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 3bkh_1_A DATA FIRST_RESID -7 DATA SEQUENCE HHHHHGSIXK VLRKGDRGDE VCQLQTLLNL CGYDVGKPDG IFGNNTFNQV DATA SEQUENCE VKFQKDNCLD SDGIVGKNTW AELFSKYSPP IPYKTIPXPT ANKSRAAATP DATA SEQUENCE VXNAVENATG VRSQLLLTFA SIESAFDYEI KAKTSSATGW FQFLTGTWKT DATA SEQUENCE XIENYGXKYG VLTDPTGALR KDPRISALXG AELIKENXNI LRPVLKREPT DATA SEQUENCE DTDLYLAHFF GPGAARRFLT TGQNELAATH FPKEAQANPS IFYNKDGSPK DATA SEQUENCE TIQEVYNLXD GKVAAHRK 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 -7 H HA 0.000 nan 4.556 nan 0.000 0.296 -7 H C 0.000 175.437 175.328 0.182 0.000 0.993 -7 H CA 0.000 56.137 56.048 0.149 0.000 1.023 -7 H CB 0.000 29.915 29.762 0.255 0.000 1.292 -6 H N 0.332 119.751 119.070 0.582 0.000 2.548 -6 H HA 0.060 4.616 4.556 -0.000 0.000 0.268 -6 H C 1.639 177.076 175.328 0.182 0.000 0.975 -6 H CA 0.777 57.022 56.048 0.329 0.000 1.195 -6 H CB 0.325 30.207 29.762 0.201 0.000 1.397 -6 H HN 0.365 nan 8.280 nan 0.000 0.572 -5 H N -0.858 118.393 119.070 0.300 0.000 2.428 -5 H HA -0.099 4.457 4.556 -0.000 0.000 0.296 -5 H C 2.169 177.632 175.328 0.226 0.000 1.062 -5 H CA 0.929 57.096 56.048 0.198 0.000 1.350 -5 H CB 0.241 30.076 29.762 0.121 0.000 1.403 -5 H HN 0.499 nan 8.280 nan 0.000 0.533 -4 H N 0.197 119.458 119.070 0.319 0.000 2.395 -4 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 -4 H C 2.132 177.611 175.328 0.252 0.000 1.070 -4 H CA 1.246 57.434 56.048 0.234 0.000 1.356 -4 H CB -0.015 29.856 29.762 0.182 0.000 1.401 -4 H HN 0.515 nan 8.280 nan 0.000 0.524 -3 H N -0.484 118.747 119.070 0.269 0.000 2.357 -3 H HA -0.065 4.491 4.556 -0.000 0.000 0.301 -3 H C 2.145 177.566 175.328 0.154 0.000 1.082 -3 H CA 0.816 56.975 56.048 0.184 0.000 1.342 -3 H CB 0.019 29.896 29.762 0.192 0.000 1.389 -3 H HN 0.454 nan 8.280 nan 0.000 0.511 -2 G N -0.510 108.428 108.800 0.229 0.000 2.471 -2 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 -2 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 -2 G C 1.810 176.714 174.900 0.006 0.000 1.125 -2 G CA 0.714 45.842 45.100 0.047 0.000 0.775 -2 G HN 0.453 nan 8.290 nan 0.000 0.548 -1 S N 0.182 115.899 115.700 0.028 0.000 2.402 -1 S HA 0.036 4.506 4.470 -0.000 0.000 0.229 -1 S C 1.433 175.984 174.600 -0.082 0.000 1.021 -1 S CA 0.737 58.919 58.200 -0.029 0.000 0.974 -1 S CB -0.381 62.753 63.200 -0.111 0.000 0.800 -1 S HN 0.494 nan 8.310 nan 0.000 0.484 3 V N 5.505 125.543 119.914 0.207 0.000 2.427 3 V HA 0.235 4.355 4.120 -0.000 0.000 0.268 3 V C 0.230 176.416 176.094 0.152 0.000 1.046 3 V CA -0.261 62.164 62.300 0.207 0.000 0.970 3 V CB 0.381 32.268 31.823 0.106 0.000 1.001 3 V HN 0.523 nan 8.190 nan 0.000 0.476 4 L N 6.696 128.017 121.223 0.162 0.000 2.343 4 L HA 0.686 5.026 4.340 -0.000 0.000 0.275 4 L C 0.311 177.137 176.870 -0.073 0.000 1.056 4 L CA -0.512 54.393 54.840 0.110 0.000 0.804 4 L CB 1.313 43.533 42.059 0.268 0.000 1.203 4 L HN 0.573 nan 8.230 nan 0.000 0.440 5 R N 0.950 121.264 120.500 -0.310 0.000 2.836 5 R HA 0.350 4.689 4.340 -0.000 0.000 0.269 5 R C -1.020 174.586 176.300 -1.157 0.000 1.010 5 R CA -1.169 54.581 56.100 -0.582 0.000 0.930 5 R CB 2.256 32.393 30.300 -0.271 0.000 1.218 5 R HN 0.414 nan 8.270 nan 0.000 0.473 6 K N 0.619 120.352 120.400 -1.110 0.000 2.447 6 K HA 0.077 4.397 4.320 -0.000 0.000 0.281 6 K C 0.463 176.852 176.600 -0.351 0.000 1.031 6 K CA 1.471 57.281 56.287 -0.794 0.000 1.019 6 K CB 0.218 32.550 32.500 -0.280 0.000 0.918 6 K HN 0.805 nan 8.250 nan 0.000 0.476 7 G N 3.470 112.174 108.800 -0.159 0.000 2.316 7 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.203 7 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.203 7 G C -0.249 174.637 174.900 -0.023 0.000 0.999 7 G CA -0.088 44.971 45.100 -0.068 0.000 0.649 7 G HN 0.688 nan 8.290 nan 0.000 0.489 8 D N 1.267 121.650 120.400 -0.030 0.000 2.398 8 D HA 0.640 5.280 4.640 -0.000 0.000 0.247 8 D C 0.936 177.296 176.300 0.100 0.000 1.227 8 D CA 0.358 54.379 54.000 0.034 0.000 0.980 8 D CB 0.533 41.359 40.800 0.044 0.000 1.106 8 D HN 0.737 nan 8.370 nan 0.000 0.493 9 R N -1.260 119.290 120.500 0.084 0.000 2.664 9 R HA 0.644 4.984 4.340 -0.000 0.000 0.260 9 R C -0.339 175.997 176.300 0.060 0.000 1.062 9 R CA -1.081 55.067 56.100 0.079 0.000 0.902 9 R CB 1.130 31.465 30.300 0.058 0.000 1.258 9 R HN 0.664 nan 8.270 nan 0.000 0.465 10 G N 0.936 109.768 108.800 0.052 0.000 2.357 10 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.289 10 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.289 10 G C -0.493 174.423 174.900 0.026 0.000 1.302 10 G CA -0.210 44.911 45.100 0.035 0.000 0.936 10 G HN 0.440 nan 8.290 nan 0.000 0.513 11 D N -0.041 120.362 120.400 0.005 0.000 2.158 11 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 11 D C 2.131 178.430 176.300 -0.000 0.000 0.995 11 D CA 1.855 55.842 54.000 -0.022 0.000 0.846 11 D CB 0.138 40.908 40.800 -0.050 0.000 0.941 11 D HN 0.505 nan 8.370 nan 0.000 0.456 12 E N 0.367 120.591 120.200 0.040 0.000 2.031 12 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 12 E C 2.346 179.058 176.600 0.188 0.000 0.994 12 E CA 0.358 56.826 56.400 0.114 0.000 0.800 12 E CB -0.351 29.435 29.700 0.144 0.000 0.752 12 E HN 0.077 nan 8.360 nan 0.000 0.447 13 V N 0.381 120.380 119.914 0.141 0.000 2.720 13 V HA -0.269 3.851 4.120 -0.000 0.000 0.256 13 V C 2.292 178.399 176.094 0.022 0.000 1.082 13 V CA 1.510 63.872 62.300 0.103 0.000 1.101 13 V CB -0.403 31.492 31.823 0.121 0.000 0.693 13 V HN 0.505 nan 8.190 nan 0.000 0.479 14 C N 0.011 119.324 119.300 0.022 0.000 2.486 14 C HA -0.116 4.344 4.460 -0.000 0.000 0.279 14 C C 2.820 177.796 174.990 -0.024 0.000 1.302 14 C CA 1.056 60.064 59.018 -0.018 0.000 1.720 14 C CB -0.751 26.970 27.740 -0.031 0.000 2.030 14 C HN 0.633 nan 8.230 nan 0.000 0.490 15 Q N 0.123 119.931 119.800 0.013 0.000 2.167 15 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 15 Q C 2.055 178.107 176.000 0.087 0.000 0.970 15 Q CA 1.466 57.287 55.803 0.030 0.000 0.855 15 Q CB -0.344 28.422 28.738 0.047 0.000 0.911 15 Q HN 0.674 nan 8.270 nan 0.000 0.438 16 L N 1.097 122.387 121.223 0.112 0.000 1.976 16 L HA -0.240 4.100 4.340 -0.000 0.000 0.209 16 L C 2.126 178.875 176.870 -0.202 0.000 1.071 16 L CA 1.942 56.724 54.840 -0.097 0.000 0.746 16 L CB -0.525 41.388 42.059 -0.242 0.000 0.890 16 L HN 0.129 nan 8.230 nan 0.000 0.432 17 Q N -1.054 118.638 119.800 -0.181 0.000 2.135 17 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 17 Q C 1.935 177.862 176.000 -0.122 0.000 0.981 17 Q CA 2.235 57.931 55.803 -0.178 0.000 0.856 17 Q CB -0.445 28.207 28.738 -0.145 0.000 0.902 17 Q HN 0.619 nan 8.270 nan 0.000 0.425 18 T N 1.465 115.966 114.554 -0.089 0.000 2.674 18 T HA -0.128 4.222 4.350 -0.000 0.000 0.265 18 T C 1.887 176.551 174.700 -0.060 0.000 1.039 18 T CA 1.013 63.075 62.100 -0.063 0.000 1.150 18 T CB -0.302 68.530 68.868 -0.061 0.000 0.864 18 T HN 0.178 nan 8.240 nan 0.000 0.427 19 L N 0.421 121.591 121.223 -0.088 0.000 2.042 19 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 19 L C 2.570 179.363 176.870 -0.127 0.000 1.076 19 L CA 1.159 55.941 54.840 -0.097 0.000 0.749 19 L CB -0.671 41.307 42.059 -0.136 0.000 0.893 19 L HN 0.248 nan 8.230 nan 0.000 0.432 20 L N -0.386 120.707 121.223 -0.216 0.000 2.046 20 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 20 L C 2.395 179.250 176.870 -0.025 0.000 1.077 20 L CA 1.100 55.806 54.840 -0.222 0.000 0.747 20 L CB -0.553 41.341 42.059 -0.274 0.000 0.896 20 L HN 0.384 nan 8.230 nan 0.000 0.432 21 N N -0.172 118.511 118.700 -0.029 0.000 2.188 21 N HA -0.123 4.617 4.740 -0.000 0.000 0.184 21 N C 1.585 177.115 175.510 0.034 0.000 1.018 21 N CA 0.977 54.029 53.050 0.004 0.000 0.858 21 N CB -0.195 38.283 38.487 -0.014 0.000 0.989 21 N HN 0.130 nan 8.380 nan 0.000 0.426 22 L N 0.096 121.350 121.223 0.051 0.000 2.622 22 L HA 0.015 4.355 4.340 -0.000 0.000 0.233 22 L C 1.473 178.424 176.870 0.134 0.000 1.156 22 L CA 0.574 55.477 54.840 0.104 0.000 0.866 22 L CB -0.620 41.551 42.059 0.187 0.000 0.980 22 L HN 0.173 nan 8.230 nan 0.000 0.448 23 C N -1.466 117.918 119.300 0.139 0.000 3.065 23 C HA 0.547 5.007 4.460 -0.000 0.000 0.285 23 C C 1.727 176.852 174.990 0.225 0.000 1.257 23 C CA 0.221 59.375 59.018 0.226 0.000 1.691 23 C CB -0.374 27.516 27.740 0.251 0.000 2.089 23 C HN 0.720 nan 8.230 nan 0.000 0.630 24 G N -0.415 108.443 108.800 0.098 0.000 2.168 24 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.197 24 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.197 24 G C -0.282 174.454 174.900 -0.275 0.000 0.997 24 G CA -0.359 44.682 45.100 -0.098 0.000 0.658 24 G HN 0.525 nan 8.290 nan 0.000 0.513 25 Y N 1.503 121.793 120.300 -0.016 0.000 2.717 25 Y HA 0.480 5.030 4.550 -0.000 0.000 0.329 25 Y C 0.406 176.269 175.900 -0.061 0.000 1.017 25 Y CA -1.103 56.977 58.100 -0.032 0.000 1.275 25 Y CB 0.917 39.349 38.460 -0.046 0.000 1.109 25 Y HN 0.169 nan 8.280 nan 0.000 0.511 26 D N 2.320 122.730 120.400 0.017 0.000 2.412 26 D HA 0.098 4.738 4.640 -0.000 0.000 0.257 26 D C 0.768 177.067 176.300 -0.002 0.000 1.217 26 D CA 0.305 54.304 54.000 -0.002 0.000 0.897 26 D CB 1.096 41.885 40.800 -0.019 0.000 1.132 26 D HN 0.382 nan 8.370 nan 0.000 0.493 27 V N 1.420 121.320 119.914 -0.024 0.000 3.604 27 V HA 0.597 4.717 4.120 -0.000 0.000 0.277 27 V C 1.048 177.120 176.094 -0.037 0.000 1.399 27 V CA 0.480 62.753 62.300 -0.044 0.000 1.034 27 V CB -0.443 31.323 31.823 -0.095 0.000 0.824 27 V HN 0.801 nan 8.190 nan 0.000 0.439 28 G N 0.885 109.667 108.800 -0.029 0.000 2.549 28 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.404 28 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.404 28 G C -0.496 174.389 174.900 -0.025 0.000 1.292 28 G CA -0.240 44.847 45.100 -0.022 0.000 0.935 28 G HN 0.542 nan 8.290 nan 0.000 0.512 29 K N 1.091 121.481 120.400 -0.017 0.000 2.416 29 K HA 0.333 4.653 4.320 -0.000 0.000 0.283 29 K C -2.024 174.563 176.600 -0.022 0.000 1.037 29 K CA -0.882 55.396 56.287 -0.015 0.000 0.995 29 K CB 0.182 32.678 32.500 -0.006 0.000 0.938 29 K HN 0.197 nan 8.250 nan 0.000 0.475 30 P HA -0.020 nan 4.420 nan 0.000 0.263 30 P C -0.804 176.484 177.300 -0.021 0.000 1.195 30 P CA 0.152 63.231 63.100 -0.035 0.000 0.762 30 P CB 0.626 32.302 31.700 -0.039 0.000 0.799 31 D N 1.296 121.685 120.400 -0.019 0.000 2.479 31 D HA 0.168 4.808 4.640 -0.000 0.000 0.221 31 D C 1.267 177.568 176.300 0.002 0.000 1.104 31 D CA 0.314 54.312 54.000 -0.004 0.000 0.849 31 D CB -0.358 40.443 40.800 0.001 0.000 1.072 31 D HN 0.457 nan 8.370 nan 0.000 0.502 32 G N 1.048 109.847 108.800 -0.002 0.000 2.141 32 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.231 32 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.231 32 G C 0.138 175.062 174.900 0.041 0.000 0.984 32 G CA 0.152 45.261 45.100 0.015 0.000 0.660 32 G HN 0.699 nan 8.290 nan 0.000 0.525 33 I N -2.984 117.611 120.570 0.042 0.000 2.411 33 I HA 0.715 4.885 4.170 -0.000 0.000 0.284 33 I C -0.176 176.014 176.117 0.121 0.000 1.012 33 I CA -1.623 59.724 61.300 0.080 0.000 1.119 33 I CB 1.207 39.242 38.000 0.057 0.000 1.261 33 I HN -0.104 nan 8.210 nan 0.000 0.448 34 F N 6.823 126.776 119.950 0.005 0.000 2.556 34 F HA 0.572 5.099 4.527 0.000 0.000 0.344 34 F C 0.831 176.643 175.800 0.020 0.000 1.255 34 F CA -0.246 57.761 58.000 0.011 0.000 1.091 34 F CB 0.088 39.096 39.000 0.014 0.000 1.325 34 F HN 0.693 nan 8.300 nan 0.000 0.627 35 G N 4.196 113.176 108.800 0.301 0.000 2.945 35 G HA2 0.068 4.028 3.960 -0.000 0.000 0.156 35 G HA3 0.068 4.028 3.960 -0.000 0.000 0.156 35 G C 0.707 175.759 174.900 0.253 0.000 1.375 35 G CA -0.336 44.895 45.100 0.219 0.000 1.039 35 G HN 0.509 nan 8.290 nan 0.000 0.586 36 N N -0.393 118.388 118.700 0.135 0.000 2.251 36 N HA -0.064 4.676 4.740 -0.000 0.000 0.181 36 N C 2.055 177.660 175.510 0.158 0.000 1.019 36 N CA 0.404 53.538 53.050 0.139 0.000 0.862 36 N CB 0.072 38.592 38.487 0.055 0.000 0.992 36 N HN 0.408 nan 8.380 nan 0.000 0.429 37 N N 0.081 118.829 118.700 0.080 0.000 2.104 37 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 37 N C 1.286 176.800 175.510 0.005 0.000 1.024 37 N CA 1.368 54.443 53.050 0.042 0.000 0.853 37 N CB -0.013 38.479 38.487 0.008 0.000 1.008 37 N HN 0.184 nan 8.380 nan 0.000 0.424 38 T N 0.550 115.068 114.554 -0.059 0.000 2.777 38 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 38 T C 1.528 176.099 174.700 -0.216 0.000 1.040 38 T CA 0.694 62.631 62.100 -0.272 0.000 1.141 38 T CB -0.400 68.114 68.868 -0.589 0.000 0.868 38 T HN 0.227 nan 8.240 nan 0.000 0.444 39 F N 2.889 122.821 119.950 -0.030 0.000 2.102 39 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 39 F C 1.847 177.686 175.800 0.065 0.000 1.105 39 F CA 1.277 59.399 58.000 0.204 0.000 1.239 39 F CB -0.455 38.726 39.000 0.303 0.000 0.991 39 F HN 0.055 nan 8.300 nan 0.000 0.474 40 N N -0.087 118.756 118.700 0.238 0.000 2.244 40 N HA -0.157 4.583 4.740 -0.000 0.000 0.183 40 N C 1.644 177.154 175.510 -0.001 0.000 1.016 40 N CA 1.076 54.200 53.050 0.122 0.000 0.866 40 N CB -0.338 38.249 38.487 0.166 0.000 0.980 40 N HN 0.305 nan 8.380 nan 0.000 0.430 41 Q N -0.085 119.701 119.800 -0.023 0.000 2.187 41 Q HA 0.131 4.471 4.340 -0.000 0.000 0.199 41 Q C 1.797 177.713 176.000 -0.139 0.000 0.957 41 Q CA 0.467 56.265 55.803 -0.009 0.000 0.857 41 Q CB -0.021 28.713 28.738 -0.007 0.000 0.929 41 Q HN 0.147 nan 8.270 nan 0.000 0.453 42 V N -0.781 118.989 119.914 -0.240 0.000 2.307 42 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 42 V C 2.094 178.054 176.094 -0.222 0.000 1.045 42 V CA 1.454 63.583 62.300 -0.285 0.000 1.024 42 V CB -0.551 31.090 31.823 -0.304 0.000 0.651 42 V HN 0.156 nan 8.190 nan 0.000 0.449 43 V N -0.005 119.726 119.914 -0.305 0.000 2.255 43 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 43 V C 2.433 178.447 176.094 -0.134 0.000 1.051 43 V CA 2.571 64.713 62.300 -0.264 0.000 1.018 43 V CB -0.654 30.977 31.823 -0.321 0.000 0.641 43 V HN 0.559 nan 8.190 nan 0.000 0.445 44 K N -0.526 119.833 120.400 -0.068 0.000 2.009 44 K HA -0.253 4.067 4.320 -0.000 0.000 0.210 44 K C 2.157 178.736 176.600 -0.034 0.000 1.049 44 K CA 2.184 58.477 56.287 0.011 0.000 0.929 44 K CB -0.410 32.168 32.500 0.130 0.000 0.714 44 K HN 0.364 nan 8.250 nan 0.000 0.440 45 F N 2.093 121.836 119.950 -0.345 0.000 2.120 45 F HA -0.264 4.262 4.527 -0.000 0.000 0.300 45 F C 2.132 177.722 175.800 -0.350 0.000 1.095 45 F CA 1.820 59.428 58.000 -0.654 0.000 1.249 45 F CB -0.141 38.266 39.000 -0.989 0.000 0.995 45 F HN 0.198 nan 8.300 nan 0.000 0.480 46 Q N 0.042 119.690 119.800 -0.253 0.000 2.079 46 Q HA -0.184 4.156 4.340 -0.000 0.000 0.200 46 Q C 2.218 178.071 176.000 -0.246 0.000 0.974 46 Q CA 1.700 57.344 55.803 -0.265 0.000 0.840 46 Q CB -0.153 28.495 28.738 -0.149 0.000 0.898 46 Q HN 0.446 nan 8.270 nan 0.000 0.430 47 K N 0.527 120.823 120.400 -0.173 0.000 2.057 47 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 47 K C 1.576 178.095 176.600 -0.135 0.000 1.050 47 K CA 1.308 57.522 56.287 -0.121 0.000 0.935 47 K CB 0.018 32.476 32.500 -0.070 0.000 0.715 47 K HN 0.139 nan 8.250 nan 0.000 0.439 48 D N 0.618 120.926 120.400 -0.153 0.000 2.263 48 D HA -0.108 4.532 4.640 -0.000 0.000 0.208 48 D C 1.039 177.216 176.300 -0.206 0.000 0.971 48 D CA 0.973 54.895 54.000 -0.130 0.000 0.867 48 D CB -0.061 40.711 40.800 -0.047 0.000 0.929 48 D HN 0.180 nan 8.370 nan 0.000 0.492 49 N N -0.507 117.992 118.700 -0.335 0.000 2.187 49 N HA 0.027 4.767 4.740 -0.000 0.000 0.212 49 N C -0.234 175.150 175.510 -0.210 0.000 1.152 49 N CA 0.016 52.870 53.050 -0.327 0.000 0.872 49 N CB 0.791 38.929 38.487 -0.581 0.000 1.025 49 N HN -0.004 nan 8.380 nan 0.000 0.514 50 C N 1.391 120.592 119.300 -0.164 0.000 4.354 50 C HA -0.159 4.301 4.460 -0.000 0.000 0.307 50 C C 0.295 175.225 174.990 -0.101 0.000 1.318 50 C CA -0.126 58.827 59.018 -0.108 0.000 2.060 50 C CB -2.980 24.714 27.740 -0.076 0.000 1.283 50 C HN 0.313 nan 8.230 nan 0.000 0.723 51 L N 0.031 121.181 121.223 -0.122 0.000 2.303 51 L HA 0.576 4.916 4.340 -0.000 0.000 0.266 51 L C 0.181 177.002 176.870 -0.082 0.000 1.011 51 L CA -0.651 54.131 54.840 -0.097 0.000 0.818 51 L CB 0.641 42.627 42.059 -0.122 0.000 1.326 51 L HN 0.064 nan 8.230 nan 0.000 0.435 52 D N 1.195 121.559 120.400 -0.061 0.000 2.346 52 D HA 0.026 4.666 4.640 -0.000 0.000 0.267 52 D C 0.202 176.461 176.300 -0.069 0.000 1.320 52 D CA 0.195 54.163 54.000 -0.053 0.000 0.951 52 D CB 0.630 41.408 40.800 -0.037 0.000 1.079 52 D HN 0.439 nan 8.370 nan 0.000 0.509 53 S N 1.268 116.924 115.700 -0.074 0.000 3.900 53 S HA 0.113 4.583 4.470 -0.000 0.000 0.248 53 S C 0.281 174.833 174.600 -0.080 0.000 1.310 53 S CA -0.802 57.342 58.200 -0.092 0.000 0.915 53 S CB -0.023 63.124 63.200 -0.088 0.000 1.588 53 S HN 0.325 nan 8.310 nan 0.000 0.472 54 D N -0.030 120.319 120.400 -0.084 0.000 2.500 54 D HA 0.323 4.962 4.640 -0.000 0.000 0.217 54 D C 1.308 177.564 176.300 -0.074 0.000 1.159 54 D CA 0.080 54.055 54.000 -0.042 0.000 0.828 54 D CB -0.225 40.569 40.800 -0.009 0.000 1.039 54 D HN 0.616 nan 8.370 nan 0.000 0.512 55 G N 0.483 109.142 108.800 -0.235 0.000 2.217 55 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.246 55 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.246 55 G C 0.097 174.924 174.900 -0.120 0.000 0.990 55 G CA 0.055 44.914 45.100 -0.401 0.000 0.627 55 G HN 0.400 nan 8.290 nan 0.000 0.522 56 I N 1.708 122.232 120.570 -0.077 0.000 2.416 56 I HA 0.360 4.530 4.170 -0.000 0.000 0.288 56 I C 0.499 176.561 176.117 -0.092 0.000 1.051 56 I CA -0.646 60.618 61.300 -0.059 0.000 1.375 56 I CB 1.640 39.617 38.000 -0.038 0.000 1.407 56 I HN -0.112 nan 8.210 nan 0.000 0.516 57 V N 6.873 126.725 119.914 -0.104 0.000 2.288 57 V HA 0.424 4.544 4.120 -0.000 0.000 0.266 57 V C 0.751 176.735 176.094 -0.183 0.000 1.048 57 V CA -0.218 61.918 62.300 -0.274 0.000 0.842 57 V CB 0.239 31.781 31.823 -0.469 0.000 1.064 57 V HN 0.962 nan 8.190 nan 0.000 0.472 58 G N 2.732 111.477 108.800 -0.092 0.000 2.971 58 G HA2 0.381 4.341 3.960 -0.000 0.000 0.235 58 G HA3 0.381 4.341 3.960 -0.000 0.000 0.235 58 G C 0.682 175.706 174.900 0.206 0.000 1.351 58 G CA -0.313 44.849 45.100 0.104 0.000 1.039 58 G HN 0.516 nan 8.290 nan 0.000 0.563 59 K N -0.357 120.164 120.400 0.202 0.000 2.032 59 K HA -0.217 4.103 4.320 -0.000 0.000 0.218 59 K C 2.147 178.839 176.600 0.153 0.000 1.054 59 K CA 2.242 58.645 56.287 0.193 0.000 0.941 59 K CB -0.276 32.316 32.500 0.153 0.000 0.720 59 K HN 0.432 nan 8.250 nan 0.000 0.449 60 N N -0.214 118.563 118.700 0.127 0.000 2.104 60 N HA -0.127 4.613 4.740 -0.000 0.000 0.190 60 N C 1.810 177.312 175.510 -0.013 0.000 1.024 60 N CA 1.975 55.090 53.050 0.107 0.000 0.853 60 N CB -0.546 37.999 38.487 0.096 0.000 1.008 60 N HN 0.345 nan 8.380 nan 0.000 0.424 61 T N 0.064 114.577 114.554 -0.067 0.000 2.821 61 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 61 T C 1.634 176.167 174.700 -0.277 0.000 1.046 61 T CA 0.880 62.897 62.100 -0.138 0.000 1.139 61 T CB -0.328 68.397 68.868 -0.238 0.000 0.871 61 T HN 0.387 nan 8.240 nan 0.000 0.454 62 W N 1.427 122.505 121.300 -0.371 0.000 2.354 62 W HA -0.006 4.654 4.660 -0.000 0.000 0.315 62 W C 2.901 178.769 176.519 -1.086 0.000 1.206 62 W CA 0.636 57.507 57.345 -0.790 0.000 1.290 62 W CB -0.478 28.566 29.460 -0.692 0.000 1.152 62 W HN 0.177 nan 8.180 nan 0.000 0.489 63 A N 0.022 122.623 122.820 -0.365 0.000 1.940 63 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 63 A C 1.736 179.153 177.584 -0.279 0.000 1.176 63 A CA 2.166 54.005 52.037 -0.329 0.000 0.631 63 A CB -0.772 17.911 19.000 -0.527 0.000 0.814 63 A HN 0.303 nan 8.150 nan 0.000 0.446 64 E N 0.031 120.123 120.200 -0.180 0.000 2.047 64 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 64 E C 1.873 178.531 176.600 0.097 0.000 0.987 64 E CA 1.159 57.557 56.400 -0.002 0.000 0.799 64 E CB -0.367 29.386 29.700 0.089 0.000 0.752 64 E HN 0.604 nan 8.360 nan 0.000 0.449 65 L N -0.408 120.773 121.223 -0.069 0.000 2.012 65 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 65 L C 2.176 179.086 176.870 0.066 0.000 1.073 65 L CA 1.022 55.763 54.840 -0.165 0.000 0.748 65 L CB -0.519 41.255 42.059 -0.476 0.000 0.891 65 L HN 0.179 nan 8.230 nan 0.000 0.431 66 F N -0.753 119.143 119.950 -0.090 0.000 2.333 66 F HA -0.183 4.344 4.527 -0.000 0.000 0.300 66 F C 2.832 178.549 175.800 -0.138 0.000 1.083 66 F CA 1.221 59.109 58.000 -0.187 0.000 1.395 66 F CB -1.229 37.498 39.000 -0.455 0.000 1.056 66 F HN 0.053 nan 8.300 nan 0.000 0.529 67 S N -0.874 114.845 115.700 0.032 0.000 2.439 67 S HA -0.015 4.455 4.470 -0.000 0.000 0.224 67 S C 2.037 176.725 174.600 0.146 0.000 1.029 67 S CA 0.551 58.794 58.200 0.071 0.000 0.946 67 S CB 0.033 63.265 63.200 0.054 0.000 0.797 67 S HN 0.102 nan 8.310 nan 0.000 0.504 68 K N 0.850 121.368 120.400 0.197 0.000 2.308 68 K HA 0.137 4.457 4.320 -0.000 0.000 0.197 68 K C 0.552 177.241 176.600 0.149 0.000 1.049 68 K CA -0.112 56.283 56.287 0.180 0.000 0.991 68 K CB -0.625 32.036 32.500 0.268 0.000 0.836 68 K HN 0.680 nan 8.250 nan 0.000 0.500 69 Y N 1.599 121.948 120.300 0.082 0.000 2.788 69 Y HA 0.035 4.585 4.550 -0.000 0.000 0.341 69 Y C -0.236 175.702 175.900 0.064 0.000 1.258 69 Y CA -0.297 57.841 58.100 0.063 0.000 1.503 69 Y CB 0.333 38.823 38.460 0.050 0.000 1.325 69 Y HN -0.237 nan 8.280 nan 0.000 0.614 70 S N 6.327 121.928 115.700 -0.166 0.000 2.498 70 S HA 0.334 4.804 4.470 -0.000 0.000 0.324 70 S C -2.694 171.826 174.600 -0.134 0.000 1.071 70 S CA -1.298 56.766 58.200 -0.226 0.000 1.113 70 S CB 1.020 64.175 63.200 -0.074 0.000 0.976 70 S HN 0.548 nan 8.310 nan 0.000 0.462 71 P HA 0.119 nan 4.420 nan 0.000 0.265 71 P C -1.584 175.728 177.300 0.020 0.000 1.222 71 P CA -1.095 62.018 63.100 0.021 0.000 0.767 71 P CB 0.156 31.877 31.700 0.034 0.000 0.801 72 P HA -0.064 nan 4.420 nan 0.000 0.220 72 P C 0.130 177.445 177.300 0.025 0.000 1.148 72 P CA 1.488 64.592 63.100 0.007 0.000 0.803 72 P CB 0.356 32.046 31.700 -0.016 0.000 0.782 73 I N 0.660 121.258 120.570 0.046 0.000 2.787 73 I HA 0.236 4.406 4.170 -0.000 0.000 0.275 73 I C -2.708 173.563 176.117 0.256 0.000 1.371 73 I CA -2.335 59.053 61.300 0.147 0.000 0.949 73 I CB 1.861 40.000 38.000 0.232 0.000 1.407 73 I HN -0.237 nan 8.210 nan 0.000 0.557 74 P HA -0.101 nan 4.420 nan 0.000 0.264 74 P C 0.525 177.939 177.300 0.190 0.000 1.193 74 P CA 0.248 63.456 63.100 0.179 0.000 0.763 74 P CB 0.342 32.069 31.700 0.044 0.000 0.810 75 Y N 2.522 122.918 120.300 0.161 0.000 2.556 75 Y HA -0.114 4.436 4.550 -0.000 0.000 0.290 75 Y C 1.658 177.588 175.900 0.049 0.000 1.149 75 Y CA 1.122 59.272 58.100 0.084 0.000 1.329 75 Y CB -1.104 37.387 38.460 0.051 0.000 0.975 75 Y HN 0.106 nan 8.280 nan 0.000 0.561 76 K N 0.809 120.958 120.400 -0.419 0.000 2.439 76 K HA -0.036 4.284 4.320 -0.000 0.000 0.197 76 K C 1.950 178.478 176.600 -0.119 0.000 1.041 76 K CA 1.271 57.352 56.287 -0.343 0.000 0.970 76 K CB -0.642 31.647 32.500 -0.352 0.000 0.773 76 K HN 0.665 nan 8.250 nan 0.000 0.479 77 T N -1.828 112.700 114.554 -0.043 0.000 3.055 77 T HA 0.051 4.401 4.350 -0.000 0.000 0.265 77 T C 0.584 175.298 174.700 0.023 0.000 1.111 77 T CA 0.129 62.231 62.100 0.004 0.000 1.118 77 T CB -0.120 68.771 68.868 0.038 0.000 0.909 77 T HN -0.175 nan 8.240 nan 0.000 0.501 78 I N 4.563 125.153 120.570 0.034 0.000 2.342 78 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 78 I C -1.781 174.358 176.117 0.036 0.000 1.010 78 I CA -3.044 58.287 61.300 0.052 0.000 1.308 78 I CB 1.109 39.157 38.000 0.079 0.000 1.400 78 I HN 0.076 nan 8.210 nan 0.000 0.488 82 T N -1.330 113.283 114.554 0.099 0.000 2.849 82 T HA 0.271 4.621 4.350 -0.000 0.000 0.270 82 T C 0.826 175.586 174.700 0.100 0.000 1.066 82 T CA 1.383 63.530 62.100 0.079 0.000 1.130 82 T CB -0.166 68.735 68.868 0.054 0.000 0.864 82 T HN 0.857 nan 8.240 nan 0.000 0.481 83 A N 0.158 123.064 122.820 0.142 0.000 2.594 83 A HA 0.640 4.960 4.320 -0.000 0.000 0.291 83 A C -0.891 176.839 177.584 0.245 0.000 1.105 83 A CA -1.008 51.118 52.037 0.149 0.000 0.694 83 A CB 0.995 20.046 19.000 0.085 0.000 1.291 83 A HN 0.381 nan 8.150 nan 0.000 0.410 84 N N -0.324 118.473 118.700 0.162 0.000 2.476 84 N HA 0.348 5.088 4.740 -0.000 0.000 0.275 84 N C -0.297 175.272 175.510 0.099 0.000 1.190 84 N CA -0.312 52.783 53.050 0.075 0.000 0.977 84 N CB 0.464 38.753 38.487 -0.330 0.000 1.200 84 N HN 0.604 nan 8.380 nan 0.000 0.515 85 K N -0.740 119.767 120.400 0.178 0.000 3.193 85 K HA -0.189 4.131 4.320 -0.000 0.000 0.294 85 K C -0.840 175.853 176.600 0.155 0.000 1.185 85 K CA 0.450 56.860 56.287 0.204 0.000 0.866 85 K CB -1.509 31.041 32.500 0.083 0.000 1.227 85 K HN 0.374 nan 8.250 nan 0.000 0.467 86 S N 0.137 115.903 115.700 0.109 0.000 2.474 86 S HA 0.349 4.819 4.470 -0.000 0.000 0.321 86 S C 0.869 175.203 174.600 -0.443 0.000 1.080 86 S CA -0.868 57.276 58.200 -0.093 0.000 1.106 86 S CB 1.707 64.897 63.200 -0.017 0.000 0.984 86 S HN 0.356 nan 8.310 nan 0.000 0.464 87 R N 3.995 123.992 120.500 -0.839 0.000 2.092 87 R HA -0.026 4.314 4.340 -0.000 0.000 0.231 87 R C 1.905 177.852 176.300 -0.589 0.000 1.119 87 R CA 1.684 56.960 56.100 -1.373 0.000 0.970 87 R CB -0.560 29.130 30.300 -1.016 0.000 0.864 87 R HN 0.720 nan 8.270 nan 0.000 0.440 88 A N 0.647 123.273 122.820 -0.323 0.000 1.969 88 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 88 A C 2.285 179.810 177.584 -0.099 0.000 1.169 88 A CA 1.364 53.301 52.037 -0.166 0.000 0.635 88 A CB -0.519 18.417 19.000 -0.106 0.000 0.810 88 A HN 0.521 nan 8.150 nan 0.000 0.445 89 A N -0.384 122.393 122.820 -0.071 0.000 1.968 89 A HA 0.313 4.633 4.320 -0.000 0.000 0.217 89 A C 2.318 179.956 177.584 0.090 0.000 1.169 89 A CA 1.551 53.608 52.037 0.034 0.000 0.638 89 A CB -0.647 18.411 19.000 0.097 0.000 0.812 89 A HN 0.944 nan 8.150 nan 0.000 0.446 90 A N -1.052 121.783 122.820 0.024 0.000 2.119 90 A HA 0.073 4.393 4.320 -0.000 0.000 0.216 90 A C 2.142 179.726 177.584 0.001 0.000 1.152 90 A CA 1.755 53.829 52.037 0.061 0.000 0.708 90 A CB -0.879 18.003 19.000 -0.195 0.000 0.805 90 A HN 0.390 nan 8.150 nan 0.000 0.460 91 T N 1.350 115.875 114.554 -0.049 0.000 2.622 91 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 91 T C -0.079 174.633 174.700 0.021 0.000 1.047 91 T CA 1.814 63.898 62.100 -0.026 0.000 1.159 91 T CB -1.154 67.686 68.868 -0.046 0.000 0.863 91 T HN 0.497 nan 8.240 nan 0.000 0.422 92 P HA 0.012 nan 4.420 nan 0.000 0.216 92 P C 0.916 178.259 177.300 0.072 0.000 1.150 92 P CA 0.779 63.907 63.100 0.046 0.000 0.837 92 P CB -0.326 31.401 31.700 0.044 0.000 0.786 96 A N 1.291 124.141 122.820 0.050 0.000 1.902 96 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 96 A C 2.068 179.681 177.584 0.049 0.000 1.181 96 A CA 2.047 54.115 52.037 0.051 0.000 0.623 96 A CB -0.647 18.388 19.000 0.058 0.000 0.818 96 A HN 0.088 nan 8.150 nan 0.000 0.443 97 V N -0.032 119.912 119.914 0.050 0.000 2.515 97 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 97 V C 2.460 178.564 176.094 0.017 0.000 1.058 97 V CA 2.148 64.464 62.300 0.027 0.000 1.064 97 V CB -0.647 31.197 31.823 0.035 0.000 0.675 97 V HN 0.773 nan 8.190 nan 0.000 0.461 98 E N 0.387 120.600 120.200 0.021 0.000 2.072 98 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 98 E C 2.076 178.689 176.600 0.021 0.000 0.985 98 E CA 1.239 57.646 56.400 0.012 0.000 0.801 98 E CB -0.073 29.634 29.700 0.011 0.000 0.750 98 E HN 0.571 nan 8.360 nan 0.000 0.452 99 N N 0.234 118.952 118.700 0.029 0.000 2.223 99 N HA -0.139 4.600 4.740 -0.000 0.000 0.185 99 N C 1.566 177.104 175.510 0.047 0.000 1.016 99 N CA 1.229 54.300 53.050 0.034 0.000 0.863 99 N CB -0.118 38.391 38.487 0.036 0.000 0.983 99 N HN 0.229 nan 8.380 nan 0.000 0.429 100 A N 0.043 122.899 122.820 0.060 0.000 1.935 100 A HA -0.042 4.278 4.320 -0.000 0.000 0.214 100 A C 2.190 179.837 177.584 0.105 0.000 1.178 100 A CA 1.862 53.958 52.037 0.099 0.000 0.640 100 A CB -0.396 18.680 19.000 0.125 0.000 0.825 100 A HN 0.461 nan 8.150 nan 0.000 0.447 101 T N -6.224 108.366 114.554 0.059 0.000 2.971 101 T HA 0.441 4.791 4.350 -0.000 0.000 0.252 101 T C 1.442 176.150 174.700 0.013 0.000 1.022 101 T CA 1.108 63.233 62.100 0.041 0.000 0.980 101 T CB 0.572 69.436 68.868 -0.007 0.000 1.044 101 T HN 1.636 nan 8.240 nan 0.000 0.501 102 G N 1.095 109.901 108.800 0.011 0.000 2.217 102 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.246 102 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.246 102 G C 0.063 174.957 174.900 -0.011 0.000 0.990 102 G CA -0.089 45.013 45.100 0.004 0.000 0.627 102 G HN 0.738 nan 8.290 nan 0.000 0.522 103 V N 2.448 122.345 119.914 -0.028 0.000 2.508 103 V HA 0.328 4.448 4.120 -0.000 0.000 0.281 103 V C 1.377 177.449 176.094 -0.036 0.000 1.041 103 V CA -0.421 61.850 62.300 -0.048 0.000 1.016 103 V CB 1.039 32.808 31.823 -0.090 0.000 0.984 103 V HN 0.409 nan 8.190 nan 0.000 0.478 104 R N 3.157 123.638 120.500 -0.031 0.000 2.504 104 R HA -0.010 4.330 4.340 -0.000 0.000 0.291 104 R C 1.602 177.892 176.300 -0.018 0.000 0.974 104 R CA 0.529 56.618 56.100 -0.017 0.000 1.077 104 R CB 0.396 30.690 30.300 -0.011 0.000 0.926 104 R HN 0.985 nan 8.270 nan 0.000 0.407 105 S N 2.473 118.172 115.700 -0.001 0.000 2.419 105 S HA -0.217 4.253 4.470 -0.000 0.000 0.233 105 S C 1.357 175.964 174.600 0.012 0.000 1.016 105 S CA 0.836 59.042 58.200 0.009 0.000 0.974 105 S CB -0.008 63.202 63.200 0.016 0.000 0.786 105 S HN 0.579 nan 8.310 nan 0.000 0.492 106 Q N 1.066 120.872 119.800 0.010 0.000 2.084 106 Q HA 0.072 4.411 4.340 -0.000 0.000 0.202 106 Q C 2.132 178.149 176.000 0.027 0.000 0.978 106 Q CA 1.199 57.013 55.803 0.019 0.000 0.844 106 Q CB -0.651 28.097 28.738 0.017 0.000 0.898 106 Q HN 0.487 nan 8.270 nan 0.000 0.426 107 L N 0.026 121.254 121.223 0.007 0.000 2.027 107 L HA -0.086 4.254 4.340 -0.000 0.000 0.206 107 L C 1.790 178.645 176.870 -0.025 0.000 1.074 107 L CA 1.604 56.439 54.840 -0.008 0.000 0.745 107 L CB -0.516 41.491 42.059 -0.087 0.000 0.898 107 L HN 0.248 nan 8.230 nan 0.000 0.433 108 L N -1.374 119.830 121.223 -0.032 0.000 2.127 108 L HA -0.245 4.095 4.340 -0.000 0.000 0.211 108 L C 2.509 179.408 176.870 0.048 0.000 1.089 108 L CA 1.147 56.027 54.840 0.068 0.000 0.757 108 L CB -0.631 41.494 42.059 0.110 0.000 0.899 108 L HN 0.313 nan 8.230 nan 0.000 0.434 109 L N -0.857 120.381 121.223 0.026 0.000 2.027 109 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 109 L C 2.678 179.531 176.870 -0.029 0.000 1.074 109 L CA 1.435 56.300 54.840 0.042 0.000 0.745 109 L CB -0.761 41.360 42.059 0.103 0.000 0.898 109 L HN 0.230 nan 8.230 nan 0.000 0.433 110 T N -0.242 114.326 114.554 0.024 0.000 2.684 110 T HA -0.191 4.158 4.350 -0.000 0.000 0.267 110 T C 1.644 176.238 174.700 -0.176 0.000 1.036 110 T CA 1.531 63.618 62.100 -0.021 0.000 1.148 110 T CB -0.341 68.563 68.868 0.060 0.000 0.863 110 T HN 0.051 nan 8.240 nan 0.000 0.436 111 F N 1.672 121.417 119.950 -0.342 0.000 2.102 111 F HA 0.073 4.599 4.527 -0.000 0.000 0.298 111 F C 2.698 178.084 175.800 -0.690 0.000 1.105 111 F CA 0.545 58.288 58.000 -0.428 0.000 1.239 111 F CB -1.129 37.770 39.000 -0.169 0.000 0.991 111 F HN 0.133 nan 8.300 nan 0.000 0.474 112 A N -1.508 120.883 122.820 -0.714 0.000 2.019 112 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 112 A C 2.391 179.236 177.584 -1.230 0.000 1.164 112 A CA 1.900 53.240 52.037 -1.161 0.000 0.644 112 A CB -1.006 17.158 19.000 -1.393 0.000 0.805 112 A HN 0.349 nan 8.150 nan 0.000 0.449 113 S N -0.339 114.636 115.700 -1.209 0.000 2.362 113 S HA -0.057 4.412 4.470 -0.000 0.000 0.221 113 S C 1.841 175.911 174.600 -0.884 0.000 1.032 113 S CA 1.195 58.745 58.200 -1.083 0.000 0.973 113 S CB -0.464 62.448 63.200 -0.480 0.000 0.849 113 S HN 0.517 nan 8.310 nan 0.000 0.465 114 I N 1.231 121.130 120.570 -1.118 0.000 2.394 114 I HA -0.052 4.118 4.170 -0.000 0.000 0.251 114 I C 2.479 178.228 176.117 -0.613 0.000 1.136 114 I CA 0.927 61.486 61.300 -1.236 0.000 1.425 114 I CB -0.320 36.987 38.000 -1.156 0.000 1.079 114 I HN 0.216 nan 8.210 nan 0.000 0.425 115 E N 0.842 120.740 120.200 -0.504 0.000 2.086 115 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 115 E C 1.850 178.322 176.600 -0.214 0.000 0.975 115 E CA 1.602 57.839 56.400 -0.271 0.000 0.813 115 E CB 0.047 29.608 29.700 -0.232 0.000 0.768 115 E HN 0.557 nan 8.360 nan 0.000 0.457 116 S N -1.843 113.688 115.700 -0.282 0.000 2.993 116 S HA 0.499 4.969 4.470 -0.000 0.000 0.257 116 S C 0.790 175.306 174.600 -0.140 0.000 0.997 116 S CA 0.321 58.434 58.200 -0.145 0.000 1.191 116 S CB 0.866 64.051 63.200 -0.024 0.000 1.143 116 S HN 0.187 nan 8.310 nan 0.000 0.655 117 A N 0.831 123.491 122.820 -0.266 0.000 2.748 117 A HA -0.151 4.169 4.320 -0.000 0.000 0.297 117 A C 0.760 178.367 177.584 0.037 0.000 1.508 117 A CA 0.971 52.929 52.037 -0.133 0.000 0.799 117 A CB -2.773 16.233 19.000 0.009 0.000 1.011 117 A HN 1.432 nan 8.150 nan 0.000 0.500 118 F N -2.925 117.001 119.950 -0.040 0.000 2.884 118 F HA -0.167 4.360 4.527 -0.000 0.000 0.294 118 F C 0.379 176.433 175.800 0.425 0.000 0.723 118 F CA 1.212 59.265 58.000 0.088 0.000 1.294 118 F CB -1.749 37.263 39.000 0.019 0.000 1.551 118 F HN 0.625 nan 8.300 nan 0.000 0.363 119 D N 0.989 121.590 120.400 0.335 0.000 2.380 119 D HA 0.195 4.835 4.640 -0.000 0.000 0.230 119 D C 0.718 177.079 176.300 0.102 0.000 1.154 119 D CA -0.453 53.611 54.000 0.106 0.000 0.859 119 D CB 0.184 40.985 40.800 0.001 0.000 1.045 119 D HN 0.332 nan 8.370 nan 0.000 0.495 120 Y N 1.733 122.000 120.300 -0.054 0.000 2.465 120 Y HA 0.330 4.880 4.550 -0.000 0.000 0.311 120 Y C 1.178 176.947 175.900 -0.218 0.000 1.204 120 Y CA -0.159 57.691 58.100 -0.417 0.000 1.272 120 Y CB -0.022 37.772 38.460 -1.111 0.000 1.083 120 Y HN 0.345 nan 8.280 nan 0.000 0.508 121 E N -0.396 119.714 120.200 -0.150 0.000 2.508 121 E HA 0.155 4.505 4.350 -0.000 0.000 0.217 121 E C 0.282 176.842 176.600 -0.067 0.000 0.896 121 E CA -0.238 56.106 56.400 -0.093 0.000 1.118 121 E CB 0.495 30.101 29.700 -0.157 0.000 1.133 121 E HN 0.217 nan 8.360 nan 0.000 0.526 122 I N 2.776 123.312 120.570 -0.058 0.000 2.906 122 I HA -0.114 4.056 4.170 -0.000 0.000 0.301 122 I C -0.096 176.003 176.117 -0.029 0.000 1.221 122 I CA 0.878 62.156 61.300 -0.037 0.000 1.435 122 I CB 0.267 38.253 38.000 -0.022 0.000 1.345 122 I HN -0.063 nan 8.210 nan 0.000 0.558 123 K N 7.809 128.191 120.400 -0.031 0.000 2.507 123 K HA 0.580 4.900 4.320 -0.000 0.000 0.253 123 K C -0.568 176.018 176.600 -0.023 0.000 0.969 123 K CA -0.499 55.771 56.287 -0.029 0.000 0.908 123 K CB 1.206 33.686 32.500 -0.034 0.000 1.127 123 K HN 0.585 nan 8.250 nan 0.000 0.437 124 A N 4.255 127.063 122.820 -0.020 0.000 2.587 124 A HA 0.051 4.371 4.320 -0.000 0.000 0.235 124 A C 0.385 177.960 177.584 -0.015 0.000 1.044 124 A CA 0.256 52.283 52.037 -0.017 0.000 0.754 124 A CB 0.190 19.178 19.000 -0.019 0.000 0.968 124 A HN 0.792 nan 8.150 nan 0.000 0.509 125 K N 1.482 121.875 120.400 -0.011 0.000 2.418 125 K HA -0.001 4.319 4.320 -0.000 0.000 0.195 125 K C 0.931 177.527 176.600 -0.007 0.000 1.035 125 K CA 1.279 57.560 56.287 -0.009 0.000 1.003 125 K CB 0.016 32.512 32.500 -0.007 0.000 0.793 125 K HN 0.742 nan 8.250 nan 0.000 0.494 126 T N 0.069 114.618 114.554 -0.008 0.000 3.054 126 T HA 0.089 4.439 4.350 -0.000 0.000 0.255 126 T C 0.675 175.368 174.700 -0.012 0.000 1.035 126 T CA -0.050 62.046 62.100 -0.007 0.000 0.941 126 T CB 0.241 69.107 68.868 -0.004 0.000 1.026 126 T HN 0.288 nan 8.240 nan 0.000 0.533 127 S N -0.680 115.011 115.700 -0.014 0.000 2.761 127 S HA 0.353 4.823 4.470 -0.000 0.000 0.290 127 S C 0.573 175.165 174.600 -0.013 0.000 1.222 127 S CA -0.416 57.775 58.200 -0.015 0.000 0.954 127 S CB 0.732 63.917 63.200 -0.026 0.000 1.281 127 S HN -0.095 nan 8.310 nan 0.000 0.527 128 S N 1.077 116.772 115.700 -0.009 0.000 2.421 128 S HA 0.456 4.926 4.470 -0.000 0.000 0.224 128 S C 1.202 175.797 174.600 -0.008 0.000 1.035 128 S CA 0.339 58.536 58.200 -0.006 0.000 0.953 128 S CB -0.881 62.326 63.200 0.011 0.000 0.810 128 S HN 1.432 nan 8.310 nan 0.000 0.497 129 A N 2.452 125.270 122.820 -0.002 0.000 2.538 129 A HA 0.143 4.463 4.320 -0.000 0.000 0.282 129 A C 0.327 177.906 177.584 -0.007 0.000 0.945 129 A CA 0.744 52.782 52.037 0.001 0.000 1.041 129 A CB -0.514 18.474 19.000 -0.020 0.000 0.791 129 A HN 0.296 nan 8.150 nan 0.000 0.445 130 T N 1.420 115.972 114.554 -0.003 0.000 2.906 130 T HA 0.767 5.117 4.350 -0.000 0.000 0.295 130 T C 0.464 175.165 174.700 0.002 0.000 1.061 130 T CA 0.618 62.700 62.100 -0.030 0.000 1.000 130 T CB 1.746 70.559 68.868 -0.093 0.000 1.103 130 T HN 2.469 nan 8.240 nan 0.000 0.486 131 G N 0.858 109.663 108.800 0.008 0.000 2.782 131 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.228 131 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.228 131 G C 0.426 175.431 174.900 0.176 0.000 1.372 131 G CA -0.041 45.100 45.100 0.068 0.000 0.862 131 G HN 0.683 nan 8.290 nan 0.000 0.547 132 W N -0.209 121.125 121.300 0.057 0.000 2.305 132 W HA -0.038 4.622 4.660 -0.000 0.000 0.308 132 W C 2.299 178.551 176.519 -0.445 0.000 1.226 132 W CA 1.998 59.236 57.345 -0.177 0.000 1.253 132 W CB -0.800 28.566 29.460 -0.157 0.000 1.146 132 W HN 0.384 nan 8.180 nan 0.000 0.507 133 F N 0.070 120.148 119.950 0.213 0.000 2.641 133 F HA 0.147 4.674 4.527 -0.000 0.000 0.302 133 F C 0.848 176.557 175.800 -0.151 0.000 1.098 133 F CA 0.025 58.012 58.000 -0.022 0.000 1.318 133 F CB -0.615 38.316 39.000 -0.116 0.000 1.035 133 F HN -0.328 nan 8.300 nan 0.000 0.551 134 Q N 0.638 120.474 119.800 0.059 0.000 2.439 134 Q HA -0.231 4.109 4.340 -0.000 0.000 0.361 134 Q C -0.996 174.998 176.000 -0.010 0.000 1.408 134 Q CA 0.706 56.522 55.803 0.021 0.000 1.052 134 Q CB -1.896 26.842 28.738 0.001 0.000 1.233 134 Q HN 0.298 nan 8.270 nan 0.000 0.347 135 F N 0.534 120.552 119.950 0.113 0.000 2.410 135 F HA 0.318 4.845 4.527 -0.000 0.000 0.348 135 F C 1.382 177.204 175.800 0.038 0.000 1.106 135 F CA -0.526 57.547 58.000 0.122 0.000 1.163 135 F CB 0.714 39.842 39.000 0.213 0.000 1.129 135 F HN 0.158 nan 8.300 nan 0.000 0.516 136 L N 2.609 123.996 121.223 0.274 0.000 2.466 136 L HA 0.183 4.523 4.340 -0.000 0.000 0.257 136 L C 1.448 178.431 176.870 0.189 0.000 1.189 136 L CA -0.324 54.605 54.840 0.149 0.000 0.813 136 L CB 0.538 42.652 42.059 0.093 0.000 1.118 136 L HN 0.669 nan 8.230 nan 0.000 0.471 137 T N 0.829 115.452 114.554 0.115 0.000 2.720 137 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 137 T C 1.689 176.485 174.700 0.160 0.000 1.037 137 T CA 1.572 63.749 62.100 0.129 0.000 1.144 137 T CB -0.301 68.609 68.868 0.070 0.000 0.864 137 T HN 0.922 nan 8.240 nan 0.000 0.444 138 G N 1.881 110.751 108.800 0.116 0.000 2.511 138 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 138 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 138 G C 1.879 176.846 174.900 0.111 0.000 1.218 138 G CA 1.865 47.020 45.100 0.093 0.000 0.788 138 G HN 0.597 nan 8.290 nan 0.000 0.560 139 T N -2.574 112.073 114.554 0.155 0.000 2.803 139 T HA -0.206 4.144 4.350 -0.000 0.000 0.269 139 T C 2.051 176.844 174.700 0.154 0.000 1.052 139 T CA 1.415 63.623 62.100 0.180 0.000 1.136 139 T CB -0.489 68.545 68.868 0.276 0.000 0.864 139 T HN 0.529 nan 8.240 nan 0.000 0.467 140 W N 2.488 123.767 121.300 -0.036 0.000 2.355 140 W HA -0.085 4.574 4.660 -0.000 0.000 0.309 140 W C 2.267 178.685 176.519 -0.167 0.000 1.206 140 W CA 1.463 58.674 57.345 -0.222 0.000 1.284 140 W CB -0.267 29.109 29.460 -0.141 0.000 1.145 140 W HN 0.265 nan 8.180 nan 0.000 0.502 141 K N 0.360 120.758 120.400 -0.003 0.000 2.032 141 K HA -0.131 4.188 4.320 -0.000 0.000 0.209 141 K C 0.981 177.468 176.600 -0.188 0.000 1.048 141 K CA 1.751 57.965 56.287 -0.122 0.000 0.927 141 K CB -0.621 31.872 32.500 -0.012 0.000 0.712 141 K HN -0.065 nan 8.250 nan 0.000 0.441 145 E N 1.856 121.894 120.200 -0.270 0.000 2.153 145 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 145 E C 1.008 177.463 176.600 -0.242 0.000 0.988 145 E CA 2.031 58.300 56.400 -0.219 0.000 0.811 145 E CB -0.374 29.221 29.700 -0.176 0.000 0.746 145 E HN 0.596 nan 8.360 nan 0.000 0.466 146 N N -1.265 117.253 118.700 -0.304 0.000 2.373 146 N HA 0.048 4.788 4.740 -0.000 0.000 0.181 146 N C 0.105 175.164 175.510 -0.750 0.000 1.082 146 N CA 0.444 53.188 53.050 -0.510 0.000 0.885 146 N CB 0.344 38.463 38.487 -0.613 0.000 0.977 146 N HN 0.161 nan 8.380 nan 0.000 0.462 147 Y N -1.220 119.010 120.300 -0.117 0.000 2.459 147 Y HA 0.346 4.896 4.550 -0.000 0.000 0.271 147 Y C 1.518 177.381 175.900 -0.062 0.000 1.063 147 Y CA -0.645 57.412 58.100 -0.072 0.000 1.216 147 Y CB -0.225 38.231 38.460 -0.005 0.000 1.335 147 Y HN -0.148 nan 8.280 nan 0.000 0.550 151 Y N 0.164 120.552 120.300 0.147 0.000 2.612 151 Y HA 0.363 4.912 4.550 -0.000 0.000 0.250 151 Y C 0.780 176.834 175.900 0.257 0.000 1.175 151 Y CA 0.158 58.364 58.100 0.176 0.000 1.205 151 Y CB 1.875 40.422 38.460 0.145 0.000 1.201 151 Y HN 0.255 nan 8.280 nan 0.000 0.532 152 G N 0.816 109.823 108.800 0.346 0.000 2.171 152 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.238 152 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.238 152 G C -0.685 174.427 174.900 0.355 0.000 1.039 152 G CA 0.254 45.577 45.100 0.371 0.000 0.759 152 G HN 0.363 nan 8.290 nan 0.000 0.501 153 V N 1.178 121.234 119.914 0.236 0.000 2.509 153 V HA 0.559 4.679 4.120 -0.000 0.000 0.289 153 V C 0.914 177.001 176.094 -0.012 0.000 1.026 153 V CA -0.902 61.453 62.300 0.093 0.000 0.872 153 V CB 0.974 32.761 31.823 -0.061 0.000 1.017 153 V HN 0.095 nan 8.190 nan 0.000 0.436 154 L N 4.372 125.582 121.223 -0.022 0.000 2.168 154 L HA 0.338 4.678 4.340 -0.000 0.000 0.203 154 L C 1.173 177.919 176.870 -0.205 0.000 1.078 154 L CA 1.470 56.211 54.840 -0.165 0.000 0.780 154 L CB -0.809 41.087 42.059 -0.271 0.000 0.939 154 L HN 0.739 nan 8.230 nan 0.000 0.451 155 T N -1.223 113.196 114.554 -0.225 0.000 2.894 155 T HA 0.368 4.718 4.350 -0.000 0.000 0.309 155 T C -1.632 172.961 174.700 -0.178 0.000 1.208 155 T CA -0.477 61.413 62.100 -0.350 0.000 1.016 155 T CB 1.962 70.399 68.868 -0.718 0.000 1.192 155 T HN 0.043 nan 8.240 nan 0.000 0.491 156 D N 3.284 123.607 120.400 -0.129 0.000 2.735 156 D HA 0.415 5.055 4.640 -0.000 0.000 0.291 156 D C -1.830 174.492 176.300 0.037 0.000 1.205 156 D CA -1.622 52.390 54.000 0.020 0.000 0.777 156 D CB 1.199 42.125 40.800 0.211 0.000 1.234 156 D HN 0.219 nan 8.370 nan 0.000 0.520 157 P HA -0.175 nan 4.420 nan 0.000 0.217 157 P C 1.205 178.514 177.300 0.014 0.000 1.158 157 P CA 1.492 64.579 63.100 -0.023 0.000 0.887 157 P CB 0.256 31.927 31.700 -0.047 0.000 0.792 158 T N -2.564 111.998 114.554 0.014 0.000 2.951 158 T HA 0.096 4.446 4.350 -0.000 0.000 0.268 158 T C 1.607 176.317 174.700 0.018 0.000 1.073 158 T CA 1.217 63.322 62.100 0.008 0.000 1.134 158 T CB -0.962 67.903 68.868 -0.005 0.000 0.884 158 T HN 0.338 nan 8.240 nan 0.000 0.479 159 G N 0.868 109.712 108.800 0.074 0.000 2.148 159 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.254 159 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.254 159 G C 1.017 175.828 174.900 -0.148 0.000 0.981 159 G CA 0.366 45.489 45.100 0.039 0.000 0.670 159 G HN 0.766 nan 8.290 nan 0.000 0.528 160 A N -0.381 122.408 122.820 -0.053 0.000 2.067 160 A HA 0.350 4.670 4.320 -0.000 0.000 0.219 160 A C 2.266 179.792 177.584 -0.096 0.000 1.158 160 A CA 1.592 53.583 52.037 -0.077 0.000 0.661 160 A CB -0.206 18.776 19.000 -0.029 0.000 0.801 160 A HN 0.803 nan 8.150 nan 0.000 0.452 161 L N -1.040 120.159 121.223 -0.040 0.000 2.551 161 L HA -0.048 4.291 4.340 -0.000 0.000 0.228 161 L C 2.345 179.089 176.870 -0.211 0.000 1.153 161 L CA 0.342 55.176 54.840 -0.010 0.000 0.851 161 L CB -0.294 41.869 42.059 0.174 0.000 0.959 161 L HN 0.359 nan 8.230 nan 0.000 0.451 162 R N 0.104 120.236 120.500 -0.614 0.000 2.293 162 R HA -0.130 4.210 4.340 -0.000 0.000 0.219 162 R C 1.709 177.820 176.300 -0.316 0.000 1.091 162 R CA 0.785 56.382 56.100 -0.838 0.000 1.004 162 R CB -0.059 29.666 30.300 -0.958 0.000 0.865 162 R HN 0.353 nan 8.270 nan 0.000 0.469 163 K N 0.055 120.337 120.400 -0.197 0.000 2.400 163 K HA -0.007 4.313 4.320 -0.000 0.000 0.194 163 K C 0.210 176.768 176.600 -0.069 0.000 1.033 163 K CA 0.118 56.362 56.287 -0.072 0.000 1.021 163 K CB 0.300 32.780 32.500 -0.034 0.000 0.808 163 K HN 0.021 nan 8.250 nan 0.000 0.505 164 D N 1.720 122.040 120.400 -0.133 0.000 2.316 164 D HA 0.046 4.685 4.640 -0.000 0.000 0.245 164 D C -1.624 174.502 176.300 -0.290 0.000 1.171 164 D CA -2.277 51.605 54.000 -0.197 0.000 0.856 164 D CB 1.549 42.312 40.800 -0.062 0.000 1.090 164 D HN -0.082 nan 8.370 nan 0.000 0.476 165 P HA -0.166 nan 4.420 nan 0.000 0.216 165 P C 1.149 178.349 177.300 -0.167 0.000 1.150 165 P CA 0.955 63.569 63.100 -0.810 0.000 0.837 165 P CB 0.616 31.297 31.700 -1.697 0.000 0.786 166 R N -0.556 119.895 120.500 -0.082 0.000 2.070 166 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 166 R C 2.535 178.897 176.300 0.104 0.000 1.138 166 R CA 1.301 57.459 56.100 0.097 0.000 0.936 166 R CB -1.293 29.110 30.300 0.172 0.000 0.839 166 R HN 0.155 nan 8.270 nan 0.000 0.429 167 I N 0.941 121.547 120.570 0.059 0.000 2.286 167 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 167 I C 1.680 177.886 176.117 0.148 0.000 1.115 167 I CA 1.550 62.833 61.300 -0.029 0.000 1.392 167 I CB -0.096 37.775 38.000 -0.216 0.000 1.065 167 I HN 0.021 nan 8.210 nan 0.000 0.418 168 S N 0.879 116.739 115.700 0.268 0.000 2.368 168 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 168 S C 2.200 177.029 174.600 0.382 0.000 1.030 168 S CA 1.185 59.670 58.200 0.475 0.000 0.999 168 S CB -0.691 62.804 63.200 0.492 0.000 0.844 168 S HN 0.668 nan 8.310 nan 0.000 0.459 169 A N 1.600 124.647 122.820 0.378 0.000 1.898 169 A HA 0.083 4.403 4.320 -0.000 0.000 0.216 169 A C 1.059 178.581 177.584 -0.103 0.000 1.181 169 A CA 0.781 52.958 52.037 0.234 0.000 0.620 169 A CB -0.559 18.720 19.000 0.464 0.000 0.819 169 A HN 0.307 nan 8.150 nan 0.000 0.442 173 A N 1.019 123.623 122.820 -0.360 0.000 1.969 173 A HA 0.124 4.444 4.320 -0.000 0.000 0.218 173 A C 1.995 179.452 177.584 -0.211 0.000 1.169 173 A CA 2.151 54.037 52.037 -0.252 0.000 0.635 173 A CB -0.312 18.575 19.000 -0.188 0.000 0.810 173 A HN 0.302 nan 8.150 nan 0.000 0.445 174 E N -0.413 119.634 120.200 -0.255 0.000 2.072 174 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 174 E C 1.988 178.431 176.600 -0.261 0.000 0.985 174 E CA 1.152 57.309 56.400 -0.405 0.000 0.801 174 E CB -0.521 28.714 29.700 -0.776 0.000 0.750 174 E HN 0.538 nan 8.360 nan 0.000 0.452 175 L N 1.178 122.345 121.223 -0.093 0.000 2.017 175 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 175 L C 2.269 179.169 176.870 0.049 0.000 1.073 175 L CA 1.414 56.297 54.840 0.073 0.000 0.745 175 L CB -0.422 41.802 42.059 0.275 0.000 0.894 175 L HN 0.039 nan 8.230 nan 0.000 0.432 176 I N -0.774 119.781 120.570 -0.025 0.000 2.286 176 I HA -0.326 3.844 4.170 -0.000 0.000 0.248 176 I C 2.532 178.628 176.117 -0.036 0.000 1.115 176 I CA 1.301 62.566 61.300 -0.058 0.000 1.392 176 I CB -0.379 37.484 38.000 -0.227 0.000 1.065 176 I HN 0.295 nan 8.210 nan 0.000 0.418 177 K N 0.772 121.134 120.400 -0.064 0.000 2.002 177 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 177 K C 2.022 178.626 176.600 0.008 0.000 1.048 177 K CA 1.632 57.895 56.287 -0.041 0.000 0.930 177 K CB -0.074 32.379 32.500 -0.078 0.000 0.714 177 K HN 0.351 nan 8.250 nan 0.000 0.438 178 E N 0.773 120.986 120.200 0.022 0.000 2.070 178 E HA -0.164 4.186 4.350 -0.000 0.000 0.197 178 E C 0.606 177.254 176.600 0.079 0.000 1.004 178 E CA 0.880 57.325 56.400 0.074 0.000 0.805 178 E CB -0.278 29.489 29.700 0.112 0.000 0.744 178 E HN 0.383 nan 8.360 nan 0.000 0.451 182 I N 1.111 121.723 120.570 0.070 0.000 2.406 182 I HA -0.044 4.126 4.170 -0.000 0.000 0.249 182 I C 1.544 177.706 176.117 0.076 0.000 1.122 182 I CA 0.852 62.196 61.300 0.074 0.000 1.431 182 I CB -0.014 38.037 38.000 0.085 0.000 1.087 182 I HN 0.155 nan 8.210 nan 0.000 0.424 183 L N 0.582 121.854 121.223 0.083 0.000 2.131 183 L HA -0.104 4.236 4.340 -0.000 0.000 0.206 183 L C 2.755 179.667 176.870 0.070 0.000 1.087 183 L CA 0.922 55.813 54.840 0.086 0.000 0.767 183 L CB -0.597 41.525 42.059 0.104 0.000 0.917 183 L HN 0.267 nan 8.230 nan 0.000 0.441 184 R N 0.180 120.717 120.500 0.062 0.000 2.127 184 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 184 R C -0.623 175.703 176.300 0.043 0.000 1.134 184 R CA 0.935 57.065 56.100 0.050 0.000 0.975 184 R CB -2.219 28.108 30.300 0.044 0.000 0.865 184 R HN 0.278 nan 8.270 nan 0.000 0.447 185 P HA -0.154 nan 4.420 nan 0.000 0.216 185 P C 0.698 178.019 177.300 0.035 0.000 1.153 185 P CA 1.136 64.258 63.100 0.037 0.000 0.858 185 P CB 0.165 31.889 31.700 0.040 0.000 0.789 186 V N 0.363 120.302 119.914 0.040 0.000 2.260 186 V HA 0.488 4.608 4.120 -0.000 0.000 0.262 186 V C -1.044 175.071 176.094 0.035 0.000 1.163 186 V CA -0.519 61.802 62.300 0.036 0.000 1.194 186 V CB -0.709 31.139 31.823 0.041 0.000 1.339 186 V HN -0.158 nan 8.190 nan 0.000 0.492 187 L N 3.930 125.170 121.223 0.029 0.000 3.111 187 L HA 0.372 4.712 4.340 -0.000 0.000 0.259 187 L C -0.299 176.585 176.870 0.022 0.000 0.946 187 L CA -0.354 54.502 54.840 0.026 0.000 1.119 187 L CB 1.752 43.836 42.059 0.040 0.000 1.698 187 L HN 0.388 nan 8.230 nan 0.000 0.540 188 K N 4.643 125.051 120.400 0.014 0.000 3.000 188 K HA 0.447 4.767 4.320 -0.000 0.000 0.265 188 K C -0.267 176.343 176.600 0.016 0.000 1.260 188 K CA 0.172 56.467 56.287 0.013 0.000 1.209 188 K CB -0.193 32.311 32.500 0.006 0.000 1.484 188 K HN 0.560 nan 8.250 nan 0.000 0.283 189 R N 0.035 120.549 120.500 0.023 0.000 2.825 189 R HA 0.105 4.445 4.340 -0.000 0.000 0.274 189 R C -1.503 174.819 176.300 0.037 0.000 1.026 189 R CA -0.681 55.436 56.100 0.028 0.000 0.867 189 R CB 0.729 31.046 30.300 0.029 0.000 1.268 189 R HN 0.119 nan 8.270 nan 0.000 0.491 190 E N 2.884 123.107 120.200 0.039 0.000 2.289 190 E HA 0.268 4.618 4.350 -0.000 0.000 0.278 190 E C -2.239 174.396 176.600 0.058 0.000 1.032 190 E CA -1.694 54.732 56.400 0.043 0.000 0.854 190 E CB 1.215 30.938 29.700 0.037 0.000 1.046 190 E HN 0.328 nan 8.360 nan 0.000 0.409 191 P HA -0.064 nan 4.420 nan 0.000 0.261 191 P C -0.085 177.274 177.300 0.098 0.000 1.173 191 P CA 0.450 63.604 63.100 0.091 0.000 0.760 191 P CB 0.515 32.272 31.700 0.094 0.000 0.783 192 T N 1.116 115.746 114.554 0.125 0.000 2.810 192 T HA 0.082 4.432 4.350 -0.000 0.000 0.277 192 T C 1.237 176.033 174.700 0.160 0.000 0.973 192 T CA -0.388 61.789 62.100 0.128 0.000 0.949 192 T CB 0.304 69.259 68.868 0.144 0.000 1.075 192 T HN 0.417 nan 8.240 nan 0.000 0.537 193 D N 0.376 120.867 120.400 0.153 0.000 2.144 193 D HA -0.076 4.564 4.640 -0.000 0.000 0.199 193 D C 1.814 178.253 176.300 0.233 0.000 0.984 193 D CA 1.520 55.656 54.000 0.227 0.000 0.834 193 D CB -1.107 39.800 40.800 0.177 0.000 0.955 193 D HN 0.521 nan 8.370 nan 0.000 0.465 194 T N 0.775 115.413 114.554 0.140 0.000 2.777 194 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 194 T C 1.282 176.102 174.700 0.200 0.000 1.040 194 T CA 1.478 63.634 62.100 0.093 0.000 1.141 194 T CB -0.275 68.581 68.868 -0.021 0.000 0.868 194 T HN 0.168 nan 8.240 nan 0.000 0.444 195 D N 1.397 121.952 120.400 0.259 0.000 2.117 195 D HA -0.024 4.616 4.640 -0.000 0.000 0.197 195 D C 2.110 178.557 176.300 0.246 0.000 0.987 195 D CA 0.878 55.039 54.000 0.269 0.000 0.829 195 D CB -0.323 40.611 40.800 0.223 0.000 0.961 195 D HN 0.335 nan 8.370 nan 0.000 0.460 196 L N -0.351 121.042 121.223 0.283 0.000 2.217 196 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 196 L C 2.399 179.563 176.870 0.491 0.000 1.107 196 L CA 0.566 55.623 54.840 0.362 0.000 0.783 196 L CB -0.324 41.950 42.059 0.359 0.000 0.919 196 L HN 0.015 nan 8.230 nan 0.000 0.442 197 Y N 0.338 120.757 120.300 0.198 0.000 2.263 197 Y HA -0.144 4.406 4.550 -0.000 0.000 0.292 197 Y C 2.176 178.055 175.900 -0.035 0.000 1.130 197 Y CA 0.959 58.990 58.100 -0.115 0.000 1.179 197 Y CB 0.041 38.257 38.460 -0.408 0.000 0.998 197 Y HN -0.029 nan 8.280 nan 0.000 0.532 198 L N 0.058 121.258 121.223 -0.038 0.000 2.046 198 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 198 L C 2.680 179.542 176.870 -0.013 0.000 1.077 198 L CA 1.997 56.770 54.840 -0.113 0.000 0.747 198 L CB -1.650 40.436 42.059 0.044 0.000 0.896 198 L HN 0.271 nan 8.230 nan 0.000 0.432 199 A N -1.575 121.308 122.820 0.105 0.000 1.933 199 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 199 A C 2.286 179.929 177.584 0.097 0.000 1.175 199 A CA 1.769 53.888 52.037 0.137 0.000 0.628 199 A CB -0.850 18.256 19.000 0.178 0.000 0.814 199 A HN 0.571 nan 8.150 nan 0.000 0.444 200 H N -2.398 116.669 119.070 -0.005 0.000 2.423 200 H HA -0.031 4.525 4.556 -0.000 0.000 0.297 200 H C 1.570 176.748 175.328 -0.250 0.000 1.075 200 H CA 1.840 57.863 56.048 -0.043 0.000 1.342 200 H CB -0.185 29.625 29.762 0.081 0.000 1.395 200 H HN 0.455 nan 8.280 nan 0.000 0.530 201 F N -0.896 118.694 119.950 -0.600 0.000 2.179 201 F HA 0.021 4.548 4.527 -0.000 0.000 0.292 201 F C 1.028 176.432 175.800 -0.660 0.000 1.089 201 F CA 0.878 58.368 58.000 -0.850 0.000 1.295 201 F CB 0.014 38.195 39.000 -1.365 0.000 1.041 201 F HN 0.110 nan 8.300 nan 0.000 0.487 202 F N 0.333 120.268 119.950 -0.026 0.000 2.695 202 F HA 0.478 5.005 4.527 -0.000 0.000 0.303 202 F C 0.865 176.647 175.800 -0.030 0.000 1.091 202 F CA 0.190 58.170 58.000 -0.034 0.000 1.300 202 F CB -0.227 38.767 39.000 -0.009 0.000 1.071 202 F HN 0.027 nan 8.300 nan 0.000 0.578 203 G N 1.255 110.109 108.800 0.089 0.000 2.675 203 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.686 203 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.686 203 G C -2.032 172.943 174.900 0.125 0.000 1.215 203 G CA -0.639 44.511 45.100 0.083 0.000 0.777 203 G HN -0.063 nan 8.290 nan 0.000 0.638 204 P HA -0.097 nan 4.420 nan 0.000 0.217 204 P C 1.959 179.341 177.300 0.136 0.000 1.150 204 P CA 2.137 65.313 63.100 0.128 0.000 0.832 204 P CB -0.124 31.645 31.700 0.115 0.000 0.787 205 G N 0.522 109.399 108.800 0.129 0.000 2.404 205 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.215 205 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.215 205 G C 1.873 176.882 174.900 0.182 0.000 1.174 205 G CA 1.139 46.321 45.100 0.137 0.000 0.780 205 G HN 0.350 nan 8.290 nan 0.000 0.537 206 A N 1.337 124.276 122.820 0.198 0.000 1.865 206 A HA 0.191 4.511 4.320 -0.000 0.000 0.217 206 A C 2.839 180.551 177.584 0.213 0.000 1.191 206 A CA 2.543 54.730 52.037 0.249 0.000 0.623 206 A CB -0.957 18.177 19.000 0.224 0.000 0.826 206 A HN 0.853 nan 8.150 nan 0.000 0.444 207 A N -0.521 122.416 122.820 0.195 0.000 1.933 207 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 207 A C 2.234 179.956 177.584 0.231 0.000 1.175 207 A CA 1.818 53.974 52.037 0.199 0.000 0.628 207 A CB -0.527 18.590 19.000 0.195 0.000 0.814 207 A HN 0.583 nan 8.150 nan 0.000 0.444 208 R N -0.540 120.079 120.500 0.198 0.000 2.083 208 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 208 R C 2.373 178.784 176.300 0.185 0.000 1.137 208 R CA 2.000 58.202 56.100 0.170 0.000 0.951 208 R CB -0.215 30.168 30.300 0.139 0.000 0.851 208 R HN 0.484 nan 8.270 nan 0.000 0.434 209 R N -0.618 120.027 120.500 0.242 0.000 2.066 209 R HA -0.120 4.219 4.340 -0.000 0.000 0.232 209 R C 2.104 178.604 176.300 0.334 0.000 1.131 209 R CA 1.822 58.089 56.100 0.278 0.000 0.955 209 R CB -0.676 29.847 30.300 0.372 0.000 0.851 209 R HN 0.230 nan 8.270 nan 0.000 0.432 210 F N 1.092 121.159 119.950 0.194 0.000 2.043 210 F HA -0.215 4.312 4.527 -0.000 0.000 0.297 210 F C 1.611 177.417 175.800 0.010 0.000 1.121 210 F CA 1.411 59.393 58.000 -0.029 0.000 1.199 210 F CB -0.246 38.457 39.000 -0.495 0.000 0.968 210 F HN -0.073 nan 8.300 nan 0.000 0.478 211 L N -0.048 121.352 121.223 0.294 0.000 2.556 211 L HA -0.147 4.193 4.340 -0.000 0.000 0.230 211 L C 1.191 178.036 176.870 -0.043 0.000 1.163 211 L CA 1.988 56.909 54.840 0.135 0.000 0.819 211 L CB -2.183 39.982 42.059 0.177 0.000 0.939 211 L HN 0.384 nan 8.230 nan 0.000 0.452 212 T N -1.804 112.723 114.554 -0.046 0.000 3.816 212 T HA 0.155 4.505 4.350 -0.000 0.000 0.232 212 T C 0.089 174.740 174.700 -0.082 0.000 1.125 212 T CA -0.119 61.942 62.100 -0.064 0.000 1.609 212 T CB -0.207 68.653 68.868 -0.013 0.000 0.805 212 T HN 0.045 nan 8.240 nan 0.000 0.647 213 T N 1.573 116.031 114.554 -0.159 0.000 3.816 213 T HA 0.537 4.887 4.350 -0.000 0.000 0.232 213 T C 0.381 174.972 174.700 -0.181 0.000 1.125 213 T CA 0.636 62.638 62.100 -0.164 0.000 1.609 213 T CB -0.836 67.975 68.868 -0.096 0.000 0.805 213 T HN 1.155 nan 8.240 nan 0.000 0.647 214 G N 3.031 111.746 108.800 -0.142 0.000 3.129 214 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.304 214 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.304 214 G C 0.352 175.189 174.900 -0.105 0.000 0.679 214 G CA 0.267 45.307 45.100 -0.100 0.000 0.812 214 G HN 0.631 nan 8.290 nan 0.000 0.409 215 Q N 1.657 121.399 119.800 -0.097 0.000 2.014 215 Q HA -0.101 4.239 4.340 -0.000 0.000 0.207 215 Q C 1.858 177.835 176.000 -0.039 0.000 0.993 215 Q CA 1.960 57.711 55.803 -0.088 0.000 0.850 215 Q CB -0.059 28.639 28.738 -0.067 0.000 0.916 215 Q HN 0.675 nan 8.270 nan 0.000 0.417 216 N N 1.266 119.957 118.700 -0.014 0.000 2.843 216 N HA 0.073 4.813 4.740 -0.000 0.000 0.284 216 N C -0.867 174.664 175.510 0.034 0.000 1.274 216 N CA 0.110 53.168 53.050 0.013 0.000 1.045 216 N CB 0.270 38.765 38.487 0.013 0.000 1.370 216 N HN 0.307 nan 8.380 nan 0.000 0.525 217 E N 0.038 120.268 120.200 0.049 0.000 2.221 217 E HA 0.377 4.727 4.350 -0.000 0.000 0.268 217 E C -0.534 176.148 176.600 0.136 0.000 0.933 217 E CA -0.715 55.751 56.400 0.109 0.000 0.809 217 E CB 1.463 31.258 29.700 0.158 0.000 1.190 217 E HN 0.114 nan 8.360 nan 0.000 0.406 218 L N 3.807 125.105 121.223 0.124 0.000 2.385 218 L HA 0.201 4.541 4.340 -0.000 0.000 0.281 218 L C 1.134 178.103 176.870 0.165 0.000 1.106 218 L CA -0.238 54.666 54.840 0.106 0.000 0.856 218 L CB 0.730 42.814 42.059 0.042 0.000 1.186 218 L HN 0.786 nan 8.230 nan 0.000 0.453 219 A N 4.044 127.035 122.820 0.285 0.000 1.865 219 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 219 A C 2.411 180.259 177.584 0.439 0.000 1.191 219 A CA 1.809 54.167 52.037 0.536 0.000 0.623 219 A CB -0.511 18.868 19.000 0.632 0.000 0.826 219 A HN 0.852 nan 8.150 nan 0.000 0.444 220 A N -1.101 121.867 122.820 0.247 0.000 2.032 220 A HA -0.142 4.178 4.320 -0.000 0.000 0.221 220 A C 2.233 179.783 177.584 -0.058 0.000 1.165 220 A CA 2.446 54.464 52.037 -0.031 0.000 0.645 220 A CB -1.291 17.666 19.000 -0.071 0.000 0.807 220 A HN 0.490 nan 8.150 nan 0.000 0.453 221 T N -0.650 113.838 114.554 -0.110 0.000 2.643 221 T HA -0.127 4.223 4.350 -0.000 0.000 0.264 221 T C 1.767 176.236 174.700 -0.386 0.000 1.045 221 T CA 1.587 63.512 62.100 -0.292 0.000 1.155 221 T CB -0.454 68.105 68.868 -0.515 0.000 0.863 221 T HN 0.704 nan 8.240 nan 0.000 0.420 222 H N -0.612 118.349 119.070 -0.181 0.000 2.502 222 H HA 0.143 4.698 4.556 -0.000 0.000 0.283 222 H C 0.047 174.837 175.328 -0.897 0.000 1.015 222 H CA 0.549 56.268 56.048 -0.548 0.000 1.298 222 H CB -0.084 29.252 29.762 -0.710 0.000 1.411 222 H HN 0.367 nan 8.280 nan 0.000 0.556 223 F N 1.830 121.783 119.950 0.005 0.000 2.471 223 F HA 0.265 4.792 4.527 -0.000 0.000 0.318 223 F C -1.661 173.937 175.800 -0.338 0.000 1.308 223 F CA -2.374 55.538 58.000 -0.146 0.000 1.162 223 F CB 1.326 40.239 39.000 -0.144 0.000 1.383 223 F HN -0.062 nan 8.300 nan 0.000 0.552 224 P HA -0.193 nan 4.420 nan 0.000 0.215 224 P C 1.117 178.343 177.300 -0.123 0.000 1.157 224 P CA 1.617 64.641 63.100 -0.127 0.000 0.863 224 P CB 0.452 32.105 31.700 -0.077 0.000 0.787 225 K N 0.358 120.711 120.400 -0.078 0.000 2.057 225 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 225 K C 2.149 178.703 176.600 -0.076 0.000 1.049 225 K CA 1.513 57.772 56.287 -0.046 0.000 0.931 225 K CB -0.867 31.631 32.500 -0.004 0.000 0.714 225 K HN 0.163 nan 8.250 nan 0.000 0.440 226 E N 0.489 120.598 120.200 -0.151 0.000 2.072 226 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 226 E C 1.987 178.286 176.600 -0.503 0.000 0.985 226 E CA 1.332 57.602 56.400 -0.218 0.000 0.801 226 E CB -0.327 29.129 29.700 -0.407 0.000 0.750 226 E HN 0.346 nan 8.360 nan 0.000 0.452 227 A N 0.727 122.966 122.820 -0.969 0.000 1.930 227 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 227 A C 2.132 179.611 177.584 -0.176 0.000 1.175 227 A CA 1.365 52.790 52.037 -1.020 0.000 0.627 227 A CB -0.375 18.088 19.000 -0.895 0.000 0.815 227 A HN 0.177 nan 8.150 nan 0.000 0.443 228 Q N -0.699 119.059 119.800 -0.070 0.000 2.311 228 Q HA 0.010 4.350 4.340 -0.000 0.000 0.203 228 Q C 1.996 178.043 176.000 0.078 0.000 0.954 228 Q CA 1.057 56.901 55.803 0.068 0.000 0.885 228 Q CB -0.129 28.630 28.738 0.034 0.000 0.963 228 Q HN 0.610 nan 8.270 nan 0.000 0.471 229 A N 0.611 123.467 122.820 0.059 0.000 1.975 229 A HA -0.024 4.296 4.320 -0.000 0.000 0.215 229 A C 0.258 177.946 177.584 0.174 0.000 1.170 229 A CA 0.715 52.811 52.037 0.098 0.000 0.656 229 A CB 0.137 19.189 19.000 0.087 0.000 0.821 229 A HN 0.402 nan 8.150 nan 0.000 0.449 230 N N -0.623 118.236 118.700 0.264 0.000 2.733 230 N HA 0.221 4.961 4.740 -0.000 0.000 0.271 230 N C -2.435 173.301 175.510 0.377 0.000 1.720 230 N CA -1.130 52.133 53.050 0.354 0.000 0.803 230 N CB 1.463 40.274 38.487 0.540 0.000 1.208 230 N HN 0.119 nan 8.380 nan 0.000 0.498 231 P HA -0.217 nan 4.420 nan 0.000 0.216 231 P C 1.178 178.685 177.300 0.345 0.000 1.150 231 P CA 1.332 64.690 63.100 0.429 0.000 0.837 231 P CB 0.237 32.176 31.700 0.399 0.000 0.786 232 S N 0.533 116.375 115.700 0.238 0.000 2.420 232 S HA -0.173 4.297 4.470 -0.000 0.000 0.237 232 S C 2.083 176.752 174.600 0.115 0.000 1.023 232 S CA 1.503 59.800 58.200 0.161 0.000 0.991 232 S CB -1.539 61.733 63.200 0.119 0.000 0.792 232 S HN 0.431 nan 8.310 nan 0.000 0.488 233 I N -4.246 116.390 120.570 0.111 0.000 4.035 233 I HA 0.418 4.588 4.170 -0.000 0.000 0.321 233 I C 1.375 177.391 176.117 -0.168 0.000 1.289 233 I CA 0.031 61.308 61.300 -0.038 0.000 1.236 233 I CB 0.021 37.955 38.000 -0.109 0.000 1.076 233 I HN 0.071 nan 8.210 nan 0.000 0.418 234 F N 0.726 120.616 119.950 -0.099 0.000 2.698 234 F HA 0.289 4.816 4.527 0.000 0.000 0.295 234 F C -0.019 175.517 175.800 -0.440 0.000 1.124 234 F CA 0.260 58.074 58.000 -0.310 0.000 1.426 234 F CB 0.303 38.991 39.000 -0.520 0.000 1.120 234 F HN -0.023 nan 8.300 nan 0.000 0.583 235 Y N -0.075 120.352 120.300 0.212 0.000 2.462 235 Y HA 0.323 4.873 4.550 -0.000 0.000 0.346 235 Y C 0.244 176.195 175.900 0.085 0.000 0.976 235 Y CA -2.087 56.096 58.100 0.137 0.000 1.044 235 Y CB 0.471 39.004 38.460 0.122 0.000 1.230 235 Y HN -0.249 nan 8.280 nan 0.000 0.455 236 N N 1.382 120.225 118.700 0.239 0.000 2.326 236 N HA -0.001 4.739 4.740 -0.000 0.000 0.239 236 N C 1.180 176.764 175.510 0.123 0.000 1.301 236 N CA -0.118 53.015 53.050 0.139 0.000 0.909 236 N CB 0.748 39.298 38.487 0.106 0.000 1.156 236 N HN 0.693 nan 8.380 nan 0.000 0.462 237 K N 0.535 120.984 120.400 0.081 0.000 2.286 237 K HA -0.179 4.141 4.320 -0.000 0.000 0.203 237 K C 0.626 177.256 176.600 0.050 0.000 1.045 237 K CA 1.617 57.941 56.287 0.062 0.000 0.935 237 K CB 0.022 32.547 32.500 0.043 0.000 0.737 237 K HN 0.558 nan 8.250 nan 0.000 0.460 238 D N -1.895 118.535 120.400 0.050 0.000 2.339 238 D HA 0.076 4.716 4.640 -0.000 0.000 0.217 238 D C 1.068 177.379 176.300 0.019 0.000 1.050 238 D CA 0.670 54.689 54.000 0.031 0.000 0.856 238 D CB 0.328 41.145 40.800 0.029 0.000 0.922 238 D HN 0.319 nan 8.370 nan 0.000 0.518 239 G N 0.209 109.028 108.800 0.032 0.000 2.213 239 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.236 239 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.236 239 G C 0.372 175.277 174.900 0.009 0.000 0.991 239 G CA 0.249 45.329 45.100 -0.034 0.000 0.629 239 G HN 0.794 nan 8.290 nan 0.000 0.517 240 S N 1.630 117.390 115.700 0.099 0.000 2.580 240 S HA 0.647 5.117 4.470 -0.000 0.000 0.274 240 S C -1.969 172.815 174.600 0.306 0.000 1.329 240 S CA -0.917 57.374 58.200 0.152 0.000 1.036 240 S CB 2.139 65.400 63.200 0.100 0.000 0.919 240 S HN 0.394 nan 8.310 nan 0.000 0.515 241 P HA 0.220 nan 4.420 nan 0.000 0.276 241 P C -0.717 176.683 177.300 0.166 0.000 1.235 241 P CA -0.434 62.854 63.100 0.315 0.000 0.772 241 P CB 0.554 32.419 31.700 0.275 0.000 0.871 242 K N 1.292 121.761 120.400 0.116 0.000 2.107 242 K HA 0.287 4.607 4.320 -0.000 0.000 0.251 242 K C 1.066 177.718 176.600 0.088 0.000 1.012 242 K CA -0.378 55.956 56.287 0.079 0.000 0.920 242 K CB 0.295 32.813 32.500 0.030 0.000 1.033 242 K HN 0.486 nan 8.250 nan 0.000 0.478 243 T N -1.697 112.901 114.554 0.075 0.000 2.788 243 T HA 0.126 4.475 4.350 -0.000 0.000 0.287 243 T C 1.621 176.374 174.700 0.089 0.000 1.007 243 T CA -0.797 61.351 62.100 0.079 0.000 1.005 243 T CB 0.431 69.332 68.868 0.056 0.000 1.012 243 T HN 0.297 nan 8.240 nan 0.000 0.530 244 I N 0.557 121.169 120.570 0.070 0.000 2.163 244 I HA -0.146 4.024 4.170 -0.000 0.000 0.243 244 I C 2.726 178.888 176.117 0.074 0.000 1.085 244 I CA 1.643 62.949 61.300 0.009 0.000 1.347 244 I CB -1.507 36.363 38.000 -0.217 0.000 1.044 244 I HN 0.727 nan 8.210 nan 0.000 0.408 245 Q N 1.219 121.045 119.800 0.042 0.000 2.135 245 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 245 Q C 2.071 178.158 176.000 0.146 0.000 0.981 245 Q CA 1.782 57.643 55.803 0.097 0.000 0.856 245 Q CB -0.171 28.595 28.738 0.047 0.000 0.902 245 Q HN 0.500 nan 8.270 nan 0.000 0.425 246 E N -1.294 118.961 120.200 0.091 0.000 2.077 246 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 246 E C 1.914 178.539 176.600 0.041 0.000 0.989 246 E CA 1.333 57.768 56.400 0.058 0.000 0.800 246 E CB 0.049 29.771 29.700 0.037 0.000 0.746 246 E HN 0.178 nan 8.360 nan 0.000 0.452 247 V N 0.527 120.476 119.914 0.059 0.000 2.358 247 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 247 V C 1.968 178.093 176.094 0.052 0.000 1.047 247 V CA 1.779 64.060 62.300 -0.033 0.000 1.035 247 V CB -0.538 31.233 31.823 -0.087 0.000 0.658 247 V HN 0.314 nan 8.190 nan 0.000 0.452 248 Y N 1.578 121.969 120.300 0.151 0.000 2.089 248 Y HA -0.261 4.289 4.550 -0.000 0.000 0.282 248 Y C 2.403 178.324 175.900 0.036 0.000 1.139 248 Y CA 2.213 60.401 58.100 0.147 0.000 1.123 248 Y CB -0.664 37.922 38.460 0.210 0.000 0.980 248 Y HN 0.305 nan 8.280 nan 0.000 0.493 249 N N -0.214 118.520 118.700 0.057 0.000 2.149 249 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 249 N C 0.510 175.942 175.510 -0.130 0.000 1.019 249 N CA 0.265 53.285 53.050 -0.050 0.000 0.857 249 N CB -0.133 38.380 38.487 0.042 0.000 0.997 249 N HN 0.130 nan 8.380 nan 0.000 0.426 253 G N 0.809 109.490 108.800 -0.198 0.000 2.403 253 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.216 253 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.216 253 G C 1.451 176.265 174.900 -0.145 0.000 1.154 253 G CA 0.779 45.793 45.100 -0.144 0.000 0.784 253 G HN 0.204 nan 8.290 nan 0.000 0.538 254 K N 0.029 120.329 120.400 -0.167 0.000 2.097 254 K HA 0.015 4.335 4.320 -0.000 0.000 0.205 254 K C 2.504 179.012 176.600 -0.154 0.000 1.050 254 K CA 0.847 57.042 56.287 -0.154 0.000 0.938 254 K CB -0.121 32.267 32.500 -0.187 0.000 0.718 254 K HN 0.209 nan 8.250 nan 0.000 0.442 255 V N 1.233 121.009 119.914 -0.230 0.000 2.323 255 V HA -0.198 3.922 4.120 -0.000 0.000 0.244 255 V C 2.320 178.338 176.094 -0.127 0.000 1.041 255 V CA 1.868 64.014 62.300 -0.257 0.000 1.025 255 V CB -0.616 31.042 31.823 -0.274 0.000 0.656 255 V HN 0.326 nan 8.190 nan 0.000 0.451 256 A N 0.385 123.131 122.820 -0.122 0.000 1.958 256 A HA -0.239 4.081 4.320 -0.000 0.000 0.221 256 A C 2.353 179.870 177.584 -0.113 0.000 1.178 256 A CA 2.275 54.254 52.037 -0.097 0.000 0.642 256 A CB -0.813 18.131 19.000 -0.094 0.000 0.816 256 A HN 0.629 nan 8.150 nan 0.000 0.453 257 A N -1.628 121.097 122.820 -0.157 0.000 2.125 257 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 257 A C 1.526 178.856 177.584 -0.425 0.000 1.156 257 A CA 1.681 53.548 52.037 -0.284 0.000 0.671 257 A CB -0.645 18.141 19.000 -0.357 0.000 0.794 257 A HN 0.725 nan 8.150 nan 0.000 0.459 258 H N -1.480 117.504 119.070 -0.143 0.000 2.674 258 H HA 0.278 4.834 4.556 -0.000 0.000 0.274 258 H C 0.522 175.798 175.328 -0.086 0.000 1.121 258 H CA -0.372 55.599 56.048 -0.129 0.000 1.132 258 H CB 0.366 30.000 29.762 -0.213 0.000 1.606 258 H HN 0.340 nan 8.280 nan 0.000 0.558 259 R N 1.348 121.849 120.500 0.003 0.000 2.546 259 R HA 0.180 4.520 4.340 -0.000 0.000 0.266 259 R C 0.319 176.620 176.300 0.002 0.000 1.086 259 R CA -0.751 55.353 56.100 0.006 0.000 1.160 259 R CB 0.822 31.116 30.300 -0.010 0.000 1.138 259 R HN 0.160 nan 8.270 nan 0.000 0.567 260 K N 0.000 120.405 120.400 0.008 0.000 2.780 260 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 260 K CA 0.000 56.287 56.287 0.000 0.000 0.838 260 K CB 0.000 32.495 32.500 -0.007 0.000 1.064 260 K HN 0.000 nan 8.250 nan 0.000 0.543