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 2waw_1_A DATA FIRST_RESID 2 DATA SEQUENCE LRSRVTGVVL AAGYSRRLGT PKQLLPLGDT TLLGATLAMA RRCPFDQLIV DATA SEQUENCE TLGGAADEVL EKVELDGLDI VLVDDAGLGX SSSLKSALTW VDPTAEGIVL DATA SEQUENCE MLGDQPGITA SAVASLIAGG RGATIAVCEY ANGIGHPFWV SRGVFGDLAE DATA SEQUENCE LHGDKGVWRL IESGRHGVRR IRVDADVPLD VDTWDDYERL LASVVRLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.886 176.870 0.026 0.000 1.165 2 L CA 0.000 54.850 54.840 0.017 0.000 0.813 2 L CB 0.000 42.064 42.059 0.009 0.000 0.961 3 R N 0.657 121.178 120.500 0.034 0.000 2.640 3 R HA 0.111 4.110 4.340 -0.567 0.000 0.270 3 R C 1.269 177.603 176.300 0.056 0.000 1.024 3 R CA 0.652 56.782 56.100 0.050 0.000 1.085 3 R CB 0.801 31.132 30.300 0.052 0.000 0.963 3 R HN 0.676 nan 8.270 nan 0.000 0.426 4 S N 2.535 118.283 115.700 0.080 0.000 2.478 4 S HA -0.033 4.097 4.470 -0.567 0.000 0.222 4 S C 0.563 175.239 174.600 0.126 0.000 1.008 4 S CA -0.205 58.053 58.200 0.095 0.000 0.928 4 S CB 0.130 63.404 63.200 0.124 0.000 0.781 4 S HN 0.731 nan 8.310 nan 0.000 0.518 5 R N -0.128 120.451 120.500 0.132 0.000 3.525 5 R HA -0.100 3.899 4.340 -0.567 0.000 0.276 5 R C -1.252 175.180 176.300 0.220 0.000 1.116 5 R CA 0.571 56.760 56.100 0.149 0.000 0.745 5 R CB -2.517 27.857 30.300 0.123 0.000 1.185 5 R HN 0.399 nan 8.270 nan 0.000 0.454 6 V N 0.119 120.185 119.914 0.253 0.000 2.588 6 V HA 0.352 4.132 4.120 -0.567 0.000 0.304 6 V C 0.436 176.673 176.094 0.238 0.000 1.042 6 V CA -0.566 61.933 62.300 0.331 0.000 0.877 6 V CB 2.366 34.481 31.823 0.487 0.000 0.996 6 V HN 0.107 nan 8.190 nan 0.000 0.425 7 T N 3.396 118.009 114.554 0.099 0.000 2.767 7 T HA 0.565 4.575 4.350 -0.567 0.000 0.284 7 T C 0.409 174.862 174.700 -0.413 0.000 0.973 7 T CA -0.209 61.840 62.100 -0.086 0.000 0.996 7 T CB 1.407 70.246 68.868 -0.048 0.000 0.927 7 T HN 0.961 nan 8.240 nan 0.000 0.456 8 G N 1.507 109.719 108.800 -0.981 0.000 2.395 8 G HA2 0.543 4.163 3.960 -0.567 0.000 0.283 8 G HA3 0.543 4.163 3.960 -0.567 0.000 0.283 8 G C -0.896 173.646 174.900 -0.596 0.000 1.178 8 G CA -0.380 43.857 45.100 -1.439 0.000 0.837 8 G HN 0.644 nan 8.290 nan 0.000 0.518 9 V N 2.564 122.244 119.914 -0.390 0.000 2.447 9 V HA 0.259 4.039 4.120 -0.567 0.000 0.292 9 V C -0.264 175.730 176.094 -0.166 0.000 1.021 9 V CA -0.691 61.467 62.300 -0.237 0.000 0.850 9 V CB 1.686 33.389 31.823 -0.200 0.000 1.005 9 V HN 0.540 nan 8.190 nan 0.000 0.426 10 V N 6.593 126.423 119.914 -0.140 0.000 2.333 10 V HA 0.381 4.160 4.120 -0.567 0.000 0.274 10 V C 0.076 176.109 176.094 -0.102 0.000 1.028 10 V CA -0.378 61.861 62.300 -0.102 0.000 0.851 10 V CB 1.374 33.154 31.823 -0.072 0.000 1.000 10 V HN 0.652 nan 8.190 nan 0.000 0.456 11 L N 4.920 126.084 121.223 -0.099 0.000 2.283 11 L HA 0.547 4.547 4.340 -0.567 0.000 0.287 11 L C 0.813 177.651 176.870 -0.052 0.000 1.073 11 L CA 0.063 54.861 54.840 -0.069 0.000 0.822 11 L CB 0.849 42.876 42.059 -0.052 0.000 1.186 11 L HN 0.742 nan 8.230 nan 0.000 0.436 12 A N 3.138 125.939 122.820 -0.032 0.000 2.594 12 A HA 0.648 4.627 4.320 -0.567 0.000 0.292 12 A C 0.354 177.943 177.584 0.008 0.000 1.026 12 A CA -0.142 51.884 52.037 -0.018 0.000 0.983 12 A CB 0.450 19.424 19.000 -0.043 0.000 1.233 12 A HN 0.610 nan 8.150 nan 0.000 0.519 13 A N 0.093 122.939 122.820 0.043 0.000 2.260 13 A HA 0.714 4.694 4.320 -0.567 0.000 0.314 13 A C 1.045 178.664 177.584 0.058 0.000 1.257 13 A CA 0.371 52.423 52.037 0.026 0.000 0.871 13 A CB -0.151 18.846 19.000 -0.004 0.000 1.166 13 A HN 2.170 nan 8.150 nan 0.000 0.522 14 G N 1.532 110.331 108.800 -0.002 0.000 2.569 14 G HA2 -0.134 3.486 3.960 -0.567 0.000 0.259 14 G HA3 -0.134 3.486 3.960 -0.567 0.000 0.259 14 G C 0.178 175.110 174.900 0.053 0.000 1.263 14 G CA 0.513 45.570 45.100 -0.071 0.000 0.928 14 G HN 2.030 nan 8.290 nan 0.000 0.572 15 Y N -1.450 118.847 120.300 -0.005 0.000 3.589 15 Y HA -0.091 4.119 4.550 -0.568 0.000 0.218 15 Y C 1.806 177.705 175.900 -0.003 0.000 1.234 15 Y CA 1.511 59.610 58.100 -0.001 0.000 1.576 15 Y CB -1.857 36.602 38.460 -0.002 0.000 1.487 15 Y HN 1.089 nan 8.280 nan 0.000 0.616 16 S N -1.462 114.286 115.700 0.080 0.000 2.780 16 S HA 0.247 4.376 4.470 -0.567 0.000 0.248 16 S C 1.622 176.251 174.600 0.048 0.000 1.036 16 S CA -0.161 58.075 58.200 0.060 0.000 1.061 16 S CB 0.211 63.431 63.200 0.034 0.000 1.037 16 S HN 0.464 nan 8.310 nan 0.000 0.584 17 R N 1.016 121.537 120.500 0.035 0.000 2.096 17 R HA 0.055 4.054 4.340 -0.567 0.000 0.235 17 R C 1.960 178.287 176.300 0.045 0.000 1.127 17 R CA 0.997 57.113 56.100 0.027 0.000 0.968 17 R CB -0.119 30.187 30.300 0.010 0.000 0.861 17 R HN 0.197 nan 8.270 nan 0.000 0.440 18 R N 0.443 120.982 120.500 0.065 0.000 2.115 18 R HA -0.007 3.992 4.340 -0.567 0.000 0.230 18 R C 2.149 178.519 176.300 0.116 0.000 1.111 18 R CA 0.752 56.900 56.100 0.080 0.000 0.976 18 R CB -0.464 29.888 30.300 0.087 0.000 0.870 18 R HN 0.204 nan 8.270 nan 0.000 0.445 19 L N -0.380 120.925 121.223 0.137 0.000 2.141 19 L HA -0.010 3.990 4.340 -0.567 0.000 0.209 19 L C 1.393 178.361 176.870 0.163 0.000 1.094 19 L CA 1.961 56.937 54.840 0.227 0.000 0.763 19 L CB -1.356 40.814 42.059 0.185 0.000 0.908 19 L HN 0.473 nan 8.230 nan 0.000 0.437 20 G N -0.319 108.530 108.800 0.082 0.000 2.143 20 G HA2 -0.264 3.356 3.960 -0.567 0.000 0.249 20 G HA3 -0.264 3.356 3.960 -0.567 0.000 0.249 20 G C 0.446 175.364 174.900 0.030 0.000 0.981 20 G CA 0.675 45.795 45.100 0.033 0.000 0.665 20 G HN 0.478 nan 8.290 nan 0.000 0.528 21 T N -0.583 114.003 114.554 0.054 0.000 2.886 21 T HA 0.565 4.574 4.350 -0.567 0.000 0.330 21 T C -3.184 171.531 174.700 0.025 0.000 1.488 21 T CA -0.594 61.530 62.100 0.040 0.000 1.054 21 T CB 2.043 70.952 68.868 0.068 0.000 1.348 21 T HN -0.044 nan 8.240 nan 0.000 0.489 22 P HA 0.202 nan 4.420 nan 0.000 0.265 22 P C 0.549 177.825 177.300 -0.039 0.000 1.222 22 P CA -0.146 62.946 63.100 -0.013 0.000 0.767 22 P CB 0.265 31.955 31.700 -0.016 0.000 0.801 23 K N 3.253 123.626 120.400 -0.045 0.000 2.209 23 K HA -0.225 3.755 4.320 -0.567 0.000 0.204 23 K C 1.059 177.593 176.600 -0.110 0.000 1.048 23 K CA 1.426 57.649 56.287 -0.107 0.000 0.940 23 K CB -0.311 32.141 32.500 -0.081 0.000 0.729 23 K HN 0.189 nan 8.250 nan 0.000 0.451 24 Q N 1.095 120.857 119.800 -0.063 0.000 2.181 24 Q HA -0.021 3.979 4.340 -0.567 0.000 0.205 24 Q C 1.747 177.712 176.000 -0.058 0.000 0.980 24 Q CA 1.384 57.155 55.803 -0.053 0.000 0.862 24 Q CB -0.165 28.551 28.738 -0.036 0.000 0.905 24 Q HN 0.394 nan 8.270 nan 0.000 0.429 25 L N -0.359 120.826 121.223 -0.064 0.000 2.607 25 L HA 0.194 4.194 4.340 -0.567 0.000 0.228 25 L C -0.058 176.767 176.870 -0.075 0.000 1.123 25 L CA -0.436 54.372 54.840 -0.053 0.000 0.890 25 L CB 0.016 42.055 42.059 -0.032 0.000 1.103 25 L HN 0.119 nan 8.230 nan 0.000 0.468 26 L N 2.010 123.139 121.223 -0.156 0.000 2.540 26 L HA 0.052 4.051 4.340 -0.567 0.000 0.276 26 L C -1.971 174.850 176.870 -0.083 0.000 1.212 26 L CA -1.547 53.134 54.840 -0.265 0.000 0.893 26 L CB -0.248 41.368 42.059 -0.739 0.000 1.138 26 L HN -0.204 nan 8.230 nan 0.000 0.491 27 P HA 0.065 nan 4.420 nan 0.000 0.265 27 P C -0.742 176.650 177.300 0.153 0.000 1.193 27 P CA -0.043 63.112 63.100 0.091 0.000 0.765 27 P CB 0.647 32.419 31.700 0.119 0.000 0.823 28 L N 3.883 125.158 121.223 0.087 0.000 2.514 28 L HA 0.500 4.500 4.340 -0.567 0.000 0.257 28 L C 0.711 177.599 176.870 0.031 0.000 1.101 28 L CA 0.527 55.409 54.840 0.069 0.000 0.911 28 L CB 0.300 42.396 42.059 0.062 0.000 1.162 28 L HN 0.700 nan 8.230 nan 0.000 0.477 29 G N 3.060 111.874 108.800 0.023 0.000 2.561 29 G HA2 -0.388 3.232 3.960 -0.567 0.000 0.289 29 G HA3 -0.388 3.232 3.960 -0.567 0.000 0.289 29 G C 0.458 175.368 174.900 0.017 0.000 1.169 29 G CA 0.524 45.631 45.100 0.013 0.000 0.980 29 G HN 0.780 nan 8.290 nan 0.000 0.550 30 D N 0.689 121.096 120.400 0.012 0.000 2.349 30 D HA 0.278 4.577 4.640 -0.567 0.000 0.224 30 D C 1.090 177.397 176.300 0.012 0.000 1.029 30 D CA 1.730 55.737 54.000 0.012 0.000 0.879 30 D CB 0.267 41.072 40.800 0.008 0.000 0.906 30 D HN 0.686 nan 8.370 nan 0.000 0.528 31 T N -1.089 113.473 114.554 0.014 0.000 2.626 31 T HA 0.523 4.532 4.350 -0.567 0.000 0.279 31 T C -0.745 173.963 174.700 0.015 0.000 0.983 31 T CA -0.125 61.982 62.100 0.011 0.000 1.059 31 T CB 1.272 70.144 68.868 0.007 0.000 1.396 31 T HN 0.158 nan 8.240 nan 0.000 0.519 32 T N 0.318 114.876 114.554 0.007 0.000 2.937 32 T HA 0.501 4.511 4.350 -0.567 0.000 0.283 32 T C 1.206 175.905 174.700 -0.002 0.000 1.012 32 T CA -0.655 61.446 62.100 0.000 0.000 0.997 32 T CB 0.936 69.797 68.868 -0.013 0.000 1.136 32 T HN 0.391 nan 8.240 nan 0.000 0.551 33 L N 0.582 121.796 121.223 -0.015 0.000 2.017 33 L HA 0.082 4.082 4.340 -0.567 0.000 0.208 33 L C 2.206 179.062 176.870 -0.022 0.000 1.073 33 L CA 1.680 56.511 54.840 -0.015 0.000 0.745 33 L CB -1.342 40.692 42.059 -0.042 0.000 0.894 33 L HN 0.748 nan 8.230 nan 0.000 0.432 34 L N -0.134 121.071 121.223 -0.030 0.000 2.083 34 L HA 0.016 4.015 4.340 -0.567 0.000 0.209 34 L C 2.326 179.185 176.870 -0.017 0.000 1.083 34 L CA 1.995 56.818 54.840 -0.028 0.000 0.752 34 L CB -1.397 40.642 42.059 -0.032 0.000 0.899 34 L HN 0.322 nan 8.230 nan 0.000 0.433 35 G N -1.033 107.760 108.800 -0.012 0.000 2.442 35 G HA2 -0.273 3.347 3.960 -0.567 0.000 0.219 35 G HA3 -0.273 3.347 3.960 -0.567 0.000 0.219 35 G C 1.597 176.497 174.900 -0.001 0.000 1.141 35 G CA 0.823 45.920 45.100 -0.005 0.000 0.763 35 G HN 0.629 nan 8.290 nan 0.000 0.554 36 A N 0.251 123.070 122.820 -0.002 0.000 1.898 36 A HA 0.006 3.985 4.320 -0.567 0.000 0.216 36 A C 2.538 180.123 177.584 0.001 0.000 1.181 36 A CA 2.400 54.437 52.037 0.000 0.000 0.620 36 A CB -0.909 18.092 19.000 0.000 0.000 0.819 36 A HN 0.289 nan 8.150 nan 0.000 0.442 37 T N 0.577 115.128 114.554 -0.004 0.000 2.746 37 T HA -0.074 3.936 4.350 -0.567 0.000 0.267 37 T C 1.775 176.484 174.700 0.015 0.000 1.039 37 T CA 1.478 63.578 62.100 -0.000 0.000 1.142 37 T CB -0.355 68.503 68.868 -0.016 0.000 0.866 37 T HN 0.364 nan 8.240 nan 0.000 0.444 38 L N 0.666 121.896 121.223 0.011 0.000 2.156 38 L HA 0.022 4.021 4.340 -0.567 0.000 0.208 38 L C 3.067 179.956 176.870 0.030 0.000 1.095 38 L CA 0.824 55.678 54.840 0.024 0.000 0.770 38 L CB -0.726 41.339 42.059 0.010 0.000 0.914 38 L HN 0.234 nan 8.230 nan 0.000 0.439 39 A N 0.136 122.967 122.820 0.018 0.000 1.917 39 A HA -0.282 3.698 4.320 -0.567 0.000 0.219 39 A C 2.359 179.953 177.584 0.017 0.000 1.182 39 A CA 2.102 54.149 52.037 0.016 0.000 0.633 39 A CB -0.536 18.469 19.000 0.009 0.000 0.819 39 A HN 0.377 nan 8.150 nan 0.000 0.448 40 M N -0.081 119.530 119.600 0.019 0.000 2.156 40 M HA -0.051 4.088 4.480 -0.567 0.000 0.264 40 M C 2.250 178.566 176.300 0.027 0.000 1.067 40 M CA 2.033 57.343 55.300 0.015 0.000 1.131 40 M CB -1.012 31.598 32.600 0.017 0.000 1.368 40 M HN 0.398 nan 8.290 nan 0.000 0.416 41 A N 0.718 123.583 122.820 0.075 0.000 1.933 41 A HA -0.182 3.797 4.320 -0.567 0.000 0.218 41 A C 2.163 179.837 177.584 0.150 0.000 1.175 41 A CA 1.639 53.781 52.037 0.176 0.000 0.628 41 A CB -0.697 18.436 19.000 0.221 0.000 0.814 41 A HN 0.634 nan 8.150 nan 0.000 0.444 42 R N -0.758 119.796 120.500 0.090 0.000 2.148 42 R HA -0.031 3.968 4.340 -0.567 0.000 0.227 42 R C 1.928 178.233 176.300 0.010 0.000 1.103 42 R CA 1.211 57.354 56.100 0.071 0.000 0.983 42 R CB -0.179 30.150 30.300 0.049 0.000 0.874 42 R HN 0.478 nan 8.270 nan 0.000 0.451 43 R N -0.468 120.016 120.500 -0.026 0.000 2.313 43 R HA 0.116 4.116 4.340 -0.567 0.000 0.199 43 R C 0.444 176.658 176.300 -0.144 0.000 0.958 43 R CA -0.123 55.939 56.100 -0.062 0.000 1.047 43 R CB 0.096 30.370 30.300 -0.043 0.000 0.955 43 R HN 0.104 nan 8.270 nan 0.000 0.481 44 C N 1.833 120.972 119.300 -0.268 0.000 2.580 44 C HA 0.196 4.316 4.460 -0.567 0.000 0.371 44 C C -1.693 172.962 174.990 -0.558 0.000 1.308 44 C CA -1.258 57.430 59.018 -0.552 0.000 2.428 44 C CB 0.976 28.029 27.740 -1.144 0.000 2.529 44 C HN 0.216 nan 8.230 nan 0.000 0.657 45 P HA 0.232 nan 4.420 nan 0.000 0.220 45 P C -0.881 176.346 177.300 -0.122 0.000 1.806 45 P CA 0.187 63.146 63.100 -0.235 0.000 0.976 45 P CB -0.494 31.126 31.700 -0.133 0.000 1.952 46 F N 0.468 120.449 119.950 0.053 0.000 2.425 46 F HA 0.291 4.477 4.527 -0.568 0.000 0.331 46 F C 1.445 177.279 175.800 0.056 0.000 1.085 46 F CA -0.949 57.090 58.000 0.065 0.000 1.028 46 F CB 0.805 39.841 39.000 0.060 0.000 1.177 46 F HN -0.088 nan 8.300 nan 0.000 0.487 47 D N -0.231 120.335 120.400 0.276 0.000 2.305 47 D HA -0.037 4.263 4.640 -0.567 0.000 0.206 47 D C 0.315 176.702 176.300 0.145 0.000 0.974 47 D CA 0.921 55.022 54.000 0.168 0.000 0.871 47 D CB 0.436 41.317 40.800 0.134 0.000 0.947 47 D HN 0.546 nan 8.370 nan 0.000 0.516 48 Q N 0.215 120.104 119.800 0.149 0.000 2.340 48 Q HA 0.451 4.450 4.340 -0.567 0.000 0.276 48 Q C -2.150 173.869 176.000 0.031 0.000 1.048 48 Q CA -0.844 55.011 55.803 0.087 0.000 0.832 48 Q CB 2.035 30.812 28.738 0.065 0.000 1.373 48 Q HN -0.015 nan 8.270 nan 0.000 0.409 49 L N 4.663 125.898 121.223 0.019 0.000 2.406 49 L HA 0.599 4.599 4.340 -0.567 0.000 0.272 49 L C -1.744 175.083 176.870 -0.071 0.000 0.980 49 L CA -0.262 54.548 54.840 -0.050 0.000 0.831 49 L CB 1.702 43.793 42.059 0.053 0.000 1.253 49 L HN 0.715 nan 8.230 nan 0.000 0.406 50 I N 5.391 125.879 120.570 -0.136 0.000 2.377 50 I HA 0.559 4.388 4.170 -0.567 0.000 0.293 50 I C -0.757 175.254 176.117 -0.177 0.000 0.987 50 I CA -0.896 60.303 61.300 -0.169 0.000 1.185 50 I CB 1.926 39.812 38.000 -0.189 0.000 1.341 50 I HN 0.262 nan 8.210 nan 0.000 0.455 51 V N 3.884 123.683 119.914 -0.192 0.000 2.540 51 V HA 0.424 4.203 4.120 -0.567 0.000 0.302 51 V C 0.132 176.108 176.094 -0.196 0.000 1.035 51 V CA -0.668 61.536 62.300 -0.160 0.000 0.873 51 V CB 1.849 33.603 31.823 -0.115 0.000 0.992 51 V HN 0.843 nan 8.190 nan 0.000 0.428 52 T N 3.606 118.064 114.554 -0.160 0.000 2.875 52 T HA 0.852 4.861 4.350 -0.567 0.000 0.284 52 T C -0.723 173.915 174.700 -0.103 0.000 0.995 52 T CA -0.566 61.442 62.100 -0.153 0.000 1.060 52 T CB 1.282 70.076 68.868 -0.123 0.000 0.967 52 T HN 0.412 nan 8.240 nan 0.000 0.476 53 L N 1.652 122.814 121.223 -0.101 0.000 2.393 53 L HA 0.751 4.750 4.340 -0.567 0.000 0.260 53 L C 0.762 177.597 176.870 -0.058 0.000 1.002 53 L CA -1.149 53.650 54.840 -0.069 0.000 0.818 53 L CB 2.332 44.349 42.059 -0.071 0.000 1.369 53 L HN 0.963 nan 8.230 nan 0.000 0.412 54 G N -0.132 108.643 108.800 -0.043 0.000 3.310 54 G HA2 0.384 4.003 3.960 -0.567 0.000 0.176 54 G HA3 0.384 4.003 3.960 -0.567 0.000 0.176 54 G C 0.912 175.789 174.900 -0.037 0.000 1.307 54 G CA 0.294 45.368 45.100 -0.042 0.000 0.935 54 G HN 0.728 nan 8.290 nan 0.000 0.628 55 G N 0.217 108.996 108.800 -0.036 0.000 2.462 55 G HA2 0.114 3.733 3.960 -0.567 0.000 0.220 55 G HA3 0.114 3.733 3.960 -0.567 0.000 0.220 55 G C 1.580 176.465 174.900 -0.024 0.000 1.121 55 G CA 1.677 46.759 45.100 -0.029 0.000 0.758 55 G HN 0.959 nan 8.290 nan 0.000 0.559 56 A N 0.431 123.236 122.820 -0.025 0.000 2.278 56 A HA 0.649 4.629 4.320 -0.567 0.000 0.212 56 A C 2.452 180.022 177.584 -0.023 0.000 1.213 56 A CA 1.221 53.245 52.037 -0.021 0.000 0.840 56 A CB -0.299 18.689 19.000 -0.019 0.000 0.866 56 A HN 0.568 nan 8.150 nan 0.000 0.489 57 A N 0.752 123.556 122.820 -0.027 0.000 1.917 57 A HA -0.244 3.736 4.320 -0.567 0.000 0.219 57 A C 1.750 179.319 177.584 -0.024 0.000 1.182 57 A CA 2.062 54.081 52.037 -0.030 0.000 0.633 57 A CB -0.505 18.474 19.000 -0.035 0.000 0.819 57 A HN 0.448 nan 8.150 nan 0.000 0.448 58 D N -0.777 119.611 120.400 -0.018 0.000 2.104 58 D HA -0.168 4.131 4.640 -0.567 0.000 0.194 58 D C 1.928 178.220 176.300 -0.013 0.000 0.994 58 D CA 1.626 55.618 54.000 -0.014 0.000 0.830 58 D CB -0.372 40.422 40.800 -0.010 0.000 0.959 58 D HN 0.710 nan 8.370 nan 0.000 0.452 59 E N 0.045 120.237 120.200 -0.013 0.000 2.106 59 E HA -0.107 3.903 4.350 -0.567 0.000 0.192 59 E C 2.109 178.701 176.600 -0.014 0.000 0.984 59 E CA 0.423 56.816 56.400 -0.012 0.000 0.806 59 E CB 0.239 29.933 29.700 -0.011 0.000 0.750 59 E HN 0.013 nan 8.360 nan 0.000 0.458 60 V N 1.380 121.283 119.914 -0.018 0.000 2.343 60 V HA -0.267 3.513 4.120 -0.567 0.000 0.247 60 V C 2.360 178.442 176.094 -0.020 0.000 1.051 60 V CA 1.365 63.653 62.300 -0.022 0.000 1.036 60 V CB -0.407 31.399 31.823 -0.028 0.000 0.654 60 V HN 0.341 nan 8.190 nan 0.000 0.451 61 L N -0.284 120.928 121.223 -0.020 0.000 2.131 61 L HA -0.197 3.803 4.340 -0.567 0.000 0.210 61 L C 2.504 179.367 176.870 -0.011 0.000 1.092 61 L CA 1.625 56.455 54.840 -0.017 0.000 0.759 61 L CB -0.659 41.391 42.059 -0.016 0.000 0.903 61 L HN 0.410 nan 8.230 nan 0.000 0.435 62 E N 0.118 120.313 120.200 -0.009 0.000 2.208 62 E HA -0.163 3.847 4.350 -0.567 0.000 0.193 62 E C 1.620 178.217 176.600 -0.005 0.000 0.988 62 E CA 0.895 57.292 56.400 -0.005 0.000 0.828 62 E CB 0.152 29.850 29.700 -0.004 0.000 0.763 62 E HN 0.444 nan 8.360 nan 0.000 0.478 63 K N -0.210 120.186 120.400 -0.007 0.000 2.440 63 K HA 0.189 4.169 4.320 -0.567 0.000 0.207 63 K C -0.491 176.105 176.600 -0.006 0.000 1.112 63 K CA -0.050 56.234 56.287 -0.005 0.000 1.036 63 K CB 1.868 34.364 32.500 -0.006 0.000 0.935 63 K HN -0.149 nan 8.250 nan 0.000 0.564 64 V N 1.603 121.511 119.914 -0.009 0.000 2.628 64 V HA 0.205 3.985 4.120 -0.567 0.000 0.306 64 V C -0.607 175.483 176.094 -0.008 0.000 1.045 64 V CA -0.991 61.303 62.300 -0.010 0.000 0.905 64 V CB 1.886 33.700 31.823 -0.016 0.000 0.997 64 V HN 0.035 nan 8.190 nan 0.000 0.436 65 E N 3.141 123.338 120.200 -0.004 0.000 2.129 65 E HA 0.317 4.327 4.350 -0.567 0.000 0.283 65 E C -0.072 176.526 176.600 -0.003 0.000 1.080 65 E CA 0.246 56.645 56.400 -0.002 0.000 0.867 65 E CB 0.463 30.165 29.700 0.003 0.000 1.056 65 E HN 0.596 nan 8.360 nan 0.000 0.404 66 L N 2.473 123.693 121.223 -0.006 0.000 2.808 66 L HA 0.303 4.303 4.340 -0.567 0.000 0.246 66 L C 0.789 177.658 176.870 -0.002 0.000 1.153 66 L CA 0.126 54.960 54.840 -0.010 0.000 0.956 66 L CB -0.261 41.784 42.059 -0.023 0.000 1.270 66 L HN 0.558 nan 8.230 nan 0.000 0.528 67 D N 0.364 120.767 120.400 0.006 0.000 2.493 67 D HA 0.365 4.665 4.640 -0.567 0.000 0.240 67 D C 1.469 177.781 176.300 0.019 0.000 1.142 67 D CA 0.520 54.528 54.000 0.013 0.000 0.872 67 D CB 0.461 41.269 40.800 0.014 0.000 1.173 67 D HN 0.470 nan 8.370 nan 0.000 0.467 68 G N 0.315 109.130 108.800 0.026 0.000 2.179 68 G HA2 -0.189 3.430 3.960 -0.567 0.000 0.260 68 G HA3 -0.189 3.430 3.960 -0.567 0.000 0.260 68 G C 0.434 175.356 174.900 0.037 0.000 0.977 68 G CA 0.474 45.594 45.100 0.035 0.000 0.641 68 G HN 0.880 nan 8.290 nan 0.000 0.533 69 L N 0.644 121.880 121.223 0.022 0.000 2.344 69 L HA 0.514 4.513 4.340 -0.567 0.000 0.272 69 L C -0.454 176.413 176.870 -0.006 0.000 1.035 69 L CA -1.093 53.751 54.840 0.006 0.000 0.807 69 L CB 1.042 43.091 42.059 -0.018 0.000 1.237 69 L HN -0.066 nan 8.230 nan 0.000 0.442 70 D N 2.859 123.243 120.400 -0.027 0.000 2.339 70 D HA 0.291 4.590 4.640 -0.567 0.000 0.241 70 D C -0.225 175.884 176.300 -0.318 0.000 1.183 70 D CA -0.134 53.817 54.000 -0.083 0.000 0.859 70 D CB 1.630 42.459 40.800 0.048 0.000 1.067 70 D HN 0.094 nan 8.370 nan 0.000 0.484 71 I N 2.891 123.241 120.570 -0.367 0.000 2.315 71 I HA 0.174 4.004 4.170 -0.567 0.000 0.291 71 I C 0.218 175.964 176.117 -0.619 0.000 1.006 71 I CA -0.706 60.372 61.300 -0.371 0.000 1.265 71 I CB 1.236 39.124 38.000 -0.187 0.000 1.387 71 I HN -0.022 nan 8.210 nan 0.000 0.475 72 V N 7.804 127.372 119.914 -0.577 0.000 2.378 72 V HA 0.416 4.196 4.120 -0.567 0.000 0.288 72 V C 0.140 176.064 176.094 -0.284 0.000 1.016 72 V CA -0.585 61.346 62.300 -0.615 0.000 0.840 72 V CB 1.849 33.240 31.823 -0.719 0.000 0.994 72 V HN 0.425 nan 8.190 nan 0.000 0.431 73 L N 6.493 127.613 121.223 -0.172 0.000 2.295 73 L HA 0.803 4.803 4.340 -0.567 0.000 0.285 73 L C -0.151 176.686 176.870 -0.055 0.000 1.035 73 L CA -0.719 54.067 54.840 -0.091 0.000 0.806 73 L CB 1.704 43.732 42.059 -0.053 0.000 1.214 73 L HN 0.572 nan 8.230 nan 0.000 0.426 74 V N -1.598 118.286 119.914 -0.051 0.000 3.074 74 V HA 0.588 4.367 4.120 -0.567 0.000 0.314 74 V C -0.601 175.475 176.094 -0.030 0.000 1.117 74 V CA -1.006 61.274 62.300 -0.033 0.000 1.014 74 V CB 2.264 34.065 31.823 -0.037 0.000 1.057 74 V HN 0.525 nan 8.190 nan 0.000 0.438 75 D N 1.225 121.611 120.400 -0.024 0.000 2.344 75 D HA 0.237 4.536 4.640 -0.567 0.000 0.244 75 D C -0.413 175.864 176.300 -0.038 0.000 1.134 75 D CA 0.324 54.308 54.000 -0.026 0.000 0.930 75 D CB 1.157 41.946 40.800 -0.019 0.000 1.175 75 D HN 0.910 nan 8.370 nan 0.000 0.437 76 D N -0.649 119.725 120.400 -0.043 0.000 2.472 76 D HA 0.206 4.505 4.640 -0.567 0.000 0.237 76 D C 0.032 176.297 176.300 -0.059 0.000 1.141 76 D CA -0.005 53.959 54.000 -0.060 0.000 0.875 76 D CB 0.704 41.471 40.800 -0.055 0.000 1.192 76 D HN 0.298 nan 8.370 nan 0.000 0.450 77 A N 2.638 125.408 122.820 -0.083 0.000 2.431 77 A HA 0.627 4.606 4.320 -0.567 0.000 0.239 77 A C 0.825 178.369 177.584 -0.066 0.000 1.230 77 A CA 0.573 52.570 52.037 -0.066 0.000 0.928 77 A CB -0.324 18.637 19.000 -0.065 0.000 1.006 77 A HN 0.938 nan 8.150 nan 0.000 0.520 78 G N -0.952 107.800 108.800 -0.081 0.000 2.497 78 G HA2 0.123 3.742 3.960 -0.567 0.000 0.686 78 G HA3 0.123 3.742 3.960 -0.567 0.000 0.686 78 G C -0.534 174.309 174.900 -0.094 0.000 1.288 78 G CA -0.441 44.620 45.100 -0.066 0.000 0.899 78 G HN 0.989 nan 8.290 nan 0.000 0.608 79 L N 1.266 122.452 121.223 -0.061 0.000 2.499 79 L HA 0.492 4.491 4.340 -0.567 0.000 0.273 79 L C 1.413 178.251 176.870 -0.053 0.000 1.195 79 L CA 1.585 56.392 54.840 -0.054 0.000 0.882 79 L CB 0.073 42.120 42.059 -0.020 0.000 1.133 79 L HN 2.837 nan 8.230 nan 0.000 0.483 83 S N 1.976 117.679 115.700 0.005 0.000 2.588 83 S HA 0.126 4.256 4.470 -0.567 0.000 0.245 83 S C 1.541 176.145 174.600 0.006 0.000 1.021 83 S CA 0.224 58.435 58.200 0.019 0.000 1.006 83 S CB 0.238 63.441 63.200 0.006 0.000 0.830 83 S HN 0.833 nan 8.310 nan 0.000 0.468 84 S N 1.496 117.201 115.700 0.008 0.000 2.423 84 S HA -0.059 4.071 4.470 -0.567 0.000 0.231 84 S C 1.767 176.344 174.600 -0.038 0.000 1.014 84 S CA 0.470 58.657 58.200 -0.022 0.000 0.965 84 S CB -0.405 62.778 63.200 -0.028 0.000 0.785 84 S HN 0.406 nan 8.310 nan 0.000 0.495 85 L N 1.806 123.016 121.223 -0.022 0.000 2.042 85 L HA -0.012 3.987 4.340 -0.567 0.000 0.210 85 L C 2.296 179.125 176.870 -0.067 0.000 1.076 85 L CA 1.755 56.563 54.840 -0.053 0.000 0.749 85 L CB -0.861 41.180 42.059 -0.030 0.000 0.893 85 L HN 0.242 nan 8.230 nan 0.000 0.432 86 K N -0.928 119.447 120.400 -0.041 0.000 2.044 86 K HA -0.180 3.799 4.320 -0.567 0.000 0.210 86 K C 2.059 178.647 176.600 -0.020 0.000 1.049 86 K CA 1.964 58.229 56.287 -0.037 0.000 0.927 86 K CB -0.387 32.099 32.500 -0.024 0.000 0.713 86 K HN 0.337 nan 8.250 nan 0.000 0.443 87 S N 0.664 116.360 115.700 -0.007 0.000 2.368 87 S HA -0.118 4.011 4.470 -0.567 0.000 0.224 87 S C 2.151 176.785 174.600 0.056 0.000 1.029 87 S CA 1.095 59.318 58.200 0.039 0.000 0.988 87 S CB -0.258 62.954 63.200 0.020 0.000 0.838 87 S HN 0.448 nan 8.310 nan 0.000 0.462 88 A N 1.641 124.429 122.820 -0.054 0.000 1.940 88 A HA -0.059 3.921 4.320 -0.567 0.000 0.219 88 A C 2.092 179.655 177.584 -0.036 0.000 1.176 88 A CA 1.226 53.201 52.037 -0.103 0.000 0.631 88 A CB -0.816 18.087 19.000 -0.161 0.000 0.814 88 A HN 0.460 nan 8.150 nan 0.000 0.446 89 L N -0.011 121.152 121.223 -0.100 0.000 2.127 89 L HA -0.184 3.815 4.340 -0.567 0.000 0.211 89 L C 2.958 179.797 176.870 -0.051 0.000 1.089 89 L CA 1.787 56.509 54.840 -0.196 0.000 0.757 89 L CB -0.896 41.002 42.059 -0.270 0.000 0.899 89 L HN 0.682 nan 8.230 nan 0.000 0.434 90 T N -4.322 110.268 114.554 0.060 0.000 2.929 90 T HA -0.203 3.807 4.350 -0.567 0.000 0.271 90 T C 1.240 175.984 174.700 0.073 0.000 1.085 90 T CA 0.695 62.837 62.100 0.071 0.000 1.125 90 T CB -0.391 68.524 68.868 0.078 0.000 0.874 90 T HN 0.372 nan 8.240 nan 0.000 0.494 91 W N 1.325 122.581 121.300 -0.073 0.000 3.077 91 W HA 0.468 4.785 4.660 -0.572 0.000 0.266 91 W C 0.291 176.776 176.519 -0.057 0.000 1.300 91 W CA -0.849 56.461 57.345 -0.057 0.000 1.586 91 W CB -0.141 29.282 29.460 -0.061 0.000 1.103 91 W HN -0.031 nan 8.180 nan 0.000 0.652 92 V N 2.857 122.846 119.914 0.125 0.000 2.540 92 V HA -0.088 3.691 4.120 -0.567 0.000 0.297 92 V C 0.521 176.665 176.094 0.084 0.000 1.024 92 V CA -0.260 62.078 62.300 0.064 0.000 1.105 92 V CB -0.153 31.654 31.823 -0.027 0.000 0.938 92 V HN -0.094 nan 8.190 nan 0.000 0.482 93 D N 7.537 127.987 120.400 0.084 0.000 2.533 93 D HA 0.033 4.333 4.640 -0.567 0.000 0.236 93 D C -1.307 175.042 176.300 0.082 0.000 1.137 93 D CA -0.977 53.066 54.000 0.072 0.000 0.867 93 D CB 1.110 41.954 40.800 0.073 0.000 1.170 93 D HN 0.345 nan 8.370 nan 0.000 0.474 94 P HA -0.139 nan 4.420 nan 0.000 0.219 94 P C 1.302 178.635 177.300 0.055 0.000 1.146 94 P CA 1.288 64.422 63.100 0.058 0.000 0.808 94 P CB 0.042 31.761 31.700 0.032 0.000 0.779 95 T N -3.558 111.030 114.554 0.056 0.000 3.072 95 T HA 0.134 4.143 4.350 -0.567 0.000 0.266 95 T C 0.974 175.720 174.700 0.077 0.000 1.127 95 T CA 0.210 62.345 62.100 0.057 0.000 1.107 95 T CB -0.795 68.106 68.868 0.055 0.000 0.910 95 T HN 0.058 nan 8.240 nan 0.000 0.513 96 A N 1.280 124.159 122.820 0.098 0.000 2.450 96 A HA 0.323 4.303 4.320 -0.567 0.000 0.255 96 A C 1.028 178.669 177.584 0.095 0.000 1.096 96 A CA -0.448 51.665 52.037 0.126 0.000 0.778 96 A CB 0.177 19.269 19.000 0.153 0.000 1.031 96 A HN 0.524 nan 8.150 nan 0.000 0.494 97 E N 1.332 121.608 120.200 0.125 0.000 2.371 97 E HA 0.240 4.250 4.350 -0.567 0.000 0.194 97 E C 0.913 177.493 176.600 -0.033 0.000 1.012 97 E CA 0.678 57.133 56.400 0.091 0.000 0.860 97 E CB 0.303 30.135 29.700 0.220 0.000 0.811 97 E HN 0.877 nan 8.360 nan 0.000 0.502 98 G N 0.687 109.447 108.800 -0.067 0.000 2.488 98 G HA2 0.453 4.073 3.960 -0.567 0.000 0.301 98 G HA3 0.453 4.073 3.960 -0.567 0.000 0.301 98 G C -1.508 173.267 174.900 -0.209 0.000 1.339 98 G CA -0.881 43.909 45.100 -0.518 0.000 0.803 98 G HN 0.105 nan 8.290 nan 0.000 0.482 99 I N -2.177 118.220 120.570 -0.288 0.000 2.846 99 I HA 0.872 4.701 4.170 -0.567 0.000 0.307 99 I C -0.927 175.148 176.117 -0.069 0.000 1.053 99 I CA -1.401 59.820 61.300 -0.132 0.000 1.050 99 I CB 2.279 40.173 38.000 -0.177 0.000 1.239 99 I HN 0.277 nan 8.210 nan 0.000 0.439 100 V N 5.195 125.124 119.914 0.025 0.000 2.417 100 V HA 0.428 4.208 4.120 -0.567 0.000 0.291 100 V C 0.028 176.128 176.094 0.011 0.000 1.024 100 V CA -0.474 61.916 62.300 0.150 0.000 0.861 100 V CB 1.475 33.525 31.823 0.379 0.000 0.985 100 V HN 0.511 nan 8.190 nan 0.000 0.436 101 L N 6.331 127.599 121.223 0.076 0.000 2.295 101 L HA 0.669 4.668 4.340 -0.567 0.000 0.285 101 L C -0.281 176.628 176.870 0.066 0.000 1.035 101 L CA -0.106 54.762 54.840 0.045 0.000 0.806 101 L CB 1.447 43.573 42.059 0.111 0.000 1.214 101 L HN 0.553 nan 8.230 nan 0.000 0.426 102 M N 3.711 123.295 119.600 -0.026 0.000 2.550 102 M HA 0.511 4.651 4.480 -0.567 0.000 0.292 102 M C -1.019 175.139 176.300 -0.238 0.000 1.221 102 M CA -0.467 54.771 55.300 -0.103 0.000 0.873 102 M CB 2.811 35.401 32.600 -0.016 0.000 1.727 102 M HN 0.343 nan 8.290 nan 0.000 0.459 103 L N 0.659 121.654 121.223 -0.380 0.000 2.357 103 L HA 0.448 4.448 4.340 -0.567 0.000 0.273 103 L C 1.393 178.160 176.870 -0.171 0.000 1.080 103 L CA -0.342 54.313 54.840 -0.307 0.000 0.803 103 L CB 1.101 42.922 42.059 -0.397 0.000 1.174 103 L HN 1.046 nan 8.230 nan 0.000 0.443 104 G N 0.359 109.086 108.800 -0.121 0.000 2.498 104 G HA2 -0.185 3.434 3.960 -0.567 0.000 0.219 104 G HA3 -0.185 3.434 3.960 -0.567 0.000 0.219 104 G C 0.680 175.538 174.900 -0.071 0.000 1.119 104 G CA 0.491 45.544 45.100 -0.078 0.000 0.766 104 G HN 0.870 nan 8.290 nan 0.000 0.552 105 D N -0.454 119.891 120.400 -0.091 0.000 2.463 105 D HA 0.044 4.344 4.640 -0.567 0.000 0.224 105 D C 0.398 176.650 176.300 -0.079 0.000 1.174 105 D CA -0.162 53.793 54.000 -0.075 0.000 0.829 105 D CB 0.065 40.822 40.800 -0.070 0.000 0.993 105 D HN 0.287 nan 8.370 nan 0.000 0.497 106 Q N 1.313 121.060 119.800 -0.088 0.000 2.851 106 Q HA 0.200 4.199 4.340 -0.567 0.000 0.331 106 Q C -1.929 174.043 176.000 -0.046 0.000 0.979 106 Q CA -1.525 54.231 55.803 -0.078 0.000 0.955 106 Q CB 1.736 30.408 28.738 -0.110 0.000 1.298 106 Q HN 0.097 nan 8.270 nan 0.000 0.432 107 P HA -0.074 nan 4.420 nan 0.000 0.233 107 P C 1.016 178.309 177.300 -0.011 0.000 1.167 107 P CA 0.746 63.836 63.100 -0.017 0.000 0.770 107 P CB 0.346 32.037 31.700 -0.014 0.000 0.837 108 G N 0.023 108.811 108.800 -0.020 0.000 2.744 108 G HA2 0.005 3.624 3.960 -0.567 0.000 0.211 108 G HA3 0.005 3.624 3.960 -0.567 0.000 0.211 108 G C 0.784 175.689 174.900 0.009 0.000 1.143 108 G CA -0.218 44.874 45.100 -0.015 0.000 0.788 108 G HN 0.233 nan 8.290 nan 0.000 0.534 109 I N 1.878 122.461 120.570 0.022 0.000 2.872 109 I HA 0.125 3.955 4.170 -0.567 0.000 0.291 109 I C 1.030 177.181 176.117 0.057 0.000 1.216 109 I CA 0.281 61.623 61.300 0.069 0.000 1.424 109 I CB 0.959 39.004 38.000 0.075 0.000 1.351 109 I HN 0.088 nan 8.210 nan 0.000 0.592 110 T N 2.025 116.620 114.554 0.069 0.000 2.888 110 T HA 0.559 4.568 4.350 -0.567 0.000 0.284 110 T C 0.717 175.425 174.700 0.013 0.000 1.017 110 T CA -0.395 61.725 62.100 0.035 0.000 1.022 110 T CB 1.906 70.795 68.868 0.034 0.000 1.013 110 T HN 0.629 nan 8.240 nan 0.000 0.465 111 A N 2.031 124.840 122.820 -0.020 0.000 1.933 111 A HA 0.002 3.981 4.320 -0.567 0.000 0.218 111 A C 2.481 180.029 177.584 -0.060 0.000 1.175 111 A CA 1.925 53.922 52.037 -0.066 0.000 0.628 111 A CB -1.358 17.592 19.000 -0.084 0.000 0.814 111 A HN 0.840 nan 8.150 nan 0.000 0.444 112 S N -0.090 115.589 115.700 -0.034 0.000 2.368 112 S HA -0.055 4.074 4.470 -0.567 0.000 0.225 112 S C 2.304 176.888 174.600 -0.026 0.000 1.030 112 S CA 1.207 59.388 58.200 -0.032 0.000 0.999 112 S CB -0.456 62.733 63.200 -0.019 0.000 0.844 112 S HN 0.809 nan 8.310 nan 0.000 0.459 113 A N 1.108 123.925 122.820 -0.005 0.000 1.898 113 A HA -0.024 3.955 4.320 -0.567 0.000 0.216 113 A C 2.334 179.920 177.584 0.003 0.000 1.181 113 A CA 1.377 53.413 52.037 -0.001 0.000 0.620 113 A CB -0.863 18.161 19.000 0.040 0.000 0.819 113 A HN 0.338 nan 8.150 nan 0.000 0.442 114 V N -0.049 119.873 119.914 0.013 0.000 2.343 114 V HA -0.265 3.514 4.120 -0.567 0.000 0.247 114 V C 3.063 179.149 176.094 -0.013 0.000 1.051 114 V CA 1.954 64.272 62.300 0.030 0.000 1.036 114 V CB -1.283 30.539 31.823 -0.001 0.000 0.654 114 V HN 0.618 nan 8.190 nan 0.000 0.451 115 A N -0.215 122.569 122.820 -0.060 0.000 1.883 115 A HA -0.227 3.752 4.320 -0.567 0.000 0.217 115 A C 2.488 180.032 177.584 -0.067 0.000 1.186 115 A CA 2.393 54.387 52.037 -0.070 0.000 0.624 115 A CB -0.793 18.162 19.000 -0.076 0.000 0.822 115 A HN 0.520 nan 8.150 nan 0.000 0.444 116 S N -0.496 115.169 115.700 -0.059 0.000 2.382 116 S HA -0.150 3.980 4.470 -0.567 0.000 0.228 116 S C 1.862 176.411 174.600 -0.085 0.000 1.027 116 S CA 1.414 59.572 58.200 -0.070 0.000 0.991 116 S CB -0.483 62.681 63.200 -0.061 0.000 0.823 116 S HN 0.520 nan 8.310 nan 0.000 0.469 117 L N 1.923 123.112 121.223 -0.057 0.000 2.012 117 L HA -0.032 3.968 4.340 -0.567 0.000 0.210 117 L C 1.942 178.721 176.870 -0.152 0.000 1.073 117 L CA 1.650 56.461 54.840 -0.048 0.000 0.748 117 L CB -0.526 41.568 42.059 0.058 0.000 0.891 117 L HN 0.268 nan 8.230 nan 0.000 0.431 118 I N -0.436 120.054 120.570 -0.133 0.000 2.226 118 I HA -0.292 3.538 4.170 -0.567 0.000 0.245 118 I C 2.576 178.442 176.117 -0.418 0.000 1.100 118 I CA 1.161 62.280 61.300 -0.303 0.000 1.374 118 I CB -0.582 37.364 38.000 -0.090 0.000 1.057 118 I HN 0.400 nan 8.210 nan 0.000 0.413 119 A N 0.712 123.385 122.820 -0.245 0.000 1.902 119 A HA -0.114 3.865 4.320 -0.567 0.000 0.217 119 A C 2.422 179.861 177.584 -0.243 0.000 1.181 119 A CA 1.832 53.744 52.037 -0.209 0.000 0.623 119 A CB -1.380 17.541 19.000 -0.131 0.000 0.818 119 A HN 0.453 nan 8.150 nan 0.000 0.443 120 G N -0.865 107.795 108.800 -0.234 0.000 2.443 120 G HA2 0.103 3.722 3.960 -0.567 0.000 0.219 120 G HA3 0.103 3.722 3.960 -0.567 0.000 0.219 120 G C 1.376 176.086 174.900 -0.317 0.000 1.131 120 G CA 1.123 46.096 45.100 -0.211 0.000 0.775 120 G HN 0.701 nan 8.290 nan 0.000 0.547 121 G N 0.428 108.864 108.800 -0.606 0.000 2.511 121 G HA2 -0.025 3.594 3.960 -0.567 0.000 0.217 121 G HA3 -0.025 3.594 3.960 -0.567 0.000 0.217 121 G C 0.898 175.290 174.900 -0.846 0.000 1.133 121 G CA -0.469 43.953 45.100 -1.129 0.000 0.792 121 G HN 0.201 nan 8.290 nan 0.000 0.539 122 R N 0.673 120.811 120.500 -0.603 0.000 2.473 122 R HA 0.214 4.214 4.340 -0.567 0.000 0.315 122 R C 1.352 177.587 176.300 -0.110 0.000 0.972 122 R CA 0.466 56.409 56.100 -0.261 0.000 1.047 122 R CB -0.462 29.726 30.300 -0.187 0.000 0.932 122 R HN 0.399 nan 8.270 nan 0.000 0.411 123 G N 0.854 109.659 108.800 0.008 0.000 2.168 123 G HA2 -0.318 3.301 3.960 -0.567 0.000 0.263 123 G HA3 -0.318 3.301 3.960 -0.567 0.000 0.263 123 G C 0.174 175.101 174.900 0.045 0.000 0.977 123 G CA 0.397 45.514 45.100 0.028 0.000 0.659 123 G HN 0.902 nan 8.290 nan 0.000 0.533 124 A N -0.801 122.065 122.820 0.077 0.000 2.325 124 A HA 0.829 4.809 4.320 -0.567 0.000 0.333 124 A C 1.255 178.989 177.584 0.251 0.000 1.155 124 A CA 0.948 53.057 52.037 0.121 0.000 0.814 124 A CB 0.988 20.032 19.000 0.074 0.000 1.206 124 A HN 0.470 nan 8.150 nan 0.000 0.482 125 T N 1.418 116.065 114.554 0.155 0.000 2.737 125 T HA 0.089 4.099 4.350 -0.567 0.000 0.265 125 T C 0.560 175.303 174.700 0.073 0.000 1.038 125 T CA 1.451 63.604 62.100 0.090 0.000 1.144 125 T CB -0.309 68.585 68.868 0.042 0.000 0.866 125 T HN 0.522 nan 8.240 nan 0.000 0.434 126 I N 0.088 120.727 120.570 0.114 0.000 2.647 126 I HA 0.643 4.473 4.170 -0.567 0.000 0.295 126 I C -0.841 175.400 176.117 0.207 0.000 1.078 126 I CA -1.189 60.175 61.300 0.107 0.000 1.048 126 I CB 2.232 40.200 38.000 -0.052 0.000 1.239 126 I HN 0.082 nan 8.210 nan 0.000 0.421 127 A N 4.648 127.650 122.820 0.302 0.000 2.454 127 A HA 0.937 4.916 4.320 -0.567 0.000 0.302 127 A C -1.055 176.600 177.584 0.119 0.000 1.079 127 A CA -0.610 51.524 52.037 0.162 0.000 0.731 127 A CB 2.060 21.133 19.000 0.123 0.000 1.299 127 A HN 0.674 nan 8.150 nan 0.000 0.413 128 V N -2.310 117.637 119.914 0.056 0.000 3.078 128 V HA 0.689 4.469 4.120 -0.567 0.000 0.311 128 V C -0.307 175.834 176.094 0.078 0.000 1.138 128 V CA -1.032 61.333 62.300 0.108 0.000 1.007 128 V CB 0.989 32.780 31.823 -0.052 0.000 1.045 128 V HN 1.033 nan 8.190 nan 0.000 0.432 129 C N 2.500 121.858 119.300 0.098 0.000 2.514 129 C HA 0.544 4.663 4.460 -0.567 0.000 0.392 129 C C 0.399 175.303 174.990 -0.143 0.000 1.294 129 C CA 0.119 59.058 59.018 -0.132 0.000 1.957 129 C CB -0.249 27.306 27.740 -0.308 0.000 2.541 129 C HN 1.041 nan 8.230 nan 0.000 0.569 130 E N 2.593 122.667 120.200 -0.210 0.000 2.073 130 E HA 0.364 4.374 4.350 -0.567 0.000 0.269 130 E C -1.138 175.369 176.600 -0.155 0.000 0.917 130 E CA -0.288 56.067 56.400 -0.076 0.000 0.757 130 E CB 0.454 30.145 29.700 -0.015 0.000 1.111 130 E HN 0.653 nan 8.360 nan 0.000 0.410 131 Y N 1.548 121.896 120.300 0.080 0.000 2.340 131 Y HA 0.326 4.534 4.550 -0.569 0.000 0.327 131 Y C 1.568 177.499 175.900 0.052 0.000 1.321 131 Y CA -0.001 58.137 58.100 0.063 0.000 1.433 131 Y CB 0.722 39.224 38.460 0.070 0.000 1.373 131 Y HN 0.662 nan 8.280 nan 0.000 0.538 132 A N 0.946 123.900 122.820 0.222 0.000 2.024 132 A HA -0.206 3.773 4.320 -0.567 0.000 0.220 132 A C 1.250 178.901 177.584 0.112 0.000 1.164 132 A CA 1.968 54.081 52.037 0.126 0.000 0.643 132 A CB -0.780 18.280 19.000 0.099 0.000 0.806 132 A HN 0.780 nan 8.150 nan 0.000 0.451 133 N N -1.314 117.465 118.700 0.132 0.000 2.282 133 N HA 0.407 4.807 4.740 -0.567 0.000 0.240 133 N C 0.301 175.879 175.510 0.114 0.000 1.182 133 N CA 0.721 53.827 53.050 0.093 0.000 0.874 133 N CB 0.073 38.593 38.487 0.055 0.000 1.126 133 N HN 0.721 nan 8.380 nan 0.000 0.516 134 G N 0.518 109.421 108.800 0.172 0.000 2.361 134 G HA2 0.149 3.769 3.960 -0.567 0.000 0.331 134 G HA3 0.149 3.769 3.960 -0.567 0.000 0.331 134 G C -1.102 173.989 174.900 0.318 0.000 1.324 134 G CA -0.645 44.574 45.100 0.198 0.000 0.984 134 G HN 0.446 nan 8.290 nan 0.000 0.586 135 I N -0.904 119.873 120.570 0.345 0.000 2.612 135 I HA 0.904 4.734 4.170 -0.567 0.000 0.295 135 I C 0.638 177.145 176.117 0.649 0.000 1.011 135 I CA 0.089 61.654 61.300 0.442 0.000 1.326 135 I CB 1.674 39.884 38.000 0.350 0.000 1.427 135 I HN 1.503 nan 8.210 nan 0.000 0.537 136 G N 2.705 111.891 108.800 0.644 0.000 2.550 136 G HA2 0.371 3.990 3.960 -0.567 0.000 0.293 136 G HA3 0.371 3.990 3.960 -0.567 0.000 0.293 136 G C -1.578 173.466 174.900 0.241 0.000 1.402 136 G CA -1.000 44.438 45.100 0.564 0.000 0.784 136 G HN 0.828 nan 8.290 nan 0.000 0.482 137 H N 1.102 120.046 119.070 -0.209 0.000 2.929 137 H HA 0.283 4.503 4.556 -0.560 0.000 0.358 137 H C -1.664 173.671 175.328 0.011 0.000 1.111 137 H CA 0.346 56.100 56.048 -0.489 0.000 1.409 137 H CB 0.648 30.121 29.762 -0.481 0.000 1.373 137 H HN 0.282 nan 8.280 nan 0.000 0.610 138 P HA 0.075 nan 4.420 nan 0.000 0.274 138 P C -0.991 176.347 177.300 0.064 0.000 1.231 138 P CA -0.027 63.102 63.100 0.049 0.000 0.790 138 P CB 0.764 32.559 31.700 0.160 0.000 0.951 139 F N 0.632 120.616 119.950 0.056 0.000 2.492 139 F HA 0.380 4.590 4.527 -0.528 0.000 0.327 139 F C 0.390 176.268 175.800 0.130 0.000 1.079 139 F CA -1.375 56.616 58.000 -0.015 0.000 0.967 139 F CB 1.012 39.898 39.000 -0.190 0.000 1.169 139 F HN 0.376 nan 8.300 nan 0.000 0.472 140 W N 4.396 125.794 121.300 0.162 0.000 2.478 140 W HA 0.704 5.030 4.660 -0.558 0.000 0.318 140 W C -2.076 174.480 176.519 0.062 0.000 1.062 140 W CA -0.888 56.519 57.345 0.103 0.000 1.210 140 W CB 1.662 31.166 29.460 0.073 0.000 1.325 140 W HN 0.217 nan 8.180 nan 0.000 0.496 141 V N 5.670 125.212 119.914 -0.620 0.000 2.525 141 V HA 0.162 3.941 4.120 -0.567 0.000 0.299 141 V C 0.378 175.952 176.094 -0.866 0.000 1.034 141 V CA -0.740 61.224 62.300 -0.560 0.000 0.863 141 V CB 1.384 33.091 31.823 -0.194 0.000 0.999 141 V HN 0.589 nan 8.190 nan 0.000 0.423 142 S N 4.393 119.652 115.700 -0.736 0.000 2.592 142 S HA 0.311 4.440 4.470 -0.567 0.000 0.271 142 S C 1.136 175.327 174.600 -0.681 0.000 1.326 142 S CA -0.280 57.559 58.200 -0.602 0.000 1.024 142 S CB 1.183 64.285 63.200 -0.164 0.000 0.921 142 S HN 0.782 nan 8.310 nan 0.000 0.527 143 R N 1.638 121.570 120.500 -0.947 0.000 2.139 143 R HA -0.110 3.890 4.340 -0.567 0.000 0.243 143 R C 2.158 177.905 176.300 -0.923 0.000 1.145 143 R CA 1.758 56.861 56.100 -1.662 0.000 0.976 143 R CB -1.295 28.435 30.300 -0.950 0.000 0.866 143 R HN 0.899 nan 8.270 nan 0.000 0.449 144 G N -0.096 108.423 108.800 -0.469 0.000 2.479 144 G HA2 -0.193 3.426 3.960 -0.567 0.000 0.220 144 G HA3 -0.193 3.426 3.960 -0.567 0.000 0.220 144 G C 1.065 175.848 174.900 -0.194 0.000 1.115 144 G CA 1.034 45.984 45.100 -0.251 0.000 0.757 144 G HN 0.381 nan 8.290 nan 0.000 0.560 145 V N -3.752 116.025 119.914 -0.229 0.000 3.214 145 V HA 0.426 4.205 4.120 -0.567 0.000 0.330 145 V C 1.715 177.826 176.094 0.029 0.000 1.403 145 V CA -0.662 61.542 62.300 -0.159 0.000 1.143 145 V CB -0.747 30.845 31.823 -0.385 0.000 1.098 145 V HN 0.019 nan 8.190 nan 0.000 0.463 146 F N 3.322 123.187 119.950 -0.142 0.000 2.154 146 F HA -0.006 4.161 4.527 -0.599 0.000 0.301 146 F C 2.498 178.252 175.800 -0.076 0.000 1.087 146 F CA 1.579 59.512 58.000 -0.112 0.000 1.274 146 F CB -1.424 37.520 39.000 -0.094 0.000 1.009 146 F HN 0.380 nan 8.300 nan 0.000 0.485 147 G N -0.224 108.657 108.800 0.135 0.000 2.440 147 G HA2 -0.280 3.340 3.960 -0.567 0.000 0.218 147 G HA3 -0.280 3.340 3.960 -0.567 0.000 0.218 147 G C 1.227 176.152 174.900 0.042 0.000 1.154 147 G CA 1.211 46.351 45.100 0.067 0.000 0.767 147 G HN 0.333 nan 8.290 nan 0.000 0.552 148 D N 0.175 120.598 120.400 0.038 0.000 2.117 148 D HA -0.027 4.272 4.640 -0.567 0.000 0.198 148 D C 2.483 178.797 176.300 0.022 0.000 0.982 148 D CA 0.287 54.311 54.000 0.039 0.000 0.828 148 D CB -0.122 40.711 40.800 0.056 0.000 0.967 148 D HN 0.233 nan 8.370 nan 0.000 0.464 149 L N 0.689 121.917 121.223 0.007 0.000 2.012 149 L HA -0.225 3.774 4.340 -0.567 0.000 0.210 149 L C 2.449 179.308 176.870 -0.019 0.000 1.073 149 L CA 1.235 56.068 54.840 -0.011 0.000 0.748 149 L CB -0.489 41.546 42.059 -0.041 0.000 0.891 149 L HN 0.098 nan 8.230 nan 0.000 0.431 150 A N -0.340 122.468 122.820 -0.021 0.000 1.978 150 A HA -0.226 3.754 4.320 -0.567 0.000 0.220 150 A C 1.981 179.539 177.584 -0.043 0.000 1.170 150 A CA 1.660 53.678 52.037 -0.032 0.000 0.636 150 A CB -0.400 18.589 19.000 -0.019 0.000 0.810 150 A HN 0.509 nan 8.150 nan 0.000 0.448 151 E N -0.474 119.705 120.200 -0.036 0.000 2.481 151 E HA 0.150 4.159 4.350 -0.567 0.000 0.195 151 E C -0.222 176.310 176.600 -0.115 0.000 1.047 151 E CA -0.402 55.953 56.400 -0.074 0.000 0.867 151 E CB -0.092 29.591 29.700 -0.029 0.000 0.858 151 E HN 0.586 nan 8.360 nan 0.000 0.513 152 L N 1.195 122.395 121.223 -0.039 0.000 2.461 152 L HA 0.039 4.039 4.340 -0.567 0.000 0.272 152 L C 1.432 178.285 176.870 -0.028 0.000 1.197 152 L CA -0.089 54.768 54.840 0.030 0.000 0.836 152 L CB 0.380 42.487 42.059 0.079 0.000 1.105 152 L HN 0.206 nan 8.230 nan 0.000 0.477 153 H N 1.146 120.251 119.070 0.059 0.000 2.544 153 H HA 0.156 4.370 4.556 -0.570 0.000 0.269 153 H C 0.728 176.095 175.328 0.066 0.000 0.970 153 H CA 0.523 56.603 56.048 0.053 0.000 1.219 153 H CB 0.815 30.606 29.762 0.050 0.000 1.421 153 H HN 0.726 nan 8.280 nan 0.000 0.555 154 G N -0.275 108.643 108.800 0.196 0.000 2.704 154 G HA2 0.104 3.723 3.960 -0.567 0.000 0.293 154 G HA3 0.104 3.723 3.960 -0.567 0.000 0.293 154 G C -0.544 174.474 174.900 0.197 0.000 1.421 154 G CA -0.510 44.704 45.100 0.189 0.000 0.870 154 G HN -0.128 nan 8.290 nan 0.000 0.492 155 D N -0.157 120.383 120.400 0.233 0.000 2.218 155 D HA -0.049 4.251 4.640 -0.567 0.000 0.204 155 D C 1.466 177.888 176.300 0.202 0.000 0.976 155 D CA 1.080 55.201 54.000 0.201 0.000 0.853 155 D CB 0.328 41.271 40.800 0.239 0.000 0.939 155 D HN 0.402 nan 8.370 nan 0.000 0.481 156 K N -0.200 120.345 120.400 0.242 0.000 2.681 156 K HA 0.303 4.282 4.320 -0.567 0.000 0.211 156 K C 1.023 177.839 176.600 0.360 0.000 1.075 156 K CA -0.186 56.262 56.287 0.268 0.000 1.141 156 K CB 1.109 33.676 32.500 0.111 0.000 0.896 156 K HN -0.029 nan 8.250 nan 0.000 0.470 157 G N -0.007 108.970 108.800 0.296 0.000 3.324 157 G HA2 -0.000 3.619 3.960 -0.567 0.000 0.251 157 G HA3 -0.000 3.619 3.960 -0.567 0.000 0.251 157 G C 1.109 176.149 174.900 0.234 0.000 1.072 157 G CA -0.214 45.051 45.100 0.274 0.000 0.787 157 G HN 0.074 nan 8.290 nan 0.000 0.537 158 V N -0.305 119.722 119.914 0.189 0.000 2.568 158 V HA -0.194 3.585 4.120 -0.567 0.000 0.253 158 V C 2.304 178.343 176.094 -0.092 0.000 1.072 158 V CA 1.336 63.644 62.300 0.014 0.000 1.084 158 V CB -0.741 31.068 31.823 -0.023 0.000 0.676 158 V HN 0.601 nan 8.190 nan 0.000 0.469 159 W N 0.389 121.697 121.300 0.013 0.000 2.331 159 W HA -0.130 4.207 4.660 -0.539 0.000 0.291 159 W C 2.701 179.207 176.519 -0.022 0.000 1.214 159 W CA 1.157 58.482 57.345 -0.035 0.000 1.228 159 W CB -0.437 29.047 29.460 0.040 0.000 1.135 159 W HN 0.096 nan 8.180 nan 0.000 0.537 160 R N -0.641 119.989 120.500 0.217 0.000 2.090 160 R HA -0.114 3.886 4.340 -0.567 0.000 0.228 160 R C 2.034 178.390 176.300 0.093 0.000 1.110 160 R CA 1.011 57.197 56.100 0.143 0.000 0.973 160 R CB -0.906 29.475 30.300 0.136 0.000 0.869 160 R HN 0.189 nan 8.270 nan 0.000 0.440 161 L N 1.128 122.392 121.223 0.067 0.000 2.027 161 L HA -0.094 3.906 4.340 -0.567 0.000 0.206 161 L C 2.072 178.967 176.870 0.042 0.000 1.074 161 L CA 1.511 56.392 54.840 0.069 0.000 0.745 161 L CB -0.384 41.694 42.059 0.032 0.000 0.898 161 L HN 0.074 nan 8.230 nan 0.000 0.433 162 I N -0.667 119.868 120.570 -0.058 0.000 2.208 162 I HA -0.308 3.522 4.170 -0.567 0.000 0.245 162 I C 1.992 178.105 176.117 -0.006 0.000 1.097 162 I CA 1.513 62.749 61.300 -0.106 0.000 1.363 162 I CB -0.213 37.603 38.000 -0.307 0.000 1.051 162 I HN 0.341 nan 8.210 nan 0.000 0.413 163 E N -0.186 120.042 120.200 0.048 0.000 2.474 163 E HA -0.065 3.945 4.350 -0.567 0.000 0.194 163 E C 2.101 178.728 176.600 0.046 0.000 1.041 163 E CA 0.733 57.172 56.400 0.065 0.000 0.874 163 E CB 0.150 29.913 29.700 0.106 0.000 0.914 163 E HN 0.487 nan 8.360 nan 0.000 0.498 164 S N -0.205 115.520 115.700 0.041 0.000 2.423 164 S HA -0.051 4.078 4.470 -0.567 0.000 0.231 164 S C 1.874 176.469 174.600 -0.007 0.000 1.014 164 S CA 0.928 59.141 58.200 0.021 0.000 0.965 164 S CB -0.185 63.029 63.200 0.024 0.000 0.785 164 S HN 0.350 nan 8.310 nan 0.000 0.495 165 G N 1.516 110.311 108.800 -0.008 0.000 2.184 165 G HA2 -0.322 3.297 3.960 -0.567 0.000 0.264 165 G HA3 -0.322 3.297 3.960 -0.567 0.000 0.264 165 G C 0.931 175.786 174.900 -0.075 0.000 0.975 165 G CA 0.447 45.532 45.100 -0.025 0.000 0.642 165 G HN 0.594 nan 8.290 nan 0.000 0.536 166 R N -0.437 119.968 120.500 -0.157 0.000 2.153 166 R HA 0.161 4.160 4.340 -0.567 0.000 0.218 166 R C 0.629 176.662 176.300 -0.444 0.000 1.072 166 R CA 1.094 56.988 56.100 -0.342 0.000 0.990 166 R CB 0.053 30.033 30.300 -0.534 0.000 0.889 166 R HN 0.673 nan 8.270 nan 0.000 0.452 167 H N -1.317 117.749 119.070 -0.007 0.000 2.690 167 H HA 0.371 4.901 4.556 -0.043 0.000 0.368 167 H C -0.020 175.304 175.328 -0.006 0.000 1.150 167 H CA -0.824 55.219 56.048 -0.008 0.000 1.174 167 H CB 1.616 31.369 29.762 -0.015 0.000 1.684 167 H HN 0.103 nan 8.280 nan 0.000 0.538 168 G N 0.764 109.644 108.800 0.132 0.000 2.340 168 G HA2 0.348 3.967 3.960 -0.567 0.000 0.245 168 G HA3 0.348 3.967 3.960 -0.567 0.000 0.245 168 G C -0.702 174.240 174.900 0.069 0.000 1.294 168 G CA -0.210 44.935 45.100 0.075 0.000 0.896 168 G HN 0.402 nan 8.290 nan 0.000 0.522 169 V N 3.883 123.820 119.914 0.039 0.000 2.409 169 V HA 0.357 4.136 4.120 -0.567 0.000 0.290 169 V C 0.337 176.438 176.094 0.011 0.000 1.017 169 V CA -0.832 61.477 62.300 0.015 0.000 0.841 169 V CB 1.323 33.136 31.823 -0.016 0.000 1.003 169 V HN 0.842 nan 8.190 nan 0.000 0.426 170 R N 4.109 124.620 120.500 0.019 0.000 2.254 170 R HA 0.519 4.519 4.340 -0.567 0.000 0.318 170 R C -0.168 176.129 176.300 -0.004 0.000 1.031 170 R CA -0.581 55.521 56.100 0.004 0.000 0.905 170 R CB 0.801 31.099 30.300 -0.004 0.000 1.050 170 R HN 0.622 nan 8.270 nan 0.000 0.456 171 R N 4.651 125.146 120.500 -0.009 0.000 2.202 171 R HA 0.306 4.306 4.340 -0.567 0.000 0.334 171 R C -0.461 175.821 176.300 -0.030 0.000 1.036 171 R CA -0.544 55.549 56.100 -0.012 0.000 0.878 171 R CB 0.918 31.218 30.300 0.000 0.000 1.067 171 R HN 0.404 nan 8.270 nan 0.000 0.457 172 I N 4.008 124.550 120.570 -0.046 0.000 2.330 172 I HA 0.269 4.099 4.170 -0.567 0.000 0.289 172 I C 0.719 176.773 176.117 -0.105 0.000 1.001 172 I CA -0.592 60.666 61.300 -0.070 0.000 1.193 172 I CB 1.047 39.003 38.000 -0.072 0.000 1.345 172 I HN 0.424 nan 8.210 nan 0.000 0.461 173 R N 4.287 124.735 120.500 -0.088 0.000 2.491 173 R HA 0.436 4.435 4.340 -0.567 0.000 0.283 173 R C -0.788 175.433 176.300 -0.132 0.000 1.072 173 R CA -0.249 55.791 56.100 -0.099 0.000 1.048 173 R CB 1.162 31.430 30.300 -0.052 0.000 0.983 173 R HN 0.334 nan 8.270 nan 0.000 0.450 174 V N 2.644 122.443 119.914 -0.192 0.000 2.531 174 V HA 0.036 3.815 4.120 -0.567 0.000 0.301 174 V C -0.173 175.901 176.094 -0.033 0.000 1.034 174 V CA -0.745 61.455 62.300 -0.165 0.000 0.865 174 V CB 1.876 33.471 31.823 -0.381 0.000 0.995 174 V HN 0.618 nan 8.190 nan 0.000 0.424 175 D N 3.857 124.265 120.400 0.014 0.000 2.713 175 D HA 0.587 4.887 4.640 -0.567 0.000 0.229 175 D C 0.024 176.377 176.300 0.088 0.000 1.136 175 D CA 0.547 54.574 54.000 0.045 0.000 1.010 175 D CB 0.192 41.006 40.800 0.024 0.000 1.084 175 D HN 0.854 nan 8.370 nan 0.000 0.495 176 A N 1.776 124.692 122.820 0.161 0.000 2.564 176 A HA 0.469 4.448 4.320 -0.567 0.000 0.291 176 A C -1.039 176.691 177.584 0.244 0.000 1.102 176 A CA -0.922 51.228 52.037 0.189 0.000 0.660 176 A CB 0.979 20.113 19.000 0.224 0.000 1.283 176 A HN 0.160 nan 8.150 nan 0.000 0.430 177 D N 0.246 120.710 120.400 0.107 0.000 2.354 177 D HA 0.427 4.727 4.640 -0.567 0.000 0.247 177 D C 0.349 176.484 176.300 -0.275 0.000 1.138 177 D CA -0.075 53.935 54.000 0.017 0.000 0.958 177 D CB 1.221 42.009 40.800 -0.020 0.000 1.144 177 D HN 0.297 nan 8.370 nan 0.000 0.458 178 V N 3.402 123.075 119.914 -0.403 0.000 2.644 178 V HA 0.013 3.793 4.120 -0.567 0.000 0.305 178 V C -1.659 174.147 176.094 -0.481 0.000 1.053 178 V CA -0.691 61.155 62.300 -0.756 0.000 1.186 178 V CB -0.199 31.465 31.823 -0.266 0.000 0.895 178 V HN 0.489 nan 8.190 nan 0.000 0.490 179 P HA 0.134 nan 4.420 nan 0.000 0.268 179 P C -0.292 176.920 177.300 -0.146 0.000 1.205 179 P CA -0.227 62.736 63.100 -0.229 0.000 0.771 179 P CB 0.591 32.196 31.700 -0.158 0.000 0.858 180 L N 2.789 123.950 121.223 -0.104 0.000 2.461 180 L HA 0.160 4.159 4.340 -0.567 0.000 0.272 180 L C 1.343 178.170 176.870 -0.071 0.000 1.197 180 L CA 0.376 55.169 54.840 -0.078 0.000 0.836 180 L CB 0.022 42.039 42.059 -0.069 0.000 1.105 180 L HN 0.548 nan 8.230 nan 0.000 0.477 181 D N 1.202 121.565 120.400 -0.061 0.000 2.687 181 D HA 0.499 4.799 4.640 -0.567 0.000 0.264 181 D C -1.099 175.174 176.300 -0.046 0.000 1.091 181 D CA -0.505 53.458 54.000 -0.063 0.000 1.123 181 D CB 2.488 43.241 40.800 -0.078 0.000 1.407 181 D HN 0.161 nan 8.370 nan 0.000 0.591 182 V N 1.224 121.112 119.914 -0.043 0.000 2.398 182 V HA 0.165 3.944 4.120 -0.567 0.000 0.282 182 V C -0.462 175.626 176.094 -0.010 0.000 1.014 182 V CA -0.525 61.761 62.300 -0.024 0.000 0.838 182 V CB 1.278 33.086 31.823 -0.024 0.000 1.018 182 V HN 0.511 nan 8.190 nan 0.000 0.432 183 D N 1.892 122.297 120.400 0.009 0.000 2.394 183 D HA 0.109 4.409 4.640 -0.567 0.000 0.226 183 D C 1.104 177.443 176.300 0.064 0.000 0.990 183 D CA 1.049 55.072 54.000 0.038 0.000 0.902 183 D CB 1.024 41.844 40.800 0.033 0.000 1.038 183 D HN 0.682 nan 8.370 nan 0.000 0.499 184 T N -4.223 110.371 114.554 0.066 0.000 2.887 184 T HA 0.133 4.143 4.350 -0.567 0.000 0.292 184 T C 0.582 175.375 174.700 0.154 0.000 1.087 184 T CA -0.857 61.313 62.100 0.118 0.000 1.009 184 T CB 1.655 70.586 68.868 0.105 0.000 1.203 184 T HN 0.053 nan 8.240 nan 0.000 0.518 185 W N 0.797 122.139 121.300 0.071 0.000 2.342 185 W HA -0.149 4.171 4.660 -0.567 0.000 0.297 185 W C 1.377 177.970 176.519 0.123 0.000 1.213 185 W CA 2.216 59.632 57.345 0.119 0.000 1.251 185 W CB -0.338 29.177 29.460 0.091 0.000 1.136 185 W HN 0.993 nan 8.180 nan 0.000 0.526 186 D N 0.388 120.905 120.400 0.196 0.000 2.123 186 D HA -0.221 4.079 4.640 -0.567 0.000 0.196 186 D C 1.627 177.912 176.300 -0.024 0.000 0.992 186 D CA 2.008 56.057 54.000 0.081 0.000 0.833 186 D CB -0.240 40.612 40.800 0.086 0.000 0.954 186 D HN -0.091 nan 8.370 nan 0.000 0.455 187 D N -0.924 119.471 120.400 -0.010 0.000 2.123 187 D HA -0.205 4.095 4.640 -0.567 0.000 0.196 187 D C 1.711 177.965 176.300 -0.077 0.000 0.992 187 D CA 0.794 54.773 54.000 -0.035 0.000 0.833 187 D CB -0.511 40.282 40.800 -0.011 0.000 0.954 187 D HN 0.363 nan 8.370 nan 0.000 0.455 188 Y N 2.148 122.281 120.300 -0.279 0.000 2.145 188 Y HA -0.177 4.032 4.550 -0.568 0.000 0.286 188 Y C 2.008 177.688 175.900 -0.367 0.000 1.145 188 Y CA 1.506 59.367 58.100 -0.398 0.000 1.148 188 Y CB -0.215 37.815 38.460 -0.718 0.000 0.981 188 Y HN -0.094 nan 8.280 nan 0.000 0.507 189 E N 0.293 120.118 120.200 -0.625 0.000 2.110 189 E HA -0.257 3.753 4.350 -0.567 0.000 0.193 189 E C 2.363 178.761 176.600 -0.336 0.000 0.988 189 E CA 1.353 57.430 56.400 -0.539 0.000 0.804 189 E CB -0.377 29.174 29.700 -0.247 0.000 0.745 189 E HN 0.514 nan 8.360 nan 0.000 0.458 190 R N 0.720 121.088 120.500 -0.220 0.000 2.075 190 R HA -0.126 3.873 4.340 -0.567 0.000 0.232 190 R C 2.487 178.696 176.300 -0.152 0.000 1.126 190 R CA 0.814 56.828 56.100 -0.144 0.000 0.963 190 R CB -0.204 30.041 30.300 -0.091 0.000 0.858 190 R HN 0.103 nan 8.270 nan 0.000 0.435 191 L N 0.962 122.082 121.223 -0.171 0.000 2.056 191 L HA -0.107 3.892 4.340 -0.567 0.000 0.207 191 L C 2.091 178.858 176.870 -0.172 0.000 1.078 191 L CA 1.419 56.177 54.840 -0.137 0.000 0.749 191 L CB -0.557 41.450 42.059 -0.086 0.000 0.901 191 L HN 0.274 nan 8.230 nan 0.000 0.433 192 L N 0.042 121.081 121.223 -0.306 0.000 2.046 192 L HA -0.068 3.932 4.340 -0.567 0.000 0.208 192 L C 2.495 179.251 176.870 -0.191 0.000 1.077 192 L CA 2.045 56.707 54.840 -0.298 0.000 0.747 192 L CB -1.077 40.656 42.059 -0.545 0.000 0.896 192 L HN 0.275 nan 8.230 nan 0.000 0.432 193 A N -1.501 121.208 122.820 -0.185 0.000 1.978 193 A HA -0.189 3.791 4.320 -0.567 0.000 0.220 193 A C 2.394 179.927 177.584 -0.086 0.000 1.170 193 A CA 1.995 53.961 52.037 -0.118 0.000 0.636 193 A CB -0.875 18.062 19.000 -0.104 0.000 0.810 193 A HN 0.543 nan 8.150 nan 0.000 0.448 194 S N -0.642 115.006 115.700 -0.087 0.000 2.387 194 S HA -0.090 4.040 4.470 -0.567 0.000 0.226 194 S C 1.887 176.455 174.600 -0.053 0.000 1.026 194 S CA 1.280 59.443 58.200 -0.062 0.000 0.972 194 S CB -0.334 62.830 63.200 -0.060 0.000 0.814 194 S HN 0.357 nan 8.310 nan 0.000 0.477 195 V N 1.486 121.363 119.914 -0.061 0.000 2.307 195 V HA -0.125 3.655 4.120 -0.567 0.000 0.245 195 V C 2.312 178.381 176.094 -0.041 0.000 1.045 195 V CA 1.356 63.628 62.300 -0.046 0.000 1.024 195 V CB -0.736 31.060 31.823 -0.045 0.000 0.651 195 V HN 0.322 nan 8.190 nan 0.000 0.449 196 V N 0.029 119.912 119.914 -0.051 0.000 2.332 196 V HA -0.301 3.479 4.120 -0.567 0.000 0.248 196 V C 2.569 178.644 176.094 -0.032 0.000 1.055 196 V CA 2.524 64.800 62.300 -0.041 0.000 1.038 196 V CB -0.782 31.012 31.823 -0.049 0.000 0.651 196 V HN 0.495 nan 8.190 nan 0.000 0.450 197 R N -0.392 120.087 120.500 -0.035 0.000 2.081 197 R HA -0.128 3.871 4.340 -0.567 0.000 0.235 197 R C 1.824 178.111 176.300 -0.021 0.000 1.131 197 R CA 1.485 57.568 56.100 -0.027 0.000 0.960 197 R CB -0.137 30.145 30.300 -0.029 0.000 0.856 197 R HN 0.368 nan 8.270 nan 0.000 0.436 198 L N 0.884 122.094 121.223 -0.022 0.000 2.591 198 L HA 0.149 4.148 4.340 -0.567 0.000 0.228 198 L C 1.071 177.933 176.870 -0.014 0.000 1.133 198 L CA 0.982 55.812 54.840 -0.017 0.000 0.880 198 L CB -0.668 41.381 42.059 -0.017 0.000 1.033 198 L HN 0.235 nan 8.230 nan 0.000 0.450 199 E N 0.000 120.191 120.200 -0.016 0.000 2.725 199 E HA 0.000 4.010 4.350 -0.567 0.000 0.291 199 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 199 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 199 E HN 0.000 nan 8.360 nan 0.000 0.440