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 1r66_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLLVTGGAG FIGSHFVRQL LAGAYPDVPA DEVIVLDSLT YAGNRANLAP DATA SEQUENCE VDADPRLRFV HGDIRDAGLL ARELRGVDAI VHFAAESHVD RSIAGASVFT DATA SEQUENCE ETNVQGTQTL LQCAVDAGVG RVVHVSTDEV YGSIDSGSWT ESSPLEPNSP DATA SEQUENCE YAASKAGSDL VARAYHRTYG LDVRITRCCN NYGPYQHPEK LIPLFVTNLL DATA SEQUENCE DGGTLPLYGD GANVREWVHT DDHCRGIALV LAGGRAGEIY HIGGGLELTN DATA SEQUENCE RELTGILLDS LGADWSSVRK VADRKGHDLR YSLDGGKIER ELGYRPQVSF DATA SEQUENCE ADGLARTVRW YRENRGWWEP LK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.029 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 R N 1.594 122.111 120.500 0.028 0.000 2.343 2 R HA 0.833 5.173 4.340 0.001 0.000 0.320 2 R C -1.831 174.492 176.300 0.039 0.000 0.956 2 R CA -0.338 55.780 56.100 0.030 0.000 0.836 2 R CB 1.215 31.527 30.300 0.021 0.000 1.151 2 R HN 0.328 nan 8.270 nan 0.000 0.450 3 L N 4.454 125.710 121.223 0.054 0.000 2.342 3 L HA 0.566 4.907 4.340 0.001 0.000 0.271 3 L C -0.831 176.081 176.870 0.070 0.000 1.008 3 L CA -0.863 54.020 54.840 0.072 0.000 0.818 3 L CB 2.035 44.165 42.059 0.118 0.000 1.296 3 L HN 0.580 nan 8.230 nan 0.000 0.427 4 L N 2.437 123.698 121.223 0.064 0.000 2.356 4 L HA 0.715 5.055 4.340 0.001 0.000 0.277 4 L C -1.326 175.597 176.870 0.089 0.000 0.996 4 L CA -0.571 54.303 54.840 0.057 0.000 0.822 4 L CB 1.744 43.814 42.059 0.018 0.000 1.256 4 L HN 0.322 nan 8.230 nan 0.000 0.413 5 V N 3.369 123.360 119.914 0.128 0.000 2.350 5 V HA 0.371 4.491 4.120 0.001 0.000 0.285 5 V C 0.339 176.543 176.094 0.183 0.000 1.014 5 V CA -0.488 61.930 62.300 0.197 0.000 0.831 5 V CB 1.676 33.671 31.823 0.287 0.000 1.000 5 V HN 0.852 nan 8.190 nan 0.000 0.433 6 T N 1.166 115.840 114.554 0.200 0.000 2.910 6 T HA 0.536 4.887 4.350 0.001 0.000 0.293 6 T C 1.155 176.001 174.700 0.243 0.000 1.015 6 T CA 0.424 62.642 62.100 0.197 0.000 1.094 6 T CB 1.394 70.418 68.868 0.260 0.000 0.968 6 T HN 1.829 nan 8.240 nan 0.000 0.521 7 G N 1.291 110.191 108.800 0.167 0.000 2.179 7 G HA2 -0.194 3.767 3.960 0.001 0.000 0.257 7 G HA3 -0.194 3.767 3.960 0.001 0.000 0.257 7 G C 0.937 175.889 174.900 0.086 0.000 1.010 7 G CA 0.226 45.407 45.100 0.135 0.000 0.736 7 G HN 1.495 nan 8.290 nan 0.000 0.513 8 G N -0.542 108.323 108.800 0.109 0.000 2.776 8 G HA2 0.385 4.345 3.960 0.001 0.000 0.209 8 G HA3 0.385 4.345 3.960 0.001 0.000 0.209 8 G C 1.269 176.206 174.900 0.061 0.000 1.145 8 G CA 1.409 46.540 45.100 0.051 0.000 0.791 8 G HN 1.551 nan 8.290 nan 0.000 0.530 9 A N -0.263 122.625 122.820 0.114 0.000 2.430 9 A HA 0.642 4.962 4.320 0.001 0.000 0.243 9 A C 1.416 179.043 177.584 0.070 0.000 1.254 9 A CA 0.541 52.635 52.037 0.096 0.000 0.914 9 A CB 0.168 19.259 19.000 0.151 0.000 0.998 9 A HN 0.431 nan 8.150 nan 0.000 0.515 10 G N -1.621 107.206 108.800 0.046 0.000 2.510 10 G HA2 0.359 4.320 3.960 0.001 0.000 0.280 10 G HA3 0.359 4.320 3.960 0.001 0.000 0.280 10 G C 0.649 175.630 174.900 0.135 0.000 1.386 10 G CA -0.045 45.106 45.100 0.085 0.000 1.047 10 G HN 0.174 nan 8.290 nan 0.000 0.527 11 F N -0.080 119.894 119.950 0.039 0.000 2.031 11 F HA -0.021 4.506 4.527 0.001 0.000 0.295 11 F C 2.410 178.176 175.800 -0.057 0.000 1.133 11 F CA 1.525 59.551 58.000 0.043 0.000 1.188 11 F CB -0.435 38.631 39.000 0.110 0.000 0.974 11 F HN 0.196 nan 8.300 nan 0.000 0.473 12 I N 0.278 120.566 120.570 -0.469 0.000 2.353 12 I HA -0.105 4.065 4.170 0.001 0.000 0.248 12 I C 2.754 178.411 176.117 -0.767 0.000 1.119 12 I CA 1.159 62.031 61.300 -0.715 0.000 1.417 12 I CB -1.401 36.328 38.000 -0.452 0.000 1.078 12 I HN 0.324 nan 8.210 nan 0.000 0.421 13 G N 0.994 109.255 108.800 -0.900 0.000 2.446 13 G HA2 -0.305 3.656 3.960 0.001 0.000 0.217 13 G HA3 -0.305 3.656 3.960 0.001 0.000 0.217 13 G C 1.842 176.460 174.900 -0.469 0.000 1.168 13 G CA 1.215 45.614 45.100 -1.167 0.000 0.771 13 G HN 0.501 nan 8.290 nan 0.000 0.551 14 S N -0.192 115.345 115.700 -0.272 0.000 2.382 14 S HA -0.181 4.289 4.470 0.001 0.000 0.228 14 S C 2.057 176.542 174.600 -0.191 0.000 1.027 14 S CA 1.691 59.778 58.200 -0.188 0.000 0.991 14 S CB -0.682 62.402 63.200 -0.192 0.000 0.823 14 S HN 0.598 nan 8.310 nan 0.000 0.469 15 H N 0.175 119.082 119.070 -0.272 0.000 2.353 15 H HA 0.004 4.560 4.556 0.001 0.000 0.300 15 H C 1.755 177.027 175.328 -0.094 0.000 1.090 15 H CA 1.848 57.776 56.048 -0.200 0.000 1.327 15 H CB -0.465 29.150 29.762 -0.245 0.000 1.383 15 H HN 0.463 nan 8.280 nan 0.000 0.508 16 F N 0.088 119.979 119.950 -0.099 0.000 2.134 16 F HA -0.196 4.332 4.527 0.001 0.000 0.299 16 F C 2.165 177.987 175.800 0.038 0.000 1.097 16 F CA 1.375 59.401 58.000 0.044 0.000 1.264 16 F CB -0.550 38.442 39.000 -0.014 0.000 1.001 16 F HN 0.038 nan 8.300 nan 0.000 0.479 17 V N 0.837 120.781 119.914 0.049 0.000 2.295 17 V HA -0.295 3.825 4.120 0.001 0.000 0.246 17 V C 2.511 178.510 176.094 -0.159 0.000 1.049 17 V CA 2.246 64.528 62.300 -0.031 0.000 1.024 17 V CB -0.694 31.141 31.823 0.020 0.000 0.648 17 V HN 0.263 nan 8.190 nan 0.000 0.447 18 R N -0.456 119.916 120.500 -0.213 0.000 2.081 18 R HA -0.165 4.176 4.340 0.001 0.000 0.235 18 R C 2.465 178.574 176.300 -0.318 0.000 1.131 18 R CA 1.364 57.310 56.100 -0.257 0.000 0.960 18 R CB -0.323 29.789 30.300 -0.312 0.000 0.856 18 R HN 0.522 nan 8.270 nan 0.000 0.436 19 Q N 0.569 120.123 119.800 -0.409 0.000 2.046 19 Q HA -0.140 4.201 4.340 0.001 0.000 0.200 19 Q C 2.224 177.823 176.000 -0.670 0.000 0.975 19 Q CA 1.011 56.492 55.803 -0.537 0.000 0.836 19 Q CB -0.435 27.973 28.738 -0.550 0.000 0.896 19 Q HN 0.214 nan 8.270 nan 0.000 0.428 20 L N 0.661 121.523 121.223 -0.601 0.000 2.012 20 L HA -0.156 4.185 4.340 0.001 0.000 0.210 20 L C 2.121 178.824 176.870 -0.279 0.000 1.073 20 L CA 1.586 56.160 54.840 -0.444 0.000 0.748 20 L CB -0.638 41.235 42.059 -0.309 0.000 0.891 20 L HN 0.145 nan 8.230 nan 0.000 0.431 21 L N -0.740 120.351 121.223 -0.220 0.000 2.291 21 L HA -0.074 4.267 4.340 0.001 0.000 0.214 21 L C 2.466 179.241 176.870 -0.158 0.000 1.120 21 L CA 0.805 55.557 54.840 -0.146 0.000 0.799 21 L CB -0.736 41.260 42.059 -0.105 0.000 0.925 21 L HN 0.370 nan 8.230 nan 0.000 0.446 22 A N -0.375 122.314 122.820 -0.217 0.000 2.119 22 A HA 0.212 4.533 4.320 0.001 0.000 0.216 22 A C 1.779 179.250 177.584 -0.188 0.000 1.152 22 A CA 0.898 52.820 52.037 -0.192 0.000 0.708 22 A CB -0.385 18.487 19.000 -0.214 0.000 0.805 22 A HN 0.502 nan 8.150 nan 0.000 0.460 23 G N -2.261 106.402 108.800 -0.228 0.000 2.131 23 G HA2 0.006 3.966 3.960 0.001 0.000 0.223 23 G HA3 0.006 3.966 3.960 0.001 0.000 0.223 23 G C 0.945 175.712 174.900 -0.221 0.000 0.990 23 G CA 0.700 45.691 45.100 -0.182 0.000 0.671 23 G HN 1.358 nan 8.290 nan 0.000 0.521 24 A N -0.765 121.813 122.820 -0.403 0.000 2.119 24 A HA 0.414 4.734 4.320 0.001 0.000 0.217 24 A C 0.816 178.227 177.584 -0.288 0.000 1.153 24 A CA 1.296 53.084 52.037 -0.415 0.000 0.692 24 A CB -0.197 18.412 19.000 -0.652 0.000 0.799 24 A HN 0.859 nan 8.150 nan 0.000 0.458 25 Y N -0.520 119.731 120.300 -0.081 0.000 2.836 25 Y HA 0.338 4.888 4.550 0.001 0.000 0.359 25 Y C -1.903 173.972 175.900 -0.042 0.000 1.060 25 Y CA -3.547 54.518 58.100 -0.059 0.000 1.161 25 Y CB -0.042 38.361 38.460 -0.094 0.000 1.225 25 Y HN 0.159 nan 8.280 nan 0.000 0.621 26 P HA -0.160 nan 4.420 nan 0.000 0.217 26 P C 0.747 178.080 177.300 0.056 0.000 1.148 26 P CA 1.522 64.650 63.100 0.048 0.000 0.828 26 P CB 0.582 32.302 31.700 0.032 0.000 0.783 27 D N -1.257 119.188 120.400 0.075 0.000 2.363 27 D HA 0.005 4.645 4.640 0.001 0.000 0.220 27 D C 0.118 176.452 176.300 0.058 0.000 0.994 27 D CA 0.487 54.521 54.000 0.056 0.000 0.890 27 D CB -0.041 40.785 40.800 0.045 0.000 0.906 27 D HN 0.006 nan 8.370 nan 0.000 0.530 28 V N 2.771 122.736 119.914 0.085 0.000 2.257 28 V HA 0.272 4.393 4.120 0.001 0.000 0.269 28 V C -2.288 173.847 176.094 0.069 0.000 1.040 28 V CA -1.526 60.823 62.300 0.082 0.000 0.813 28 V CB 1.270 33.161 31.823 0.113 0.000 1.065 28 V HN -0.077 nan 8.190 nan 0.000 0.457 29 P HA 0.426 nan 4.420 nan 0.000 0.282 29 P C -0.590 176.731 177.300 0.035 0.000 1.262 29 P CA -0.082 63.038 63.100 0.034 0.000 0.773 29 P CB 1.286 33.000 31.700 0.024 0.000 0.879 30 A N 2.961 125.795 122.820 0.024 0.000 2.316 30 A HA 0.365 4.685 4.320 0.001 0.000 0.324 30 A C 0.425 178.018 177.584 0.014 0.000 1.375 30 A CA -0.382 51.669 52.037 0.024 0.000 0.882 30 A CB 0.151 19.163 19.000 0.019 0.000 1.152 30 A HN 0.341 nan 8.150 nan 0.000 0.512 31 D N 0.923 121.334 120.400 0.019 0.000 2.277 31 D HA 0.066 4.706 4.640 0.001 0.000 0.209 31 D C 0.444 176.753 176.300 0.015 0.000 0.970 31 D CA 1.158 55.166 54.000 0.014 0.000 0.874 31 D CB 0.574 41.383 40.800 0.014 0.000 0.982 31 D HN 0.763 nan 8.370 nan 0.000 0.504 32 E N 0.161 120.375 120.200 0.023 0.000 2.321 32 E HA 0.383 4.734 4.350 0.001 0.000 0.281 32 E C -1.846 174.777 176.600 0.038 0.000 0.910 32 E CA -0.449 55.967 56.400 0.026 0.000 0.770 32 E CB 2.187 31.901 29.700 0.023 0.000 1.225 32 E HN -0.307 nan 8.360 nan 0.000 0.417 33 V N 5.696 125.636 119.914 0.044 0.000 2.444 33 V HA 0.468 4.588 4.120 0.001 0.000 0.294 33 V C -0.242 175.890 176.094 0.063 0.000 1.022 33 V CA -0.592 61.746 62.300 0.063 0.000 0.850 33 V CB 1.357 33.221 31.823 0.069 0.000 0.992 33 V HN 0.597 nan 8.190 nan 0.000 0.426 34 I N 4.882 125.488 120.570 0.060 0.000 2.377 34 I HA 0.505 4.676 4.170 0.001 0.000 0.293 34 I C -0.386 175.762 176.117 0.052 0.000 0.987 34 I CA -0.709 60.615 61.300 0.041 0.000 1.185 34 I CB 1.982 39.991 38.000 0.014 0.000 1.341 34 I HN 0.261 nan 8.210 nan 0.000 0.455 35 V N 6.844 126.782 119.914 0.041 0.000 2.417 35 V HA 0.386 4.506 4.120 0.001 0.000 0.291 35 V C -0.498 175.521 176.094 -0.126 0.000 1.024 35 V CA -0.661 61.668 62.300 0.049 0.000 0.861 35 V CB 1.835 33.773 31.823 0.191 0.000 0.985 35 V HN 0.424 nan 8.190 nan 0.000 0.436 36 L N 5.302 126.477 121.223 -0.080 0.000 2.298 36 L HA 0.723 5.063 4.340 0.001 0.000 0.284 36 L C -0.780 176.050 176.870 -0.068 0.000 1.013 36 L CA 0.526 55.282 54.840 -0.140 0.000 0.824 36 L CB 1.212 43.231 42.059 -0.066 0.000 1.221 36 L HN 0.716 nan 8.230 nan 0.000 0.418 37 D N 1.799 122.130 120.400 -0.115 0.000 2.947 37 D HA 0.205 4.845 4.640 0.001 0.000 0.224 37 D C 0.122 176.501 176.300 0.132 0.000 1.230 37 D CA 0.042 54.077 54.000 0.058 0.000 0.871 37 D CB 2.403 43.317 40.800 0.190 0.000 1.671 37 D HN 0.566 nan 8.370 nan 0.000 0.507 38 S N 2.565 118.349 115.700 0.140 0.000 2.593 38 S HA 0.106 4.577 4.470 0.001 0.000 0.217 38 S C 1.221 175.975 174.600 0.256 0.000 0.966 38 S CA -0.199 58.128 58.200 0.212 0.000 0.914 38 S CB -0.498 62.767 63.200 0.108 0.000 0.776 38 S HN 0.619 nan 8.310 nan 0.000 0.523 39 L N 2.071 123.383 121.223 0.147 0.000 3.746 39 L HA -0.179 4.162 4.340 0.001 0.000 0.542 39 L C 0.875 177.779 176.870 0.055 0.000 1.268 39 L CA 0.205 55.081 54.840 0.059 0.000 0.818 39 L CB -2.816 39.195 42.059 -0.081 0.000 1.472 39 L HN 0.665 nan 8.230 nan 0.000 0.843 40 T N -2.857 111.701 114.554 0.006 0.000 2.753 40 T HA 0.196 4.547 4.350 0.001 0.000 0.309 40 T C 1.304 175.972 174.700 -0.053 0.000 1.043 40 T CA 0.392 62.492 62.100 -0.001 0.000 0.964 40 T CB 0.257 69.085 68.868 -0.065 0.000 1.206 40 T HN 0.406 nan 8.240 nan 0.000 0.528 41 Y N -0.450 119.859 120.300 0.015 0.000 2.298 41 Y HA 0.076 4.627 4.550 0.001 0.000 0.287 41 Y C 2.364 178.269 175.900 0.008 0.000 1.164 41 Y CA 0.761 58.869 58.100 0.013 0.000 1.229 41 Y CB -1.153 37.300 38.460 -0.011 0.000 0.977 41 Y HN 0.588 nan 8.280 nan 0.000 0.538 42 A N 1.071 123.241 122.820 -1.084 0.000 2.132 42 A HA 0.358 4.679 4.320 0.001 0.000 0.213 42 A C 1.605 179.073 177.584 -0.193 0.000 1.154 42 A CA 0.374 51.973 52.037 -0.730 0.000 0.753 42 A CB -0.913 17.520 19.000 -0.945 0.000 0.826 42 A HN 0.528 nan 8.150 nan 0.000 0.469 43 G N -0.108 108.612 108.800 -0.133 0.000 2.395 43 G HA2 0.443 4.404 3.960 0.001 0.000 0.283 43 G HA3 0.443 4.404 3.960 0.001 0.000 0.283 43 G C -0.778 174.138 174.900 0.027 0.000 1.178 43 G CA -0.380 44.718 45.100 -0.004 0.000 0.837 43 G HN 0.160 nan 8.290 nan 0.000 0.518 44 N N 0.747 119.488 118.700 0.068 0.000 2.478 44 N HA 0.147 4.888 4.740 0.001 0.000 0.291 44 N C 1.113 176.633 175.510 0.017 0.000 1.090 44 N CA -0.692 52.395 53.050 0.062 0.000 0.911 44 N CB 1.969 40.564 38.487 0.179 0.000 1.546 44 N HN 0.462 nan 8.380 nan 0.000 0.500 45 R N 1.660 122.108 120.500 -0.086 0.000 2.159 45 R HA -0.069 4.271 4.340 0.001 0.000 0.237 45 R C 1.600 177.851 176.300 -0.082 0.000 1.131 45 R CA 1.711 57.688 56.100 -0.205 0.000 0.982 45 R CB -0.035 30.101 30.300 -0.273 0.000 0.868 45 R HN 0.600 nan 8.270 nan 0.000 0.453 46 A N 1.448 124.304 122.820 0.061 0.000 2.070 46 A HA -0.142 4.178 4.320 0.001 0.000 0.220 46 A C 1.414 179.113 177.584 0.191 0.000 1.159 46 A CA 1.214 53.358 52.037 0.178 0.000 0.656 46 A CB -0.307 18.897 19.000 0.340 0.000 0.800 46 A HN 0.254 nan 8.150 nan 0.000 0.453 47 N N -0.096 118.681 118.700 0.129 0.000 2.381 47 N HA -0.038 4.702 4.740 0.001 0.000 0.182 47 N C 1.037 176.355 175.510 -0.320 0.000 1.025 47 N CA 0.944 53.856 53.050 -0.231 0.000 0.888 47 N CB -0.263 38.150 38.487 -0.124 0.000 0.965 47 N HN 0.530 nan 8.380 nan 0.000 0.438 48 L N -0.525 120.599 121.223 -0.165 0.000 2.728 48 L HA 0.350 4.690 4.340 0.001 0.000 0.238 48 L C 1.803 178.608 176.870 -0.108 0.000 1.143 48 L CA -0.174 54.575 54.840 -0.152 0.000 0.937 48 L CB 0.057 42.033 42.059 -0.138 0.000 1.225 48 L HN -0.011 nan 8.230 nan 0.000 0.507 49 A N 1.287 124.067 122.820 -0.066 0.000 1.940 49 A HA -0.091 4.229 4.320 0.001 0.000 0.219 49 A C -0.296 177.276 177.584 -0.020 0.000 1.176 49 A CA 1.436 53.457 52.037 -0.026 0.000 0.631 49 A CB -1.418 17.597 19.000 0.025 0.000 0.814 49 A HN 0.252 nan 8.150 nan 0.000 0.446 50 P HA -0.062 nan 4.420 nan 0.000 0.228 50 P C 0.921 178.196 177.300 -0.043 0.000 1.151 50 P CA 1.639 64.727 63.100 -0.019 0.000 0.770 50 P CB -0.039 31.649 31.700 -0.020 0.000 0.786 51 V N -4.893 114.987 119.914 -0.057 0.000 3.330 51 V HA 0.165 4.286 4.120 0.001 0.000 0.309 51 V C 1.143 177.215 176.094 -0.038 0.000 1.481 51 V CA 0.135 62.403 62.300 -0.053 0.000 1.068 51 V CB -0.356 31.425 31.823 -0.070 0.000 0.935 51 V HN -0.022 nan 8.190 nan 0.000 0.453 52 D N 2.488 122.865 120.400 -0.038 0.000 2.309 52 D HA -0.041 4.599 4.640 0.001 0.000 0.212 52 D C 1.725 178.017 176.300 -0.014 0.000 0.968 52 D CA 1.590 55.572 54.000 -0.029 0.000 0.882 52 D CB -0.058 40.715 40.800 -0.045 0.000 0.918 52 D HN 0.588 nan 8.370 nan 0.000 0.503 53 A N -0.002 122.809 122.820 -0.016 0.000 2.167 53 A HA -0.057 4.264 4.320 0.001 0.000 0.214 53 A C 1.048 178.626 177.584 -0.008 0.000 1.151 53 A CA 0.148 52.178 52.037 -0.010 0.000 0.735 53 A CB -0.304 18.688 19.000 -0.013 0.000 0.802 53 A HN 0.089 nan 8.150 nan 0.000 0.467 54 D N 0.604 120.997 120.400 -0.011 0.000 2.371 54 D HA 0.125 4.766 4.640 0.001 0.000 0.256 54 D C -1.414 174.887 176.300 0.002 0.000 1.193 54 D CA -1.565 52.429 54.000 -0.010 0.000 0.881 54 D CB 1.251 42.040 40.800 -0.018 0.000 1.143 54 D HN 0.107 nan 8.370 nan 0.000 0.473 55 P HA -0.076 nan 4.420 nan 0.000 0.222 55 P C 0.924 178.231 177.300 0.012 0.000 1.147 55 P CA 0.737 63.842 63.100 0.007 0.000 0.790 55 P CB 0.336 32.038 31.700 0.003 0.000 0.780 56 R N -1.101 119.404 120.500 0.008 0.000 2.275 56 R HA 0.113 4.454 4.340 0.001 0.000 0.199 56 R C 0.684 176.998 176.300 0.024 0.000 0.989 56 R CA -0.159 55.948 56.100 0.013 0.000 1.016 56 R CB -0.331 29.972 30.300 0.005 0.000 0.918 56 R HN 0.178 nan 8.270 nan 0.000 0.473 57 L N 1.301 122.542 121.223 0.029 0.000 2.275 57 L HA 0.266 4.607 4.340 0.001 0.000 0.288 57 L C -0.389 176.523 176.870 0.070 0.000 1.046 57 L CA -0.319 54.551 54.840 0.050 0.000 0.805 57 L CB 1.050 43.136 42.059 0.046 0.000 1.193 57 L HN -0.128 nan 8.230 nan 0.000 0.426 58 R N 5.090 125.639 120.500 0.083 0.000 2.439 58 R HA 0.359 4.700 4.340 0.001 0.000 0.310 58 R C -1.892 174.485 176.300 0.128 0.000 0.955 58 R CA -0.636 55.518 56.100 0.091 0.000 0.853 58 R CB 0.969 31.298 30.300 0.049 0.000 1.171 58 R HN 0.637 nan 8.270 nan 0.000 0.449 59 F N 5.445 125.410 119.950 0.025 0.000 2.405 59 F HA 0.410 4.938 4.527 0.001 0.000 0.355 59 F C -1.124 174.704 175.800 0.048 0.000 1.121 59 F CA -0.471 57.548 58.000 0.032 0.000 1.112 59 F CB 1.331 40.344 39.000 0.022 0.000 1.126 59 F HN 0.165 nan 8.300 nan 0.000 0.481 60 V N 6.650 126.045 119.914 -0.866 0.000 2.378 60 V HA 0.154 4.275 4.120 0.001 0.000 0.288 60 V C -0.361 175.278 176.094 -0.758 0.000 1.016 60 V CA -0.744 61.221 62.300 -0.559 0.000 0.840 60 V CB 1.181 32.834 31.823 -0.283 0.000 0.994 60 V HN 0.770 nan 8.190 nan 0.000 0.431 61 H N 4.261 123.038 119.070 -0.489 0.000 2.911 61 H HA 0.630 5.186 4.556 0.001 0.000 0.273 61 H C 0.240 175.497 175.328 -0.119 0.000 1.157 61 H CA 0.233 56.161 56.048 -0.200 0.000 1.402 61 H CB 0.564 30.396 29.762 0.116 0.000 1.463 61 H HN 0.855 nan 8.280 nan 0.000 0.475 62 G N 3.823 112.612 108.800 -0.018 0.000 2.495 62 G HA2 0.053 4.013 3.960 0.001 0.000 0.294 62 G HA3 0.053 4.013 3.960 0.001 0.000 0.294 62 G C -1.906 172.976 174.900 -0.030 0.000 1.397 62 G CA -0.728 44.319 45.100 -0.088 0.000 0.790 62 G HN 0.545 nan 8.290 nan 0.000 0.486 63 D N -0.255 120.121 120.400 -0.040 0.000 2.248 63 D HA 0.330 4.971 4.640 0.001 0.000 0.246 63 D C 1.852 178.140 176.300 -0.021 0.000 1.027 63 D CA -0.664 53.327 54.000 -0.015 0.000 0.853 63 D CB 1.958 42.748 40.800 -0.017 0.000 1.243 63 D HN 0.412 nan 8.370 nan 0.000 0.462 64 I N 0.434 121.001 120.570 -0.005 0.000 2.756 64 I HA -0.060 4.110 4.170 0.001 0.000 0.262 64 I C 1.582 177.676 176.117 -0.038 0.000 1.225 64 I CA 0.529 61.814 61.300 -0.026 0.000 1.472 64 I CB -0.028 37.970 38.000 -0.004 0.000 1.094 64 I HN 0.078 nan 8.210 nan 0.000 0.454 65 R N 0.931 121.418 120.500 -0.022 0.000 2.299 65 R HA 0.027 4.368 4.340 0.001 0.000 0.197 65 R C 0.277 176.560 176.300 -0.030 0.000 0.971 65 R CA 0.196 56.282 56.100 -0.023 0.000 1.030 65 R CB -0.199 30.096 30.300 -0.009 0.000 0.932 65 R HN 0.319 nan 8.270 nan 0.000 0.477 66 D N 0.532 120.911 120.400 -0.036 0.000 2.453 66 D HA 0.122 4.763 4.640 0.001 0.000 0.223 66 D C 0.763 177.037 176.300 -0.044 0.000 1.183 66 D CA -0.163 53.814 54.000 -0.038 0.000 0.933 66 D CB 1.064 41.838 40.800 -0.043 0.000 1.038 66 D HN 0.112 nan 8.370 nan 0.000 0.513 67 A N 3.207 126.002 122.820 -0.041 0.000 1.972 67 A HA -0.042 4.279 4.320 0.001 0.000 0.219 67 A C 2.057 179.616 177.584 -0.042 0.000 1.169 67 A CA 1.632 53.642 52.037 -0.045 0.000 0.635 67 A CB -0.592 18.383 19.000 -0.040 0.000 0.810 67 A HN 0.577 nan 8.150 nan 0.000 0.446 68 G N 0.137 108.915 108.800 -0.036 0.000 2.480 68 G HA2 -0.197 3.763 3.960 0.001 0.000 0.216 68 G HA3 -0.197 3.763 3.960 0.001 0.000 0.216 68 G C 1.490 176.368 174.900 -0.037 0.000 1.200 68 G CA 1.262 46.342 45.100 -0.033 0.000 0.782 68 G HN 0.534 nan 8.290 nan 0.000 0.554 69 L N 0.571 121.769 121.223 -0.041 0.000 2.012 69 L HA 0.023 4.364 4.340 0.001 0.000 0.210 69 L C 2.757 179.598 176.870 -0.048 0.000 1.073 69 L CA 1.529 56.342 54.840 -0.046 0.000 0.748 69 L CB -0.586 41.441 42.059 -0.054 0.000 0.891 69 L HN 0.241 nan 8.230 nan 0.000 0.431 70 L N -0.652 120.540 121.223 -0.052 0.000 2.083 70 L HA -0.178 4.162 4.340 0.001 0.000 0.209 70 L C 2.672 179.512 176.870 -0.050 0.000 1.083 70 L CA 1.144 55.950 54.840 -0.057 0.000 0.752 70 L CB -0.912 41.105 42.059 -0.070 0.000 0.899 70 L HN 0.404 nan 8.230 nan 0.000 0.433 71 A N 0.022 122.814 122.820 -0.046 0.000 1.978 71 A HA -0.258 4.062 4.320 0.001 0.000 0.220 71 A C 2.449 180.013 177.584 -0.034 0.000 1.170 71 A CA 2.032 54.044 52.037 -0.040 0.000 0.636 71 A CB -0.533 18.445 19.000 -0.036 0.000 0.810 71 A HN 0.427 nan 8.150 nan 0.000 0.448 72 R N -0.880 119.600 120.500 -0.032 0.000 2.075 72 R HA -0.031 4.309 4.340 0.001 0.000 0.220 72 R C 1.649 177.933 176.300 -0.027 0.000 1.118 72 R CA 0.967 57.051 56.100 -0.027 0.000 0.986 72 R CB -0.191 30.094 30.300 -0.025 0.000 0.884 72 R HN 0.359 nan 8.270 nan 0.000 0.439 73 E N 1.058 121.238 120.200 -0.033 0.000 2.204 73 E HA -0.147 4.203 4.350 0.001 0.000 0.195 73 E C 1.843 178.426 176.600 -0.028 0.000 0.990 73 E CA 0.798 57.179 56.400 -0.032 0.000 0.821 73 E CB 0.014 29.689 29.700 -0.043 0.000 0.750 73 E HN 0.439 nan 8.360 nan 0.000 0.477 74 L N 0.580 121.784 121.223 -0.032 0.000 2.599 74 L HA 0.034 4.375 4.340 0.001 0.000 0.230 74 L C 0.703 177.560 176.870 -0.021 0.000 1.141 74 L CA 0.002 54.824 54.840 -0.029 0.000 0.877 74 L CB -0.014 42.021 42.059 -0.041 0.000 1.009 74 L HN -0.190 nan 8.230 nan 0.000 0.447 75 R N 0.474 120.963 120.500 -0.018 0.000 2.458 75 R HA 0.177 4.518 4.340 0.001 0.000 0.303 75 R C 1.249 177.544 176.300 -0.008 0.000 1.013 75 R CA 0.740 56.832 56.100 -0.013 0.000 1.026 75 R CB 0.095 30.387 30.300 -0.012 0.000 0.948 75 R HN 0.288 nan 8.270 nan 0.000 0.417 76 G N 1.731 110.528 108.800 -0.005 0.000 2.179 76 G HA2 -0.283 3.678 3.960 0.001 0.000 0.260 76 G HA3 -0.283 3.678 3.960 0.001 0.000 0.260 76 G C 0.284 175.186 174.900 0.002 0.000 0.977 76 G CA 0.004 45.104 45.100 -0.001 0.000 0.641 76 G HN 0.464 nan 8.290 nan 0.000 0.533 77 V N 1.801 121.714 119.914 -0.001 0.000 2.521 77 V HA 0.208 4.329 4.120 0.001 0.000 0.286 77 V C 1.231 177.328 176.094 0.005 0.000 1.034 77 V CA 0.713 63.014 62.300 0.003 0.000 1.045 77 V CB 1.336 33.158 31.823 -0.002 0.000 0.974 77 V HN 0.322 nan 8.190 nan 0.000 0.480 78 D N 3.204 123.611 120.400 0.012 0.000 2.240 78 D HA 0.246 4.886 4.640 0.001 0.000 0.206 78 D C 0.573 176.882 176.300 0.014 0.000 0.963 78 D CA 1.048 55.056 54.000 0.014 0.000 0.863 78 D CB 0.707 41.519 40.800 0.019 0.000 0.973 78 D HN 0.643 nan 8.370 nan 0.000 0.501 79 A N 0.140 122.971 122.820 0.017 0.000 2.594 79 A HA 0.660 4.981 4.320 0.001 0.000 0.295 79 A C -1.351 176.240 177.584 0.013 0.000 1.071 79 A CA -0.588 51.457 52.037 0.014 0.000 0.685 79 A CB 1.428 20.444 19.000 0.026 0.000 1.285 79 A HN 0.001 nan 8.150 nan 0.000 0.405 80 I N 1.014 121.579 120.570 -0.008 0.000 2.509 80 I HA 0.522 4.693 4.170 0.001 0.000 0.293 80 I C -0.933 175.153 176.117 -0.052 0.000 1.020 80 I CA -1.069 60.221 61.300 -0.017 0.000 1.088 80 I CB 2.295 40.269 38.000 -0.045 0.000 1.267 80 I HN 0.321 nan 8.210 nan 0.000 0.430 81 V N 4.454 124.324 119.914 -0.073 0.000 2.378 81 V HA 0.232 4.352 4.120 0.001 0.000 0.288 81 V C -0.678 175.272 176.094 -0.240 0.000 1.016 81 V CA -0.629 61.509 62.300 -0.270 0.000 0.840 81 V CB 1.162 32.720 31.823 -0.441 0.000 0.994 81 V HN 0.591 nan 8.190 nan 0.000 0.431 82 H N 4.626 123.431 119.070 -0.441 0.000 2.724 82 H HA 0.456 5.012 4.556 0.001 0.000 0.278 82 H C -0.234 174.828 175.328 -0.444 0.000 1.159 82 H CA -1.105 54.759 56.048 -0.308 0.000 1.254 82 H CB 0.497 30.166 29.762 -0.154 0.000 1.412 82 H HN 0.511 nan 8.280 nan 0.000 0.488 83 F N 2.407 122.204 119.950 -0.256 0.000 2.717 83 F HA 0.353 4.881 4.527 0.001 0.000 0.295 83 F C 1.649 177.282 175.800 -0.279 0.000 1.117 83 F CA 0.318 58.137 58.000 -0.302 0.000 1.361 83 F CB -0.002 38.893 39.000 -0.176 0.000 1.112 83 F HN 0.563 nan 8.300 nan 0.000 0.594 84 A N 1.472 124.284 122.820 -0.014 0.000 2.548 84 A HA 0.507 4.828 4.320 0.001 0.000 0.247 84 A C 0.325 177.887 177.584 -0.037 0.000 1.067 84 A CA 0.737 52.800 52.037 0.043 0.000 0.757 84 A CB -0.673 18.426 19.000 0.166 0.000 0.996 84 A HN 0.435 nan 8.150 nan 0.000 0.504 85 A N 2.506 125.323 122.820 -0.004 0.000 2.549 85 A HA 0.576 4.897 4.320 0.001 0.000 0.291 85 A C -0.889 176.674 177.584 -0.036 0.000 1.034 85 A CA -0.748 51.287 52.037 -0.004 0.000 0.655 85 A CB 0.528 19.544 19.000 0.027 0.000 1.299 85 A HN 0.690 nan 8.150 nan 0.000 0.427 86 E N 1.228 121.347 120.200 -0.134 0.000 2.223 86 E HA 0.353 4.703 4.350 0.001 0.000 0.282 86 E C 0.693 177.276 176.600 -0.028 0.000 1.046 86 E CA 0.660 56.847 56.400 -0.354 0.000 0.857 86 E CB 1.267 30.254 29.700 -1.188 0.000 1.055 86 E HN 0.766 nan 8.360 nan 0.000 0.409 87 S N 2.015 117.761 115.700 0.076 0.000 2.603 87 S HA 0.042 4.512 4.470 0.001 0.000 0.232 87 S C 0.341 174.831 174.600 -0.184 0.000 1.016 87 S CA -0.290 57.915 58.200 0.008 0.000 0.976 87 S CB 0.146 63.399 63.200 0.088 0.000 0.921 87 S HN 0.540 nan 8.310 nan 0.000 0.516 88 H N 1.109 120.199 119.070 0.034 0.000 2.519 88 H HA 0.426 4.983 4.556 0.001 0.000 0.316 88 H C 0.954 176.247 175.328 -0.059 0.000 1.065 88 H CA -0.511 55.525 56.048 -0.020 0.000 1.264 88 H CB 1.784 31.611 29.762 0.109 0.000 1.413 88 H HN 0.017 nan 8.280 nan 0.000 0.465 89 V N 4.571 124.180 119.914 -0.507 0.000 2.282 89 V HA -0.304 3.816 4.120 0.001 0.000 0.249 89 V C 1.747 177.599 176.094 -0.403 0.000 1.057 89 V CA 2.033 64.110 62.300 -0.372 0.000 1.032 89 V CB -0.231 31.485 31.823 -0.179 0.000 0.645 89 V HN 0.819 nan 8.190 nan 0.000 0.447 90 D N -0.303 119.739 120.400 -0.596 0.000 2.149 90 D HA -0.165 4.476 4.640 0.001 0.000 0.198 90 D C 2.405 178.619 176.300 -0.143 0.000 0.990 90 D CA 1.273 55.092 54.000 -0.302 0.000 0.839 90 D CB -0.239 40.464 40.800 -0.162 0.000 0.948 90 D HN 0.424 nan 8.370 nan 0.000 0.460 91 R N 0.600 121.075 120.500 -0.041 0.000 2.096 91 R HA -0.086 4.254 4.340 0.001 0.000 0.235 91 R C 2.525 178.818 176.300 -0.013 0.000 1.127 91 R CA 1.388 57.554 56.100 0.110 0.000 0.968 91 R CB -0.219 30.286 30.300 0.342 0.000 0.861 91 R HN 0.177 nan 8.270 nan 0.000 0.440 92 S N 0.610 116.046 115.700 -0.440 0.000 2.402 92 S HA -0.095 4.376 4.470 0.001 0.000 0.229 92 S C 1.963 176.332 174.600 -0.384 0.000 1.021 92 S CA 0.917 58.543 58.200 -0.956 0.000 0.974 92 S CB -0.260 62.023 63.200 -1.529 0.000 0.800 92 S HN 0.238 nan 8.310 nan 0.000 0.484 93 I N 1.759 122.179 120.570 -0.250 0.000 2.353 93 I HA -0.002 4.169 4.170 0.001 0.000 0.248 93 I C 2.979 179.041 176.117 -0.091 0.000 1.119 93 I CA 0.967 62.177 61.300 -0.150 0.000 1.417 93 I CB -0.472 37.447 38.000 -0.135 0.000 1.078 93 I HN 0.445 nan 8.210 nan 0.000 0.421 94 A N 0.311 123.090 122.820 -0.068 0.000 1.968 94 A HA 0.164 4.484 4.320 0.001 0.000 0.217 94 A C 1.511 179.099 177.584 0.006 0.000 1.169 94 A CA 1.439 53.462 52.037 -0.023 0.000 0.638 94 A CB -0.447 18.550 19.000 -0.005 0.000 0.812 94 A HN 0.425 nan 8.150 nan 0.000 0.446 95 G N -1.874 106.944 108.800 0.029 0.000 3.317 95 G HA2 0.495 4.456 3.960 0.001 0.000 0.308 95 G HA3 0.495 4.456 3.960 0.001 0.000 0.308 95 G C 0.469 175.455 174.900 0.142 0.000 1.535 95 G CA 0.514 45.663 45.100 0.082 0.000 0.788 95 G HN 0.534 nan 8.290 nan 0.000 0.478 96 A N 1.366 124.229 122.820 0.070 0.000 1.969 96 A HA 0.030 4.351 4.320 0.001 0.000 0.218 96 A C 2.729 180.446 177.584 0.222 0.000 1.169 96 A CA 2.391 54.480 52.037 0.087 0.000 0.635 96 A CB -0.340 18.664 19.000 0.006 0.000 0.810 96 A HN 1.421 nan 8.150 nan 0.000 0.445 97 S N -0.232 115.568 115.700 0.166 0.000 2.374 97 S HA -0.184 4.287 4.470 0.001 0.000 0.227 97 S C 1.801 176.509 174.600 0.180 0.000 1.037 97 S CA 1.505 59.795 58.200 0.149 0.000 1.024 97 S CB -1.203 62.054 63.200 0.096 0.000 0.861 97 S HN 0.579 nan 8.310 nan 0.000 0.456 98 V N 0.686 120.721 119.914 0.201 0.000 2.568 98 V HA -0.095 4.025 4.120 0.001 0.000 0.253 98 V C 1.940 178.076 176.094 0.070 0.000 1.072 98 V CA 1.810 64.179 62.300 0.114 0.000 1.084 98 V CB -0.907 30.954 31.823 0.063 0.000 0.676 98 V HN 0.597 nan 8.190 nan 0.000 0.469 99 F N 0.114 120.119 119.950 0.091 0.000 2.146 99 F HA -0.133 4.394 4.527 0.001 0.000 0.298 99 F C 2.559 178.405 175.800 0.077 0.000 1.096 99 F CA 1.966 60.031 58.000 0.108 0.000 1.275 99 F CB -0.894 38.186 39.000 0.133 0.000 1.008 99 F HN 0.086 nan 8.300 nan 0.000 0.480 100 T N -0.576 114.116 114.554 0.230 0.000 2.746 100 T HA -0.151 4.200 4.350 0.001 0.000 0.267 100 T C 1.841 176.596 174.700 0.091 0.000 1.039 100 T CA 1.274 63.453 62.100 0.131 0.000 1.142 100 T CB -0.203 68.725 68.868 0.099 0.000 0.866 100 T HN 0.148 nan 8.240 nan 0.000 0.444 101 E N 0.899 121.149 120.200 0.083 0.000 2.023 101 E HA -0.110 4.240 4.350 0.001 0.000 0.196 101 E C 2.497 179.120 176.600 0.040 0.000 1.003 101 E CA 1.464 57.896 56.400 0.053 0.000 0.809 101 E CB -0.616 29.112 29.700 0.047 0.000 0.755 101 E HN 0.403 nan 8.360 nan 0.000 0.449 102 T N 1.798 116.367 114.554 0.025 0.000 2.851 102 T HA -0.044 4.306 4.350 0.001 0.000 0.262 102 T C 1.592 176.326 174.700 0.057 0.000 1.043 102 T CA 0.990 63.103 62.100 0.021 0.000 1.140 102 T CB -0.081 68.769 68.868 -0.029 0.000 0.872 102 T HN 0.058 nan 8.240 nan 0.000 0.446 103 N N 0.842 119.582 118.700 0.065 0.000 2.135 103 N HA -0.008 4.732 4.740 0.001 0.000 0.186 103 N C 1.921 177.491 175.510 0.100 0.000 1.027 103 N CA 0.819 53.927 53.050 0.098 0.000 0.849 103 N CB -0.583 37.971 38.487 0.110 0.000 1.002 103 N HN 0.225 nan 8.380 nan 0.000 0.425 104 V N 0.690 120.649 119.914 0.075 0.000 2.403 104 V HA -0.051 4.069 4.120 0.001 0.000 0.239 104 V C 2.362 178.477 176.094 0.035 0.000 1.041 104 V CA 1.024 63.355 62.300 0.051 0.000 1.051 104 V CB -0.671 31.179 31.823 0.044 0.000 0.704 104 V HN 0.140 nan 8.190 nan 0.000 0.472 105 Q N 1.361 121.182 119.800 0.035 0.000 2.124 105 Q HA -0.076 4.264 4.340 0.001 0.000 0.202 105 Q C 2.096 178.097 176.000 0.001 0.000 0.977 105 Q CA 2.220 58.034 55.803 0.019 0.000 0.850 105 Q CB -0.905 27.847 28.738 0.023 0.000 0.901 105 Q HN 0.558 nan 8.270 nan 0.000 0.429 106 G N -1.028 107.783 108.800 0.017 0.000 2.418 106 G HA2 -0.241 3.719 3.960 0.001 0.000 0.217 106 G HA3 -0.241 3.719 3.960 0.001 0.000 0.217 106 G C 1.440 176.319 174.900 -0.036 0.000 1.158 106 G CA 1.233 46.337 45.100 0.005 0.000 0.771 106 G HN 0.437 nan 8.290 nan 0.000 0.545 107 T N 0.398 114.961 114.554 0.015 0.000 2.746 107 T HA -0.138 4.213 4.350 0.001 0.000 0.267 107 T C 2.289 176.872 174.700 -0.195 0.000 1.039 107 T CA 1.444 63.510 62.100 -0.056 0.000 1.142 107 T CB -0.191 68.728 68.868 0.085 0.000 0.866 107 T HN 0.245 nan 8.240 nan 0.000 0.444 108 Q N 0.704 120.423 119.800 -0.135 0.000 2.050 108 Q HA -0.140 4.200 4.340 0.001 0.000 0.202 108 Q C 2.297 178.164 176.000 -0.222 0.000 0.980 108 Q CA 1.788 57.485 55.803 -0.177 0.000 0.840 108 Q CB -0.626 28.098 28.738 -0.023 0.000 0.898 108 Q HN 0.476 nan 8.270 nan 0.000 0.424 109 T N 2.176 116.646 114.554 -0.139 0.000 2.684 109 T HA -0.176 4.175 4.350 0.001 0.000 0.267 109 T C 1.897 176.485 174.700 -0.186 0.000 1.036 109 T CA 1.395 63.419 62.100 -0.127 0.000 1.148 109 T CB -0.425 68.394 68.868 -0.081 0.000 0.863 109 T HN 0.257 nan 8.240 nan 0.000 0.436 110 L N 0.915 122.002 121.223 -0.227 0.000 2.012 110 L HA -0.007 4.333 4.340 0.001 0.000 0.210 110 L C 2.168 178.856 176.870 -0.304 0.000 1.073 110 L CA 1.670 56.351 54.840 -0.265 0.000 0.748 110 L CB -0.627 41.201 42.059 -0.385 0.000 0.891 110 L HN 0.255 nan 8.230 nan 0.000 0.431 111 L N -1.083 119.883 121.223 -0.430 0.000 2.109 111 L HA -0.166 4.175 4.340 0.001 0.000 0.207 111 L C 2.612 179.185 176.870 -0.494 0.000 1.086 111 L CA 1.177 55.693 54.840 -0.540 0.000 0.760 111 L CB -0.633 40.872 42.059 -0.924 0.000 0.910 111 L HN 0.388 nan 8.230 nan 0.000 0.437 112 Q N 0.089 119.611 119.800 -0.463 0.000 2.084 112 Q HA -0.191 4.149 4.340 0.001 0.000 0.202 112 Q C 2.325 178.253 176.000 -0.120 0.000 0.978 112 Q CA 2.145 57.863 55.803 -0.140 0.000 0.844 112 Q CB -0.537 28.174 28.738 -0.045 0.000 0.898 112 Q HN 0.478 nan 8.270 nan 0.000 0.426 113 C N -0.032 119.185 119.300 -0.138 0.000 2.422 113 C HA 0.020 4.480 4.460 0.001 0.000 0.279 113 C C 2.704 177.637 174.990 -0.094 0.000 1.305 113 C CA 0.583 59.539 59.018 -0.103 0.000 1.757 113 C CB -1.527 26.153 27.740 -0.100 0.000 1.962 113 C HN 0.668 nan 8.230 nan 0.000 0.499 114 A N 0.242 122.993 122.820 -0.114 0.000 1.902 114 A HA -0.090 4.231 4.320 0.001 0.000 0.217 114 A C 2.297 179.853 177.584 -0.048 0.000 1.181 114 A CA 1.994 53.983 52.037 -0.081 0.000 0.623 114 A CB -0.690 18.252 19.000 -0.096 0.000 0.818 114 A HN 0.358 nan 8.150 nan 0.000 0.443 115 V N 0.762 120.649 119.914 -0.045 0.000 2.343 115 V HA -0.229 3.892 4.120 0.001 0.000 0.247 115 V C 2.030 178.092 176.094 -0.053 0.000 1.051 115 V CA 2.305 64.586 62.300 -0.032 0.000 1.036 115 V CB -0.757 31.021 31.823 -0.075 0.000 0.654 115 V HN 0.513 nan 8.190 nan 0.000 0.451 116 D N 0.431 120.790 120.400 -0.069 0.000 2.219 116 D HA -0.055 4.586 4.640 0.001 0.000 0.205 116 D C 1.832 178.108 176.300 -0.040 0.000 0.970 116 D CA 1.441 55.407 54.000 -0.058 0.000 0.851 116 D CB -0.098 40.666 40.800 -0.060 0.000 0.943 116 D HN 0.492 nan 8.370 nan 0.000 0.488 117 A N -0.311 122.487 122.820 -0.038 0.000 2.308 117 A HA 0.463 4.783 4.320 0.001 0.000 0.217 117 A C 1.630 179.203 177.584 -0.018 0.000 1.216 117 A CA 0.654 52.674 52.037 -0.028 0.000 0.864 117 A CB -0.112 18.869 19.000 -0.033 0.000 0.902 117 A HN 0.164 nan 8.150 nan 0.000 0.499 118 G N -0.377 108.414 108.800 -0.015 0.000 2.249 118 G HA2 -0.201 3.760 3.960 0.001 0.000 0.273 118 G HA3 -0.201 3.760 3.960 0.001 0.000 0.273 118 G C 0.209 175.109 174.900 0.001 0.000 1.036 118 G CA 0.258 45.356 45.100 -0.003 0.000 0.824 118 G HN 0.750 nan 8.290 nan 0.000 0.504 119 V N 0.207 120.118 119.914 -0.005 0.000 2.599 119 V HA 0.382 4.502 4.120 0.001 0.000 0.300 119 V C 2.089 178.189 176.094 0.009 0.000 1.034 119 V CA 1.079 63.377 62.300 -0.003 0.000 1.115 119 V CB 0.969 32.782 31.823 -0.017 0.000 0.934 119 V HN 0.559 nan 8.190 nan 0.000 0.485 120 G N 5.405 114.212 108.800 0.012 0.000 2.421 120 G HA2 -0.088 3.872 3.960 0.001 0.000 0.216 120 G HA3 -0.088 3.872 3.960 0.001 0.000 0.216 120 G C 0.597 175.511 174.900 0.022 0.000 1.171 120 G CA 0.827 45.938 45.100 0.019 0.000 0.775 120 G HN 0.795 nan 8.290 nan 0.000 0.543 121 R N -2.253 118.255 120.500 0.013 0.000 2.692 121 R HA 0.637 4.978 4.340 0.001 0.000 0.269 121 R C -2.303 173.994 176.300 -0.005 0.000 1.030 121 R CA -0.778 55.328 56.100 0.010 0.000 0.882 121 R CB 1.622 31.926 30.300 0.007 0.000 1.250 121 R HN -0.027 nan 8.270 nan 0.000 0.465 122 V N 1.245 121.153 119.914 -0.009 0.000 2.841 122 V HA 0.468 4.589 4.120 0.001 0.000 0.310 122 V C -0.826 175.250 176.094 -0.031 0.000 1.090 122 V CA -0.904 61.381 62.300 -0.026 0.000 0.930 122 V CB 2.322 34.131 31.823 -0.025 0.000 1.014 122 V HN 0.587 nan 8.190 nan 0.000 0.425 123 V N 2.797 122.667 119.914 -0.074 0.000 2.357 123 V HA 0.363 4.484 4.120 0.001 0.000 0.284 123 V C -0.556 175.473 176.094 -0.108 0.000 1.018 123 V CA -0.582 61.651 62.300 -0.112 0.000 0.841 123 V CB 1.224 32.915 31.823 -0.221 0.000 0.991 123 V HN 0.949 nan 8.190 nan 0.000 0.437 124 H N 4.493 123.488 119.070 -0.124 0.000 2.640 124 H HA 0.518 5.075 4.556 0.001 0.000 0.297 124 H C -0.640 174.581 175.328 -0.179 0.000 1.073 124 H CA -0.379 55.610 56.048 -0.097 0.000 1.305 124 H CB 1.299 31.046 29.762 -0.024 0.000 1.404 124 H HN 0.411 nan 8.280 nan 0.000 0.459 125 V N 5.595 125.087 119.914 -0.703 0.000 2.427 125 V HA 0.205 4.326 4.120 0.001 0.000 0.268 125 V C 0.569 176.344 176.094 -0.531 0.000 1.046 125 V CA 0.108 62.070 62.300 -0.563 0.000 0.970 125 V CB 0.402 31.829 31.823 -0.659 0.000 1.001 125 V HN 0.860 nan 8.190 nan 0.000 0.476 126 S N 3.596 119.111 115.700 -0.309 0.000 2.837 126 S HA 0.773 5.244 4.470 0.001 0.000 0.314 126 S C -0.269 174.240 174.600 -0.153 0.000 1.098 126 S CA -0.229 57.828 58.200 -0.239 0.000 0.903 126 S CB 2.268 65.359 63.200 -0.181 0.000 1.310 126 S HN 0.799 nan 8.310 nan 0.000 0.581 127 T N -0.161 114.271 114.554 -0.204 0.000 2.903 127 T HA 0.367 4.718 4.350 0.001 0.000 0.299 127 T C -0.058 174.431 174.700 -0.352 0.000 1.093 127 T CA -0.189 61.784 62.100 -0.212 0.000 1.002 127 T CB 1.159 69.951 68.868 -0.128 0.000 1.127 127 T HN 0.701 nan 8.240 nan 0.000 0.488 128 D N 1.742 121.951 120.400 -0.319 0.000 2.263 128 D HA -0.119 4.521 4.640 0.001 0.000 0.208 128 D C 1.187 177.127 176.300 -0.599 0.000 0.971 128 D CA 1.100 54.896 54.000 -0.341 0.000 0.867 128 D CB -0.124 40.606 40.800 -0.116 0.000 0.929 128 D HN 0.808 nan 8.370 nan 0.000 0.492 129 E N 0.480 120.307 120.200 -0.623 0.000 2.333 129 E HA -0.106 4.245 4.350 0.001 0.000 0.198 129 E C 2.294 178.600 176.600 -0.490 0.000 1.007 129 E CA 1.036 57.066 56.400 -0.617 0.000 0.845 129 E CB -0.154 29.373 29.700 -0.288 0.000 0.766 129 E HN 0.454 nan 8.360 nan 0.000 0.507 130 V N -1.217 118.318 119.914 -0.632 0.000 2.720 130 V HA -0.241 3.880 4.120 0.001 0.000 0.256 130 V C 1.510 177.222 176.094 -0.637 0.000 1.082 130 V CA 1.381 63.306 62.300 -0.625 0.000 1.101 130 V CB -0.917 30.487 31.823 -0.699 0.000 0.693 130 V HN 0.142 nan 8.190 nan 0.000 0.479 131 Y N 2.138 121.999 120.300 -0.731 0.000 2.511 131 Y HA 0.548 5.099 4.550 0.001 0.000 0.279 131 Y C 1.928 177.474 175.900 -0.591 0.000 1.157 131 Y CA 0.113 57.605 58.100 -1.012 0.000 1.300 131 Y CB -0.300 36.743 38.460 -2.361 0.000 1.052 131 Y HN 0.556 nan 8.280 nan 0.000 0.529 132 G N -0.122 108.603 108.800 -0.125 0.000 2.669 132 G HA2 -0.236 3.725 3.960 0.001 0.000 0.250 132 G HA3 -0.236 3.725 3.960 0.001 0.000 0.250 132 G C -0.175 175.070 174.900 0.576 0.000 1.247 132 G CA -0.052 45.168 45.100 0.200 0.000 0.958 132 G HN 0.417 nan 8.290 nan 0.000 0.559 133 S N -0.687 115.381 115.700 0.614 0.000 2.549 133 S HA 0.744 5.214 4.470 0.001 0.000 0.280 133 S C -1.145 173.692 174.600 0.395 0.000 1.109 133 S CA 0.185 58.703 58.200 0.530 0.000 0.905 133 S CB 1.473 64.814 63.200 0.235 0.000 1.081 133 S HN 1.504 nan 8.310 nan 0.000 0.477 134 I N 3.188 123.773 120.570 0.025 0.000 2.500 134 I HA 0.398 4.569 4.170 0.001 0.000 0.286 134 I C -0.121 175.875 176.117 -0.202 0.000 1.063 134 I CA -0.586 60.595 61.300 -0.198 0.000 1.062 134 I CB 1.543 39.082 38.000 -0.769 0.000 1.223 134 I HN 0.627 nan 8.210 nan 0.000 0.435 135 D N 3.701 124.034 120.400 -0.110 0.000 2.097 135 D HA -0.050 4.591 4.640 0.001 0.000 0.195 135 D C 0.375 176.606 176.300 -0.115 0.000 0.989 135 D CA 1.530 55.473 54.000 -0.095 0.000 0.827 135 D CB 0.265 41.033 40.800 -0.054 0.000 0.966 135 D HN 0.590 nan 8.370 nan 0.000 0.456 136 S N -1.539 114.085 115.700 -0.126 0.000 2.540 136 S HA 0.652 5.122 4.470 0.001 0.000 0.275 136 S C 0.235 174.745 174.600 -0.150 0.000 1.123 136 S CA -0.231 57.899 58.200 -0.118 0.000 0.907 136 S CB 2.686 65.841 63.200 -0.076 0.000 1.081 136 S HN 0.434 nan 8.310 nan 0.000 0.476 137 G N 1.570 110.283 108.800 -0.145 0.000 2.660 137 G HA2 0.156 4.117 3.960 0.001 0.000 0.215 137 G HA3 0.156 4.117 3.960 0.001 0.000 0.215 137 G C -0.560 174.196 174.900 -0.240 0.000 1.345 137 G CA -0.401 44.609 45.100 -0.150 0.000 0.877 137 G HN 1.535 nan 8.290 nan 0.000 0.549 138 S N -0.651 114.922 115.700 -0.211 0.000 2.548 138 S HA 0.699 5.169 4.470 0.001 0.000 0.286 138 S C -0.682 173.829 174.600 -0.149 0.000 1.098 138 S CA -0.603 57.461 58.200 -0.227 0.000 0.930 138 S CB 1.464 64.618 63.200 -0.077 0.000 1.070 138 S HN 0.612 nan 8.310 nan 0.000 0.480 139 W N 2.698 123.942 121.300 -0.094 0.000 2.251 139 W HA 0.429 5.089 4.660 0.001 0.000 0.329 139 W C 0.926 177.413 176.519 -0.053 0.000 1.234 139 W CA -0.652 56.574 57.345 -0.199 0.000 1.228 139 W CB 0.885 30.038 29.460 -0.512 0.000 1.135 139 W HN 0.751 nan 8.180 nan 0.000 0.576 140 T N -1.636 113.006 114.554 0.148 0.000 2.919 140 T HA 0.271 4.621 4.350 0.001 0.000 0.282 140 T C 0.603 175.242 174.700 -0.101 0.000 1.020 140 T CA -0.569 61.554 62.100 0.039 0.000 0.994 140 T CB 1.615 70.465 68.868 -0.030 0.000 1.180 140 T HN 0.226 nan 8.240 nan 0.000 0.566 141 E N 0.495 120.457 120.200 -0.396 0.000 2.401 141 E HA -0.025 4.325 4.350 0.001 0.000 0.199 141 E C 1.829 178.379 176.600 -0.084 0.000 1.023 141 E CA 1.191 57.394 56.400 -0.328 0.000 0.859 141 E CB -0.236 29.225 29.700 -0.397 0.000 0.780 141 E HN 0.721 nan 8.360 nan 0.000 0.523 142 S N -1.298 114.356 115.700 -0.077 0.000 2.556 142 S HA 0.200 4.671 4.470 0.001 0.000 0.216 142 S C 0.774 175.365 174.600 -0.014 0.000 0.970 142 S CA -0.586 57.595 58.200 -0.031 0.000 0.912 142 S CB 0.357 63.535 63.200 -0.036 0.000 0.790 142 S HN -0.094 nan 8.310 nan 0.000 0.504 143 S N 4.452 120.109 115.700 -0.072 0.000 2.573 143 S HA 0.326 4.796 4.470 0.001 0.000 0.277 143 S C -2.205 172.405 174.600 0.017 0.000 1.346 143 S CA -0.607 57.521 58.200 -0.119 0.000 1.034 143 S CB 0.171 63.128 63.200 -0.405 0.000 0.879 143 S HN 0.416 nan 8.310 nan 0.000 0.528 144 P HA 0.289 nan 4.420 nan 0.000 0.281 144 P C -0.998 176.354 177.300 0.086 0.000 1.249 144 P CA -0.578 62.559 63.100 0.062 0.000 0.810 144 P CB 0.384 32.107 31.700 0.038 0.000 1.008 145 L N 2.349 123.584 121.223 0.020 0.000 2.315 145 L HA 0.247 4.587 4.340 0.001 0.000 0.283 145 L C 0.898 177.735 176.870 -0.055 0.000 1.089 145 L CA 0.492 55.291 54.840 -0.069 0.000 0.833 145 L CB -0.155 41.841 42.059 -0.105 0.000 1.170 145 L HN 0.373 nan 8.230 nan 0.000 0.442 146 E N 4.363 124.520 120.200 -0.072 0.000 4.139 146 E HA 0.196 4.547 4.350 0.001 0.000 0.227 146 E C -2.484 174.093 176.600 -0.038 0.000 1.187 146 E CA -1.508 54.875 56.400 -0.027 0.000 1.324 146 E CB 1.023 30.739 29.700 0.027 0.000 1.207 146 E HN 0.382 nan 8.360 nan 0.000 0.422 147 P HA 0.041 nan 4.420 nan 0.000 0.268 147 P C -0.055 177.234 177.300 -0.018 0.000 1.205 147 P CA 0.032 63.083 63.100 -0.080 0.000 0.771 147 P CB 1.090 32.721 31.700 -0.116 0.000 0.858 148 N N -0.371 118.341 118.700 0.020 0.000 2.407 148 N HA 0.007 4.748 4.740 0.001 0.000 0.182 148 N C 0.685 176.212 175.510 0.027 0.000 1.079 148 N CA 0.408 53.484 53.050 0.043 0.000 0.882 148 N CB 0.102 38.643 38.487 0.090 0.000 1.106 148 N HN 0.500 nan 8.380 nan 0.000 0.461 149 S N 0.203 115.918 115.700 0.024 0.000 2.681 149 S HA 0.515 4.985 4.470 0.001 0.000 0.299 149 S C -2.120 172.456 174.600 -0.040 0.000 1.113 149 S CA -1.231 56.969 58.200 -0.001 0.000 1.013 149 S CB 2.537 65.756 63.200 0.033 0.000 1.076 149 S HN -0.245 nan 8.310 nan 0.000 0.534 150 P HA -0.070 nan 4.420 nan 0.000 0.218 150 P C 1.132 178.375 177.300 -0.094 0.000 1.149 150 P CA 0.854 63.892 63.100 -0.103 0.000 0.817 150 P CB -0.179 31.425 31.700 -0.160 0.000 0.785 151 Y N 1.148 121.278 120.300 -0.284 0.000 2.114 151 Y HA -0.176 4.375 4.550 0.001 0.000 0.284 151 Y C 2.336 178.239 175.900 0.005 0.000 1.143 151 Y CA 1.740 59.766 58.100 -0.123 0.000 1.135 151 Y CB -1.175 37.217 38.460 -0.114 0.000 0.980 151 Y HN -0.109 nan 8.280 nan 0.000 0.499 152 A N 0.815 123.493 122.820 -0.237 0.000 1.933 152 A HA -0.087 4.234 4.320 0.001 0.000 0.218 152 A C 2.421 179.844 177.584 -0.269 0.000 1.175 152 A CA 1.936 53.757 52.037 -0.359 0.000 0.628 152 A CB -1.513 17.391 19.000 -0.161 0.000 0.814 152 A HN 0.674 nan 8.150 nan 0.000 0.444 153 A N 0.230 122.959 122.820 -0.150 0.000 1.969 153 A HA -0.048 4.273 4.320 0.001 0.000 0.218 153 A C 2.482 180.016 177.584 -0.085 0.000 1.169 153 A CA 2.143 54.118 52.037 -0.103 0.000 0.635 153 A CB -0.804 18.163 19.000 -0.056 0.000 0.810 153 A HN 0.946 nan 8.150 nan 0.000 0.445 154 S N -0.468 115.195 115.700 -0.062 0.000 2.387 154 S HA -0.092 4.378 4.470 0.001 0.000 0.226 154 S C 1.860 176.429 174.600 -0.051 0.000 1.026 154 S CA 1.120 59.323 58.200 0.005 0.000 0.972 154 S CB -0.183 63.106 63.200 0.148 0.000 0.814 154 S HN 0.393 nan 8.310 nan 0.000 0.477 155 K N 2.063 122.349 120.400 -0.189 0.000 2.057 155 K HA 0.237 4.558 4.320 0.001 0.000 0.206 155 K C 2.508 179.023 176.600 -0.142 0.000 1.050 155 K CA 1.298 57.465 56.287 -0.201 0.000 0.935 155 K CB -1.154 31.092 32.500 -0.423 0.000 0.715 155 K HN 0.498 nan 8.250 nan 0.000 0.439 156 A N 1.068 123.776 122.820 -0.186 0.000 1.902 156 A HA -0.067 4.254 4.320 0.001 0.000 0.217 156 A C 2.479 180.007 177.584 -0.093 0.000 1.181 156 A CA 2.033 53.974 52.037 -0.161 0.000 0.623 156 A CB -1.108 17.785 19.000 -0.180 0.000 0.818 156 A HN 0.369 nan 8.150 nan 0.000 0.443 157 G N 0.075 108.835 108.800 -0.067 0.000 2.440 157 G HA2 -0.240 3.720 3.960 0.001 0.000 0.218 157 G HA3 -0.240 3.720 3.960 0.001 0.000 0.218 157 G C 1.980 176.861 174.900 -0.031 0.000 1.154 157 G CA 1.874 46.952 45.100 -0.036 0.000 0.767 157 G HN 0.888 nan 8.290 nan 0.000 0.552 158 S N 0.773 116.464 115.700 -0.015 0.000 2.402 158 S HA -0.087 4.384 4.470 0.001 0.000 0.229 158 S C 1.761 176.261 174.600 -0.166 0.000 1.021 158 S CA 1.620 59.806 58.200 -0.024 0.000 0.974 158 S CB -0.209 63.060 63.200 0.115 0.000 0.800 158 S HN 0.279 nan 8.310 nan 0.000 0.484 159 D N 1.886 122.237 120.400 -0.083 0.000 2.178 159 D HA 0.054 4.695 4.640 0.001 0.000 0.202 159 D C 1.935 178.168 176.300 -0.112 0.000 0.974 159 D CA 0.807 54.733 54.000 -0.123 0.000 0.841 159 D CB -0.354 40.421 40.800 -0.042 0.000 0.953 159 D HN 0.400 nan 8.370 nan 0.000 0.478 160 L N 0.176 121.355 121.223 -0.073 0.000 2.109 160 L HA -0.092 4.249 4.340 0.001 0.000 0.207 160 L C 2.442 179.304 176.870 -0.013 0.000 1.086 160 L CA 0.452 55.268 54.840 -0.039 0.000 0.760 160 L CB -0.298 41.742 42.059 -0.031 0.000 0.910 160 L HN -0.057 nan 8.230 nan 0.000 0.437 161 V N 0.344 120.247 119.914 -0.019 0.000 2.343 161 V HA -0.300 3.820 4.120 0.001 0.000 0.247 161 V C 2.801 178.942 176.094 0.079 0.000 1.051 161 V CA 1.848 64.181 62.300 0.054 0.000 1.036 161 V CB -0.799 31.030 31.823 0.011 0.000 0.654 161 V HN 0.477 nan 8.190 nan 0.000 0.451 162 A N 0.014 122.778 122.820 -0.093 0.000 1.883 162 A HA -0.288 4.033 4.320 0.001 0.000 0.217 162 A C 2.410 180.032 177.584 0.064 0.000 1.186 162 A CA 2.217 54.205 52.037 -0.082 0.000 0.624 162 A CB -0.622 18.204 19.000 -0.291 0.000 0.822 162 A HN 0.501 nan 8.150 nan 0.000 0.444 163 R N -0.356 120.164 120.500 0.033 0.000 2.083 163 R HA -0.145 4.196 4.340 0.001 0.000 0.237 163 R C 2.292 178.648 176.300 0.094 0.000 1.137 163 R CA 1.641 57.785 56.100 0.073 0.000 0.951 163 R CB -0.467 29.850 30.300 0.029 0.000 0.851 163 R HN 0.434 nan 8.270 nan 0.000 0.434 164 A N -0.113 122.747 122.820 0.067 0.000 1.933 164 A HA -0.181 4.139 4.320 0.001 0.000 0.218 164 A C 1.905 179.466 177.584 -0.038 0.000 1.175 164 A CA 1.216 53.249 52.037 -0.007 0.000 0.628 164 A CB -0.735 18.258 19.000 -0.013 0.000 0.814 164 A HN 0.502 nan 8.150 nan 0.000 0.444 165 Y N -0.909 119.429 120.300 0.063 0.000 2.293 165 Y HA -0.199 4.351 4.550 0.001 0.000 0.291 165 Y C 2.455 178.443 175.900 0.147 0.000 1.137 165 Y CA 1.628 59.833 58.100 0.175 0.000 1.202 165 Y CB -0.472 38.078 38.460 0.151 0.000 0.990 165 Y HN 0.628 nan 8.280 nan 0.000 0.537 166 H N 0.044 119.192 119.070 0.130 0.000 2.333 166 H HA -0.077 4.479 4.556 0.001 0.000 0.302 166 H C 1.977 177.301 175.328 -0.006 0.000 1.075 166 H CA 1.040 57.127 56.048 0.064 0.000 1.348 166 H CB 0.362 30.148 29.762 0.040 0.000 1.393 166 H HN 0.101 nan 8.280 nan 0.000 0.509 167 R N -0.088 120.274 120.500 -0.229 0.000 2.092 167 R HA -0.038 4.303 4.340 0.001 0.000 0.231 167 R C 2.212 178.321 176.300 -0.319 0.000 1.119 167 R CA 1.364 57.276 56.100 -0.314 0.000 0.970 167 R CB -0.731 29.468 30.300 -0.168 0.000 0.864 167 R HN 0.361 nan 8.270 nan 0.000 0.440 168 T N -0.148 114.174 114.554 -0.388 0.000 2.901 168 T HA -0.003 4.347 4.350 0.001 0.000 0.252 168 T C 1.093 175.431 174.700 -0.604 0.000 1.035 168 T CA 0.997 62.741 62.100 -0.593 0.000 1.142 168 T CB -0.087 68.208 68.868 -0.955 0.000 0.869 168 T HN 0.209 nan 8.240 nan 0.000 0.442 169 Y N 0.244 120.440 120.300 -0.173 0.000 2.449 169 Y HA 0.449 5.000 4.550 0.001 0.000 0.254 169 Y C 1.824 177.688 175.900 -0.060 0.000 1.140 169 Y CA -0.373 57.662 58.100 -0.109 0.000 1.272 169 Y CB 0.089 38.496 38.460 -0.089 0.000 1.114 169 Y HN 0.299 nan 8.280 nan 0.000 0.525 170 G N 0.838 109.647 108.800 0.016 0.000 2.136 170 G HA2 -0.305 3.656 3.960 0.001 0.000 0.242 170 G HA3 -0.305 3.656 3.960 0.001 0.000 0.242 170 G C -0.105 174.877 174.900 0.137 0.000 0.989 170 G CA 0.014 45.123 45.100 0.015 0.000 0.682 170 G HN 0.252 nan 8.290 nan 0.000 0.522 171 L N 1.447 122.796 121.223 0.209 0.000 2.462 171 L HA 0.472 4.813 4.340 0.001 0.000 0.272 171 L C 0.441 177.456 176.870 0.241 0.000 1.166 171 L CA -0.372 54.598 54.840 0.216 0.000 0.880 171 L CB 0.837 43.045 42.059 0.249 0.000 1.142 171 L HN 0.187 nan 8.230 nan 0.000 0.473 172 D N 4.825 125.317 120.400 0.153 0.000 2.416 172 D HA 0.088 4.729 4.640 0.001 0.000 0.240 172 D C -0.850 175.477 176.300 0.045 0.000 1.250 172 D CA 0.148 54.210 54.000 0.102 0.000 0.967 172 D CB 0.308 41.147 40.800 0.065 0.000 1.059 172 D HN 0.318 nan 8.370 nan 0.000 0.512 173 V N 4.840 124.766 119.914 0.020 0.000 2.495 173 V HA 0.591 4.711 4.120 0.001 0.000 0.298 173 V C -0.732 175.338 176.094 -0.040 0.000 1.031 173 V CA -0.747 61.555 62.300 0.003 0.000 0.871 173 V CB 1.435 33.277 31.823 0.031 0.000 0.988 173 V HN 0.395 nan 8.190 nan 0.000 0.432 174 R N 5.760 126.261 120.500 0.003 0.000 2.562 174 R HA 0.701 5.041 4.340 0.001 0.000 0.298 174 R C -1.077 175.268 176.300 0.076 0.000 0.961 174 R CA -0.468 55.661 56.100 0.049 0.000 0.881 174 R CB 2.240 32.584 30.300 0.073 0.000 1.159 174 R HN 0.695 nan 8.270 nan 0.000 0.450 175 I N 1.597 122.230 120.570 0.105 0.000 2.441 175 I HA 0.355 4.526 4.170 0.001 0.000 0.295 175 I C 0.101 176.292 176.117 0.124 0.000 0.994 175 I CA -0.522 60.847 61.300 0.115 0.000 1.144 175 I CB 2.204 40.267 38.000 0.104 0.000 1.314 175 I HN 0.672 nan 8.210 nan 0.000 0.445 176 T N 3.081 117.666 114.554 0.051 0.000 2.885 176 T HA 0.695 5.045 4.350 0.001 0.000 0.285 176 T C -0.389 174.333 174.700 0.036 0.000 1.019 176 T CA -1.008 61.137 62.100 0.075 0.000 1.010 176 T CB 1.764 70.645 68.868 0.022 0.000 1.022 176 T HN 0.525 nan 8.240 nan 0.000 0.466 177 R N 0.632 121.179 120.500 0.079 0.000 2.575 177 R HA 0.733 5.074 4.340 0.001 0.000 0.293 177 R C -1.213 175.037 176.300 -0.083 0.000 0.983 177 R CA -0.762 55.324 56.100 -0.023 0.000 0.887 177 R CB 2.004 32.279 30.300 -0.041 0.000 1.184 177 R HN 0.840 nan 8.270 nan 0.000 0.445 178 C N 2.163 121.356 119.300 -0.178 0.000 3.044 178 C HA 0.697 5.158 4.460 0.001 0.000 0.315 178 C C 0.750 175.613 174.990 -0.212 0.000 1.320 178 C CA -0.565 58.291 59.018 -0.269 0.000 1.582 178 C CB 0.887 28.211 27.740 -0.693 0.000 2.039 178 C HN 1.103 nan 8.230 nan 0.000 0.466 179 C N 2.174 121.373 119.300 -0.170 0.000 2.590 179 C HA 0.585 5.046 4.460 0.001 0.000 0.354 179 C C 0.284 175.191 174.990 -0.137 0.000 1.622 179 C CA -0.675 58.270 59.018 -0.121 0.000 2.050 179 C CB -0.937 26.753 27.740 -0.083 0.000 1.960 179 C HN 0.899 nan 8.230 nan 0.000 0.550 180 N N 1.707 120.277 118.700 -0.218 0.000 2.454 180 N HA 0.188 4.929 4.740 0.001 0.000 0.260 180 N C -0.366 175.184 175.510 0.067 0.000 1.218 180 N CA 0.588 53.499 53.050 -0.231 0.000 0.904 180 N CB -0.138 37.780 38.487 -0.948 0.000 1.065 180 N HN 0.608 nan 8.380 nan 0.000 0.462 181 N N 0.886 119.739 118.700 0.255 0.000 2.489 181 N HA 0.410 5.150 4.740 0.001 0.000 0.284 181 N C -1.110 174.792 175.510 0.653 0.000 1.158 181 N CA -0.540 52.739 53.050 0.381 0.000 0.965 181 N CB 1.250 39.921 38.487 0.305 0.000 1.195 181 N HN 0.546 nan 8.380 nan 0.000 0.506 182 Y N -1.862 118.708 120.300 0.450 0.000 2.625 182 Y HA 0.783 5.334 4.550 0.001 0.000 0.338 182 Y C -0.255 175.711 175.900 0.109 0.000 1.123 182 Y CA -0.770 57.512 58.100 0.304 0.000 1.046 182 Y CB 1.401 39.996 38.460 0.225 0.000 1.299 182 Y HN 0.707 nan 8.280 nan 0.000 0.464 183 G N 0.596 109.443 108.800 0.079 0.000 2.368 183 G HA2 0.308 4.269 3.960 0.001 0.000 0.302 183 G HA3 0.308 4.269 3.960 0.001 0.000 0.302 183 G C -3.538 171.309 174.900 -0.089 0.000 1.329 183 G CA -1.260 43.739 45.100 -0.169 0.000 0.935 183 G HN 0.523 nan 8.290 nan 0.000 0.590 184 P HA 0.395 nan 4.420 nan 0.000 0.266 184 P C -0.473 176.301 177.300 -0.876 0.000 1.195 184 P CA 0.942 63.264 63.100 -1.296 0.000 0.768 184 P CB -0.076 30.608 31.700 -1.692 0.000 0.838 185 Y N -2.038 117.303 120.300 -1.599 0.000 4.786 185 Y HA -0.236 4.315 4.550 0.001 0.000 0.243 185 Y C 0.748 176.488 175.900 -0.267 0.000 1.027 185 Y CA 0.460 57.948 58.100 -1.021 0.000 2.052 185 Y CB -2.349 35.795 38.460 -0.525 0.000 1.578 185 Y HN 0.407 nan 8.280 nan 0.000 0.655 186 Q N 1.464 121.055 119.800 -0.348 0.000 2.286 186 Q HA 0.127 4.468 4.340 0.001 0.000 0.257 186 Q C 0.506 176.630 176.000 0.206 0.000 0.941 186 Q CA -0.520 54.908 55.803 -0.626 0.000 0.912 186 Q CB 0.561 28.614 28.738 -1.142 0.000 1.192 186 Q HN 0.371 nan 8.270 nan 0.000 0.410 187 H N 5.598 124.771 119.070 0.172 0.000 2.897 187 H HA 0.024 4.580 4.556 0.001 0.000 0.347 187 H C -1.840 173.565 175.328 0.129 0.000 1.068 187 H CA -1.253 54.946 56.048 0.251 0.000 1.426 187 H CB 1.264 31.121 29.762 0.158 0.000 1.410 187 H HN 0.585 nan 8.280 nan 0.000 0.597 188 P HA -0.059 nan 4.420 nan 0.000 0.247 188 P C 0.590 177.898 177.300 0.013 0.000 1.225 188 P CA 0.652 63.703 63.100 -0.080 0.000 0.768 188 P CB -0.258 31.383 31.700 -0.099 0.000 1.020 189 E N -0.966 119.366 120.200 0.220 0.000 2.385 189 E HA 0.026 4.376 4.350 0.001 0.000 0.194 189 E C 0.400 176.931 176.600 -0.115 0.000 1.013 189 E CA -0.042 56.389 56.400 0.052 0.000 0.866 189 E CB -0.096 29.579 29.700 -0.042 0.000 0.832 189 E HN -0.006 nan 8.360 nan 0.000 0.500 190 K N 1.233 121.589 120.400 -0.073 0.000 2.237 190 K HA 0.077 4.397 4.320 0.001 0.000 0.270 190 K C 0.976 177.529 176.600 -0.077 0.000 1.015 190 K CA -0.359 55.906 56.287 -0.036 0.000 0.949 190 K CB 1.540 34.052 32.500 0.020 0.000 0.976 190 K HN 0.035 nan 8.250 nan 0.000 0.472 191 L N 3.235 124.411 121.223 -0.079 0.000 1.997 191 L HA -0.288 4.052 4.340 0.001 0.000 0.227 191 L C 1.984 178.592 176.870 -0.437 0.000 1.087 191 L CA 1.980 56.613 54.840 -0.345 0.000 0.797 191 L CB -0.492 41.407 42.059 -0.265 0.000 0.902 191 L HN 0.715 nan 8.230 nan 0.000 0.441 192 I N -0.217 120.164 120.570 -0.314 0.000 2.099 192 I HA -0.208 3.962 4.170 0.001 0.000 0.239 192 I C -0.388 175.504 176.117 -0.376 0.000 1.066 192 I CA 1.686 62.768 61.300 -0.364 0.000 1.324 192 I CB -1.774 36.001 38.000 -0.375 0.000 1.037 192 I HN 0.333 nan 8.210 nan 0.000 0.401 193 P HA -0.165 nan 4.420 nan 0.000 0.218 193 P C 1.873 178.899 177.300 -0.457 0.000 1.149 193 P CA 1.244 63.923 63.100 -0.702 0.000 0.817 193 P CB -0.049 31.316 31.700 -0.559 0.000 0.785 194 L N -1.317 119.764 121.223 -0.237 0.000 2.027 194 L HA -0.072 4.269 4.340 0.001 0.000 0.206 194 L C 2.299 179.193 176.870 0.041 0.000 1.074 194 L CA 1.969 56.758 54.840 -0.084 0.000 0.745 194 L CB -1.317 40.759 42.059 0.029 0.000 0.898 194 L HN -0.237 nan 8.230 nan 0.000 0.433 195 F N -0.992 118.800 119.950 -0.264 0.000 2.163 195 F HA -0.066 4.462 4.527 0.001 0.000 0.297 195 F C 2.488 178.112 175.800 -0.294 0.000 1.094 195 F CA 1.113 58.963 58.000 -0.251 0.000 1.290 195 F CB -1.260 37.598 39.000 -0.237 0.000 1.017 195 F HN -0.118 nan 8.300 nan 0.000 0.483 196 V N 0.262 120.075 119.914 -0.169 0.000 2.255 196 V HA -0.334 3.787 4.120 0.001 0.000 0.247 196 V C 2.577 178.465 176.094 -0.342 0.000 1.051 196 V CA 2.577 64.716 62.300 -0.269 0.000 1.018 196 V CB -1.429 30.167 31.823 -0.378 0.000 0.641 196 V HN 0.518 nan 8.190 nan 0.000 0.445 197 T N -1.759 112.476 114.554 -0.532 0.000 2.867 197 T HA -0.178 4.172 4.350 0.001 0.000 0.268 197 T C 1.707 176.191 174.700 -0.360 0.000 1.057 197 T CA 1.615 63.266 62.100 -0.747 0.000 1.136 197 T CB -0.523 67.543 68.868 -1.337 0.000 0.874 197 T HN 0.394 nan 8.240 nan 0.000 0.466 198 N N 1.605 120.170 118.700 -0.225 0.000 2.120 198 N HA 0.070 4.811 4.740 0.001 0.000 0.188 198 N C 1.850 177.287 175.510 -0.123 0.000 1.024 198 N CA 1.078 54.047 53.050 -0.135 0.000 0.852 198 N CB -0.633 37.763 38.487 -0.151 0.000 1.003 198 N HN 0.398 nan 8.380 nan 0.000 0.424 199 L N 0.354 121.483 121.223 -0.157 0.000 2.017 199 L HA -0.112 4.229 4.340 0.001 0.000 0.208 199 L C 2.023 178.854 176.870 -0.066 0.000 1.073 199 L CA 0.852 55.615 54.840 -0.127 0.000 0.745 199 L CB -0.472 41.500 42.059 -0.146 0.000 0.894 199 L HN 0.156 nan 8.230 nan 0.000 0.432 200 L N -0.588 120.605 121.223 -0.051 0.000 2.265 200 L HA -0.196 4.145 4.340 0.001 0.000 0.215 200 L C 1.303 178.240 176.870 0.112 0.000 1.117 200 L CA 0.743 55.615 54.840 0.054 0.000 0.782 200 L CB -0.398 41.749 42.059 0.146 0.000 0.914 200 L HN 0.264 nan 8.230 nan 0.000 0.441 201 D N -0.082 120.369 120.400 0.085 0.000 2.340 201 D HA 0.121 4.761 4.640 0.001 0.000 0.217 201 D C 1.381 177.705 176.300 0.040 0.000 1.081 201 D CA 0.711 54.775 54.000 0.107 0.000 0.842 201 D CB 0.510 41.400 40.800 0.150 0.000 0.934 201 D HN 0.273 nan 8.370 nan 0.000 0.511 202 G N 0.592 109.396 108.800 0.007 0.000 2.221 202 G HA2 -0.178 3.782 3.960 0.001 0.000 0.265 202 G HA3 -0.178 3.782 3.960 0.001 0.000 0.265 202 G C 0.701 175.581 174.900 -0.033 0.000 1.041 202 G CA 0.218 45.308 45.100 -0.017 0.000 0.807 202 G HN 0.545 nan 8.290 nan 0.000 0.502 203 G N -1.187 107.582 108.800 -0.052 0.000 2.642 203 G HA2 0.903 4.863 3.960 0.001 0.000 0.291 203 G HA3 0.903 4.863 3.960 0.001 0.000 0.291 203 G C 0.366 175.198 174.900 -0.113 0.000 1.345 203 G CA 0.525 45.587 45.100 -0.064 0.000 1.043 203 G HN 1.210 nan 8.290 nan 0.000 0.528 204 T N -2.010 112.471 114.554 -0.121 0.000 2.936 204 T HA 0.682 5.032 4.350 0.001 0.000 0.282 204 T C -0.230 174.300 174.700 -0.284 0.000 1.003 204 T CA -0.745 61.251 62.100 -0.174 0.000 1.005 204 T CB 1.348 70.150 68.868 -0.111 0.000 1.097 204 T HN 0.318 nan 8.240 nan 0.000 0.532 205 L N 1.648 122.620 121.223 -0.419 0.000 2.325 205 L HA 0.441 4.781 4.340 0.001 0.000 0.281 205 L C -2.457 174.134 176.870 -0.464 0.000 1.004 205 L CA -2.513 51.852 54.840 -0.791 0.000 0.823 205 L CB 1.924 43.148 42.059 -1.391 0.000 1.236 205 L HN 0.480 nan 8.230 nan 0.000 0.415 206 P HA 0.113 nan 4.420 nan 0.000 0.268 206 P C -0.617 176.817 177.300 0.223 0.000 1.541 206 P CA -0.337 62.810 63.100 0.079 0.000 1.093 206 P CB 0.775 32.580 31.700 0.174 0.000 1.551 207 L N 5.844 127.191 121.223 0.207 0.000 2.260 207 L HA 0.319 4.660 4.340 0.001 0.000 0.289 207 L C -0.386 176.662 176.870 0.297 0.000 1.057 207 L CA -0.730 54.275 54.840 0.275 0.000 0.811 207 L CB -0.286 41.937 42.059 0.273 0.000 1.184 207 L HN 0.143 nan 8.230 nan 0.000 0.429 208 Y N 5.210 125.630 120.300 0.201 0.000 2.610 208 Y HA 0.384 4.934 4.550 0.001 0.000 0.332 208 Y C 1.499 177.498 175.900 0.165 0.000 1.201 208 Y CA 0.091 58.285 58.100 0.158 0.000 1.465 208 Y CB -0.137 38.407 38.460 0.139 0.000 1.283 208 Y HN 0.920 nan 8.280 nan 0.000 0.563 209 G N 3.428 112.404 108.800 0.293 0.000 2.672 209 G HA2 -0.414 3.547 3.960 0.001 0.000 0.324 209 G HA3 -0.414 3.547 3.960 0.001 0.000 0.324 209 G C 0.678 175.672 174.900 0.158 0.000 1.286 209 G CA 0.865 46.077 45.100 0.187 0.000 1.004 209 G HN 0.705 nan 8.290 nan 0.000 0.548 210 D N 0.938 121.412 120.400 0.124 0.000 2.350 210 D HA 0.362 5.003 4.640 0.001 0.000 0.213 210 D C 1.888 178.254 176.300 0.108 0.000 1.031 210 D CA 1.275 55.331 54.000 0.092 0.000 0.861 210 D CB -0.501 40.329 40.800 0.049 0.000 0.926 210 D HN 2.146 nan 8.370 nan 0.000 0.520 211 G N 0.239 109.125 108.800 0.144 0.000 2.143 211 G HA2 -0.282 3.678 3.960 0.001 0.000 0.248 211 G HA3 -0.282 3.678 3.960 0.001 0.000 0.248 211 G C 1.083 176.035 174.900 0.088 0.000 0.991 211 G CA 0.484 45.673 45.100 0.148 0.000 0.689 211 G HN 0.745 nan 8.290 nan 0.000 0.522 212 A N -0.461 122.383 122.820 0.041 0.000 2.169 212 A HA 0.352 4.673 4.320 0.001 0.000 0.212 212 A C 1.146 178.706 177.584 -0.040 0.000 1.153 212 A CA 0.982 53.020 52.037 0.000 0.000 0.756 212 A CB -0.169 18.820 19.000 -0.017 0.000 0.813 212 A HN 0.625 nan 8.150 nan 0.000 0.471 213 N N -0.333 118.320 118.700 -0.077 0.000 2.407 213 N HA 0.312 5.052 4.740 0.001 0.000 0.250 213 N C -0.675 174.780 175.510 -0.091 0.000 1.236 213 N CA 0.354 53.305 53.050 -0.165 0.000 0.879 213 N CB 0.737 39.027 38.487 -0.328 0.000 1.088 213 N HN 0.021 nan 8.380 nan 0.000 0.450 214 V N 2.262 122.092 119.914 -0.140 0.000 2.513 214 V HA 0.544 4.665 4.120 0.001 0.000 0.299 214 V C 0.083 176.091 176.094 -0.144 0.000 1.035 214 V CA -0.696 61.548 62.300 -0.093 0.000 0.889 214 V CB 1.302 33.067 31.823 -0.096 0.000 0.988 214 V HN 0.608 nan 8.190 nan 0.000 0.440 215 R N 2.507 122.963 120.500 -0.074 0.000 2.837 215 R HA 0.600 4.941 4.340 0.001 0.000 0.271 215 R C -0.900 175.232 176.300 -0.279 0.000 0.993 215 R CA -0.801 55.169 56.100 -0.216 0.000 0.931 215 R CB 2.332 32.403 30.300 -0.381 0.000 1.206 215 R HN 0.714 nan 8.270 nan 0.000 0.474 216 E N 0.927 120.919 120.200 -0.347 0.000 2.204 216 E HA 0.345 4.695 4.350 0.001 0.000 0.276 216 E C -0.881 175.445 176.600 -0.458 0.000 0.974 216 E CA -0.418 55.844 56.400 -0.230 0.000 0.815 216 E CB 1.551 31.210 29.700 -0.067 0.000 1.119 216 E HN 0.296 nan 8.360 nan 0.000 0.393 217 W N 2.106 123.459 121.300 0.089 0.000 2.656 217 W HA 0.499 5.160 4.660 0.001 0.000 0.327 217 W C -0.830 175.899 176.519 0.349 0.000 1.041 217 W CA -0.709 56.777 57.345 0.234 0.000 1.229 217 W CB 1.635 31.205 29.460 0.182 0.000 1.397 217 W HN 0.179 nan 8.180 nan 0.000 0.479 218 V N 3.885 124.148 119.914 0.582 0.000 2.789 218 V HA 0.395 4.516 4.120 0.001 0.000 0.311 218 V C -0.504 175.731 176.094 0.235 0.000 1.073 218 V CA -0.844 61.715 62.300 0.431 0.000 0.921 218 V CB 1.595 33.556 31.823 0.231 0.000 1.009 218 V HN 0.600 nan 8.190 nan 0.000 0.426 219 H N 3.368 122.412 119.070 -0.043 0.000 2.803 219 H HA 0.101 4.658 4.556 0.001 0.000 0.330 219 H C 1.198 176.385 175.328 -0.234 0.000 1.057 219 H CA 1.325 57.053 56.048 -0.533 0.000 1.458 219 H CB 1.866 31.418 29.762 -0.350 0.000 1.470 219 H HN 0.928 nan 8.280 nan 0.000 0.560 220 T N 2.621 116.872 114.554 -0.506 0.000 2.822 220 T HA -0.217 4.134 4.350 0.001 0.000 0.270 220 T C 1.536 176.076 174.700 -0.265 0.000 1.064 220 T CA 2.059 63.931 62.100 -0.380 0.000 1.131 220 T CB -0.194 68.222 68.868 -0.754 0.000 0.858 220 T HN 0.699 nan 8.240 nan 0.000 0.483 221 D N 0.068 120.446 120.400 -0.038 0.000 2.144 221 D HA -0.099 4.542 4.640 0.001 0.000 0.199 221 D C 1.884 178.314 176.300 0.217 0.000 0.984 221 D CA 1.128 55.187 54.000 0.097 0.000 0.834 221 D CB -0.054 40.883 40.800 0.227 0.000 0.955 221 D HN 0.331 nan 8.370 nan 0.000 0.465 222 D N -1.302 119.242 120.400 0.241 0.000 2.123 222 D HA -0.146 4.494 4.640 0.001 0.000 0.200 222 D C 1.741 178.260 176.300 0.364 0.000 0.976 222 D CA 0.762 54.966 54.000 0.339 0.000 0.831 222 D CB -0.396 40.610 40.800 0.344 0.000 0.974 222 D HN 0.491 nan 8.370 nan 0.000 0.469 223 H N -0.126 119.013 119.070 0.116 0.000 2.319 223 H HA -0.131 4.425 4.556 0.001 0.000 0.299 223 H C 1.997 177.349 175.328 0.041 0.000 1.092 223 H CA 1.467 57.530 56.048 0.024 0.000 1.302 223 H CB 0.142 29.895 29.762 -0.016 0.000 1.373 223 H HN 0.120 nan 8.280 nan 0.000 0.497 224 C N 0.493 119.844 119.300 0.085 0.000 2.425 224 C HA -0.081 4.380 4.460 0.001 0.000 0.277 224 C C 2.840 177.926 174.990 0.160 0.000 1.280 224 C CA 1.007 60.125 59.018 0.166 0.000 1.744 224 C CB -1.046 26.946 27.740 0.419 0.000 1.989 224 C HN 0.596 nan 8.230 nan 0.000 0.491 225 R N 0.853 121.488 120.500 0.225 0.000 2.096 225 R HA -0.089 4.252 4.340 0.001 0.000 0.235 225 R C 2.296 178.626 176.300 0.050 0.000 1.127 225 R CA 1.782 57.986 56.100 0.175 0.000 0.968 225 R CB -0.603 29.904 30.300 0.346 0.000 0.861 225 R HN 0.574 nan 8.270 nan 0.000 0.440 226 G N 0.688 109.483 108.800 -0.008 0.000 2.422 226 G HA2 -0.220 3.740 3.960 0.001 0.000 0.218 226 G HA3 -0.220 3.740 3.960 0.001 0.000 0.218 226 G C 1.417 176.196 174.900 -0.201 0.000 1.146 226 G CA 0.795 45.724 45.100 -0.284 0.000 0.769 226 G HN 0.271 nan 8.290 nan 0.000 0.547 227 I N 1.391 121.867 120.570 -0.156 0.000 2.226 227 I HA -0.168 4.003 4.170 0.001 0.000 0.245 227 I C 3.255 179.273 176.117 -0.165 0.000 1.100 227 I CA 0.986 62.164 61.300 -0.204 0.000 1.374 227 I CB -0.154 37.659 38.000 -0.312 0.000 1.057 227 I HN 0.233 nan 8.210 nan 0.000 0.413 228 A N 0.722 123.451 122.820 -0.151 0.000 1.972 228 A HA -0.141 4.179 4.320 0.001 0.000 0.219 228 A C 2.298 179.787 177.584 -0.159 0.000 1.169 228 A CA 1.326 53.225 52.037 -0.230 0.000 0.635 228 A CB -0.753 17.735 19.000 -0.853 0.000 0.810 228 A HN 0.384 nan 8.150 nan 0.000 0.446 229 L N -0.760 120.379 121.223 -0.140 0.000 2.056 229 L HA -0.146 4.194 4.340 0.001 0.000 0.207 229 L C 2.498 179.263 176.870 -0.175 0.000 1.078 229 L CA 0.988 55.766 54.840 -0.104 0.000 0.749 229 L CB -0.486 41.543 42.059 -0.049 0.000 0.901 229 L HN 0.242 nan 8.230 nan 0.000 0.433 230 V N -0.161 119.599 119.914 -0.256 0.000 2.427 230 V HA -0.269 3.851 4.120 0.001 0.000 0.248 230 V C 2.341 178.304 176.094 -0.218 0.000 1.051 230 V CA 1.450 63.532 62.300 -0.364 0.000 1.048 230 V CB -0.303 31.276 31.823 -0.406 0.000 0.666 230 V HN 0.316 nan 8.190 nan 0.000 0.456 231 L N 0.926 122.058 121.223 -0.151 0.000 2.017 231 L HA -0.066 4.274 4.340 0.001 0.000 0.208 231 L C 2.388 179.224 176.870 -0.057 0.000 1.073 231 L CA 2.518 57.307 54.840 -0.085 0.000 0.745 231 L CB -0.925 41.114 42.059 -0.032 0.000 0.894 231 L HN 0.213 nan 8.230 nan 0.000 0.432 232 A N -1.395 121.392 122.820 -0.056 0.000 1.929 232 A HA 0.202 4.523 4.320 0.001 0.000 0.216 232 A C 1.940 179.502 177.584 -0.037 0.000 1.176 232 A CA 1.196 53.215 52.037 -0.029 0.000 0.628 232 A CB -0.790 18.201 19.000 -0.015 0.000 0.816 232 A HN 0.540 nan 8.150 nan 0.000 0.444 233 G N -1.407 107.350 108.800 -0.070 0.000 4.008 233 G HA2 0.448 4.409 3.960 0.001 0.000 0.278 233 G HA3 0.448 4.409 3.960 0.001 0.000 0.278 233 G C 0.584 175.435 174.900 -0.081 0.000 1.021 233 G CA 0.578 45.644 45.100 -0.057 0.000 0.833 233 G HN 0.692 nan 8.290 nan 0.000 0.454 234 G N 0.175 108.887 108.800 -0.147 0.000 2.588 234 G HA2 0.548 4.509 3.960 0.001 0.000 0.278 234 G HA3 0.548 4.509 3.960 0.001 0.000 0.278 234 G C -0.345 174.581 174.900 0.044 0.000 1.307 234 G CA -0.659 44.355 45.100 -0.144 0.000 1.016 234 G HN 0.291 nan 8.290 nan 0.000 0.503 235 R N -0.948 119.659 120.500 0.178 0.000 2.670 235 R HA 0.551 4.892 4.340 0.001 0.000 0.289 235 R C 0.011 176.336 176.300 0.041 0.000 0.965 235 R CA -0.657 55.502 56.100 0.098 0.000 0.899 235 R CB 1.986 32.345 30.300 0.098 0.000 1.173 235 R HN 0.670 nan 8.270 nan 0.000 0.456 236 A N 1.114 123.917 122.820 -0.027 0.000 2.567 236 A HA 0.342 4.663 4.320 0.001 0.000 0.240 236 A C 1.298 178.620 177.584 -0.438 0.000 1.053 236 A CA 1.194 53.129 52.037 -0.170 0.000 0.755 236 A CB -0.577 18.383 19.000 -0.066 0.000 0.978 236 A HN 0.996 nan 8.150 nan 0.000 0.507 237 G N 1.345 109.777 108.800 -0.612 0.000 2.205 237 G HA2 -0.201 3.759 3.960 0.001 0.000 0.261 237 G HA3 -0.201 3.759 3.960 0.001 0.000 0.261 237 G C 0.139 174.892 174.900 -0.244 0.000 0.980 237 G CA 0.514 45.228 45.100 -0.643 0.000 0.632 237 G HN 0.820 nan 8.290 nan 0.000 0.533 238 E N -0.071 120.030 120.200 -0.164 0.000 2.318 238 E HA 0.627 4.977 4.350 0.001 0.000 0.265 238 E C 0.597 177.059 176.600 -0.230 0.000 1.069 238 E CA -0.468 55.795 56.400 -0.228 0.000 0.893 238 E CB 1.197 30.678 29.700 -0.365 0.000 1.076 238 E HN 0.419 nan 8.360 nan 0.000 0.414 239 I N 1.888 122.240 120.570 -0.363 0.000 2.412 239 I HA 0.262 4.432 4.170 0.001 0.000 0.296 239 I C -0.799 175.030 176.117 -0.480 0.000 0.987 239 I CA -0.704 60.453 61.300 -0.238 0.000 1.180 239 I CB 0.773 38.702 38.000 -0.118 0.000 1.340 239 I HN 0.309 nan 8.210 nan 0.000 0.455 240 Y N 3.469 123.772 120.300 0.005 0.000 2.373 240 Y HA 0.389 4.939 4.550 0.001 0.000 0.336 240 Y C -0.140 175.837 175.900 0.130 0.000 0.979 240 Y CA -0.744 57.361 58.100 0.008 0.000 1.080 240 Y CB 1.269 39.720 38.460 -0.015 0.000 1.190 240 Y HN 0.472 nan 8.280 nan 0.000 0.446 241 H N 3.810 122.962 119.070 0.135 0.000 2.610 241 H HA 0.416 4.973 4.556 0.001 0.000 0.336 241 H C -0.674 174.690 175.328 0.060 0.000 1.087 241 H CA -0.449 55.659 56.048 0.100 0.000 1.405 241 H CB 1.273 31.102 29.762 0.112 0.000 1.460 241 H HN 0.511 nan 8.280 nan 0.000 0.538 242 I N 3.596 124.226 120.570 0.100 0.000 2.347 242 I HA 0.183 4.353 4.170 0.001 0.000 0.283 242 I C 1.028 177.165 176.117 0.034 0.000 1.058 242 I CA -0.165 61.095 61.300 -0.066 0.000 1.202 242 I CB 1.030 38.926 38.000 -0.175 0.000 1.386 242 I HN 0.661 nan 8.210 nan 0.000 0.475 243 G N 3.018 111.934 108.800 0.194 0.000 2.504 243 G HA2 0.622 4.582 3.960 0.001 0.000 0.257 243 G HA3 0.622 4.582 3.960 0.001 0.000 0.257 243 G C 0.685 175.753 174.900 0.280 0.000 1.451 243 G CA 0.335 45.564 45.100 0.215 0.000 1.059 243 G HN 0.767 nan 8.290 nan 0.000 0.550 244 G N -2.087 106.846 108.800 0.221 0.000 3.898 244 G HA2 0.284 4.245 3.960 0.001 0.000 0.196 244 G HA3 0.284 4.245 3.960 0.001 0.000 0.196 244 G C 1.030 176.041 174.900 0.186 0.000 1.322 244 G CA 0.404 45.638 45.100 0.224 0.000 0.942 244 G HN 1.953 nan 8.290 nan 0.000 0.400 245 G N 1.334 110.237 108.800 0.171 0.000 2.889 245 G HA2 0.299 4.260 3.960 0.001 0.000 0.299 245 G HA3 0.299 4.260 3.960 0.001 0.000 0.299 245 G C 0.153 175.119 174.900 0.110 0.000 0.318 245 G CA 1.002 46.184 45.100 0.137 0.000 1.186 245 G HN 1.469 nan 8.290 nan 0.000 0.189 246 L N 2.354 123.647 121.223 0.117 0.000 2.275 246 L HA 0.556 4.896 4.340 0.001 0.000 0.288 246 L C 0.350 177.236 176.870 0.026 0.000 1.046 246 L CA -0.944 53.916 54.840 0.033 0.000 0.805 246 L CB 1.489 43.507 42.059 -0.069 0.000 1.193 246 L HN 0.658 nan 8.230 nan 0.000 0.426 247 E N 5.754 125.958 120.200 0.008 0.000 2.229 247 E HA 0.497 4.848 4.350 0.001 0.000 0.283 247 E C -1.625 174.986 176.600 0.017 0.000 1.030 247 E CA -0.432 55.975 56.400 0.012 0.000 0.836 247 E CB 0.720 30.410 29.700 -0.017 0.000 1.068 247 E HN 0.781 nan 8.360 nan 0.000 0.401 248 L N 3.017 124.288 121.223 0.081 0.000 2.393 248 L HA 0.377 4.718 4.340 0.001 0.000 0.260 248 L C 0.214 177.138 176.870 0.090 0.000 1.002 248 L CA -1.098 53.779 54.840 0.062 0.000 0.818 248 L CB 2.303 44.387 42.059 0.042 0.000 1.369 248 L HN 0.657 nan 8.230 nan 0.000 0.412 249 T N -2.995 111.592 114.554 0.055 0.000 2.868 249 T HA 0.160 4.511 4.350 0.001 0.000 0.292 249 T C 0.825 175.585 174.700 0.102 0.000 1.028 249 T CA -0.657 61.478 62.100 0.059 0.000 1.059 249 T CB 0.843 69.736 68.868 0.042 0.000 0.991 249 T HN 0.489 nan 8.240 nan 0.000 0.531 250 N N 0.379 119.145 118.700 0.111 0.000 2.289 250 N HA -0.089 4.652 4.740 0.001 0.000 0.184 250 N C 1.899 177.501 175.510 0.152 0.000 1.016 250 N CA 0.821 53.945 53.050 0.123 0.000 0.872 250 N CB -0.510 38.047 38.487 0.115 0.000 0.973 250 N HN 0.698 nan 8.380 nan 0.000 0.433 251 R N 1.431 122.037 120.500 0.178 0.000 2.073 251 R HA -0.081 4.260 4.340 0.001 0.000 0.234 251 R C 1.637 178.113 176.300 0.294 0.000 1.134 251 R CA 1.459 57.727 56.100 0.279 0.000 0.952 251 R CB 0.033 30.439 30.300 0.176 0.000 0.850 251 R HN 0.297 nan 8.270 nan 0.000 0.433 252 E N 0.386 120.686 120.200 0.167 0.000 2.106 252 E HA -0.202 4.149 4.350 0.001 0.000 0.192 252 E C 1.967 178.628 176.600 0.102 0.000 0.984 252 E CA 1.040 57.523 56.400 0.138 0.000 0.806 252 E CB -0.173 29.568 29.700 0.068 0.000 0.750 252 E HN 0.232 nan 8.360 nan 0.000 0.458 253 L N 1.209 122.462 121.223 0.050 0.000 2.083 253 L HA -0.134 4.207 4.340 0.001 0.000 0.209 253 L C 2.127 178.986 176.870 -0.019 0.000 1.083 253 L CA 1.898 56.714 54.840 -0.041 0.000 0.752 253 L CB -0.735 41.230 42.059 -0.158 0.000 0.899 253 L HN -0.004 nan 8.230 nan 0.000 0.433 254 T N -0.312 114.270 114.554 0.047 0.000 2.684 254 T HA -0.146 4.205 4.350 0.001 0.000 0.267 254 T C 1.712 176.317 174.700 -0.158 0.000 1.036 254 T CA 1.425 63.522 62.100 -0.006 0.000 1.148 254 T CB -0.989 67.905 68.868 0.045 0.000 0.863 254 T HN 0.613 nan 8.240 nan 0.000 0.436 255 G N 1.109 109.937 108.800 0.046 0.000 2.440 255 G HA2 -0.161 3.800 3.960 0.001 0.000 0.218 255 G HA3 -0.161 3.800 3.960 0.001 0.000 0.218 255 G C 1.535 176.442 174.900 0.012 0.000 1.154 255 G CA 0.595 45.757 45.100 0.102 0.000 0.767 255 G HN 0.505 nan 8.290 nan 0.000 0.552 256 I N 0.334 120.918 120.570 0.023 0.000 2.286 256 I HA -0.110 4.061 4.170 0.001 0.000 0.248 256 I C 2.655 178.739 176.117 -0.054 0.000 1.115 256 I CA 0.620 61.925 61.300 0.009 0.000 1.392 256 I CB -0.146 37.889 38.000 0.058 0.000 1.065 256 I HN 0.136 nan 8.210 nan 0.000 0.418 257 L N -0.032 121.137 121.223 -0.091 0.000 2.056 257 L HA -0.188 4.152 4.340 0.001 0.000 0.207 257 L C 2.520 179.306 176.870 -0.141 0.000 1.078 257 L CA 1.171 55.938 54.840 -0.121 0.000 0.749 257 L CB -0.565 41.428 42.059 -0.110 0.000 0.901 257 L HN 0.246 nan 8.230 nan 0.000 0.433 258 L N -0.099 121.005 121.223 -0.199 0.000 2.012 258 L HA -0.275 4.066 4.340 0.001 0.000 0.210 258 L C 2.545 179.334 176.870 -0.134 0.000 1.073 258 L CA 1.673 56.376 54.840 -0.229 0.000 0.748 258 L CB -0.771 41.058 42.059 -0.383 0.000 0.891 258 L HN 0.435 nan 8.230 nan 0.000 0.431 259 D N -0.124 120.221 120.400 -0.091 0.000 2.117 259 D HA -0.182 4.458 4.640 0.001 0.000 0.197 259 D C 2.003 178.276 176.300 -0.046 0.000 0.987 259 D CA 1.740 55.712 54.000 -0.045 0.000 0.829 259 D CB 0.169 40.964 40.800 -0.009 0.000 0.961 259 D HN 0.243 nan 8.370 nan 0.000 0.460 260 S N -0.228 115.437 115.700 -0.058 0.000 2.440 260 S HA -0.069 4.402 4.470 0.001 0.000 0.238 260 S C 1.478 176.047 174.600 -0.051 0.000 1.010 260 S CA 0.373 58.540 58.200 -0.055 0.000 0.972 260 S CB 0.107 63.262 63.200 -0.076 0.000 0.774 260 S HN 0.348 nan 8.310 nan 0.000 0.501 261 L N 0.188 121.372 121.223 -0.065 0.000 2.769 261 L HA 0.304 4.645 4.340 0.001 0.000 0.240 261 L C 1.535 178.375 176.870 -0.050 0.000 1.163 261 L CA 0.639 55.446 54.840 -0.056 0.000 0.962 261 L CB -0.881 41.134 42.059 -0.074 0.000 1.258 261 L HN 0.430 nan 8.230 nan 0.000 0.513 262 G N 0.552 109.325 108.800 -0.046 0.000 2.179 262 G HA2 -0.257 3.704 3.960 0.001 0.000 0.257 262 G HA3 -0.257 3.704 3.960 0.001 0.000 0.257 262 G C 0.556 175.427 174.900 -0.048 0.000 1.010 262 G CA 0.588 45.666 45.100 -0.036 0.000 0.736 262 G HN 0.607 nan 8.290 nan 0.000 0.513 263 A N -0.574 122.200 122.820 -0.077 0.000 2.452 263 A HA 0.885 5.206 4.320 0.001 0.000 0.285 263 A C 0.193 177.713 177.584 -0.105 0.000 1.209 263 A CA 0.338 52.317 52.037 -0.096 0.000 0.940 263 A CB 1.132 20.052 19.000 -0.133 0.000 1.440 263 A HN 0.949 nan 8.150 nan 0.000 0.480 264 D N -3.050 117.279 120.400 -0.118 0.000 2.610 264 D HA 0.147 4.788 4.640 0.001 0.000 0.271 264 D C -0.185 176.033 176.300 -0.137 0.000 1.174 264 D CA -0.596 53.352 54.000 -0.086 0.000 0.949 264 D CB 0.105 40.918 40.800 0.021 0.000 1.430 264 D HN 0.456 nan 8.370 nan 0.000 0.467 265 W N 0.728 122.009 121.300 -0.032 0.000 2.341 265 W HA -0.178 4.483 4.660 0.001 0.000 0.283 265 W C 2.624 179.119 176.519 -0.040 0.000 1.215 265 W CA 2.013 59.338 57.345 -0.034 0.000 1.211 265 W CB -0.481 28.966 29.460 -0.021 0.000 1.131 265 W HN 0.532 nan 8.180 nan 0.000 0.552 266 S N -1.602 114.169 115.700 0.119 0.000 2.500 266 S HA -0.119 4.352 4.470 0.001 0.000 0.239 266 S C 1.596 176.194 174.600 -0.004 0.000 0.989 266 S CA 1.363 59.599 58.200 0.060 0.000 0.951 266 S CB -0.505 62.717 63.200 0.036 0.000 0.759 266 S HN 0.117 nan 8.310 nan 0.000 0.523 267 S N 0.601 116.260 115.700 -0.070 0.000 2.496 267 S HA 0.237 4.707 4.470 0.001 0.000 0.224 267 S C 0.501 174.994 174.600 -0.178 0.000 0.996 267 S CA -0.030 58.088 58.200 -0.137 0.000 0.927 267 S CB -0.022 63.062 63.200 -0.193 0.000 0.774 267 S HN 0.437 nan 8.310 nan 0.000 0.524 268 V N 3.014 122.848 119.914 -0.134 0.000 2.509 268 V HA 0.401 4.522 4.120 0.001 0.000 0.284 268 V C 0.162 176.255 176.094 -0.002 0.000 1.047 268 V CA -0.494 61.738 62.300 -0.113 0.000 0.952 268 V CB 1.017 32.839 31.823 -0.002 0.000 0.988 268 V HN 0.258 nan 8.190 nan 0.000 0.469 269 R N 2.918 123.406 120.500 -0.020 0.000 2.740 269 R HA 0.532 4.872 4.340 0.001 0.000 0.282 269 R C -0.677 175.670 176.300 0.078 0.000 0.969 269 R CA -0.981 55.139 56.100 0.033 0.000 0.918 269 R CB 2.387 32.695 30.300 0.013 0.000 1.175 269 R HN 0.689 nan 8.270 nan 0.000 0.464 270 K N 2.675 123.132 120.400 0.095 0.000 2.248 270 K HA 0.297 4.618 4.320 0.001 0.000 0.281 270 K C -0.305 176.367 176.600 0.120 0.000 1.054 270 K CA -0.476 55.884 56.287 0.122 0.000 0.903 270 K CB 1.069 33.632 32.500 0.105 0.000 1.077 270 K HN 0.505 nan 8.250 nan 0.000 0.474 271 V N 0.816 120.831 119.914 0.168 0.000 2.994 271 V HA 0.743 4.863 4.120 0.001 0.000 0.318 271 V C 0.032 176.203 176.094 0.130 0.000 1.085 271 V CA -1.002 61.391 62.300 0.155 0.000 0.998 271 V CB 1.256 33.203 31.823 0.206 0.000 1.063 271 V HN 0.903 nan 8.190 nan 0.000 0.447 272 A N 1.623 124.478 122.820 0.058 0.000 2.531 272 A HA 0.250 4.570 4.320 0.001 0.000 0.236 272 A C 0.264 177.814 177.584 -0.057 0.000 1.062 272 A CA 0.338 52.379 52.037 0.007 0.000 0.760 272 A CB -0.434 18.554 19.000 -0.021 0.000 0.995 272 A HN 1.064 nan 8.150 nan 0.000 0.501 273 D N 0.435 120.817 120.400 -0.031 0.000 2.382 273 D HA 0.124 4.765 4.640 0.001 0.000 0.240 273 D C 0.795 176.945 176.300 -0.250 0.000 1.146 273 D CA 0.021 53.985 54.000 -0.059 0.000 0.897 273 D CB 0.458 41.309 40.800 0.084 0.000 1.197 273 D HN 0.543 nan 8.370 nan 0.000 0.432 274 R N 2.416 122.650 120.500 -0.443 0.000 2.537 274 R HA 0.028 4.368 4.340 0.001 0.000 0.280 274 R C -0.023 176.180 176.300 -0.161 0.000 1.058 274 R CA -0.174 55.645 56.100 -0.468 0.000 1.057 274 R CB 0.406 30.310 30.300 -0.658 0.000 0.973 274 R HN 0.342 nan 8.270 nan 0.000 0.438 275 K N 2.666 122.984 120.400 -0.137 0.000 2.447 275 K HA -0.002 4.319 4.320 0.001 0.000 0.281 275 K C 0.729 177.320 176.600 -0.016 0.000 1.031 275 K CA 1.150 57.401 56.287 -0.060 0.000 1.019 275 K CB 0.495 32.956 32.500 -0.065 0.000 0.918 275 K HN 0.964 nan 8.250 nan 0.000 0.476 276 G N 2.344 111.159 108.800 0.025 0.000 2.187 276 G HA2 -0.349 3.611 3.960 0.001 0.000 0.261 276 G HA3 -0.349 3.611 3.960 0.001 0.000 0.261 276 G C 0.029 175.003 174.900 0.122 0.000 1.000 276 G CA 0.411 45.544 45.100 0.056 0.000 0.718 276 G HN 0.931 nan 8.290 nan 0.000 0.519 277 H N 1.170 120.242 119.070 0.003 0.000 3.214 277 H HA 0.100 4.657 4.556 0.001 0.000 0.291 277 H C -0.079 175.263 175.328 0.022 0.000 0.926 277 H CA -0.228 55.832 56.048 0.020 0.000 1.409 277 H CB 0.404 30.180 29.762 0.023 0.000 1.406 277 H HN 0.246 nan 8.280 nan 0.000 0.561 278 D N 5.971 126.505 120.400 0.223 0.000 2.383 278 D HA -0.042 4.599 4.640 0.001 0.000 0.252 278 D C 1.353 177.509 176.300 -0.241 0.000 1.166 278 D CA 0.026 54.043 54.000 0.029 0.000 0.879 278 D CB 1.267 42.138 40.800 0.119 0.000 1.164 278 D HN 0.571 nan 8.370 nan 0.000 0.462 279 L N 1.885 123.003 121.223 -0.175 0.000 2.072 279 L HA -0.039 4.301 4.340 0.001 0.000 0.205 279 L C 1.371 178.088 176.870 -0.255 0.000 1.079 279 L CA 0.942 55.644 54.840 -0.229 0.000 0.752 279 L CB 0.018 42.003 42.059 -0.123 0.000 0.906 279 L HN 0.284 nan 8.230 nan 0.000 0.436 280 R N -1.074 119.291 120.500 -0.225 0.000 2.561 280 R HA 0.346 4.686 4.340 0.001 0.000 0.266 280 R C -2.035 174.172 176.300 -0.156 0.000 1.091 280 R CA -0.606 55.351 56.100 -0.239 0.000 0.927 280 R CB 1.490 31.685 30.300 -0.175 0.000 1.240 280 R HN -0.241 nan 8.270 nan 0.000 0.449 281 Y N 0.826 121.064 120.300 -0.102 0.000 2.393 281 Y HA 0.654 5.204 4.550 0.001 0.000 0.341 281 Y C -0.208 175.552 175.900 -0.234 0.000 0.988 281 Y CA -1.120 56.921 58.100 -0.098 0.000 1.078 281 Y CB 2.576 41.115 38.460 0.131 0.000 1.203 281 Y HN 0.526 nan 8.280 nan 0.000 0.453 282 S N 3.814 119.377 115.700 -0.228 0.000 2.626 282 S HA 0.638 5.109 4.470 0.001 0.000 0.275 282 S C -1.795 172.748 174.600 -0.094 0.000 1.175 282 S CA -0.551 57.544 58.200 -0.175 0.000 0.982 282 S CB 0.357 63.401 63.200 -0.259 0.000 1.093 282 S HN 0.623 nan 8.310 nan 0.000 0.472 283 L N 3.586 124.832 121.223 0.039 0.000 2.329 283 L HA 0.562 4.902 4.340 0.001 0.000 0.279 283 L C -0.471 176.474 176.870 0.125 0.000 1.014 283 L CA -0.833 54.066 54.840 0.097 0.000 0.814 283 L CB 1.709 43.779 42.059 0.019 0.000 1.257 283 L HN 0.655 nan 8.230 nan 0.000 0.424 284 D N 2.117 122.650 120.400 0.222 0.000 2.274 284 D HA 0.237 4.878 4.640 0.001 0.000 0.239 284 D C 0.382 176.835 176.300 0.255 0.000 1.104 284 D CA -0.217 53.894 54.000 0.185 0.000 0.840 284 D CB 2.128 43.011 40.800 0.138 0.000 1.100 284 D HN 0.693 nan 8.370 nan 0.000 0.477 285 G N 2.264 111.183 108.800 0.199 0.000 3.820 285 G HA2 0.230 4.190 3.960 0.001 0.000 0.293 285 G HA3 0.230 4.190 3.960 0.001 0.000 0.293 285 G C 1.112 176.118 174.900 0.176 0.000 1.152 285 G CA 0.056 45.291 45.100 0.224 0.000 0.921 285 G HN 0.554 nan 8.290 nan 0.000 0.544 286 G N 0.976 109.849 108.800 0.121 0.000 2.422 286 G HA2 -0.196 3.765 3.960 0.001 0.000 0.218 286 G HA3 -0.196 3.765 3.960 0.001 0.000 0.218 286 G C 1.553 176.509 174.900 0.093 0.000 1.146 286 G CA 1.091 46.247 45.100 0.094 0.000 0.769 286 G HN 0.510 nan 8.290 nan 0.000 0.547 287 K N 0.083 120.526 120.400 0.071 0.000 2.009 287 K HA -0.003 4.317 4.320 0.001 0.000 0.210 287 K C 2.359 179.056 176.600 0.161 0.000 1.049 287 K CA 1.284 57.612 56.287 0.068 0.000 0.929 287 K CB -0.319 32.168 32.500 -0.021 0.000 0.714 287 K HN 0.306 nan 8.250 nan 0.000 0.440 288 I N 1.027 121.730 120.570 0.223 0.000 2.361 288 I HA -0.262 3.909 4.170 0.001 0.000 0.251 288 I C 2.357 178.605 176.117 0.219 0.000 1.133 288 I CA 1.470 62.925 61.300 0.259 0.000 1.413 288 I CB -0.072 38.060 38.000 0.221 0.000 1.073 288 I HN 0.412 nan 8.210 nan 0.000 0.424 289 E N 1.300 121.626 120.200 0.211 0.000 2.047 289 E HA -0.276 4.075 4.350 0.001 0.000 0.191 289 E C 2.398 179.067 176.600 0.115 0.000 0.987 289 E CA 1.250 57.750 56.400 0.167 0.000 0.799 289 E CB -0.141 29.639 29.700 0.134 0.000 0.752 289 E HN 0.518 nan 8.360 nan 0.000 0.449 290 R N 0.262 120.823 120.500 0.101 0.000 2.115 290 R HA -0.083 4.258 4.340 0.001 0.000 0.226 290 R C 1.673 178.021 176.300 0.080 0.000 1.100 290 R CA 1.539 57.684 56.100 0.076 0.000 0.980 290 R CB -0.261 30.074 30.300 0.058 0.000 0.875 290 R HN 0.213 nan 8.270 nan 0.000 0.445 291 E N 0.612 120.875 120.200 0.106 0.000 2.140 291 E HA 0.088 4.439 4.350 0.001 0.000 0.191 291 E C 1.660 178.314 176.600 0.090 0.000 0.973 291 E CA 0.698 57.164 56.400 0.110 0.000 0.829 291 E CB 0.307 30.112 29.700 0.175 0.000 0.781 291 E HN 0.323 nan 8.360 nan 0.000 0.466 292 L N -1.234 120.045 121.223 0.093 0.000 2.858 292 L HA 0.348 4.689 4.340 0.001 0.000 0.251 292 L C 1.059 177.980 176.870 0.084 0.000 1.149 292 L CA 0.205 55.080 54.840 0.058 0.000 0.955 292 L CB 0.997 43.050 42.059 -0.010 0.000 1.289 292 L HN 0.227 nan 8.230 nan 0.000 0.542 293 G N 0.378 109.240 108.800 0.103 0.000 2.136 293 G HA2 -0.367 3.594 3.960 0.001 0.000 0.242 293 G HA3 -0.367 3.594 3.960 0.001 0.000 0.242 293 G C -0.017 174.952 174.900 0.115 0.000 0.989 293 G CA 0.041 45.194 45.100 0.089 0.000 0.682 293 G HN 0.365 nan 8.290 nan 0.000 0.522 294 Y N 1.671 121.996 120.300 0.042 0.000 2.335 294 Y HA 0.678 5.228 4.550 0.001 0.000 0.331 294 Y C 0.551 176.490 175.900 0.064 0.000 1.094 294 Y CA -0.609 57.522 58.100 0.052 0.000 1.253 294 Y CB 0.664 39.156 38.460 0.053 0.000 1.203 294 Y HN 0.216 nan 8.280 nan 0.000 0.508 295 R N 7.001 126.984 120.500 -0.862 0.000 2.564 295 R HA 0.334 4.675 4.340 0.001 0.000 0.284 295 R C -2.885 172.926 176.300 -0.815 0.000 1.031 295 R CA -2.055 53.627 56.100 -0.696 0.000 0.904 295 R CB 1.994 32.148 30.300 -0.244 0.000 1.199 295 R HN 0.523 nan 8.270 nan 0.000 0.443 296 P HA 0.072 nan 4.420 nan 0.000 0.269 296 P C -0.395 176.852 177.300 -0.087 0.000 1.209 296 P CA 0.042 63.031 63.100 -0.185 0.000 0.776 296 P CB 0.767 32.502 31.700 0.059 0.000 0.876 297 Q N 0.083 119.876 119.800 -0.012 0.000 2.214 297 Q HA 0.173 4.513 4.340 0.001 0.000 0.229 297 Q C -0.289 175.729 176.000 0.030 0.000 0.835 297 Q CA 0.023 55.827 55.803 0.002 0.000 0.953 297 Q CB 0.765 29.501 28.738 -0.003 0.000 1.131 297 Q HN 0.207 nan 8.270 nan 0.000 0.501 298 V N 2.604 122.553 119.914 0.059 0.000 2.350 298 V HA 0.172 4.292 4.120 0.001 0.000 0.276 298 V C 0.274 176.456 176.094 0.146 0.000 1.028 298 V CA -0.619 61.713 62.300 0.054 0.000 0.860 298 V CB 1.210 33.023 31.823 -0.017 0.000 0.990 298 V HN 0.241 nan 8.190 nan 0.000 0.453 299 S N 4.607 120.383 115.700 0.127 0.000 2.576 299 S HA 0.201 4.671 4.470 0.001 0.000 0.276 299 S C 0.899 175.655 174.600 0.260 0.000 1.339 299 S CA -0.200 58.110 58.200 0.185 0.000 1.039 299 S CB 0.514 63.791 63.200 0.129 0.000 0.902 299 S HN 0.550 nan 8.310 nan 0.000 0.516 300 F N 3.096 123.149 119.950 0.172 0.000 2.065 300 F HA -0.085 4.443 4.527 0.001 0.000 0.298 300 F C 2.499 178.350 175.800 0.085 0.000 1.112 300 F CA 2.045 60.142 58.000 0.162 0.000 1.212 300 F CB -1.150 37.903 39.000 0.088 0.000 0.975 300 F HN 0.813 nan 8.300 nan 0.000 0.476 301 A N 0.001 122.890 122.820 0.117 0.000 1.883 301 A HA -0.231 4.090 4.320 0.001 0.000 0.217 301 A C 1.971 179.516 177.584 -0.065 0.000 1.186 301 A CA 2.190 54.217 52.037 -0.017 0.000 0.624 301 A CB -1.056 17.985 19.000 0.067 0.000 0.822 301 A HN 0.486 nan 8.150 nan 0.000 0.444 302 D N -0.525 119.876 120.400 0.001 0.000 2.103 302 D HA -0.023 4.618 4.640 0.001 0.000 0.199 302 D C 2.120 178.426 176.300 0.009 0.000 0.978 302 D CA 1.393 55.394 54.000 0.002 0.000 0.829 302 D CB -0.968 39.842 40.800 0.017 0.000 0.981 302 D HN 0.413 nan 8.370 nan 0.000 0.464 303 G N 1.133 109.971 108.800 0.063 0.000 2.446 303 G HA2 -0.239 3.722 3.960 0.001 0.000 0.217 303 G HA3 -0.239 3.722 3.960 0.001 0.000 0.217 303 G C 1.610 176.663 174.900 0.255 0.000 1.168 303 G CA 0.667 45.906 45.100 0.230 0.000 0.771 303 G HN 0.231 nan 8.290 nan 0.000 0.551 304 L N 1.290 122.414 121.223 -0.164 0.000 2.083 304 L HA 0.147 4.488 4.340 0.001 0.000 0.209 304 L C 3.073 179.847 176.870 -0.161 0.000 1.083 304 L CA 2.092 56.673 54.840 -0.430 0.000 0.752 304 L CB -0.619 40.780 42.059 -1.100 0.000 0.899 304 L HN 0.241 nan 8.230 nan 0.000 0.433 305 A N -0.563 122.190 122.820 -0.111 0.000 1.902 305 A HA -0.203 4.118 4.320 0.001 0.000 0.217 305 A C 2.432 180.036 177.584 0.034 0.000 1.181 305 A CA 1.684 53.698 52.037 -0.038 0.000 0.623 305 A CB -0.530 18.453 19.000 -0.029 0.000 0.818 305 A HN 0.476 nan 8.150 nan 0.000 0.443 306 R N -1.002 119.539 120.500 0.069 0.000 2.115 306 R HA -0.077 4.264 4.340 0.001 0.000 0.230 306 R C 2.208 178.619 176.300 0.185 0.000 1.111 306 R CA 1.683 57.853 56.100 0.116 0.000 0.976 306 R CB -0.612 29.759 30.300 0.118 0.000 0.870 306 R HN 0.545 nan 8.270 nan 0.000 0.445 307 T N 0.708 115.386 114.554 0.208 0.000 2.708 307 T HA -0.094 4.256 4.350 0.001 0.000 0.266 307 T C 1.991 176.891 174.700 0.333 0.000 1.037 307 T CA 1.244 63.508 62.100 0.273 0.000 1.146 307 T CB -0.161 68.890 68.868 0.305 0.000 0.865 307 T HN -0.013 nan 8.240 nan 0.000 0.435 308 V N 1.476 121.499 119.914 0.181 0.000 2.343 308 V HA -0.187 3.934 4.120 0.001 0.000 0.247 308 V C 2.623 178.827 176.094 0.183 0.000 1.051 308 V CA 1.851 64.240 62.300 0.150 0.000 1.036 308 V CB -0.597 31.238 31.823 0.020 0.000 0.654 308 V HN 0.364 nan 8.190 nan 0.000 0.451 309 R N -1.329 119.257 120.500 0.144 0.000 2.081 309 R HA -0.255 4.086 4.340 0.001 0.000 0.235 309 R C 2.159 178.534 176.300 0.125 0.000 1.131 309 R CA 2.257 58.423 56.100 0.110 0.000 0.960 309 R CB -0.449 29.903 30.300 0.087 0.000 0.856 309 R HN 0.625 nan 8.270 nan 0.000 0.436 310 W N 0.418 121.708 121.300 -0.017 0.000 2.335 310 W HA -0.261 4.400 4.660 0.001 0.000 0.311 310 W C 1.477 177.900 176.519 -0.160 0.000 1.213 310 W CA 1.804 59.064 57.345 -0.141 0.000 1.274 310 W CB -0.430 28.881 29.460 -0.249 0.000 1.148 310 W HN 0.128 nan 8.180 nan 0.000 0.498 311 Y N 0.084 120.535 120.300 0.251 0.000 2.224 311 Y HA -0.180 4.370 4.550 0.001 0.000 0.289 311 Y C 2.647 178.660 175.900 0.190 0.000 1.146 311 Y CA 2.192 60.404 58.100 0.186 0.000 1.182 311 Y CB -0.776 37.703 38.460 0.031 0.000 0.983 311 Y HN -0.137 nan 8.280 nan 0.000 0.524 312 R N 0.245 120.871 120.500 0.209 0.000 2.096 312 R HA -0.157 4.183 4.340 0.001 0.000 0.235 312 R C 1.567 177.894 176.300 0.045 0.000 1.127 312 R CA 1.717 57.906 56.100 0.147 0.000 0.968 312 R CB -0.278 30.070 30.300 0.080 0.000 0.861 312 R HN 0.500 nan 8.270 nan 0.000 0.440 313 E N -0.147 119.998 120.200 -0.092 0.000 2.489 313 E HA 0.032 4.382 4.350 0.001 0.000 0.193 313 E C 0.248 176.647 176.600 -0.335 0.000 1.057 313 E CA 0.118 56.401 56.400 -0.195 0.000 0.866 313 E CB 0.273 29.841 29.700 -0.219 0.000 0.916 313 E HN 0.277 nan 8.360 nan 0.000 0.500 314 N N 1.211 119.659 118.700 -0.419 0.000 2.480 314 N HA 0.064 4.805 4.740 0.001 0.000 0.281 314 N C 0.876 176.148 175.510 -0.396 0.000 1.381 314 N CA -0.039 52.676 53.050 -0.559 0.000 0.903 314 N CB 0.660 38.321 38.487 -1.378 0.000 1.274 314 N HN 0.103 nan 8.380 nan 0.000 0.505 315 R N 0.793 121.021 120.500 -0.453 0.000 2.139 315 R HA -0.109 4.231 4.340 0.001 0.000 0.243 315 R C 1.815 177.602 176.300 -0.855 0.000 1.145 315 R CA 1.868 57.287 56.100 -1.134 0.000 0.976 315 R CB -0.249 29.630 30.300 -0.702 0.000 0.866 315 R HN 0.168 nan 8.270 nan 0.000 0.449 316 G N -0.295 108.246 108.800 -0.432 0.000 2.448 316 G HA2 -0.300 3.661 3.960 0.001 0.000 0.219 316 G HA3 -0.300 3.661 3.960 0.001 0.000 0.219 316 G C 1.087 175.894 174.900 -0.154 0.000 1.127 316 G CA 0.620 45.560 45.100 -0.266 0.000 0.766 316 G HN 0.602 nan 8.290 nan 0.000 0.552 317 W N 0.915 122.040 121.300 -0.292 0.000 2.441 317 W HA 0.080 4.741 4.660 0.001 0.000 0.302 317 W C 2.416 178.948 176.519 0.021 0.000 1.191 317 W CA 1.454 58.747 57.345 -0.087 0.000 1.327 317 W CB -0.264 29.188 29.460 -0.014 0.000 1.128 317 W HN 0.280 nan 8.180 nan 0.000 0.522 318 W N 0.503 121.935 121.300 0.219 0.000 2.576 318 W HA 0.131 4.792 4.660 0.001 0.000 0.270 318 W C 1.490 177.968 176.519 -0.068 0.000 1.255 318 W CA 0.858 58.237 57.345 0.057 0.000 1.314 318 W CB -1.260 28.443 29.460 0.405 0.000 1.101 318 W HN 0.058 nan 8.180 nan 0.000 0.595 319 E N 1.926 121.953 120.200 -0.287 0.000 2.070 319 E HA -0.211 4.139 4.350 0.001 0.000 0.197 319 E C -0.387 176.168 176.600 -0.074 0.000 1.004 319 E CA 2.404 58.669 56.400 -0.225 0.000 0.805 319 E CB -0.982 28.440 29.700 -0.463 0.000 0.744 319 E HN 0.059 nan 8.360 nan 0.000 0.451 320 P HA -0.133 nan 4.420 nan 0.000 0.222 320 P C 0.969 178.224 177.300 -0.075 0.000 1.147 320 P CA 1.077 64.117 63.100 -0.102 0.000 0.790 320 P CB -0.043 31.576 31.700 -0.136 0.000 0.780 321 L N -1.994 119.161 121.223 -0.113 0.000 2.395 321 L HA 0.017 4.358 4.340 0.001 0.000 0.218 321 L C 1.386 178.248 176.870 -0.012 0.000 1.130 321 L CA 0.732 55.503 54.840 -0.114 0.000 0.826 321 L CB -0.566 41.264 42.059 -0.382 0.000 0.941 321 L HN -0.027 nan 8.230 nan 0.000 0.451 322 K N 0.000 120.426 120.400 0.044 0.000 2.780 322 K HA 0.000 4.321 4.320 0.001 0.000 0.191 322 K CA 0.000 56.337 56.287 0.084 0.000 0.838 322 K CB 0.000 32.593 32.500 0.155 0.000 1.064 322 K HN 0.000 nan 8.250 nan 0.000 0.543