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 1w2b_1_K DATA FIRST_RESID 1 DATA SEQUENCE TSKKKRQRGS RTHGGGSHKN RRGAGHRGGR GDAGRDKHEF HNHEPLGKSG DATA SEQUENCE FKRPQKVQEE AATIDVREID ENVTLLAADD VAEXXXXXFR VDVRDVVEEA DATA SEQUENCE DDADYVKVLG AGQVRHELTL IADDFSEGAR EKVEGAGGSV ELTDLGEERQ DATA SEQUENCE A 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.698 174.700 -0.004 0.000 1.109 1 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 1 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 2 S N 1.043 116.741 115.700 -0.003 0.000 2.578 2 S HA 0.562 5.032 4.470 -0.000 0.000 0.301 2 S C 1.248 175.846 174.600 -0.004 0.000 1.091 2 S CA -0.907 57.292 58.200 -0.001 0.000 1.032 2 S CB 2.116 65.317 63.200 0.003 0.000 1.064 2 S HN 0.869 nan 8.310 nan 0.000 0.508 3 K N 1.636 122.034 120.400 -0.002 0.000 2.077 3 K HA -0.228 4.092 4.320 -0.000 0.000 0.213 3 K C 1.773 178.369 176.600 -0.007 0.000 1.051 3 K CA 1.884 58.168 56.287 -0.004 0.000 0.929 3 K CB -0.313 32.189 32.500 0.004 0.000 0.715 3 K HN 0.690 nan 8.250 nan 0.000 0.451 4 K N 0.289 120.693 120.400 0.008 0.000 2.097 4 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 4 K C 2.129 178.728 176.600 -0.001 0.000 1.049 4 K CA 1.468 57.767 56.287 0.020 0.000 0.933 4 K CB -0.104 32.419 32.500 0.038 0.000 0.717 4 K HN 0.020 nan 8.250 nan 0.000 0.442 5 K N 1.525 121.922 120.400 -0.005 0.000 2.152 5 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 5 K C 1.473 178.054 176.600 -0.033 0.000 1.048 5 K CA 1.405 57.685 56.287 -0.011 0.000 0.933 5 K CB 0.069 32.564 32.500 -0.007 0.000 0.721 5 K HN 0.038 nan 8.250 nan 0.000 0.447 6 R N -0.261 120.211 120.500 -0.047 0.000 2.317 6 R HA 0.095 4.435 4.340 -0.000 0.000 0.208 6 R C 1.238 177.462 176.300 -0.126 0.000 0.914 6 R CA 0.005 56.065 56.100 -0.066 0.000 1.060 6 R CB 0.269 30.540 30.300 -0.049 0.000 1.015 6 R HN 0.193 nan 8.270 nan 0.000 0.498 7 Q N 0.527 120.215 119.800 -0.188 0.000 2.369 7 Q HA 0.007 4.347 4.340 -0.000 0.000 0.206 7 Q C 0.436 176.089 176.000 -0.579 0.000 0.963 7 Q CA 0.733 56.261 55.803 -0.459 0.000 0.894 7 Q CB 0.097 28.506 28.738 -0.547 0.000 0.965 7 Q HN 0.085 nan 8.270 nan 0.000 0.475 8 R N 0.297 120.646 120.500 -0.252 0.000 2.401 8 R HA 0.200 4.540 4.340 -0.000 0.000 0.299 8 R C 0.932 177.175 176.300 -0.094 0.000 1.064 8 R CA 0.904 56.933 56.100 -0.119 0.000 1.000 8 R CB 0.205 30.483 30.300 -0.037 0.000 0.973 8 R HN 0.444 nan 8.270 nan 0.000 0.438 9 G N 1.321 110.090 108.800 -0.052 0.000 2.194 9 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.236 9 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.236 9 G C 0.627 175.504 174.900 -0.037 0.000 0.987 9 G CA 0.484 45.565 45.100 -0.031 0.000 0.635 9 G HN 0.608 nan 8.290 nan 0.000 0.520 10 S N 0.323 115.976 115.700 -0.079 0.000 2.575 10 S HA 0.315 4.785 4.470 -0.000 0.000 0.215 10 S C 1.576 176.187 174.600 0.020 0.000 0.966 10 S CA 1.207 59.373 58.200 -0.057 0.000 0.911 10 S CB 0.220 63.347 63.200 -0.121 0.000 0.780 10 S HN 1.412 nan 8.310 nan 0.000 0.514 11 R N 0.716 121.256 120.500 0.067 0.000 1.408 11 R HA -0.310 4.030 4.340 -0.000 0.000 0.053 11 R C 1.156 177.572 176.300 0.193 0.000 0.951 11 R CA 2.815 58.984 56.100 0.116 0.000 1.922 11 R CB -2.629 27.704 30.300 0.055 0.000 0.338 11 R HN 0.686 nan 8.270 nan 0.000 0.706 12 T N -2.752 111.896 114.554 0.157 0.000 3.105 12 T HA 0.191 4.541 4.350 -0.000 0.000 0.253 12 T C 0.406 175.233 174.700 0.212 0.000 1.047 12 T CA 0.447 62.637 62.100 0.150 0.000 0.944 12 T CB -0.329 68.594 68.868 0.090 0.000 1.016 12 T HN 0.618 nan 8.240 nan 0.000 0.544 13 H N 1.235 120.310 119.070 0.008 0.000 2.635 13 H HA -0.258 4.298 4.556 -0.000 0.000 0.314 13 H C 1.613 176.946 175.328 0.008 0.000 1.071 13 H CA 0.749 56.801 56.048 0.007 0.000 1.144 13 H CB -1.609 28.157 29.762 0.006 0.000 1.405 13 H HN 0.839 nan 8.280 nan 0.000 0.398 14 G N -1.494 107.365 108.800 0.098 0.000 2.175 14 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.244 14 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.244 14 G C 1.096 176.031 174.900 0.058 0.000 0.982 14 G CA 0.260 45.397 45.100 0.063 0.000 0.641 14 G HN 0.810 nan 8.290 nan 0.000 0.527 15 G N 0.275 109.110 108.800 0.059 0.000 3.210 15 G HA2 0.530 4.490 3.960 -0.000 0.000 0.220 15 G HA3 0.530 4.490 3.960 -0.000 0.000 0.220 15 G C 1.647 176.557 174.900 0.017 0.000 1.200 15 G CA 1.421 46.537 45.100 0.027 0.000 0.834 15 G HN 1.960 nan 8.290 nan 0.000 0.524 16 G N 0.176 108.996 108.800 0.034 0.000 2.574 16 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.286 16 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.286 16 G C 0.658 175.581 174.900 0.038 0.000 1.212 16 G CA 0.267 45.387 45.100 0.033 0.000 0.979 16 G HN 1.208 nan 8.290 nan 0.000 0.557 17 S N 0.995 116.718 115.700 0.039 0.000 2.552 17 S HA 0.177 4.647 4.470 -0.000 0.000 0.289 17 S C 1.751 176.403 174.600 0.087 0.000 1.304 17 S CA 0.907 59.151 58.200 0.074 0.000 1.063 17 S CB 0.336 63.575 63.200 0.066 0.000 0.848 17 S HN 1.542 nan 8.310 nan 0.000 0.499 18 H N 4.499 123.554 119.070 -0.025 0.000 2.560 18 H HA 0.058 4.614 4.556 -0.000 0.000 0.283 18 H C 0.866 176.164 175.328 -0.049 0.000 1.028 18 H CA 1.358 57.386 56.048 -0.033 0.000 1.221 18 H CB -0.078 29.672 29.762 -0.020 0.000 1.363 18 H HN 0.666 nan 8.280 nan 0.000 0.594 19 K N 0.102 120.361 120.400 -0.234 0.000 2.458 19 K HA 0.028 4.348 4.320 -0.000 0.000 0.194 19 K C 0.946 177.418 176.600 -0.214 0.000 1.024 19 K CA -0.106 55.988 56.287 -0.323 0.000 1.108 19 K CB 0.425 32.862 32.500 -0.105 0.000 0.846 19 K HN 0.250 nan 8.250 nan 0.000 0.518 20 N N 1.339 119.916 118.700 -0.206 0.000 2.255 20 N HA -0.008 4.732 4.740 -0.000 0.000 0.192 20 N C 0.272 175.480 175.510 -0.504 0.000 1.049 20 N CA 0.667 53.533 53.050 -0.305 0.000 0.886 20 N CB -0.034 38.306 38.487 -0.245 0.000 1.064 20 N HN -0.040 nan 8.380 nan 0.000 0.457 21 R N 1.990 122.245 120.500 -0.409 0.000 2.630 21 R HA 0.069 4.409 4.340 -0.000 0.000 0.286 21 R C 0.630 176.806 176.300 -0.207 0.000 1.391 21 R CA 0.415 56.314 56.100 -0.335 0.000 1.027 21 R CB 0.223 30.417 30.300 -0.178 0.000 1.099 21 R HN 0.234 nan 8.270 nan 0.000 0.525 22 R N 0.049 120.440 120.500 -0.182 0.000 2.624 22 R HA 0.366 4.706 4.340 -0.000 0.000 0.104 22 R C 1.029 177.312 176.300 -0.029 0.000 1.178 22 R CA -0.314 55.728 56.100 -0.096 0.000 0.986 22 R CB -0.069 30.175 30.300 -0.094 0.000 0.855 22 R HN 0.490 nan 8.270 nan 0.000 0.386 23 G N -0.514 108.283 108.800 -0.005 0.000 2.504 23 G HA2 0.302 4.262 3.960 -0.000 0.000 0.257 23 G HA3 0.302 4.262 3.960 -0.000 0.000 0.257 23 G C 0.495 175.427 174.900 0.054 0.000 1.451 23 G CA 0.261 45.372 45.100 0.018 0.000 1.059 23 G HN 0.505 nan 8.290 nan 0.000 0.550 24 A N -1.052 121.794 122.820 0.042 0.000 2.168 24 A HA 0.216 4.536 4.320 -0.000 0.000 0.215 24 A C 2.428 180.043 177.584 0.050 0.000 1.152 24 A CA 1.716 53.781 52.037 0.047 0.000 0.716 24 A CB -0.736 18.284 19.000 0.033 0.000 0.794 24 A HN 0.922 nan 8.150 nan 0.000 0.465 25 G N -0.847 107.982 108.800 0.048 0.000 2.442 25 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.219 25 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.219 25 G C 1.408 176.344 174.900 0.061 0.000 1.141 25 G CA 1.315 46.436 45.100 0.035 0.000 0.763 25 G HN 0.738 nan 8.290 nan 0.000 0.554 26 H N 0.526 119.588 119.070 -0.012 0.000 2.561 26 H HA 0.142 4.698 4.556 -0.000 0.000 0.278 26 H C 2.287 177.619 175.328 0.006 0.000 1.014 26 H CA 0.834 56.877 56.048 -0.009 0.000 1.211 26 H CB 0.085 29.839 29.762 -0.014 0.000 1.365 26 H HN 0.326 nan 8.280 nan 0.000 0.594 27 R N -1.287 119.189 120.500 -0.041 0.000 2.437 27 R HA 0.219 4.559 4.340 -0.000 0.000 0.257 27 R C 0.806 177.107 176.300 0.002 0.000 0.927 27 R CA 0.435 56.499 56.100 -0.061 0.000 1.078 27 R CB 0.803 31.101 30.300 -0.003 0.000 1.161 27 R HN 0.328 nan 8.270 nan 0.000 0.529 28 G N 1.307 110.115 108.800 0.014 0.000 2.198 28 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.257 28 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.257 28 G C 0.322 175.300 174.900 0.130 0.000 1.042 28 G CA 0.158 45.290 45.100 0.054 0.000 0.791 28 G HN 0.737 nan 8.290 nan 0.000 0.502 29 G N -1.877 106.966 108.800 0.071 0.000 2.576 29 G HA2 0.340 4.300 3.960 -0.000 0.000 0.686 29 G HA3 0.340 4.300 3.960 -0.000 0.000 0.686 29 G C -0.421 174.513 174.900 0.057 0.000 1.242 29 G CA 0.096 45.240 45.100 0.074 0.000 0.819 29 G HN 0.993 nan 8.290 nan 0.000 0.655 30 R N 0.740 121.266 120.500 0.043 0.000 2.537 30 R HA 0.556 4.896 4.340 -0.000 0.000 0.280 30 R C 1.680 178.001 176.300 0.034 0.000 1.058 30 R CA 2.289 58.409 56.100 0.034 0.000 1.057 30 R CB 0.493 30.809 30.300 0.027 0.000 0.973 30 R HN 2.532 nan 8.270 nan 0.000 0.438 31 G N 2.916 111.735 108.800 0.032 0.000 2.583 31 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.292 31 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.292 31 G C -0.157 174.770 174.900 0.044 0.000 1.203 31 G CA 0.406 45.525 45.100 0.033 0.000 0.987 31 G HN 0.686 nan 8.290 nan 0.000 0.554 32 D N 2.365 122.795 120.400 0.050 0.000 2.370 32 D HA 0.457 5.096 4.640 -0.000 0.000 0.230 32 D C 1.477 177.787 176.300 0.017 0.000 1.143 32 D CA 0.774 54.820 54.000 0.076 0.000 0.834 32 D CB -0.197 40.669 40.800 0.110 0.000 0.944 32 D HN 0.823 nan 8.370 nan 0.000 0.504 33 A N -0.145 122.681 122.820 0.010 0.000 2.504 33 A HA 0.324 4.644 4.320 -0.000 0.000 0.242 33 A C 1.690 179.207 177.584 -0.112 0.000 1.100 33 A CA 0.733 52.764 52.037 -0.009 0.000 0.786 33 A CB -0.193 18.835 19.000 0.046 0.000 1.050 33 A HN 0.384 nan 8.150 nan 0.000 0.512 34 G N -0.133 108.580 108.800 -0.146 0.000 2.244 34 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.274 34 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.274 34 G C 0.736 175.344 174.900 -0.486 0.000 1.002 34 G CA 1.416 46.246 45.100 -0.450 0.000 0.740 34 G HN 1.559 nan 8.290 nan 0.000 0.516 35 R N 0.343 120.622 120.500 -0.369 0.000 2.328 35 R HA 0.096 4.436 4.340 -0.000 0.000 0.207 35 R C 1.444 177.538 176.300 -0.344 0.000 1.056 35 R CA 1.866 57.616 56.100 -0.584 0.000 1.016 35 R CB -0.179 29.932 30.300 -0.315 0.000 0.872 35 R HN 0.485 nan 8.270 nan 0.000 0.471 36 D N -1.576 118.707 120.400 -0.195 0.000 2.500 36 D HA 0.123 4.763 4.640 -0.000 0.000 0.218 36 D C 0.404 176.667 176.300 -0.061 0.000 1.140 36 D CA -0.231 53.716 54.000 -0.089 0.000 0.830 36 D CB 0.352 41.114 40.800 -0.065 0.000 1.055 36 D HN -0.016 nan 8.370 nan 0.000 0.512 37 K N 0.755 121.100 120.400 -0.091 0.000 4.485 37 K HA 0.126 4.446 4.320 -0.000 0.000 0.264 37 K C 1.796 178.442 176.600 0.076 0.000 1.023 37 K CA -0.134 56.156 56.287 0.003 0.000 1.902 37 K CB -0.844 31.704 32.500 0.080 0.000 3.087 37 K HN 0.074 nan 8.250 nan 0.000 0.774 38 H N 1.605 120.742 119.070 0.111 0.000 2.539 38 H HA -0.014 4.542 4.556 -0.000 0.000 0.292 38 H C -0.319 175.081 175.328 0.121 0.000 1.069 38 H CA 1.022 57.151 56.048 0.135 0.000 1.244 38 H CB 0.050 29.856 29.762 0.073 0.000 1.365 38 H HN 0.376 nan 8.280 nan 0.000 0.575 39 E N 0.483 120.524 120.200 -0.265 0.000 3.306 39 E HA 0.091 4.441 4.350 -0.000 0.000 0.197 39 E C 0.162 176.570 176.600 -0.320 0.000 0.980 39 E CA -0.425 55.858 56.400 -0.196 0.000 1.259 39 E CB -0.092 29.465 29.700 -0.238 0.000 1.112 39 E HN 0.454 nan 8.360 nan 0.000 0.458 40 F N -0.362 119.425 119.950 -0.273 0.000 2.604 40 F HA 0.037 4.564 4.527 -0.000 0.000 0.298 40 F C 0.892 176.630 175.800 -0.103 0.000 1.131 40 F CA 0.137 57.977 58.000 -0.266 0.000 1.457 40 F CB -0.466 38.371 39.000 -0.273 0.000 1.095 40 F HN 0.001 nan 8.300 nan 0.000 0.574 41 H N 3.029 121.634 119.070 -0.775 0.000 3.138 41 H HA 0.049 4.605 4.556 -0.000 0.000 0.275 41 H C 0.233 175.525 175.328 -0.060 0.000 0.997 41 H CA 0.727 56.473 56.048 -0.503 0.000 1.460 41 H CB -0.544 28.916 29.762 -0.504 0.000 1.524 41 H HN 0.521 nan 8.280 nan 0.000 0.532 42 N N 2.054 120.801 118.700 0.078 0.000 2.815 42 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 42 N C -1.118 174.372 175.510 -0.034 0.000 1.114 42 N CA 0.095 53.165 53.050 0.033 0.000 0.717 42 N CB -1.052 37.427 38.487 -0.014 0.000 1.074 42 N HN 0.627 nan 8.380 nan 0.000 0.555 43 H N 0.755 119.829 119.070 0.007 0.000 2.762 43 H HA 0.227 4.783 4.556 -0.000 0.000 0.310 43 H C -0.509 174.835 175.328 0.027 0.000 1.004 43 H CA -0.498 55.558 56.048 0.013 0.000 1.267 43 H CB 0.714 30.484 29.762 0.013 0.000 1.437 43 H HN 0.117 nan 8.280 nan 0.000 0.498 44 E N 5.375 125.618 120.200 0.071 0.000 2.765 44 E HA -0.060 4.290 4.350 -0.000 0.000 0.256 44 E C -1.707 174.940 176.600 0.077 0.000 0.935 44 E CA -0.850 55.585 56.400 0.058 0.000 0.954 44 E CB 0.288 30.004 29.700 0.027 0.000 0.908 44 E HN 0.489 nan 8.360 nan 0.000 0.500 45 P HA -0.139 nan 4.420 nan 0.000 0.271 45 P C -0.244 177.077 177.300 0.036 0.000 1.212 45 P CA 0.498 63.627 63.100 0.048 0.000 0.788 45 P CB 0.588 32.306 31.700 0.030 0.000 0.865 46 L N 0.542 121.778 121.223 0.021 0.000 2.395 46 L HA 0.601 4.941 4.340 -0.000 0.000 0.269 46 L C 1.165 178.041 176.870 0.010 0.000 1.133 46 L CA 0.447 55.295 54.840 0.014 0.000 0.812 46 L CB 0.425 42.486 42.059 0.003 0.000 1.125 46 L HN 0.847 nan 8.230 nan 0.000 0.452 47 G N 1.958 110.765 108.800 0.011 0.000 2.362 47 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.656 47 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.656 47 G C -1.509 173.400 174.900 0.015 0.000 1.376 47 G CA -0.994 44.113 45.100 0.010 0.000 0.971 47 G HN 0.471 nan 8.290 nan 0.000 0.636 48 K N -0.371 120.038 120.400 0.016 0.000 2.087 48 K HA 0.751 5.071 4.320 -0.000 0.000 0.255 48 K C -0.152 176.464 176.600 0.026 0.000 0.988 48 K CA -0.560 55.740 56.287 0.022 0.000 0.915 48 K CB 1.805 34.319 32.500 0.023 0.000 1.043 48 K HN 0.561 nan 8.250 nan 0.000 0.457 49 S N 0.594 116.315 115.700 0.035 0.000 2.720 49 S HA 0.570 5.040 4.470 -0.000 0.000 0.278 49 S C -0.304 174.338 174.600 0.070 0.000 1.172 49 S CA 0.275 58.501 58.200 0.043 0.000 1.019 49 S CB 0.654 63.875 63.200 0.035 0.000 1.049 49 S HN 0.970 nan 8.310 nan 0.000 0.483 50 G N 4.015 112.868 108.800 0.088 0.000 2.697 50 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.240 50 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.240 50 G C -0.423 174.636 174.900 0.266 0.000 1.346 50 G CA 0.221 45.423 45.100 0.170 0.000 0.887 50 G HN 1.734 nan 8.290 nan 0.000 0.569 51 F N -1.893 118.056 119.950 -0.000 0.000 2.764 51 F HA 0.942 5.468 4.527 -0.000 0.000 0.347 51 F C -0.269 175.530 175.800 -0.002 0.000 1.151 51 F CA -1.472 56.527 58.000 -0.001 0.000 1.021 51 F CB 1.646 40.646 39.000 -0.000 0.000 1.438 51 F HN 0.604 nan 8.300 nan 0.000 0.516 52 K N 0.853 121.024 120.400 -0.381 0.000 2.469 52 K HA 0.489 4.809 4.320 -0.000 0.000 0.254 52 K C -1.481 174.813 176.600 -0.509 0.000 0.939 52 K CA -1.037 54.948 56.287 -0.504 0.000 0.812 52 K CB 3.043 35.420 32.500 -0.205 0.000 1.301 52 K HN 0.591 nan 8.250 nan 0.000 0.433 53 R N 2.023 122.248 120.500 -0.458 0.000 2.474 53 R HA 0.329 4.669 4.340 -0.000 0.000 0.295 53 R C -2.320 173.898 176.300 -0.137 0.000 0.980 53 R CA -2.013 53.933 56.100 -0.257 0.000 0.934 53 R CB 0.805 30.968 30.300 -0.229 0.000 1.101 53 R HN 0.427 nan 8.270 nan 0.000 0.469 54 P HA -0.158 nan 4.420 nan 0.000 0.261 54 P C -0.118 177.148 177.300 -0.056 0.000 1.165 54 P CA 0.529 63.599 63.100 -0.050 0.000 0.759 54 P CB 0.668 32.353 31.700 -0.025 0.000 0.772 55 Q N 2.725 122.493 119.800 -0.052 0.000 2.112 55 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 55 Q C 1.783 177.757 176.000 -0.044 0.000 0.987 55 Q CA 2.025 57.797 55.803 -0.051 0.000 0.858 55 Q CB -0.243 28.469 28.738 -0.044 0.000 0.905 55 Q HN 0.634 nan 8.270 nan 0.000 0.420 56 K N -0.307 120.073 120.400 -0.034 0.000 2.525 56 K HA 0.045 4.365 4.320 -0.000 0.000 0.192 56 K C 1.030 177.614 176.600 -0.028 0.000 1.029 56 K CA 0.543 56.812 56.287 -0.029 0.000 1.029 56 K CB 0.413 32.900 32.500 -0.021 0.000 0.814 56 K HN -0.029 nan 8.250 nan 0.000 0.503 57 V N 1.440 121.335 119.914 -0.031 0.000 3.444 57 V HA 0.041 4.161 4.120 -0.000 0.000 0.308 57 V C 0.067 176.140 176.094 -0.036 0.000 1.371 57 V CA 0.036 62.321 62.300 -0.025 0.000 1.141 57 V CB -0.379 31.434 31.823 -0.018 0.000 1.037 57 V HN 0.307 nan 8.190 nan 0.000 0.433 58 Q N 1.101 120.871 119.800 -0.049 0.000 2.340 58 Q HA 0.370 4.709 4.340 -0.000 0.000 0.259 58 Q C -0.428 175.527 176.000 -0.074 0.000 0.964 58 Q CA -0.108 55.657 55.803 -0.063 0.000 0.900 58 Q CB 1.701 30.396 28.738 -0.072 0.000 1.228 58 Q HN 0.512 nan 8.270 nan 0.000 0.449 59 E N 2.260 122.409 120.200 -0.086 0.000 2.194 59 E HA 0.065 4.415 4.350 -0.000 0.000 0.284 59 E C -0.736 175.748 176.600 -0.194 0.000 1.035 59 E CA -0.152 56.162 56.400 -0.142 0.000 0.836 59 E CB 0.995 30.608 29.700 -0.145 0.000 1.070 59 E HN 0.390 nan 8.360 nan 0.000 0.401 60 E N 2.781 122.853 120.200 -0.214 0.000 2.035 60 E HA 0.351 4.701 4.350 -0.000 0.000 0.271 60 E C -1.245 175.180 176.600 -0.292 0.000 0.953 60 E CA -0.611 55.668 56.400 -0.200 0.000 0.777 60 E CB 0.792 30.413 29.700 -0.132 0.000 1.104 60 E HN 0.530 nan 8.360 nan 0.000 0.408 61 A N 3.419 126.042 122.820 -0.328 0.000 2.328 61 A HA 0.608 4.928 4.320 -0.000 0.000 0.284 61 A C -0.063 177.446 177.584 -0.125 0.000 1.160 61 A CA -0.221 51.606 52.037 -0.349 0.000 0.818 61 A CB 0.954 19.799 19.000 -0.259 0.000 1.087 61 A HN 0.679 nan 8.150 nan 0.000 0.504 62 A N 2.508 125.285 122.820 -0.072 0.000 2.328 62 A HA 0.680 5.000 4.320 -0.000 0.000 0.284 62 A C 0.600 178.181 177.584 -0.004 0.000 1.160 62 A CA 0.288 52.305 52.037 -0.032 0.000 0.818 62 A CB 0.057 19.042 19.000 -0.025 0.000 1.087 62 A HN 1.518 nan 8.150 nan 0.000 0.504 63 T N -0.325 114.222 114.554 -0.013 0.000 2.916 63 T HA 0.772 5.122 4.350 -0.000 0.000 0.292 63 T C -0.500 174.188 174.700 -0.019 0.000 1.064 63 T CA -0.653 61.440 62.100 -0.013 0.000 1.011 63 T CB 1.376 70.241 68.868 -0.004 0.000 1.152 63 T HN 1.072 nan 8.240 nan 0.000 0.510 64 I N 0.495 121.050 120.570 -0.025 0.000 2.753 64 I HA 0.324 4.494 4.170 -0.000 0.000 0.291 64 I C -1.774 174.335 176.117 -0.015 0.000 1.425 64 I CA -0.703 60.585 61.300 -0.020 0.000 1.039 64 I CB 2.054 40.041 38.000 -0.023 0.000 1.349 64 I HN 0.724 nan 8.210 nan 0.000 0.430 65 D N 5.723 126.120 120.400 -0.004 0.000 2.253 65 D HA 0.200 4.840 4.640 -0.000 0.000 0.249 65 D C 1.358 177.666 176.300 0.013 0.000 1.049 65 D CA -0.165 53.839 54.000 0.006 0.000 0.929 65 D CB 2.489 43.292 40.800 0.006 0.000 1.176 65 D HN 0.483 nan 8.370 nan 0.000 0.437 66 V N 1.703 121.632 119.914 0.026 0.000 2.380 66 V HA -0.301 3.819 4.120 -0.000 0.000 0.251 66 V C 2.331 178.435 176.094 0.017 0.000 1.063 66 V CA 1.899 64.218 62.300 0.032 0.000 1.055 66 V CB -0.723 31.124 31.823 0.040 0.000 0.657 66 V HN 0.615 nan 8.190 nan 0.000 0.455 67 R N 0.813 121.318 120.500 0.008 0.000 2.133 67 R HA -0.299 4.041 4.340 -0.000 0.000 0.245 67 R C 2.477 178.778 176.300 0.001 0.000 1.137 67 R CA 2.613 58.713 56.100 0.000 0.000 0.947 67 R CB -0.596 29.703 30.300 -0.002 0.000 0.865 67 R HN 0.790 nan 8.270 nan 0.000 0.437 68 E N 0.231 120.432 120.200 0.001 0.000 2.007 68 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 68 E C 2.118 178.718 176.600 -0.001 0.000 0.999 68 E CA 1.875 58.274 56.400 -0.001 0.000 0.811 68 E CB -0.189 29.509 29.700 -0.003 0.000 0.762 68 E HN 0.448 nan 8.360 nan 0.000 0.450 69 I N 1.125 121.698 120.570 0.004 0.000 2.093 69 I HA -0.375 3.795 4.170 -0.000 0.000 0.239 69 I C 2.438 178.554 176.117 -0.001 0.000 1.026 69 I CA 2.077 63.381 61.300 0.006 0.000 1.295 69 I CB -0.628 37.387 38.000 0.025 0.000 1.007 69 I HN 0.277 nan 8.210 nan 0.000 0.401 70 D N 0.648 121.059 120.400 0.018 0.000 2.092 70 D HA -0.213 4.427 4.640 -0.000 0.000 0.193 70 D C 2.105 178.431 176.300 0.042 0.000 0.994 70 D CA 1.499 55.528 54.000 0.048 0.000 0.828 70 D CB -0.035 40.784 40.800 0.033 0.000 0.963 70 D HN 0.322 nan 8.370 nan 0.000 0.450 71 E N -0.609 119.600 120.200 0.015 0.000 2.273 71 E HA -0.145 4.205 4.350 -0.000 0.000 0.198 71 E C 0.502 177.098 176.600 -0.007 0.000 1.002 71 E CA 0.688 57.094 56.400 0.010 0.000 0.828 71 E CB -0.065 29.635 29.700 0.000 0.000 0.747 71 E HN 0.405 nan 8.360 nan 0.000 0.491 72 N N 0.276 118.959 118.700 -0.028 0.000 2.351 72 N HA 0.016 4.756 4.740 -0.000 0.000 0.254 72 N C 1.425 176.874 175.510 -0.102 0.000 1.241 72 N CA 0.186 53.206 53.050 -0.049 0.000 0.883 72 N CB 1.141 39.610 38.487 -0.030 0.000 1.202 72 N HN 0.043 nan 8.380 nan 0.000 0.512 73 V N -0.603 119.202 119.914 -0.181 0.000 2.255 73 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 73 V C 2.569 178.429 176.094 -0.390 0.000 1.051 73 V CA 2.356 64.429 62.300 -0.379 0.000 1.018 73 V CB -1.716 29.678 31.823 -0.715 0.000 0.641 73 V HN 0.310 nan 8.190 nan 0.000 0.445 74 T N -0.118 114.238 114.554 -0.329 0.000 2.867 74 T HA -0.032 4.318 4.350 -0.000 0.000 0.268 74 T C 1.750 176.418 174.700 -0.053 0.000 1.057 74 T CA 1.795 63.800 62.100 -0.157 0.000 1.136 74 T CB -0.828 67.979 68.868 -0.102 0.000 0.874 74 T HN 0.537 nan 8.240 nan 0.000 0.466 75 L N 0.110 121.297 121.223 -0.060 0.000 2.610 75 L HA 0.351 4.691 4.340 -0.000 0.000 0.232 75 L C 0.799 177.660 176.870 -0.014 0.000 1.149 75 L CA 0.313 55.138 54.840 -0.025 0.000 0.872 75 L CB -0.505 41.539 42.059 -0.025 0.000 0.992 75 L HN 0.241 nan 8.230 nan 0.000 0.447 76 L N 0.426 121.638 121.223 -0.019 0.000 2.709 76 L HA 0.367 4.707 4.340 -0.000 0.000 0.236 76 L C 1.347 178.250 176.870 0.054 0.000 1.266 76 L CA -0.292 54.553 54.840 0.008 0.000 0.987 76 L CB 0.884 42.940 42.059 -0.006 0.000 1.306 76 L HN 0.037 nan 8.230 nan 0.000 0.467 77 A N 0.840 123.693 122.820 0.054 0.000 2.072 77 A HA 0.147 4.467 4.320 -0.000 0.000 0.216 77 A C 1.974 179.593 177.584 0.058 0.000 1.156 77 A CA 1.062 53.144 52.037 0.075 0.000 0.701 77 A CB 0.068 19.101 19.000 0.054 0.000 0.816 77 A HN 0.556 nan 8.150 nan 0.000 0.458 78 A N -0.390 122.456 122.820 0.042 0.000 2.310 78 A HA 0.278 4.598 4.320 -0.000 0.000 0.230 78 A C -0.204 177.404 177.584 0.039 0.000 1.294 78 A CA 0.118 52.175 52.037 0.033 0.000 0.898 78 A CB -0.169 18.845 19.000 0.023 0.000 0.917 78 A HN 0.290 nan 8.150 nan 0.000 0.491 79 D N 0.577 121.012 120.400 0.059 0.000 2.602 79 D HA 0.221 4.861 4.640 -0.000 0.000 0.245 79 D C -1.382 174.975 176.300 0.095 0.000 1.325 79 D CA -0.373 53.669 54.000 0.070 0.000 0.952 79 D CB 1.086 41.929 40.800 0.072 0.000 1.317 79 D HN 0.139 nan 8.370 nan 0.000 0.577 80 D N 0.436 120.871 120.400 0.059 0.000 3.340 80 D HA -0.132 4.508 4.640 -0.000 0.000 0.137 80 D C -0.326 175.983 176.300 0.017 0.000 0.958 80 D CA 1.093 55.112 54.000 0.031 0.000 0.564 80 D CB 0.617 41.432 40.800 0.025 0.000 1.014 80 D HN -0.050 nan 8.370 nan 0.000 0.466 81 V N 1.446 121.300 119.914 -0.099 0.000 2.487 81 V HA 0.781 4.901 4.120 -0.000 0.000 0.298 81 V C 0.542 176.480 176.094 -0.261 0.000 1.028 81 V CA -0.373 61.726 62.300 -0.334 0.000 0.860 81 V CB 1.446 33.040 31.823 -0.381 0.000 0.991 81 V HN 0.756 nan 8.190 nan 0.000 0.427 82 A N 3.265 125.910 122.820 -0.293 0.000 2.985 82 A HA 0.961 5.281 4.320 -0.000 0.000 0.248 82 A C 0.394 177.881 177.584 -0.161 0.000 1.195 82 A CA 0.150 52.089 52.037 -0.164 0.000 0.798 82 A CB 0.167 19.120 19.000 -0.079 0.000 1.376 82 A HN 1.077 nan 8.150 nan 0.000 0.574 90 R N 1.410 122.028 120.500 0.197 0.000 2.532 90 R HA 0.831 5.171 4.340 -0.000 0.000 0.297 90 R C -2.357 174.016 176.300 0.121 0.000 0.984 90 R CA -0.671 55.502 56.100 0.122 0.000 0.884 90 R CB 2.185 32.524 30.300 0.065 0.000 1.182 90 R HN 0.644 nan 8.270 nan 0.000 0.442 91 V N 4.311 124.290 119.914 0.109 0.000 2.612 91 V HA 0.238 4.358 4.120 -0.000 0.000 0.301 91 V C -1.222 174.921 176.094 0.082 0.000 1.059 91 V CA -0.785 61.569 62.300 0.090 0.000 0.886 91 V CB 1.906 33.779 31.823 0.083 0.000 1.007 91 V HN 0.844 nan 8.190 nan 0.000 0.426 92 D N 5.346 125.784 120.400 0.065 0.000 2.359 92 D HA 0.105 4.745 4.640 -0.000 0.000 0.250 92 D C 1.256 177.582 176.300 0.043 0.000 1.264 92 D CA 0.184 54.218 54.000 0.058 0.000 0.911 92 D CB 1.724 42.550 40.800 0.044 0.000 1.056 92 D HN 0.452 nan 8.370 nan 0.000 0.499 93 V N 5.565 125.503 119.914 0.041 0.000 2.380 93 V HA -0.305 3.815 4.120 -0.000 0.000 0.251 93 V C 2.505 178.598 176.094 -0.001 0.000 1.063 93 V CA 1.683 63.989 62.300 0.011 0.000 1.055 93 V CB -0.576 31.230 31.823 -0.029 0.000 0.657 93 V HN 0.567 nan 8.190 nan 0.000 0.455 94 R N 0.346 120.847 120.500 0.001 0.000 2.139 94 R HA -0.177 4.163 4.340 -0.000 0.000 0.243 94 R C 1.742 178.046 176.300 0.007 0.000 1.145 94 R CA 1.708 57.810 56.100 0.003 0.000 0.976 94 R CB -0.428 29.878 30.300 0.011 0.000 0.866 94 R HN 0.592 nan 8.270 nan 0.000 0.449 95 D N -0.285 120.123 120.400 0.013 0.000 2.349 95 D HA -0.008 4.632 4.640 -0.000 0.000 0.224 95 D C 1.271 177.577 176.300 0.010 0.000 1.029 95 D CA 0.588 54.596 54.000 0.013 0.000 0.879 95 D CB 0.618 41.429 40.800 0.019 0.000 0.906 95 D HN 0.108 nan 8.370 nan 0.000 0.528 96 V N -0.029 119.889 119.914 0.007 0.000 2.806 96 V HA 0.000 4.120 4.120 -0.000 0.000 0.239 96 V C 1.137 177.230 176.094 -0.002 0.000 1.113 96 V CA 0.135 62.438 62.300 0.004 0.000 1.137 96 V CB 0.370 32.196 31.823 0.004 0.000 0.865 96 V HN -0.111 nan 8.190 nan 0.000 0.482 97 V N 2.195 122.105 119.914 -0.006 0.000 2.694 97 V HA -0.014 4.106 4.120 -0.000 0.000 0.306 97 V C 0.355 176.444 176.094 -0.008 0.000 1.054 97 V CA 0.326 62.620 62.300 -0.010 0.000 1.161 97 V CB -0.121 31.694 31.823 -0.014 0.000 0.916 97 V HN 0.509 nan 8.190 nan 0.000 0.490 98 E N 3.196 123.390 120.200 -0.010 0.000 2.277 98 E HA 0.428 4.778 4.350 -0.000 0.000 0.274 98 E C 0.265 176.857 176.600 -0.013 0.000 1.022 98 E CA -0.322 56.072 56.400 -0.010 0.000 0.853 98 E CB 0.742 30.437 29.700 -0.009 0.000 1.086 98 E HN 0.774 nan 8.360 nan 0.000 0.397 99 E N -0.255 119.937 120.200 -0.014 0.000 3.898 99 E HA -0.256 4.094 4.350 -0.000 0.000 0.328 99 E C 0.336 176.924 176.600 -0.020 0.000 0.770 99 E CA 0.524 56.913 56.400 -0.019 0.000 1.267 99 E CB -1.496 28.190 29.700 -0.023 0.000 1.646 99 E HN 0.543 nan 8.360 nan 0.000 0.420 100 A N 0.315 123.127 122.820 -0.014 0.000 2.252 100 A HA -0.085 4.235 4.320 -0.000 0.000 0.207 100 A C 1.464 179.043 177.584 -0.008 0.000 1.194 100 A CA 1.032 53.063 52.037 -0.010 0.000 0.809 100 A CB 0.066 19.064 19.000 -0.004 0.000 0.814 100 A HN 0.285 nan 8.150 nan 0.000 0.482 101 D N 0.305 120.698 120.400 -0.012 0.000 2.414 101 D HA -0.081 4.559 4.640 -0.000 0.000 0.237 101 D C 0.520 176.810 176.300 -0.018 0.000 0.975 101 D CA 1.027 55.020 54.000 -0.011 0.000 0.917 101 D CB -0.327 40.468 40.800 -0.009 0.000 1.061 101 D HN 0.640 nan 8.370 nan 0.000 0.480 102 D N 1.075 121.460 120.400 -0.025 0.000 2.325 102 D HA 0.152 4.792 4.640 -0.000 0.000 0.234 102 D C 0.185 176.455 176.300 -0.050 0.000 1.122 102 D CA -0.092 53.889 54.000 -0.033 0.000 0.850 102 D CB 0.223 41.004 40.800 -0.031 0.000 0.921 102 D HN -0.067 nan 8.370 nan 0.000 0.513 103 A N 0.671 123.460 122.820 -0.053 0.000 2.292 103 A HA 0.151 4.471 4.320 -0.000 0.000 0.319 103 A C 0.886 178.411 177.584 -0.098 0.000 1.206 103 A CA -0.634 51.351 52.037 -0.087 0.000 0.835 103 A CB 1.206 20.162 19.000 -0.074 0.000 1.164 103 A HN -0.087 nan 8.150 nan 0.000 0.505 104 D N 0.475 120.766 120.400 -0.181 0.000 2.265 104 D HA -0.078 4.562 4.640 -0.000 0.000 0.208 104 D C -0.311 175.950 176.300 -0.065 0.000 0.977 104 D CA 2.014 55.911 54.000 -0.172 0.000 0.871 104 D CB 0.021 40.651 40.800 -0.283 0.000 0.925 104 D HN 0.629 nan 8.370 nan 0.000 0.485 105 Y N -4.033 116.251 120.300 -0.027 0.000 2.765 105 Y HA 0.338 4.888 4.550 -0.000 0.000 0.350 105 Y C -1.586 174.282 175.900 -0.054 0.000 1.196 105 Y CA -1.569 56.510 58.100 -0.035 0.000 1.119 105 Y CB 0.475 38.916 38.460 -0.031 0.000 1.368 105 Y HN -0.342 nan 8.280 nan 0.000 0.463 106 V N 2.806 122.856 119.914 0.227 0.000 2.350 106 V HA 0.496 4.616 4.120 -0.000 0.000 0.276 106 V C -0.191 175.890 176.094 -0.023 0.000 1.028 106 V CA -0.624 61.720 62.300 0.074 0.000 0.860 106 V CB 0.939 32.755 31.823 -0.012 0.000 0.990 106 V HN 0.737 nan 8.190 nan 0.000 0.453 107 K N 4.272 124.667 120.400 -0.009 0.000 2.345 107 K HA 0.694 5.014 4.320 -0.000 0.000 0.255 107 K C -1.386 175.115 176.600 -0.164 0.000 0.934 107 K CA -0.583 55.627 56.287 -0.128 0.000 0.801 107 K CB 2.124 34.639 32.500 0.025 0.000 1.137 107 K HN 0.449 nan 8.250 nan 0.000 0.424 108 V N 5.966 125.698 119.914 -0.304 0.000 2.407 108 V HA 0.333 4.453 4.120 -0.000 0.000 0.278 108 V C -0.087 175.979 176.094 -0.047 0.000 1.037 108 V CA -0.755 61.441 62.300 -0.173 0.000 0.900 108 V CB 0.990 32.691 31.823 -0.203 0.000 0.983 108 V HN 0.681 nan 8.190 nan 0.000 0.459 109 L N 3.700 124.919 121.223 -0.007 0.000 2.334 109 L HA 0.635 4.975 4.340 -0.000 0.000 0.275 109 L C 0.997 177.888 176.870 0.035 0.000 1.036 109 L CA -0.551 54.302 54.840 0.021 0.000 0.807 109 L CB 1.400 43.467 42.059 0.013 0.000 1.231 109 L HN 0.739 nan 8.230 nan 0.000 0.438 110 G N 1.800 110.627 108.800 0.044 0.000 3.064 110 G HA2 0.502 4.462 3.960 -0.000 0.000 0.286 110 G HA3 0.502 4.462 3.960 -0.000 0.000 0.286 110 G C -0.154 174.761 174.900 0.025 0.000 0.834 110 G CA -0.107 45.017 45.100 0.041 0.000 1.856 110 G HN 0.655 nan 8.290 nan 0.000 0.559 111 A N 1.428 124.259 122.820 0.018 0.000 2.318 111 A HA 0.982 5.302 4.320 -0.000 0.000 0.317 111 A C 0.739 178.326 177.584 0.006 0.000 1.159 111 A CA 0.241 52.284 52.037 0.010 0.000 0.799 111 A CB 1.047 20.051 19.000 0.008 0.000 1.194 111 A HN 2.170 nan 8.150 nan 0.000 0.479 112 G N 1.426 110.227 108.800 0.001 0.000 2.512 112 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.210 112 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.210 112 G C -0.564 174.330 174.900 -0.010 0.000 1.295 112 G CA -0.163 44.934 45.100 -0.005 0.000 0.934 112 G HN 1.008 nan 8.290 nan 0.000 0.554 113 Q N -1.412 118.376 119.800 -0.021 0.000 2.297 113 Q HA 0.683 5.023 4.340 -0.000 0.000 0.269 113 Q C -0.706 175.267 176.000 -0.044 0.000 1.051 113 Q CA -0.962 54.822 55.803 -0.033 0.000 0.869 113 Q CB 2.798 31.508 28.738 -0.046 0.000 1.346 113 Q HN 0.729 nan 8.270 nan 0.000 0.457 114 V N 1.716 121.598 119.914 -0.054 0.000 2.340 114 V HA 0.298 4.418 4.120 -0.000 0.000 0.277 114 V C 0.105 176.125 176.094 -0.124 0.000 1.017 114 V CA -0.562 61.699 62.300 -0.064 0.000 0.820 114 V CB 0.823 32.639 31.823 -0.012 0.000 1.028 114 V HN 0.706 nan 8.190 nan 0.000 0.436 115 R N 1.366 121.700 120.500 -0.277 0.000 2.320 115 R HA 0.258 4.598 4.340 -0.000 0.000 0.211 115 R C 0.242 176.265 176.300 -0.462 0.000 0.931 115 R CA 0.212 56.086 56.100 -0.377 0.000 1.071 115 R CB 0.103 30.134 30.300 -0.448 0.000 1.025 115 R HN 0.674 nan 8.270 nan 0.000 0.495 116 H N 0.441 119.515 119.070 0.006 0.000 2.869 116 H HA 0.243 4.799 4.556 -0.000 0.000 0.342 116 H C -0.471 174.891 175.328 0.057 0.000 1.250 116 H CA -1.081 54.987 56.048 0.034 0.000 1.217 116 H CB 0.871 30.630 29.762 -0.004 0.000 1.917 116 H HN 0.040 nan 8.280 nan 0.000 0.586 117 E N 1.705 122.057 120.200 0.254 0.000 2.035 117 E HA 0.413 4.763 4.350 -0.000 0.000 0.271 117 E C -0.572 176.142 176.600 0.190 0.000 0.953 117 E CA -0.284 56.216 56.400 0.167 0.000 0.777 117 E CB 0.853 30.634 29.700 0.136 0.000 1.104 117 E HN 0.189 nan 8.360 nan 0.000 0.408 118 L N 2.680 123.988 121.223 0.142 0.000 2.322 118 L HA 0.385 4.725 4.340 -0.000 0.000 0.281 118 L C -0.171 176.758 176.870 0.098 0.000 1.014 118 L CA -0.780 54.143 54.840 0.138 0.000 0.815 118 L CB 1.917 44.049 42.059 0.121 0.000 1.247 118 L HN 0.457 nan 8.230 nan 0.000 0.421 119 T N 4.759 119.375 114.554 0.103 0.000 2.801 119 T HA 0.544 4.894 4.350 -0.000 0.000 0.306 119 T C -0.144 174.612 174.700 0.094 0.000 1.020 119 T CA -0.320 61.821 62.100 0.069 0.000 0.948 119 T CB 0.343 69.246 68.868 0.058 0.000 0.962 119 T HN 0.257 nan 8.240 nan 0.000 0.465 120 L N 4.058 125.343 121.223 0.103 0.000 2.325 120 L HA 0.646 4.986 4.340 -0.000 0.000 0.278 120 L C -0.270 176.753 176.870 0.255 0.000 1.023 120 L CA -0.999 53.958 54.840 0.195 0.000 0.811 120 L CB 1.708 43.957 42.059 0.317 0.000 1.249 120 L HN 0.474 nan 8.230 nan 0.000 0.431 121 I N 2.529 123.247 120.570 0.245 0.000 2.406 121 I HA 0.766 4.936 4.170 -0.000 0.000 0.290 121 I C -0.139 176.107 176.117 0.214 0.000 0.999 121 I CA -0.232 61.215 61.300 0.246 0.000 1.124 121 I CB 1.816 39.892 38.000 0.126 0.000 1.289 121 I HN 0.751 nan 8.210 nan 0.000 0.441 122 A N 4.581 127.550 122.820 0.248 0.000 2.564 122 A HA 0.400 4.720 4.320 -0.000 0.000 0.291 122 A C -0.329 177.223 177.584 -0.054 0.000 1.102 122 A CA -0.593 51.381 52.037 -0.105 0.000 0.660 122 A CB 1.225 19.838 19.000 -0.645 0.000 1.283 122 A HN 0.638 nan 8.150 nan 0.000 0.430 123 D N -0.148 120.161 120.400 -0.151 0.000 2.194 123 D HA 0.089 4.729 4.640 -0.000 0.000 0.204 123 D C -0.298 175.895 176.300 -0.178 0.000 0.964 123 D CA 1.857 55.782 54.000 -0.124 0.000 0.846 123 D CB 0.360 41.080 40.800 -0.134 0.000 0.962 123 D HN 0.578 nan 8.370 nan 0.000 0.490 124 D N -1.714 118.497 120.400 -0.314 0.000 2.717 124 D HA 0.330 4.970 4.640 -0.000 0.000 0.223 124 D C -1.657 174.438 176.300 -0.340 0.000 1.240 124 D CA -0.565 53.324 54.000 -0.186 0.000 0.801 124 D CB 1.216 41.837 40.800 -0.297 0.000 1.556 124 D HN -0.312 nan 8.370 nan 0.000 0.462 125 F N 0.374 120.293 119.950 -0.051 0.000 2.640 125 F HA 0.638 5.165 4.527 0.000 0.000 0.324 125 F C 0.396 176.186 175.800 -0.017 0.000 1.077 125 F CA -0.846 57.141 58.000 -0.022 0.000 0.965 125 F CB 1.876 40.867 39.000 -0.016 0.000 1.351 125 F HN 0.258 nan 8.300 nan 0.000 0.487 126 S N -0.984 114.832 115.700 0.193 0.000 2.578 126 S HA 0.402 4.872 4.470 -0.000 0.000 0.301 126 S C 0.548 175.205 174.600 0.095 0.000 1.091 126 S CA -0.722 57.542 58.200 0.106 0.000 1.032 126 S CB 1.888 65.130 63.200 0.070 0.000 1.064 126 S HN 0.725 nan 8.310 nan 0.000 0.508 127 E N 1.883 122.118 120.200 0.059 0.000 2.068 127 E HA -0.230 4.120 4.350 -0.000 0.000 0.207 127 E C 2.142 178.765 176.600 0.038 0.000 1.032 127 E CA 1.749 58.171 56.400 0.038 0.000 0.839 127 E CB -0.890 28.825 29.700 0.025 0.000 0.758 127 E HN 0.918 nan 8.360 nan 0.000 0.457 128 G N 0.810 109.633 108.800 0.038 0.000 2.505 128 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.220 128 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.220 128 G C 1.623 176.551 174.900 0.047 0.000 1.145 128 G CA 1.457 46.578 45.100 0.034 0.000 0.761 128 G HN 0.412 nan 8.290 nan 0.000 0.571 129 A N 0.727 123.593 122.820 0.076 0.000 1.841 129 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 129 A C 2.427 180.065 177.584 0.089 0.000 1.199 129 A CA 1.928 54.034 52.037 0.115 0.000 0.621 129 A CB -0.568 18.556 19.000 0.206 0.000 0.835 129 A HN 0.368 nan 8.150 nan 0.000 0.445 130 R N -0.621 119.918 120.500 0.065 0.000 2.113 130 R HA -0.176 4.164 4.340 -0.000 0.000 0.231 130 R C 2.288 178.580 176.300 -0.013 0.000 1.129 130 R CA 1.814 57.903 56.100 -0.018 0.000 0.915 130 R CB -0.567 29.706 30.300 -0.044 0.000 0.837 130 R HN 0.684 nan 8.270 nan 0.000 0.430 131 E N 0.541 120.740 120.200 -0.001 0.000 2.108 131 E HA -0.278 4.072 4.350 -0.000 0.000 0.203 131 E C 1.997 178.598 176.600 0.001 0.000 1.022 131 E CA 1.700 58.099 56.400 -0.002 0.000 0.823 131 E CB -0.055 29.647 29.700 0.003 0.000 0.744 131 E HN 0.330 nan 8.360 nan 0.000 0.456 132 K N 0.140 120.546 120.400 0.010 0.000 2.057 132 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 132 K C 2.221 178.827 176.600 0.009 0.000 1.050 132 K CA 1.083 57.376 56.287 0.010 0.000 0.935 132 K CB -0.017 32.493 32.500 0.016 0.000 0.715 132 K HN -0.009 nan 8.250 nan 0.000 0.439 133 V N 1.924 121.847 119.914 0.015 0.000 2.307 133 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 133 V C 1.964 178.060 176.094 0.004 0.000 1.045 133 V CA 1.745 64.055 62.300 0.017 0.000 1.024 133 V CB -0.425 31.410 31.823 0.021 0.000 0.651 133 V HN 0.321 nan 8.190 nan 0.000 0.449 134 E N 0.626 120.818 120.200 -0.014 0.000 2.077 134 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 134 E C 2.297 178.894 176.600 -0.006 0.000 0.989 134 E CA 1.262 57.652 56.400 -0.017 0.000 0.800 134 E CB -0.566 29.116 29.700 -0.028 0.000 0.746 134 E HN 0.629 nan 8.360 nan 0.000 0.452 135 G N 0.907 109.705 108.800 -0.005 0.000 2.501 135 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.220 135 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.220 135 G C 1.178 176.079 174.900 0.001 0.000 1.114 135 G CA 0.713 45.812 45.100 -0.003 0.000 0.757 135 G HN 0.309 nan 8.290 nan 0.000 0.559 136 A N -0.217 122.607 122.820 0.006 0.000 2.708 136 A HA 0.561 4.881 4.320 -0.000 0.000 0.293 136 A C 1.557 179.157 177.584 0.027 0.000 1.303 136 A CA 0.735 52.780 52.037 0.013 0.000 0.949 136 A CB -0.545 18.462 19.000 0.010 0.000 1.121 136 A HN 1.465 nan 8.150 nan 0.000 0.542 137 G N -0.869 107.942 108.800 0.018 0.000 2.273 137 G HA2 0.024 3.984 3.960 -0.000 0.000 0.280 137 G HA3 0.024 3.984 3.960 -0.000 0.000 0.280 137 G C 0.561 175.477 174.900 0.027 0.000 1.047 137 G CA 0.527 45.639 45.100 0.020 0.000 0.869 137 G HN 1.404 nan 8.290 nan 0.000 0.502 138 G N -1.184 107.628 108.800 0.020 0.000 2.932 138 G HA2 0.979 4.939 3.960 -0.000 0.000 0.283 138 G HA3 0.979 4.939 3.960 -0.000 0.000 0.283 138 G C -0.105 174.791 174.900 -0.007 0.000 1.336 138 G CA 0.341 45.454 45.100 0.022 0.000 1.056 138 G HN 1.676 nan 8.290 nan 0.000 0.522 139 S N -2.141 113.550 115.700 -0.016 0.000 2.564 139 S HA 0.689 5.159 4.470 -0.000 0.000 0.274 139 S C -1.534 173.004 174.600 -0.102 0.000 1.124 139 S CA -0.735 57.431 58.200 -0.058 0.000 0.869 139 S CB 2.083 65.259 63.200 -0.040 0.000 1.105 139 S HN 0.758 nan 8.310 nan 0.000 0.472 140 V N 1.870 121.657 119.914 -0.212 0.000 2.409 140 V HA 0.443 4.563 4.120 -0.000 0.000 0.290 140 V C -0.639 175.233 176.094 -0.369 0.000 1.017 140 V CA -0.398 61.645 62.300 -0.429 0.000 0.841 140 V CB 1.366 32.666 31.823 -0.872 0.000 1.003 140 V HN 0.969 nan 8.190 nan 0.000 0.426 141 E N 3.999 124.095 120.200 -0.173 0.000 2.134 141 E HA 0.372 4.722 4.350 -0.000 0.000 0.278 141 E C -0.965 175.679 176.600 0.073 0.000 0.959 141 E CA -0.846 55.524 56.400 -0.050 0.000 0.783 141 E CB 2.260 31.968 29.700 0.013 0.000 1.095 141 E HN 0.370 nan 8.360 nan 0.000 0.399 142 L N 3.489 124.747 121.223 0.059 0.000 2.281 142 L HA 0.151 4.491 4.340 -0.000 0.000 0.285 142 L C 0.196 177.128 176.870 0.104 0.000 1.074 142 L CA 0.314 55.254 54.840 0.168 0.000 0.817 142 L CB 1.040 43.158 42.059 0.097 0.000 1.168 142 L HN 0.470 nan 8.230 nan 0.000 0.434 143 T N 3.177 117.797 114.554 0.110 0.000 2.663 143 T HA -0.041 4.309 4.350 -0.000 0.000 0.325 143 T C 1.045 175.768 174.700 0.038 0.000 1.059 143 T CA -0.113 62.024 62.100 0.062 0.000 1.039 143 T CB 0.281 69.178 68.868 0.048 0.000 0.996 143 T HN 0.604 nan 8.240 nan 0.000 0.539 144 D N 0.172 120.589 120.400 0.029 0.000 2.218 144 D HA -0.076 4.564 4.640 -0.000 0.000 0.204 144 D C 2.012 178.322 176.300 0.018 0.000 0.976 144 D CA 0.743 54.756 54.000 0.021 0.000 0.853 144 D CB 0.044 40.856 40.800 0.020 0.000 0.939 144 D HN 0.323 nan 8.370 nan 0.000 0.481 145 L N 0.680 121.914 121.223 0.019 0.000 2.240 145 L HA 0.018 4.358 4.340 -0.000 0.000 0.211 145 L C 2.226 179.089 176.870 -0.012 0.000 1.106 145 L CA 0.782 55.631 54.840 0.015 0.000 0.793 145 L CB -0.138 41.939 42.059 0.031 0.000 0.927 145 L HN -0.028 nan 8.230 nan 0.000 0.446 146 G N -0.889 107.903 108.800 -0.012 0.000 2.625 146 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.214 146 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.214 146 G C 0.786 175.677 174.900 -0.015 0.000 1.132 146 G CA -0.125 44.957 45.100 -0.029 0.000 0.782 146 G HN 0.444 nan 8.290 nan 0.000 0.538 147 E N 0.962 121.161 120.200 -0.002 0.000 2.888 147 E HA 0.063 4.413 4.350 -0.000 0.000 0.271 147 E C -0.285 176.313 176.600 -0.002 0.000 1.527 147 E CA 0.176 56.576 56.400 0.001 0.000 1.700 147 E CB -0.130 29.574 29.700 0.007 0.000 1.410 147 E HN 0.528 nan 8.360 nan 0.000 0.445 148 E N 1.352 121.544 120.200 -0.013 0.000 3.666 148 E HA 0.207 4.557 4.350 -0.000 0.000 0.230 148 E C -0.479 176.111 176.600 -0.016 0.000 1.235 148 E CA -0.184 56.210 56.400 -0.010 0.000 1.096 148 E CB 0.772 30.466 29.700 -0.010 0.000 1.287 148 E HN 0.026 nan 8.360 nan 0.000 0.406 149 R N 1.685 122.180 120.500 -0.008 0.000 2.718 149 R HA 0.203 4.543 4.340 -0.000 0.000 0.266 149 R C 0.040 176.340 176.300 0.000 0.000 1.776 149 R CA 0.154 56.251 56.100 -0.006 0.000 1.567 149 R CB 0.853 31.149 30.300 -0.007 0.000 1.336 149 R HN 0.366 nan 8.270 nan 0.000 0.619 150 Q N -0.358 119.444 119.800 0.004 0.000 1.617 150 Q HA 0.120 4.460 4.340 -0.000 0.000 0.139 150 Q C -1.283 174.722 176.000 0.008 0.000 0.662 150 Q CA 0.592 56.398 55.803 0.005 0.000 0.642 150 Q CB 0.685 29.426 28.738 0.004 0.000 1.060 150 Q HN 0.450 nan 8.270 nan 0.000 0.337 151 A N 0.000 122.826 122.820 0.009 0.000 2.254 151 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 151 A CA 0.000 nan 52.037 nan 0.000 0.836 151 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486