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 1xcp_1_B DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCDP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVLGDV VCGGWAMPIR ENKAQEIYIV DATA SEQUENCE CSGEMMAMYA ANNISKGIVK YANSGSVRLG GLICNSRNTD REDELIIALA DATA SEQUENCE NKLGTQMIHF VPRDNVVQRA EIRRMTVIEY DPKAKQADEY RALARKVVDN DATA SEQUENCE KLLVIPNPIT MDELEELLME FGIMEVEDES IVGKTAEEV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.419 177.584 -0.276 0.000 1.274 1 A CA 0.000 51.932 52.037 -0.175 0.000 0.836 1 A CB 0.000 18.903 19.000 -0.162 0.000 0.831 2 M N 2.228 121.700 119.600 -0.213 0.000 2.194 2 M HA 0.382 4.862 4.480 0.000 0.000 0.347 2 M C -0.600 175.596 176.300 -0.174 0.000 1.439 2 M CA 0.186 55.346 55.300 -0.233 0.000 1.131 2 M CB 0.164 32.669 32.600 -0.159 0.000 1.733 2 M HN 0.347 nan 8.290 nan 0.000 0.467 3 R N 3.652 124.040 120.500 -0.187 0.000 2.445 3 R HA 0.333 4.673 4.340 0.000 0.000 0.308 3 R C -0.993 175.310 176.300 0.004 0.000 0.961 3 R CA -0.568 55.517 56.100 -0.026 0.000 0.862 3 R CB 1.619 31.992 30.300 0.121 0.000 1.144 3 R HN 0.608 nan 8.270 nan 0.000 0.447 4 Q N 2.803 122.605 119.800 0.004 0.000 2.465 4 Q HA 0.254 4.594 4.340 0.000 0.000 0.237 4 Q C -0.840 175.226 176.000 0.111 0.000 1.051 4 Q CA -0.537 55.293 55.803 0.045 0.000 0.874 4 Q CB 0.875 29.619 28.738 0.009 0.000 1.207 4 Q HN 0.632 nan 8.270 nan 0.000 0.508 5 C N 0.655 120.003 119.300 0.080 0.000 2.281 5 C HA 0.868 5.328 4.460 0.000 0.000 0.325 5 C C 0.641 175.864 174.990 0.389 0.000 1.282 5 C CA -1.267 57.849 59.018 0.162 0.000 1.640 5 C CB -0.082 27.677 27.740 0.032 0.000 2.288 5 C HN 0.780 nan 8.230 nan 0.000 0.507 6 A N 4.163 127.249 122.820 0.443 0.000 2.309 6 A HA 0.731 5.051 4.320 0.000 0.000 0.298 6 A C -0.042 177.854 177.584 0.520 0.000 1.165 6 A CA -0.368 51.981 52.037 0.521 0.000 0.821 6 A CB 0.143 19.456 19.000 0.523 0.000 1.102 6 A HN 0.815 nan 8.150 nan 0.000 0.500 7 I N 3.572 124.378 120.570 0.394 0.000 2.395 7 I HA 0.174 4.344 4.170 0.000 0.000 0.282 7 I C -0.590 175.619 176.117 0.152 0.000 1.107 7 I CA -0.243 61.228 61.300 0.285 0.000 1.210 7 I CB -1.268 36.832 38.000 0.166 0.000 1.456 7 I HN 0.555 nan 8.210 nan 0.000 0.504 8 Y N 2.971 123.357 120.300 0.143 0.000 2.295 8 Y HA 0.664 5.214 4.550 0.000 0.000 0.331 8 Y C 1.264 177.192 175.900 0.046 0.000 1.311 8 Y CA 0.470 58.619 58.100 0.082 0.000 1.430 8 Y CB 1.423 39.925 38.460 0.070 0.000 1.339 8 Y HN 0.623 nan 8.280 nan 0.000 0.552 9 G N 1.253 110.150 108.800 0.162 0.000 2.352 9 G HA2 0.081 4.041 3.960 0.000 0.000 0.305 9 G HA3 0.081 4.041 3.960 0.000 0.000 0.305 9 G C -1.703 173.198 174.900 0.001 0.000 1.537 9 G CA -1.234 43.913 45.100 0.078 0.000 0.959 9 G HN 0.583 nan 8.290 nan 0.000 0.668 10 K N 0.231 120.633 120.400 0.002 0.000 2.469 10 K HA 0.393 4.713 4.320 0.000 0.000 0.274 10 K C 0.951 177.513 176.600 -0.064 0.000 0.983 10 K CA 0.397 56.666 56.287 -0.030 0.000 0.974 10 K CB 0.250 32.750 32.500 0.001 0.000 0.913 10 K HN 1.062 nan 8.250 nan 0.000 0.493 11 G N 1.021 109.764 108.800 -0.094 0.000 2.334 11 G HA2 0.372 4.332 3.960 0.000 0.000 0.261 11 G HA3 0.372 4.332 3.960 0.000 0.000 0.261 11 G C 0.804 175.667 174.900 -0.061 0.000 1.257 11 G CA 0.194 45.236 45.100 -0.098 0.000 0.935 11 G HN 0.960 nan 8.290 nan 0.000 0.480 12 G N 2.004 110.771 108.800 -0.056 0.000 2.307 12 G HA2 -0.302 3.658 3.960 0.000 0.000 0.210 12 G HA3 -0.302 3.658 3.960 0.000 0.000 0.210 12 G C 1.422 176.300 174.900 -0.036 0.000 1.005 12 G CA 0.319 45.394 45.100 -0.042 0.000 0.634 12 G HN 0.626 nan 8.290 nan 0.000 0.496 13 I N 0.804 121.354 120.570 -0.034 0.000 2.076 13 I HA 0.191 4.361 4.170 0.000 0.000 0.237 13 I C 2.366 178.463 176.117 -0.033 0.000 1.059 13 I CA 2.355 63.637 61.300 -0.031 0.000 1.317 13 I CB -0.284 37.702 38.000 -0.023 0.000 1.037 13 I HN 0.705 nan 8.210 nan 0.000 0.398 14 G N -0.917 107.866 108.800 -0.029 0.000 4.616 14 G HA2 0.030 3.990 3.960 0.000 0.000 0.214 14 G HA3 0.030 3.990 3.960 0.000 0.000 0.214 14 G C 0.839 175.729 174.900 -0.017 0.000 0.653 14 G CA -0.307 44.780 45.100 -0.021 0.000 0.816 14 G HN 0.059 nan 8.290 nan 0.000 0.601 15 K N 1.126 121.512 120.400 -0.024 0.000 1.998 15 K HA -0.197 4.123 4.320 0.000 0.000 0.228 15 K C 2.577 179.153 176.600 -0.040 0.000 1.053 15 K CA 2.176 58.446 56.287 -0.027 0.000 0.988 15 K CB -0.424 32.051 32.500 -0.042 0.000 0.735 15 K HN 0.212 nan 8.250 nan 0.000 0.448 16 S N 0.492 116.165 115.700 -0.045 0.000 2.365 16 S HA -0.165 4.305 4.470 0.000 0.000 0.225 16 S C 2.114 176.673 174.600 -0.069 0.000 1.039 16 S CA 2.077 60.246 58.200 -0.052 0.000 1.033 16 S CB -0.515 62.658 63.200 -0.045 0.000 0.887 16 S HN 0.391 nan 8.310 nan 0.000 0.447 17 T N 1.460 115.979 114.554 -0.059 0.000 2.942 17 T HA -0.017 4.333 4.350 0.000 0.000 0.265 17 T C 2.029 176.672 174.700 -0.095 0.000 1.062 17 T CA 1.375 63.428 62.100 -0.079 0.000 1.139 17 T CB -0.438 68.409 68.868 -0.035 0.000 0.883 17 T HN 0.407 nan 8.240 nan 0.000 0.468 18 T N 1.944 116.494 114.554 -0.007 0.000 2.698 18 T HA -0.086 4.264 4.350 0.000 0.000 0.260 18 T C 2.357 177.014 174.700 -0.072 0.000 1.044 18 T CA 1.618 63.772 62.100 0.090 0.000 1.149 18 T CB -0.690 68.217 68.868 0.065 0.000 0.864 18 T HN 0.363 nan 8.240 nan 0.000 0.419 19 T N 2.568 117.040 114.554 -0.136 0.000 2.684 19 T HA -0.134 4.216 4.350 0.000 0.000 0.267 19 T C 2.159 176.690 174.700 -0.282 0.000 1.036 19 T CA 1.193 63.138 62.100 -0.259 0.000 1.148 19 T CB -0.360 68.397 68.868 -0.185 0.000 0.863 19 T HN 0.436 nan 8.240 nan 0.000 0.436 20 Q N 0.667 120.348 119.800 -0.197 0.000 2.124 20 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 20 Q C 2.155 178.029 176.000 -0.209 0.000 0.977 20 Q CA 1.319 57.021 55.803 -0.169 0.000 0.850 20 Q CB -0.271 28.393 28.738 -0.124 0.000 0.901 20 Q HN 0.575 nan 8.270 nan 0.000 0.429 21 N N 0.273 118.775 118.700 -0.330 0.000 2.354 21 N HA -0.034 4.706 4.740 0.000 0.000 0.179 21 N C 1.661 176.984 175.510 -0.312 0.000 1.021 21 N CA 0.206 52.969 53.050 -0.478 0.000 0.887 21 N CB 0.123 37.896 38.487 -1.191 0.000 0.974 21 N HN 0.140 nan 8.380 nan 0.000 0.437 22 L N 0.306 121.383 121.223 -0.243 0.000 2.005 22 L HA -0.104 4.236 4.340 0.000 0.000 0.207 22 L C 1.684 178.415 176.870 -0.231 0.000 1.072 22 L CA 1.109 55.829 54.840 -0.200 0.000 0.744 22 L CB -0.215 41.646 42.059 -0.330 0.000 0.895 22 L HN 0.018 nan 8.230 nan 0.000 0.433 23 V N 0.437 120.170 119.914 -0.301 0.000 2.490 23 V HA -0.261 3.859 4.120 0.000 0.000 0.250 23 V C 2.800 178.863 176.094 -0.053 0.000 1.061 23 V CA 1.590 63.778 62.300 -0.187 0.000 1.064 23 V CB -0.896 30.819 31.823 -0.181 0.000 0.670 23 V HN 0.597 nan 8.190 nan 0.000 0.461 24 A N -0.155 122.641 122.820 -0.040 0.000 1.930 24 A HA -0.014 4.306 4.320 0.000 0.000 0.217 24 A C 2.390 180.018 177.584 0.073 0.000 1.175 24 A CA 1.769 53.851 52.037 0.074 0.000 0.627 24 A CB -0.570 18.488 19.000 0.096 0.000 0.815 24 A HN 0.545 nan 8.150 nan 0.000 0.443 25 A N -0.805 122.023 122.820 0.013 0.000 1.929 25 A HA 0.066 4.386 4.320 0.000 0.000 0.216 25 A C 2.042 179.639 177.584 0.021 0.000 1.176 25 A CA 1.537 53.590 52.037 0.025 0.000 0.628 25 A CB -0.461 18.549 19.000 0.016 0.000 0.816 25 A HN 0.460 nan 8.150 nan 0.000 0.444 26 L N -0.430 120.795 121.223 0.004 0.000 2.093 26 L HA 0.021 4.361 4.340 0.000 0.000 0.208 26 L C 2.674 179.581 176.870 0.062 0.000 1.085 26 L CA 1.905 56.767 54.840 0.037 0.000 0.755 26 L CB -0.692 41.387 42.059 0.033 0.000 0.904 26 L HN 0.346 nan 8.230 nan 0.000 0.435 27 A N -1.604 121.237 122.820 0.035 0.000 2.016 27 A HA -0.156 4.165 4.320 0.000 0.000 0.217 27 A C 2.269 179.834 177.584 -0.031 0.000 1.162 27 A CA 1.209 53.243 52.037 -0.004 0.000 0.662 27 A CB -0.460 18.503 19.000 -0.062 0.000 0.812 27 A HN 0.512 nan 8.150 nan 0.000 0.450 28 E N -0.013 120.189 120.200 0.003 0.000 2.107 28 E HA -0.103 4.247 4.350 0.000 0.000 0.191 28 E C 1.326 177.938 176.600 0.020 0.000 0.982 28 E CA 1.092 57.504 56.400 0.019 0.000 0.809 28 E CB -0.123 29.617 29.700 0.066 0.000 0.756 28 E HN 0.800 nan 8.360 nan 0.000 0.459 29 M N -1.730 117.887 119.600 0.030 0.000 3.443 29 M HA 0.394 4.874 4.480 0.000 0.000 0.228 29 M C 0.691 177.015 176.300 0.040 0.000 1.227 29 M CA 0.388 55.709 55.300 0.034 0.000 1.321 29 M CB 0.214 32.838 32.600 0.040 0.000 1.134 29 M HN 0.065 nan 8.290 nan 0.000 0.567 30 G N 1.256 110.070 108.800 0.023 0.000 2.212 30 G HA2 -0.236 3.724 3.960 0.000 0.000 0.267 30 G HA3 -0.236 3.724 3.960 0.000 0.000 0.267 30 G C -0.165 174.754 174.900 0.033 0.000 1.002 30 G CA 0.311 45.421 45.100 0.017 0.000 0.729 30 G HN 0.583 nan 8.290 nan 0.000 0.517 31 K N 0.226 120.666 120.400 0.066 0.000 2.201 31 K HA 0.365 4.685 4.320 0.000 0.000 0.278 31 K C 0.322 176.973 176.600 0.085 0.000 1.027 31 K CA -0.721 55.628 56.287 0.103 0.000 0.909 31 K CB 1.404 34.047 32.500 0.239 0.000 1.062 31 K HN 0.053 nan 8.250 nan 0.000 0.465 32 K N 2.969 123.400 120.400 0.052 0.000 2.312 32 K HA 0.261 4.581 4.320 0.000 0.000 0.287 32 K C -0.661 175.988 176.600 0.082 0.000 1.062 32 K CA -0.332 55.978 56.287 0.038 0.000 0.934 32 K CB 0.553 33.056 32.500 0.004 0.000 1.027 32 K HN 0.298 nan 8.250 nan 0.000 0.478 33 V N 4.336 124.313 119.914 0.106 0.000 3.007 33 V HA 0.483 4.603 4.120 0.000 0.000 0.311 33 V C -0.425 175.740 176.094 0.119 0.000 1.120 33 V CA -1.041 61.359 62.300 0.167 0.000 0.980 33 V CB 2.257 34.255 31.823 0.292 0.000 1.033 33 V HN 0.775 nan 8.190 nan 0.000 0.429 34 M N 3.446 123.118 119.600 0.120 0.000 2.321 34 M HA 0.697 5.177 4.480 0.000 0.000 0.315 34 M C -2.031 174.319 176.300 0.084 0.000 1.052 34 M CA -0.616 54.734 55.300 0.083 0.000 0.936 34 M CB 1.585 34.228 32.600 0.072 0.000 1.639 34 M HN 0.592 nan 8.290 nan 0.000 0.433 35 I N 5.408 126.015 120.570 0.061 0.000 2.330 35 I HA 0.378 4.548 4.170 0.000 0.000 0.289 35 I C -0.591 175.517 176.117 -0.014 0.000 1.001 35 I CA -0.475 60.852 61.300 0.045 0.000 1.193 35 I CB 1.431 39.453 38.000 0.037 0.000 1.345 35 I HN 0.318 nan 8.210 nan 0.000 0.461 36 V N 5.121 124.982 119.914 -0.089 0.000 2.472 36 V HA 0.783 4.903 4.120 0.000 0.000 0.290 36 V C 0.627 176.721 176.094 -0.000 0.000 1.037 36 V CA -0.560 61.695 62.300 -0.075 0.000 0.908 36 V CB 1.494 33.180 31.823 -0.228 0.000 0.985 36 V HN 0.880 nan 8.190 nan 0.000 0.454 37 G N 1.852 110.672 108.800 0.033 0.000 2.470 37 G HA2 0.487 4.447 3.960 0.000 0.000 0.320 37 G HA3 0.487 4.447 3.960 0.000 0.000 0.320 37 G C 0.003 174.954 174.900 0.085 0.000 1.245 37 G CA -0.291 44.839 45.100 0.049 0.000 0.935 37 G HN 0.838 nan 8.290 nan 0.000 0.476 38 C N 0.934 120.306 119.300 0.121 0.000 3.642 38 C HA 0.270 4.730 4.460 0.000 0.000 0.305 38 C C 0.431 175.582 174.990 0.269 0.000 1.492 38 C CA -0.985 58.151 59.018 0.195 0.000 1.809 38 C CB -0.440 27.470 27.740 0.283 0.000 2.639 38 C HN 0.589 nan 8.230 nan 0.000 0.672 39 D N 3.791 124.284 120.400 0.155 0.000 2.443 39 D HA 0.074 4.715 4.640 0.000 0.000 0.239 39 D C -1.965 174.419 176.300 0.139 0.000 1.136 39 D CA -0.177 53.897 54.000 0.124 0.000 0.879 39 D CB 0.796 41.614 40.800 0.030 0.000 1.195 39 D HN 0.205 nan 8.370 nan 0.000 0.443 40 P HA 0.072 nan 4.420 nan 0.000 0.235 40 P C -0.752 176.584 177.300 0.059 0.000 1.720 40 P CA 0.329 63.495 63.100 0.110 0.000 1.003 40 P CB 0.013 31.794 31.700 0.135 0.000 1.968 41 K N -0.455 119.972 120.400 0.045 0.000 2.931 41 K HA 0.442 4.762 4.320 0.000 0.000 0.292 41 K C -0.070 176.541 176.600 0.018 0.000 1.077 41 K CA -0.668 55.633 56.287 0.023 0.000 0.829 41 K CB 0.085 32.593 32.500 0.013 0.000 1.488 41 K HN -0.186 nan 8.250 nan 0.000 0.358 42 A N 0.850 123.674 122.820 0.007 0.000 2.275 42 A HA -0.032 4.288 4.320 0.000 0.000 0.212 42 A C 1.223 178.807 177.584 -0.001 0.000 1.201 42 A CA 0.951 52.990 52.037 0.003 0.000 0.843 42 A CB -0.386 18.613 19.000 -0.001 0.000 0.873 42 A HN 0.797 nan 8.150 nan 0.000 0.492 43 D N 0.467 120.865 120.400 -0.004 0.000 2.221 43 D HA -0.143 4.497 4.640 0.000 0.000 0.204 43 D C 1.259 177.549 176.300 -0.017 0.000 0.982 43 D CA 1.573 55.565 54.000 -0.013 0.000 0.857 43 D CB -0.430 40.360 40.800 -0.017 0.000 0.934 43 D HN 0.320 nan 8.370 nan 0.000 0.475 44 S N -0.382 115.312 115.700 -0.011 0.000 2.515 44 S HA -0.067 4.403 4.470 0.000 0.000 0.231 44 S C 1.954 176.546 174.600 -0.015 0.000 0.987 44 S CA 1.387 59.578 58.200 -0.014 0.000 0.936 44 S CB -0.030 63.169 63.200 -0.001 0.000 0.766 44 S HN 0.670 nan 8.310 nan 0.000 0.528 45 T N -0.677 113.872 114.554 -0.007 0.000 2.964 45 T HA 0.229 4.580 4.350 0.000 0.000 0.249 45 T C 1.559 176.262 174.700 0.006 0.000 1.000 45 T CA -0.071 62.028 62.100 -0.001 0.000 0.992 45 T CB -0.149 68.721 68.868 0.003 0.000 1.087 45 T HN 0.238 nan 8.240 nan 0.000 0.489 46 R N 1.518 122.019 120.500 0.002 0.000 2.227 46 R HA -0.186 4.154 4.340 0.000 0.000 0.246 46 R C 2.009 178.328 176.300 0.031 0.000 1.119 46 R CA 2.320 58.426 56.100 0.010 0.000 0.930 46 R CB -1.060 29.235 30.300 -0.008 0.000 0.912 46 R HN 0.478 nan 8.270 nan 0.000 0.435 47 L N 0.321 121.547 121.223 0.006 0.000 2.349 47 L HA -0.152 4.189 4.340 0.000 0.000 0.220 47 L C 2.320 179.247 176.870 0.095 0.000 1.130 47 L CA 0.924 55.766 54.840 0.004 0.000 0.791 47 L CB -0.242 41.780 42.059 -0.062 0.000 0.918 47 L HN 0.389 nan 8.230 nan 0.000 0.444 48 I N -1.045 119.588 120.570 0.106 0.000 2.585 48 I HA -0.162 4.008 4.170 0.000 0.000 0.254 48 I C 2.074 178.264 176.117 0.121 0.000 1.129 48 I CA 0.681 62.073 61.300 0.152 0.000 1.455 48 I CB 0.047 38.104 38.000 0.095 0.000 1.111 48 I HN 0.135 nan 8.210 nan 0.000 0.433 49 L N -0.383 120.887 121.223 0.078 0.000 2.341 49 L HA -0.008 4.332 4.340 0.000 0.000 0.214 49 L C 0.763 177.633 176.870 -0.000 0.000 1.115 49 L CA 0.377 55.209 54.840 -0.013 0.000 0.820 49 L CB -0.482 41.582 42.059 0.007 0.000 0.944 49 L HN 0.308 nan 8.230 nan 0.000 0.452 50 H N -1.459 117.604 119.070 -0.011 0.000 3.179 50 H HA -0.150 4.406 4.556 -0.000 0.000 0.250 50 H C 0.784 176.100 175.328 -0.021 0.000 1.142 50 H CA 0.253 56.286 56.048 -0.024 0.000 1.165 50 H CB -2.355 27.395 29.762 -0.019 0.000 1.253 50 H HN 0.489 nan 8.280 nan 0.000 0.325 51 S N -0.650 115.099 115.700 0.083 0.000 2.586 51 S HA 0.455 4.925 4.470 0.000 0.000 0.274 51 S C 1.489 176.101 174.600 0.021 0.000 1.281 51 S CA -0.377 57.846 58.200 0.037 0.000 1.035 51 S CB 2.989 66.199 63.200 0.017 0.000 0.962 51 S HN 0.184 nan 8.310 nan 0.000 0.512 52 K N 2.211 122.617 120.400 0.009 0.000 2.002 52 K HA 0.178 4.498 4.320 0.000 0.000 0.209 52 K C 0.461 177.060 176.600 -0.003 0.000 1.048 52 K CA 1.563 57.850 56.287 -0.001 0.000 0.930 52 K CB -0.488 32.010 32.500 -0.004 0.000 0.714 52 K HN 0.943 nan 8.250 nan 0.000 0.438 53 A N 0.692 123.511 122.820 -0.002 0.000 2.414 53 A HA 0.289 4.609 4.320 0.000 0.000 0.286 53 A C -1.164 176.417 177.584 -0.004 0.000 1.073 53 A CA -0.690 51.346 52.037 -0.003 0.000 0.727 53 A CB 0.968 19.966 19.000 -0.004 0.000 1.215 53 A HN 0.271 nan 8.150 nan 0.000 0.430 54 Q N 1.881 121.679 119.800 -0.004 0.000 2.395 54 Q HA 0.056 4.396 4.340 0.000 0.000 0.271 54 Q C -0.401 175.590 176.000 -0.014 0.000 1.026 54 Q CA 0.012 55.810 55.803 -0.008 0.000 0.900 54 Q CB 0.420 29.154 28.738 -0.007 0.000 1.266 54 Q HN 0.768 nan 8.270 nan 0.000 0.430 55 N N 2.838 121.526 118.700 -0.020 0.000 2.399 55 N HA 0.025 4.765 4.740 0.000 0.000 0.259 55 N C -0.249 175.235 175.510 -0.043 0.000 1.160 55 N CA 0.061 53.094 53.050 -0.028 0.000 0.946 55 N CB 0.742 39.212 38.487 -0.028 0.000 1.156 55 N HN 0.584 nan 8.380 nan 0.000 0.489 56 T N -0.120 114.410 114.554 -0.040 0.000 2.828 56 T HA 0.247 4.597 4.350 0.000 0.000 0.290 56 T C 1.760 176.411 174.700 -0.082 0.000 1.019 56 T CA -0.541 61.528 62.100 -0.051 0.000 1.031 56 T CB 0.819 69.669 68.868 -0.030 0.000 1.001 56 T HN 0.297 nan 8.240 nan 0.000 0.531 57 I N 0.886 121.390 120.570 -0.111 0.000 2.286 57 I HA -0.101 4.069 4.170 0.000 0.000 0.245 57 I C 2.792 178.841 176.117 -0.113 0.000 1.104 57 I CA 0.948 62.148 61.300 -0.166 0.000 1.397 57 I CB -0.308 37.555 38.000 -0.229 0.000 1.072 57 I HN 0.654 nan 8.210 nan 0.000 0.417 58 M N 0.427 119.981 119.600 -0.076 0.000 2.213 58 M HA -0.241 4.239 4.480 0.000 0.000 0.263 58 M C 2.229 178.504 176.300 -0.042 0.000 1.062 58 M CA 1.743 57.012 55.300 -0.052 0.000 1.105 58 M CB -0.515 32.063 32.600 -0.037 0.000 1.385 58 M HN 0.297 nan 8.290 nan 0.000 0.417 59 E N -0.050 120.125 120.200 -0.041 0.000 2.107 59 E HA -0.152 4.198 4.350 0.000 0.000 0.191 59 E C 1.562 178.140 176.600 -0.036 0.000 0.982 59 E CA 0.865 57.245 56.400 -0.032 0.000 0.809 59 E CB 0.055 29.738 29.700 -0.028 0.000 0.756 59 E HN 0.484 nan 8.360 nan 0.000 0.459 60 M N -0.013 119.555 119.600 -0.054 0.000 2.494 60 M HA 0.183 4.663 4.480 0.000 0.000 0.232 60 M C 1.721 177.991 176.300 -0.049 0.000 1.137 60 M CA 0.144 55.413 55.300 -0.052 0.000 1.012 60 M CB 0.730 33.288 32.600 -0.071 0.000 1.567 60 M HN 0.161 nan 8.290 nan 0.000 0.486 61 A N 0.521 123.313 122.820 -0.048 0.000 1.897 61 A HA 0.079 4.399 4.320 0.000 0.000 0.215 61 A C 2.295 179.868 177.584 -0.018 0.000 1.181 61 A CA 1.764 53.780 52.037 -0.034 0.000 0.620 61 A CB -0.445 18.535 19.000 -0.034 0.000 0.821 61 A HN 0.466 nan 8.150 nan 0.000 0.443 62 A N -0.649 122.161 122.820 -0.017 0.000 1.975 62 A HA 0.120 4.440 4.320 0.000 0.000 0.215 62 A C 1.347 178.926 177.584 -0.009 0.000 1.170 62 A CA 1.050 53.080 52.037 -0.010 0.000 0.656 62 A CB -0.162 18.832 19.000 -0.010 0.000 0.821 62 A HN 0.343 nan 8.150 nan 0.000 0.449 63 E N -0.432 119.761 120.200 -0.012 0.000 2.424 63 E HA 0.499 4.849 4.350 0.000 0.000 0.237 63 E C 0.463 177.059 176.600 -0.007 0.000 1.381 63 E CA 0.575 56.969 56.400 -0.010 0.000 1.587 63 E CB 0.050 29.742 29.700 -0.013 0.000 1.398 63 E HN 0.524 nan 8.360 nan 0.000 0.439 64 A N -1.728 121.091 122.820 -0.003 0.000 2.642 64 A HA 0.464 4.784 4.320 0.000 0.000 0.164 64 A C 1.597 179.186 177.584 0.007 0.000 1.594 64 A CA 0.380 52.420 52.037 0.005 0.000 1.137 64 A CB -0.325 18.680 19.000 0.009 0.000 1.353 64 A HN 0.369 nan 8.150 nan 0.000 0.450 65 G N -0.293 108.509 108.800 0.004 0.000 4.655 65 G HA2 -0.226 3.734 3.960 0.000 0.000 0.220 65 G HA3 -0.226 3.734 3.960 0.000 0.000 0.220 65 G C 0.428 175.333 174.900 0.008 0.000 1.403 65 G CA 0.780 45.883 45.100 0.005 0.000 0.931 65 G HN 1.357 nan 8.290 nan 0.000 0.654 66 T N 1.600 116.163 114.554 0.015 0.000 2.797 66 T HA 0.532 4.882 4.350 0.000 0.000 0.279 66 T C 1.688 176.411 174.700 0.038 0.000 0.991 66 T CA 0.193 62.307 62.100 0.024 0.000 0.979 66 T CB 2.073 70.956 68.868 0.025 0.000 0.943 66 T HN 1.360 nan 8.240 nan 0.000 0.444 67 V N 0.549 120.490 119.914 0.046 0.000 2.568 67 V HA -0.121 4.000 4.120 0.000 0.000 0.253 67 V C 1.983 178.181 176.094 0.173 0.000 1.072 67 V CA 1.305 63.650 62.300 0.075 0.000 1.084 67 V CB -0.619 31.245 31.823 0.069 0.000 0.676 67 V HN 0.701 nan 8.190 nan 0.000 0.469 68 E N 1.054 121.331 120.200 0.129 0.000 2.265 68 E HA -0.189 4.161 4.350 0.000 0.000 0.196 68 E C 1.732 178.396 176.600 0.106 0.000 0.996 68 E CA 1.652 58.120 56.400 0.113 0.000 0.832 68 E CB -0.376 29.353 29.700 0.047 0.000 0.756 68 E HN 0.783 nan 8.360 nan 0.000 0.491 69 D N 0.063 120.521 120.400 0.097 0.000 2.312 69 D HA 0.005 4.645 4.640 0.000 0.000 0.211 69 D C 0.365 176.727 176.300 0.103 0.000 0.964 69 D CA 0.274 54.319 54.000 0.074 0.000 0.877 69 D CB 0.154 40.982 40.800 0.047 0.000 0.924 69 D HN 0.061 nan 8.370 nan 0.000 0.515 70 L N 0.770 122.101 121.223 0.180 0.000 2.436 70 L HA 0.267 4.607 4.340 0.000 0.000 0.265 70 L C 0.848 177.903 176.870 0.307 0.000 1.168 70 L CA -0.402 54.556 54.840 0.197 0.000 0.815 70 L CB 0.799 42.924 42.059 0.110 0.000 1.109 70 L HN -0.162 nan 8.230 nan 0.000 0.462 71 E N 0.288 120.620 120.200 0.219 0.000 2.961 71 E HA 0.337 4.687 4.350 0.000 0.000 0.254 71 E C 0.723 177.486 176.600 0.273 0.000 1.192 71 E CA -0.517 56.000 56.400 0.195 0.000 1.069 71 E CB 0.499 30.253 29.700 0.090 0.000 1.338 71 E HN 0.375 nan 8.360 nan 0.000 0.596 72 L N 0.382 121.700 121.223 0.159 0.000 2.249 72 L HA -0.009 4.331 4.340 0.000 0.000 0.207 72 L C 1.644 178.563 176.870 0.082 0.000 1.090 72 L CA 0.751 55.677 54.840 0.143 0.000 0.802 72 L CB -0.146 41.962 42.059 0.082 0.000 0.947 72 L HN 0.378 nan 8.230 nan 0.000 0.453 73 E N 0.711 120.944 120.200 0.054 0.000 2.016 73 E HA -0.206 4.144 4.350 0.000 0.000 0.190 73 E C 1.662 178.272 176.600 0.017 0.000 0.985 73 E CA 1.479 57.897 56.400 0.029 0.000 0.802 73 E CB -0.359 29.353 29.700 0.020 0.000 0.762 73 E HN 0.534 nan 8.360 nan 0.000 0.448 74 D N 0.004 120.414 120.400 0.018 0.000 2.263 74 D HA -0.117 4.523 4.640 0.000 0.000 0.208 74 D C 1.627 177.912 176.300 -0.026 0.000 0.971 74 D CA 0.568 54.567 54.000 -0.001 0.000 0.867 74 D CB -0.245 40.557 40.800 0.003 0.000 0.929 74 D HN 0.123 nan 8.370 nan 0.000 0.492 75 V N -0.717 119.177 119.914 -0.034 0.000 3.085 75 V HA 0.201 4.321 4.120 0.000 0.000 0.245 75 V C 0.239 176.302 176.094 -0.052 0.000 1.114 75 V CA 0.464 62.711 62.300 -0.089 0.000 1.108 75 V CB 0.164 31.857 31.823 -0.218 0.000 0.798 75 V HN 0.320 nan 8.190 nan 0.000 0.471 76 L N -1.049 120.170 121.223 -0.006 0.000 2.436 76 L HA 0.710 5.050 4.340 0.000 0.000 0.268 76 L C -1.010 175.868 176.870 0.012 0.000 0.974 76 L CA -0.460 54.384 54.840 0.007 0.000 0.826 76 L CB 1.823 43.900 42.059 0.031 0.000 1.291 76 L HN -0.169 nan 8.230 nan 0.000 0.406 77 K N 2.539 122.942 120.400 0.005 0.000 2.435 77 K HA 0.902 5.222 4.320 0.000 0.000 0.251 77 K C -1.133 175.467 176.600 0.000 0.000 0.954 77 K CA -0.898 55.389 56.287 0.001 0.000 0.820 77 K CB 2.516 35.012 32.500 -0.008 0.000 1.292 77 K HN 0.891 nan 8.250 nan 0.000 0.436 78 A N 1.361 124.178 122.820 -0.004 0.000 2.260 78 A HA 0.619 4.939 4.320 0.000 0.000 0.314 78 A C 0.278 177.849 177.584 -0.022 0.000 1.257 78 A CA -0.235 51.797 52.037 -0.008 0.000 0.871 78 A CB 0.864 19.858 19.000 -0.009 0.000 1.166 78 A HN 0.842 nan 8.150 nan 0.000 0.522 79 G N 0.531 109.320 108.800 -0.019 0.000 3.372 79 G HA2 0.354 4.314 3.960 0.000 0.000 0.178 79 G HA3 0.354 4.314 3.960 0.000 0.000 0.178 79 G C 0.129 175.029 174.900 0.001 0.000 1.817 79 G CA -0.317 44.758 45.100 -0.043 0.000 0.996 79 G HN 0.795 nan 8.290 nan 0.000 0.559 80 Y N 0.999 121.248 120.300 -0.085 0.000 2.597 80 Y HA 0.332 4.882 4.550 0.000 0.000 0.336 80 Y C 1.349 177.246 175.900 -0.004 0.000 1.216 80 Y CA 0.751 58.836 58.100 -0.025 0.000 1.463 80 Y CB 0.697 39.184 38.460 0.044 0.000 1.303 80 Y HN 0.998 nan 8.280 nan 0.000 0.576 81 G N 3.203 111.578 108.800 -0.708 0.000 2.233 81 G HA2 -0.202 3.758 3.960 0.000 0.000 0.270 81 G HA3 -0.202 3.758 3.960 0.000 0.000 0.270 81 G C 0.878 175.626 174.900 -0.253 0.000 1.011 81 G CA 0.645 45.378 45.100 -0.613 0.000 0.762 81 G HN 2.157 nan 8.290 nan 0.000 0.511 82 G N -2.302 106.407 108.800 -0.152 0.000 2.305 82 G HA2 0.075 4.035 3.960 0.000 0.000 0.287 82 G HA3 0.075 4.035 3.960 0.000 0.000 0.287 82 G C 0.514 175.388 174.900 -0.043 0.000 1.036 82 G CA 0.880 45.935 45.100 -0.074 0.000 0.887 82 G HN 2.240 nan 8.290 nan 0.000 0.505 83 V N -2.889 117.004 119.914 -0.036 0.000 2.370 83 V HA 0.636 4.756 4.120 0.000 0.000 0.283 83 V C 0.448 176.554 176.094 0.019 0.000 1.023 83 V CA -1.681 60.623 62.300 0.006 0.000 0.857 83 V CB 1.549 33.383 31.823 0.019 0.000 0.985 83 V HN 0.252 nan 8.190 nan 0.000 0.443 84 K N 4.095 124.513 120.400 0.030 0.000 2.278 84 K HA 0.372 4.692 4.320 0.000 0.000 0.289 84 K C -0.494 176.125 176.600 0.032 0.000 1.080 84 K CA -0.273 56.032 56.287 0.030 0.000 0.934 84 K CB 0.445 32.968 32.500 0.038 0.000 1.093 84 K HN 0.824 nan 8.250 nan 0.000 0.459 85 C N 2.796 122.108 119.300 0.021 0.000 2.527 85 C HA 0.450 4.910 4.460 0.000 0.000 0.396 85 C C 0.378 175.374 174.990 0.011 0.000 1.289 85 C CA -0.882 58.146 59.018 0.016 0.000 2.047 85 C CB 0.284 28.030 27.740 0.011 0.000 2.568 85 C HN 0.602 nan 8.230 nan 0.000 0.573 86 V N 3.871 123.789 119.914 0.007 0.000 2.777 86 V HA 0.528 4.648 4.120 0.000 0.000 0.306 86 V C -1.209 174.883 176.094 -0.004 0.000 1.112 86 V CA -0.151 62.147 62.300 -0.003 0.000 0.917 86 V CB 1.878 33.706 31.823 0.008 0.000 1.018 86 V HN 0.910 nan 8.190 nan 0.000 0.426 87 E N 2.923 123.113 120.200 -0.018 0.000 2.199 87 E HA 0.431 4.781 4.350 0.000 0.000 0.269 87 E C 0.207 176.792 176.600 -0.025 0.000 0.899 87 E CA -0.082 56.312 56.400 -0.009 0.000 0.772 87 E CB 2.334 32.030 29.700 -0.007 0.000 1.155 87 E HN 0.717 nan 8.360 nan 0.000 0.408 88 S N 1.676 117.376 115.700 -0.001 0.000 2.355 88 S HA 0.096 4.566 4.470 0.000 0.000 0.216 88 S C 1.255 175.846 174.600 -0.015 0.000 1.037 88 S CA 1.422 59.615 58.200 -0.012 0.000 0.955 88 S CB -0.153 63.060 63.200 0.022 0.000 0.877 88 S HN 0.853 nan 8.310 nan 0.000 0.488 89 G N 0.490 109.299 108.800 0.015 0.000 2.143 89 G HA2 -0.128 3.832 3.960 0.000 0.000 0.249 89 G HA3 -0.128 3.832 3.960 0.000 0.000 0.249 89 G C 0.400 175.310 174.900 0.017 0.000 0.981 89 G CA 0.218 45.328 45.100 0.018 0.000 0.665 89 G HN 1.033 nan 8.290 nan 0.000 0.528 90 G N 0.727 109.529 108.800 0.004 0.000 2.380 90 G HA2 0.519 4.479 3.960 0.000 0.000 0.242 90 G HA3 0.519 4.479 3.960 0.000 0.000 0.242 90 G C -1.222 173.681 174.900 0.005 0.000 1.298 90 G CA 0.342 45.424 45.100 -0.031 0.000 0.878 90 G HN 0.459 nan 8.290 nan 0.000 0.542 91 P HA 0.324 nan 4.420 nan 0.000 0.330 91 P C -0.909 176.391 177.300 0.000 0.000 1.274 91 P CA -0.741 62.349 63.100 -0.017 0.000 0.802 91 P CB 1.651 33.331 31.700 -0.034 0.000 1.384 92 E N 1.100 121.296 120.200 -0.007 0.000 2.052 92 E HA 0.230 4.580 4.350 0.000 0.000 0.283 92 E C -2.076 174.526 176.600 0.004 0.000 1.071 92 E CA -2.082 54.317 56.400 -0.002 0.000 0.851 92 E CB -0.161 29.535 29.700 -0.007 0.000 1.066 92 E HN 0.127 nan 8.360 nan 0.000 0.396 93 P HA 0.198 nan 4.420 nan 0.000 0.273 93 P C 0.306 177.617 177.300 0.019 0.000 1.319 93 P CA 0.263 63.375 63.100 0.021 0.000 0.885 93 P CB 0.700 32.416 31.700 0.026 0.000 1.015 94 G N 1.799 110.611 108.800 0.019 0.000 3.006 94 G HA2 -0.111 3.849 3.960 0.000 0.000 0.195 94 G HA3 -0.111 3.849 3.960 0.000 0.000 0.195 94 G C -0.395 174.512 174.900 0.011 0.000 1.034 94 G CA -0.356 44.755 45.100 0.017 0.000 0.807 94 G HN 0.441 nan 8.290 nan 0.000 0.469 95 V N 1.348 121.265 119.914 0.005 0.000 2.531 95 V HA 0.826 4.946 4.120 0.000 0.000 0.301 95 V C 0.738 176.827 176.094 -0.008 0.000 1.034 95 V CA 0.245 62.545 62.300 -0.000 0.000 0.865 95 V CB 0.720 32.543 31.823 -0.001 0.000 0.995 95 V HN 2.073 nan 8.190 nan 0.000 0.424 96 G N 2.575 111.367 108.800 -0.013 0.000 2.712 96 G HA2 -0.120 3.840 3.960 0.000 0.000 0.686 96 G HA3 -0.120 3.840 3.960 0.000 0.000 0.686 96 G C -0.279 174.592 174.900 -0.047 0.000 1.321 96 G CA -0.354 44.729 45.100 -0.028 0.000 0.813 96 G HN 1.254 nan 8.290 nan 0.000 0.599 97 C N 2.031 121.288 119.300 -0.073 0.000 2.593 97 C HA 0.685 5.145 4.460 0.000 0.000 0.409 97 C C 2.224 177.095 174.990 -0.197 0.000 1.304 97 C CA 0.721 59.660 59.018 -0.131 0.000 2.007 97 C CB 0.084 27.741 27.740 -0.137 0.000 2.614 97 C HN 2.077 nan 8.230 nan 0.000 0.585 98 A N 4.620 127.252 122.820 -0.313 0.000 1.858 98 A HA 0.055 4.375 4.320 0.000 0.000 0.216 98 A C 2.198 179.430 177.584 -0.587 0.000 1.190 98 A CA 2.115 53.874 52.037 -0.462 0.000 0.617 98 A CB -1.325 17.258 19.000 -0.695 0.000 0.827 98 A HN 1.322 nan 8.150 nan 0.000 0.443 99 G N -1.390 106.960 108.800 -0.750 0.000 2.448 99 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 99 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 99 G C 1.684 176.435 174.900 -0.248 0.000 1.135 99 G CA 0.778 45.567 45.100 -0.519 0.000 0.784 99 G HN 0.480 nan 8.290 nan 0.000 0.543 100 R N 0.301 120.681 120.500 -0.199 0.000 2.148 100 R HA -0.006 4.334 4.340 0.000 0.000 0.223 100 R C 2.642 178.889 176.300 -0.088 0.000 1.088 100 R CA 1.052 57.086 56.100 -0.110 0.000 0.985 100 R CB -0.343 29.906 30.300 -0.085 0.000 0.880 100 R HN 0.346 nan 8.270 nan 0.000 0.451 101 G N -0.193 108.539 108.800 -0.114 0.000 2.396 101 G HA2 -0.147 3.813 3.960 0.000 0.000 0.214 101 G HA3 -0.147 3.813 3.960 0.000 0.000 0.214 101 G C 1.364 176.226 174.900 -0.063 0.000 1.166 101 G CA 0.347 45.398 45.100 -0.081 0.000 0.793 101 G HN 0.151 nan 8.290 nan 0.000 0.533 102 V N 0.819 120.680 119.914 -0.090 0.000 2.332 102 V HA -0.163 3.957 4.120 0.000 0.000 0.248 102 V C 2.654 178.755 176.094 0.013 0.000 1.055 102 V CA 1.478 63.759 62.300 -0.032 0.000 1.038 102 V CB -0.333 31.456 31.823 -0.057 0.000 0.651 102 V HN 0.307 nan 8.190 nan 0.000 0.450 103 I N 0.941 121.502 120.570 -0.014 0.000 2.202 103 I HA -0.209 3.961 4.170 0.000 0.000 0.242 103 I C 2.705 178.839 176.117 0.029 0.000 1.091 103 I CA 2.357 63.663 61.300 0.010 0.000 1.368 103 I CB -0.566 37.422 38.000 -0.019 0.000 1.058 103 I HN 0.542 nan 8.210 nan 0.000 0.410 104 T N -1.701 112.862 114.554 0.014 0.000 2.962 104 T HA 0.001 4.351 4.350 0.000 0.000 0.270 104 T C 1.901 176.634 174.700 0.055 0.000 1.088 104 T CA 0.819 62.938 62.100 0.031 0.000 1.127 104 T CB -0.647 68.229 68.868 0.014 0.000 0.883 104 T HN 0.276 nan 8.240 nan 0.000 0.493 105 A N 2.381 125.224 122.820 0.038 0.000 1.897 105 A HA 0.156 4.476 4.320 0.000 0.000 0.215 105 A C 2.276 179.917 177.584 0.095 0.000 1.181 105 A CA 1.382 53.438 52.037 0.031 0.000 0.620 105 A CB -0.682 18.320 19.000 0.003 0.000 0.821 105 A HN 0.715 nan 8.150 nan 0.000 0.443 106 I N -2.014 118.627 120.570 0.119 0.000 2.546 106 I HA -0.073 4.097 4.170 0.000 0.000 0.255 106 I C 1.359 177.522 176.117 0.078 0.000 1.163 106 I CA 1.484 62.876 61.300 0.153 0.000 1.457 106 I CB -0.658 37.512 38.000 0.283 0.000 1.092 106 I HN 0.037 nan 8.210 nan 0.000 0.434 107 N N 0.860 119.612 118.700 0.086 0.000 2.381 107 N HA -0.158 4.582 4.740 0.000 0.000 0.182 107 N C 1.663 177.202 175.510 0.048 0.000 1.025 107 N CA 1.263 54.345 53.050 0.053 0.000 0.888 107 N CB -0.426 38.093 38.487 0.053 0.000 0.965 107 N HN 0.538 nan 8.380 nan 0.000 0.438 108 F N 1.560 121.469 119.950 -0.069 0.000 2.113 108 F HA -0.009 4.518 4.527 0.000 0.000 0.297 108 F C 1.910 177.630 175.800 -0.133 0.000 1.103 108 F CA 1.018 58.971 58.000 -0.078 0.000 1.248 108 F CB -0.241 38.726 39.000 -0.056 0.000 0.999 108 F HN -0.104 nan 8.300 nan 0.000 0.475 109 L N -0.040 121.224 121.223 0.067 0.000 2.291 109 L HA -0.106 4.234 4.340 0.000 0.000 0.214 109 L C 2.121 178.680 176.870 -0.520 0.000 1.120 109 L CA 1.172 55.881 54.840 -0.218 0.000 0.799 109 L CB -0.659 41.238 42.059 -0.271 0.000 0.925 109 L HN 0.152 nan 8.230 nan 0.000 0.446 110 E N 0.963 120.938 120.200 -0.375 0.000 2.285 110 E HA -0.159 4.191 4.350 0.000 0.000 0.194 110 E C 1.039 177.548 176.600 -0.151 0.000 0.997 110 E CA 0.585 56.845 56.400 -0.233 0.000 0.845 110 E CB 0.311 29.977 29.700 -0.058 0.000 0.782 110 E HN 0.577 nan 8.360 nan 0.000 0.491 111 E N -0.399 119.687 120.200 -0.191 0.000 2.815 111 E HA 0.298 4.648 4.350 0.000 0.000 0.211 111 E C -0.397 176.054 176.600 -0.248 0.000 1.004 111 E CA -0.218 56.073 56.400 -0.181 0.000 1.173 111 E CB 0.615 30.220 29.700 -0.158 0.000 1.163 111 E HN -0.031 nan 8.360 nan 0.000 0.449 112 E N -0.741 119.314 120.200 -0.242 0.000 2.437 112 E HA 0.393 4.743 4.350 0.000 0.000 0.280 112 E C -0.470 176.047 176.600 -0.139 0.000 1.044 112 E CA -0.827 55.439 56.400 -0.223 0.000 0.826 112 E CB 1.515 31.021 29.700 -0.323 0.000 1.358 112 E HN 0.205 nan 8.360 nan 0.000 0.459 113 G N 0.556 109.303 108.800 -0.088 0.000 3.452 113 G HA2 0.283 4.243 3.960 0.000 0.000 0.258 113 G HA3 0.283 4.243 3.960 0.000 0.000 0.258 113 G C 0.581 175.474 174.900 -0.012 0.000 1.305 113 G CA 0.606 45.684 45.100 -0.038 0.000 1.514 113 G HN 0.434 nan 8.290 nan 0.000 0.593 114 A N 0.224 123.024 122.820 -0.034 0.000 1.843 114 A HA 0.128 4.449 4.320 0.000 0.000 0.213 114 A C 1.861 179.525 177.584 0.133 0.000 1.202 114 A CA 0.710 52.754 52.037 0.011 0.000 0.607 114 A CB -0.466 18.495 19.000 -0.066 0.000 0.847 114 A HN 0.496 nan 8.150 nan 0.000 0.445 115 Y N -0.245 120.069 120.300 0.024 0.000 2.133 115 Y HA -0.074 4.476 4.550 -0.000 0.000 0.287 115 Y C 1.406 177.308 175.900 0.002 0.000 1.134 115 Y CA 0.690 58.802 58.100 0.020 0.000 1.133 115 Y CB -0.039 38.440 38.460 0.032 0.000 0.987 115 Y HN 0.342 nan 8.280 nan 0.000 0.502 116 E N 1.957 122.264 120.200 0.178 0.000 1.881 116 E HA -0.005 4.345 4.350 0.000 0.000 0.264 116 E C -1.040 175.591 176.600 0.050 0.000 1.243 116 E CA -0.013 56.437 56.400 0.084 0.000 0.965 116 E CB -0.018 29.716 29.700 0.057 0.000 1.055 116 E HN 0.257 nan 8.360 nan 0.000 0.412 117 D N 1.669 122.094 120.400 0.041 0.000 2.851 117 D HA -0.018 4.622 4.640 0.000 0.000 0.339 117 D C -1.112 175.190 176.300 0.004 0.000 1.347 117 D CA -0.380 53.634 54.000 0.022 0.000 0.888 117 D CB 1.034 41.854 40.800 0.033 0.000 1.431 117 D HN 0.498 nan 8.370 nan 0.000 0.509 118 D N 1.221 121.619 120.400 -0.005 0.000 3.038 118 D HA 0.134 4.774 4.640 0.000 0.000 0.243 118 D C 0.183 176.464 176.300 -0.032 0.000 1.245 118 D CA -0.053 53.935 54.000 -0.020 0.000 0.871 118 D CB -0.333 40.457 40.800 -0.017 0.000 1.089 118 D HN 0.146 nan 8.370 nan 0.000 0.464 119 L N 0.368 121.569 121.223 -0.036 0.000 2.334 119 L HA 0.217 4.557 4.340 0.000 0.000 0.277 119 L C 1.123 177.911 176.870 -0.137 0.000 1.075 119 L CA -0.582 54.226 54.840 -0.053 0.000 0.804 119 L CB 1.511 43.559 42.059 -0.018 0.000 1.174 119 L HN -0.132 nan 8.230 nan 0.000 0.438 120 D N 1.700 121.978 120.400 -0.204 0.000 2.323 120 D HA 0.152 4.792 4.640 0.000 0.000 0.218 120 D C -0.181 175.641 176.300 -0.796 0.000 0.973 120 D CA 1.164 54.859 54.000 -0.508 0.000 0.890 120 D CB 0.613 41.078 40.800 -0.560 0.000 1.011 120 D HN 0.185 nan 8.370 nan 0.000 0.499 121 F N -0.035 119.865 119.950 -0.083 0.000 2.613 121 F HA 0.438 4.965 4.527 0.000 0.000 0.310 121 F C -0.552 175.096 175.800 -0.253 0.000 1.085 121 F CA -1.165 56.699 58.000 -0.226 0.000 0.945 121 F CB 2.347 41.167 39.000 -0.299 0.000 1.298 121 F HN -0.435 nan 8.300 nan 0.000 0.455 122 V N 2.044 121.831 119.914 -0.212 0.000 2.638 122 V HA 0.477 4.597 4.120 0.000 0.000 0.306 122 V C -1.308 174.499 176.094 -0.479 0.000 1.052 122 V CA -0.914 61.237 62.300 -0.250 0.000 0.885 122 V CB 2.053 33.745 31.823 -0.219 0.000 0.999 122 V HN 0.515 nan 8.190 nan 0.000 0.424 123 F N 3.405 123.234 119.950 -0.201 0.000 2.477 123 F HA 0.581 5.108 4.527 0.000 0.000 0.335 123 F C -0.500 175.132 175.800 -0.280 0.000 1.130 123 F CA -0.670 57.249 58.000 -0.135 0.000 0.948 123 F CB 1.667 40.631 39.000 -0.060 0.000 1.154 123 F HN 0.396 nan 8.300 nan 0.000 0.439 124 Y N 2.146 122.590 120.300 0.240 0.000 2.700 124 Y HA 0.161 4.711 4.550 -0.000 0.000 0.333 124 Y C 0.363 176.304 175.900 0.069 0.000 1.036 124 Y CA -0.856 57.328 58.100 0.141 0.000 1.287 124 Y CB 0.302 38.836 38.460 0.124 0.000 1.132 124 Y HN 0.455 nan 8.280 nan 0.000 0.510 125 D N 3.488 123.960 120.400 0.120 0.000 2.346 125 D HA 0.235 4.875 4.640 0.000 0.000 0.260 125 D C -1.002 175.285 176.300 -0.022 0.000 1.252 125 D CA 0.545 54.563 54.000 0.030 0.000 0.895 125 D CB 0.894 41.701 40.800 0.012 0.000 1.097 125 D HN 0.412 nan 8.370 nan 0.000 0.489 126 V N 4.959 124.770 119.914 -0.171 0.000 3.077 126 V HA 0.416 4.536 4.120 0.000 0.000 0.299 126 V C -1.078 174.738 176.094 -0.463 0.000 1.276 126 V CA -0.884 61.249 62.300 -0.278 0.000 0.993 126 V CB 2.137 33.799 31.823 -0.268 0.000 1.076 126 V HN 0.413 nan 8.190 nan 0.000 0.434 127 L N 3.625 124.515 121.223 -0.555 0.000 2.439 127 L HA 1.095 5.435 4.340 0.000 0.000 0.259 127 L C 0.323 176.966 176.870 -0.380 0.000 1.129 127 L CA 0.468 55.000 54.840 -0.514 0.000 0.803 127 L CB 1.276 42.941 42.059 -0.657 0.000 1.161 127 L HN 1.013 nan 8.230 nan 0.000 0.462 128 G N 0.695 109.402 108.800 -0.154 0.000 2.532 128 G HA2 0.390 4.350 3.960 0.000 0.000 0.300 128 G HA3 0.390 4.350 3.960 0.000 0.000 0.300 128 G C -0.956 173.956 174.900 0.020 0.000 1.911 128 G CA -0.285 44.834 45.100 0.031 0.000 0.948 128 G HN 0.689 nan 8.290 nan 0.000 0.453 129 D N 0.420 120.808 120.400 -0.021 0.000 2.735 129 D HA 0.137 4.777 4.640 0.000 0.000 0.267 129 D C 1.150 177.509 176.300 0.098 0.000 1.081 129 D CA 0.535 54.562 54.000 0.044 0.000 0.980 129 D CB 0.364 41.176 40.800 0.019 0.000 1.129 129 D HN 0.304 nan 8.370 nan 0.000 0.459 130 V N 2.022 121.978 119.914 0.071 0.000 2.383 130 V HA 0.328 4.448 4.120 0.000 0.000 0.275 130 V C -0.260 175.908 176.094 0.125 0.000 1.036 130 V CA -0.629 61.739 62.300 0.113 0.000 0.889 130 V CB 1.680 33.572 31.823 0.115 0.000 0.985 130 V HN -0.067 nan 8.190 nan 0.000 0.459 131 V N 5.047 125.046 119.914 0.142 0.000 2.275 131 V HA 0.290 4.410 4.120 0.000 0.000 0.272 131 V C 0.334 176.539 176.094 0.186 0.000 1.028 131 V CA -0.604 61.809 62.300 0.187 0.000 0.810 131 V CB 0.657 32.557 31.823 0.129 0.000 1.043 131 V HN 1.073 nan 8.190 nan 0.000 0.453 132 C N 1.968 121.416 119.300 0.247 0.000 2.325 132 C HA 0.801 5.261 4.460 0.000 0.000 0.370 132 C C 2.107 177.205 174.990 0.181 0.000 1.217 132 C CA 0.146 59.280 59.018 0.194 0.000 2.254 132 C CB 0.809 28.668 27.740 0.198 0.000 2.282 132 C HN 0.844 nan 8.230 nan 0.000 0.564 133 G N 0.598 109.476 108.800 0.130 0.000 2.469 133 G HA2 0.022 3.982 3.960 0.000 0.000 0.220 133 G HA3 0.022 3.982 3.960 0.000 0.000 0.220 133 G C 1.418 176.359 174.900 0.068 0.000 1.136 133 G CA 1.268 46.437 45.100 0.114 0.000 0.759 133 G HN 1.251 nan 8.290 nan 0.000 0.562 134 G N -0.203 108.613 108.800 0.026 0.000 2.434 134 G HA2 -0.181 3.779 3.960 0.000 0.000 0.214 134 G HA3 -0.181 3.779 3.960 0.000 0.000 0.214 134 G C 1.450 176.274 174.900 -0.127 0.000 1.202 134 G CA 0.501 45.538 45.100 -0.105 0.000 0.788 134 G HN 0.509 nan 8.290 nan 0.000 0.539 135 W N 0.775 122.121 121.300 0.077 0.000 3.077 135 W HA 0.479 5.139 4.660 -0.000 0.000 0.245 135 W C 1.924 178.543 176.519 0.167 0.000 1.316 135 W CA 0.053 57.464 57.345 0.110 0.000 1.537 135 W CB 0.472 30.001 29.460 0.116 0.000 1.131 135 W HN 0.275 nan 8.180 nan 0.000 0.695 136 A N -0.553 122.428 122.820 0.268 0.000 2.637 136 A HA 0.277 4.597 4.320 0.000 0.000 0.293 136 A C 1.164 178.738 177.584 -0.018 0.000 1.216 136 A CA -0.314 51.812 52.037 0.148 0.000 0.956 136 A CB -0.256 18.824 19.000 0.134 0.000 1.174 136 A HN 0.255 nan 8.150 nan 0.000 0.525 137 M N 0.440 120.042 119.600 0.005 0.000 2.509 137 M HA 0.085 4.565 4.480 0.000 0.000 0.250 137 M C -1.025 175.208 176.300 -0.111 0.000 1.132 137 M CA 0.325 55.575 55.300 -0.084 0.000 1.080 137 M CB 0.195 32.762 32.600 -0.055 0.000 1.408 137 M HN 0.226 nan 8.290 nan 0.000 0.484 138 P HA -0.015 nan 4.420 nan 0.000 0.241 138 P C 0.998 178.174 177.300 -0.207 0.000 1.191 138 P CA 1.103 64.118 63.100 -0.141 0.000 0.771 138 P CB -0.105 31.500 31.700 -0.158 0.000 0.929 139 I N -0.604 119.805 120.570 -0.269 0.000 2.852 139 I HA 0.018 4.188 4.170 0.000 0.000 0.264 139 I C 2.868 178.535 176.117 -0.750 0.000 1.179 139 I CA 0.265 61.315 61.300 -0.416 0.000 1.480 139 I CB -0.361 37.389 38.000 -0.416 0.000 1.111 139 I HN -0.129 nan 8.210 nan 0.000 0.441 140 R N 1.465 121.477 120.500 -0.814 0.000 2.073 140 R HA -0.087 4.253 4.340 0.000 0.000 0.234 140 R C 0.984 177.144 176.300 -0.234 0.000 1.134 140 R CA 1.108 56.829 56.100 -0.632 0.000 0.952 140 R CB 0.184 30.334 30.300 -0.251 0.000 0.850 140 R HN 0.228 nan 8.270 nan 0.000 0.433 141 E N 0.278 120.369 120.200 -0.181 0.000 2.405 141 E HA 0.018 4.368 4.350 0.000 0.000 0.253 141 E C -0.484 176.050 176.600 -0.110 0.000 1.257 141 E CA -0.215 56.125 56.400 -0.099 0.000 0.960 141 E CB 0.347 30.004 29.700 -0.072 0.000 1.077 141 E HN 0.280 nan 8.360 nan 0.000 0.512 142 N N 1.188 119.846 118.700 -0.069 0.000 3.170 142 N HA 0.048 4.788 4.740 0.000 0.000 0.305 142 N C 0.183 175.637 175.510 -0.094 0.000 1.499 142 N CA -0.054 52.952 53.050 -0.073 0.000 1.110 142 N CB 0.325 38.789 38.487 -0.037 0.000 1.390 142 N HN 0.053 nan 8.380 nan 0.000 0.508 143 K N -0.275 120.031 120.400 -0.158 0.000 2.348 143 K HA 0.160 4.480 4.320 0.000 0.000 0.194 143 K C 0.634 177.043 176.600 -0.318 0.000 1.052 143 K CA 0.170 56.290 56.287 -0.278 0.000 1.004 143 K CB 0.705 32.960 32.500 -0.409 0.000 0.873 143 K HN 0.137 nan 8.250 nan 0.000 0.523 144 A N 2.049 124.746 122.820 -0.205 0.000 3.215 144 A HA 0.187 4.507 4.320 0.000 0.000 0.269 144 A C 0.927 178.475 177.584 -0.060 0.000 1.517 144 A CA -0.254 51.713 52.037 -0.116 0.000 1.221 144 A CB 0.149 19.077 19.000 -0.120 0.000 1.160 144 A HN -0.030 nan 8.150 nan 0.000 0.620 145 Q N 0.918 120.701 119.800 -0.029 0.000 1.990 145 Q HA -0.043 4.297 4.340 0.000 0.000 0.200 145 Q C 0.095 176.093 176.000 -0.004 0.000 0.980 145 Q CA 1.642 57.439 55.803 -0.010 0.000 0.832 145 Q CB 0.079 28.823 28.738 0.009 0.000 0.897 145 Q HN 0.792 nan 8.270 nan 0.000 0.427 146 E N 0.143 120.369 120.200 0.043 0.000 2.155 146 E HA 0.403 4.753 4.350 0.000 0.000 0.264 146 E C -0.795 175.825 176.600 0.034 0.000 0.886 146 E CA -0.192 56.214 56.400 0.009 0.000 0.752 146 E CB 1.651 31.459 29.700 0.179 0.000 1.133 146 E HN 0.152 nan 8.360 nan 0.000 0.414 147 I N 3.572 124.058 120.570 -0.140 0.000 2.378 147 I HA 0.300 4.470 4.170 0.000 0.000 0.291 147 I C -1.038 174.976 176.117 -0.172 0.000 0.992 147 I CA -0.828 60.459 61.300 -0.021 0.000 1.154 147 I CB 0.817 38.782 38.000 -0.057 0.000 1.315 147 I HN 0.479 nan 8.210 nan 0.000 0.448 148 Y N 6.309 126.701 120.300 0.154 0.000 2.331 148 Y HA 0.487 5.037 4.550 -0.000 0.000 0.334 148 Y C 0.017 175.999 175.900 0.135 0.000 0.960 148 Y CA -0.630 57.546 58.100 0.127 0.000 1.130 148 Y CB 1.663 40.203 38.460 0.133 0.000 1.164 148 Y HN 0.349 nan 8.280 nan 0.000 0.458 149 I N 4.735 125.439 120.570 0.224 0.000 2.297 149 I HA 0.251 4.421 4.170 0.000 0.000 0.291 149 I C -0.506 175.687 176.117 0.127 0.000 1.033 149 I CA -0.774 60.625 61.300 0.165 0.000 1.253 149 I CB 0.666 38.725 38.000 0.100 0.000 1.396 149 I HN 0.275 nan 8.210 nan 0.000 0.476 150 V N 6.420 126.397 119.914 0.106 0.000 2.530 150 V HA 0.319 4.439 4.120 0.000 0.000 0.282 150 V C 0.338 176.452 176.094 0.034 0.000 1.048 150 V CA -0.215 62.117 62.300 0.054 0.000 0.997 150 V CB 0.736 32.578 31.823 0.031 0.000 0.987 150 V HN 1.043 nan 8.190 nan 0.000 0.477 151 C N 2.321 121.629 119.300 0.013 0.000 3.293 151 C HA 0.976 5.436 4.460 0.000 0.000 0.362 151 C C -0.293 174.688 174.990 -0.016 0.000 1.539 151 C CA -0.295 58.726 59.018 0.004 0.000 1.201 151 C CB 1.342 29.092 27.740 0.017 0.000 1.770 151 C HN 1.008 nan 8.230 nan 0.000 0.440 152 S N -0.955 114.737 115.700 -0.012 0.000 2.638 152 S HA 0.730 5.200 4.470 0.000 0.000 0.274 152 S C -0.229 174.363 174.600 -0.012 0.000 1.157 152 S CA 0.180 58.370 58.200 -0.016 0.000 0.826 152 S CB 0.950 64.135 63.200 -0.025 0.000 1.139 152 S HN 2.368 nan 8.310 nan 0.000 0.474 153 G N 0.559 109.352 108.800 -0.012 0.000 3.101 153 G HA2 0.458 4.418 3.960 0.000 0.000 0.272 153 G HA3 0.458 4.418 3.960 0.000 0.000 0.272 153 G C -0.168 174.723 174.900 -0.015 0.000 0.801 153 G CA -0.077 45.001 45.100 -0.036 0.000 1.978 153 G HN 0.698 nan 8.290 nan 0.000 0.591 154 E N 2.614 122.809 120.200 -0.007 0.000 2.372 154 E HA 0.158 4.508 4.350 0.000 0.000 0.279 154 E C 0.662 177.273 176.600 0.018 0.000 0.946 154 E CA -0.872 55.531 56.400 0.006 0.000 0.769 154 E CB 1.417 31.119 29.700 0.004 0.000 1.230 154 E HN 0.008 nan 8.360 nan 0.000 0.442 155 M N 2.551 122.164 119.600 0.023 0.000 2.226 155 M HA -0.191 4.290 4.480 0.000 0.000 0.257 155 M C 1.420 177.763 176.300 0.071 0.000 1.070 155 M CA 2.222 57.545 55.300 0.038 0.000 1.087 155 M CB -0.563 32.042 32.600 0.010 0.000 1.278 155 M HN 0.661 nan 8.290 nan 0.000 0.426 156 M N -1.237 118.390 119.600 0.045 0.000 2.506 156 M HA 0.088 4.568 4.480 0.000 0.000 0.260 156 M C 2.123 178.482 176.300 0.098 0.000 1.104 156 M CA 1.094 56.440 55.300 0.077 0.000 1.112 156 M CB -1.816 30.791 32.600 0.012 0.000 1.401 156 M HN 0.359 nan 8.290 nan 0.000 0.473 157 A N 0.096 122.951 122.820 0.058 0.000 1.929 157 A HA -0.057 4.263 4.320 0.000 0.000 0.216 157 A C 2.247 179.862 177.584 0.051 0.000 1.176 157 A CA 1.191 53.254 52.037 0.043 0.000 0.628 157 A CB -0.343 18.668 19.000 0.017 0.000 0.816 157 A HN 0.427 nan 8.150 nan 0.000 0.444 158 M N -2.655 116.980 119.600 0.059 0.000 2.248 158 M HA 0.002 4.482 4.480 0.000 0.000 0.265 158 M C 2.197 178.540 176.300 0.072 0.000 1.079 158 M CA 1.370 56.699 55.300 0.048 0.000 1.150 158 M CB -0.352 32.270 32.600 0.036 0.000 1.366 158 M HN 0.586 nan 8.290 nan 0.000 0.433 159 Y N 1.201 121.500 120.300 -0.001 0.000 2.145 159 Y HA -0.236 4.314 4.550 0.000 0.000 0.286 159 Y C 2.381 178.285 175.900 0.007 0.000 1.145 159 Y CA 1.736 59.838 58.100 0.003 0.000 1.148 159 Y CB -0.313 38.149 38.460 0.004 0.000 0.981 159 Y HN 0.170 nan 8.280 nan 0.000 0.507 160 A N 0.848 123.760 122.820 0.153 0.000 1.873 160 A HA -0.253 4.067 4.320 0.000 0.000 0.218 160 A C 2.454 180.030 177.584 -0.013 0.000 1.193 160 A CA 2.443 54.523 52.037 0.070 0.000 0.629 160 A CB -1.714 17.340 19.000 0.090 0.000 0.826 160 A HN 0.663 nan 8.150 nan 0.000 0.447 161 A N 0.354 123.174 122.820 -0.000 0.000 1.917 161 A HA -0.286 4.034 4.320 0.000 0.000 0.219 161 A C 2.086 179.636 177.584 -0.056 0.000 1.182 161 A CA 2.095 54.126 52.037 -0.010 0.000 0.633 161 A CB -0.847 18.154 19.000 0.002 0.000 0.819 161 A HN 0.761 nan 8.150 nan 0.000 0.448 162 N N -0.016 118.622 118.700 -0.103 0.000 2.188 162 N HA -0.156 4.584 4.740 0.000 0.000 0.184 162 N C 1.459 176.869 175.510 -0.166 0.000 1.018 162 N CA 1.613 54.580 53.050 -0.138 0.000 0.858 162 N CB -0.482 37.896 38.487 -0.181 0.000 0.989 162 N HN 0.675 nan 8.380 nan 0.000 0.426 163 N N 0.377 118.945 118.700 -0.220 0.000 2.331 163 N HA -0.007 4.733 4.740 0.000 0.000 0.180 163 N C 1.868 177.324 175.510 -0.091 0.000 1.019 163 N CA 0.454 53.398 53.050 -0.176 0.000 0.881 163 N CB 0.152 38.517 38.487 -0.203 0.000 0.972 163 N HN 0.311 nan 8.380 nan 0.000 0.435 164 I N 0.682 121.207 120.570 -0.075 0.000 2.315 164 I HA -0.194 3.976 4.170 0.000 0.000 0.248 164 I C 2.061 178.102 176.117 -0.127 0.000 1.117 164 I CA 0.914 62.153 61.300 -0.102 0.000 1.404 164 I CB -0.056 37.902 38.000 -0.070 0.000 1.071 164 I HN 0.013 nan 8.210 nan 0.000 0.419 165 S N 0.352 115.995 115.700 -0.096 0.000 2.428 165 S HA -0.097 4.373 4.470 0.000 0.000 0.230 165 S C 1.875 176.433 174.600 -0.069 0.000 1.014 165 S CA 0.869 59.019 58.200 -0.083 0.000 0.957 165 S CB -0.102 63.056 63.200 -0.070 0.000 0.784 165 S HN 0.362 nan 8.310 nan 0.000 0.499 166 K N 0.757 121.114 120.400 -0.072 0.000 2.209 166 K HA -0.044 4.276 4.320 0.000 0.000 0.204 166 K C 2.107 178.690 176.600 -0.028 0.000 1.048 166 K CA 1.087 57.342 56.287 -0.054 0.000 0.940 166 K CB -0.291 32.171 32.500 -0.063 0.000 0.729 166 K HN 0.421 nan 8.250 nan 0.000 0.451 167 G N 0.781 109.566 108.800 -0.024 0.000 2.623 167 G HA2 -0.093 3.867 3.960 0.000 0.000 0.214 167 G HA3 -0.093 3.867 3.960 0.000 0.000 0.214 167 G C 1.343 176.278 174.900 0.059 0.000 1.138 167 G CA -0.009 45.111 45.100 0.032 0.000 0.794 167 G HN 0.053 nan 8.290 nan 0.000 0.535 168 I N 1.045 121.606 120.570 -0.015 0.000 2.500 168 I HA -0.041 4.129 4.170 0.000 0.000 0.252 168 I C 2.789 178.917 176.117 0.019 0.000 1.142 168 I CA 0.466 61.762 61.300 -0.007 0.000 1.451 168 I CB -1.076 36.891 38.000 -0.055 0.000 1.093 168 I HN -0.008 nan 8.210 nan 0.000 0.430 169 V N 1.495 121.405 119.914 -0.007 0.000 2.252 169 V HA -0.332 3.788 4.120 0.000 0.000 0.249 169 V C 2.686 178.757 176.094 -0.039 0.000 1.056 169 V CA 2.121 64.407 62.300 -0.023 0.000 1.022 169 V CB -0.713 31.090 31.823 -0.034 0.000 0.641 169 V HN 0.296 nan 8.190 nan 0.000 0.445 170 K N -0.538 119.827 120.400 -0.058 0.000 2.009 170 K HA -0.160 4.161 4.320 0.000 0.000 0.210 170 K C 1.689 178.124 176.600 -0.274 0.000 1.049 170 K CA 1.931 58.094 56.287 -0.206 0.000 0.929 170 K CB -0.372 31.955 32.500 -0.289 0.000 0.714 170 K HN 0.615 nan 8.250 nan 0.000 0.440 171 Y N -0.564 119.713 120.300 -0.037 0.000 2.493 171 Y HA 0.315 4.865 4.550 -0.000 0.000 0.275 171 Y C 1.510 177.388 175.900 -0.036 0.000 1.183 171 Y CA 0.052 58.132 58.100 -0.035 0.000 1.258 171 Y CB 0.035 38.472 38.460 -0.038 0.000 1.108 171 Y HN 0.085 nan 8.280 nan 0.000 0.521 172 A N 1.154 124.013 122.820 0.066 0.000 1.933 172 A HA -0.284 4.036 4.320 0.000 0.000 0.218 172 A C 1.948 179.542 177.584 0.016 0.000 1.175 172 A CA 2.186 54.240 52.037 0.029 0.000 0.628 172 A CB -0.774 18.227 19.000 0.002 0.000 0.814 172 A HN 0.709 nan 8.150 nan 0.000 0.444 173 N N 0.530 119.234 118.700 0.005 0.000 2.135 173 N HA -0.107 4.633 4.740 0.000 0.000 0.186 173 N C 1.116 176.633 175.510 0.012 0.000 1.027 173 N CA 1.432 54.482 53.050 -0.000 0.000 0.849 173 N CB -0.614 37.864 38.487 -0.016 0.000 1.002 173 N HN 0.335 nan 8.380 nan 0.000 0.425 174 S N -1.005 114.711 115.700 0.026 0.000 2.815 174 S HA 0.592 5.062 4.470 0.000 0.000 0.254 174 S C 0.447 175.080 174.600 0.054 0.000 1.197 174 S CA -0.369 57.855 58.200 0.040 0.000 1.216 174 S CB -0.719 62.511 63.200 0.049 0.000 0.871 174 S HN 0.726 nan 8.310 nan 0.000 0.473 175 G N 0.692 109.513 108.800 0.035 0.000 2.333 175 G HA2 0.201 4.161 3.960 0.000 0.000 0.330 175 G HA3 0.201 4.161 3.960 0.000 0.000 0.330 175 G C -0.211 174.697 174.900 0.014 0.000 1.465 175 G CA -0.445 44.670 45.100 0.024 0.000 0.996 175 G HN 0.752 nan 8.290 nan 0.000 0.655 176 S N -1.013 114.687 115.700 0.000 0.000 2.967 176 S HA 0.302 4.772 4.470 0.000 0.000 0.254 176 S C 0.915 175.505 174.600 -0.016 0.000 1.089 176 S CA 0.412 58.607 58.200 -0.007 0.000 1.183 176 S CB -0.688 62.507 63.200 -0.009 0.000 0.848 176 S HN 2.010 nan 8.310 nan 0.000 0.477 177 V N -0.115 119.790 119.914 -0.015 0.000 2.427 177 V HA 0.619 4.739 4.120 0.000 0.000 0.268 177 V C 0.039 176.110 176.094 -0.038 0.000 1.046 177 V CA -0.755 61.526 62.300 -0.033 0.000 0.970 177 V CB 0.080 31.884 31.823 -0.032 0.000 1.001 177 V HN 0.341 nan 8.190 nan 0.000 0.476 178 R N 3.827 124.293 120.500 -0.057 0.000 2.892 178 R HA 0.644 4.984 4.340 0.000 0.000 0.265 178 R C -1.120 175.108 176.300 -0.120 0.000 1.025 178 R CA -1.104 54.951 56.100 -0.075 0.000 0.982 178 R CB 2.248 32.508 30.300 -0.068 0.000 1.185 178 R HN 0.769 nan 8.270 nan 0.000 0.484 179 L N 1.414 122.558 121.223 -0.131 0.000 2.264 179 L HA 0.401 4.741 4.340 0.000 0.000 0.287 179 L C 0.987 177.707 176.870 -0.250 0.000 1.039 179 L CA 0.304 55.037 54.840 -0.179 0.000 0.829 179 L CB 1.221 43.210 42.059 -0.117 0.000 1.211 179 L HN 0.841 nan 8.230 nan 0.000 0.427 180 G N 3.329 111.823 108.800 -0.510 0.000 2.464 180 G HA2 0.351 4.311 3.960 0.000 0.000 0.214 180 G HA3 0.351 4.311 3.960 0.000 0.000 0.214 180 G C 0.469 175.173 174.900 -0.326 0.000 1.218 180 G CA 0.733 45.441 45.100 -0.653 0.000 0.794 180 G HN 0.952 nan 8.290 nan 0.000 0.542 181 G N -1.711 106.925 108.800 -0.273 0.000 2.650 181 G HA2 0.531 4.491 3.960 0.000 0.000 0.310 181 G HA3 0.531 4.491 3.960 0.000 0.000 0.310 181 G C -1.948 173.025 174.900 0.122 0.000 1.270 181 G CA -0.828 44.313 45.100 0.068 0.000 0.810 181 G HN 0.305 nan 8.290 nan 0.000 0.493 182 L N 0.721 122.034 121.223 0.150 0.000 2.410 182 L HA 0.536 4.876 4.340 0.000 0.000 0.270 182 L C -0.930 176.021 176.870 0.135 0.000 0.983 182 L CA -0.954 53.961 54.840 0.125 0.000 0.822 182 L CB 2.169 44.270 42.059 0.071 0.000 1.285 182 L HN 0.272 nan 8.230 nan 0.000 0.409 183 I N 1.821 122.460 120.570 0.116 0.000 2.354 183 I HA 0.209 4.379 4.170 0.000 0.000 0.292 183 I C -0.115 176.011 176.117 0.016 0.000 0.989 183 I CA -0.561 60.781 61.300 0.071 0.000 1.188 183 I CB 1.494 39.526 38.000 0.053 0.000 1.342 183 I HN 0.580 nan 8.210 nan 0.000 0.457 184 C N 7.302 126.591 119.300 -0.019 0.000 2.239 184 C HA 0.329 4.790 4.460 0.000 0.000 0.325 184 C C 0.434 175.251 174.990 -0.289 0.000 1.231 184 C CA -0.560 58.419 59.018 -0.066 0.000 1.652 184 C CB -0.915 26.887 27.740 0.104 0.000 2.284 184 C HN 0.871 nan 8.230 nan 0.000 0.499 185 N N 4.187 122.754 118.700 -0.221 0.000 2.414 185 N HA 0.124 4.864 4.740 0.000 0.000 0.256 185 N C -0.167 175.176 175.510 -0.279 0.000 1.029 185 N CA -0.026 52.856 53.050 -0.280 0.000 0.948 185 N CB 0.787 39.185 38.487 -0.148 0.000 1.102 185 N HN 0.718 nan 8.380 nan 0.000 0.496 186 S N 2.488 117.918 115.700 -0.450 0.000 2.537 186 S HA 0.084 4.554 4.470 0.000 0.000 0.286 186 S C 1.261 175.781 174.600 -0.133 0.000 1.299 186 S CA -0.189 57.822 58.200 -0.315 0.000 1.067 186 S CB 0.695 63.646 63.200 -0.415 0.000 0.864 186 S HN 0.603 nan 8.310 nan 0.000 0.494 187 R N 3.073 123.541 120.500 -0.053 0.000 2.140 187 R HA 0.282 4.622 4.340 0.000 0.000 0.213 187 R C 1.093 177.397 176.300 0.007 0.000 1.059 187 R CA 0.853 56.941 56.100 -0.018 0.000 1.000 187 R CB -0.214 30.086 30.300 -0.001 0.000 0.910 187 R HN 0.859 nan 8.270 nan 0.000 0.455 188 N N -1.203 117.523 118.700 0.043 0.000 2.968 188 N HA -0.144 4.596 4.740 0.000 0.000 0.199 188 N C -0.974 174.575 175.510 0.065 0.000 0.935 188 N CA 1.217 54.306 53.050 0.065 0.000 1.036 188 N CB -1.391 37.118 38.487 0.037 0.000 1.008 188 N HN 0.379 nan 8.380 nan 0.000 0.568 189 T N 0.253 114.841 114.554 0.056 0.000 2.923 189 T HA -0.007 4.343 4.350 0.000 0.000 0.304 189 T C 1.152 175.890 174.700 0.062 0.000 1.044 189 T CA 0.526 62.657 62.100 0.051 0.000 1.141 189 T CB 1.189 70.084 68.868 0.045 0.000 1.023 189 T HN 0.162 nan 8.240 nan 0.000 0.533 190 D N 2.767 123.198 120.400 0.052 0.000 2.435 190 D HA -0.252 4.388 4.640 0.000 0.000 0.206 190 D C 1.555 177.878 176.300 0.038 0.000 1.055 190 D CA 1.774 55.800 54.000 0.044 0.000 0.908 190 D CB -0.012 40.814 40.800 0.043 0.000 1.151 190 D HN 0.850 nan 8.370 nan 0.000 0.479 191 R N 0.454 120.994 120.500 0.066 0.000 4.048 191 R HA 0.274 4.614 4.340 0.000 0.000 0.290 191 R C 1.079 177.410 176.300 0.052 0.000 1.519 191 R CA -0.170 55.972 56.100 0.071 0.000 1.446 191 R CB 0.221 30.608 30.300 0.145 0.000 1.455 191 R HN 0.293 nan 8.270 nan 0.000 0.706 192 E N 1.801 122.010 120.200 0.014 0.000 2.028 192 E HA -0.195 4.155 4.350 0.000 0.000 0.190 192 E C 0.642 177.230 176.600 -0.021 0.000 0.984 192 E CA 1.775 58.185 56.400 0.017 0.000 0.800 192 E CB 0.200 29.981 29.700 0.135 0.000 0.758 192 E HN 0.582 nan 8.360 nan 0.000 0.448 193 D N 0.969 121.323 120.400 -0.077 0.000 2.133 193 D HA -0.265 4.375 4.640 0.000 0.000 0.192 193 D C 1.579 177.805 176.300 -0.122 0.000 1.001 193 D CA 1.565 55.457 54.000 -0.180 0.000 0.844 193 D CB -0.789 39.582 40.800 -0.716 0.000 0.944 193 D HN 0.378 nan 8.370 nan 0.000 0.447 194 E N -0.316 119.823 120.200 -0.102 0.000 2.085 194 E HA -0.153 4.197 4.350 0.000 0.000 0.194 194 E C 2.120 178.621 176.600 -0.164 0.000 0.994 194 E CA 0.715 57.119 56.400 0.006 0.000 0.801 194 E CB -0.223 29.615 29.700 0.229 0.000 0.743 194 E HN 0.224 nan 8.360 nan 0.000 0.453 195 L N 0.996 121.879 121.223 -0.566 0.000 2.056 195 L HA -0.138 4.202 4.340 0.000 0.000 0.207 195 L C 1.986 178.582 176.870 -0.456 0.000 1.078 195 L CA 1.453 55.628 54.840 -1.108 0.000 0.749 195 L CB -0.164 41.302 42.059 -0.989 0.000 0.901 195 L HN 0.088 nan 8.230 nan 0.000 0.433 196 I N -0.543 119.895 120.570 -0.220 0.000 2.676 196 I HA -0.185 3.985 4.170 0.000 0.000 0.259 196 I C 2.493 178.578 176.117 -0.053 0.000 1.194 196 I CA 1.065 62.309 61.300 -0.095 0.000 1.473 196 I CB -0.754 37.240 38.000 -0.010 0.000 1.096 196 I HN 0.306 nan 8.210 nan 0.000 0.443 197 I N 0.636 121.175 120.570 -0.052 0.000 2.353 197 I HA -0.192 3.978 4.170 0.000 0.000 0.248 197 I C 2.667 178.786 176.117 0.004 0.000 1.119 197 I CA 0.932 62.227 61.300 -0.009 0.000 1.417 197 I CB -0.208 37.792 38.000 0.001 0.000 1.078 197 I HN 0.089 nan 8.210 nan 0.000 0.421 198 A N 0.973 123.790 122.820 -0.005 0.000 1.877 198 A HA -0.190 4.130 4.320 0.000 0.000 0.216 198 A C 2.323 179.921 177.584 0.023 0.000 1.186 198 A CA 1.203 53.276 52.037 0.061 0.000 0.620 198 A CB -0.812 18.285 19.000 0.162 0.000 0.822 198 A HN 0.396 nan 8.150 nan 0.000 0.443 199 L N -0.491 120.713 121.223 -0.031 0.000 2.141 199 L HA -0.119 4.221 4.340 0.000 0.000 0.209 199 L C 2.599 179.463 176.870 -0.009 0.000 1.094 199 L CA 2.123 56.950 54.840 -0.023 0.000 0.763 199 L CB -1.140 40.888 42.059 -0.051 0.000 0.908 199 L HN 0.416 nan 8.230 nan 0.000 0.437 200 A N 1.292 124.109 122.820 -0.005 0.000 1.858 200 A HA -0.264 4.056 4.320 0.000 0.000 0.216 200 A C 1.934 179.524 177.584 0.009 0.000 1.190 200 A CA 1.854 53.895 52.037 0.007 0.000 0.617 200 A CB -0.934 18.076 19.000 0.018 0.000 0.827 200 A HN 0.767 nan 8.150 nan 0.000 0.443 201 N N -1.176 117.533 118.700 0.016 0.000 2.457 201 N HA -0.094 4.646 4.740 0.000 0.000 0.180 201 N C 1.240 176.759 175.510 0.015 0.000 1.050 201 N CA 0.833 53.894 53.050 0.017 0.000 0.906 201 N CB -0.227 38.274 38.487 0.023 0.000 0.968 201 N HN 0.281 nan 8.380 nan 0.000 0.445 202 K N 0.821 121.231 120.400 0.017 0.000 2.209 202 K HA 0.060 4.380 4.320 0.000 0.000 0.204 202 K C 1.819 178.422 176.600 0.004 0.000 1.048 202 K CA 0.524 56.820 56.287 0.016 0.000 0.940 202 K CB 0.053 32.565 32.500 0.020 0.000 0.729 202 K HN 0.342 nan 8.250 nan 0.000 0.451 203 L N -1.119 120.103 121.223 -0.002 0.000 2.529 203 L HA 0.083 4.423 4.340 0.000 0.000 0.223 203 L C 1.318 178.181 176.870 -0.011 0.000 1.113 203 L CA 0.545 55.379 54.840 -0.011 0.000 0.861 203 L CB 0.211 42.260 42.059 -0.018 0.000 1.012 203 L HN 0.360 nan 8.230 nan 0.000 0.461 204 G N -0.426 108.371 108.800 -0.004 0.000 2.213 204 G HA2 -0.260 3.700 3.960 0.000 0.000 0.226 204 G HA3 -0.260 3.700 3.960 0.000 0.000 0.226 204 G C 0.482 175.380 174.900 -0.004 0.000 0.992 204 G CA 0.361 45.459 45.100 -0.004 0.000 0.632 204 G HN 0.249 nan 8.290 nan 0.000 0.511 205 T N 0.213 114.763 114.554 -0.005 0.000 2.888 205 T HA 0.603 4.953 4.350 0.000 0.000 0.283 205 T C 0.186 174.895 174.700 0.015 0.000 1.013 205 T CA 0.700 62.799 62.100 -0.002 0.000 0.938 205 T CB 1.159 70.018 68.868 -0.015 0.000 1.298 205 T HN 0.678 nan 8.240 nan 0.000 0.580 206 Q N 0.955 120.772 119.800 0.029 0.000 2.378 206 Q HA 0.376 4.716 4.340 0.000 0.000 0.276 206 Q C -0.894 175.142 176.000 0.061 0.000 1.083 206 Q CA -0.947 54.882 55.803 0.043 0.000 0.856 206 Q CB 1.332 30.101 28.738 0.050 0.000 1.383 206 Q HN 0.777 nan 8.270 nan 0.000 0.458 207 M N 4.023 123.662 119.600 0.065 0.000 2.923 207 M HA 0.186 4.666 4.480 0.000 0.000 0.311 207 M C 0.619 176.988 176.300 0.116 0.000 1.376 207 M CA -0.172 55.178 55.300 0.084 0.000 1.468 207 M CB -0.284 32.356 32.600 0.067 0.000 1.151 207 M HN 0.924 nan 8.290 nan 0.000 0.517 208 I N 2.467 123.125 120.570 0.146 0.000 2.236 208 I HA -0.262 3.908 4.170 0.000 0.000 0.249 208 I C -0.053 176.200 176.117 0.227 0.000 1.102 208 I CA 1.693 63.096 61.300 0.172 0.000 1.365 208 I CB 0.096 38.225 38.000 0.214 0.000 1.051 208 I HN 0.759 nan 8.210 nan 0.000 0.420 209 H N -1.636 117.478 119.070 0.074 0.000 3.046 209 H HA 0.329 4.885 4.556 0.000 0.000 0.361 209 H C -1.652 173.738 175.328 0.103 0.000 1.235 209 H CA -0.961 55.125 56.048 0.064 0.000 1.146 209 H CB 1.420 31.184 29.762 0.004 0.000 1.859 209 H HN -0.003 nan 8.280 nan 0.000 0.548 210 F N 4.655 124.185 119.950 -0.699 0.000 2.366 210 F HA 0.493 5.020 4.527 0.000 0.000 0.366 210 F C -1.207 174.208 175.800 -0.642 0.000 1.096 210 F CA -0.600 57.105 58.000 -0.492 0.000 1.060 210 F CB 0.534 39.349 39.000 -0.308 0.000 1.282 210 F HN 0.285 nan 8.300 nan 0.000 0.450 211 V N 8.488 127.959 119.914 -0.739 0.000 2.488 211 V HA 0.285 4.405 4.120 0.000 0.000 0.277 211 V C -1.967 173.665 176.094 -0.771 0.000 1.046 211 V CA -1.475 60.455 62.300 -0.616 0.000 0.986 211 V CB 0.768 32.327 31.823 -0.440 0.000 0.989 211 V HN 0.618 nan 8.190 nan 0.000 0.475 212 P HA 0.342 nan 4.420 nan 0.000 0.277 212 P C -0.685 176.472 177.300 -0.238 0.000 1.271 212 P CA -0.794 62.110 63.100 -0.327 0.000 0.795 212 P CB 0.641 32.272 31.700 -0.115 0.000 1.101 213 R N 1.290 121.708 120.500 -0.136 0.000 2.346 213 R HA 0.226 4.566 4.340 0.000 0.000 0.309 213 R C -0.742 175.535 176.300 -0.039 0.000 1.119 213 R CA -0.293 55.756 56.100 -0.086 0.000 1.112 213 R CB -0.357 29.902 30.300 -0.068 0.000 1.132 213 R HN 0.391 nan 8.270 nan 0.000 0.538 214 D N 1.310 121.695 120.400 -0.025 0.000 2.177 214 D HA 0.104 4.744 4.640 0.000 0.000 0.247 214 D C 0.372 176.682 176.300 0.017 0.000 1.063 214 D CA -0.266 53.738 54.000 0.006 0.000 0.867 214 D CB 1.261 42.074 40.800 0.021 0.000 1.168 214 D HN 0.439 nan 8.370 nan 0.000 0.445 215 N N 2.171 120.881 118.700 0.016 0.000 2.550 215 N HA -0.101 4.639 4.740 0.000 0.000 0.186 215 N C 1.579 177.102 175.510 0.022 0.000 1.110 215 N CA 0.138 53.196 53.050 0.012 0.000 0.912 215 N CB 0.510 39.003 38.487 0.009 0.000 0.968 215 N HN 0.253 nan 8.380 nan 0.000 0.448 216 V N 0.747 120.691 119.914 0.050 0.000 2.626 216 V HA -0.156 3.964 4.120 0.000 0.000 0.252 216 V C 2.199 178.322 176.094 0.049 0.000 1.067 216 V CA 1.037 63.388 62.300 0.086 0.000 1.081 216 V CB -0.168 31.728 31.823 0.121 0.000 0.686 216 V HN -0.002 nan 8.190 nan 0.000 0.468 217 V N -0.067 119.871 119.914 0.039 0.000 2.324 217 V HA -0.339 3.781 4.120 0.000 0.000 0.250 217 V C 2.538 178.597 176.094 -0.060 0.000 1.060 217 V CA 2.460 64.765 62.300 0.007 0.000 1.042 217 V CB -0.723 31.123 31.823 0.039 0.000 0.650 217 V HN 0.554 nan 8.190 nan 0.000 0.450 218 Q N -0.346 119.422 119.800 -0.053 0.000 2.079 218 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 218 Q C 2.350 178.269 176.000 -0.134 0.000 0.974 218 Q CA 1.507 57.263 55.803 -0.079 0.000 0.840 218 Q CB -0.405 28.302 28.738 -0.050 0.000 0.898 218 Q HN 0.547 nan 8.270 nan 0.000 0.430 219 R N -0.341 120.071 120.500 -0.147 0.000 2.115 219 R HA 0.021 4.361 4.340 0.000 0.000 0.230 219 R C 2.026 177.948 176.300 -0.629 0.000 1.111 219 R CA 1.101 57.041 56.100 -0.266 0.000 0.976 219 R CB -0.258 29.974 30.300 -0.114 0.000 0.870 219 R HN 0.241 nan 8.270 nan 0.000 0.445 220 A N 1.091 123.563 122.820 -0.580 0.000 1.930 220 A HA -0.093 4.227 4.320 0.000 0.000 0.215 220 A C 1.687 179.030 177.584 -0.401 0.000 1.176 220 A CA 0.845 52.483 52.037 -0.666 0.000 0.632 220 A CB -0.056 18.768 19.000 -0.294 0.000 0.819 220 A HN 0.242 nan 8.150 nan 0.000 0.445 221 E N 0.027 120.068 120.200 -0.266 0.000 2.427 221 E HA -0.054 4.296 4.350 0.000 0.000 0.196 221 E C 1.661 178.154 176.600 -0.178 0.000 1.028 221 E CA 0.910 57.195 56.400 -0.192 0.000 0.864 221 E CB -0.240 29.380 29.700 -0.134 0.000 0.813 221 E HN 0.914 nan 8.360 nan 0.000 0.514 222 I N -2.037 118.412 120.570 -0.201 0.000 3.251 222 I HA 0.003 4.173 4.170 0.000 0.000 0.277 222 I C 1.617 177.630 176.117 -0.174 0.000 1.268 222 I CA 0.521 61.725 61.300 -0.160 0.000 1.449 222 I CB 0.023 37.939 38.000 -0.140 0.000 1.083 222 I HN -0.157 nan 8.210 nan 0.000 0.464 223 R N 1.428 121.780 120.500 -0.246 0.000 2.426 223 R HA 0.258 4.598 4.340 0.000 0.000 0.263 223 R C 0.378 176.521 176.300 -0.261 0.000 0.961 223 R CA -0.299 55.657 56.100 -0.240 0.000 1.086 223 R CB 0.017 30.141 30.300 -0.292 0.000 1.186 223 R HN 0.223 nan 8.270 nan 0.000 0.537 224 R N 1.592 121.965 120.500 -0.211 0.000 3.591 224 R HA -0.185 4.155 4.340 0.000 0.000 0.268 224 R C -0.273 175.891 176.300 -0.227 0.000 1.102 224 R CA 1.171 57.168 56.100 -0.171 0.000 0.732 224 R CB -0.968 29.273 30.300 -0.099 0.000 1.117 224 R HN 0.349 nan 8.270 nan 0.000 0.472 225 M N -2.516 116.909 119.600 -0.292 0.000 2.691 225 M HA 0.467 4.947 4.480 0.000 0.000 0.293 225 M C 0.139 176.314 176.300 -0.209 0.000 1.259 225 M CA -0.655 54.466 55.300 -0.299 0.000 0.827 225 M CB 1.827 34.142 32.600 -0.476 0.000 1.753 225 M HN 0.018 nan 8.290 nan 0.000 0.465 226 T N -1.133 113.314 114.554 -0.179 0.000 2.868 226 T HA 0.232 4.582 4.350 0.000 0.000 0.292 226 T C 0.852 175.469 174.700 -0.138 0.000 1.028 226 T CA -0.669 61.325 62.100 -0.177 0.000 1.059 226 T CB 1.544 70.313 68.868 -0.165 0.000 0.991 226 T HN 0.573 nan 8.240 nan 0.000 0.531 227 V N 1.940 121.776 119.914 -0.129 0.000 2.626 227 V HA -0.097 4.023 4.120 0.000 0.000 0.252 227 V C 2.264 178.363 176.094 0.008 0.000 1.067 227 V CA 1.217 63.520 62.300 0.005 0.000 1.081 227 V CB -0.887 30.949 31.823 0.022 0.000 0.686 227 V HN 0.839 nan 8.190 nan 0.000 0.468 228 I N 1.154 121.686 120.570 -0.064 0.000 2.127 228 I HA -0.253 3.917 4.170 0.000 0.000 0.241 228 I C 2.533 178.616 176.117 -0.056 0.000 1.075 228 I CA 2.592 63.876 61.300 -0.027 0.000 1.334 228 I CB -1.213 36.783 38.000 -0.006 0.000 1.040 228 I HN 0.648 nan 8.210 nan 0.000 0.405 229 E N -0.687 119.395 120.200 -0.197 0.000 2.385 229 E HA -0.180 4.170 4.350 0.000 0.000 0.194 229 E C 2.245 178.764 176.600 -0.136 0.000 1.013 229 E CA 0.254 56.470 56.400 -0.307 0.000 0.866 229 E CB -0.599 28.569 29.700 -0.887 0.000 0.832 229 E HN 0.564 nan 8.360 nan 0.000 0.500 230 Y N 1.703 121.887 120.300 -0.193 0.000 2.084 230 Y HA -0.102 4.449 4.550 0.000 0.000 0.279 230 Y C 0.341 176.188 175.900 -0.089 0.000 1.119 230 Y CA 1.285 59.300 58.100 -0.141 0.000 1.101 230 Y CB 0.393 38.776 38.460 -0.128 0.000 0.989 230 Y HN 0.005 nan 8.280 nan 0.000 0.484 231 D N -0.702 119.527 120.400 -0.284 0.000 2.421 231 D HA 0.264 4.904 4.640 0.000 0.000 0.254 231 D C -2.268 173.968 176.300 -0.107 0.000 1.238 231 D CA -2.430 51.388 54.000 -0.303 0.000 0.919 231 D CB 1.723 42.275 40.800 -0.414 0.000 1.152 231 D HN -0.043 nan 8.370 nan 0.000 0.552 232 P HA -0.098 nan 4.420 nan 0.000 0.218 232 P C 0.925 178.217 177.300 -0.013 0.000 1.149 232 P CA 0.734 63.824 63.100 -0.017 0.000 0.817 232 P CB 0.361 32.059 31.700 -0.002 0.000 0.785 233 K N -0.456 119.920 120.400 -0.039 0.000 2.555 233 K HA 0.129 4.449 4.320 0.000 0.000 0.193 233 K C 0.644 177.230 176.600 -0.023 0.000 1.032 233 K CA -0.031 56.237 56.287 -0.031 0.000 1.004 233 K CB -0.880 31.591 32.500 -0.047 0.000 0.804 233 K HN 0.051 nan 8.250 nan 0.000 0.496 234 A N 0.462 123.271 122.820 -0.019 0.000 2.371 234 A HA 0.110 4.430 4.320 0.000 0.000 0.257 234 A C 1.115 178.718 177.584 0.031 0.000 1.089 234 A CA -0.253 51.788 52.037 0.006 0.000 0.794 234 A CB 0.451 19.466 19.000 0.026 0.000 1.029 234 A HN 0.274 nan 8.150 nan 0.000 0.488 235 K N 0.322 120.741 120.400 0.031 0.000 2.097 235 K HA -0.204 4.116 4.320 0.000 0.000 0.206 235 K C 1.844 178.472 176.600 0.046 0.000 1.049 235 K CA 2.020 58.327 56.287 0.034 0.000 0.933 235 K CB -0.055 32.461 32.500 0.026 0.000 0.717 235 K HN 0.745 nan 8.250 nan 0.000 0.442 236 Q N 0.166 120.004 119.800 0.063 0.000 2.230 236 Q HA 0.016 4.356 4.340 0.000 0.000 0.202 236 Q C 1.607 177.709 176.000 0.171 0.000 0.963 236 Q CA 1.423 57.273 55.803 0.078 0.000 0.866 236 Q CB -0.136 28.671 28.738 0.116 0.000 0.931 236 Q HN 0.413 nan 8.270 nan 0.000 0.452 237 A N 0.154 123.070 122.820 0.160 0.000 1.902 237 A HA -0.185 4.135 4.320 0.000 0.000 0.217 237 A C 1.594 179.261 177.584 0.139 0.000 1.181 237 A CA 1.826 53.965 52.037 0.171 0.000 0.623 237 A CB -0.566 18.487 19.000 0.089 0.000 0.818 237 A HN 0.495 nan 8.150 nan 0.000 0.443 238 D N -0.616 119.835 120.400 0.084 0.000 2.224 238 D HA -0.069 4.571 4.640 0.000 0.000 0.205 238 D C 1.917 178.244 176.300 0.045 0.000 0.965 238 D CA 0.799 54.832 54.000 0.055 0.000 0.852 238 D CB -0.006 40.817 40.800 0.039 0.000 0.947 238 D HN 0.359 nan 8.370 nan 0.000 0.494 239 E N -0.229 119.999 120.200 0.046 0.000 2.106 239 E HA -0.152 4.198 4.350 0.000 0.000 0.192 239 E C 1.658 178.239 176.600 -0.032 0.000 0.984 239 E CA 0.811 57.231 56.400 0.032 0.000 0.806 239 E CB -0.160 29.517 29.700 -0.039 0.000 0.750 239 E HN 0.454 nan 8.360 nan 0.000 0.458 240 Y N 0.945 121.253 120.300 0.013 0.000 2.263 240 Y HA -0.062 4.488 4.550 -0.000 0.000 0.292 240 Y C 2.501 178.350 175.900 -0.085 0.000 1.130 240 Y CA 1.025 59.104 58.100 -0.035 0.000 1.179 240 Y CB -0.078 38.364 38.460 -0.030 0.000 0.998 240 Y HN -0.042 nan 8.280 nan 0.000 0.532 241 R N -0.499 120.055 120.500 0.089 0.000 2.081 241 R HA -0.150 4.190 4.340 0.000 0.000 0.235 241 R C 2.473 178.739 176.300 -0.057 0.000 1.131 241 R CA 1.118 57.228 56.100 0.017 0.000 0.960 241 R CB -0.594 29.722 30.300 0.026 0.000 0.856 241 R HN 0.294 nan 8.270 nan 0.000 0.436 242 A N 1.283 124.038 122.820 -0.108 0.000 1.940 242 A HA -0.178 4.142 4.320 0.000 0.000 0.219 242 A C 2.053 179.420 177.584 -0.362 0.000 1.176 242 A CA 1.151 53.063 52.037 -0.208 0.000 0.631 242 A CB -0.438 18.422 19.000 -0.233 0.000 0.814 242 A HN 0.239 nan 8.150 nan 0.000 0.446 243 L N -0.198 120.756 121.223 -0.449 0.000 2.027 243 L HA -0.022 4.318 4.340 0.000 0.000 0.206 243 L C 2.650 179.391 176.870 -0.215 0.000 1.074 243 L CA 2.309 56.913 54.840 -0.394 0.000 0.745 243 L CB -1.040 40.885 42.059 -0.224 0.000 0.898 243 L HN 0.323 nan 8.230 nan 0.000 0.433 244 A N -0.447 122.279 122.820 -0.156 0.000 1.978 244 A HA -0.200 4.120 4.320 0.000 0.000 0.220 244 A C 2.358 179.889 177.584 -0.089 0.000 1.170 244 A CA 1.471 53.429 52.037 -0.132 0.000 0.636 244 A CB -0.545 18.404 19.000 -0.086 0.000 0.810 244 A HN 0.485 nan 8.150 nan 0.000 0.448 245 R N 0.055 120.510 120.500 -0.075 0.000 2.080 245 R HA -0.131 4.209 4.340 0.000 0.000 0.236 245 R C 1.936 178.221 176.300 -0.025 0.000 1.137 245 R CA 1.801 57.879 56.100 -0.036 0.000 0.943 245 R CB -0.474 29.800 30.300 -0.042 0.000 0.846 245 R HN 0.588 nan 8.270 nan 0.000 0.431 246 K N 0.296 120.665 120.400 -0.052 0.000 2.288 246 K HA -0.018 4.302 4.320 0.000 0.000 0.201 246 K C 2.095 178.704 176.600 0.016 0.000 1.048 246 K CA 0.647 56.928 56.287 -0.010 0.000 0.956 246 K CB 0.025 32.517 32.500 -0.014 0.000 0.746 246 K HN -0.023 nan 8.250 nan 0.000 0.461 247 V N 0.714 120.600 119.914 -0.047 0.000 2.283 247 V HA -0.186 3.934 4.120 0.000 0.000 0.243 247 V C 2.098 178.204 176.094 0.021 0.000 1.039 247 V CA 1.352 63.608 62.300 -0.075 0.000 1.016 247 V CB -0.036 31.634 31.823 -0.255 0.000 0.650 247 V HN 0.142 nan 8.190 nan 0.000 0.449 248 V N 0.380 120.313 119.914 0.032 0.000 2.307 248 V HA -0.193 3.927 4.120 0.000 0.000 0.245 248 V C 1.916 178.106 176.094 0.160 0.000 1.045 248 V CA 2.345 64.756 62.300 0.185 0.000 1.024 248 V CB -0.443 31.501 31.823 0.201 0.000 0.651 248 V HN 0.611 nan 8.190 nan 0.000 0.449 249 D N 0.339 120.800 120.400 0.101 0.000 2.378 249 D HA -0.008 4.632 4.640 0.000 0.000 0.227 249 D C 0.764 177.120 176.300 0.093 0.000 1.012 249 D CA 0.182 54.233 54.000 0.086 0.000 0.905 249 D CB -0.675 40.161 40.800 0.060 0.000 0.895 249 D HN 0.447 nan 8.370 nan 0.000 0.532 250 N N 1.398 120.170 118.700 0.119 0.000 2.468 250 N HA -0.041 4.699 4.740 0.000 0.000 0.265 250 N C 0.829 176.407 175.510 0.114 0.000 1.199 250 N CA 0.261 53.391 53.050 0.132 0.000 0.928 250 N CB 0.648 39.260 38.487 0.207 0.000 1.059 250 N HN -0.247 nan 8.380 nan 0.000 0.467 251 K N 2.359 122.810 120.400 0.085 0.000 2.435 251 K HA 0.139 4.459 4.320 0.000 0.000 0.199 251 K C -0.110 176.518 176.600 0.047 0.000 1.153 251 K CA -0.153 56.171 56.287 0.063 0.000 0.974 251 K CB 0.116 32.646 32.500 0.050 0.000 0.997 251 K HN 0.442 nan 8.250 nan 0.000 0.547 252 L N 2.715 123.966 121.223 0.046 0.000 2.385 252 L HA 0.235 4.575 4.340 0.000 0.000 0.281 252 L C -1.289 175.582 176.870 0.002 0.000 1.106 252 L CA -0.081 54.774 54.840 0.025 0.000 0.856 252 L CB -0.170 41.907 42.059 0.030 0.000 1.186 252 L HN -0.044 nan 8.230 nan 0.000 0.453 253 L N 6.975 128.190 121.223 -0.014 0.000 2.529 253 L HA 0.369 4.709 4.340 0.000 0.000 0.260 253 L C -0.117 176.729 176.870 -0.041 0.000 0.997 253 L CA -0.270 54.541 54.840 -0.048 0.000 0.885 253 L CB 1.744 43.780 42.059 -0.039 0.000 1.185 253 L HN 0.424 nan 8.230 nan 0.000 0.442 254 V N 0.100 119.985 119.914 -0.049 0.000 2.850 254 V HA 0.589 4.709 4.120 0.000 0.000 0.315 254 V C 0.217 176.285 176.094 -0.043 0.000 1.064 254 V CA -0.930 61.348 62.300 -0.036 0.000 0.979 254 V CB 2.310 34.117 31.823 -0.027 0.000 1.039 254 V HN 0.601 nan 8.190 nan 0.000 0.452 255 I N 4.929 125.480 120.570 -0.032 0.000 2.322 255 I HA 0.424 4.594 4.170 0.000 0.000 0.292 255 I C -1.742 174.357 176.117 -0.031 0.000 1.060 255 I CA -1.800 59.481 61.300 -0.031 0.000 1.309 255 I CB 1.435 39.422 38.000 -0.022 0.000 1.415 255 I HN 0.705 nan 8.210 nan 0.000 0.492 256 P HA 0.179 nan 4.420 nan 0.000 0.275 256 P C -1.687 175.594 177.300 -0.030 0.000 1.270 256 P CA -0.358 62.721 63.100 -0.035 0.000 0.791 256 P CB 0.465 32.139 31.700 -0.043 0.000 1.089 257 N N -2.164 116.520 118.700 -0.028 0.000 2.571 257 N HA 0.411 5.151 4.740 0.000 0.000 0.286 257 N C -3.090 172.403 175.510 -0.028 0.000 1.138 257 N CA -1.666 51.368 53.050 -0.026 0.000 0.859 257 N CB 0.628 39.103 38.487 -0.019 0.000 1.414 257 N HN 0.065 nan 8.380 nan 0.000 0.529 258 P HA 0.154 nan 4.420 nan 0.000 0.270 258 P C -0.211 177.071 177.300 -0.031 0.000 1.227 258 P CA -0.261 62.813 63.100 -0.043 0.000 0.788 258 P CB 0.599 32.265 31.700 -0.058 0.000 0.926 259 I N -2.707 117.843 120.570 -0.033 0.000 2.750 259 I HA 0.579 4.749 4.170 0.000 0.000 0.308 259 I C 0.396 176.505 176.117 -0.013 0.000 1.016 259 I CA -0.970 60.321 61.300 -0.016 0.000 1.098 259 I CB 1.776 39.772 38.000 -0.006 0.000 1.279 259 I HN 0.267 nan 8.210 nan 0.000 0.454 260 T N 0.573 115.128 114.554 0.003 0.000 2.766 260 T HA 0.151 4.501 4.350 0.000 0.000 0.295 260 T C 0.704 175.422 174.700 0.030 0.000 1.024 260 T CA -0.452 61.656 62.100 0.013 0.000 1.018 260 T CB 1.090 69.969 68.868 0.018 0.000 1.002 260 T HN 0.800 nan 8.240 nan 0.000 0.532 261 M N 0.562 120.194 119.600 0.053 0.000 2.296 261 M HA 0.038 4.518 4.480 0.000 0.000 0.265 261 M C 1.179 177.521 176.300 0.071 0.000 1.064 261 M CA 1.509 56.864 55.300 0.090 0.000 1.109 261 M CB -1.184 31.490 32.600 0.124 0.000 1.396 261 M HN 0.769 nan 8.290 nan 0.000 0.430 262 D N -0.127 120.304 120.400 0.050 0.000 2.144 262 D HA -0.138 4.502 4.640 0.000 0.000 0.200 262 D C 1.756 178.081 176.300 0.043 0.000 0.978 262 D CA 1.379 55.404 54.000 0.042 0.000 0.833 262 D CB -0.089 40.731 40.800 0.032 0.000 0.961 262 D HN 0.536 nan 8.370 nan 0.000 0.470 263 E N -0.313 119.911 120.200 0.039 0.000 2.150 263 E HA -0.109 4.241 4.350 0.000 0.000 0.193 263 E C 1.742 178.372 176.600 0.049 0.000 0.985 263 E CA 0.284 56.707 56.400 0.039 0.000 0.814 263 E CB 0.075 29.791 29.700 0.028 0.000 0.752 263 E HN 0.163 nan 8.360 nan 0.000 0.466 264 L N 1.293 122.549 121.223 0.054 0.000 2.131 264 L HA -0.080 4.260 4.340 0.000 0.000 0.206 264 L C 1.846 178.761 176.870 0.074 0.000 1.087 264 L CA 1.650 56.529 54.840 0.065 0.000 0.767 264 L CB -0.055 42.053 42.059 0.082 0.000 0.917 264 L HN -0.010 nan 8.230 nan 0.000 0.441 265 E N -0.400 119.843 120.200 0.071 0.000 2.072 265 E HA -0.258 4.092 4.350 0.000 0.000 0.191 265 E C 1.859 178.497 176.600 0.063 0.000 0.985 265 E CA 1.343 57.781 56.400 0.063 0.000 0.801 265 E CB 0.039 29.770 29.700 0.052 0.000 0.750 265 E HN 0.696 nan 8.360 nan 0.000 0.452 266 E N 0.826 121.062 120.200 0.060 0.000 2.208 266 E HA -0.155 4.195 4.350 0.000 0.000 0.193 266 E C 1.907 178.560 176.600 0.088 0.000 0.988 266 E CA 0.489 56.925 56.400 0.060 0.000 0.828 266 E CB -0.336 29.391 29.700 0.046 0.000 0.763 266 E HN 0.125 nan 8.360 nan 0.000 0.478 267 L N 0.363 121.651 121.223 0.109 0.000 2.056 267 L HA 0.034 4.374 4.340 0.000 0.000 0.207 267 L C 2.078 179.096 176.870 0.246 0.000 1.078 267 L CA 1.576 56.523 54.840 0.178 0.000 0.749 267 L CB -0.237 41.902 42.059 0.133 0.000 0.901 267 L HN 0.235 nan 8.230 nan 0.000 0.433 268 L N -1.602 119.713 121.223 0.153 0.000 2.313 268 L HA -0.109 4.231 4.340 0.000 0.000 0.214 268 L C 2.323 179.274 176.870 0.135 0.000 1.119 268 L CA 0.710 55.638 54.840 0.145 0.000 0.809 268 L CB -0.343 41.767 42.059 0.085 0.000 0.933 268 L HN 0.326 nan 8.230 nan 0.000 0.449 269 M N -1.037 118.625 119.600 0.102 0.000 2.349 269 M HA -0.117 4.363 4.480 0.000 0.000 0.266 269 M C 2.005 178.338 176.300 0.055 0.000 1.076 269 M CA 1.257 56.598 55.300 0.067 0.000 1.126 269 M CB -0.032 32.595 32.600 0.046 0.000 1.392 269 M HN 0.194 nan 8.290 nan 0.000 0.440 270 E N 0.070 120.313 120.200 0.071 0.000 2.028 270 E HA -0.116 4.234 4.350 0.000 0.000 0.190 270 E C 1.425 177.964 176.600 -0.102 0.000 0.984 270 E CA 1.182 57.566 56.400 -0.028 0.000 0.800 270 E CB 0.056 29.727 29.700 -0.049 0.000 0.758 270 E HN 0.399 nan 8.360 nan 0.000 0.448 271 F N -0.269 119.685 119.950 0.006 0.000 2.771 271 F HA 0.069 4.596 4.527 0.000 0.000 0.299 271 F C 1.626 177.429 175.800 0.006 0.000 1.177 271 F CA 0.927 58.931 58.000 0.005 0.000 1.450 271 F CB 0.406 39.411 39.000 0.009 0.000 1.114 271 F HN 0.185 nan 8.300 nan 0.000 0.587 272 G N -0.360 108.518 108.800 0.129 0.000 2.176 272 G HA2 -0.281 3.679 3.960 0.000 0.000 0.253 272 G HA3 -0.281 3.679 3.960 0.000 0.000 0.253 272 G C 1.103 176.051 174.900 0.079 0.000 0.979 272 G CA 0.419 45.565 45.100 0.077 0.000 0.641 272 G HN 0.232 nan 8.290 nan 0.000 0.530 273 I N 0.003 120.634 120.570 0.101 0.000 2.233 273 I HA 0.198 4.368 4.170 0.000 0.000 0.243 273 I C 1.824 177.971 176.117 0.050 0.000 1.093 273 I CA 1.163 62.504 61.300 0.070 0.000 1.380 273 I CB -0.690 37.352 38.000 0.070 0.000 1.067 273 I HN 0.482 nan 8.210 nan 0.000 0.413 274 M N 0.890 120.523 119.600 0.054 0.000 2.318 274 M HA 0.201 4.681 4.480 0.000 0.000 0.347 274 M C 0.272 176.592 176.300 0.033 0.000 1.175 274 M CA -0.181 55.143 55.300 0.039 0.000 1.075 274 M CB 1.490 34.115 32.600 0.042 0.000 1.614 274 M HN 0.017 nan 8.290 nan 0.000 0.456 275 E N 1.741 121.955 120.200 0.023 0.000 2.404 275 E HA 0.119 4.469 4.350 0.000 0.000 0.261 275 E C -0.771 175.839 176.600 0.016 0.000 1.074 275 E CA -0.189 56.222 56.400 0.018 0.000 0.917 275 E CB 1.022 30.729 29.700 0.013 0.000 0.965 275 E HN 0.539 nan 8.360 nan 0.000 0.433 276 V N 4.823 124.745 119.914 0.013 0.000 2.008 276 V HA -0.038 4.082 4.120 0.000 0.000 0.262 276 V C 0.218 176.316 176.094 0.008 0.000 1.580 276 V CA -0.256 62.050 62.300 0.010 0.000 1.515 276 V CB -0.830 30.997 31.823 0.006 0.000 1.474 276 V HN 0.484 nan 8.190 nan 0.000 0.504 277 E N 1.170 121.375 120.200 0.009 0.000 2.406 277 E HA -0.032 4.318 4.350 0.000 0.000 0.258 277 E C -0.259 176.345 176.600 0.006 0.000 1.043 277 E CA -0.246 56.159 56.400 0.007 0.000 0.929 277 E CB 0.667 30.372 29.700 0.008 0.000 0.969 277 E HN 0.416 nan 8.360 nan 0.000 0.462 278 D N 2.921 123.324 120.400 0.004 0.000 2.371 278 D HA -0.046 4.594 4.640 0.000 0.000 0.256 278 D C 0.940 177.242 176.300 0.004 0.000 1.193 278 D CA -0.229 53.773 54.000 0.004 0.000 0.881 278 D CB 0.924 41.726 40.800 0.003 0.000 1.143 278 D HN 0.630 nan 8.370 nan 0.000 0.473 279 E N 1.878 122.081 120.200 0.004 0.000 2.285 279 E HA -0.106 4.244 4.350 0.000 0.000 0.194 279 E C 1.456 178.058 176.600 0.003 0.000 0.997 279 E CA 0.880 57.282 56.400 0.004 0.000 0.845 279 E CB -0.111 29.591 29.700 0.004 0.000 0.782 279 E HN 0.197 nan 8.360 nan 0.000 0.491 280 S N -0.050 115.652 115.700 0.003 0.000 2.423 280 S HA -0.038 4.432 4.470 0.000 0.000 0.231 280 S C 1.805 176.406 174.600 0.002 0.000 1.014 280 S CA 1.024 59.225 58.200 0.002 0.000 0.965 280 S CB -0.523 62.678 63.200 0.002 0.000 0.785 280 S HN 0.580 nan 8.310 nan 0.000 0.495 281 I N -1.050 119.522 120.570 0.002 0.000 3.427 281 I HA 0.370 4.540 4.170 0.000 0.000 0.288 281 I C 0.876 176.994 176.117 0.002 0.000 1.249 281 I CA -0.245 61.056 61.300 0.002 0.000 1.421 281 I CB -0.280 37.721 38.000 0.002 0.000 1.086 281 I HN 0.024 nan 8.210 nan 0.000 0.448 282 V N 4.150 124.065 119.914 0.002 0.000 2.617 282 V HA 0.255 4.375 4.120 0.000 0.000 0.304 282 V C 1.393 177.488 176.094 0.002 0.000 1.040 282 V CA 1.521 63.823 62.300 0.002 0.000 1.149 282 V CB -0.094 31.731 31.823 0.003 0.000 0.914 282 V HN 0.847 nan 8.190 nan 0.000 0.487 283 G N 4.406 113.207 108.800 0.002 0.000 2.143 283 G HA2 -0.182 3.778 3.960 0.000 0.000 0.249 283 G HA3 -0.182 3.778 3.960 0.000 0.000 0.249 283 G C 0.082 174.983 174.900 0.001 0.000 0.981 283 G CA 0.368 45.469 45.100 0.001 0.000 0.665 283 G HN 0.712 nan 8.290 nan 0.000 0.528 284 K N 1.078 121.479 120.400 0.001 0.000 2.318 284 K HA 0.652 4.972 4.320 0.000 0.000 0.249 284 K C 0.778 177.378 176.600 0.001 0.000 0.942 284 K CA 0.095 56.382 56.287 0.001 0.000 0.808 284 K CB 1.468 33.968 32.500 0.001 0.000 1.189 284 K HN 0.391 nan 8.250 nan 0.000 0.428 285 T N -1.317 113.237 114.554 0.001 0.000 2.860 285 T HA 0.232 4.582 4.350 0.000 0.000 0.299 285 T C 1.442 176.142 174.700 0.000 0.000 1.045 285 T CA -0.023 62.078 62.100 0.000 0.000 1.071 285 T CB 1.085 69.953 68.868 0.000 0.000 0.985 285 T HN 0.486 nan 8.240 nan 0.000 0.537 286 A N 1.582 124.402 122.820 0.000 0.000 1.978 286 A HA -0.095 4.225 4.320 0.000 0.000 0.220 286 A C 2.072 179.656 177.584 0.000 0.000 1.170 286 A CA 1.637 53.674 52.037 0.000 0.000 0.636 286 A CB -0.936 18.064 19.000 0.000 0.000 0.810 286 A HN 0.994 nan 8.150 nan 0.000 0.448 287 E N 0.131 120.331 120.200 0.000 0.000 2.409 287 E HA -0.130 4.220 4.350 0.000 0.000 0.198 287 E C 1.574 178.174 176.600 0.000 0.000 1.024 287 E CA 1.325 57.725 56.400 0.000 0.000 0.861 287 E CB -0.208 29.492 29.700 0.000 0.000 0.788 287 E HN 0.801 nan 8.360 nan 0.000 0.521 288 E N 0.650 120.850 120.200 0.000 0.000 2.256 288 E HA 0.061 4.411 4.350 0.000 0.000 0.198 288 E C 0.374 176.974 176.600 0.000 0.000 0.908 288 E CA 0.714 57.114 56.400 0.000 0.000 0.915 288 E CB 0.745 30.445 29.700 0.001 0.000 0.890 288 E HN 0.179 nan 8.360 nan 0.000 0.484 289 V N 0.000 119.914 119.914 0.001 0.000 2.409 289 V HA 0.000 4.120 4.120 0.000 0.000 0.244 289 V CA 0.000 62.300 62.300 0.001 0.000 1.235 289 V CB 0.000 31.823 31.823 0.001 0.000 1.184 289 V HN 0.000 nan 8.190 nan 0.000 0.556