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 2qw9_1_B DATA FIRST_RESID 3 DATA SEQUENCE KGPAVGIDLG TTYSCVGVFQ HGKVEIIAND QGNRTTPSYV AFTDTERLIG DATA SEQUENCE DAAKNQVAMN PTNTVFDAKR LIGRRFDDAV VQSDMKHWPF MVVNDAGRPK DATA SEQUENCE VQVEYKGETK SFYPEEVSSM VLTKMKEIAE AYLGKTVTNA VVTVPAYFND DATA SEQUENCE SQRQATKDAG TIAGLNVLRI INEPTAAAIA YGLDKKVGAE RNVLIFDLGG DATA SEQUENCE GTFDVSILTI EDGIFEVKST AGDTHLGGED FDNRMVNHFI AEFKRKHKKD DATA SEQUENCE ISENKRAVRR LRTACERAKR TLSSSTQASI EIDSLYEGID FYTSITRARF DATA SEQUENCE EELNADLFRG TLDPVEKALR DAKLDKSQIH DIVLVGGSTR IPKIQKLLQD DATA SEQUENCE FFNGKELNKS INPDEAVAYG AAVQAAILSG DK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.599 176.600 -0.002 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 4 G N 2.349 111.148 108.800 -0.002 0.000 2.682 4 G HA2 0.693 4.651 3.960 -0.002 0.000 0.303 4 G HA3 0.693 4.651 3.960 -0.002 0.000 0.303 4 G C -2.927 171.972 174.900 -0.001 0.000 1.341 4 G CA -0.731 44.367 45.100 -0.003 0.000 0.784 4 G HN 0.306 nan 8.290 nan 0.000 0.497 5 P HA 0.523 nan 4.420 nan 0.000 0.274 5 P C -0.419 176.888 177.300 0.012 0.000 1.231 5 P CA -0.109 62.994 63.100 0.006 0.000 0.790 5 P CB 1.250 32.956 31.700 0.010 0.000 0.951 6 A N 1.681 124.510 122.820 0.014 0.000 2.309 6 A HA 0.598 4.916 4.320 -0.002 0.000 0.298 6 A C -0.004 177.592 177.584 0.020 0.000 1.165 6 A CA -0.440 51.604 52.037 0.012 0.000 0.821 6 A CB 0.314 19.316 19.000 0.003 0.000 1.102 6 A HN 0.447 nan 8.150 nan 0.000 0.500 7 V N -0.155 119.768 119.914 0.015 0.000 3.019 7 V HA 0.964 5.083 4.120 -0.002 0.000 0.317 7 V C 0.288 176.386 176.094 0.006 0.000 1.094 7 V CA -0.254 62.056 62.300 0.017 0.000 1.000 7 V CB 1.570 33.406 31.823 0.022 0.000 1.060 7 V HN 1.276 nan 8.190 nan 0.000 0.443 8 G N 1.989 110.792 108.800 0.004 0.000 2.368 8 G HA2 0.717 4.675 3.960 -0.002 0.000 0.320 8 G HA3 0.717 4.675 3.960 -0.002 0.000 0.320 8 G C -0.963 173.938 174.900 0.001 0.000 1.158 8 G CA -0.681 44.417 45.100 -0.002 0.000 0.912 8 G HN 0.792 nan 8.290 nan 0.000 0.456 9 I N 2.048 122.618 120.570 -0.001 0.000 2.418 9 I HA 0.186 4.355 4.170 -0.002 0.000 0.287 9 I C -1.102 175.014 176.117 -0.002 0.000 1.008 9 I CA -0.834 60.467 61.300 0.003 0.000 1.104 9 I CB 2.324 40.327 38.000 0.004 0.000 1.264 9 I HN 0.356 nan 8.210 nan 0.000 0.438 10 D N 7.265 127.669 120.400 0.006 0.000 2.380 10 D HA 0.164 4.802 4.640 -0.002 0.000 0.230 10 D C -0.737 175.570 176.300 0.013 0.000 1.154 10 D CA -0.374 53.627 54.000 0.002 0.000 0.859 10 D CB 1.142 41.952 40.800 0.016 0.000 1.045 10 D HN 0.260 nan 8.370 nan 0.000 0.495 11 L N 5.045 126.267 121.223 -0.001 0.000 2.358 11 L HA 0.525 4.863 4.340 -0.002 0.000 0.274 11 L C 0.408 177.288 176.870 0.017 0.000 1.136 11 L CA -0.245 54.602 54.840 0.013 0.000 0.970 11 L CB 0.390 42.456 42.059 0.011 0.000 1.314 11 L HN 0.379 nan 8.230 nan 0.000 0.427 12 G N 1.923 110.751 108.800 0.047 0.000 2.476 12 G HA2 0.328 4.287 3.960 -0.002 0.000 0.286 12 G HA3 0.328 4.287 3.960 -0.002 0.000 0.286 12 G C 0.623 175.573 174.900 0.082 0.000 1.177 12 G CA 0.065 45.204 45.100 0.065 0.000 0.870 12 G HN 0.561 nan 8.290 nan 0.000 0.528 13 T N 0.110 114.721 114.554 0.095 0.000 2.684 13 T HA -0.190 4.159 4.350 -0.002 0.000 0.267 13 T C 2.619 177.396 174.700 0.129 0.000 1.036 13 T CA 2.463 64.635 62.100 0.120 0.000 1.148 13 T CB -0.257 68.694 68.868 0.137 0.000 0.863 13 T HN 0.746 nan 8.240 nan 0.000 0.436 14 T N -2.384 112.262 114.554 0.153 0.000 3.018 14 T HA 0.266 4.615 4.350 -0.002 0.000 0.246 14 T C 0.118 174.788 174.700 -0.049 0.000 1.026 14 T CA -0.231 61.945 62.100 0.126 0.000 1.081 14 T CB 0.041 69.034 68.868 0.209 0.000 0.970 14 T HN 0.311 nan 8.240 nan 0.000 0.475 15 Y N 0.536 120.903 120.300 0.112 0.000 2.562 15 Y HA 0.681 5.230 4.550 -0.003 0.000 0.345 15 Y C -0.302 175.631 175.900 0.055 0.000 1.045 15 Y CA -1.018 57.131 58.100 0.081 0.000 1.028 15 Y CB 2.662 41.156 38.460 0.057 0.000 1.297 15 Y HN 0.033 nan 8.280 nan 0.000 0.463 16 S N 0.688 116.517 115.700 0.215 0.000 2.600 16 S HA 0.734 5.202 4.470 -0.002 0.000 0.300 16 S C -1.559 173.105 174.600 0.106 0.000 1.087 16 S CA -0.663 57.610 58.200 0.121 0.000 0.965 16 S CB 1.991 65.233 63.200 0.070 0.000 1.089 16 S HN 0.715 nan 8.310 nan 0.000 0.496 17 C N 1.932 121.270 119.300 0.063 0.000 2.782 17 C HA 0.811 5.269 4.460 -0.002 0.000 0.328 17 C C -1.039 173.965 174.990 0.022 0.000 1.145 17 C CA -0.302 58.741 59.018 0.041 0.000 1.358 17 C CB 0.616 28.380 27.740 0.040 0.000 1.841 17 C HN 0.747 nan 8.230 nan 0.000 0.477 18 V N 5.454 125.372 119.914 0.007 0.000 2.588 18 V HA 0.957 5.076 4.120 -0.002 0.000 0.304 18 V C 0.180 176.262 176.094 -0.020 0.000 1.042 18 V CA 0.775 63.074 62.300 -0.000 0.000 0.877 18 V CB 1.699 33.525 31.823 0.005 0.000 0.996 18 V HN 1.289 nan 8.190 nan 0.000 0.425 19 G N 3.588 112.378 108.800 -0.017 0.000 2.569 19 G HA2 0.705 4.664 3.960 -0.002 0.000 0.300 19 G HA3 0.705 4.664 3.960 -0.002 0.000 0.300 19 G C -1.670 173.220 174.900 -0.018 0.000 1.269 19 G CA -0.600 44.475 45.100 -0.041 0.000 0.959 19 G HN 1.160 nan 8.290 nan 0.000 0.478 20 V N 0.801 120.703 119.914 -0.020 0.000 2.760 20 V HA 0.704 4.823 4.120 -0.002 0.000 0.309 20 V C -1.666 174.437 176.094 0.015 0.000 1.077 20 V CA -1.070 61.246 62.300 0.028 0.000 0.910 20 V CB 1.670 33.537 31.823 0.073 0.000 1.008 20 V HN 0.712 nan 8.190 nan 0.000 0.424 21 F N 6.215 126.102 119.950 -0.105 0.000 2.391 21 F HA 0.667 5.192 4.527 -0.003 0.000 0.359 21 F C 0.030 175.764 175.800 -0.109 0.000 1.122 21 F CA 0.218 58.142 58.000 -0.127 0.000 1.120 21 F CB 0.892 39.816 39.000 -0.126 0.000 1.142 21 F HN 0.556 nan 8.300 nan 0.000 0.483 22 Q N 5.025 124.508 119.800 -0.530 0.000 2.271 22 Q HA 0.226 4.564 4.340 -0.002 0.000 0.268 22 Q C -1.067 174.618 176.000 -0.524 0.000 1.021 22 Q CA -1.032 54.493 55.803 -0.463 0.000 0.802 22 Q CB 1.913 30.522 28.738 -0.214 0.000 1.282 22 Q HN 0.897 nan 8.270 nan 0.000 0.431 23 H N 0.640 119.530 119.070 -0.301 0.000 2.677 23 H HA -0.201 4.353 4.556 -0.002 0.000 0.321 23 H C 0.913 176.048 175.328 -0.321 0.000 1.171 23 H CA 0.953 56.871 56.048 -0.217 0.000 1.139 23 H CB -1.450 28.229 29.762 -0.138 0.000 1.515 23 H HN 1.157 nan 8.280 nan 0.000 0.423 24 G N -0.289 108.221 108.800 -0.483 0.000 2.179 24 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.257 24 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.257 24 G C 0.130 174.761 174.900 -0.448 0.000 1.010 24 G CA 0.739 45.625 45.100 -0.357 0.000 0.736 24 G HN 0.630 nan 8.290 nan 0.000 0.513 25 K N -0.770 119.167 120.400 -0.771 0.000 2.498 25 K HA 0.534 4.852 4.320 -0.002 0.000 0.254 25 K C -0.487 175.800 176.600 -0.522 0.000 0.933 25 K CA -0.896 55.137 56.287 -0.423 0.000 0.806 25 K CB 2.904 35.275 32.500 -0.215 0.000 1.301 25 K HN 0.009 nan 8.250 nan 0.000 0.432 26 V N 2.424 122.107 119.914 -0.384 0.000 2.432 26 V HA 0.154 4.272 4.120 -0.002 0.000 0.275 26 V C -0.132 175.798 176.094 -0.272 0.000 1.043 26 V CA -0.360 61.690 62.300 -0.417 0.000 0.925 26 V CB 1.207 32.457 31.823 -0.956 0.000 0.985 26 V HN 0.685 nan 8.190 nan 0.000 0.466 27 E N 5.395 125.486 120.200 -0.182 0.000 2.134 27 E HA 0.382 4.730 4.350 -0.002 0.000 0.278 27 E C -0.845 175.656 176.600 -0.165 0.000 0.959 27 E CA -0.494 55.818 56.400 -0.146 0.000 0.783 27 E CB 0.911 30.551 29.700 -0.100 0.000 1.095 27 E HN 0.445 nan 8.360 nan 0.000 0.399 28 I N 6.098 126.581 120.570 -0.145 0.000 2.371 28 I HA 0.208 4.377 4.170 -0.002 0.000 0.290 28 I C 0.197 176.195 176.117 -0.199 0.000 1.028 28 I CA -0.446 60.782 61.300 -0.121 0.000 1.345 28 I CB 0.601 38.572 38.000 -0.048 0.000 1.407 28 I HN 0.661 nan 8.210 nan 0.000 0.501 29 I N 5.732 126.181 120.570 -0.201 0.000 2.312 29 I HA 0.277 4.446 4.170 -0.002 0.000 0.291 29 I C 0.803 176.815 176.117 -0.175 0.000 1.031 29 I CA -0.420 60.700 61.300 -0.299 0.000 1.293 29 I CB 1.232 39.091 38.000 -0.235 0.000 1.403 29 I HN 0.615 nan 8.210 nan 0.000 0.484 30 A N 5.889 128.597 122.820 -0.186 0.000 2.462 30 A HA 0.240 4.559 4.320 -0.002 0.000 0.243 30 A C 0.247 177.802 177.584 -0.049 0.000 1.076 30 A CA -0.456 51.525 52.037 -0.093 0.000 0.773 30 A CB 0.031 18.984 19.000 -0.080 0.000 1.010 30 A HN 0.853 nan 8.150 nan 0.000 0.493 31 N N 0.665 119.352 118.700 -0.021 0.000 2.366 31 N HA 0.142 4.880 4.740 -0.002 0.000 0.277 31 N C 0.135 175.647 175.510 0.003 0.000 1.275 31 N CA 0.139 53.188 53.050 -0.002 0.000 0.964 31 N CB 0.001 38.492 38.487 0.005 0.000 1.167 31 N HN 0.623 nan 8.380 nan 0.000 0.568 32 D N -2.191 118.213 120.400 0.007 0.000 2.310 32 D HA -0.147 4.492 4.640 -0.002 0.000 0.212 32 D C 0.896 177.198 176.300 0.004 0.000 0.965 32 D CA 0.871 54.876 54.000 0.009 0.000 0.879 32 D CB -0.147 40.658 40.800 0.008 0.000 0.921 32 D HN 0.414 nan 8.370 nan 0.000 0.510 33 Q N -0.056 119.744 119.800 0.001 0.000 2.403 33 Q HA 0.150 4.488 4.340 -0.002 0.000 0.203 33 Q C 1.498 177.496 176.000 -0.003 0.000 0.932 33 Q CA 0.759 56.561 55.803 -0.001 0.000 0.945 33 Q CB 0.783 29.520 28.738 -0.002 0.000 1.045 33 Q HN 0.557 nan 8.270 nan 0.000 0.511 34 G N 1.644 110.441 108.800 -0.005 0.000 2.159 34 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.256 34 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.256 34 G C 0.010 174.899 174.900 -0.018 0.000 0.977 34 G CA -0.048 45.045 45.100 -0.011 0.000 0.652 34 G HN 0.277 nan 8.290 nan 0.000 0.531 35 N N -0.059 118.634 118.700 -0.012 0.000 2.472 35 N HA 0.458 5.197 4.740 -0.002 0.000 0.277 35 N C 1.232 176.731 175.510 -0.018 0.000 1.081 35 N CA -0.386 52.657 53.050 -0.013 0.000 0.973 35 N CB 1.029 39.520 38.487 0.007 0.000 1.105 35 N HN 0.317 nan 8.380 nan 0.000 0.470 36 R N -0.388 120.093 120.500 -0.031 0.000 2.299 36 R HA 0.025 4.363 4.340 -0.002 0.000 0.197 36 R C 0.523 176.814 176.300 -0.014 0.000 0.971 36 R CA 0.532 56.611 56.100 -0.036 0.000 1.030 36 R CB 0.086 30.359 30.300 -0.045 0.000 0.932 36 R HN 0.657 nan 8.270 nan 0.000 0.477 37 T N -3.037 111.516 114.554 -0.001 0.000 2.916 37 T HA 0.506 4.854 4.350 -0.002 0.000 0.292 37 T C -0.274 174.520 174.700 0.158 0.000 1.055 37 T CA -0.752 61.384 62.100 0.060 0.000 1.009 37 T CB 2.669 71.530 68.868 -0.012 0.000 1.118 37 T HN -0.230 nan 8.240 nan 0.000 0.497 38 T N 3.284 117.983 114.554 0.242 0.000 2.879 38 T HA 0.547 4.895 4.350 -0.002 0.000 0.290 38 T C -2.903 171.895 174.700 0.164 0.000 0.993 38 T CA -1.124 61.088 62.100 0.186 0.000 0.975 38 T CB 1.615 70.529 68.868 0.078 0.000 0.981 38 T HN 0.453 nan 8.240 nan 0.000 0.439 39 P HA 0.094 nan 4.420 nan 0.000 0.264 39 P C -0.168 177.105 177.300 -0.045 0.000 1.183 39 P CA -0.057 62.810 63.100 -0.387 0.000 0.763 39 P CB 0.264 31.694 31.700 -0.450 0.000 0.807 40 S N 2.444 118.153 115.700 0.015 0.000 4.085 40 S HA 0.155 4.624 4.470 -0.002 0.000 0.189 40 S C -0.372 174.267 174.600 0.064 0.000 1.392 40 S CA 0.152 58.382 58.200 0.049 0.000 0.972 40 S CB -1.251 61.963 63.200 0.024 0.000 1.482 40 S HN 0.319 nan 8.310 nan 0.000 0.446 41 Y N 0.096 120.326 120.300 -0.116 0.000 2.446 41 Y HA 0.590 5.139 4.550 -0.003 0.000 0.345 41 Y C -0.074 175.734 175.900 -0.154 0.000 0.984 41 Y CA -1.094 56.950 58.100 -0.094 0.000 1.058 41 Y CB 1.594 39.993 38.460 -0.101 0.000 1.220 41 Y HN 0.020 nan 8.280 nan 0.000 0.455 42 V N 2.620 122.473 119.914 -0.101 0.000 2.686 42 V HA 0.875 4.994 4.120 -0.002 0.000 0.306 42 V C -0.699 175.196 176.094 -0.332 0.000 1.065 42 V CA -0.941 61.187 62.300 -0.285 0.000 0.894 42 V CB 1.579 33.164 31.823 -0.397 0.000 1.004 42 V HN 0.855 nan 8.190 nan 0.000 0.424 43 A N 4.162 126.712 122.820 -0.449 0.000 2.374 43 A HA 0.981 5.300 4.320 -0.002 0.000 0.317 43 A C -1.389 175.814 177.584 -0.635 0.000 1.094 43 A CA -0.424 51.416 52.037 -0.330 0.000 0.765 43 A CB 1.253 20.199 19.000 -0.091 0.000 1.268 43 A HN 0.630 nan 8.150 nan 0.000 0.438 44 F N 0.824 120.717 119.950 -0.096 0.000 2.507 44 F HA 0.640 5.166 4.527 -0.003 0.000 0.325 44 F C 0.949 176.806 175.800 0.096 0.000 1.116 44 F CA -0.117 57.829 58.000 -0.090 0.000 0.930 44 F CB 2.733 41.636 39.000 -0.161 0.000 1.146 44 F HN 0.749 nan 8.300 nan 0.000 0.447 45 T N -2.585 112.174 114.554 0.341 0.000 2.724 45 T HA 0.308 4.656 4.350 -0.002 0.000 0.274 45 T C 0.510 175.364 174.700 0.257 0.000 0.984 45 T CA -0.647 61.600 62.100 0.246 0.000 1.024 45 T CB 1.300 70.253 68.868 0.143 0.000 1.320 45 T HN 0.346 nan 8.240 nan 0.000 0.555 46 D N 0.738 121.227 120.400 0.149 0.000 2.182 46 D HA -0.021 4.618 4.640 -0.002 0.000 0.201 46 D C 1.986 178.326 176.300 0.066 0.000 0.986 46 D CA 2.298 56.353 54.000 0.092 0.000 0.847 46 D CB -0.196 40.641 40.800 0.061 0.000 0.942 46 D HN 0.832 nan 8.370 nan 0.000 0.467 47 T N -3.716 110.896 114.554 0.096 0.000 2.980 47 T HA 0.138 4.487 4.350 -0.002 0.000 0.252 47 T C 0.569 175.341 174.700 0.119 0.000 0.962 47 T CA -0.399 61.741 62.100 0.068 0.000 0.932 47 T CB 0.798 69.696 68.868 0.050 0.000 1.188 47 T HN 0.277 nan 8.240 nan 0.000 0.500 48 E N 0.268 120.593 120.200 0.208 0.000 2.446 48 E HA 0.574 4.923 4.350 -0.002 0.000 0.276 48 E C -1.384 175.370 176.600 0.257 0.000 0.969 48 E CA -1.315 55.222 56.400 0.228 0.000 0.800 48 E CB 1.978 31.733 29.700 0.091 0.000 1.341 48 E HN 0.110 nan 8.360 nan 0.000 0.460 49 R N 1.321 121.857 120.500 0.062 0.000 2.343 49 R HA 0.372 4.711 4.340 -0.002 0.000 0.320 49 R C -1.306 174.829 176.300 -0.275 0.000 0.956 49 R CA -0.688 55.211 56.100 -0.336 0.000 0.836 49 R CB 0.763 30.797 30.300 -0.444 0.000 1.151 49 R HN 0.356 nan 8.270 nan 0.000 0.450 50 L N 6.003 127.024 121.223 -0.337 0.000 2.325 50 L HA 0.558 4.897 4.340 -0.002 0.000 0.278 50 L C -0.232 176.488 176.870 -0.250 0.000 1.023 50 L CA -0.708 54.003 54.840 -0.215 0.000 0.811 50 L CB 1.604 43.578 42.059 -0.142 0.000 1.249 50 L HN 0.617 nan 8.230 nan 0.000 0.431 51 I N 1.522 121.993 120.570 -0.165 0.000 2.498 51 I HA 0.708 4.877 4.170 -0.002 0.000 0.290 51 I C 0.680 176.750 176.117 -0.077 0.000 1.032 51 I CA -0.276 60.941 61.300 -0.137 0.000 1.073 51 I CB 1.795 39.716 38.000 -0.132 0.000 1.251 51 I HN 0.738 nan 8.210 nan 0.000 0.426 52 G N 4.662 113.433 108.800 -0.047 0.000 2.496 52 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.243 52 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.243 52 G C 0.443 175.300 174.900 -0.072 0.000 1.176 52 G CA 0.283 45.360 45.100 -0.038 0.000 0.940 52 G HN 0.549 nan 8.290 nan 0.000 0.573 53 D N 0.749 121.114 120.400 -0.059 0.000 2.116 53 D HA -0.086 4.553 4.640 -0.002 0.000 0.193 53 D C 2.831 179.084 176.300 -0.079 0.000 0.998 53 D CA 2.601 56.559 54.000 -0.070 0.000 0.836 53 D CB -0.764 40.018 40.800 -0.031 0.000 0.951 53 D HN 0.887 nan 8.370 nan 0.000 0.449 54 A N 1.127 123.912 122.820 -0.059 0.000 1.940 54 A HA -0.087 4.232 4.320 -0.002 0.000 0.219 54 A C 2.350 179.898 177.584 -0.059 0.000 1.176 54 A CA 2.407 54.412 52.037 -0.053 0.000 0.631 54 A CB -0.641 18.331 19.000 -0.047 0.000 0.814 54 A HN 0.267 nan 8.150 nan 0.000 0.446 55 A N -0.437 122.343 122.820 -0.066 0.000 1.873 55 A HA -0.140 4.178 4.320 -0.002 0.000 0.215 55 A C 2.147 179.713 177.584 -0.032 0.000 1.186 55 A CA 1.918 53.934 52.037 -0.036 0.000 0.616 55 A CB -0.445 18.548 19.000 -0.011 0.000 0.823 55 A HN 0.518 nan 8.150 nan 0.000 0.442 56 K N -0.396 119.901 120.400 -0.172 0.000 2.097 56 K HA -0.151 4.168 4.320 -0.002 0.000 0.205 56 K C 1.436 177.915 176.600 -0.201 0.000 1.050 56 K CA 1.383 57.439 56.287 -0.386 0.000 0.938 56 K CB -0.160 31.911 32.500 -0.715 0.000 0.718 56 K HN 0.403 nan 8.250 nan 0.000 0.442 57 N N 1.239 119.862 118.700 -0.128 0.000 2.364 57 N HA -0.165 4.574 4.740 -0.002 0.000 0.183 57 N C 1.010 176.496 175.510 -0.040 0.000 1.022 57 N CA 1.129 54.133 53.050 -0.075 0.000 0.883 57 N CB 0.028 38.483 38.487 -0.054 0.000 0.965 57 N HN 0.450 nan 8.380 nan 0.000 0.438 58 Q N -0.891 118.895 119.800 -0.023 0.000 2.179 58 Q HA 0.280 4.619 4.340 -0.002 0.000 0.213 58 Q C 1.250 177.274 176.000 0.040 0.000 0.833 58 Q CA -0.088 55.721 55.803 0.010 0.000 0.990 58 Q CB -0.160 28.587 28.738 0.015 0.000 1.132 58 Q HN -0.042 nan 8.270 nan 0.000 0.493 59 V N 0.653 120.590 119.914 0.039 0.000 2.332 59 V HA -0.259 3.859 4.120 -0.002 0.000 0.248 59 V C 2.080 178.231 176.094 0.095 0.000 1.055 59 V CA 2.330 64.688 62.300 0.098 0.000 1.038 59 V CB -0.585 31.301 31.823 0.105 0.000 0.651 59 V HN 0.592 nan 8.190 nan 0.000 0.450 60 A N -1.045 121.809 122.820 0.057 0.000 2.015 60 A HA -0.100 4.219 4.320 -0.002 0.000 0.219 60 A C 2.139 179.760 177.584 0.061 0.000 1.163 60 A CA 1.863 53.934 52.037 0.057 0.000 0.646 60 A CB -0.368 18.652 19.000 0.033 0.000 0.806 60 A HN 0.564 nan 8.150 nan 0.000 0.448 61 M N -1.553 118.081 119.600 0.056 0.000 2.476 61 M HA 0.062 4.541 4.480 -0.002 0.000 0.262 61 M C 0.681 177.024 176.300 0.072 0.000 1.111 61 M CA 0.765 56.098 55.300 0.055 0.000 1.127 61 M CB -0.055 32.570 32.600 0.043 0.000 1.376 61 M HN 0.434 nan 8.290 nan 0.000 0.465 62 N N 0.267 119.022 118.700 0.092 0.000 2.646 62 N HA 0.158 4.897 4.740 -0.002 0.000 0.296 62 N C -2.100 173.501 175.510 0.152 0.000 1.886 62 N CA -1.364 51.754 53.050 0.113 0.000 0.855 62 N CB 0.557 39.108 38.487 0.106 0.000 1.336 62 N HN -0.099 nan 8.380 nan 0.000 0.496 63 P HA -0.107 nan 4.420 nan 0.000 0.218 63 P C 1.049 178.502 177.300 0.255 0.000 1.149 63 P CA 1.357 64.585 63.100 0.212 0.000 0.817 63 P CB -0.017 31.790 31.700 0.179 0.000 0.785 64 T N -4.845 109.832 114.554 0.205 0.000 3.088 64 T HA 0.096 4.444 4.350 -0.002 0.000 0.259 64 T C 1.270 176.109 174.700 0.231 0.000 1.122 64 T CA 0.428 62.658 62.100 0.217 0.000 1.095 64 T CB -0.673 68.288 68.868 0.154 0.000 0.930 64 T HN -0.022 nan 8.240 nan 0.000 0.508 65 N N 0.899 119.729 118.700 0.217 0.000 2.177 65 N HA 0.130 4.869 4.740 -0.002 0.000 0.218 65 N C -0.624 175.031 175.510 0.242 0.000 1.182 65 N CA 0.026 53.212 53.050 0.226 0.000 0.882 65 N CB 1.178 39.802 38.487 0.228 0.000 1.052 65 N HN 0.340 nan 8.380 nan 0.000 0.519 66 T N 1.263 115.954 114.554 0.229 0.000 2.770 66 T HA 0.373 4.722 4.350 -0.002 0.000 0.297 66 T C 0.229 175.019 174.700 0.150 0.000 0.997 66 T CA -0.324 61.899 62.100 0.206 0.000 0.949 66 T CB 1.941 70.974 68.868 0.275 0.000 0.941 66 T HN -0.268 nan 8.240 nan 0.000 0.457 67 V N 5.892 125.730 119.914 -0.127 0.000 2.481 67 V HA 0.754 4.872 4.120 -0.002 0.000 0.286 67 V C -0.286 175.514 176.094 -0.491 0.000 1.042 67 V CA -0.665 61.247 62.300 -0.647 0.000 0.928 67 V CB 0.423 31.834 31.823 -0.686 0.000 0.986 67 V HN 0.865 nan 8.190 nan 0.000 0.462 68 F N 0.442 119.975 119.950 -0.695 0.000 2.754 68 F HA 0.717 5.243 4.527 -0.003 0.000 0.320 68 F C 0.141 175.673 175.800 -0.446 0.000 1.156 68 F CA -1.261 56.313 58.000 -0.710 0.000 0.950 68 F CB 0.978 39.256 39.000 -1.204 0.000 1.388 68 F HN 0.394 nan 8.300 nan 0.000 0.485 69 D N -0.253 120.077 120.400 -0.117 0.000 2.983 69 D HA -0.212 4.427 4.640 -0.002 0.000 0.225 69 D C 1.359 177.551 176.300 -0.180 0.000 1.174 69 D CA 1.018 54.991 54.000 -0.046 0.000 0.831 69 D CB -1.204 39.649 40.800 0.088 0.000 1.104 69 D HN 0.915 nan 8.370 nan 0.000 0.421 70 A N 0.145 122.829 122.820 -0.226 0.000 1.978 70 A HA -0.241 4.077 4.320 -0.002 0.000 0.220 70 A C 2.066 179.643 177.584 -0.011 0.000 1.170 70 A CA 2.075 54.011 52.037 -0.167 0.000 0.636 70 A CB -0.290 18.614 19.000 -0.158 0.000 0.810 70 A HN 0.344 nan 8.150 nan 0.000 0.448 71 K N -0.343 120.091 120.400 0.057 0.000 2.280 71 K HA -0.112 4.207 4.320 -0.002 0.000 0.202 71 K C 2.020 178.751 176.600 0.219 0.000 1.047 71 K CA 1.133 57.521 56.287 0.168 0.000 0.942 71 K CB -0.111 32.500 32.500 0.185 0.000 0.739 71 K HN 0.504 nan 8.250 nan 0.000 0.457 72 R N -0.171 120.454 120.500 0.208 0.000 2.193 72 R HA 0.009 4.348 4.340 -0.002 0.000 0.213 72 R C 1.902 178.342 176.300 0.234 0.000 1.055 72 R CA 0.652 56.915 56.100 0.272 0.000 0.995 72 R CB 0.078 30.644 30.300 0.443 0.000 0.893 72 R HN 0.218 nan 8.270 nan 0.000 0.459 73 L N 0.166 121.489 121.223 0.167 0.000 2.408 73 L HA 0.198 4.536 4.340 -0.002 0.000 0.215 73 L C 1.151 178.059 176.870 0.063 0.000 1.081 73 L CA -0.257 54.666 54.840 0.137 0.000 0.840 73 L CB 0.214 42.335 42.059 0.104 0.000 1.002 73 L HN 0.102 nan 8.230 nan 0.000 0.468 74 I N 1.165 121.755 120.570 0.035 0.000 2.826 74 I HA -0.073 4.095 4.170 -0.002 0.000 0.295 74 I C 1.381 177.443 176.117 -0.091 0.000 1.213 74 I CA 1.227 62.525 61.300 -0.002 0.000 1.436 74 I CB 0.537 38.558 38.000 0.036 0.000 1.348 74 I HN 0.438 nan 8.210 nan 0.000 0.570 75 G N 5.897 114.657 108.800 -0.067 0.000 2.189 75 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.267 75 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.267 75 G C 0.448 175.303 174.900 -0.075 0.000 0.975 75 G CA 0.101 45.142 45.100 -0.098 0.000 0.644 75 G HN 0.638 nan 8.290 nan 0.000 0.537 76 R N -0.341 120.140 120.500 -0.033 0.000 2.643 76 R HA 0.667 5.005 4.340 -0.002 0.000 0.272 76 R C 0.539 176.866 176.300 0.045 0.000 0.995 76 R CA -0.843 55.256 56.100 -0.003 0.000 1.032 76 R CB 1.012 31.320 30.300 0.013 0.000 1.126 76 R HN 0.197 nan 8.270 nan 0.000 0.505 77 R N 0.664 121.194 120.500 0.050 0.000 2.532 77 R HA 0.124 4.462 4.340 -0.002 0.000 0.272 77 R C 0.906 177.288 176.300 0.135 0.000 1.032 77 R CA -0.337 55.821 56.100 0.097 0.000 1.089 77 R CB 0.626 30.972 30.300 0.076 0.000 1.098 77 R HN 0.559 nan 8.270 nan 0.000 0.526 78 F N 2.327 122.305 119.950 0.048 0.000 2.126 78 F HA -0.253 4.273 4.527 -0.002 0.000 0.299 78 F C 1.812 177.636 175.800 0.039 0.000 1.096 78 F CA 2.095 60.128 58.000 0.055 0.000 1.255 78 F CB 0.114 39.145 39.000 0.051 0.000 0.997 78 F HN 0.638 nan 8.300 nan 0.000 0.479 79 D N -0.824 119.636 120.400 0.099 0.000 2.310 79 D HA -0.180 4.459 4.640 -0.002 0.000 0.212 79 D C 0.321 176.589 176.300 -0.054 0.000 0.965 79 D CA 0.461 54.465 54.000 0.007 0.000 0.879 79 D CB -1.194 39.660 40.800 0.089 0.000 0.921 79 D HN 0.284 nan 8.370 nan 0.000 0.510 80 D N 0.834 121.210 120.400 -0.040 0.000 2.658 80 D HA -0.004 4.634 4.640 -0.002 0.000 0.230 80 D C 1.296 177.553 176.300 -0.071 0.000 1.118 80 D CA 0.389 54.366 54.000 -0.038 0.000 0.848 80 D CB 1.296 42.086 40.800 -0.018 0.000 1.160 80 D HN 0.128 nan 8.370 nan 0.000 0.497 81 A N 3.891 126.680 122.820 -0.052 0.000 1.948 81 A HA -0.196 4.123 4.320 -0.002 0.000 0.220 81 A C 2.354 179.899 177.584 -0.065 0.000 1.177 81 A CA 1.484 53.485 52.037 -0.061 0.000 0.636 81 A CB -0.443 18.532 19.000 -0.041 0.000 0.815 81 A HN 0.552 nan 8.150 nan 0.000 0.449 82 V N -0.483 119.409 119.914 -0.036 0.000 2.295 82 V HA -0.242 3.876 4.120 -0.002 0.000 0.246 82 V C 2.562 178.633 176.094 -0.038 0.000 1.049 82 V CA 1.986 64.279 62.300 -0.012 0.000 1.024 82 V CB -0.902 30.940 31.823 0.032 0.000 0.648 82 V HN 0.387 nan 8.190 nan 0.000 0.447 83 V N -0.404 119.482 119.914 -0.046 0.000 2.287 83 V HA -0.271 3.847 4.120 -0.002 0.000 0.248 83 V C 2.620 178.605 176.094 -0.181 0.000 1.053 83 V CA 1.871 64.138 62.300 -0.055 0.000 1.027 83 V CB -0.714 31.070 31.823 -0.065 0.000 0.646 83 V HN 0.521 nan 8.190 nan 0.000 0.447 84 Q N -0.502 119.159 119.800 -0.231 0.000 2.124 84 Q HA -0.158 4.180 4.340 -0.002 0.000 0.202 84 Q C 2.571 178.432 176.000 -0.232 0.000 0.977 84 Q CA 1.938 57.583 55.803 -0.263 0.000 0.850 84 Q CB -0.661 27.935 28.738 -0.236 0.000 0.901 84 Q HN 0.625 nan 8.270 nan 0.000 0.429 85 S N 0.859 116.446 115.700 -0.189 0.000 2.355 85 S HA -0.140 4.328 4.470 -0.002 0.000 0.222 85 S C 1.350 175.804 174.600 -0.244 0.000 1.031 85 S CA 1.322 59.416 58.200 -0.176 0.000 0.993 85 S CB -0.034 63.097 63.200 -0.114 0.000 0.859 85 S HN 0.239 nan 8.310 nan 0.000 0.453 86 D N 0.939 121.143 120.400 -0.327 0.000 2.144 86 D HA -0.044 4.594 4.640 -0.002 0.000 0.199 86 D C 1.934 177.516 176.300 -1.197 0.000 0.984 86 D CA 0.962 54.565 54.000 -0.662 0.000 0.834 86 D CB -0.356 40.025 40.800 -0.698 0.000 0.955 86 D HN 0.434 nan 8.370 nan 0.000 0.465 87 M N 0.317 119.426 119.600 -0.819 0.000 2.149 87 M HA -0.170 4.308 4.480 -0.002 0.000 0.261 87 M C 1.868 177.885 176.300 -0.472 0.000 1.064 87 M CA 1.343 56.340 55.300 -0.504 0.000 1.102 87 M CB -0.073 32.414 32.600 -0.188 0.000 1.369 87 M HN -0.086 nan 8.290 nan 0.000 0.408 88 K N -0.776 119.286 120.400 -0.563 0.000 2.281 88 K HA -0.148 4.170 4.320 -0.002 0.000 0.203 88 K C 1.052 177.198 176.600 -0.757 0.000 1.046 88 K CA 0.792 56.685 56.287 -0.655 0.000 0.938 88 K CB -0.187 31.824 32.500 -0.815 0.000 0.737 88 K HN 0.547 nan 8.250 nan 0.000 0.458 89 H N -1.851 116.973 119.070 -0.409 0.000 2.672 89 H HA 0.087 4.642 4.556 -0.002 0.000 0.277 89 H C -0.160 175.027 175.328 -0.236 0.000 1.074 89 H CA -0.103 55.758 56.048 -0.313 0.000 1.173 89 H CB 0.315 29.883 29.762 -0.324 0.000 1.558 89 H HN 0.079 nan 8.280 nan 0.000 0.539 90 W N 2.777 123.936 121.300 -0.234 0.000 2.496 90 W HA 0.277 4.935 4.660 -0.002 0.000 0.327 90 W C -1.584 174.668 176.519 -0.446 0.000 1.086 90 W CA -2.673 54.341 57.345 -0.551 0.000 1.222 90 W CB 0.923 29.571 29.460 -1.354 0.000 1.304 90 W HN -0.031 nan 8.180 nan 0.000 0.547 91 P HA -0.036 nan 4.420 nan 0.000 0.236 91 P C 0.089 177.425 177.300 0.061 0.000 1.177 91 P CA 0.569 63.703 63.100 0.057 0.000 0.773 91 P CB 0.066 31.885 31.700 0.199 0.000 0.878 92 F N -0.979 119.045 119.950 0.122 0.000 2.378 92 F HA 0.541 5.067 4.527 -0.002 0.000 0.325 92 F C 0.598 176.443 175.800 0.075 0.000 1.097 92 F CA -2.006 56.028 58.000 0.056 0.000 1.079 92 F CB -0.098 38.881 39.000 -0.036 0.000 1.240 92 F HN -0.376 nan 8.300 nan 0.000 0.519 93 M N 2.465 122.241 119.600 0.293 0.000 2.217 93 M HA 0.380 4.859 4.480 -0.002 0.000 0.354 93 M C -0.938 175.536 176.300 0.290 0.000 1.225 93 M CA -0.439 54.986 55.300 0.209 0.000 1.137 93 M CB 1.286 33.962 32.600 0.127 0.000 1.576 93 M HN 0.484 nan 8.290 nan 0.000 0.461 94 V N 4.565 124.642 119.914 0.271 0.000 2.448 94 V HA 0.563 4.682 4.120 -0.002 0.000 0.295 94 V C -0.139 176.135 176.094 0.300 0.000 1.025 94 V CA -0.775 61.712 62.300 0.312 0.000 0.859 94 V CB 1.633 33.701 31.823 0.409 0.000 0.988 94 V HN 0.732 nan 8.190 nan 0.000 0.431 95 V N 1.523 121.539 119.914 0.171 0.000 3.019 95 V HA 0.722 4.841 4.120 -0.002 0.000 0.317 95 V C -0.433 175.492 176.094 -0.281 0.000 1.094 95 V CA -0.952 61.327 62.300 -0.035 0.000 1.000 95 V CB 2.218 33.984 31.823 -0.094 0.000 1.060 95 V HN 0.713 nan 8.190 nan 0.000 0.443 96 N N 1.795 120.071 118.700 -0.706 0.000 2.437 96 N HA 0.296 5.035 4.740 -0.002 0.000 0.259 96 N C -1.299 174.002 175.510 -0.348 0.000 0.983 96 N CA -0.136 52.408 53.050 -0.844 0.000 0.937 96 N CB 1.136 38.801 38.487 -1.370 0.000 1.122 96 N HN 0.935 nan 8.380 nan 0.000 0.499 97 D N 3.234 123.536 120.400 -0.164 0.000 2.472 97 D HA 0.303 4.942 4.640 -0.002 0.000 0.234 97 D C -0.273 176.027 176.300 -0.001 0.000 1.088 97 D CA -0.309 53.650 54.000 -0.068 0.000 0.882 97 D CB 0.487 41.270 40.800 -0.028 0.000 1.037 97 D HN 0.719 nan 8.370 nan 0.000 0.520 98 A N 2.975 125.774 122.820 -0.035 0.000 2.640 98 A HA -0.083 4.236 4.320 -0.002 0.000 0.300 98 A C 1.465 179.059 177.584 0.016 0.000 1.499 98 A CA 1.753 53.785 52.037 -0.008 0.000 0.759 98 A CB -1.896 17.109 19.000 0.009 0.000 1.048 98 A HN 1.375 nan 8.150 nan 0.000 0.450 99 G N -2.097 106.711 108.800 0.014 0.000 2.234 99 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.235 99 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.235 99 G C 0.190 175.167 174.900 0.129 0.000 0.997 99 G CA 0.467 45.611 45.100 0.073 0.000 0.623 99 G HN 1.207 nan 8.290 nan 0.000 0.514 100 R N 1.453 122.026 120.500 0.122 0.000 2.368 100 R HA 0.451 4.790 4.340 -0.002 0.000 0.302 100 R C -2.628 173.812 176.300 0.234 0.000 1.002 100 R CA -1.717 54.493 56.100 0.184 0.000 0.929 100 R CB 1.714 32.139 30.300 0.209 0.000 1.073 100 R HN 0.211 nan 8.270 nan 0.000 0.464 101 P HA 0.199 nan 4.420 nan 0.000 0.279 101 P C -0.957 176.478 177.300 0.225 0.000 1.239 101 P CA -0.235 63.067 63.100 0.336 0.000 0.789 101 P CB 1.060 32.969 31.700 0.348 0.000 0.933 102 K N 1.414 121.882 120.400 0.113 0.000 2.422 102 K HA 0.442 4.761 4.320 -0.002 0.000 0.251 102 K C -0.842 175.763 176.600 0.008 0.000 0.933 102 K CA -1.136 55.132 56.287 -0.032 0.000 0.798 102 K CB 2.454 34.806 32.500 -0.248 0.000 1.238 102 K HN 0.150 nan 8.250 nan 0.000 0.428 103 V N 2.699 122.599 119.914 -0.023 0.000 2.530 103 V HA 0.121 4.240 4.120 -0.002 0.000 0.282 103 V C 0.058 176.109 176.094 -0.072 0.000 1.048 103 V CA -0.292 61.994 62.300 -0.022 0.000 0.997 103 V CB 1.138 32.850 31.823 -0.184 0.000 0.987 103 V HN 0.703 nan 8.190 nan 0.000 0.477 104 Q N 4.028 123.810 119.800 -0.030 0.000 2.316 104 Q HA 0.714 5.053 4.340 -0.002 0.000 0.264 104 Q C -1.047 174.923 176.000 -0.049 0.000 0.987 104 Q CA -0.501 55.249 55.803 -0.087 0.000 0.852 104 Q CB 2.022 30.720 28.738 -0.067 0.000 1.287 104 Q HN 0.755 nan 8.270 nan 0.000 0.448 105 V N -0.016 119.829 119.914 -0.114 0.000 3.167 105 V HA 0.620 4.739 4.120 -0.002 0.000 0.310 105 V C -1.100 174.968 176.094 -0.043 0.000 1.207 105 V CA -1.056 61.202 62.300 -0.069 0.000 1.059 105 V CB 2.183 33.903 31.823 -0.172 0.000 1.079 105 V HN 0.693 nan 8.190 nan 0.000 0.446 106 E N 1.389 121.615 120.200 0.042 0.000 2.175 106 E HA 0.503 4.852 4.350 -0.002 0.000 0.278 106 E C -1.870 174.858 176.600 0.213 0.000 0.969 106 E CA -0.207 56.245 56.400 0.087 0.000 0.796 106 E CB 1.911 31.663 29.700 0.087 0.000 1.104 106 E HN 0.756 nan 8.360 nan 0.000 0.395 107 Y N 1.968 122.288 120.300 0.033 0.000 2.361 107 Y HA 0.153 4.702 4.550 -0.002 0.000 0.328 107 Y C -0.222 175.731 175.900 0.088 0.000 1.044 107 Y CA -1.524 56.648 58.100 0.118 0.000 1.085 107 Y CB 0.732 39.269 38.460 0.128 0.000 1.194 107 Y HN 0.558 nan 8.280 nan 0.000 0.438 108 K N 4.464 124.840 120.400 -0.041 0.000 3.071 108 K HA -0.222 4.096 4.320 -0.002 0.000 0.262 108 K C 0.890 177.442 176.600 -0.080 0.000 0.977 108 K CA 1.128 57.318 56.287 -0.162 0.000 0.721 108 K CB -1.562 30.692 32.500 -0.409 0.000 1.293 108 K HN 1.426 nan 8.250 nan 0.000 0.475 109 G N -0.462 108.334 108.800 -0.007 0.000 2.159 109 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.256 109 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.256 109 G C -0.221 174.672 174.900 -0.012 0.000 0.977 109 G CA 0.747 45.846 45.100 -0.003 0.000 0.652 109 G HN 0.497 nan 8.290 nan 0.000 0.531 110 E N 0.005 120.195 120.200 -0.017 0.000 2.256 110 E HA 0.538 4.886 4.350 -0.002 0.000 0.267 110 E C -0.505 176.085 176.600 -0.017 0.000 0.892 110 E CA -0.674 55.710 56.400 -0.027 0.000 0.775 110 E CB 1.419 31.088 29.700 -0.051 0.000 1.207 110 E HN 0.078 nan 8.360 nan 0.000 0.420 111 T N 3.258 117.787 114.554 -0.042 0.000 2.814 111 T HA 0.228 4.576 4.350 -0.002 0.000 0.297 111 T C -0.220 174.403 174.700 -0.128 0.000 0.956 111 T CA -0.346 61.713 62.100 -0.069 0.000 1.123 111 T CB 0.266 69.092 68.868 -0.069 0.000 0.902 111 T HN 0.089 nan 8.240 nan 0.000 0.528 112 K N 2.162 122.447 120.400 -0.191 0.000 2.426 112 K HA 0.622 4.940 4.320 -0.002 0.000 0.251 112 K C -0.464 175.801 176.600 -0.559 0.000 0.941 112 K CA -0.779 55.274 56.287 -0.390 0.000 0.808 112 K CB 2.321 34.593 32.500 -0.380 0.000 1.265 112 K HN 0.707 nan 8.250 nan 0.000 0.432 113 S N 0.851 116.093 115.700 -0.765 0.000 2.542 113 S HA 0.826 5.294 4.470 -0.002 0.000 0.293 113 S C -0.823 173.149 174.600 -1.047 0.000 1.089 113 S CA -0.760 57.021 58.200 -0.698 0.000 0.961 113 S CB 0.851 63.788 63.200 -0.439 0.000 1.062 113 S HN 0.371 nan 8.310 nan 0.000 0.483 114 F N 0.563 120.324 119.950 -0.316 0.000 2.569 114 F HA 0.490 5.015 4.527 -0.003 0.000 0.312 114 F C -0.661 174.989 175.800 -0.249 0.000 1.109 114 F CA -1.043 56.793 58.000 -0.272 0.000 0.919 114 F CB 1.215 40.107 39.000 -0.180 0.000 1.211 114 F HN 0.566 nan 8.300 nan 0.000 0.446 115 Y N 2.744 123.114 120.300 0.117 0.000 2.457 115 Y HA 0.148 4.696 4.550 -0.003 0.000 0.341 115 Y C -1.418 174.512 175.900 0.050 0.000 1.240 115 Y CA -1.486 56.651 58.100 0.062 0.000 1.437 115 Y CB -0.006 38.481 38.460 0.046 0.000 1.328 115 Y HN 0.380 nan 8.280 nan 0.000 0.588 116 P HA -0.225 nan 4.420 nan 0.000 0.216 116 P C 1.221 178.560 177.300 0.065 0.000 1.153 116 P CA 2.092 65.237 63.100 0.074 0.000 0.858 116 P CB 0.186 31.925 31.700 0.065 0.000 0.789 117 E N 0.462 120.719 120.200 0.095 0.000 2.268 117 E HA -0.195 4.153 4.350 -0.002 0.000 0.195 117 E C 1.537 178.179 176.600 0.071 0.000 0.995 117 E CA 1.207 57.646 56.400 0.064 0.000 0.836 117 E CB -0.832 28.893 29.700 0.042 0.000 0.763 117 E HN 0.377 nan 8.360 nan 0.000 0.491 118 E N 0.918 121.193 120.200 0.125 0.000 2.046 118 E HA -0.080 4.269 4.350 -0.002 0.000 0.190 118 E C 2.350 178.945 176.600 -0.008 0.000 0.982 118 E CA 1.196 57.660 56.400 0.107 0.000 0.800 118 E CB 0.051 29.896 29.700 0.242 0.000 0.756 118 E HN 0.085 nan 8.360 nan 0.000 0.449 119 V N 1.160 121.056 119.914 -0.030 0.000 2.287 119 V HA -0.265 3.853 4.120 -0.002 0.000 0.248 119 V C 2.269 178.304 176.094 -0.097 0.000 1.053 119 V CA 1.966 64.195 62.300 -0.119 0.000 1.027 119 V CB -0.484 31.252 31.823 -0.146 0.000 0.646 119 V HN 0.191 nan 8.190 nan 0.000 0.447 120 S N 0.484 116.154 115.700 -0.050 0.000 2.399 120 S HA -0.178 4.290 4.470 -0.002 0.000 0.231 120 S C 2.238 176.822 174.600 -0.026 0.000 1.022 120 S CA 1.525 59.706 58.200 -0.031 0.000 0.983 120 S CB -0.368 62.834 63.200 0.003 0.000 0.803 120 S HN 0.833 nan 8.310 nan 0.000 0.480 121 S N 1.861 117.550 115.700 -0.019 0.000 2.399 121 S HA -0.101 4.367 4.470 -0.002 0.000 0.231 121 S C 1.842 176.419 174.600 -0.039 0.000 1.022 121 S CA 1.123 59.314 58.200 -0.015 0.000 0.983 121 S CB -0.510 62.693 63.200 0.004 0.000 0.803 121 S HN 0.452 nan 8.310 nan 0.000 0.480 122 M N 0.909 120.464 119.600 -0.076 0.000 2.132 122 M HA -0.019 4.459 4.480 -0.002 0.000 0.263 122 M C 2.304 178.551 176.300 -0.088 0.000 1.065 122 M CA 1.311 56.546 55.300 -0.108 0.000 1.122 122 M CB -0.642 31.844 32.600 -0.190 0.000 1.365 122 M HN 0.225 nan 8.290 nan 0.000 0.411 123 V N 0.912 120.779 119.914 -0.077 0.000 2.295 123 V HA -0.259 3.860 4.120 -0.002 0.000 0.246 123 V C 2.301 178.379 176.094 -0.027 0.000 1.049 123 V CA 1.712 63.982 62.300 -0.050 0.000 1.024 123 V CB -0.714 31.087 31.823 -0.038 0.000 0.648 123 V HN 0.469 nan 8.190 nan 0.000 0.447 124 L N -0.449 120.762 121.223 -0.020 0.000 2.131 124 L HA -0.168 4.171 4.340 -0.002 0.000 0.210 124 L C 2.611 179.475 176.870 -0.009 0.000 1.092 124 L CA 1.763 56.598 54.840 -0.008 0.000 0.759 124 L CB -0.979 41.078 42.059 -0.003 0.000 0.903 124 L HN 0.357 nan 8.230 nan 0.000 0.435 125 T N -0.602 113.940 114.554 -0.018 0.000 2.708 125 T HA -0.222 4.127 4.350 -0.002 0.000 0.266 125 T C 1.938 176.629 174.700 -0.015 0.000 1.037 125 T CA 1.546 63.636 62.100 -0.017 0.000 1.146 125 T CB -0.087 68.765 68.868 -0.026 0.000 0.865 125 T HN 0.084 nan 8.240 nan 0.000 0.435 126 K N 0.933 121.318 120.400 -0.025 0.000 2.057 126 K HA -0.014 4.304 4.320 -0.002 0.000 0.207 126 K C 2.100 178.698 176.600 -0.004 0.000 1.049 126 K CA 1.313 57.589 56.287 -0.019 0.000 0.931 126 K CB -0.374 32.109 32.500 -0.030 0.000 0.714 126 K HN 0.127 nan 8.250 nan 0.000 0.440 127 M N 0.912 120.512 119.600 -0.000 0.000 2.117 127 M HA -0.093 4.385 4.480 -0.002 0.000 0.262 127 M C 2.061 178.368 176.300 0.013 0.000 1.065 127 M CA 1.623 56.928 55.300 0.009 0.000 1.114 127 M CB -1.029 31.578 32.600 0.010 0.000 1.361 127 M HN 0.198 nan 8.290 nan 0.000 0.408 128 K N 0.593 120.999 120.400 0.010 0.000 2.032 128 K HA -0.200 4.119 4.320 -0.002 0.000 0.209 128 K C 1.839 178.450 176.600 0.019 0.000 1.048 128 K CA 1.780 58.075 56.287 0.014 0.000 0.927 128 K CB -0.003 32.502 32.500 0.008 0.000 0.712 128 K HN 0.401 nan 8.250 nan 0.000 0.441 129 E N 0.354 120.561 120.200 0.013 0.000 2.106 129 E HA -0.165 4.184 4.350 -0.002 0.000 0.192 129 E C 2.091 178.708 176.600 0.027 0.000 0.984 129 E CA 1.226 57.636 56.400 0.016 0.000 0.806 129 E CB -0.099 29.605 29.700 0.006 0.000 0.750 129 E HN 0.330 nan 8.360 nan 0.000 0.458 130 I N 1.304 121.890 120.570 0.026 0.000 2.118 130 I HA -0.334 3.834 4.170 -0.002 0.000 0.241 130 I C 2.541 178.699 176.117 0.068 0.000 1.070 130 I CA 1.309 62.630 61.300 0.036 0.000 1.327 130 I CB -0.307 37.704 38.000 0.019 0.000 1.034 130 I HN 0.100 nan 8.210 nan 0.000 0.405 131 A N 0.100 122.958 122.820 0.064 0.000 1.902 131 A HA -0.231 4.087 4.320 -0.002 0.000 0.217 131 A C 2.213 179.863 177.584 0.110 0.000 1.181 131 A CA 1.781 53.879 52.037 0.102 0.000 0.623 131 A CB -0.615 18.427 19.000 0.069 0.000 0.818 131 A HN 0.474 nan 8.150 nan 0.000 0.443 132 E N -0.306 119.932 120.200 0.063 0.000 2.106 132 E HA -0.074 4.274 4.350 -0.002 0.000 0.192 132 E C 2.286 178.910 176.600 0.040 0.000 0.984 132 E CA 0.812 57.236 56.400 0.039 0.000 0.806 132 E CB -0.270 29.444 29.700 0.023 0.000 0.750 132 E HN 0.626 nan 8.360 nan 0.000 0.458 133 A N 0.777 123.632 122.820 0.060 0.000 1.902 133 A HA -0.216 4.103 4.320 -0.002 0.000 0.217 133 A C 2.026 179.663 177.584 0.089 0.000 1.181 133 A CA 1.380 53.454 52.037 0.060 0.000 0.623 133 A CB -0.621 18.416 19.000 0.062 0.000 0.818 133 A HN 0.403 nan 8.150 nan 0.000 0.443 134 Y N 0.146 120.444 120.300 -0.005 0.000 2.206 134 Y HA 0.026 4.574 4.550 -0.002 0.000 0.292 134 Y C 1.807 177.704 175.900 -0.005 0.000 1.123 134 Y CA 1.637 59.733 58.100 -0.006 0.000 1.142 134 Y CB -0.246 38.210 38.460 -0.007 0.000 1.006 134 Y HN 0.168 nan 8.280 nan 0.000 0.518 135 L N -0.564 120.562 121.223 -0.161 0.000 2.341 135 L HA 0.145 4.484 4.340 -0.002 0.000 0.214 135 L C 1.873 178.647 176.870 -0.161 0.000 1.115 135 L CA 0.849 55.545 54.840 -0.240 0.000 0.820 135 L CB -0.671 41.352 42.059 -0.061 0.000 0.944 135 L HN 0.476 nan 8.230 nan 0.000 0.452 136 G N 0.654 109.398 108.800 -0.094 0.000 2.153 136 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.252 136 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.252 136 G C 0.143 175.018 174.900 -0.043 0.000 0.994 136 G CA 0.354 45.415 45.100 -0.064 0.000 0.698 136 G HN 0.392 nan 8.290 nan 0.000 0.521 137 K N -0.454 119.926 120.400 -0.033 0.000 2.482 137 K HA 0.541 4.859 4.320 -0.002 0.000 0.257 137 K C -0.205 176.391 176.600 -0.007 0.000 0.969 137 K CA -0.782 55.493 56.287 -0.020 0.000 0.842 137 K CB 1.535 34.021 32.500 -0.022 0.000 1.359 137 K HN 0.033 nan 8.250 nan 0.000 0.441 138 T N 1.424 115.976 114.554 -0.004 0.000 2.888 138 T HA 0.130 4.479 4.350 -0.002 0.000 0.301 138 T C -0.239 174.464 174.700 0.004 0.000 1.001 138 T CA -0.212 61.889 62.100 0.002 0.000 1.147 138 T CB 0.359 69.228 68.868 0.001 0.000 0.931 138 T HN 0.137 nan 8.240 nan 0.000 0.541 139 V N 4.218 124.137 119.914 0.009 0.000 2.384 139 V HA 0.356 4.474 4.120 -0.002 0.000 0.287 139 V C 0.683 176.783 176.094 0.009 0.000 1.020 139 V CA -0.370 61.937 62.300 0.012 0.000 0.850 139 V CB 1.687 33.521 31.823 0.019 0.000 0.987 139 V HN 1.065 nan 8.190 nan 0.000 0.436 140 T N 2.568 117.127 114.554 0.008 0.000 3.125 140 T HA 0.146 4.495 4.350 -0.002 0.000 0.252 140 T C 0.638 175.341 174.700 0.005 0.000 0.981 140 T CA 0.007 62.111 62.100 0.006 0.000 1.069 140 T CB 0.141 69.012 68.868 0.005 0.000 1.091 140 T HN 0.602 nan 8.240 nan 0.000 0.460 141 N N 1.557 120.260 118.700 0.004 0.000 2.488 141 N HA 0.569 5.307 4.740 -0.002 0.000 0.274 141 N C -0.878 174.634 175.510 0.002 0.000 1.111 141 N CA -0.300 52.752 53.050 0.002 0.000 0.974 141 N CB 0.904 39.391 38.487 -0.000 0.000 1.089 141 N HN 0.397 nan 8.380 nan 0.000 0.465 142 A N 1.823 124.643 122.820 -0.000 0.000 2.520 142 A HA 0.512 4.830 4.320 -0.002 0.000 0.298 142 A C -0.979 176.601 177.584 -0.007 0.000 1.051 142 A CA -0.592 51.444 52.037 -0.001 0.000 0.690 142 A CB 1.248 20.249 19.000 0.002 0.000 1.281 142 A HN 0.402 nan 8.150 nan 0.000 0.402 143 V N 2.125 122.032 119.914 -0.011 0.000 2.407 143 V HA 0.477 4.596 4.120 -0.002 0.000 0.278 143 V C -0.241 175.842 176.094 -0.018 0.000 1.037 143 V CA -0.317 61.972 62.300 -0.019 0.000 0.900 143 V CB 1.335 33.141 31.823 -0.028 0.000 0.983 143 V HN 0.663 nan 8.190 nan 0.000 0.459 144 V N 4.352 124.255 119.914 -0.019 0.000 2.513 144 V HA 0.558 4.677 4.120 -0.002 0.000 0.299 144 V C 0.373 176.443 176.094 -0.039 0.000 1.035 144 V CA -0.546 61.742 62.300 -0.020 0.000 0.889 144 V CB 2.253 34.072 31.823 -0.007 0.000 0.988 144 V HN 0.988 nan 8.190 nan 0.000 0.440 145 T N 1.629 116.150 114.554 -0.055 0.000 2.934 145 T HA 0.841 5.190 4.350 -0.002 0.000 0.283 145 T C -0.388 174.222 174.700 -0.151 0.000 1.005 145 T CA -0.604 61.437 62.100 -0.098 0.000 1.041 145 T CB 1.769 70.578 68.868 -0.099 0.000 1.042 145 T HN 1.016 nan 8.240 nan 0.000 0.505 146 V N -2.365 117.405 119.914 -0.240 0.000 3.114 146 V HA 0.761 4.880 4.120 -0.002 0.000 0.308 146 V C -3.276 172.446 176.094 -0.620 0.000 1.168 146 V CA -3.253 58.758 62.300 -0.481 0.000 1.015 146 V CB 1.495 33.108 31.823 -0.351 0.000 1.050 146 V HN 0.693 nan 8.190 nan 0.000 0.433 147 P HA 0.269 nan 4.420 nan 0.000 0.269 147 P C 0.790 177.642 177.300 -0.747 0.000 1.209 147 P CA 0.655 63.173 63.100 -0.969 0.000 0.776 147 P CB 0.948 31.701 31.700 -1.579 0.000 0.876 148 A N 3.004 125.540 122.820 -0.473 0.000 1.978 148 A HA -0.221 4.098 4.320 -0.002 0.000 0.220 148 A C 1.496 179.021 177.584 -0.098 0.000 1.170 148 A CA 1.796 53.710 52.037 -0.204 0.000 0.636 148 A CB -1.682 17.278 19.000 -0.067 0.000 0.810 148 A HN 0.753 nan 8.150 nan 0.000 0.448 149 Y N -4.055 116.281 120.300 0.060 0.000 2.490 149 Y HA 0.493 5.042 4.550 -0.002 0.000 0.281 149 Y C 0.197 176.242 175.900 0.241 0.000 1.174 149 Y CA -1.831 56.339 58.100 0.117 0.000 1.295 149 Y CB -0.747 37.768 38.460 0.091 0.000 1.062 149 Y HN 0.056 nan 8.280 nan 0.000 0.522 150 F N 4.245 124.085 119.950 -0.183 0.000 2.608 150 F HA 0.055 4.581 4.527 -0.003 0.000 0.380 150 F C 0.801 176.601 175.800 -0.000 0.000 1.083 150 F CA -0.964 56.998 58.000 -0.064 0.000 1.266 150 F CB -0.071 38.850 39.000 -0.131 0.000 1.076 150 F HN 0.323 nan 8.300 nan 0.000 0.574 151 N N 1.266 120.021 118.700 0.091 0.000 2.418 151 N HA 0.093 4.832 4.740 -0.002 0.000 0.283 151 N C 0.457 175.981 175.510 0.023 0.000 1.267 151 N CA -0.374 52.703 53.050 0.046 0.000 0.975 151 N CB 0.235 38.730 38.487 0.013 0.000 1.167 151 N HN 0.353 nan 8.380 nan 0.000 0.581 152 D N -0.869 119.539 120.400 0.015 0.000 2.144 152 D HA -0.068 4.570 4.640 -0.002 0.000 0.200 152 D C 1.509 177.802 176.300 -0.011 0.000 0.978 152 D CA 1.154 55.160 54.000 0.010 0.000 0.833 152 D CB -0.337 40.468 40.800 0.008 0.000 0.961 152 D HN 0.531 nan 8.370 nan 0.000 0.470 153 S N 0.437 116.118 115.700 -0.033 0.000 2.368 153 S HA -0.175 4.293 4.470 -0.002 0.000 0.225 153 S C 1.909 176.460 174.600 -0.080 0.000 1.030 153 S CA 0.963 59.132 58.200 -0.052 0.000 0.999 153 S CB -0.174 62.992 63.200 -0.056 0.000 0.844 153 S HN 0.382 nan 8.310 nan 0.000 0.459 154 Q N 0.459 120.171 119.800 -0.146 0.000 2.123 154 Q HA 0.050 4.388 4.340 -0.002 0.000 0.199 154 Q C 2.440 178.427 176.000 -0.021 0.000 0.966 154 Q CA 0.803 56.446 55.803 -0.267 0.000 0.845 154 Q CB -0.100 28.127 28.738 -0.851 0.000 0.907 154 Q HN 0.423 nan 8.270 nan 0.000 0.439 155 R N 0.319 120.856 120.500 0.062 0.000 2.073 155 R HA -0.192 4.146 4.340 -0.002 0.000 0.234 155 R C 2.325 178.657 176.300 0.054 0.000 1.134 155 R CA 1.540 57.706 56.100 0.109 0.000 0.952 155 R CB -0.162 30.188 30.300 0.083 0.000 0.850 155 R HN 0.124 nan 8.270 nan 0.000 0.433 156 Q N 0.603 120.415 119.800 0.019 0.000 2.084 156 Q HA -0.071 4.267 4.340 -0.002 0.000 0.202 156 Q C 1.902 177.902 176.000 0.001 0.000 0.978 156 Q CA 2.025 57.831 55.803 0.005 0.000 0.844 156 Q CB -0.247 28.486 28.738 -0.009 0.000 0.898 156 Q HN 0.347 nan 8.270 nan 0.000 0.426 157 A N -0.836 121.980 122.820 -0.007 0.000 1.933 157 A HA -0.160 4.158 4.320 -0.002 0.000 0.218 157 A C 2.257 179.854 177.584 0.021 0.000 1.175 157 A CA 1.900 53.932 52.037 -0.008 0.000 0.628 157 A CB -0.937 18.048 19.000 -0.024 0.000 0.814 157 A HN 0.491 nan 8.150 nan 0.000 0.444 158 T N -0.387 114.198 114.554 0.051 0.000 2.708 158 T HA -0.136 4.212 4.350 -0.002 0.000 0.266 158 T C 1.984 176.709 174.700 0.042 0.000 1.037 158 T CA 1.616 63.759 62.100 0.072 0.000 1.146 158 T CB -0.165 68.781 68.868 0.130 0.000 0.865 158 T HN 0.601 nan 8.240 nan 0.000 0.435 159 K N 0.776 121.195 120.400 0.032 0.000 2.057 159 K HA -0.177 4.142 4.320 -0.002 0.000 0.207 159 K C 1.771 178.379 176.600 0.013 0.000 1.049 159 K CA 1.674 57.972 56.287 0.018 0.000 0.931 159 K CB -0.126 32.382 32.500 0.013 0.000 0.714 159 K HN 0.177 nan 8.250 nan 0.000 0.440 160 D N 0.462 120.867 120.400 0.010 0.000 2.149 160 D HA -0.158 4.481 4.640 -0.002 0.000 0.198 160 D C 1.765 178.073 176.300 0.014 0.000 0.990 160 D CA 1.341 55.344 54.000 0.005 0.000 0.839 160 D CB -0.248 40.547 40.800 -0.009 0.000 0.948 160 D HN 0.365 nan 8.370 nan 0.000 0.460 161 A N 0.843 123.674 122.820 0.019 0.000 1.902 161 A HA -0.051 4.268 4.320 -0.002 0.000 0.217 161 A C 2.399 179.992 177.584 0.016 0.000 1.181 161 A CA 2.149 54.199 52.037 0.022 0.000 0.623 161 A CB -1.118 17.897 19.000 0.024 0.000 0.818 161 A HN 0.309 nan 8.150 nan 0.000 0.443 162 G N -0.931 107.877 108.800 0.015 0.000 2.446 162 G HA2 -0.187 3.771 3.960 -0.002 0.000 0.217 162 G HA3 -0.187 3.771 3.960 -0.002 0.000 0.217 162 G C 1.595 176.501 174.900 0.010 0.000 1.168 162 G CA 1.712 46.818 45.100 0.011 0.000 0.771 162 G HN 0.438 nan 8.290 nan 0.000 0.551 163 T N 1.458 116.019 114.554 0.011 0.000 2.684 163 T HA -0.080 4.269 4.350 -0.002 0.000 0.267 163 T C 2.385 177.094 174.700 0.015 0.000 1.036 163 T CA 1.120 63.226 62.100 0.011 0.000 1.148 163 T CB -0.192 68.681 68.868 0.009 0.000 0.863 163 T HN 0.253 nan 8.240 nan 0.000 0.436 164 I N 1.421 122.002 120.570 0.019 0.000 2.335 164 I HA -0.160 4.008 4.170 -0.002 0.000 0.251 164 I C 2.675 178.805 176.117 0.021 0.000 1.129 164 I CA 1.019 62.335 61.300 0.026 0.000 1.402 164 I CB -0.362 37.661 38.000 0.038 0.000 1.069 164 I HN 0.190 nan 8.210 nan 0.000 0.424 165 A N 0.275 123.104 122.820 0.014 0.000 2.235 165 A HA 0.235 4.554 4.320 -0.002 0.000 0.208 165 A C 1.884 179.473 177.584 0.009 0.000 1.172 165 A CA 0.844 52.886 52.037 0.008 0.000 0.786 165 A CB -0.721 18.280 19.000 0.003 0.000 0.804 165 A HN 0.593 nan 8.150 nan 0.000 0.479 166 G N -2.029 106.777 108.800 0.011 0.000 2.143 166 G HA2 -0.169 3.789 3.960 -0.002 0.000 0.249 166 G HA3 -0.169 3.789 3.960 -0.002 0.000 0.249 166 G C -0.155 174.750 174.900 0.008 0.000 0.981 166 G CA 0.255 45.361 45.100 0.010 0.000 0.665 166 G HN 0.341 nan 8.290 nan 0.000 0.528 167 L N 1.030 122.258 121.223 0.008 0.000 2.334 167 L HA 0.447 4.786 4.340 -0.002 0.000 0.277 167 L C 0.614 177.487 176.870 0.006 0.000 1.075 167 L CA -0.961 53.883 54.840 0.007 0.000 0.804 167 L CB 1.451 43.513 42.059 0.006 0.000 1.174 167 L HN 0.332 nan 8.230 nan 0.000 0.438 168 N N 2.548 121.251 118.700 0.004 0.000 2.462 168 N HA 0.171 4.909 4.740 -0.002 0.000 0.242 168 N C -1.245 174.266 175.510 0.002 0.000 1.010 168 N CA -0.444 52.608 53.050 0.003 0.000 0.939 168 N CB 1.013 39.501 38.487 0.002 0.000 1.127 168 N HN 0.297 nan 8.380 nan 0.000 0.509 169 V N 5.660 125.575 119.914 0.002 0.000 2.387 169 V HA 0.034 4.153 4.120 -0.002 0.000 0.260 169 V C 1.564 177.657 176.094 -0.002 0.000 1.054 169 V CA -0.444 61.856 62.300 -0.000 0.000 0.967 169 V CB 0.906 32.730 31.823 0.002 0.000 1.036 169 V HN 0.699 nan 8.190 nan 0.000 0.481 170 L N 4.143 125.363 121.223 -0.005 0.000 2.046 170 L HA 0.095 4.433 4.340 -0.002 0.000 0.208 170 L C 1.191 178.056 176.870 -0.008 0.000 1.077 170 L CA 1.544 56.379 54.840 -0.008 0.000 0.747 170 L CB -0.801 41.251 42.059 -0.012 0.000 0.896 170 L HN 0.715 nan 8.230 nan 0.000 0.432 171 R N -1.400 119.094 120.500 -0.011 0.000 2.664 171 R HA 0.306 4.645 4.340 -0.002 0.000 0.260 171 R C -1.592 174.698 176.300 -0.017 0.000 1.062 171 R CA -0.611 55.482 56.100 -0.013 0.000 0.902 171 R CB 1.184 31.474 30.300 -0.017 0.000 1.258 171 R HN -0.198 nan 8.270 nan 0.000 0.465 172 I N 6.279 126.841 120.570 -0.014 0.000 2.304 172 I HA 0.333 4.502 4.170 -0.002 0.000 0.291 172 I C 0.514 176.609 176.117 -0.038 0.000 1.018 172 I CA -0.346 60.943 61.300 -0.019 0.000 1.260 172 I CB 0.693 38.694 38.000 0.001 0.000 1.390 172 I HN 0.541 nan 8.210 nan 0.000 0.475 173 I N 4.049 124.582 120.570 -0.062 0.000 2.957 173 I HA 0.583 4.751 4.170 -0.002 0.000 0.310 173 I C -0.112 175.930 176.117 -0.125 0.000 1.063 173 I CA -0.997 60.248 61.300 -0.091 0.000 1.033 173 I CB 1.810 39.745 38.000 -0.107 0.000 1.230 173 I HN 0.257 nan 8.210 nan 0.000 0.447 174 N N 2.815 121.426 118.700 -0.149 0.000 2.513 174 N HA 0.079 4.818 4.740 -0.002 0.000 0.268 174 N C 0.537 175.938 175.510 -0.181 0.000 1.180 174 N CA -0.016 52.928 53.050 -0.176 0.000 0.948 174 N CB 1.206 39.598 38.487 -0.157 0.000 1.083 174 N HN 0.710 nan 8.380 nan 0.000 0.455 175 E N 2.285 122.369 120.200 -0.193 0.000 2.049 175 E HA -0.186 4.162 4.350 -0.002 0.000 0.198 175 E C -0.792 175.741 176.600 -0.111 0.000 1.007 175 E CA 1.338 57.649 56.400 -0.149 0.000 0.809 175 E CB -0.631 28.971 29.700 -0.162 0.000 0.749 175 E HN 0.588 nan 8.360 nan 0.000 0.450 176 P HA -0.133 nan 4.420 nan 0.000 0.217 176 P C 1.197 178.436 177.300 -0.102 0.000 1.150 176 P CA 1.458 64.520 63.100 -0.063 0.000 0.832 176 P CB -0.056 31.621 31.700 -0.039 0.000 0.787 177 T N 0.365 114.791 114.554 -0.214 0.000 2.746 177 T HA -0.097 4.251 4.350 -0.002 0.000 0.267 177 T C 2.101 176.567 174.700 -0.390 0.000 1.039 177 T CA 1.772 63.582 62.100 -0.483 0.000 1.142 177 T CB -0.887 67.612 68.868 -0.615 0.000 0.866 177 T HN 0.090 nan 8.240 nan 0.000 0.444 178 A N 1.658 124.345 122.820 -0.223 0.000 1.883 178 A HA 0.047 4.365 4.320 -0.002 0.000 0.217 178 A C 2.680 180.243 177.584 -0.036 0.000 1.186 178 A CA 2.058 54.025 52.037 -0.116 0.000 0.624 178 A CB -1.250 17.705 19.000 -0.076 0.000 0.822 178 A HN 0.521 nan 8.150 nan 0.000 0.444 179 A N -0.256 122.557 122.820 -0.011 0.000 1.908 179 A HA 0.093 4.412 4.320 -0.002 0.000 0.218 179 A C 2.515 180.191 177.584 0.154 0.000 1.181 179 A CA 2.390 54.472 52.037 0.075 0.000 0.627 179 A CB -1.042 18.010 19.000 0.086 0.000 0.818 179 A HN 1.143 nan 8.150 nan 0.000 0.445 180 A N -0.393 122.495 122.820 0.113 0.000 1.930 180 A HA -0.006 4.312 4.320 -0.002 0.000 0.217 180 A C 2.101 179.830 177.584 0.243 0.000 1.175 180 A CA 1.372 53.539 52.037 0.215 0.000 0.627 180 A CB -0.559 18.626 19.000 0.307 0.000 0.815 180 A HN 0.493 nan 8.150 nan 0.000 0.443 181 I N -0.121 120.531 120.570 0.137 0.000 2.226 181 I HA -0.287 3.881 4.170 -0.002 0.000 0.245 181 I C 2.951 179.141 176.117 0.121 0.000 1.100 181 I CA 0.989 62.377 61.300 0.146 0.000 1.374 181 I CB -0.296 37.730 38.000 0.043 0.000 1.057 181 I HN 0.353 nan 8.210 nan 0.000 0.413 182 A N 0.096 122.959 122.820 0.072 0.000 1.948 182 A HA -0.246 4.073 4.320 -0.002 0.000 0.220 182 A C 1.898 179.313 177.584 -0.282 0.000 1.177 182 A CA 1.693 53.681 52.037 -0.083 0.000 0.636 182 A CB -0.951 17.875 19.000 -0.289 0.000 0.815 182 A HN 0.499 nan 8.150 nan 0.000 0.449 183 Y N -0.461 119.810 120.300 -0.047 0.000 2.471 183 Y HA 0.337 4.886 4.550 -0.002 0.000 0.286 183 Y C 1.772 177.682 175.900 0.018 0.000 1.188 183 Y CA 0.122 58.199 58.100 -0.039 0.000 1.286 183 Y CB -0.275 38.164 38.460 -0.035 0.000 1.072 183 Y HN 0.445 nan 8.280 nan 0.000 0.517 184 G N 0.552 109.442 108.800 0.151 0.000 2.258 184 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.274 184 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.274 184 G C 0.992 175.963 174.900 0.119 0.000 1.021 184 G CA 0.701 45.878 45.100 0.127 0.000 0.798 184 G HN 0.511 nan 8.290 nan 0.000 0.507 185 L N 0.255 121.572 121.223 0.157 0.000 2.201 185 L HA -0.013 4.326 4.340 -0.002 0.000 0.212 185 L C 2.594 179.475 176.870 0.018 0.000 1.105 185 L CA 1.579 56.479 54.840 0.100 0.000 0.775 185 L CB -0.344 41.795 42.059 0.133 0.000 0.913 185 L HN 0.496 nan 8.230 nan 0.000 0.440 186 D N -0.702 119.715 120.400 0.029 0.000 2.347 186 D HA -0.136 4.503 4.640 -0.002 0.000 0.215 186 D C 1.504 177.765 176.300 -0.065 0.000 0.976 186 D CA 0.606 54.534 54.000 -0.120 0.000 0.884 186 D CB -0.083 40.652 40.800 -0.108 0.000 0.915 186 D HN 0.179 nan 8.370 nan 0.000 0.526 187 K N 0.440 120.836 120.400 -0.007 0.000 2.374 187 K HA 0.139 4.458 4.320 -0.002 0.000 0.196 187 K C 0.626 177.217 176.600 -0.014 0.000 1.023 187 K CA -0.075 56.210 56.287 -0.005 0.000 1.103 187 K CB 0.812 33.326 32.500 0.023 0.000 0.848 187 K HN 0.209 nan 8.250 nan 0.000 0.528 188 K N 1.450 121.834 120.400 -0.026 0.000 2.295 188 K HA 0.160 4.479 4.320 -0.002 0.000 0.270 188 K C 0.144 176.713 176.600 -0.051 0.000 1.011 188 K CA -0.272 55.996 56.287 -0.032 0.000 0.953 188 K CB 1.217 33.695 32.500 -0.037 0.000 0.956 188 K HN -0.259 nan 8.250 nan 0.000 0.477 189 V N 1.276 121.165 119.914 -0.042 0.000 2.775 189 V HA 0.473 4.591 4.120 -0.002 0.000 0.299 189 V C 0.848 176.901 176.094 -0.069 0.000 1.062 189 V CA 0.317 62.589 62.300 -0.047 0.000 1.063 189 V CB 0.670 32.475 31.823 -0.031 0.000 0.994 189 V HN 1.092 nan 8.190 nan 0.000 0.483 190 G N 2.163 110.919 108.800 -0.074 0.000 2.359 190 G HA2 0.527 4.486 3.960 -0.002 0.000 0.303 190 G HA3 0.527 4.486 3.960 -0.002 0.000 0.303 190 G C -0.584 174.256 174.900 -0.100 0.000 1.293 190 G CA 0.014 45.057 45.100 -0.096 0.000 0.964 190 G HN 1.094 nan 8.290 nan 0.000 0.531 191 A N -0.713 122.041 122.820 -0.111 0.000 3.033 191 A HA 0.809 5.128 4.320 -0.002 0.000 0.223 191 A C 0.749 178.260 177.584 -0.122 0.000 1.797 191 A CA 0.539 52.522 52.037 -0.090 0.000 0.856 191 A CB -0.202 18.766 19.000 -0.053 0.000 1.798 191 A HN 1.064 nan 8.150 nan 0.000 0.629 192 E N -0.138 120.015 120.200 -0.078 0.000 2.708 192 E HA -0.012 4.337 4.350 -0.002 0.000 0.260 192 E C -0.139 176.394 176.600 -0.112 0.000 0.937 192 E CA 0.621 56.984 56.400 -0.061 0.000 0.953 192 E CB 0.190 29.891 29.700 0.001 0.000 0.915 192 E HN 0.383 nan 8.360 nan 0.000 0.487 193 R N 3.617 124.057 120.500 -0.100 0.000 2.451 193 R HA 0.234 4.573 4.340 -0.002 0.000 0.307 193 R C -1.186 175.183 176.300 0.115 0.000 0.965 193 R CA -0.479 55.550 56.100 -0.118 0.000 0.865 193 R CB 0.736 30.923 30.300 -0.188 0.000 1.174 193 R HN 0.472 nan 8.270 nan 0.000 0.455 194 N N 2.446 121.389 118.700 0.406 0.000 2.426 194 N HA 0.312 5.051 4.740 -0.002 0.000 0.275 194 N C -1.327 174.274 175.510 0.152 0.000 1.019 194 N CA -0.559 52.621 53.050 0.218 0.000 0.941 194 N CB 2.221 40.792 38.487 0.141 0.000 1.123 194 N HN 0.100 nan 8.380 nan 0.000 0.486 195 V N 2.862 122.839 119.914 0.104 0.000 2.540 195 V HA 0.370 4.488 4.120 -0.002 0.000 0.302 195 V C -0.414 175.717 176.094 0.062 0.000 1.035 195 V CA -0.840 61.503 62.300 0.070 0.000 0.873 195 V CB 1.797 33.679 31.823 0.098 0.000 0.992 195 V HN 0.531 nan 8.190 nan 0.000 0.428 196 L N 5.761 126.997 121.223 0.021 0.000 2.296 196 L HA 0.626 4.965 4.340 -0.002 0.000 0.286 196 L C -0.918 175.988 176.870 0.059 0.000 1.023 196 L CA -0.353 54.521 54.840 0.057 0.000 0.812 196 L CB 0.972 43.081 42.059 0.084 0.000 1.223 196 L HN 0.461 nan 8.230 nan 0.000 0.421 197 I N 5.392 126.015 120.570 0.088 0.000 2.339 197 I HA 0.224 4.393 4.170 -0.002 0.000 0.290 197 I C -0.747 175.468 176.117 0.164 0.000 0.994 197 I CA -0.232 61.128 61.300 0.100 0.000 1.191 197 I CB 1.182 39.219 38.000 0.062 0.000 1.343 197 I HN 0.532 nan 8.210 nan 0.000 0.458 198 F N 6.436 126.419 119.950 0.054 0.000 2.325 198 F HA 0.360 4.886 4.527 -0.003 0.000 0.369 198 F C -0.175 175.724 175.800 0.164 0.000 1.095 198 F CA -0.553 57.525 58.000 0.131 0.000 1.082 198 F CB 0.563 39.650 39.000 0.145 0.000 1.289 198 F HN 0.369 nan 8.300 nan 0.000 0.462 199 D N 6.770 127.189 120.400 0.032 0.000 2.472 199 D HA 0.195 4.834 4.640 -0.002 0.000 0.234 199 D C -1.509 174.877 176.300 0.142 0.000 1.088 199 D CA -0.306 53.747 54.000 0.089 0.000 0.882 199 D CB 1.099 41.921 40.800 0.037 0.000 1.037 199 D HN 0.491 nan 8.370 nan 0.000 0.520 200 L N 4.680 126.012 121.223 0.182 0.000 2.335 200 L HA 0.602 4.940 4.340 -0.002 0.000 0.268 200 L C 0.490 177.461 176.870 0.168 0.000 1.037 200 L CA -0.312 54.640 54.840 0.188 0.000 0.895 200 L CB 0.998 43.134 42.059 0.128 0.000 1.266 200 L HN 0.365 nan 8.230 nan 0.000 0.439 201 G N 1.862 110.750 108.800 0.146 0.000 2.509 201 G HA2 0.404 4.362 3.960 -0.002 0.000 0.269 201 G HA3 0.404 4.362 3.960 -0.002 0.000 0.269 201 G C 0.787 175.758 174.900 0.118 0.000 1.416 201 G CA -0.077 45.100 45.100 0.128 0.000 1.052 201 G HN 0.639 nan 8.290 nan 0.000 0.542 202 G N -1.168 107.718 108.800 0.142 0.000 2.402 202 G HA2 0.244 4.203 3.960 -0.002 0.000 0.216 202 G HA3 0.244 4.203 3.960 -0.002 0.000 0.216 202 G C 1.194 176.150 174.900 0.093 0.000 1.162 202 G CA 1.475 46.663 45.100 0.148 0.000 0.777 202 G HN 1.152 nan 8.290 nan 0.000 0.539 203 G N -1.066 107.796 108.800 0.103 0.000 3.443 203 G HA2 0.411 4.370 3.960 -0.002 0.000 0.252 203 G HA3 0.411 4.370 3.960 -0.002 0.000 0.252 203 G C 0.190 175.123 174.900 0.055 0.000 1.015 203 G CA 0.859 46.008 45.100 0.083 0.000 0.891 203 G HN 0.726 nan 8.290 nan 0.000 0.510 204 T N -2.067 112.532 114.554 0.073 0.000 2.916 204 T HA 0.641 4.989 4.350 -0.002 0.000 0.305 204 T C -1.799 172.994 174.700 0.155 0.000 1.119 204 T CA -0.854 61.294 62.100 0.080 0.000 1.008 204 T CB 2.588 71.502 68.868 0.078 0.000 1.129 204 T HN 0.127 nan 8.240 nan 0.000 0.480 205 F N 2.077 121.999 119.950 -0.047 0.000 2.460 205 F HA 0.628 5.154 4.527 -0.003 0.000 0.341 205 F C -1.491 174.256 175.800 -0.088 0.000 1.130 205 F CA -1.522 56.423 58.000 -0.092 0.000 0.962 205 F CB 1.215 40.152 39.000 -0.106 0.000 1.171 205 F HN 0.601 nan 8.300 nan 0.000 0.436 206 D N 5.700 125.905 120.400 -0.326 0.000 2.593 206 D HA 0.415 5.053 4.640 -0.002 0.000 0.251 206 D C -1.048 174.960 176.300 -0.487 0.000 1.140 206 D CA -0.117 53.670 54.000 -0.354 0.000 0.855 206 D CB 2.850 43.626 40.800 -0.040 0.000 1.267 206 D HN 0.234 nan 8.370 nan 0.000 0.532 207 V N 1.776 121.377 119.914 -0.523 0.000 2.417 207 V HA 0.492 4.610 4.120 -0.002 0.000 0.291 207 V C 0.008 176.032 176.094 -0.117 0.000 1.024 207 V CA -0.372 61.742 62.300 -0.310 0.000 0.861 207 V CB 1.773 33.404 31.823 -0.320 0.000 0.985 207 V HN 0.461 nan 8.190 nan 0.000 0.436 208 S N 5.348 121.032 115.700 -0.027 0.000 2.538 208 S HA 0.690 5.159 4.470 -0.002 0.000 0.288 208 S C -0.628 174.003 174.600 0.053 0.000 1.108 208 S CA -0.449 57.762 58.200 0.018 0.000 0.971 208 S CB 1.582 64.792 63.200 0.018 0.000 1.041 208 S HN 0.535 nan 8.310 nan 0.000 0.483 209 I N 3.707 124.315 120.570 0.064 0.000 2.362 209 I HA 0.428 4.596 4.170 -0.002 0.000 0.289 209 I C -0.823 175.347 176.117 0.089 0.000 0.994 209 I CA -0.542 60.808 61.300 0.083 0.000 1.158 209 I CB 1.075 39.128 38.000 0.088 0.000 1.315 209 I HN 0.326 nan 8.210 nan 0.000 0.451 210 L N 5.289 126.577 121.223 0.109 0.000 2.330 210 L HA 0.623 4.962 4.340 -0.002 0.000 0.271 210 L C -0.227 176.716 176.870 0.122 0.000 1.013 210 L CA -0.646 54.278 54.840 0.139 0.000 0.816 210 L CB 2.091 44.283 42.059 0.222 0.000 1.287 210 L HN 0.456 nan 8.230 nan 0.000 0.435 211 T N 2.591 117.207 114.554 0.104 0.000 2.797 211 T HA 0.639 4.988 4.350 -0.002 0.000 0.279 211 T C -0.300 174.394 174.700 -0.010 0.000 0.991 211 T CA -0.283 61.851 62.100 0.057 0.000 0.979 211 T CB 1.301 70.198 68.868 0.048 0.000 0.943 211 T HN 0.274 nan 8.240 nan 0.000 0.444 212 I N 2.689 123.199 120.570 -0.100 0.000 2.389 212 I HA 0.496 4.665 4.170 -0.002 0.000 0.288 212 I C 0.062 176.064 176.117 -0.191 0.000 0.999 212 I CA -0.607 60.526 61.300 -0.278 0.000 1.129 212 I CB 1.595 39.311 38.000 -0.472 0.000 1.288 212 I HN 0.532 nan 8.210 nan 0.000 0.444 213 E N 5.736 125.834 120.200 -0.169 0.000 2.263 213 E HA 0.222 4.570 4.350 -0.002 0.000 0.268 213 E C -1.149 175.384 176.600 -0.112 0.000 0.884 213 E CA -0.525 55.806 56.400 -0.115 0.000 0.766 213 E CB 1.102 30.762 29.700 -0.066 0.000 1.196 213 E HN 0.595 nan 8.360 nan 0.000 0.416 214 D N 3.457 123.797 120.400 -0.100 0.000 2.708 214 D HA -0.218 4.420 4.640 -0.002 0.000 0.236 214 D C 0.754 176.996 176.300 -0.096 0.000 1.146 214 D CA 1.614 55.566 54.000 -0.081 0.000 0.662 214 D CB -1.390 39.378 40.800 -0.053 0.000 1.059 214 D HN 0.978 nan 8.370 nan 0.000 0.428 215 G N -1.220 107.489 108.800 -0.151 0.000 2.184 215 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.264 215 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.264 215 G C 0.285 175.047 174.900 -0.229 0.000 0.975 215 G CA 0.393 45.383 45.100 -0.182 0.000 0.642 215 G HN 0.493 nan 8.290 nan 0.000 0.536 216 I N 1.164 121.617 120.570 -0.195 0.000 2.331 216 I HA 0.515 4.684 4.170 -0.002 0.000 0.292 216 I C 0.346 176.361 176.117 -0.169 0.000 0.998 216 I CA -1.592 59.644 61.300 -0.107 0.000 1.267 216 I CB 0.228 38.211 38.000 -0.029 0.000 1.386 216 I HN -0.053 nan 8.210 nan 0.000 0.476 217 F N 4.329 124.282 119.950 0.006 0.000 2.384 217 F HA 0.384 4.910 4.527 -0.003 0.000 0.338 217 F C 0.788 176.595 175.800 0.012 0.000 1.103 217 F CA -0.243 57.763 58.000 0.010 0.000 1.157 217 F CB 0.906 39.911 39.000 0.009 0.000 1.167 217 F HN 0.479 nan 8.300 nan 0.000 0.529 218 E N 1.910 122.228 120.200 0.196 0.000 2.275 218 E HA 0.472 4.820 4.350 -0.002 0.000 0.270 218 E C -1.817 174.857 176.600 0.123 0.000 0.882 218 E CA -0.777 55.700 56.400 0.129 0.000 0.758 218 E CB 1.966 31.713 29.700 0.078 0.000 1.195 218 E HN 0.386 nan 8.360 nan 0.000 0.419 219 V N 5.985 125.957 119.914 0.097 0.000 2.427 219 V HA 0.090 4.209 4.120 -0.002 0.000 0.268 219 V C 1.082 177.219 176.094 0.071 0.000 1.046 219 V CA -0.196 62.152 62.300 0.081 0.000 0.970 219 V CB 0.925 32.785 31.823 0.062 0.000 1.001 219 V HN 0.700 nan 8.190 nan 0.000 0.476 220 K N 2.675 123.118 120.400 0.072 0.000 2.166 220 K HA 0.146 4.465 4.320 -0.002 0.000 0.201 220 K C 0.750 177.384 176.600 0.056 0.000 1.052 220 K CA 0.853 57.177 56.287 0.063 0.000 0.969 220 K CB 0.496 33.035 32.500 0.066 0.000 0.761 220 K HN 0.825 nan 8.250 nan 0.000 0.459 221 S N -0.426 115.308 115.700 0.057 0.000 2.552 221 S HA 0.397 4.866 4.470 -0.002 0.000 0.272 221 S C -0.655 173.972 174.600 0.045 0.000 1.150 221 S CA -0.873 57.356 58.200 0.048 0.000 0.849 221 S CB 1.988 65.214 63.200 0.044 0.000 1.113 221 S HN 0.115 nan 8.310 nan 0.000 0.458 222 T N -1.085 113.490 114.554 0.035 0.000 2.900 222 T HA 0.957 5.306 4.350 -0.002 0.000 0.295 222 T C -0.288 174.390 174.700 -0.037 0.000 1.044 222 T CA -0.377 61.736 62.100 0.021 0.000 0.995 222 T CB 1.299 70.225 68.868 0.098 0.000 1.072 222 T HN 2.029 nan 8.240 nan 0.000 0.473 223 A N 0.331 123.091 122.820 -0.101 0.000 2.581 223 A HA 1.075 5.394 4.320 -0.002 0.000 0.290 223 A C 0.105 177.514 177.584 -0.291 0.000 1.119 223 A CA -0.231 51.713 52.037 -0.155 0.000 0.670 223 A CB 1.100 20.034 19.000 -0.110 0.000 1.280 223 A HN 2.319 nan 8.150 nan 0.000 0.425 224 G N -0.649 107.978 108.800 -0.289 0.000 2.332 224 G HA2 0.456 4.414 3.960 -0.002 0.000 0.265 224 G HA3 0.456 4.414 3.960 -0.002 0.000 0.265 224 G C -2.266 172.554 174.900 -0.133 0.000 1.329 224 G CA 0.232 45.078 45.100 -0.423 0.000 0.949 224 G HN 1.199 nan 8.290 nan 0.000 0.476 225 D N -0.227 120.159 120.400 -0.024 0.000 2.736 225 D HA 0.500 5.139 4.640 -0.002 0.000 0.243 225 D C 1.461 177.788 176.300 0.045 0.000 1.304 225 D CA 0.400 54.442 54.000 0.071 0.000 0.934 225 D CB 1.478 42.390 40.800 0.187 0.000 1.382 225 D HN 0.661 nan 8.370 nan 0.000 0.571 226 T N 0.047 114.591 114.554 -0.015 0.000 3.113 226 T HA -0.029 4.319 4.350 -0.002 0.000 0.263 226 T C 0.779 175.303 174.700 -0.294 0.000 1.143 226 T CA 0.853 62.880 62.100 -0.121 0.000 1.090 226 T CB -0.130 68.644 68.868 -0.157 0.000 0.922 226 T HN 0.459 nan 8.240 nan 0.000 0.521 227 H N -0.422 118.667 119.070 0.032 0.000 2.637 227 H HA 0.470 5.025 4.556 -0.003 0.000 0.245 227 H C -0.893 174.431 175.328 -0.007 0.000 1.190 227 H CA -0.623 55.432 56.048 0.012 0.000 0.934 227 H CB 0.608 30.352 29.762 -0.031 0.000 1.950 227 H HN 0.261 nan 8.280 nan 0.000 0.614 228 L N 0.608 121.878 121.223 0.078 0.000 2.365 228 L HA 0.736 5.075 4.340 -0.002 0.000 0.273 228 L C -0.136 176.704 176.870 -0.049 0.000 1.000 228 L CA -0.170 54.667 54.840 -0.005 0.000 0.819 228 L CB 1.929 44.003 42.059 0.025 0.000 1.284 228 L HN 0.248 nan 8.230 nan 0.000 0.418 229 G N 1.787 110.456 108.800 -0.219 0.000 2.489 229 G HA2 0.394 4.352 3.960 -0.002 0.000 0.305 229 G HA3 0.394 4.352 3.960 -0.002 0.000 0.305 229 G C 0.259 174.868 174.900 -0.485 0.000 1.311 229 G CA -0.131 44.841 45.100 -0.214 0.000 0.813 229 G HN 0.870 nan 8.290 nan 0.000 0.480 230 G N -0.438 108.243 108.800 -0.199 0.000 2.469 230 G HA2 -0.148 3.810 3.960 -0.002 0.000 0.220 230 G HA3 -0.148 3.810 3.960 -0.002 0.000 0.220 230 G C 1.216 176.065 174.900 -0.086 0.000 1.136 230 G CA 1.721 46.784 45.100 -0.062 0.000 0.759 230 G HN 0.679 nan 8.290 nan 0.000 0.562 231 E N 0.458 120.621 120.200 -0.061 0.000 2.204 231 E HA -0.082 4.266 4.350 -0.002 0.000 0.195 231 E C 1.920 178.489 176.600 -0.051 0.000 0.990 231 E CA 0.815 57.215 56.400 0.001 0.000 0.821 231 E CB -0.027 29.696 29.700 0.039 0.000 0.750 231 E HN 0.457 nan 8.360 nan 0.000 0.477 232 D N 0.313 120.585 120.400 -0.213 0.000 2.144 232 D HA -0.133 4.506 4.640 -0.002 0.000 0.200 232 D C 1.691 177.944 176.300 -0.078 0.000 0.978 232 D CA 0.965 54.845 54.000 -0.199 0.000 0.833 232 D CB -0.075 40.551 40.800 -0.289 0.000 0.961 232 D HN 0.179 nan 8.370 nan 0.000 0.470 233 F N 1.982 121.994 119.950 0.103 0.000 2.146 233 F HA -0.085 4.441 4.527 -0.003 0.000 0.298 233 F C 2.200 178.131 175.800 0.219 0.000 1.096 233 F CA 0.472 58.551 58.000 0.133 0.000 1.275 233 F CB -0.983 38.201 39.000 0.307 0.000 1.008 233 F HN -0.170 nan 8.300 nan 0.000 0.480 234 D N 0.061 120.672 120.400 0.352 0.000 2.123 234 D HA -0.222 4.416 4.640 -0.002 0.000 0.196 234 D C 2.095 178.510 176.300 0.191 0.000 0.992 234 D CA 1.201 55.357 54.000 0.259 0.000 0.833 234 D CB -0.741 40.165 40.800 0.177 0.000 0.954 234 D HN 0.333 nan 8.370 nan 0.000 0.455 235 N N 0.527 119.304 118.700 0.128 0.000 2.120 235 N HA -0.148 4.591 4.740 -0.002 0.000 0.188 235 N C 1.754 177.314 175.510 0.084 0.000 1.024 235 N CA 0.599 53.701 53.050 0.087 0.000 0.852 235 N CB 0.196 38.709 38.487 0.044 0.000 1.003 235 N HN 0.017 nan 8.380 nan 0.000 0.424 236 R N 0.800 121.350 120.500 0.082 0.000 2.091 236 R HA -0.134 4.205 4.340 -0.002 0.000 0.238 236 R C 2.176 178.513 176.300 0.061 0.000 1.136 236 R CA 0.894 57.021 56.100 0.044 0.000 0.959 236 R CB -0.821 29.474 30.300 -0.008 0.000 0.856 236 R HN 0.449 nan 8.270 nan 0.000 0.437 237 M N 0.389 120.066 119.600 0.128 0.000 2.132 237 M HA -0.142 4.337 4.480 -0.002 0.000 0.263 237 M C 2.114 178.510 176.300 0.161 0.000 1.065 237 M CA 1.394 56.765 55.300 0.118 0.000 1.122 237 M CB 0.045 32.796 32.600 0.252 0.000 1.365 237 M HN -0.102 nan 8.290 nan 0.000 0.411 238 V N 1.272 121.308 119.914 0.204 0.000 2.287 238 V HA -0.356 3.763 4.120 -0.002 0.000 0.248 238 V C 1.687 177.864 176.094 0.138 0.000 1.053 238 V CA 2.480 64.902 62.300 0.204 0.000 1.027 238 V CB -1.211 30.690 31.823 0.131 0.000 0.646 238 V HN 0.590 nan 8.190 nan 0.000 0.447 239 N N -0.776 117.977 118.700 0.087 0.000 2.149 239 N HA -0.253 4.485 4.740 -0.002 0.000 0.188 239 N C 1.879 177.421 175.510 0.053 0.000 1.019 239 N CA 1.423 54.504 53.050 0.053 0.000 0.857 239 N CB -0.296 38.212 38.487 0.035 0.000 0.997 239 N HN 0.693 nan 8.380 nan 0.000 0.426 240 H N 0.274 119.301 119.070 -0.072 0.000 2.319 240 H HA -0.104 4.451 4.556 -0.003 0.000 0.299 240 H C 1.442 176.722 175.328 -0.082 0.000 1.092 240 H CA 1.758 57.713 56.048 -0.154 0.000 1.302 240 H CB -0.220 29.348 29.762 -0.324 0.000 1.373 240 H HN 0.137 nan 8.280 nan 0.000 0.497 241 F N -0.056 119.909 119.950 0.024 0.000 2.325 241 F HA 0.025 4.551 4.527 -0.001 0.000 0.299 241 F C 2.402 178.158 175.800 -0.073 0.000 1.090 241 F CA 0.601 58.615 58.000 0.023 0.000 1.392 241 F CB -0.436 38.706 39.000 0.237 0.000 1.053 241 F HN 0.217 nan 8.300 nan 0.000 0.521 242 I N -0.220 120.400 120.570 0.084 0.000 2.179 242 I HA -0.322 3.846 4.170 -0.002 0.000 0.242 242 I C 2.625 178.753 176.117 0.018 0.000 1.088 242 I CA 1.305 62.594 61.300 -0.018 0.000 1.357 242 I CB -0.720 37.255 38.000 -0.043 0.000 1.051 242 I HN 0.091 nan 8.210 nan 0.000 0.409 243 A N 0.212 123.036 122.820 0.007 0.000 1.902 243 A HA -0.269 4.050 4.320 -0.002 0.000 0.217 243 A C 2.303 179.898 177.584 0.018 0.000 1.181 243 A CA 1.923 53.961 52.037 0.002 0.000 0.623 243 A CB -0.661 18.329 19.000 -0.017 0.000 0.818 243 A HN 0.501 nan 8.150 nan 0.000 0.443 244 E N -1.256 118.953 120.200 0.015 0.000 2.038 244 E HA -0.232 4.117 4.350 -0.002 0.000 0.195 244 E C 1.797 178.486 176.600 0.150 0.000 1.000 244 E CA 1.458 57.911 56.400 0.088 0.000 0.803 244 E CB -0.301 29.515 29.700 0.193 0.000 0.750 244 E HN 0.580 nan 8.360 nan 0.000 0.448 245 F N 1.407 121.359 119.950 0.003 0.000 2.161 245 F HA -0.165 4.360 4.527 -0.003 0.000 0.300 245 F C 2.373 178.189 175.800 0.026 0.000 1.089 245 F CA 1.709 59.704 58.000 -0.010 0.000 1.282 245 F CB 0.022 38.846 39.000 -0.293 0.000 1.010 245 F HN -0.080 nan 8.300 nan 0.000 0.485 246 K N -0.078 120.422 120.400 0.166 0.000 2.057 246 K HA -0.159 4.159 4.320 -0.002 0.000 0.206 246 K C 2.309 178.916 176.600 0.013 0.000 1.050 246 K CA 1.250 57.589 56.287 0.087 0.000 0.935 246 K CB -0.069 32.462 32.500 0.052 0.000 0.715 246 K HN 0.196 nan 8.250 nan 0.000 0.439 247 R N 0.327 120.824 120.500 -0.006 0.000 2.075 247 R HA -0.091 4.248 4.340 -0.002 0.000 0.232 247 R C 2.277 178.517 176.300 -0.100 0.000 1.126 247 R CA 1.393 57.472 56.100 -0.036 0.000 0.963 247 R CB -0.032 30.256 30.300 -0.020 0.000 0.858 247 R HN 0.121 nan 8.270 nan 0.000 0.435 248 K N -0.835 119.454 120.400 -0.185 0.000 2.031 248 K HA -0.094 4.225 4.320 -0.002 0.000 0.205 248 K C 1.239 177.501 176.600 -0.564 0.000 1.049 248 K CA 1.310 57.349 56.287 -0.414 0.000 0.939 248 K CB 0.096 32.232 32.500 -0.607 0.000 0.717 248 K HN 0.336 nan 8.250 nan 0.000 0.438 249 H N -0.781 118.138 119.070 -0.250 0.000 2.893 249 H HA 0.258 4.812 4.556 -0.002 0.000 0.270 249 H C -0.522 174.753 175.328 -0.089 0.000 1.095 249 H CA -0.228 55.675 56.048 -0.243 0.000 1.186 249 H CB 0.815 30.248 29.762 -0.547 0.000 1.562 249 H HN -0.032 nan 8.280 nan 0.000 0.536 250 K N 1.000 121.415 120.400 0.024 0.000 3.071 250 K HA -0.205 4.113 4.320 -0.002 0.000 0.265 250 K C -0.805 175.856 176.600 0.102 0.000 1.060 250 K CA 0.706 57.024 56.287 0.052 0.000 0.767 250 K CB -1.145 31.376 32.500 0.036 0.000 1.241 250 K HN 0.402 nan 8.250 nan 0.000 0.486 251 K N 0.663 121.156 120.400 0.154 0.000 2.422 251 K HA 0.236 4.555 4.320 -0.002 0.000 0.251 251 K C -1.066 175.590 176.600 0.094 0.000 0.933 251 K CA -0.966 55.432 56.287 0.185 0.000 0.798 251 K CB 1.852 34.567 32.500 0.359 0.000 1.238 251 K HN -0.042 nan 8.250 nan 0.000 0.428 252 D N 3.232 123.601 120.400 -0.051 0.000 2.329 252 D HA 0.164 4.803 4.640 -0.002 0.000 0.232 252 D C 0.696 176.709 176.300 -0.478 0.000 1.088 252 D CA -0.615 53.287 54.000 -0.164 0.000 0.835 252 D CB 0.964 41.720 40.800 -0.074 0.000 1.078 252 D HN 0.600 nan 8.370 nan 0.000 0.495 253 I N 0.766 120.947 120.570 -0.648 0.000 3.684 253 I HA 0.032 4.200 4.170 -0.002 0.000 0.304 253 I C 1.226 177.110 176.117 -0.387 0.000 1.278 253 I CA -0.104 60.633 61.300 -0.939 0.000 1.272 253 I CB 0.165 37.592 38.000 -0.955 0.000 1.029 253 I HN 0.028 nan 8.210 nan 0.000 0.458 254 S N 1.669 117.228 115.700 -0.235 0.000 2.400 254 S HA -0.122 4.347 4.470 -0.002 0.000 0.232 254 S C 1.591 176.161 174.600 -0.049 0.000 1.025 254 S CA 1.547 59.680 58.200 -0.111 0.000 0.993 254 S CB -0.241 62.916 63.200 -0.072 0.000 0.808 254 S HN 0.577 nan 8.310 nan 0.000 0.478 255 E N 1.041 121.228 120.200 -0.023 0.000 2.479 255 E HA 0.143 4.492 4.350 -0.002 0.000 0.193 255 E C 0.132 176.767 176.600 0.058 0.000 1.049 255 E CA -0.052 56.363 56.400 0.025 0.000 0.870 255 E CB -0.251 29.472 29.700 0.039 0.000 0.944 255 E HN 0.263 nan 8.360 nan 0.000 0.492 256 N N 1.835 120.578 118.700 0.072 0.000 2.589 256 N HA 0.056 4.794 4.740 -0.002 0.000 0.232 256 N C 0.699 176.238 175.510 0.048 0.000 1.015 256 N CA -0.014 53.098 53.050 0.102 0.000 0.931 256 N CB 0.639 39.271 38.487 0.241 0.000 1.150 256 N HN -0.113 nan 8.380 nan 0.000 0.512 257 K N 2.065 122.490 120.400 0.041 0.000 2.044 257 K HA -0.193 4.125 4.320 -0.002 0.000 0.210 257 K C 1.782 178.397 176.600 0.024 0.000 1.049 257 K CA 1.213 57.520 56.287 0.033 0.000 0.927 257 K CB 0.154 32.681 32.500 0.044 0.000 0.713 257 K HN 0.480 nan 8.250 nan 0.000 0.443 258 R N 0.849 121.365 120.500 0.026 0.000 2.073 258 R HA -0.157 4.182 4.340 -0.002 0.000 0.234 258 R C 2.253 178.555 176.300 0.004 0.000 1.134 258 R CA 1.562 57.671 56.100 0.015 0.000 0.952 258 R CB -0.296 30.013 30.300 0.015 0.000 0.850 258 R HN 0.199 nan 8.270 nan 0.000 0.433 259 A N 0.439 123.265 122.820 0.010 0.000 1.908 259 A HA -0.116 4.203 4.320 -0.002 0.000 0.218 259 A C 2.312 179.858 177.584 -0.064 0.000 1.181 259 A CA 1.739 53.763 52.037 -0.023 0.000 0.627 259 A CB -0.615 18.394 19.000 0.016 0.000 0.818 259 A HN 0.254 nan 8.150 nan 0.000 0.445 260 V N -0.077 119.806 119.914 -0.050 0.000 2.358 260 V HA -0.222 3.896 4.120 -0.002 0.000 0.246 260 V C 2.668 178.751 176.094 -0.017 0.000 1.047 260 V CA 2.327 64.599 62.300 -0.047 0.000 1.035 260 V CB -0.805 31.000 31.823 -0.031 0.000 0.658 260 V HN 0.644 nan 8.190 nan 0.000 0.452 261 R N 0.593 121.089 120.500 -0.008 0.000 2.081 261 R HA -0.103 4.236 4.340 -0.002 0.000 0.235 261 R C 2.375 178.670 176.300 -0.008 0.000 1.131 261 R CA 1.663 57.761 56.100 -0.004 0.000 0.960 261 R CB -0.469 29.830 30.300 -0.001 0.000 0.856 261 R HN 0.394 nan 8.270 nan 0.000 0.436 262 R N -0.208 120.283 120.500 -0.015 0.000 2.081 262 R HA -0.113 4.225 4.340 -0.002 0.000 0.235 262 R C 2.154 178.446 176.300 -0.014 0.000 1.131 262 R CA 1.432 57.521 56.100 -0.018 0.000 0.960 262 R CB -0.652 29.635 30.300 -0.022 0.000 0.856 262 R HN 0.217 nan 8.270 nan 0.000 0.436 263 L N 1.322 122.533 121.223 -0.019 0.000 2.046 263 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 263 L C 2.445 179.348 176.870 0.054 0.000 1.077 263 L CA 1.685 56.529 54.840 0.006 0.000 0.747 263 L CB -0.472 41.572 42.059 -0.025 0.000 0.896 263 L HN -0.005 nan 8.230 nan 0.000 0.432 264 R N -1.292 119.234 120.500 0.044 0.000 2.073 264 R HA -0.154 4.184 4.340 -0.002 0.000 0.234 264 R C 2.054 178.386 176.300 0.054 0.000 1.134 264 R CA 2.016 58.154 56.100 0.063 0.000 0.952 264 R CB -0.440 29.885 30.300 0.042 0.000 0.850 264 R HN 0.405 nan 8.270 nan 0.000 0.433 265 T N 0.686 115.254 114.554 0.024 0.000 2.684 265 T HA -0.155 4.193 4.350 -0.002 0.000 0.267 265 T C 1.811 176.520 174.700 0.015 0.000 1.036 265 T CA 1.444 63.551 62.100 0.013 0.000 1.148 265 T CB -0.363 68.501 68.868 -0.007 0.000 0.863 265 T HN 0.478 nan 8.240 nan 0.000 0.436 266 A N 0.523 123.349 122.820 0.010 0.000 1.908 266 A HA -0.160 4.158 4.320 -0.002 0.000 0.218 266 A C 2.710 180.316 177.584 0.037 0.000 1.181 266 A CA 1.691 53.725 52.037 -0.004 0.000 0.627 266 A CB -1.330 17.649 19.000 -0.035 0.000 0.818 266 A HN 0.644 nan 8.150 nan 0.000 0.445 267 C N -0.874 118.486 119.300 0.099 0.000 2.446 267 C HA -0.054 4.405 4.460 -0.002 0.000 0.277 267 C C 2.621 177.669 174.990 0.096 0.000 1.275 267 C CA 0.993 60.110 59.018 0.164 0.000 1.727 267 C CB -1.272 26.613 27.740 0.242 0.000 2.010 267 C HN 0.690 nan 8.230 nan 0.000 0.486 268 E N 0.483 120.729 120.200 0.077 0.000 2.058 268 E HA -0.269 4.080 4.350 -0.002 0.000 0.194 268 E C 2.359 178.968 176.600 0.014 0.000 0.997 268 E CA 1.248 57.682 56.400 0.056 0.000 0.801 268 E CB -0.270 29.463 29.700 0.056 0.000 0.746 268 E HN 0.562 nan 8.360 nan 0.000 0.450 269 R N 0.688 121.190 120.500 0.003 0.000 2.073 269 R HA -0.138 4.200 4.340 -0.002 0.000 0.234 269 R C 2.296 178.573 176.300 -0.038 0.000 1.134 269 R CA 1.361 57.449 56.100 -0.019 0.000 0.952 269 R CB -0.241 30.046 30.300 -0.021 0.000 0.850 269 R HN 0.156 nan 8.270 nan 0.000 0.433 270 A N 1.321 124.122 122.820 -0.031 0.000 1.908 270 A HA -0.228 4.091 4.320 -0.002 0.000 0.218 270 A C 2.104 179.589 177.584 -0.165 0.000 1.181 270 A CA 1.782 53.785 52.037 -0.058 0.000 0.627 270 A CB -0.536 18.471 19.000 0.012 0.000 0.818 270 A HN 0.440 nan 8.150 nan 0.000 0.445 271 K N -0.337 119.943 120.400 -0.201 0.000 2.032 271 K HA -0.200 4.118 4.320 -0.002 0.000 0.209 271 K C 2.295 178.765 176.600 -0.217 0.000 1.048 271 K CA 1.674 57.739 56.287 -0.370 0.000 0.927 271 K CB -0.196 32.203 32.500 -0.169 0.000 0.712 271 K HN 0.487 nan 8.250 nan 0.000 0.441 272 R N -0.363 120.076 120.500 -0.102 0.000 2.083 272 R HA -0.109 4.230 4.340 -0.002 0.000 0.237 272 R C 2.422 178.679 176.300 -0.072 0.000 1.137 272 R CA 2.019 58.080 56.100 -0.065 0.000 0.951 272 R CB -0.707 29.565 30.300 -0.047 0.000 0.851 272 R HN 0.249 nan 8.270 nan 0.000 0.434 273 T N 1.784 116.291 114.554 -0.078 0.000 2.746 273 T HA -0.076 4.272 4.350 -0.002 0.000 0.267 273 T C 1.776 176.434 174.700 -0.070 0.000 1.039 273 T CA 1.051 63.114 62.100 -0.063 0.000 1.142 273 T CB -0.132 68.704 68.868 -0.053 0.000 0.866 273 T HN 0.148 nan 8.240 nan 0.000 0.444 274 L N 0.940 122.090 121.223 -0.121 0.000 2.456 274 L HA -0.002 4.336 4.340 -0.002 0.000 0.224 274 L C 2.460 179.296 176.870 -0.057 0.000 1.148 274 L CA 0.495 55.268 54.840 -0.111 0.000 0.825 274 L CB -0.372 41.547 42.059 -0.234 0.000 0.937 274 L HN 0.202 nan 8.230 nan 0.000 0.450 275 S N -0.926 114.739 115.700 -0.058 0.000 2.489 275 S HA -0.056 4.412 4.470 -0.002 0.000 0.228 275 S C 1.850 176.439 174.600 -0.018 0.000 0.995 275 S CA 1.129 59.314 58.200 -0.025 0.000 0.934 275 S CB 0.120 63.307 63.200 -0.022 0.000 0.771 275 S HN 0.620 nan 8.310 nan 0.000 0.522 276 S N -1.061 114.626 115.700 -0.021 0.000 2.687 276 S HA 0.353 4.821 4.470 -0.002 0.000 0.247 276 S C 0.312 174.906 174.600 -0.011 0.000 1.050 276 S CA -0.436 57.755 58.200 -0.014 0.000 1.063 276 S CB 0.514 63.705 63.200 -0.015 0.000 1.039 276 S HN 0.153 nan 8.310 nan 0.000 0.580 277 S N 1.162 116.854 115.700 -0.012 0.000 2.599 277 S HA 0.546 5.014 4.470 -0.002 0.000 0.287 277 S C 0.660 175.261 174.600 0.002 0.000 1.105 277 S CA 0.116 58.313 58.200 -0.006 0.000 0.899 277 S CB 1.682 64.877 63.200 -0.009 0.000 1.100 277 S HN 0.391 nan 8.310 nan 0.000 0.482 278 T N 0.114 114.674 114.554 0.010 0.000 3.129 278 T HA 0.232 4.580 4.350 -0.002 0.000 0.251 278 T C 0.362 175.078 174.700 0.027 0.000 1.117 278 T CA 0.035 62.148 62.100 0.022 0.000 1.034 278 T CB -0.260 68.621 68.868 0.022 0.000 0.968 278 T HN 0.671 nan 8.240 nan 0.000 0.526 279 Q N 0.336 120.146 119.800 0.018 0.000 2.534 279 Q HA 0.743 5.081 4.340 -0.002 0.000 0.290 279 Q C -2.166 173.840 176.000 0.011 0.000 0.991 279 Q CA -1.247 54.571 55.803 0.025 0.000 0.783 279 Q CB 1.667 30.423 28.738 0.030 0.000 1.470 279 Q HN 0.263 nan 8.270 nan 0.000 0.406 280 A N 0.756 123.588 122.820 0.020 0.000 2.547 280 A HA 0.694 5.013 4.320 -0.002 0.000 0.297 280 A C -1.152 176.438 177.584 0.010 0.000 1.056 280 A CA -0.529 51.511 52.037 0.004 0.000 0.688 280 A CB 1.901 20.893 19.000 -0.013 0.000 1.282 280 A HN 0.603 nan 8.150 nan 0.000 0.400 281 S N 1.665 117.354 115.700 -0.018 0.000 2.541 281 S HA 0.629 5.098 4.470 -0.002 0.000 0.283 281 S C -0.197 174.336 174.600 -0.111 0.000 1.196 281 S CA -0.442 57.728 58.200 -0.050 0.000 1.062 281 S CB 0.605 63.783 63.200 -0.037 0.000 1.009 281 S HN 0.494 nan 8.310 nan 0.000 0.502 282 I N 2.985 123.428 120.570 -0.211 0.000 2.378 282 I HA 0.395 4.564 4.170 -0.002 0.000 0.291 282 I C -0.052 175.792 176.117 -0.455 0.000 0.992 282 I CA -0.354 60.749 61.300 -0.328 0.000 1.154 282 I CB 1.241 38.917 38.000 -0.540 0.000 1.315 282 I HN 0.699 nan 8.210 nan 0.000 0.448 283 E N 7.668 127.573 120.200 -0.491 0.000 2.373 283 E HA 0.525 4.873 4.350 -0.002 0.000 0.251 283 E C -1.078 175.114 176.600 -0.681 0.000 0.923 283 E CA -0.287 55.547 56.400 -0.944 0.000 0.798 283 E CB 2.271 31.587 29.700 -0.640 0.000 1.303 283 E HN 0.439 nan 8.360 nan 0.000 0.412 284 I N 2.067 122.257 120.570 -0.633 0.000 2.468 284 I HA 0.241 4.409 4.170 -0.002 0.000 0.285 284 I C -0.588 175.519 176.117 -0.016 0.000 1.039 284 I CA -1.014 60.168 61.300 -0.196 0.000 1.074 284 I CB 1.649 39.629 38.000 -0.034 0.000 1.228 284 I HN 0.258 nan 8.210 nan 0.000 0.436 285 D N 4.676 125.122 120.400 0.077 0.000 2.351 285 D HA 0.102 4.741 4.640 -0.002 0.000 0.251 285 D C 0.448 176.818 176.300 0.117 0.000 1.137 285 D CA 0.376 54.483 54.000 0.180 0.000 0.879 285 D CB 1.218 42.109 40.800 0.152 0.000 1.181 285 D HN 0.532 nan 8.370 nan 0.000 0.448 286 S N 0.881 116.661 115.700 0.134 0.000 3.405 286 S HA -0.215 4.253 4.470 -0.002 0.000 0.373 286 S C 1.135 175.776 174.600 0.069 0.000 0.939 286 S CA -0.133 58.122 58.200 0.092 0.000 1.295 286 S CB -0.876 62.355 63.200 0.052 0.000 0.919 286 S HN 0.508 nan 8.310 nan 0.000 0.535 287 L N 0.460 121.740 121.223 0.095 0.000 2.046 287 L HA 0.193 4.532 4.340 -0.002 0.000 0.208 287 L C 0.427 177.307 176.870 0.018 0.000 1.077 287 L CA 1.994 56.842 54.840 0.014 0.000 0.747 287 L CB -0.016 42.009 42.059 -0.056 0.000 0.896 287 L HN 0.685 nan 8.230 nan 0.000 0.432 288 Y N -0.479 119.753 120.300 -0.113 0.000 2.390 288 Y HA 0.270 4.819 4.550 -0.002 0.000 0.324 288 Y C -0.148 175.759 175.900 0.013 0.000 1.151 288 Y CA -1.378 56.655 58.100 -0.112 0.000 1.053 288 Y CB 0.789 39.069 38.460 -0.299 0.000 1.277 288 Y HN 0.291 nan 8.280 nan 0.000 0.432 289 E N 4.005 123.971 120.200 -0.390 0.000 2.238 289 E HA -0.275 4.073 4.350 -0.002 0.000 0.219 289 E C 1.081 177.648 176.600 -0.056 0.000 1.275 289 E CA 1.164 57.418 56.400 -0.243 0.000 0.714 289 E CB -1.230 28.321 29.700 -0.249 0.000 1.154 289 E HN 1.278 nan 8.360 nan 0.000 0.363 290 G N -0.330 108.453 108.800 -0.028 0.000 2.168 290 G HA2 -0.339 3.619 3.960 -0.002 0.000 0.263 290 G HA3 -0.339 3.619 3.960 -0.002 0.000 0.263 290 G C 0.312 175.244 174.900 0.053 0.000 0.977 290 G CA 0.444 45.552 45.100 0.014 0.000 0.659 290 G HN 0.435 nan 8.290 nan 0.000 0.533 291 I N 1.824 122.449 120.570 0.092 0.000 2.352 291 I HA 0.264 4.432 4.170 -0.002 0.000 0.290 291 I C -0.108 176.128 176.117 0.199 0.000 1.036 291 I CA -0.848 60.513 61.300 0.100 0.000 1.336 291 I CB 0.789 38.790 38.000 0.002 0.000 1.407 291 I HN -0.066 nan 8.210 nan 0.000 0.497 292 D N 5.665 126.188 120.400 0.205 0.000 2.372 292 D HA 0.114 4.752 4.640 -0.002 0.000 0.243 292 D C -0.703 175.886 176.300 0.482 0.000 1.121 292 D CA 0.333 54.529 54.000 0.328 0.000 0.898 292 D CB 0.991 41.986 40.800 0.326 0.000 1.202 292 D HN 0.202 nan 8.370 nan 0.000 0.428 293 F N 2.926 123.038 119.950 0.270 0.000 2.434 293 F HA 0.270 4.795 4.527 -0.003 0.000 0.367 293 F C -1.581 174.253 175.800 0.056 0.000 1.093 293 F CA -0.852 57.285 58.000 0.227 0.000 1.085 293 F CB 0.254 39.365 39.000 0.185 0.000 1.322 293 F HN 0.122 nan 8.300 nan 0.000 0.452 294 Y N 3.727 123.875 120.300 -0.253 0.000 2.326 294 Y HA 0.601 5.150 4.550 -0.003 0.000 0.331 294 Y C 0.462 176.111 175.900 -0.418 0.000 0.962 294 Y CA -0.480 57.444 58.100 -0.293 0.000 1.167 294 Y CB 2.023 40.412 38.460 -0.118 0.000 1.148 294 Y HN 0.591 nan 8.280 nan 0.000 0.463 295 T N 0.989 115.301 114.554 -0.404 0.000 2.637 295 T HA 0.743 5.092 4.350 -0.002 0.000 0.303 295 T C -1.208 173.388 174.700 -0.172 0.000 1.288 295 T CA -0.291 61.628 62.100 -0.301 0.000 1.040 295 T CB 0.876 69.467 68.868 -0.461 0.000 1.644 295 T HN 0.574 nan 8.240 nan 0.000 0.480 296 S N -0.015 115.671 115.700 -0.023 0.000 2.671 296 S HA 0.856 5.325 4.470 -0.002 0.000 0.277 296 S C -1.532 173.213 174.600 0.242 0.000 1.165 296 S CA -0.797 57.444 58.200 0.068 0.000 0.822 296 S CB 1.532 64.763 63.200 0.051 0.000 1.150 296 S HN 0.959 nan 8.310 nan 0.000 0.479 297 I N 1.459 122.165 120.570 0.226 0.000 2.692 297 I HA 0.522 4.690 4.170 -0.002 0.000 0.293 297 I C -0.421 175.771 176.117 0.127 0.000 1.200 297 I CA -0.398 61.041 61.300 0.232 0.000 1.036 297 I CB 2.334 40.523 38.000 0.315 0.000 1.258 297 I HN 1.092 nan 8.210 nan 0.000 0.421 298 T N 2.673 117.287 114.554 0.100 0.000 2.874 298 T HA 0.317 4.665 4.350 -0.002 0.000 0.281 298 T C 1.105 175.864 174.700 0.099 0.000 0.994 298 T CA -0.396 61.751 62.100 0.077 0.000 1.015 298 T CB 1.570 70.475 68.868 0.061 0.000 1.028 298 T HN 0.810 nan 8.240 nan 0.000 0.523 299 R N 0.722 121.278 120.500 0.093 0.000 2.103 299 R HA -0.134 4.205 4.340 -0.002 0.000 0.242 299 R C 2.515 178.912 176.300 0.162 0.000 1.142 299 R CA 1.690 57.878 56.100 0.146 0.000 0.960 299 R CB -1.042 29.320 30.300 0.103 0.000 0.858 299 R HN 0.853 nan 8.270 nan 0.000 0.439 300 A N 0.798 123.671 122.820 0.088 0.000 1.902 300 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 300 A C 2.143 179.740 177.584 0.020 0.000 1.181 300 A CA 1.635 53.702 52.037 0.050 0.000 0.623 300 A CB -0.504 18.513 19.000 0.029 0.000 0.818 300 A HN 0.291 nan 8.150 nan 0.000 0.443 301 R N -0.880 119.631 120.500 0.019 0.000 2.075 301 R HA -0.094 4.245 4.340 -0.002 0.000 0.232 301 R C 1.739 177.990 176.300 -0.082 0.000 1.126 301 R CA 1.807 57.874 56.100 -0.054 0.000 0.963 301 R CB -1.082 29.177 30.300 -0.070 0.000 0.858 301 R HN 0.482 nan 8.270 nan 0.000 0.435 302 F N 1.612 121.486 119.950 -0.127 0.000 2.095 302 F HA -0.134 4.393 4.527 -0.001 0.000 0.298 302 F C 1.661 177.398 175.800 -0.104 0.000 1.104 302 F CA 2.066 60.001 58.000 -0.108 0.000 1.232 302 F CB -0.362 38.631 39.000 -0.011 0.000 0.987 302 F HN 0.158 nan 8.300 nan 0.000 0.475 303 E N -0.006 120.097 120.200 -0.162 0.000 2.085 303 E HA -0.249 4.099 4.350 -0.002 0.000 0.194 303 E C 2.082 178.491 176.600 -0.319 0.000 0.994 303 E CA 1.768 58.048 56.400 -0.200 0.000 0.801 303 E CB -0.298 29.426 29.700 0.040 0.000 0.743 303 E HN 0.585 nan 8.360 nan 0.000 0.453 304 E N 0.722 120.793 120.200 -0.215 0.000 2.077 304 E HA -0.152 4.196 4.350 -0.002 0.000 0.193 304 E C 2.139 178.582 176.600 -0.263 0.000 0.989 304 E CA 0.720 57.003 56.400 -0.194 0.000 0.800 304 E CB -0.067 29.558 29.700 -0.125 0.000 0.746 304 E HN 0.206 nan 8.360 nan 0.000 0.452 305 L N 0.527 121.562 121.223 -0.315 0.000 2.187 305 L HA -0.190 4.149 4.340 -0.002 0.000 0.213 305 L C 1.067 177.699 176.870 -0.398 0.000 1.100 305 L CA 1.117 55.768 54.840 -0.315 0.000 0.765 305 L CB -0.203 41.669 42.059 -0.313 0.000 0.904 305 L HN 0.135 nan 8.230 nan 0.000 0.437 306 N N -1.417 116.886 118.700 -0.662 0.000 2.200 306 N HA 0.185 4.923 4.740 -0.002 0.000 0.224 306 N C 1.526 176.492 175.510 -0.906 0.000 1.179 306 N CA 0.410 52.894 53.050 -0.943 0.000 0.877 306 N CB 0.543 37.946 38.487 -1.808 0.000 1.072 306 N HN 0.121 nan 8.380 nan 0.000 0.519 307 A N 1.690 124.199 122.820 -0.518 0.000 1.892 307 A HA -0.278 4.041 4.320 -0.002 0.000 0.218 307 A C 1.887 179.365 177.584 -0.177 0.000 1.188 307 A CA 2.166 54.032 52.037 -0.286 0.000 0.631 307 A CB -0.488 18.414 19.000 -0.163 0.000 0.822 307 A HN 0.488 nan 8.150 nan 0.000 0.447 308 D N 0.365 120.669 120.400 -0.160 0.000 2.117 308 D HA -0.156 4.483 4.640 -0.002 0.000 0.198 308 D C 1.899 178.173 176.300 -0.043 0.000 0.982 308 D CA 1.460 55.413 54.000 -0.078 0.000 0.828 308 D CB -0.839 39.921 40.800 -0.067 0.000 0.967 308 D HN 0.497 nan 8.370 nan 0.000 0.464 309 L N -0.871 120.306 121.223 -0.078 0.000 2.056 309 L HA -0.103 4.235 4.340 -0.002 0.000 0.207 309 L C 2.706 179.674 176.870 0.163 0.000 1.078 309 L CA 0.759 55.632 54.840 0.055 0.000 0.749 309 L CB -0.494 41.659 42.059 0.156 0.000 0.901 309 L HN -0.110 nan 8.230 nan 0.000 0.433 310 F N 0.454 120.342 119.950 -0.104 0.000 2.075 310 F HA -0.183 4.342 4.527 -0.003 0.000 0.297 310 F C 2.836 178.590 175.800 -0.078 0.000 1.113 310 F CA 1.306 59.206 58.000 -0.166 0.000 1.218 310 F CB -1.043 37.801 39.000 -0.261 0.000 0.984 310 F HN -0.000 nan 8.300 nan 0.000 0.472 311 R N 0.309 120.893 120.500 0.139 0.000 2.120 311 R HA -0.087 4.252 4.340 -0.002 0.000 0.234 311 R C 2.381 178.724 176.300 0.072 0.000 1.123 311 R CA 1.219 57.367 56.100 0.079 0.000 0.975 311 R CB -0.786 29.544 30.300 0.050 0.000 0.866 311 R HN 0.351 nan 8.270 nan 0.000 0.446 312 G N -0.448 108.395 108.800 0.073 0.000 2.498 312 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.219 312 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.219 312 G C 1.342 176.302 174.900 0.101 0.000 1.119 312 G CA 1.141 46.286 45.100 0.075 0.000 0.766 312 G HN 0.544 nan 8.290 nan 0.000 0.552 313 T N -0.632 113.972 114.554 0.083 0.000 3.007 313 T HA 0.077 4.426 4.350 -0.002 0.000 0.270 313 T C 2.241 177.118 174.700 0.295 0.000 1.107 313 T CA 0.558 62.706 62.100 0.079 0.000 1.118 313 T CB -0.175 68.621 68.868 -0.120 0.000 0.889 313 T HN 0.235 nan 8.240 nan 0.000 0.506 314 L N 0.463 121.762 121.223 0.127 0.000 2.313 314 L HA 0.067 4.406 4.340 -0.002 0.000 0.214 314 L C 2.312 179.160 176.870 -0.037 0.000 1.119 314 L CA 0.747 55.554 54.840 -0.054 0.000 0.809 314 L CB -0.451 41.520 42.059 -0.147 0.000 0.933 314 L HN 0.146 nan 8.230 nan 0.000 0.449 315 D N 0.354 120.794 120.400 0.067 0.000 2.097 315 D HA -0.105 4.534 4.640 -0.002 0.000 0.197 315 D C -0.408 175.930 176.300 0.063 0.000 0.984 315 D CA 1.209 55.248 54.000 0.066 0.000 0.826 315 D CB -1.355 39.488 40.800 0.072 0.000 0.973 315 D HN 0.198 nan 8.370 nan 0.000 0.460 316 P HA -0.097 nan 4.420 nan 0.000 0.218 316 P C 1.647 178.944 177.300 -0.005 0.000 1.148 316 P CA 0.652 63.761 63.100 0.015 0.000 0.822 316 P CB 0.153 31.816 31.700 -0.063 0.000 0.784 317 V N 0.353 120.284 119.914 0.029 0.000 2.255 317 V HA -0.276 3.843 4.120 -0.002 0.000 0.247 317 V C 2.256 178.367 176.094 0.028 0.000 1.051 317 V CA 1.949 64.255 62.300 0.009 0.000 1.018 317 V CB -1.222 30.507 31.823 -0.157 0.000 0.641 317 V HN 0.206 nan 8.190 nan 0.000 0.445 318 E N 0.048 120.259 120.200 0.018 0.000 2.077 318 E HA -0.292 4.057 4.350 -0.002 0.000 0.193 318 E C 2.251 178.901 176.600 0.084 0.000 0.989 318 E CA 1.526 58.000 56.400 0.123 0.000 0.800 318 E CB -0.192 29.593 29.700 0.142 0.000 0.746 318 E HN 0.571 nan 8.360 nan 0.000 0.452 319 K N 1.022 121.453 120.400 0.051 0.000 2.057 319 K HA -0.139 4.179 4.320 -0.002 0.000 0.207 319 K C 2.140 178.761 176.600 0.034 0.000 1.049 319 K CA 1.256 57.564 56.287 0.035 0.000 0.931 319 K CB -0.126 32.383 32.500 0.015 0.000 0.714 319 K HN 0.087 nan 8.250 nan 0.000 0.440 320 A N 1.194 124.033 122.820 0.032 0.000 1.902 320 A HA -0.128 4.190 4.320 -0.002 0.000 0.217 320 A C 2.137 179.764 177.584 0.071 0.000 1.181 320 A CA 1.436 53.498 52.037 0.040 0.000 0.623 320 A CB -0.673 18.349 19.000 0.036 0.000 0.818 320 A HN 0.342 nan 8.150 nan 0.000 0.443 321 L N -0.439 120.844 121.223 0.100 0.000 2.017 321 L HA -0.239 4.100 4.340 -0.002 0.000 0.208 321 L C 2.883 179.801 176.870 0.080 0.000 1.073 321 L CA 1.992 56.901 54.840 0.115 0.000 0.745 321 L CB -0.496 41.658 42.059 0.157 0.000 0.894 321 L HN 0.621 nan 8.230 nan 0.000 0.432 322 R N -0.308 120.233 120.500 0.067 0.000 2.092 322 R HA -0.151 4.188 4.340 -0.002 0.000 0.231 322 R C 1.503 177.828 176.300 0.041 0.000 1.119 322 R CA 1.761 57.891 56.100 0.049 0.000 0.970 322 R CB -0.475 29.851 30.300 0.043 0.000 0.864 322 R HN 0.241 nan 8.270 nan 0.000 0.440 323 D N 1.165 121.589 120.400 0.040 0.000 2.224 323 D HA -0.027 4.612 4.640 -0.002 0.000 0.205 323 D C 1.650 177.974 176.300 0.039 0.000 0.965 323 D CA 1.504 55.525 54.000 0.034 0.000 0.852 323 D CB -0.003 40.813 40.800 0.028 0.000 0.947 323 D HN 0.475 nan 8.370 nan 0.000 0.494 324 A N 0.270 123.120 122.820 0.049 0.000 2.208 324 A HA -0.001 4.317 4.320 -0.002 0.000 0.209 324 A C 0.737 178.350 177.584 0.048 0.000 1.161 324 A CA 0.191 52.259 52.037 0.052 0.000 0.782 324 A CB -0.284 18.755 19.000 0.065 0.000 0.816 324 A HN 0.154 nan 8.150 nan 0.000 0.477 325 K N -1.490 118.936 120.400 0.044 0.000 3.150 325 K HA -0.148 4.171 4.320 -0.002 0.000 0.267 325 K C -1.010 175.613 176.600 0.040 0.000 1.028 325 K CA 0.686 56.995 56.287 0.038 0.000 0.753 325 K CB -1.867 30.652 32.500 0.031 0.000 1.288 325 K HN 0.532 nan 8.250 nan 0.000 0.473 326 L N -0.248 121.005 121.223 0.049 0.000 2.381 326 L HA 0.393 4.732 4.340 -0.002 0.000 0.268 326 L C 0.108 177.010 176.870 0.053 0.000 0.997 326 L CA -1.196 53.674 54.840 0.050 0.000 0.818 326 L CB 1.884 43.980 42.059 0.063 0.000 1.310 326 L HN 0.056 nan 8.230 nan 0.000 0.416 327 D N 0.579 121.000 120.400 0.035 0.000 2.339 327 D HA 0.091 4.730 4.640 -0.002 0.000 0.245 327 D C 1.084 177.418 176.300 0.056 0.000 1.115 327 D CA -0.308 53.705 54.000 0.022 0.000 0.917 327 D CB 1.174 41.972 40.800 -0.004 0.000 1.192 327 D HN 0.555 nan 8.370 nan 0.000 0.428 328 K N 0.376 120.797 120.400 0.034 0.000 2.211 328 K HA -0.184 4.135 4.320 -0.002 0.000 0.204 328 K C 1.556 178.278 176.600 0.205 0.000 1.047 328 K CA 1.553 57.918 56.287 0.131 0.000 0.935 328 K CB -0.286 32.051 32.500 -0.271 0.000 0.728 328 K HN 0.312 nan 8.250 nan 0.000 0.452 329 S N 0.570 116.304 115.700 0.056 0.000 2.515 329 S HA -0.104 4.364 4.470 -0.002 0.000 0.231 329 S C 1.693 176.274 174.600 -0.032 0.000 0.987 329 S CA 0.581 58.797 58.200 0.027 0.000 0.936 329 S CB -0.106 63.087 63.200 -0.012 0.000 0.766 329 S HN 0.470 nan 8.310 nan 0.000 0.528 330 Q N 0.110 119.888 119.800 -0.036 0.000 2.403 330 Q HA 0.270 4.609 4.340 -0.002 0.000 0.203 330 Q C -0.369 175.473 176.000 -0.264 0.000 0.932 330 Q CA -0.024 55.694 55.803 -0.141 0.000 0.945 330 Q CB 0.158 28.863 28.738 -0.055 0.000 1.045 330 Q HN 0.492 nan 8.270 nan 0.000 0.511 331 I N 1.411 121.908 120.570 -0.122 0.000 2.396 331 I HA -0.038 4.131 4.170 -0.002 0.000 0.289 331 I C 1.188 177.154 176.117 -0.251 0.000 1.056 331 I CA 0.381 61.600 61.300 -0.134 0.000 1.365 331 I CB 0.495 38.478 38.000 -0.029 0.000 1.407 331 I HN 0.209 nan 8.210 nan 0.000 0.509 332 H N 3.918 122.964 119.070 -0.040 0.000 2.415 332 H HA 0.174 4.728 4.556 -0.002 0.000 0.297 332 H C -0.302 174.970 175.328 -0.093 0.000 1.048 332 H CA 0.668 56.685 56.048 -0.052 0.000 1.365 332 H CB 0.888 30.629 29.762 -0.034 0.000 1.421 332 H HN 0.513 nan 8.280 nan 0.000 0.533 333 D N 0.671 121.071 120.400 -0.002 0.000 2.896 333 D HA 0.356 4.994 4.640 -0.002 0.000 0.241 333 D C -0.418 175.783 176.300 -0.165 0.000 1.188 333 D CA -0.336 53.614 54.000 -0.084 0.000 0.879 333 D CB 2.811 43.586 40.800 -0.042 0.000 1.553 333 D HN 0.004 nan 8.370 nan 0.000 0.515 334 I N 1.310 121.734 120.570 -0.243 0.000 2.406 334 I HA 0.328 4.497 4.170 -0.002 0.000 0.290 334 I C -0.172 175.810 176.117 -0.226 0.000 0.999 334 I CA -1.115 60.027 61.300 -0.264 0.000 1.124 334 I CB 2.233 39.988 38.000 -0.409 0.000 1.289 334 I HN 0.053 nan 8.210 nan 0.000 0.441 335 V N 7.436 127.264 119.914 -0.144 0.000 2.540 335 V HA 0.580 4.699 4.120 -0.002 0.000 0.302 335 V C -0.938 175.152 176.094 -0.006 0.000 1.035 335 V CA -0.502 61.696 62.300 -0.170 0.000 0.873 335 V CB 1.886 33.572 31.823 -0.228 0.000 0.992 335 V HN 0.580 nan 8.190 nan 0.000 0.428 336 L N 6.642 127.864 121.223 -0.002 0.000 2.275 336 L HA 0.687 5.025 4.340 -0.002 0.000 0.288 336 L C -0.591 176.369 176.870 0.149 0.000 1.046 336 L CA -0.580 54.328 54.840 0.113 0.000 0.805 336 L CB 1.615 43.711 42.059 0.061 0.000 1.193 336 L HN 0.508 nan 8.230 nan 0.000 0.426 337 V N 1.698 121.723 119.914 0.185 0.000 2.823 337 V HA 0.898 5.017 4.120 -0.002 0.000 0.312 337 V C 0.201 176.385 176.094 0.150 0.000 1.072 337 V CA -0.488 61.899 62.300 0.145 0.000 0.937 337 V CB 1.773 33.665 31.823 0.114 0.000 1.013 337 V HN 0.987 nan 8.190 nan 0.000 0.430 338 G N 2.624 111.493 108.800 0.115 0.000 2.785 338 G HA2 0.197 4.156 3.960 -0.002 0.000 0.686 338 G HA3 0.197 4.156 3.960 -0.002 0.000 0.686 338 G C 0.696 175.659 174.900 0.105 0.000 1.155 338 G CA -0.071 45.095 45.100 0.110 0.000 0.760 338 G HN 1.427 nan 8.290 nan 0.000 0.624 339 G N 0.222 109.067 108.800 0.076 0.000 2.469 339 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.220 339 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.220 339 G C 2.064 177.022 174.900 0.096 0.000 1.136 339 G CA 2.050 47.184 45.100 0.057 0.000 0.759 339 G HN 1.431 nan 8.290 nan 0.000 0.562 340 S N 0.261 116.057 115.700 0.159 0.000 2.474 340 S HA -0.092 4.377 4.470 -0.002 0.000 0.235 340 S C 2.536 177.217 174.600 0.135 0.000 0.997 340 S CA 1.551 59.880 58.200 0.214 0.000 0.949 340 S CB -0.320 63.125 63.200 0.408 0.000 0.766 340 S HN 0.743 nan 8.310 nan 0.000 0.517 341 T N 0.150 114.791 114.554 0.146 0.000 3.113 341 T HA 0.058 4.407 4.350 -0.002 0.000 0.263 341 T C 1.464 176.181 174.700 0.028 0.000 1.143 341 T CA 0.416 62.586 62.100 0.116 0.000 1.090 341 T CB -0.245 68.736 68.868 0.189 0.000 0.922 341 T HN 0.315 nan 8.240 nan 0.000 0.521 342 R N 0.399 120.915 120.500 0.027 0.000 2.235 342 R HA 0.263 4.601 4.340 -0.002 0.000 0.213 342 R C 0.476 176.758 176.300 -0.029 0.000 1.059 342 R CA 0.219 56.319 56.100 0.000 0.000 0.997 342 R CB -0.384 29.921 30.300 0.008 0.000 0.884 342 R HN 0.467 nan 8.270 nan 0.000 0.462 343 I N 2.925 123.464 120.570 -0.053 0.000 2.664 343 I HA -0.027 4.142 4.170 -0.002 0.000 0.284 343 I C -1.491 174.536 176.117 -0.150 0.000 1.154 343 I CA -1.377 59.863 61.300 -0.100 0.000 1.402 343 I CB 0.796 38.661 38.000 -0.225 0.000 1.395 343 I HN -0.189 nan 8.210 nan 0.000 0.545 344 P HA -0.233 nan 4.420 nan 0.000 0.216 344 P C 1.536 178.758 177.300 -0.131 0.000 1.154 344 P CA 1.211 64.261 63.100 -0.084 0.000 0.865 344 P CB 0.198 31.877 31.700 -0.035 0.000 0.789 345 K N -0.290 120.003 120.400 -0.178 0.000 2.097 345 K HA -0.098 4.221 4.320 -0.002 0.000 0.206 345 K C 1.926 178.343 176.600 -0.305 0.000 1.049 345 K CA 1.340 57.505 56.287 -0.203 0.000 0.933 345 K CB -1.062 31.342 32.500 -0.161 0.000 0.717 345 K HN -0.023 nan 8.250 nan 0.000 0.442 346 I N 1.165 121.442 120.570 -0.489 0.000 2.226 346 I HA -0.254 3.915 4.170 -0.002 0.000 0.245 346 I C 2.218 178.161 176.117 -0.291 0.000 1.100 346 I CA 1.460 62.505 61.300 -0.424 0.000 1.374 346 I CB -1.087 36.655 38.000 -0.430 0.000 1.057 346 I HN 0.381 nan 8.210 nan 0.000 0.413 347 Q N 0.579 120.243 119.800 -0.228 0.000 2.061 347 Q HA -0.262 4.077 4.340 -0.002 0.000 0.204 347 Q C 2.290 178.213 176.000 -0.130 0.000 0.984 347 Q CA 1.740 57.440 55.803 -0.172 0.000 0.846 347 Q CB -0.218 28.449 28.738 -0.117 0.000 0.902 347 Q HN 0.451 nan 8.270 nan 0.000 0.421 348 K N 1.014 121.350 120.400 -0.107 0.000 2.009 348 K HA -0.178 4.141 4.320 -0.002 0.000 0.210 348 K C 2.115 178.686 176.600 -0.049 0.000 1.049 348 K CA 1.093 57.342 56.287 -0.064 0.000 0.929 348 K CB -0.165 32.303 32.500 -0.052 0.000 0.714 348 K HN 0.118 nan 8.250 nan 0.000 0.440 349 L N 1.013 122.191 121.223 -0.074 0.000 2.042 349 L HA -0.231 4.107 4.340 -0.002 0.000 0.210 349 L C 2.582 179.446 176.870 -0.010 0.000 1.076 349 L CA 1.147 55.964 54.840 -0.038 0.000 0.749 349 L CB -0.346 41.677 42.059 -0.060 0.000 0.893 349 L HN 0.336 nan 8.230 nan 0.000 0.432 350 L N -0.667 120.496 121.223 -0.099 0.000 2.027 350 L HA -0.249 4.089 4.340 -0.002 0.000 0.206 350 L C 2.661 179.638 176.870 0.178 0.000 1.074 350 L CA 1.419 56.225 54.840 -0.057 0.000 0.745 350 L CB -0.176 41.679 42.059 -0.340 0.000 0.898 350 L HN 0.393 nan 8.230 nan 0.000 0.433 351 Q N -0.107 119.738 119.800 0.074 0.000 2.050 351 Q HA -0.257 4.081 4.340 -0.002 0.000 0.202 351 Q C 1.677 177.754 176.000 0.128 0.000 0.980 351 Q CA 2.208 58.074 55.803 0.105 0.000 0.840 351 Q CB 0.089 28.839 28.738 0.020 0.000 0.898 351 Q HN 0.421 nan 8.270 nan 0.000 0.424 352 D N -0.198 120.251 120.400 0.082 0.000 2.123 352 D HA -0.184 4.455 4.640 -0.002 0.000 0.196 352 D C 1.482 177.817 176.300 0.058 0.000 0.992 352 D CA 1.039 55.072 54.000 0.056 0.000 0.833 352 D CB -0.426 40.395 40.800 0.036 0.000 0.954 352 D HN 0.308 nan 8.370 nan 0.000 0.455 353 F N 0.307 120.219 119.950 -0.063 0.000 2.120 353 F HA -0.178 4.347 4.527 -0.003 0.000 0.300 353 F C 1.338 176.964 175.800 -0.290 0.000 1.095 353 F CA 1.193 59.082 58.000 -0.185 0.000 1.249 353 F CB -0.209 38.648 39.000 -0.237 0.000 0.995 353 F HN -0.158 nan 8.300 nan 0.000 0.480 354 F N 1.803 121.806 119.950 0.087 0.000 2.777 354 F HA 0.185 4.711 4.527 -0.001 0.000 0.291 354 F C 0.410 176.176 175.800 -0.055 0.000 1.187 354 F CA -0.102 57.891 58.000 -0.012 0.000 1.406 354 F CB -1.563 37.478 39.000 0.068 0.000 0.982 354 F HN 0.065 nan 8.300 nan 0.000 0.509 355 N N -0.398 118.310 118.700 0.013 0.000 2.727 355 N HA -0.234 4.505 4.740 -0.002 0.000 0.249 355 N C 1.117 176.644 175.510 0.028 0.000 1.048 355 N CA 0.430 53.475 53.050 -0.008 0.000 0.714 355 N CB -1.515 36.950 38.487 -0.038 0.000 0.959 355 N HN 0.618 nan 8.380 nan 0.000 0.544 356 G N -1.079 107.751 108.800 0.050 0.000 2.175 356 G HA2 -0.406 3.553 3.960 -0.002 0.000 0.244 356 G HA3 -0.406 3.553 3.960 -0.002 0.000 0.244 356 G C 0.073 174.992 174.900 0.033 0.000 0.982 356 G CA 0.345 45.465 45.100 0.033 0.000 0.641 356 G HN 0.686 nan 8.290 nan 0.000 0.527 357 K N 1.143 121.579 120.400 0.059 0.000 2.489 357 K HA 0.235 4.553 4.320 -0.002 0.000 0.278 357 K C 0.330 176.920 176.600 -0.017 0.000 1.000 357 K CA -0.081 56.218 56.287 0.020 0.000 1.012 357 K CB 0.298 32.811 32.500 0.022 0.000 0.903 357 K HN 0.181 nan 8.250 nan 0.000 0.485 358 E N 3.309 123.485 120.200 -0.040 0.000 2.383 358 E HA 0.103 4.451 4.350 -0.002 0.000 0.264 358 E C -0.170 176.371 176.600 -0.098 0.000 1.050 358 E CA -0.086 56.281 56.400 -0.055 0.000 0.896 358 E CB 0.675 30.349 29.700 -0.043 0.000 0.982 358 E HN 0.435 nan 8.360 nan 0.000 0.424 359 L N 2.168 123.329 121.223 -0.103 0.000 2.331 359 L HA 0.328 4.667 4.340 -0.002 0.000 0.275 359 L C 0.545 177.312 176.870 -0.172 0.000 1.022 359 L CA -0.820 53.931 54.840 -0.148 0.000 0.812 359 L CB 0.911 42.892 42.059 -0.131 0.000 1.257 359 L HN 0.173 nan 8.230 nan 0.000 0.435 360 N N 3.197 121.727 118.700 -0.285 0.000 2.402 360 N HA 0.080 4.819 4.740 -0.002 0.000 0.252 360 N C 0.222 175.528 175.510 -0.340 0.000 1.118 360 N CA 0.020 52.782 53.050 -0.480 0.000 0.945 360 N CB 0.953 38.843 38.487 -0.996 0.000 1.147 360 N HN 0.669 nan 8.380 nan 0.000 0.495 361 K N -1.002 119.363 120.400 -0.058 0.000 2.585 361 K HA 0.039 4.358 4.320 -0.002 0.000 0.210 361 K C 1.197 177.879 176.600 0.136 0.000 1.294 361 K CA -0.169 56.157 56.287 0.065 0.000 1.025 361 K CB -0.058 32.443 32.500 0.002 0.000 1.076 361 K HN 0.203 nan 8.250 nan 0.000 0.613 362 S N 1.299 117.106 115.700 0.179 0.000 2.419 362 S HA -0.038 4.431 4.470 -0.002 0.000 0.235 362 S C 0.997 175.623 174.600 0.043 0.000 1.019 362 S CA 0.240 58.505 58.200 0.109 0.000 0.982 362 S CB -0.695 62.567 63.200 0.104 0.000 0.789 362 S HN 0.323 nan 8.310 nan 0.000 0.490 363 I N 3.176 123.754 120.570 0.013 0.000 2.371 363 I HA 0.136 4.304 4.170 -0.002 0.000 0.290 363 I C 0.527 176.635 176.117 -0.016 0.000 1.028 363 I CA -0.592 60.618 61.300 -0.148 0.000 1.345 363 I CB 0.375 38.034 38.000 -0.568 0.000 1.407 363 I HN 0.164 nan 8.210 nan 0.000 0.501 364 N N 9.843 128.539 118.700 -0.006 0.000 2.160 364 N HA -0.077 4.662 4.740 -0.002 0.000 0.283 364 N C -1.454 174.074 175.510 0.030 0.000 1.363 364 N CA -0.661 52.399 53.050 0.016 0.000 0.848 364 N CB 0.909 39.404 38.487 0.013 0.000 1.127 364 N HN 0.374 nan 8.380 nan 0.000 0.493 365 P HA -0.097 nan 4.420 nan 0.000 0.222 365 P C 0.414 177.750 177.300 0.059 0.000 1.147 365 P CA 0.903 64.047 63.100 0.074 0.000 0.790 365 P CB 0.388 32.140 31.700 0.087 0.000 0.780 366 D N -0.019 120.401 120.400 0.034 0.000 2.348 366 D HA -0.081 4.557 4.640 -0.002 0.000 0.216 366 D C 1.499 177.814 176.300 0.025 0.000 0.970 366 D CA 0.904 54.914 54.000 0.017 0.000 0.889 366 D CB 0.094 40.877 40.800 -0.027 0.000 0.912 366 D HN 0.409 nan 8.370 nan 0.000 0.524 367 E N -0.515 119.706 120.200 0.035 0.000 2.514 367 E HA 0.215 4.563 4.350 -0.002 0.000 0.215 367 E C 1.868 178.517 176.600 0.081 0.000 0.946 367 E CA 0.032 56.465 56.400 0.054 0.000 1.038 367 E CB 0.523 30.259 29.700 0.060 0.000 1.069 367 E HN 0.039 nan 8.360 nan 0.000 0.503 368 A N 1.257 124.105 122.820 0.046 0.000 1.917 368 A HA -0.198 4.120 4.320 -0.002 0.000 0.219 368 A C 2.391 180.010 177.584 0.058 0.000 1.182 368 A CA 1.487 53.530 52.037 0.010 0.000 0.633 368 A CB -0.736 18.290 19.000 0.043 0.000 0.819 368 A HN 0.118 nan 8.150 nan 0.000 0.448 369 V N -0.402 119.545 119.914 0.055 0.000 2.307 369 V HA -0.219 3.900 4.120 -0.002 0.000 0.245 369 V C 3.061 179.184 176.094 0.048 0.000 1.045 369 V CA 1.952 64.273 62.300 0.035 0.000 1.024 369 V CB -1.274 30.555 31.823 0.008 0.000 0.651 369 V HN 0.636 nan 8.190 nan 0.000 0.449 370 A N -1.013 121.842 122.820 0.059 0.000 1.902 370 A HA -0.272 4.046 4.320 -0.002 0.000 0.217 370 A C 2.157 179.793 177.584 0.086 0.000 1.181 370 A CA 2.067 54.136 52.037 0.053 0.000 0.623 370 A CB -0.795 18.230 19.000 0.042 0.000 0.818 370 A HN 0.606 nan 8.150 nan 0.000 0.443 371 Y N 0.790 121.078 120.300 -0.020 0.000 2.053 371 Y HA -0.165 4.383 4.550 -0.002 0.000 0.277 371 Y C 2.570 178.461 175.900 -0.015 0.000 1.159 371 Y CA 1.695 59.784 58.100 -0.019 0.000 1.125 371 Y CB -0.947 37.480 38.460 -0.054 0.000 0.969 371 Y HN 0.235 nan 8.280 nan 0.000 0.492 372 G N -0.529 108.434 108.800 0.272 0.000 2.440 372 G HA2 -0.292 3.666 3.960 -0.002 0.000 0.218 372 G HA3 -0.292 3.666 3.960 -0.002 0.000 0.218 372 G C 1.843 176.769 174.900 0.044 0.000 1.154 372 G CA 1.245 46.429 45.100 0.139 0.000 0.767 372 G HN 0.639 nan 8.290 nan 0.000 0.552 373 A N 1.062 123.895 122.820 0.022 0.000 1.933 373 A HA 0.247 4.566 4.320 -0.002 0.000 0.218 373 A C 2.799 180.375 177.584 -0.014 0.000 1.175 373 A CA 2.296 54.327 52.037 -0.011 0.000 0.628 373 A CB -0.704 18.288 19.000 -0.012 0.000 0.814 373 A HN 0.805 nan 8.150 nan 0.000 0.444 374 A N -0.609 122.208 122.820 -0.005 0.000 1.898 374 A HA 0.059 4.377 4.320 -0.002 0.000 0.216 374 A C 2.216 179.782 177.584 -0.031 0.000 1.181 374 A CA 1.600 53.633 52.037 -0.008 0.000 0.620 374 A CB -0.878 18.111 19.000 -0.017 0.000 0.819 374 A HN 0.360 nan 8.150 nan 0.000 0.442 375 V N -0.087 119.791 119.914 -0.061 0.000 2.255 375 V HA -0.320 3.798 4.120 -0.002 0.000 0.247 375 V C 2.768 178.736 176.094 -0.211 0.000 1.051 375 V CA 2.464 64.638 62.300 -0.210 0.000 1.018 375 V CB -0.821 30.940 31.823 -0.104 0.000 0.641 375 V HN 0.680 nan 8.190 nan 0.000 0.445 376 Q N 0.307 120.043 119.800 -0.106 0.000 2.096 376 Q HA -0.162 4.176 4.340 -0.002 0.000 0.204 376 Q C 2.139 178.090 176.000 -0.081 0.000 0.982 376 Q CA 2.224 57.976 55.803 -0.086 0.000 0.850 376 Q CB -0.698 28.004 28.738 -0.060 0.000 0.901 376 Q HN 0.618 nan 8.270 nan 0.000 0.422 377 A N 0.101 122.882 122.820 -0.064 0.000 1.908 377 A HA -0.095 4.224 4.320 -0.002 0.000 0.218 377 A C 2.273 179.825 177.584 -0.054 0.000 1.181 377 A CA 1.969 53.979 52.037 -0.044 0.000 0.627 377 A CB -1.165 17.822 19.000 -0.021 0.000 0.818 377 A HN 0.510 nan 8.150 nan 0.000 0.445 378 A N -0.040 122.728 122.820 -0.088 0.000 1.877 378 A HA -0.080 4.239 4.320 -0.002 0.000 0.216 378 A C 2.128 179.633 177.584 -0.131 0.000 1.186 378 A CA 1.518 53.491 52.037 -0.106 0.000 0.620 378 A CB -0.617 18.252 19.000 -0.218 0.000 0.822 378 A HN 0.501 nan 8.150 nan 0.000 0.443 379 I N -0.738 119.730 120.570 -0.169 0.000 2.163 379 I HA -0.232 3.936 4.170 -0.002 0.000 0.243 379 I C 2.086 178.162 176.117 -0.068 0.000 1.085 379 I CA 0.935 62.162 61.300 -0.122 0.000 1.347 379 I CB -0.287 37.645 38.000 -0.114 0.000 1.044 379 I HN 0.202 nan 8.210 nan 0.000 0.408 380 L N 0.447 121.637 121.223 -0.056 0.000 2.291 380 L HA -0.094 4.245 4.340 -0.002 0.000 0.214 380 L C 2.421 179.276 176.870 -0.026 0.000 1.120 380 L CA 1.661 56.481 54.840 -0.034 0.000 0.799 380 L CB -1.015 41.026 42.059 -0.029 0.000 0.925 380 L HN 0.323 nan 8.230 nan 0.000 0.446 381 S N -1.840 113.843 115.700 -0.028 0.000 2.577 381 S HA 0.332 4.801 4.470 -0.002 0.000 0.219 381 S C 1.368 175.958 174.600 -0.017 0.000 0.962 381 S CA 0.171 58.361 58.200 -0.018 0.000 0.921 381 S CB -0.013 63.180 63.200 -0.013 0.000 0.789 381 S HN 0.448 nan 8.310 nan 0.000 0.497 382 G N 1.672 110.458 108.800 -0.024 0.000 2.198 382 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.257 382 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.257 382 G C -0.161 174.731 174.900 -0.013 0.000 1.042 382 G CA 0.243 45.331 45.100 -0.019 0.000 0.791 382 G HN 0.545 nan 8.290 nan 0.000 0.502 383 D N -0.247 120.143 120.400 -0.017 0.000 2.559 383 D HA 0.257 4.895 4.640 -0.002 0.000 0.234 383 D C 0.837 177.153 176.300 0.027 0.000 1.226 383 D CA 0.475 54.481 54.000 0.009 0.000 0.830 383 D CB 0.629 41.443 40.800 0.022 0.000 1.028 383 D HN 0.634 nan 8.370 nan 0.000 0.492 384 K N 0.000 120.385 120.400 -0.026 0.000 2.780 384 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 384 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 384 K CB 0.000 32.333 32.500 -0.278 0.000 1.064 384 K HN 0.000 nan 8.250 nan 0.000 0.543