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 1nvj_1_C DATA FIRST_RESID 2 DATA SEQUENCE AETKIVVGPQ PFSVGEEYPW LAERDEDGAV VTFTGKVRNH NLGXXXNALT DATA SEQUENCE LEHYPGMTEK ALAEIVDEAR NRWPLGRVTV IHRIGELWPG DEIVFVGVTS DATA SEQUENCE AHRSSAFEAG QFIMDYLKTR APFWKRE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.618 177.584 0.057 0.000 1.274 2 A CA 0.000 52.042 52.037 0.009 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 3 E N 0.657 120.914 120.200 0.095 0.000 2.349 3 E HA 0.655 5.005 4.350 -0.000 0.000 0.265 3 E C -0.202 176.576 176.600 0.297 0.000 1.064 3 E CA -0.087 56.447 56.400 0.223 0.000 0.886 3 E CB 1.111 31.047 29.700 0.392 0.000 1.036 3 E HN 0.466 nan 8.360 nan 0.000 0.413 4 T N 1.655 116.365 114.554 0.260 0.000 2.841 4 T HA 0.341 4.691 4.350 -0.000 0.000 0.285 4 T C -0.774 174.011 174.700 0.142 0.000 0.991 4 T CA -0.855 61.375 62.100 0.217 0.000 0.966 4 T CB 0.919 69.864 68.868 0.129 0.000 0.962 4 T HN 0.269 nan 8.240 nan 0.000 0.438 5 K N 4.187 124.650 120.400 0.105 0.000 2.339 5 K HA 0.533 4.853 4.320 -0.000 0.000 0.264 5 K C -1.049 175.551 176.600 0.001 0.000 0.986 5 K CA -0.719 55.525 56.287 -0.071 0.000 0.866 5 K CB 0.548 32.861 32.500 -0.312 0.000 1.103 5 K HN 0.400 nan 8.250 nan 0.000 0.441 6 I N 5.291 125.859 120.570 -0.003 0.000 2.418 6 I HA 0.338 4.508 4.170 -0.000 0.000 0.287 6 I C -0.757 175.373 176.117 0.021 0.000 1.008 6 I CA -0.928 60.390 61.300 0.030 0.000 1.104 6 I CB 1.534 39.561 38.000 0.045 0.000 1.264 6 I HN 0.329 nan 8.210 nan 0.000 0.438 7 V N 6.937 126.875 119.914 0.040 0.000 2.623 7 V HA 0.527 4.647 4.120 -0.000 0.000 0.304 7 V C -0.288 175.855 176.094 0.082 0.000 1.054 7 V CA -0.675 61.649 62.300 0.040 0.000 0.882 7 V CB 2.809 34.639 31.823 0.012 0.000 1.002 7 V HN 0.420 nan 8.190 nan 0.000 0.424 8 V N 3.059 123.016 119.914 0.071 0.000 2.540 8 V HA 1.042 5.161 4.120 -0.000 0.000 0.302 8 V C 0.418 176.511 176.094 -0.001 0.000 1.035 8 V CA 0.125 62.462 62.300 0.062 0.000 0.873 8 V CB 1.627 33.459 31.823 0.015 0.000 0.992 8 V HN 1.188 nan 8.190 nan 0.000 0.428 9 G N 4.522 113.325 108.800 0.004 0.000 2.387 9 G HA2 0.466 4.426 3.960 -0.000 0.000 0.294 9 G HA3 0.466 4.426 3.960 -0.000 0.000 0.294 9 G C -2.824 172.087 174.900 0.019 0.000 1.509 9 G CA -0.338 44.764 45.100 0.004 0.000 0.806 9 G HN 0.385 nan 8.290 nan 0.000 0.546 10 P HA 0.006 nan 4.420 nan 0.000 0.229 10 P C 0.402 177.706 177.300 0.006 0.000 1.160 10 P CA 0.576 63.684 63.100 0.013 0.000 0.777 10 P CB 0.313 32.025 31.700 0.019 0.000 0.814 11 Q N 1.533 121.342 119.800 0.014 0.000 2.364 11 Q HA 0.190 4.529 4.340 -0.000 0.000 0.267 11 Q C -2.145 173.843 176.000 -0.020 0.000 0.999 11 Q CA -1.449 54.356 55.803 0.003 0.000 0.886 11 Q CB -1.040 27.707 28.738 0.016 0.000 1.243 11 Q HN 0.183 nan 8.270 nan 0.000 0.415 12 P HA -0.042 nan 4.420 nan 0.000 0.266 12 P C -1.130 176.099 177.300 -0.117 0.000 1.195 12 P CA 0.042 63.029 63.100 -0.189 0.000 0.768 12 P CB 0.300 31.896 31.700 -0.173 0.000 0.838 13 F N -0.834 119.070 119.950 -0.076 0.000 2.518 13 F HA 0.781 5.308 4.527 -0.000 0.000 0.338 13 F C 0.197 175.922 175.800 -0.124 0.000 1.065 13 F CA -1.451 56.489 58.000 -0.101 0.000 1.012 13 F CB 0.708 39.639 39.000 -0.116 0.000 1.297 13 F HN 0.186 nan 8.300 nan 0.000 0.489 14 S N 0.445 116.236 115.700 0.151 0.000 2.707 14 S HA 0.454 4.924 4.470 -0.000 0.000 0.303 14 S C 0.194 174.781 174.600 -0.021 0.000 1.132 14 S CA -0.645 57.576 58.200 0.034 0.000 1.046 14 S CB 1.259 64.452 63.200 -0.011 0.000 1.004 14 S HN 0.617 nan 8.310 nan 0.000 0.483 15 V N 5.261 125.137 119.914 -0.062 0.000 2.515 15 V HA -0.008 4.112 4.120 -0.000 0.000 0.250 15 V C 2.572 178.619 176.094 -0.078 0.000 1.058 15 V CA 2.362 64.520 62.300 -0.236 0.000 1.064 15 V CB -1.011 30.729 31.823 -0.139 0.000 0.675 15 V HN 0.944 nan 8.190 nan 0.000 0.461 16 G N -0.528 108.256 108.800 -0.028 0.000 2.443 16 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.219 16 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.219 16 G C 1.444 176.369 174.900 0.042 0.000 1.131 16 G CA 0.593 45.700 45.100 0.012 0.000 0.775 16 G HN 0.582 nan 8.290 nan 0.000 0.547 17 E N 0.057 120.265 120.200 0.013 0.000 2.158 17 E HA -0.027 4.323 4.350 -0.000 0.000 0.191 17 E C 2.203 178.826 176.600 0.039 0.000 0.982 17 E CA 0.517 56.931 56.400 0.025 0.000 0.823 17 E CB 0.104 29.805 29.700 0.003 0.000 0.766 17 E HN 0.314 nan 8.360 nan 0.000 0.468 18 E N 0.149 120.342 120.200 -0.012 0.000 2.190 18 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 18 E C 1.729 178.418 176.600 0.148 0.000 0.978 18 E CA 0.420 56.820 56.400 0.001 0.000 0.839 18 E CB -0.216 29.329 29.700 -0.257 0.000 0.787 18 E HN 0.324 nan 8.360 nan 0.000 0.473 19 Y N 2.256 122.584 120.300 0.046 0.000 2.128 19 Y HA -0.140 4.410 4.550 -0.000 0.000 0.284 19 Y C -0.802 175.167 175.900 0.115 0.000 1.154 19 Y CA 1.876 60.045 58.100 0.116 0.000 1.149 19 Y CB -1.077 37.428 38.460 0.075 0.000 0.976 19 Y HN 0.058 nan 8.280 nan 0.000 0.505 20 P HA -0.249 nan 4.420 nan 0.000 0.216 20 P C 1.025 178.340 177.300 0.025 0.000 1.157 20 P CA 2.392 65.562 63.100 0.118 0.000 0.880 20 P CB -0.462 31.333 31.700 0.159 0.000 0.791 21 W N 0.084 121.346 121.300 -0.062 0.000 2.388 21 W HA -0.106 4.554 4.660 -0.000 0.000 0.294 21 W C 1.973 178.431 176.519 -0.102 0.000 1.212 21 W CA 0.739 58.049 57.345 -0.058 0.000 1.271 21 W CB -0.945 28.499 29.460 -0.026 0.000 1.126 21 W HN -0.186 nan 8.180 nan 0.000 0.535 22 L N 1.653 122.859 121.223 -0.029 0.000 2.042 22 L HA -0.027 4.313 4.340 -0.000 0.000 0.210 22 L C 2.136 178.746 176.870 -0.434 0.000 1.076 22 L CA 2.708 57.414 54.840 -0.223 0.000 0.749 22 L CB -1.096 40.928 42.059 -0.059 0.000 0.893 22 L HN 0.050 nan 8.230 nan 0.000 0.432 23 A N -1.764 120.751 122.820 -0.507 0.000 2.345 23 A HA 0.055 4.375 4.320 -0.000 0.000 0.225 23 A C 2.021 179.442 177.584 -0.272 0.000 1.243 23 A CA 0.321 52.096 52.037 -0.437 0.000 0.875 23 A CB -0.568 18.061 19.000 -0.619 0.000 0.929 23 A HN 0.544 nan 8.150 nan 0.000 0.502 24 E N 0.713 120.732 120.200 -0.301 0.000 2.058 24 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 24 E C 0.471 176.964 176.600 -0.177 0.000 0.997 24 E CA 0.594 56.863 56.400 -0.218 0.000 0.801 24 E CB 0.001 29.538 29.700 -0.271 0.000 0.746 24 E HN 0.575 nan 8.360 nan 0.000 0.450 25 R N 1.346 121.716 120.500 -0.216 0.000 2.438 25 R HA 0.027 4.367 4.340 -0.000 0.000 0.287 25 R C 0.393 176.627 176.300 -0.109 0.000 1.077 25 R CA -0.365 55.642 56.100 -0.155 0.000 1.034 25 R CB 0.581 30.778 30.300 -0.171 0.000 0.993 25 R HN 0.106 nan 8.270 nan 0.000 0.459 26 D N 2.154 122.509 120.400 -0.075 0.000 2.178 26 D HA -0.171 4.469 4.640 -0.000 0.000 0.201 26 D C 1.648 177.919 176.300 -0.047 0.000 0.980 26 D CA 1.282 55.251 54.000 -0.052 0.000 0.842 26 D CB 0.188 40.967 40.800 -0.036 0.000 0.948 26 D HN 0.635 nan 8.370 nan 0.000 0.472 27 E N 0.581 120.750 120.200 -0.052 0.000 2.347 27 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 27 E C -0.303 176.269 176.600 -0.048 0.000 1.008 27 E CA 0.549 56.924 56.400 -0.041 0.000 0.852 27 E CB -0.148 29.530 29.700 -0.037 0.000 0.783 27 E HN 0.089 nan 8.360 nan 0.000 0.505 28 D N 1.684 122.040 120.400 -0.073 0.000 2.522 28 D HA 0.181 4.821 4.640 -0.000 0.000 0.218 28 D C 0.878 177.134 176.300 -0.074 0.000 1.149 28 D CA 0.020 53.969 54.000 -0.085 0.000 0.981 28 D CB 0.673 41.393 40.800 -0.132 0.000 1.041 28 D HN 0.281 nan 8.370 nan 0.000 0.518 29 G N 0.583 109.354 108.800 -0.049 0.000 2.650 29 G HA2 0.179 4.139 3.960 -0.000 0.000 0.214 29 G HA3 0.179 4.139 3.960 -0.000 0.000 0.214 29 G C 0.557 175.426 174.900 -0.051 0.000 1.136 29 G CA 0.084 45.161 45.100 -0.039 0.000 0.789 29 G HN 0.496 nan 8.290 nan 0.000 0.536 30 A N -0.097 122.678 122.820 -0.076 0.000 2.359 30 A HA 0.674 4.994 4.320 -0.000 0.000 0.303 30 A C -1.304 176.200 177.584 -0.133 0.000 1.066 30 A CA -0.405 51.564 52.037 -0.113 0.000 0.730 30 A CB 2.103 21.013 19.000 -0.150 0.000 1.211 30 A HN 0.271 nan 8.150 nan 0.000 0.439 31 V N 2.747 122.588 119.914 -0.122 0.000 2.531 31 V HA 0.558 4.678 4.120 -0.000 0.000 0.301 31 V C -0.481 175.530 176.094 -0.139 0.000 1.034 31 V CA -0.602 61.633 62.300 -0.108 0.000 0.865 31 V CB 1.521 33.331 31.823 -0.021 0.000 0.995 31 V HN 0.663 nan 8.190 nan 0.000 0.424 32 V N 4.024 123.819 119.914 -0.199 0.000 2.540 32 V HA 0.746 4.866 4.120 -0.000 0.000 0.302 32 V C 0.195 176.225 176.094 -0.106 0.000 1.035 32 V CA -0.266 61.887 62.300 -0.245 0.000 0.873 32 V CB 2.351 33.886 31.823 -0.480 0.000 0.992 32 V HN 1.053 nan 8.190 nan 0.000 0.428 33 T N 1.928 116.475 114.554 -0.012 0.000 2.908 33 T HA 0.794 5.144 4.350 -0.000 0.000 0.290 33 T C -1.139 173.604 174.700 0.071 0.000 1.034 33 T CA -0.593 61.489 62.100 -0.029 0.000 1.010 33 T CB 1.972 70.930 68.868 0.151 0.000 1.068 33 T HN 0.419 nan 8.240 nan 0.000 0.481 34 F N 1.216 121.071 119.950 -0.158 0.000 2.540 34 F HA 0.671 5.197 4.527 -0.000 0.000 0.317 34 F C -0.892 174.923 175.800 0.024 0.000 1.104 34 F CA -0.339 57.641 58.000 -0.033 0.000 0.913 34 F CB 2.342 41.321 39.000 -0.035 0.000 1.170 34 F HN 0.766 nan 8.300 nan 0.000 0.450 35 T N 4.181 118.221 114.554 -0.857 0.000 2.841 35 T HA 0.623 4.973 4.350 -0.000 0.000 0.285 35 T C -0.242 173.938 174.700 -0.867 0.000 0.991 35 T CA -0.699 61.142 62.100 -0.432 0.000 0.966 35 T CB 1.370 70.223 68.868 -0.025 0.000 0.962 35 T HN 0.895 nan 8.240 nan 0.000 0.438 36 G N 2.443 111.074 108.800 -0.282 0.000 2.379 36 G HA2 0.683 4.643 3.960 -0.000 0.000 0.327 36 G HA3 0.683 4.643 3.960 -0.000 0.000 0.327 36 G C -0.827 174.085 174.900 0.020 0.000 1.145 36 G CA -0.706 44.391 45.100 -0.005 0.000 0.905 36 G HN 0.550 nan 8.290 nan 0.000 0.466 37 K N 0.719 121.119 120.400 -0.000 0.000 2.295 37 K HA 0.530 4.850 4.320 -0.000 0.000 0.239 37 K C -0.326 176.261 176.600 -0.022 0.000 0.991 37 K CA -0.869 55.403 56.287 -0.025 0.000 0.845 37 K CB 2.701 35.175 32.500 -0.043 0.000 1.197 37 K HN 0.271 nan 8.250 nan 0.000 0.441 38 V N 3.416 123.308 119.914 -0.037 0.000 2.599 38 V HA 0.014 4.134 4.120 -0.000 0.000 0.300 38 V C 0.362 176.410 176.094 -0.077 0.000 1.034 38 V CA 0.211 62.483 62.300 -0.047 0.000 1.115 38 V CB -0.085 31.716 31.823 -0.036 0.000 0.934 38 V HN 0.586 nan 8.190 nan 0.000 0.485 39 R N 3.744 124.153 120.500 -0.151 0.000 2.720 39 R HA 0.381 4.721 4.340 -0.000 0.000 0.272 39 R C 0.926 177.076 176.300 -0.249 0.000 0.991 39 R CA -0.932 55.003 56.100 -0.276 0.000 1.010 39 R CB 0.417 30.337 30.300 -0.633 0.000 1.141 39 R HN 0.543 nan 8.270 nan 0.000 0.494 40 N N 1.411 119.995 118.700 -0.195 0.000 2.149 40 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 40 N C 1.506 176.988 175.510 -0.047 0.000 1.019 40 N CA 1.713 54.713 53.050 -0.083 0.000 0.857 40 N CB -0.215 38.256 38.487 -0.026 0.000 0.997 40 N HN 0.612 nan 8.380 nan 0.000 0.426 41 H N -0.702 118.381 119.070 0.022 0.000 2.524 41 H HA 0.146 4.702 4.556 -0.000 0.000 0.282 41 H C 1.070 176.409 175.328 0.018 0.000 1.016 41 H CA 1.041 57.100 56.048 0.019 0.000 1.270 41 H CB -1.086 28.688 29.762 0.020 0.000 1.394 41 H HN 0.294 nan 8.280 nan 0.000 0.568 42 N N 0.368 119.117 118.700 0.082 0.000 2.520 42 N HA 0.010 4.750 4.740 -0.000 0.000 0.185 42 N C -0.372 175.168 175.510 0.050 0.000 1.068 42 N CA 0.092 53.202 53.050 0.100 0.000 0.911 42 N CB 0.139 38.640 38.487 0.022 0.000 0.961 42 N HN 0.293 nan 8.380 nan 0.000 0.446 43 L N 1.337 122.577 121.223 0.030 0.000 2.281 43 L HA 0.301 4.641 4.340 -0.000 0.000 0.285 43 L C 1.207 178.092 176.870 0.026 0.000 1.074 43 L CA -0.875 53.971 54.840 0.010 0.000 0.817 43 L CB 0.873 42.930 42.059 -0.002 0.000 1.168 43 L HN 0.032 nan 8.230 nan 0.000 0.434 49 A N -0.956 121.642 122.820 -0.371 0.000 2.437 49 A HA 0.814 5.134 4.320 -0.000 0.000 0.292 49 A C -1.631 175.730 177.584 -0.371 0.000 1.173 49 A CA -0.557 51.107 52.037 -0.621 0.000 0.785 49 A CB 0.952 19.073 19.000 -1.465 0.000 1.351 49 A HN 0.530 nan 8.150 nan 0.000 0.431 50 L N 0.148 121.162 121.223 -0.348 0.000 2.325 50 L HA 0.674 5.013 4.340 -0.000 0.000 0.278 50 L C -0.248 176.503 176.870 -0.199 0.000 1.023 50 L CA 0.362 55.084 54.840 -0.196 0.000 0.811 50 L CB 2.031 44.011 42.059 -0.132 0.000 1.249 50 L HN 0.669 nan 8.230 nan 0.000 0.431 51 T N 5.463 119.945 114.554 -0.120 0.000 2.842 51 T HA 0.498 4.848 4.350 -0.000 0.000 0.308 51 T C -0.258 174.407 174.700 -0.058 0.000 1.041 51 T CA -0.317 61.728 62.100 -0.091 0.000 0.964 51 T CB 0.353 69.179 68.868 -0.070 0.000 0.972 51 T HN 0.320 nan 8.240 nan 0.000 0.460 52 L N 3.501 124.689 121.223 -0.059 0.000 2.292 52 L HA 0.514 4.854 4.340 -0.000 0.000 0.284 52 L C 0.591 177.390 176.870 -0.118 0.000 1.065 52 L CA -0.486 54.318 54.840 -0.061 0.000 0.806 52 L CB 1.205 43.270 42.059 0.009 0.000 1.175 52 L HN 0.575 nan 8.230 nan 0.000 0.431 53 E N 0.816 120.792 120.200 -0.373 0.000 2.316 53 E HA 0.552 4.901 4.350 -0.000 0.000 0.258 53 E C -1.428 174.676 176.600 -0.826 0.000 0.952 53 E CA -0.787 55.284 56.400 -0.548 0.000 0.818 53 E CB 2.467 31.765 29.700 -0.670 0.000 1.260 53 E HN 0.684 nan 8.360 nan 0.000 0.416 54 H N -1.850 116.708 119.070 -0.854 0.000 2.990 54 H HA 0.318 4.874 4.556 -0.000 0.000 0.336 54 H C -1.761 173.457 175.328 -0.182 0.000 1.306 54 H CA -0.988 54.652 56.048 -0.679 0.000 1.118 54 H CB 0.656 30.169 29.762 -0.415 0.000 1.856 54 H HN 0.408 nan 8.280 nan 0.000 0.538 55 Y N 2.822 122.978 120.300 -0.241 0.000 2.535 55 Y HA 0.360 4.910 4.550 -0.000 0.000 0.349 55 Y C -2.601 173.123 175.900 -0.293 0.000 0.992 55 Y CA -3.413 54.613 58.100 -0.124 0.000 1.248 55 Y CB 0.514 39.012 38.460 0.063 0.000 1.124 55 Y HN 0.545 nan 8.280 nan 0.000 0.520 56 P HA 0.139 nan 4.420 nan 0.000 0.264 56 P C 0.784 178.104 177.300 0.033 0.000 1.193 56 P CA 2.020 65.067 63.100 -0.088 0.000 0.763 56 P CB 0.761 32.423 31.700 -0.063 0.000 0.810 57 G N 3.191 112.006 108.800 0.026 0.000 3.329 57 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.220 57 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.220 57 G C 1.145 175.967 174.900 -0.130 0.000 1.358 57 G CA 0.322 45.401 45.100 -0.035 0.000 0.856 57 G HN 0.404 nan 8.290 nan 0.000 0.551 58 M N 1.117 120.527 119.600 -0.316 0.000 2.296 58 M HA 0.049 4.529 4.480 -0.000 0.000 0.265 58 M C 2.537 178.686 176.300 -0.252 0.000 1.064 58 M CA 2.224 57.260 55.300 -0.441 0.000 1.109 58 M CB -1.530 30.411 32.600 -1.098 0.000 1.396 58 M HN 0.417 nan 8.290 nan 0.000 0.430 59 T N 0.394 114.847 114.554 -0.169 0.000 2.770 59 T HA -0.107 4.242 4.350 -0.000 0.000 0.263 59 T C 1.708 176.363 174.700 -0.076 0.000 1.039 59 T CA 1.333 63.339 62.100 -0.156 0.000 1.142 59 T CB -0.015 68.730 68.868 -0.204 0.000 0.868 59 T HN 0.341 nan 8.240 nan 0.000 0.435 60 E N 1.014 121.202 120.200 -0.020 0.000 2.106 60 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 60 E C 2.134 178.733 176.600 -0.000 0.000 0.984 60 E CA 0.858 57.267 56.400 0.015 0.000 0.806 60 E CB -0.088 29.630 29.700 0.030 0.000 0.750 60 E HN 0.381 nan 8.360 nan 0.000 0.458 61 K N 0.477 120.856 120.400 -0.034 0.000 2.063 61 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 61 K C 2.083 178.669 176.600 -0.022 0.000 1.048 61 K CA 1.345 57.611 56.287 -0.036 0.000 0.928 61 K CB -0.156 32.301 32.500 -0.071 0.000 0.713 61 K HN 0.148 nan 8.250 nan 0.000 0.442 62 A N 1.281 124.080 122.820 -0.035 0.000 1.902 62 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 62 A C 2.130 179.733 177.584 0.031 0.000 1.181 62 A CA 1.339 53.371 52.037 -0.008 0.000 0.623 62 A CB -0.615 18.374 19.000 -0.019 0.000 0.818 62 A HN 0.324 nan 8.150 nan 0.000 0.443 63 L N -0.784 120.464 121.223 0.042 0.000 2.017 63 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 63 L C 3.116 180.030 176.870 0.073 0.000 1.073 63 L CA 1.168 56.055 54.840 0.077 0.000 0.745 63 L CB -0.606 41.513 42.059 0.100 0.000 0.894 63 L HN 0.440 nan 8.230 nan 0.000 0.432 64 A N -0.249 122.604 122.820 0.054 0.000 1.933 64 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 64 A C 2.167 179.785 177.584 0.058 0.000 1.175 64 A CA 1.725 53.794 52.037 0.054 0.000 0.628 64 A CB -0.418 18.604 19.000 0.037 0.000 0.814 64 A HN 0.468 nan 8.150 nan 0.000 0.444 65 E N -0.554 119.675 120.200 0.047 0.000 2.152 65 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 65 E C 1.823 178.470 176.600 0.078 0.000 0.983 65 E CA 0.795 57.223 56.400 0.047 0.000 0.818 65 E CB -0.196 29.520 29.700 0.026 0.000 0.758 65 E HN 0.707 nan 8.360 nan 0.000 0.467 66 I N 0.479 121.106 120.570 0.095 0.000 2.202 66 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 66 I C 2.295 178.547 176.117 0.224 0.000 1.091 66 I CA 0.807 62.195 61.300 0.147 0.000 1.368 66 I CB -0.165 37.901 38.000 0.111 0.000 1.058 66 I HN -0.012 nan 8.210 nan 0.000 0.410 67 V N 0.799 120.815 119.914 0.170 0.000 2.407 67 V HA -0.336 3.783 4.120 -0.000 0.000 0.248 67 V C 2.143 178.325 176.094 0.147 0.000 1.055 67 V CA 2.343 64.746 62.300 0.173 0.000 1.049 67 V CB -0.688 31.211 31.823 0.127 0.000 0.662 67 V HN 0.477 nan 8.190 nan 0.000 0.455 68 D N -0.052 120.413 120.400 0.107 0.000 2.097 68 D HA -0.231 4.409 4.640 -0.000 0.000 0.195 68 D C 2.134 178.466 176.300 0.053 0.000 0.989 68 D CA 1.464 55.505 54.000 0.069 0.000 0.827 68 D CB -0.078 40.750 40.800 0.047 0.000 0.966 68 D HN 0.414 nan 8.370 nan 0.000 0.456 69 E N 0.097 120.343 120.200 0.077 0.000 2.110 69 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 69 E C 1.818 178.387 176.600 -0.051 0.000 0.988 69 E CA 1.406 57.821 56.400 0.025 0.000 0.804 69 E CB -0.631 29.123 29.700 0.091 0.000 0.745 69 E HN 0.301 nan 8.360 nan 0.000 0.458 70 A N 0.719 123.612 122.820 0.121 0.000 1.933 70 A HA -0.181 4.138 4.320 -0.000 0.000 0.218 70 A C 2.225 179.887 177.584 0.130 0.000 1.175 70 A CA 1.659 53.800 52.037 0.174 0.000 0.628 70 A CB -0.440 18.801 19.000 0.403 0.000 0.814 70 A HN 0.225 nan 8.150 nan 0.000 0.444 71 R N -0.536 120.013 120.500 0.082 0.000 2.115 71 R HA -0.056 4.284 4.340 -0.000 0.000 0.226 71 R C 1.647 177.927 176.300 -0.033 0.000 1.100 71 R CA 1.083 57.213 56.100 0.051 0.000 0.980 71 R CB -0.321 30.008 30.300 0.048 0.000 0.875 71 R HN 0.485 nan 8.270 nan 0.000 0.445 72 N N 0.891 119.539 118.700 -0.086 0.000 2.205 72 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 72 N C 1.595 176.949 175.510 -0.260 0.000 1.015 72 N CA 1.342 54.304 53.050 -0.146 0.000 0.862 72 N CB -0.071 38.328 38.487 -0.147 0.000 0.986 72 N HN 0.277 nan 8.380 nan 0.000 0.429 73 R N -1.585 118.655 120.500 -0.434 0.000 2.090 73 R HA 0.109 4.448 4.340 -0.000 0.000 0.219 73 R C 0.244 176.100 176.300 -0.739 0.000 1.100 73 R CA 0.587 56.193 56.100 -0.823 0.000 0.991 73 R CB 0.267 29.556 30.300 -1.686 0.000 0.893 73 R HN 0.140 nan 8.270 nan 0.000 0.443 74 W N 1.555 122.795 121.300 -0.100 0.000 2.844 74 W HA 0.335 4.995 4.660 -0.000 0.000 0.340 74 W C -2.395 174.100 176.519 -0.041 0.000 1.093 74 W CA -2.796 54.513 57.345 -0.061 0.000 1.212 74 W CB 1.004 30.429 29.460 -0.058 0.000 1.422 74 W HN -0.193 nan 8.180 nan 0.000 0.515 75 P HA 0.190 nan 4.420 nan 0.000 0.260 75 P C -0.421 176.935 177.300 0.094 0.000 1.651 75 P CA 0.409 63.575 63.100 0.108 0.000 1.139 75 P CB 0.236 31.984 31.700 0.080 0.000 1.756 76 L N 2.050 123.323 121.223 0.084 0.000 2.334 76 L HA 0.584 4.924 4.340 -0.000 0.000 0.275 76 L C 1.498 178.376 176.870 0.013 0.000 1.036 76 L CA -0.536 54.334 54.840 0.050 0.000 0.807 76 L CB 1.652 43.757 42.059 0.077 0.000 1.231 76 L HN 0.276 nan 8.230 nan 0.000 0.438 77 G N 1.831 110.617 108.800 -0.023 0.000 3.411 77 G HA2 0.283 4.243 3.960 -0.000 0.000 0.186 77 G HA3 0.283 4.243 3.960 -0.000 0.000 0.186 77 G C 0.033 174.893 174.900 -0.065 0.000 1.766 77 G CA -0.603 44.464 45.100 -0.056 0.000 0.971 77 G HN 0.491 nan 8.290 nan 0.000 0.590 78 R N -0.884 119.529 120.500 -0.145 0.000 2.543 78 R HA 0.456 4.795 4.340 -0.000 0.000 0.277 78 R C -1.059 175.217 176.300 -0.040 0.000 1.074 78 R CA -0.062 55.943 56.100 -0.159 0.000 1.076 78 R CB 1.251 31.240 30.300 -0.518 0.000 0.993 78 R HN 0.126 nan 8.270 nan 0.000 0.459 79 V N 1.766 121.740 119.914 0.101 0.000 2.760 79 V HA 0.336 4.456 4.120 -0.000 0.000 0.309 79 V C -0.473 175.763 176.094 0.237 0.000 1.077 79 V CA -0.690 61.683 62.300 0.122 0.000 0.910 79 V CB 2.539 34.420 31.823 0.096 0.000 1.008 79 V HN 0.793 nan 8.190 nan 0.000 0.424 80 T N 3.466 118.126 114.554 0.177 0.000 2.848 80 T HA 0.653 5.003 4.350 -0.000 0.000 0.285 80 T C -0.879 173.860 174.700 0.066 0.000 0.995 80 T CA -0.437 61.771 62.100 0.181 0.000 0.970 80 T CB 1.722 70.777 68.868 0.312 0.000 0.976 80 T HN 0.364 nan 8.240 nan 0.000 0.441 81 V N 4.925 124.882 119.914 0.072 0.000 2.443 81 V HA 0.562 4.682 4.120 -0.000 0.000 0.293 81 V C -0.604 175.532 176.094 0.070 0.000 1.021 81 V CA -0.711 61.620 62.300 0.052 0.000 0.848 81 V CB 1.363 33.231 31.823 0.075 0.000 0.998 81 V HN 0.799 nan 8.190 nan 0.000 0.424 82 I N 4.705 125.299 120.570 0.041 0.000 2.465 82 I HA 0.551 4.721 4.170 -0.000 0.000 0.291 82 I C -0.749 175.385 176.117 0.029 0.000 1.014 82 I CA -0.488 60.806 61.300 -0.011 0.000 1.093 82 I CB 1.915 39.786 38.000 -0.216 0.000 1.267 82 I HN 0.597 nan 8.210 nan 0.000 0.431 83 H N 6.355 125.441 119.070 0.026 0.000 2.771 83 H HA 0.543 5.098 4.556 -0.000 0.000 0.361 83 H C -1.141 174.206 175.328 0.032 0.000 1.108 83 H CA -0.698 55.346 56.048 -0.006 0.000 1.201 83 H CB 2.308 31.973 29.762 -0.163 0.000 1.681 83 H HN 0.572 nan 8.280 nan 0.000 0.534 84 R N 3.275 123.678 120.500 -0.161 0.000 2.573 84 R HA 0.515 4.855 4.340 -0.000 0.000 0.272 84 R C 0.180 176.490 176.300 0.017 0.000 1.009 84 R CA -0.644 55.442 56.100 -0.024 0.000 1.059 84 R CB 1.556 31.820 30.300 -0.060 0.000 1.112 84 R HN 0.571 nan 8.270 nan 0.000 0.517 85 I N -2.791 117.797 120.570 0.029 0.000 3.457 85 I HA 0.821 4.991 4.170 -0.000 0.000 0.307 85 I C 0.365 176.483 176.117 0.002 0.000 1.138 85 I CA -0.846 60.477 61.300 0.037 0.000 0.974 85 I CB 1.750 39.772 38.000 0.037 0.000 1.324 85 I HN 0.730 nan 8.210 nan 0.000 0.485 86 G N 1.460 110.259 108.800 -0.002 0.000 2.584 86 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.229 86 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.229 86 G C -0.623 174.250 174.900 -0.046 0.000 1.320 86 G CA 0.219 45.312 45.100 -0.011 0.000 0.891 86 G HN 1.132 nan 8.290 nan 0.000 0.573 87 E N -0.166 120.006 120.200 -0.048 0.000 2.289 87 E HA 0.563 4.913 4.350 -0.000 0.000 0.278 87 E C -0.299 176.226 176.600 -0.125 0.000 1.032 87 E CA -0.359 55.968 56.400 -0.123 0.000 0.854 87 E CB 0.244 29.900 29.700 -0.073 0.000 1.046 87 E HN 0.501 nan 8.360 nan 0.000 0.409 88 L N 4.916 125.978 121.223 -0.268 0.000 2.470 88 L HA 0.451 4.791 4.340 -0.000 0.000 0.268 88 L C -1.291 175.414 176.870 -0.275 0.000 0.964 88 L CA -0.890 53.858 54.840 -0.154 0.000 0.839 88 L CB 1.257 43.253 42.059 -0.106 0.000 1.276 88 L HN 0.612 nan 8.230 nan 0.000 0.403 89 W N 2.572 123.837 121.300 -0.057 0.000 2.578 89 W HA 0.527 5.187 4.660 -0.000 0.000 0.346 89 W C -2.155 174.328 176.519 -0.060 0.000 1.075 89 W CA -2.102 55.213 57.345 -0.050 0.000 1.233 89 W CB 0.398 29.829 29.460 -0.049 0.000 1.358 89 W HN 0.145 nan 8.180 nan 0.000 0.574 90 P HA 0.020 nan 4.420 nan 0.000 0.259 90 P C 0.853 178.188 177.300 0.059 0.000 1.163 90 P CA 2.400 65.542 63.100 0.070 0.000 0.760 90 P CB 0.242 31.981 31.700 0.065 0.000 0.762 91 G N 2.370 111.175 108.800 0.008 0.000 2.258 91 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.233 91 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.233 91 G C -0.066 174.814 174.900 -0.034 0.000 1.006 91 G CA -0.254 44.837 45.100 -0.014 0.000 0.620 91 G HN 0.511 nan 8.290 nan 0.000 0.511 92 D N 2.005 122.396 120.400 -0.015 0.000 2.414 92 D HA 0.388 5.028 4.640 -0.000 0.000 0.242 92 D C 0.652 176.883 176.300 -0.114 0.000 1.129 92 D CA 0.299 54.259 54.000 -0.068 0.000 0.885 92 D CB 0.574 41.358 40.800 -0.026 0.000 1.198 92 D HN 0.545 nan 8.370 nan 0.000 0.437 93 E N 1.372 121.446 120.200 -0.210 0.000 2.223 93 E HA 0.171 4.521 4.350 -0.000 0.000 0.282 93 E C 0.940 177.386 176.600 -0.256 0.000 1.046 93 E CA -0.130 56.138 56.400 -0.220 0.000 0.857 93 E CB 1.073 30.557 29.700 -0.360 0.000 1.055 93 E HN 0.504 nan 8.360 nan 0.000 0.409 94 I N 0.330 120.871 120.570 -0.047 0.000 4.032 94 I HA 0.249 4.419 4.170 -0.000 0.000 0.313 94 I C 0.167 176.228 176.117 -0.093 0.000 1.272 94 I CA -0.091 61.144 61.300 -0.110 0.000 1.307 94 I CB 1.069 38.940 38.000 -0.215 0.000 1.155 94 I HN 0.216 nan 8.210 nan 0.000 0.431 95 V N 1.400 121.382 119.914 0.113 0.000 2.760 95 V HA 0.577 4.696 4.120 -0.000 0.000 0.309 95 V C -2.033 174.171 176.094 0.182 0.000 1.077 95 V CA -0.633 61.709 62.300 0.071 0.000 0.910 95 V CB 2.454 34.342 31.823 0.109 0.000 1.008 95 V HN 0.240 nan 8.190 nan 0.000 0.424 96 F N 6.362 126.180 119.950 -0.219 0.000 2.536 96 F HA 0.790 5.317 4.527 -0.000 0.000 0.322 96 F C -1.087 174.665 175.800 -0.080 0.000 1.144 96 F CA -0.567 57.282 58.000 -0.251 0.000 0.924 96 F CB 1.963 40.526 39.000 -0.728 0.000 1.181 96 F HN 0.330 nan 8.300 nan 0.000 0.438 97 V N 5.360 124.923 119.914 -0.586 0.000 2.444 97 V HA 0.790 4.910 4.120 -0.000 0.000 0.294 97 V C 0.026 175.673 176.094 -0.745 0.000 1.022 97 V CA -0.557 61.459 62.300 -0.474 0.000 0.850 97 V CB 1.462 33.210 31.823 -0.126 0.000 0.992 97 V HN 0.986 nan 8.190 nan 0.000 0.426 98 G N 3.289 111.727 108.800 -0.602 0.000 2.513 98 G HA2 0.708 4.668 3.960 -0.000 0.000 0.317 98 G HA3 0.708 4.668 3.960 -0.000 0.000 0.317 98 G C -1.552 173.264 174.900 -0.141 0.000 1.277 98 G CA -0.527 44.350 45.100 -0.371 0.000 0.955 98 G HN 0.559 nan 8.290 nan 0.000 0.484 99 V N 0.841 120.682 119.914 -0.122 0.000 2.971 99 V HA 0.817 4.937 4.120 -0.000 0.000 0.309 99 V C -0.009 176.014 176.094 -0.119 0.000 1.130 99 V CA -0.606 61.637 62.300 -0.094 0.000 0.964 99 V CB 2.569 34.334 31.823 -0.097 0.000 1.029 99 V HN 1.196 nan 8.190 nan 0.000 0.427 100 T N -0.032 114.460 114.554 -0.103 0.000 2.906 100 T HA 0.892 5.242 4.350 -0.000 0.000 0.295 100 T C -0.621 174.029 174.700 -0.084 0.000 1.075 100 T CA -0.728 61.301 62.100 -0.117 0.000 1.005 100 T CB 2.012 70.797 68.868 -0.138 0.000 1.136 100 T HN 0.875 nan 8.240 nan 0.000 0.498 101 S N -1.086 114.567 115.700 -0.078 0.000 2.611 101 S HA 0.646 5.116 4.470 -0.000 0.000 0.268 101 S C 0.926 175.514 174.600 -0.021 0.000 1.156 101 S CA -0.061 58.119 58.200 -0.033 0.000 0.817 101 S CB 0.896 64.083 63.200 -0.021 0.000 1.122 101 S HN 1.331 nan 8.310 nan 0.000 0.466 102 A N 0.842 123.673 122.820 0.019 0.000 2.067 102 A HA 0.214 4.534 4.320 -0.000 0.000 0.217 102 A C 0.622 178.259 177.584 0.088 0.000 1.156 102 A CA 1.327 53.387 52.037 0.037 0.000 0.683 102 A CB -0.598 18.429 19.000 0.045 0.000 0.808 102 A HN 0.826 nan 8.150 nan 0.000 0.455 103 H N -1.629 117.436 119.070 -0.009 0.000 2.690 103 H HA 0.498 5.054 4.556 -0.000 0.000 0.368 103 H C 1.250 176.570 175.328 -0.013 0.000 1.150 103 H CA -0.434 55.615 56.048 0.002 0.000 1.174 103 H CB 1.198 30.973 29.762 0.023 0.000 1.684 103 H HN 0.145 nan 8.280 nan 0.000 0.538 104 R N 1.598 121.769 120.500 -0.549 0.000 2.120 104 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 104 R C 1.313 177.588 176.300 -0.042 0.000 1.123 104 R CA 1.817 57.739 56.100 -0.297 0.000 0.975 104 R CB -0.402 29.762 30.300 -0.228 0.000 0.866 104 R HN 0.548 nan 8.270 nan 0.000 0.446 105 S N 0.694 116.459 115.700 0.108 0.000 2.368 105 S HA -0.101 4.369 4.470 -0.000 0.000 0.225 105 S C 2.074 176.722 174.600 0.080 0.000 1.030 105 S CA 1.319 59.654 58.200 0.225 0.000 0.999 105 S CB -0.337 63.049 63.200 0.311 0.000 0.844 105 S HN 0.386 nan 8.310 nan 0.000 0.459 106 S N 2.406 118.142 115.700 0.060 0.000 2.356 106 S HA 0.071 4.541 4.470 -0.000 0.000 0.223 106 S C 2.369 176.790 174.600 -0.299 0.000 1.032 106 S CA 1.115 59.237 58.200 -0.129 0.000 1.005 106 S CB -0.892 62.350 63.200 0.070 0.000 0.867 106 S HN 0.791 nan 8.310 nan 0.000 0.449 107 A N 0.583 123.288 122.820 -0.192 0.000 1.902 107 A HA -0.025 4.294 4.320 -0.000 0.000 0.217 107 A C 1.895 179.309 177.584 -0.284 0.000 1.181 107 A CA 1.248 53.129 52.037 -0.260 0.000 0.623 107 A CB -0.888 17.928 19.000 -0.305 0.000 0.818 107 A HN 0.507 nan 8.150 nan 0.000 0.443 108 F N 0.047 119.886 119.950 -0.185 0.000 2.146 108 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 108 F C 2.681 178.337 175.800 -0.241 0.000 1.096 108 F CA 1.277 59.181 58.000 -0.161 0.000 1.275 108 F CB 0.033 38.969 39.000 -0.106 0.000 1.008 108 F HN 0.183 nan 8.300 nan 0.000 0.480 109 E N 0.388 120.468 120.200 -0.199 0.000 2.031 109 E HA -0.216 4.133 4.350 -0.000 0.000 0.193 109 E C 2.418 178.566 176.600 -0.754 0.000 0.994 109 E CA 1.267 57.380 56.400 -0.478 0.000 0.800 109 E CB -0.794 28.451 29.700 -0.759 0.000 0.752 109 E HN 0.358 nan 8.360 nan 0.000 0.447 110 A N 1.163 123.352 122.820 -1.052 0.000 1.908 110 A HA -0.114 4.205 4.320 -0.000 0.000 0.218 110 A C 2.507 180.010 177.584 -0.135 0.000 1.181 110 A CA 2.127 53.773 52.037 -0.652 0.000 0.627 110 A CB -1.179 17.602 19.000 -0.366 0.000 0.818 110 A HN 0.348 nan 8.150 nan 0.000 0.445 111 G N -0.897 107.821 108.800 -0.136 0.000 2.440 111 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 111 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 111 G C 1.620 176.501 174.900 -0.031 0.000 1.154 111 G CA 1.076 46.142 45.100 -0.056 0.000 0.767 111 G HN 0.654 nan 8.290 nan 0.000 0.552 112 Q N -0.898 118.886 119.800 -0.027 0.000 2.079 112 Q HA -0.026 4.314 4.340 -0.000 0.000 0.200 112 Q C 2.224 178.260 176.000 0.060 0.000 0.974 112 Q CA 1.135 56.923 55.803 -0.026 0.000 0.840 112 Q CB -0.270 28.463 28.738 -0.008 0.000 0.898 112 Q HN 0.550 nan 8.270 nan 0.000 0.430 113 F N 1.142 121.097 119.950 0.008 0.000 2.134 113 F HA -0.189 4.337 4.527 -0.000 0.000 0.299 113 F C 1.820 177.760 175.800 0.234 0.000 1.097 113 F CA 1.265 59.393 58.000 0.213 0.000 1.264 113 F CB -0.019 39.190 39.000 0.349 0.000 1.001 113 F HN -0.052 nan 8.300 nan 0.000 0.479 114 I N -0.432 120.280 120.570 0.236 0.000 2.252 114 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 114 I C 2.362 178.475 176.117 -0.006 0.000 1.102 114 I CA 0.784 62.153 61.300 0.116 0.000 1.385 114 I CB -0.425 37.670 38.000 0.159 0.000 1.064 114 I HN 0.192 nan 8.210 nan 0.000 0.414 115 M N 0.168 119.738 119.600 -0.051 0.000 2.067 115 M HA -0.220 4.259 4.480 -0.000 0.000 0.260 115 M C 1.949 178.158 176.300 -0.152 0.000 1.069 115 M CA 1.879 57.106 55.300 -0.122 0.000 1.117 115 M CB -1.236 31.196 32.600 -0.280 0.000 1.334 115 M HN 0.177 nan 8.290 nan 0.000 0.407 116 D N -0.716 119.566 120.400 -0.197 0.000 2.104 116 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 116 D C 1.989 178.023 176.300 -0.444 0.000 0.994 116 D CA 1.491 55.303 54.000 -0.314 0.000 0.830 116 D CB -0.428 40.161 40.800 -0.351 0.000 0.959 116 D HN 0.376 nan 8.370 nan 0.000 0.452 117 Y N 0.561 120.689 120.300 -0.288 0.000 2.286 117 Y HA -0.048 4.502 4.550 -0.000 0.000 0.293 117 Y C 2.229 178.051 175.900 -0.129 0.000 1.124 117 Y CA 0.519 58.449 58.100 -0.283 0.000 1.178 117 Y CB -0.521 37.602 38.460 -0.560 0.000 1.010 117 Y HN -0.022 nan 8.280 nan 0.000 0.536 118 L N -0.419 120.812 121.223 0.012 0.000 2.083 118 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 118 L C 1.752 178.660 176.870 0.063 0.000 1.083 118 L CA 1.759 56.638 54.840 0.065 0.000 0.752 118 L CB -0.750 41.361 42.059 0.085 0.000 0.899 118 L HN -0.176 nan 8.230 nan 0.000 0.433 119 K N 0.370 120.768 120.400 -0.003 0.000 2.155 119 K HA 0.015 4.334 4.320 -0.000 0.000 0.203 119 K C 2.063 178.670 176.600 0.012 0.000 1.052 119 K CA 1.603 57.895 56.287 0.007 0.000 0.948 119 K CB -0.710 31.772 32.500 -0.029 0.000 0.728 119 K HN 0.742 nan 8.250 nan 0.000 0.448 120 T N -1.991 112.539 114.554 -0.040 0.000 3.044 120 T HA 0.190 4.540 4.350 -0.000 0.000 0.250 120 T C 1.485 176.206 174.700 0.034 0.000 1.081 120 T CA -0.091 61.992 62.100 -0.029 0.000 1.040 120 T CB 0.338 69.129 68.868 -0.127 0.000 0.962 120 T HN -0.041 nan 8.240 nan 0.000 0.506 121 R N 0.545 121.085 120.500 0.067 0.000 2.576 121 R HA 0.530 4.870 4.340 -0.000 0.000 0.237 121 R C 0.733 177.091 176.300 0.097 0.000 0.917 121 R CA 0.283 56.439 56.100 0.093 0.000 1.002 121 R CB 0.014 30.387 30.300 0.122 0.000 1.428 121 R HN 0.417 nan 8.270 nan 0.000 0.603 122 A N 3.912 126.804 122.820 0.120 0.000 2.388 122 A HA 0.452 4.771 4.320 -0.000 0.000 0.257 122 A C -2.117 175.518 177.584 0.084 0.000 1.095 122 A CA -1.099 50.997 52.037 0.098 0.000 0.791 122 A CB -0.073 19.032 19.000 0.174 0.000 1.029 122 A HN -0.123 nan 8.150 nan 0.000 0.489 123 P HA 0.347 nan 4.420 nan 0.000 0.263 123 P C -1.199 176.028 177.300 -0.121 0.000 1.601 123 P CA 0.637 63.800 63.100 0.105 0.000 1.161 123 P CB -0.558 31.263 31.700 0.202 0.000 1.730 124 F N 3.030 123.116 119.950 0.227 0.000 2.576 124 F HA 0.694 5.221 4.527 -0.000 0.000 0.313 124 F C -0.273 175.676 175.800 0.249 0.000 1.078 124 F CA -0.437 57.577 58.000 0.025 0.000 0.921 124 F CB 1.845 40.770 39.000 -0.125 0.000 1.232 124 F HN 0.266 nan 8.300 nan 0.000 0.459 125 W N 0.886 122.331 121.300 0.242 0.000 3.137 125 W HA 0.709 5.369 4.660 -0.000 0.000 0.324 125 W C -2.101 174.493 176.519 0.125 0.000 1.253 125 W CA -1.493 55.939 57.345 0.145 0.000 1.183 125 W CB 0.673 30.185 29.460 0.086 0.000 1.424 125 W HN 0.273 nan 8.180 nan 0.000 0.566 126 K N 1.787 122.354 120.400 0.277 0.000 2.270 126 K HA 0.219 4.538 4.320 -0.000 0.000 0.276 126 K C 0.272 177.020 176.600 0.246 0.000 1.023 126 K CA -0.775 55.607 56.287 0.159 0.000 0.955 126 K CB 0.855 33.427 32.500 0.120 0.000 0.975 126 K HN 0.498 nan 8.250 nan 0.000 0.471 127 R N 3.137 123.719 120.500 0.136 0.000 2.543 127 R HA -0.079 4.261 4.340 -0.000 0.000 0.348 127 R C -0.292 176.104 176.300 0.159 0.000 0.981 127 R CA 0.764 56.965 56.100 0.168 0.000 1.019 127 R CB 0.081 30.427 30.300 0.076 0.000 0.944 127 R HN 0.567 nan 8.270 nan 0.000 0.425 128 E N 0.000 120.327 120.200 0.211 0.000 2.725 128 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 128 E CA 0.000 56.470 56.400 0.117 0.000 0.976 128 E CB 0.000 29.742 29.700 0.069 0.000 0.812 128 E HN 0.000 nan 8.360 nan 0.000 0.440