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 1kqs_1_D DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.865 175.800 0.108 0.000 0.967 10 F CA 0.000 58.064 58.000 0.107 0.000 1.383 10 F CB 0.000 39.069 39.000 0.116 0.000 1.145 11 H N 2.329 120.577 119.070 -1.369 0.000 2.190 11 H HA 0.263 4.819 4.556 -0.000 0.000 0.357 11 H C 1.202 176.308 175.328 -0.370 0.000 1.993 11 H CA 1.033 56.616 56.048 -0.775 0.000 1.395 11 H CB 0.047 29.222 29.762 -0.977 0.000 1.620 11 H HN 0.741 nan 8.280 nan 0.000 0.530 12 E N -1.861 118.014 120.200 -0.542 0.000 5.052 12 E HA -0.225 4.125 4.350 -0.000 0.000 0.167 12 E C 0.962 177.435 176.600 -0.212 0.000 1.146 12 E CA 1.622 57.761 56.400 -0.434 0.000 2.262 12 E CB -0.795 28.501 29.700 -0.673 0.000 1.785 12 E HN 0.560 nan 8.360 nan 0.000 0.455 13 M N -0.355 119.136 119.600 -0.181 0.000 2.383 13 M HA 0.218 4.698 4.480 -0.000 0.000 0.247 13 M C 1.331 177.648 176.300 0.029 0.000 1.117 13 M CA 0.463 55.732 55.300 -0.052 0.000 0.995 13 M CB 0.461 33.044 32.600 -0.029 0.000 1.480 13 M HN 0.098 nan 8.290 nan 0.000 0.485 14 R N 0.739 121.234 120.500 -0.009 0.000 2.453 14 R HA 0.154 4.494 4.340 -0.000 0.000 0.233 14 R C 0.073 176.348 176.300 -0.043 0.000 0.895 14 R CA 0.156 56.266 56.100 0.017 0.000 1.028 14 R CB 0.782 31.141 30.300 0.098 0.000 1.255 14 R HN 0.542 nan 8.270 nan 0.000 0.571 15 E N 2.779 122.951 120.200 -0.046 0.000 2.324 15 E HA 0.234 4.584 4.350 -0.000 0.000 0.271 15 E C -2.377 174.117 176.600 -0.176 0.000 1.028 15 E CA -2.049 54.316 56.400 -0.058 0.000 0.890 15 E CB 0.369 30.072 29.700 0.005 0.000 1.004 15 E HN -0.167 nan 8.360 nan 0.000 0.431 16 P HA -0.104 nan 4.420 nan 0.000 0.271 16 P C -0.767 176.030 177.300 -0.839 0.000 1.228 16 P CA 0.325 63.060 63.100 -0.609 0.000 0.797 16 P CB 0.361 31.587 31.700 -0.789 0.000 0.914 17 R N -0.637 119.405 120.500 -0.763 0.000 2.739 17 R HA 0.472 4.812 4.340 -0.000 0.000 0.266 17 R C -1.564 174.609 176.300 -0.210 0.000 1.044 17 R CA -0.834 55.003 56.100 -0.438 0.000 0.885 17 R CB 0.372 30.560 30.300 -0.187 0.000 1.260 17 R HN 0.179 nan 8.270 nan 0.000 0.477 18 I N 1.691 122.270 120.570 0.014 0.000 2.371 18 I HA 0.178 4.348 4.170 -0.000 0.000 0.290 18 I C -0.029 176.094 176.117 0.009 0.000 1.028 18 I CA -0.002 61.340 61.300 0.070 0.000 1.345 18 I CB 1.323 39.426 38.000 0.172 0.000 1.407 18 I HN 0.592 nan 8.210 nan 0.000 0.501 19 E N 9.269 129.450 120.200 -0.032 0.000 2.207 19 E HA 0.241 4.591 4.350 -0.000 0.000 0.250 19 E C -1.067 175.510 176.600 -0.038 0.000 0.890 19 E CA -0.710 55.664 56.400 -0.043 0.000 0.749 19 E CB 0.834 30.473 29.700 -0.102 0.000 1.193 19 E HN 0.611 nan 8.360 nan 0.000 0.423 20 K N -0.121 120.266 120.400 -0.021 0.000 7.487 20 K HA -0.133 4.187 4.320 -0.000 0.000 0.616 20 K C -1.875 174.690 176.600 -0.058 0.000 2.591 20 K CA 0.356 56.619 56.287 -0.039 0.000 1.991 20 K CB -0.999 31.476 32.500 -0.042 0.000 2.106 20 K HN 0.155 nan 8.250 nan 0.000 0.261 21 V N 3.393 123.255 119.914 -0.088 0.000 2.482 21 V HA 0.340 4.460 4.120 -0.000 0.000 0.295 21 V C -0.293 175.681 176.094 -0.199 0.000 1.026 21 V CA -0.916 61.308 62.300 -0.127 0.000 0.856 21 V CB 1.796 33.571 31.823 -0.080 0.000 1.001 21 V HN 0.543 nan 8.190 nan 0.000 0.424 22 V N 5.832 125.629 119.914 -0.195 0.000 2.383 22 V HA 0.417 4.537 4.120 -0.000 0.000 0.275 22 V C 0.108 176.071 176.094 -0.218 0.000 1.036 22 V CA -0.516 61.670 62.300 -0.191 0.000 0.889 22 V CB 1.686 33.419 31.823 -0.151 0.000 0.985 22 V HN 0.742 nan 8.190 nan 0.000 0.459 23 V N 3.355 123.129 119.914 -0.233 0.000 2.334 23 V HA 0.654 4.774 4.120 -0.000 0.000 0.281 23 V C -0.404 175.646 176.094 -0.073 0.000 1.016 23 V CA -0.283 61.892 62.300 -0.208 0.000 0.832 23 V CB 1.096 32.705 31.823 -0.357 0.000 0.999 23 V HN 1.010 nan 8.190 nan 0.000 0.439 24 H N 5.997 124.975 119.070 -0.152 0.000 2.768 24 H HA 0.631 5.187 4.556 -0.000 0.000 0.371 24 H C -1.744 173.528 175.328 -0.094 0.000 1.151 24 H CA -1.515 54.465 56.048 -0.114 0.000 1.165 24 H CB 2.374 32.071 29.762 -0.108 0.000 1.722 24 H HN 0.698 nan 8.280 nan 0.000 0.543 25 M N 3.501 122.657 119.600 -0.740 0.000 2.060 25 M HA 0.240 4.720 4.480 -0.000 0.000 0.342 25 M C 0.579 176.393 176.300 -0.810 0.000 1.031 25 M CA -0.713 54.199 55.300 -0.646 0.000 0.981 25 M CB 1.512 33.937 32.600 -0.291 0.000 1.376 25 M HN 0.844 nan 8.290 nan 0.000 0.397 26 G N 5.005 113.268 108.800 -0.894 0.000 2.852 26 G HA2 0.332 4.292 3.960 -0.000 0.000 0.280 26 G HA3 0.332 4.292 3.960 -0.000 0.000 0.280 26 G C 0.303 175.097 174.900 -0.177 0.000 0.731 26 G CA -0.265 44.661 45.100 -0.289 0.000 2.037 26 G HN 0.651 nan 8.290 nan 0.000 0.560 27 I N 0.282 120.725 120.570 -0.211 0.000 3.394 27 I HA 0.342 4.512 4.170 -0.000 0.000 0.264 27 I C 1.577 177.518 176.117 -0.295 0.000 1.184 27 I CA -0.278 60.869 61.300 -0.255 0.000 0.890 27 I CB 0.782 38.614 38.000 -0.279 0.000 1.619 27 I HN 0.269 nan 8.210 nan 0.000 0.820 28 G N -0.183 108.277 108.800 -0.567 0.000 3.993 28 G HA2 0.471 4.431 3.960 -0.000 0.000 0.294 28 G HA3 0.471 4.431 3.960 -0.000 0.000 0.294 28 G C -0.452 174.197 174.900 -0.419 0.000 1.043 28 G CA 0.060 44.910 45.100 -0.417 0.000 0.839 28 G HN 0.859 nan 8.290 nan 0.000 0.516 36 N N 0.293 118.999 118.700 0.010 0.000 2.314 36 N HA -0.239 4.501 4.740 -0.000 0.000 0.191 36 N C 1.466 176.973 175.510 -0.004 0.000 1.007 36 N CA 2.279 55.330 53.050 0.003 0.000 0.883 36 N CB -0.636 37.855 38.487 0.006 0.000 0.969 36 N HN 1.156 nan 8.380 nan 0.000 0.441 37 A N 0.884 123.698 122.820 -0.010 0.000 2.015 37 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 37 A C 2.128 179.696 177.584 -0.027 0.000 1.163 37 A CA 1.180 53.203 52.037 -0.024 0.000 0.646 37 A CB -0.552 18.421 19.000 -0.044 0.000 0.806 37 A HN 0.453 nan 8.150 nan 0.000 0.448 38 E N 0.370 120.555 120.200 -0.026 0.000 2.086 38 E HA -0.254 4.096 4.350 -0.000 0.000 0.200 38 E C 1.424 178.014 176.600 -0.018 0.000 1.012 38 E CA 1.409 57.794 56.400 -0.025 0.000 0.812 38 E CB -0.326 29.362 29.700 -0.020 0.000 0.743 38 E HN 0.617 nan 8.360 nan 0.000 0.453 39 D N 0.828 121.221 120.400 -0.011 0.000 2.154 39 D HA -0.227 4.413 4.640 -0.000 0.000 0.190 39 D C 2.213 178.512 176.300 -0.001 0.000 1.003 39 D CA 1.811 55.808 54.000 -0.006 0.000 0.849 39 D CB -0.513 40.285 40.800 -0.003 0.000 0.942 39 D HN 0.420 nan 8.370 nan 0.000 0.446 40 I N -1.454 119.116 120.570 -0.001 0.000 2.315 40 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 40 I C 2.520 178.645 176.117 0.013 0.000 1.117 40 I CA 0.916 62.221 61.300 0.008 0.000 1.404 40 I CB -0.522 37.482 38.000 0.006 0.000 1.071 40 I HN -0.078 nan 8.210 nan 0.000 0.419 41 L N 1.654 122.875 121.223 -0.003 0.000 2.083 41 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 41 L C 2.827 179.693 176.870 -0.007 0.000 1.083 41 L CA 1.540 56.374 54.840 -0.011 0.000 0.752 41 L CB -0.933 41.102 42.059 -0.041 0.000 0.899 41 L HN 0.437 nan 8.230 nan 0.000 0.433 42 G N -0.412 108.384 108.800 -0.007 0.000 2.418 42 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 42 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 42 G C 1.405 176.313 174.900 0.012 0.000 1.158 42 G CA 0.604 45.701 45.100 -0.005 0.000 0.771 42 G HN 0.431 nan 8.290 nan 0.000 0.545 43 E N -0.252 119.962 120.200 0.022 0.000 2.076 43 E HA 0.086 4.436 4.350 -0.000 0.000 0.190 43 E C 2.346 178.985 176.600 0.064 0.000 0.979 43 E CA 0.194 56.615 56.400 0.035 0.000 0.807 43 E CB -0.088 29.629 29.700 0.027 0.000 0.761 43 E HN 0.433 nan 8.360 nan 0.000 0.454 44 I N 1.654 122.276 120.570 0.087 0.000 2.361 44 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 44 I C 2.255 178.537 176.117 0.276 0.000 1.133 44 I CA 1.664 63.066 61.300 0.171 0.000 1.413 44 I CB -0.018 38.105 38.000 0.205 0.000 1.073 44 I HN 0.246 nan 8.210 nan 0.000 0.424 45 T N -3.231 111.406 114.554 0.138 0.000 3.082 45 T HA 0.361 4.711 4.350 -0.000 0.000 0.235 45 T C 1.430 176.167 174.700 0.062 0.000 0.991 45 T CA 0.639 62.782 62.100 0.071 0.000 1.220 45 T CB 0.427 69.219 68.868 -0.126 0.000 0.909 45 T HN 0.369 nan 8.240 nan 0.000 0.424 46 G N 1.309 110.123 108.800 0.023 0.000 2.321 46 G HA2 0.040 4.000 3.960 -0.000 0.000 0.174 46 G HA3 0.040 4.000 3.960 -0.000 0.000 0.174 46 G C -0.223 174.677 174.900 0.000 0.000 1.008 46 G CA 0.044 45.156 45.100 0.020 0.000 0.739 46 G HN 1.015 nan 8.290 nan 0.000 0.502 47 Q N -0.295 119.495 119.800 -0.016 0.000 2.462 47 Q HA 0.752 5.092 4.340 -0.000 0.000 0.285 47 Q C -0.054 175.930 176.000 -0.027 0.000 1.035 47 Q CA -1.288 54.502 55.803 -0.021 0.000 0.799 47 Q CB 1.067 29.788 28.738 -0.027 0.000 1.452 47 Q HN 0.159 nan 8.270 nan 0.000 0.404 48 M N 2.023 121.610 119.600 -0.022 0.000 2.235 48 M HA 0.109 4.589 4.480 -0.000 0.000 0.336 48 M C -2.034 174.247 176.300 -0.031 0.000 1.146 48 M CA -0.582 54.704 55.300 -0.023 0.000 1.018 48 M CB -0.277 32.312 32.600 -0.018 0.000 1.694 48 M HN 0.506 nan 8.290 nan 0.000 0.451 49 P HA 0.434 nan 4.420 nan 0.000 0.280 49 P C -1.184 176.101 177.300 -0.026 0.000 1.272 49 P CA -0.636 62.444 63.100 -0.034 0.000 0.819 49 P CB 0.943 32.623 31.700 -0.033 0.000 1.122 50 V N 1.833 121.733 119.914 -0.024 0.000 2.604 50 V HA 0.339 4.459 4.120 -0.000 0.000 0.305 50 V C 0.384 176.472 176.094 -0.010 0.000 1.043 50 V CA -0.898 61.392 62.300 -0.018 0.000 0.888 50 V CB 1.739 33.550 31.823 -0.020 0.000 0.995 50 V HN 0.473 nan 8.190 nan 0.000 0.429 51 R N 2.196 122.690 120.500 -0.010 0.000 2.811 51 R HA 0.239 4.579 4.340 -0.000 0.000 0.265 51 R C -0.150 176.150 176.300 0.000 0.000 1.026 51 R CA 0.127 56.224 56.100 -0.006 0.000 1.142 51 R CB 0.049 30.344 30.300 -0.008 0.000 1.027 51 R HN 0.674 nan 8.270 nan 0.000 0.465 52 T N 3.011 117.569 114.554 0.006 0.000 3.068 52 T HA 0.227 4.577 4.350 -0.000 0.000 0.364 52 T C -0.025 174.677 174.700 0.004 0.000 1.161 52 T CA -0.626 61.482 62.100 0.014 0.000 1.155 52 T CB 0.803 69.704 68.868 0.055 0.000 1.060 52 T HN 0.225 nan 8.240 nan 0.000 0.513 53 K N 1.589 121.987 120.400 -0.004 0.000 2.230 53 K HA 0.693 5.013 4.320 -0.000 0.000 0.253 53 K C 0.235 176.832 176.600 -0.005 0.000 1.008 53 K CA -0.501 55.783 56.287 -0.005 0.000 0.910 53 K CB 0.596 33.092 32.500 -0.007 0.000 0.994 53 K HN 0.566 nan 8.250 nan 0.000 0.495 54 A N 1.392 124.210 122.820 -0.004 0.000 2.386 54 A HA 0.518 4.838 4.320 -0.000 0.000 0.308 54 A C -1.075 176.508 177.584 -0.001 0.000 1.128 54 A CA -0.797 51.239 52.037 -0.002 0.000 0.789 54 A CB 1.132 20.132 19.000 0.001 0.000 1.325 54 A HN 0.604 nan 8.150 nan 0.000 0.437 55 K N 0.719 121.118 120.400 -0.001 0.000 2.203 55 K HA 0.715 5.035 4.320 -0.000 0.000 0.251 55 K C -0.996 175.608 176.600 0.006 0.000 0.944 55 K CA -0.662 55.626 56.287 0.001 0.000 0.829 55 K CB 1.678 34.177 32.500 -0.003 0.000 1.125 55 K HN 0.784 nan 8.250 nan 0.000 0.430 56 R N -0.180 120.326 120.500 0.009 0.000 0.959 56 R HA -0.112 4.228 4.340 -0.000 0.000 0.432 56 R C -1.072 175.240 176.300 0.021 0.000 1.366 56 R CA 0.250 56.358 56.100 0.013 0.000 1.194 56 R CB -0.940 29.367 30.300 0.011 0.000 3.435 56 R HN 0.654 nan 8.270 nan 0.000 0.516 57 T N 2.683 117.252 114.554 0.025 0.000 2.771 57 T HA 0.549 4.899 4.350 -0.000 0.000 0.291 57 T C -0.180 174.543 174.700 0.038 0.000 0.954 57 T CA -0.505 61.617 62.100 0.037 0.000 1.045 57 T CB 1.171 70.061 68.868 0.037 0.000 0.917 57 T HN 0.282 nan 8.240 nan 0.000 0.484 58 V N 2.131 122.077 119.914 0.052 0.000 3.078 58 V HA 0.525 4.645 4.120 -0.000 0.000 0.311 58 V C 1.511 177.643 176.094 0.064 0.000 1.138 58 V CA -0.821 61.507 62.300 0.048 0.000 1.007 58 V CB 2.022 33.868 31.823 0.040 0.000 1.045 58 V HN 0.904 nan 8.190 nan 0.000 0.432 59 G N 0.949 109.774 108.800 0.043 0.000 2.475 59 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 59 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 59 G C 0.653 175.591 174.900 0.063 0.000 1.125 59 G CA 1.021 46.142 45.100 0.034 0.000 0.755 59 G HN 0.947 nan 8.290 nan 0.000 0.565 60 E N -0.065 120.185 120.200 0.083 0.000 3.187 60 E HA 0.136 4.486 4.350 -0.000 0.000 0.297 60 E C 0.266 176.996 176.600 0.217 0.000 1.515 60 E CA -0.770 55.700 56.400 0.117 0.000 1.641 60 E CB -1.221 28.530 29.700 0.084 0.000 1.314 60 E HN 0.436 nan 8.360 nan 0.000 0.462 61 F N 1.130 121.094 119.950 0.023 0.000 3.054 61 F HA -0.285 4.242 4.527 -0.000 0.000 0.264 61 F C -0.227 175.591 175.800 0.029 0.000 0.956 61 F CA 0.327 58.341 58.000 0.024 0.000 0.882 61 F CB -0.282 38.733 39.000 0.026 0.000 0.841 61 F HN 0.308 nan 8.300 nan 0.000 0.720 62 D N 1.520 122.060 120.400 0.233 0.000 2.551 62 D HA 0.258 4.898 4.640 -0.000 0.000 0.294 62 D C 0.877 177.239 176.300 0.104 0.000 1.201 62 D CA -0.252 53.816 54.000 0.113 0.000 0.941 62 D CB -0.151 40.693 40.800 0.074 0.000 0.995 62 D HN 0.430 nan 8.370 nan 0.000 0.502 63 I N -1.138 119.507 120.570 0.125 0.000 3.526 63 I HA 0.345 4.515 4.170 -0.000 0.000 0.294 63 I C 1.117 177.268 176.117 0.057 0.000 1.229 63 I CA -0.517 60.842 61.300 0.098 0.000 1.408 63 I CB 0.039 38.119 38.000 0.133 0.000 1.127 63 I HN -0.069 nan 8.210 nan 0.000 0.439 64 R N 2.983 123.507 120.500 0.040 0.000 2.458 64 R HA -0.065 4.275 4.340 -0.000 0.000 0.303 64 R C 1.177 177.485 176.300 0.012 0.000 1.013 64 R CA 0.362 56.471 56.100 0.015 0.000 1.026 64 R CB 0.604 30.898 30.300 -0.010 0.000 0.948 64 R HN 0.470 nan 8.270 nan 0.000 0.417 65 E N 3.294 123.500 120.200 0.011 0.000 1.998 65 E HA -0.046 4.304 4.350 -0.000 0.000 0.195 65 E C 0.282 176.883 176.600 0.002 0.000 0.994 65 E CA 1.116 57.520 56.400 0.007 0.000 0.835 65 E CB -0.253 29.451 29.700 0.006 0.000 0.786 65 E HN 0.762 nan 8.360 nan 0.000 0.467 66 G N 1.356 110.156 108.800 -0.001 0.000 2.356 66 G HA2 0.302 4.262 3.960 -0.000 0.000 0.273 66 G HA3 0.302 4.262 3.960 -0.000 0.000 0.273 66 G C -1.235 173.661 174.900 -0.007 0.000 1.213 66 G CA 0.206 45.303 45.100 -0.004 0.000 0.955 66 G HN 0.466 nan 8.290 nan 0.000 0.454 67 D N 1.480 121.875 120.400 -0.008 0.000 2.746 67 D HA 0.221 4.861 4.640 -0.000 0.000 0.211 67 D C -3.288 173.007 176.300 -0.009 0.000 1.242 67 D CA -1.720 52.273 54.000 -0.011 0.000 0.790 67 D CB 0.954 41.745 40.800 -0.014 0.000 1.744 67 D HN 0.078 nan 8.370 nan 0.000 0.520 68 P HA 0.294 nan 4.420 nan 0.000 0.266 68 P C 0.099 177.393 177.300 -0.008 0.000 1.215 68 P CA 0.009 63.105 63.100 -0.007 0.000 0.763 68 P CB 0.439 32.136 31.700 -0.005 0.000 0.806 69 I N 2.803 123.362 120.570 -0.018 0.000 3.336 69 I HA 0.411 4.581 4.170 -0.000 0.000 0.323 69 I C 0.578 176.662 176.117 -0.055 0.000 1.520 69 I CA -0.161 61.113 61.300 -0.044 0.000 0.959 69 I CB 0.584 38.564 38.000 -0.034 0.000 1.463 69 I HN 0.529 nan 8.210 nan 0.000 0.571 70 G N 1.410 110.183 108.800 -0.046 0.000 2.339 70 G HA2 0.478 4.438 3.960 -0.000 0.000 0.381 70 G HA3 0.478 4.438 3.960 -0.000 0.000 0.381 70 G C -1.826 173.064 174.900 -0.017 0.000 1.400 70 G CA -0.141 44.922 45.100 -0.062 0.000 1.002 70 G HN 0.357 nan 8.290 nan 0.000 0.633 71 A N -0.209 122.590 122.820 -0.035 0.000 2.532 71 A HA 1.043 5.363 4.320 -0.000 0.000 0.290 71 A C -0.257 177.348 177.584 0.035 0.000 1.143 71 A CA 0.235 52.271 52.037 -0.002 0.000 0.728 71 A CB 2.060 21.042 19.000 -0.030 0.000 1.317 71 A HN 1.814 nan 8.150 nan 0.000 0.414 72 K N -0.902 119.516 120.400 0.029 0.000 2.495 72 K HA 0.843 5.163 4.320 -0.000 0.000 0.268 72 K C -1.853 174.724 176.600 -0.038 0.000 1.008 72 K CA -0.814 55.491 56.287 0.029 0.000 0.882 72 K CB 2.153 34.673 32.500 0.033 0.000 1.443 72 K HN 0.592 nan 8.250 nan 0.000 0.447 73 V N 1.059 120.926 119.914 -0.078 0.000 2.653 73 V HA 0.286 4.406 4.120 -0.000 0.000 0.298 73 V C -0.998 175.012 176.094 -0.140 0.000 1.097 73 V CA -0.732 61.503 62.300 -0.110 0.000 0.908 73 V CB 1.784 33.522 31.823 -0.142 0.000 1.024 73 V HN 0.969 nan 8.190 nan 0.000 0.435 74 T N 3.623 118.112 114.554 -0.108 0.000 2.738 74 T HA 0.773 5.123 4.350 -0.000 0.000 0.298 74 T C -0.558 174.081 174.700 -0.102 0.000 0.962 74 T CA -0.438 61.598 62.100 -0.106 0.000 0.972 74 T CB 0.575 69.400 68.868 -0.071 0.000 0.928 74 T HN 0.377 nan 8.240 nan 0.000 0.474 75 L N 3.720 124.867 121.223 -0.128 0.000 2.309 75 L HA 0.646 4.986 4.340 -0.000 0.000 0.282 75 L C 0.661 177.500 176.870 -0.053 0.000 1.036 75 L CA -0.962 53.818 54.840 -0.100 0.000 0.806 75 L CB 1.467 43.436 42.059 -0.150 0.000 1.220 75 L HN 0.547 nan 8.230 nan 0.000 0.429 76 R N 1.987 122.472 120.500 -0.026 0.000 2.750 76 R HA 0.459 4.799 4.340 -0.000 0.000 0.281 76 R C -0.862 175.445 176.300 0.011 0.000 0.972 76 R CA -0.791 55.306 56.100 -0.005 0.000 0.912 76 R CB 1.982 32.279 30.300 -0.003 0.000 1.187 76 R HN 0.717 nan 8.270 nan 0.000 0.464 77 D N 0.892 121.306 120.400 0.022 0.000 3.775 77 D HA -0.246 4.394 4.640 -0.000 0.000 0.161 77 D C 0.832 177.155 176.300 0.039 0.000 1.031 77 D CA 1.546 55.565 54.000 0.030 0.000 1.081 77 D CB -0.276 40.538 40.800 0.023 0.000 0.557 77 D HN 0.725 nan 8.370 nan 0.000 0.607 78 E N 0.106 120.327 120.200 0.034 0.000 2.077 78 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 78 E C 2.175 178.802 176.600 0.046 0.000 0.989 78 E CA 1.263 57.684 56.400 0.036 0.000 0.800 78 E CB -0.148 29.568 29.700 0.028 0.000 0.746 78 E HN 0.344 nan 8.360 nan 0.000 0.452 79 M N 0.379 120.002 119.600 0.038 0.000 2.195 79 M HA -0.179 4.301 4.480 -0.000 0.000 0.260 79 M C 2.336 178.678 176.300 0.071 0.000 1.066 79 M CA 1.311 56.637 55.300 0.043 0.000 1.089 79 M CB -0.884 31.724 32.600 0.013 0.000 1.377 79 M HN 0.149 nan 8.290 nan 0.000 0.411 80 A N -0.219 122.639 122.820 0.063 0.000 1.903 80 A HA -0.083 4.237 4.320 -0.000 0.000 0.213 80 A C 2.069 179.750 177.584 0.162 0.000 1.185 80 A CA 0.987 53.080 52.037 0.093 0.000 0.628 80 A CB -0.343 18.691 19.000 0.056 0.000 0.830 80 A HN 0.518 nan 8.150 nan 0.000 0.446 81 E N 0.181 120.446 120.200 0.109 0.000 2.006 81 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 81 E C 1.779 178.421 176.600 0.070 0.000 0.993 81 E CA 1.187 57.635 56.400 0.080 0.000 0.808 81 E CB -0.317 29.404 29.700 0.036 0.000 0.764 81 E HN 0.650 nan 8.360 nan 0.000 0.449 82 E N -0.042 120.196 120.200 0.062 0.000 2.339 82 E HA -0.227 4.123 4.350 -0.000 0.000 0.201 82 E C 1.662 178.313 176.600 0.084 0.000 1.015 82 E CA 0.873 57.302 56.400 0.048 0.000 0.841 82 E CB -0.159 29.572 29.700 0.052 0.000 0.754 82 E HN 0.224 nan 8.360 nan 0.000 0.508 83 F N 0.361 120.313 119.950 0.003 0.000 2.274 83 F HA 0.066 4.593 4.527 -0.000 0.000 0.288 83 F C 1.826 177.649 175.800 0.038 0.000 1.069 83 F CA 0.534 58.544 58.000 0.017 0.000 1.343 83 F CB -0.009 39.000 39.000 0.015 0.000 1.089 83 F HN -0.148 nan 8.300 nan 0.000 0.517 84 L N 0.431 121.737 121.223 0.138 0.000 2.265 84 L HA -0.172 4.168 4.340 -0.000 0.000 0.215 84 L C 1.710 178.541 176.870 -0.064 0.000 1.117 84 L CA 0.929 55.811 54.840 0.070 0.000 0.782 84 L CB -0.665 41.508 42.059 0.189 0.000 0.914 84 L HN 0.268 nan 8.230 nan 0.000 0.441 85 Q N -0.593 119.149 119.800 -0.096 0.000 2.491 85 Q HA -0.069 4.271 4.340 -0.000 0.000 0.214 85 Q C 1.188 177.108 176.000 -0.133 0.000 0.970 85 Q CA 1.217 56.937 55.803 -0.139 0.000 0.960 85 Q CB 0.020 28.671 28.738 -0.145 0.000 0.996 85 Q HN 0.639 nan 8.270 nan 0.000 0.524 86 T N -6.346 108.101 114.554 -0.178 0.000 3.211 86 T HA 0.242 4.592 4.350 -0.000 0.000 0.261 86 T C 1.691 176.270 174.700 -0.203 0.000 0.880 86 T CA 0.252 62.243 62.100 -0.181 0.000 0.903 86 T CB -0.302 68.442 68.868 -0.207 0.000 1.264 86 T HN 0.114 nan 8.240 nan 0.000 0.532 87 A N 2.506 125.140 122.820 -0.310 0.000 1.835 87 A HA 0.222 4.542 4.320 -0.000 0.000 0.215 87 A C 2.225 179.816 177.584 0.012 0.000 1.199 87 A CA 1.595 53.549 52.037 -0.137 0.000 0.615 87 A CB -1.203 17.737 19.000 -0.100 0.000 0.838 87 A HN 0.439 nan 8.150 nan 0.000 0.444 88 L N -0.354 120.838 121.223 -0.051 0.000 2.010 88 L HA -0.216 4.124 4.340 -0.000 0.000 0.219 88 L C -0.326 176.443 176.870 -0.168 0.000 1.077 88 L CA 2.138 56.852 54.840 -0.210 0.000 0.773 88 L CB -1.892 40.114 42.059 -0.090 0.000 0.892 88 L HN 0.246 nan 8.230 nan 0.000 0.436 89 P HA -0.184 nan 4.420 nan 0.000 0.217 89 P C 1.537 178.806 177.300 -0.051 0.000 1.148 89 P CA 1.378 64.443 63.100 -0.059 0.000 0.828 89 P CB -0.007 31.667 31.700 -0.043 0.000 0.783 90 L N -2.742 118.456 121.223 -0.041 0.000 2.612 90 L HA 0.229 4.569 4.340 -0.000 0.000 0.230 90 L C 0.942 177.822 176.870 0.018 0.000 1.140 90 L CA -0.392 54.450 54.840 0.004 0.000 0.896 90 L CB -0.479 41.602 42.059 0.038 0.000 1.065 90 L HN -0.080 nan 8.230 nan 0.000 0.447 91 A N -0.219 122.554 122.820 -0.079 0.000 2.413 91 A HA 0.599 4.919 4.320 -0.000 0.000 0.307 91 A C 0.175 177.697 177.584 -0.102 0.000 1.087 91 A CA -0.511 51.460 52.037 -0.110 0.000 0.750 91 A CB 1.522 20.242 19.000 -0.467 0.000 1.296 91 A HN 0.212 nan 8.150 nan 0.000 0.423 92 E N 0.985 121.159 120.200 -0.044 0.000 2.419 92 E HA 0.234 4.584 4.350 -0.000 0.000 0.197 92 E C 0.054 176.647 176.600 -0.012 0.000 0.920 92 E CA -0.449 55.935 56.400 -0.027 0.000 1.085 92 E CB -0.340 29.360 29.700 0.000 0.000 1.084 92 E HN 0.607 nan 8.360 nan 0.000 0.490 93 L N 1.324 122.563 121.223 0.026 0.000 2.550 93 L HA -0.102 4.238 4.340 -0.000 0.000 0.322 93 L C 0.217 177.142 176.870 0.092 0.000 1.324 93 L CA 0.674 55.554 54.840 0.067 0.000 0.835 93 L CB -0.165 41.959 42.059 0.107 0.000 1.040 93 L HN 0.387 nan 8.230 nan 0.000 0.585 94 A N -0.314 122.600 122.820 0.156 0.000 2.452 94 A HA 0.554 4.874 4.320 -0.000 0.000 0.294 94 A C -0.353 177.375 177.584 0.241 0.000 1.010 94 A CA -0.233 51.971 52.037 0.280 0.000 0.613 94 A CB 0.204 19.262 19.000 0.097 0.000 1.363 94 A HN 1.105 nan 8.150 nan 0.000 0.463 95 T N -1.629 113.043 114.554 0.198 0.000 0.541 95 T HA 0.247 4.597 4.350 -0.000 0.000 0.774 95 T C 1.375 176.196 174.700 0.202 0.000 0.992 95 T CA 1.828 63.986 62.100 0.097 0.000 4.077 95 T CB -1.874 66.991 68.868 -0.005 0.000 2.303 95 T HN 3.050 nan 8.240 nan 0.000 0.398 96 S N 0.095 115.891 115.700 0.159 0.000 1.980 96 S HA -0.498 3.972 4.470 -0.000 0.000 0.219 96 S C 1.277 175.989 174.600 0.187 0.000 1.055 96 S CA 2.315 60.600 58.200 0.142 0.000 1.668 96 S CB -1.847 61.411 63.200 0.097 0.000 2.236 96 S HN 1.733 nan 8.310 nan 0.000 0.569 97 Q N 0.470 120.413 119.800 0.240 0.000 2.431 97 Q HA 0.376 4.716 4.340 -0.000 0.000 0.210 97 Q C -0.528 175.581 176.000 0.181 0.000 0.958 97 Q CA -0.104 55.816 55.803 0.194 0.000 0.957 97 Q CB -0.075 28.770 28.738 0.178 0.000 1.007 97 Q HN 0.673 nan 8.270 nan 0.000 0.511 98 F N -0.102 119.915 119.950 0.112 0.000 2.470 98 F HA 0.280 4.807 4.527 -0.000 0.000 0.329 98 F C 0.536 176.402 175.800 0.110 0.000 1.072 98 F CA -1.076 57.006 58.000 0.137 0.000 0.989 98 F CB 1.327 40.373 39.000 0.076 0.000 1.193 98 F HN -0.042 nan 8.300 nan 0.000 0.481 99 D N 0.442 120.996 120.400 0.257 0.000 2.369 99 D HA 0.077 4.717 4.640 -0.000 0.000 0.241 99 D C 0.178 176.578 176.300 0.166 0.000 1.271 99 D CA 0.374 54.473 54.000 0.166 0.000 0.942 99 D CB 0.680 41.555 40.800 0.125 0.000 1.129 99 D HN 0.485 nan 8.370 nan 0.000 0.476 100 D N -1.315 119.151 120.400 0.110 0.000 2.350 100 D HA 0.047 4.687 4.640 -0.000 0.000 0.213 100 D C 0.561 176.910 176.300 0.081 0.000 1.031 100 D CA 0.561 54.614 54.000 0.088 0.000 0.861 100 D CB 0.373 41.212 40.800 0.065 0.000 0.926 100 D HN 0.193 nan 8.370 nan 0.000 0.520 101 T N -0.990 113.616 114.554 0.087 0.000 3.092 101 T HA 0.385 4.735 4.350 -0.000 0.000 0.258 101 T C 1.303 176.053 174.700 0.084 0.000 1.031 101 T CA 0.136 62.277 62.100 0.069 0.000 0.925 101 T CB 0.798 69.698 68.868 0.054 0.000 1.036 101 T HN 0.209 nan 8.240 nan 0.000 0.544 102 G N 2.159 111.048 108.800 0.147 0.000 2.171 102 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.238 102 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.238 102 G C -0.307 174.767 174.900 0.290 0.000 1.039 102 G CA -0.469 44.763 45.100 0.220 0.000 0.759 102 G HN 0.575 nan 8.290 nan 0.000 0.501 103 N N -0.927 117.928 118.700 0.257 0.000 2.531 103 N HA 0.901 5.641 4.740 -0.000 0.000 0.290 103 N C -0.537 175.082 175.510 0.183 0.000 1.257 103 N CA -0.612 52.563 53.050 0.208 0.000 0.863 103 N CB 1.469 39.991 38.487 0.058 0.000 1.320 103 N HN 0.635 nan 8.380 nan 0.000 0.538 104 F N -2.241 117.570 119.950 -0.232 0.000 2.690 104 F HA 0.533 5.060 4.527 -0.000 0.000 0.311 104 F C -1.340 174.365 175.800 -0.158 0.000 1.111 104 F CA -0.931 56.819 58.000 -0.417 0.000 1.003 104 F CB 1.250 39.534 39.000 -1.193 0.000 1.283 104 F HN 0.301 nan 8.300 nan 0.000 0.442 105 S N 3.192 118.792 115.700 -0.166 0.000 2.500 105 S HA 0.896 5.366 4.470 -0.000 0.000 0.301 105 S C -1.207 173.417 174.600 0.039 0.000 1.092 105 S CA -0.518 57.563 58.200 -0.198 0.000 1.030 105 S CB 1.080 64.181 63.200 -0.165 0.000 1.031 105 S HN 0.958 nan 8.310 nan 0.000 0.483 106 F N 1.339 121.243 119.950 -0.078 0.000 2.643 106 F HA 0.967 5.494 4.527 -0.000 0.000 0.314 106 F C 0.165 175.975 175.800 0.017 0.000 1.096 106 F CA -0.188 57.820 58.000 0.013 0.000 0.953 106 F CB 0.866 39.916 39.000 0.084 0.000 1.345 106 F HN 1.042 nan 8.300 nan 0.000 0.468 129 D N 3.956 124.310 120.400 -0.077 0.000 2.229 129 D HA 0.639 5.279 4.640 -0.000 0.000 0.249 129 D C -0.794 175.383 176.300 -0.205 0.000 1.027 129 D CA -0.221 53.712 54.000 -0.112 0.000 0.923 129 D CB 3.022 43.823 40.800 0.001 0.000 1.174 129 D HN 0.238 nan 8.370 nan 0.000 0.443 130 V N 1.687 121.345 119.914 -0.428 0.000 2.509 130 V HA 0.223 4.343 4.120 -0.000 0.000 0.289 130 V C -0.333 175.377 176.094 -0.640 0.000 1.026 130 V CA -0.611 61.371 62.300 -0.529 0.000 0.872 130 V CB 1.820 33.231 31.823 -0.687 0.000 1.017 130 V HN 0.566 nan 8.190 nan 0.000 0.436 131 T N 3.304 117.616 114.554 -0.403 0.000 2.895 131 T HA 0.746 5.096 4.350 -0.000 0.000 0.283 131 T C -0.389 174.095 174.700 -0.359 0.000 1.014 131 T CA -0.716 61.148 62.100 -0.394 0.000 1.037 131 T CB 2.239 70.947 68.868 -0.267 0.000 1.006 131 T HN 0.281 nan 8.240 nan 0.000 0.468 132 V N 2.779 122.403 119.914 -0.483 0.000 2.407 132 V HA 0.401 4.521 4.120 -0.000 0.000 0.291 132 V C -0.027 175.967 176.094 -0.166 0.000 1.018 132 V CA -0.967 61.145 62.300 -0.312 0.000 0.842 132 V CB 1.364 32.954 31.823 -0.388 0.000 0.996 132 V HN 0.931 nan 8.190 nan 0.000 0.426 133 N N 4.788 123.436 118.700 -0.087 0.000 2.422 133 N HA 0.644 5.384 4.740 -0.000 0.000 0.266 133 N C -1.244 174.238 175.510 -0.046 0.000 1.007 133 N CA -0.540 52.469 53.050 -0.068 0.000 0.941 133 N CB 0.929 39.361 38.487 -0.092 0.000 1.115 133 N HN 0.576 nan 8.380 nan 0.000 0.492 134 L N 3.241 124.448 121.223 -0.027 0.000 2.346 134 L HA 0.767 5.107 4.340 -0.000 0.000 0.274 134 L C -0.452 176.316 176.870 -0.171 0.000 1.007 134 L CA -0.837 53.972 54.840 -0.051 0.000 0.818 134 L CB 1.891 43.998 42.059 0.080 0.000 1.284 134 L HN 0.275 nan 8.230 nan 0.000 0.424 135 V N 1.870 121.636 119.914 -0.245 0.000 3.300 135 V HA 0.477 4.597 4.120 -0.000 0.000 0.289 135 V C -1.460 174.488 176.094 -0.245 0.000 1.533 135 V CA -0.773 61.352 62.300 -0.291 0.000 1.059 135 V CB 2.893 34.380 31.823 -0.560 0.000 1.161 135 V HN 0.870 nan 8.190 nan 0.000 0.462 136 R N 2.772 123.153 120.500 -0.198 0.000 2.536 136 R HA 0.555 4.895 4.340 -0.000 0.000 0.279 136 R C -2.114 174.188 176.300 0.004 0.000 1.001 136 R CA -1.403 54.605 56.100 -0.153 0.000 1.027 136 R CB 0.300 30.435 30.300 -0.275 0.000 1.096 136 R HN 0.442 nan 8.270 nan 0.000 0.502 137 P HA -0.290 nan 4.420 nan 0.000 0.233 137 P C 0.847 178.224 177.300 0.130 0.000 1.141 137 P CA 2.353 65.495 63.100 0.069 0.000 0.951 137 P CB -0.124 31.605 31.700 0.048 0.000 0.778 138 G N -3.081 105.849 108.800 0.217 0.000 3.562 138 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.279 138 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.279 138 G C 0.672 175.687 174.900 0.193 0.000 1.314 138 G CA -0.269 44.925 45.100 0.156 0.000 1.189 138 G HN 0.198 nan 8.290 nan 0.000 0.562 139 Y N 0.939 121.276 120.300 0.062 0.000 2.373 139 Y HA -0.052 4.498 4.550 -0.000 0.000 0.293 139 Y C 2.642 178.556 175.900 0.023 0.000 1.129 139 Y CA 1.025 59.151 58.100 0.044 0.000 1.226 139 Y CB 0.037 38.511 38.460 0.024 0.000 1.000 139 Y HN 0.338 nan 8.280 nan 0.000 0.549 140 R N -0.370 120.157 120.500 0.046 0.000 2.170 140 R HA -0.151 4.189 4.340 -0.000 0.000 0.242 140 R C 1.734 177.976 176.300 -0.097 0.000 1.145 140 R CA 1.550 57.628 56.100 -0.037 0.000 0.984 140 R CB -0.493 29.811 30.300 0.007 0.000 0.869 140 R HN 0.289 nan 8.270 nan 0.000 0.455 141 V N 0.675 120.540 119.914 -0.082 0.000 2.568 141 V HA -0.210 3.910 4.120 -0.000 0.000 0.253 141 V C 2.131 178.147 176.094 -0.131 0.000 1.072 141 V CA 1.924 64.173 62.300 -0.084 0.000 1.084 141 V CB -0.318 31.470 31.823 -0.059 0.000 0.676 141 V HN 0.569 nan 8.190 nan 0.000 0.469 142 A N -1.734 120.943 122.820 -0.238 0.000 2.252 142 A HA 0.142 4.462 4.320 -0.000 0.000 0.213 142 A C 1.982 179.399 177.584 -0.278 0.000 1.188 142 A CA 0.171 52.043 52.037 -0.276 0.000 0.863 142 A CB 0.076 18.842 19.000 -0.391 0.000 0.893 142 A HN 0.320 nan 8.150 nan 0.000 0.495 143 K N 0.447 120.685 120.400 -0.270 0.000 2.367 143 K HA 0.102 4.422 4.320 -0.000 0.000 0.195 143 K C 0.864 177.407 176.600 -0.094 0.000 1.060 143 K CA 0.096 56.278 56.287 -0.175 0.000 1.022 143 K CB 0.229 32.637 32.500 -0.154 0.000 0.894 143 K HN 0.755 nan 8.250 nan 0.000 0.540 144 R N 0.694 121.143 120.500 -0.085 0.000 2.783 144 R HA 0.153 4.493 4.340 -0.000 0.000 0.276 144 R C 0.159 176.430 176.300 -0.047 0.000 1.223 144 R CA -0.170 55.898 56.100 -0.053 0.000 1.173 144 R CB 0.277 30.550 30.300 -0.045 0.000 1.157 144 R HN -0.279 nan 8.270 nan 0.000 0.600 145 D N -0.183 120.196 120.400 -0.035 0.000 2.320 145 D HA 0.019 4.659 4.640 -0.000 0.000 0.228 145 D C -0.157 176.125 176.300 -0.029 0.000 0.978 145 D CA 1.056 55.038 54.000 -0.030 0.000 0.905 145 D CB 0.069 40.855 40.800 -0.023 0.000 1.051 145 D HN 0.362 nan 8.370 nan 0.000 0.471 146 K N 0.767 121.151 120.400 -0.026 0.000 2.270 146 K HA 0.469 4.789 4.320 -0.000 0.000 0.276 146 K C 0.562 177.146 176.600 -0.027 0.000 1.023 146 K CA 0.194 56.467 56.287 -0.023 0.000 0.955 146 K CB 1.003 33.491 32.500 -0.020 0.000 0.975 146 K HN 0.050 nan 8.250 nan 0.000 0.471 147 A N 1.388 124.193 122.820 -0.025 0.000 2.723 147 A HA -0.238 4.082 4.320 -0.000 0.000 0.305 147 A C 0.608 178.172 177.584 -0.033 0.000 1.513 147 A CA 1.111 53.132 52.037 -0.026 0.000 0.925 147 A CB -2.490 16.496 19.000 -0.023 0.000 0.956 147 A HN 0.856 nan 8.150 nan 0.000 0.508 148 S N -1.553 114.123 115.700 -0.039 0.000 2.563 148 S HA 0.507 4.977 4.470 -0.000 0.000 0.269 148 S C 0.144 174.714 174.600 -0.049 0.000 1.364 148 S CA 0.688 58.857 58.200 -0.052 0.000 1.010 148 S CB 0.993 64.157 63.200 -0.060 0.000 0.877 148 S HN 1.100 nan 8.310 nan 0.000 0.549 149 R N -0.349 120.115 120.500 -0.060 0.000 2.663 149 R HA 0.477 4.817 4.340 -0.000 0.000 0.267 149 R C -1.051 175.217 176.300 -0.054 0.000 1.038 149 R CA -0.234 55.837 56.100 -0.047 0.000 0.886 149 R CB 2.059 32.337 30.300 -0.038 0.000 1.249 149 R HN 0.791 nan 8.270 nan 0.000 0.463 150 S N 2.824 118.504 115.700 -0.033 0.000 2.565 150 S HA 0.356 4.826 4.470 -0.000 0.000 0.276 150 S C 0.208 174.811 174.600 0.005 0.000 1.326 150 S CA -0.618 57.570 58.200 -0.021 0.000 1.045 150 S CB 0.344 63.542 63.200 -0.003 0.000 0.918 150 S HN 0.370 nan 8.310 nan 0.000 0.505 151 I N 5.779 126.370 120.570 0.035 0.000 2.556 151 I HA 0.217 4.387 4.170 -0.000 0.000 0.284 151 I C -1.889 174.287 176.117 0.099 0.000 1.114 151 I CA -2.329 59.029 61.300 0.096 0.000 1.418 151 I CB -0.186 37.930 38.000 0.194 0.000 1.394 151 I HN 0.457 nan 8.210 nan 0.000 0.552 152 P HA 0.047 nan 4.420 nan 0.000 0.266 152 P C 1.165 178.530 177.300 0.107 0.000 1.195 152 P CA 0.027 63.179 63.100 0.086 0.000 0.768 152 P CB 0.432 32.176 31.700 0.073 0.000 0.838 153 T N 0.642 115.241 114.554 0.076 0.000 2.737 153 T HA -0.262 4.088 4.350 -0.000 0.000 0.269 153 T C 1.314 176.059 174.700 0.074 0.000 1.040 153 T CA 1.475 63.616 62.100 0.068 0.000 1.142 153 T CB -0.568 68.329 68.868 0.050 0.000 0.861 153 T HN 0.229 nan 8.240 nan 0.000 0.456 154 K N 0.621 121.072 120.400 0.084 0.000 2.057 154 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 154 K C 2.196 178.866 176.600 0.118 0.000 1.049 154 K CA 1.519 57.859 56.287 0.088 0.000 0.931 154 K CB -0.760 31.793 32.500 0.089 0.000 0.714 154 K HN 0.557 nan 8.250 nan 0.000 0.440 155 H N 0.600 119.696 119.070 0.043 0.000 2.547 155 H HA 0.162 4.718 4.556 -0.000 0.000 0.266 155 H C -0.000 175.359 175.328 0.051 0.000 0.988 155 H CA 0.007 56.084 56.048 0.048 0.000 1.147 155 H CB 0.240 30.031 29.762 0.050 0.000 1.365 155 H HN -0.080 nan 8.280 nan 0.000 0.589 156 R N 0.124 120.646 120.500 0.037 0.000 2.652 156 R HA 0.157 4.497 4.340 -0.000 0.000 0.271 156 R C -0.569 175.702 176.300 -0.049 0.000 1.129 156 R CA -0.793 55.313 56.100 0.009 0.000 1.200 156 R CB 0.409 30.738 30.300 0.048 0.000 1.146 156 R HN 0.154 nan 8.270 nan 0.000 0.581 157 L N 1.633 122.833 121.223 -0.038 0.000 2.295 157 L HA 0.319 4.659 4.340 -0.000 0.000 0.285 157 L C -0.688 176.188 176.870 0.010 0.000 1.035 157 L CA -0.285 54.533 54.840 -0.038 0.000 0.806 157 L CB 1.118 43.145 42.059 -0.054 0.000 1.214 157 L HN 0.435 nan 8.230 nan 0.000 0.426 158 N N 5.260 123.968 118.700 0.013 0.000 2.495 158 N HA 0.441 5.181 4.740 -0.000 0.000 0.280 158 N C -1.998 173.536 175.510 0.041 0.000 1.168 158 N CA -1.268 51.798 53.050 0.028 0.000 0.978 158 N CB 0.629 39.125 38.487 0.015 0.000 1.191 158 N HN 0.379 nan 8.380 nan 0.000 0.497 159 P HA -0.209 nan 4.420 nan 0.000 0.215 159 P C 0.611 177.869 177.300 -0.070 0.000 1.157 159 P CA 1.669 64.798 63.100 0.050 0.000 0.874 159 P CB 0.136 31.866 31.700 0.050 0.000 0.790 160 A N 0.331 123.112 122.820 -0.066 0.000 1.841 160 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 160 A C 2.013 179.559 177.584 -0.063 0.000 1.199 160 A CA 2.204 54.186 52.037 -0.092 0.000 0.621 160 A CB -1.661 17.306 19.000 -0.054 0.000 0.835 160 A HN 0.133 nan 8.150 nan 0.000 0.445 161 D N 0.096 120.486 120.400 -0.017 0.000 2.315 161 D HA -0.108 4.532 4.640 -0.000 0.000 0.211 161 D C 1.947 178.273 176.300 0.045 0.000 0.977 161 D CA 1.320 55.327 54.000 0.013 0.000 0.894 161 D CB -0.182 40.624 40.800 0.011 0.000 0.910 161 D HN 0.498 nan 8.370 nan 0.000 0.490 162 A N 0.595 123.437 122.820 0.036 0.000 1.861 162 A HA -0.036 4.284 4.320 -0.000 0.000 0.212 162 A C 2.554 180.173 177.584 0.058 0.000 1.199 162 A CA 0.517 52.624 52.037 0.117 0.000 0.613 162 A CB -0.658 18.460 19.000 0.196 0.000 0.846 162 A HN 0.099 nan 8.150 nan 0.000 0.446 163 V N 0.598 120.399 119.914 -0.188 0.000 2.278 163 V HA -0.351 3.769 4.120 -0.000 0.000 0.251 163 V C 3.033 179.048 176.094 -0.132 0.000 1.062 163 V CA 2.238 64.340 62.300 -0.329 0.000 1.038 163 V CB -1.561 29.993 31.823 -0.448 0.000 0.646 163 V HN 0.624 nan 8.190 nan 0.000 0.447 164 A N 0.038 122.822 122.820 -0.060 0.000 1.842 164 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 164 A C 2.106 179.713 177.584 0.038 0.000 1.206 164 A CA 2.372 54.404 52.037 -0.009 0.000 0.630 164 A CB -0.974 18.041 19.000 0.025 0.000 0.839 164 A HN 0.530 nan 8.150 nan 0.000 0.447 165 F N 0.832 120.772 119.950 -0.017 0.000 2.045 165 F HA -0.274 4.253 4.527 -0.000 0.000 0.297 165 F C 2.035 177.851 175.800 0.025 0.000 1.114 165 F CA 2.201 60.209 58.000 0.013 0.000 1.207 165 F CB -0.448 38.569 39.000 0.029 0.000 0.964 165 F HN 0.239 nan 8.300 nan 0.000 0.486 166 I N 0.003 120.478 120.570 -0.158 0.000 2.163 166 I HA -0.260 3.910 4.170 -0.000 0.000 0.240 166 I C 2.492 178.495 176.117 -0.189 0.000 1.081 166 I CA 1.740 62.895 61.300 -0.242 0.000 1.353 166 I CB -0.884 37.101 38.000 -0.025 0.000 1.054 166 I HN 0.249 nan 8.210 nan 0.000 0.407 167 E N 0.850 120.971 120.200 -0.132 0.000 2.147 167 E HA -0.304 4.046 4.350 -0.000 0.000 0.199 167 E C 1.766 178.303 176.600 -0.104 0.000 1.005 167 E CA 1.553 57.887 56.400 -0.111 0.000 0.810 167 E CB -0.057 29.577 29.700 -0.110 0.000 0.736 167 E HN 0.285 nan 8.360 nan 0.000 0.460 168 S N -0.297 115.328 115.700 -0.126 0.000 2.942 168 S HA 0.014 4.484 4.470 -0.000 0.000 0.244 168 S C -0.561 173.964 174.600 -0.126 0.000 1.011 168 S CA 0.379 58.511 58.200 -0.113 0.000 1.102 168 S CB -0.222 62.925 63.200 -0.089 0.000 0.812 168 S HN 0.180 nan 8.310 nan 0.000 0.486 169 T N 2.087 116.593 114.554 -0.080 0.000 3.751 169 T HA 0.248 4.598 4.350 -0.000 0.000 0.240 169 T C -1.448 173.451 174.700 0.333 0.000 1.004 169 T CA -0.458 61.695 62.100 0.088 0.000 1.645 169 T CB -0.206 68.572 68.868 -0.149 0.000 0.763 169 T HN 0.306 nan 8.240 nan 0.000 0.625 170 Y N 0.764 121.004 120.300 -0.100 0.000 3.535 170 Y HA -0.152 4.398 4.550 -0.000 0.000 0.220 170 Y C 0.385 176.240 175.900 -0.077 0.000 1.477 170 Y CA 0.521 58.575 58.100 -0.076 0.000 1.658 170 Y CB -2.249 36.173 38.460 -0.064 0.000 1.552 170 Y HN 0.889 nan 8.280 nan 0.000 0.596 171 D N -3.431 116.975 120.400 0.010 0.000 3.242 171 D HA 0.653 5.293 4.640 -0.000 0.000 0.357 171 D C -1.464 174.806 176.300 -0.050 0.000 1.486 171 D CA -0.487 53.500 54.000 -0.022 0.000 0.817 171 D CB 0.888 41.674 40.800 -0.024 0.000 1.424 171 D HN -0.003 nan 8.370 nan 0.000 0.502 172 V N 0.392 120.273 119.914 -0.056 0.000 2.971 172 V HA 0.432 4.552 4.120 -0.000 0.000 0.309 172 V C 0.669 176.720 176.094 -0.071 0.000 1.130 172 V CA -0.454 61.808 62.300 -0.063 0.000 0.964 172 V CB 1.435 33.227 31.823 -0.052 0.000 1.029 172 V HN 0.850 nan 8.190 nan 0.000 0.427 173 E N 2.642 122.790 120.200 -0.087 0.000 4.456 173 E HA 0.030 4.380 4.350 -0.000 0.000 0.581 173 E C 0.506 177.066 176.600 -0.067 0.000 0.549 173 E CA -0.207 56.128 56.400 -0.108 0.000 3.939 173 E CB -0.299 29.317 29.700 -0.140 0.000 2.250 173 E HN 0.272 nan 8.360 nan 0.000 0.300 174 V N 0.000 119.874 119.914 -0.067 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 174 V CB 0.000 31.804 31.823 -0.031 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556