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 2j86_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDVAGLTDCG LIRKSNQDAF YIDEKHQRFF IVADGMGGHA GGEEASRLAV DATA SEQUENCE DHIRQYLETH LEDLQHDPVT LLRQAFLAAN HAIVEQQRQN SARADMGTTA DATA SEQUENCE VVILLDEKGD RAWCAHVGDS RIYRWRKDQL QQITSDHTWI AQAVQXXXXT DATA SEQUENCE IEQARQHPWR HVLSQCLGRE DLSQIDIQPI DLEPGDRLLL CSDGLTEELT DATA SEQUENCE DDVISIYLSE PNVQKAAAAL VDAAKTHGGR DNVTVVVISV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 D N 1.161 121.568 120.400 0.012 0.000 2.629 2 D HA 0.776 5.416 4.640 -0.000 0.000 0.250 2 D C -0.592 175.705 176.300 -0.004 0.000 1.126 2 D CA -0.076 53.928 54.000 0.007 0.000 0.852 2 D CB 1.183 41.980 40.800 -0.006 0.000 1.335 2 D HN 2.185 nan 8.370 nan 0.000 0.518 3 V N -2.103 117.824 119.914 0.023 0.000 2.864 3 V HA 1.042 5.162 4.120 -0.000 0.000 0.314 3 V C -0.080 176.019 176.094 0.009 0.000 1.073 3 V CA -0.643 61.671 62.300 0.024 0.000 0.956 3 V CB 1.239 33.178 31.823 0.195 0.000 1.023 3 V HN 1.663 nan 8.190 nan 0.000 0.435 4 A N 2.084 124.884 122.820 -0.035 0.000 2.517 4 A HA 0.968 5.287 4.320 -0.000 0.000 0.297 4 A C -0.193 177.303 177.584 -0.148 0.000 1.050 4 A CA -0.046 51.955 52.037 -0.060 0.000 0.694 4 A CB 1.540 20.500 19.000 -0.067 0.000 1.277 4 A HN 1.994 nan 8.150 nan 0.000 0.400 5 G N -0.213 108.469 108.800 -0.195 0.000 2.473 5 G HA2 0.797 4.757 3.960 -0.000 0.000 0.321 5 G HA3 0.797 4.757 3.960 -0.000 0.000 0.321 5 G C -1.521 173.144 174.900 -0.391 0.000 1.200 5 G CA -0.623 44.124 45.100 -0.589 0.000 0.963 5 G HN 1.759 nan 8.290 nan 0.000 0.483 6 L N 0.349 121.274 121.223 -0.497 0.000 2.705 6 L HA 0.683 5.023 4.340 -0.000 0.000 0.260 6 L C -0.446 176.444 176.870 0.033 0.000 0.921 6 L CA -0.334 54.470 54.840 -0.060 0.000 0.948 6 L CB 1.674 43.694 42.059 -0.064 0.000 1.427 6 L HN 0.817 nan 8.230 nan 0.000 0.432 7 T N 2.356 117.059 114.554 0.249 0.000 2.927 7 T HA 0.826 5.176 4.350 -0.000 0.000 0.286 7 T C -1.769 172.997 174.700 0.110 0.000 1.040 7 T CA -0.132 62.093 62.100 0.209 0.000 1.010 7 T CB 1.328 70.384 68.868 0.312 0.000 1.177 7 T HN 0.894 nan 8.240 nan 0.000 0.546 8 D N -0.510 119.936 120.400 0.077 0.000 2.738 8 D HA 0.142 4.782 4.640 -0.000 0.000 0.229 8 D C 0.663 176.982 176.300 0.032 0.000 1.200 8 D CA -0.500 53.525 54.000 0.042 0.000 0.746 8 D CB 1.088 41.901 40.800 0.021 0.000 1.597 8 D HN 0.627 nan 8.370 nan 0.000 0.471 9 C N 1.835 121.147 119.300 0.020 0.000 2.450 9 C HA 0.500 4.960 4.460 -0.000 0.000 0.279 9 C C 1.604 176.598 174.990 0.007 0.000 1.335 9 C CA 0.973 59.999 59.018 0.013 0.000 1.749 9 C CB -1.396 26.348 27.740 0.006 0.000 1.963 9 C HN 0.839 nan 8.230 nan 0.000 0.501 10 G N -0.064 108.737 108.800 0.003 0.000 2.472 10 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.205 10 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.205 10 G C -0.045 174.852 174.900 -0.006 0.000 1.270 10 G CA -0.129 44.970 45.100 -0.002 0.000 0.974 10 G HN 0.269 nan 8.290 nan 0.000 0.542 11 L N 0.424 121.642 121.223 -0.007 0.000 2.616 11 L HA 0.329 4.669 4.340 -0.000 0.000 0.229 11 L C 1.797 178.661 176.870 -0.009 0.000 1.110 11 L CA -0.106 54.729 54.840 -0.008 0.000 0.884 11 L CB -0.210 41.844 42.059 -0.008 0.000 1.115 11 L HN 0.452 nan 8.230 nan 0.000 0.481 12 I N -0.657 119.907 120.570 -0.011 0.000 3.744 12 I HA 0.104 4.274 4.170 -0.000 0.000 0.240 12 I C 1.260 177.368 176.117 -0.015 0.000 1.096 12 I CA 0.119 61.411 61.300 -0.014 0.000 1.558 12 I CB -0.529 37.460 38.000 -0.017 0.000 1.531 12 I HN 0.065 nan 8.210 nan 0.000 0.459 13 R N 2.015 122.505 120.500 -0.016 0.000 2.537 13 R HA 0.024 4.364 4.340 -0.000 0.000 0.281 13 R C 1.269 177.561 176.300 -0.013 0.000 0.988 13 R CA 0.640 56.729 56.100 -0.017 0.000 1.077 13 R CB 0.302 30.593 30.300 -0.015 0.000 0.932 13 R HN 0.365 nan 8.270 nan 0.000 0.409 14 K N 2.042 122.433 120.400 -0.016 0.000 2.167 14 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 14 K C 1.326 177.920 176.600 -0.011 0.000 1.052 14 K CA 1.511 57.790 56.287 -0.013 0.000 0.956 14 K CB -0.146 32.344 32.500 -0.016 0.000 0.735 14 K HN 0.786 nan 8.250 nan 0.000 0.451 15 S N -0.021 115.671 115.700 -0.013 0.000 2.566 15 S HA 0.502 4.972 4.470 -0.000 0.000 0.277 15 S C -0.076 174.522 174.600 -0.003 0.000 1.150 15 S CA -0.268 57.926 58.200 -0.009 0.000 1.032 15 S CB 0.855 64.047 63.200 -0.014 0.000 1.157 15 S HN 0.406 nan 8.310 nan 0.000 0.507 16 N N -0.013 118.687 118.700 0.001 0.000 2.752 16 N HA 0.171 4.911 4.740 -0.000 0.000 0.268 16 N C -1.308 174.209 175.510 0.012 0.000 1.190 16 N CA -0.141 52.916 53.050 0.010 0.000 0.897 16 N CB 1.488 39.984 38.487 0.016 0.000 1.515 16 N HN 0.703 nan 8.380 nan 0.000 0.567 17 Q N 0.506 120.315 119.800 0.015 0.000 2.204 17 Q HA 0.239 4.579 4.340 -0.000 0.000 0.209 17 Q C -0.744 175.274 176.000 0.030 0.000 0.861 17 Q CA -0.229 55.584 55.803 0.016 0.000 0.971 17 Q CB 0.570 29.315 28.738 0.011 0.000 1.095 17 Q HN 0.457 nan 8.270 nan 0.000 0.486 18 D N 0.764 121.190 120.400 0.044 0.000 2.312 18 D HA 0.608 5.248 4.640 -0.000 0.000 0.248 18 D C -0.674 175.672 176.300 0.077 0.000 1.086 18 D CA -0.069 53.975 54.000 0.073 0.000 0.948 18 D CB 1.313 42.170 40.800 0.095 0.000 1.162 18 D HN 0.202 nan 8.370 nan 0.000 0.446 19 A N 0.614 123.501 122.820 0.111 0.000 2.612 19 A HA 0.724 5.044 4.320 -0.000 0.000 0.293 19 A C -1.613 176.100 177.584 0.215 0.000 1.075 19 A CA -0.780 51.307 52.037 0.084 0.000 0.680 19 A CB 1.040 20.059 19.000 0.031 0.000 1.279 19 A HN 0.492 nan 8.150 nan 0.000 0.411 20 F N -1.109 118.901 119.950 0.101 0.000 2.741 20 F HA 0.856 5.383 4.527 -0.001 0.000 0.313 20 F C -1.687 174.236 175.800 0.205 0.000 1.153 20 F CA -1.345 56.736 58.000 0.135 0.000 0.931 20 F CB 1.010 40.072 39.000 0.103 0.000 1.335 20 F HN 1.109 nan 8.300 nan 0.000 0.460 21 Y N 1.966 122.537 120.300 0.452 0.000 2.474 21 Y HA 0.708 5.258 4.550 -0.000 0.000 0.326 21 Y C -2.260 173.739 175.900 0.165 0.000 1.160 21 Y CA -1.543 56.682 58.100 0.209 0.000 1.056 21 Y CB 1.425 39.923 38.460 0.063 0.000 1.330 21 Y HN 0.797 nan 8.280 nan 0.000 0.447 22 I N 4.635 124.723 120.570 -0.804 0.000 2.433 22 I HA 0.243 4.413 4.170 -0.000 0.000 0.292 22 I C -0.835 174.389 176.117 -1.488 0.000 1.001 22 I CA -0.864 59.880 61.300 -0.928 0.000 1.119 22 I CB 1.754 39.566 38.000 -0.312 0.000 1.289 22 I HN 0.622 nan 8.210 nan 0.000 0.438 23 D N 5.806 125.275 120.400 -1.551 0.000 2.508 23 D HA 0.027 4.667 4.640 -0.000 0.000 0.224 23 D C 1.120 177.069 176.300 -0.586 0.000 1.171 23 D CA 0.143 53.484 54.000 -1.098 0.000 1.006 23 D CB 0.574 40.599 40.800 -1.293 0.000 1.073 23 D HN 0.321 nan 8.370 nan 0.000 0.513 24 E N 2.482 122.449 120.200 -0.388 0.000 2.085 24 E HA -0.226 4.123 4.350 -0.000 0.000 0.194 24 E C 2.105 178.674 176.600 -0.051 0.000 0.994 24 E CA 1.454 57.754 56.400 -0.166 0.000 0.801 24 E CB -0.312 29.329 29.700 -0.098 0.000 0.743 24 E HN 0.620 nan 8.360 nan 0.000 0.453 25 K N 1.607 122.020 120.400 0.022 0.000 1.969 25 K HA -0.185 4.135 4.320 -0.000 0.000 0.216 25 K C 1.923 178.611 176.600 0.146 0.000 1.048 25 K CA 2.004 58.373 56.287 0.137 0.000 0.948 25 K CB -1.343 31.352 32.500 0.326 0.000 0.726 25 K HN 0.468 nan 8.250 nan 0.000 0.442 26 H N -0.807 118.241 119.070 -0.037 0.000 2.582 26 H HA 0.148 4.704 4.556 -0.000 0.000 0.269 26 H C 0.121 175.441 175.328 -0.013 0.000 0.962 26 H CA 0.147 56.194 56.048 -0.002 0.000 1.230 26 H CB 0.729 30.517 29.762 0.043 0.000 1.445 26 H HN 0.584 nan 8.280 nan 0.000 0.528 27 Q N -0.922 118.882 119.800 0.006 0.000 2.493 27 Q HA -0.221 4.119 4.340 -0.000 0.000 0.278 27 Q C 1.376 177.431 176.000 0.091 0.000 1.216 27 Q CA 0.465 56.244 55.803 -0.040 0.000 0.875 27 Q CB -1.403 27.427 28.738 0.153 0.000 1.262 27 Q HN 0.693 nan 8.270 nan 0.000 0.468 28 R N 0.630 121.154 120.500 0.041 0.000 2.189 28 R HA 0.354 4.694 4.340 -0.000 0.000 0.203 28 R C 0.621 177.136 176.300 0.358 0.000 1.012 28 R CA 1.694 57.939 56.100 0.242 0.000 1.015 28 R CB 0.068 30.537 30.300 0.282 0.000 0.938 28 R HN 0.439 nan 8.270 nan 0.000 0.472 29 F N -3.762 116.166 119.950 -0.036 0.000 2.626 29 F HA 0.822 5.349 4.527 0.000 0.000 0.311 29 F C -1.175 174.451 175.800 -0.291 0.000 1.088 29 F CA -2.653 55.396 58.000 0.081 0.000 0.949 29 F CB 1.376 40.439 39.000 0.104 0.000 1.322 29 F HN -0.123 nan 8.300 nan 0.000 0.461 30 F N 2.028 122.096 119.950 0.197 0.000 2.601 30 F HA 0.774 5.300 4.527 -0.000 0.000 0.309 30 F C -0.651 175.300 175.800 0.251 0.000 1.089 30 F CA -1.003 57.047 58.000 0.082 0.000 0.940 30 F CB 2.368 41.381 39.000 0.022 0.000 1.273 30 F HN 0.414 nan 8.300 nan 0.000 0.450 31 I N 2.121 122.930 120.570 0.398 0.000 2.865 31 I HA 0.824 4.994 4.170 -0.000 0.000 0.302 31 I C -1.383 174.928 176.117 0.323 0.000 1.140 31 I CA -1.433 60.081 61.300 0.358 0.000 1.021 31 I CB 2.466 40.686 38.000 0.366 0.000 1.233 31 I HN 0.317 nan 8.210 nan 0.000 0.427 32 V N 1.146 121.210 119.914 0.251 0.000 2.789 32 V HA 0.875 4.995 4.120 -0.000 0.000 0.300 32 V C -0.740 175.453 176.094 0.165 0.000 1.184 32 V CA -0.689 61.748 62.300 0.228 0.000 0.930 32 V CB 1.369 33.299 31.823 0.178 0.000 1.041 32 V HN 0.952 nan 8.190 nan 0.000 0.430 33 A N 2.167 125.075 122.820 0.146 0.000 2.381 33 A HA 0.750 5.070 4.320 -0.000 0.000 0.299 33 A C -1.122 176.514 177.584 0.086 0.000 1.049 33 A CA -0.356 51.739 52.037 0.096 0.000 0.715 33 A CB 1.548 20.583 19.000 0.058 0.000 1.222 33 A HN 0.871 nan 8.150 nan 0.000 0.428 34 D N 2.821 123.267 120.400 0.077 0.000 2.396 34 D HA 0.464 5.104 4.640 -0.000 0.000 0.225 34 D C 0.518 176.847 176.300 0.048 0.000 1.121 34 D CA 0.410 54.450 54.000 0.066 0.000 0.853 34 D CB 1.260 42.101 40.800 0.068 0.000 1.043 34 D HN 0.648 nan 8.370 nan 0.000 0.500 35 G N 2.861 111.684 108.800 0.038 0.000 2.477 35 G HA2 0.626 4.586 3.960 -0.000 0.000 0.304 35 G HA3 0.626 4.586 3.960 -0.000 0.000 0.304 35 G C -0.099 174.814 174.900 0.020 0.000 1.175 35 G CA -0.596 44.518 45.100 0.024 0.000 0.907 35 G HN 0.614 nan 8.290 nan 0.000 0.509 36 M N -0.476 119.133 119.600 0.016 0.000 2.520 36 M HA 0.776 5.256 4.480 -0.000 0.000 0.283 36 M C -0.520 175.787 176.300 0.012 0.000 1.237 36 M CA -0.620 54.687 55.300 0.013 0.000 0.885 36 M CB 2.435 35.046 32.600 0.018 0.000 1.727 36 M HN 1.765 nan 8.290 nan 0.000 0.468 37 G N 0.728 109.533 108.800 0.008 0.000 2.462 37 G HA2 0.411 4.371 3.960 -0.000 0.000 0.424 37 G HA3 0.411 4.371 3.960 -0.000 0.000 0.424 37 G C -0.555 174.353 174.900 0.014 0.000 1.573 37 G CA -0.463 44.647 45.100 0.017 0.000 0.913 37 G HN 1.228 nan 8.290 nan 0.000 0.672 38 G N -0.348 108.466 108.800 0.022 0.000 2.684 38 G HA2 0.547 4.507 3.960 -0.000 0.000 0.255 38 G HA3 0.547 4.507 3.960 -0.000 0.000 0.255 38 G C 0.515 175.443 174.900 0.046 0.000 1.219 38 G CA 0.480 45.566 45.100 -0.023 0.000 0.901 38 G HN 1.883 nan 8.290 nan 0.000 0.548 39 H N -1.329 117.735 119.070 -0.010 0.000 2.626 39 H HA -0.100 4.456 4.556 -0.000 0.000 0.317 39 H C 1.489 176.811 175.328 -0.011 0.000 1.140 39 H CA 1.354 57.396 56.048 -0.010 0.000 1.134 39 H CB -1.591 28.165 29.762 -0.010 0.000 1.486 39 H HN 1.819 nan 8.280 nan 0.000 0.417 40 A N -1.258 121.583 122.820 0.034 0.000 2.826 40 A HA -0.273 4.047 4.320 -0.000 0.000 0.274 40 A C 2.228 179.829 177.584 0.028 0.000 1.443 40 A CA 1.833 53.883 52.037 0.023 0.000 0.833 40 A CB -1.794 17.220 19.000 0.024 0.000 1.023 40 A HN 1.193 nan 8.150 nan 0.000 0.600 41 G N -0.722 108.101 108.800 0.038 0.000 2.408 41 G HA2 0.142 4.102 3.960 -0.000 0.000 0.217 41 G HA3 0.142 4.102 3.960 -0.000 0.000 0.217 41 G C 1.612 176.518 174.900 0.010 0.000 1.150 41 G CA 1.347 46.464 45.100 0.028 0.000 0.776 41 G HN 1.509 nan 8.290 nan 0.000 0.542 42 G N 0.852 109.657 108.800 0.009 0.000 2.421 42 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.216 42 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.216 42 G C 1.614 176.515 174.900 0.003 0.000 1.171 42 G CA 1.264 46.367 45.100 0.005 0.000 0.775 42 G HN 0.455 nan 8.290 nan 0.000 0.543 43 E N 0.220 120.421 120.200 0.001 0.000 2.058 43 E HA -0.089 4.260 4.350 -0.000 0.000 0.194 43 E C 2.288 178.884 176.600 -0.008 0.000 0.997 43 E CA 1.192 57.591 56.400 -0.002 0.000 0.801 43 E CB -0.217 29.482 29.700 -0.003 0.000 0.746 43 E HN 0.602 nan 8.360 nan 0.000 0.450 44 E N 0.145 120.340 120.200 -0.009 0.000 2.077 44 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 44 E C 1.988 178.570 176.600 -0.030 0.000 0.989 44 E CA 1.003 57.392 56.400 -0.018 0.000 0.800 44 E CB -0.087 29.603 29.700 -0.017 0.000 0.746 44 E HN 0.249 nan 8.360 nan 0.000 0.452 45 A N 1.170 123.974 122.820 -0.026 0.000 1.841 45 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 45 A C 2.405 179.969 177.584 -0.033 0.000 1.199 45 A CA 2.675 54.690 52.037 -0.036 0.000 0.621 45 A CB -1.068 17.921 19.000 -0.020 0.000 0.835 45 A HN 0.474 nan 8.150 nan 0.000 0.445 46 S N -0.098 115.594 115.700 -0.013 0.000 2.370 46 S HA -0.197 4.273 4.470 -0.000 0.000 0.226 46 S C 2.269 176.865 174.600 -0.008 0.000 1.033 46 S CA 2.226 60.425 58.200 -0.001 0.000 1.011 46 S CB -1.027 62.184 63.200 0.018 0.000 0.852 46 S HN 0.880 nan 8.310 nan 0.000 0.457 47 R N 1.672 122.164 120.500 -0.014 0.000 2.080 47 R HA 0.175 4.515 4.340 -0.000 0.000 0.236 47 R C 2.564 178.857 176.300 -0.011 0.000 1.137 47 R CA 1.750 57.841 56.100 -0.016 0.000 0.943 47 R CB -1.846 28.443 30.300 -0.019 0.000 0.846 47 R HN 0.589 nan 8.270 nan 0.000 0.431 48 L N 0.028 121.231 121.223 -0.034 0.000 2.043 48 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 48 L C 3.202 180.033 176.870 -0.065 0.000 1.075 48 L CA 1.549 56.347 54.840 -0.070 0.000 0.752 48 L CB -0.686 41.267 42.059 -0.177 0.000 0.891 48 L HN 0.585 nan 8.230 nan 0.000 0.432 49 A N -0.403 122.375 122.820 -0.071 0.000 1.865 49 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 49 A C 2.293 179.857 177.584 -0.033 0.000 1.191 49 A CA 2.002 53.994 52.037 -0.075 0.000 0.623 49 A CB -0.878 18.073 19.000 -0.082 0.000 0.826 49 A HN 0.211 nan 8.150 nan 0.000 0.444 50 V N 0.770 120.683 119.914 -0.002 0.000 2.261 50 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 50 V C 2.219 178.318 176.094 0.007 0.000 1.047 50 V CA 2.336 64.653 62.300 0.029 0.000 1.015 50 V CB -0.916 30.935 31.823 0.046 0.000 0.642 50 V HN 0.522 nan 8.190 nan 0.000 0.446 51 D N -1.085 119.321 120.400 0.009 0.000 2.117 51 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 51 D C 2.116 178.426 176.300 0.017 0.000 0.987 51 D CA 1.495 55.488 54.000 -0.012 0.000 0.829 51 D CB -0.406 40.415 40.800 0.035 0.000 0.961 51 D HN 0.563 nan 8.370 nan 0.000 0.460 52 H N -0.064 118.971 119.070 -0.058 0.000 2.357 52 H HA -0.021 4.535 4.556 -0.000 0.000 0.301 52 H C 2.338 177.644 175.328 -0.036 0.000 1.082 52 H CA 0.751 56.776 56.048 -0.038 0.000 1.342 52 H CB 0.194 29.931 29.762 -0.042 0.000 1.389 52 H HN 0.059 nan 8.280 nan 0.000 0.511 53 I N 1.041 121.632 120.570 0.035 0.000 2.202 53 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 53 I C 2.847 178.935 176.117 -0.048 0.000 1.091 53 I CA 0.980 62.261 61.300 -0.032 0.000 1.368 53 I CB -0.861 37.068 38.000 -0.119 0.000 1.058 53 I HN 0.387 nan 8.210 nan 0.000 0.410 54 R N 1.085 121.568 120.500 -0.029 0.000 2.094 54 R HA -0.255 4.084 4.340 -0.000 0.000 0.239 54 R C 2.391 178.610 176.300 -0.136 0.000 1.137 54 R CA 2.720 58.786 56.100 -0.056 0.000 0.943 54 R CB -1.178 29.093 30.300 -0.049 0.000 0.850 54 R HN 0.541 nan 8.270 nan 0.000 0.433 55 Q N -0.345 119.397 119.800 -0.096 0.000 2.084 55 Q HA -0.202 4.137 4.340 -0.000 0.000 0.202 55 Q C 2.047 178.019 176.000 -0.048 0.000 0.978 55 Q CA 1.905 57.656 55.803 -0.088 0.000 0.844 55 Q CB -0.953 27.713 28.738 -0.119 0.000 0.898 55 Q HN 0.713 nan 8.270 nan 0.000 0.426 56 Y N 0.382 120.603 120.300 -0.132 0.000 2.224 56 Y HA -0.036 4.514 4.550 -0.000 0.000 0.289 56 Y C 1.957 177.794 175.900 -0.104 0.000 1.146 56 Y CA 1.905 59.942 58.100 -0.105 0.000 1.182 56 Y CB -0.093 38.267 38.460 -0.168 0.000 0.983 56 Y HN 0.275 nan 8.280 nan 0.000 0.524 57 L N -0.356 120.758 121.223 -0.181 0.000 2.072 57 L HA -0.162 4.177 4.340 -0.000 0.000 0.205 57 L C 2.127 178.821 176.870 -0.292 0.000 1.079 57 L CA 1.439 56.081 54.840 -0.331 0.000 0.752 57 L CB -0.486 41.164 42.059 -0.681 0.000 0.906 57 L HN 0.190 nan 8.230 nan 0.000 0.436 58 E N -0.660 119.388 120.200 -0.253 0.000 2.338 58 E HA -0.136 4.214 4.350 -0.000 0.000 0.197 58 E C 1.792 178.320 176.600 -0.120 0.000 1.007 58 E CA 1.257 57.576 56.400 -0.135 0.000 0.849 58 E CB 0.003 29.667 29.700 -0.060 0.000 0.774 58 E HN 0.461 nan 8.360 nan 0.000 0.506 59 T N -0.452 114.029 114.554 -0.122 0.000 3.010 59 T HA -0.005 4.345 4.350 -0.000 0.000 0.252 59 T C 0.693 175.201 174.700 -0.319 0.000 1.047 59 T CA 0.691 62.671 62.100 -0.200 0.000 1.140 59 T CB 0.075 68.801 68.868 -0.236 0.000 0.885 59 T HN 0.216 nan 8.240 nan 0.000 0.464 60 H N 0.107 118.955 119.070 -0.369 0.000 2.486 60 H HA 0.588 5.144 4.556 -0.000 0.000 0.284 60 H C 1.763 176.963 175.328 -0.213 0.000 1.103 60 H CA -0.201 55.665 56.048 -0.305 0.000 1.089 60 H CB -1.014 28.488 29.762 -0.433 0.000 1.603 60 H HN 0.194 nan 8.280 nan 0.000 0.557 61 L N 0.550 121.732 121.223 -0.069 0.000 1.961 61 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 61 L C 2.451 179.309 176.870 -0.020 0.000 1.072 61 L CA 2.906 57.714 54.840 -0.053 0.000 0.749 61 L CB -1.721 40.312 42.059 -0.043 0.000 0.889 61 L HN 0.563 nan 8.230 nan 0.000 0.432 62 E N 0.203 120.397 120.200 -0.010 0.000 2.058 62 E HA -0.237 4.112 4.350 -0.000 0.000 0.194 62 E C 2.075 178.695 176.600 0.035 0.000 0.997 62 E CA 2.909 59.321 56.400 0.019 0.000 0.801 62 E CB -1.986 27.720 29.700 0.011 0.000 0.746 62 E HN 0.968 nan 8.360 nan 0.000 0.450 63 D N -1.006 119.398 120.400 0.007 0.000 2.144 63 D HA 0.250 4.890 4.640 -0.000 0.000 0.199 63 D C 1.884 178.236 176.300 0.085 0.000 0.984 63 D CA 2.998 57.022 54.000 0.041 0.000 0.834 63 D CB -0.492 40.296 40.800 -0.020 0.000 0.955 63 D HN 1.160 nan 8.370 nan 0.000 0.465 64 L N -0.026 121.167 121.223 -0.051 0.000 3.122 64 L HA 0.441 4.781 4.340 -0.000 0.000 0.274 64 L C 2.121 178.724 176.870 -0.445 0.000 1.222 64 L CA 0.835 55.477 54.840 -0.331 0.000 1.028 64 L CB -0.976 40.950 42.059 -0.223 0.000 1.386 64 L HN 0.565 nan 8.230 nan 0.000 0.578 65 Q N -0.705 118.979 119.800 -0.193 0.000 2.364 65 Q HA -0.256 4.084 4.340 -0.000 0.000 0.209 65 Q C 1.707 177.631 176.000 -0.127 0.000 0.977 65 Q CA 1.992 57.718 55.803 -0.129 0.000 0.885 65 Q CB -0.864 27.878 28.738 0.005 0.000 0.941 65 Q HN 0.982 nan 8.270 nan 0.000 0.464 66 H N -0.757 118.304 119.070 -0.016 0.000 2.524 66 H HA 0.143 4.699 4.556 -0.000 0.000 0.282 66 H C -0.130 175.176 175.328 -0.037 0.000 1.016 66 H CA 1.009 57.056 56.048 -0.002 0.000 1.270 66 H CB 0.182 29.947 29.762 0.006 0.000 1.394 66 H HN 0.217 nan 8.280 nan 0.000 0.568 67 D N 0.815 120.874 120.400 -0.568 0.000 2.468 67 D HA 0.122 4.762 4.640 -0.000 0.000 0.272 67 D C -1.749 174.286 176.300 -0.442 0.000 1.221 67 D CA -2.560 51.210 54.000 -0.383 0.000 0.860 67 D CB 0.965 41.592 40.800 -0.289 0.000 1.190 67 D HN 0.081 nan 8.370 nan 0.000 0.509 68 P HA -0.180 nan 4.420 nan 0.000 0.215 68 P C 1.560 178.503 177.300 -0.595 0.000 1.153 68 P CA 0.619 63.260 63.100 -0.764 0.000 0.853 68 P CB 0.513 31.210 31.700 -1.671 0.000 0.788 69 V N 0.624 120.188 119.914 -0.582 0.000 2.231 69 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 69 V C 2.767 178.746 176.094 -0.192 0.000 1.054 69 V CA 2.921 65.036 62.300 -0.308 0.000 1.015 69 V CB -2.136 29.573 31.823 -0.191 0.000 0.638 69 V HN 0.187 nan 8.190 nan 0.000 0.444 70 T N 0.313 114.764 114.554 -0.171 0.000 2.652 70 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 70 T C 1.859 176.511 174.700 -0.079 0.000 1.039 70 T CA 2.050 64.088 62.100 -0.105 0.000 1.153 70 T CB -0.436 68.381 68.868 -0.086 0.000 0.863 70 T HN 0.312 nan 8.240 nan 0.000 0.428 71 L N 1.288 122.442 121.223 -0.114 0.000 1.951 71 L HA -0.139 4.201 4.340 -0.000 0.000 0.222 71 L C 2.246 179.135 176.870 0.032 0.000 1.078 71 L CA 1.857 56.671 54.840 -0.045 0.000 0.778 71 L CB -1.083 40.893 42.059 -0.138 0.000 0.893 71 L HN 0.296 nan 8.230 nan 0.000 0.436 72 L N -0.916 120.295 121.223 -0.020 0.000 1.989 72 L HA -0.268 4.072 4.340 -0.000 0.000 0.211 72 L C 2.811 179.736 176.870 0.090 0.000 1.071 72 L CA 1.961 56.852 54.840 0.086 0.000 0.749 72 L CB -0.727 41.353 42.059 0.035 0.000 0.890 72 L HN 0.364 nan 8.230 nan 0.000 0.431 73 R N -0.359 120.112 120.500 -0.049 0.000 2.096 73 R HA -0.215 4.125 4.340 -0.000 0.000 0.240 73 R C 2.500 178.771 176.300 -0.049 0.000 1.139 73 R CA 1.588 57.640 56.100 -0.079 0.000 0.952 73 R CB -0.059 30.183 30.300 -0.097 0.000 0.854 73 R HN 0.347 nan 8.270 nan 0.000 0.436 74 Q N -0.137 119.606 119.800 -0.094 0.000 2.084 74 Q HA -0.102 4.237 4.340 -0.000 0.000 0.202 74 Q C 2.080 177.742 176.000 -0.563 0.000 0.978 74 Q CA 1.745 57.388 55.803 -0.268 0.000 0.844 74 Q CB -0.477 28.148 28.738 -0.188 0.000 0.898 74 Q HN 0.450 nan 8.270 nan 0.000 0.426 75 A N 0.306 122.879 122.820 -0.412 0.000 1.865 75 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 75 A C 1.984 179.473 177.584 -0.158 0.000 1.191 75 A CA 1.500 53.314 52.037 -0.372 0.000 0.623 75 A CB -1.009 18.042 19.000 0.086 0.000 0.826 75 A HN 0.289 nan 8.150 nan 0.000 0.444 76 F N 0.275 120.132 119.950 -0.155 0.000 2.120 76 F HA -0.203 4.324 4.527 0.000 0.000 0.300 76 F C 2.213 177.951 175.800 -0.104 0.000 1.095 76 F CA 1.598 59.547 58.000 -0.084 0.000 1.249 76 F CB -0.509 38.464 39.000 -0.046 0.000 0.995 76 F HN 0.113 nan 8.300 nan 0.000 0.480 77 L N -0.936 120.306 121.223 0.032 0.000 2.083 77 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 77 L C 2.714 179.551 176.870 -0.055 0.000 1.083 77 L CA 1.127 55.952 54.840 -0.025 0.000 0.752 77 L CB -1.350 40.664 42.059 -0.075 0.000 0.899 77 L HN 0.141 nan 8.230 nan 0.000 0.433 78 A N 0.393 123.111 122.820 -0.170 0.000 1.948 78 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 78 A C 2.537 180.165 177.584 0.073 0.000 1.177 78 A CA 2.019 54.002 52.037 -0.090 0.000 0.636 78 A CB -0.567 18.283 19.000 -0.250 0.000 0.815 78 A HN 0.432 nan 8.150 nan 0.000 0.449 79 A N -0.221 122.593 122.820 -0.011 0.000 1.854 79 A HA -0.163 4.157 4.320 -0.000 0.000 0.214 79 A C 2.027 179.560 177.584 -0.085 0.000 1.192 79 A CA 1.501 53.495 52.037 -0.071 0.000 0.611 79 A CB -0.829 18.100 19.000 -0.118 0.000 0.832 79 A HN 0.701 nan 8.150 nan 0.000 0.442 80 N N -1.299 117.386 118.700 -0.025 0.000 2.094 80 N HA -0.319 4.421 4.740 -0.000 0.000 0.191 80 N C 1.809 177.321 175.510 0.003 0.000 1.023 80 N CA 1.895 54.944 53.050 -0.003 0.000 0.857 80 N CB -0.235 38.274 38.487 0.036 0.000 1.013 80 N HN 0.720 nan 8.380 nan 0.000 0.426 81 H N 0.277 119.308 119.070 -0.064 0.000 2.326 81 H HA 0.053 4.609 4.556 -0.000 0.000 0.301 81 H C 2.025 177.304 175.328 -0.082 0.000 1.081 81 H CA 2.031 58.048 56.048 -0.052 0.000 1.334 81 H CB -0.477 29.266 29.762 -0.030 0.000 1.385 81 H HN 0.331 nan 8.280 nan 0.000 0.504 82 A N 0.969 123.696 122.820 -0.154 0.000 1.873 82 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 82 A C 2.575 179.976 177.584 -0.306 0.000 1.193 82 A CA 2.098 53.929 52.037 -0.342 0.000 0.629 82 A CB -1.024 17.431 19.000 -0.908 0.000 0.826 82 A HN 0.544 nan 8.150 nan 0.000 0.447 83 I N -0.748 119.675 120.570 -0.245 0.000 2.142 83 I HA -0.201 3.969 4.170 -0.000 0.000 0.240 83 I C 2.319 178.352 176.117 -0.141 0.000 1.078 83 I CA 1.202 62.401 61.300 -0.168 0.000 1.343 83 I CB -0.599 37.329 38.000 -0.119 0.000 1.046 83 I HN 0.141 nan 8.210 nan 0.000 0.405 84 V N 0.957 120.789 119.914 -0.137 0.000 2.453 84 V HA -0.287 3.833 4.120 -0.000 0.000 0.252 84 V C 2.654 178.658 176.094 -0.151 0.000 1.068 84 V CA 2.098 64.329 62.300 -0.115 0.000 1.070 84 V CB -0.624 31.149 31.823 -0.084 0.000 0.664 84 V HN 0.402 nan 8.190 nan 0.000 0.461 85 E N -1.492 118.562 120.200 -0.243 0.000 2.106 85 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 85 E C 2.244 178.764 176.600 -0.134 0.000 0.984 85 E CA 0.950 57.216 56.400 -0.224 0.000 0.806 85 E CB -0.260 29.246 29.700 -0.323 0.000 0.750 85 E HN 0.681 nan 8.360 nan 0.000 0.458 86 Q N 0.107 119.831 119.800 -0.125 0.000 2.172 86 Q HA -0.045 4.295 4.340 -0.000 0.000 0.200 86 Q C 2.241 178.202 176.000 -0.065 0.000 0.964 86 Q CA 1.220 56.972 55.803 -0.085 0.000 0.855 86 Q CB -0.295 28.394 28.738 -0.083 0.000 0.918 86 Q HN 0.583 nan 8.270 nan 0.000 0.444 87 Q N 0.251 120.012 119.800 -0.066 0.000 2.050 87 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 87 Q C 2.042 178.017 176.000 -0.042 0.000 0.980 87 Q CA 1.110 56.886 55.803 -0.046 0.000 0.840 87 Q CB -0.211 28.504 28.738 -0.039 0.000 0.898 87 Q HN 0.277 nan 8.270 nan 0.000 0.424 88 R N 0.377 120.847 120.500 -0.049 0.000 2.193 88 R HA -0.130 4.210 4.340 -0.000 0.000 0.229 88 R C 1.987 178.265 176.300 -0.037 0.000 1.110 88 R CA 1.147 57.223 56.100 -0.040 0.000 0.988 88 R CB 0.033 30.307 30.300 -0.044 0.000 0.871 88 R HN 0.397 nan 8.270 nan 0.000 0.458 89 Q N -0.027 119.748 119.800 -0.042 0.000 2.010 89 Q HA 0.041 4.381 4.340 -0.000 0.000 0.215 89 Q C 0.400 176.378 176.000 -0.037 0.000 0.984 89 Q CA -0.385 55.396 55.803 -0.036 0.000 0.853 89 Q CB -0.180 28.536 28.738 -0.037 0.000 0.922 89 Q HN 0.069 nan 8.270 nan 0.000 0.478 90 N N 1.275 119.951 118.700 -0.039 0.000 2.418 90 N HA -0.042 4.698 4.740 -0.000 0.000 0.277 90 N C 0.388 175.868 175.510 -0.050 0.000 1.317 90 N CA 0.549 53.572 53.050 -0.044 0.000 0.922 90 N CB 0.840 39.303 38.487 -0.040 0.000 1.194 90 N HN 0.468 nan 8.380 nan 0.000 0.485 91 S N 2.862 118.528 115.700 -0.057 0.000 2.481 91 S HA -0.003 4.467 4.470 -0.000 0.000 0.231 91 S C 1.781 176.333 174.600 -0.080 0.000 0.996 91 S CA 1.029 59.195 58.200 -0.058 0.000 0.942 91 S CB 0.026 nan 63.200 nan 0.000 0.768 91 S HN 0.675 nan 8.310 nan 0.000 0.520 92 A N 0.744 123.488 122.820 -0.127 0.000 2.119 92 A HA 0.142 4.462 4.320 -0.000 0.000 0.216 92 A C 1.907 179.443 177.584 -0.081 0.000 1.152 92 A CA 0.528 52.429 52.037 -0.227 0.000 0.708 92 A CB 0.005 18.739 19.000 -0.443 0.000 0.805 92 A HN 0.478 nan 8.150 nan 0.000 0.460 93 R N -0.929 119.550 120.500 -0.035 0.000 2.613 93 R HA 0.356 4.696 4.340 -0.000 0.000 0.361 93 R C 1.491 177.789 176.300 -0.002 0.000 1.072 93 R CA 0.437 56.542 56.100 0.008 0.000 1.089 93 R CB 0.218 30.521 30.300 0.004 0.000 1.343 93 R HN 0.371 nan 8.270 nan 0.000 0.571 94 A N 1.871 124.686 122.820 -0.009 0.000 2.024 94 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 94 A C 1.342 178.928 177.584 0.004 0.000 1.164 94 A CA 1.746 53.778 52.037 -0.008 0.000 0.643 94 A CB -0.160 18.835 19.000 -0.009 0.000 0.806 94 A HN 0.379 nan 8.150 nan 0.000 0.451 95 D N -0.203 120.207 120.400 0.017 0.000 2.370 95 D HA 0.134 4.774 4.640 -0.000 0.000 0.230 95 D C 0.694 177.007 176.300 0.022 0.000 1.143 95 D CA -0.284 53.730 54.000 0.024 0.000 0.834 95 D CB -1.035 39.784 40.800 0.032 0.000 0.944 95 D HN 0.650 nan 8.370 nan 0.000 0.504 96 M N -1.049 118.559 119.600 0.013 0.000 2.240 96 M HA 0.602 5.082 4.480 -0.000 0.000 0.333 96 M C 0.288 176.591 176.300 0.005 0.000 1.110 96 M CA -0.087 55.218 55.300 0.009 0.000 1.173 96 M CB 1.296 33.895 32.600 -0.001 0.000 1.458 96 M HN -0.051 nan 8.290 nan 0.000 0.458 97 G N -0.033 108.771 108.800 0.007 0.000 2.559 97 G HA2 0.621 4.581 3.960 -0.000 0.000 0.291 97 G HA3 0.621 4.581 3.960 -0.000 0.000 0.291 97 G C -1.818 173.089 174.900 0.012 0.000 1.424 97 G CA -0.462 44.644 45.100 0.010 0.000 0.786 97 G HN 0.895 nan 8.290 nan 0.000 0.485 98 T N -1.163 113.401 114.554 0.017 0.000 2.802 98 T HA 0.723 5.073 4.350 -0.000 0.000 0.311 98 T C -0.142 174.583 174.700 0.041 0.000 1.405 98 T CA 0.383 62.497 62.100 0.023 0.000 1.016 98 T CB 1.538 70.409 68.868 0.005 0.000 1.352 98 T HN 1.423 nan 8.240 nan 0.000 0.498 99 T N -0.021 114.566 114.554 0.055 0.000 2.938 99 T HA 0.937 5.287 4.350 -0.000 0.000 0.285 99 T C -0.517 174.233 174.700 0.084 0.000 1.028 99 T CA -0.349 61.801 62.100 0.084 0.000 1.005 99 T CB 1.560 70.483 68.868 0.090 0.000 1.157 99 T HN 1.239 nan 8.240 nan 0.000 0.550 100 A N 0.404 123.307 122.820 0.139 0.000 2.577 100 A HA 0.652 4.972 4.320 -0.000 0.000 0.297 100 A C -1.158 176.594 177.584 0.279 0.000 1.060 100 A CA -0.765 51.348 52.037 0.126 0.000 0.697 100 A CB 1.274 20.221 19.000 -0.088 0.000 1.281 100 A HN 1.588 nan 8.150 nan 0.000 0.402 101 V N -0.127 119.939 119.914 0.253 0.000 2.709 101 V HA 0.895 5.015 4.120 -0.000 0.000 0.308 101 V C -0.458 175.819 176.094 0.305 0.000 1.062 101 V CA -0.830 61.651 62.300 0.302 0.000 0.901 101 V CB 1.284 33.216 31.823 0.181 0.000 1.003 101 V HN 0.981 nan 8.190 nan 0.000 0.425 102 V N 4.371 124.507 119.914 0.370 0.000 2.971 102 V HA 0.605 4.724 4.120 -0.000 0.000 0.309 102 V C -0.980 175.324 176.094 0.350 0.000 1.130 102 V CA -0.504 62.022 62.300 0.376 0.000 0.964 102 V CB 2.467 34.545 31.823 0.425 0.000 1.029 102 V HN 0.751 nan 8.190 nan 0.000 0.427 103 I N 4.030 124.828 120.570 0.381 0.000 2.465 103 I HA 0.493 4.663 4.170 -0.000 0.000 0.291 103 I C -1.100 175.287 176.117 0.451 0.000 1.014 103 I CA -0.565 60.943 61.300 0.345 0.000 1.093 103 I CB 1.812 39.951 38.000 0.232 0.000 1.267 103 I HN 0.428 nan 8.210 nan 0.000 0.431 104 L N 7.608 129.091 121.223 0.433 0.000 2.342 104 L HA 0.643 4.983 4.340 -0.000 0.000 0.276 104 L C -0.347 176.801 176.870 0.463 0.000 0.997 104 L CA -0.460 54.653 54.840 0.455 0.000 0.838 104 L CB 1.158 43.449 42.059 0.386 0.000 1.224 104 L HN 0.469 nan 8.230 nan 0.000 0.416 105 L N 2.708 124.164 121.223 0.389 0.000 2.371 105 L HA 0.546 4.886 4.340 -0.000 0.000 0.272 105 L C 0.445 177.496 176.870 0.303 0.000 1.124 105 L CA -0.535 54.486 54.840 0.303 0.000 0.816 105 L CB 0.160 nan 42.059 nan 0.000 1.129 105 L HN 0.670 nan 8.230 nan 0.000 0.448 106 D N 1.729 122.290 120.400 0.268 0.000 2.357 106 D HA 0.380 5.020 4.640 -0.000 0.000 0.242 106 D C 1.602 178.013 176.300 0.184 0.000 1.153 106 D CA 0.787 54.939 54.000 0.253 0.000 0.918 106 D CB 1.269 42.204 40.800 0.225 0.000 1.181 106 D HN 0.812 nan 8.370 nan 0.000 0.435 107 E N 1.598 121.896 120.200 0.162 0.000 2.086 107 E HA -0.237 4.112 4.350 -0.000 0.000 0.200 107 E C 1.622 178.290 176.600 0.114 0.000 1.012 107 E CA 2.440 58.920 56.400 0.133 0.000 0.812 107 E CB -0.922 nan 29.700 nan 0.000 0.743 107 E HN 0.530 nan 8.360 nan 0.000 0.453 108 K N 0.587 121.049 120.400 0.103 0.000 2.911 108 K HA 0.506 4.826 4.320 -0.000 0.000 0.239 108 K C 1.658 178.303 176.600 0.075 0.000 1.090 108 K CA 0.647 56.982 56.287 0.080 0.000 1.225 108 K CB -1.433 nan 32.500 nan 0.000 1.087 108 K HN 1.270 nan 8.250 nan 0.000 0.464 109 G N -0.299 108.555 108.800 0.091 0.000 2.465 109 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.324 109 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.324 109 G C 0.880 175.810 174.900 0.049 0.000 0.847 109 G CA 1.306 46.455 45.100 0.082 0.000 0.858 109 G HN 0.842 nan 8.290 nan 0.000 0.505 110 D N -1.520 118.903 120.400 0.039 0.000 2.379 110 D HA 0.550 5.190 4.640 -0.000 0.000 0.218 110 D C 1.425 177.711 176.300 -0.024 0.000 1.006 110 D CA 1.667 55.672 54.000 0.009 0.000 0.893 110 D CB -0.167 nan 40.800 nan 0.000 1.019 110 D HN 1.046 nan 8.370 nan 0.000 0.503 111 R N -0.431 120.051 120.500 -0.029 0.000 2.604 111 R HA 0.884 5.223 4.340 -0.000 0.000 0.287 111 R C -0.429 175.785 176.300 -0.143 0.000 0.970 111 R CA -0.136 55.885 56.100 -0.132 0.000 0.946 111 R CB 1.121 31.318 30.300 -0.173 0.000 1.127 111 R HN 1.017 nan 8.270 nan 0.000 0.473 112 A N 1.437 124.105 122.820 -0.254 0.000 2.332 112 A HA 0.651 4.971 4.320 -0.000 0.000 0.300 112 A C -1.546 175.875 177.584 -0.272 0.000 1.153 112 A CA -0.741 51.205 52.037 -0.152 0.000 0.764 112 A CB 0.544 19.504 19.000 -0.067 0.000 1.174 112 A HN 0.753 nan 8.150 nan 0.000 0.467 113 W N 1.571 122.918 121.300 0.078 0.000 2.322 113 W HA 0.504 5.163 4.660 -0.000 0.000 0.307 113 W C -0.302 176.269 176.519 0.087 0.000 1.220 113 W CA -0.277 57.112 57.345 0.075 0.000 1.210 113 W CB 1.461 30.972 29.460 0.085 0.000 1.223 113 W HN 0.616 nan 8.180 nan 0.000 0.511 114 C N 4.049 123.506 119.300 0.262 0.000 2.293 114 C HA 0.834 5.294 4.460 -0.000 0.000 0.323 114 C C 0.416 175.527 174.990 0.202 0.000 1.240 114 C CA -0.704 58.425 59.018 0.184 0.000 1.497 114 C CB -0.841 26.932 27.740 0.054 0.000 2.171 114 C HN 0.686 nan 8.230 nan 0.000 0.465 115 A N 4.045 127.006 122.820 0.235 0.000 2.355 115 A HA 0.989 5.309 4.320 -0.000 0.000 0.324 115 A C -0.595 177.171 177.584 0.303 0.000 1.117 115 A CA -0.181 51.937 52.037 0.135 0.000 0.785 115 A CB 0.993 20.014 19.000 0.034 0.000 1.254 115 A HN 1.105 nan 8.150 nan 0.000 0.453 116 H N -1.120 117.914 119.070 -0.059 0.000 3.043 116 H HA 0.561 5.117 4.556 -0.000 0.000 0.317 116 H C -2.664 172.753 175.328 0.148 0.000 1.321 116 H CA -0.864 55.276 56.048 0.153 0.000 1.243 116 H CB 0.607 30.397 29.762 0.046 0.000 1.924 116 H HN 0.687 nan 8.280 nan 0.000 0.527 117 V N 2.255 122.247 119.914 0.131 0.000 2.532 117 V HA 0.653 4.773 4.120 -0.000 0.000 0.294 117 V C 0.581 176.760 176.094 0.142 0.000 1.036 117 V CA 0.391 62.783 62.300 0.154 0.000 0.876 117 V CB 0.739 32.731 31.823 0.283 0.000 1.012 117 V HN 1.471 nan 8.190 nan 0.000 0.432 118 G N 4.469 113.325 108.800 0.094 0.000 2.306 118 G HA2 0.056 4.016 3.960 -0.000 0.000 0.262 118 G HA3 0.056 4.016 3.960 -0.000 0.000 0.262 118 G C -0.502 174.397 174.900 -0.002 0.000 1.263 118 G CA 0.090 45.229 45.100 0.064 0.000 1.088 118 G HN 0.830 nan 8.290 nan 0.000 0.489 119 D N -0.390 120.036 120.400 0.043 0.000 2.501 119 D HA 0.344 4.984 4.640 -0.000 0.000 0.226 119 D C 0.468 176.797 176.300 0.049 0.000 1.198 119 D CA 0.323 54.344 54.000 0.036 0.000 0.830 119 D CB 0.294 41.126 40.800 0.052 0.000 1.014 119 D HN 0.375 nan 8.370 nan 0.000 0.496 120 S N 0.286 116.027 115.700 0.069 0.000 2.525 120 S HA 0.483 4.953 4.470 -0.000 0.000 0.278 120 S C 0.265 174.880 174.600 0.024 0.000 1.234 120 S CA -0.687 57.554 58.200 0.069 0.000 1.058 120 S CB 1.722 64.980 63.200 0.097 0.000 0.983 120 S HN 0.163 nan 8.310 nan 0.000 0.495 121 R N 1.515 122.006 120.500 -0.016 0.000 2.782 121 R HA 0.664 5.004 4.340 -0.000 0.000 0.258 121 R C -0.672 175.552 176.300 -0.127 0.000 1.055 121 R CA -0.734 55.272 56.100 -0.157 0.000 1.065 121 R CB 1.000 31.123 30.300 -0.294 0.000 1.172 121 R HN 0.500 nan 8.270 nan 0.000 0.510 122 I N 1.545 121.956 120.570 -0.264 0.000 2.499 122 I HA 0.324 4.493 4.170 -0.000 0.000 0.288 122 I C -1.302 174.682 176.117 -0.223 0.000 1.048 122 I CA -0.633 60.584 61.300 -0.139 0.000 1.062 122 I CB 1.496 39.429 38.000 -0.111 0.000 1.238 122 I HN 0.454 nan 8.210 nan 0.000 0.426 123 Y N 3.952 124.235 120.300 -0.029 0.000 2.549 123 Y HA 0.788 5.337 4.550 -0.000 0.000 0.339 123 Y C 0.500 176.406 175.900 0.009 0.000 1.053 123 Y CA -0.705 57.391 58.100 -0.007 0.000 1.105 123 Y CB 1.692 40.161 38.460 0.015 0.000 1.258 123 Y HN 0.541 nan 8.280 nan 0.000 0.478 124 R N 1.092 121.726 120.500 0.223 0.000 2.451 124 R HA 0.466 4.806 4.340 -0.000 0.000 0.307 124 R C -2.053 174.363 176.300 0.193 0.000 0.965 124 R CA -0.875 55.314 56.100 0.147 0.000 0.865 124 R CB 0.376 30.709 30.300 0.055 0.000 1.174 124 R HN 0.835 nan 8.270 nan 0.000 0.455 125 W N 2.996 124.298 121.300 0.003 0.000 2.478 125 W HA 0.718 5.378 4.660 0.001 0.000 0.318 125 W C 0.156 176.662 176.519 -0.023 0.000 1.062 125 W CA -0.959 56.377 57.345 -0.016 0.000 1.210 125 W CB 1.387 30.827 29.460 -0.034 0.000 1.325 125 W HN 0.698 nan 8.180 nan 0.000 0.496 126 R N 4.867 124.992 120.500 -0.625 0.000 2.508 126 R HA 0.375 4.715 4.340 -0.000 0.000 0.283 126 R C -0.200 175.610 176.300 -0.816 0.000 1.120 126 R CA 0.066 55.812 56.100 -0.590 0.000 0.958 126 R CB 1.054 31.195 30.300 -0.266 0.000 1.215 126 R HN 0.614 nan 8.270 nan 0.000 0.427 127 K N 3.201 123.081 120.400 -0.866 0.000 4.418 127 K HA -0.179 4.141 4.320 -0.000 0.000 0.285 127 K C -0.231 175.983 176.600 -0.643 0.000 0.874 127 K CA 1.643 57.562 56.287 -0.614 0.000 0.844 127 K CB -2.219 30.091 32.500 -0.317 0.000 1.691 127 K HN 0.945 nan 8.250 nan 0.000 0.433 128 D N -2.174 117.684 120.400 -0.905 0.000 2.735 128 D HA -0.103 4.537 4.640 -0.000 0.000 0.235 128 D C 0.280 176.393 176.300 -0.312 0.000 1.175 128 D CA 1.901 55.706 54.000 -0.325 0.000 0.683 128 D CB -1.655 39.123 40.800 -0.037 0.000 1.008 128 D HN 2.072 nan 8.370 nan 0.000 0.416 129 Q N -1.739 117.715 119.800 -0.577 0.000 2.418 129 Q HA 0.656 4.995 4.340 -0.000 0.000 0.240 129 Q C -0.632 175.262 176.000 -0.176 0.000 0.859 129 Q CA -0.108 55.536 55.803 -0.265 0.000 0.916 129 Q CB 0.620 29.214 28.738 -0.240 0.000 1.448 129 Q HN 0.894 nan 8.270 nan 0.000 0.439 130 L N 0.153 121.412 121.223 0.060 0.000 2.289 130 L HA 1.064 5.404 4.340 -0.000 0.000 0.285 130 L C 0.303 177.254 176.870 0.136 0.000 1.049 130 L CA -0.108 54.830 54.840 0.163 0.000 0.804 130 L CB 0.496 nan 42.059 nan 0.000 1.195 130 L HN 1.739 nan 8.230 nan 0.000 0.428 131 Q N 1.752 121.662 119.800 0.184 0.000 2.337 131 Q HA 0.603 4.942 4.340 -0.000 0.000 0.270 131 Q C -0.367 175.770 176.000 0.228 0.000 1.043 131 Q CA -0.568 55.330 55.803 0.159 0.000 0.794 131 Q CB 1.349 30.121 28.738 0.055 0.000 1.281 131 Q HN 1.053 nan 8.270 nan 0.000 0.446 132 Q N 2.159 122.035 119.800 0.126 0.000 2.294 132 Q HA 0.307 4.647 4.340 -0.000 0.000 0.257 132 Q C -0.006 175.872 176.000 -0.204 0.000 0.955 132 Q CA -0.396 55.277 55.803 -0.218 0.000 0.936 132 Q CB 0.611 29.178 28.738 -0.284 0.000 1.188 132 Q HN 0.796 nan 8.270 nan 0.000 0.420 133 I N 2.102 122.518 120.570 -0.256 0.000 2.339 133 I HA -0.053 4.117 4.170 -0.000 0.000 0.245 133 I C 1.488 177.459 176.117 -0.244 0.000 1.096 133 I CA 0.840 62.026 61.300 -0.190 0.000 1.408 133 I CB -1.533 36.377 38.000 -0.149 0.000 1.092 133 I HN 0.618 nan 8.210 nan 0.000 0.423 134 T N -0.483 113.839 114.554 -0.387 0.000 2.899 134 T HA 0.445 4.795 4.350 -0.000 0.000 0.284 134 T C 0.158 174.650 174.700 -0.347 0.000 1.004 134 T CA -0.465 61.297 62.100 -0.563 0.000 1.043 134 T CB 1.673 69.853 68.868 -1.147 0.000 1.013 134 T HN 0.046 nan 8.240 nan 0.000 0.518 135 S N 2.060 117.659 115.700 -0.168 0.000 2.520 135 S HA 0.308 4.777 4.470 -0.000 0.000 0.324 135 S C -0.811 173.816 174.600 0.045 0.000 1.069 135 S CA -0.777 57.413 58.200 -0.017 0.000 1.121 135 S CB 0.374 63.608 63.200 0.055 0.000 0.971 135 S HN 0.768 nan 8.310 nan 0.000 0.463 136 D N 2.685 123.073 120.400 -0.020 0.000 2.752 136 D HA -0.106 4.534 4.640 -0.000 0.000 0.225 136 D C 0.207 176.526 176.300 0.032 0.000 1.104 136 D CA 1.058 55.045 54.000 -0.021 0.000 0.832 136 D CB 0.044 40.843 40.800 -0.002 0.000 1.161 136 D HN 0.589 nan 8.370 nan 0.000 0.505 137 H N 1.199 120.257 119.070 -0.020 0.000 2.923 137 H HA 0.306 4.862 4.556 -0.000 0.000 0.251 137 H C 0.128 175.327 175.328 -0.216 0.000 1.741 137 H CA -0.503 55.466 56.048 -0.133 0.000 1.387 137 H CB -0.058 29.602 29.762 -0.170 0.000 1.740 137 H HN 0.258 nan 8.280 nan 0.000 0.544 138 T N -2.575 111.914 114.554 -0.108 0.000 2.864 138 T HA 0.068 4.418 4.350 -0.000 0.000 0.299 138 T C 0.614 175.172 174.700 -0.236 0.000 1.166 138 T CA -1.058 60.901 62.100 -0.234 0.000 1.007 138 T CB 0.963 69.808 68.868 -0.037 0.000 1.219 138 T HN 0.450 nan 8.240 nan 0.000 0.506 139 W N 0.307 121.693 121.300 0.142 0.000 2.380 139 W HA 0.051 4.711 4.660 -0.000 0.000 0.317 139 W C 3.094 179.665 176.519 0.086 0.000 1.196 139 W CA 1.388 58.796 57.345 0.105 0.000 1.307 139 W CB -1.070 28.463 29.460 0.123 0.000 1.157 139 W HN 0.761 nan 8.180 nan 0.000 0.483 140 I N 0.954 121.729 120.570 0.342 0.000 2.286 140 I HA -0.112 4.058 4.170 -0.000 0.000 0.248 140 I C 2.280 178.468 176.117 0.118 0.000 1.115 140 I CA 2.704 64.131 61.300 0.212 0.000 1.392 140 I CB -1.767 36.382 38.000 0.249 0.000 1.065 140 I HN 0.150 nan 8.210 nan 0.000 0.418 141 A N -0.503 122.373 122.820 0.094 0.000 1.858 141 A HA -0.294 4.026 4.320 -0.000 0.000 0.216 141 A C 2.196 179.812 177.584 0.052 0.000 1.190 141 A CA 1.799 53.869 52.037 0.055 0.000 0.617 141 A CB -0.896 18.125 19.000 0.036 0.000 0.827 141 A HN 0.759 nan 8.150 nan 0.000 0.443 142 Q N -0.480 119.353 119.800 0.054 0.000 2.291 142 Q HA -0.022 4.317 4.340 -0.000 0.000 0.206 142 Q C 2.285 178.322 176.000 0.062 0.000 0.976 142 Q CA 0.831 56.666 55.803 0.052 0.000 0.875 142 Q CB -0.430 28.330 28.738 0.036 0.000 0.927 142 Q HN 0.696 nan 8.270 nan 0.000 0.450 143 A N 0.980 123.845 122.820 0.074 0.000 1.849 143 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 143 A C 1.343 178.944 177.584 0.029 0.000 1.202 143 A CA 1.091 53.158 52.037 0.049 0.000 0.629 143 A CB -0.864 18.154 19.000 0.029 0.000 0.834 143 A HN 0.204 nan 8.150 nan 0.000 0.447 144 V N 1.269 121.198 119.914 0.026 0.000 2.456 144 V HA 0.339 4.459 4.120 -0.000 0.000 0.247 144 V C 0.104 176.210 176.094 0.021 0.000 1.056 144 V CA 0.747 63.058 62.300 0.019 0.000 1.203 144 V CB -1.539 30.296 31.823 0.020 0.000 1.185 144 V HN 0.641 nan 8.190 nan 0.000 0.477 151 I N 2.487 123.047 120.570 -0.018 0.000 2.692 151 I HA 0.772 4.942 4.170 -0.000 0.000 0.293 151 I C -0.257 175.852 176.117 -0.013 0.000 1.200 151 I CA -0.816 60.465 61.300 -0.031 0.000 1.036 151 I CB 1.744 39.712 38.000 -0.053 0.000 1.258 151 I HN 0.625 nan 8.210 nan 0.000 0.421 152 E N 4.153 124.346 120.200 -0.012 0.000 2.410 152 E HA 0.316 4.666 4.350 -0.000 0.000 0.255 152 E C 0.846 177.451 176.600 0.008 0.000 1.194 152 E CA 0.509 56.909 56.400 0.000 0.000 0.955 152 E CB 0.753 30.454 29.700 0.002 0.000 0.988 152 E HN 1.613 nan 8.360 nan 0.000 0.461 153 Q N 0.685 120.493 119.800 0.013 0.000 2.591 153 Q HA 0.125 4.465 4.340 -0.000 0.000 0.219 153 Q C 1.091 177.106 176.000 0.026 0.000 0.981 153 Q CA 1.255 57.070 55.803 0.019 0.000 0.945 153 Q CB -0.739 28.010 28.738 0.018 0.000 0.985 153 Q HN 0.677 nan 8.270 nan 0.000 0.542 154 A N 0.426 123.262 122.820 0.027 0.000 3.016 154 A HA 0.607 4.927 4.320 -0.000 0.000 0.303 154 A C 0.772 178.390 177.584 0.056 0.000 1.507 154 A CA 0.104 52.164 52.037 0.038 0.000 1.196 154 A CB -0.490 18.531 19.000 0.035 0.000 1.169 154 A HN 0.738 nan 8.150 nan 0.000 0.544 155 R N 1.403 121.942 120.500 0.065 0.000 3.760 155 R HA 0.374 4.713 4.340 -0.000 0.000 0.310 155 R C 0.475 176.843 176.300 0.115 0.000 1.414 155 R CA 0.055 56.216 56.100 0.103 0.000 1.410 155 R CB -0.681 29.668 30.300 0.081 0.000 1.459 155 R HN 0.734 nan 8.270 nan 0.000 0.663 156 Q N -0.268 119.603 119.800 0.119 0.000 2.403 156 Q HA 0.037 4.377 4.340 -0.000 0.000 0.203 156 Q C 0.390 176.468 176.000 0.130 0.000 0.932 156 Q CA -0.015 55.846 55.803 0.098 0.000 0.945 156 Q CB -0.478 28.308 28.738 0.079 0.000 1.045 156 Q HN 0.838 nan 8.270 nan 0.000 0.511 157 H N -0.155 118.958 119.070 0.071 0.000 3.016 157 H HA -0.016 4.540 4.556 -0.000 0.000 0.345 157 H C -1.742 173.669 175.328 0.139 0.000 1.066 157 H CA -0.620 55.493 56.048 0.108 0.000 1.390 157 H CB 0.883 30.716 29.762 0.120 0.000 1.344 157 H HN 0.056 nan 8.280 nan 0.000 0.605 158 P HA -0.153 nan 4.420 nan 0.000 0.215 158 P C 0.334 177.516 177.300 -0.197 0.000 1.157 158 P CA 1.519 64.446 63.100 -0.289 0.000 0.868 158 P CB 0.038 31.606 31.700 -0.219 0.000 0.788 159 W N 0.054 121.102 121.300 -0.420 0.000 3.430 159 W HA 0.218 4.878 4.660 0.000 0.000 0.383 159 W C 2.013 178.657 176.519 0.209 0.000 1.129 159 W CA -0.133 57.249 57.345 0.063 0.000 1.805 159 W CB -1.086 28.514 29.460 0.233 0.000 0.966 159 W HN -0.045 nan 8.180 nan 0.000 0.797 160 R N -0.203 120.439 120.500 0.237 0.000 2.127 160 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 160 R C 1.626 177.886 176.300 -0.068 0.000 1.134 160 R CA 1.760 57.910 56.100 0.082 0.000 0.975 160 R CB -0.267 29.980 30.300 -0.088 0.000 0.865 160 R HN 0.286 nan 8.270 nan 0.000 0.447 161 H N -0.631 118.521 119.070 0.135 0.000 2.516 161 H HA 0.130 4.686 4.556 -0.000 0.000 0.284 161 H C 0.287 175.689 175.328 0.123 0.000 0.999 161 H CA 0.532 56.639 56.048 0.098 0.000 1.303 161 H CB 0.171 29.956 29.762 0.038 0.000 1.452 161 H HN -0.009 nan 8.280 nan 0.000 0.530 162 V N 3.686 123.784 119.914 0.306 0.000 2.621 162 V HA -0.154 3.966 4.120 -0.000 0.000 0.300 162 V C 0.595 176.824 176.094 0.224 0.000 1.031 162 V CA 0.110 62.611 62.300 0.335 0.000 1.210 162 V CB -0.753 31.446 31.823 0.627 0.000 0.864 162 V HN 0.042 nan 8.190 nan 0.000 0.477 163 L N 5.093 126.391 121.223 0.125 0.000 2.452 163 L HA 0.237 4.577 4.340 -0.000 0.000 0.267 163 L C 1.277 178.028 176.870 -0.198 0.000 1.188 163 L CA 1.233 56.061 54.840 -0.020 0.000 0.821 163 L CB 1.434 43.512 42.059 0.031 0.000 1.102 163 L HN 0.907 nan 8.230 nan 0.000 0.470 164 S N -0.238 115.180 115.700 -0.469 0.000 2.559 164 S HA 0.331 4.801 4.470 -0.000 0.000 0.226 164 S C 0.335 174.720 174.600 -0.360 0.000 1.000 164 S CA -0.393 57.303 58.200 -0.839 0.000 0.948 164 S CB 0.395 62.588 63.200 -1.678 0.000 0.870 164 S HN 0.607 nan 8.310 nan 0.000 0.497 165 Q N 0.596 120.293 119.800 -0.172 0.000 2.391 165 Q HA 0.574 4.914 4.340 -0.000 0.000 0.279 165 Q C -1.283 174.726 176.000 0.015 0.000 1.028 165 Q CA -0.411 55.340 55.803 -0.086 0.000 0.836 165 Q CB 1.949 30.581 28.738 -0.176 0.000 1.414 165 Q HN 0.635 nan 8.270 nan 0.000 0.397 166 C N 0.090 119.410 119.300 0.034 0.000 3.175 166 C HA 0.397 4.856 4.460 -0.000 0.000 0.399 166 C C -1.289 173.734 174.990 0.054 0.000 1.053 166 C CA -0.916 58.138 59.018 0.060 0.000 1.102 166 C CB 0.137 27.908 27.740 0.052 0.000 1.488 166 C HN 0.891 nan 8.230 nan 0.000 0.580 167 L N 3.819 125.078 121.223 0.061 0.000 2.455 167 L HA 0.500 4.840 4.340 -0.000 0.000 0.272 167 L C 1.447 178.324 176.870 0.013 0.000 1.174 167 L CA 1.738 56.602 54.840 0.038 0.000 0.869 167 L CB 0.733 42.801 42.059 0.015 0.000 1.130 167 L HN 1.529 nan 8.230 nan 0.000 0.474 168 G N 2.712 111.515 108.800 0.004 0.000 2.155 168 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.135 168 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.135 168 G C -0.158 174.745 174.900 0.005 0.000 1.023 168 G CA -0.787 44.308 45.100 -0.008 0.000 0.688 168 G HN 0.496 nan 8.290 nan 0.000 0.499 169 R N 0.380 120.889 120.500 0.015 0.000 2.532 169 R HA 0.321 4.661 4.340 -0.000 0.000 0.297 169 R C 1.043 177.355 176.300 0.020 0.000 0.984 169 R CA -0.220 55.893 56.100 0.023 0.000 0.884 169 R CB 1.234 31.555 30.300 0.035 0.000 1.182 169 R HN 0.579 nan 8.270 nan 0.000 0.442 170 E N 0.495 120.706 120.200 0.019 0.000 2.516 170 E HA -0.135 4.215 4.350 -0.000 0.000 0.199 170 E C -0.050 176.563 176.600 0.020 0.000 1.069 170 E CA 1.091 57.503 56.400 0.020 0.000 0.876 170 E CB 0.091 29.802 29.700 0.018 0.000 0.843 170 E HN 0.516 nan 8.360 nan 0.000 0.530 171 D N 0.650 121.064 120.400 0.022 0.000 2.369 171 D HA -0.025 4.615 4.640 -0.000 0.000 0.211 171 D C 0.661 176.967 176.300 0.010 0.000 1.077 171 D CA -0.562 53.451 54.000 0.020 0.000 0.842 171 D CB -0.218 40.602 40.800 0.032 0.000 0.947 171 D HN 0.091 nan 8.370 nan 0.000 0.509 172 L N 2.265 123.493 121.223 0.009 0.000 2.848 172 L HA -0.038 4.302 4.340 -0.000 0.000 0.286 172 L C 0.364 177.218 176.870 -0.026 0.000 1.150 172 L CA 0.512 55.349 54.840 -0.006 0.000 0.958 172 L CB -0.187 41.878 42.059 0.009 0.000 1.322 172 L HN 0.222 nan 8.230 nan 0.000 0.469 173 S N 3.736 119.404 115.700 -0.053 0.000 2.751 173 S HA 0.406 4.876 4.470 -0.000 0.000 0.247 173 S C 0.027 174.557 174.600 -0.117 0.000 1.103 173 S CA -0.461 57.699 58.200 -0.067 0.000 1.090 173 S CB -0.041 63.130 63.200 -0.048 0.000 0.928 173 S HN 0.780 nan 8.310 nan 0.000 0.502 174 Q N 0.949 120.658 119.800 -0.152 0.000 2.743 174 Q HA 0.312 4.652 4.340 -0.000 0.000 0.219 174 Q C -2.066 173.796 176.000 -0.231 0.000 0.779 174 Q CA -0.067 55.601 55.803 -0.225 0.000 1.089 174 Q CB 0.856 29.371 28.738 -0.372 0.000 1.603 174 Q HN 0.630 nan 8.270 nan 0.000 0.511 175 I N 3.105 123.560 120.570 -0.191 0.000 2.460 175 I HA 0.254 4.424 4.170 -0.000 0.000 0.277 175 I C -0.726 175.261 176.117 -0.218 0.000 1.057 175 I CA -0.750 60.391 61.300 -0.265 0.000 1.179 175 I CB 1.178 38.975 38.000 -0.338 0.000 1.329 175 I HN 0.472 nan 8.210 nan 0.000 0.478 176 D N 7.246 127.569 120.400 -0.128 0.000 2.349 176 D HA 0.287 4.927 4.640 -0.000 0.000 0.266 176 D C -0.129 176.206 176.300 0.058 0.000 1.293 176 D CA 0.630 54.651 54.000 0.035 0.000 0.926 176 D CB 0.627 41.573 40.800 0.244 0.000 1.090 176 D HN 0.320 nan 8.370 nan 0.000 0.502 177 I N 2.980 123.569 120.570 0.032 0.000 2.433 177 I HA 0.336 4.506 4.170 -0.000 0.000 0.292 177 I C -0.447 175.773 176.117 0.172 0.000 1.001 177 I CA -0.830 60.521 61.300 0.085 0.000 1.119 177 I CB 1.416 39.430 38.000 0.022 0.000 1.289 177 I HN 0.278 nan 8.210 nan 0.000 0.438 178 Q N 7.048 126.987 119.800 0.231 0.000 2.403 178 Q HA 0.515 4.855 4.340 -0.000 0.000 0.267 178 Q C -3.054 172.982 176.000 0.059 0.000 0.991 178 Q CA -1.595 54.313 55.803 0.175 0.000 0.906 178 Q CB 2.371 31.155 28.738 0.076 0.000 1.422 178 Q HN 0.215 nan 8.270 nan 0.000 0.400 179 P HA 0.501 nan 4.420 nan 0.000 0.281 179 P C -0.740 176.340 177.300 -0.367 0.000 1.249 179 P CA -0.501 62.204 63.100 -0.657 0.000 0.810 179 P CB 1.240 32.124 31.700 -1.360 0.000 1.008 180 I N -1.914 118.441 120.570 -0.359 0.000 2.802 180 I HA 0.518 4.688 4.170 -0.000 0.000 0.298 180 I C -0.981 175.010 176.117 -0.209 0.000 1.176 180 I CA -1.110 60.062 61.300 -0.214 0.000 1.025 180 I CB 2.626 40.544 38.000 -0.138 0.000 1.243 180 I HN 0.015 nan 8.210 nan 0.000 0.424 181 D N 4.497 124.809 120.400 -0.145 0.000 2.255 181 D HA 0.506 5.146 4.640 -0.000 0.000 0.249 181 D C -0.026 176.226 176.300 -0.081 0.000 1.078 181 D CA -0.158 53.773 54.000 -0.114 0.000 0.896 181 D CB 2.221 42.969 40.800 -0.087 0.000 1.194 181 D HN 0.618 nan 8.370 nan 0.000 0.429 182 L N 1.373 122.558 121.223 -0.063 0.000 2.280 182 L HA 0.441 4.781 4.340 -0.000 0.000 0.287 182 L C 0.355 177.209 176.870 -0.027 0.000 1.023 182 L CA -0.836 53.981 54.840 -0.039 0.000 0.819 182 L CB 0.495 nan 42.059 nan 0.000 1.212 182 L HN 0.325 nan 8.230 nan 0.000 0.420 183 E N 4.722 124.907 120.200 -0.026 0.000 2.055 183 E HA 0.419 4.769 4.350 -0.000 0.000 0.274 183 E C -2.494 174.099 176.600 -0.011 0.000 0.949 183 E CA -1.824 54.563 56.400 -0.022 0.000 0.775 183 E CB 0.931 30.611 29.700 -0.034 0.000 1.097 183 E HN 0.662 nan 8.360 nan 0.000 0.404 184 P HA -0.239 nan 4.420 nan 0.000 0.263 184 P C 0.802 178.110 177.300 0.012 0.000 1.145 184 P CA 1.570 64.675 63.100 0.008 0.000 0.755 184 P CB 0.387 32.092 31.700 0.008 0.000 0.746 185 G N 2.277 111.095 108.800 0.030 0.000 2.493 185 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.206 185 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.206 185 G C -0.181 174.778 174.900 0.099 0.000 1.109 185 G CA 0.087 45.218 45.100 0.052 0.000 0.689 185 G HN 0.724 nan 8.290 nan 0.000 0.516 186 D N 1.247 121.688 120.400 0.069 0.000 2.361 186 D HA 0.610 5.250 4.640 -0.000 0.000 0.239 186 D C 0.541 176.942 176.300 0.168 0.000 1.200 186 D CA 0.864 54.939 54.000 0.126 0.000 0.915 186 D CB 0.304 41.124 40.800 0.034 0.000 1.170 186 D HN 1.111 nan 8.370 nan 0.000 0.444 187 R N 0.259 120.924 120.500 0.275 0.000 2.832 187 R HA 0.720 5.060 4.340 -0.000 0.000 0.271 187 R C -0.638 175.717 176.300 0.093 0.000 0.996 187 R CA -0.929 55.257 56.100 0.143 0.000 0.977 187 R CB 0.757 nan 30.300 nan 0.000 1.168 187 R HN 0.584 nan 8.270 nan 0.000 0.482 188 L N 1.835 123.051 121.223 -0.011 0.000 2.346 188 L HA 0.667 5.007 4.340 -0.000 0.000 0.276 188 L C -1.185 175.648 176.870 -0.062 0.000 1.006 188 L CA -1.265 53.553 54.840 -0.036 0.000 0.817 188 L CB 1.905 43.897 42.059 -0.113 0.000 1.272 188 L HN 0.649 nan 8.230 nan 0.000 0.421 189 L N 3.978 125.204 121.223 0.005 0.000 2.362 189 L HA 0.657 4.997 4.340 -0.000 0.000 0.271 189 L C -1.499 175.398 176.870 0.046 0.000 1.002 189 L CA -0.402 54.445 54.840 0.013 0.000 0.818 189 L CB 1.862 43.958 42.059 0.060 0.000 1.298 189 L HN 0.325 nan 8.230 nan 0.000 0.420 190 L N 5.481 126.714 121.223 0.016 0.000 2.406 190 L HA 0.651 4.991 4.340 -0.000 0.000 0.270 190 L C -0.445 176.453 176.870 0.046 0.000 0.982 190 L CA -0.168 54.699 54.840 0.045 0.000 0.843 190 L CB 1.263 43.352 42.059 0.051 0.000 1.225 190 L HN 0.902 nan 8.230 nan 0.000 0.412 191 C N 0.091 119.441 119.300 0.083 0.000 3.213 191 C HA 1.014 5.474 4.460 -0.000 0.000 0.319 191 C C 0.246 175.289 174.990 0.087 0.000 1.386 191 C CA -0.771 58.293 59.018 0.077 0.000 1.494 191 C CB 1.632 29.427 27.740 0.092 0.000 1.905 191 C HN 0.800 nan 8.230 nan 0.000 0.456 192 S N -0.205 115.543 115.700 0.081 0.000 2.621 192 S HA 0.469 4.939 4.470 -0.000 0.000 0.302 192 S C 0.645 175.294 174.600 0.081 0.000 1.093 192 S CA 0.296 58.545 58.200 0.082 0.000 1.017 192 S CB 1.450 64.698 63.200 0.081 0.000 1.077 192 S HN 0.966 nan 8.310 nan 0.000 0.517 193 D N 1.503 121.953 120.400 0.083 0.000 2.276 193 D HA -0.175 4.465 4.640 -0.000 0.000 0.200 193 D C 1.764 178.112 176.300 0.080 0.000 1.004 193 D CA 1.863 55.917 54.000 0.091 0.000 0.898 193 D CB -1.327 39.535 40.800 0.103 0.000 0.906 193 D HN 0.733 nan 8.370 nan 0.000 0.457 194 G N 0.449 109.287 108.800 0.063 0.000 2.469 194 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.219 194 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.219 194 G C 1.476 176.400 174.900 0.040 0.000 1.150 194 G CA 1.246 46.374 45.100 0.046 0.000 0.763 194 G HN 0.367 nan 8.290 nan 0.000 0.561 195 L N 1.228 122.477 121.223 0.043 0.000 1.982 195 L HA 0.012 4.352 4.340 -0.000 0.000 0.206 195 L C 3.272 180.169 176.870 0.044 0.000 1.078 195 L CA 2.942 57.800 54.840 0.029 0.000 0.749 195 L CB -1.303 40.772 42.059 0.027 0.000 0.894 195 L HN 0.353 nan 8.230 nan 0.000 0.436 196 T N -3.400 111.202 114.554 0.079 0.000 2.897 196 T HA -0.168 4.182 4.350 -0.000 0.000 0.271 196 T C 1.643 176.393 174.700 0.083 0.000 1.084 196 T CA 1.326 63.483 62.100 0.096 0.000 1.123 196 T CB -0.512 68.449 68.868 0.154 0.000 0.865 196 T HN 0.372 nan 8.240 nan 0.000 0.496 197 E N 0.674 120.923 120.200 0.082 0.000 2.358 197 E HA -0.002 4.347 4.350 -0.000 0.000 0.195 197 E C 2.060 178.700 176.600 0.067 0.000 1.010 197 E CA 0.620 57.073 56.400 0.088 0.000 0.856 197 E CB 0.089 29.853 29.700 0.107 0.000 0.795 197 E HN 0.704 nan 8.360 nan 0.000 0.504 198 E N -0.389 119.841 120.200 0.050 0.000 2.290 198 E HA 0.164 4.514 4.350 -0.000 0.000 0.199 198 E C 0.726 177.347 176.600 0.036 0.000 0.912 198 E CA 0.169 56.591 56.400 0.037 0.000 0.924 198 E CB 0.708 30.421 29.700 0.022 0.000 0.901 198 E HN 0.142 nan 8.360 nan 0.000 0.487 199 L N 1.997 123.241 121.223 0.035 0.000 2.329 199 L HA 0.355 4.695 4.340 -0.000 0.000 0.279 199 L C 0.484 177.372 176.870 0.029 0.000 1.014 199 L CA -0.835 54.027 54.840 0.037 0.000 0.814 199 L CB 1.629 43.711 42.059 0.037 0.000 1.257 199 L HN -0.075 nan 8.230 nan 0.000 0.424 200 T N -3.373 111.197 114.554 0.027 0.000 2.882 200 T HA 0.117 4.467 4.350 -0.000 0.000 0.287 200 T C 0.754 175.447 174.700 -0.012 0.000 1.014 200 T CA -0.747 61.365 62.100 0.020 0.000 1.049 200 T CB 1.235 70.116 68.868 0.021 0.000 1.001 200 T HN 0.555 nan 8.240 nan 0.000 0.525 201 D N 0.989 121.380 120.400 -0.014 0.000 2.228 201 D HA -0.150 4.490 4.640 -0.000 0.000 0.203 201 D C 1.353 177.623 176.300 -0.050 0.000 0.988 201 D CA 1.329 55.287 54.000 -0.070 0.000 0.864 201 D CB 0.045 40.852 40.800 0.010 0.000 0.928 201 D HN 0.640 nan 8.370 nan 0.000 0.469 202 D N 0.969 121.358 120.400 -0.018 0.000 2.077 202 D HA -0.113 4.527 4.640 -0.000 0.000 0.193 202 D C 2.482 178.755 176.300 -0.046 0.000 0.989 202 D CA 0.650 54.640 54.000 -0.018 0.000 0.831 202 D CB -0.525 40.268 40.800 -0.012 0.000 0.979 202 D HN 0.092 nan 8.370 nan 0.000 0.449 203 V N 1.832 121.723 119.914 -0.040 0.000 2.278 203 V HA -0.282 3.838 4.120 -0.000 0.000 0.251 203 V C 2.947 179.030 176.094 -0.018 0.000 1.062 203 V CA 1.385 63.657 62.300 -0.047 0.000 1.038 203 V CB -0.824 31.034 31.823 0.057 0.000 0.646 203 V HN 0.105 nan 8.190 nan 0.000 0.447 204 I N -0.397 120.167 120.570 -0.009 0.000 2.163 204 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 204 I C 2.788 178.843 176.117 -0.105 0.000 1.085 204 I CA 1.845 63.116 61.300 -0.047 0.000 1.347 204 I CB -1.445 36.432 38.000 -0.204 0.000 1.044 204 I HN 0.596 nan 8.210 nan 0.000 0.408 205 S N 0.056 115.701 115.700 -0.091 0.000 2.370 205 S HA -0.202 4.267 4.470 -0.000 0.000 0.226 205 S C 2.022 176.546 174.600 -0.126 0.000 1.033 205 S CA 1.880 60.067 58.200 -0.021 0.000 1.011 205 S CB -0.468 62.823 63.200 0.151 0.000 0.852 205 S HN 0.547 nan 8.310 nan 0.000 0.457 206 I N -0.009 120.469 120.570 -0.153 0.000 2.099 206 I HA -0.222 3.948 4.170 -0.000 0.000 0.239 206 I C 2.138 178.061 176.117 -0.323 0.000 1.066 206 I CA 1.843 62.988 61.300 -0.259 0.000 1.324 206 I CB -0.673 37.065 38.000 -0.437 0.000 1.037 206 I HN 0.350 nan 8.210 nan 0.000 0.401 207 Y N 0.734 120.929 120.300 -0.176 0.000 2.274 207 Y HA -0.202 4.348 4.550 -0.000 0.000 0.290 207 Y C 2.590 178.309 175.900 -0.301 0.000 1.145 207 Y CA 1.474 59.456 58.100 -0.197 0.000 1.203 207 Y CB -1.266 37.101 38.460 -0.155 0.000 0.984 207 Y HN 0.177 nan 8.280 nan 0.000 0.533 208 L N -0.450 120.597 121.223 -0.293 0.000 2.201 208 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 208 L C 2.453 178.789 176.870 -0.890 0.000 1.105 208 L CA 2.089 56.604 54.840 -0.542 0.000 0.775 208 L CB -1.800 39.876 42.059 -0.640 0.000 0.913 208 L HN 0.507 nan 8.230 nan 0.000 0.440 209 S N -0.693 114.455 115.700 -0.920 0.000 2.442 209 S HA -0.136 4.334 4.470 -0.000 0.000 0.236 209 S C 1.088 175.440 174.600 -0.414 0.000 1.007 209 S CA 0.630 58.304 58.200 -0.875 0.000 0.965 209 S CB -0.577 62.462 63.200 -0.268 0.000 0.773 209 S HN 0.796 nan 8.310 nan 0.000 0.504 210 E N 3.268 123.295 120.200 -0.287 0.000 2.694 210 E HA 0.074 4.424 4.350 -0.000 0.000 0.250 210 E C -1.584 174.927 176.600 -0.149 0.000 0.963 210 E CA -1.158 55.151 56.400 -0.152 0.000 0.949 210 E CB 0.530 30.171 29.700 -0.098 0.000 0.911 210 E HN 0.191 nan 8.360 nan 0.000 0.500 211 P HA -0.170 nan 4.420 nan 0.000 0.216 211 P C -0.180 177.088 177.300 -0.054 0.000 1.153 211 P CA 1.106 64.174 63.100 -0.054 0.000 0.858 211 P CB 0.124 31.810 31.700 -0.024 0.000 0.789 212 N N -0.072 118.596 118.700 -0.052 0.000 2.422 212 N HA 0.027 4.766 4.740 -0.000 0.000 0.264 212 N C 1.178 176.649 175.510 -0.065 0.000 1.063 212 N CA -0.077 52.945 53.050 -0.047 0.000 0.959 212 N CB 1.453 39.919 38.487 -0.034 0.000 1.087 212 N HN -0.215 nan 8.380 nan 0.000 0.483 213 V N 2.133 122.008 119.914 -0.064 0.000 2.407 213 V HA -0.198 3.921 4.120 -0.000 0.000 0.248 213 V C 2.545 178.594 176.094 -0.075 0.000 1.055 213 V CA 2.260 64.512 62.300 -0.080 0.000 1.049 213 V CB -1.661 30.119 31.823 -0.071 0.000 0.662 213 V HN 0.702 nan 8.190 nan 0.000 0.455 214 Q N 0.873 120.640 119.800 -0.054 0.000 2.230 214 Q HA -0.066 4.273 4.340 -0.000 0.000 0.202 214 Q C 2.349 178.316 176.000 -0.055 0.000 0.963 214 Q CA 2.710 58.484 55.803 -0.049 0.000 0.866 214 Q CB -1.014 27.706 28.738 -0.030 0.000 0.931 214 Q HN 0.895 nan 8.270 nan 0.000 0.452 215 K N 0.352 120.720 120.400 -0.054 0.000 2.076 215 K HA 0.450 4.770 4.320 -0.000 0.000 0.204 215 K C 2.615 179.174 176.600 -0.068 0.000 1.051 215 K CA 1.532 57.788 56.287 -0.052 0.000 0.949 215 K CB -1.067 31.409 32.500 -0.040 0.000 0.726 215 K HN 0.858 nan 8.250 nan 0.000 0.443 216 A N 1.292 124.063 122.820 -0.081 0.000 1.845 216 A HA 0.218 4.538 4.320 -0.000 0.000 0.215 216 A C 2.814 180.326 177.584 -0.119 0.000 1.195 216 A CA 2.394 54.373 52.037 -0.097 0.000 0.616 216 A CB -1.109 17.810 19.000 -0.135 0.000 0.832 216 A HN 0.963 nan 8.150 nan 0.000 0.443 217 A N -0.124 122.625 122.820 -0.118 0.000 1.903 217 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 217 A C 2.538 180.047 177.584 -0.126 0.000 1.191 217 A CA 2.871 54.832 52.037 -0.126 0.000 0.638 217 A CB -1.198 17.729 19.000 -0.121 0.000 0.823 217 A HN 1.214 nan 8.150 nan 0.000 0.451 218 A N -0.536 122.219 122.820 -0.108 0.000 1.898 218 A HA 0.197 4.517 4.320 -0.000 0.000 0.216 218 A C 2.540 180.028 177.584 -0.160 0.000 1.181 218 A CA 2.129 54.103 52.037 -0.106 0.000 0.620 218 A CB -1.090 17.864 19.000 -0.076 0.000 0.819 218 A HN 1.188 nan 8.150 nan 0.000 0.442 219 A N -0.152 122.556 122.820 -0.188 0.000 1.908 219 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 219 A C 2.188 179.439 177.584 -0.554 0.000 1.181 219 A CA 1.596 53.434 52.037 -0.332 0.000 0.627 219 A CB -0.642 18.228 19.000 -0.216 0.000 0.818 219 A HN 0.484 nan 8.150 nan 0.000 0.445 220 L N -0.749 120.249 121.223 -0.375 0.000 2.017 220 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 220 L C 2.548 179.270 176.870 -0.247 0.000 1.073 220 L CA 1.265 55.914 54.840 -0.318 0.000 0.745 220 L CB -0.550 41.404 42.059 -0.176 0.000 0.894 220 L HN 0.264 nan 8.230 nan 0.000 0.432 221 V N 0.205 120.010 119.914 -0.182 0.000 2.379 221 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 221 V C 2.658 178.672 176.094 -0.133 0.000 1.044 221 V CA 2.100 64.325 62.300 -0.124 0.000 1.036 221 V CB -1.113 30.660 31.823 -0.083 0.000 0.664 221 V HN 0.633 nan 8.190 nan 0.000 0.453 222 D N 0.109 120.408 120.400 -0.168 0.000 2.084 222 D HA -0.158 4.482 4.640 -0.000 0.000 0.194 222 D C 2.232 178.431 176.300 -0.169 0.000 0.990 222 D CA 1.916 55.827 54.000 -0.148 0.000 0.826 222 D CB -0.570 40.138 40.800 -0.154 0.000 0.971 222 D HN 0.536 nan 8.370 nan 0.000 0.453 223 A N 0.818 123.462 122.820 -0.294 0.000 1.859 223 A HA 0.156 4.476 4.320 -0.000 0.000 0.217 223 A C 2.866 180.377 177.584 -0.122 0.000 1.198 223 A CA 3.402 55.282 52.037 -0.261 0.000 0.629 223 A CB -1.181 17.499 19.000 -0.533 0.000 0.830 223 A HN 1.192 nan 8.150 nan 0.000 0.446 224 A N -0.409 122.337 122.820 -0.123 0.000 1.884 224 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 224 A C 2.120 179.681 177.584 -0.039 0.000 1.197 224 A CA 2.411 54.412 52.037 -0.060 0.000 0.637 224 A CB -0.636 18.330 19.000 -0.057 0.000 0.827 224 A HN 0.579 nan 8.150 nan 0.000 0.450 225 K N -1.159 119.212 120.400 -0.049 0.000 2.097 225 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 225 K C 2.033 178.618 176.600 -0.025 0.000 1.049 225 K CA 1.717 57.985 56.287 -0.032 0.000 0.933 225 K CB -0.326 32.152 32.500 -0.035 0.000 0.717 225 K HN 0.556 nan 8.250 nan 0.000 0.442 226 T N -0.422 114.113 114.554 -0.032 0.000 2.867 226 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 226 T C 2.041 176.738 174.700 -0.005 0.000 1.057 226 T CA 1.718 63.807 62.100 -0.018 0.000 1.136 226 T CB -0.502 68.355 68.868 -0.019 0.000 0.874 226 T HN 0.601 nan 8.240 nan 0.000 0.466 227 H N 0.375 119.444 119.070 -0.002 0.000 2.547 227 H HA 0.524 5.080 4.556 -0.000 0.000 0.272 227 H C 1.233 176.566 175.328 0.008 0.000 0.989 227 H CA 0.655 56.709 56.048 0.010 0.000 1.214 227 H CB -0.244 29.529 29.762 0.017 0.000 1.389 227 H HN 0.694 nan 8.280 nan 0.000 0.577 228 G N -3.204 105.597 108.800 0.001 0.000 2.339 228 G HA2 0.422 4.382 3.960 -0.000 0.000 0.381 228 G HA3 0.422 4.382 3.960 -0.000 0.000 0.381 228 G C 0.351 175.250 174.900 -0.002 0.000 1.400 228 G CA -0.246 44.855 45.100 0.001 0.000 1.002 228 G HN 1.017 nan 8.290 nan 0.000 0.633 229 G N -0.470 108.327 108.800 -0.004 0.000 4.432 229 G HA2 0.429 4.389 3.960 -0.000 0.000 0.294 229 G HA3 0.429 4.389 3.960 -0.000 0.000 0.294 229 G C 1.057 175.955 174.900 -0.004 0.000 1.141 229 G CA 0.174 45.272 45.100 -0.005 0.000 0.895 229 G HN 0.636 nan 8.290 nan 0.000 0.548 230 R N 0.244 120.743 120.500 -0.003 0.000 2.153 230 R HA -0.100 4.240 4.340 -0.000 0.000 0.252 230 R C 0.723 177.015 176.300 -0.013 0.000 1.158 230 R CA 1.680 57.774 56.100 -0.010 0.000 0.975 230 R CB 0.000 30.295 30.300 -0.008 0.000 0.871 230 R HN 0.459 nan 8.270 nan 0.000 0.450 231 D N -1.691 118.708 120.400 -0.003 0.000 2.493 231 D HA 0.202 4.842 4.640 -0.000 0.000 0.239 231 D C -1.121 175.184 176.300 0.009 0.000 1.049 231 D CA -0.849 53.151 54.000 0.000 0.000 1.008 231 D CB 0.779 41.585 40.800 0.009 0.000 1.398 231 D HN -0.157 nan 8.370 nan 0.000 0.513 232 N N 0.170 118.879 118.700 0.015 0.000 2.513 232 N HA 0.227 4.967 4.740 -0.000 0.000 0.268 232 N C -0.735 174.795 175.510 0.034 0.000 1.180 232 N CA -0.137 52.928 53.050 0.024 0.000 0.948 232 N CB 1.314 39.819 38.487 0.030 0.000 1.083 232 N HN 0.159 nan 8.380 nan 0.000 0.455 233 V N 2.089 122.023 119.914 0.033 0.000 2.495 233 V HA 0.556 4.675 4.120 -0.000 0.000 0.298 233 V C -0.592 175.528 176.094 0.044 0.000 1.031 233 V CA -0.152 62.167 62.300 0.032 0.000 0.871 233 V CB 1.662 33.491 31.823 0.009 0.000 0.988 233 V HN 0.706 nan 8.190 nan 0.000 0.432 234 T N 5.866 120.449 114.554 0.049 0.000 2.916 234 T HA 0.702 5.052 4.350 -0.000 0.000 0.298 234 T C -0.927 173.761 174.700 -0.021 0.000 1.031 234 T CA -0.412 61.720 62.100 0.052 0.000 0.993 234 T CB 1.619 70.579 68.868 0.154 0.000 1.045 234 T HN 1.084 nan 8.240 nan 0.000 0.454 235 V N 0.026 119.864 119.914 -0.125 0.000 2.888 235 V HA 0.934 5.054 4.120 -0.000 0.000 0.309 235 V C -1.169 174.750 176.094 -0.292 0.000 1.114 235 V CA -0.929 61.279 62.300 -0.153 0.000 0.940 235 V CB 1.963 33.715 31.823 -0.118 0.000 1.021 235 V HN 0.623 nan 8.190 nan 0.000 0.426 236 V N 4.211 123.994 119.914 -0.218 0.000 2.447 236 V HA 0.565 4.684 4.120 -0.000 0.000 0.292 236 V C -0.156 175.837 176.094 -0.168 0.000 1.021 236 V CA -0.376 61.783 62.300 -0.234 0.000 0.850 236 V CB 1.747 33.484 31.823 -0.143 0.000 1.005 236 V HN 1.086 nan 8.190 nan 0.000 0.426 237 V N 2.092 121.903 119.914 -0.170 0.000 2.370 237 V HA 0.917 5.037 4.120 -0.000 0.000 0.283 237 V C 0.056 176.041 176.094 -0.182 0.000 1.023 237 V CA -0.620 61.584 62.300 -0.161 0.000 0.857 237 V CB 1.232 32.968 31.823 -0.144 0.000 0.985 237 V HN 0.847 nan 8.190 nan 0.000 0.443 238 I N 2.171 122.602 120.570 -0.232 0.000 2.389 238 I HA 0.861 5.031 4.170 -0.000 0.000 0.288 238 I C 0.222 176.251 176.117 -0.147 0.000 0.999 238 I CA -0.441 60.699 61.300 -0.266 0.000 1.129 238 I CB 1.436 39.102 38.000 -0.558 0.000 1.288 238 I HN 0.863 nan 8.210 nan 0.000 0.444 239 S N 3.861 119.508 115.700 -0.088 0.000 2.429 239 S HA 0.862 5.332 4.470 -0.000 0.000 0.302 239 S C -0.069 174.523 174.600 -0.014 0.000 1.115 239 S CA 0.280 58.459 58.200 -0.036 0.000 1.095 239 S CB 0.497 63.682 63.200 -0.026 0.000 0.987 239 S HN 1.757 nan 8.310 nan 0.000 0.474 240 V N 0.000 119.916 119.914 0.003 0.000 2.409 240 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 240 V CA 0.000 62.307 62.300 0.012 0.000 1.235 240 V CB 0.000 31.826 31.823 0.005 0.000 1.184 240 V HN 0.000 nan 8.190 nan 0.000 0.556