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 3i5z_1_A DATA FIRST_RESID 6 DATA SEQUENCE GAGPEMVRGQ VFDVGPRYTN LSYIGEGAYG MVCSAYDNVN KVRVAIKKIS DATA SEQUENCE PFEHQTYCQR TLREIKILLR FRHENIIGIN DIIRAPTIEQ MKDVYIVQDL DATA SEQUENCE METDLYKLLK TQHLSNDHIC YFLYQILRGL KYIHSANVLH RDLKPSNLLL DATA SEQUENCE NTTCDLKICD FGLARVXXXX XXXXXXXXXX VATRWYRAPE IMLXXXXXTK DATA SEQUENCE SIDIWSVGCI LAEMLSNRPI FPGKHYLDQL NHILGILGSP SQEDLNCIIN DATA SEQUENCE LKARNYLLSL PHKNKVPWNR LFPNADSKAL DLLDKMLTFN PHKRIEVEQA DATA SEQUENCE LAHPYLEQYY DPSDEPIAEA PFKFDMELDD LPKEKLKELI FEETARFQPG 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 6 G C 0.000 174.909 174.900 0.016 0.000 0.946 6 G CA 0.000 45.108 45.100 0.013 0.000 0.502 7 A N 0.680 123.511 122.820 0.018 0.000 2.425 7 A HA 0.791 5.107 4.320 -0.005 0.000 0.249 7 A C 1.269 178.868 177.584 0.025 0.000 1.084 7 A CA 0.642 52.692 52.037 0.021 0.000 0.781 7 A CB 0.611 19.625 19.000 0.023 0.000 1.019 7 A HN 1.433 nan 8.150 nan 0.000 0.490 8 G N 1.216 110.033 108.800 0.027 0.000 2.485 8 G HA2 0.482 4.439 3.960 -0.005 0.000 0.260 8 G HA3 0.482 4.439 3.960 -0.005 0.000 0.260 8 G C -2.287 172.637 174.900 0.039 0.000 1.459 8 G CA -0.912 44.207 45.100 0.032 0.000 1.060 8 G HN 0.622 nan 8.290 nan 0.000 0.546 9 P HA 0.131 nan 4.420 nan 0.000 0.264 9 P C 0.059 177.403 177.300 0.074 0.000 1.193 9 P CA 0.142 63.279 63.100 0.061 0.000 0.763 9 P CB 0.545 32.287 31.700 0.070 0.000 0.810 10 E N 2.074 122.325 120.200 0.086 0.000 2.408 10 E HA 0.203 4.550 4.350 -0.005 0.000 0.259 10 E C -0.121 176.562 176.600 0.138 0.000 1.110 10 E CA 0.319 56.774 56.400 0.091 0.000 0.929 10 E CB 0.614 30.362 29.700 0.079 0.000 0.971 10 E HN 0.444 nan 8.360 nan 0.000 0.438 11 M N 1.545 121.207 119.600 0.102 0.000 2.378 11 M HA 0.300 4.777 4.480 -0.005 0.000 0.289 11 M C -1.970 174.373 176.300 0.072 0.000 1.136 11 M CA -0.669 54.710 55.300 0.131 0.000 0.917 11 M CB 1.926 34.586 32.600 0.099 0.000 1.669 11 M HN 0.147 nan 8.290 nan 0.000 0.461 12 V N 4.969 124.948 119.914 0.109 0.000 2.569 12 V HA 0.510 4.627 4.120 -0.005 0.000 0.301 12 V C -0.167 175.996 176.094 0.115 0.000 1.044 12 V CA -0.684 61.643 62.300 0.046 0.000 0.874 12 V CB 1.916 33.674 31.823 -0.108 0.000 1.002 12 V HN 0.996 nan 8.190 nan 0.000 0.424 13 R N 3.696 124.231 120.500 0.059 0.000 3.225 13 R HA -0.267 4.069 4.340 -0.005 0.000 0.245 13 R C 1.202 177.540 176.300 0.064 0.000 0.928 13 R CA 0.805 56.924 56.100 0.031 0.000 0.632 13 R CB -1.632 28.653 30.300 -0.025 0.000 1.038 13 R HN 1.620 nan 8.270 nan 0.000 0.461 14 G N -0.316 108.527 108.800 0.071 0.000 3.922 14 G HA2 -0.391 3.565 3.960 -0.005 0.000 0.208 14 G HA3 -0.391 3.565 3.960 -0.005 0.000 0.208 14 G C 0.057 175.021 174.900 0.105 0.000 1.491 14 G CA 0.237 45.381 45.100 0.073 0.000 1.017 14 G HN 0.621 nan 8.290 nan 0.000 0.603 15 Q N 1.390 121.276 119.800 0.143 0.000 2.340 15 Q HA 0.610 4.947 4.340 -0.005 0.000 0.249 15 Q C 0.539 176.682 176.000 0.238 0.000 0.957 15 Q CA -0.352 55.543 55.803 0.155 0.000 0.882 15 Q CB 1.996 30.809 28.738 0.125 0.000 1.235 15 Q HN 1.445 nan 8.270 nan 0.000 0.439 16 V N 0.467 120.485 119.914 0.174 0.000 2.614 16 V HA 0.398 4.515 4.120 -0.005 0.000 0.291 16 V C -0.882 175.360 176.094 0.247 0.000 1.049 16 V CA -0.484 61.941 62.300 0.208 0.000 1.038 16 V CB -0.003 31.900 31.823 0.134 0.000 0.980 16 V HN 0.721 nan 8.190 nan 0.000 0.481 17 F N 3.207 123.222 119.950 0.108 0.000 2.359 17 F HA 0.410 4.934 4.527 -0.005 0.000 0.369 17 F C 0.373 176.097 175.800 -0.126 0.000 1.084 17 F CA -0.651 57.389 58.000 0.067 0.000 1.096 17 F CB 1.164 40.181 39.000 0.029 0.000 1.335 17 F HN 0.605 nan 8.300 nan 0.000 0.457 18 D N 3.646 123.975 120.400 -0.119 0.000 2.563 18 D HA 0.156 4.792 4.640 -0.005 0.000 0.222 18 D C 0.597 176.699 176.300 -0.331 0.000 1.145 18 D CA 0.315 54.241 54.000 -0.122 0.000 1.001 18 D CB 0.632 41.451 40.800 0.031 0.000 1.049 18 D HN 0.315 nan 8.370 nan 0.000 0.515 19 V N 0.557 120.331 119.914 -0.234 0.000 3.121 19 V HA 0.535 4.652 4.120 -0.005 0.000 0.344 19 V C 1.112 177.239 176.094 0.055 0.000 1.390 19 V CA 0.047 62.257 62.300 -0.150 0.000 1.177 19 V CB -0.161 31.576 31.823 -0.143 0.000 1.163 19 V HN 0.436 nan 8.190 nan 0.000 0.484 20 G N 2.161 110.970 108.800 0.015 0.000 2.641 20 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.254 20 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.254 20 G C -1.166 173.743 174.900 0.016 0.000 1.315 20 G CA 0.210 45.324 45.100 0.022 0.000 0.907 20 G HN 0.449 nan 8.290 nan 0.000 0.572 21 P HA 0.099 nan 4.420 nan 0.000 0.227 21 P C 1.723 178.973 177.300 -0.084 0.000 1.161 21 P CA 1.171 64.256 63.100 -0.026 0.000 0.788 21 P CB 0.014 31.699 31.700 -0.025 0.000 0.822 22 R N -0.616 119.781 120.500 -0.170 0.000 2.081 22 R HA -0.083 4.253 4.340 -0.005 0.000 0.235 22 R C 0.032 176.012 176.300 -0.533 0.000 1.131 22 R CA 1.209 57.055 56.100 -0.423 0.000 0.960 22 R CB -0.283 29.630 30.300 -0.645 0.000 0.856 22 R HN 0.117 nan 8.270 nan 0.000 0.436 23 Y N 0.630 120.901 120.300 -0.049 0.000 2.334 23 Y HA 0.313 4.860 4.550 -0.005 0.000 0.336 23 Y C 0.133 176.030 175.900 -0.004 0.000 0.960 23 Y CA -0.657 57.417 58.100 -0.043 0.000 1.164 23 Y CB 1.857 40.285 38.460 -0.052 0.000 1.155 23 Y HN 0.069 nan 8.280 nan 0.000 0.478 24 T N -1.867 112.788 114.554 0.168 0.000 2.693 24 T HA 0.448 4.795 4.350 -0.005 0.000 0.278 24 T C -0.503 174.278 174.700 0.136 0.000 0.994 24 T CA -1.374 60.806 62.100 0.133 0.000 1.033 24 T CB 1.054 69.997 68.868 0.124 0.000 1.342 24 T HN 0.468 nan 8.240 nan 0.000 0.538 25 N N 0.520 119.270 118.700 0.082 0.000 2.696 25 N HA -0.100 4.637 4.740 -0.005 0.000 0.256 25 N C -0.780 174.745 175.510 0.025 0.000 1.031 25 N CA 0.206 53.285 53.050 0.048 0.000 0.730 25 N CB -1.461 37.058 38.487 0.054 0.000 0.894 25 N HN 0.586 nan 8.380 nan 0.000 0.544 26 L N -0.283 120.932 121.223 -0.013 0.000 2.371 26 L HA 0.533 4.870 4.340 -0.005 0.000 0.272 26 L C 0.717 177.536 176.870 -0.085 0.000 1.124 26 L CA 0.215 55.005 54.840 -0.083 0.000 0.816 26 L CB 1.504 43.461 42.059 -0.170 0.000 1.129 26 L HN 0.314 nan 8.230 nan 0.000 0.448 27 S N 2.230 117.869 115.700 -0.102 0.000 2.572 27 S HA 0.299 4.766 4.470 -0.005 0.000 0.274 27 S C -0.877 173.691 174.600 -0.053 0.000 1.150 27 S CA -0.545 57.626 58.200 -0.048 0.000 0.944 27 S CB 0.927 64.117 63.200 -0.017 0.000 1.071 27 S HN 0.386 nan 8.310 nan 0.000 0.479 28 Y N 5.718 125.953 120.300 -0.108 0.000 2.717 28 Y HA 0.240 4.787 4.550 -0.006 0.000 0.330 28 Y C 1.160 177.024 175.900 -0.060 0.000 1.217 28 Y CA 1.134 59.180 58.100 -0.091 0.000 1.506 28 Y CB 0.339 38.765 38.460 -0.057 0.000 1.268 28 Y HN 0.688 nan 8.280 nan 0.000 0.561 29 I N 1.883 122.053 120.570 -0.667 0.000 4.730 29 I HA 0.665 4.831 4.170 -0.005 0.000 0.332 29 I C 0.609 176.347 176.117 -0.632 0.000 1.299 29 I CA 0.254 61.279 61.300 -0.457 0.000 1.294 29 I CB 0.750 38.618 38.000 -0.220 0.000 1.317 29 I HN 0.701 nan 8.210 nan 0.000 0.457 30 G N 1.803 109.944 108.800 -1.100 0.000 2.322 30 G HA2 0.473 4.430 3.960 -0.005 0.000 0.295 30 G HA3 0.473 4.430 3.960 -0.005 0.000 0.295 30 G C -2.064 172.581 174.900 -0.425 0.000 1.369 30 G CA -0.219 44.508 45.100 -0.622 0.000 0.821 30 G HN 0.445 nan 8.290 nan 0.000 0.536 31 E N -1.353 118.754 120.200 -0.154 0.000 2.449 31 E HA 0.778 5.125 4.350 -0.005 0.000 0.278 31 E C -0.211 176.299 176.600 -0.150 0.000 0.992 31 E CA -0.782 55.571 56.400 -0.079 0.000 0.807 31 E CB 1.869 31.617 29.700 0.080 0.000 1.350 31 E HN 1.383 nan 8.360 nan 0.000 0.462 32 G N -0.733 107.943 108.800 -0.207 0.000 2.866 32 G HA2 0.515 4.472 3.960 -0.005 0.000 0.289 32 G HA3 0.515 4.472 3.960 -0.005 0.000 0.289 32 G C 0.183 174.891 174.900 -0.320 0.000 1.396 32 G CA -0.367 44.550 45.100 -0.305 0.000 0.848 32 G HN 0.583 nan 8.290 nan 0.000 0.515 33 A N -1.182 121.413 122.820 -0.375 0.000 2.125 33 A HA 0.148 4.465 4.320 -0.005 0.000 0.219 33 A C 1.045 178.484 177.584 -0.241 0.000 1.156 33 A CA 2.120 54.009 52.037 -0.246 0.000 0.671 33 A CB -0.727 18.180 19.000 -0.155 0.000 0.794 33 A HN 1.425 nan 8.150 nan 0.000 0.459 34 Y N -4.583 115.479 120.300 -0.397 0.000 2.892 34 Y HA 0.563 5.109 4.550 -0.005 0.000 0.242 34 Y C 0.122 175.863 175.900 -0.265 0.000 1.080 34 Y CA -0.733 57.146 58.100 -0.370 0.000 1.147 34 Y CB -0.263 37.817 38.460 -0.632 0.000 1.229 34 Y HN 0.299 nan 8.280 nan 0.000 0.633 35 G N 0.580 109.178 108.800 -0.337 0.000 2.430 35 G HA2 0.522 4.479 3.960 -0.005 0.000 0.300 35 G HA3 0.522 4.479 3.960 -0.005 0.000 0.300 35 G C -2.159 172.652 174.900 -0.148 0.000 1.330 35 G CA -0.874 44.074 45.100 -0.254 0.000 0.813 35 G HN 0.311 nan 8.290 nan 0.000 0.487 36 M N 0.261 119.831 119.600 -0.051 0.000 2.470 36 M HA 0.655 5.132 4.480 -0.005 0.000 0.285 36 M C -1.748 174.629 176.300 0.128 0.000 1.213 36 M CA -0.753 54.595 55.300 0.080 0.000 0.901 36 M CB 2.302 35.074 32.600 0.287 0.000 1.718 36 M HN 0.434 nan 8.290 nan 0.000 0.469 37 V N 3.148 123.034 119.914 -0.047 0.000 2.417 37 V HA 0.568 4.684 4.120 -0.005 0.000 0.291 37 V C -0.600 175.376 176.094 -0.197 0.000 1.024 37 V CA -0.535 61.718 62.300 -0.078 0.000 0.861 37 V CB 1.269 33.003 31.823 -0.149 0.000 0.985 37 V HN 0.978 nan 8.190 nan 0.000 0.436 38 C N 3.045 122.253 119.300 -0.153 0.000 2.614 38 C HA 0.751 5.207 4.460 -0.005 0.000 0.320 38 C C 0.718 175.611 174.990 -0.161 0.000 1.200 38 C CA -0.694 58.169 59.018 -0.257 0.000 1.700 38 C CB 2.062 29.503 27.740 -0.498 0.000 2.275 38 C HN 0.982 nan 8.230 nan 0.000 0.492 39 S N 1.411 117.032 115.700 -0.132 0.000 2.610 39 S HA 0.851 5.317 4.470 -0.005 0.000 0.273 39 S C -0.485 174.085 174.600 -0.050 0.000 1.274 39 S CA -0.272 57.886 58.200 -0.069 0.000 1.023 39 S CB 1.290 64.467 63.200 -0.039 0.000 0.962 39 S HN 1.432 nan 8.310 nan 0.000 0.523 40 A N 0.928 123.753 122.820 0.009 0.000 2.606 40 A HA 0.597 4.914 4.320 -0.005 0.000 0.293 40 A C -1.702 175.986 177.584 0.173 0.000 1.082 40 A CA -0.783 51.299 52.037 0.075 0.000 0.685 40 A CB 0.822 19.860 19.000 0.063 0.000 1.284 40 A HN 0.969 nan 8.150 nan 0.000 0.408 41 Y N 1.635 121.979 120.300 0.073 0.000 2.365 41 Y HA 0.452 4.999 4.550 -0.005 0.000 0.340 41 Y C -0.144 175.816 175.900 0.099 0.000 1.016 41 Y CA -0.542 57.598 58.100 0.066 0.000 1.196 41 Y CB 0.852 39.328 38.460 0.026 0.000 1.167 41 Y HN 0.658 nan 8.280 nan 0.000 0.509 42 D N 5.155 125.285 120.400 -0.450 0.000 2.339 42 D HA 0.007 4.643 4.640 -0.005 0.000 0.241 42 D C 0.553 176.308 176.300 -0.909 0.000 1.183 42 D CA -0.268 53.442 54.000 -0.483 0.000 0.859 42 D CB 0.356 41.065 40.800 -0.152 0.000 1.067 42 D HN 0.755 nan 8.370 nan 0.000 0.484 43 N N 3.383 121.652 118.700 -0.719 0.000 2.521 43 N HA -0.095 4.642 4.740 -0.005 0.000 0.188 43 N C 0.848 176.190 175.510 -0.280 0.000 1.146 43 N CA 0.366 53.126 53.050 -0.484 0.000 0.893 43 N CB 0.133 38.521 38.487 -0.165 0.000 0.975 43 N HN 0.237 nan 8.380 nan 0.000 0.451 44 V N 0.643 120.380 119.914 -0.295 0.000 2.521 44 V HA 0.071 4.187 4.120 -0.005 0.000 0.239 44 V C 1.556 177.573 176.094 -0.128 0.000 1.053 44 V CA 1.069 63.264 62.300 -0.174 0.000 1.073 44 V CB -0.617 31.109 31.823 -0.162 0.000 0.746 44 V HN 0.295 nan 8.190 nan 0.000 0.476 45 N N -0.184 118.431 118.700 -0.142 0.000 2.463 45 N HA 0.027 4.764 4.740 -0.005 0.000 0.181 45 N C -0.048 175.417 175.510 -0.075 0.000 1.078 45 N CA -0.025 52.977 53.050 -0.080 0.000 0.902 45 N CB 0.082 38.542 38.487 -0.045 0.000 0.970 45 N HN 0.335 nan 8.380 nan 0.000 0.451 46 K N 0.180 120.485 120.400 -0.158 0.000 3.150 46 K HA -0.149 4.168 4.320 -0.005 0.000 0.267 46 K C -1.216 175.436 176.600 0.087 0.000 1.028 46 K CA 0.302 56.564 56.287 -0.042 0.000 0.753 46 K CB -1.707 30.845 32.500 0.087 0.000 1.288 46 K HN 0.181 nan 8.250 nan 0.000 0.473 47 V N -3.644 116.263 119.914 -0.011 0.000 3.188 47 V HA 0.548 4.665 4.120 -0.005 0.000 0.305 47 V C -0.089 176.069 176.094 0.107 0.000 1.232 47 V CA -1.460 60.898 62.300 0.098 0.000 1.043 47 V CB 1.995 33.847 31.823 0.048 0.000 1.068 47 V HN 0.187 nan 8.190 nan 0.000 0.439 48 R N 0.840 121.436 120.500 0.160 0.000 2.390 48 R HA 0.740 5.077 4.340 -0.005 0.000 0.291 48 R C -0.306 176.037 176.300 0.071 0.000 1.070 48 R CA -0.164 56.019 56.100 0.139 0.000 1.014 48 R CB 1.676 32.052 30.300 0.127 0.000 1.007 48 R HN 0.952 nan 8.270 nan 0.000 0.466 49 V N -1.048 118.901 119.914 0.058 0.000 3.158 49 V HA 0.870 4.987 4.120 -0.005 0.000 0.315 49 V C -0.372 175.709 176.094 -0.022 0.000 1.148 49 V CA -1.255 61.056 62.300 0.018 0.000 1.042 49 V CB 1.849 33.685 31.823 0.022 0.000 1.101 49 V HN 0.806 nan 8.190 nan 0.000 0.448 50 A N 1.736 124.526 122.820 -0.049 0.000 2.301 50 A HA 0.857 5.173 4.320 -0.005 0.000 0.312 50 A C -0.465 177.061 177.584 -0.098 0.000 1.182 50 A CA -0.599 51.397 52.037 -0.069 0.000 0.826 50 A CB 0.226 19.189 19.000 -0.061 0.000 1.134 50 A HN 0.849 nan 8.150 nan 0.000 0.501 51 I N 2.324 122.849 120.570 -0.075 0.000 2.411 51 I HA 0.279 4.445 4.170 -0.005 0.000 0.284 51 I C 0.013 176.192 176.117 0.103 0.000 1.012 51 I CA -0.346 60.939 61.300 -0.026 0.000 1.119 51 I CB 1.804 39.787 38.000 -0.029 0.000 1.261 51 I HN 0.690 nan 8.210 nan 0.000 0.448 52 K N 7.746 128.175 120.400 0.049 0.000 2.292 52 K HA 0.297 4.613 4.320 -0.005 0.000 0.270 52 K C -0.425 176.171 176.600 -0.006 0.000 1.062 52 K CA -0.599 55.700 56.287 0.021 0.000 0.916 52 K CB 0.910 33.373 32.500 -0.062 0.000 1.166 52 K HN 0.476 nan 8.250 nan 0.000 0.458 53 K N 5.567 125.959 120.400 -0.013 0.000 2.234 53 K HA 0.272 4.589 4.320 -0.005 0.000 0.282 53 K C -0.914 175.483 176.600 -0.338 0.000 1.039 53 K CA -0.380 55.688 56.287 -0.364 0.000 0.928 53 K CB 0.635 32.698 32.500 -0.729 0.000 1.039 53 K HN 0.577 nan 8.250 nan 0.000 0.470 54 I N 2.343 122.681 120.570 -0.387 0.000 2.647 54 I HA 0.148 4.315 4.170 -0.005 0.000 0.295 54 I C -0.722 175.234 176.117 -0.267 0.000 1.078 54 I CA -0.661 60.491 61.300 -0.246 0.000 1.048 54 I CB 2.469 40.391 38.000 -0.129 0.000 1.239 54 I HN 0.553 nan 8.210 nan 0.000 0.421 55 S N 6.333 121.950 115.700 -0.138 0.000 2.158 55 S HA 0.307 4.774 4.470 -0.005 0.000 0.160 55 S C -2.097 172.402 174.600 -0.168 0.000 1.693 55 S CA -0.703 57.394 58.200 -0.173 0.000 1.251 55 S CB 0.696 63.845 63.200 -0.085 0.000 1.153 55 S HN 0.530 nan 8.310 nan 0.000 0.439 56 P HA 0.288 nan 4.420 nan 0.000 0.275 56 P C 0.586 177.722 177.300 -0.274 0.000 1.310 56 P CA -0.104 62.731 63.100 -0.441 0.000 0.904 56 P CB -0.006 31.315 31.700 -0.632 0.000 1.381 57 F N 0.831 120.768 119.950 -0.021 0.000 2.502 57 F HA 0.024 4.548 4.527 -0.005 0.000 0.298 57 F C 2.233 177.980 175.800 -0.089 0.000 1.111 57 F CA 0.684 58.656 58.000 -0.047 0.000 1.445 57 F CB -0.814 38.160 39.000 -0.044 0.000 1.081 57 F HN -0.050 nan 8.300 nan 0.000 0.558 58 E N -0.375 119.833 120.200 0.013 0.000 2.427 58 E HA -0.058 4.289 4.350 -0.005 0.000 0.196 58 E C -0.378 175.930 176.600 -0.486 0.000 1.028 58 E CA 0.591 56.866 56.400 -0.209 0.000 0.864 58 E CB -0.105 29.445 29.700 -0.250 0.000 0.813 58 E HN 0.425 nan 8.360 nan 0.000 0.514 59 H N -0.859 118.163 119.070 -0.080 0.000 2.759 59 H HA 0.158 4.711 4.556 -0.005 0.000 0.354 59 H C 0.731 175.927 175.328 -0.220 0.000 1.074 59 H CA -0.534 55.376 56.048 -0.232 0.000 1.226 59 H CB 1.758 31.189 29.762 -0.552 0.000 1.648 59 H HN -0.200 nan 8.280 nan 0.000 0.529 60 Q N 1.670 121.431 119.800 -0.065 0.000 2.084 60 Q HA -0.131 4.205 4.340 -0.005 0.000 0.202 60 Q C 1.163 177.090 176.000 -0.121 0.000 0.978 60 Q CA 2.223 57.980 55.803 -0.076 0.000 0.844 60 Q CB 0.054 28.752 28.738 -0.066 0.000 0.898 60 Q HN 0.781 nan 8.270 nan 0.000 0.426 61 T N 0.343 114.776 114.554 -0.202 0.000 2.684 61 T HA -0.170 4.177 4.350 -0.005 0.000 0.267 61 T C 1.675 176.290 174.700 -0.141 0.000 1.036 61 T CA 1.654 63.630 62.100 -0.206 0.000 1.148 61 T CB -0.523 68.172 68.868 -0.287 0.000 0.863 61 T HN 0.459 nan 8.240 nan 0.000 0.436 62 Y N 0.235 120.369 120.300 -0.277 0.000 2.224 62 Y HA -0.170 4.377 4.550 -0.005 0.000 0.289 62 Y C 3.054 178.688 175.900 -0.444 0.000 1.146 62 Y CA 0.078 57.829 58.100 -0.582 0.000 1.182 62 Y CB -0.523 37.348 38.460 -0.982 0.000 0.983 62 Y HN 0.270 nan 8.280 nan 0.000 0.524 63 C N -0.046 119.178 119.300 -0.128 0.000 2.440 63 C HA -0.174 4.282 4.460 -0.005 0.000 0.278 63 C C 2.643 177.600 174.990 -0.055 0.000 1.295 63 C CA 0.835 59.803 59.018 -0.083 0.000 1.738 63 C CB -0.958 26.786 27.740 0.008 0.000 1.987 63 C HN 0.569 nan 8.230 nan 0.000 0.492 64 Q N 0.450 120.209 119.800 -0.068 0.000 2.002 64 Q HA -0.186 4.151 4.340 -0.005 0.000 0.204 64 Q C 2.502 178.462 176.000 -0.067 0.000 0.988 64 Q CA 1.580 57.333 55.803 -0.082 0.000 0.843 64 Q CB -0.236 28.445 28.738 -0.096 0.000 0.908 64 Q HN 0.643 nan 8.270 nan 0.000 0.420 65 R N -0.221 120.260 120.500 -0.032 0.000 2.103 65 R HA -0.138 4.199 4.340 -0.005 0.000 0.242 65 R C 2.404 178.727 176.300 0.039 0.000 1.142 65 R CA 1.788 57.900 56.100 0.021 0.000 0.960 65 R CB -0.576 29.787 30.300 0.106 0.000 0.858 65 R HN 0.266 nan 8.270 nan 0.000 0.439 66 T N 1.630 116.198 114.554 0.023 0.000 2.674 66 T HA -0.134 4.213 4.350 -0.005 0.000 0.265 66 T C 1.738 176.454 174.700 0.027 0.000 1.039 66 T CA 1.208 63.325 62.100 0.028 0.000 1.150 66 T CB -0.270 68.575 68.868 -0.039 0.000 0.864 66 T HN 0.076 nan 8.240 nan 0.000 0.427 67 L N 1.212 122.448 121.223 0.022 0.000 2.046 67 L HA -0.018 4.319 4.340 -0.005 0.000 0.208 67 L C 2.495 179.414 176.870 0.082 0.000 1.077 67 L CA 1.647 56.519 54.840 0.053 0.000 0.747 67 L CB -0.479 41.603 42.059 0.038 0.000 0.896 67 L HN 0.091 nan 8.230 nan 0.000 0.432 68 R N -0.467 120.051 120.500 0.030 0.000 2.080 68 R HA -0.229 4.108 4.340 -0.005 0.000 0.236 68 R C 2.222 178.583 176.300 0.102 0.000 1.137 68 R CA 1.860 58.026 56.100 0.111 0.000 0.943 68 R CB -0.554 29.753 30.300 0.013 0.000 0.846 68 R HN 0.557 nan 8.270 nan 0.000 0.431 69 E N 0.957 121.183 120.200 0.044 0.000 2.049 69 E HA -0.220 4.127 4.350 -0.005 0.000 0.198 69 E C 2.049 178.620 176.600 -0.048 0.000 1.007 69 E CA 1.455 57.861 56.400 0.010 0.000 0.809 69 E CB -0.118 29.605 29.700 0.038 0.000 0.749 69 E HN 0.268 nan 8.360 nan 0.000 0.450 70 I N 0.760 121.332 120.570 0.003 0.000 2.127 70 I HA -0.332 3.835 4.170 -0.005 0.000 0.241 70 I C 2.628 178.760 176.117 0.026 0.000 1.075 70 I CA 1.572 62.879 61.300 0.012 0.000 1.334 70 I CB -0.306 37.723 38.000 0.049 0.000 1.040 70 I HN 0.114 nan 8.210 nan 0.000 0.405 71 K N 0.692 121.149 120.400 0.095 0.000 2.044 71 K HA -0.191 4.126 4.320 -0.005 0.000 0.210 71 K C 2.063 178.651 176.600 -0.021 0.000 1.049 71 K CA 1.651 58.039 56.287 0.169 0.000 0.927 71 K CB -0.269 32.484 32.500 0.421 0.000 0.713 71 K HN 0.289 nan 8.250 nan 0.000 0.443 72 I N 0.599 120.953 120.570 -0.361 0.000 2.179 72 I HA -0.280 3.887 4.170 -0.005 0.000 0.242 72 I C 2.018 177.654 176.117 -0.800 0.000 1.088 72 I CA 0.845 61.550 61.300 -0.991 0.000 1.357 72 I CB -0.177 37.150 38.000 -1.121 0.000 1.051 72 I HN 0.082 nan 8.210 nan 0.000 0.409 73 L N -0.232 120.684 121.223 -0.511 0.000 2.093 73 L HA -0.174 4.163 4.340 -0.005 0.000 0.208 73 L C 2.273 179.082 176.870 -0.102 0.000 1.085 73 L CA 1.583 56.222 54.840 -0.334 0.000 0.755 73 L CB -1.027 40.884 42.059 -0.247 0.000 0.904 73 L HN 0.169 nan 8.230 nan 0.000 0.435 74 L N -0.976 120.229 121.223 -0.031 0.000 2.046 74 L HA -0.190 4.147 4.340 -0.005 0.000 0.208 74 L C 2.752 179.685 176.870 0.106 0.000 1.077 74 L CA 1.516 56.404 54.840 0.080 0.000 0.747 74 L CB -0.878 41.258 42.059 0.127 0.000 0.896 74 L HN 0.186 nan 8.230 nan 0.000 0.432 75 R N -1.346 119.225 120.500 0.117 0.000 2.062 75 R HA -0.061 4.276 4.340 -0.005 0.000 0.231 75 R C 0.422 176.928 176.300 0.343 0.000 1.136 75 R CA 0.457 56.696 56.100 0.232 0.000 0.948 75 R CB -0.412 30.114 30.300 0.378 0.000 0.845 75 R HN -0.023 nan 8.270 nan 0.000 0.430 76 F N 0.891 120.881 119.950 0.067 0.000 2.602 76 F HA 0.125 4.649 4.527 -0.006 0.000 0.367 76 F C 0.543 176.371 175.800 0.048 0.000 1.126 76 F CA 0.434 58.506 58.000 0.119 0.000 1.321 76 F CB 0.321 39.311 39.000 -0.016 0.000 1.094 76 F HN 0.024 nan 8.300 nan 0.000 0.594 77 R N 2.703 123.306 120.500 0.172 0.000 2.575 77 R HA 0.279 4.616 4.340 -0.005 0.000 0.292 77 R C -1.656 174.500 176.300 -0.241 0.000 1.246 77 R CA -0.289 55.809 56.100 -0.004 0.000 0.973 77 R CB 0.499 30.833 30.300 0.056 0.000 1.187 77 R HN 0.768 nan 8.270 nan 0.000 0.478 78 H N 2.122 120.947 119.070 -0.408 0.000 3.086 78 H HA 0.085 4.638 4.556 -0.006 0.000 0.353 78 H C -0.337 174.831 175.328 -0.266 0.000 1.134 78 H CA -0.384 55.352 56.048 -0.520 0.000 1.248 78 H CB 2.202 31.340 29.762 -1.040 0.000 1.878 78 H HN 0.747 nan 8.280 nan 0.000 0.527 79 E N 2.509 122.402 120.200 -0.513 0.000 2.171 79 E HA -0.190 4.156 4.350 -0.005 0.000 0.197 79 E C 0.070 176.631 176.600 -0.065 0.000 0.997 79 E CA 1.542 57.782 56.400 -0.266 0.000 0.810 79 E CB 0.226 29.730 29.700 -0.326 0.000 0.738 79 E HN 0.553 nan 8.360 nan 0.000 0.467 80 N N -0.597 118.195 118.700 0.154 0.000 2.279 80 N HA 0.233 4.969 4.740 -0.005 0.000 0.226 80 N C -0.850 174.728 175.510 0.114 0.000 1.126 80 N CA -0.097 53.033 53.050 0.133 0.000 0.846 80 N CB 0.903 39.453 38.487 0.106 0.000 1.050 80 N HN -0.000 nan 8.380 nan 0.000 0.502 81 I N 0.604 121.244 120.570 0.117 0.000 2.498 81 I HA 0.287 4.454 4.170 -0.005 0.000 0.290 81 I C -0.528 175.632 176.117 0.071 0.000 1.032 81 I CA -1.226 60.144 61.300 0.116 0.000 1.073 81 I CB 2.037 40.094 38.000 0.095 0.000 1.251 81 I HN -0.071 nan 8.210 nan 0.000 0.426 82 I N 4.655 125.283 120.570 0.097 0.000 2.710 82 I HA 0.240 4.406 4.170 -0.005 0.000 0.286 82 I C 0.797 176.917 176.117 0.005 0.000 1.181 82 I CA 0.957 62.286 61.300 0.049 0.000 1.430 82 I CB 0.534 38.574 38.000 0.067 0.000 1.367 82 I HN 0.656 nan 8.210 nan 0.000 0.577 83 G N 6.991 115.790 108.800 -0.003 0.000 2.705 83 G HA2 0.672 4.629 3.960 -0.005 0.000 0.299 83 G HA3 0.672 4.629 3.960 -0.005 0.000 0.299 83 G C -0.911 173.979 174.900 -0.018 0.000 1.315 83 G CA -0.726 44.370 45.100 -0.008 0.000 1.045 83 G HN 0.590 nan 8.290 nan 0.000 0.517 84 I N 0.553 121.120 120.570 -0.006 0.000 2.466 84 I HA 0.263 4.430 4.170 -0.005 0.000 0.289 84 I C -0.069 176.051 176.117 0.005 0.000 1.026 84 I CA -0.854 60.423 61.300 -0.038 0.000 1.078 84 I CB 2.411 40.372 38.000 -0.066 0.000 1.249 84 I HN 0.367 nan 8.210 nan 0.000 0.429 85 N N 2.656 121.334 118.700 -0.036 0.000 2.454 85 N HA 0.096 4.833 4.740 -0.005 0.000 0.177 85 N C -0.288 175.242 175.510 0.033 0.000 1.049 85 N CA 0.510 53.584 53.050 0.039 0.000 0.887 85 N CB 0.455 38.962 38.487 0.032 0.000 1.095 85 N HN 0.601 nan 8.380 nan 0.000 0.446 86 D N -0.635 119.617 120.400 -0.246 0.000 2.623 86 D HA 0.449 5.086 4.640 -0.005 0.000 0.241 86 D C -1.549 174.315 176.300 -0.726 0.000 1.241 86 D CA -0.433 53.311 54.000 -0.427 0.000 0.788 86 D CB 1.826 42.610 40.800 -0.027 0.000 1.413 86 D HN -0.178 nan 8.370 nan 0.000 0.429 87 I N 2.251 122.310 120.570 -0.852 0.000 2.499 87 I HA 0.452 4.619 4.170 -0.005 0.000 0.288 87 I C -0.500 175.559 176.117 -0.097 0.000 1.048 87 I CA -0.682 60.355 61.300 -0.439 0.000 1.062 87 I CB 1.993 39.709 38.000 -0.472 0.000 1.238 87 I HN 0.267 nan 8.210 nan 0.000 0.426 88 I N 6.325 126.911 120.570 0.026 0.000 2.441 88 I HA 0.614 4.781 4.170 -0.005 0.000 0.295 88 I C -0.431 175.817 176.117 0.220 0.000 0.994 88 I CA -0.606 60.776 61.300 0.137 0.000 1.144 88 I CB 1.756 39.840 38.000 0.139 0.000 1.314 88 I HN 0.642 nan 8.210 nan 0.000 0.445 89 R N 4.452 125.067 120.500 0.191 0.000 2.741 89 R HA 0.763 5.100 4.340 -0.005 0.000 0.274 89 R C -1.275 175.135 176.300 0.184 0.000 1.029 89 R CA -0.884 55.342 56.100 0.210 0.000 0.880 89 R CB 0.277 30.689 30.300 0.187 0.000 1.264 89 R HN 0.546 nan 8.270 nan 0.000 0.465 90 A N 1.223 124.159 122.820 0.192 0.000 2.483 90 A HA 0.338 4.655 4.320 -0.005 0.000 0.238 90 A C -1.430 176.279 177.584 0.208 0.000 1.070 90 A CA -0.917 51.221 52.037 0.169 0.000 0.770 90 A CB -0.415 18.667 19.000 0.136 0.000 1.008 90 A HN 0.723 nan 8.150 nan 0.000 0.497 91 P HA -0.044 nan 4.420 nan 0.000 0.222 91 P C 0.553 178.027 177.300 0.289 0.000 1.147 91 P CA 1.745 64.953 63.100 0.180 0.000 0.790 91 P CB -0.265 31.504 31.700 0.114 0.000 0.780 92 T N -4.292 110.396 114.554 0.224 0.000 2.907 92 T HA 0.411 4.758 4.350 -0.005 0.000 0.292 92 T C 0.921 175.554 174.700 -0.112 0.000 1.043 92 T CA -0.865 61.288 62.100 0.089 0.000 1.003 92 T CB 1.673 70.532 68.868 -0.015 0.000 1.084 92 T HN -0.167 nan 8.240 nan 0.000 0.483 93 I N 0.676 120.847 120.570 -0.665 0.000 2.286 93 I HA -0.150 4.017 4.170 -0.005 0.000 0.248 93 I C 2.112 178.006 176.117 -0.372 0.000 1.115 93 I CA 1.621 62.476 61.300 -0.742 0.000 1.392 93 I CB -0.006 37.360 38.000 -1.057 0.000 1.065 93 I HN 0.795 nan 8.210 nan 0.000 0.418 94 E N 0.388 120.425 120.200 -0.270 0.000 2.118 94 E HA -0.293 4.054 4.350 -0.005 0.000 0.195 94 E C 2.040 178.564 176.600 -0.127 0.000 0.992 94 E CA 1.364 57.657 56.400 -0.178 0.000 0.804 94 E CB -0.104 29.520 29.700 -0.127 0.000 0.741 94 E HN 0.547 nan 8.360 nan 0.000 0.458 95 Q N -0.566 119.183 119.800 -0.084 0.000 2.424 95 Q HA 0.172 4.508 4.340 -0.005 0.000 0.204 95 Q C 0.285 176.278 176.000 -0.012 0.000 0.933 95 Q CA -0.012 55.773 55.803 -0.029 0.000 0.929 95 Q CB 0.287 29.033 28.738 0.013 0.000 1.037 95 Q HN 0.238 nan 8.270 nan 0.000 0.511 96 M N 1.278 120.846 119.600 -0.053 0.000 2.538 96 M HA 0.007 4.484 4.480 -0.005 0.000 0.327 96 M C -0.189 176.058 176.300 -0.088 0.000 1.545 96 M CA 0.462 55.751 55.300 -0.020 0.000 1.380 96 M CB 0.234 32.833 32.600 -0.002 0.000 1.657 96 M HN -0.112 nan 8.290 nan 0.000 0.459 97 K N 2.509 122.973 120.400 0.107 0.000 2.391 97 K HA 0.256 4.573 4.320 -0.005 0.000 0.197 97 K C -0.592 176.226 176.600 0.364 0.000 1.087 97 K CA 0.360 56.793 56.287 0.243 0.000 1.012 97 K CB 0.820 33.392 32.500 0.119 0.000 0.925 97 K HN 0.612 nan 8.250 nan 0.000 0.547 98 D N 0.569 121.104 120.400 0.225 0.000 2.756 98 D HA 0.303 4.939 4.640 -0.005 0.000 0.226 98 D C -0.822 175.407 176.300 -0.118 0.000 1.186 98 D CA -0.539 53.415 54.000 -0.076 0.000 0.845 98 D CB 3.026 43.642 40.800 -0.307 0.000 1.610 98 D HN -0.344 nan 8.370 nan 0.000 0.465 99 V N 1.505 121.227 119.914 -0.320 0.000 2.604 99 V HA 0.367 4.483 4.120 -0.005 0.000 0.305 99 V C -1.245 174.562 176.094 -0.478 0.000 1.043 99 V CA -0.762 61.397 62.300 -0.235 0.000 0.888 99 V CB 1.434 33.216 31.823 -0.068 0.000 0.995 99 V HN 0.433 nan 8.190 nan 0.000 0.429 100 Y N 4.264 124.521 120.300 -0.071 0.000 2.356 100 Y HA 0.619 5.165 4.550 -0.005 0.000 0.334 100 Y C 0.108 175.920 175.900 -0.146 0.000 0.958 100 Y CA -0.624 57.409 58.100 -0.111 0.000 1.196 100 Y CB 1.356 39.757 38.460 -0.099 0.000 1.137 100 Y HN 0.463 nan 8.280 nan 0.000 0.485 101 I N 4.624 125.171 120.570 -0.038 0.000 2.304 101 I HA 0.275 4.442 4.170 -0.005 0.000 0.291 101 I C -0.573 175.467 176.117 -0.129 0.000 1.018 101 I CA -0.785 60.445 61.300 -0.116 0.000 1.260 101 I CB 0.743 38.676 38.000 -0.110 0.000 1.390 101 I HN 0.265 nan 8.210 nan 0.000 0.475 102 V N 7.010 126.807 119.914 -0.195 0.000 2.432 102 V HA 0.351 4.467 4.120 -0.005 0.000 0.275 102 V C 0.072 176.084 176.094 -0.138 0.000 1.043 102 V CA -0.374 61.797 62.300 -0.215 0.000 0.925 102 V CB 0.973 32.613 31.823 -0.306 0.000 0.985 102 V HN 0.751 nan 8.190 nan 0.000 0.466 103 Q N 1.703 121.442 119.800 -0.101 0.000 2.544 103 Q HA 0.420 4.757 4.340 -0.005 0.000 0.291 103 Q C -1.408 174.571 176.000 -0.036 0.000 1.068 103 Q CA -1.180 54.588 55.803 -0.059 0.000 0.785 103 Q CB 1.850 30.557 28.738 -0.052 0.000 1.481 103 Q HN 0.595 nan 8.270 nan 0.000 0.430 104 D N 1.618 122.008 120.400 -0.017 0.000 2.487 104 D HA 0.049 4.686 4.640 -0.005 0.000 0.243 104 D C -0.641 175.653 176.300 -0.010 0.000 1.154 104 D CA 0.171 54.168 54.000 -0.005 0.000 0.876 104 D CB 0.501 41.302 40.800 0.001 0.000 1.161 104 D HN 0.213 nan 8.370 nan 0.000 0.478 105 L N 4.226 125.446 121.223 -0.004 0.000 2.361 105 L HA 0.125 4.462 4.340 -0.005 0.000 0.278 105 L C -0.338 176.531 176.870 -0.002 0.000 1.113 105 L CA 0.066 54.901 54.840 -0.008 0.000 0.849 105 L CB 0.251 42.311 42.059 0.002 0.000 1.155 105 L HN 0.210 nan 8.230 nan 0.000 0.452 106 M N 3.107 122.701 119.600 -0.011 0.000 2.573 106 M HA 0.310 4.787 4.480 -0.005 0.000 0.309 106 M C 1.030 177.326 176.300 -0.006 0.000 1.202 106 M CA -0.440 54.857 55.300 -0.006 0.000 0.975 106 M CB 1.266 33.858 32.600 -0.013 0.000 1.600 106 M HN 0.544 nan 8.290 nan 0.000 0.479 107 E N 0.598 120.800 120.200 0.003 0.000 2.072 107 E HA -0.000 4.346 4.350 -0.005 0.000 0.190 107 E C 0.645 177.244 176.600 -0.000 0.000 0.982 107 E CA 0.994 57.399 56.400 0.008 0.000 0.803 107 E CB 0.426 30.139 29.700 0.022 0.000 0.755 107 E HN 0.772 nan 8.360 nan 0.000 0.453 108 T N -0.569 113.980 114.554 -0.009 0.000 2.653 108 T HA 0.265 4.612 4.350 -0.005 0.000 0.306 108 T C -2.088 172.591 174.700 -0.035 0.000 1.426 108 T CA -0.462 61.630 62.100 -0.014 0.000 1.008 108 T CB 1.099 69.966 68.868 -0.002 0.000 1.692 108 T HN 0.057 nan 8.240 nan 0.000 0.483 109 D N 0.181 120.563 120.400 -0.031 0.000 2.493 109 D HA 0.412 5.049 4.640 -0.005 0.000 0.239 109 D C 1.129 177.385 176.300 -0.073 0.000 1.049 109 D CA -0.891 53.076 54.000 -0.056 0.000 1.008 109 D CB 0.434 41.217 40.800 -0.028 0.000 1.398 109 D HN 0.434 nan 8.370 nan 0.000 0.513 110 L N 0.081 121.226 121.223 -0.130 0.000 2.131 110 L HA -0.157 4.179 4.340 -0.005 0.000 0.210 110 L C 1.781 178.619 176.870 -0.053 0.000 1.092 110 L CA 1.268 56.008 54.840 -0.167 0.000 0.759 110 L CB -0.336 41.583 42.059 -0.232 0.000 0.903 110 L HN 0.575 nan 8.230 nan 0.000 0.435 111 Y N 1.216 121.462 120.300 -0.091 0.000 2.097 111 Y HA -0.381 4.167 4.550 -0.004 0.000 0.282 111 Y C 2.737 178.632 175.900 -0.009 0.000 1.152 111 Y CA 2.519 60.601 58.100 -0.031 0.000 1.136 111 Y CB -0.168 38.276 38.460 -0.027 0.000 0.975 111 Y HN 0.069 nan 8.280 nan 0.000 0.498 112 K N -0.371 120.058 120.400 0.048 0.000 2.155 112 K HA -0.148 4.169 4.320 -0.005 0.000 0.203 112 K C 2.020 178.580 176.600 -0.067 0.000 1.052 112 K CA 1.260 57.538 56.287 -0.015 0.000 0.948 112 K CB -0.341 32.215 32.500 0.093 0.000 0.728 112 K HN 0.406 nan 8.250 nan 0.000 0.448 113 L N 1.264 122.453 121.223 -0.056 0.000 2.056 113 L HA -0.050 4.287 4.340 -0.005 0.000 0.207 113 L C 1.809 178.647 176.870 -0.052 0.000 1.078 113 L CA 1.499 56.312 54.840 -0.045 0.000 0.749 113 L CB -0.196 41.832 42.059 -0.051 0.000 0.901 113 L HN 0.209 nan 8.230 nan 0.000 0.433 114 L N -0.686 120.486 121.223 -0.085 0.000 2.465 114 L HA -0.148 4.189 4.340 -0.005 0.000 0.224 114 L C 2.360 179.173 176.870 -0.096 0.000 1.145 114 L CA 0.710 55.506 54.840 -0.072 0.000 0.834 114 L CB -0.460 41.557 42.059 -0.071 0.000 0.944 114 L HN 0.297 nan 8.230 nan 0.000 0.451 115 K N 0.030 120.340 120.400 -0.150 0.000 2.167 115 K HA -0.088 4.229 4.320 -0.005 0.000 0.203 115 K C 1.680 178.244 176.600 -0.060 0.000 1.052 115 K CA 1.635 57.834 56.287 -0.147 0.000 0.956 115 K CB 0.247 32.619 32.500 -0.213 0.000 0.735 115 K HN 0.335 nan 8.250 nan 0.000 0.451 116 T N -3.042 111.490 114.554 -0.036 0.000 3.004 116 T HA 0.235 4.582 4.350 -0.005 0.000 0.266 116 T C 0.260 174.970 174.700 0.016 0.000 0.986 116 T CA -0.542 61.554 62.100 -0.006 0.000 0.902 116 T CB 0.518 69.385 68.868 -0.002 0.000 1.118 116 T HN -0.015 nan 8.240 nan 0.000 0.522 117 Q N 0.702 120.515 119.800 0.022 0.000 2.315 117 Q HA 0.406 4.743 4.340 -0.005 0.000 0.273 117 Q C -1.779 174.268 176.000 0.079 0.000 1.053 117 Q CA -0.799 55.033 55.803 0.050 0.000 0.817 117 Q CB 2.372 31.131 28.738 0.035 0.000 1.326 117 Q HN 0.520 nan 8.270 nan 0.000 0.423 118 H N 2.515 121.594 119.070 0.014 0.000 2.604 118 H HA 0.384 4.938 4.556 -0.004 0.000 0.306 118 H C -1.124 174.224 175.328 0.033 0.000 1.075 118 H CA -0.219 55.844 56.048 0.025 0.000 1.357 118 H CB 0.454 30.229 29.762 0.021 0.000 1.426 118 H HN 0.421 nan 8.280 nan 0.000 0.470 119 L N 4.753 125.740 121.223 -0.393 0.000 2.326 119 L HA 0.239 4.576 4.340 -0.005 0.000 0.278 119 L C 0.605 177.310 176.870 -0.274 0.000 1.092 119 L CA -0.746 53.972 54.840 -0.204 0.000 0.810 119 L CB 1.263 43.310 42.059 -0.020 0.000 1.153 119 L HN 0.734 nan 8.230 nan 0.000 0.439 120 S N 1.447 117.120 115.700 -0.045 0.000 2.603 120 S HA 0.027 4.493 4.470 -0.005 0.000 0.268 120 S C 0.960 175.607 174.600 0.078 0.000 1.317 120 S CA -0.452 57.781 58.200 0.055 0.000 1.012 120 S CB 0.909 64.183 63.200 0.122 0.000 0.926 120 S HN 0.800 nan 8.310 nan 0.000 0.539 121 N N 0.797 119.555 118.700 0.096 0.000 2.137 121 N HA -0.211 4.526 4.740 -0.005 0.000 0.190 121 N C 0.611 176.203 175.510 0.137 0.000 1.017 121 N CA 1.724 54.849 53.050 0.126 0.000 0.859 121 N CB -0.278 38.291 38.487 0.136 0.000 1.002 121 N HN 0.670 nan 8.380 nan 0.000 0.428 122 D N -0.458 120.001 120.400 0.098 0.000 2.144 122 D HA -0.089 4.547 4.640 -0.005 0.000 0.200 122 D C 1.530 177.794 176.300 -0.060 0.000 0.978 122 D CA 1.070 55.086 54.000 0.027 0.000 0.833 122 D CB -0.331 40.460 40.800 -0.016 0.000 0.961 122 D HN 0.469 nan 8.370 nan 0.000 0.470 123 H N -0.080 118.950 119.070 -0.068 0.000 2.403 123 H HA 0.140 4.693 4.556 -0.006 0.000 0.298 123 H C 2.163 177.335 175.328 -0.261 0.000 1.059 123 H CA 0.488 56.383 56.048 -0.254 0.000 1.363 123 H CB 0.019 29.607 29.762 -0.290 0.000 1.410 123 H HN 0.075 nan 8.280 nan 0.000 0.528 124 I N -0.495 120.123 120.570 0.080 0.000 2.118 124 I HA -0.396 3.771 4.170 -0.005 0.000 0.241 124 I C 2.598 178.811 176.117 0.160 0.000 1.070 124 I CA 1.267 62.661 61.300 0.156 0.000 1.327 124 I CB -0.401 37.684 38.000 0.141 0.000 1.034 124 I HN 0.405 nan 8.210 nan 0.000 0.405 125 C N 0.099 119.489 119.300 0.150 0.000 2.403 125 C HA -0.271 4.186 4.460 -0.005 0.000 0.277 125 C C 2.880 177.886 174.990 0.025 0.000 1.248 125 C CA 1.084 60.105 59.018 0.004 0.000 1.762 125 C CB -1.022 26.611 27.740 -0.177 0.000 2.014 125 C HN 0.586 nan 8.230 nan 0.000 0.486 126 Y N 0.014 120.164 120.300 -0.250 0.000 2.286 126 Y HA 0.062 4.608 4.550 -0.006 0.000 0.293 126 Y C 1.935 177.698 175.900 -0.229 0.000 1.124 126 Y CA 1.480 59.249 58.100 -0.551 0.000 1.178 126 Y CB -0.812 37.191 38.460 -0.761 0.000 1.010 126 Y HN 0.324 nan 8.280 nan 0.000 0.536 127 F N -0.578 119.270 119.950 -0.170 0.000 2.134 127 F HA -0.165 4.358 4.527 -0.006 0.000 0.299 127 F C 2.262 177.958 175.800 -0.174 0.000 1.097 127 F CA 1.088 58.965 58.000 -0.206 0.000 1.264 127 F CB -1.359 37.593 39.000 -0.080 0.000 1.001 127 F HN 0.145 nan 8.300 nan 0.000 0.479 128 L N -0.893 120.395 121.223 0.110 0.000 2.093 128 L HA -0.220 4.117 4.340 -0.005 0.000 0.208 128 L C 2.315 179.194 176.870 0.015 0.000 1.085 128 L CA 1.599 56.472 54.840 0.056 0.000 0.755 128 L CB -1.210 40.919 42.059 0.117 0.000 0.904 128 L HN 0.223 nan 8.230 nan 0.000 0.435 129 Y N 0.298 120.535 120.300 -0.104 0.000 2.165 129 Y HA -0.302 4.244 4.550 -0.006 0.000 0.286 129 Y C 2.501 178.324 175.900 -0.128 0.000 1.155 129 Y CA 2.274 60.314 58.100 -0.100 0.000 1.164 129 Y CB -0.303 38.076 38.460 -0.135 0.000 0.978 129 Y HN 0.383 nan 8.280 nan 0.000 0.513 130 Q N -0.278 119.332 119.800 -0.318 0.000 2.172 130 Q HA -0.101 4.236 4.340 -0.005 0.000 0.200 130 Q C 2.322 178.169 176.000 -0.255 0.000 0.964 130 Q CA 1.664 57.255 55.803 -0.353 0.000 0.855 130 Q CB -0.093 28.459 28.738 -0.311 0.000 0.918 130 Q HN 0.554 nan 8.270 nan 0.000 0.444 131 I N 0.591 121.046 120.570 -0.192 0.000 2.142 131 I HA -0.314 3.853 4.170 -0.005 0.000 0.240 131 I C 2.079 178.077 176.117 -0.198 0.000 1.078 131 I CA 1.267 62.463 61.300 -0.173 0.000 1.343 131 I CB -0.205 37.710 38.000 -0.142 0.000 1.046 131 I HN 0.186 nan 8.210 nan 0.000 0.405 132 L N -0.013 121.090 121.223 -0.200 0.000 2.141 132 L HA -0.171 4.165 4.340 -0.005 0.000 0.209 132 L C 2.723 179.457 176.870 -0.226 0.000 1.094 132 L CA 1.063 55.789 54.840 -0.190 0.000 0.763 132 L CB -0.544 41.437 42.059 -0.131 0.000 0.908 132 L HN 0.216 nan 8.230 nan 0.000 0.437 133 R N 0.312 120.616 120.500 -0.327 0.000 2.075 133 R HA -0.120 4.217 4.340 -0.005 0.000 0.232 133 R C 2.265 178.450 176.300 -0.192 0.000 1.126 133 R CA 1.429 57.364 56.100 -0.275 0.000 0.963 133 R CB -0.395 29.636 30.300 -0.448 0.000 0.858 133 R HN 0.357 nan 8.270 nan 0.000 0.435 134 G N 1.110 109.777 108.800 -0.222 0.000 2.402 134 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.216 134 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.216 134 G C 1.283 176.016 174.900 -0.278 0.000 1.162 134 G CA 0.476 45.364 45.100 -0.352 0.000 0.777 134 G HN 0.280 nan 8.290 nan 0.000 0.539 135 L N 1.023 122.105 121.223 -0.236 0.000 2.046 135 L HA 0.018 4.355 4.340 -0.005 0.000 0.208 135 L C 2.687 179.368 176.870 -0.315 0.000 1.077 135 L CA 2.419 57.078 54.840 -0.301 0.000 0.747 135 L CB -0.550 41.292 42.059 -0.361 0.000 0.896 135 L HN 0.281 nan 8.230 nan 0.000 0.432 136 K N -1.625 118.652 120.400 -0.205 0.000 2.044 136 K HA -0.317 4.000 4.320 -0.005 0.000 0.210 136 K C 2.305 178.862 176.600 -0.070 0.000 1.049 136 K CA 2.302 58.532 56.287 -0.094 0.000 0.927 136 K CB -0.601 31.880 32.500 -0.033 0.000 0.713 136 K HN 0.432 nan 8.250 nan 0.000 0.443 137 Y N 1.391 121.522 120.300 -0.281 0.000 2.145 137 Y HA -0.202 4.344 4.550 -0.006 0.000 0.286 137 Y C 1.950 177.655 175.900 -0.325 0.000 1.145 137 Y CA 1.878 59.772 58.100 -0.344 0.000 1.148 137 Y CB -0.189 37.882 38.460 -0.648 0.000 0.981 137 Y HN 0.042 nan 8.280 nan 0.000 0.507 138 I N -0.427 120.096 120.570 -0.078 0.000 2.118 138 I HA -0.427 3.740 4.170 -0.005 0.000 0.241 138 I C 2.324 178.547 176.117 0.176 0.000 1.070 138 I CA 2.094 63.448 61.300 0.090 0.000 1.327 138 I CB -0.701 37.479 38.000 0.300 0.000 1.034 138 I HN 0.368 nan 8.210 nan 0.000 0.405 139 H N -0.077 118.997 119.070 0.007 0.000 2.423 139 H HA -0.123 4.429 4.556 -0.005 0.000 0.297 139 H C 2.533 177.840 175.328 -0.035 0.000 1.075 139 H CA 1.224 57.279 56.048 0.011 0.000 1.342 139 H CB 0.059 29.830 29.762 0.016 0.000 1.395 139 H HN 0.420 nan 8.280 nan 0.000 0.530 140 S N 0.737 116.442 115.700 0.009 0.000 2.423 140 S HA -0.062 4.405 4.470 -0.005 0.000 0.231 140 S C 2.156 176.690 174.600 -0.110 0.000 1.014 140 S CA 0.649 58.802 58.200 -0.078 0.000 0.965 140 S CB -0.058 63.046 63.200 -0.160 0.000 0.785 140 S HN 0.406 nan 8.310 nan 0.000 0.495 141 A N 1.251 123.986 122.820 -0.142 0.000 2.238 141 A HA 0.286 4.602 4.320 -0.005 0.000 0.208 141 A C 1.054 178.710 177.584 0.120 0.000 1.177 141 A CA 0.457 52.485 52.037 -0.015 0.000 0.804 141 A CB -0.921 18.103 19.000 0.039 0.000 0.823 141 A HN 0.596 nan 8.150 nan 0.000 0.482 142 N N -1.818 116.937 118.700 0.092 0.000 2.776 142 N HA -0.141 4.596 4.740 -0.005 0.000 0.250 142 N C -0.679 174.916 175.510 0.141 0.000 1.112 142 N CA 0.964 54.069 53.050 0.091 0.000 0.733 142 N CB -1.700 36.830 38.487 0.072 0.000 1.097 142 N HN 0.191 nan 8.380 nan 0.000 0.558 143 V N 0.763 120.804 119.914 0.212 0.000 2.547 143 V HA 0.566 4.683 4.120 -0.005 0.000 0.299 143 V C 0.233 176.482 176.094 0.259 0.000 1.040 143 V CA -0.827 61.617 62.300 0.239 0.000 0.913 143 V CB 1.728 33.735 31.823 0.305 0.000 0.992 143 V HN 0.080 nan 8.190 nan 0.000 0.449 144 L N 3.696 125.036 121.223 0.195 0.000 2.307 144 L HA 0.446 4.783 4.340 -0.005 0.000 0.284 144 L C 1.128 178.110 176.870 0.187 0.000 1.023 144 L CA 0.011 54.969 54.840 0.197 0.000 0.810 144 L CB 0.947 43.065 42.059 0.099 0.000 1.231 144 L HN 0.695 nan 8.230 nan 0.000 0.423 145 H N 4.023 123.149 119.070 0.094 0.000 2.343 145 H HA 0.010 4.563 4.556 -0.005 0.000 0.303 145 H C 0.572 175.852 175.328 -0.080 0.000 1.068 145 H CA 1.726 57.721 56.048 -0.089 0.000 1.359 145 H CB 0.582 30.208 29.762 -0.227 0.000 1.402 145 H HN 0.617 nan 8.280 nan 0.000 0.515 146 R N -0.766 119.844 120.500 0.184 0.000 3.884 146 R HA -0.185 4.152 4.340 -0.005 0.000 0.464 146 R C -0.278 176.107 176.300 0.141 0.000 0.963 146 R CA 1.316 57.487 56.100 0.119 0.000 1.408 146 R CB -1.600 28.725 30.300 0.041 0.000 2.054 146 R HN 0.315 nan 8.270 nan 0.000 0.522 147 D N 0.474 121.051 120.400 0.295 0.000 2.837 147 D HA 0.260 4.897 4.640 -0.005 0.000 0.340 147 D C -0.444 175.913 176.300 0.095 0.000 1.451 147 D CA -0.203 53.903 54.000 0.177 0.000 0.798 147 D CB 0.328 41.167 40.800 0.065 0.000 1.169 147 D HN 0.109 nan 8.370 nan 0.000 0.449 148 L N 1.859 123.049 121.223 -0.055 0.000 2.462 148 L HA 0.229 4.566 4.340 -0.005 0.000 0.272 148 L C 0.560 177.265 176.870 -0.276 0.000 1.166 148 L CA 0.555 55.215 54.840 -0.299 0.000 0.880 148 L CB 0.266 42.148 42.059 -0.294 0.000 1.142 148 L HN 0.112 nan 8.230 nan 0.000 0.473 149 K N 2.240 122.400 120.400 -0.400 0.000 2.685 149 K HA 0.334 4.650 4.320 -0.005 0.000 0.290 149 K C -2.865 173.479 176.600 -0.425 0.000 1.018 149 K CA -1.397 54.475 56.287 -0.692 0.000 0.860 149 K CB 1.198 33.190 32.500 -0.847 0.000 1.498 149 K HN -0.092 nan 8.250 nan 0.000 0.390 150 P HA -0.246 nan 4.420 nan 0.000 0.216 150 P C 1.147 178.397 177.300 -0.084 0.000 1.150 150 P CA 2.050 65.066 63.100 -0.141 0.000 0.843 150 P CB 0.068 31.778 31.700 0.017 0.000 0.787 151 S N -2.391 113.256 115.700 -0.088 0.000 2.522 151 S HA 0.005 4.472 4.470 -0.005 0.000 0.227 151 S C 1.430 175.952 174.600 -0.130 0.000 0.986 151 S CA 0.576 58.715 58.200 -0.102 0.000 0.929 151 S CB -0.876 62.188 63.200 -0.228 0.000 0.769 151 S HN 0.056 nan 8.310 nan 0.000 0.529 152 N N 1.148 119.753 118.700 -0.157 0.000 2.268 152 N HA 0.355 5.092 4.740 -0.005 0.000 0.204 152 N C -0.835 174.585 175.510 -0.151 0.000 1.124 152 N CA 0.107 53.074 53.050 -0.139 0.000 0.838 152 N CB 0.271 38.678 38.487 -0.134 0.000 0.994 152 N HN 0.468 nan 8.380 nan 0.000 0.489 153 L N 1.319 122.448 121.223 -0.157 0.000 2.316 153 L HA 0.470 4.807 4.340 -0.005 0.000 0.280 153 L C -0.469 176.312 176.870 -0.147 0.000 1.006 153 L CA -0.482 54.258 54.840 -0.167 0.000 0.836 153 L CB 1.548 43.477 42.059 -0.217 0.000 1.221 153 L HN -0.232 nan 8.230 nan 0.000 0.418 154 L N 4.715 125.871 121.223 -0.111 0.000 2.322 154 L HA 0.639 4.976 4.340 -0.005 0.000 0.279 154 L C -0.473 176.343 176.870 -0.089 0.000 1.036 154 L CA -0.544 54.244 54.840 -0.087 0.000 0.807 154 L CB 1.643 43.672 42.059 -0.049 0.000 1.226 154 L HN 0.457 nan 8.230 nan 0.000 0.433 155 L N 2.287 123.465 121.223 -0.075 0.000 2.354 155 L HA 0.562 4.899 4.340 -0.005 0.000 0.264 155 L C -0.554 176.324 176.870 0.014 0.000 1.008 155 L CA -0.801 54.016 54.840 -0.038 0.000 0.819 155 L CB 2.061 44.068 42.059 -0.086 0.000 1.339 155 L HN 0.668 nan 8.230 nan 0.000 0.420 156 N N -1.439 117.295 118.700 0.058 0.000 2.815 156 N HA 0.343 5.080 4.740 -0.005 0.000 0.315 156 N C 0.453 176.017 175.510 0.090 0.000 1.320 156 N CA -0.614 52.473 53.050 0.061 0.000 0.846 156 N CB 0.212 38.731 38.487 0.053 0.000 1.344 156 N HN 0.487 nan 8.380 nan 0.000 0.593 157 T N -1.081 113.517 114.554 0.074 0.000 2.759 157 T HA -0.158 4.189 4.350 -0.005 0.000 0.269 157 T C 1.267 176.027 174.700 0.099 0.000 1.042 157 T CA 2.380 64.525 62.100 0.076 0.000 1.140 157 T CB -0.901 68.000 68.868 0.054 0.000 0.864 157 T HN 0.836 nan 8.240 nan 0.000 0.455 158 T N -1.394 113.223 114.554 0.106 0.000 3.169 158 T HA 0.223 4.570 4.350 -0.005 0.000 0.250 158 T C 1.150 175.961 174.700 0.184 0.000 1.111 158 T CA 0.111 62.281 62.100 0.116 0.000 1.010 158 T CB -1.071 67.851 68.868 0.090 0.000 0.984 158 T HN 0.452 nan 8.240 nan 0.000 0.537 159 C N 0.801 120.244 119.300 0.238 0.000 4.465 159 C HA -0.142 4.314 4.460 -0.005 0.000 0.274 159 C C 0.158 175.376 174.990 0.380 0.000 1.337 159 C CA -0.056 59.193 59.018 0.385 0.000 1.822 159 C CB -2.762 25.208 27.740 0.384 0.000 1.357 159 C HN 0.684 nan 8.230 nan 0.000 0.753 160 D N 0.019 120.560 120.400 0.236 0.000 2.414 160 D HA 0.521 5.157 4.640 -0.005 0.000 0.242 160 D C -0.021 176.334 176.300 0.091 0.000 1.129 160 D CA 0.358 54.441 54.000 0.140 0.000 0.885 160 D CB 0.485 41.342 40.800 0.095 0.000 1.198 160 D HN 0.547 nan 8.370 nan 0.000 0.437 161 L N 1.505 122.738 121.223 0.017 0.000 2.362 161 L HA 0.552 4.889 4.340 -0.005 0.000 0.271 161 L C -1.179 175.668 176.870 -0.038 0.000 1.002 161 L CA -0.641 54.180 54.840 -0.032 0.000 0.818 161 L CB 1.126 43.148 42.059 -0.062 0.000 1.298 161 L HN 0.241 nan 8.230 nan 0.000 0.420 162 K N 5.378 125.754 120.400 -0.041 0.000 2.513 162 K HA 0.487 4.804 4.320 -0.005 0.000 0.251 162 K C -1.390 175.206 176.600 -0.007 0.000 0.939 162 K CA -0.608 55.675 56.287 -0.007 0.000 0.793 162 K CB 2.551 35.059 32.500 0.013 0.000 1.241 162 K HN 0.479 nan 8.250 nan 0.000 0.431 163 I N 3.045 123.635 120.570 0.033 0.000 2.441 163 I HA 0.147 4.314 4.170 -0.005 0.000 0.287 163 I C 0.560 176.796 176.117 0.199 0.000 1.049 163 I CA -0.346 60.974 61.300 0.034 0.000 1.381 163 I CB 0.459 38.466 38.000 0.012 0.000 1.409 163 I HN 0.713 nan 8.210 nan 0.000 0.523 164 C N 2.971 122.344 119.300 0.122 0.000 2.973 164 C HA 0.677 5.134 4.460 -0.005 0.000 0.329 164 C C -0.101 174.995 174.990 0.177 0.000 1.327 164 C CA -0.720 58.423 59.018 0.208 0.000 1.632 164 C CB 1.590 29.379 27.740 0.082 0.000 2.098 164 C HN 0.932 nan 8.230 nan 0.000 0.469 165 D N -0.445 120.062 120.400 0.177 0.000 3.061 165 D HA -0.162 4.475 4.640 -0.005 0.000 0.252 165 D C -0.461 175.751 176.300 -0.145 0.000 1.080 165 D CA 0.315 54.336 54.000 0.036 0.000 0.871 165 D CB -1.376 39.401 40.800 -0.037 0.000 1.018 165 D HN 0.601 nan 8.370 nan 0.000 0.425 166 F N -0.105 119.748 119.950 -0.161 0.000 2.695 166 F HA 0.331 4.855 4.527 -0.005 0.000 0.301 166 F C 2.304 177.979 175.800 -0.208 0.000 1.182 166 F CA 0.458 58.294 58.000 -0.274 0.000 1.412 166 F CB 0.117 38.991 39.000 -0.208 0.000 1.056 166 F HN 0.319 nan 8.300 nan 0.000 0.522 167 G N -0.016 108.752 108.800 -0.055 0.000 2.422 167 G HA2 -0.162 3.795 3.960 -0.005 0.000 0.218 167 G HA3 -0.162 3.795 3.960 -0.005 0.000 0.218 167 G C 1.518 176.397 174.900 -0.035 0.000 1.140 167 G CA 0.446 45.540 45.100 -0.010 0.000 0.775 167 G HN 0.407 nan 8.290 nan 0.000 0.545 168 L N 0.628 121.784 121.223 -0.110 0.000 2.592 168 L HA 0.352 4.689 4.340 -0.005 0.000 0.227 168 L C 1.659 178.472 176.870 -0.096 0.000 1.127 168 L CA -0.402 54.385 54.840 -0.089 0.000 0.884 168 L CB -0.125 41.884 42.059 -0.084 0.000 1.065 168 L HN 0.186 nan 8.230 nan 0.000 0.457 169 A N 1.344 124.084 122.820 -0.133 0.000 2.498 169 A HA 0.355 4.672 4.320 -0.005 0.000 0.239 169 A C 0.204 177.823 177.584 0.058 0.000 1.068 169 A CA 0.324 52.326 52.037 -0.058 0.000 0.766 169 A CB 0.256 19.263 19.000 0.011 0.000 1.003 169 A HN 0.394 nan 8.150 nan 0.000 0.497 170 R N 0.943 121.504 120.500 0.102 0.000 2.668 170 R HA 0.525 4.862 4.340 -0.005 0.000 0.272 170 R C -0.316 176.098 176.300 0.191 0.000 1.019 170 R CA -0.429 55.767 56.100 0.160 0.000 0.894 170 R CB 1.730 32.084 30.300 0.090 0.000 1.228 170 R HN 0.987 nan 8.270 nan 0.000 0.460 187 A N -0.095 122.734 122.820 0.014 0.000 2.389 187 A HA 0.784 5.101 4.320 -0.005 0.000 0.293 187 A C 0.102 177.711 177.584 0.040 0.000 1.186 187 A CA 0.095 52.148 52.037 0.028 0.000 0.828 187 A CB 1.043 20.072 19.000 0.047 0.000 1.369 187 A HN 0.317 nan 8.150 nan 0.000 0.446 188 T N 1.455 116.041 114.554 0.053 0.000 2.793 188 T HA 0.112 4.458 4.350 -0.005 0.000 0.289 188 T C 1.638 176.416 174.700 0.131 0.000 0.956 188 T CA 0.598 62.729 62.100 0.051 0.000 1.177 188 T CB 0.174 69.090 68.868 0.080 0.000 0.897 188 T HN 0.728 nan 8.240 nan 0.000 0.533 189 R N 2.695 123.226 120.500 0.052 0.000 2.096 189 R HA -0.118 4.218 4.340 -0.005 0.000 0.235 189 R C 1.249 177.705 176.300 0.260 0.000 1.127 189 R CA 1.373 57.556 56.100 0.137 0.000 0.968 189 R CB -0.222 30.155 30.300 0.128 0.000 0.861 189 R HN 0.566 nan 8.270 nan 0.000 0.440 190 W N 0.498 121.783 121.300 -0.024 0.000 2.364 190 W HA -0.112 4.547 4.660 -0.003 0.000 0.281 190 W C 0.955 177.272 176.519 -0.337 0.000 1.219 190 W CA 0.608 57.793 57.345 -0.266 0.000 1.220 190 W CB -0.674 28.448 29.460 -0.564 0.000 1.127 190 W HN 0.213 nan 8.180 nan 0.000 0.556 191 Y N -1.207 119.352 120.300 0.431 0.000 2.507 191 Y HA 0.295 4.842 4.550 -0.005 0.000 0.254 191 Y C 1.174 177.320 175.900 0.409 0.000 1.171 191 Y CA -0.579 57.756 58.100 0.392 0.000 1.238 191 Y CB -0.298 38.310 38.460 0.247 0.000 1.148 191 Y HN -0.368 nan 8.280 nan 0.000 0.525 192 R N 1.836 122.567 120.500 0.385 0.000 2.265 192 R HA 0.557 4.894 4.340 -0.005 0.000 0.314 192 R C 0.157 176.429 176.300 -0.048 0.000 1.053 192 R CA -0.347 55.867 56.100 0.191 0.000 0.931 192 R CB 0.622 30.985 30.300 0.106 0.000 1.024 192 R HN 0.251 nan 8.270 nan 0.000 0.457 193 A N 6.313 129.003 122.820 -0.217 0.000 2.520 193 A HA 0.123 4.440 4.320 -0.005 0.000 0.235 193 A C -1.468 175.665 177.584 -0.751 0.000 1.065 193 A CA -1.083 50.489 52.037 -0.774 0.000 0.764 193 A CB 0.083 18.868 19.000 -0.358 0.000 1.002 193 A HN 0.647 nan 8.150 nan 0.000 0.502 194 P HA -0.212 nan 4.420 nan 0.000 0.216 194 P C 1.097 178.072 177.300 -0.542 0.000 1.150 194 P CA 1.626 64.242 63.100 -0.807 0.000 0.837 194 P CB 0.011 30.958 31.700 -1.254 0.000 0.786 195 E N 0.652 120.530 120.200 -0.538 0.000 2.204 195 E HA -0.139 4.208 4.350 -0.005 0.000 0.195 195 E C 2.099 178.573 176.600 -0.209 0.000 0.990 195 E CA 0.912 57.112 56.400 -0.334 0.000 0.821 195 E CB -1.242 28.279 29.700 -0.298 0.000 0.750 195 E HN 0.308 nan 8.360 nan 0.000 0.477 196 I N 0.671 121.118 120.570 -0.205 0.000 2.286 196 I HA -0.204 3.963 4.170 -0.005 0.000 0.248 196 I C 2.439 178.486 176.117 -0.117 0.000 1.115 196 I CA 1.201 62.420 61.300 -0.134 0.000 1.392 196 I CB -0.255 37.679 38.000 -0.109 0.000 1.065 196 I HN 0.040 nan 8.210 nan 0.000 0.418 197 M N -0.057 119.475 119.600 -0.114 0.000 2.495 197 M HA 0.206 4.683 4.480 -0.005 0.000 0.237 197 M C 0.209 176.496 176.300 -0.023 0.000 1.131 197 M CA 0.471 55.736 55.300 -0.059 0.000 1.032 197 M CB 0.224 32.846 32.600 0.037 0.000 1.513 197 M HN 0.099 nan 8.290 nan 0.000 0.488 205 K N 1.101 121.417 120.400 -0.140 0.000 2.218 205 K HA -0.151 4.166 4.320 -0.005 0.000 0.205 205 K C 2.396 178.983 176.600 -0.021 0.000 1.046 205 K CA 1.786 57.909 56.287 -0.273 0.000 0.933 205 K CB -0.148 32.028 32.500 -0.540 0.000 0.728 205 K HN 0.700 nan 8.250 nan 0.000 0.454 206 S N 1.372 117.072 115.700 -0.000 0.000 2.447 206 S HA -0.132 4.335 4.470 -0.005 0.000 0.233 206 S C 1.990 176.652 174.600 0.104 0.000 1.006 206 S CA 1.044 59.279 58.200 0.059 0.000 0.957 206 S CB -0.785 62.419 63.200 0.006 0.000 0.773 206 S HN 0.499 nan 8.310 nan 0.000 0.507 207 I N -0.267 120.346 120.570 0.073 0.000 2.315 207 I HA -0.099 4.068 4.170 -0.005 0.000 0.248 207 I C 1.538 177.767 176.117 0.188 0.000 1.117 207 I CA 1.787 63.148 61.300 0.102 0.000 1.404 207 I CB -0.575 37.450 38.000 0.043 0.000 1.071 207 I HN 0.009 nan 8.210 nan 0.000 0.419 208 D N 1.732 122.247 120.400 0.191 0.000 2.178 208 D HA -0.063 4.574 4.640 -0.005 0.000 0.202 208 D C 2.415 178.808 176.300 0.155 0.000 0.974 208 D CA 1.109 55.223 54.000 0.189 0.000 0.841 208 D CB 0.032 40.990 40.800 0.264 0.000 0.953 208 D HN 0.382 nan 8.370 nan 0.000 0.478 209 I N 0.249 120.929 120.570 0.182 0.000 2.252 209 I HA -0.214 3.953 4.170 -0.005 0.000 0.245 209 I C 2.431 178.635 176.117 0.145 0.000 1.102 209 I CA 0.695 62.072 61.300 0.128 0.000 1.385 209 I CB -1.002 37.075 38.000 0.128 0.000 1.064 209 I HN 0.269 nan 8.210 nan 0.000 0.414 210 W N 2.500 123.835 121.300 0.057 0.000 2.333 210 W HA -0.255 4.402 4.660 -0.005 0.000 0.316 210 W C 2.610 179.202 176.519 0.122 0.000 1.215 210 W CA 2.114 59.510 57.345 0.085 0.000 1.278 210 W CB -0.351 29.152 29.460 0.072 0.000 1.154 210 W HN 0.119 nan 8.180 nan 0.000 0.486 211 S N 0.838 116.753 115.700 0.359 0.000 2.370 211 S HA -0.214 4.253 4.470 -0.005 0.000 0.226 211 S C 1.809 176.474 174.600 0.108 0.000 1.033 211 S CA 1.901 60.275 58.200 0.291 0.000 1.011 211 S CB -0.905 62.431 63.200 0.227 0.000 0.852 211 S HN 0.155 nan 8.310 nan 0.000 0.457 212 V N 1.750 121.677 119.914 0.022 0.000 2.490 212 V HA -0.120 3.997 4.120 -0.005 0.000 0.250 212 V C 2.605 178.639 176.094 -0.101 0.000 1.061 212 V CA 1.778 64.046 62.300 -0.053 0.000 1.064 212 V CB -1.546 30.236 31.823 -0.069 0.000 0.670 212 V HN 0.593 nan 8.190 nan 0.000 0.461 213 G N -1.061 107.644 108.800 -0.159 0.000 2.418 213 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.217 213 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.217 213 G C 1.728 176.467 174.900 -0.268 0.000 1.158 213 G CA 1.253 46.186 45.100 -0.280 0.000 0.771 213 G HN 0.533 nan 8.290 nan 0.000 0.545 214 C N 0.363 119.545 119.300 -0.197 0.000 2.413 214 C HA 0.006 4.463 4.460 -0.005 0.000 0.276 214 C C 2.841 177.865 174.990 0.057 0.000 1.248 214 C CA 0.545 59.532 59.018 -0.051 0.000 1.742 214 C CB -0.978 26.876 27.740 0.189 0.000 2.017 214 C HN 0.477 nan 8.230 nan 0.000 0.481 215 I N 0.332 120.947 120.570 0.076 0.000 2.252 215 I HA -0.185 3.982 4.170 -0.005 0.000 0.245 215 I C 2.570 178.657 176.117 -0.050 0.000 1.102 215 I CA 1.111 62.431 61.300 0.033 0.000 1.385 215 I CB -0.549 37.423 38.000 -0.048 0.000 1.064 215 I HN 0.330 nan 8.210 nan 0.000 0.414 216 L N 1.117 122.271 121.223 -0.115 0.000 2.042 216 L HA -0.218 4.119 4.340 -0.005 0.000 0.210 216 L C 2.628 179.334 176.870 -0.273 0.000 1.076 216 L CA 2.337 57.073 54.840 -0.174 0.000 0.749 216 L CB -0.707 41.219 42.059 -0.221 0.000 0.893 216 L HN 0.267 nan 8.230 nan 0.000 0.432 217 A N -0.451 122.182 122.820 -0.313 0.000 1.969 217 A HA -0.253 4.064 4.320 -0.005 0.000 0.218 217 A C 2.174 179.642 177.584 -0.193 0.000 1.169 217 A CA 1.564 53.343 52.037 -0.429 0.000 0.635 217 A CB -0.448 18.413 19.000 -0.233 0.000 0.810 217 A HN 0.611 nan 8.150 nan 0.000 0.445 218 E N -0.554 119.601 120.200 -0.074 0.000 2.107 218 E HA -0.110 4.236 4.350 -0.005 0.000 0.191 218 E C 2.000 178.593 176.600 -0.012 0.000 0.982 218 E CA 1.053 57.457 56.400 0.007 0.000 0.809 218 E CB -0.187 29.564 29.700 0.084 0.000 0.756 218 E HN 0.638 nan 8.360 nan 0.000 0.459 219 M N 0.132 119.704 119.600 -0.045 0.000 2.213 219 M HA -0.142 4.335 4.480 -0.005 0.000 0.263 219 M C 2.012 178.271 176.300 -0.069 0.000 1.062 219 M CA 1.092 56.371 55.300 -0.034 0.000 1.105 219 M CB -0.064 32.539 32.600 0.005 0.000 1.385 219 M HN 0.205 nan 8.290 nan 0.000 0.417 220 L N -0.689 120.452 121.223 -0.137 0.000 2.376 220 L HA -0.091 4.246 4.340 -0.005 0.000 0.219 220 L C 2.082 178.981 176.870 0.049 0.000 1.133 220 L CA 1.002 55.755 54.840 -0.145 0.000 0.816 220 L CB -0.269 41.508 42.059 -0.471 0.000 0.933 220 L HN 0.383 nan 8.230 nan 0.000 0.449 221 S N -3.763 111.999 115.700 0.104 0.000 2.684 221 S HA 0.123 4.590 4.470 -0.005 0.000 0.268 221 S C 0.637 175.306 174.600 0.114 0.000 1.075 221 S CA 0.036 58.350 58.200 0.191 0.000 1.184 221 S CB 0.273 63.671 63.200 0.329 0.000 1.129 221 S HN 0.336 nan 8.310 nan 0.000 0.630 222 N N 1.274 120.015 118.700 0.068 0.000 2.828 222 N HA -0.180 4.556 4.740 -0.005 0.000 0.248 222 N C -0.259 175.268 175.510 0.027 0.000 1.044 222 N CA 1.555 54.629 53.050 0.040 0.000 0.851 222 N CB -1.208 37.311 38.487 0.053 0.000 1.136 222 N HN 0.903 nan 8.380 nan 0.000 0.572 223 R N -1.748 118.772 120.500 0.033 0.000 2.795 223 R HA 0.724 5.061 4.340 -0.005 0.000 0.275 223 R C -3.327 172.954 176.300 -0.032 0.000 0.981 223 R CA -2.043 54.052 56.100 -0.007 0.000 0.917 223 R CB 1.559 31.843 30.300 -0.028 0.000 1.202 223 R HN -0.236 nan 8.270 nan 0.000 0.469 224 P HA 0.059 nan 4.420 nan 0.000 0.271 224 P C 0.294 177.426 177.300 -0.281 0.000 1.216 224 P CA -0.264 62.712 63.100 -0.207 0.000 0.771 224 P CB 0.707 32.103 31.700 -0.507 0.000 0.864 225 I N 1.963 122.340 120.570 -0.322 0.000 2.353 225 I HA -0.054 4.113 4.170 -0.005 0.000 0.248 225 I C -0.088 175.680 176.117 -0.582 0.000 1.119 225 I CA 1.220 62.225 61.300 -0.492 0.000 1.417 225 I CB 0.181 37.781 38.000 -0.667 0.000 1.078 225 I HN 0.095 nan 8.210 nan 0.000 0.421 226 F N 2.594 122.469 119.950 -0.125 0.000 2.550 226 F HA 0.408 4.932 4.527 -0.005 0.000 0.348 226 F C -2.342 173.138 175.800 -0.534 0.000 1.219 226 F CA -3.058 54.858 58.000 -0.140 0.000 1.203 226 F CB 0.150 39.197 39.000 0.078 0.000 1.436 226 F HN -0.047 nan 8.300 nan 0.000 0.541 227 P HA 0.177 nan 4.420 nan 0.000 0.225 227 P C 0.634 177.395 177.300 -0.898 0.000 1.813 227 P CA 0.197 62.469 63.100 -1.381 0.000 1.013 227 P CB 0.433 31.386 31.700 -1.245 0.000 1.961 228 G N 1.985 110.483 108.800 -0.503 0.000 2.569 228 G HA2 0.113 4.070 3.960 -0.005 0.000 0.249 228 G HA3 0.113 4.070 3.960 -0.005 0.000 0.249 228 G C 0.788 175.749 174.900 0.102 0.000 1.216 228 G CA -0.419 44.528 45.100 -0.255 0.000 0.845 228 G HN 0.098 nan 8.290 nan 0.000 0.568 229 K N -0.497 119.907 120.400 0.006 0.000 2.334 229 K HA 0.113 4.430 4.320 -0.005 0.000 0.195 229 K C 0.347 177.050 176.600 0.172 0.000 1.045 229 K CA 0.666 57.029 56.287 0.126 0.000 1.004 229 K CB 0.330 32.933 32.500 0.171 0.000 0.837 229 K HN 0.882 nan 8.250 nan 0.000 0.510 230 H N -4.113 115.006 119.070 0.081 0.000 2.948 230 H HA 0.110 4.663 4.556 -0.005 0.000 0.315 230 H C 0.927 176.285 175.328 0.050 0.000 1.360 230 H CA -0.945 55.139 56.048 0.060 0.000 1.125 230 H CB 0.044 29.800 29.762 -0.010 0.000 1.844 230 H HN -0.108 nan 8.280 nan 0.000 0.529 231 Y N 0.005 120.389 120.300 0.140 0.000 2.128 231 Y HA -0.149 4.398 4.550 -0.005 0.000 0.284 231 Y C 1.265 177.189 175.900 0.039 0.000 1.154 231 Y CA 1.266 59.403 58.100 0.062 0.000 1.149 231 Y CB -0.648 37.840 38.460 0.047 0.000 0.976 231 Y HN 0.397 nan 8.280 nan 0.000 0.505 232 L N 1.261 122.185 121.223 -0.499 0.000 2.046 232 L HA -0.159 4.177 4.340 -0.005 0.000 0.208 232 L C 2.184 178.991 176.870 -0.105 0.000 1.077 232 L CA 2.035 56.697 54.840 -0.297 0.000 0.747 232 L CB -1.542 40.141 42.059 -0.626 0.000 0.896 232 L HN 0.423 nan 8.230 nan 0.000 0.432 233 D N -1.362 118.839 120.400 -0.332 0.000 2.149 233 D HA -0.260 4.377 4.640 -0.005 0.000 0.198 233 D C 2.184 178.486 176.300 0.003 0.000 0.990 233 D CA 1.048 54.894 54.000 -0.257 0.000 0.839 233 D CB 0.179 40.533 40.800 -0.744 0.000 0.948 233 D HN 0.233 nan 8.370 nan 0.000 0.460 234 Q N -0.096 119.683 119.800 -0.036 0.000 2.084 234 Q HA -0.045 4.291 4.340 -0.005 0.000 0.202 234 Q C 2.162 178.208 176.000 0.076 0.000 0.978 234 Q CA 1.309 57.146 55.803 0.055 0.000 0.844 234 Q CB -0.368 28.418 28.738 0.079 0.000 0.898 234 Q HN 0.423 nan 8.270 nan 0.000 0.426 235 L N 0.400 121.668 121.223 0.076 0.000 2.083 235 L HA -0.162 4.174 4.340 -0.005 0.000 0.209 235 L C 2.392 179.312 176.870 0.083 0.000 1.083 235 L CA 1.105 55.999 54.840 0.090 0.000 0.752 235 L CB -0.639 41.511 42.059 0.151 0.000 0.899 235 L HN 0.351 nan 8.230 nan 0.000 0.433 236 N N -0.512 118.253 118.700 0.107 0.000 2.120 236 N HA -0.205 4.532 4.740 -0.005 0.000 0.188 236 N C 1.882 177.396 175.510 0.006 0.000 1.024 236 N CA 1.248 54.330 53.050 0.055 0.000 0.852 236 N CB -0.061 38.477 38.487 0.085 0.000 1.003 236 N HN 0.464 nan 8.380 nan 0.000 0.424 237 H N 0.386 119.459 119.070 0.004 0.000 2.353 237 H HA -0.028 4.525 4.556 -0.006 0.000 0.300 237 H C 2.248 177.595 175.328 0.031 0.000 1.090 237 H CA 1.073 57.158 56.048 0.063 0.000 1.327 237 H CB 0.106 29.946 29.762 0.130 0.000 1.383 237 H HN 0.231 nan 8.280 nan 0.000 0.508 238 I N 0.807 121.319 120.570 -0.096 0.000 2.179 238 I HA -0.280 3.887 4.170 -0.005 0.000 0.242 238 I C 2.410 178.477 176.117 -0.083 0.000 1.088 238 I CA 1.013 62.043 61.300 -0.449 0.000 1.357 238 I CB -0.195 37.591 38.000 -0.357 0.000 1.051 238 I HN 0.140 nan 8.210 nan 0.000 0.409 239 L N 0.210 121.406 121.223 -0.046 0.000 2.275 239 L HA -0.074 4.263 4.340 -0.005 0.000 0.215 239 L C 2.480 179.289 176.870 -0.101 0.000 1.119 239 L CA 1.041 55.827 54.840 -0.090 0.000 0.790 239 L CB -0.953 41.026 42.059 -0.133 0.000 0.919 239 L HN 0.334 nan 8.230 nan 0.000 0.443 240 G N -0.279 108.479 108.800 -0.069 0.000 2.559 240 G HA2 -0.091 3.866 3.960 -0.005 0.000 0.216 240 G HA3 -0.091 3.866 3.960 -0.005 0.000 0.216 240 G C 1.465 176.325 174.900 -0.066 0.000 1.126 240 G CA 0.415 45.461 45.100 -0.089 0.000 0.778 240 G HN 0.322 nan 8.290 nan 0.000 0.543 241 I N -0.766 119.804 120.570 -0.001 0.000 3.443 241 I HA 0.203 4.370 4.170 -0.005 0.000 0.277 241 I C 2.170 178.196 176.117 -0.151 0.000 1.169 241 I CA 0.064 61.338 61.300 -0.044 0.000 1.419 241 I CB 0.156 38.236 38.000 0.133 0.000 1.331 241 I HN -0.018 nan 8.210 nan 0.000 0.458 242 L N 0.936 122.129 121.223 -0.049 0.000 2.291 242 L HA 0.174 4.511 4.340 -0.005 0.000 0.214 242 L C 1.059 177.859 176.870 -0.118 0.000 1.120 242 L CA 0.604 55.409 54.840 -0.057 0.000 0.799 242 L CB -1.195 40.933 42.059 0.115 0.000 0.925 242 L HN 0.456 nan 8.230 nan 0.000 0.446 243 G N -0.446 108.260 108.800 -0.156 0.000 2.746 243 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.685 243 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.685 243 G C -0.277 174.473 174.900 -0.251 0.000 1.350 243 G CA -0.540 44.429 45.100 -0.218 0.000 0.837 243 G HN 0.075 nan 8.290 nan 0.000 0.564 244 S N 1.797 117.305 115.700 -0.319 0.000 2.558 244 S HA 0.390 4.857 4.470 -0.005 0.000 0.287 244 S C -1.591 172.863 174.600 -0.243 0.000 1.321 244 S CA 0.273 58.311 58.200 -0.270 0.000 1.048 244 S CB 0.600 63.664 63.200 -0.226 0.000 0.844 244 S HN 0.720 nan 8.310 nan 0.000 0.512 245 P HA 0.238 nan 4.420 nan 0.000 0.278 245 P C -0.363 176.836 177.300 -0.168 0.000 1.238 245 P CA -0.629 62.256 63.100 -0.359 0.000 0.794 245 P CB 0.519 31.923 31.700 -0.494 0.000 0.955 246 S N 1.154 116.786 115.700 -0.113 0.000 2.600 246 S HA 0.040 4.507 4.470 -0.005 0.000 0.265 246 S C 1.186 175.773 174.600 -0.021 0.000 1.325 246 S CA -0.395 57.783 58.200 -0.037 0.000 1.002 246 S CB 0.574 63.774 63.200 0.000 0.000 0.921 246 S HN 0.434 nan 8.310 nan 0.000 0.554 247 Q N 0.410 120.210 119.800 0.000 0.000 2.084 247 Q HA -0.142 4.195 4.340 -0.005 0.000 0.202 247 Q C 1.886 177.908 176.000 0.037 0.000 0.978 247 Q CA 1.537 57.348 55.803 0.014 0.000 0.844 247 Q CB -0.484 28.263 28.738 0.014 0.000 0.898 247 Q HN 0.866 nan 8.270 nan 0.000 0.426 248 E N 0.559 120.785 120.200 0.044 0.000 2.204 248 E HA -0.165 4.182 4.350 -0.005 0.000 0.195 248 E C 1.240 177.904 176.600 0.106 0.000 0.990 248 E CA 0.888 57.328 56.400 0.067 0.000 0.821 248 E CB 0.157 29.896 29.700 0.064 0.000 0.750 248 E HN 0.333 nan 8.360 nan 0.000 0.477 249 D N -0.246 120.218 120.400 0.107 0.000 2.183 249 D HA -0.103 4.534 4.640 -0.005 0.000 0.203 249 D C 1.729 178.173 176.300 0.241 0.000 0.969 249 D CA 0.379 54.498 54.000 0.199 0.000 0.842 249 D CB 0.131 40.985 40.800 0.090 0.000 0.957 249 D HN 0.150 nan 8.370 nan 0.000 0.484 250 L N 0.311 121.613 121.223 0.132 0.000 2.253 250 L HA 0.129 4.466 4.340 -0.005 0.000 0.205 250 L C 0.381 177.316 176.870 0.109 0.000 1.078 250 L CA 0.416 55.334 54.840 0.130 0.000 0.805 250 L CB -0.645 41.448 42.059 0.056 0.000 0.963 250 L HN -0.171 nan 8.230 nan 0.000 0.459 251 N N 0.020 118.771 118.700 0.085 0.000 2.410 251 N HA -0.004 4.732 4.740 -0.005 0.000 0.281 251 N C -0.011 175.548 175.510 0.082 0.000 1.241 251 N CA 0.581 53.673 53.050 0.070 0.000 0.998 251 N CB -0.150 38.369 38.487 0.054 0.000 1.376 251 N HN 0.389 nan 8.380 nan 0.000 0.490 252 C N 2.142 121.488 119.300 0.077 0.000 3.809 252 C HA 0.329 4.786 4.460 -0.005 0.000 0.342 252 C C 0.123 175.146 174.990 0.054 0.000 2.837 252 C CA -1.010 58.055 59.018 0.079 0.000 1.561 252 C CB -1.869 25.925 27.740 0.091 0.000 3.062 252 C HN 0.631 nan 8.230 nan 0.000 0.382 253 I N 1.942 122.539 120.570 0.045 0.000 7.316 253 I HA -0.204 3.963 4.170 -0.005 0.000 0.126 253 I C 0.328 176.461 176.117 0.026 0.000 1.806 253 I CA 0.920 62.239 61.300 0.032 0.000 2.125 253 I CB -1.499 36.516 38.000 0.025 0.000 3.572 253 I HN 0.679 nan 8.210 nan 0.000 0.196 254 I N -0.115 120.477 120.570 0.036 0.000 2.577 254 I HA 0.357 4.523 4.170 -0.005 0.000 0.300 254 I C 0.955 177.093 176.117 0.035 0.000 0.990 254 I CA -0.338 60.985 61.300 0.038 0.000 1.283 254 I CB 1.070 39.109 38.000 0.064 0.000 1.411 254 I HN 0.525 nan 8.210 nan 0.000 0.515 255 N N 3.130 121.848 118.700 0.029 0.000 2.292 255 N HA -0.128 4.609 4.740 -0.005 0.000 0.258 255 N C 0.610 176.156 175.510 0.061 0.000 1.261 255 N CA -0.124 52.945 53.050 0.032 0.000 0.845 255 N CB 0.931 39.428 38.487 0.018 0.000 1.064 255 N HN 0.709 nan 8.380 nan 0.000 0.471 256 L N 5.051 126.305 121.223 0.052 0.000 2.083 256 L HA -0.087 4.250 4.340 -0.005 0.000 0.209 256 L C 2.479 179.397 176.870 0.080 0.000 1.083 256 L CA 1.748 56.622 54.840 0.057 0.000 0.752 256 L CB -0.605 41.479 42.059 0.042 0.000 0.899 256 L HN 0.704 nan 8.230 nan 0.000 0.433 257 K N -1.095 119.360 120.400 0.093 0.000 2.025 257 K HA -0.142 4.175 4.320 -0.005 0.000 0.207 257 K C 2.031 178.730 176.600 0.165 0.000 1.049 257 K CA 1.219 57.576 56.287 0.116 0.000 0.933 257 K CB -0.180 32.393 32.500 0.122 0.000 0.714 257 K HN 0.402 nan 8.250 nan 0.000 0.438 258 A N 1.506 124.442 122.820 0.192 0.000 1.877 258 A HA -0.210 4.107 4.320 -0.005 0.000 0.216 258 A C 2.140 179.848 177.584 0.207 0.000 1.186 258 A CA 1.718 53.898 52.037 0.237 0.000 0.620 258 A CB -0.605 18.533 19.000 0.230 0.000 0.822 258 A HN 0.369 nan 8.150 nan 0.000 0.443 259 R N -0.115 120.470 120.500 0.142 0.000 2.075 259 R HA -0.118 4.219 4.340 -0.005 0.000 0.232 259 R C 1.938 178.294 176.300 0.092 0.000 1.126 259 R CA 1.712 57.874 56.100 0.103 0.000 0.963 259 R CB -0.468 29.878 30.300 0.077 0.000 0.858 259 R HN 0.726 nan 8.270 nan 0.000 0.435 260 N N -0.790 117.974 118.700 0.105 0.000 2.166 260 N HA -0.225 4.512 4.740 -0.005 0.000 0.186 260 N C 1.562 177.146 175.510 0.123 0.000 1.019 260 N CA 1.173 54.280 53.050 0.095 0.000 0.856 260 N CB -0.143 38.399 38.487 0.092 0.000 0.993 260 N HN 0.231 nan 8.380 nan 0.000 0.426 261 Y N 1.491 121.807 120.300 0.027 0.000 2.184 261 Y HA -0.072 4.474 4.550 -0.006 0.000 0.290 261 Y C 1.982 177.887 175.900 0.008 0.000 1.129 261 Y CA 0.925 59.035 58.100 0.016 0.000 1.144 261 Y CB -0.420 38.051 38.460 0.018 0.000 0.995 261 Y HN -0.076 nan 8.280 nan 0.000 0.513 262 L N -0.391 120.797 121.223 -0.059 0.000 2.083 262 L HA -0.203 4.133 4.340 -0.005 0.000 0.209 262 L C 2.224 179.005 176.870 -0.147 0.000 1.083 262 L CA 1.330 56.076 54.840 -0.157 0.000 0.752 262 L CB -1.324 40.722 42.059 -0.020 0.000 0.899 262 L HN 0.265 nan 8.230 nan 0.000 0.433 263 L N -0.919 120.262 121.223 -0.070 0.000 2.201 263 L HA -0.130 4.207 4.340 -0.005 0.000 0.212 263 L C 2.683 179.510 176.870 -0.072 0.000 1.105 263 L CA 1.741 56.548 54.840 -0.055 0.000 0.775 263 L CB -1.055 40.995 42.059 -0.015 0.000 0.913 263 L HN 0.468 nan 8.230 nan 0.000 0.440 264 S N -1.494 114.149 115.700 -0.095 0.000 2.428 264 S HA -0.022 4.445 4.470 -0.005 0.000 0.230 264 S C 1.012 175.533 174.600 -0.131 0.000 1.014 264 S CA -0.018 58.130 58.200 -0.086 0.000 0.957 264 S CB -0.606 62.567 63.200 -0.045 0.000 0.784 264 S HN 0.244 nan 8.310 nan 0.000 0.499 265 L N 2.608 123.695 121.223 -0.226 0.000 2.456 265 L HA 0.304 4.641 4.340 -0.005 0.000 0.272 265 L C -1.961 174.832 176.870 -0.128 0.000 1.189 265 L CA -1.807 52.898 54.840 -0.227 0.000 0.846 265 L CB -0.386 41.473 42.059 -0.334 0.000 1.111 265 L HN 0.131 nan 8.230 nan 0.000 0.475 266 P HA -0.051 nan 4.420 nan 0.000 0.269 266 P C -0.549 176.728 177.300 -0.040 0.000 1.211 266 P CA -0.130 62.943 63.100 -0.046 0.000 0.781 266 P CB 0.260 31.935 31.700 -0.041 0.000 0.877 267 H N 1.363 120.385 119.070 -0.081 0.000 3.001 267 H HA 0.111 4.664 4.556 -0.006 0.000 0.334 267 H C -0.213 175.065 175.328 -0.085 0.000 1.034 267 H CA 0.901 56.900 56.048 -0.082 0.000 1.420 267 H CB 0.237 29.959 29.762 -0.067 0.000 1.405 267 H HN 0.152 nan 8.280 nan 0.000 0.593 268 K N 4.210 124.201 120.400 -0.681 0.000 2.345 268 K HA 0.279 4.596 4.320 -0.005 0.000 0.255 268 K C -0.494 175.701 176.600 -0.675 0.000 0.934 268 K CA -1.064 54.928 56.287 -0.491 0.000 0.801 268 K CB 1.294 33.605 32.500 -0.316 0.000 1.137 268 K HN 0.658 nan 8.250 nan 0.000 0.424 269 N N 2.483 120.982 118.700 -0.336 0.000 2.525 269 N HA 0.014 4.751 4.740 -0.005 0.000 0.271 269 N C -0.352 175.053 175.510 -0.176 0.000 1.194 269 N CA -0.129 52.816 53.050 -0.175 0.000 0.964 269 N CB 1.009 39.466 38.487 -0.049 0.000 1.126 269 N HN 0.464 nan 8.380 nan 0.000 0.452 270 K N 0.969 121.285 120.400 -0.139 0.000 2.412 270 K HA 0.116 4.433 4.320 -0.005 0.000 0.281 270 K C -0.831 175.661 176.600 -0.179 0.000 1.027 270 K CA -0.332 55.856 56.287 -0.165 0.000 0.989 270 K CB 0.453 32.870 32.500 -0.138 0.000 0.935 270 K HN 0.167 nan 8.250 nan 0.000 0.475 271 V N 7.205 126.976 119.914 -0.238 0.000 2.406 271 V HA 0.225 4.342 4.120 -0.005 0.000 0.272 271 V C -2.094 173.786 176.094 -0.356 0.000 1.043 271 V CA -1.975 60.178 62.300 -0.246 0.000 0.915 271 V CB 0.855 32.541 31.823 -0.228 0.000 0.988 271 V HN 0.866 nan 8.190 nan 0.000 0.466 272 P HA 0.105 nan 4.420 nan 0.000 0.271 272 P C 0.236 177.442 177.300 -0.157 0.000 1.220 272 P CA -0.090 62.881 63.100 -0.215 0.000 0.768 272 P CB 0.433 32.090 31.700 -0.073 0.000 0.848 273 W N 2.642 123.976 121.300 0.056 0.000 2.304 273 W HA -0.285 4.371 4.660 -0.006 0.000 0.315 273 W C 1.968 178.558 176.519 0.119 0.000 1.233 273 W CA 1.648 59.065 57.345 0.120 0.000 1.261 273 W CB -1.261 28.279 29.460 0.134 0.000 1.150 273 W HN 0.487 nan 8.180 nan 0.000 0.494 274 N N 0.277 119.149 118.700 0.286 0.000 2.573 274 N HA -0.129 4.607 4.740 -0.005 0.000 0.187 274 N C 1.576 177.144 175.510 0.097 0.000 1.107 274 N CA 1.154 54.314 53.050 0.185 0.000 0.918 274 N CB -0.317 38.249 38.487 0.133 0.000 0.966 274 N HN 0.185 nan 8.380 nan 0.000 0.448 275 R N -0.261 120.261 120.500 0.037 0.000 2.167 275 R HA 0.289 4.626 4.340 -0.005 0.000 0.201 275 R C 1.822 178.054 176.300 -0.112 0.000 1.024 275 R CA 0.026 56.105 56.100 -0.034 0.000 1.053 275 R CB -0.016 30.248 30.300 -0.060 0.000 0.987 275 R HN 0.215 nan 8.270 nan 0.000 0.493 276 L N 0.129 121.230 121.223 -0.203 0.000 2.056 276 L HA -0.037 4.300 4.340 -0.005 0.000 0.207 276 L C -0.036 176.423 176.870 -0.684 0.000 1.078 276 L CA 1.119 55.641 54.840 -0.530 0.000 0.749 276 L CB 0.130 41.711 42.059 -0.797 0.000 0.901 276 L HN 0.089 nan 8.230 nan 0.000 0.433 277 F N -1.148 118.845 119.950 0.073 0.000 2.453 277 F HA 0.317 4.842 4.527 -0.003 0.000 0.358 277 F C -1.720 174.107 175.800 0.045 0.000 1.129 277 F CA -2.145 55.886 58.000 0.052 0.000 1.200 277 F CB 0.214 39.242 39.000 0.047 0.000 1.431 277 F HN -0.192 nan 8.300 nan 0.000 0.503 278 P HA -0.095 nan 4.420 nan 0.000 0.217 278 P C 0.401 177.761 177.300 0.100 0.000 1.150 278 P CA 1.490 64.645 63.100 0.092 0.000 0.832 278 P CB 0.247 31.978 31.700 0.051 0.000 0.787 279 N N -1.204 117.565 118.700 0.115 0.000 2.235 279 N HA 0.247 4.983 4.740 -0.005 0.000 0.209 279 N C 0.074 175.640 175.510 0.093 0.000 1.122 279 N CA -0.285 52.823 53.050 0.096 0.000 0.845 279 N CB 0.068 38.609 38.487 0.090 0.000 1.004 279 N HN 0.048 nan 8.380 nan 0.000 0.499 280 A N 0.690 123.571 122.820 0.102 0.000 2.462 280 A HA 0.016 4.333 4.320 -0.005 0.000 0.243 280 A C 0.275 177.864 177.584 0.008 0.000 1.076 280 A CA -0.276 51.784 52.037 0.038 0.000 0.773 280 A CB 0.182 19.188 19.000 0.010 0.000 1.010 280 A HN 0.220 nan 8.150 nan 0.000 0.493 281 D N 2.038 122.423 120.400 -0.026 0.000 2.583 281 D HA -0.035 4.602 4.640 -0.005 0.000 0.232 281 D C 1.069 177.324 176.300 -0.075 0.000 1.128 281 D CA 0.737 54.721 54.000 -0.027 0.000 0.859 281 D CB 0.703 41.497 40.800 -0.009 0.000 1.169 281 D HN 0.438 nan 8.370 nan 0.000 0.481 282 S N 3.719 119.412 115.700 -0.011 0.000 2.399 282 S HA -0.145 4.322 4.470 -0.005 0.000 0.231 282 S C 1.716 176.307 174.600 -0.015 0.000 1.022 282 S CA 0.851 59.051 58.200 0.001 0.000 0.983 282 S CB 0.157 63.378 63.200 0.035 0.000 0.803 282 S HN 0.539 nan 8.310 nan 0.000 0.480 283 K N 1.619 122.024 120.400 0.007 0.000 2.057 283 K HA 0.055 4.372 4.320 -0.005 0.000 0.206 283 K C 2.472 178.990 176.600 -0.137 0.000 1.050 283 K CA 1.088 57.436 56.287 0.101 0.000 0.935 283 K CB -0.343 32.315 32.500 0.264 0.000 0.715 283 K HN 0.328 nan 8.250 nan 0.000 0.439 284 A N 1.750 124.186 122.820 -0.639 0.000 1.908 284 A HA -0.151 4.166 4.320 -0.005 0.000 0.218 284 A C 2.143 179.368 177.584 -0.598 0.000 1.181 284 A CA 1.369 52.771 52.037 -1.059 0.000 0.627 284 A CB -0.680 17.623 19.000 -1.161 0.000 0.818 284 A HN 0.162 nan 8.150 nan 0.000 0.445 285 L N -1.027 119.961 121.223 -0.392 0.000 2.156 285 L HA -0.142 4.195 4.340 -0.005 0.000 0.208 285 L C 2.306 178.969 176.870 -0.345 0.000 1.095 285 L CA 1.537 56.170 54.840 -0.345 0.000 0.770 285 L CB -0.578 41.426 42.059 -0.092 0.000 0.914 285 L HN 0.433 nan 8.230 nan 0.000 0.439 286 D N 0.329 120.623 120.400 -0.175 0.000 2.117 286 D HA -0.221 4.415 4.640 -0.005 0.000 0.197 286 D C 2.079 178.241 176.300 -0.230 0.000 0.987 286 D CA 0.950 54.907 54.000 -0.072 0.000 0.829 286 D CB 0.142 41.028 40.800 0.143 0.000 0.961 286 D HN 0.079 nan 8.370 nan 0.000 0.460 287 L N 0.025 120.946 121.223 -0.503 0.000 2.056 287 L HA 0.007 4.343 4.340 -0.005 0.000 0.207 287 L C 2.039 178.621 176.870 -0.481 0.000 1.078 287 L CA 1.196 55.626 54.840 -0.684 0.000 0.749 287 L CB -0.897 40.633 42.059 -0.881 0.000 0.901 287 L HN 0.192 nan 8.230 nan 0.000 0.433 288 L N 0.054 120.937 121.223 -0.566 0.000 1.990 288 L HA -0.291 4.046 4.340 -0.005 0.000 0.213 288 L C 2.238 178.657 176.870 -0.753 0.000 1.072 288 L CA 2.448 56.868 54.840 -0.699 0.000 0.755 288 L CB -1.092 40.419 42.059 -0.913 0.000 0.889 288 L HN 0.527 nan 8.230 nan 0.000 0.432 289 D N -0.904 119.009 120.400 -0.811 0.000 2.133 289 D HA -0.243 4.394 4.640 -0.005 0.000 0.195 289 D C 2.087 178.339 176.300 -0.081 0.000 0.997 289 D CA 1.688 55.448 54.000 -0.400 0.000 0.840 289 D CB 0.000 40.754 40.800 -0.077 0.000 0.947 289 D HN 0.388 nan 8.370 nan 0.000 0.452 290 K N -0.970 119.355 120.400 -0.124 0.000 2.228 290 K HA 0.042 4.358 4.320 -0.005 0.000 0.202 290 K C 2.196 178.783 176.600 -0.022 0.000 1.051 290 K CA 0.679 56.951 56.287 -0.025 0.000 0.960 290 K CB 0.036 32.522 32.500 -0.024 0.000 0.743 290 K HN 0.272 nan 8.250 nan 0.000 0.458 291 M N 0.372 119.901 119.600 -0.118 0.000 2.160 291 M HA -0.043 4.433 4.480 -0.005 0.000 0.264 291 M C 0.929 177.182 176.300 -0.079 0.000 1.073 291 M CA 1.178 56.419 55.300 -0.098 0.000 1.142 291 M CB 0.061 32.549 32.600 -0.187 0.000 1.358 291 M HN 0.013 nan 8.290 nan 0.000 0.422 292 L N 1.230 122.340 121.223 -0.188 0.000 2.873 292 L HA 0.124 4.461 4.340 -0.005 0.000 0.236 292 L C -0.292 176.753 176.870 0.293 0.000 1.375 292 L CA -0.250 54.447 54.840 -0.237 0.000 1.239 292 L CB -1.047 40.852 42.059 -0.266 0.000 1.603 292 L HN 0.062 nan 8.230 nan 0.000 0.430 293 T N -0.353 114.428 114.554 0.377 0.000 2.743 293 T HA 0.090 4.437 4.350 -0.005 0.000 0.293 293 T C 0.853 175.875 174.700 0.537 0.000 0.945 293 T CA -0.324 62.030 62.100 0.423 0.000 1.030 293 T CB 1.087 70.117 68.868 0.271 0.000 0.912 293 T HN 0.202 nan 8.240 nan 0.000 0.483 294 F N 3.632 123.802 119.950 0.366 0.000 2.043 294 F HA -0.147 4.377 4.527 -0.006 0.000 0.297 294 F C 1.518 177.363 175.800 0.076 0.000 1.118 294 F CA 1.270 59.380 58.000 0.183 0.000 1.202 294 F CB 0.115 39.181 39.000 0.111 0.000 0.965 294 F HN 0.448 nan 8.300 nan 0.000 0.482 295 N N 1.719 120.586 118.700 0.279 0.000 2.416 295 N HA 0.026 4.763 4.740 -0.005 0.000 0.265 295 N C -1.782 173.764 175.510 0.059 0.000 1.195 295 N CA -1.870 51.270 53.050 0.150 0.000 0.943 295 N CB 0.790 39.409 38.487 0.221 0.000 1.115 295 N HN 0.048 nan 8.380 nan 0.000 0.481 296 P HA -0.161 nan 4.420 nan 0.000 0.218 296 P C 0.603 177.836 177.300 -0.113 0.000 1.148 296 P CA 1.406 64.424 63.100 -0.137 0.000 0.822 296 P CB 0.093 31.617 31.700 -0.293 0.000 0.784 297 H N -0.312 118.788 119.070 0.051 0.000 2.546 297 H HA 0.106 4.659 4.556 -0.005 0.000 0.277 297 H C 1.594 176.963 175.328 0.068 0.000 1.004 297 H CA 0.911 56.991 56.048 0.053 0.000 1.231 297 H CB 0.045 29.835 29.762 0.047 0.000 1.382 297 H HN 0.304 nan 8.280 nan 0.000 0.580 298 K N 0.490 120.996 120.400 0.177 0.000 2.360 298 K HA 0.091 4.408 4.320 -0.005 0.000 0.196 298 K C 0.939 177.620 176.600 0.134 0.000 1.049 298 K CA -0.247 56.131 56.287 0.152 0.000 1.049 298 K CB 1.111 33.707 32.500 0.159 0.000 0.881 298 K HN -0.007 nan 8.250 nan 0.000 0.542 299 R N 1.941 122.517 120.500 0.127 0.000 2.543 299 R HA 0.157 4.494 4.340 -0.005 0.000 0.277 299 R C -0.100 176.259 176.300 0.099 0.000 1.074 299 R CA -0.122 56.053 56.100 0.125 0.000 1.076 299 R CB 0.417 30.799 30.300 0.137 0.000 0.993 299 R HN 0.059 nan 8.270 nan 0.000 0.459 300 I N 2.754 123.374 120.570 0.083 0.000 2.752 300 I HA -0.044 4.123 4.170 -0.005 0.000 0.287 300 I C -0.036 176.124 176.117 0.071 0.000 1.188 300 I CA 0.450 61.790 61.300 0.067 0.000 1.427 300 I CB 0.572 38.595 38.000 0.038 0.000 1.365 300 I HN 0.672 nan 8.210 nan 0.000 0.585 301 E N 4.625 124.868 120.200 0.073 0.000 2.283 301 E HA 0.085 4.432 4.350 -0.005 0.000 0.267 301 E C 0.637 177.283 176.600 0.078 0.000 1.045 301 E CA -0.483 55.969 56.400 0.087 0.000 0.884 301 E CB 2.004 31.755 29.700 0.085 0.000 1.106 301 E HN 0.589 nan 8.360 nan 0.000 0.408 302 V N 2.420 122.397 119.914 0.106 0.000 2.282 302 V HA -0.306 3.811 4.120 -0.005 0.000 0.249 302 V C 1.681 177.798 176.094 0.038 0.000 1.057 302 V CA 2.174 64.506 62.300 0.052 0.000 1.032 302 V CB -0.281 31.554 31.823 0.019 0.000 0.645 302 V HN 0.689 nan 8.190 nan 0.000 0.447 303 E N -0.908 119.332 120.200 0.066 0.000 2.110 303 E HA -0.277 4.069 4.350 -0.005 0.000 0.193 303 E C 2.251 178.877 176.600 0.044 0.000 0.988 303 E CA 1.617 58.062 56.400 0.075 0.000 0.804 303 E CB -0.105 29.652 29.700 0.095 0.000 0.745 303 E HN 0.741 nan 8.360 nan 0.000 0.458 304 Q N 0.142 119.966 119.800 0.040 0.000 2.079 304 Q HA -0.102 4.235 4.340 -0.005 0.000 0.200 304 Q C 2.249 178.250 176.000 0.002 0.000 0.974 304 Q CA 1.164 56.981 55.803 0.024 0.000 0.840 304 Q CB -0.152 28.615 28.738 0.048 0.000 0.898 304 Q HN 0.203 nan 8.270 nan 0.000 0.430 305 A N 1.206 124.030 122.820 0.007 0.000 1.892 305 A HA -0.209 4.108 4.320 -0.005 0.000 0.218 305 A C 2.089 179.659 177.584 -0.023 0.000 1.188 305 A CA 1.358 53.392 52.037 -0.006 0.000 0.631 305 A CB -0.874 18.114 19.000 -0.019 0.000 0.822 305 A HN 0.320 nan 8.150 nan 0.000 0.447 306 L N -1.121 120.068 121.223 -0.058 0.000 2.187 306 L HA -0.187 4.150 4.340 -0.005 0.000 0.213 306 L C 2.698 179.221 176.870 -0.579 0.000 1.100 306 L CA 1.012 55.786 54.840 -0.110 0.000 0.765 306 L CB -0.271 41.819 42.059 0.052 0.000 0.904 306 L HN 0.457 nan 8.230 nan 0.000 0.437 307 A N -2.134 120.320 122.820 -0.610 0.000 2.275 307 A HA -0.034 4.283 4.320 -0.005 0.000 0.212 307 A C 0.667 178.066 177.584 -0.310 0.000 1.201 307 A CA -0.190 51.345 52.037 -0.837 0.000 0.843 307 A CB -0.706 18.053 19.000 -0.403 0.000 0.873 307 A HN 0.421 nan 8.150 nan 0.000 0.492 308 H N 0.336 119.277 119.070 -0.215 0.000 2.815 308 H HA 0.218 4.770 4.556 -0.006 0.000 0.350 308 H C -1.632 173.672 175.328 -0.040 0.000 1.080 308 H CA -0.945 55.056 56.048 -0.077 0.000 1.433 308 H CB 0.933 30.683 29.762 -0.021 0.000 1.432 308 H HN -0.021 nan 8.280 nan 0.000 0.592 309 P HA -0.265 nan 4.420 nan 0.000 0.218 309 P C 0.910 178.256 177.300 0.078 0.000 1.152 309 P CA 1.384 64.385 63.100 -0.165 0.000 0.857 309 P CB -0.150 31.395 31.700 -0.259 0.000 0.787 310 Y N 0.072 120.507 120.300 0.226 0.000 2.274 310 Y HA -0.109 4.439 4.550 -0.005 0.000 0.290 310 Y C 1.651 177.629 175.900 0.130 0.000 1.145 310 Y CA 1.319 59.538 58.100 0.199 0.000 1.203 310 Y CB -0.844 37.748 38.460 0.220 0.000 0.984 310 Y HN -0.130 nan 8.280 nan 0.000 0.533 311 L N 0.362 121.606 121.223 0.035 0.000 2.685 311 L HA 0.072 4.408 4.340 -0.005 0.000 0.233 311 L C 2.054 178.927 176.870 0.004 0.000 1.173 311 L CA 0.196 55.026 54.840 -0.016 0.000 0.961 311 L CB -0.295 41.847 42.059 0.138 0.000 1.217 311 L HN 0.201 nan 8.230 nan 0.000 0.478 312 E N 1.380 121.557 120.200 -0.038 0.000 2.110 312 E HA -0.281 4.066 4.350 -0.005 0.000 0.193 312 E C 1.934 178.475 176.600 -0.099 0.000 0.988 312 E CA 1.472 57.868 56.400 -0.007 0.000 0.804 312 E CB 0.218 29.905 29.700 -0.022 0.000 0.745 312 E HN 0.719 nan 8.360 nan 0.000 0.458 313 Q N -1.079 118.556 119.800 -0.276 0.000 2.364 313 Q HA -0.155 4.181 4.340 -0.005 0.000 0.207 313 Q C 0.867 176.490 176.000 -0.628 0.000 0.970 313 Q CA 1.335 56.854 55.803 -0.474 0.000 0.888 313 Q CB -0.114 28.243 28.738 -0.636 0.000 0.951 313 Q HN 0.305 nan 8.270 nan 0.000 0.469 314 Y N -1.534 118.599 120.300 -0.278 0.000 2.498 314 Y HA 0.168 4.714 4.550 -0.006 0.000 0.259 314 Y C 0.050 175.663 175.900 -0.478 0.000 1.086 314 Y CA -1.040 56.724 58.100 -0.559 0.000 1.287 314 Y CB 0.045 37.881 38.460 -1.040 0.000 1.146 314 Y HN 0.097 nan 8.280 nan 0.000 0.523 315 Y N 3.043 123.262 120.300 -0.135 0.000 2.802 315 Y HA 0.152 4.699 4.550 -0.005 0.000 0.333 315 Y C -0.369 175.569 175.900 0.063 0.000 1.244 315 Y CA -0.158 57.992 58.100 0.083 0.000 1.558 315 Y CB -0.005 38.506 38.460 0.085 0.000 1.233 315 Y HN 0.117 nan 8.280 nan 0.000 0.547 316 D N 8.207 128.568 120.400 -0.064 0.000 2.411 316 D HA 0.275 4.912 4.640 -0.005 0.000 0.239 316 D C -2.468 173.747 176.300 -0.141 0.000 1.307 316 D CA -1.707 52.199 54.000 -0.156 0.000 0.930 316 D CB 1.259 42.052 40.800 -0.010 0.000 1.395 316 D HN 0.220 nan 8.370 nan 0.000 0.536 317 P HA -0.079 nan 4.420 nan 0.000 0.225 317 P C 1.190 178.464 177.300 -0.043 0.000 1.148 317 P CA 0.752 63.760 63.100 -0.152 0.000 0.779 317 P CB 0.180 31.755 31.700 -0.207 0.000 0.780 318 S N -1.927 113.742 115.700 -0.052 0.000 2.561 318 S HA -0.042 4.424 4.470 -0.005 0.000 0.225 318 S C 1.227 175.834 174.600 0.011 0.000 0.977 318 S CA 0.701 58.892 58.200 -0.015 0.000 0.926 318 S CB -0.634 62.552 63.200 -0.024 0.000 0.769 318 S HN -0.002 nan 8.310 nan 0.000 0.533 319 D N 1.204 121.621 120.400 0.029 0.000 2.623 319 D HA 0.214 4.850 4.640 -0.005 0.000 0.252 319 D C -0.659 175.696 176.300 0.092 0.000 1.294 319 D CA -0.152 53.881 54.000 0.054 0.000 0.824 319 D CB 0.248 41.086 40.800 0.064 0.000 1.070 319 D HN 0.456 nan 8.370 nan 0.000 0.487 320 E N 1.611 121.870 120.200 0.099 0.000 3.037 320 E HA 0.237 4.583 4.350 -0.005 0.000 0.220 320 E C -2.375 174.314 176.600 0.148 0.000 1.142 320 E CA -1.661 54.820 56.400 0.136 0.000 0.888 320 E CB 1.453 31.242 29.700 0.150 0.000 1.329 320 E HN 0.225 nan 8.360 nan 0.000 0.409 321 P HA 0.129 nan 4.420 nan 0.000 0.272 321 P C -0.024 177.431 177.300 0.257 0.000 1.230 321 P CA -0.213 63.005 63.100 0.197 0.000 0.788 321 P CB 0.971 32.789 31.700 0.196 0.000 0.949 322 I N -2.139 118.511 120.570 0.134 0.000 2.947 322 I HA 0.765 4.931 4.170 -0.005 0.000 0.314 322 I C -0.141 175.850 176.117 -0.209 0.000 1.028 322 I CA -1.674 59.599 61.300 -0.044 0.000 1.077 322 I CB 1.754 39.721 38.000 -0.054 0.000 1.274 322 I HN 0.241 nan 8.210 nan 0.000 0.485 323 A N 2.326 124.758 122.820 -0.645 0.000 2.407 323 A HA 0.207 4.524 4.320 -0.005 0.000 0.248 323 A C 1.020 178.489 177.584 -0.192 0.000 1.082 323 A CA -0.308 51.346 52.037 -0.638 0.000 0.785 323 A CB 0.303 18.801 19.000 -0.837 0.000 1.020 323 A HN 0.887 nan 8.150 nan 0.000 0.489 324 E N 0.022 120.187 120.200 -0.058 0.000 2.209 324 E HA -0.036 4.311 4.350 -0.005 0.000 0.196 324 E C 0.618 177.209 176.600 -0.014 0.000 0.993 324 E CA 1.520 57.917 56.400 -0.004 0.000 0.819 324 E CB -0.035 29.687 29.700 0.038 0.000 0.745 324 E HN 0.804 nan 8.360 nan 0.000 0.477 325 A N 0.646 123.454 122.820 -0.020 0.000 2.599 325 A HA 0.443 4.759 4.320 -0.005 0.000 0.294 325 A C -2.719 174.865 177.584 -0.000 0.000 1.055 325 A CA -1.187 50.841 52.037 -0.014 0.000 0.683 325 A CB 1.107 20.100 19.000 -0.012 0.000 1.278 325 A HN -0.154 nan 8.150 nan 0.000 0.412 326 P HA 0.322 nan 4.420 nan 0.000 0.269 326 P C -0.554 176.782 177.300 0.060 0.000 1.209 326 P CA 0.115 63.238 63.100 0.039 0.000 0.776 326 P CB 0.272 31.985 31.700 0.022 0.000 0.876 327 F N 2.502 122.445 119.950 -0.011 0.000 2.418 327 F HA 0.341 4.865 4.527 -0.005 0.000 0.341 327 F C 0.780 176.491 175.800 -0.149 0.000 1.120 327 F CA 0.424 58.373 58.000 -0.084 0.000 1.232 327 F CB 0.759 39.702 39.000 -0.095 0.000 1.175 327 F HN 0.209 nan 8.300 nan 0.000 0.569 328 K N 5.847 125.798 120.400 -0.748 0.000 2.553 328 K HA 0.286 4.603 4.320 -0.005 0.000 0.250 328 K C -1.874 174.371 176.600 -0.591 0.000 0.953 328 K CA -0.545 55.486 56.287 -0.426 0.000 0.800 328 K CB 0.975 33.327 32.500 -0.248 0.000 1.243 328 K HN 0.535 nan 8.250 nan 0.000 0.435 329 F N 4.223 124.146 119.950 -0.045 0.000 2.390 329 F HA 0.080 4.603 4.527 -0.006 0.000 0.361 329 F C 1.505 177.289 175.800 -0.026 0.000 1.124 329 F CA -0.486 57.510 58.000 -0.007 0.000 1.149 329 F CB 0.919 39.975 39.000 0.094 0.000 1.160 329 F HN 0.612 nan 8.300 nan 0.000 0.501 330 D N 2.357 122.817 120.400 0.100 0.000 2.347 330 D HA -0.079 4.558 4.640 -0.005 0.000 0.215 330 D C 0.394 176.739 176.300 0.075 0.000 0.976 330 D CA 0.715 54.749 54.000 0.056 0.000 0.884 330 D CB 0.146 40.949 40.800 0.006 0.000 0.915 330 D HN 0.304 nan 8.370 nan 0.000 0.526 331 M N 0.738 120.406 119.600 0.113 0.000 2.300 331 M HA 0.288 4.765 4.480 -0.005 0.000 0.348 331 M C -0.607 175.730 176.300 0.062 0.000 1.151 331 M CA -0.638 54.706 55.300 0.073 0.000 1.046 331 M CB 1.813 34.449 32.600 0.061 0.000 1.647 331 M HN -0.323 nan 8.290 nan 0.000 0.451 332 E N 2.576 122.792 120.200 0.027 0.000 1.865 332 E HA 0.100 4.447 4.350 -0.005 0.000 0.269 332 E C 0.514 177.089 176.600 -0.041 0.000 1.177 332 E CA -0.145 56.255 56.400 0.001 0.000 0.932 332 E CB 0.130 29.833 29.700 0.005 0.000 1.066 332 E HN 0.456 nan 8.360 nan 0.000 0.405 333 L N 2.070 123.233 121.223 -0.101 0.000 2.191 333 L HA -0.160 4.176 4.340 -0.005 0.000 0.212 333 L C 1.390 178.198 176.870 -0.104 0.000 1.103 333 L CA 1.462 56.221 54.840 -0.136 0.000 0.769 333 L CB -0.321 41.570 42.059 -0.280 0.000 0.908 333 L HN 0.464 nan 8.230 nan 0.000 0.438 334 D N -0.256 120.088 120.400 -0.092 0.000 2.182 334 D HA -0.169 4.468 4.640 -0.005 0.000 0.201 334 D C 1.458 177.727 176.300 -0.053 0.000 0.986 334 D CA 1.107 55.064 54.000 -0.071 0.000 0.847 334 D CB 0.053 40.819 40.800 -0.056 0.000 0.942 334 D HN 0.337 nan 8.370 nan 0.000 0.467 335 D N -0.428 119.947 120.400 -0.042 0.000 2.348 335 D HA -0.004 4.633 4.640 -0.005 0.000 0.211 335 D C 0.286 176.568 176.300 -0.030 0.000 0.998 335 D CA -0.047 53.934 54.000 -0.032 0.000 0.873 335 D CB 0.254 41.040 40.800 -0.022 0.000 0.925 335 D HN 0.111 nan 8.370 nan 0.000 0.524 336 L N 2.893 124.096 121.223 -0.034 0.000 2.331 336 L HA 0.246 4.583 4.340 -0.005 0.000 0.278 336 L C -1.917 174.937 176.870 -0.027 0.000 1.106 336 L CA -1.922 52.902 54.840 -0.027 0.000 0.824 336 L CB 0.348 42.392 42.059 -0.025 0.000 1.142 336 L HN -0.159 nan 8.230 nan 0.000 0.443 337 P HA 0.058 nan 4.420 nan 0.000 0.269 337 P C 0.029 177.319 177.300 -0.016 0.000 1.215 337 P CA -0.414 62.672 63.100 -0.023 0.000 0.780 337 P CB 0.405 32.091 31.700 -0.023 0.000 0.898 338 K N 1.185 121.576 120.400 -0.016 0.000 2.280 338 K HA -0.168 4.149 4.320 -0.005 0.000 0.202 338 K C 1.059 177.670 176.600 0.017 0.000 1.047 338 K CA 1.478 57.769 56.287 0.006 0.000 0.942 338 K CB -0.296 32.205 32.500 0.002 0.000 0.739 338 K HN 0.189 nan 8.250 nan 0.000 0.457 339 E N 1.504 121.697 120.200 -0.012 0.000 2.072 339 E HA -0.145 4.202 4.350 -0.005 0.000 0.190 339 E C 1.858 178.444 176.600 -0.023 0.000 0.982 339 E CA 1.174 57.554 56.400 -0.032 0.000 0.803 339 E CB -0.042 29.631 29.700 -0.045 0.000 0.755 339 E HN 0.237 nan 8.360 nan 0.000 0.453 340 K N 0.919 121.312 120.400 -0.011 0.000 2.057 340 K HA -0.058 4.259 4.320 -0.005 0.000 0.207 340 K C 1.781 178.395 176.600 0.023 0.000 1.049 340 K CA 1.119 57.407 56.287 0.001 0.000 0.931 340 K CB -0.398 32.101 32.500 -0.002 0.000 0.714 340 K HN 0.104 nan 8.250 nan 0.000 0.440 341 L N 0.674 121.915 121.223 0.030 0.000 2.083 341 L HA -0.145 4.191 4.340 -0.005 0.000 0.209 341 L C 2.603 179.540 176.870 0.112 0.000 1.083 341 L CA 1.595 56.469 54.840 0.057 0.000 0.752 341 L CB -0.450 41.634 42.059 0.042 0.000 0.899 341 L HN 0.247 nan 8.230 nan 0.000 0.433 342 K N 0.516 120.980 120.400 0.106 0.000 2.057 342 K HA -0.202 4.115 4.320 -0.005 0.000 0.207 342 K C 1.921 178.559 176.600 0.064 0.000 1.049 342 K CA 1.470 57.815 56.287 0.097 0.000 0.931 342 K CB 0.027 32.464 32.500 -0.106 0.000 0.714 342 K HN 0.329 nan 8.250 nan 0.000 0.440 343 E N 0.600 120.819 120.200 0.031 0.000 2.110 343 E HA -0.185 4.162 4.350 -0.005 0.000 0.193 343 E C 2.078 178.764 176.600 0.144 0.000 0.988 343 E CA 1.200 57.638 56.400 0.064 0.000 0.804 343 E CB -0.043 29.669 29.700 0.019 0.000 0.745 343 E HN 0.323 nan 8.360 nan 0.000 0.458 344 L N 0.488 121.780 121.223 0.116 0.000 2.056 344 L HA -0.165 4.172 4.340 -0.005 0.000 0.207 344 L C 2.454 179.413 176.870 0.149 0.000 1.078 344 L CA 0.849 55.761 54.840 0.119 0.000 0.749 344 L CB -0.338 41.776 42.059 0.092 0.000 0.901 344 L HN 0.156 nan 8.230 nan 0.000 0.433 345 I N -0.799 119.877 120.570 0.176 0.000 2.208 345 I HA -0.354 3.813 4.170 -0.005 0.000 0.245 345 I C 2.485 178.732 176.117 0.217 0.000 1.097 345 I CA 1.494 62.916 61.300 0.204 0.000 1.363 345 I CB -0.305 37.865 38.000 0.282 0.000 1.051 345 I HN 0.124 nan 8.210 nan 0.000 0.413 346 F N 1.771 121.767 119.950 0.076 0.000 2.126 346 F HA -0.258 4.266 4.527 -0.005 0.000 0.299 346 F C 2.420 178.257 175.800 0.062 0.000 1.096 346 F CA 1.934 59.965 58.000 0.051 0.000 1.255 346 F CB -0.212 38.788 39.000 -0.000 0.000 0.997 346 F HN 0.056 nan 8.300 nan 0.000 0.479 347 E N -0.546 119.737 120.200 0.140 0.000 2.072 347 E HA -0.229 4.118 4.350 -0.005 0.000 0.190 347 E C 2.008 178.618 176.600 0.016 0.000 0.982 347 E CA 1.156 57.584 56.400 0.047 0.000 0.803 347 E CB -0.200 29.562 29.700 0.102 0.000 0.755 347 E HN 0.329 nan 8.360 nan 0.000 0.453 348 E N 0.113 120.352 120.200 0.065 0.000 2.153 348 E HA -0.139 4.207 4.350 -0.005 0.000 0.194 348 E C 1.855 178.516 176.600 0.102 0.000 0.988 348 E CA 1.713 58.165 56.400 0.086 0.000 0.811 348 E CB 0.015 29.786 29.700 0.119 0.000 0.746 348 E HN 0.308 nan 8.360 nan 0.000 0.466 349 T N -3.395 111.206 114.554 0.077 0.000 3.040 349 T HA 0.374 4.720 4.350 -0.005 0.000 0.250 349 T C 1.796 176.536 174.700 0.066 0.000 1.058 349 T CA 0.336 62.526 62.100 0.150 0.000 0.988 349 T CB 0.246 69.174 68.868 0.099 0.000 0.993 349 T HN 0.138 nan 8.240 nan 0.000 0.519 350 A N 3.290 126.048 122.820 -0.102 0.000 1.948 350 A HA -0.180 4.137 4.320 -0.005 0.000 0.220 350 A C 2.455 179.987 177.584 -0.086 0.000 1.177 350 A CA 1.861 53.794 52.037 -0.173 0.000 0.636 350 A CB -0.760 18.113 19.000 -0.212 0.000 0.815 350 A HN 0.784 nan 8.150 nan 0.000 0.449 351 R N -1.860 118.583 120.500 -0.096 0.000 2.200 351 R HA -0.072 4.265 4.340 -0.005 0.000 0.234 351 R C 1.111 177.229 176.300 -0.304 0.000 1.127 351 R CA 1.939 57.904 56.100 -0.226 0.000 0.989 351 R CB -0.703 29.394 30.300 -0.338 0.000 0.869 351 R HN 0.417 nan 8.270 nan 0.000 0.459 352 F N 0.806 120.739 119.950 -0.029 0.000 2.776 352 F HA 0.224 4.748 4.527 -0.005 0.000 0.300 352 F C 0.736 176.531 175.800 -0.008 0.000 1.116 352 F CA -0.133 57.861 58.000 -0.009 0.000 1.375 352 F CB 0.129 39.133 39.000 0.006 0.000 1.109 352 F HN -0.068 nan 8.300 nan 0.000 0.585 353 Q N 1.425 121.287 119.800 0.103 0.000 2.327 353 Q HA 0.213 4.549 4.340 -0.005 0.000 0.254 353 Q C -2.074 173.948 176.000 0.036 0.000 0.952 353 Q CA -1.983 53.855 55.803 0.058 0.000 0.884 353 Q CB 0.222 28.959 28.738 -0.002 0.000 1.224 353 Q HN -0.011 nan 8.270 nan 0.000 0.422 354 P HA 0.126 nan 4.420 nan 0.000 0.258 354 P C -0.023 177.286 177.300 0.014 0.000 1.172 354 P CA 0.954 64.071 63.100 0.029 0.000 0.762 354 P CB 0.051 31.770 31.700 0.032 0.000 0.764 355 G N 0.000 108.803 108.800 0.005 0.000 5.446 355 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 355 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 355 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 355 G HN 0.000 nan 8.290 nan 0.000 0.925