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 1r6w_1_A DATA FIRST_RESID -2 DATA SEQUENCE SHXMRSAQVY RWQIPMDAGV VLXDRRLKTR DGLYVCLREG EREGWGEISP DATA SEQUENCE LPGFSQETWE EAQSVLLAWV NNWLAGDCEL PQMPSVAFGV SCALAELTDT DATA SEQUENCE LPQAANYRAA PLCNGDPDDL ILKLADMPGE KVAKVRVGLY EAVRDGMVVN DATA SEQUENCE LLLEAIPDLH LRLDANRAWT PLKGQQFAKY VNPDYRDRIA FLEEPCKTRD DATA SEQUENCE DSRAFARETG IAIAWDESLR EPDFAFVAEE GVRAVVIKPT LTGSLEKVRE DATA SEQUENCE QVQAAHALGL TAVISSSIES SLGLTQLARI AAWLTPDTIP GLDTLDLMQA DATA SEQUENCE QQVRRWPGST LPVVEVDALE RLL 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.597 174.600 -0.005 0.000 1.055 -2 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 -2 S CB 0.000 63.201 63.200 0.001 0.000 0.593 2 R N 2.253 122.694 120.500 -0.099 0.000 2.407 2 R HA 0.922 5.261 4.340 -0.002 0.000 0.303 2 R C -0.694 175.613 176.300 0.011 0.000 0.981 2 R CA -0.462 55.585 56.100 -0.090 0.000 0.905 2 R CB 1.835 31.875 30.300 -0.434 0.000 1.099 2 R HN 0.867 nan 8.270 nan 0.000 0.459 3 S N 0.407 116.192 115.700 0.141 0.000 2.638 3 S HA 0.897 5.366 4.470 -0.002 0.000 0.274 3 S C -1.311 173.401 174.600 0.187 0.000 1.157 3 S CA -0.905 57.370 58.200 0.124 0.000 0.826 3 S CB 2.377 65.614 63.200 0.061 0.000 1.139 3 S HN 0.724 nan 8.310 nan 0.000 0.474 4 A N 0.286 123.161 122.820 0.091 0.000 2.604 4 A HA 0.831 5.150 4.320 -0.002 0.000 0.295 4 A C -1.597 175.948 177.584 -0.065 0.000 1.067 4 A CA -0.549 51.498 52.037 0.017 0.000 0.683 4 A CB 1.896 20.945 19.000 0.081 0.000 1.281 4 A HN 0.884 nan 8.150 nan 0.000 0.407 5 Q N 0.068 119.773 119.800 -0.159 0.000 2.389 5 Q HA 0.707 5.046 4.340 -0.002 0.000 0.277 5 Q C -1.995 173.807 176.000 -0.330 0.000 1.082 5 Q CA -0.471 55.164 55.803 -0.281 0.000 0.810 5 Q CB 2.325 30.845 28.738 -0.364 0.000 1.374 5 Q HN 0.871 nan 8.270 nan 0.000 0.422 6 V N 4.123 123.814 119.914 -0.372 0.000 2.487 6 V HA 0.529 4.648 4.120 -0.002 0.000 0.298 6 V C -1.266 174.658 176.094 -0.283 0.000 1.028 6 V CA -0.635 61.545 62.300 -0.199 0.000 0.860 6 V CB 1.234 33.017 31.823 -0.066 0.000 0.991 6 V HN 0.731 nan 8.190 nan 0.000 0.427 7 Y N 3.286 123.718 120.300 0.219 0.000 2.409 7 Y HA 0.706 5.255 4.550 -0.001 0.000 0.339 7 Y C 0.288 176.313 175.900 0.207 0.000 1.033 7 Y CA -0.662 57.603 58.100 0.275 0.000 1.094 7 Y CB 1.756 40.502 38.460 0.476 0.000 1.210 7 Y HN 0.523 nan 8.280 nan 0.000 0.456 8 R N 4.484 125.165 120.500 0.302 0.000 2.514 8 R HA 0.514 4.853 4.340 -0.002 0.000 0.301 8 R C -1.651 174.825 176.300 0.293 0.000 0.962 8 R CA -0.551 55.641 56.100 0.153 0.000 0.882 8 R CB 1.309 31.653 30.300 0.073 0.000 1.143 8 R HN 0.894 nan 8.270 nan 0.000 0.452 9 W N 2.154 123.600 121.300 0.242 0.000 3.074 9 W HA 0.395 5.054 4.660 -0.000 0.000 0.332 9 W C -1.849 174.683 176.519 0.022 0.000 1.253 9 W CA -0.924 56.486 57.345 0.109 0.000 1.180 9 W CB 1.127 30.574 29.460 -0.022 0.000 1.445 9 W HN 0.414 nan 8.180 nan 0.000 0.573 10 Q N 1.806 121.841 119.800 0.391 0.000 2.285 10 Q HA 0.529 4.868 4.340 -0.002 0.000 0.269 10 Q C -0.980 175.156 176.000 0.228 0.000 1.030 10 Q CA -0.863 55.057 55.803 0.195 0.000 0.788 10 Q CB 3.321 32.102 28.738 0.072 0.000 1.266 10 Q HN 0.413 nan 8.270 nan 0.000 0.438 11 I N 3.724 124.418 120.570 0.206 0.000 2.362 11 I HA 0.332 4.501 4.170 -0.002 0.000 0.289 11 I C -2.294 173.845 176.117 0.037 0.000 0.994 11 I CA -2.425 58.927 61.300 0.086 0.000 1.158 11 I CB 1.603 39.622 38.000 0.031 0.000 1.315 11 I HN 0.245 nan 8.210 nan 0.000 0.451 12 P HA 0.090 nan 4.420 nan 0.000 0.267 12 P C -0.524 176.771 177.300 -0.008 0.000 1.205 12 P CA -0.056 63.047 63.100 0.004 0.000 0.765 12 P CB 0.357 32.060 31.700 0.004 0.000 0.828 13 M N 1.946 121.539 119.600 -0.013 0.000 2.255 13 M HA 0.199 4.678 4.480 -0.002 0.000 0.336 13 M C 0.410 176.698 176.300 -0.020 0.000 1.135 13 M CA -0.429 54.859 55.300 -0.020 0.000 1.145 13 M CB -0.053 32.533 32.600 -0.023 0.000 1.473 13 M HN 0.275 nan 8.290 nan 0.000 0.462 14 D N 1.407 121.792 120.400 -0.025 0.000 2.449 14 D HA 0.235 4.874 4.640 -0.002 0.000 0.236 14 D C 0.081 176.370 176.300 -0.018 0.000 1.149 14 D CA 0.288 54.274 54.000 -0.022 0.000 0.878 14 D CB 0.444 41.228 40.800 -0.027 0.000 1.198 14 D HN 0.667 nan 8.370 nan 0.000 0.446 15 A N 0.813 123.624 122.820 -0.014 0.000 2.540 15 A HA 0.448 4.767 4.320 -0.002 0.000 0.239 15 A C 1.456 179.032 177.584 -0.013 0.000 1.061 15 A CA 0.542 52.572 52.037 -0.012 0.000 0.758 15 A CB -0.204 18.791 19.000 -0.009 0.000 0.991 15 A HN 0.925 nan 8.150 nan 0.000 0.502 16 G N 0.894 109.687 108.800 -0.013 0.000 2.176 16 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.253 16 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.253 16 G C 0.230 175.120 174.900 -0.016 0.000 0.979 16 G CA 0.018 45.110 45.100 -0.013 0.000 0.641 16 G HN 1.419 nan 8.290 nan 0.000 0.530 17 V N 0.848 120.751 119.914 -0.018 0.000 2.529 17 V HA 0.440 4.559 4.120 -0.002 0.000 0.292 17 V C 0.906 176.990 176.094 -0.017 0.000 1.028 17 V CA 0.507 62.794 62.300 -0.021 0.000 1.074 17 V CB 1.421 33.228 31.823 -0.027 0.000 0.958 17 V HN 0.719 nan 8.190 nan 0.000 0.481 18 V N 7.192 127.097 119.914 -0.016 0.000 2.715 18 V HA 0.836 4.955 4.120 -0.002 0.000 0.310 18 V C -0.772 175.323 176.094 0.001 0.000 1.054 18 V CA -0.415 61.880 62.300 -0.009 0.000 0.928 18 V CB 1.943 33.757 31.823 -0.015 0.000 1.007 18 V HN 0.747 nan 8.190 nan 0.000 0.437 22 R N 0.717 121.215 120.500 -0.003 0.000 2.698 22 R HA 0.750 5.089 4.340 -0.002 0.000 0.275 22 R C -0.506 175.797 176.300 0.005 0.000 1.001 22 R CA -0.824 55.275 56.100 -0.003 0.000 0.896 22 R CB 0.969 31.267 30.300 -0.003 0.000 1.218 22 R HN -0.011 nan 8.270 nan 0.000 0.462 23 R N 0.721 121.219 120.500 -0.002 0.000 2.582 23 R HA 0.505 4.844 4.340 -0.002 0.000 0.271 23 R C -0.704 175.595 176.300 -0.001 0.000 1.078 23 R CA -1.088 55.010 56.100 -0.004 0.000 1.127 23 R CB 0.741 31.037 30.300 -0.007 0.000 1.038 23 R HN 0.497 nan 8.270 nan 0.000 0.500 24 L N 2.100 123.319 121.223 -0.006 0.000 2.372 24 L HA 0.275 4.614 4.340 -0.002 0.000 0.273 24 L C 1.038 177.897 176.870 -0.018 0.000 0.989 24 L CA 0.067 54.899 54.840 -0.012 0.000 0.841 24 L CB 1.400 43.450 42.059 -0.015 0.000 1.225 24 L HN 0.632 nan 8.230 nan 0.000 0.414 25 K N 2.038 122.427 120.400 -0.019 0.000 2.098 25 K HA 0.095 4.414 4.320 -0.002 0.000 0.203 25 K C 0.144 176.731 176.600 -0.021 0.000 1.051 25 K CA 0.890 57.167 56.287 -0.016 0.000 0.957 25 K CB 0.353 32.846 32.500 -0.011 0.000 0.738 25 K HN 0.587 nan 8.250 nan 0.000 0.447 26 T N -0.269 114.263 114.554 -0.036 0.000 2.933 26 T HA 0.387 4.736 4.350 -0.002 0.000 0.305 26 T C -1.874 172.778 174.700 -0.079 0.000 1.092 26 T CA -0.875 61.198 62.100 -0.046 0.000 1.008 26 T CB 1.527 70.363 68.868 -0.054 0.000 1.102 26 T HN 0.083 nan 8.240 nan 0.000 0.469 27 R N 3.049 123.519 120.500 -0.049 0.000 2.229 27 R HA 0.487 4.826 4.340 -0.002 0.000 0.332 27 R C -1.084 175.116 176.300 -0.165 0.000 0.989 27 R CA -0.426 55.636 56.100 -0.062 0.000 0.842 27 R CB 0.336 30.680 30.300 0.075 0.000 1.119 27 R HN 0.566 nan 8.270 nan 0.000 0.456 28 D N 2.476 122.543 120.400 -0.555 0.000 2.168 28 D HA 0.625 5.264 4.640 -0.002 0.000 0.246 28 D C 0.048 175.441 176.300 -1.511 0.000 1.050 28 D CA -0.092 53.150 54.000 -1.263 0.000 0.857 28 D CB 1.992 41.582 40.800 -2.016 0.000 1.169 28 D HN 0.697 nan 8.370 nan 0.000 0.453 29 G N 0.054 107.676 108.800 -1.964 0.000 2.554 29 G HA2 0.606 4.565 3.960 -0.002 0.000 0.306 29 G HA3 0.606 4.565 3.960 -0.002 0.000 0.306 29 G C -1.812 172.170 174.900 -1.530 0.000 1.320 29 G CA -0.677 43.409 45.100 -1.690 0.000 0.800 29 G HN 0.349 nan 8.290 nan 0.000 0.481 30 L N -0.642 120.105 121.223 -0.793 0.000 2.424 30 L HA 0.612 4.951 4.340 -0.002 0.000 0.258 30 L C -1.374 175.614 176.870 0.196 0.000 0.995 30 L CA -0.904 53.779 54.840 -0.262 0.000 0.821 30 L CB 2.537 44.603 42.059 0.010 0.000 1.383 30 L HN 0.636 nan 8.230 nan 0.000 0.410 31 Y N 0.441 121.096 120.300 0.593 0.000 2.468 31 Y HA 0.678 5.227 4.550 -0.002 0.000 0.342 31 Y C -0.322 175.790 175.900 0.354 0.000 1.021 31 Y CA -1.270 57.163 58.100 0.555 0.000 1.079 31 Y CB 2.609 41.520 38.460 0.753 0.000 1.226 31 Y HN 0.220 nan 8.280 nan 0.000 0.460 32 V N 2.673 122.814 119.914 0.378 0.000 2.513 32 V HA 0.533 4.652 4.120 -0.002 0.000 0.299 32 V C -1.166 174.827 176.094 -0.168 0.000 1.035 32 V CA -0.708 61.646 62.300 0.089 0.000 0.889 32 V CB 1.427 33.252 31.823 0.003 0.000 0.988 32 V HN 0.934 nan 8.190 nan 0.000 0.440 33 C N 7.910 126.953 119.300 -0.429 0.000 2.340 33 C HA 0.685 5.144 4.460 -0.002 0.000 0.323 33 C C -0.694 174.007 174.990 -0.483 0.000 1.260 33 C CA -0.828 57.657 59.018 -0.888 0.000 1.464 33 C CB -0.340 26.566 27.740 -1.391 0.000 2.156 33 C HN 0.875 nan 8.230 nan 0.000 0.476 34 L N 6.668 127.627 121.223 -0.439 0.000 2.317 34 L HA 0.695 5.034 4.340 -0.002 0.000 0.281 34 L C 0.032 176.826 176.870 -0.127 0.000 1.024 34 L CA -0.490 54.137 54.840 -0.355 0.000 0.810 34 L CB 1.245 42.880 42.059 -0.707 0.000 1.240 34 L HN 0.647 nan 8.230 nan 0.000 0.427 35 R N 2.293 122.853 120.500 0.100 0.000 2.628 35 R HA 0.540 4.879 4.340 -0.002 0.000 0.288 35 R C -1.151 175.307 176.300 0.264 0.000 0.980 35 R CA -0.785 55.398 56.100 0.139 0.000 0.891 35 R CB 2.864 33.211 30.300 0.079 0.000 1.188 35 R HN 0.559 nan 8.270 nan 0.000 0.450 36 E N 1.820 122.139 120.200 0.197 0.000 2.281 36 E HA 0.341 4.690 4.350 -0.002 0.000 0.266 36 E C 0.237 176.886 176.600 0.081 0.000 0.893 36 E CA -0.081 56.405 56.400 0.144 0.000 0.798 36 E CB 1.279 31.091 29.700 0.186 0.000 1.245 36 E HN 0.754 nan 8.360 nan 0.000 0.410 37 G N 3.373 112.202 108.800 0.047 0.000 2.622 37 G HA2 -0.504 3.455 3.960 -0.002 0.000 0.307 37 G HA3 -0.504 3.455 3.960 -0.002 0.000 0.307 37 G C 0.798 175.724 174.900 0.044 0.000 1.226 37 G CA 0.774 45.895 45.100 0.036 0.000 0.997 37 G HN 0.757 nan 8.290 nan 0.000 0.551 38 E N 1.198 121.422 120.200 0.041 0.000 2.489 38 E HA 0.277 4.626 4.350 -0.002 0.000 0.193 38 E C 1.372 178.003 176.600 0.051 0.000 1.057 38 E CA 1.369 57.794 56.400 0.041 0.000 0.866 38 E CB -0.168 29.551 29.700 0.031 0.000 0.916 38 E HN 0.762 nan 8.360 nan 0.000 0.500 39 R N 0.272 120.809 120.500 0.061 0.000 2.668 39 R HA 0.618 4.957 4.340 -0.002 0.000 0.279 39 R C -0.143 176.204 176.300 0.077 0.000 0.976 39 R CA -0.445 55.696 56.100 0.067 0.000 0.978 39 R CB 1.378 31.718 30.300 0.068 0.000 1.133 39 R HN 0.519 nan 8.270 nan 0.000 0.484 40 E N 0.063 120.311 120.200 0.080 0.000 2.408 40 E HA 0.673 5.022 4.350 -0.002 0.000 0.275 40 E C -1.119 175.523 176.600 0.069 0.000 0.935 40 E CA -1.221 55.215 56.400 0.060 0.000 0.775 40 E CB 2.313 32.058 29.700 0.075 0.000 1.277 40 E HN 0.665 nan 8.360 nan 0.000 0.455 41 G N 0.632 109.415 108.800 -0.029 0.000 2.667 41 G HA2 0.565 4.524 3.960 -0.002 0.000 0.298 41 G HA3 0.565 4.524 3.960 -0.002 0.000 0.298 41 G C -2.100 172.734 174.900 -0.109 0.000 1.377 41 G CA -0.832 44.280 45.100 0.021 0.000 0.964 41 G HN 0.394 nan 8.290 nan 0.000 0.493 42 W N -0.186 121.071 121.300 -0.072 0.000 2.799 42 W HA 0.783 5.443 4.660 -0.000 0.000 0.349 42 W C 0.351 176.814 176.519 -0.094 0.000 1.100 42 W CA -0.305 56.998 57.345 -0.070 0.000 1.174 42 W CB 2.918 32.314 29.460 -0.106 0.000 1.427 42 W HN 0.889 nan 8.180 nan 0.000 0.547 43 G N 0.447 109.369 108.800 0.204 0.000 2.677 43 G HA2 0.512 4.471 3.960 -0.002 0.000 0.291 43 G HA3 0.512 4.471 3.960 -0.002 0.000 0.291 43 G C -2.136 172.929 174.900 0.274 0.000 1.435 43 G CA -0.825 44.327 45.100 0.088 0.000 0.826 43 G HN 0.364 nan 8.290 nan 0.000 0.491 44 E N -0.391 119.961 120.200 0.253 0.000 2.187 44 E HA 0.603 4.952 4.350 -0.002 0.000 0.268 44 E C -1.219 175.577 176.600 0.326 0.000 0.896 44 E CA -0.737 55.955 56.400 0.487 0.000 0.766 44 E CB 1.591 31.635 29.700 0.572 0.000 1.142 44 E HN 0.217 nan 8.360 nan 0.000 0.408 45 I N 3.529 124.273 120.570 0.290 0.000 2.495 45 I HA 0.210 4.379 4.170 -0.002 0.000 0.277 45 I C -0.908 175.281 176.117 0.120 0.000 1.045 45 I CA -0.023 61.385 61.300 0.181 0.000 1.135 45 I CB 1.764 39.833 38.000 0.115 0.000 1.241 45 I HN 0.305 nan 8.210 nan 0.000 0.469 46 S N 6.827 122.601 115.700 0.125 0.000 2.216 46 S HA 0.357 4.826 4.470 -0.002 0.000 0.156 46 S C -2.528 172.083 174.600 0.017 0.000 1.665 46 S CA -0.970 57.236 58.200 0.009 0.000 1.262 46 S CB 0.589 63.831 63.200 0.070 0.000 1.207 46 S HN 0.289 nan 8.310 nan 0.000 0.427 47 P HA 0.109 nan 4.420 nan 0.000 0.267 47 P C -0.642 176.659 177.300 0.001 0.000 1.200 47 P CA -0.539 62.581 63.100 0.034 0.000 0.772 47 P CB 0.631 32.367 31.700 0.060 0.000 0.855 48 L N 5.788 127.026 121.223 0.025 0.000 2.265 48 L HA 0.461 4.800 4.340 -0.002 0.000 0.289 48 L C -2.435 174.501 176.870 0.109 0.000 1.033 48 L CA -2.596 52.261 54.840 0.029 0.000 0.814 48 L CB 0.706 42.755 42.059 -0.017 0.000 1.203 48 L HN 0.179 nan 8.230 nan 0.000 0.423 49 P HA 0.204 nan 4.420 nan 0.000 0.262 49 P C 0.652 178.040 177.300 0.146 0.000 1.182 49 P CA 1.021 64.169 63.100 0.081 0.000 0.761 49 P CB 0.659 32.381 31.700 0.037 0.000 0.795 50 G N 1.187 110.022 108.800 0.058 0.000 2.199 50 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.254 50 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.254 50 G C 0.504 175.235 174.900 -0.281 0.000 0.982 50 G CA 0.046 45.098 45.100 -0.080 0.000 0.632 50 G HN 0.464 nan 8.290 nan 0.000 0.529 51 F N 0.964 120.894 119.950 -0.033 0.000 2.463 51 F HA 0.404 4.931 4.527 -0.001 0.000 0.271 51 F C 1.689 177.469 175.800 -0.034 0.000 0.888 51 F CA 0.652 58.629 58.000 -0.039 0.000 1.149 51 F CB -0.183 38.791 39.000 -0.044 0.000 1.071 51 F HN 0.065 nan 8.300 nan 0.000 0.802 52 S N 2.259 118.060 115.700 0.168 0.000 2.562 52 S HA 0.012 4.481 4.470 -0.002 0.000 0.281 52 S C 1.030 175.658 174.600 0.046 0.000 1.333 52 S CA -0.407 57.843 58.200 0.083 0.000 1.052 52 S CB 1.039 64.282 63.200 0.071 0.000 0.884 52 S HN 0.211 nan 8.310 nan 0.000 0.506 53 Q N 1.165 120.982 119.800 0.029 0.000 2.083 53 Q HA -0.084 4.255 4.340 -0.002 0.000 0.198 53 Q C 0.851 176.866 176.000 0.024 0.000 0.969 53 Q CA 0.890 56.702 55.803 0.016 0.000 0.838 53 Q CB -0.110 28.633 28.738 0.010 0.000 0.900 53 Q HN 0.808 nan 8.270 nan 0.000 0.436 54 E N 2.087 122.307 120.200 0.034 0.000 2.343 54 E HA 0.124 4.473 4.350 -0.002 0.000 0.269 54 E C -0.164 176.469 176.600 0.055 0.000 1.047 54 E CA -0.118 56.306 56.400 0.040 0.000 0.874 54 E CB 0.835 30.560 29.700 0.042 0.000 1.033 54 E HN -0.020 nan 8.360 nan 0.000 0.409 55 T N -0.488 114.103 114.554 0.062 0.000 2.874 55 T HA 0.056 4.405 4.350 -0.002 0.000 0.281 55 T C 0.756 175.547 174.700 0.153 0.000 0.994 55 T CA -0.744 61.415 62.100 0.098 0.000 1.015 55 T CB 0.646 69.565 68.868 0.085 0.000 1.028 55 T HN 0.706 nan 8.240 nan 0.000 0.523 56 W N 1.680 122.947 121.300 -0.055 0.000 2.304 56 W HA -0.169 4.491 4.660 -0.001 0.000 0.315 56 W C 1.824 178.298 176.519 -0.076 0.000 1.233 56 W CA 1.927 59.219 57.345 -0.089 0.000 1.261 56 W CB -0.865 28.527 29.460 -0.115 0.000 1.150 56 W HN 0.952 nan 8.180 nan 0.000 0.494 57 E N -0.398 119.785 120.200 -0.029 0.000 2.107 57 E HA -0.174 4.175 4.350 -0.002 0.000 0.191 57 E C 1.944 178.483 176.600 -0.103 0.000 0.982 57 E CA 1.774 58.054 56.400 -0.200 0.000 0.809 57 E CB -0.541 29.061 29.700 -0.164 0.000 0.756 57 E HN 0.391 nan 8.360 nan 0.000 0.459 58 E N 0.596 120.780 120.200 -0.027 0.000 2.106 58 E HA -0.136 4.213 4.350 -0.002 0.000 0.192 58 E C 2.051 178.651 176.600 0.001 0.000 0.984 58 E CA 0.913 57.308 56.400 -0.009 0.000 0.806 58 E CB -0.129 29.578 29.700 0.012 0.000 0.750 58 E HN 0.288 nan 8.360 nan 0.000 0.458 59 A N 1.259 124.090 122.820 0.020 0.000 1.898 59 A HA -0.258 4.061 4.320 -0.002 0.000 0.216 59 A C 2.143 179.731 177.584 0.006 0.000 1.181 59 A CA 1.524 53.581 52.037 0.032 0.000 0.620 59 A CB -0.489 18.555 19.000 0.073 0.000 0.819 59 A HN 0.230 nan 8.150 nan 0.000 0.442 60 Q N -0.271 119.500 119.800 -0.049 0.000 2.096 60 Q HA -0.199 4.140 4.340 -0.002 0.000 0.204 60 Q C 2.282 178.251 176.000 -0.052 0.000 0.982 60 Q CA 2.094 57.843 55.803 -0.089 0.000 0.850 60 Q CB -0.269 28.329 28.738 -0.234 0.000 0.901 60 Q HN 0.602 nan 8.270 nan 0.000 0.422 61 S N -0.840 114.830 115.700 -0.050 0.000 2.359 61 S HA -0.133 4.336 4.470 -0.002 0.000 0.224 61 S C 1.925 176.536 174.600 0.020 0.000 1.035 61 S CA 1.471 59.658 58.200 -0.022 0.000 1.018 61 S CB -0.321 62.864 63.200 -0.026 0.000 0.876 61 S HN 0.369 nan 8.310 nan 0.000 0.448 62 V N 2.026 121.959 119.914 0.032 0.000 2.343 62 V HA -0.103 4.016 4.120 -0.002 0.000 0.247 62 V C 2.428 178.592 176.094 0.116 0.000 1.051 62 V CA 1.735 64.077 62.300 0.070 0.000 1.036 62 V CB -0.763 31.095 31.823 0.058 0.000 0.654 62 V HN 0.497 nan 8.190 nan 0.000 0.451 63 L N -0.218 121.057 121.223 0.086 0.000 1.989 63 L HA -0.155 4.184 4.340 -0.002 0.000 0.211 63 L C 2.212 179.183 176.870 0.168 0.000 1.071 63 L CA 1.936 56.849 54.840 0.121 0.000 0.749 63 L CB -0.597 41.499 42.059 0.063 0.000 0.890 63 L HN 0.194 nan 8.230 nan 0.000 0.431 64 L N -0.694 120.583 121.223 0.090 0.000 2.083 64 L HA -0.195 4.144 4.340 -0.002 0.000 0.209 64 L C 2.631 179.552 176.870 0.085 0.000 1.083 64 L CA 1.213 56.094 54.840 0.068 0.000 0.752 64 L CB -0.839 41.229 42.059 0.015 0.000 0.899 64 L HN 0.409 nan 8.230 nan 0.000 0.433 65 A N -0.915 121.961 122.820 0.094 0.000 1.930 65 A HA -0.265 4.054 4.320 -0.002 0.000 0.217 65 A C 1.996 179.647 177.584 0.110 0.000 1.175 65 A CA 1.354 53.440 52.037 0.080 0.000 0.627 65 A CB -0.956 18.088 19.000 0.074 0.000 0.815 65 A HN 0.623 nan 8.150 nan 0.000 0.443 66 W N 0.478 121.796 121.300 0.029 0.000 2.379 66 W HA -0.153 4.506 4.660 -0.001 0.000 0.307 66 W C 1.939 178.513 176.519 0.092 0.000 1.200 66 W CA 2.091 59.467 57.345 0.052 0.000 1.297 66 W CB -0.232 29.249 29.460 0.034 0.000 1.140 66 W HN 0.093 nan 8.180 nan 0.000 0.507 67 V N 1.412 121.460 119.914 0.223 0.000 2.332 67 V HA -0.372 3.747 4.120 -0.002 0.000 0.248 67 V C 2.202 178.288 176.094 -0.013 0.000 1.055 67 V CA 2.348 64.713 62.300 0.108 0.000 1.038 67 V CB -1.264 30.666 31.823 0.178 0.000 0.651 67 V HN 0.327 nan 8.190 nan 0.000 0.450 68 N N 0.650 119.339 118.700 -0.020 0.000 2.149 68 N HA -0.164 4.575 4.740 -0.002 0.000 0.188 68 N C 1.531 176.974 175.510 -0.112 0.000 1.019 68 N CA 2.033 55.055 53.050 -0.047 0.000 0.857 68 N CB -0.358 38.112 38.487 -0.029 0.000 0.997 68 N HN 0.639 nan 8.380 nan 0.000 0.426 69 N N -1.289 117.300 118.700 -0.185 0.000 2.135 69 N HA -0.075 4.664 4.740 -0.002 0.000 0.186 69 N C 1.242 176.567 175.510 -0.307 0.000 1.027 69 N CA 1.075 53.980 53.050 -0.241 0.000 0.849 69 N CB -0.311 38.017 38.487 -0.266 0.000 1.002 69 N HN 0.348 nan 8.380 nan 0.000 0.425 70 W N 1.773 122.665 121.300 -0.680 0.000 2.350 70 W HA -0.047 4.613 4.660 -0.001 0.000 0.289 70 W C 1.332 177.657 176.519 -0.322 0.000 1.215 70 W CA 1.012 57.975 57.345 -0.637 0.000 1.236 70 W CB -0.275 28.552 29.460 -1.055 0.000 1.130 70 W HN 0.022 nan 8.180 nan 0.000 0.541 71 L N 0.432 121.519 121.223 -0.228 0.000 2.187 71 L HA -0.198 4.141 4.340 -0.002 0.000 0.213 71 L C 2.524 179.176 176.870 -0.364 0.000 1.100 71 L CA 1.356 56.023 54.840 -0.288 0.000 0.765 71 L CB -0.965 41.048 42.059 -0.076 0.000 0.904 71 L HN 0.143 nan 8.230 nan 0.000 0.437 72 A N -1.042 121.591 122.820 -0.313 0.000 2.147 72 A HA 0.460 4.779 4.320 -0.002 0.000 0.211 72 A C 1.042 178.450 177.584 -0.293 0.000 1.160 72 A CA 0.828 52.713 52.037 -0.254 0.000 0.781 72 A CB 0.096 18.990 19.000 -0.177 0.000 0.842 72 A HN 0.423 nan 8.150 nan 0.000 0.475 73 G N -1.015 107.543 108.800 -0.402 0.000 2.356 73 G HA2 0.335 4.294 3.960 -0.002 0.000 0.300 73 G HA3 0.335 4.294 3.960 -0.002 0.000 0.300 73 G C -2.150 172.556 174.900 -0.324 0.000 1.331 73 G CA -0.656 44.227 45.100 -0.361 0.000 0.905 73 G HN -0.033 nan 8.290 nan 0.000 0.587 74 D N -0.173 120.116 120.400 -0.186 0.000 2.443 74 D HA 0.489 5.128 4.640 -0.002 0.000 0.239 74 D C 0.906 177.206 176.300 0.000 0.000 1.136 74 D CA 0.987 54.971 54.000 -0.026 0.000 0.879 74 D CB 0.792 41.620 40.800 0.047 0.000 1.195 74 D HN 0.970 nan 8.370 nan 0.000 0.443 75 C N -0.427 118.929 119.300 0.092 0.000 3.323 75 C HA 0.562 5.021 4.460 -0.002 0.000 0.324 75 C C -0.105 175.016 174.990 0.219 0.000 1.428 75 C CA -1.047 58.019 59.018 0.079 0.000 1.368 75 C CB 0.719 28.429 27.740 -0.050 0.000 1.731 75 C HN 0.533 nan 8.230 nan 0.000 0.455 76 E N 0.694 121.013 120.200 0.198 0.000 2.398 76 E HA 0.339 4.688 4.350 -0.002 0.000 0.263 76 E C -0.415 176.418 176.600 0.389 0.000 1.046 76 E CA -0.042 56.496 56.400 0.231 0.000 0.908 76 E CB 0.505 30.299 29.700 0.156 0.000 0.963 76 E HN 0.431 nan 8.360 nan 0.000 0.431 77 L N 3.880 125.271 121.223 0.280 0.000 2.473 77 L HA 0.131 4.470 4.340 -0.002 0.000 0.268 77 L C -1.874 175.067 176.870 0.119 0.000 1.215 77 L CA -1.689 53.252 54.840 0.170 0.000 0.823 77 L CB -0.184 41.897 42.059 0.038 0.000 1.099 77 L HN 0.347 nan 8.230 nan 0.000 0.483 78 P HA 0.032 nan 4.420 nan 0.000 0.269 78 P C -0.346 176.958 177.300 0.007 0.000 1.215 78 P CA -0.312 62.790 63.100 0.004 0.000 0.780 78 P CB 0.577 32.209 31.700 -0.112 0.000 0.898 79 Q N 0.711 120.533 119.800 0.036 0.000 2.339 79 Q HA 0.088 4.427 4.340 -0.002 0.000 0.205 79 Q C 0.881 176.897 176.000 0.027 0.000 0.925 79 Q CA 0.350 56.172 55.803 0.033 0.000 0.898 79 Q CB -0.037 28.726 28.738 0.041 0.000 1.013 79 Q HN 0.552 nan 8.270 nan 0.000 0.504 80 M N 3.981 123.596 119.600 0.025 0.000 2.303 80 M HA -0.011 4.468 4.480 -0.002 0.000 0.350 80 M C -1.624 174.693 176.300 0.028 0.000 1.518 80 M CA -1.087 54.229 55.300 0.027 0.000 1.070 80 M CB 0.770 33.387 32.600 0.029 0.000 1.910 80 M HN -0.181 nan 8.290 nan 0.000 0.458 81 P HA -0.140 nan 4.420 nan 0.000 0.216 81 P C 1.219 178.568 177.300 0.081 0.000 1.153 81 P CA 1.823 64.952 63.100 0.048 0.000 0.848 81 P CB -0.230 31.489 31.700 0.033 0.000 0.787 82 S N -0.515 115.233 115.700 0.080 0.000 2.382 82 S HA -0.110 4.359 4.470 -0.002 0.000 0.228 82 S C 2.058 176.729 174.600 0.119 0.000 1.027 82 S CA 1.555 59.830 58.200 0.126 0.000 0.991 82 S CB -1.821 61.441 63.200 0.103 0.000 0.823 82 S HN -0.015 nan 8.310 nan 0.000 0.469 83 V N 2.603 122.544 119.914 0.045 0.000 2.379 83 V HA -0.022 4.097 4.120 -0.002 0.000 0.245 83 V C 3.160 179.183 176.094 -0.118 0.000 1.044 83 V CA 1.425 63.706 62.300 -0.032 0.000 1.036 83 V CB -1.594 30.203 31.823 -0.043 0.000 0.664 83 V HN 0.651 nan 8.190 nan 0.000 0.453 84 A N -0.181 122.596 122.820 -0.071 0.000 1.908 84 A HA -0.253 4.066 4.320 -0.002 0.000 0.218 84 A C 2.156 179.716 177.584 -0.040 0.000 1.181 84 A CA 2.134 54.114 52.037 -0.096 0.000 0.627 84 A CB -0.750 18.242 19.000 -0.014 0.000 0.818 84 A HN 0.549 nan 8.150 nan 0.000 0.445 85 F N 0.772 120.681 119.950 -0.068 0.000 2.051 85 F HA -0.064 4.462 4.527 -0.002 0.000 0.296 85 F C 2.377 178.156 175.800 -0.035 0.000 1.122 85 F CA 1.799 59.781 58.000 -0.030 0.000 1.201 85 F CB -0.532 38.471 39.000 0.006 0.000 0.978 85 F HN 0.240 nan 8.300 nan 0.000 0.472 86 G N -0.162 108.487 108.800 -0.251 0.000 2.418 86 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.217 86 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.217 86 G C 1.653 176.359 174.900 -0.322 0.000 1.158 86 G CA 1.079 45.997 45.100 -0.303 0.000 0.771 86 G HN 0.350 nan 8.290 nan 0.000 0.545 87 V N 1.873 121.559 119.914 -0.379 0.000 2.343 87 V HA -0.201 3.918 4.120 -0.002 0.000 0.247 87 V C 3.289 179.116 176.094 -0.445 0.000 1.051 87 V CA 2.395 64.351 62.300 -0.574 0.000 1.036 87 V CB -0.446 30.712 31.823 -1.108 0.000 0.654 87 V HN 0.620 nan 8.190 nan 0.000 0.451 88 S N -1.293 114.201 115.700 -0.343 0.000 2.402 88 S HA -0.220 4.249 4.470 -0.002 0.000 0.229 88 S C 1.993 176.487 174.600 -0.176 0.000 1.021 88 S CA 1.590 59.669 58.200 -0.201 0.000 0.974 88 S CB -1.022 62.117 63.200 -0.101 0.000 0.800 88 S HN 0.556 nan 8.310 nan 0.000 0.484 89 C N 2.011 121.142 119.300 -0.282 0.000 2.446 89 C HA 0.214 4.673 4.460 -0.002 0.000 0.277 89 C C 3.349 178.253 174.990 -0.143 0.000 1.275 89 C CA 0.573 59.450 59.018 -0.235 0.000 1.727 89 C CB -1.679 25.819 27.740 -0.403 0.000 2.010 89 C HN 0.769 nan 8.230 nan 0.000 0.486 90 A N 0.407 123.124 122.820 -0.172 0.000 1.902 90 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 90 A C 2.089 179.599 177.584 -0.123 0.000 1.181 90 A CA 1.479 53.434 52.037 -0.136 0.000 0.623 90 A CB -0.634 18.243 19.000 -0.206 0.000 0.818 90 A HN 0.611 nan 8.150 nan 0.000 0.443 91 L N -0.793 120.349 121.223 -0.134 0.000 2.046 91 L HA -0.211 4.128 4.340 -0.002 0.000 0.208 91 L C 3.082 179.950 176.870 -0.003 0.000 1.077 91 L CA 1.113 55.927 54.840 -0.045 0.000 0.747 91 L CB -0.545 41.516 42.059 0.003 0.000 0.896 91 L HN 0.443 nan 8.230 nan 0.000 0.432 92 A N -0.274 122.534 122.820 -0.020 0.000 1.898 92 A HA -0.194 4.125 4.320 -0.002 0.000 0.216 92 A C 2.188 179.758 177.584 -0.022 0.000 1.181 92 A CA 1.439 53.470 52.037 -0.010 0.000 0.620 92 A CB -0.393 18.603 19.000 -0.005 0.000 0.819 92 A HN 0.428 nan 8.150 nan 0.000 0.442 93 E N -0.265 119.923 120.200 -0.020 0.000 2.110 93 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 93 E C 1.950 178.559 176.600 0.015 0.000 0.988 93 E CA 0.918 57.318 56.400 -0.001 0.000 0.804 93 E CB -0.274 29.446 29.700 0.034 0.000 0.745 93 E HN 0.604 nan 8.360 nan 0.000 0.458 94 L N 0.782 122.017 121.223 0.020 0.000 2.042 94 L HA -0.154 4.185 4.340 -0.002 0.000 0.210 94 L C 2.534 179.435 176.870 0.052 0.000 1.076 94 L CA 1.707 56.575 54.840 0.047 0.000 0.749 94 L CB -0.381 41.721 42.059 0.072 0.000 0.893 94 L HN 0.304 nan 8.230 nan 0.000 0.432 95 T N -5.469 109.109 114.554 0.040 0.000 3.107 95 T HA 0.016 4.365 4.350 -0.002 0.000 0.249 95 T C 0.643 175.344 174.700 0.002 0.000 1.096 95 T CA 0.186 62.306 62.100 0.033 0.000 1.012 95 T CB 0.063 68.957 68.868 0.043 0.000 0.977 95 T HN 0.234 nan 8.240 nan 0.000 0.527 96 D N 1.381 121.773 120.400 -0.014 0.000 2.870 96 D HA -0.143 4.496 4.640 -0.002 0.000 0.228 96 D C 0.939 177.185 176.300 -0.090 0.000 1.147 96 D CA 1.402 55.375 54.000 -0.045 0.000 0.757 96 D CB -1.467 39.314 40.800 -0.032 0.000 1.091 96 D HN 0.719 nan 8.370 nan 0.000 0.429 97 T N -3.243 111.250 114.554 -0.102 0.000 3.069 97 T HA 0.247 4.596 4.350 -0.002 0.000 0.252 97 T C 0.683 175.182 174.700 -0.335 0.000 1.053 97 T CA -0.467 61.532 62.100 -0.169 0.000 0.964 97 T CB 0.379 69.204 68.868 -0.072 0.000 1.005 97 T HN 0.170 nan 8.240 nan 0.000 0.532 98 L N 3.441 124.502 121.223 -0.270 0.000 2.259 98 L HA 0.545 4.884 4.340 -0.002 0.000 0.288 98 L C -2.783 173.871 176.870 -0.360 0.000 1.051 98 L CA -2.490 52.145 54.840 -0.341 0.000 0.824 98 L CB 0.642 42.630 42.059 -0.120 0.000 1.206 98 L HN -0.146 nan 8.230 nan 0.000 0.429 99 P HA 0.102 nan 4.420 nan 0.000 0.269 99 P C -0.868 176.313 177.300 -0.199 0.000 1.209 99 P CA -0.247 62.615 63.100 -0.396 0.000 0.776 99 P CB 0.396 31.774 31.700 -0.536 0.000 0.876 100 Q N 0.739 120.459 119.800 -0.133 0.000 2.417 100 Q HA 0.509 4.848 4.340 -0.002 0.000 0.241 100 Q C -0.151 175.803 176.000 -0.076 0.000 1.008 100 Q CA 0.094 55.856 55.803 -0.068 0.000 0.901 100 Q CB 0.550 29.263 28.738 -0.042 0.000 1.259 100 Q HN 0.496 nan 8.270 nan 0.000 0.489 101 A N 0.046 122.828 122.820 -0.064 0.000 2.386 101 A HA 0.675 4.994 4.320 -0.002 0.000 0.311 101 A C 0.342 177.897 177.584 -0.047 0.000 1.068 101 A CA 0.008 51.965 52.037 -0.133 0.000 0.743 101 A CB 1.416 20.184 19.000 -0.387 0.000 1.258 101 A HN 0.705 nan 8.150 nan 0.000 0.429 102 A N 2.061 124.850 122.820 -0.052 0.000 1.854 102 A HA 0.054 4.373 4.320 -0.002 0.000 0.214 102 A C 0.785 178.369 177.584 0.002 0.000 1.192 102 A CA 1.236 53.269 52.037 -0.007 0.000 0.611 102 A CB -0.497 18.494 19.000 -0.014 0.000 0.832 102 A HN 0.856 nan 8.150 nan 0.000 0.442 103 N N -1.376 117.267 118.700 -0.095 0.000 2.430 103 N HA 0.488 5.227 4.740 -0.002 0.000 0.292 103 N C -1.744 173.574 175.510 -0.322 0.000 1.051 103 N CA -0.279 52.716 53.050 -0.091 0.000 0.917 103 N CB 0.994 39.446 38.487 -0.059 0.000 1.164 103 N HN 0.288 nan 8.380 nan 0.000 0.484 104 Y N 1.775 121.938 120.300 -0.228 0.000 2.721 104 Y HA 0.339 4.888 4.550 -0.002 0.000 0.328 104 Y C 0.132 175.987 175.900 -0.075 0.000 1.003 104 Y CA -0.643 57.182 58.100 -0.457 0.000 1.275 104 Y CB 0.397 38.196 38.460 -1.102 0.000 1.097 104 Y HN 0.234 nan 8.280 nan 0.000 0.514 105 R N 1.814 122.408 120.500 0.157 0.000 2.732 105 R HA 0.942 5.281 4.340 -0.002 0.000 0.278 105 R C -0.961 175.553 176.300 0.355 0.000 0.976 105 R CA -1.236 55.013 56.100 0.247 0.000 0.963 105 R CB 1.985 32.352 30.300 0.112 0.000 1.150 105 R HN 0.548 nan 8.270 nan 0.000 0.478 106 A N 0.850 123.821 122.820 0.251 0.000 2.513 106 A HA 0.580 4.899 4.320 -0.002 0.000 0.296 106 A C -1.049 176.585 177.584 0.083 0.000 1.052 106 A CA -0.696 51.431 52.037 0.150 0.000 0.714 106 A CB 1.617 20.662 19.000 0.074 0.000 1.279 106 A HN 0.767 nan 8.150 nan 0.000 0.397 107 A N 3.834 126.689 122.820 0.059 0.000 2.522 107 A HA 0.581 4.900 4.320 -0.002 0.000 0.256 107 A C -2.302 175.289 177.584 0.011 0.000 1.086 107 A CA -0.790 51.266 52.037 0.033 0.000 0.763 107 A CB -0.688 18.330 19.000 0.029 0.000 1.024 107 A HN 0.493 nan 8.150 nan 0.000 0.502 108 P HA 0.167 nan 4.420 nan 0.000 0.267 108 P C -0.645 176.645 177.300 -0.015 0.000 1.205 108 P CA -0.168 62.927 63.100 -0.007 0.000 0.765 108 P CB 0.529 32.228 31.700 -0.001 0.000 0.828 109 L N 5.635 126.843 121.223 -0.026 0.000 2.255 109 L HA 0.332 4.671 4.340 -0.002 0.000 0.289 109 L C -0.851 176.007 176.870 -0.020 0.000 1.046 109 L CA -0.271 54.553 54.840 -0.026 0.000 0.816 109 L CB -0.162 41.873 42.059 -0.039 0.000 1.197 109 L HN 0.404 nan 8.230 nan 0.000 0.427 110 C N 5.097 124.390 119.300 -0.011 0.000 2.493 110 C HA 0.713 5.173 4.460 -0.002 0.000 0.326 110 C C 0.040 175.035 174.990 0.008 0.000 1.200 110 C CA -0.871 58.145 59.018 -0.003 0.000 1.739 110 C CB 1.232 28.971 27.740 -0.001 0.000 2.300 110 C HN 1.003 nan 8.230 nan 0.000 0.500 111 N N 0.337 119.045 118.700 0.013 0.000 3.204 111 N HA 0.703 5.442 4.740 -0.002 0.000 0.285 111 N C -0.222 175.306 175.510 0.030 0.000 1.536 111 N CA -0.037 53.032 53.050 0.031 0.000 0.832 111 N CB 1.517 40.026 38.487 0.037 0.000 1.645 111 N HN 1.137 nan 8.380 nan 0.000 0.586 112 G N 0.642 109.471 108.800 0.048 0.000 2.512 112 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.210 112 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.210 112 G C -1.263 173.646 174.900 0.016 0.000 1.295 112 G CA -0.065 45.057 45.100 0.037 0.000 0.934 112 G HN 1.019 nan 8.290 nan 0.000 0.554 113 D N 1.123 121.527 120.400 0.006 0.000 2.487 113 D HA 0.416 5.055 4.640 -0.002 0.000 0.243 113 D C -0.405 175.886 176.300 -0.015 0.000 1.154 113 D CA -0.414 53.579 54.000 -0.011 0.000 0.876 113 D CB 1.043 41.838 40.800 -0.008 0.000 1.161 113 D HN 0.098 nan 8.370 nan 0.000 0.478 114 P HA -0.129 nan 4.420 nan 0.000 0.215 114 P C 0.688 177.976 177.300 -0.020 0.000 1.157 114 P CA 0.869 63.954 63.100 -0.025 0.000 0.868 114 P CB 0.195 31.872 31.700 -0.038 0.000 0.788 115 D N -0.806 119.581 120.400 -0.021 0.000 2.149 115 D HA -0.148 4.492 4.640 -0.002 0.000 0.198 115 D C 1.525 177.817 176.300 -0.014 0.000 0.990 115 D CA 1.100 55.089 54.000 -0.018 0.000 0.839 115 D CB -0.739 40.051 40.800 -0.017 0.000 0.948 115 D HN 0.145 nan 8.370 nan 0.000 0.460 116 D N -0.130 120.263 120.400 -0.011 0.000 2.178 116 D HA -0.110 4.529 4.640 -0.002 0.000 0.202 116 D C 2.095 178.391 176.300 -0.007 0.000 0.974 116 D CA 0.247 54.242 54.000 -0.008 0.000 0.841 116 D CB -0.174 40.623 40.800 -0.005 0.000 0.953 116 D HN 0.162 nan 8.370 nan 0.000 0.478 117 L N 0.737 121.955 121.223 -0.008 0.000 2.109 117 L HA -0.015 4.324 4.340 -0.002 0.000 0.207 117 L C 2.055 178.919 176.870 -0.010 0.000 1.086 117 L CA 1.115 55.951 54.840 -0.007 0.000 0.760 117 L CB -0.470 41.586 42.059 -0.005 0.000 0.910 117 L HN -0.052 nan 8.230 nan 0.000 0.437 118 I N -1.112 119.450 120.570 -0.014 0.000 2.163 118 I HA -0.324 3.845 4.170 -0.002 0.000 0.243 118 I C 2.209 178.317 176.117 -0.015 0.000 1.085 118 I CA 0.921 62.210 61.300 -0.019 0.000 1.347 118 I CB -0.425 37.561 38.000 -0.024 0.000 1.044 118 I HN 0.248 nan 8.210 nan 0.000 0.408 119 L N 0.795 122.010 121.223 -0.012 0.000 2.042 119 L HA -0.232 4.107 4.340 -0.002 0.000 0.210 119 L C 2.443 179.309 176.870 -0.007 0.000 1.076 119 L CA 1.776 56.610 54.840 -0.009 0.000 0.749 119 L CB -1.293 40.761 42.059 -0.008 0.000 0.893 119 L HN 0.282 nan 8.230 nan 0.000 0.432 120 K N -0.226 120.171 120.400 -0.006 0.000 2.026 120 K HA -0.154 4.165 4.320 -0.002 0.000 0.208 120 K C 2.139 178.738 176.600 -0.002 0.000 1.048 120 K CA 1.286 57.571 56.287 -0.003 0.000 0.929 120 K CB -0.130 32.368 32.500 -0.003 0.000 0.713 120 K HN 0.253 nan 8.250 nan 0.000 0.439 121 L N 0.573 121.793 121.223 -0.004 0.000 2.141 121 L HA -0.075 4.264 4.340 -0.002 0.000 0.209 121 L C 2.598 179.467 176.870 -0.003 0.000 1.094 121 L CA 0.911 55.749 54.840 -0.003 0.000 0.763 121 L CB -0.438 41.617 42.059 -0.007 0.000 0.908 121 L HN 0.294 nan 8.230 nan 0.000 0.437 122 A N -0.484 122.332 122.820 -0.007 0.000 2.015 122 A HA -0.172 4.147 4.320 -0.002 0.000 0.219 122 A C 1.567 179.150 177.584 -0.002 0.000 1.163 122 A CA 1.481 53.514 52.037 -0.007 0.000 0.646 122 A CB -0.304 18.689 19.000 -0.011 0.000 0.806 122 A HN 0.302 nan 8.150 nan 0.000 0.448 123 D N -0.524 119.876 120.400 -0.000 0.000 2.319 123 D HA 0.134 4.773 4.640 -0.002 0.000 0.230 123 D C 0.247 176.551 176.300 0.007 0.000 1.094 123 D CA 0.239 54.241 54.000 0.003 0.000 0.856 123 D CB -0.123 40.678 40.800 0.002 0.000 0.915 123 D HN 0.430 nan 8.370 nan 0.000 0.517 124 M N 2.066 121.671 119.600 0.008 0.000 2.185 124 M HA 0.204 4.683 4.480 -0.002 0.000 0.357 124 M C -2.137 174.171 176.300 0.014 0.000 1.260 124 M CA -1.349 53.959 55.300 0.013 0.000 1.124 124 M CB 1.153 33.761 32.600 0.014 0.000 1.600 124 M HN -0.223 nan 8.290 nan 0.000 0.467 125 P HA 0.513 nan 4.420 nan 0.000 0.281 125 P C 0.043 177.353 177.300 0.016 0.000 1.249 125 P CA 0.123 63.232 63.100 0.015 0.000 0.810 125 P CB 1.142 32.852 31.700 0.016 0.000 1.008 126 G N 2.202 111.010 108.800 0.013 0.000 2.632 126 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.224 126 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.224 126 G C -0.515 174.390 174.900 0.009 0.000 1.341 126 G CA -0.046 45.061 45.100 0.011 0.000 0.880 126 G HN 0.937 nan 8.290 nan 0.000 0.566 127 E N 0.304 120.504 120.200 -0.000 0.000 2.344 127 E HA 0.494 4.843 4.350 -0.002 0.000 0.270 127 E C -0.096 176.506 176.600 0.003 0.000 1.021 127 E CA -0.097 56.296 56.400 -0.012 0.000 0.887 127 E CB 0.653 30.324 29.700 -0.049 0.000 0.997 127 E HN 0.522 nan 8.360 nan 0.000 0.429 128 K N 3.278 123.695 120.400 0.028 0.000 2.250 128 K HA 0.268 4.587 4.320 -0.002 0.000 0.280 128 K C -1.175 175.461 176.600 0.061 0.000 1.098 128 K CA -0.552 55.761 56.287 0.044 0.000 0.916 128 K CB 1.228 33.759 32.500 0.052 0.000 1.209 128 K HN 0.335 nan 8.250 nan 0.000 0.461 129 V N 1.926 121.859 119.914 0.030 0.000 2.588 129 V HA 0.733 4.852 4.120 -0.002 0.000 0.304 129 V C -0.553 175.545 176.094 0.006 0.000 1.042 129 V CA -0.854 61.459 62.300 0.022 0.000 0.877 129 V CB 1.683 33.506 31.823 -0.000 0.000 0.996 129 V HN 0.844 nan 8.190 nan 0.000 0.425 130 A N 4.053 126.867 122.820 -0.010 0.000 2.556 130 A HA 0.887 5.206 4.320 -0.002 0.000 0.294 130 A C -1.071 176.487 177.584 -0.043 0.000 1.091 130 A CA -0.838 51.188 52.037 -0.017 0.000 0.704 130 A CB 2.070 21.065 19.000 -0.008 0.000 1.300 130 A HN 0.769 nan 8.150 nan 0.000 0.406 131 K N 0.892 121.270 120.400 -0.036 0.000 2.270 131 K HA 0.717 5.036 4.320 -0.002 0.000 0.255 131 K C -1.740 174.845 176.600 -0.025 0.000 0.936 131 K CA -0.386 55.873 56.287 -0.046 0.000 0.809 131 K CB 1.803 34.284 32.500 -0.032 0.000 1.131 131 K HN 0.482 nan 8.250 nan 0.000 0.427 132 V N 4.138 124.039 119.914 -0.022 0.000 2.638 132 V HA 0.413 4.532 4.120 -0.002 0.000 0.306 132 V C -0.414 175.676 176.094 -0.007 0.000 1.052 132 V CA -0.982 61.319 62.300 0.001 0.000 0.885 132 V CB 1.698 33.536 31.823 0.025 0.000 0.999 132 V HN 0.796 nan 8.190 nan 0.000 0.424 133 R N 2.833 123.331 120.500 -0.002 0.000 2.490 133 R HA 0.656 4.995 4.340 -0.002 0.000 0.280 133 R C -0.620 175.677 176.300 -0.004 0.000 1.077 133 R CA -0.101 55.984 56.100 -0.025 0.000 1.065 133 R CB 1.410 31.698 30.300 -0.020 0.000 1.003 133 R HN 0.692 nan 8.270 nan 0.000 0.470 134 V N 0.128 119.994 119.914 -0.079 0.000 3.126 134 V HA 0.789 4.908 4.120 -0.002 0.000 0.314 134 V C 0.594 176.594 176.094 -0.156 0.000 1.138 134 V CA -0.032 62.240 62.300 -0.046 0.000 1.034 134 V CB 1.505 33.278 31.823 -0.083 0.000 1.075 134 V HN 0.942 nan 8.190 nan 0.000 0.442 135 G N 0.028 108.826 108.800 -0.004 0.000 2.141 135 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.231 135 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.231 135 G C 0.171 175.077 174.900 0.010 0.000 0.984 135 G CA 0.538 45.605 45.100 -0.055 0.000 0.660 135 G HN 0.870 nan 8.290 nan 0.000 0.525 136 L N -1.398 119.843 121.223 0.029 0.000 2.356 136 L HA 0.382 4.721 4.340 -0.002 0.000 0.193 136 L C 1.805 178.610 176.870 -0.108 0.000 1.087 136 L CA -0.053 54.740 54.840 -0.079 0.000 0.817 136 L CB -0.252 41.707 42.059 -0.167 0.000 1.035 136 L HN 0.211 nan 8.230 nan 0.000 0.482 137 Y N 1.150 121.492 120.300 0.070 0.000 2.279 137 Y HA -0.020 4.529 4.550 -0.002 0.000 0.350 137 Y C 0.906 176.875 175.900 0.115 0.000 1.288 137 Y CA -0.226 57.920 58.100 0.078 0.000 1.547 137 Y CB 0.101 38.604 38.460 0.072 0.000 1.381 137 Y HN 0.040 nan 8.280 nan 0.000 0.630 138 E N -0.325 120.042 120.200 0.277 0.000 2.392 138 E HA 0.199 4.548 4.350 -0.002 0.000 0.256 138 E C 0.639 177.353 176.600 0.191 0.000 1.145 138 E CA 0.177 56.690 56.400 0.187 0.000 0.929 138 E CB 0.785 30.552 29.700 0.111 0.000 0.998 138 E HN 0.764 nan 8.360 nan 0.000 0.442 139 A N 2.023 124.914 122.820 0.118 0.000 1.933 139 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 139 A C 2.121 179.766 177.584 0.101 0.000 1.175 139 A CA 1.206 53.289 52.037 0.077 0.000 0.628 139 A CB -0.529 18.344 19.000 -0.212 0.000 0.814 139 A HN 0.432 nan 8.150 nan 0.000 0.444 140 V N 0.348 120.255 119.914 -0.013 0.000 2.287 140 V HA -0.272 3.847 4.120 -0.002 0.000 0.248 140 V C 2.742 178.711 176.094 -0.208 0.000 1.053 140 V CA 2.259 64.425 62.300 -0.223 0.000 1.027 140 V CB -0.838 30.779 31.823 -0.344 0.000 0.646 140 V HN 0.602 nan 8.190 nan 0.000 0.447 141 R N 0.152 120.602 120.500 -0.083 0.000 2.073 141 R HA -0.188 4.151 4.340 -0.002 0.000 0.234 141 R C 2.060 178.368 176.300 0.014 0.000 1.134 141 R CA 2.196 58.251 56.100 -0.076 0.000 0.952 141 R CB -0.786 29.471 30.300 -0.072 0.000 0.850 141 R HN 0.531 nan 8.270 nan 0.000 0.433 142 D N -0.745 119.759 120.400 0.173 0.000 2.104 142 D HA -0.124 4.515 4.640 -0.002 0.000 0.194 142 D C 1.732 178.264 176.300 0.387 0.000 0.994 142 D CA 1.676 55.882 54.000 0.343 0.000 0.830 142 D CB -0.627 40.507 40.800 0.557 0.000 0.959 142 D HN 0.485 nan 8.370 nan 0.000 0.452 143 G N 0.459 109.419 108.800 0.265 0.000 2.418 143 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.217 143 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.217 143 G C 1.700 176.588 174.900 -0.021 0.000 1.158 143 G CA 0.584 45.603 45.100 -0.135 0.000 0.771 143 G HN 0.199 nan 8.290 nan 0.000 0.545 144 M N -0.023 119.566 119.600 -0.018 0.000 2.117 144 M HA -0.061 4.418 4.480 -0.002 0.000 0.262 144 M C 2.669 178.971 176.300 0.002 0.000 1.065 144 M CA 0.968 56.257 55.300 -0.019 0.000 1.114 144 M CB -0.308 32.224 32.600 -0.114 0.000 1.361 144 M HN 0.115 nan 8.290 nan 0.000 0.408 145 V N -0.431 119.488 119.914 0.008 0.000 2.307 145 V HA -0.189 3.930 4.120 -0.002 0.000 0.245 145 V C 2.333 178.455 176.094 0.046 0.000 1.045 145 V CA 1.382 63.689 62.300 0.013 0.000 1.024 145 V CB -0.460 31.361 31.823 -0.003 0.000 0.651 145 V HN 0.257 nan 8.190 nan 0.000 0.449 146 V N 0.653 120.629 119.914 0.102 0.000 2.332 146 V HA -0.311 3.808 4.120 -0.002 0.000 0.248 146 V C 2.332 178.461 176.094 0.058 0.000 1.055 146 V CA 2.574 64.944 62.300 0.116 0.000 1.038 146 V CB -0.969 30.994 31.823 0.233 0.000 0.651 146 V HN 0.637 nan 8.190 nan 0.000 0.450 147 N N -0.150 118.580 118.700 0.050 0.000 2.120 147 N HA -0.163 4.576 4.740 -0.002 0.000 0.188 147 N C 1.618 177.152 175.510 0.040 0.000 1.024 147 N CA 1.319 54.418 53.050 0.082 0.000 0.852 147 N CB -0.266 38.279 38.487 0.096 0.000 1.003 147 N HN 0.380 nan 8.380 nan 0.000 0.424 148 L N 0.372 121.605 121.223 0.018 0.000 2.042 148 L HA -0.058 4.281 4.340 -0.002 0.000 0.210 148 L C 1.919 178.760 176.870 -0.048 0.000 1.076 148 L CA 1.395 56.229 54.840 -0.011 0.000 0.749 148 L CB -0.401 41.652 42.059 -0.011 0.000 0.893 148 L HN 0.261 nan 8.230 nan 0.000 0.432 149 L N -1.413 119.786 121.223 -0.040 0.000 2.027 149 L HA -0.232 4.107 4.340 -0.002 0.000 0.206 149 L C 2.444 179.244 176.870 -0.117 0.000 1.074 149 L CA 1.284 56.090 54.840 -0.057 0.000 0.745 149 L CB -0.591 41.453 42.059 -0.025 0.000 0.898 149 L HN 0.282 nan 8.230 nan 0.000 0.433 150 L N -0.521 120.611 121.223 -0.152 0.000 2.141 150 L HA -0.179 4.160 4.340 -0.002 0.000 0.209 150 L C 2.533 179.067 176.870 -0.560 0.000 1.094 150 L CA 1.055 55.719 54.840 -0.293 0.000 0.763 150 L CB -0.389 41.530 42.059 -0.234 0.000 0.908 150 L HN 0.308 nan 8.230 nan 0.000 0.437 151 E N 0.384 120.261 120.200 -0.538 0.000 2.152 151 E HA -0.181 4.168 4.350 -0.002 0.000 0.192 151 E C 2.236 178.677 176.600 -0.265 0.000 0.983 151 E CA 0.984 57.065 56.400 -0.531 0.000 0.818 151 E CB 0.068 29.667 29.700 -0.169 0.000 0.758 151 E HN 0.433 nan 8.360 nan 0.000 0.467 152 A N 0.542 123.257 122.820 -0.176 0.000 1.930 152 A HA 0.003 4.322 4.320 -0.002 0.000 0.217 152 A C 1.170 178.692 177.584 -0.103 0.000 1.175 152 A CA 0.784 52.757 52.037 -0.106 0.000 0.627 152 A CB -0.011 18.945 19.000 -0.073 0.000 0.815 152 A HN 0.254 nan 8.150 nan 0.000 0.443 153 I N -0.725 119.768 120.570 -0.130 0.000 2.537 153 I HA 0.226 4.395 4.170 -0.002 0.000 0.276 153 I C -2.234 173.807 176.117 -0.126 0.000 1.063 153 I CA -1.652 59.590 61.300 -0.096 0.000 1.144 153 I CB 2.210 40.171 38.000 -0.066 0.000 1.252 153 I HN -0.030 nan 8.210 nan 0.000 0.480 154 P HA -0.164 nan 4.420 nan 0.000 0.219 154 P C 0.596 177.849 177.300 -0.080 0.000 1.146 154 P CA 1.234 64.267 63.100 -0.112 0.000 0.808 154 P CB 0.053 31.718 31.700 -0.059 0.000 0.779 155 D N -1.907 118.476 120.400 -0.029 0.000 2.368 155 D HA 0.046 4.685 4.640 -0.002 0.000 0.218 155 D C 0.309 176.676 176.300 0.110 0.000 1.112 155 D CA -0.359 53.671 54.000 0.050 0.000 0.834 155 D CB -0.698 40.147 40.800 0.074 0.000 0.953 155 D HN 0.070 nan 8.370 nan 0.000 0.505 156 L N 1.671 122.887 121.223 -0.011 0.000 2.380 156 L HA 0.270 4.609 4.340 -0.002 0.000 0.273 156 L C -0.665 176.146 176.870 -0.097 0.000 1.138 156 L CA -0.064 54.784 54.840 0.013 0.000 0.832 156 L CB 0.541 42.571 42.059 -0.049 0.000 1.124 156 L HN 0.061 nan 8.230 nan 0.000 0.454 157 H N 6.404 125.452 119.070 -0.036 0.000 2.589 157 H HA 0.394 4.949 4.556 -0.002 0.000 0.335 157 H C -0.991 174.294 175.328 -0.070 0.000 1.019 157 H CA -0.723 55.300 56.048 -0.042 0.000 1.213 157 H CB 1.616 31.358 29.762 -0.034 0.000 1.472 157 H HN 0.520 nan 8.280 nan 0.000 0.508 158 L N 3.771 124.989 121.223 -0.008 0.000 2.317 158 L HA 0.440 4.779 4.340 -0.002 0.000 0.281 158 L C 0.270 177.040 176.870 -0.166 0.000 1.024 158 L CA -0.669 54.137 54.840 -0.056 0.000 0.810 158 L CB 1.485 43.535 42.059 -0.015 0.000 1.240 158 L HN 0.418 nan 8.230 nan 0.000 0.427 159 R N 4.047 124.386 120.500 -0.268 0.000 2.312 159 R HA 0.694 5.033 4.340 -0.002 0.000 0.311 159 R C -1.055 175.119 176.300 -0.210 0.000 1.004 159 R CA -0.526 55.279 56.100 -0.493 0.000 0.902 159 R CB 1.304 31.211 30.300 -0.655 0.000 1.073 159 R HN 0.467 nan 8.270 nan 0.000 0.457 160 L N 1.203 122.343 121.223 -0.140 0.000 2.323 160 L HA 0.532 4.871 4.340 -0.002 0.000 0.265 160 L C -0.691 176.147 176.870 -0.053 0.000 1.012 160 L CA -0.952 53.852 54.840 -0.060 0.000 0.820 160 L CB 2.070 44.114 42.059 -0.025 0.000 1.334 160 L HN 0.516 nan 8.230 nan 0.000 0.427 161 D N 0.209 120.545 120.400 -0.106 0.000 2.763 161 D HA 0.437 5.076 4.640 -0.002 0.000 0.235 161 D C -0.147 175.996 176.300 -0.261 0.000 1.334 161 D CA -0.323 53.599 54.000 -0.130 0.000 0.950 161 D CB 2.311 43.079 40.800 -0.053 0.000 1.433 161 D HN 0.565 nan 8.370 nan 0.000 0.580 162 A N 3.357 125.920 122.820 -0.428 0.000 2.195 162 A HA 0.151 4.470 4.320 -0.002 0.000 0.210 162 A C 0.771 178.097 177.584 -0.430 0.000 1.165 162 A CA 0.153 51.796 52.037 -0.656 0.000 0.806 162 A CB -0.562 17.692 19.000 -1.244 0.000 0.847 162 A HN 0.764 nan 8.150 nan 0.000 0.482 163 N N -0.105 118.442 118.700 -0.255 0.000 2.714 163 N HA -0.209 4.530 4.740 -0.002 0.000 0.252 163 N C -0.067 175.344 175.510 -0.164 0.000 1.014 163 N CA 0.748 53.713 53.050 -0.143 0.000 0.735 163 N CB -1.246 37.189 38.487 -0.087 0.000 0.924 163 N HN 0.604 nan 8.380 nan 0.000 0.540 164 R N -3.190 117.196 120.500 -0.189 0.000 3.516 164 R HA -0.308 4.031 4.340 -0.002 0.000 0.271 164 R C 1.188 177.390 176.300 -0.162 0.000 1.098 164 R CA 0.642 56.656 56.100 -0.143 0.000 0.732 164 R CB -1.831 28.430 30.300 -0.064 0.000 1.152 164 R HN 0.571 nan 8.270 nan 0.000 0.455 165 A N -0.379 122.258 122.820 -0.305 0.000 1.968 165 A HA -0.065 4.254 4.320 -0.002 0.000 0.217 165 A C 0.538 178.114 177.584 -0.014 0.000 1.169 165 A CA 0.716 52.618 52.037 -0.224 0.000 0.638 165 A CB 0.045 18.827 19.000 -0.364 0.000 0.812 165 A HN 0.374 nan 8.150 nan 0.000 0.446 166 W N 0.693 121.951 121.300 -0.070 0.000 2.512 166 W HA 0.483 5.142 4.660 -0.002 0.000 0.335 166 W C 0.522 177.027 176.519 -0.023 0.000 1.088 166 W CA -0.681 56.631 57.345 -0.055 0.000 1.236 166 W CB 0.334 29.732 29.460 -0.103 0.000 1.307 166 W HN 0.195 nan 8.180 nan 0.000 0.567 167 T N -0.748 113.949 114.554 0.238 0.000 2.816 167 T HA 0.204 4.553 4.350 -0.002 0.000 0.282 167 T C -1.691 173.099 174.700 0.149 0.000 0.993 167 T CA -1.300 60.889 62.100 0.149 0.000 0.994 167 T CB 1.294 70.221 68.868 0.099 0.000 1.025 167 T HN 0.035 nan 8.240 nan 0.000 0.529 168 P HA -0.109 nan 4.420 nan 0.000 0.216 168 P C 1.774 179.135 177.300 0.102 0.000 1.154 168 P CA 0.555 63.739 63.100 0.141 0.000 0.865 168 P CB -0.033 31.736 31.700 0.116 0.000 0.789 169 L N -0.326 120.933 121.223 0.061 0.000 2.056 169 L HA -0.164 4.175 4.340 -0.002 0.000 0.207 169 L C 1.894 178.749 176.870 -0.026 0.000 1.078 169 L CA 2.090 56.947 54.840 0.028 0.000 0.749 169 L CB -0.645 41.429 42.059 0.024 0.000 0.901 169 L HN 0.008 nan 8.230 nan 0.000 0.433 170 K N -0.561 119.795 120.400 -0.073 0.000 2.097 170 K HA -0.114 4.205 4.320 -0.002 0.000 0.206 170 K C 1.974 178.241 176.600 -0.556 0.000 1.049 170 K CA 1.152 57.267 56.287 -0.288 0.000 0.933 170 K CB -0.404 31.921 32.500 -0.292 0.000 0.717 170 K HN 0.464 nan 8.250 nan 0.000 0.442 171 G N 1.290 109.898 108.800 -0.321 0.000 2.442 171 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.219 171 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.219 171 G C 1.336 176.346 174.900 0.182 0.000 1.141 171 G CA 0.607 45.624 45.100 -0.137 0.000 0.763 171 G HN 0.318 nan 8.290 nan 0.000 0.554 172 Q N -0.282 119.585 119.800 0.112 0.000 2.079 172 Q HA -0.081 4.258 4.340 -0.002 0.000 0.200 172 Q C 2.780 178.795 176.000 0.026 0.000 0.974 172 Q CA 1.351 57.199 55.803 0.076 0.000 0.840 172 Q CB -0.143 28.621 28.738 0.042 0.000 0.898 172 Q HN 0.573 nan 8.270 nan 0.000 0.430 173 Q N -0.277 119.521 119.800 -0.004 0.000 2.124 173 Q HA -0.179 4.160 4.340 -0.002 0.000 0.202 173 Q C 1.813 177.878 176.000 0.108 0.000 0.977 173 Q CA 1.364 57.197 55.803 0.049 0.000 0.850 173 Q CB -0.211 28.537 28.738 0.017 0.000 0.901 173 Q HN 0.330 nan 8.270 nan 0.000 0.429 174 F N 1.233 121.080 119.950 -0.172 0.000 2.051 174 F HA -0.199 4.326 4.527 -0.002 0.000 0.296 174 F C 2.164 178.002 175.800 0.063 0.000 1.122 174 F CA 1.568 59.497 58.000 -0.117 0.000 1.201 174 F CB -0.530 38.184 39.000 -0.476 0.000 0.978 174 F HN -0.000 nan 8.300 nan 0.000 0.472 175 A N 0.237 123.043 122.820 -0.023 0.000 1.933 175 A HA -0.248 4.071 4.320 -0.002 0.000 0.218 175 A C 2.298 179.750 177.584 -0.219 0.000 1.175 175 A CA 1.852 53.811 52.037 -0.131 0.000 0.628 175 A CB -0.966 18.048 19.000 0.025 0.000 0.814 175 A HN 0.530 nan 8.150 nan 0.000 0.444 176 K N -1.643 118.642 120.400 -0.191 0.000 2.152 176 K HA -0.180 4.139 4.320 -0.002 0.000 0.206 176 K C 1.239 177.533 176.600 -0.510 0.000 1.048 176 K CA 1.686 57.773 56.287 -0.333 0.000 0.933 176 K CB -0.277 31.992 32.500 -0.386 0.000 0.721 176 K HN 0.622 nan 8.250 nan 0.000 0.447 177 Y N -0.253 119.927 120.300 -0.199 0.000 2.511 177 Y HA 0.077 4.626 4.550 -0.001 0.000 0.279 177 Y C 0.073 175.857 175.900 -0.193 0.000 1.157 177 Y CA -0.291 57.703 58.100 -0.176 0.000 1.300 177 Y CB 0.771 39.140 38.460 -0.153 0.000 1.052 177 Y HN -0.237 nan 8.280 nan 0.000 0.529 178 V N 1.796 121.596 119.914 -0.191 0.000 2.348 178 V HA 0.060 4.179 4.120 -0.002 0.000 0.270 178 V C 0.173 176.189 176.094 -0.129 0.000 1.037 178 V CA -1.322 60.892 62.300 -0.143 0.000 0.872 178 V CB 0.570 32.266 31.823 -0.211 0.000 1.002 178 V HN 0.240 nan 8.190 nan 0.000 0.464 179 N N 8.294 126.926 118.700 -0.112 0.000 2.301 179 N HA 0.002 4.741 4.740 -0.002 0.000 0.267 179 N C -1.202 174.144 175.510 -0.273 0.000 1.304 179 N CA -1.125 51.762 53.050 -0.272 0.000 0.851 179 N CB 1.522 39.663 38.487 -0.577 0.000 1.070 179 N HN 0.320 nan 8.380 nan 0.000 0.483 180 P HA -0.109 nan 4.420 nan 0.000 0.219 180 P C 0.241 177.439 177.300 -0.170 0.000 1.146 180 P CA 1.101 64.100 63.100 -0.168 0.000 0.808 180 P CB 0.346 31.959 31.700 -0.146 0.000 0.779 181 D N -1.785 118.443 120.400 -0.287 0.000 2.348 181 D HA -0.098 4.541 4.640 -0.002 0.000 0.216 181 D C 1.110 177.343 176.300 -0.112 0.000 0.970 181 D CA 0.964 54.819 54.000 -0.241 0.000 0.889 181 D CB -0.347 40.260 40.800 -0.321 0.000 0.912 181 D HN 0.293 nan 8.370 nan 0.000 0.524 182 Y N -0.139 120.131 120.300 -0.050 0.000 2.442 182 Y HA 0.280 4.830 4.550 -0.001 0.000 0.250 182 Y C 1.997 177.869 175.900 -0.048 0.000 1.113 182 Y CA -0.546 57.520 58.100 -0.056 0.000 1.273 182 Y CB -0.168 38.259 38.460 -0.056 0.000 1.138 182 Y HN -0.146 nan 8.280 nan 0.000 0.522 183 R N 0.998 121.542 120.500 0.074 0.000 2.152 183 R HA -0.140 4.199 4.340 -0.002 0.000 0.232 183 R C 1.706 178.042 176.300 0.061 0.000 1.117 183 R CA 1.521 57.656 56.100 0.059 0.000 0.981 183 R CB -0.359 29.947 30.300 0.010 0.000 0.870 183 R HN 0.482 nan 8.270 nan 0.000 0.451 184 D N 0.406 120.834 120.400 0.046 0.000 2.263 184 D HA -0.205 4.434 4.640 -0.002 0.000 0.208 184 D C 1.204 177.526 176.300 0.037 0.000 0.971 184 D CA 1.000 55.028 54.000 0.047 0.000 0.867 184 D CB -0.142 40.684 40.800 0.042 0.000 0.929 184 D HN 0.204 nan 8.370 nan 0.000 0.492 185 R N -0.066 120.422 120.500 -0.020 0.000 2.334 185 R HA 0.301 4.640 4.340 -0.002 0.000 0.220 185 R C 0.376 176.642 176.300 -0.058 0.000 0.917 185 R CA -0.243 55.762 56.100 -0.159 0.000 1.073 185 R CB 0.392 30.487 30.300 -0.341 0.000 1.056 185 R HN 0.224 nan 8.270 nan 0.000 0.506 186 I N 1.447 122.038 120.570 0.035 0.000 2.329 186 I HA 0.017 4.186 4.170 -0.002 0.000 0.295 186 I C 1.467 177.619 176.117 0.059 0.000 1.109 186 I CA -0.223 61.113 61.300 0.061 0.000 1.297 186 I CB 1.308 39.397 38.000 0.149 0.000 1.433 186 I HN 0.138 nan 8.210 nan 0.000 0.509 187 A N 7.747 130.562 122.820 -0.007 0.000 1.908 187 A HA -0.054 4.265 4.320 -0.002 0.000 0.218 187 A C 0.608 178.258 177.584 0.111 0.000 1.181 187 A CA 1.521 53.572 52.037 0.024 0.000 0.627 187 A CB -0.206 18.731 19.000 -0.105 0.000 0.818 187 A HN 0.733 nan 8.150 nan 0.000 0.445 188 F N -5.195 114.801 119.950 0.075 0.000 2.725 188 F HA 0.600 5.127 4.527 -0.001 0.000 0.309 188 F C -1.334 174.492 175.800 0.045 0.000 1.132 188 F CA -1.448 56.582 58.000 0.049 0.000 0.957 188 F CB 0.930 39.936 39.000 0.009 0.000 1.286 188 F HN -0.060 nan 8.300 nan 0.000 0.440 189 L N 2.649 124.048 121.223 0.293 0.000 2.316 189 L HA 0.490 4.829 4.340 -0.002 0.000 0.280 189 L C -0.596 176.331 176.870 0.095 0.000 1.006 189 L CA -0.397 54.533 54.840 0.151 0.000 0.836 189 L CB 1.333 43.472 42.059 0.134 0.000 1.221 189 L HN 0.763 nan 8.230 nan 0.000 0.418 190 E N 5.303 125.569 120.200 0.110 0.000 2.324 190 E HA 0.031 4.380 4.350 -0.002 0.000 0.271 190 E C -0.349 176.193 176.600 -0.096 0.000 1.028 190 E CA -0.150 56.260 56.400 0.018 0.000 0.890 190 E CB 0.384 30.121 29.700 0.062 0.000 1.004 190 E HN 0.425 nan 8.360 nan 0.000 0.431 191 E N 2.188 122.342 120.200 -0.078 0.000 2.210 191 E HA -0.186 4.163 4.350 -0.002 0.000 0.201 191 E C -1.844 174.646 176.600 -0.184 0.000 1.339 191 E CA 0.170 56.549 56.400 -0.034 0.000 0.699 191 E CB -0.826 28.886 29.700 0.019 0.000 1.126 191 E HN 0.541 nan 8.360 nan 0.000 0.355 192 P HA -0.143 nan 4.420 nan 0.000 0.216 192 P C 0.739 177.867 177.300 -0.286 0.000 1.150 192 P CA 1.081 63.906 63.100 -0.459 0.000 0.837 192 P CB 0.303 31.637 31.700 -0.611 0.000 0.786 193 C N -0.944 118.306 119.300 -0.083 0.000 2.595 193 C HA 0.337 4.796 4.460 -0.002 0.000 0.338 193 C C 2.108 177.118 174.990 0.034 0.000 1.219 193 C CA -0.646 58.393 59.018 0.035 0.000 1.811 193 C CB 1.901 29.706 27.740 0.109 0.000 2.313 193 C HN 0.100 nan 8.230 nan 0.000 0.499 194 K N 0.200 120.631 120.400 0.050 0.000 2.097 194 K HA -0.088 4.231 4.320 -0.002 0.000 0.206 194 K C 0.914 177.538 176.600 0.040 0.000 1.049 194 K CA 1.461 57.767 56.287 0.031 0.000 0.933 194 K CB -0.147 32.375 32.500 0.036 0.000 0.717 194 K HN 0.905 nan 8.250 nan 0.000 0.442 195 T N -2.530 112.064 114.554 0.067 0.000 2.918 195 T HA 0.314 4.663 4.350 -0.002 0.000 0.286 195 T C 0.714 175.489 174.700 0.125 0.000 1.026 195 T CA -0.979 61.162 62.100 0.069 0.000 1.031 195 T CB 2.272 71.173 68.868 0.056 0.000 1.046 195 T HN -0.038 nan 8.240 nan 0.000 0.479 196 R N 0.526 121.088 120.500 0.104 0.000 2.092 196 R HA -0.065 4.274 4.340 -0.002 0.000 0.231 196 R C 1.445 177.898 176.300 0.256 0.000 1.119 196 R CA 1.486 57.700 56.100 0.191 0.000 0.970 196 R CB -0.286 29.934 30.300 -0.135 0.000 0.864 196 R HN 0.673 nan 8.270 nan 0.000 0.440 197 D N 0.696 121.181 120.400 0.142 0.000 2.117 197 D HA -0.135 4.504 4.640 -0.002 0.000 0.197 197 D C 1.386 177.787 176.300 0.168 0.000 0.987 197 D CA 1.211 55.295 54.000 0.141 0.000 0.829 197 D CB -0.232 40.618 40.800 0.085 0.000 0.961 197 D HN 0.113 nan 8.370 nan 0.000 0.460 198 D N -0.246 120.250 120.400 0.160 0.000 2.144 198 D HA -0.048 4.592 4.640 -0.002 0.000 0.200 198 D C 2.094 178.531 176.300 0.227 0.000 0.978 198 D CA 0.626 54.729 54.000 0.172 0.000 0.833 198 D CB -0.188 40.699 40.800 0.144 0.000 0.961 198 D HN 0.011 nan 8.370 nan 0.000 0.470 199 S N 0.229 116.075 115.700 0.244 0.000 2.368 199 S HA -0.087 4.382 4.470 -0.002 0.000 0.224 199 S C 1.912 176.675 174.600 0.273 0.000 1.029 199 S CA 0.696 59.045 58.200 0.247 0.000 0.988 199 S CB 0.072 63.425 63.200 0.256 0.000 0.838 199 S HN 0.244 nan 8.310 nan 0.000 0.462 200 R N 1.020 121.695 120.500 0.292 0.000 2.081 200 R HA -0.018 4.321 4.340 -0.002 0.000 0.235 200 R C 2.568 178.978 176.300 0.184 0.000 1.131 200 R CA 1.264 57.505 56.100 0.235 0.000 0.960 200 R CB -0.471 29.986 30.300 0.262 0.000 0.856 200 R HN 0.404 nan 8.270 nan 0.000 0.436 201 A N 0.810 123.743 122.820 0.187 0.000 1.898 201 A HA -0.193 4.126 4.320 -0.002 0.000 0.216 201 A C 1.948 179.629 177.584 0.162 0.000 1.181 201 A CA 1.087 53.212 52.037 0.146 0.000 0.620 201 A CB -0.659 18.423 19.000 0.137 0.000 0.819 201 A HN 0.401 nan 8.150 nan 0.000 0.442 202 F N 1.225 121.229 119.950 0.091 0.000 2.065 202 F HA -0.178 4.348 4.527 -0.002 0.000 0.298 202 F C 2.479 178.329 175.800 0.083 0.000 1.112 202 F CA 1.667 59.727 58.000 0.100 0.000 1.212 202 F CB -0.479 38.607 39.000 0.143 0.000 0.975 202 F HN 0.251 nan 8.300 nan 0.000 0.476 203 A N 0.655 123.575 122.820 0.166 0.000 1.877 203 A HA -0.196 4.123 4.320 -0.002 0.000 0.216 203 A C 2.306 179.854 177.584 -0.060 0.000 1.186 203 A CA 1.890 53.939 52.037 0.021 0.000 0.620 203 A CB -0.777 18.276 19.000 0.089 0.000 0.822 203 A HN 0.514 nan 8.150 nan 0.000 0.443 204 R N -0.560 119.936 120.500 -0.006 0.000 2.092 204 R HA -0.078 4.261 4.340 -0.002 0.000 0.231 204 R C 2.045 178.315 176.300 -0.050 0.000 1.119 204 R CA 1.562 57.655 56.100 -0.012 0.000 0.970 204 R CB -0.201 30.111 30.300 0.022 0.000 0.864 204 R HN 0.682 nan 8.270 nan 0.000 0.440 205 E N -0.663 119.493 120.200 -0.074 0.000 2.140 205 E HA -0.076 4.274 4.350 -0.002 0.000 0.191 205 E C 1.780 178.291 176.600 -0.147 0.000 0.973 205 E CA 1.504 57.854 56.400 -0.083 0.000 0.829 205 E CB 0.244 29.916 29.700 -0.046 0.000 0.781 205 E HN 0.365 nan 8.360 nan 0.000 0.466 206 T N -3.235 111.155 114.554 -0.274 0.000 3.057 206 T HA 0.219 4.568 4.350 -0.002 0.000 0.254 206 T C 1.657 176.224 174.700 -0.221 0.000 1.094 206 T CA 0.520 62.433 62.100 -0.312 0.000 1.088 206 T CB 0.581 69.095 68.868 -0.591 0.000 0.934 206 T HN 0.260 nan 8.240 nan 0.000 0.497 207 G N 1.447 110.141 108.800 -0.177 0.000 2.179 207 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.260 207 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.260 207 G C 0.026 174.888 174.900 -0.063 0.000 0.977 207 G CA 0.163 45.207 45.100 -0.095 0.000 0.641 207 G HN 0.662 nan 8.290 nan 0.000 0.533 208 I N 1.810 122.316 120.570 -0.106 0.000 2.342 208 I HA 0.534 4.703 4.170 -0.002 0.000 0.291 208 I C 1.086 177.272 176.117 0.114 0.000 1.010 208 I CA -0.287 61.038 61.300 0.042 0.000 1.308 208 I CB 1.479 39.566 38.000 0.146 0.000 1.400 208 I HN 0.291 nan 8.210 nan 0.000 0.488 209 A N 7.930 130.833 122.820 0.138 0.000 2.462 209 A HA 0.513 4.832 4.320 -0.002 0.000 0.243 209 A C -0.106 177.582 177.584 0.174 0.000 1.076 209 A CA -0.191 51.925 52.037 0.132 0.000 0.773 209 A CB 0.126 19.211 19.000 0.142 0.000 1.010 209 A HN 0.758 nan 8.150 nan 0.000 0.493 210 I N -1.095 119.513 120.570 0.064 0.000 2.863 210 I HA 0.917 5.086 4.170 -0.002 0.000 0.311 210 I C -0.041 175.954 176.117 -0.204 0.000 1.026 210 I CA -1.063 60.214 61.300 -0.039 0.000 1.077 210 I CB 2.296 40.191 38.000 -0.175 0.000 1.262 210 I HN 0.665 nan 8.210 nan 0.000 0.461 211 A N 2.562 125.213 122.820 -0.281 0.000 2.454 211 A HA 0.709 5.028 4.320 -0.002 0.000 0.302 211 A C -1.906 175.433 177.584 -0.409 0.000 1.079 211 A CA -0.604 51.177 52.037 -0.428 0.000 0.731 211 A CB 0.819 19.465 19.000 -0.590 0.000 1.299 211 A HN 0.825 nan 8.150 nan 0.000 0.413 212 W N 0.710 121.957 121.300 -0.088 0.000 2.438 212 W HA 0.533 5.192 4.660 -0.001 0.000 0.324 212 W C 0.404 176.822 176.519 -0.167 0.000 1.119 212 W CA -0.013 57.275 57.345 -0.095 0.000 1.221 212 W CB 1.538 30.960 29.460 -0.062 0.000 1.253 212 W HN 0.948 nan 8.180 nan 0.000 0.555 213 D N 0.208 120.677 120.400 0.115 0.000 2.973 213 D HA -0.049 4.590 4.640 -0.002 0.000 0.187 213 D C 1.466 177.739 176.300 -0.046 0.000 1.467 213 D CA 0.392 54.389 54.000 -0.004 0.000 1.515 213 D CB -0.189 40.615 40.800 0.007 0.000 1.182 213 D HN 0.348 nan 8.370 nan 0.000 0.213 214 E N 0.378 120.580 120.200 0.004 0.000 2.169 214 E HA -0.149 4.201 4.350 -0.002 0.000 0.202 214 E C 2.048 178.582 176.600 -0.110 0.000 1.016 214 E CA 1.808 58.198 56.400 -0.016 0.000 0.817 214 E CB -0.199 29.507 29.700 0.010 0.000 0.736 214 E HN 0.143 nan 8.360 nan 0.000 0.462 215 S N 0.117 115.739 115.700 -0.130 0.000 2.400 215 S HA -0.155 4.314 4.470 -0.002 0.000 0.232 215 S C 1.700 175.968 174.600 -0.553 0.000 1.025 215 S CA 0.799 58.839 58.200 -0.267 0.000 0.993 215 S CB -0.186 62.811 63.200 -0.339 0.000 0.808 215 S HN 0.117 nan 8.310 nan 0.000 0.478 216 L N 0.677 121.428 121.223 -0.787 0.000 2.191 216 L HA 0.004 4.343 4.340 -0.002 0.000 0.212 216 L C 2.105 178.658 176.870 -0.530 0.000 1.103 216 L CA 1.504 55.638 54.840 -1.176 0.000 0.769 216 L CB -0.300 41.298 42.059 -0.767 0.000 0.908 216 L HN 0.077 nan 8.230 nan 0.000 0.438 217 R N -0.993 119.335 120.500 -0.287 0.000 2.334 217 R HA 0.137 4.476 4.340 -0.002 0.000 0.216 217 R C 0.190 176.436 176.300 -0.090 0.000 0.905 217 R CA -0.033 55.985 56.100 -0.135 0.000 1.064 217 R CB 0.058 30.311 30.300 -0.079 0.000 1.046 217 R HN 0.338 nan 8.270 nan 0.000 0.508 218 E N 1.240 121.377 120.200 -0.106 0.000 2.366 218 E HA 0.124 4.473 4.350 -0.002 0.000 0.266 218 E C -2.292 174.297 176.600 -0.019 0.000 1.051 218 E CA -2.028 54.337 56.400 -0.059 0.000 0.884 218 E CB 0.442 30.100 29.700 -0.069 0.000 1.006 218 E HN -0.100 nan 8.360 nan 0.000 0.417 219 P HA -0.048 nan 4.420 nan 0.000 0.265 219 P C -0.786 176.510 177.300 -0.007 0.000 1.193 219 P CA 0.486 63.582 63.100 -0.006 0.000 0.765 219 P CB 0.350 32.041 31.700 -0.014 0.000 0.823 220 D N -0.839 119.562 120.400 0.001 0.000 3.006 220 D HA -0.217 4.422 4.640 -0.002 0.000 0.205 220 D C 0.026 176.296 176.300 -0.050 0.000 1.075 220 D CA 0.631 54.617 54.000 -0.025 0.000 1.000 220 D CB -2.058 38.714 40.800 -0.046 0.000 1.097 220 D HN 0.365 nan 8.370 nan 0.000 0.426 221 F N 1.554 121.405 119.950 -0.165 0.000 2.607 221 F HA 0.293 4.819 4.527 -0.001 0.000 0.374 221 F C 0.521 176.192 175.800 -0.215 0.000 1.104 221 F CA 0.506 58.355 58.000 -0.252 0.000 1.296 221 F CB 0.470 39.279 39.000 -0.319 0.000 1.085 221 F HN 0.076 nan 8.300 nan 0.000 0.584 222 A N 6.199 128.344 122.820 -1.126 0.000 2.414 222 A HA 0.608 4.927 4.320 -0.002 0.000 0.306 222 A C -1.382 175.558 177.584 -1.074 0.000 1.054 222 A CA -0.696 50.897 52.037 -0.740 0.000 0.724 222 A CB 0.453 19.241 19.000 -0.354 0.000 1.267 222 A HN 0.636 nan 8.150 nan 0.000 0.418 223 F N 1.449 121.185 119.950 -0.357 0.000 2.543 223 F HA 0.425 4.950 4.527 -0.002 0.000 0.375 223 F C 0.340 176.076 175.800 -0.106 0.000 1.075 223 F CA 0.715 58.642 58.000 -0.121 0.000 1.225 223 F CB 0.967 40.012 39.000 0.075 0.000 1.099 223 F HN 0.227 nan 8.300 nan 0.000 0.561 224 V N 2.971 122.924 119.914 0.065 0.000 2.733 224 V HA 0.606 4.725 4.120 -0.002 0.000 0.306 224 V C -0.394 175.776 176.094 0.127 0.000 1.084 224 V CA -1.277 61.058 62.300 0.057 0.000 0.905 224 V CB 1.799 33.613 31.823 -0.014 0.000 1.010 224 V HN 0.856 nan 8.190 nan 0.000 0.424 225 A N 4.560 127.442 122.820 0.102 0.000 2.362 225 A HA 0.779 5.098 4.320 -0.002 0.000 0.276 225 A C 0.029 177.665 177.584 0.087 0.000 1.153 225 A CA -0.178 51.918 52.037 0.099 0.000 0.813 225 A CB 0.179 19.225 19.000 0.076 0.000 1.081 225 A HN 0.967 nan 8.150 nan 0.000 0.507 226 E N 2.012 122.270 120.200 0.097 0.000 2.372 226 E HA 0.335 4.684 4.350 -0.002 0.000 0.279 226 E C -0.884 175.760 176.600 0.074 0.000 0.946 226 E CA -0.912 55.541 56.400 0.088 0.000 0.769 226 E CB 0.982 30.753 29.700 0.118 0.000 1.230 226 E HN 0.638 nan 8.360 nan 0.000 0.442 227 E N 0.578 120.814 120.200 0.059 0.000 2.465 227 E HA 0.134 4.483 4.350 -0.002 0.000 0.260 227 E C 0.703 177.329 176.600 0.043 0.000 0.980 227 E CA 1.690 58.116 56.400 0.044 0.000 0.927 227 E CB 0.114 29.834 29.700 0.034 0.000 0.934 227 E HN 0.846 nan 8.360 nan 0.000 0.459 228 G N 2.778 111.596 108.800 0.031 0.000 2.258 228 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.233 228 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.233 228 G C 0.040 174.936 174.900 -0.006 0.000 1.006 228 G CA 0.045 45.157 45.100 0.020 0.000 0.620 228 G HN 0.542 nan 8.290 nan 0.000 0.511 229 V N 2.400 122.305 119.914 -0.016 0.000 2.385 229 V HA 0.553 4.672 4.120 -0.002 0.000 0.269 229 V C 1.171 177.250 176.094 -0.026 0.000 1.043 229 V CA -0.322 61.920 62.300 -0.096 0.000 0.906 229 V CB 1.416 33.191 31.823 -0.080 0.000 0.995 229 V HN 0.312 nan 8.190 nan 0.000 0.467 230 R N 2.802 123.281 120.500 -0.035 0.000 2.373 230 R HA 0.575 4.914 4.340 -0.002 0.000 0.221 230 R C 0.228 176.529 176.300 0.002 0.000 0.893 230 R CA 0.460 56.575 56.100 0.025 0.000 1.049 230 R CB 1.216 31.565 30.300 0.081 0.000 1.119 230 R HN 0.716 nan 8.270 nan 0.000 0.535 231 A N 0.433 123.190 122.820 -0.105 0.000 2.610 231 A HA 0.607 4.926 4.320 -0.002 0.000 0.291 231 A C -1.067 176.394 177.584 -0.204 0.000 1.086 231 A CA -0.620 51.300 52.037 -0.196 0.000 0.677 231 A CB 1.567 20.263 19.000 -0.506 0.000 1.278 231 A HN -0.058 nan 8.150 nan 0.000 0.414 232 V N -1.379 118.462 119.914 -0.122 0.000 2.735 232 V HA 0.876 4.995 4.120 -0.002 0.000 0.310 232 V C -0.831 175.192 176.094 -0.118 0.000 1.061 232 V CA -0.803 61.479 62.300 -0.029 0.000 0.913 232 V CB 1.456 33.414 31.823 0.224 0.000 1.005 232 V HN 0.892 nan 8.190 nan 0.000 0.428 233 V N 5.395 125.240 119.914 -0.115 0.000 2.334 233 V HA 0.506 4.625 4.120 -0.002 0.000 0.281 233 V C -0.128 175.926 176.094 -0.067 0.000 1.016 233 V CA -0.212 62.027 62.300 -0.103 0.000 0.832 233 V CB 1.149 32.913 31.823 -0.099 0.000 0.999 233 V HN 0.796 nan 8.190 nan 0.000 0.439 234 I N 5.403 125.940 120.570 -0.053 0.000 2.328 234 I HA 0.391 4.560 4.170 -0.002 0.000 0.287 234 I C 0.196 176.258 176.117 -0.091 0.000 1.012 234 I CA -0.380 60.885 61.300 -0.058 0.000 1.195 234 I CB 1.171 39.148 38.000 -0.039 0.000 1.350 234 I HN 0.465 nan 8.210 nan 0.000 0.464 235 K N 7.937 128.267 120.400 -0.118 0.000 2.300 235 K HA 0.286 4.605 4.320 -0.002 0.000 0.264 235 K C -1.943 174.512 176.600 -0.241 0.000 1.083 235 K CA -1.505 54.684 56.287 -0.164 0.000 0.958 235 K CB 1.250 33.660 32.500 -0.150 0.000 1.318 235 K HN 0.222 nan 8.250 nan 0.000 0.448 236 P HA -0.183 nan 4.420 nan 0.000 0.216 236 P C 1.009 177.901 177.300 -0.680 0.000 1.153 236 P CA 1.294 64.027 63.100 -0.611 0.000 0.858 236 P CB 0.290 31.373 31.700 -1.029 0.000 0.789 237 T N -0.535 113.631 114.554 -0.647 0.000 2.803 237 T HA -0.095 4.255 4.350 -0.002 0.000 0.269 237 T C 1.428 176.065 174.700 -0.106 0.000 1.052 237 T CA 1.038 62.981 62.100 -0.262 0.000 1.136 237 T CB -0.707 68.097 68.868 -0.106 0.000 0.864 237 T HN 0.117 nan 8.240 nan 0.000 0.467 238 L N 0.239 121.389 121.223 -0.123 0.000 2.591 238 L HA 0.112 4.451 4.340 -0.002 0.000 0.228 238 L C 2.261 179.104 176.870 -0.044 0.000 1.133 238 L CA 0.553 55.362 54.840 -0.051 0.000 0.880 238 L CB -0.251 41.785 42.059 -0.039 0.000 1.033 238 L HN 0.230 nan 8.230 nan 0.000 0.450 239 T N -1.104 113.409 114.554 -0.068 0.000 3.111 239 T HA 0.466 4.815 4.350 -0.002 0.000 0.236 239 T C 0.892 175.595 174.700 0.005 0.000 0.984 239 T CA 0.713 62.788 62.100 -0.040 0.000 1.195 239 T CB 0.883 69.713 68.868 -0.064 0.000 0.929 239 T HN 0.489 nan 8.240 nan 0.000 0.431 240 G N 1.298 110.115 108.800 0.028 0.000 2.292 240 G HA2 0.173 4.133 3.960 -0.002 0.000 0.194 240 G HA3 0.173 4.133 3.960 -0.002 0.000 0.194 240 G C -0.479 174.517 174.900 0.159 0.000 1.329 240 G CA -0.241 44.908 45.100 0.082 0.000 1.100 240 G HN 0.749 nan 8.290 nan 0.000 0.470 241 S N -0.008 115.761 115.700 0.115 0.000 2.584 241 S HA 0.362 4.831 4.470 -0.002 0.000 0.270 241 S C 1.610 176.315 174.600 0.176 0.000 1.346 241 S CA 0.477 58.750 58.200 0.123 0.000 1.018 241 S CB 1.375 64.609 63.200 0.057 0.000 0.899 241 S HN 1.851 nan 8.310 nan 0.000 0.542 242 L N 1.129 122.466 121.223 0.190 0.000 2.081 242 L HA -0.096 4.243 4.340 -0.002 0.000 0.212 242 L C 2.175 179.116 176.870 0.119 0.000 1.080 242 L CA 2.053 57.013 54.840 0.200 0.000 0.754 242 L CB -1.217 40.949 42.059 0.178 0.000 0.893 242 L HN 0.829 nan 8.230 nan 0.000 0.433 243 E N -0.340 119.914 120.200 0.089 0.000 2.106 243 E HA -0.208 4.141 4.350 -0.002 0.000 0.192 243 E C 2.174 178.786 176.600 0.021 0.000 0.984 243 E CA 1.316 57.749 56.400 0.054 0.000 0.806 243 E CB -0.301 29.434 29.700 0.058 0.000 0.750 243 E HN 0.515 nan 8.360 nan 0.000 0.458 244 K N 0.599 121.020 120.400 0.036 0.000 2.057 244 K HA -0.116 4.203 4.320 -0.002 0.000 0.207 244 K C 1.911 178.509 176.600 -0.004 0.000 1.049 244 K CA 1.095 57.396 56.287 0.022 0.000 0.931 244 K CB -0.036 32.490 32.500 0.043 0.000 0.714 244 K HN -0.011 nan 8.250 nan 0.000 0.440 245 V N 1.458 121.377 119.914 0.009 0.000 2.287 245 V HA -0.266 3.853 4.120 -0.002 0.000 0.248 245 V C 2.571 178.603 176.094 -0.103 0.000 1.053 245 V CA 2.188 64.471 62.300 -0.029 0.000 1.027 245 V CB -0.586 31.245 31.823 0.012 0.000 0.646 245 V HN 0.419 nan 8.190 nan 0.000 0.447 246 R N -0.156 120.276 120.500 -0.112 0.000 2.081 246 R HA -0.233 4.106 4.340 -0.002 0.000 0.235 246 R C 2.368 178.543 176.300 -0.207 0.000 1.131 246 R CA 2.088 58.064 56.100 -0.208 0.000 0.960 246 R CB -0.230 29.945 30.300 -0.209 0.000 0.856 246 R HN 0.659 nan 8.270 nan 0.000 0.436 247 E N -0.017 120.095 120.200 -0.146 0.000 2.110 247 E HA -0.222 4.127 4.350 -0.002 0.000 0.193 247 E C 1.978 178.420 176.600 -0.263 0.000 0.988 247 E CA 1.335 57.641 56.400 -0.157 0.000 0.804 247 E CB 0.158 29.806 29.700 -0.086 0.000 0.745 247 E HN 0.453 nan 8.360 nan 0.000 0.458 248 Q N -0.333 119.307 119.800 -0.268 0.000 2.083 248 Q HA -0.112 4.227 4.340 -0.002 0.000 0.198 248 Q C 2.354 178.062 176.000 -0.487 0.000 0.969 248 Q CA 1.345 56.873 55.803 -0.457 0.000 0.838 248 Q CB 0.149 28.808 28.738 -0.132 0.000 0.900 248 Q HN 0.225 nan 8.270 nan 0.000 0.436 249 V N 1.216 120.913 119.914 -0.362 0.000 2.287 249 V HA -0.318 3.801 4.120 -0.002 0.000 0.248 249 V C 2.177 177.927 176.094 -0.572 0.000 1.053 249 V CA 1.984 63.998 62.300 -0.476 0.000 1.027 249 V CB -0.554 30.981 31.823 -0.480 0.000 0.646 249 V HN 0.377 nan 8.190 nan 0.000 0.447 250 Q N -0.650 118.904 119.800 -0.410 0.000 2.084 250 Q HA -0.180 4.159 4.340 -0.002 0.000 0.202 250 Q C 2.373 178.238 176.000 -0.226 0.000 0.978 250 Q CA 1.842 57.480 55.803 -0.276 0.000 0.844 250 Q CB -0.372 28.243 28.738 -0.205 0.000 0.898 250 Q HN 0.703 nan 8.270 nan 0.000 0.426 251 A N 0.614 123.228 122.820 -0.344 0.000 1.898 251 A HA -0.102 4.217 4.320 -0.002 0.000 0.216 251 A C 2.242 179.697 177.584 -0.215 0.000 1.181 251 A CA 1.484 53.316 52.037 -0.343 0.000 0.620 251 A CB -0.834 17.747 19.000 -0.698 0.000 0.819 251 A HN 0.422 nan 8.150 nan 0.000 0.442 252 A N -0.673 121.994 122.820 -0.255 0.000 1.883 252 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 252 A C 1.982 179.646 177.584 0.134 0.000 1.186 252 A CA 1.735 53.783 52.037 0.019 0.000 0.624 252 A CB -1.076 17.941 19.000 0.028 0.000 0.822 252 A HN 0.765 nan 8.150 nan 0.000 0.444 253 H N -1.058 117.980 119.070 -0.055 0.000 2.389 253 H HA 0.022 4.577 4.556 -0.002 0.000 0.299 253 H C 2.488 177.801 175.328 -0.024 0.000 1.081 253 H CA 0.532 56.558 56.048 -0.036 0.000 1.345 253 H CB 0.031 29.759 29.762 -0.056 0.000 1.393 253 H HN 0.574 nan 8.280 nan 0.000 0.520 254 A N 0.983 123.858 122.820 0.091 0.000 2.019 254 A HA -0.112 4.207 4.320 -0.002 0.000 0.219 254 A C 2.075 179.689 177.584 0.050 0.000 1.164 254 A CA 1.060 53.124 52.037 0.045 0.000 0.644 254 A CB -0.461 18.546 19.000 0.013 0.000 0.805 254 A HN 0.308 nan 8.150 nan 0.000 0.449 255 L N -1.188 120.077 121.223 0.070 0.000 2.611 255 L HA 0.229 4.568 4.340 -0.002 0.000 0.229 255 L C 1.523 178.439 176.870 0.077 0.000 1.137 255 L CA 0.400 55.288 54.840 0.080 0.000 0.901 255 L CB -0.144 41.984 42.059 0.116 0.000 1.098 255 L HN 0.547 nan 8.230 nan 0.000 0.456 256 G N 0.808 109.648 108.800 0.067 0.000 2.160 256 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.251 256 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.251 256 G C 0.087 175.024 174.900 0.061 0.000 1.008 256 G CA 0.028 45.156 45.100 0.046 0.000 0.724 256 G HN 0.260 nan 8.290 nan 0.000 0.514 257 L N 0.466 121.751 121.223 0.103 0.000 2.343 257 L HA 0.513 4.852 4.340 -0.002 0.000 0.275 257 L C 0.930 177.881 176.870 0.135 0.000 1.056 257 L CA -0.822 54.087 54.840 0.115 0.000 0.804 257 L CB 1.465 43.617 42.059 0.156 0.000 1.203 257 L HN 0.073 nan 8.230 nan 0.000 0.440 258 T N 1.975 116.587 114.554 0.097 0.000 2.884 258 T HA 0.409 4.758 4.350 -0.002 0.000 0.298 258 T C 0.062 174.820 174.700 0.096 0.000 0.998 258 T CA -0.376 61.789 62.100 0.107 0.000 1.124 258 T CB 1.012 69.938 68.868 0.097 0.000 0.931 258 T HN 0.643 nan 8.240 nan 0.000 0.531 259 A N 3.493 126.400 122.820 0.145 0.000 2.287 259 A HA 0.655 4.974 4.320 -0.002 0.000 0.317 259 A C -0.419 177.189 177.584 0.040 0.000 1.220 259 A CA -0.640 51.425 52.037 0.047 0.000 0.835 259 A CB 0.736 19.705 19.000 -0.052 0.000 1.180 259 A HN 0.671 nan 8.150 nan 0.000 0.500 260 V N 4.638 124.550 119.914 -0.003 0.000 2.398 260 V HA 0.289 4.409 4.120 -0.002 0.000 0.286 260 V C -0.159 175.939 176.094 0.007 0.000 1.026 260 V CA -0.621 61.698 62.300 0.030 0.000 0.868 260 V CB 1.318 33.173 31.823 0.053 0.000 0.982 260 V HN 0.710 nan 8.190 nan 0.000 0.443 261 I N 3.972 124.554 120.570 0.019 0.000 2.371 261 I HA 0.401 4.570 4.170 -0.002 0.000 0.290 261 I C 0.469 176.593 176.117 0.012 0.000 1.028 261 I CA 0.758 62.059 61.300 0.002 0.000 1.345 261 I CB 1.255 39.266 38.000 0.019 0.000 1.407 261 I HN 0.706 nan 8.210 nan 0.000 0.501 262 S N 4.458 120.144 115.700 -0.023 0.000 2.570 262 S HA 0.454 4.923 4.470 -0.002 0.000 0.286 262 S C -0.453 174.108 174.600 -0.065 0.000 1.099 262 S CA -0.451 57.732 58.200 -0.028 0.000 0.913 262 S CB 1.829 65.010 63.200 -0.032 0.000 1.085 262 S HN 0.650 nan 8.310 nan 0.000 0.480 263 S N 1.689 117.351 115.700 -0.063 0.000 2.565 263 S HA 0.390 4.859 4.470 -0.002 0.000 0.276 263 S C 0.247 174.767 174.600 -0.133 0.000 1.326 263 S CA -0.410 57.742 58.200 -0.079 0.000 1.045 263 S CB 0.597 63.752 63.200 -0.075 0.000 0.918 263 S HN 0.642 nan 8.310 nan 0.000 0.505 264 S N 4.336 119.957 115.700 -0.131 0.000 2.588 264 S HA 0.267 4.736 4.470 -0.002 0.000 0.245 264 S C -0.009 174.515 174.600 -0.126 0.000 1.021 264 S CA -0.475 57.621 58.200 -0.174 0.000 1.006 264 S CB -0.499 62.610 63.200 -0.152 0.000 0.830 264 S HN 0.751 nan 8.310 nan 0.000 0.468 265 I N 0.425 120.935 120.570 -0.100 0.000 6.214 265 I HA -0.196 3.973 4.170 -0.002 0.000 0.126 265 I C 0.047 176.169 176.117 0.007 0.000 1.821 265 I CA 0.334 61.596 61.300 -0.063 0.000 2.045 265 I CB -2.802 35.148 38.000 -0.084 0.000 3.452 265 I HN 0.288 nan 8.210 nan 0.000 0.172 266 E N 1.438 121.665 120.200 0.044 0.000 2.408 266 E HA 0.368 4.717 4.350 -0.002 0.000 0.259 266 E C 1.010 177.676 176.600 0.111 0.000 1.110 266 E CA 0.460 56.944 56.400 0.141 0.000 0.929 266 E CB 0.500 30.314 29.700 0.189 0.000 0.971 266 E HN 0.533 nan 8.360 nan 0.000 0.438 267 S N 0.544 116.335 115.700 0.152 0.000 2.587 267 S HA -0.048 4.421 4.470 -0.002 0.000 0.260 267 S C 1.315 175.936 174.600 0.035 0.000 1.353 267 S CA 0.073 58.271 58.200 -0.004 0.000 0.995 267 S CB 0.788 63.841 63.200 -0.245 0.000 0.912 267 S HN 0.589 nan 8.310 nan 0.000 0.568 268 S N 1.429 117.117 115.700 -0.020 0.000 2.387 268 S HA -0.196 4.273 4.470 -0.002 0.000 0.230 268 S C 1.798 176.440 174.600 0.070 0.000 1.035 268 S CA 1.310 59.534 58.200 0.040 0.000 1.014 268 S CB -1.089 62.111 63.200 -0.000 0.000 0.836 268 S HN 0.733 nan 8.310 nan 0.000 0.466 269 L N 1.841 123.055 121.223 -0.015 0.000 1.970 269 L HA 0.018 4.357 4.340 -0.002 0.000 0.212 269 L C 2.743 179.669 176.870 0.093 0.000 1.071 269 L CA 1.906 56.704 54.840 -0.070 0.000 0.751 269 L CB -1.181 40.681 42.059 -0.328 0.000 0.889 269 L HN 0.457 nan 8.230 nan 0.000 0.432 270 G N -0.480 108.444 108.800 0.206 0.000 2.422 270 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.218 270 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.218 270 G C 1.565 176.637 174.900 0.286 0.000 1.146 270 G CA 0.967 46.242 45.100 0.292 0.000 0.769 270 G HN 0.384 nan 8.290 nan 0.000 0.547 271 L N 1.141 122.516 121.223 0.253 0.000 2.046 271 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 271 L C 3.406 180.571 176.870 0.492 0.000 1.077 271 L CA 1.831 56.856 54.840 0.309 0.000 0.747 271 L CB -0.934 41.255 42.059 0.216 0.000 0.896 271 L HN 0.449 nan 8.230 nan 0.000 0.432 272 T N -3.304 111.520 114.554 0.451 0.000 2.788 272 T HA -0.250 4.099 4.350 -0.002 0.000 0.268 272 T C 1.745 176.628 174.700 0.304 0.000 1.044 272 T CA 1.190 63.536 62.100 0.411 0.000 1.139 272 T CB -0.298 68.694 68.868 0.207 0.000 0.867 272 T HN 0.384 nan 8.240 nan 0.000 0.454 273 Q N 0.621 120.565 119.800 0.240 0.000 2.119 273 Q HA 0.136 4.475 4.340 -0.002 0.000 0.201 273 Q C 2.493 178.636 176.000 0.239 0.000 0.972 273 Q CA 1.116 57.039 55.803 0.202 0.000 0.847 273 Q CB -0.405 28.438 28.738 0.174 0.000 0.903 273 Q HN 0.508 nan 8.270 nan 0.000 0.433 274 L N 0.194 121.588 121.223 0.285 0.000 2.083 274 L HA -0.200 4.139 4.340 -0.002 0.000 0.209 274 L C 2.496 179.470 176.870 0.174 0.000 1.083 274 L CA 0.972 55.954 54.840 0.236 0.000 0.752 274 L CB -0.617 41.563 42.059 0.203 0.000 0.899 274 L HN 0.229 nan 8.230 nan 0.000 0.433 275 A N 0.154 123.082 122.820 0.180 0.000 1.933 275 A HA -0.204 4.115 4.320 -0.002 0.000 0.218 275 A C 2.372 179.864 177.584 -0.153 0.000 1.175 275 A CA 1.473 53.512 52.037 0.005 0.000 0.628 275 A CB -0.415 18.502 19.000 -0.138 0.000 0.814 275 A HN 0.332 nan 8.150 nan 0.000 0.444 276 R N -0.661 119.778 120.500 -0.101 0.000 2.092 276 R HA 0.046 4.386 4.340 -0.002 0.000 0.231 276 R C 1.949 178.317 176.300 0.113 0.000 1.119 276 R CA 1.407 57.468 56.100 -0.065 0.000 0.970 276 R CB -0.412 29.881 30.300 -0.013 0.000 0.864 276 R HN 0.558 nan 8.270 nan 0.000 0.440 277 I N 0.534 121.214 120.570 0.183 0.000 2.226 277 I HA -0.268 3.901 4.170 -0.002 0.000 0.245 277 I C 2.555 178.774 176.117 0.170 0.000 1.100 277 I CA 1.268 62.729 61.300 0.268 0.000 1.374 277 I CB -0.349 37.792 38.000 0.235 0.000 1.057 277 I HN 0.205 nan 8.210 nan 0.000 0.413 278 A N 0.672 123.551 122.820 0.099 0.000 1.877 278 A HA -0.156 4.163 4.320 -0.002 0.000 0.216 278 A C 2.532 180.153 177.584 0.061 0.000 1.186 278 A CA 1.830 53.903 52.037 0.061 0.000 0.620 278 A CB -0.875 18.158 19.000 0.055 0.000 0.822 278 A HN 0.424 nan 8.150 nan 0.000 0.443 279 A N -1.683 121.161 122.820 0.041 0.000 1.933 279 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 279 A C 1.951 179.619 177.584 0.141 0.000 1.175 279 A CA 1.659 53.716 52.037 0.033 0.000 0.628 279 A CB -0.716 18.247 19.000 -0.062 0.000 0.814 279 A HN 0.858 nan 8.150 nan 0.000 0.444 280 W N 0.423 121.701 121.300 -0.036 0.000 2.413 280 W HA -0.005 4.653 4.660 -0.002 0.000 0.315 280 W C 1.689 178.212 176.519 0.007 0.000 1.186 280 W CA 1.678 59.015 57.345 -0.014 0.000 1.326 280 W CB -0.652 28.801 29.460 -0.013 0.000 1.153 280 W HN 0.198 nan 8.180 nan 0.000 0.489 281 L N 0.090 121.235 121.223 -0.131 0.000 2.416 281 L HA 0.110 4.449 4.340 -0.002 0.000 0.216 281 L C 1.071 177.883 176.870 -0.097 0.000 1.098 281 L CA 1.450 56.083 54.840 -0.345 0.000 0.840 281 L CB -0.729 41.056 42.059 -0.458 0.000 0.981 281 L HN 0.027 nan 8.230 nan 0.000 0.462 282 T N -4.141 110.415 114.554 0.003 0.000 3.585 282 T HA 0.270 4.620 4.350 -0.002 0.000 0.252 282 T C -1.913 172.829 174.700 0.069 0.000 1.382 282 T CA -1.316 60.836 62.100 0.087 0.000 1.584 282 T CB 0.584 69.498 68.868 0.077 0.000 0.892 282 T HN -0.124 nan 8.240 nan 0.000 0.671 283 P HA -0.001 nan 4.420 nan 0.000 0.220 283 P C 0.352 177.670 177.300 0.029 0.000 1.148 283 P CA 1.018 64.145 63.100 0.045 0.000 0.803 283 P CB 0.187 31.915 31.700 0.048 0.000 0.782 284 D N -0.815 119.598 120.400 0.023 0.000 2.342 284 D HA 0.075 4.714 4.640 -0.002 0.000 0.221 284 D C -0.027 176.285 176.300 0.020 0.000 1.101 284 D CA 0.489 54.494 54.000 0.008 0.000 0.837 284 D CB 0.144 40.934 40.800 -0.016 0.000 0.938 284 D HN 0.123 nan 8.370 nan 0.000 0.508 285 T N 1.247 115.828 114.554 0.044 0.000 2.864 285 T HA 0.384 4.733 4.350 -0.002 0.000 0.299 285 T C 0.647 175.387 174.700 0.067 0.000 1.011 285 T CA -0.533 61.606 62.100 0.065 0.000 0.975 285 T CB 1.542 70.467 68.868 0.095 0.000 0.962 285 T HN -0.082 nan 8.240 nan 0.000 0.448 286 I N 6.599 127.207 120.570 0.063 0.000 2.668 286 I HA 0.128 4.297 4.170 -0.002 0.000 0.285 286 I C -1.565 174.605 176.117 0.089 0.000 1.168 286 I CA -1.314 60.027 61.300 0.069 0.000 1.424 286 I CB 0.430 38.464 38.000 0.057 0.000 1.377 286 I HN 0.338 nan 8.210 nan 0.000 0.560 287 P HA 0.140 nan 4.420 nan 0.000 0.279 287 P C -0.048 177.307 177.300 0.092 0.000 1.252 287 P CA -0.515 62.642 63.100 0.096 0.000 0.811 287 P CB 0.860 32.620 31.700 0.100 0.000 1.035 288 G N 1.686 110.532 108.800 0.076 0.000 3.209 288 G HA2 0.350 4.309 3.960 -0.002 0.000 0.274 288 G HA3 0.350 4.309 3.960 -0.002 0.000 0.274 288 G C 0.473 175.382 174.900 0.015 0.000 0.850 288 G CA -0.336 44.794 45.100 0.050 0.000 1.907 288 G HN 0.391 nan 8.290 nan 0.000 0.591 289 L N 0.281 121.512 121.223 0.015 0.000 2.857 289 L HA 0.210 4.549 4.340 -0.002 0.000 0.249 289 L C 0.593 177.364 176.870 -0.165 0.000 1.172 289 L CA -0.205 54.612 54.840 -0.038 0.000 0.980 289 L CB 0.656 42.755 42.059 0.065 0.000 1.299 289 L HN 0.195 nan 8.230 nan 0.000 0.535 290 D N 1.056 121.380 120.400 -0.126 0.000 2.801 290 D HA 0.020 4.659 4.640 -0.002 0.000 0.232 290 D C 1.267 177.469 176.300 -0.164 0.000 1.128 290 D CA 0.248 54.146 54.000 -0.170 0.000 1.003 290 D CB 0.305 41.047 40.800 -0.097 0.000 1.110 290 D HN 0.226 nan 8.370 nan 0.000 0.477 291 T N -2.282 112.154 114.554 -0.197 0.000 3.043 291 T HA 0.015 4.364 4.350 -0.002 0.000 0.272 291 T C 1.587 176.183 174.700 -0.173 0.000 0.990 291 T CA -0.345 61.662 62.100 -0.156 0.000 0.897 291 T CB -0.111 68.682 68.868 -0.125 0.000 1.111 291 T HN 0.135 nan 8.240 nan 0.000 0.529 292 L N 2.342 123.411 121.223 -0.257 0.000 2.083 292 L HA 0.093 4.432 4.340 -0.002 0.000 0.209 292 L C 1.325 178.091 176.870 -0.173 0.000 1.083 292 L CA 1.838 56.534 54.840 -0.240 0.000 0.752 292 L CB -0.654 41.177 42.059 -0.379 0.000 0.899 292 L HN 0.115 nan 8.230 nan 0.000 0.433 293 D N -0.606 119.693 120.400 -0.169 0.000 2.363 293 D HA -0.031 4.608 4.640 -0.002 0.000 0.226 293 D C 1.982 178.230 176.300 -0.086 0.000 1.020 293 D CA 0.575 54.507 54.000 -0.115 0.000 0.892 293 D CB 0.060 40.797 40.800 -0.105 0.000 0.900 293 D HN 0.419 nan 8.370 nan 0.000 0.531 294 L N -0.628 120.543 121.223 -0.087 0.000 2.554 294 L HA 0.111 4.450 4.340 -0.002 0.000 0.226 294 L C 0.991 177.827 176.870 -0.056 0.000 1.137 294 L CA 0.429 55.230 54.840 -0.066 0.000 0.863 294 L CB -0.143 41.877 42.059 -0.066 0.000 0.985 294 L HN -0.119 nan 8.230 nan 0.000 0.451 295 M N -1.242 118.319 119.600 -0.064 0.000 2.578 295 M HA 0.231 4.710 4.480 -0.002 0.000 0.321 295 M C 0.400 176.669 176.300 -0.051 0.000 1.182 295 M CA -0.244 55.023 55.300 -0.054 0.000 0.965 295 M CB 2.120 34.682 32.600 -0.064 0.000 1.694 295 M HN -0.115 nan 8.290 nan 0.000 0.461 296 Q N 0.309 120.084 119.800 -0.041 0.000 2.424 296 Q HA 0.348 4.687 4.340 -0.002 0.000 0.204 296 Q C -0.224 175.751 176.000 -0.041 0.000 0.933 296 Q CA 0.086 55.867 55.803 -0.036 0.000 0.929 296 Q CB 0.701 29.425 28.738 -0.024 0.000 1.037 296 Q HN 0.717 nan 8.270 nan 0.000 0.511 297 A N 0.371 123.158 122.820 -0.054 0.000 2.604 297 A HA 0.433 4.752 4.320 -0.002 0.000 0.295 297 A C -1.352 176.179 177.584 -0.088 0.000 1.067 297 A CA -0.828 51.170 52.037 -0.064 0.000 0.683 297 A CB 1.289 20.253 19.000 -0.061 0.000 1.281 297 A HN 0.048 nan 8.150 nan 0.000 0.407 298 Q N 0.333 120.080 119.800 -0.088 0.000 2.256 298 Q HA 0.577 4.916 4.340 -0.002 0.000 0.232 298 Q C -0.874 175.040 176.000 -0.143 0.000 0.965 298 Q CA -0.392 55.347 55.803 -0.107 0.000 0.908 298 Q CB 1.093 29.783 28.738 -0.080 0.000 1.209 298 Q HN 0.675 nan 8.270 nan 0.000 0.489 299 Q N 0.294 119.986 119.800 -0.181 0.000 2.289 299 Q HA 0.350 4.690 4.340 -0.002 0.000 0.270 299 Q C -0.230 175.604 176.000 -0.276 0.000 1.038 299 Q CA -0.437 55.241 55.803 -0.208 0.000 0.812 299 Q CB 2.467 31.061 28.738 -0.240 0.000 1.300 299 Q HN 0.567 nan 8.270 nan 0.000 0.427 300 V N -0.318 119.413 119.914 -0.304 0.000 0.542 300 V HA -0.364 3.755 4.120 -0.002 0.000 0.092 300 V C 0.120 175.952 176.094 -0.437 0.000 2.107 300 V CA 1.876 63.904 62.300 -0.453 0.000 3.514 300 V CB -0.836 30.538 31.823 -0.748 0.000 0.805 300 V HN 0.818 nan 8.190 nan 0.000 0.840 301 R N 0.838 121.092 120.500 -0.411 0.000 2.445 301 R HA 0.625 4.964 4.340 -0.002 0.000 0.308 301 R C -0.197 175.981 176.300 -0.203 0.000 0.961 301 R CA -0.712 55.195 56.100 -0.322 0.000 0.862 301 R CB 1.706 31.812 30.300 -0.324 0.000 1.144 301 R HN 0.490 nan 8.270 nan 0.000 0.447 302 R N 1.347 121.738 120.500 -0.182 0.000 2.410 302 R HA 0.168 4.507 4.340 -0.002 0.000 0.288 302 R C -0.267 175.967 176.300 -0.111 0.000 1.051 302 R CA -0.418 55.611 56.100 -0.118 0.000 1.021 302 R CB 1.311 31.532 30.300 -0.131 0.000 1.032 302 R HN 0.483 nan 8.270 nan 0.000 0.481 303 W N 6.386 127.574 121.300 -0.186 0.000 2.388 303 W HA 0.184 4.842 4.660 -0.003 0.000 0.308 303 W C -2.351 174.046 176.519 -0.203 0.000 1.263 303 W CA -2.515 54.713 57.345 -0.194 0.000 1.286 303 W CB 0.819 30.229 29.460 -0.084 0.000 1.294 303 W HN 0.398 nan 8.180 nan 0.000 0.493 304 P HA 0.112 nan 4.420 nan 0.000 0.267 304 P C 0.655 177.915 177.300 -0.066 0.000 1.205 304 P CA 1.333 64.246 63.100 -0.313 0.000 0.765 304 P CB 0.744 32.161 31.700 -0.471 0.000 0.828 305 G N 1.786 110.590 108.800 0.007 0.000 2.232 305 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.226 305 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.226 305 G C 0.458 175.421 174.900 0.107 0.000 0.996 305 G CA 0.169 45.311 45.100 0.071 0.000 0.626 305 G HN 0.787 nan 8.290 nan 0.000 0.509 306 S N 1.034 116.828 115.700 0.157 0.000 2.549 306 S HA 0.472 4.941 4.470 -0.002 0.000 0.279 306 S C 1.679 176.298 174.600 0.032 0.000 1.321 306 S CA 1.180 59.438 58.200 0.097 0.000 1.054 306 S CB 0.913 64.176 63.200 0.105 0.000 0.899 306 S HN 1.168 nan 8.310 nan 0.000 0.497 307 T N 3.501 118.060 114.554 0.010 0.000 3.122 307 T HA 0.297 4.646 4.350 -0.002 0.000 0.250 307 T C 0.596 175.286 174.700 -0.016 0.000 1.067 307 T CA -0.259 61.838 62.100 -0.006 0.000 0.966 307 T CB -0.462 68.403 68.868 -0.006 0.000 1.002 307 T HN 0.487 nan 8.240 nan 0.000 0.542 308 L N 2.966 124.177 121.223 -0.021 0.000 2.461 308 L HA 0.315 4.654 4.340 -0.002 0.000 0.272 308 L C -1.704 175.145 176.870 -0.035 0.000 1.197 308 L CA -2.081 52.740 54.840 -0.032 0.000 0.836 308 L CB 0.223 42.257 42.059 -0.043 0.000 1.105 308 L HN 0.096 nan 8.230 nan 0.000 0.477 309 P HA 0.067 nan 4.420 nan 0.000 0.270 309 P C -0.974 176.294 177.300 -0.052 0.000 1.223 309 P CA -0.206 62.871 63.100 -0.039 0.000 0.785 309 P CB 0.919 32.600 31.700 -0.033 0.000 0.923 310 V N 2.490 122.369 119.914 -0.058 0.000 2.384 310 V HA 0.163 4.282 4.120 -0.002 0.000 0.287 310 V C 0.387 176.436 176.094 -0.075 0.000 1.020 310 V CA -0.836 61.417 62.300 -0.078 0.000 0.850 310 V CB 1.815 33.585 31.823 -0.089 0.000 0.987 310 V HN 0.249 nan 8.190 nan 0.000 0.436 311 V N 5.075 124.937 119.914 -0.086 0.000 2.455 311 V HA 0.288 4.407 4.120 -0.002 0.000 0.273 311 V C 0.464 176.500 176.094 -0.096 0.000 1.045 311 V CA -0.445 61.810 62.300 -0.074 0.000 0.976 311 V CB 0.898 32.680 31.823 -0.069 0.000 0.993 311 V HN 0.815 nan 8.190 nan 0.000 0.475 312 E N 2.697 122.852 120.200 -0.076 0.000 2.314 312 E HA 0.180 4.529 4.350 -0.002 0.000 0.262 312 E C 1.150 177.697 176.600 -0.088 0.000 1.093 312 E CA -0.402 55.941 56.400 -0.096 0.000 0.908 312 E CB 1.841 31.500 29.700 -0.068 0.000 1.091 312 E HN 0.342 nan 8.360 nan 0.000 0.425 313 V N 1.755 121.595 119.914 -0.122 0.000 2.332 313 V HA -0.312 3.808 4.120 -0.002 0.000 0.248 313 V C 1.555 177.634 176.094 -0.024 0.000 1.055 313 V CA 3.010 65.226 62.300 -0.140 0.000 1.038 313 V CB -0.657 31.098 31.823 -0.113 0.000 0.651 313 V HN 0.756 nan 8.190 nan 0.000 0.450 314 D N 0.509 120.923 120.400 0.024 0.000 2.309 314 D HA -0.037 4.602 4.640 -0.002 0.000 0.212 314 D C 1.656 178.004 176.300 0.081 0.000 0.968 314 D CA 1.302 55.346 54.000 0.074 0.000 0.882 314 D CB -0.310 40.524 40.800 0.056 0.000 0.918 314 D HN 0.527 nan 8.370 nan 0.000 0.503 315 A N -0.055 122.800 122.820 0.057 0.000 2.238 315 A HA 0.272 4.591 4.320 -0.002 0.000 0.210 315 A C 0.787 178.438 177.584 0.111 0.000 1.179 315 A CA -0.236 51.843 52.037 0.070 0.000 0.827 315 A CB -0.229 18.795 19.000 0.040 0.000 0.856 315 A HN 0.229 nan 8.150 nan 0.000 0.488 316 L N 0.256 121.565 121.223 0.143 0.000 2.375 316 L HA 0.277 4.616 4.340 -0.002 0.000 0.271 316 L C 0.592 177.651 176.870 0.316 0.000 1.107 316 L CA -0.546 54.438 54.840 0.239 0.000 0.806 316 L CB 0.928 43.134 42.059 0.245 0.000 1.146 316 L HN 0.323 nan 8.230 nan 0.000 0.447 317 E N 2.717 123.104 120.200 0.310 0.000 2.366 317 E HA 0.094 4.443 4.350 -0.002 0.000 0.266 317 E C -0.775 176.000 176.600 0.292 0.000 1.015 317 E CA -0.366 56.186 56.400 0.253 0.000 0.906 317 E CB 0.605 30.420 29.700 0.191 0.000 0.979 317 E HN 0.415 nan 8.360 nan 0.000 0.443 318 R N 4.444 125.056 120.500 0.186 0.000 2.407 318 R HA 0.293 4.632 4.340 -0.002 0.000 0.303 318 R C 0.690 176.977 176.300 -0.021 0.000 0.981 318 R CA -0.463 55.654 56.100 0.029 0.000 0.905 318 R CB 1.016 31.316 30.300 -0.000 0.000 1.099 318 R HN 0.603 nan 8.270 nan 0.000 0.459 319 L N 2.283 123.456 121.223 -0.085 0.000 2.556 319 L HA 0.254 4.594 4.340 -0.002 0.000 0.226 319 L C 0.390 177.219 176.870 -0.069 0.000 1.089 319 L CA 0.422 55.223 54.840 -0.065 0.000 0.864 319 L CB 0.127 42.145 42.059 -0.068 0.000 1.067 319 L HN 0.424 nan 8.230 nan 0.000 0.477 320 L N 0.000 121.166 121.223 -0.095 0.000 2.949 320 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 320 L CA 0.000 54.798 54.840 -0.069 0.000 0.813 320 L CB 0.000 42.013 42.059 -0.077 0.000 0.961 320 L HN 0.000 nan 8.230 nan 0.000 0.502