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 2i2v_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA 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 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 I N -1.163 119.410 120.570 0.004 0.000 3.436 2 I HA 1.063 5.233 4.170 0.000 0.000 0.300 2 I C -0.222 175.818 176.117 -0.128 0.000 1.131 2 I CA -0.713 60.569 61.300 -0.032 0.000 1.001 2 I CB 2.003 39.914 38.000 -0.149 0.000 1.305 2 I HN 0.626 nan 8.210 nan 0.000 0.494 3 G N 1.084 109.581 108.800 -0.505 0.000 3.015 3 G HA2 0.675 4.635 3.960 0.000 0.000 0.281 3 G HA3 0.675 4.635 3.960 0.000 0.000 0.281 3 G C -1.289 173.109 174.900 -0.837 0.000 1.386 3 G CA -0.729 44.181 45.100 -0.318 0.000 0.959 3 G HN 0.392 nan 8.290 nan 0.000 0.522 4 L N -0.246 120.873 121.223 -0.173 0.000 2.323 4 L HA 0.556 4.896 4.340 0.000 0.000 0.265 4 L C -0.124 176.789 176.870 0.072 0.000 1.012 4 L CA -1.027 53.735 54.840 -0.131 0.000 0.820 4 L CB 1.630 43.627 42.059 -0.103 0.000 1.334 4 L HN 0.222 nan 8.230 nan 0.000 0.427 5 V N 1.632 121.559 119.914 0.021 0.000 2.368 5 V HA 0.583 4.703 4.120 0.000 0.000 0.266 5 V C 0.816 176.811 176.094 -0.166 0.000 1.045 5 V CA -0.167 62.021 62.300 -0.186 0.000 0.899 5 V CB 0.740 32.243 31.823 -0.533 0.000 1.006 5 V HN 0.981 nan 8.190 nan 0.000 0.470 6 G N 4.315 113.034 108.800 -0.134 0.000 2.782 6 G HA2 0.663 4.623 3.960 0.000 0.000 0.201 6 G HA3 0.663 4.623 3.960 0.000 0.000 0.201 6 G C -0.683 174.158 174.900 -0.098 0.000 1.374 6 G CA -0.536 44.517 45.100 -0.079 0.000 1.039 6 G HN 0.595 nan 8.290 nan 0.000 0.576 7 K N -0.724 119.643 120.400 -0.054 0.000 2.562 7 K HA 0.366 4.686 4.320 0.000 0.000 0.267 7 K C -1.217 175.366 176.600 -0.028 0.000 0.938 7 K CA -0.705 55.557 56.287 -0.042 0.000 0.840 7 K CB 2.328 34.816 32.500 -0.021 0.000 1.390 7 K HN 0.395 nan 8.250 nan 0.000 0.428 8 K N 1.809 122.194 120.400 -0.025 0.000 2.144 8 K HA 0.440 4.760 4.320 0.000 0.000 0.270 8 K C -0.636 175.957 176.600 -0.012 0.000 1.005 8 K CA -0.296 55.979 56.287 -0.020 0.000 0.932 8 K CB 1.379 33.866 32.500 -0.022 0.000 1.021 8 K HN 0.293 nan 8.250 nan 0.000 0.462 9 V N 2.346 122.253 119.914 -0.012 0.000 5.975 9 V HA 0.120 4.240 4.120 0.000 0.000 0.933 9 V C -0.102 175.987 176.094 -0.009 0.000 2.592 9 V CA 0.269 62.565 62.300 -0.007 0.000 4.829 9 V CB -0.201 31.621 31.823 -0.002 0.000 0.215 9 V HN 0.933 nan 8.190 nan 0.000 0.666 10 G N 0.012 108.804 108.800 -0.014 0.000 2.714 10 G HA2 0.645 4.605 3.960 0.000 0.000 0.197 10 G HA3 0.645 4.605 3.960 0.000 0.000 0.197 10 G C 0.194 175.083 174.900 -0.018 0.000 1.449 10 G CA -0.277 44.813 45.100 -0.017 0.000 1.065 10 G HN 0.668 nan 8.290 nan 0.000 0.575 11 M N 0.042 119.627 119.600 -0.025 0.000 3.991 11 M HA -0.087 4.393 4.480 0.000 0.000 0.158 11 M C -0.616 175.666 176.300 -0.028 0.000 1.521 11 M CA 0.164 55.448 55.300 -0.027 0.000 1.079 11 M CB -2.491 30.096 32.600 -0.021 0.000 1.342 11 M HN 0.742 nan 8.290 nan 0.000 0.258 12 T N 1.504 116.033 114.554 -0.042 0.000 2.718 12 T HA 0.695 5.045 4.350 0.000 0.000 0.306 12 T C 0.074 174.720 174.700 -0.090 0.000 1.485 12 T CA -1.216 60.855 62.100 -0.048 0.000 0.997 12 T CB 2.249 71.098 68.868 -0.031 0.000 1.504 12 T HN 0.558 nan 8.240 nan 0.000 0.497 13 R N 0.424 120.848 120.500 -0.126 0.000 2.602 13 R HA 0.879 5.219 4.340 0.000 0.000 0.237 13 R C -0.511 175.638 176.300 -0.253 0.000 1.219 13 R CA -1.028 54.913 56.100 -0.264 0.000 1.121 13 R CB 0.812 30.847 30.300 -0.442 0.000 1.408 13 R HN 0.629 nan 8.270 nan 0.000 0.559 14 I N 1.162 121.485 120.570 -0.412 0.000 2.426 14 I HA 0.127 4.297 4.170 0.000 0.000 0.238 14 I C -1.405 174.575 176.117 -0.228 0.000 1.375 14 I CA -0.502 60.672 61.300 -0.210 0.000 1.312 14 I CB 0.249 38.191 38.000 -0.096 0.000 1.702 14 I HN 0.397 nan 8.210 nan 0.000 0.421 15 F N 3.811 123.761 119.950 -0.002 0.000 2.589 15 F HA 0.277 4.804 4.527 0.000 0.000 0.352 15 F C 1.293 177.092 175.800 -0.001 0.000 1.168 15 F CA 0.638 58.637 58.000 -0.001 0.000 1.353 15 F CB 0.396 39.396 39.000 -0.001 0.000 1.116 15 F HN 0.260 nan 8.300 nan 0.000 0.608 16 T N 1.476 116.130 114.554 0.168 0.000 2.945 16 T HA 0.211 4.561 4.350 0.000 0.000 0.286 16 T C 0.835 175.587 174.700 0.086 0.000 1.025 16 T CA -0.674 61.481 62.100 0.092 0.000 1.039 16 T CB 1.695 70.593 68.868 0.050 0.000 1.068 16 T HN 0.491 nan 8.240 nan 0.000 0.497 17 E N 1.411 121.645 120.200 0.056 0.000 2.065 17 E HA -0.223 4.127 4.350 0.000 0.000 0.201 17 E C 1.827 178.449 176.600 0.037 0.000 1.016 17 E CA 2.062 58.486 56.400 0.040 0.000 0.818 17 E CB -0.148 29.569 29.700 0.027 0.000 0.749 17 E HN 0.674 nan 8.360 nan 0.000 0.453 18 D N -1.391 119.031 120.400 0.035 0.000 2.088 18 D HA -0.133 4.507 4.640 0.000 0.000 0.191 18 D C 1.588 177.912 176.300 0.041 0.000 0.992 18 D CA 1.813 55.831 54.000 0.031 0.000 0.831 18 D CB -0.437 40.378 40.800 0.026 0.000 0.973 18 D HN 0.428 nan 8.370 nan 0.000 0.447 19 G N -0.795 108.041 108.800 0.060 0.000 4.226 19 G HA2 0.000 3.960 3.960 0.000 0.000 0.220 19 G HA3 0.000 3.960 3.960 0.000 0.000 0.220 19 G C 0.116 175.083 174.900 0.112 0.000 0.817 19 G CA 0.080 45.231 45.100 0.084 0.000 0.879 19 G HN 0.279 nan 8.290 nan 0.000 0.669 20 V N 1.509 121.468 119.914 0.075 0.000 2.872 20 V HA 0.494 4.614 4.120 0.000 0.000 0.307 20 V C 0.835 176.948 176.094 0.032 0.000 1.072 20 V CA 0.794 63.122 62.300 0.046 0.000 1.148 20 V CB 1.671 33.501 31.823 0.013 0.000 0.954 20 V HN 0.334 nan 8.190 nan 0.000 0.490 21 S N 4.757 120.432 115.700 -0.042 0.000 2.577 21 S HA 0.514 4.984 4.470 0.000 0.000 0.294 21 S C -0.542 173.931 174.600 -0.211 0.000 1.161 21 S CA -0.695 57.364 58.200 -0.235 0.000 1.143 21 S CB -0.145 62.914 63.200 -0.236 0.000 0.991 21 S HN 0.497 nan 8.310 nan 0.000 0.475 22 I N 6.408 126.853 120.570 -0.207 0.000 2.416 22 I HA 0.279 4.449 4.170 0.000 0.000 0.288 22 I C -1.932 174.091 176.117 -0.157 0.000 1.051 22 I CA -2.147 59.068 61.300 -0.143 0.000 1.375 22 I CB 1.044 38.983 38.000 -0.102 0.000 1.407 22 I HN 0.401 nan 8.210 nan 0.000 0.516 23 P HA 0.332 nan 4.420 nan 0.000 0.275 23 P C -0.704 176.546 177.300 -0.084 0.000 1.270 23 P CA -0.220 62.821 63.100 -0.099 0.000 0.791 23 P CB 0.993 32.650 31.700 -0.072 0.000 1.089 24 V N -1.759 118.114 119.914 -0.068 0.000 3.314 24 V HA 0.463 4.583 4.120 0.000 0.000 0.285 24 V C -1.719 174.348 176.094 -0.045 0.000 1.630 24 V CA -0.380 61.886 62.300 -0.057 0.000 1.054 24 V CB 2.341 34.130 31.823 -0.058 0.000 1.191 24 V HN 0.579 nan 8.190 nan 0.000 0.472 25 T N 1.601 116.130 114.554 -0.040 0.000 3.011 25 T HA 0.470 4.820 4.350 0.000 0.000 0.303 25 T C -1.062 173.621 174.700 -0.029 0.000 0.997 25 T CA -0.383 61.696 62.100 -0.034 0.000 1.007 25 T CB 1.523 70.369 68.868 -0.038 0.000 1.017 25 T HN 0.580 nan 8.240 nan 0.000 0.443 26 V N 4.646 124.547 119.914 -0.022 0.000 2.284 26 V HA 0.337 4.457 4.120 0.000 0.000 0.260 26 V C 0.290 176.377 176.094 -0.011 0.000 1.084 26 V CA -0.622 61.669 62.300 -0.014 0.000 0.894 26 V CB -0.614 31.203 31.823 -0.009 0.000 1.119 26 V HN 0.780 nan 8.190 nan 0.000 0.484 27 I N 3.472 124.035 120.570 -0.011 0.000 2.474 27 I HA 0.318 4.488 4.170 0.000 0.000 0.287 27 I C 0.570 176.690 176.117 0.005 0.000 1.048 27 I CA 0.107 61.402 61.300 -0.008 0.000 1.383 27 I CB 0.939 38.933 38.000 -0.009 0.000 1.412 27 I HN 0.580 nan 8.210 nan 0.000 0.531 28 E N 6.420 126.621 120.200 0.001 0.000 2.145 28 E HA 0.366 4.716 4.350 0.000 0.000 0.262 28 E C -1.567 175.036 176.600 0.005 0.000 0.883 28 E CA -0.616 55.788 56.400 0.006 0.000 0.748 28 E CB 1.570 31.273 29.700 0.005 0.000 1.140 28 E HN 0.402 nan 8.360 nan 0.000 0.417 29 V N 5.210 125.132 119.914 0.013 0.000 2.288 29 V HA 0.169 4.289 4.120 0.000 0.000 0.266 29 V C 0.267 176.361 176.094 0.000 0.000 1.048 29 V CA -0.450 61.852 62.300 0.004 0.000 0.842 29 V CB 0.821 32.650 31.823 0.011 0.000 1.064 29 V HN 0.713 nan 8.190 nan 0.000 0.472 30 E N 4.366 124.571 120.200 0.009 0.000 2.261 30 E HA 0.504 4.854 4.350 0.000 0.000 0.308 30 E C 0.775 177.390 176.600 0.024 0.000 1.400 30 E CA 0.296 56.708 56.400 0.019 0.000 1.542 30 E CB 0.323 30.043 29.700 0.033 0.000 1.369 30 E HN 0.945 nan 8.360 nan 0.000 0.493 31 A N 2.200 125.022 122.820 0.003 0.000 2.861 31 A HA -0.239 4.081 4.320 0.000 0.000 0.672 31 A C -0.425 177.173 177.584 0.023 0.000 0.374 31 A CA 0.139 52.176 52.037 0.001 0.000 0.264 31 A CB -0.376 18.633 19.000 0.015 0.000 3.872 31 A HN 0.600 nan 8.150 nan 0.000 0.543 32 N N 0.685 119.392 118.700 0.012 0.000 2.682 32 N HA 0.397 5.137 4.740 0.000 0.000 0.252 32 N C -0.244 175.301 175.510 0.058 0.000 1.081 32 N CA -0.467 52.612 53.050 0.049 0.000 0.844 32 N CB 1.124 39.616 38.487 0.008 0.000 1.167 32 N HN 0.699 nan 8.380 nan 0.000 0.523 33 R N 1.052 121.603 120.500 0.085 0.000 2.343 33 R HA 0.148 4.488 4.340 0.000 0.000 0.326 33 R C -0.064 176.284 176.300 0.080 0.000 1.055 33 R CA -0.478 55.669 56.100 0.078 0.000 0.961 33 R CB -0.604 29.750 30.300 0.090 0.000 0.978 33 R HN 0.208 nan 8.270 nan 0.000 0.443 34 V N 1.747 121.702 119.914 0.069 0.000 2.557 34 V HA -0.023 4.097 4.120 0.000 0.000 0.301 34 V C 1.103 177.233 176.094 0.060 0.000 1.026 34 V CA 0.577 62.920 62.300 0.072 0.000 1.137 34 V CB 0.300 32.159 31.823 0.061 0.000 0.917 34 V HN 0.851 nan 8.190 nan 0.000 0.484 35 T N 2.006 116.596 114.554 0.061 0.000 3.010 35 T HA 0.090 4.440 4.350 0.000 0.000 0.252 35 T C 0.939 175.669 174.700 0.051 0.000 1.047 35 T CA 0.831 62.964 62.100 0.055 0.000 1.140 35 T CB -0.207 68.681 68.868 0.033 0.000 0.885 35 T HN 1.151 nan 8.240 nan 0.000 0.464 36 Q N 0.600 120.440 119.800 0.066 0.000 2.601 36 Q HA 0.437 4.777 4.340 0.000 0.000 0.284 36 Q C -1.049 174.970 176.000 0.033 0.000 0.736 36 Q CA -0.487 55.306 55.803 -0.015 0.000 1.048 36 Q CB -0.285 28.393 28.738 -0.100 0.000 1.438 36 Q HN 0.111 nan 8.270 nan 0.000 0.370 37 V N 2.468 122.412 119.914 0.050 0.000 2.902 37 V HA -0.052 4.068 4.120 0.000 0.000 0.297 37 V C -0.026 176.095 176.094 0.045 0.000 1.230 37 V CA 1.321 63.656 62.300 0.058 0.000 1.344 37 V CB -0.312 31.540 31.823 0.048 0.000 0.889 37 V HN 0.725 nan 8.190 nan 0.000 0.515 38 K N 2.121 122.555 120.400 0.057 0.000 2.557 38 K HA 0.700 5.020 4.320 0.000 0.000 0.261 38 K C -1.254 175.378 176.600 0.054 0.000 0.932 38 K CA -0.772 55.537 56.287 0.036 0.000 0.829 38 K CB 1.799 34.302 32.500 0.005 0.000 1.358 38 K HN 0.392 nan 8.250 nan 0.000 0.430 39 D N 0.692 121.111 120.400 0.032 0.000 2.560 39 D HA 0.369 5.009 4.640 0.000 0.000 0.277 39 D C 0.803 177.121 176.300 0.030 0.000 1.194 39 D CA -0.817 53.209 54.000 0.043 0.000 1.092 39 D CB 0.673 41.491 40.800 0.031 0.000 1.169 39 D HN 0.536 nan 8.370 nan 0.000 0.607 40 L N 0.540 121.784 121.223 0.035 0.000 2.351 40 L HA -0.187 4.153 4.340 0.000 0.000 0.220 40 L C 2.155 179.022 176.870 -0.006 0.000 1.127 40 L CA 0.918 55.773 54.840 0.026 0.000 0.786 40 L CB -0.437 41.640 42.059 0.029 0.000 0.914 40 L HN 0.421 nan 8.230 nan 0.000 0.443 41 A N -0.019 122.794 122.820 -0.010 0.000 1.940 41 A HA -0.218 4.102 4.320 0.000 0.000 0.221 41 A C 0.961 178.516 177.584 -0.047 0.000 1.190 41 A CA 1.858 53.881 52.037 -0.022 0.000 0.647 41 A CB -0.361 18.628 19.000 -0.019 0.000 0.821 41 A HN 0.522 nan 8.150 nan 0.000 0.457 42 N N 1.016 119.666 118.700 -0.082 0.000 2.576 42 N HA 0.405 5.145 4.740 0.000 0.000 0.269 42 N C -1.838 173.525 175.510 -0.246 0.000 1.058 42 N CA -0.248 52.719 53.050 -0.138 0.000 0.860 42 N CB 1.132 39.531 38.487 -0.146 0.000 1.249 42 N HN 0.273 nan 8.380 nan 0.000 0.525 43 D N -0.441 119.853 120.400 -0.177 0.000 10.699 43 D HA -0.097 4.543 4.640 0.000 0.000 0.332 43 D C 1.051 177.365 176.300 0.024 0.000 3.140 43 D CA 0.697 54.598 54.000 -0.165 0.000 2.729 43 D CB -0.288 40.144 40.800 -0.614 0.000 1.225 43 D HN 0.524 nan 8.370 nan 0.000 0.945 44 G N -0.003 108.893 108.800 0.160 0.000 2.687 44 G HA2 -0.115 3.845 3.960 0.000 0.000 0.209 44 G HA3 -0.115 3.845 3.960 0.000 0.000 0.209 44 G C 0.545 175.603 174.900 0.262 0.000 1.146 44 G CA 0.584 45.788 45.100 0.173 0.000 0.787 44 G HN 0.352 nan 8.290 nan 0.000 0.532 45 Y N -0.801 119.506 120.300 0.011 0.000 2.321 45 Y HA 0.306 4.856 4.550 0.000 0.000 0.434 45 Y C 1.723 177.633 175.900 0.017 0.000 1.273 45 Y CA -0.408 57.701 58.100 0.015 0.000 1.962 45 Y CB 0.224 38.694 38.460 0.016 0.000 1.659 45 Y HN 0.098 nan 8.280 nan 0.000 0.726 46 R N -1.105 119.531 120.500 0.227 0.000 2.650 46 R HA 0.235 4.575 4.340 0.000 0.000 0.034 46 R C -1.103 175.262 176.300 0.107 0.000 0.504 46 R CA 0.412 56.586 56.100 0.124 0.000 0.757 46 R CB -0.955 29.393 30.300 0.081 0.000 0.786 46 R HN 0.678 nan 8.270 nan 0.000 0.612 47 A N 0.467 123.373 122.820 0.145 0.000 2.326 47 A HA 0.875 5.195 4.320 0.000 0.000 0.303 47 A C -0.334 177.333 177.584 0.137 0.000 1.164 47 A CA -0.561 51.553 52.037 0.129 0.000 0.929 47 A CB 1.056 20.119 19.000 0.104 0.000 1.363 47 A HN 0.257 nan 8.150 nan 0.000 0.498 48 I N -0.317 120.349 120.570 0.160 0.000 2.534 48 I HA 0.297 4.467 4.170 0.000 0.000 0.286 48 I C -0.496 175.743 176.117 0.203 0.000 1.094 48 I CA -0.275 61.114 61.300 0.149 0.000 1.055 48 I CB 1.435 39.495 38.000 0.101 0.000 1.225 48 I HN 0.864 nan 8.210 nan 0.000 0.435 49 Q N 5.279 125.177 119.800 0.164 0.000 2.382 49 Q HA 0.589 4.929 4.340 0.000 0.000 0.229 49 Q C -0.929 175.180 176.000 0.182 0.000 1.006 49 Q CA -0.309 55.591 55.803 0.163 0.000 0.916 49 Q CB 1.660 30.462 28.738 0.106 0.000 1.235 49 Q HN 0.635 nan 8.270 nan 0.000 0.512 50 V N -1.897 118.145 119.914 0.214 0.000 3.130 50 V HA 0.816 4.936 4.120 0.000 0.000 0.308 50 V C -0.926 175.313 176.094 0.241 0.000 1.413 50 V CA -0.698 61.744 62.300 0.236 0.000 1.053 50 V CB 1.985 34.008 31.823 0.335 0.000 1.075 50 V HN 0.863 nan 8.190 nan 0.000 0.465 51 T N -0.741 113.985 114.554 0.287 0.000 2.749 51 T HA 0.716 5.066 4.350 0.000 0.000 0.310 51 T C -0.128 174.770 174.700 0.331 0.000 1.496 51 T CA 0.358 62.661 62.100 0.338 0.000 1.006 51 T CB 1.816 70.786 68.868 0.171 0.000 1.457 51 T HN 0.995 nan 8.240 nan 0.000 0.497 52 T N -0.784 113.982 114.554 0.352 0.000 3.417 52 T HA 0.289 4.639 4.350 0.000 0.000 0.279 52 T C 1.319 176.120 174.700 0.169 0.000 0.918 52 T CA 0.394 62.620 62.100 0.210 0.000 1.005 52 T CB -0.196 68.753 68.868 0.135 0.000 1.212 52 T HN 0.720 nan 8.240 nan 0.000 0.510 53 G N 1.410 110.332 108.800 0.204 0.000 3.152 53 G HA2 0.576 4.536 3.960 0.000 0.000 0.157 53 G HA3 0.576 4.536 3.960 0.000 0.000 0.157 53 G C -0.356 174.622 174.900 0.130 0.000 1.786 53 G CA 0.227 45.416 45.100 0.148 0.000 1.055 53 G HN 0.860 nan 8.290 nan 0.000 0.528 54 A N -1.081 121.805 122.820 0.110 0.000 2.475 54 A HA 0.505 4.825 4.320 0.000 0.000 0.300 54 A C -0.321 177.293 177.584 0.049 0.000 1.089 54 A CA -0.621 51.463 52.037 0.078 0.000 0.948 54 A CB 0.666 19.701 19.000 0.059 0.000 1.508 54 A HN 0.282 nan 8.150 nan 0.000 0.385 55 K N 1.597 122.016 120.400 0.031 0.000 2.319 55 K HA 0.076 4.396 4.320 0.000 0.000 0.265 55 K C 1.225 177.813 176.600 -0.019 0.000 1.000 55 K CA 0.126 56.411 56.287 -0.002 0.000 0.943 55 K CB 0.976 33.450 32.500 -0.044 0.000 0.950 55 K HN 0.840 nan 8.250 nan 0.000 0.485 56 K N 1.204 121.593 120.400 -0.017 0.000 2.589 56 K HA -0.125 4.195 4.320 0.000 0.000 0.195 56 K C 0.951 177.530 176.600 -0.035 0.000 1.040 56 K CA 1.120 57.395 56.287 -0.019 0.000 0.950 56 K CB -0.250 32.242 32.500 -0.013 0.000 0.781 56 K HN 0.609 nan 8.250 nan 0.000 0.486 57 A N 1.461 124.244 122.820 -0.061 0.000 3.925 57 A HA -0.392 3.928 4.320 0.000 0.000 0.247 57 A C 1.712 179.254 177.584 -0.070 0.000 0.630 57 A CA 1.774 53.760 52.037 -0.084 0.000 1.174 57 A CB -2.395 16.567 19.000 -0.063 0.000 1.222 57 A HN 0.783 nan 8.150 nan 0.000 0.676 58 N N -0.375 118.297 118.700 -0.047 0.000 2.457 58 N HA -0.090 4.650 4.740 0.000 0.000 0.180 58 N C 1.813 177.300 175.510 -0.039 0.000 1.050 58 N CA 1.075 54.102 53.050 -0.037 0.000 0.906 58 N CB -0.155 38.317 38.487 -0.025 0.000 0.968 58 N HN 0.808 nan 8.380 nan 0.000 0.445 59 R N 1.249 121.722 120.500 -0.044 0.000 2.128 59 R HA 0.035 4.375 4.340 0.000 0.000 0.211 59 R C 0.688 176.953 176.300 -0.058 0.000 1.067 59 R CA 0.266 56.342 56.100 -0.041 0.000 1.010 59 R CB -0.108 30.174 30.300 -0.030 0.000 0.922 59 R HN 0.109 nan 8.270 nan 0.000 0.457 60 V N 2.494 122.353 119.914 -0.092 0.000 2.681 60 V HA 0.004 4.124 4.120 0.000 0.000 0.306 60 V C 0.460 176.493 176.094 -0.100 0.000 1.077 60 V CA 0.163 62.381 62.300 -0.136 0.000 1.224 60 V CB 0.245 31.916 31.823 -0.253 0.000 0.879 60 V HN 0.384 nan 8.190 nan 0.000 0.494 61 T N 1.971 116.480 114.554 -0.076 0.000 2.813 61 T HA 0.296 4.646 4.350 0.000 0.000 0.297 61 T C 0.826 175.498 174.700 -0.047 0.000 1.036 61 T CA 0.170 62.243 62.100 -0.045 0.000 1.044 61 T CB 1.087 69.941 68.868 -0.023 0.000 0.993 61 T HN 0.792 nan 8.240 nan 0.000 0.535 62 K N 1.448 121.833 120.400 -0.026 0.000 2.057 62 K HA 0.054 4.374 4.320 0.000 0.000 0.207 62 K C -0.836 175.770 176.600 0.010 0.000 1.049 62 K CA 1.078 57.356 56.287 -0.015 0.000 0.931 62 K CB -1.480 31.016 32.500 -0.005 0.000 0.714 62 K HN 0.493 nan 8.250 nan 0.000 0.440 63 P HA -0.118 nan 4.420 nan 0.000 0.216 63 P C -0.584 176.777 177.300 0.103 0.000 1.150 63 P CA 1.191 64.324 63.100 0.055 0.000 0.837 63 P CB 0.072 31.794 31.700 0.038 0.000 0.786 64 E N -0.970 119.267 120.200 0.063 0.000 2.346 64 E HA 0.315 4.665 4.350 0.000 0.000 0.317 64 E C 0.657 177.181 176.600 -0.127 0.000 1.404 64 E CA -0.088 56.369 56.400 0.094 0.000 1.534 64 E CB -0.335 29.365 29.700 -0.001 0.000 1.309 64 E HN 0.169 nan 8.360 nan 0.000 0.499 65 A N -0.021 122.857 122.820 0.096 0.000 1.586 65 A HA 0.148 4.468 4.320 0.000 0.000 0.194 65 A C 1.781 179.490 177.584 0.208 0.000 1.991 65 A CA 0.288 52.326 52.037 0.002 0.000 1.590 65 A CB -0.606 18.350 19.000 -0.072 0.000 1.564 65 A HN 0.475 nan 8.150 nan 0.000 0.295 66 G N -0.277 108.633 108.800 0.182 0.000 2.484 66 G HA2 -0.250 3.710 3.960 0.000 0.000 0.215 66 G HA3 -0.250 3.710 3.960 0.000 0.000 0.215 66 G C 1.478 176.500 174.900 0.204 0.000 1.219 66 G CA 1.615 46.806 45.100 0.153 0.000 0.791 66 G HN 0.641 nan 8.290 nan 0.000 0.550 67 H N 0.412 119.564 119.070 0.136 0.000 2.357 67 H HA -0.123 4.433 4.556 0.000 0.000 0.296 67 H C 2.337 177.696 175.328 0.052 0.000 1.108 67 H CA 1.758 57.843 56.048 0.061 0.000 1.273 67 H CB -0.420 29.346 29.762 0.007 0.000 1.367 67 H HN 0.323 nan 8.280 nan 0.000 0.498 68 F N 0.836 120.927 119.950 0.235 0.000 2.010 68 F HA -0.149 4.378 4.527 -0.000 0.000 0.296 68 F C 3.167 179.008 175.800 0.069 0.000 1.146 68 F CA 1.582 59.678 58.000 0.159 0.000 1.181 68 F CB -1.139 37.916 39.000 0.092 0.000 0.965 68 F HN 0.265 nan 8.300 nan 0.000 0.480 69 A N -0.586 122.395 122.820 0.268 0.000 1.986 69 A HA -0.252 4.068 4.320 0.000 0.000 0.220 69 A C 1.895 179.519 177.584 0.066 0.000 1.171 69 A CA 1.468 53.585 52.037 0.133 0.000 0.640 69 A CB -0.904 18.153 19.000 0.095 0.000 0.811 69 A HN 0.317 nan 8.150 nan 0.000 0.451 70 K N -0.082 120.338 120.400 0.032 0.000 3.077 70 K HA 0.342 4.662 4.320 0.000 0.000 0.269 70 K C -0.052 176.513 176.600 -0.059 0.000 0.973 70 K CA 0.427 56.693 56.287 -0.035 0.000 1.162 70 K CB -0.752 31.692 32.500 -0.093 0.000 1.079 70 K HN 0.597 nan 8.250 nan 0.000 0.456 71 A N -1.553 121.263 122.820 -0.007 0.000 2.351 71 A HA 0.326 4.646 4.320 0.000 0.000 0.296 71 A C -0.282 177.328 177.584 0.042 0.000 1.028 71 A CA -0.385 51.653 52.037 0.001 0.000 0.575 71 A CB -0.342 18.641 19.000 -0.028 0.000 1.461 71 A HN 0.158 nan 8.150 nan 0.000 0.589 72 G N 0.502 109.332 108.800 0.049 0.000 3.090 72 G HA2 0.518 4.478 3.960 0.000 0.000 0.259 72 G HA3 0.518 4.478 3.960 0.000 0.000 0.259 72 G C 0.460 175.422 174.900 0.104 0.000 0.797 72 G CA 0.722 45.862 45.100 0.067 0.000 2.032 72 G HN 1.917 nan 8.290 nan 0.000 0.614 73 V N 0.461 120.460 119.914 0.141 0.000 2.843 73 V HA 0.186 4.306 4.120 0.000 0.000 0.305 73 V C 0.223 176.444 176.094 0.211 0.000 1.120 73 V CA 0.712 63.161 62.300 0.249 0.000 1.254 73 V CB 1.266 33.252 31.823 0.271 0.000 0.901 73 V HN 0.589 nan 8.190 nan 0.000 0.503 74 E N 4.647 125.022 120.200 0.291 0.000 3.423 74 E HA 0.534 4.884 4.350 0.000 0.000 0.289 74 E C 0.055 176.794 176.600 0.230 0.000 1.111 74 E CA 0.575 57.090 56.400 0.193 0.000 1.182 74 E CB 0.413 30.201 29.700 0.147 0.000 1.283 74 E HN 1.474 nan 8.360 nan 0.000 0.392 75 A N 0.329 123.264 122.820 0.191 0.000 5.458 75 A HA 0.074 4.394 4.320 0.000 0.000 0.357 75 A C 1.220 179.002 177.584 0.329 0.000 1.668 75 A CA 1.780 53.862 52.037 0.075 0.000 0.806 75 A CB -1.587 17.404 19.000 -0.014 0.000 1.459 75 A HN 1.737 nan 8.150 nan 0.000 0.429 76 G N -3.879 105.038 108.800 0.196 0.000 2.617 76 G HA2 0.248 4.208 3.960 0.000 0.000 0.686 76 G HA3 0.248 4.208 3.960 0.000 0.000 0.686 76 G C 0.118 175.146 174.900 0.214 0.000 1.214 76 G CA 0.779 46.020 45.100 0.235 0.000 0.796 76 G HN 1.341 nan 8.290 nan 0.000 0.654 77 R N 0.711 121.355 120.500 0.239 0.000 2.103 77 R HA 0.125 4.465 4.340 0.000 0.000 0.234 77 R C 1.757 178.131 176.300 0.123 0.000 1.132 77 R CA 1.928 58.162 56.100 0.223 0.000 0.925 77 R CB -0.394 30.112 30.300 0.343 0.000 0.842 77 R HN 1.249 nan 8.270 nan 0.000 0.430 78 G N -0.365 108.423 108.800 -0.020 0.000 3.058 78 G HA2 0.551 4.511 3.960 0.000 0.000 0.282 78 G HA3 0.551 4.511 3.960 0.000 0.000 0.282 78 G C -1.550 172.725 174.900 -1.041 0.000 1.248 78 G CA -0.668 44.042 45.100 -0.650 0.000 0.822 78 G HN -0.060 nan 8.290 nan 0.000 0.579 79 L N -0.036 120.362 121.223 -1.374 0.000 2.401 79 L HA 0.623 4.963 4.340 0.000 0.000 0.266 79 L C -1.419 174.812 176.870 -1.065 0.000 0.991 79 L CA -0.713 53.588 54.840 -0.898 0.000 0.818 79 L CB 1.707 43.417 42.059 -0.582 0.000 1.321 79 L HN 0.570 nan 8.230 nan 0.000 0.413 80 W N 1.712 122.996 121.300 -0.028 0.000 2.968 80 W HA 0.341 5.001 4.660 0.000 0.000 0.337 80 W C 0.182 176.653 176.519 -0.080 0.000 1.060 80 W CA -0.587 56.714 57.345 -0.074 0.000 1.240 80 W CB 2.216 31.637 29.460 -0.065 0.000 1.370 80 W HN 0.584 nan 8.180 nan 0.000 0.459 81 E N 1.179 121.385 120.200 0.009 0.000 2.425 81 E HA 0.261 4.611 4.350 0.000 0.000 0.258 81 E C -1.340 175.174 176.600 -0.145 0.000 1.151 81 E CA 0.605 57.000 56.400 -0.009 0.000 0.958 81 E CB 0.548 30.215 29.700 -0.056 0.000 0.968 81 E HN 0.183 nan 8.360 nan 0.000 0.451 82 F N 2.335 122.324 119.950 0.065 0.000 3.282 82 F HA 0.226 4.753 4.527 -0.000 0.000 0.398 82 F C -0.620 175.196 175.800 0.026 0.000 1.205 82 F CA -0.707 57.322 58.000 0.049 0.000 1.273 82 F CB 0.601 39.636 39.000 0.059 0.000 2.153 82 F HN 0.294 nan 8.300 nan 0.000 0.680 83 R N 2.526 123.116 120.500 0.150 0.000 2.638 83 R HA 0.435 4.775 4.340 0.000 0.000 0.268 83 R C -0.486 175.880 176.300 0.110 0.000 1.006 83 R CA 0.137 56.290 56.100 0.088 0.000 1.088 83 R CB 0.317 30.627 30.300 0.017 0.000 0.950 83 R HN 0.624 nan 8.270 nan 0.000 0.419 84 L N -1.557 119.711 121.223 0.075 0.000 2.409 84 L HA 0.904 5.244 4.340 0.000 0.000 0.255 84 L C -1.115 175.776 176.870 0.036 0.000 1.027 84 L CA -1.075 53.797 54.840 0.054 0.000 0.834 84 L CB 2.113 44.197 42.059 0.042 0.000 1.426 84 L HN 0.532 nan 8.230 nan 0.000 0.411 85 A N 0.631 123.466 122.820 0.024 0.000 2.359 85 A HA 0.829 5.149 4.320 0.000 0.000 0.303 85 A C -0.915 176.675 177.584 0.009 0.000 1.066 85 A CA -0.334 51.714 52.037 0.018 0.000 0.730 85 A CB 0.827 19.837 19.000 0.017 0.000 1.211 85 A HN 0.864 nan 8.150 nan 0.000 0.439 86 E N 0.043 120.248 120.200 0.008 0.000 2.302 86 E HA -0.135 4.215 4.350 0.000 0.000 0.186 86 E C 0.056 176.651 176.600 -0.009 0.000 1.444 86 E CA 1.621 58.022 56.400 0.001 0.000 0.671 86 E CB -1.771 27.930 29.700 0.002 0.000 1.122 86 E HN 1.886 nan 8.360 nan 0.000 0.366 87 G N 0.242 109.032 108.800 -0.015 0.000 2.667 87 G HA2 0.524 4.484 3.960 0.000 0.000 0.294 87 G HA3 0.524 4.484 3.960 0.000 0.000 0.294 87 G C -1.053 173.815 174.900 -0.055 0.000 1.467 87 G CA -0.825 44.253 45.100 -0.037 0.000 0.852 87 G HN 0.034 nan 8.290 nan 0.000 0.521 88 E N -0.533 119.608 120.200 -0.099 0.000 2.243 88 E HA 0.695 5.045 4.350 0.000 0.000 0.260 88 E C -0.978 175.467 176.600 -0.257 0.000 0.985 88 E CA -0.621 55.687 56.400 -0.154 0.000 0.858 88 E CB 2.301 31.899 29.700 -0.171 0.000 1.210 88 E HN 0.435 nan 8.360 nan 0.000 0.411 89 E N 0.422 120.415 120.200 -0.345 0.000 2.552 89 E HA 0.170 4.520 4.350 0.000 0.000 0.297 89 E C -1.797 174.612 176.600 -0.319 0.000 1.038 89 E CA -0.362 55.789 56.400 -0.416 0.000 0.856 89 E CB 0.614 30.204 29.700 -0.184 0.000 1.222 89 E HN 0.192 nan 8.360 nan 0.000 0.422 90 F N 2.128 122.079 119.950 0.002 0.000 2.444 90 F HA 0.176 4.703 4.527 0.000 0.000 0.360 90 F C 1.967 177.768 175.800 0.002 0.000 1.106 90 F CA -0.326 57.675 58.000 0.000 0.000 1.170 90 F CB 0.971 39.969 39.000 -0.003 0.000 1.113 90 F HN 0.532 nan 8.300 nan 0.000 0.521 91 T N 2.025 116.684 114.554 0.175 0.000 2.946 91 T HA -0.125 4.225 4.350 0.000 0.000 0.270 91 T C 0.576 175.321 174.700 0.074 0.000 1.129 91 T CA 0.772 62.925 62.100 0.088 0.000 1.103 91 T CB -0.394 68.504 68.868 0.049 0.000 0.839 91 T HN 0.319 nan 8.240 nan 0.000 0.544 92 V N 0.843 120.826 119.914 0.114 0.000 2.617 92 V HA 0.693 4.813 4.120 0.000 0.000 0.298 92 V C 0.982 177.132 176.094 0.094 0.000 1.048 92 V CA -0.508 61.838 62.300 0.077 0.000 0.964 92 V CB 0.904 32.757 31.823 0.050 0.000 1.004 92 V HN 0.390 nan 8.190 nan 0.000 0.466 93 G N 4.243 113.085 108.800 0.070 0.000 2.417 93 G HA2 -0.142 3.818 3.960 0.000 0.000 0.285 93 G HA3 -0.142 3.818 3.960 0.000 0.000 0.285 93 G C 0.340 175.290 174.900 0.083 0.000 0.715 93 G CA 0.984 46.127 45.100 0.072 0.000 1.206 93 G HN 1.001 nan 8.290 nan 0.000 0.292 94 Q N 1.938 121.791 119.800 0.087 0.000 2.391 94 Q HA 0.092 4.432 4.340 0.000 0.000 0.211 94 Q C 1.550 177.579 176.000 0.047 0.000 0.908 94 Q CA 0.669 56.527 55.803 0.092 0.000 0.920 94 Q CB 0.151 28.942 28.738 0.089 0.000 1.056 94 Q HN 1.181 nan 8.270 nan 0.000 0.523 95 S N 0.095 115.817 115.700 0.037 0.000 3.305 95 S HA -0.186 4.284 4.470 0.000 0.000 0.392 95 S C -0.097 174.492 174.600 -0.017 0.000 0.833 95 S CA 0.251 58.462 58.200 0.018 0.000 1.355 95 S CB -2.352 60.865 63.200 0.027 0.000 1.105 95 S HN 0.363 nan 8.310 nan 0.000 0.614 96 I N 1.800 122.340 120.570 -0.049 0.000 2.886 96 I HA 0.700 4.870 4.170 0.000 0.000 0.299 96 I C 0.889 176.933 176.117 -0.122 0.000 1.044 96 I CA -0.355 60.883 61.300 -0.103 0.000 1.310 96 I CB 1.570 39.478 38.000 -0.153 0.000 1.441 96 I HN 0.681 nan 8.210 nan 0.000 0.578 97 S N 0.780 116.380 115.700 -0.167 0.000 2.720 97 S HA 0.307 4.777 4.470 0.000 0.000 0.287 97 S C 0.729 175.160 174.600 -0.283 0.000 1.168 97 S CA -0.470 57.626 58.200 -0.173 0.000 0.832 97 S CB 1.514 64.653 63.200 -0.102 0.000 1.166 97 S HN 0.536 nan 8.310 nan 0.000 0.493 98 V N 1.057 120.832 119.914 -0.231 0.000 2.764 98 V HA -0.195 3.925 4.120 0.000 0.000 0.261 98 V C 1.809 177.741 176.094 -0.270 0.000 1.108 98 V CA 2.558 64.698 62.300 -0.266 0.000 1.129 98 V CB -1.903 29.892 31.823 -0.048 0.000 0.701 98 V HN 0.909 nan 8.190 nan 0.000 0.495 99 E N 0.681 120.761 120.200 -0.199 0.000 2.209 99 E HA -0.236 4.114 4.350 0.000 0.000 0.196 99 E C 2.131 178.608 176.600 -0.204 0.000 0.993 99 E CA 1.473 57.788 56.400 -0.142 0.000 0.819 99 E CB -0.560 29.076 29.700 -0.107 0.000 0.745 99 E HN 0.483 nan 8.360 nan 0.000 0.477 100 L N 0.932 121.923 121.223 -0.387 0.000 2.010 100 L HA -0.152 4.188 4.340 0.000 0.000 0.219 100 L C 0.691 177.370 176.870 -0.318 0.000 1.077 100 L CA 1.839 56.387 54.840 -0.487 0.000 0.773 100 L CB -0.860 40.636 42.059 -0.937 0.000 0.892 100 L HN 0.140 nan 8.230 nan 0.000 0.436 101 F N -2.194 117.727 119.950 -0.049 0.000 2.379 101 F HA 0.489 5.016 4.527 0.000 0.000 0.332 101 F C 0.818 176.600 175.800 -0.030 0.000 1.096 101 F CA -0.182 57.794 58.000 -0.039 0.000 1.105 101 F CB 1.158 40.134 39.000 -0.040 0.000 1.189 101 F HN 0.149 nan 8.300 nan 0.000 0.515 102 A N 1.388 124.308 122.820 0.165 0.000 3.512 102 A HA -0.035 4.285 4.320 0.000 0.000 0.183 102 A C 0.876 178.496 177.584 0.059 0.000 1.313 102 A CA 0.206 52.291 52.037 0.081 0.000 1.279 102 A CB -1.126 17.899 19.000 0.041 0.000 0.987 102 A HN 0.627 nan 8.150 nan 0.000 0.455 103 D N 0.235 120.666 120.400 0.052 0.000 2.317 103 D HA 0.218 4.858 4.640 0.000 0.000 0.211 103 D C 0.480 176.805 176.300 0.041 0.000 0.966 103 D CA 0.910 54.931 54.000 0.035 0.000 0.876 103 D CB 0.179 40.994 40.800 0.025 0.000 0.927 103 D HN 0.237 nan 8.370 nan 0.000 0.519 104 V N 0.830 120.789 119.914 0.075 0.000 2.740 104 V HA 0.073 4.193 4.120 0.000 0.000 0.303 104 V C 1.106 177.207 176.094 0.010 0.000 1.054 104 V CA 0.526 62.866 62.300 0.067 0.000 1.106 104 V CB 1.494 33.420 31.823 0.172 0.000 0.957 104 V HN 0.054 nan 8.190 nan 0.000 0.486 105 K N 2.841 123.224 120.400 -0.027 0.000 2.588 105 K HA 0.268 4.588 4.320 0.000 0.000 0.216 105 K C 1.160 177.717 176.600 -0.072 0.000 1.382 105 K CA 0.060 56.320 56.287 -0.046 0.000 1.008 105 K CB 0.237 32.722 32.500 -0.025 0.000 1.138 105 K HN 0.468 nan 8.250 nan 0.000 0.619 106 K N 0.295 120.645 120.400 -0.083 0.000 2.015 106 K HA 0.266 4.586 4.320 0.000 0.000 0.215 106 K C -0.225 176.295 176.600 -0.134 0.000 1.027 106 K CA 1.087 57.321 56.287 -0.088 0.000 0.960 106 K CB -0.283 32.178 32.500 -0.064 0.000 0.798 106 K HN -0.095 nan 8.250 nan 0.000 0.447 107 V N 0.617 120.420 119.914 -0.185 0.000 3.570 107 V HA -0.214 3.906 4.120 0.000 0.000 0.510 107 V C -0.162 175.850 176.094 -0.137 0.000 0.682 107 V CA 1.061 63.220 62.300 -0.235 0.000 2.063 107 V CB -0.446 31.207 31.823 -0.284 0.000 2.487 107 V HN 0.591 nan 8.190 nan 0.000 0.510 108 D N -0.381 119.948 120.400 -0.118 0.000 2.618 108 D HA 0.442 5.082 4.640 0.000 0.000 0.278 108 D C -0.083 176.178 176.300 -0.065 0.000 1.203 108 D CA 1.256 55.213 54.000 -0.072 0.000 1.073 108 D CB 0.973 41.748 40.800 -0.043 0.000 1.632 108 D HN 1.238 nan 8.370 nan 0.000 0.473 109 V N 0.948 120.824 119.914 -0.063 0.000 3.511 109 V HA -0.121 3.999 4.120 0.000 0.000 0.502 109 V C -0.850 175.218 176.094 -0.043 0.000 0.682 109 V CA 0.590 62.857 62.300 -0.054 0.000 2.051 109 V CB -1.154 30.632 31.823 -0.062 0.000 2.482 109 V HN 0.312 nan 8.190 nan 0.000 0.508 110 T N 3.494 118.022 114.554 -0.043 0.000 3.198 110 T HA 0.594 4.944 4.350 0.000 0.000 0.352 110 T C 0.508 175.179 174.700 -0.048 0.000 1.197 110 T CA 0.103 62.178 62.100 -0.042 0.000 1.427 110 T CB 1.112 69.957 68.868 -0.038 0.000 0.983 110 T HN 1.409 nan 8.240 nan 0.000 0.560 111 G N 1.110 109.884 108.800 -0.045 0.000 2.553 111 G HA2 0.395 4.355 3.960 0.000 0.000 0.278 111 G HA3 0.395 4.355 3.960 0.000 0.000 0.278 111 G C 0.900 175.781 174.900 -0.031 0.000 1.349 111 G CA -0.331 44.744 45.100 -0.042 0.000 1.037 111 G HN 0.397 nan 8.290 nan 0.000 0.508 112 T N -1.122 113.418 114.554 -0.022 0.000 2.623 112 T HA 0.202 4.552 4.350 0.000 0.000 0.254 112 T C 1.374 176.057 174.700 -0.028 0.000 1.075 112 T CA 1.600 63.689 62.100 -0.017 0.000 1.177 112 T CB -0.231 68.632 68.868 -0.007 0.000 0.869 112 T HN 0.579 nan 8.240 nan 0.000 0.403 113 S N -1.231 114.450 115.700 -0.033 0.000 4.335 113 S HA 0.216 4.686 4.470 0.000 0.000 0.258 113 S C -0.334 174.239 174.600 -0.046 0.000 0.994 113 S CA 0.279 58.453 58.200 -0.044 0.000 1.232 113 S CB -0.367 62.801 63.200 -0.054 0.000 1.887 113 S HN 0.456 nan 8.310 nan 0.000 0.421 114 K N -0.227 120.138 120.400 -0.058 0.000 2.782 114 K HA 0.463 4.783 4.320 0.000 0.000 0.193 114 K C 0.723 177.281 176.600 -0.069 0.000 1.592 114 K CA 0.477 56.730 56.287 -0.057 0.000 1.247 114 K CB -0.011 32.451 32.500 -0.063 0.000 1.691 114 K HN 1.578 nan 8.250 nan 0.000 0.605 115 G N 3.554 112.297 108.800 -0.095 0.000 2.434 115 G HA2 -0.203 3.757 3.960 0.000 0.000 0.224 115 G HA3 -0.203 3.757 3.960 0.000 0.000 0.224 115 G C 0.106 174.913 174.900 -0.155 0.000 0.807 115 G CA 0.277 45.307 45.100 -0.117 0.000 1.113 115 G HN 0.146 nan 8.290 nan 0.000 0.327 116 K N 1.223 121.464 120.400 -0.264 0.000 2.063 116 K HA 0.378 4.698 4.320 0.000 0.000 0.204 116 K C 2.204 178.454 176.600 -0.584 0.000 1.039 116 K CA 1.816 57.844 56.287 -0.431 0.000 0.957 116 K CB -0.538 31.586 32.500 -0.627 0.000 0.764 116 K HN 1.778 nan 8.250 nan 0.000 0.447 117 G N 0.638 109.076 108.800 -0.603 0.000 2.130 117 G HA2 -0.301 3.659 3.960 0.000 0.000 0.222 117 G HA3 -0.301 3.659 3.960 0.000 0.000 0.222 117 G C 1.080 175.716 174.900 -0.440 0.000 1.694 117 G CA 0.127 44.985 45.100 -0.403 0.000 1.432 117 G HN 0.144 nan 8.290 nan 0.000 0.476 118 F N 0.955 120.878 119.950 -0.045 0.000 2.024 118 F HA 0.209 4.736 4.527 -0.000 0.000 0.296 118 F C 2.636 178.397 175.800 -0.066 0.000 1.137 118 F CA 3.071 61.045 58.000 -0.044 0.000 1.200 118 F CB -1.337 37.642 39.000 -0.035 0.000 0.954 118 F HN 2.190 nan 8.300 nan 0.000 0.497 119 A N 0.142 122.782 122.820 -0.301 0.000 4.614 119 A HA 0.163 4.483 4.320 0.000 0.000 0.295 119 A C 1.702 179.332 177.584 0.076 0.000 2.112 119 A CA 1.443 53.366 52.037 -0.190 0.000 0.741 119 A CB -2.323 16.516 19.000 -0.267 0.000 1.227 119 A HN 2.636 nan 8.150 nan 0.000 0.382 120 G N -1.746 107.059 108.800 0.009 0.000 2.797 120 G HA2 0.374 4.334 3.960 0.000 0.000 0.686 120 G HA3 0.374 4.334 3.960 0.000 0.000 0.686 120 G C 0.902 175.790 174.900 -0.019 0.000 1.452 120 G CA 1.071 46.195 45.100 0.041 0.000 0.986 120 G HN 2.968 nan 8.290 nan 0.000 0.595 121 T N -1.842 112.708 114.554 -0.007 0.000 2.625 121 T HA 0.438 4.788 4.350 0.000 0.000 0.357 121 T C 1.724 176.466 174.700 0.069 0.000 1.053 121 T CA 1.856 63.922 62.100 -0.056 0.000 1.037 121 T CB 0.805 69.612 68.868 -0.102 0.000 1.123 121 T HN 2.385 nan 8.240 nan 0.000 0.520 122 V N -1.414 118.612 119.914 0.185 0.000 0.497 122 V HA -0.277 3.843 4.120 0.000 0.000 0.072 122 V C 1.701 177.866 176.094 0.118 0.000 2.746 122 V CA 2.485 64.904 62.300 0.197 0.000 3.772 122 V CB -1.989 29.928 31.823 0.156 0.000 1.136 122 V HN 1.182 nan 8.190 nan 0.000 1.139 123 K N -0.379 120.051 120.400 0.050 0.000 2.485 123 K HA 0.150 4.470 4.320 0.000 0.000 0.200 123 K C 1.864 178.393 176.600 -0.118 0.000 1.344 123 K CA 0.343 56.633 56.287 0.005 0.000 0.948 123 K CB 0.254 32.781 32.500 0.046 0.000 1.454 123 K HN 0.310 nan 8.250 nan 0.000 0.502 124 R N -0.299 120.053 120.500 -0.248 0.000 2.189 124 R HA -0.085 4.255 4.340 0.000 0.000 0.223 124 R C 0.203 175.966 176.300 -0.895 0.000 1.092 124 R CA 1.743 57.469 56.100 -0.623 0.000 0.989 124 R CB -0.132 29.745 30.300 -0.705 0.000 0.876 124 R HN 0.388 nan 8.270 nan 0.000 0.457 125 W N -1.159 120.055 121.300 -0.142 0.000 1.479 125 W HA 0.390 5.050 4.660 -0.000 0.000 0.224 125 W C -0.345 176.230 176.519 0.093 0.000 0.799 125 W CA -0.735 56.541 57.345 -0.115 0.000 1.149 125 W CB 0.107 29.305 29.460 -0.437 0.000 0.935 125 W HN 0.037 nan 8.180 nan 0.000 0.454 126 N N 0.710 119.558 118.700 0.247 0.000 2.714 126 N HA -0.235 4.505 4.740 0.000 0.000 0.250 126 N C -0.154 175.583 175.510 0.379 0.000 1.117 126 N CA 0.093 53.294 53.050 0.251 0.000 0.719 126 N CB -1.171 37.438 38.487 0.205 0.000 1.081 126 N HN 0.165 nan 8.380 nan 0.000 0.557 127 F N 1.242 121.285 119.950 0.156 0.000 2.607 127 F HA 0.030 4.557 4.527 0.000 0.000 0.374 127 F C 1.592 177.444 175.800 0.087 0.000 1.104 127 F CA -0.381 57.694 58.000 0.124 0.000 1.296 127 F CB 0.411 39.498 39.000 0.145 0.000 1.085 127 F HN 0.011 nan 8.300 nan 0.000 0.584 128 R N 1.644 122.215 120.500 0.119 0.000 2.594 128 R HA 0.163 4.503 4.340 0.000 0.000 0.272 128 R C -0.591 175.756 176.300 0.079 0.000 1.074 128 R CA -0.123 56.018 56.100 0.068 0.000 1.105 128 R CB 0.770 31.070 30.300 -0.001 0.000 1.008 128 R HN 0.535 nan 8.270 nan 0.000 0.472 129 T N 4.364 118.966 114.554 0.079 0.000 2.767 129 T HA 0.132 4.482 4.350 0.000 0.000 0.288 129 T C -0.589 174.152 174.700 0.069 0.000 0.963 129 T CA -0.723 61.429 62.100 0.087 0.000 1.019 129 T CB 1.184 70.108 68.868 0.092 0.000 0.923 129 T HN 0.476 nan 8.240 nan 0.000 0.468 130 Q N 2.300 122.142 119.800 0.070 0.000 2.307 130 Q HA 0.265 4.605 4.340 0.000 0.000 0.261 130 Q C -0.446 175.610 176.000 0.094 0.000 1.051 130 Q CA -1.041 54.795 55.803 0.055 0.000 0.911 130 Q CB -0.162 28.594 28.738 0.030 0.000 1.227 130 Q HN 0.716 nan 8.270 nan 0.000 0.418 131 D N 2.108 122.558 120.400 0.085 0.000 6.321 131 D HA -0.199 4.441 4.640 0.000 0.000 0.124 131 D C -0.174 176.249 176.300 0.205 0.000 1.040 131 D CA 0.968 55.040 54.000 0.120 0.000 0.707 131 D CB 0.195 41.058 40.800 0.105 0.000 1.390 131 D HN 0.710 nan 8.370 nan 0.000 0.789 132 A N 2.061 125.001 122.820 0.200 0.000 2.604 132 A HA 0.424 4.744 4.320 0.000 0.000 0.248 132 A C 0.842 178.536 177.584 0.184 0.000 1.466 132 A CA 0.615 52.793 52.037 0.235 0.000 1.222 132 A CB -0.415 18.557 19.000 -0.045 0.000 0.945 132 A HN 0.853 nan 8.150 nan 0.000 0.600 133 T N -2.149 112.537 114.554 0.221 0.000 2.691 133 T HA 0.245 4.595 4.350 0.000 0.000 0.273 133 T C -0.558 174.246 174.700 0.174 0.000 2.019 133 T CA -0.039 62.146 62.100 0.141 0.000 0.936 133 T CB -0.037 68.858 68.868 0.046 0.000 2.190 133 T HN 0.504 nan 8.240 nan 0.000 0.409 134 H N 0.281 119.377 119.070 0.043 0.000 2.655 134 H HA -0.216 4.340 4.556 -0.000 0.000 0.313 134 H C 0.883 176.224 175.328 0.022 0.000 1.141 134 H CA 2.385 58.449 56.048 0.027 0.000 1.138 134 H CB -1.543 28.233 29.762 0.022 0.000 1.446 134 H HN 1.615 nan 8.280 nan 0.000 0.415 135 G N 0.006 108.854 108.800 0.080 0.000 2.893 135 G HA2 -0.245 3.715 3.960 0.000 0.000 0.222 135 G HA3 -0.245 3.715 3.960 0.000 0.000 0.222 135 G C -0.155 174.766 174.900 0.035 0.000 1.345 135 G CA 0.603 45.733 45.100 0.050 0.000 1.129 135 G HN 0.772 nan 8.290 nan 0.000 0.560 136 N N -1.147 117.552 118.700 -0.001 0.000 4.654 136 N HA 0.105 4.845 4.740 0.000 0.000 0.343 136 N C -0.817 174.616 175.510 -0.129 0.000 1.678 136 N CA 1.516 54.509 53.050 -0.096 0.000 2.945 136 N CB -0.425 37.978 38.487 -0.138 0.000 0.396 136 N HN 1.524 nan 8.380 nan 0.000 0.828 137 S N 2.277 117.858 115.700 -0.198 0.000 2.653 137 S HA 0.352 4.822 4.470 0.000 0.000 0.268 137 S C -0.317 174.196 174.600 -0.145 0.000 1.153 137 S CA -0.638 57.483 58.200 -0.131 0.000 1.036 137 S CB 1.293 64.457 63.200 -0.060 0.000 1.103 137 S HN 0.721 nan 8.310 nan 0.000 0.466 138 L N 0.293 121.441 121.223 -0.125 0.000 4.269 138 L HA -0.194 4.146 4.340 0.000 0.000 0.431 138 L C 0.363 177.183 176.870 -0.083 0.000 1.139 138 L CA 1.059 55.867 54.840 -0.053 0.000 0.982 138 L CB -3.198 38.853 42.059 -0.014 0.000 1.915 138 L HN 0.688 nan 8.230 nan 0.000 1.015 139 S N -1.282 114.286 115.700 -0.219 0.000 2.300 139 S HA 0.376 4.846 4.470 0.000 0.000 0.172 139 S C 1.090 175.581 174.600 -0.181 0.000 1.484 139 S CA -0.684 57.434 58.200 -0.138 0.000 1.265 139 S CB 0.537 63.683 63.200 -0.090 0.000 1.313 139 S HN 0.346 nan 8.310 nan 0.000 0.387 140 H N 2.598 121.689 119.070 0.035 0.000 2.273 140 H HA 0.131 4.687 4.556 -0.000 0.000 0.317 140 H C 1.037 176.394 175.328 0.048 0.000 1.062 140 H CA 0.692 56.763 56.048 0.037 0.000 1.419 140 H CB 0.152 29.933 29.762 0.031 0.000 1.442 140 H HN 0.409 nan 8.280 nan 0.000 0.542 141 R N 1.674 122.295 120.500 0.201 0.000 2.666 141 R HA 0.461 4.801 4.340 0.000 0.000 0.275 141 R C -0.573 175.806 176.300 0.132 0.000 1.266 141 R CA -0.315 55.873 56.100 0.146 0.000 1.401 141 R CB 0.500 30.873 30.300 0.122 0.000 1.145 141 R HN 0.069 nan 8.270 nan 0.000 0.581 142 V N -1.302 118.689 119.914 0.129 0.000 3.159 142 V HA 0.558 4.678 4.120 0.000 0.000 0.308 142 V C -2.139 174.058 176.094 0.172 0.000 1.190 142 V CA -2.191 60.186 62.300 0.127 0.000 1.037 142 V CB 2.079 33.951 31.823 0.082 0.000 1.060 142 V HN 0.224 nan 8.190 nan 0.000 0.437 143 P HA 0.104 nan 4.420 nan 0.000 0.213 143 P C 0.792 178.191 177.300 0.166 0.000 1.170 143 P CA 2.383 65.641 63.100 0.264 0.000 0.902 143 P CB -0.360 31.458 31.700 0.197 0.000 0.789 144 G N 0.119 108.975 108.800 0.095 0.000 3.144 144 G HA2 0.020 3.980 3.960 0.000 0.000 0.247 144 G HA3 0.020 3.980 3.960 0.000 0.000 0.247 144 G C -0.107 174.811 174.900 0.029 0.000 0.899 144 G CA 0.031 45.157 45.100 0.044 0.000 0.822 144 G HN 0.649 nan 8.290 nan 0.000 0.362 145 S N 0.209 115.922 115.700 0.021 0.000 3.232 145 S HA -0.144 4.326 4.470 0.000 0.000 0.706 145 S C 0.868 175.481 174.600 0.023 0.000 0.765 145 S CA 1.232 59.436 58.200 0.008 0.000 1.402 145 S CB -1.332 61.863 63.200 -0.009 0.000 1.062 145 S HN 2.234 nan 8.310 nan 0.000 0.744 146 I N 2.691 123.271 120.570 0.018 0.000 3.877 146 I HA 0.717 4.887 4.170 0.000 0.000 0.332 146 I C 1.000 177.107 176.117 -0.017 0.000 1.525 146 I CA 0.046 61.361 61.300 0.025 0.000 1.146 146 I CB 0.176 38.195 38.000 0.032 0.000 1.137 146 I HN 0.800 nan 8.210 nan 0.000 0.424 147 G N 0.977 109.757 108.800 -0.034 0.000 2.562 147 G HA2 0.366 4.326 3.960 0.000 0.000 0.190 147 G HA3 0.366 4.326 3.960 0.000 0.000 0.190 147 G C -0.806 174.058 174.900 -0.060 0.000 1.196 147 G CA 0.190 45.240 45.100 -0.084 0.000 0.986 147 G HN 0.246 nan 8.290 nan 0.000 0.512 148 Q N -1.462 118.287 119.800 -0.086 0.000 1.906 148 Q HA 0.422 4.762 4.340 0.000 0.000 0.173 148 Q C -0.074 175.896 176.000 -0.050 0.000 0.547 148 Q CA -0.509 55.265 55.803 -0.048 0.000 0.613 148 Q CB 0.729 29.452 28.738 -0.025 0.000 1.757 148 Q HN 0.437 nan 8.270 nan 0.000 0.235 149 N N -0.581 118.089 118.700 -0.050 0.000 3.600 149 N HA 0.053 4.793 4.740 0.000 0.000 0.348 149 N C 0.533 176.016 175.510 -0.045 0.000 1.649 149 N CA -0.077 52.949 53.050 -0.041 0.000 0.710 149 N CB 1.261 39.734 38.487 -0.023 0.000 2.380 149 N HN 0.382 nan 8.380 nan 0.000 0.631 150 Q N 0.261 120.043 119.800 -0.030 0.000 2.077 150 Q HA -0.140 4.200 4.340 0.000 0.000 0.206 150 Q C 1.150 177.137 176.000 -0.022 0.000 0.989 150 Q CA 2.554 58.341 55.803 -0.027 0.000 0.853 150 Q CB -0.316 28.412 28.738 -0.017 0.000 0.907 150 Q HN 0.653 nan 8.270 nan 0.000 0.418 151 T N 1.193 115.740 114.554 -0.011 0.000 2.592 151 T HA -0.170 4.180 4.350 0.000 0.000 0.267 151 T C -0.814 173.888 174.700 0.003 0.000 1.060 151 T CA 2.051 64.153 62.100 0.004 0.000 1.167 151 T CB -1.044 67.834 68.868 0.017 0.000 0.863 151 T HN 0.435 nan 8.240 nan 0.000 0.431 152 P HA 0.164 nan 4.420 nan 0.000 0.218 152 P C 1.186 178.427 177.300 -0.099 0.000 1.152 152 P CA 1.272 64.337 63.100 -0.058 0.000 0.826 152 P CB -0.336 31.254 31.700 -0.184 0.000 0.790 153 G N 0.063 108.807 108.800 -0.093 0.000 2.200 153 G HA2 -0.310 3.650 3.960 0.000 0.000 0.268 153 G HA3 -0.310 3.650 3.960 0.000 0.000 0.268 153 G C 0.249 175.085 174.900 -0.107 0.000 0.986 153 G CA 1.292 46.344 45.100 -0.079 0.000 0.677 153 G HN 0.616 nan 8.290 nan 0.000 0.532 154 K N -2.950 117.337 120.400 -0.187 0.000 2.395 154 K HA 0.721 5.041 4.320 0.000 0.000 0.272 154 K C -1.466 174.938 176.600 -0.327 0.000 0.984 154 K CA -0.868 55.299 56.287 -0.200 0.000 0.816 154 K CB 1.163 33.575 32.500 -0.147 0.000 1.504 154 K HN 0.335 nan 8.250 nan 0.000 0.375 155 V N 2.030 121.785 119.914 -0.264 0.000 2.376 155 V HA 0.383 4.503 4.120 0.000 0.000 0.287 155 V C -0.839 175.150 176.094 -0.175 0.000 1.015 155 V CA -0.780 61.362 62.300 -0.263 0.000 0.834 155 V CB 0.588 32.343 31.823 -0.112 0.000 1.001 155 V HN 0.523 nan 8.190 nan 0.000 0.428 156 F N 2.791 122.733 119.950 -0.013 0.000 2.628 156 F HA 0.148 4.675 4.527 -0.000 0.000 0.362 156 F C 1.171 176.958 175.800 -0.022 0.000 1.148 156 F CA -0.233 57.757 58.000 -0.018 0.000 1.352 156 F CB 0.199 39.185 39.000 -0.024 0.000 1.081 156 F HN 0.358 nan 8.300 nan 0.000 0.605 157 K N 1.097 121.620 120.400 0.205 0.000 2.401 157 K HA 0.375 4.695 4.320 0.000 0.000 0.278 157 K C 0.956 177.589 176.600 0.055 0.000 1.018 157 K CA 0.725 57.068 56.287 0.094 0.000 0.981 157 K CB 0.280 32.821 32.500 0.069 0.000 0.933 157 K HN 0.890 nan 8.250 nan 0.000 0.477 158 G N 1.728 110.542 108.800 0.022 0.000 2.176 158 G HA2 -0.237 3.723 3.960 0.000 0.000 0.232 158 G HA3 -0.237 3.723 3.960 0.000 0.000 0.232 158 G C 0.043 174.885 174.900 -0.097 0.000 0.986 158 G CA -0.436 44.648 45.100 -0.028 0.000 0.643 158 G HN 0.481 nan 8.290 nan 0.000 0.522 159 K N 1.914 122.288 120.400 -0.042 0.000 2.405 159 K HA 0.032 4.352 4.320 0.000 0.000 0.273 159 K C 0.690 177.164 176.600 -0.209 0.000 1.116 159 K CA 0.464 56.707 56.287 -0.072 0.000 1.155 159 K CB 0.029 32.532 32.500 0.004 0.000 0.858 159 K HN 0.505 nan 8.250 nan 0.000 0.477 160 K N 5.697 125.817 120.400 -0.467 0.000 2.419 160 K HA 0.034 4.354 4.320 0.000 0.000 0.282 160 K C 0.216 176.478 176.600 -0.564 0.000 1.056 160 K CA 0.425 56.026 56.287 -1.142 0.000 1.035 160 K CB -0.060 31.409 32.500 -1.718 0.000 0.921 160 K HN 0.539 nan 8.250 nan 0.000 0.472 161 M N 0.120 119.725 119.600 0.009 0.000 2.363 161 M HA 0.393 4.873 4.480 0.000 0.000 0.256 161 M C -0.630 175.822 176.300 0.252 0.000 1.005 161 M CA -0.732 54.656 55.300 0.145 0.000 0.890 161 M CB 1.278 33.919 32.600 0.068 0.000 2.101 161 M HN 0.641 nan 8.290 nan 0.000 0.476 162 A N 2.153 125.070 122.820 0.162 0.000 6.115 162 A HA 0.255 4.575 4.320 0.000 0.000 0.360 162 A C 0.870 178.481 177.584 0.045 0.000 1.861 162 A CA 1.751 53.827 52.037 0.065 0.000 1.013 162 A CB -2.181 16.859 19.000 0.067 0.000 1.278 162 A HN 3.241 nan 8.150 nan 0.000 0.460 163 G N -2.525 106.280 108.800 0.008 0.000 3.039 163 G HA2 0.427 4.387 3.960 0.000 0.000 0.686 163 G HA3 0.427 4.387 3.960 0.000 0.000 0.686 163 G C -0.363 174.479 174.900 -0.097 0.000 1.066 163 G CA 0.938 46.029 45.100 -0.015 0.000 0.774 163 G HN 2.485 nan 8.290 nan 0.000 0.591 164 Q N 0.521 120.267 119.800 -0.090 0.000 3.237 164 Q HA 0.128 4.468 4.340 0.000 0.000 0.397 164 Q C 0.463 176.335 176.000 -0.213 0.000 1.085 164 Q CA 1.686 57.403 55.803 -0.143 0.000 1.207 164 Q CB 0.158 28.838 28.738 -0.097 0.000 1.109 164 Q HN 1.083 nan 8.270 nan 0.000 0.476 165 M N 4.674 124.096 119.600 -0.297 0.000 2.311 165 M HA 0.605 5.085 4.480 0.000 0.000 0.325 165 M C 0.036 176.172 176.300 -0.273 0.000 1.061 165 M CA 0.710 55.813 55.300 -0.329 0.000 0.957 165 M CB 1.171 33.522 32.600 -0.415 0.000 1.646 165 M HN 0.915 nan 8.290 nan 0.000 0.434 166 G N 3.779 112.450 108.800 -0.215 0.000 2.760 166 G HA2 -0.251 3.709 3.960 0.000 0.000 0.246 166 G HA3 -0.251 3.709 3.960 0.000 0.000 0.246 166 G C -0.290 174.537 174.900 -0.122 0.000 1.359 166 G CA 0.009 45.013 45.100 -0.160 0.000 0.861 166 G HN 1.353 nan 8.290 nan 0.000 0.541 167 N N -1.155 117.490 118.700 -0.092 0.000 2.862 167 N HA -0.058 4.682 4.740 0.000 0.000 0.246 167 N C -0.538 174.942 175.510 -0.051 0.000 1.111 167 N CA 2.243 55.253 53.050 -0.066 0.000 0.688 167 N CB -0.962 37.484 38.487 -0.068 0.000 1.018 167 N HN 1.415 nan 8.380 nan 0.000 0.556 168 E N -1.707 118.464 120.200 -0.049 0.000 2.347 168 E HA 0.506 4.856 4.350 0.000 0.000 0.285 168 E C 0.696 177.277 176.600 -0.032 0.000 0.925 168 E CA -0.815 55.563 56.400 -0.037 0.000 0.779 168 E CB 0.772 30.449 29.700 -0.039 0.000 1.233 168 E HN 0.090 nan 8.360 nan 0.000 0.414 169 R N 0.704 121.190 120.500 -0.023 0.000 2.324 169 R HA -0.324 4.016 4.340 0.000 0.000 0.178 169 R C 0.256 176.540 176.300 -0.027 0.000 0.964 169 R CA 2.923 59.010 56.100 -0.022 0.000 0.234 169 R CB -2.065 28.223 30.300 -0.019 0.000 0.616 169 R HN 1.265 nan 8.270 nan 0.000 0.229 170 V N -1.589 118.309 119.914 -0.027 0.000 4.591 170 V HA -0.250 3.870 4.120 0.000 0.000 0.449 170 V C 0.355 176.432 176.094 -0.028 0.000 0.685 170 V CA 1.345 63.628 62.300 -0.028 0.000 1.751 170 V CB -1.337 30.466 31.823 -0.035 0.000 2.089 170 V HN 0.628 nan 8.190 nan 0.000 0.491 171 T N 2.883 117.422 114.554 -0.025 0.000 2.900 171 T HA 0.709 5.059 4.350 0.000 0.000 0.326 171 T C 0.821 175.504 174.700 -0.028 0.000 1.145 171 T CA 0.453 62.536 62.100 -0.027 0.000 0.963 171 T CB 1.552 70.406 68.868 -0.024 0.000 1.512 171 T HN 1.086 nan 8.240 nan 0.000 0.552 172 V N -0.936 118.960 119.914 -0.030 0.000 3.219 172 V HA 0.338 4.458 4.120 0.000 0.000 0.214 172 V C -0.009 176.066 176.094 -0.031 0.000 1.433 172 V CA -0.061 62.221 62.300 -0.031 0.000 1.301 172 V CB -0.506 31.295 31.823 -0.037 0.000 1.160 172 V HN 1.010 nan 8.190 nan 0.000 0.505 173 Q N 0.017 119.796 119.800 -0.035 0.000 3.166 173 Q HA -0.129 4.211 4.340 0.000 0.000 0.025 173 Q C 0.323 176.298 176.000 -0.042 0.000 1.692 173 Q CA 0.478 56.260 55.803 -0.036 0.000 0.233 173 Q CB -0.813 27.910 28.738 -0.026 0.000 1.400 173 Q HN 0.663 nan 8.270 nan 0.000 0.320 174 S N -0.741 114.933 115.700 -0.045 0.000 3.525 174 S HA -0.240 4.230 4.470 0.000 0.000 0.629 174 S C -0.821 173.743 174.600 -0.061 0.000 2.621 174 S CA 1.166 59.338 58.200 -0.047 0.000 3.752 174 S CB -0.663 62.516 63.200 -0.036 0.000 0.260 174 S HN 1.604 nan 8.310 nan 0.000 1.214 175 L N 0.274 121.465 121.223 -0.055 0.000 2.445 175 L HA -0.081 4.259 4.340 0.000 0.000 0.598 175 L C -0.642 176.186 176.870 -0.070 0.000 1.000 175 L CA 0.557 55.361 54.840 -0.061 0.000 1.297 175 L CB -1.187 40.831 42.059 -0.068 0.000 1.925 175 L HN 0.672 nan 8.230 nan 0.000 0.950 176 D N 2.873 123.238 120.400 -0.058 0.000 2.389 176 D HA 0.408 5.048 4.640 0.000 0.000 0.247 176 D C 0.549 176.812 176.300 -0.061 0.000 1.128 176 D CA -0.320 53.647 54.000 -0.056 0.000 0.884 176 D CB 1.301 42.077 40.800 -0.041 0.000 1.194 176 D HN 0.351 nan 8.370 nan 0.000 0.441 177 V N 0.355 120.229 119.914 -0.066 0.000 2.715 177 V HA 0.105 4.225 4.120 0.000 0.000 0.299 177 V C 1.028 177.101 176.094 -0.035 0.000 1.054 177 V CA -0.496 61.768 62.300 -0.060 0.000 1.077 177 V CB 1.040 32.826 31.823 -0.061 0.000 0.972 177 V HN 0.410 nan 8.190 nan 0.000 0.484 178 V N 2.701 122.598 119.914 -0.029 0.000 3.013 178 V HA 0.359 4.479 4.120 0.000 0.000 0.238 178 V C 0.754 176.845 176.094 -0.006 0.000 1.161 178 V CA 0.543 62.831 62.300 -0.019 0.000 1.170 178 V CB -0.138 31.668 31.823 -0.028 0.000 0.917 178 V HN 0.912 nan 8.190 nan 0.000 0.478 179 R N -0.024 120.476 120.500 0.000 0.000 2.604 179 R HA 0.538 4.878 4.340 0.000 0.000 0.281 179 R C -1.011 175.308 176.300 0.032 0.000 1.020 179 R CA -0.171 55.937 56.100 0.014 0.000 0.899 179 R CB 2.392 32.697 30.300 0.009 0.000 1.205 179 R HN 0.064 nan 8.270 nan 0.000 0.450 180 V N -0.580 119.360 119.914 0.044 0.000 3.070 180 V HA 0.056 4.176 4.120 0.000 0.000 0.345 180 V C 0.234 176.354 176.094 0.042 0.000 1.403 180 V CA -0.526 61.817 62.300 0.071 0.000 1.155 180 V CB 0.160 32.041 31.823 0.097 0.000 1.140 180 V HN 0.603 nan 8.190 nan 0.000 0.505 181 D N 2.673 123.090 120.400 0.029 0.000 2.402 181 D HA 0.291 4.931 4.640 0.000 0.000 0.268 181 D C 0.748 177.056 176.300 0.014 0.000 1.294 181 D CA 0.861 54.872 54.000 0.018 0.000 0.945 181 D CB 0.952 41.761 40.800 0.015 0.000 1.112 181 D HN 0.488 nan 8.370 nan 0.000 0.517 182 A N 3.937 126.761 122.820 0.006 0.000 2.645 182 A HA 0.444 4.764 4.320 0.000 0.000 0.245 182 A C 1.068 178.653 177.584 0.003 0.000 1.758 182 A CA 0.579 52.616 52.037 0.000 0.000 0.850 182 A CB -0.138 18.856 19.000 -0.011 0.000 1.656 182 A HN 0.699 nan 8.150 nan 0.000 0.641 183 E N -2.610 117.590 120.200 0.001 0.000 4.584 183 E HA -0.294 4.056 4.350 0.000 0.000 0.282 183 E C 1.116 177.719 176.600 0.006 0.000 0.747 183 E CA 2.062 58.464 56.400 0.003 0.000 1.563 183 E CB -0.873 28.830 29.700 0.004 0.000 1.779 183 E HN 0.738 nan 8.360 nan 0.000 0.408 184 R N -0.459 120.045 120.500 0.007 0.000 2.513 184 R HA 0.289 4.629 4.340 0.000 0.000 0.245 184 R C -0.075 176.230 176.300 0.009 0.000 0.908 184 R CA 0.151 56.256 56.100 0.009 0.000 1.023 184 R CB 0.241 30.547 30.300 0.010 0.000 1.338 184 R HN 0.028 nan 8.270 nan 0.000 0.575 185 N N 1.084 119.788 118.700 0.008 0.000 2.780 185 N HA -0.134 4.606 4.740 0.000 0.000 0.247 185 N C -1.188 174.332 175.510 0.016 0.000 1.076 185 N CA 0.608 53.663 53.050 0.008 0.000 0.688 185 N CB -1.174 37.316 38.487 0.005 0.000 0.957 185 N HN 0.101 nan 8.380 nan 0.000 0.551 186 L N 0.463 121.698 121.223 0.020 0.000 2.343 186 L HA 0.646 4.986 4.340 0.000 0.000 0.275 186 L C 0.202 177.095 176.870 0.038 0.000 1.056 186 L CA -0.564 54.290 54.840 0.023 0.000 0.804 186 L CB 1.270 43.338 42.059 0.015 0.000 1.203 186 L HN 0.273 nan 8.230 nan 0.000 0.440 187 L N 3.872 125.117 121.223 0.036 0.000 2.446 187 L HA 0.512 4.852 4.340 0.000 0.000 0.268 187 L C -1.406 175.468 176.870 0.006 0.000 0.975 187 L CA -0.091 54.776 54.840 0.045 0.000 0.848 187 L CB 1.206 43.314 42.059 0.082 0.000 1.225 187 L HN 0.354 nan 8.230 nan 0.000 0.410 188 L N 6.300 127.521 121.223 -0.004 0.000 2.265 188 L HA 0.648 4.988 4.340 0.000 0.000 0.289 188 L C 0.139 176.985 176.870 -0.040 0.000 1.033 188 L CA -0.902 53.925 54.840 -0.022 0.000 0.814 188 L CB 1.452 43.500 42.059 -0.019 0.000 1.203 188 L HN 0.487 nan 8.230 nan 0.000 0.423 189 V N 0.280 120.164 119.914 -0.051 0.000 3.302 189 V HA 0.513 4.633 4.120 0.000 0.000 0.316 189 V C 1.230 177.290 176.094 -0.056 0.000 1.111 189 V CA -0.838 61.424 62.300 -0.064 0.000 1.029 189 V CB 1.734 33.511 31.823 -0.076 0.000 1.170 189 V HN 0.580 nan 8.190 nan 0.000 0.452 190 K N 1.084 121.449 120.400 -0.057 0.000 1.971 190 K HA 0.093 4.413 4.320 0.000 0.000 0.221 190 K C 0.749 177.318 176.600 -0.052 0.000 1.050 190 K CA 1.947 58.203 56.287 -0.052 0.000 0.967 190 K CB -0.819 31.652 32.500 -0.049 0.000 0.733 190 K HN 1.279 nan 8.250 nan 0.000 0.445 191 G N -2.496 106.275 108.800 -0.048 0.000 2.633 191 G HA2 0.477 4.437 3.960 0.000 0.000 0.299 191 G HA3 0.477 4.437 3.960 0.000 0.000 0.299 191 G C -1.441 173.435 174.900 -0.040 0.000 1.501 191 G CA -0.030 45.044 45.100 -0.045 0.000 0.887 191 G HN 0.474 nan 8.290 nan 0.000 0.561 192 A N -0.985 121.813 122.820 -0.037 0.000 1.446 192 A HA 0.345 4.665 4.320 0.000 0.000 0.246 192 A C 0.474 178.037 177.584 -0.036 0.000 0.985 192 A CA 1.090 53.107 52.037 -0.034 0.000 0.553 192 A CB -1.481 17.501 19.000 -0.030 0.000 1.493 192 A HN 2.498 nan 8.150 nan 0.000 0.195 193 V N 1.794 121.686 119.914 -0.036 0.000 2.914 193 V HA 0.894 5.014 4.120 0.000 0.000 0.314 193 V C -0.608 175.465 176.094 -0.035 0.000 1.084 193 V CA -1.159 61.118 62.300 -0.038 0.000 0.963 193 V CB 1.433 33.230 31.823 -0.043 0.000 1.025 193 V HN 0.868 nan 8.190 nan 0.000 0.432 194 P HA -0.166 nan 4.420 nan 0.000 0.222 194 P C 1.041 178.321 177.300 -0.032 0.000 0.846 194 P CA 2.074 65.153 63.100 -0.035 0.000 1.068 194 P CB -0.743 30.936 31.700 -0.036 0.000 0.669 195 G N -0.358 108.423 108.800 -0.032 0.000 2.561 195 G HA2 0.042 4.002 3.960 0.000 0.000 0.360 195 G HA3 0.042 4.002 3.960 0.000 0.000 0.360 195 G C 0.309 175.195 174.900 -0.023 0.000 1.328 195 G CA 1.062 46.146 45.100 -0.027 0.000 0.918 195 G HN 1.088 nan 8.290 nan 0.000 0.542 196 A N -2.160 120.649 122.820 -0.018 0.000 2.716 196 A HA 0.666 4.986 4.320 0.000 0.000 0.206 196 A C 0.517 178.095 177.584 -0.009 0.000 1.811 196 A CA 1.059 53.088 52.037 -0.014 0.000 1.537 196 A CB -0.492 18.500 19.000 -0.014 0.000 0.975 196 A HN 2.661 nan 8.150 nan 0.000 0.698 197 T N -1.100 113.448 114.554 -0.011 0.000 0.548 197 T HA 0.316 4.666 4.350 0.000 0.000 0.773 197 T C 1.903 176.601 174.700 -0.003 0.000 0.992 197 T CA 1.704 63.800 62.100 -0.007 0.000 4.072 197 T CB -1.142 67.724 68.868 -0.004 0.000 2.300 197 T HN 2.450 nan 8.240 nan 0.000 0.397 198 G N 1.940 110.739 108.800 -0.002 0.000 2.353 198 G HA2 -0.290 3.670 3.960 0.000 0.000 0.258 198 G HA3 -0.290 3.670 3.960 0.000 0.000 0.258 198 G C 0.422 175.324 174.900 0.004 0.000 1.013 198 G CA 0.782 45.885 45.100 0.004 0.000 0.622 198 G HN 2.404 nan 8.290 nan 0.000 0.535 199 S N 1.463 117.163 115.700 -0.001 0.000 2.549 199 S HA 0.453 4.923 4.470 0.000 0.000 0.283 199 S C -0.053 174.535 174.600 -0.019 0.000 1.320 199 S CA -0.240 57.959 58.200 -0.001 0.000 1.058 199 S CB 1.484 64.680 63.200 -0.006 0.000 0.882 199 S HN 0.311 nan 8.310 nan 0.000 0.498 200 D N 1.950 122.341 120.400 -0.015 0.000 2.399 200 D HA 0.473 5.113 4.640 0.000 0.000 0.241 200 D C -0.127 176.109 176.300 -0.107 0.000 1.133 200 D CA 0.131 54.083 54.000 -0.080 0.000 0.890 200 D CB 0.743 41.502 40.800 -0.068 0.000 1.201 200 D HN 0.649 nan 8.370 nan 0.000 0.432 201 L N -1.090 120.032 121.223 -0.167 0.000 2.611 201 L HA 0.426 4.766 4.340 0.000 0.000 0.260 201 L C -0.795 175.988 176.870 -0.145 0.000 0.924 201 L CA -0.968 53.792 54.840 -0.134 0.000 0.901 201 L CB 0.443 42.455 42.059 -0.079 0.000 1.369 201 L HN 0.037 nan 8.230 nan 0.000 0.415 202 I N 2.016 122.512 120.570 -0.124 0.000 3.138 202 I HA 0.479 4.649 4.170 0.000 0.000 0.288 202 I C 0.583 176.709 176.117 0.015 0.000 1.148 202 I CA -0.096 61.186 61.300 -0.030 0.000 1.315 202 I CB 1.394 39.389 38.000 -0.008 0.000 1.426 202 I HN 0.571 nan 8.210 nan 0.000 0.615 203 V N 4.705 124.674 119.914 0.092 0.000 2.811 203 V HA 0.234 4.354 4.120 0.000 0.000 0.266 203 V C -0.486 175.616 176.094 0.014 0.000 0.872 203 V CA -0.618 61.687 62.300 0.008 0.000 0.992 203 V CB 0.080 31.887 31.823 -0.027 0.000 1.016 203 V HN 0.731 nan 8.190 nan 0.000 0.496 204 K N 5.469 125.904 120.400 0.058 0.000 2.143 204 K HA 0.547 4.867 4.320 0.000 0.000 0.272 204 K C -2.609 173.966 176.600 -0.042 0.000 1.001 204 K CA -2.044 54.291 56.287 0.081 0.000 0.915 204 K CB 1.901 34.505 32.500 0.173 0.000 1.047 204 K HN 0.358 nan 8.250 nan 0.000 0.458 205 P HA -0.028 nan 4.420 nan 0.000 0.265 205 P C -0.616 176.660 177.300 -0.040 0.000 1.222 205 P CA -0.001 63.051 63.100 -0.080 0.000 0.767 205 P CB 0.235 31.926 31.700 -0.016 0.000 0.801 206 A N 4.423 127.207 122.820 -0.060 0.000 2.610 206 A HA -0.105 4.215 4.320 0.000 0.000 0.250 206 A C 1.688 179.261 177.584 -0.018 0.000 0.978 206 A CA 0.182 52.196 52.037 -0.038 0.000 0.827 206 A CB -0.424 18.549 19.000 -0.045 0.000 0.867 206 A HN 0.454 nan 8.150 nan 0.000 0.495 207 V N 2.775 122.683 119.914 -0.010 0.000 2.490 207 V HA -0.134 3.986 4.120 0.000 0.000 0.250 207 V C 1.374 177.464 176.094 -0.006 0.000 1.061 207 V CA 2.211 64.509 62.300 -0.003 0.000 1.064 207 V CB -0.713 31.110 31.823 -0.001 0.000 0.670 207 V HN 0.786 nan 8.190 nan 0.000 0.461 208 K N 0.102 120.495 120.400 -0.011 0.000 2.144 208 K HA 0.574 4.894 4.320 0.000 0.000 0.270 208 K C 0.384 176.975 176.600 -0.014 0.000 1.005 208 K CA 0.337 56.617 56.287 -0.011 0.000 0.932 208 K CB 1.051 33.544 32.500 -0.013 0.000 1.021 208 K HN 0.302 nan 8.250 nan 0.000 0.462 209 A N 0.000 122.813 122.820 -0.011 0.000 2.254 209 A HA 0.000 4.320 4.320 0.000 0.000 0.244 209 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 209 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486