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 3cd6_1_L 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 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 0.000 174.694 174.700 -0.010 0.000 1.109 1 T CA 0.000 62.094 62.100 -0.009 0.000 1.349 1 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 2 S N 2.033 117.727 115.700 -0.010 0.000 2.661 2 S HA 0.478 4.948 4.470 -0.000 0.000 0.265 2 S C 1.401 175.991 174.600 -0.017 0.000 1.225 2 S CA -0.758 57.436 58.200 -0.011 0.000 0.986 2 S CB 1.405 64.600 63.200 -0.007 0.000 1.008 2 S HN 0.773 nan 8.310 nan 0.000 0.565 3 K N 0.609 121.000 120.400 -0.016 0.000 2.057 3 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 3 K C 2.019 178.599 176.600 -0.034 0.000 1.050 3 K CA 1.050 57.324 56.287 -0.023 0.000 0.935 3 K CB -0.286 32.206 32.500 -0.014 0.000 0.715 3 K HN 0.584 nan 8.250 nan 0.000 0.439 4 K N 0.548 120.937 120.400 -0.020 0.000 2.063 4 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 4 K C 2.080 178.660 176.600 -0.034 0.000 1.048 4 K CA 1.364 57.642 56.287 -0.016 0.000 0.928 4 K CB -0.066 32.440 32.500 0.011 0.000 0.713 4 K HN -0.066 nan 8.250 nan 0.000 0.442 5 K N 1.349 121.734 120.400 -0.025 0.000 2.283 5 K HA -0.063 4.257 4.320 -0.000 0.000 0.202 5 K C 1.465 178.039 176.600 -0.043 0.000 1.048 5 K CA 1.165 57.437 56.287 -0.025 0.000 0.948 5 K CB 0.115 32.606 32.500 -0.015 0.000 0.742 5 K HN 0.007 nan 8.250 nan 0.000 0.458 6 R N -0.444 120.021 120.500 -0.058 0.000 2.317 6 R HA 0.097 4.436 4.340 -0.000 0.000 0.208 6 R C 1.207 177.438 176.300 -0.115 0.000 0.914 6 R CA 0.037 56.097 56.100 -0.067 0.000 1.060 6 R CB 0.317 30.586 30.300 -0.051 0.000 1.015 6 R HN 0.166 nan 8.270 nan 0.000 0.498 7 Q N 0.458 120.145 119.800 -0.190 0.000 2.297 7 Q HA 0.006 4.346 4.340 -0.000 0.000 0.204 7 Q C 0.368 176.152 176.000 -0.360 0.000 0.962 7 Q CA 0.726 56.289 55.803 -0.401 0.000 0.879 7 Q CB 0.105 28.381 28.738 -0.770 0.000 0.947 7 Q HN 0.045 nan 8.270 nan 0.000 0.462 8 R N 0.693 121.099 120.500 -0.156 0.000 2.446 8 R HA 0.155 4.495 4.340 -0.000 0.000 0.325 8 R C 0.891 177.176 176.300 -0.024 0.000 0.997 8 R CA 0.960 57.040 56.100 -0.033 0.000 1.010 8 R CB -0.331 29.970 30.300 0.002 0.000 0.946 8 R HN 0.484 nan 8.270 nan 0.000 0.422 9 G N 1.165 109.971 108.800 0.010 0.000 2.231 9 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.206 9 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.206 9 G C 0.762 175.666 174.900 0.007 0.000 0.996 9 G CA 0.306 45.411 45.100 0.009 0.000 0.645 9 G HN 0.574 nan 8.290 nan 0.000 0.498 10 S N 0.140 115.836 115.700 -0.008 0.000 2.527 10 S HA 0.237 4.707 4.470 -0.000 0.000 0.222 10 S C 1.583 176.221 174.600 0.064 0.000 0.985 10 S CA 1.418 59.618 58.200 0.001 0.000 0.921 10 S CB 0.259 63.423 63.200 -0.061 0.000 0.772 10 S HN 1.448 nan 8.310 nan 0.000 0.529 11 R N 0.205 120.775 120.500 0.117 0.000 1.200 11 R HA -0.288 4.051 4.340 -0.000 0.000 0.019 11 R C 1.452 177.855 176.300 0.170 0.000 0.961 11 R CA 2.646 58.816 56.100 0.116 0.000 1.980 11 R CB -2.617 27.710 30.300 0.046 0.000 0.141 11 R HN 0.653 nan 8.270 nan 0.000 0.730 12 T N -1.987 112.653 114.554 0.143 0.000 3.113 12 T HA 0.068 4.418 4.350 -0.000 0.000 0.256 12 T C 0.639 175.463 174.700 0.208 0.000 1.131 12 T CA 1.049 63.234 62.100 0.140 0.000 1.074 12 T CB -0.410 68.516 68.868 0.097 0.000 0.944 12 T HN 0.655 nan 8.240 nan 0.000 0.516 13 H N 0.909 119.993 119.070 0.022 0.000 2.731 13 H HA -0.227 4.329 4.556 -0.000 0.000 0.305 13 H C 1.511 176.853 175.328 0.023 0.000 1.132 13 H CA 0.487 56.547 56.048 0.021 0.000 1.148 13 H CB -1.614 28.160 29.762 0.021 0.000 1.379 13 H HN 0.814 nan 8.280 nan 0.000 0.398 14 G N -1.617 107.241 108.800 0.096 0.000 2.175 14 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.244 14 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.244 14 G C 1.188 176.133 174.900 0.075 0.000 0.982 14 G CA 0.407 45.545 45.100 0.064 0.000 0.641 14 G HN 0.783 nan 8.290 nan 0.000 0.527 15 G N -0.166 108.689 108.800 0.093 0.000 2.744 15 G HA2 0.497 4.457 3.960 -0.000 0.000 0.211 15 G HA3 0.497 4.457 3.960 -0.000 0.000 0.211 15 G C 1.702 176.641 174.900 0.066 0.000 1.143 15 G CA 1.681 46.835 45.100 0.090 0.000 0.788 15 G HN 2.107 nan 8.290 nan 0.000 0.534 16 G N -0.360 108.474 108.800 0.056 0.000 2.603 16 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.245 16 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.245 16 G C 0.495 175.421 174.900 0.043 0.000 1.195 16 G CA 0.390 45.516 45.100 0.043 0.000 0.953 16 G HN 1.194 nan 8.290 nan 0.000 0.566 17 S N 0.820 116.536 115.700 0.027 0.000 2.572 17 S HA 0.335 4.805 4.470 -0.000 0.000 0.279 17 S C 1.655 176.281 174.600 0.044 0.000 1.341 17 S CA 0.866 59.092 58.200 0.043 0.000 1.043 17 S CB 0.525 63.730 63.200 0.008 0.000 0.887 17 S HN 1.557 nan 8.310 nan 0.000 0.516 18 H N 3.491 122.545 119.070 -0.027 0.000 2.559 18 H HA 0.177 4.733 4.556 -0.000 0.000 0.273 18 H C 0.778 176.073 175.328 -0.055 0.000 1.000 18 H CA 0.867 56.895 56.048 -0.034 0.000 1.195 18 H CB -0.044 29.705 29.762 -0.021 0.000 1.368 18 H HN 0.659 nan 8.280 nan 0.000 0.592 19 K N 0.187 120.329 120.400 -0.430 0.000 2.404 19 K HA 0.030 4.350 4.320 -0.000 0.000 0.194 19 K C 1.033 177.456 176.600 -0.294 0.000 1.023 19 K CA -0.020 56.014 56.287 -0.422 0.000 1.094 19 K CB 0.439 32.759 32.500 -0.300 0.000 0.841 19 K HN 0.217 nan 8.250 nan 0.000 0.523 20 N N 1.553 120.083 118.700 -0.283 0.000 2.124 20 N HA -0.056 4.684 4.740 -0.000 0.000 0.189 20 N C 0.436 175.537 175.510 -0.682 0.000 1.050 20 N CA 0.948 53.712 53.050 -0.475 0.000 0.848 20 N CB -0.128 38.146 38.487 -0.355 0.000 1.027 20 N HN -0.004 nan 8.380 nan 0.000 0.435 21 R N 1.943 122.237 120.500 -0.344 0.000 3.641 21 R HA 0.128 4.468 4.340 -0.000 0.000 0.189 21 R C 0.673 176.933 176.300 -0.066 0.000 1.706 21 R CA 0.161 56.195 56.100 -0.110 0.000 1.311 21 R CB 0.119 30.431 30.300 0.021 0.000 1.330 21 R HN 0.249 nan 8.270 nan 0.000 0.727 22 R N -0.423 120.029 120.500 -0.081 0.000 2.120 22 R HA 0.347 4.687 4.340 -0.000 0.000 0.117 22 R C 1.225 177.537 176.300 0.020 0.000 1.688 22 R CA -0.290 55.786 56.100 -0.040 0.000 1.540 22 R CB -0.208 30.048 30.300 -0.072 0.000 1.245 22 R HN 0.383 nan 8.270 nan 0.000 0.482 23 G N -0.549 108.265 108.800 0.024 0.000 2.714 23 G HA2 0.310 4.270 3.960 -0.000 0.000 0.197 23 G HA3 0.310 4.270 3.960 -0.000 0.000 0.197 23 G C 0.588 175.528 174.900 0.066 0.000 1.449 23 G CA 0.227 45.350 45.100 0.038 0.000 1.065 23 G HN 0.478 nan 8.290 nan 0.000 0.575 24 A N -0.882 121.968 122.820 0.050 0.000 2.172 24 A HA 0.181 4.501 4.320 -0.000 0.000 0.216 24 A C 2.366 179.991 177.584 0.068 0.000 1.154 24 A CA 1.875 53.944 52.037 0.054 0.000 0.701 24 A CB -0.734 18.291 19.000 0.041 0.000 0.789 24 A HN 0.895 nan 8.150 nan 0.000 0.465 25 G N -1.574 107.267 108.800 0.069 0.000 2.443 25 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 25 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 25 G C 1.435 176.406 174.900 0.118 0.000 1.131 25 G CA 1.124 46.265 45.100 0.068 0.000 0.775 25 G HN 0.680 nan 8.290 nan 0.000 0.547 26 H N 0.723 119.798 119.070 0.008 0.000 2.495 26 H HA 0.177 4.733 4.556 -0.000 0.000 0.287 26 H C 2.385 177.725 175.328 0.021 0.000 1.033 26 H CA 0.718 56.771 56.048 0.008 0.000 1.307 26 H CB 0.125 29.887 29.762 -0.001 0.000 1.401 26 H HN 0.290 nan 8.280 nan 0.000 0.555 27 R N -1.175 119.340 120.500 0.024 0.000 2.308 27 R HA 0.196 4.536 4.340 -0.000 0.000 0.202 27 R C 0.867 177.194 176.300 0.045 0.000 0.898 27 R CA 0.511 56.595 56.100 -0.028 0.000 1.046 27 R CB 0.692 30.987 30.300 -0.009 0.000 1.026 27 R HN 0.369 nan 8.270 nan 0.000 0.512 28 G N 1.023 109.881 108.800 0.096 0.000 2.160 28 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.244 28 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.244 28 G C 0.307 175.350 174.900 0.238 0.000 1.022 28 G CA 0.071 45.286 45.100 0.192 0.000 0.741 28 G HN 0.757 nan 8.290 nan 0.000 0.508 29 G N -1.829 107.047 108.800 0.126 0.000 2.392 29 G HA2 0.309 4.269 3.960 -0.000 0.000 0.677 29 G HA3 0.309 4.269 3.960 -0.000 0.000 0.677 29 G C -0.548 174.391 174.900 0.064 0.000 1.334 29 G CA -0.222 44.940 45.100 0.102 0.000 0.961 29 G HN 0.723 nan 8.290 nan 0.000 0.616 30 R N 0.560 121.089 120.500 0.049 0.000 2.265 30 R HA 0.531 4.871 4.340 -0.000 0.000 0.314 30 R C 1.327 177.645 176.300 0.030 0.000 1.053 30 R CA 1.075 57.196 56.100 0.034 0.000 0.931 30 R CB 1.007 31.324 30.300 0.028 0.000 1.024 30 R HN 2.235 nan 8.270 nan 0.000 0.457 31 G N 2.973 111.788 108.800 0.025 0.000 2.561 31 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.289 31 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.289 31 G C 0.205 175.125 174.900 0.033 0.000 1.169 31 G CA 0.270 45.385 45.100 0.024 0.000 0.980 31 G HN 0.657 nan 8.290 nan 0.000 0.550 32 D N 2.588 123.011 120.400 0.039 0.000 2.323 32 D HA 0.426 5.065 4.640 -0.000 0.000 0.239 32 D C 1.421 177.727 176.300 0.011 0.000 1.129 32 D CA 0.889 54.923 54.000 0.058 0.000 0.865 32 D CB -0.386 40.460 40.800 0.077 0.000 0.913 32 D HN 0.841 nan 8.370 nan 0.000 0.517 33 A N -0.248 122.578 122.820 0.010 0.000 2.546 33 A HA 0.384 4.704 4.320 -0.000 0.000 0.243 33 A C 1.532 179.079 177.584 -0.062 0.000 1.063 33 A CA 0.747 52.788 52.037 0.006 0.000 0.757 33 A CB 0.066 19.097 19.000 0.052 0.000 0.991 33 A HN 0.346 nan 8.150 nan 0.000 0.503 34 G N 2.234 110.993 108.800 -0.068 0.000 2.147 34 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.244 34 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.244 34 G C 0.692 175.404 174.900 -0.312 0.000 1.005 34 G CA 0.802 45.780 45.100 -0.204 0.000 0.713 34 G HN 1.514 nan 8.290 nan 0.000 0.515 35 R N 0.421 120.748 120.500 -0.288 0.000 2.341 35 R HA 0.086 4.426 4.340 -0.000 0.000 0.213 35 R C 1.648 177.739 176.300 -0.348 0.000 1.082 35 R CA 2.053 57.826 56.100 -0.545 0.000 1.017 35 R CB -0.234 29.726 30.300 -0.568 0.000 0.860 35 R HN 0.507 nan 8.270 nan 0.000 0.473 36 D N -0.823 119.487 120.400 -0.150 0.000 2.482 36 D HA 0.046 4.686 4.640 -0.000 0.000 0.251 36 D C 0.929 177.229 176.300 -0.001 0.000 1.073 36 D CA -0.084 53.882 54.000 -0.058 0.000 0.892 36 D CB 0.076 40.843 40.800 -0.055 0.000 1.202 36 D HN -0.009 nan 8.370 nan 0.000 0.496 37 K N 0.896 121.313 120.400 0.029 0.000 2.311 37 K HA 0.032 4.352 4.320 -0.000 0.000 0.206 37 K C 2.190 178.946 176.600 0.260 0.000 1.056 37 K CA 0.715 57.079 56.287 0.128 0.000 1.051 37 K CB -0.793 31.829 32.500 0.203 0.000 1.299 37 K HN 0.286 nan 8.250 nan 0.000 0.461 38 H N 0.742 119.902 119.070 0.150 0.000 2.502 38 H HA 0.129 4.685 4.556 -0.000 0.000 0.283 38 H C 0.044 175.495 175.328 0.205 0.000 1.015 38 H CA 0.749 56.909 56.048 0.188 0.000 1.298 38 H CB 0.098 29.927 29.762 0.111 0.000 1.411 38 H HN 0.325 nan 8.280 nan 0.000 0.556 39 E N 0.898 120.993 120.200 -0.175 0.000 2.815 39 E HA 0.103 4.453 4.350 -0.000 0.000 0.211 39 E C 0.373 176.938 176.600 -0.059 0.000 1.004 39 E CA -0.486 55.858 56.400 -0.093 0.000 1.173 39 E CB -0.047 29.535 29.700 -0.197 0.000 1.163 39 E HN 0.461 nan 8.360 nan 0.000 0.449 40 F N -0.143 119.751 119.950 -0.092 0.000 2.333 40 F HA -0.052 4.475 4.527 -0.000 0.000 0.300 40 F C 1.028 176.822 175.800 -0.011 0.000 1.083 40 F CA 0.346 58.252 58.000 -0.156 0.000 1.395 40 F CB -0.567 38.310 39.000 -0.204 0.000 1.056 40 F HN 0.015 nan 8.300 nan 0.000 0.529 41 H N 2.408 121.092 119.070 -0.645 0.000 3.034 41 H HA -0.015 4.541 4.556 -0.000 0.000 0.324 41 H C 0.280 175.562 175.328 -0.076 0.000 1.015 41 H CA 0.752 56.539 56.048 -0.435 0.000 1.429 41 H CB -0.166 29.309 29.762 -0.478 0.000 1.429 41 H HN 0.395 nan 8.280 nan 0.000 0.585 42 N N 1.116 119.849 118.700 0.055 0.000 2.740 42 N HA -0.214 4.526 4.740 -0.000 0.000 0.248 42 N C -1.133 174.341 175.510 -0.060 0.000 1.062 42 N CA 0.470 53.521 53.050 0.001 0.000 0.704 42 N CB -1.209 37.251 38.487 -0.045 0.000 0.968 42 N HN 0.615 nan 8.380 nan 0.000 0.547 43 H N -0.156 118.920 119.070 0.009 0.000 2.600 43 H HA 0.314 4.870 4.556 -0.000 0.000 0.357 43 H C -0.361 174.984 175.328 0.028 0.000 1.106 43 H CA -0.713 55.345 56.048 0.016 0.000 1.193 43 H CB 1.084 30.861 29.762 0.025 0.000 1.594 43 H HN 0.103 nan 8.280 nan 0.000 0.526 44 E N 4.746 125.024 120.200 0.130 0.000 2.376 44 E HA 0.067 4.417 4.350 -0.000 0.000 0.266 44 E C -1.863 174.795 176.600 0.096 0.000 1.009 44 E CA -1.628 54.823 56.400 0.085 0.000 0.902 44 E CB 0.408 30.139 29.700 0.051 0.000 0.972 44 E HN 0.446 nan 8.360 nan 0.000 0.439 45 P HA -0.077 nan 4.420 nan 0.000 0.267 45 P C -0.303 177.019 177.300 0.036 0.000 1.201 45 P CA 0.262 63.392 63.100 0.051 0.000 0.775 45 P CB 0.621 32.342 31.700 0.036 0.000 0.854 46 L N 0.989 122.225 121.223 0.021 0.000 2.439 46 L HA 0.503 4.843 4.340 -0.000 0.000 0.269 46 L C 1.256 178.133 176.870 0.012 0.000 1.179 46 L CA 0.777 55.625 54.840 0.012 0.000 0.828 46 L CB -0.169 41.889 42.059 -0.002 0.000 1.106 46 L HN 0.863 nan 8.230 nan 0.000 0.467 47 G N 1.892 110.699 108.800 0.013 0.000 2.406 47 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.680 47 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.680 47 G C -1.430 173.481 174.900 0.018 0.000 1.338 47 G CA -0.976 44.132 45.100 0.013 0.000 0.941 47 G HN 0.473 nan 8.290 nan 0.000 0.633 48 K N -0.258 120.154 120.400 0.020 0.000 2.110 48 K HA 0.711 5.031 4.320 -0.000 0.000 0.263 48 K C -0.185 176.434 176.600 0.032 0.000 0.975 48 K CA -0.458 55.845 56.287 0.026 0.000 0.895 48 K CB 1.778 34.295 32.500 0.028 0.000 1.060 48 K HN 0.557 nan 8.250 nan 0.000 0.448 49 S N 1.203 116.925 115.700 0.037 0.000 2.614 49 S HA 0.623 5.092 4.470 -0.000 0.000 0.288 49 S C -0.132 174.506 174.600 0.063 0.000 1.137 49 S CA 0.279 58.506 58.200 0.044 0.000 0.992 49 S CB 0.876 64.096 63.200 0.032 0.000 1.026 49 S HN 0.937 nan 8.310 nan 0.000 0.486 50 G N 3.666 112.525 108.800 0.098 0.000 2.601 50 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.261 50 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.261 50 G C -0.493 174.561 174.900 0.256 0.000 1.289 50 G CA 0.491 45.699 45.100 0.179 0.000 0.920 50 G HN 1.858 nan 8.290 nan 0.000 0.571 51 F N -1.905 118.048 119.950 0.004 0.000 2.643 51 F HA 0.890 5.416 4.527 -0.000 0.000 0.314 51 F C -0.539 175.263 175.800 0.005 0.000 1.096 51 F CA -1.442 56.561 58.000 0.004 0.000 0.953 51 F CB 1.656 40.658 39.000 0.004 0.000 1.345 51 F HN 0.547 nan 8.300 nan 0.000 0.468 52 K N 2.126 122.437 120.400 -0.148 0.000 2.324 52 K HA 0.485 4.805 4.320 -0.000 0.000 0.253 52 K C -0.977 175.543 176.600 -0.134 0.000 0.932 52 K CA -0.971 55.167 56.287 -0.248 0.000 0.799 52 K CB 2.527 34.969 32.500 -0.097 0.000 1.154 52 K HN 0.646 nan 8.250 nan 0.000 0.425 53 R N 2.478 122.862 120.500 -0.193 0.000 2.490 53 R HA 0.227 4.567 4.340 -0.000 0.000 0.278 53 R C -2.157 174.141 176.300 -0.005 0.000 1.069 53 R CA -1.755 54.334 56.100 -0.019 0.000 1.080 53 R CB 0.286 30.570 30.300 -0.026 0.000 1.030 53 R HN 0.394 nan 8.270 nan 0.000 0.491 54 P HA -0.073 nan 4.420 nan 0.000 0.265 54 P C -0.216 177.088 177.300 0.006 0.000 1.193 54 P CA 0.263 63.374 63.100 0.019 0.000 0.765 54 P CB 0.638 32.356 31.700 0.030 0.000 0.823 55 Q N 2.326 122.125 119.800 -0.001 0.000 2.217 55 Q HA -0.222 4.118 4.340 -0.000 0.000 0.209 55 Q C 1.570 177.570 176.000 0.000 0.000 0.988 55 Q CA 1.903 57.702 55.803 -0.005 0.000 0.878 55 Q CB -0.304 28.430 28.738 -0.007 0.000 0.909 55 Q HN 0.631 nan 8.270 nan 0.000 0.424 56 K N -0.698 119.706 120.400 0.007 0.000 2.404 56 K HA 0.101 4.420 4.320 -0.000 0.000 0.194 56 K C 1.024 177.633 176.600 0.015 0.000 1.023 56 K CA 0.356 56.648 56.287 0.010 0.000 1.094 56 K CB 0.644 33.149 32.500 0.010 0.000 0.841 56 K HN -0.051 nan 8.250 nan 0.000 0.523 57 V N 1.134 121.058 119.914 0.017 0.000 3.578 57 V HA 0.064 4.184 4.120 -0.000 0.000 0.290 57 V C 0.137 176.246 176.094 0.024 0.000 1.376 57 V CA -0.114 62.201 62.300 0.024 0.000 1.083 57 V CB -0.211 31.631 31.823 0.031 0.000 0.911 57 V HN 0.282 nan 8.190 nan 0.000 0.433 58 Q N 1.042 120.852 119.800 0.016 0.000 2.257 58 Q HA 0.432 4.772 4.340 -0.000 0.000 0.255 58 Q C -0.475 175.539 176.000 0.024 0.000 0.920 58 Q CA -0.080 55.731 55.803 0.012 0.000 0.927 58 Q CB 1.779 30.513 28.738 -0.008 0.000 1.229 58 Q HN 0.512 nan 8.270 nan 0.000 0.433 59 E N 1.833 122.060 120.200 0.045 0.000 2.191 59 E HA 0.183 4.532 4.350 -0.000 0.000 0.278 59 E C -0.932 175.688 176.600 0.033 0.000 0.972 59 E CA -0.365 56.081 56.400 0.076 0.000 0.804 59 E CB 1.510 31.311 29.700 0.167 0.000 1.110 59 E HN 0.396 nan 8.360 nan 0.000 0.394 60 E N 2.091 122.283 120.200 -0.014 0.000 2.145 60 E HA 0.432 4.782 4.350 -0.000 0.000 0.262 60 E C -1.425 175.036 176.600 -0.232 0.000 0.883 60 E CA -0.650 55.694 56.400 -0.093 0.000 0.748 60 E CB 1.142 30.800 29.700 -0.071 0.000 1.140 60 E HN 0.563 nan 8.360 nan 0.000 0.417 61 A N 3.130 125.724 122.820 -0.377 0.000 2.327 61 A HA 0.658 4.978 4.320 -0.000 0.000 0.283 61 A C -0.210 177.141 177.584 -0.388 0.000 1.127 61 A CA -0.200 51.422 52.037 -0.691 0.000 0.810 61 A CB 1.079 19.561 19.000 -0.864 0.000 1.066 61 A HN 0.643 nan 8.150 nan 0.000 0.492 62 A N 2.436 125.037 122.820 -0.365 0.000 2.294 62 A HA 0.593 4.913 4.320 -0.000 0.000 0.316 62 A C 0.578 178.045 177.584 -0.195 0.000 1.359 62 A CA 0.062 51.972 52.037 -0.212 0.000 0.956 62 A CB -0.511 18.393 19.000 -0.159 0.000 1.155 62 A HN 1.236 nan 8.150 nan 0.000 0.544 63 T N 0.395 114.859 114.554 -0.150 0.000 2.929 63 T HA 0.736 5.086 4.350 -0.000 0.000 0.284 63 T C -0.241 174.406 174.700 -0.087 0.000 1.014 63 T CA -0.619 61.410 62.100 -0.119 0.000 1.051 63 T CB 1.276 70.086 68.868 -0.097 0.000 1.028 63 T HN 0.791 nan 8.240 nan 0.000 0.485 64 I N 0.754 121.278 120.570 -0.077 0.000 2.743 64 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 64 I C -1.635 174.459 176.117 -0.037 0.000 1.343 64 I CA -0.788 60.478 61.300 -0.056 0.000 1.038 64 I CB 2.102 40.067 38.000 -0.059 0.000 1.311 64 I HN 0.658 nan 8.210 nan 0.000 0.426 65 D N 5.542 125.930 120.400 -0.020 0.000 2.283 65 D HA 0.196 4.836 4.640 -0.000 0.000 0.248 65 D C 1.309 177.615 176.300 0.011 0.000 1.072 65 D CA -0.178 53.821 54.000 -0.001 0.000 0.929 65 D CB 2.330 43.131 40.800 0.001 0.000 1.182 65 D HN 0.456 nan 8.370 nan 0.000 0.433 66 V N 1.092 121.026 119.914 0.033 0.000 2.594 66 V HA -0.218 3.902 4.120 -0.000 0.000 0.253 66 V C 2.233 178.347 176.094 0.033 0.000 1.069 66 V CA 1.475 63.805 62.300 0.049 0.000 1.082 66 V CB -0.698 31.168 31.823 0.072 0.000 0.680 66 V HN 0.556 nan 8.190 nan 0.000 0.469 67 R N 0.751 121.265 120.500 0.024 0.000 2.096 67 R HA -0.215 4.125 4.340 -0.000 0.000 0.235 67 R C 2.401 178.703 176.300 0.003 0.000 1.127 67 R CA 2.066 58.176 56.100 0.018 0.000 0.968 67 R CB -0.373 29.935 30.300 0.014 0.000 0.861 67 R HN 0.723 nan 8.270 nan 0.000 0.440 68 E N 0.252 120.448 120.200 -0.005 0.000 2.107 68 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 68 E C 1.984 178.565 176.600 -0.031 0.000 0.982 68 E CA 1.125 57.514 56.400 -0.019 0.000 0.809 68 E CB 0.023 29.710 29.700 -0.022 0.000 0.756 68 E HN 0.454 nan 8.360 nan 0.000 0.459 69 I N 0.579 121.135 120.570 -0.024 0.000 2.193 69 I HA -0.203 3.966 4.170 -0.000 0.000 0.240 69 I C 2.203 178.277 176.117 -0.072 0.000 1.084 69 I CA 1.279 62.556 61.300 -0.039 0.000 1.365 69 I CB -0.209 37.787 38.000 -0.007 0.000 1.064 69 I HN 0.065 nan 8.210 nan 0.000 0.410 70 D N 0.869 121.248 120.400 -0.035 0.000 2.144 70 D HA -0.200 4.440 4.640 -0.000 0.000 0.199 70 D C 2.041 178.303 176.300 -0.062 0.000 0.984 70 D CA 1.199 55.180 54.000 -0.032 0.000 0.834 70 D CB 0.118 40.959 40.800 0.069 0.000 0.955 70 D HN 0.280 nan 8.370 nan 0.000 0.465 71 E N -0.723 119.454 120.200 -0.038 0.000 2.347 71 E HA -0.040 4.310 4.350 -0.000 0.000 0.196 71 E C 0.638 177.189 176.600 -0.081 0.000 1.008 71 E CA 0.402 56.781 56.400 -0.035 0.000 0.852 71 E CB 0.162 29.851 29.700 -0.018 0.000 0.783 71 E HN 0.285 nan 8.360 nan 0.000 0.505 72 N N 0.154 118.783 118.700 -0.118 0.000 2.234 72 N HA -0.011 4.729 4.740 -0.000 0.000 0.227 72 N C 1.530 176.906 175.510 -0.224 0.000 1.151 72 N CA 0.188 53.156 53.050 -0.137 0.000 0.865 72 N CB 1.001 39.430 38.487 -0.097 0.000 1.066 72 N HN 0.056 nan 8.380 nan 0.000 0.515 73 V N -0.880 118.816 119.914 -0.362 0.000 2.407 73 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 73 V C 2.353 178.081 176.094 -0.609 0.000 1.055 73 V CA 2.235 64.165 62.300 -0.616 0.000 1.049 73 V CB -1.698 29.490 31.823 -1.060 0.000 0.662 73 V HN 0.282 nan 8.190 nan 0.000 0.455 74 T N -0.969 113.333 114.554 -0.420 0.000 2.942 74 T HA 0.073 4.423 4.350 -0.000 0.000 0.265 74 T C 1.845 176.459 174.700 -0.143 0.000 1.062 74 T CA 1.476 63.434 62.100 -0.237 0.000 1.139 74 T CB -0.538 68.257 68.868 -0.121 0.000 0.883 74 T HN 0.482 nan 8.240 nan 0.000 0.468 75 L N -0.112 121.028 121.223 -0.139 0.000 2.313 75 L HA 0.314 4.654 4.340 -0.000 0.000 0.214 75 L C 1.344 178.162 176.870 -0.087 0.000 1.119 75 L CA 0.518 55.305 54.840 -0.089 0.000 0.809 75 L CB -0.339 41.673 42.059 -0.077 0.000 0.933 75 L HN 0.215 nan 8.230 nan 0.000 0.449 76 L N 0.567 121.714 121.223 -0.127 0.000 2.865 76 L HA 0.239 4.579 4.340 -0.000 0.000 0.233 76 L C 1.549 178.372 176.870 -0.078 0.000 1.320 76 L CA -0.378 54.402 54.840 -0.101 0.000 1.225 76 L CB 0.328 42.313 42.059 -0.123 0.000 1.542 76 L HN 0.075 nan 8.230 nan 0.000 0.432 77 A N 0.302 123.096 122.820 -0.043 0.000 2.123 77 A HA 0.097 4.417 4.320 -0.000 0.000 0.214 77 A C 2.262 179.858 177.584 0.021 0.000 1.152 77 A CA 1.105 53.145 52.037 0.006 0.000 0.728 77 A CB 0.002 19.009 19.000 0.012 0.000 0.814 77 A HN 0.541 nan 8.150 nan 0.000 0.464 78 A N -0.326 122.497 122.820 0.004 0.000 2.167 78 A HA 0.164 4.484 4.320 -0.000 0.000 0.214 78 A C -0.025 177.569 177.584 0.016 0.000 1.151 78 A CA 0.620 52.662 52.037 0.009 0.000 0.735 78 A CB -0.215 18.784 19.000 -0.001 0.000 0.802 78 A HN 0.457 nan 8.150 nan 0.000 0.467 79 D N 0.192 120.605 120.400 0.021 0.000 2.248 79 D HA 0.441 5.081 4.640 -0.000 0.000 0.246 79 D C -1.030 175.312 176.300 0.070 0.000 1.027 79 D CA -0.536 53.484 54.000 0.034 0.000 0.853 79 D CB 0.865 41.677 40.800 0.020 0.000 1.243 79 D HN 0.054 nan 8.370 nan 0.000 0.462 80 D N 0.269 120.712 120.400 0.070 0.000 2.973 80 D HA -0.006 4.634 4.640 -0.000 0.000 0.214 80 D C -0.545 175.837 176.300 0.136 0.000 1.079 80 D CA 0.707 54.757 54.000 0.083 0.000 0.797 80 D CB 0.375 41.212 40.800 0.062 0.000 1.168 80 D HN -0.055 nan 8.370 nan 0.000 0.515 81 V N 2.362 122.336 119.914 0.100 0.000 2.277 81 V HA 0.562 4.682 4.120 -0.000 0.000 0.269 81 V C 0.764 176.830 176.094 -0.047 0.000 1.036 81 V CA -0.604 61.733 62.300 0.062 0.000 0.821 81 V CB 0.694 32.552 31.823 0.058 0.000 1.052 81 V HN 0.694 nan 8.190 nan 0.000 0.462 82 A N 4.521 127.289 122.820 -0.086 0.000 2.621 82 A HA 0.689 5.009 4.320 -0.000 0.000 0.267 82 A C 0.622 178.118 177.584 -0.148 0.000 1.506 82 A CA -0.531 51.455 52.037 -0.085 0.000 0.873 82 A CB 0.249 19.227 19.000 -0.037 0.000 1.577 82 A HN 0.861 nan 8.150 nan 0.000 0.536 90 R N 2.336 122.950 120.500 0.191 0.000 2.310 90 R HA 0.842 5.181 4.340 -0.000 0.000 0.324 90 R C -2.108 174.263 176.300 0.117 0.000 0.955 90 R CA -0.617 55.556 56.100 0.122 0.000 0.830 90 R CB 1.812 32.156 30.300 0.073 0.000 1.154 90 R HN 0.606 nan 8.270 nan 0.000 0.458 91 V N 4.316 124.291 119.914 0.102 0.000 2.623 91 V HA 0.221 4.341 4.120 -0.000 0.000 0.304 91 V C -1.468 174.670 176.094 0.072 0.000 1.054 91 V CA -0.812 61.532 62.300 0.074 0.000 0.882 91 V CB 2.059 33.912 31.823 0.050 0.000 1.002 91 V HN 0.804 nan 8.190 nan 0.000 0.424 92 D N 4.701 125.134 120.400 0.055 0.000 2.365 92 D HA 0.245 4.885 4.640 -0.000 0.000 0.237 92 D C 1.095 177.413 176.300 0.030 0.000 1.190 92 D CA 0.013 54.044 54.000 0.051 0.000 0.867 92 D CB 1.730 42.554 40.800 0.041 0.000 1.050 92 D HN 0.338 nan 8.370 nan 0.000 0.491 93 V N 4.955 124.886 119.914 0.028 0.000 2.688 93 V HA -0.243 3.877 4.120 -0.000 0.000 0.256 93 V C 2.334 178.416 176.094 -0.021 0.000 1.084 93 V CA 1.501 63.798 62.300 -0.006 0.000 1.103 93 V CB -0.629 31.172 31.823 -0.036 0.000 0.688 93 V HN 0.559 nan 8.190 nan 0.000 0.480 94 R N 0.255 120.748 120.500 -0.011 0.000 2.193 94 R HA -0.103 4.237 4.340 -0.000 0.000 0.229 94 R C 1.456 177.749 176.300 -0.011 0.000 1.110 94 R CA 1.309 57.401 56.100 -0.013 0.000 0.988 94 R CB -0.188 30.112 30.300 -0.000 0.000 0.871 94 R HN 0.621 nan 8.270 nan 0.000 0.458 95 D N -0.569 119.827 120.400 -0.007 0.000 2.369 95 D HA 0.023 4.663 4.640 -0.000 0.000 0.211 95 D C 1.237 177.529 176.300 -0.014 0.000 1.077 95 D CA 0.392 54.387 54.000 -0.007 0.000 0.842 95 D CB 0.857 41.657 40.800 0.000 0.000 0.947 95 D HN 0.051 nan 8.370 nan 0.000 0.509 96 V N 0.438 120.341 119.914 -0.019 0.000 2.690 96 V HA 0.008 4.127 4.120 -0.000 0.000 0.240 96 V C 1.118 177.193 176.094 -0.031 0.000 1.078 96 V CA 0.352 62.636 62.300 -0.026 0.000 1.102 96 V CB 0.423 32.229 31.823 -0.028 0.000 0.800 96 V HN -0.100 nan 8.190 nan 0.000 0.479 97 V N 1.770 121.662 119.914 -0.036 0.000 2.637 97 V HA 0.156 4.276 4.120 -0.000 0.000 0.296 97 V C 0.327 176.397 176.094 -0.039 0.000 1.046 97 V CA -0.402 61.872 62.300 -0.043 0.000 1.066 97 V CB 0.354 32.143 31.823 -0.057 0.000 0.968 97 V HN 0.467 nan 8.190 nan 0.000 0.483 98 E N 2.436 122.613 120.200 -0.039 0.000 2.342 98 E HA 0.326 4.676 4.350 -0.000 0.000 0.257 98 E C 0.336 176.912 176.600 -0.041 0.000 1.150 98 E CA -0.360 56.019 56.400 -0.035 0.000 0.926 98 E CB 0.339 30.020 29.700 -0.032 0.000 1.074 98 E HN 0.778 nan 8.360 nan 0.000 0.449 99 E N -1.175 119.003 120.200 -0.036 0.000 3.170 99 E HA -0.313 4.037 4.350 -0.000 0.000 0.284 99 E C 0.526 177.099 176.600 -0.045 0.000 0.967 99 E CA 0.547 56.923 56.400 -0.040 0.000 0.919 99 E CB -1.458 28.215 29.700 -0.046 0.000 1.469 99 E HN 0.537 nan 8.360 nan 0.000 0.444 100 A N 0.188 122.983 122.820 -0.041 0.000 2.206 100 A HA -0.109 4.211 4.320 -0.000 0.000 0.211 100 A C 1.579 179.147 177.584 -0.027 0.000 1.158 100 A CA 1.098 53.111 52.037 -0.040 0.000 0.761 100 A CB 0.122 19.100 19.000 -0.036 0.000 0.801 100 A HN 0.259 nan 8.150 nan 0.000 0.473 101 D N 0.916 121.303 120.400 -0.023 0.000 2.110 101 D HA -0.118 4.522 4.640 -0.000 0.000 0.202 101 D C 0.796 177.088 176.300 -0.014 0.000 0.975 101 D CA 1.449 55.440 54.000 -0.015 0.000 0.839 101 D CB -0.395 40.397 40.800 -0.013 0.000 0.996 101 D HN 0.698 nan 8.370 nan 0.000 0.464 102 D N 0.674 121.062 120.400 -0.020 0.000 2.328 102 D HA 0.154 4.794 4.640 -0.000 0.000 0.226 102 D C 0.375 176.659 176.300 -0.026 0.000 1.066 102 D CA -0.095 53.894 54.000 -0.019 0.000 0.861 102 D CB 0.356 41.144 40.800 -0.020 0.000 0.912 102 D HN -0.050 nan 8.370 nan 0.000 0.521 103 A N 0.702 123.501 122.820 -0.036 0.000 2.303 103 A HA 0.241 4.561 4.320 -0.000 0.000 0.317 103 A C 0.554 178.121 177.584 -0.027 0.000 1.149 103 A CA -0.512 51.490 52.037 -0.058 0.000 0.822 103 A CB 1.331 20.274 19.000 -0.095 0.000 1.131 103 A HN -0.093 nan 8.150 nan 0.000 0.493 104 D N -0.712 119.676 120.400 -0.019 0.000 2.117 104 D HA 0.052 4.692 4.640 -0.000 0.000 0.198 104 D C 0.096 176.519 176.300 0.206 0.000 0.982 104 D CA 2.511 56.568 54.000 0.096 0.000 0.828 104 D CB 0.011 40.914 40.800 0.170 0.000 0.967 104 D HN 0.642 nan 8.370 nan 0.000 0.464 105 Y N -3.988 116.295 120.300 -0.029 0.000 2.713 105 Y HA 0.533 5.083 4.550 -0.000 0.000 0.335 105 Y C -1.617 174.251 175.900 -0.054 0.000 1.222 105 Y CA -1.520 56.557 58.100 -0.038 0.000 1.061 105 Y CB 0.980 39.419 38.460 -0.035 0.000 1.314 105 Y HN -0.375 nan 8.280 nan 0.000 0.453 106 V N 2.307 122.244 119.914 0.038 0.000 2.384 106 V HA 0.451 4.571 4.120 -0.000 0.000 0.287 106 V C -0.520 175.530 176.094 -0.072 0.000 1.020 106 V CA -0.757 61.491 62.300 -0.085 0.000 0.850 106 V CB 1.183 32.963 31.823 -0.072 0.000 0.987 106 V HN 0.712 nan 8.190 nan 0.000 0.436 107 K N 3.914 124.225 120.400 -0.148 0.000 2.292 107 K HA 0.705 5.025 4.320 -0.000 0.000 0.257 107 K C -1.312 175.171 176.600 -0.195 0.000 0.940 107 K CA -0.552 55.653 56.287 -0.136 0.000 0.811 107 K CB 1.998 34.476 32.500 -0.038 0.000 1.120 107 K HN 0.479 nan 8.250 nan 0.000 0.428 108 V N 6.078 125.805 119.914 -0.311 0.000 2.370 108 V HA 0.323 4.442 4.120 -0.000 0.000 0.279 108 V C 0.056 176.113 176.094 -0.062 0.000 1.029 108 V CA -0.779 61.393 62.300 -0.213 0.000 0.870 108 V CB 0.910 32.553 31.823 -0.301 0.000 0.984 108 V HN 0.701 nan 8.190 nan 0.000 0.451 109 L N 3.464 124.677 121.223 -0.017 0.000 2.375 109 L HA 0.695 5.035 4.340 -0.000 0.000 0.268 109 L C 0.980 177.880 176.870 0.051 0.000 1.058 109 L CA -0.451 54.403 54.840 0.023 0.000 0.803 109 L CB 1.293 43.355 42.059 0.004 0.000 1.212 109 L HN 0.744 nan 8.230 nan 0.000 0.451 110 G N 1.103 109.939 108.800 0.060 0.000 3.628 110 G HA2 0.571 4.531 3.960 -0.000 0.000 0.328 110 G HA3 0.571 4.531 3.960 -0.000 0.000 0.328 110 G C -0.476 174.449 174.900 0.041 0.000 1.200 110 G CA -0.114 45.023 45.100 0.061 0.000 1.364 110 G HN 0.632 nan 8.290 nan 0.000 0.503 111 A N 1.161 124.000 122.820 0.032 0.000 2.319 111 A HA 0.989 5.309 4.320 -0.000 0.000 0.310 111 A C 0.608 178.205 177.584 0.023 0.000 1.152 111 A CA 0.102 52.153 52.037 0.023 0.000 0.783 111 A CB 1.037 20.046 19.000 0.014 0.000 1.184 111 A HN 2.154 nan 8.150 nan 0.000 0.474 112 G N 1.434 110.247 108.800 0.022 0.000 2.483 112 G HA2 0.080 4.039 3.960 -0.000 0.000 0.521 112 G HA3 0.080 4.039 3.960 -0.000 0.000 0.521 112 G C -0.737 174.180 174.900 0.027 0.000 1.278 112 G CA -0.524 44.589 45.100 0.022 0.000 0.965 112 G HN 0.989 nan 8.290 nan 0.000 0.504 113 Q N -1.321 118.496 119.800 0.028 0.000 2.226 113 Q HA 0.640 4.980 4.340 -0.000 0.000 0.256 113 Q C -0.232 175.797 176.000 0.047 0.000 0.962 113 Q CA -0.823 54.999 55.803 0.032 0.000 0.887 113 Q CB 2.450 31.202 28.738 0.024 0.000 1.282 113 Q HN 0.832 nan 8.270 nan 0.000 0.449 114 V N 1.448 121.393 119.914 0.052 0.000 2.340 114 V HA 0.323 4.443 4.120 -0.000 0.000 0.277 114 V C 0.256 176.392 176.094 0.071 0.000 1.017 114 V CA -0.663 61.684 62.300 0.079 0.000 0.820 114 V CB 0.856 32.727 31.823 0.081 0.000 1.028 114 V HN 0.733 nan 8.190 nan 0.000 0.436 115 R N 1.078 121.624 120.500 0.077 0.000 2.299 115 R HA 0.236 4.576 4.340 -0.000 0.000 0.197 115 R C 0.348 176.538 176.300 -0.182 0.000 0.971 115 R CA 0.390 56.459 56.100 -0.051 0.000 1.030 115 R CB 0.127 30.361 30.300 -0.111 0.000 0.932 115 R HN 0.706 nan 8.270 nan 0.000 0.477 116 H N 0.417 119.534 119.070 0.078 0.000 2.797 116 H HA 0.140 4.696 4.556 -0.000 0.000 0.362 116 H C -0.438 174.964 175.328 0.123 0.000 1.183 116 H CA -0.937 55.192 56.048 0.134 0.000 1.197 116 H CB 1.481 31.372 29.762 0.214 0.000 1.835 116 H HN 0.116 nan 8.280 nan 0.000 0.567 117 E N 1.995 122.352 120.200 0.263 0.000 2.052 117 E HA 0.356 4.706 4.350 -0.000 0.000 0.283 117 E C -0.856 175.857 176.600 0.189 0.000 1.071 117 E CA -0.295 56.196 56.400 0.152 0.000 0.851 117 E CB 0.410 30.153 29.700 0.072 0.000 1.066 117 E HN 0.265 nan 8.360 nan 0.000 0.396 118 L N 3.285 124.598 121.223 0.150 0.000 2.346 118 L HA 0.393 4.733 4.340 -0.000 0.000 0.276 118 L C -0.357 176.568 176.870 0.092 0.000 1.006 118 L CA -0.979 53.949 54.840 0.146 0.000 0.817 118 L CB 2.200 44.345 42.059 0.144 0.000 1.272 118 L HN 0.554 nan 8.230 nan 0.000 0.421 119 T N 4.302 118.913 114.554 0.095 0.000 3.053 119 T HA 0.486 4.836 4.350 -0.000 0.000 0.363 119 T C -0.124 174.632 174.700 0.093 0.000 1.239 119 T CA -0.360 61.778 62.100 0.063 0.000 1.071 119 T CB 0.136 69.033 68.868 0.048 0.000 1.089 119 T HN 0.260 nan 8.240 nan 0.000 0.527 120 L N 4.168 125.458 121.223 0.112 0.000 2.275 120 L HA 0.592 4.932 4.340 -0.000 0.000 0.288 120 L C -0.124 176.932 176.870 0.309 0.000 1.046 120 L CA -0.842 54.131 54.840 0.221 0.000 0.805 120 L CB 0.967 43.236 42.059 0.351 0.000 1.193 120 L HN 0.487 nan 8.230 nan 0.000 0.426 121 I N 3.224 123.948 120.570 0.257 0.000 2.355 121 I HA 0.760 4.929 4.170 -0.000 0.000 0.288 121 I C 0.049 176.286 176.117 0.200 0.000 0.999 121 I CA -0.193 61.252 61.300 0.241 0.000 1.163 121 I CB 1.524 39.601 38.000 0.129 0.000 1.316 121 I HN 0.699 nan 8.210 nan 0.000 0.454 122 A N 4.275 127.232 122.820 0.227 0.000 2.599 122 A HA 0.441 4.761 4.320 -0.000 0.000 0.290 122 A C -0.090 177.492 177.584 -0.003 0.000 1.101 122 A CA -0.619 51.390 52.037 -0.046 0.000 0.674 122 A CB 1.272 20.012 19.000 -0.434 0.000 1.277 122 A HN 0.628 nan 8.150 nan 0.000 0.419 123 D N 0.050 120.429 120.400 -0.036 0.000 2.144 123 D HA 0.009 4.649 4.640 -0.000 0.000 0.200 123 D C -0.261 176.053 176.300 0.023 0.000 0.978 123 D CA 1.895 55.913 54.000 0.031 0.000 0.833 123 D CB 0.301 41.159 40.800 0.097 0.000 0.961 123 D HN 0.546 nan 8.370 nan 0.000 0.470 124 D N -1.832 118.527 120.400 -0.069 0.000 2.753 124 D HA 0.367 5.006 4.640 -0.000 0.000 0.224 124 D C -1.624 174.522 176.300 -0.257 0.000 1.213 124 D CA -0.585 53.404 54.000 -0.018 0.000 0.833 124 D CB 1.334 42.196 40.800 0.104 0.000 1.607 124 D HN -0.274 nan 8.370 nan 0.000 0.463 125 F N 0.550 120.536 119.950 0.060 0.000 2.588 125 F HA 0.476 5.003 4.527 -0.000 0.000 0.314 125 F C 0.707 176.533 175.800 0.042 0.000 1.069 125 F CA -0.701 57.327 58.000 0.047 0.000 0.931 125 F CB 2.109 41.129 39.000 0.034 0.000 1.260 125 F HN 0.233 nan 8.300 nan 0.000 0.465 126 S N -0.171 115.669 115.700 0.233 0.000 2.693 126 S HA 0.277 4.747 4.470 -0.000 0.000 0.276 126 S C 0.810 175.490 174.600 0.133 0.000 1.192 126 S CA -0.594 57.691 58.200 0.142 0.000 0.994 126 S CB 1.540 64.798 63.200 0.097 0.000 1.012 126 S HN 0.837 nan 8.310 nan 0.000 0.550 127 E N 0.845 121.097 120.200 0.085 0.000 2.150 127 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 127 E C 1.836 178.469 176.600 0.055 0.000 0.985 127 E CA 1.051 57.487 56.400 0.060 0.000 0.814 127 E CB -0.781 28.945 29.700 0.043 0.000 0.752 127 E HN 0.908 nan 8.360 nan 0.000 0.466 128 G N 0.274 109.110 108.800 0.061 0.000 2.464 128 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.217 128 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.217 128 G C 1.543 176.485 174.900 0.070 0.000 1.138 128 G CA 0.584 45.717 45.100 0.054 0.000 0.793 128 G HN 0.344 nan 8.290 nan 0.000 0.539 129 A N 0.759 123.645 122.820 0.109 0.000 1.929 129 A HA 0.115 4.435 4.320 -0.000 0.000 0.216 129 A C 2.404 180.052 177.584 0.106 0.000 1.176 129 A CA 1.238 53.371 52.037 0.159 0.000 0.628 129 A CB -0.268 18.913 19.000 0.302 0.000 0.816 129 A HN 0.309 nan 8.150 nan 0.000 0.444 130 R N -0.398 120.134 120.500 0.053 0.000 2.057 130 R HA -0.088 4.251 4.340 -0.000 0.000 0.229 130 R C 2.174 178.462 176.300 -0.020 0.000 1.136 130 R CA 1.530 57.605 56.100 -0.041 0.000 0.952 130 R CB -0.376 29.891 30.300 -0.056 0.000 0.848 130 R HN 0.645 nan 8.270 nan 0.000 0.430 131 E N 0.659 120.861 120.200 0.003 0.000 2.097 131 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 131 E C 1.902 178.508 176.600 0.010 0.000 1.000 131 E CA 1.415 57.818 56.400 0.005 0.000 0.804 131 E CB 0.024 29.731 29.700 0.013 0.000 0.740 131 E HN 0.262 nan 8.360 nan 0.000 0.454 132 K N 0.151 120.565 120.400 0.023 0.000 2.217 132 K HA -0.046 4.274 4.320 -0.000 0.000 0.202 132 K C 2.022 178.639 176.600 0.030 0.000 1.051 132 K CA 0.595 56.899 56.287 0.029 0.000 0.952 132 K CB 0.274 32.798 32.500 0.040 0.000 0.736 132 K HN -0.011 nan 8.250 nan 0.000 0.453 133 V N 1.321 121.249 119.914 0.023 0.000 2.446 133 V HA -0.136 3.984 4.120 -0.000 0.000 0.244 133 V C 1.730 177.826 176.094 0.003 0.000 1.039 133 V CA 1.506 63.818 62.300 0.020 0.000 1.045 133 V CB -0.172 31.654 31.823 0.006 0.000 0.681 133 V HN 0.266 nan 8.190 nan 0.000 0.459 134 E N 0.564 120.755 120.200 -0.015 0.000 2.208 134 E HA -0.084 4.265 4.350 -0.000 0.000 0.193 134 E C 2.139 178.735 176.600 -0.006 0.000 0.988 134 E CA 1.025 57.414 56.400 -0.018 0.000 0.828 134 E CB -0.296 29.386 29.700 -0.030 0.000 0.763 134 E HN 0.611 nan 8.360 nan 0.000 0.478 135 G N 0.241 109.041 108.800 0.001 0.000 2.920 135 G HA2 0.058 4.018 3.960 -0.000 0.000 0.208 135 G HA3 0.058 4.018 3.960 -0.000 0.000 0.208 135 G C 1.078 175.983 174.900 0.008 0.000 1.159 135 G CA 0.473 45.575 45.100 0.004 0.000 0.784 135 G HN 0.249 nan 8.290 nan 0.000 0.535 136 A N -0.634 122.195 122.820 0.014 0.000 2.508 136 A HA 0.558 4.878 4.320 -0.000 0.000 0.257 136 A C 1.490 179.088 177.584 0.024 0.000 1.226 136 A CA 0.813 52.863 52.037 0.022 0.000 0.947 136 A CB -0.041 18.983 19.000 0.038 0.000 1.079 136 A HN 1.417 nan 8.150 nan 0.000 0.531 137 G N -0.970 107.838 108.800 0.014 0.000 2.291 137 G HA2 0.207 4.167 3.960 -0.000 0.000 0.271 137 G HA3 0.207 4.167 3.960 -0.000 0.000 0.271 137 G C 0.417 175.326 174.900 0.014 0.000 1.099 137 G CA 0.281 45.386 45.100 0.010 0.000 0.919 137 G HN 1.503 nan 8.290 nan 0.000 0.496 138 G N -1.127 107.679 108.800 0.010 0.000 2.733 138 G HA2 0.992 4.952 3.960 -0.000 0.000 0.288 138 G HA3 0.992 4.952 3.960 -0.000 0.000 0.288 138 G C -0.220 174.668 174.900 -0.020 0.000 1.373 138 G CA 0.417 45.523 45.100 0.010 0.000 0.895 138 G HN 1.614 nan 8.290 nan 0.000 0.479 139 S N -1.674 114.008 115.700 -0.029 0.000 2.599 139 S HA 0.757 5.227 4.470 -0.000 0.000 0.294 139 S C -1.191 173.335 174.600 -0.123 0.000 1.094 139 S CA -0.798 57.361 58.200 -0.068 0.000 0.931 139 S CB 2.078 65.250 63.200 -0.048 0.000 1.093 139 S HN 0.693 nan 8.310 nan 0.000 0.488 140 V N 1.640 121.425 119.914 -0.216 0.000 2.409 140 V HA 0.447 4.567 4.120 -0.000 0.000 0.291 140 V C -0.546 175.387 176.094 -0.268 0.000 1.020 140 V CA -0.415 61.625 62.300 -0.432 0.000 0.848 140 V CB 1.289 32.655 31.823 -0.762 0.000 0.990 140 V HN 0.972 nan 8.190 nan 0.000 0.430 141 E N 4.256 124.377 120.200 -0.132 0.000 2.129 141 E HA 0.408 4.758 4.350 -0.000 0.000 0.268 141 E C -1.163 175.519 176.600 0.137 0.000 0.900 141 E CA -0.803 55.602 56.400 0.007 0.000 0.755 141 E CB 2.185 31.910 29.700 0.043 0.000 1.117 141 E HN 0.363 nan 8.360 nan 0.000 0.410 142 L N 3.283 124.574 121.223 0.112 0.000 2.292 142 L HA 0.231 4.571 4.340 -0.000 0.000 0.284 142 L C 0.224 177.161 176.870 0.111 0.000 1.065 142 L CA 0.146 55.091 54.840 0.175 0.000 0.806 142 L CB 1.239 43.375 42.059 0.128 0.000 1.175 142 L HN 0.509 nan 8.230 nan 0.000 0.431 143 T N 1.194 115.814 114.554 0.110 0.000 2.698 143 T HA 0.085 4.434 4.350 -0.000 0.000 0.295 143 T C 0.754 175.481 174.700 0.044 0.000 1.007 143 T CA -0.531 61.610 62.100 0.068 0.000 0.980 143 T CB 0.369 69.273 68.868 0.060 0.000 1.036 143 T HN 0.533 nan 8.240 nan 0.000 0.526 144 D N -0.321 120.098 120.400 0.032 0.000 2.312 144 D HA 0.002 4.642 4.640 -0.000 0.000 0.211 144 D C 1.875 178.183 176.300 0.012 0.000 0.964 144 D CA 0.415 54.427 54.000 0.020 0.000 0.877 144 D CB 0.036 40.846 40.800 0.017 0.000 0.924 144 D HN 0.315 nan 8.370 nan 0.000 0.515 145 L N 0.432 121.664 121.223 0.015 0.000 2.270 145 L HA 0.069 4.409 4.340 -0.000 0.000 0.210 145 L C 2.076 178.938 176.870 -0.014 0.000 1.104 145 L CA 0.652 55.494 54.840 0.003 0.000 0.804 145 L CB 0.018 42.087 42.059 0.017 0.000 0.937 145 L HN -0.030 nan 8.230 nan 0.000 0.450 146 G N -1.055 107.749 108.800 0.007 0.000 2.956 146 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.207 146 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.207 146 G C 0.796 175.696 174.900 0.001 0.000 1.162 146 G CA -0.181 44.923 45.100 0.006 0.000 0.796 146 G HN 0.394 nan 8.290 nan 0.000 0.527 147 E N 0.256 120.454 120.200 -0.004 0.000 2.296 147 E HA 0.072 4.421 4.350 -0.000 0.000 0.196 147 E C 0.812 177.400 176.600 -0.020 0.000 1.143 147 E CA -0.078 56.319 56.400 -0.005 0.000 1.145 147 E CB 0.175 29.875 29.700 -0.000 0.000 1.215 147 E HN 0.547 nan 8.360 nan 0.000 0.447 148 E N 0.266 120.443 120.200 -0.038 0.000 2.481 148 E HA 0.083 4.433 4.350 -0.000 0.000 0.198 148 E C 0.288 176.859 176.600 -0.047 0.000 1.027 148 E CA -0.093 56.275 56.400 -0.054 0.000 0.900 148 E CB 0.496 30.138 29.700 -0.098 0.000 0.993 148 E HN 0.012 nan 8.360 nan 0.000 0.482 149 R N 1.951 122.433 120.500 -0.030 0.000 4.138 149 R HA 0.202 4.541 4.340 -0.000 0.000 0.206 149 R C -0.129 176.165 176.300 -0.009 0.000 1.667 149 R CA 0.209 56.299 56.100 -0.018 0.000 1.481 149 R CB 0.052 30.351 30.300 -0.002 0.000 1.388 149 R HN 0.125 nan 8.270 nan 0.000 0.776 150 Q N 0.000 119.793 119.800 -0.012 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 150 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481