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 3ccr_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 0.000 174.697 174.700 -0.005 0.000 1.109 1 T CA 0.000 62.097 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 2.137 117.835 115.700 -0.003 0.000 2.645 2 S HA 0.445 4.915 4.470 -0.000 0.000 0.266 2 S C 1.489 176.085 174.600 -0.007 0.000 1.258 2 S CA -0.708 57.490 58.200 -0.003 0.000 0.990 2 S CB 1.501 64.702 63.200 0.002 0.000 0.967 2 S HN 0.784 nan 8.310 nan 0.000 0.556 3 K N 1.019 121.415 120.400 -0.006 0.000 2.009 3 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 3 K C 2.147 178.736 176.600 -0.018 0.000 1.049 3 K CA 1.581 57.861 56.287 -0.012 0.000 0.929 3 K CB -0.400 32.097 32.500 -0.004 0.000 0.714 3 K HN 0.694 nan 8.250 nan 0.000 0.440 4 K N 0.642 121.042 120.400 0.000 0.000 2.074 4 K HA -0.239 4.081 4.320 -0.000 0.000 0.209 4 K C 2.137 178.736 176.600 -0.002 0.000 1.048 4 K CA 1.828 58.123 56.287 0.014 0.000 0.926 4 K CB -0.090 32.429 32.500 0.031 0.000 0.713 4 K HN -0.051 nan 8.250 nan 0.000 0.444 5 K N 1.127 121.524 120.400 -0.005 0.000 2.097 5 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 5 K C 1.512 178.096 176.600 -0.027 0.000 1.049 5 K CA 1.527 57.809 56.287 -0.008 0.000 0.933 5 K CB 0.005 32.502 32.500 -0.005 0.000 0.717 5 K HN 0.091 nan 8.250 nan 0.000 0.442 6 R N 0.093 120.567 120.500 -0.043 0.000 2.313 6 R HA 0.057 4.397 4.340 -0.000 0.000 0.199 6 R C 1.395 177.628 176.300 -0.111 0.000 0.958 6 R CA 0.137 56.202 56.100 -0.059 0.000 1.047 6 R CB 0.134 30.406 30.300 -0.046 0.000 0.955 6 R HN 0.220 nan 8.270 nan 0.000 0.481 7 Q N 0.493 120.189 119.800 -0.175 0.000 2.369 7 Q HA -0.007 4.333 4.340 -0.000 0.000 0.206 7 Q C 0.321 176.082 176.000 -0.397 0.000 0.963 7 Q CA 0.720 56.276 55.803 -0.412 0.000 0.894 7 Q CB 0.107 28.424 28.738 -0.702 0.000 0.965 7 Q HN 0.074 nan 8.270 nan 0.000 0.475 8 R N 0.467 120.878 120.500 -0.149 0.000 2.404 8 R HA 0.205 4.545 4.340 -0.000 0.000 0.315 8 R C 0.945 177.222 176.300 -0.037 0.000 1.032 8 R CA 0.815 56.893 56.100 -0.038 0.000 0.992 8 R CB -0.071 30.231 30.300 0.004 0.000 0.959 8 R HN 0.438 nan 8.270 nan 0.000 0.428 9 G N 1.192 109.986 108.800 -0.009 0.000 2.218 9 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.216 9 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.216 9 G C 0.824 175.716 174.900 -0.013 0.000 0.994 9 G CA 0.385 45.481 45.100 -0.006 0.000 0.637 9 G HN 0.576 nan 8.290 nan 0.000 0.505 10 S N 0.162 115.836 115.700 -0.044 0.000 2.461 10 S HA 0.168 4.638 4.470 -0.000 0.000 0.228 10 S C 1.649 176.268 174.600 0.032 0.000 1.005 10 S CA 1.440 59.617 58.200 -0.037 0.000 0.942 10 S CB 0.175 63.305 63.200 -0.118 0.000 0.776 10 S HN 1.670 nan 8.310 nan 0.000 0.514 11 R N 0.187 120.743 120.500 0.093 0.000 1.196 11 R HA -0.285 4.055 4.340 -0.000 0.000 0.018 11 R C 1.459 177.863 176.300 0.173 0.000 0.961 11 R CA 2.619 58.789 56.100 0.116 0.000 1.985 11 R CB -2.675 27.655 30.300 0.050 0.000 0.134 11 R HN 0.639 nan 8.270 nan 0.000 0.731 12 T N -2.091 112.544 114.554 0.135 0.000 3.113 12 T HA 0.074 4.424 4.350 -0.000 0.000 0.256 12 T C 0.626 175.448 174.700 0.202 0.000 1.131 12 T CA 0.953 63.136 62.100 0.137 0.000 1.074 12 T CB -0.363 68.559 68.868 0.090 0.000 0.944 12 T HN 0.629 nan 8.240 nan 0.000 0.516 13 H N 0.999 120.081 119.070 0.019 0.000 2.741 13 H HA -0.216 4.339 4.556 -0.000 0.000 0.305 13 H C 1.524 176.864 175.328 0.021 0.000 1.169 13 H CA 0.565 56.624 56.048 0.018 0.000 1.144 13 H CB -1.596 28.177 29.762 0.018 0.000 1.397 13 H HN 0.822 nan 8.280 nan 0.000 0.409 14 G N -1.466 107.382 108.800 0.080 0.000 2.179 14 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 14 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 14 G C 1.249 176.192 174.900 0.072 0.000 0.977 14 G CA 0.504 45.639 45.100 0.058 0.000 0.641 14 G HN 0.826 nan 8.290 nan 0.000 0.533 15 G N -0.034 108.819 108.800 0.087 0.000 2.776 15 G HA2 0.475 4.435 3.960 -0.000 0.000 0.209 15 G HA3 0.475 4.435 3.960 -0.000 0.000 0.209 15 G C 1.798 176.730 174.900 0.053 0.000 1.145 15 G CA 1.552 46.697 45.100 0.075 0.000 0.791 15 G HN 2.084 nan 8.290 nan 0.000 0.530 16 G N -0.333 108.497 108.800 0.050 0.000 2.588 16 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.273 16 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.273 16 G C 0.610 175.533 174.900 0.039 0.000 1.211 16 G CA 0.441 45.565 45.100 0.041 0.000 0.958 16 G HN 1.186 nan 8.290 nan 0.000 0.543 17 S N 0.696 116.412 115.700 0.028 0.000 2.592 17 S HA 0.411 4.881 4.470 -0.000 0.000 0.271 17 S C 1.544 176.174 174.600 0.052 0.000 1.326 17 S CA 0.805 59.033 58.200 0.048 0.000 1.024 17 S CB 0.713 63.931 63.200 0.030 0.000 0.921 17 S HN 1.407 nan 8.310 nan 0.000 0.527 18 H N 3.285 122.336 119.070 -0.032 0.000 2.555 18 H HA 0.211 4.767 4.556 -0.000 0.000 0.269 18 H C 0.703 175.994 175.328 -0.061 0.000 0.988 18 H CA 0.875 56.900 56.048 -0.039 0.000 1.178 18 H CB 0.010 29.759 29.762 -0.022 0.000 1.373 18 H HN 0.625 nan 8.280 nan 0.000 0.588 19 K N 0.191 120.366 120.400 -0.374 0.000 2.404 19 K HA 0.040 4.360 4.320 -0.000 0.000 0.194 19 K C 0.965 177.394 176.600 -0.285 0.000 1.023 19 K CA -0.098 55.943 56.287 -0.409 0.000 1.094 19 K CB 0.482 32.845 32.500 -0.228 0.000 0.841 19 K HN 0.182 nan 8.250 nan 0.000 0.523 20 N N 1.693 120.218 118.700 -0.291 0.000 2.143 20 N HA -0.048 4.692 4.740 -0.000 0.000 0.190 20 N C 0.353 175.384 175.510 -0.798 0.000 1.058 20 N CA 0.902 53.658 53.050 -0.490 0.000 0.860 20 N CB -0.205 38.030 38.487 -0.420 0.000 1.044 20 N HN -0.029 nan 8.380 nan 0.000 0.445 21 R N 1.996 122.121 120.500 -0.626 0.000 3.491 21 R HA 0.044 4.384 4.340 -0.000 0.000 0.186 21 R C 0.711 176.917 176.300 -0.156 0.000 1.737 21 R CA 0.290 56.192 56.100 -0.329 0.000 1.218 21 R CB -0.026 30.219 30.300 -0.092 0.000 1.301 21 R HN 0.266 nan 8.270 nan 0.000 0.703 22 R N -0.357 120.064 120.500 -0.133 0.000 1.996 22 R HA 0.314 4.654 4.340 -0.000 0.000 0.120 22 R C 1.257 177.559 176.300 0.004 0.000 1.829 22 R CA -0.193 55.868 56.100 -0.064 0.000 1.637 22 R CB -0.244 30.006 30.300 -0.084 0.000 1.313 22 R HN 0.404 nan 8.270 nan 0.000 0.487 23 G N -0.488 108.321 108.800 0.015 0.000 2.630 23 G HA2 0.311 4.271 3.960 -0.000 0.000 0.223 23 G HA3 0.311 4.271 3.960 -0.000 0.000 0.223 23 G C 0.637 175.571 174.900 0.057 0.000 1.434 23 G CA 0.248 45.366 45.100 0.029 0.000 1.057 23 G HN 0.463 nan 8.290 nan 0.000 0.570 24 A N -0.903 121.941 122.820 0.040 0.000 2.121 24 A HA 0.164 4.484 4.320 -0.000 0.000 0.218 24 A C 2.442 180.054 177.584 0.046 0.000 1.154 24 A CA 1.963 54.024 52.037 0.040 0.000 0.679 24 A CB -0.855 18.162 19.000 0.029 0.000 0.795 24 A HN 0.912 nan 8.150 nan 0.000 0.458 25 G N -1.090 107.738 108.800 0.046 0.000 2.422 25 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 25 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 25 G C 1.479 176.427 174.900 0.079 0.000 1.146 25 G CA 1.309 46.432 45.100 0.040 0.000 0.769 25 G HN 0.706 nan 8.290 nan 0.000 0.547 26 H N 1.016 120.080 119.070 -0.010 0.000 2.456 26 H HA 0.087 4.643 4.556 -0.000 0.000 0.296 26 H C 2.462 177.795 175.328 0.009 0.000 1.079 26 H CA 1.178 57.222 56.048 -0.006 0.000 1.322 26 H CB 0.053 29.808 29.762 -0.011 0.000 1.388 26 H HN 0.338 nan 8.280 nan 0.000 0.538 27 R N -1.387 119.087 120.500 -0.043 0.000 2.290 27 R HA 0.212 4.552 4.340 -0.000 0.000 0.197 27 R C 1.278 177.578 176.300 -0.001 0.000 0.913 27 R CA 0.542 56.593 56.100 -0.081 0.000 1.040 27 R CB 0.643 30.923 30.300 -0.033 0.000 0.992 27 R HN 0.417 nan 8.270 nan 0.000 0.500 28 G N 0.583 109.403 108.800 0.034 0.000 2.176 28 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.253 28 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.253 28 G C 0.332 175.319 174.900 0.144 0.000 0.979 28 G CA -0.128 45.030 45.100 0.098 0.000 0.641 28 G HN 0.790 nan 8.290 nan 0.000 0.530 29 G N -1.587 107.262 108.800 0.081 0.000 2.333 29 G HA2 0.470 4.430 3.960 -0.000 0.000 0.330 29 G HA3 0.470 4.430 3.960 -0.000 0.000 0.330 29 G C -0.732 174.198 174.900 0.049 0.000 1.465 29 G CA -0.453 44.691 45.100 0.073 0.000 0.996 29 G HN 0.616 nan 8.290 nan 0.000 0.655 30 R N 0.690 121.213 120.500 0.039 0.000 2.347 30 R HA 0.537 4.877 4.340 -0.000 0.000 0.304 30 R C 1.405 177.723 176.300 0.030 0.000 1.072 30 R CA 0.929 57.046 56.100 0.029 0.000 0.980 30 R CB 0.423 30.737 30.300 0.024 0.000 0.986 30 R HN 2.238 nan 8.270 nan 0.000 0.448 31 G N 3.565 112.381 108.800 0.027 0.000 2.611 31 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.301 31 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.301 31 G C 0.272 175.197 174.900 0.042 0.000 1.233 31 G CA 0.342 45.460 45.100 0.029 0.000 0.993 31 G HN 0.635 nan 8.290 nan 0.000 0.553 32 D N 2.500 122.929 120.400 0.049 0.000 2.323 32 D HA 0.405 5.044 4.640 -0.000 0.000 0.239 32 D C 1.519 177.833 176.300 0.023 0.000 1.129 32 D CA 0.885 54.931 54.000 0.077 0.000 0.865 32 D CB -0.502 40.360 40.800 0.104 0.000 0.913 32 D HN 0.840 nan 8.370 nan 0.000 0.517 33 A N -0.365 122.465 122.820 0.017 0.000 2.555 33 A HA 0.320 4.640 4.320 -0.000 0.000 0.233 33 A C 1.601 179.146 177.584 -0.063 0.000 1.060 33 A CA 0.770 52.813 52.037 0.009 0.000 0.759 33 A CB 0.005 19.037 19.000 0.053 0.000 0.995 33 A HN 0.372 nan 8.150 nan 0.000 0.506 34 G N 1.642 110.402 108.800 -0.066 0.000 2.233 34 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.270 34 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.270 34 G C 0.754 175.402 174.900 -0.419 0.000 1.011 34 G CA 1.174 46.132 45.100 -0.236 0.000 0.762 34 G HN 1.639 nan 8.290 nan 0.000 0.511 35 R N 0.263 120.563 120.500 -0.333 0.000 2.355 35 R HA 0.043 4.383 4.340 -0.000 0.000 0.219 35 R C 1.534 177.586 176.300 -0.415 0.000 1.107 35 R CA 2.053 57.808 56.100 -0.574 0.000 1.021 35 R CB -0.139 29.955 30.300 -0.343 0.000 0.852 35 R HN 0.493 nan 8.270 nan 0.000 0.475 36 D N -1.693 118.583 120.400 -0.206 0.000 2.520 36 D HA 0.090 4.730 4.640 -0.000 0.000 0.223 36 D C 0.649 176.948 176.300 -0.002 0.000 1.186 36 D CA -0.258 53.699 54.000 -0.073 0.000 0.821 36 D CB 0.252 41.012 40.800 -0.066 0.000 1.072 36 D HN 0.016 nan 8.370 nan 0.000 0.518 37 K N 0.789 121.168 120.400 -0.035 0.000 3.038 37 K HA 0.080 4.399 4.320 -0.000 0.000 0.232 37 K C 2.009 178.673 176.600 0.107 0.000 1.124 37 K CA 0.385 56.715 56.287 0.072 0.000 1.232 37 K CB -0.650 31.923 32.500 0.121 0.000 1.767 37 K HN 0.210 nan 8.250 nan 0.000 0.463 38 H N 0.697 119.770 119.070 0.004 0.000 2.529 38 H HA 0.162 4.718 4.556 -0.000 0.000 0.277 38 H C -0.116 175.128 175.328 -0.140 0.000 0.999 38 H CA 0.712 56.739 56.048 -0.035 0.000 1.256 38 H CB 0.284 30.039 29.762 -0.011 0.000 1.402 38 H HN 0.288 nan 8.280 nan 0.000 0.566 39 E N 0.795 120.645 120.200 -0.584 0.000 3.157 39 E HA 0.099 4.449 4.350 -0.000 0.000 0.203 39 E C 0.101 176.385 176.600 -0.526 0.000 0.982 39 E CA -0.472 55.641 56.400 -0.480 0.000 1.217 39 E CB 0.064 29.497 29.700 -0.445 0.000 1.123 39 E HN 0.415 nan 8.360 nan 0.000 0.457 40 F N -0.529 119.120 119.950 -0.502 0.000 2.502 40 F HA 0.057 4.584 4.527 -0.000 0.000 0.298 40 F C 0.866 176.538 175.800 -0.214 0.000 1.111 40 F CA 0.039 57.797 58.000 -0.402 0.000 1.445 40 F CB -0.455 38.348 39.000 -0.328 0.000 1.081 40 F HN -0.019 nan 8.300 nan 0.000 0.558 41 H N 2.676 121.456 119.070 -0.482 0.000 3.107 41 H HA 0.011 4.567 4.556 -0.000 0.000 0.301 41 H C 0.230 175.595 175.328 0.062 0.000 0.981 41 H CA 0.602 56.512 56.048 -0.230 0.000 1.443 41 H CB -0.596 28.965 29.762 -0.335 0.000 1.479 41 H HN 0.445 nan 8.280 nan 0.000 0.564 42 N N 1.920 120.747 118.700 0.211 0.000 2.727 42 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 42 N C -1.205 174.372 175.510 0.110 0.000 1.040 42 N CA 0.342 53.474 53.050 0.136 0.000 0.712 42 N CB -1.038 37.489 38.487 0.066 0.000 0.912 42 N HN 0.639 nan 8.380 nan 0.000 0.545 43 H N -0.322 118.780 119.070 0.053 0.000 2.856 43 H HA 0.281 4.837 4.556 -0.000 0.000 0.355 43 H C -0.509 174.844 175.328 0.042 0.000 1.079 43 H CA -0.679 55.390 56.048 0.034 0.000 1.240 43 H CB 1.053 30.832 29.762 0.028 0.000 1.701 43 H HN 0.141 nan 8.280 nan 0.000 0.527 44 E N 4.389 124.655 120.200 0.110 0.000 2.437 44 E HA 0.052 4.402 4.350 -0.000 0.000 0.263 44 E C -1.834 174.815 176.600 0.082 0.000 1.030 44 E CA -1.387 55.058 56.400 0.074 0.000 0.934 44 E CB 0.262 29.985 29.700 0.039 0.000 0.943 44 E HN 0.412 nan 8.360 nan 0.000 0.444 45 P HA -0.024 nan 4.420 nan 0.000 0.272 45 P C -0.523 176.791 177.300 0.023 0.000 1.254 45 P CA 0.074 63.192 63.100 0.030 0.000 0.795 45 P CB 0.577 32.285 31.700 0.012 0.000 1.022 46 L N -0.132 121.094 121.223 0.006 0.000 2.350 46 L HA 0.661 5.001 4.340 -0.000 0.000 0.275 46 L C 0.999 177.871 176.870 0.004 0.000 1.099 46 L CA 0.130 54.973 54.840 0.005 0.000 0.808 46 L CB 0.610 42.665 42.059 -0.007 0.000 1.149 46 L HN 0.802 nan 8.230 nan 0.000 0.442 47 G N 1.912 110.717 108.800 0.008 0.000 2.402 47 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.666 47 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.666 47 G C -1.432 173.476 174.900 0.013 0.000 1.402 47 G CA -1.084 44.021 45.100 0.008 0.000 0.920 47 G HN 0.489 nan 8.290 nan 0.000 0.651 48 K N -0.150 120.259 120.400 0.016 0.000 2.090 48 K HA 0.790 5.109 4.320 -0.000 0.000 0.250 48 K C 0.197 176.813 176.600 0.026 0.000 1.004 48 K CA -0.455 55.845 56.287 0.022 0.000 0.919 48 K CB 1.683 34.198 32.500 0.025 0.000 1.045 48 K HN 0.669 nan 8.250 nan 0.000 0.471 49 S N 0.101 115.820 115.700 0.033 0.000 2.603 49 S HA 0.603 5.073 4.470 -0.000 0.000 0.274 49 S C -0.441 174.194 174.600 0.059 0.000 1.168 49 S CA 0.214 58.439 58.200 0.041 0.000 0.963 49 S CB 0.733 63.950 63.200 0.029 0.000 1.078 49 S HN 1.023 nan 8.310 nan 0.000 0.477 50 G N 3.251 112.110 108.800 0.097 0.000 2.698 50 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.233 50 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.233 50 G C -0.632 174.420 174.900 0.254 0.000 1.352 50 G CA 0.280 45.483 45.100 0.172 0.000 0.879 50 G HN 1.929 nan 8.290 nan 0.000 0.567 51 F N -2.130 117.820 119.950 0.001 0.000 2.685 51 F HA 0.903 5.430 4.527 -0.000 0.000 0.315 51 F C -0.588 175.213 175.800 0.000 0.000 1.126 51 F CA -1.441 56.559 58.000 0.001 0.000 0.950 51 F CB 1.537 40.538 39.000 0.001 0.000 1.360 51 F HN 0.589 nan 8.300 nan 0.000 0.469 52 K N 1.590 121.927 120.400 -0.105 0.000 2.371 52 K HA 0.525 4.844 4.320 -0.000 0.000 0.251 52 K C -1.081 175.489 176.600 -0.051 0.000 0.934 52 K CA -1.004 55.157 56.287 -0.211 0.000 0.798 52 K CB 2.620 35.069 32.500 -0.083 0.000 1.204 52 K HN 0.613 nan 8.250 nan 0.000 0.427 53 R N 2.171 122.608 120.500 -0.104 0.000 2.500 53 R HA 0.260 4.600 4.340 -0.000 0.000 0.275 53 R C -2.198 174.116 176.300 0.023 0.000 1.051 53 R CA -1.854 54.271 56.100 0.042 0.000 1.088 53 R CB 0.226 30.542 30.300 0.027 0.000 1.063 53 R HN 0.409 nan 8.270 nan 0.000 0.511 54 P HA -0.093 nan 4.420 nan 0.000 0.262 54 P C -0.160 177.146 177.300 0.010 0.000 1.182 54 P CA 0.341 63.456 63.100 0.026 0.000 0.761 54 P CB 0.682 32.402 31.700 0.032 0.000 0.795 55 Q N 3.000 122.800 119.800 0.000 0.000 2.065 55 Q HA -0.248 4.092 4.340 -0.000 0.000 0.213 55 Q C 1.720 177.717 176.000 -0.005 0.000 1.012 55 Q CA 2.450 58.248 55.803 -0.008 0.000 0.876 55 Q CB -0.444 28.289 28.738 -0.008 0.000 0.954 55 Q HN 0.623 nan 8.270 nan 0.000 0.413 56 K N 0.008 120.408 120.400 0.001 0.000 2.555 56 K HA 0.014 4.333 4.320 -0.000 0.000 0.193 56 K C 0.858 177.462 176.600 0.008 0.000 1.032 56 K CA 0.723 57.012 56.287 0.003 0.000 1.004 56 K CB 0.380 32.883 32.500 0.004 0.000 0.804 56 K HN 0.026 nan 8.250 nan 0.000 0.496 57 V N 1.124 121.045 119.914 0.011 0.000 3.319 57 V HA 0.064 4.183 4.120 -0.000 0.000 0.317 57 V C 0.020 176.124 176.094 0.017 0.000 1.411 57 V CA -0.225 62.087 62.300 0.019 0.000 1.112 57 V CB -0.367 31.473 31.823 0.029 0.000 1.031 57 V HN 0.291 nan 8.190 nan 0.000 0.448 58 Q N 0.842 120.644 119.800 0.004 0.000 2.245 58 Q HA 0.534 4.874 4.340 -0.000 0.000 0.256 58 Q C -0.641 175.353 176.000 -0.009 0.000 0.942 58 Q CA -0.254 55.546 55.803 -0.005 0.000 0.896 58 Q CB 2.085 30.809 28.738 -0.023 0.000 1.272 58 Q HN 0.484 nan 8.270 nan 0.000 0.442 59 E N 1.772 121.968 120.200 -0.007 0.000 2.166 59 E HA 0.182 4.532 4.350 -0.000 0.000 0.275 59 E C -0.981 175.564 176.600 -0.091 0.000 0.941 59 E CA -0.421 55.965 56.400 -0.024 0.000 0.784 59 E CB 1.766 31.495 29.700 0.049 0.000 1.115 59 E HN 0.387 nan 8.360 nan 0.000 0.399 60 E N 2.785 122.896 120.200 -0.148 0.000 2.141 60 E HA 0.410 4.760 4.350 -0.000 0.000 0.259 60 E C -1.412 174.988 176.600 -0.333 0.000 0.883 60 E CA -0.614 55.673 56.400 -0.188 0.000 0.744 60 E CB 1.112 30.736 29.700 -0.126 0.000 1.150 60 E HN 0.576 nan 8.360 nan 0.000 0.420 61 A N 3.177 125.724 122.820 -0.454 0.000 2.327 61 A HA 0.654 4.973 4.320 -0.000 0.000 0.283 61 A C -0.135 177.256 177.584 -0.321 0.000 1.127 61 A CA -0.212 51.426 52.037 -0.665 0.000 0.810 61 A CB 1.096 19.559 19.000 -0.895 0.000 1.066 61 A HN 0.650 nan 8.150 nan 0.000 0.492 62 A N 2.332 124.999 122.820 -0.255 0.000 2.310 62 A HA 0.566 4.886 4.320 -0.000 0.000 0.300 62 A C 0.746 178.269 177.584 -0.100 0.000 1.269 62 A CA 0.225 52.180 52.037 -0.138 0.000 0.909 62 A CB -0.627 18.311 19.000 -0.103 0.000 1.144 62 A HN 1.344 nan 8.150 nan 0.000 0.540 63 T N 0.335 114.842 114.554 -0.079 0.000 2.918 63 T HA 0.709 5.058 4.350 -0.000 0.000 0.283 63 T C -0.165 174.510 174.700 -0.041 0.000 1.001 63 T CA -0.609 61.460 62.100 -0.052 0.000 1.041 63 T CB 1.042 69.886 68.868 -0.040 0.000 1.028 63 T HN 0.942 nan 8.240 nan 0.000 0.511 64 I N 0.856 121.407 120.570 -0.031 0.000 2.735 64 I HA 0.261 4.431 4.170 -0.000 0.000 0.287 64 I C -1.824 174.290 176.117 -0.004 0.000 1.452 64 I CA -0.777 60.511 61.300 -0.021 0.000 1.061 64 I CB 1.979 39.963 38.000 -0.027 0.000 1.383 64 I HN 0.644 nan 8.210 nan 0.000 0.425 65 D N 6.120 126.522 120.400 0.003 0.000 2.255 65 D HA 0.188 4.828 4.640 -0.000 0.000 0.249 65 D C 1.425 177.740 176.300 0.025 0.000 1.078 65 D CA -0.176 53.834 54.000 0.018 0.000 0.896 65 D CB 2.271 43.079 40.800 0.013 0.000 1.194 65 D HN 0.447 nan 8.370 nan 0.000 0.429 66 V N 2.182 122.123 119.914 0.045 0.000 2.453 66 V HA -0.286 3.834 4.120 -0.000 0.000 0.252 66 V C 2.195 178.307 176.094 0.031 0.000 1.068 66 V CA 1.838 64.169 62.300 0.052 0.000 1.070 66 V CB -0.670 31.194 31.823 0.068 0.000 0.664 66 V HN 0.600 nan 8.190 nan 0.000 0.461 67 R N 0.838 121.354 120.500 0.025 0.000 2.117 67 R HA -0.266 4.074 4.340 -0.000 0.000 0.243 67 R C 2.407 178.709 176.300 0.003 0.000 1.143 67 R CA 2.214 58.325 56.100 0.017 0.000 0.968 67 R CB -0.399 29.910 30.300 0.015 0.000 0.863 67 R HN 0.821 nan 8.270 nan 0.000 0.444 68 E N 0.467 120.665 120.200 -0.002 0.000 2.017 68 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 68 E C 2.039 178.620 176.600 -0.031 0.000 0.997 68 E CA 1.705 58.096 56.400 -0.015 0.000 0.804 68 E CB -0.161 29.530 29.700 -0.015 0.000 0.757 68 E HN 0.427 nan 8.360 nan 0.000 0.448 69 I N 1.187 121.741 120.570 -0.026 0.000 2.069 69 I HA -0.313 3.857 4.170 -0.000 0.000 0.237 69 I C 2.427 178.489 176.117 -0.092 0.000 1.053 69 I CA 1.907 63.178 61.300 -0.047 0.000 1.311 69 I CB -0.509 37.483 38.000 -0.014 0.000 1.030 69 I HN 0.234 nan 8.210 nan 0.000 0.398 70 D N 0.717 121.079 120.400 -0.064 0.000 2.133 70 D HA -0.232 4.408 4.640 -0.000 0.000 0.195 70 D C 2.084 178.312 176.300 -0.121 0.000 0.997 70 D CA 1.471 55.417 54.000 -0.089 0.000 0.840 70 D CB -0.007 40.811 40.800 0.030 0.000 0.947 70 D HN 0.336 nan 8.370 nan 0.000 0.452 71 E N -0.600 119.564 120.200 -0.060 0.000 2.265 71 E HA -0.074 4.276 4.350 -0.000 0.000 0.196 71 E C 0.088 176.633 176.600 -0.093 0.000 0.996 71 E CA 0.574 56.945 56.400 -0.048 0.000 0.832 71 E CB 0.004 29.689 29.700 -0.024 0.000 0.756 71 E HN 0.412 nan 8.360 nan 0.000 0.491 72 N N 0.621 119.241 118.700 -0.133 0.000 2.886 72 N HA 0.059 4.799 4.740 -0.000 0.000 0.285 72 N C 0.554 175.915 175.510 -0.247 0.000 1.706 72 N CA 0.055 53.014 53.050 -0.153 0.000 0.904 72 N CB 1.686 40.112 38.487 -0.102 0.000 1.224 72 N HN -0.035 nan 8.380 nan 0.000 0.488 73 V N -1.713 117.962 119.914 -0.398 0.000 2.490 73 V HA -0.019 4.101 4.120 -0.000 0.000 0.238 73 V C 2.488 178.177 176.094 -0.675 0.000 1.056 73 V CA 1.206 63.106 62.300 -0.667 0.000 1.075 73 V CB -1.082 30.077 31.823 -1.107 0.000 0.746 73 V HN 0.365 nan 8.190 nan 0.000 0.479 74 T N -0.016 114.225 114.554 -0.523 0.000 2.867 74 T HA -0.041 4.309 4.350 -0.000 0.000 0.268 74 T C 1.928 176.544 174.700 -0.139 0.000 1.057 74 T CA 1.796 63.742 62.100 -0.257 0.000 1.136 74 T CB -0.825 67.996 68.868 -0.078 0.000 0.874 74 T HN 0.421 nan 8.240 nan 0.000 0.466 75 L N 0.168 121.305 121.223 -0.143 0.000 2.362 75 L HA 0.209 4.548 4.340 -0.000 0.000 0.219 75 L C 1.047 177.869 176.870 -0.080 0.000 1.134 75 L CA 0.632 55.420 54.840 -0.087 0.000 0.807 75 L CB -0.576 41.436 42.059 -0.079 0.000 0.927 75 L HN 0.286 nan 8.230 nan 0.000 0.447 76 L N 0.207 121.360 121.223 -0.116 0.000 2.556 76 L HA 0.295 4.635 4.340 -0.000 0.000 0.245 76 L C 1.580 178.424 176.870 -0.043 0.000 1.174 76 L CA -0.488 54.304 54.840 -0.080 0.000 1.117 76 L CB 0.548 42.547 42.059 -0.101 0.000 1.409 76 L HN 0.027 nan 8.230 nan 0.000 0.411 77 A N 1.815 124.627 122.820 -0.013 0.000 1.883 77 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 77 A C 1.876 179.486 177.584 0.042 0.000 1.186 77 A CA 1.688 53.742 52.037 0.028 0.000 0.624 77 A CB -0.125 18.889 19.000 0.023 0.000 0.822 77 A HN 0.611 nan 8.150 nan 0.000 0.444 78 A N -0.080 122.755 122.820 0.024 0.000 2.916 78 A HA 0.446 4.766 4.320 -0.000 0.000 0.254 78 A C -0.794 176.808 177.584 0.030 0.000 1.544 78 A CA 0.001 52.054 52.037 0.027 0.000 1.224 78 A CB -0.716 18.294 19.000 0.016 0.000 1.012 78 A HN 0.416 nan 8.150 nan 0.000 0.636 79 D N -0.090 120.339 120.400 0.048 0.000 2.763 79 D HA 0.332 4.972 4.640 -0.000 0.000 0.235 79 D C -1.419 174.946 176.300 0.108 0.000 1.334 79 D CA -0.406 53.628 54.000 0.056 0.000 0.950 79 D CB 0.953 41.770 40.800 0.028 0.000 1.433 79 D HN 0.231 nan 8.370 nan 0.000 0.580 80 D N 0.749 121.205 120.400 0.093 0.000 5.509 80 D HA -0.103 4.537 4.640 -0.000 0.000 0.121 80 D C -0.118 176.278 176.300 0.160 0.000 0.991 80 D CA 1.043 55.103 54.000 0.100 0.000 0.640 80 D CB 0.460 41.306 40.800 0.078 0.000 1.258 80 D HN 0.047 nan 8.370 nan 0.000 0.696 81 V N 2.027 121.983 119.914 0.071 0.000 2.699 81 V HA 0.474 4.594 4.120 -0.000 0.000 0.311 81 V C 0.927 176.940 176.094 -0.136 0.000 1.160 81 V CA -0.259 61.999 62.300 -0.070 0.000 1.313 81 V CB 0.254 32.030 31.823 -0.078 0.000 1.553 81 V HN 0.720 nan 8.190 nan 0.000 0.630 82 A N 1.480 124.256 122.820 -0.074 0.000 2.297 82 A HA 0.366 4.686 4.320 -0.000 0.000 0.279 82 A C 0.979 178.500 177.584 -0.105 0.000 1.219 82 A CA 0.218 52.217 52.037 -0.064 0.000 0.827 82 A CB 0.089 19.076 19.000 -0.022 0.000 1.129 82 A HN 0.900 nan 8.150 nan 0.000 0.511 90 R N 1.818 122.450 120.500 0.219 0.000 2.574 90 R HA 0.885 5.224 4.340 -0.000 0.000 0.288 90 R C -2.495 173.874 176.300 0.115 0.000 1.004 90 R CA -0.691 55.485 56.100 0.128 0.000 0.895 90 R CB 2.373 32.721 30.300 0.079 0.000 1.191 90 R HN 0.637 nan 8.270 nan 0.000 0.444 91 V N 3.381 123.351 119.914 0.094 0.000 2.808 91 V HA 0.282 4.402 4.120 -0.000 0.000 0.308 91 V C -1.585 174.553 176.094 0.074 0.000 1.099 91 V CA -0.741 61.601 62.300 0.071 0.000 0.920 91 V CB 2.140 33.990 31.823 0.046 0.000 1.014 91 V HN 0.868 nan 8.190 nan 0.000 0.425 92 D N 4.734 125.169 120.400 0.057 0.000 2.411 92 D HA 0.240 4.880 4.640 -0.000 0.000 0.225 92 D C 1.103 177.424 176.300 0.036 0.000 1.156 92 D CA 0.049 54.081 54.000 0.054 0.000 0.874 92 D CB 1.574 42.400 40.800 0.042 0.000 1.034 92 D HN 0.310 nan 8.370 nan 0.000 0.502 93 V N 5.071 125.009 119.914 0.039 0.000 2.439 93 V HA -0.297 3.823 4.120 -0.000 0.000 0.253 93 V C 2.406 178.496 176.094 -0.008 0.000 1.074 93 V CA 1.728 64.034 62.300 0.009 0.000 1.076 93 V CB -0.548 31.266 31.823 -0.015 0.000 0.664 93 V HN 0.581 nan 8.190 nan 0.000 0.461 94 R N 0.142 120.640 120.500 -0.004 0.000 2.200 94 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 94 R C 1.384 177.681 176.300 -0.005 0.000 1.127 94 R CA 1.401 57.498 56.100 -0.006 0.000 0.989 94 R CB -0.246 30.056 30.300 0.003 0.000 0.869 94 R HN 0.620 nan 8.270 nan 0.000 0.459 95 D N -0.553 119.847 120.400 0.000 0.000 2.368 95 D HA 0.039 4.679 4.640 -0.000 0.000 0.218 95 D C 0.899 177.195 176.300 -0.007 0.000 1.112 95 D CA 0.343 54.342 54.000 -0.001 0.000 0.834 95 D CB 0.965 41.768 40.800 0.005 0.000 0.953 95 D HN 0.062 nan 8.370 nan 0.000 0.505 96 V N 0.014 119.921 119.914 -0.011 0.000 3.307 96 V HA 0.029 4.149 4.120 -0.000 0.000 0.244 96 V C 0.981 177.062 176.094 -0.022 0.000 1.196 96 V CA 0.186 62.475 62.300 -0.018 0.000 1.132 96 V CB 1.077 32.889 31.823 -0.019 0.000 0.875 96 V HN -0.099 nan 8.190 nan 0.000 0.468 97 V N 2.159 122.059 119.914 -0.023 0.000 2.572 97 V HA 0.099 4.219 4.120 -0.000 0.000 0.291 97 V C 0.378 176.455 176.094 -0.027 0.000 1.039 97 V CA -0.191 62.092 62.300 -0.028 0.000 1.055 97 V CB 0.357 32.159 31.823 -0.035 0.000 0.969 97 V HN 0.486 nan 8.190 nan 0.000 0.482 98 E N 3.599 123.783 120.200 -0.028 0.000 2.338 98 E HA 0.316 4.665 4.350 -0.000 0.000 0.272 98 E C -0.181 176.401 176.600 -0.030 0.000 1.029 98 E CA -0.278 56.107 56.400 -0.026 0.000 0.872 98 E CB 0.378 30.063 29.700 -0.025 0.000 1.015 98 E HN 0.758 nan 8.360 nan 0.000 0.417 99 E N 0.567 120.751 120.200 -0.028 0.000 2.313 99 E HA -0.259 4.091 4.350 -0.000 0.000 0.190 99 E C -0.270 176.307 176.600 -0.038 0.000 1.406 99 E CA 0.399 56.780 56.400 -0.032 0.000 0.668 99 E CB -1.237 28.442 29.700 -0.035 0.000 1.135 99 E HN 0.621 nan 8.360 nan 0.000 0.375 100 A N 1.317 124.117 122.820 -0.033 0.000 2.070 100 A HA -0.031 4.289 4.320 -0.000 0.000 0.202 100 A C 1.774 179.341 177.584 -0.028 0.000 1.277 100 A CA 0.609 52.625 52.037 -0.035 0.000 0.872 100 A CB 0.191 19.175 19.000 -0.026 0.000 0.933 100 A HN 0.490 nan 8.150 nan 0.000 0.475 101 D N 1.863 122.250 120.400 -0.021 0.000 2.117 101 D HA -0.212 4.428 4.640 -0.000 0.000 0.197 101 D C 0.360 176.649 176.300 -0.019 0.000 0.987 101 D CA 1.601 55.592 54.000 -0.015 0.000 0.829 101 D CB -0.839 39.955 40.800 -0.011 0.000 0.961 101 D HN 0.609 nan 8.370 nan 0.000 0.460 102 D N 0.383 120.768 120.400 -0.026 0.000 2.413 102 D HA 0.412 5.051 4.640 -0.000 0.000 0.237 102 D C -0.016 176.258 176.300 -0.044 0.000 1.171 102 D CA -0.465 53.518 54.000 -0.029 0.000 0.839 102 D CB 0.339 41.123 40.800 -0.027 0.000 0.950 102 D HN 0.340 nan 8.370 nan 0.000 0.499 103 A N -0.120 122.669 122.820 -0.052 0.000 2.435 103 A HA 0.278 4.598 4.320 -0.000 0.000 0.304 103 A C 0.620 178.153 177.584 -0.085 0.000 1.064 103 A CA -0.818 51.166 52.037 -0.087 0.000 0.727 103 A CB 1.426 20.360 19.000 -0.110 0.000 1.284 103 A HN 0.007 nan 8.150 nan 0.000 0.415 104 D N -0.336 119.987 120.400 -0.128 0.000 2.116 104 D HA -0.101 4.539 4.640 -0.000 0.000 0.193 104 D C 0.048 176.371 176.300 0.038 0.000 0.998 104 D CA 3.016 56.974 54.000 -0.069 0.000 0.836 104 D CB -0.039 40.697 40.800 -0.106 0.000 0.951 104 D HN 0.664 nan 8.370 nan 0.000 0.449 105 Y N -3.415 116.864 120.300 -0.034 0.000 2.750 105 Y HA 0.453 5.003 4.550 -0.000 0.000 0.335 105 Y C -1.443 174.420 175.900 -0.061 0.000 1.252 105 Y CA -1.350 56.723 58.100 -0.045 0.000 1.064 105 Y CB 0.984 39.417 38.460 -0.044 0.000 1.321 105 Y HN -0.354 nan 8.280 nan 0.000 0.451 106 V N 1.916 121.946 119.914 0.194 0.000 2.384 106 V HA 0.518 4.638 4.120 -0.000 0.000 0.287 106 V C -0.524 175.600 176.094 0.050 0.000 1.020 106 V CA -0.858 61.472 62.300 0.049 0.000 0.850 106 V CB 1.171 32.982 31.823 -0.020 0.000 0.987 106 V HN 0.728 nan 8.190 nan 0.000 0.436 107 K N 3.562 123.971 120.400 0.015 0.000 2.292 107 K HA 0.693 5.013 4.320 -0.000 0.000 0.257 107 K C -1.329 175.196 176.600 -0.124 0.000 0.940 107 K CA -0.594 55.663 56.287 -0.050 0.000 0.811 107 K CB 2.083 34.644 32.500 0.101 0.000 1.120 107 K HN 0.491 nan 8.250 nan 0.000 0.428 108 V N 6.347 126.114 119.914 -0.245 0.000 2.334 108 V HA 0.258 4.378 4.120 -0.000 0.000 0.267 108 V C 0.099 176.203 176.094 0.016 0.000 1.040 108 V CA -0.712 61.518 62.300 -0.117 0.000 0.866 108 V CB 0.537 32.286 31.823 -0.124 0.000 1.019 108 V HN 0.706 nan 8.190 nan 0.000 0.468 109 L N 3.510 124.748 121.223 0.025 0.000 2.399 109 L HA 0.585 4.925 4.340 -0.000 0.000 0.266 109 L C 1.197 178.105 176.870 0.063 0.000 1.114 109 L CA -0.163 54.705 54.840 0.047 0.000 0.804 109 L CB 0.939 43.014 42.059 0.026 0.000 1.146 109 L HN 0.707 nan 8.230 nan 0.000 0.451 110 G N 1.310 110.150 108.800 0.066 0.000 4.464 110 G HA2 0.520 4.480 3.960 -0.000 0.000 0.297 110 G HA3 0.520 4.480 3.960 -0.000 0.000 0.297 110 G C -0.074 174.851 174.900 0.043 0.000 1.342 110 G CA -0.116 45.022 45.100 0.062 0.000 1.335 110 G HN 0.653 nan 8.290 nan 0.000 0.609 111 A N 0.277 123.118 122.820 0.034 0.000 2.306 111 A HA 0.949 5.268 4.320 -0.000 0.000 0.314 111 A C 0.928 178.527 177.584 0.025 0.000 1.164 111 A CA 0.362 52.415 52.037 0.025 0.000 0.822 111 A CB 0.679 19.690 19.000 0.018 0.000 1.130 111 A HN 2.021 nan 8.150 nan 0.000 0.496 112 G N 0.983 109.797 108.800 0.023 0.000 2.627 112 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.214 112 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.214 112 G C -0.503 174.413 174.900 0.028 0.000 1.331 112 G CA -0.072 45.042 45.100 0.023 0.000 0.891 112 G HN 1.003 nan 8.290 nan 0.000 0.539 113 Q N -1.583 118.235 119.800 0.031 0.000 2.194 113 Q HA 0.687 5.027 4.340 -0.000 0.000 0.245 113 Q C -0.035 175.996 176.000 0.052 0.000 0.993 113 Q CA -0.480 55.345 55.803 0.036 0.000 0.930 113 Q CB 2.296 31.054 28.738 0.032 0.000 1.238 113 Q HN 1.286 nan 8.270 nan 0.000 0.486 114 V N -0.847 119.103 119.914 0.059 0.000 2.465 114 V HA 0.371 4.491 4.120 -0.000 0.000 0.263 114 V C -0.153 175.998 176.094 0.096 0.000 0.981 114 V CA -0.721 61.632 62.300 0.088 0.000 0.838 114 V CB 0.612 32.480 31.823 0.074 0.000 1.068 114 V HN 0.682 nan 8.190 nan 0.000 0.458 115 R N 1.327 121.900 120.500 0.122 0.000 2.391 115 R HA 0.328 4.668 4.340 -0.000 0.000 0.225 115 R C 0.161 176.371 176.300 -0.151 0.000 1.079 115 R CA 0.267 56.374 56.100 0.011 0.000 1.147 115 R CB -0.151 30.140 30.300 -0.015 0.000 1.103 115 R HN 0.757 nan 8.270 nan 0.000 0.499 116 H N -0.127 118.976 119.070 0.055 0.000 2.959 116 H HA 0.151 4.707 4.556 -0.000 0.000 0.296 116 H C -0.660 174.720 175.328 0.088 0.000 1.421 116 H CA -0.976 55.129 56.048 0.095 0.000 1.206 116 H CB 1.553 31.395 29.762 0.135 0.000 1.891 116 H HN 0.129 nan 8.280 nan 0.000 0.573 117 E N 1.700 122.061 120.200 0.268 0.000 2.113 117 E HA 0.537 4.887 4.350 -0.000 0.000 0.273 117 E C -1.141 175.572 176.600 0.188 0.000 0.924 117 E CA -0.534 55.961 56.400 0.158 0.000 0.764 117 E CB 1.235 30.992 29.700 0.096 0.000 1.104 117 E HN 0.261 nan 8.360 nan 0.000 0.406 118 L N 2.889 124.191 121.223 0.131 0.000 2.386 118 L HA 0.433 4.773 4.340 -0.000 0.000 0.271 118 L C -0.581 176.333 176.870 0.072 0.000 0.993 118 L CA -0.962 53.951 54.840 0.121 0.000 0.819 118 L CB 2.507 44.631 42.059 0.108 0.000 1.294 118 L HN 0.604 nan 8.230 nan 0.000 0.414 119 T N 4.152 118.753 114.554 0.078 0.000 3.042 119 T HA 0.507 4.857 4.350 -0.000 0.000 0.356 119 T C -0.066 174.678 174.700 0.072 0.000 1.233 119 T CA -0.376 61.754 62.100 0.049 0.000 1.038 119 T CB 0.114 69.008 68.868 0.043 0.000 1.089 119 T HN 0.245 nan 8.240 nan 0.000 0.531 120 L N 3.206 124.476 121.223 0.079 0.000 2.357 120 L HA 0.638 4.978 4.340 -0.000 0.000 0.273 120 L C -0.023 176.990 176.870 0.238 0.000 1.080 120 L CA -0.993 53.950 54.840 0.172 0.000 0.803 120 L CB 1.194 43.424 42.059 0.286 0.000 1.174 120 L HN 0.435 nan 8.230 nan 0.000 0.443 121 I N 2.177 122.898 120.570 0.252 0.000 2.468 121 I HA 0.661 4.831 4.170 -0.000 0.000 0.285 121 I C -0.425 175.803 176.117 0.184 0.000 1.039 121 I CA -0.198 61.245 61.300 0.239 0.000 1.074 121 I CB 1.808 39.883 38.000 0.124 0.000 1.228 121 I HN 0.754 nan 8.210 nan 0.000 0.436 122 A N 4.439 127.363 122.820 0.173 0.000 2.610 122 A HA 0.427 4.747 4.320 -0.000 0.000 0.291 122 A C -0.143 177.348 177.584 -0.155 0.000 1.086 122 A CA -0.601 51.352 52.037 -0.140 0.000 0.677 122 A CB 1.333 20.038 19.000 -0.492 0.000 1.278 122 A HN 0.633 nan 8.150 nan 0.000 0.414 123 D N 0.165 120.478 120.400 -0.145 0.000 2.219 123 D HA 0.009 4.649 4.640 -0.000 0.000 0.205 123 D C -0.269 175.924 176.300 -0.179 0.000 0.970 123 D CA 1.813 55.750 54.000 -0.105 0.000 0.851 123 D CB 0.332 41.108 40.800 -0.039 0.000 0.943 123 D HN 0.533 nan 8.370 nan 0.000 0.488 124 D N -1.656 118.559 120.400 -0.309 0.000 2.736 124 D HA 0.337 4.977 4.640 -0.000 0.000 0.223 124 D C -1.644 174.393 176.300 -0.438 0.000 1.231 124 D CA -0.578 53.278 54.000 -0.239 0.000 0.818 124 D CB 1.257 41.956 40.800 -0.168 0.000 1.587 124 D HN -0.267 nan 8.370 nan 0.000 0.463 125 F N 0.625 120.580 119.950 0.008 0.000 2.588 125 F HA 0.422 4.949 4.527 -0.000 0.000 0.310 125 F C 0.714 176.524 175.800 0.016 0.000 1.082 125 F CA -0.801 57.209 58.000 0.017 0.000 0.929 125 F CB 2.111 41.118 39.000 0.011 0.000 1.254 125 F HN 0.194 nan 8.300 nan 0.000 0.455 126 S N 0.324 116.153 115.700 0.214 0.000 2.632 126 S HA 0.211 4.680 4.470 -0.000 0.000 0.271 126 S C 0.894 175.564 174.600 0.118 0.000 1.260 126 S CA -0.544 57.732 58.200 0.127 0.000 1.010 126 S CB 1.535 64.790 63.200 0.091 0.000 0.965 126 S HN 0.865 nan 8.310 nan 0.000 0.534 127 E N 1.729 121.974 120.200 0.075 0.000 2.110 127 E HA -0.127 4.222 4.350 -0.000 0.000 0.193 127 E C 1.922 178.549 176.600 0.044 0.000 0.988 127 E CA 1.309 57.739 56.400 0.051 0.000 0.804 127 E CB -0.871 28.850 29.700 0.035 0.000 0.745 127 E HN 0.924 nan 8.360 nan 0.000 0.458 128 G N 0.592 109.421 108.800 0.049 0.000 2.408 128 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 128 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 128 G C 1.640 176.571 174.900 0.052 0.000 1.150 128 G CA 0.786 45.911 45.100 0.043 0.000 0.776 128 G HN 0.385 nan 8.290 nan 0.000 0.542 129 A N 0.568 123.438 122.820 0.083 0.000 1.972 129 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 129 A C 2.405 180.031 177.584 0.070 0.000 1.169 129 A CA 1.575 53.679 52.037 0.113 0.000 0.635 129 A CB -0.315 18.810 19.000 0.209 0.000 0.810 129 A HN 0.360 nan 8.150 nan 0.000 0.446 130 R N -0.488 120.031 120.500 0.032 0.000 2.056 130 R HA -0.088 4.252 4.340 -0.000 0.000 0.227 130 R C 2.218 178.497 176.300 -0.034 0.000 1.149 130 R CA 1.553 57.620 56.100 -0.055 0.000 0.937 130 R CB -0.409 29.854 30.300 -0.062 0.000 0.835 130 R HN 0.659 nan 8.270 nan 0.000 0.430 131 E N 0.728 120.922 120.200 -0.010 0.000 2.086 131 E HA -0.266 4.084 4.350 -0.000 0.000 0.200 131 E C 1.983 178.583 176.600 0.000 0.000 1.012 131 E CA 1.595 57.991 56.400 -0.005 0.000 0.812 131 E CB -0.062 29.641 29.700 0.004 0.000 0.743 131 E HN 0.270 nan 8.360 nan 0.000 0.453 132 K N 0.385 120.792 120.400 0.012 0.000 2.032 132 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 132 K C 2.268 178.880 176.600 0.019 0.000 1.048 132 K CA 1.469 57.768 56.287 0.020 0.000 0.927 132 K CB -0.210 32.309 32.500 0.032 0.000 0.712 132 K HN 0.012 nan 8.250 nan 0.000 0.441 133 V N 1.705 121.627 119.914 0.013 0.000 2.307 133 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 133 V C 2.021 178.114 176.094 -0.001 0.000 1.045 133 V CA 1.756 64.063 62.300 0.012 0.000 1.024 133 V CB -0.425 31.395 31.823 -0.005 0.000 0.651 133 V HN 0.332 nan 8.190 nan 0.000 0.449 134 E N 0.486 120.673 120.200 -0.022 0.000 2.077 134 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 134 E C 2.191 178.786 176.600 -0.009 0.000 0.989 134 E CA 1.199 57.585 56.400 -0.023 0.000 0.800 134 E CB -0.478 29.199 29.700 -0.037 0.000 0.746 134 E HN 0.624 nan 8.360 nan 0.000 0.452 135 G N 0.254 109.052 108.800 -0.004 0.000 2.708 135 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.210 135 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.210 135 G C 0.934 175.837 174.900 0.006 0.000 1.141 135 G CA 0.532 45.632 45.100 0.000 0.000 0.788 135 G HN 0.256 nan 8.290 nan 0.000 0.531 136 A N -0.422 122.405 122.820 0.012 0.000 2.637 136 A HA 0.571 4.891 4.320 -0.000 0.000 0.293 136 A C 1.490 179.089 177.584 0.025 0.000 1.216 136 A CA 0.655 52.705 52.037 0.021 0.000 0.956 136 A CB -0.305 18.717 19.000 0.037 0.000 1.174 136 A HN 1.386 nan 8.150 nan 0.000 0.525 137 G N -0.912 107.897 108.800 0.014 0.000 2.246 137 G HA2 0.092 4.052 3.960 -0.000 0.000 0.273 137 G HA3 0.092 4.052 3.960 -0.000 0.000 0.273 137 G C 0.544 175.455 174.900 0.019 0.000 1.055 137 G CA 0.512 45.620 45.100 0.012 0.000 0.851 137 G HN 1.519 nan 8.290 nan 0.000 0.500 138 G N -1.307 107.501 108.800 0.013 0.000 3.042 138 G HA2 0.998 4.958 3.960 -0.000 0.000 0.278 138 G HA3 0.998 4.958 3.960 -0.000 0.000 0.278 138 G C -0.222 174.668 174.900 -0.016 0.000 1.371 138 G CA 0.405 45.513 45.100 0.013 0.000 1.009 138 G HN 1.660 nan 8.290 nan 0.000 0.523 139 S N -1.996 113.687 115.700 -0.028 0.000 2.595 139 S HA 0.769 5.239 4.470 -0.000 0.000 0.281 139 S C -1.405 173.125 174.600 -0.117 0.000 1.117 139 S CA -0.732 57.429 58.200 -0.065 0.000 0.873 139 S CB 1.990 65.163 63.200 -0.044 0.000 1.108 139 S HN 0.780 nan 8.310 nan 0.000 0.477 140 V N 1.261 121.054 119.914 -0.202 0.000 2.540 140 V HA 0.564 4.684 4.120 -0.000 0.000 0.302 140 V C -0.716 175.210 176.094 -0.281 0.000 1.035 140 V CA -0.460 61.601 62.300 -0.399 0.000 0.873 140 V CB 1.652 33.035 31.823 -0.733 0.000 0.992 140 V HN 0.992 nan 8.190 nan 0.000 0.428 141 E N 3.373 123.477 120.200 -0.160 0.000 2.218 141 E HA 0.430 4.780 4.350 -0.000 0.000 0.263 141 E C -1.354 175.355 176.600 0.181 0.000 0.879 141 E CA -0.887 55.516 56.400 0.006 0.000 0.762 141 E CB 2.479 32.201 29.700 0.037 0.000 1.166 141 E HN 0.395 nan 8.360 nan 0.000 0.415 142 L N 2.897 124.212 121.223 0.152 0.000 2.349 142 L HA 0.216 4.556 4.340 -0.000 0.000 0.275 142 L C 0.129 177.070 176.870 0.118 0.000 1.115 142 L CA 0.436 55.399 54.840 0.205 0.000 0.820 142 L CB 1.110 43.248 42.059 0.133 0.000 1.135 142 L HN 0.505 nan 8.230 nan 0.000 0.445 143 T N 2.503 117.116 114.554 0.098 0.000 2.726 143 T HA 0.067 4.417 4.350 -0.000 0.000 0.294 143 T C 0.704 175.423 174.700 0.031 0.000 1.013 143 T CA -0.190 61.943 62.100 0.054 0.000 0.996 143 T CB 0.349 69.238 68.868 0.035 0.000 1.016 143 T HN 0.612 nan 8.240 nan 0.000 0.529 144 D N -0.156 120.258 120.400 0.022 0.000 2.219 144 D HA -0.015 4.625 4.640 -0.000 0.000 0.205 144 D C 1.955 178.257 176.300 0.004 0.000 0.970 144 D CA 0.372 54.380 54.000 0.013 0.000 0.851 144 D CB -0.117 40.690 40.800 0.013 0.000 0.943 144 D HN 0.319 nan 8.370 nan 0.000 0.488 145 L N 0.411 121.636 121.223 0.003 0.000 2.056 145 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 145 L C 2.161 179.010 176.870 -0.036 0.000 1.078 145 L CA 1.305 56.140 54.840 -0.009 0.000 0.749 145 L CB -0.419 41.641 42.059 0.002 0.000 0.901 145 L HN 0.134 nan 8.230 nan 0.000 0.433 146 G N -0.775 108.005 108.800 -0.034 0.000 2.653 146 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.212 146 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.212 146 G C 0.760 175.639 174.900 -0.034 0.000 1.138 146 G CA 0.062 45.132 45.100 -0.051 0.000 0.782 146 G HN 0.507 nan 8.290 nan 0.000 0.535 147 E N 0.527 120.714 120.200 -0.021 0.000 2.705 147 E HA 0.101 4.451 4.350 -0.000 0.000 0.272 147 E C 0.123 176.709 176.600 -0.024 0.000 1.528 147 E CA 0.047 56.438 56.400 -0.014 0.000 1.750 147 E CB -0.004 29.694 29.700 -0.005 0.000 1.439 147 E HN 0.526 nan 8.360 nan 0.000 0.449 148 E N 0.870 121.045 120.200 -0.042 0.000 3.428 148 E HA 0.139 4.489 4.350 -0.000 0.000 0.191 148 E C -0.247 176.324 176.600 -0.049 0.000 0.980 148 E CA -0.130 56.242 56.400 -0.046 0.000 1.305 148 E CB 0.732 30.394 29.700 -0.064 0.000 1.105 148 E HN 0.004 nan 8.360 nan 0.000 0.455 149 R N 1.989 122.469 120.500 -0.034 0.000 2.790 149 R HA 0.297 4.637 4.340 -0.000 0.000 0.274 149 R C -0.424 175.868 176.300 -0.013 0.000 1.334 149 R CA 0.096 56.180 56.100 -0.026 0.000 1.543 149 R CB 0.671 30.960 30.300 -0.019 0.000 1.154 149 R HN 0.212 nan 8.270 nan 0.000 0.601 150 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 55.800 55.803 -0.006 0.000 1.022 150 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481