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 3cpw_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 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 -0.009 0.000 1.109 1 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 1 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 2 S N 1.786 117.480 115.700 -0.009 0.000 2.693 2 S HA 0.535 5.005 4.470 -0.000 0.000 0.276 2 S C 1.390 175.980 174.600 -0.015 0.000 1.192 2 S CA -0.883 57.311 58.200 -0.009 0.000 0.994 2 S CB 1.854 65.052 63.200 -0.005 0.000 1.012 2 S HN 0.798 nan 8.310 nan 0.000 0.550 3 K N 1.065 121.456 120.400 -0.014 0.000 2.020 3 K HA -0.164 4.156 4.320 -0.000 0.000 0.212 3 K C 2.008 178.588 176.600 -0.034 0.000 1.050 3 K CA 1.603 57.877 56.287 -0.022 0.000 0.929 3 K CB -0.345 32.147 32.500 -0.013 0.000 0.714 3 K HN 0.643 nan 8.250 nan 0.000 0.443 4 K N 0.536 120.925 120.400 -0.017 0.000 2.044 4 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 4 K C 2.089 178.667 176.600 -0.035 0.000 1.049 4 K CA 1.823 58.101 56.287 -0.014 0.000 0.927 4 K CB -0.158 32.352 32.500 0.016 0.000 0.713 4 K HN -0.033 nan 8.250 nan 0.000 0.443 5 K N 1.242 121.628 120.400 -0.023 0.000 2.442 5 K HA -0.102 4.217 4.320 -0.000 0.000 0.198 5 K C 1.385 177.960 176.600 -0.042 0.000 1.044 5 K CA 1.237 57.510 56.287 -0.024 0.000 0.948 5 K CB 0.073 32.565 32.500 -0.014 0.000 0.762 5 K HN 0.064 nan 8.250 nan 0.000 0.472 6 R N -0.766 119.696 120.500 -0.062 0.000 2.362 6 R HA 0.115 4.455 4.340 -0.000 0.000 0.227 6 R C 1.225 177.452 176.300 -0.121 0.000 0.905 6 R CA 0.001 56.059 56.100 -0.071 0.000 1.067 6 R CB 0.374 30.641 30.300 -0.054 0.000 1.078 6 R HN 0.194 nan 8.270 nan 0.000 0.516 7 Q N 0.587 120.261 119.800 -0.210 0.000 2.297 7 Q HA -0.001 4.339 4.340 -0.000 0.000 0.204 7 Q C 0.382 176.181 176.000 -0.335 0.000 0.962 7 Q CA 0.675 56.224 55.803 -0.423 0.000 0.879 7 Q CB 0.064 28.237 28.738 -0.941 0.000 0.947 7 Q HN 0.068 nan 8.270 nan 0.000 0.462 8 R N 0.698 121.107 120.500 -0.151 0.000 2.483 8 R HA 0.106 4.446 4.340 -0.000 0.000 0.329 8 R C 0.920 177.206 176.300 -0.023 0.000 0.961 8 R CA 1.077 57.161 56.100 -0.026 0.000 1.041 8 R CB -0.241 30.061 30.300 0.004 0.000 0.930 8 R HN 0.507 nan 8.270 nan 0.000 0.413 9 G N 1.106 109.911 108.800 0.009 0.000 2.316 9 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.203 9 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.203 9 G C 0.840 175.743 174.900 0.006 0.000 0.999 9 G CA 0.282 45.386 45.100 0.005 0.000 0.649 9 G HN 0.574 nan 8.290 nan 0.000 0.489 10 S N 0.498 116.193 115.700 -0.008 0.000 2.481 10 S HA 0.144 4.614 4.470 -0.000 0.000 0.231 10 S C 1.649 176.287 174.600 0.062 0.000 0.996 10 S CA 1.567 59.769 58.200 0.003 0.000 0.942 10 S CB 0.182 63.349 63.200 -0.054 0.000 0.768 10 S HN 1.567 nan 8.310 nan 0.000 0.520 11 R N 0.110 120.678 120.500 0.112 0.000 1.196 11 R HA -0.278 4.062 4.340 -0.000 0.000 0.018 11 R C 1.365 177.767 176.300 0.170 0.000 0.961 11 R CA 2.607 58.774 56.100 0.112 0.000 1.985 11 R CB -2.651 27.676 30.300 0.045 0.000 0.134 11 R HN 0.659 nan 8.270 nan 0.000 0.731 12 T N -2.042 112.601 114.554 0.147 0.000 3.129 12 T HA 0.138 4.488 4.350 -0.000 0.000 0.251 12 T C 0.576 175.409 174.700 0.222 0.000 1.117 12 T CA 0.794 62.981 62.100 0.145 0.000 1.034 12 T CB -0.365 68.562 68.868 0.098 0.000 0.968 12 T HN 0.647 nan 8.240 nan 0.000 0.526 13 H N 1.087 120.169 119.070 0.019 0.000 2.731 13 H HA -0.220 4.336 4.556 -0.000 0.000 0.305 13 H C 1.508 176.848 175.328 0.021 0.000 1.132 13 H CA 0.461 56.519 56.048 0.018 0.000 1.148 13 H CB -1.657 28.116 29.762 0.019 0.000 1.379 13 H HN 0.811 nan 8.280 nan 0.000 0.398 14 G N -1.460 107.400 108.800 0.100 0.000 2.159 14 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.256 14 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.256 14 G C 1.123 176.069 174.900 0.076 0.000 0.977 14 G CA 0.425 45.566 45.100 0.068 0.000 0.652 14 G HN 0.806 nan 8.290 nan 0.000 0.531 15 G N -0.317 108.535 108.800 0.087 0.000 2.985 15 G HA2 0.535 4.495 3.960 -0.000 0.000 0.209 15 G HA3 0.535 4.495 3.960 -0.000 0.000 0.209 15 G C 1.573 176.506 174.900 0.056 0.000 1.165 15 G CA 1.558 46.704 45.100 0.077 0.000 0.776 15 G HN 2.073 nan 8.290 nan 0.000 0.541 16 G N -0.112 108.720 108.800 0.053 0.000 2.498 16 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.245 16 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.245 16 G C 0.432 175.358 174.900 0.044 0.000 1.204 16 G CA 0.235 45.361 45.100 0.043 0.000 0.933 16 G HN 1.252 nan 8.290 nan 0.000 0.574 17 S N 0.814 116.535 115.700 0.036 0.000 2.573 17 S HA 0.116 4.586 4.470 -0.000 0.000 0.297 17 S C 1.752 176.385 174.600 0.054 0.000 1.280 17 S CA 1.011 59.245 58.200 0.056 0.000 1.061 17 S CB 0.250 63.467 63.200 0.029 0.000 0.812 17 S HN 1.803 nan 8.310 nan 0.000 0.500 18 H N 4.222 123.275 119.070 -0.028 0.000 2.567 18 H HA 0.097 4.653 4.556 -0.000 0.000 0.276 18 H C 0.800 176.091 175.328 -0.060 0.000 1.016 18 H CA 1.133 57.158 56.048 -0.039 0.000 1.186 18 H CB -0.095 29.652 29.762 -0.025 0.000 1.351 18 H HN 0.703 nan 8.280 nan 0.000 0.605 19 K N 0.178 120.329 120.400 -0.416 0.000 2.404 19 K HA 0.045 4.365 4.320 -0.000 0.000 0.194 19 K C 0.972 177.397 176.600 -0.291 0.000 1.023 19 K CA -0.118 55.908 56.287 -0.434 0.000 1.094 19 K CB 0.463 32.795 32.500 -0.279 0.000 0.841 19 K HN 0.243 nan 8.250 nan 0.000 0.523 20 N N 1.472 120.001 118.700 -0.285 0.000 2.178 20 N HA -0.029 4.711 4.740 -0.000 0.000 0.189 20 N C 0.339 175.411 175.510 -0.730 0.000 1.048 20 N CA 0.766 53.537 53.050 -0.466 0.000 0.855 20 N CB -0.038 38.233 38.487 -0.361 0.000 1.028 20 N HN -0.002 nan 8.380 nan 0.000 0.441 21 R N 2.021 122.243 120.500 -0.463 0.000 2.606 21 R HA 0.118 4.458 4.340 -0.000 0.000 0.276 21 R C 0.662 176.874 176.300 -0.147 0.000 1.416 21 R CA 0.329 56.277 56.100 -0.254 0.000 1.064 21 R CB 0.291 30.552 30.300 -0.066 0.000 1.117 21 R HN 0.249 nan 8.270 nan 0.000 0.543 22 R N 0.122 120.546 120.500 -0.128 0.000 2.624 22 R HA 0.386 4.726 4.340 -0.000 0.000 0.104 22 R C 0.971 177.273 176.300 0.003 0.000 1.178 22 R CA -0.441 55.621 56.100 -0.064 0.000 0.986 22 R CB -0.078 30.170 30.300 -0.086 0.000 0.855 22 R HN 0.464 nan 8.270 nan 0.000 0.386 23 G N -0.536 108.271 108.800 0.013 0.000 2.574 23 G HA2 0.351 4.311 3.960 -0.000 0.000 0.248 23 G HA3 0.351 4.311 3.960 -0.000 0.000 0.248 23 G C 0.567 175.504 174.900 0.061 0.000 1.422 23 G CA 0.175 45.294 45.100 0.031 0.000 1.051 23 G HN 0.479 nan 8.290 nan 0.000 0.560 24 A N -0.938 121.910 122.820 0.046 0.000 2.186 24 A HA 0.105 4.425 4.320 -0.000 0.000 0.219 24 A C 2.381 180.001 177.584 0.060 0.000 1.159 24 A CA 2.044 54.112 52.037 0.050 0.000 0.680 24 A CB -0.823 18.199 19.000 0.037 0.000 0.787 24 A HN 0.946 nan 8.150 nan 0.000 0.467 25 G N -1.439 107.397 108.800 0.060 0.000 2.422 25 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 25 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 25 G C 1.426 176.389 174.900 0.104 0.000 1.140 25 G CA 1.158 46.292 45.100 0.056 0.000 0.775 25 G HN 0.714 nan 8.290 nan 0.000 0.545 26 H N 0.686 119.757 119.070 0.001 0.000 2.546 26 H HA 0.160 4.716 4.556 -0.000 0.000 0.277 26 H C 2.261 177.601 175.328 0.020 0.000 1.004 26 H CA 0.730 56.781 56.048 0.005 0.000 1.231 26 H CB 0.121 29.881 29.762 -0.003 0.000 1.382 26 H HN 0.309 nan 8.280 nan 0.000 0.580 27 R N -1.241 119.264 120.500 0.008 0.000 2.397 27 R HA 0.230 4.569 4.340 -0.000 0.000 0.241 27 R C 0.744 177.066 176.300 0.036 0.000 0.914 27 R CA 0.438 56.516 56.100 -0.037 0.000 1.071 27 R CB 0.773 31.069 30.300 -0.008 0.000 1.116 27 R HN 0.321 nan 8.270 nan 0.000 0.524 28 G N 1.287 110.131 108.800 0.072 0.000 2.198 28 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.257 28 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.257 28 G C 0.365 175.381 174.900 0.192 0.000 1.042 28 G CA 0.112 45.303 45.100 0.150 0.000 0.791 28 G HN 0.740 nan 8.290 nan 0.000 0.502 29 G N -1.797 107.064 108.800 0.102 0.000 2.619 29 G HA2 0.253 4.213 3.960 -0.000 0.000 0.686 29 G HA3 0.253 4.213 3.960 -0.000 0.000 0.686 29 G C -0.370 174.569 174.900 0.065 0.000 1.256 29 G CA 0.090 45.243 45.100 0.089 0.000 0.826 29 G HN 0.982 nan 8.290 nan 0.000 0.619 30 R N 0.719 121.249 120.500 0.049 0.000 2.442 30 R HA 0.544 4.884 4.340 -0.000 0.000 0.291 30 R C 1.609 177.930 176.300 0.035 0.000 1.069 30 R CA 2.170 58.292 56.100 0.036 0.000 1.022 30 R CB 0.629 30.947 30.300 0.029 0.000 0.976 30 R HN 2.472 nan 8.270 nan 0.000 0.443 31 G N 2.750 111.568 108.800 0.030 0.000 2.583 31 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.292 31 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.292 31 G C 0.025 174.949 174.900 0.041 0.000 1.203 31 G CA 0.349 45.468 45.100 0.031 0.000 0.987 31 G HN 0.669 nan 8.290 nan 0.000 0.554 32 D N 2.549 122.976 120.400 0.045 0.000 2.400 32 D HA 0.445 5.085 4.640 -0.000 0.000 0.243 32 D C 1.360 177.658 176.300 -0.005 0.000 1.184 32 D CA 0.873 54.911 54.000 0.063 0.000 0.853 32 D CB -0.505 40.345 40.800 0.084 0.000 0.944 32 D HN 0.831 nan 8.370 nan 0.000 0.501 33 A N -0.566 122.257 122.820 0.005 0.000 2.531 33 A HA 0.401 4.721 4.320 -0.000 0.000 0.236 33 A C 1.590 179.113 177.584 -0.102 0.000 1.062 33 A CA 0.686 52.724 52.037 0.001 0.000 0.760 33 A CB 0.172 19.213 19.000 0.068 0.000 0.995 33 A HN 0.377 nan 8.150 nan 0.000 0.501 34 G N 1.913 110.634 108.800 -0.131 0.000 2.162 34 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 34 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 34 G C 0.764 175.405 174.900 -0.432 0.000 0.976 34 G CA 0.930 45.785 45.100 -0.409 0.000 0.655 34 G HN 1.556 nan 8.290 nan 0.000 0.533 35 R N 0.903 121.160 120.500 -0.404 0.000 2.397 35 R HA 0.107 4.447 4.340 -0.000 0.000 0.213 35 R C 1.385 177.461 176.300 -0.373 0.000 1.102 35 R CA 1.923 57.605 56.100 -0.696 0.000 1.040 35 R CB -0.269 29.547 30.300 -0.806 0.000 0.844 35 R HN 0.493 nan 8.270 nan 0.000 0.478 36 D N -2.058 118.228 120.400 -0.191 0.000 2.525 36 D HA 0.129 4.769 4.640 -0.000 0.000 0.231 36 D C 0.415 176.690 176.300 -0.040 0.000 1.216 36 D CA -0.265 53.686 54.000 -0.083 0.000 0.813 36 D CB 0.342 41.096 40.800 -0.076 0.000 1.108 36 D HN -0.020 nan 8.370 nan 0.000 0.524 37 K N 0.485 120.868 120.400 -0.029 0.000 4.563 37 K HA 0.131 4.451 4.320 -0.000 0.000 0.275 37 K C 1.847 178.536 176.600 0.148 0.000 1.045 37 K CA 0.051 56.380 56.287 0.070 0.000 1.901 37 K CB -0.709 31.887 32.500 0.160 0.000 3.095 37 K HN 0.061 nan 8.250 nan 0.000 0.770 38 H N 1.477 120.594 119.070 0.079 0.000 2.489 38 H HA 0.067 4.623 4.556 -0.000 0.000 0.293 38 H C -0.076 175.301 175.328 0.081 0.000 1.066 38 H CA 1.027 57.132 56.048 0.096 0.000 1.305 38 H CB 0.118 29.918 29.762 0.063 0.000 1.386 38 H HN 0.352 nan 8.280 nan 0.000 0.551 39 E N 0.721 120.732 120.200 -0.315 0.000 2.989 39 E HA 0.101 4.451 4.350 -0.000 0.000 0.207 39 E C 0.493 176.955 176.600 -0.231 0.000 0.989 39 E CA -0.458 55.816 56.400 -0.210 0.000 1.186 39 E CB -0.055 29.513 29.700 -0.219 0.000 1.141 39 E HN 0.449 nan 8.360 nan 0.000 0.454 40 F N 0.282 120.062 119.950 -0.283 0.000 2.216 40 F HA -0.072 4.455 4.527 -0.000 0.000 0.300 40 F C 1.066 176.820 175.800 -0.078 0.000 1.085 40 F CA 0.419 58.264 58.000 -0.259 0.000 1.326 40 F CB -0.690 38.142 39.000 -0.281 0.000 1.027 40 F HN 0.010 nan 8.300 nan 0.000 0.497 41 H N 2.859 121.332 119.070 -0.994 0.000 3.195 41 H HA -0.096 4.460 4.556 -0.000 0.000 0.302 41 H C 0.601 175.850 175.328 -0.132 0.000 0.950 41 H CA 1.000 56.668 56.048 -0.633 0.000 1.398 41 H CB -0.577 28.832 29.762 -0.588 0.000 1.377 41 H HN 0.563 nan 8.280 nan 0.000 0.572 42 N N 0.631 119.366 118.700 0.058 0.000 2.753 42 N HA -0.216 4.524 4.740 -0.000 0.000 0.251 42 N C -0.760 174.749 175.510 -0.002 0.000 1.097 42 N CA 0.384 53.450 53.050 0.028 0.000 0.786 42 N CB -0.990 37.478 38.487 -0.030 0.000 1.137 42 N HN 0.626 nan 8.380 nan 0.000 0.566 43 H N 0.706 119.782 119.070 0.012 0.000 2.479 43 H HA 0.316 4.872 4.556 -0.000 0.000 0.335 43 H C 0.086 175.431 175.328 0.028 0.000 1.142 43 H CA -0.342 55.714 56.048 0.013 0.000 1.234 43 H CB 0.854 30.624 29.762 0.013 0.000 1.503 43 H HN 0.070 nan 8.280 nan 0.000 0.510 44 E N 4.098 124.370 120.200 0.121 0.000 2.384 44 E HA 0.059 4.409 4.350 -0.000 0.000 0.266 44 E C -1.874 174.785 176.600 0.098 0.000 1.012 44 E CA -1.626 54.824 56.400 0.082 0.000 0.901 44 E CB 0.388 30.116 29.700 0.047 0.000 0.967 44 E HN 0.487 nan 8.360 nan 0.000 0.435 45 P HA -0.068 nan 4.420 nan 0.000 0.270 45 P C -0.239 177.084 177.300 0.039 0.000 1.221 45 P CA 0.226 63.359 63.100 0.056 0.000 0.788 45 P CB 0.647 32.370 31.700 0.039 0.000 0.904 46 L N 0.299 121.535 121.223 0.021 0.000 2.464 46 L HA 0.573 4.912 4.340 -0.000 0.000 0.264 46 L C 1.239 178.115 176.870 0.011 0.000 1.199 46 L CA 0.494 55.341 54.840 0.012 0.000 0.818 46 L CB -0.169 41.888 42.059 -0.004 0.000 1.102 46 L HN 0.840 nan 8.230 nan 0.000 0.473 47 G N 0.995 109.801 108.800 0.011 0.000 2.362 47 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.656 47 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.656 47 G C -1.541 173.369 174.900 0.017 0.000 1.376 47 G CA -0.952 44.156 45.100 0.012 0.000 0.971 47 G HN 0.467 nan 8.290 nan 0.000 0.636 48 K N -0.472 119.939 120.400 0.018 0.000 2.123 48 K HA 0.818 5.138 4.320 -0.000 0.000 0.248 48 K C -0.253 176.365 176.600 0.030 0.000 0.969 48 K CA -0.628 55.674 56.287 0.025 0.000 0.882 48 K CB 1.912 34.428 32.500 0.026 0.000 1.080 48 K HN 0.694 nan 8.250 nan 0.000 0.441 49 S N 0.297 116.020 115.700 0.038 0.000 2.562 49 S HA 0.554 5.024 4.470 -0.000 0.000 0.274 49 S C -0.352 174.288 174.600 0.066 0.000 1.160 49 S CA 0.241 58.468 58.200 0.045 0.000 0.933 49 S CB 0.893 64.112 63.200 0.032 0.000 1.100 49 S HN 0.987 nan 8.310 nan 0.000 0.468 50 G N 3.424 112.286 108.800 0.104 0.000 2.601 50 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.261 50 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.261 50 G C -0.466 174.601 174.900 0.278 0.000 1.289 50 G CA 0.665 45.877 45.100 0.187 0.000 0.920 50 G HN 2.004 nan 8.290 nan 0.000 0.571 51 F N -2.546 117.405 119.950 0.002 0.000 2.789 51 F HA 0.886 5.413 4.527 -0.000 0.000 0.319 51 F C -0.735 175.066 175.800 0.002 0.000 1.168 51 F CA -1.375 56.626 58.000 0.002 0.000 0.934 51 F CB 1.276 40.278 39.000 0.002 0.000 1.375 51 F HN 0.617 nan 8.300 nan 0.000 0.480 52 K N 1.207 121.502 120.400 -0.175 0.000 2.422 52 K HA 0.550 4.870 4.320 -0.000 0.000 0.251 52 K C -1.275 175.266 176.600 -0.099 0.000 0.933 52 K CA -1.043 55.076 56.287 -0.279 0.000 0.798 52 K CB 2.878 35.313 32.500 -0.107 0.000 1.238 52 K HN 0.597 nan 8.250 nan 0.000 0.428 53 R N 1.852 122.267 120.500 -0.142 0.000 2.500 53 R HA 0.309 4.649 4.340 -0.000 0.000 0.277 53 R C -2.277 174.031 176.300 0.013 0.000 1.026 53 R CA -1.971 54.142 56.100 0.023 0.000 1.058 53 R CB 0.387 30.696 30.300 0.015 0.000 1.078 53 R HN 0.389 nan 8.270 nan 0.000 0.509 54 P HA -0.087 nan 4.420 nan 0.000 0.261 54 P C -0.243 177.061 177.300 0.006 0.000 1.183 54 P CA 0.397 63.510 63.100 0.022 0.000 0.761 54 P CB 0.599 32.317 31.700 0.030 0.000 0.785 55 Q N 2.743 122.541 119.800 -0.004 0.000 2.290 55 Q HA -0.221 4.119 4.340 -0.000 0.000 0.211 55 Q C 1.421 177.417 176.000 -0.008 0.000 0.991 55 Q CA 1.856 57.652 55.803 -0.012 0.000 0.893 55 Q CB -0.336 28.394 28.738 -0.013 0.000 0.913 55 Q HN 0.635 nan 8.270 nan 0.000 0.428 56 K N -0.605 119.795 120.400 0.000 0.000 2.446 56 K HA 0.160 4.480 4.320 -0.000 0.000 0.203 56 K C 0.570 177.175 176.600 0.009 0.000 1.027 56 K CA 0.101 56.390 56.287 0.003 0.000 1.166 56 K CB 0.816 33.319 32.500 0.005 0.000 0.869 56 K HN -0.067 nan 8.250 nan 0.000 0.504 57 V N 0.847 120.768 119.914 0.011 0.000 3.253 57 V HA 0.106 4.226 4.120 -0.000 0.000 0.320 57 V C -0.163 175.940 176.094 0.016 0.000 1.442 57 V CA -0.250 62.062 62.300 0.019 0.000 1.097 57 V CB 0.180 32.020 31.823 0.029 0.000 1.008 57 V HN 0.314 nan 8.190 nan 0.000 0.463 58 Q N 0.642 120.443 119.800 0.003 0.000 2.235 58 Q HA 0.599 4.939 4.340 -0.000 0.000 0.256 58 Q C -0.707 175.286 176.000 -0.011 0.000 0.951 58 Q CA -0.294 55.505 55.803 -0.007 0.000 0.890 58 Q CB 2.269 30.992 28.738 -0.025 0.000 1.279 58 Q HN 0.448 nan 8.270 nan 0.000 0.444 59 E N 1.225 121.416 120.200 -0.015 0.000 2.210 59 E HA 0.207 4.557 4.350 -0.000 0.000 0.266 59 E C -1.315 175.221 176.600 -0.107 0.000 0.883 59 E CA -0.460 55.917 56.400 -0.039 0.000 0.761 59 E CB 2.068 31.784 29.700 0.027 0.000 1.156 59 E HN 0.382 nan 8.360 nan 0.000 0.412 60 E N 2.407 122.511 120.200 -0.160 0.000 2.092 60 E HA 0.449 4.799 4.350 -0.000 0.000 0.271 60 E C -1.321 175.070 176.600 -0.348 0.000 0.919 60 E CA -0.645 55.638 56.400 -0.194 0.000 0.760 60 E CB 0.960 30.581 29.700 -0.132 0.000 1.106 60 E HN 0.559 nan 8.360 nan 0.000 0.408 61 A N 3.429 125.984 122.820 -0.442 0.000 2.328 61 A HA 0.603 4.923 4.320 -0.000 0.000 0.284 61 A C -0.064 177.327 177.584 -0.322 0.000 1.160 61 A CA -0.207 51.430 52.037 -0.667 0.000 0.818 61 A CB 0.959 19.558 19.000 -0.670 0.000 1.087 61 A HN 0.679 nan 8.150 nan 0.000 0.504 62 A N 2.926 125.587 122.820 -0.265 0.000 2.302 62 A HA 0.589 4.909 4.320 -0.000 0.000 0.295 62 A C 0.718 178.247 177.584 -0.091 0.000 1.235 62 A CA 0.272 52.228 52.037 -0.135 0.000 0.876 62 A CB -0.435 18.506 19.000 -0.098 0.000 1.133 62 A HN 1.334 nan 8.150 nan 0.000 0.533 63 T N 0.218 114.730 114.554 -0.070 0.000 2.950 63 T HA 0.781 5.131 4.350 -0.000 0.000 0.288 63 T C -0.285 174.393 174.700 -0.037 0.000 1.035 63 T CA -0.723 61.350 62.100 -0.046 0.000 1.028 63 T CB 1.348 70.195 68.868 -0.034 0.000 1.109 63 T HN 0.915 nan 8.240 nan 0.000 0.514 64 I N 0.318 120.871 120.570 -0.029 0.000 2.753 64 I HA 0.312 4.482 4.170 -0.000 0.000 0.291 64 I C -1.769 174.344 176.117 -0.006 0.000 1.425 64 I CA -0.779 60.510 61.300 -0.020 0.000 1.039 64 I CB 2.134 40.121 38.000 -0.022 0.000 1.349 64 I HN 0.684 nan 8.210 nan 0.000 0.430 65 D N 5.928 126.328 120.400 0.001 0.000 2.210 65 D HA 0.198 4.838 4.640 -0.000 0.000 0.249 65 D C 1.388 177.701 176.300 0.021 0.000 1.062 65 D CA -0.167 53.841 54.000 0.013 0.000 0.891 65 D CB 2.414 43.220 40.800 0.010 0.000 1.186 65 D HN 0.468 nan 8.370 nan 0.000 0.432 66 V N 2.123 122.060 119.914 0.038 0.000 2.317 66 V HA -0.310 3.810 4.120 -0.000 0.000 0.251 66 V C 2.319 178.432 176.094 0.031 0.000 1.065 66 V CA 1.930 64.257 62.300 0.046 0.000 1.049 66 V CB -0.776 31.081 31.823 0.058 0.000 0.651 66 V HN 0.630 nan 8.190 nan 0.000 0.450 67 R N 0.756 121.270 120.500 0.022 0.000 2.103 67 R HA -0.276 4.063 4.340 -0.000 0.000 0.242 67 R C 2.438 178.744 176.300 0.009 0.000 1.142 67 R CA 2.339 58.448 56.100 0.015 0.000 0.960 67 R CB -0.468 29.838 30.300 0.009 0.000 0.858 67 R HN 0.796 nan 8.270 nan 0.000 0.439 68 E N 0.388 120.591 120.200 0.005 0.000 2.028 68 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 68 E C 2.117 178.711 176.600 -0.010 0.000 0.988 68 E CA 1.550 57.948 56.400 -0.004 0.000 0.799 68 E CB -0.114 29.582 29.700 -0.006 0.000 0.755 68 E HN 0.447 nan 8.360 nan 0.000 0.447 69 I N 1.169 121.736 120.570 -0.004 0.000 2.091 69 I HA -0.308 3.862 4.170 -0.000 0.000 0.239 69 I C 2.401 178.498 176.117 -0.033 0.000 1.061 69 I CA 1.888 63.179 61.300 -0.014 0.000 1.317 69 I CB -0.443 37.563 38.000 0.011 0.000 1.031 69 I HN 0.229 nan 8.210 nan 0.000 0.401 70 D N 0.810 121.213 120.400 0.004 0.000 2.104 70 D HA -0.224 4.416 4.640 -0.000 0.000 0.194 70 D C 2.044 178.360 176.300 0.027 0.000 0.994 70 D CA 1.403 55.428 54.000 0.041 0.000 0.830 70 D CB 0.014 40.866 40.800 0.087 0.000 0.959 70 D HN 0.312 nan 8.370 nan 0.000 0.452 71 E N -0.624 119.584 120.200 0.014 0.000 2.331 71 E HA -0.109 4.241 4.350 -0.000 0.000 0.199 71 E C 0.500 177.081 176.600 -0.032 0.000 1.008 71 E CA 0.570 56.974 56.400 0.008 0.000 0.843 71 E CB -0.020 29.681 29.700 0.002 0.000 0.761 71 E HN 0.410 nan 8.360 nan 0.000 0.507 72 N N 0.346 119.004 118.700 -0.070 0.000 2.351 72 N HA 0.022 4.761 4.740 -0.000 0.000 0.254 72 N C 1.398 176.802 175.510 -0.178 0.000 1.241 72 N CA 0.182 53.174 53.050 -0.096 0.000 0.883 72 N CB 1.213 39.662 38.487 -0.063 0.000 1.202 72 N HN 0.026 nan 8.380 nan 0.000 0.512 73 V N -0.326 119.400 119.914 -0.314 0.000 2.223 73 V HA -0.234 3.886 4.120 -0.000 0.000 0.244 73 V C 2.704 178.488 176.094 -0.516 0.000 1.045 73 V CA 2.372 64.318 62.300 -0.590 0.000 1.000 73 V CB -1.831 29.297 31.823 -1.159 0.000 0.635 73 V HN 0.298 nan 8.190 nan 0.000 0.445 74 T N 0.357 114.655 114.554 -0.428 0.000 2.699 74 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 74 T C 1.934 176.592 174.700 -0.070 0.000 1.036 74 T CA 2.230 64.237 62.100 -0.154 0.000 1.147 74 T CB -0.982 67.844 68.868 -0.070 0.000 0.862 74 T HN 0.503 nan 8.240 nan 0.000 0.446 75 L N 0.117 121.288 121.223 -0.086 0.000 2.191 75 L HA 0.172 4.512 4.340 -0.000 0.000 0.212 75 L C 1.728 178.575 176.870 -0.038 0.000 1.103 75 L CA 0.773 55.585 54.840 -0.046 0.000 0.769 75 L CB -0.785 41.247 42.059 -0.045 0.000 0.908 75 L HN 0.272 nan 8.230 nan 0.000 0.438 76 L N 0.889 122.075 121.223 -0.062 0.000 2.873 76 L HA 0.165 4.505 4.340 -0.000 0.000 0.236 76 L C 1.938 178.812 176.870 0.007 0.000 1.375 76 L CA -0.495 54.325 54.840 -0.034 0.000 1.239 76 L CB -0.051 41.975 42.059 -0.055 0.000 1.603 76 L HN 0.117 nan 8.230 nan 0.000 0.430 77 A N 0.844 123.676 122.820 0.020 0.000 1.978 77 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 77 A C 2.135 179.745 177.584 0.044 0.000 1.170 77 A CA 1.546 53.612 52.037 0.049 0.000 0.636 77 A CB -0.144 18.878 19.000 0.036 0.000 0.810 77 A HN 0.551 nan 8.150 nan 0.000 0.448 78 A N -0.460 122.376 122.820 0.027 0.000 2.281 78 A HA 0.296 4.616 4.320 -0.000 0.000 0.231 78 A C -0.255 177.347 177.584 0.029 0.000 1.317 78 A CA 0.187 52.238 52.037 0.024 0.000 0.959 78 A CB -0.291 18.717 19.000 0.014 0.000 0.900 78 A HN 0.365 nan 8.150 nan 0.000 0.497 79 D N 0.088 120.515 120.400 0.046 0.000 2.970 79 D HA 0.207 4.847 4.640 -0.000 0.000 0.230 79 D C -1.389 174.964 176.300 0.088 0.000 1.276 79 D CA -0.446 53.587 54.000 0.056 0.000 0.910 79 D CB 1.188 42.016 40.800 0.046 0.000 1.590 79 D HN 0.115 nan 8.370 nan 0.000 0.551 80 D N 0.394 120.835 120.400 0.069 0.000 3.184 80 D HA -0.054 4.586 4.640 -0.000 0.000 0.193 80 D C -0.418 175.935 176.300 0.088 0.000 1.050 80 D CA 1.148 55.186 54.000 0.063 0.000 0.735 80 D CB 0.570 41.400 40.800 0.051 0.000 1.142 80 D HN -0.071 nan 8.370 nan 0.000 0.515 81 V N 1.217 121.135 119.914 0.007 0.000 2.638 81 V HA 0.841 4.961 4.120 -0.000 0.000 0.306 81 V C 0.366 176.372 176.094 -0.146 0.000 1.052 81 V CA -0.375 61.848 62.300 -0.128 0.000 0.885 81 V CB 1.568 33.281 31.823 -0.182 0.000 0.999 81 V HN 0.775 nan 8.190 nan 0.000 0.424 82 A N 3.013 125.713 122.820 -0.200 0.000 3.613 82 A HA 0.833 5.153 4.320 -0.000 0.000 0.276 82 A C 0.001 177.496 177.584 -0.149 0.000 1.115 82 A CA -0.378 51.581 52.037 -0.130 0.000 0.652 82 A CB 0.515 19.477 19.000 -0.064 0.000 1.498 82 A HN 0.823 nan 8.150 nan 0.000 0.710 90 R N 1.772 122.392 120.500 0.200 0.000 2.435 90 R HA 0.774 5.113 4.340 -0.000 0.000 0.308 90 R C -2.323 174.045 176.300 0.114 0.000 0.975 90 R CA -0.479 55.695 56.100 0.123 0.000 0.867 90 R CB 1.858 32.201 30.300 0.072 0.000 1.171 90 R HN 0.644 nan 8.270 nan 0.000 0.470 91 V N 4.015 123.990 119.914 0.102 0.000 2.588 91 V HA 0.295 4.415 4.120 -0.000 0.000 0.304 91 V C -1.069 175.068 176.094 0.072 0.000 1.042 91 V CA -0.754 61.592 62.300 0.076 0.000 0.877 91 V CB 1.969 33.825 31.823 0.055 0.000 0.996 91 V HN 0.760 nan 8.190 nan 0.000 0.425 92 D N 5.143 125.577 120.400 0.056 0.000 2.441 92 D HA 0.168 4.808 4.640 -0.000 0.000 0.221 92 D C 1.219 177.540 176.300 0.035 0.000 1.156 92 D CA 0.037 54.068 54.000 0.051 0.000 0.896 92 D CB 1.645 42.470 40.800 0.040 0.000 1.028 92 D HN 0.395 nan 8.370 nan 0.000 0.509 93 V N 5.424 125.359 119.914 0.035 0.000 2.311 93 V HA -0.346 3.774 4.120 -0.000 0.000 0.256 93 V C 2.492 178.585 176.094 -0.002 0.000 1.077 93 V CA 1.897 64.202 62.300 0.009 0.000 1.067 93 V CB -0.546 31.265 31.823 -0.021 0.000 0.659 93 V HN 0.596 nan 8.190 nan 0.000 0.451 94 R N 0.127 120.627 120.500 0.001 0.000 2.170 94 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 94 R C 1.643 177.944 176.300 0.001 0.000 1.145 94 R CA 1.666 57.766 56.100 0.000 0.000 0.984 94 R CB -0.380 29.925 30.300 0.008 0.000 0.869 94 R HN 0.626 nan 8.270 nan 0.000 0.455 95 D N -0.486 119.918 120.400 0.006 0.000 2.339 95 D HA 0.014 4.654 4.640 -0.000 0.000 0.217 95 D C 1.267 177.567 176.300 0.001 0.000 1.050 95 D CA 0.437 54.440 54.000 0.005 0.000 0.856 95 D CB 0.695 41.502 40.800 0.011 0.000 0.922 95 D HN 0.083 nan 8.370 nan 0.000 0.518 96 V N 0.095 120.008 119.914 -0.002 0.000 2.743 96 V HA 0.000 4.120 4.120 -0.000 0.000 0.237 96 V C 1.132 177.219 176.094 -0.012 0.000 1.113 96 V CA 0.223 62.518 62.300 -0.007 0.000 1.141 96 V CB 0.274 32.093 31.823 -0.007 0.000 0.873 96 V HN -0.102 nan 8.190 nan 0.000 0.486 97 V N 2.282 122.187 119.914 -0.015 0.000 2.599 97 V HA 0.030 4.150 4.120 -0.000 0.000 0.300 97 V C 0.445 176.527 176.094 -0.021 0.000 1.034 97 V CA 0.096 62.383 62.300 -0.021 0.000 1.115 97 V CB -0.150 31.656 31.823 -0.028 0.000 0.934 97 V HN 0.495 nan 8.190 nan 0.000 0.485 98 E N 3.043 123.230 120.200 -0.022 0.000 2.345 98 E HA 0.294 4.644 4.350 -0.000 0.000 0.259 98 E C 0.497 177.080 176.600 -0.027 0.000 1.117 98 E CA -0.263 56.124 56.400 -0.022 0.000 0.913 98 E CB 0.338 30.026 29.700 -0.020 0.000 1.057 98 E HN 0.773 nan 8.360 nan 0.000 0.432 99 E N -1.097 119.087 120.200 -0.027 0.000 3.370 99 E HA -0.297 4.053 4.350 -0.000 0.000 0.291 99 E C 0.275 176.852 176.600 -0.039 0.000 0.916 99 E CA 0.501 56.880 56.400 -0.034 0.000 0.981 99 E CB -1.476 28.200 29.700 -0.040 0.000 1.498 99 E HN 0.517 nan 8.360 nan 0.000 0.452 100 A N 0.145 122.946 122.820 -0.031 0.000 2.261 100 A HA -0.049 4.271 4.320 -0.000 0.000 0.208 100 A C 1.307 178.877 177.584 -0.023 0.000 1.223 100 A CA 0.779 52.798 52.037 -0.030 0.000 0.833 100 A CB 0.148 19.135 19.000 -0.020 0.000 0.830 100 A HN 0.280 nan 8.150 nan 0.000 0.483 101 D N -0.011 120.374 120.400 -0.024 0.000 2.995 101 D HA -0.070 4.570 4.640 -0.000 0.000 0.289 101 D C 0.489 176.774 176.300 -0.024 0.000 1.116 101 D CA 0.763 54.752 54.000 -0.018 0.000 0.994 101 D CB -0.413 40.378 40.800 -0.014 0.000 1.209 101 D HN 0.600 nan 8.370 nan 0.000 0.458 102 D N 1.488 121.870 120.400 -0.030 0.000 2.332 102 D HA 0.116 4.756 4.640 -0.000 0.000 0.244 102 D C 0.205 176.474 176.300 -0.051 0.000 1.136 102 D CA 0.000 53.980 54.000 -0.034 0.000 0.884 102 D CB 0.080 40.860 40.800 -0.032 0.000 0.906 102 D HN -0.032 nan 8.370 nan 0.000 0.520 103 A N 0.297 123.081 122.820 -0.060 0.000 2.324 103 A HA 0.197 4.517 4.320 -0.000 0.000 0.330 103 A C 0.768 178.296 177.584 -0.094 0.000 1.165 103 A CA -0.689 51.288 52.037 -0.101 0.000 0.813 103 A CB 1.479 20.410 19.000 -0.115 0.000 1.197 103 A HN -0.077 nan 8.150 nan 0.000 0.484 104 D N -0.201 120.109 120.400 -0.150 0.000 2.264 104 D HA 0.008 4.648 4.640 -0.000 0.000 0.208 104 D C -0.423 175.904 176.300 0.045 0.000 0.966 104 D CA 1.877 55.834 54.000 -0.072 0.000 0.864 104 D CB 0.075 40.824 40.800 -0.085 0.000 0.933 104 D HN 0.605 nan 8.370 nan 0.000 0.499 105 Y N -3.685 116.597 120.300 -0.030 0.000 2.841 105 Y HA 0.344 4.893 4.550 -0.000 0.000 0.373 105 Y C -1.757 174.110 175.900 -0.055 0.000 1.170 105 Y CA -1.418 56.659 58.100 -0.039 0.000 1.196 105 Y CB 0.476 38.914 38.460 -0.037 0.000 1.433 105 Y HN -0.345 nan 8.280 nan 0.000 0.479 106 V N 2.824 122.871 119.914 0.222 0.000 2.427 106 V HA 0.573 4.693 4.120 -0.000 0.000 0.286 106 V C -0.317 175.826 176.094 0.082 0.000 1.034 106 V CA -0.726 61.624 62.300 0.083 0.000 0.893 106 V CB 1.324 33.147 31.823 -0.001 0.000 0.982 106 V HN 0.766 nan 8.190 nan 0.000 0.452 107 K N 3.462 123.877 120.400 0.025 0.000 2.378 107 K HA 0.716 5.036 4.320 -0.000 0.000 0.252 107 K C -1.675 174.846 176.600 -0.132 0.000 0.931 107 K CA -0.601 55.650 56.287 -0.060 0.000 0.794 107 K CB 2.345 34.903 32.500 0.097 0.000 1.181 107 K HN 0.447 nan 8.250 nan 0.000 0.425 108 V N 5.829 125.588 119.914 -0.258 0.000 2.370 108 V HA 0.334 4.454 4.120 -0.000 0.000 0.279 108 V C -0.097 175.993 176.094 -0.006 0.000 1.029 108 V CA -0.706 61.516 62.300 -0.131 0.000 0.870 108 V CB 1.020 32.758 31.823 -0.142 0.000 0.984 108 V HN 0.680 nan 8.190 nan 0.000 0.451 109 L N 3.662 124.896 121.223 0.019 0.000 2.344 109 L HA 0.649 4.989 4.340 -0.000 0.000 0.272 109 L C 1.082 177.985 176.870 0.055 0.000 1.035 109 L CA -0.486 54.378 54.840 0.040 0.000 0.807 109 L CB 1.347 43.419 42.059 0.022 0.000 1.237 109 L HN 0.713 nan 8.230 nan 0.000 0.442 110 G N 1.225 110.060 108.800 0.057 0.000 4.126 110 G HA2 0.510 4.470 3.960 -0.000 0.000 0.282 110 G HA3 0.510 4.470 3.960 -0.000 0.000 0.282 110 G C -0.142 174.779 174.900 0.034 0.000 1.221 110 G CA -0.112 45.020 45.100 0.053 0.000 1.527 110 G HN 0.618 nan 8.290 nan 0.000 0.612 111 A N 0.651 123.488 122.820 0.027 0.000 2.260 111 A HA 0.942 5.262 4.320 -0.000 0.000 0.314 111 A C 0.816 178.409 177.584 0.016 0.000 1.257 111 A CA 0.270 52.318 52.037 0.018 0.000 0.871 111 A CB 0.693 19.700 19.000 0.013 0.000 1.166 111 A HN 1.954 nan 8.150 nan 0.000 0.522 112 G N 1.624 110.432 108.800 0.012 0.000 2.428 112 G HA2 0.048 4.008 3.960 -0.000 0.000 0.202 112 G HA3 0.048 4.008 3.960 -0.000 0.000 0.202 112 G C -0.720 174.184 174.900 0.008 0.000 1.247 112 G CA -0.368 44.737 45.100 0.008 0.000 1.020 112 G HN 0.964 nan 8.290 nan 0.000 0.529 113 Q N -1.451 118.350 119.800 0.003 0.000 2.359 113 Q HA 0.696 5.036 4.340 -0.000 0.000 0.275 113 Q C -0.809 175.190 176.000 -0.002 0.000 1.082 113 Q CA -1.004 54.796 55.803 -0.004 0.000 0.849 113 Q CB 2.920 31.648 28.738 -0.018 0.000 1.377 113 Q HN 0.679 nan 8.270 nan 0.000 0.452 114 V N 1.725 121.633 119.914 -0.010 0.000 2.380 114 V HA 0.348 4.468 4.120 -0.000 0.000 0.286 114 V C -0.157 175.899 176.094 -0.062 0.000 1.015 114 V CA -0.620 61.678 62.300 -0.003 0.000 0.834 114 V CB 1.117 32.957 31.823 0.028 0.000 1.009 114 V HN 0.701 nan 8.190 nan 0.000 0.428 115 R N 2.724 123.117 120.500 -0.180 0.000 2.515 115 R HA 0.397 4.737 4.340 -0.000 0.000 0.294 115 R C -0.098 175.846 176.300 -0.592 0.000 1.021 115 R CA -0.128 55.758 56.100 -0.357 0.000 1.081 115 R CB 0.149 30.198 30.300 -0.417 0.000 1.263 115 R HN 0.710 nan 8.270 nan 0.000 0.557 116 H N 0.187 119.284 119.070 0.045 0.000 2.966 116 H HA 0.173 4.728 4.556 -0.000 0.000 0.330 116 H C -0.722 174.664 175.328 0.096 0.000 1.292 116 H CA -1.027 55.077 56.048 0.093 0.000 1.127 116 H CB 1.281 31.110 29.762 0.112 0.000 1.863 116 H HN 0.128 nan 8.280 nan 0.000 0.543 117 E N 1.965 122.331 120.200 0.276 0.000 2.115 117 E HA 0.508 4.858 4.350 -0.000 0.000 0.282 117 E C -0.629 176.095 176.600 0.208 0.000 0.987 117 E CA -0.423 56.079 56.400 0.172 0.000 0.797 117 E CB 1.141 30.911 29.700 0.116 0.000 1.086 117 E HN 0.215 nan 8.360 nan 0.000 0.397 118 L N 2.584 123.898 121.223 0.152 0.000 2.365 118 L HA 0.437 4.777 4.340 -0.000 0.000 0.273 118 L C -0.339 176.588 176.870 0.095 0.000 1.000 118 L CA -0.932 53.996 54.840 0.147 0.000 0.819 118 L CB 2.318 44.456 42.059 0.130 0.000 1.284 118 L HN 0.509 nan 8.230 nan 0.000 0.418 119 T N 4.137 118.750 114.554 0.098 0.000 2.874 119 T HA 0.527 4.877 4.350 -0.000 0.000 0.321 119 T C -0.192 174.563 174.700 0.093 0.000 1.075 119 T CA -0.334 61.806 62.100 0.067 0.000 0.966 119 T CB 0.251 69.153 68.868 0.056 0.000 1.001 119 T HN 0.249 nan 8.240 nan 0.000 0.476 120 L N 4.206 125.492 121.223 0.105 0.000 2.295 120 L HA 0.614 4.954 4.340 -0.000 0.000 0.285 120 L C -0.177 176.871 176.870 0.295 0.000 1.035 120 L CA -0.881 54.083 54.840 0.207 0.000 0.806 120 L CB 1.418 43.673 42.059 0.327 0.000 1.214 120 L HN 0.485 nan 8.230 nan 0.000 0.426 121 I N 3.169 123.891 120.570 0.254 0.000 2.382 121 I HA 0.659 4.829 4.170 -0.000 0.000 0.285 121 I C -0.139 176.076 176.117 0.164 0.000 1.007 121 I CA -0.158 61.286 61.300 0.239 0.000 1.142 121 I CB 1.627 39.703 38.000 0.125 0.000 1.289 121 I HN 0.710 nan 8.210 nan 0.000 0.453 122 A N 4.412 127.315 122.820 0.139 0.000 2.587 122 A HA 0.429 4.749 4.320 -0.000 0.000 0.293 122 A C -0.005 177.487 177.584 -0.154 0.000 1.087 122 A CA -0.624 51.306 52.037 -0.178 0.000 0.692 122 A CB 1.300 19.932 19.000 -0.614 0.000 1.291 122 A HN 0.642 nan 8.150 nan 0.000 0.407 123 D N 0.035 120.353 120.400 -0.137 0.000 2.310 123 D HA 0.045 4.685 4.640 -0.000 0.000 0.212 123 D C -0.218 175.972 176.300 -0.184 0.000 0.965 123 D CA 2.064 56.000 54.000 -0.107 0.000 0.879 123 D CB 0.270 41.037 40.800 -0.055 0.000 0.921 123 D HN 0.635 nan 8.370 nan 0.000 0.510 124 D N -1.805 118.409 120.400 -0.311 0.000 2.722 124 D HA 0.245 4.885 4.640 -0.000 0.000 0.231 124 D C -1.764 174.263 176.300 -0.456 0.000 1.218 124 D CA -0.567 53.292 54.000 -0.235 0.000 0.753 124 D CB 0.692 41.369 40.800 -0.204 0.000 1.471 124 D HN -0.295 nan 8.370 nan 0.000 0.455 125 F N 0.696 120.647 119.950 0.001 0.000 2.620 125 F HA 0.658 5.185 4.527 -0.000 0.000 0.320 125 F C 0.592 176.400 175.800 0.013 0.000 1.069 125 F CA -0.756 57.253 58.000 0.014 0.000 0.953 125 F CB 2.080 41.086 39.000 0.010 0.000 1.322 125 F HN 0.290 nan 8.300 nan 0.000 0.479 126 S N -0.703 115.121 115.700 0.208 0.000 2.638 126 S HA 0.391 4.861 4.470 -0.000 0.000 0.298 126 S C 0.623 175.291 174.600 0.114 0.000 1.111 126 S CA -0.655 57.618 58.200 0.122 0.000 1.027 126 S CB 1.731 64.981 63.200 0.083 0.000 1.064 126 S HN 0.749 nan 8.310 nan 0.000 0.525 127 E N 1.606 121.849 120.200 0.072 0.000 2.048 127 E HA -0.183 4.167 4.350 -0.000 0.000 0.202 127 E C 2.130 178.757 176.600 0.046 0.000 1.021 127 E CA 1.640 58.069 56.400 0.049 0.000 0.825 127 E CB -0.912 28.808 29.700 0.033 0.000 0.756 127 E HN 0.919 nan 8.360 nan 0.000 0.454 128 G N 0.669 109.496 108.800 0.046 0.000 2.469 128 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.220 128 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.220 128 G C 1.616 176.548 174.900 0.053 0.000 1.136 128 G CA 1.147 46.271 45.100 0.040 0.000 0.759 128 G HN 0.387 nan 8.290 nan 0.000 0.562 129 A N 0.778 123.649 122.820 0.085 0.000 1.877 129 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 129 A C 2.468 180.106 177.584 0.090 0.000 1.186 129 A CA 1.706 53.816 52.037 0.122 0.000 0.620 129 A CB -0.394 18.735 19.000 0.215 0.000 0.822 129 A HN 0.372 nan 8.150 nan 0.000 0.443 130 R N -0.379 120.154 120.500 0.056 0.000 2.070 130 R HA -0.113 4.226 4.340 -0.000 0.000 0.233 130 R C 2.227 178.510 176.300 -0.029 0.000 1.137 130 R CA 1.566 57.639 56.100 -0.045 0.000 0.945 130 R CB -0.416 29.840 30.300 -0.073 0.000 0.845 130 R HN 0.671 nan 8.270 nan 0.000 0.430 131 E N 0.806 121.003 120.200 -0.005 0.000 2.049 131 E HA -0.242 4.107 4.350 -0.000 0.000 0.198 131 E C 1.967 178.567 176.600 -0.000 0.000 1.007 131 E CA 1.545 57.942 56.400 -0.004 0.000 0.809 131 E CB -0.018 29.684 29.700 0.005 0.000 0.749 131 E HN 0.317 nan 8.360 nan 0.000 0.450 132 K N 0.372 120.778 120.400 0.012 0.000 2.057 132 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 132 K C 2.253 178.861 176.600 0.015 0.000 1.050 132 K CA 1.116 57.411 56.287 0.014 0.000 0.935 132 K CB -0.141 32.373 32.500 0.024 0.000 0.715 132 K HN -0.019 nan 8.250 nan 0.000 0.439 133 V N 2.177 122.101 119.914 0.017 0.000 2.343 133 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 133 V C 2.010 178.103 176.094 -0.002 0.000 1.051 133 V CA 1.829 64.138 62.300 0.015 0.000 1.036 133 V CB -0.440 31.386 31.823 0.003 0.000 0.654 133 V HN 0.343 nan 8.190 nan 0.000 0.451 134 E N 0.263 120.450 120.200 -0.021 0.000 2.076 134 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 134 E C 2.348 178.943 176.600 -0.008 0.000 0.979 134 E CA 0.976 57.362 56.400 -0.023 0.000 0.807 134 E CB -0.501 29.177 29.700 -0.037 0.000 0.761 134 E HN 0.621 nan 8.360 nan 0.000 0.454 135 G N 1.298 110.095 108.800 -0.006 0.000 2.499 135 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.221 135 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.221 135 G C 1.278 176.179 174.900 0.002 0.000 1.109 135 G CA 0.789 45.888 45.100 -0.002 0.000 0.749 135 G HN 0.300 nan 8.290 nan 0.000 0.568 136 A N -0.146 122.679 122.820 0.008 0.000 2.577 136 A HA 0.550 4.870 4.320 -0.000 0.000 0.280 136 A C 1.588 179.188 177.584 0.026 0.000 1.331 136 A CA 0.789 52.836 52.037 0.016 0.000 0.935 136 A CB -0.586 18.428 19.000 0.024 0.000 1.082 136 A HN 1.509 nan 8.150 nan 0.000 0.525 137 G N -0.878 107.931 108.800 0.015 0.000 2.314 137 G HA2 0.060 4.020 3.960 -0.000 0.000 0.292 137 G HA3 0.060 4.020 3.960 -0.000 0.000 0.292 137 G C 0.505 175.418 174.900 0.022 0.000 1.059 137 G CA 0.462 45.571 45.100 0.015 0.000 0.982 137 G HN 1.407 nan 8.290 nan 0.000 0.505 138 G N -1.126 107.683 108.800 0.016 0.000 2.788 138 G HA2 0.980 4.940 3.960 -0.000 0.000 0.293 138 G HA3 0.980 4.940 3.960 -0.000 0.000 0.293 138 G C -0.041 174.850 174.900 -0.015 0.000 1.305 138 G CA 0.408 45.519 45.100 0.018 0.000 1.005 138 G HN 1.576 nan 8.290 nan 0.000 0.496 139 S N -2.180 113.506 115.700 -0.024 0.000 2.671 139 S HA 0.781 5.251 4.470 -0.000 0.000 0.299 139 S C -1.405 173.121 174.600 -0.124 0.000 1.116 139 S CA -0.833 57.327 58.200 -0.066 0.000 0.912 139 S CB 2.105 65.278 63.200 -0.044 0.000 1.130 139 S HN 0.809 nan 8.310 nan 0.000 0.501 140 V N 1.283 121.065 119.914 -0.221 0.000 2.482 140 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 140 V C -1.003 174.906 176.094 -0.308 0.000 1.026 140 V CA -0.410 61.620 62.300 -0.450 0.000 0.856 140 V CB 1.478 32.751 31.823 -0.917 0.000 1.001 140 V HN 0.974 nan 8.190 nan 0.000 0.424 141 E N 4.239 124.378 120.200 -0.102 0.000 2.133 141 E HA 0.416 4.766 4.350 -0.000 0.000 0.274 141 E C -1.062 175.651 176.600 0.187 0.000 0.930 141 E CA -0.887 55.531 56.400 0.029 0.000 0.770 141 E CB 2.291 32.023 29.700 0.053 0.000 1.104 141 E HN 0.345 nan 8.360 nan 0.000 0.403 142 L N 3.266 124.581 121.223 0.153 0.000 2.319 142 L HA 0.158 4.498 4.340 -0.000 0.000 0.280 142 L C 0.278 177.215 176.870 0.111 0.000 1.099 142 L CA 0.384 55.346 54.840 0.203 0.000 0.828 142 L CB 1.043 43.184 42.059 0.136 0.000 1.150 142 L HN 0.506 nan 8.230 nan 0.000 0.442 143 T N 3.035 117.645 114.554 0.095 0.000 2.680 143 T HA -0.017 4.333 4.350 -0.000 0.000 0.314 143 T C 1.029 175.746 174.700 0.030 0.000 1.045 143 T CA -0.258 61.873 62.100 0.051 0.000 1.025 143 T CB 0.313 69.201 68.868 0.033 0.000 1.000 143 T HN 0.580 nan 8.240 nan 0.000 0.535 144 D N 0.157 120.570 120.400 0.021 0.000 2.117 144 D HA -0.073 4.567 4.640 -0.000 0.000 0.198 144 D C 2.137 178.439 176.300 0.003 0.000 0.982 144 D CA 0.729 54.737 54.000 0.013 0.000 0.828 144 D CB -0.073 40.734 40.800 0.013 0.000 0.967 144 D HN 0.321 nan 8.370 nan 0.000 0.464 145 L N 1.041 122.265 121.223 0.001 0.000 2.083 145 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 145 L C 2.210 179.054 176.870 -0.043 0.000 1.083 145 L CA 1.389 56.222 54.840 -0.013 0.000 0.752 145 L CB -0.437 41.622 42.059 0.000 0.000 0.899 145 L HN 0.010 nan 8.230 nan 0.000 0.433 146 G N -0.744 108.035 108.800 -0.036 0.000 2.653 146 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.212 146 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.212 146 G C 0.854 175.736 174.900 -0.029 0.000 1.138 146 G CA 0.081 45.153 45.100 -0.046 0.000 0.782 146 G HN 0.523 nan 8.290 nan 0.000 0.535 147 E N 0.553 120.742 120.200 -0.020 0.000 2.330 147 E HA 0.081 4.431 4.350 -0.000 0.000 0.210 147 E C -0.056 176.531 176.600 -0.022 0.000 1.256 147 E CA 0.030 56.422 56.400 -0.013 0.000 1.346 147 E CB 0.055 29.752 29.700 -0.004 0.000 1.308 147 E HN 0.534 nan 8.360 nan 0.000 0.441 148 E N 1.294 121.469 120.200 -0.041 0.000 3.846 148 E HA 0.190 4.540 4.350 -0.000 0.000 0.216 148 E C -0.290 176.281 176.600 -0.047 0.000 1.092 148 E CA -0.160 56.213 56.400 -0.045 0.000 1.370 148 E CB 0.643 30.303 29.700 -0.067 0.000 1.227 148 E HN -0.011 nan 8.360 nan 0.000 0.442 149 R N 1.969 122.452 120.500 -0.029 0.000 2.651 149 R HA 0.301 4.641 4.340 -0.000 0.000 0.282 149 R C -0.568 175.726 176.300 -0.010 0.000 1.565 149 R CA -0.034 56.054 56.100 -0.021 0.000 1.661 149 R CB 0.949 31.240 30.300 -0.014 0.000 1.189 149 R HN 0.278 nan 8.270 nan 0.000 0.621 150 Q N 0.000 119.795 119.800 -0.009 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 150 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481