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 2qg9_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIAH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.640 32.600 0.066 0.000 1.302 2 T N -1.134 113.442 114.554 0.037 0.000 3.032 2 T HA 0.439 4.789 4.350 -0.000 0.000 0.312 2 T C -1.028 173.733 174.700 0.101 0.000 1.078 2 T CA -0.566 61.565 62.100 0.053 0.000 1.028 2 T CB 1.893 70.757 68.868 -0.006 0.000 1.091 2 T HN 0.380 nan 8.240 nan 0.000 0.457 3 H N 2.552 121.619 119.070 -0.004 0.000 2.572 3 H HA 0.192 4.748 4.556 -0.000 0.000 0.248 3 H C -0.658 174.671 175.328 0.000 0.000 1.397 3 H CA -0.480 55.567 56.048 -0.001 0.000 1.319 3 H CB 0.600 30.365 29.762 0.005 0.000 1.452 3 H HN 0.625 nan 8.280 nan 0.000 0.535 4 D N 2.428 122.819 120.400 -0.015 0.000 2.455 4 D HA -0.051 4.589 4.640 -0.000 0.000 0.234 4 D C 0.089 176.374 176.300 -0.025 0.000 1.224 4 D CA -0.118 53.877 54.000 -0.009 0.000 0.999 4 D CB -0.010 40.776 40.800 -0.024 0.000 1.072 4 D HN 0.298 nan 8.370 nan 0.000 0.514 5 N N 2.988 121.702 118.700 0.022 0.000 2.683 5 N HA 0.078 4.818 4.740 -0.000 0.000 0.256 5 N C 0.126 175.643 175.510 0.012 0.000 1.270 5 N CA 0.110 53.174 53.050 0.024 0.000 0.954 5 N CB 0.399 38.935 38.487 0.083 0.000 1.289 5 N HN 0.309 nan 8.380 nan 0.000 0.508 6 K N -0.845 119.553 120.400 -0.002 0.000 2.511 6 K HA 0.370 4.690 4.320 -0.000 0.000 0.206 6 K C -0.209 176.384 176.600 -0.011 0.000 1.333 6 K CA 0.391 56.677 56.287 -0.002 0.000 0.957 6 K CB 1.121 33.621 32.500 0.000 0.000 1.172 6 K HN 0.003 nan 8.250 nan 0.000 0.547 7 L N 2.432 123.642 121.223 -0.022 0.000 2.472 7 L HA 0.295 4.634 4.340 -0.000 0.000 0.256 7 L C -1.255 175.582 176.870 -0.055 0.000 1.560 7 L CA -0.668 54.154 54.840 -0.030 0.000 0.805 7 L CB 1.168 43.212 42.059 -0.025 0.000 1.017 7 L HN -0.058 nan 8.230 nan 0.000 0.519 8 Q N 0.292 120.050 119.800 -0.070 0.000 2.428 8 Q HA 0.168 4.508 4.340 -0.000 0.000 0.276 8 Q C -0.007 175.902 176.000 -0.152 0.000 1.059 8 Q CA 0.095 55.814 55.803 -0.140 0.000 0.923 8 Q CB 0.665 29.323 28.738 -0.134 0.000 1.283 8 Q HN 0.171 nan 8.270 nan 0.000 0.447 9 V N 2.364 122.135 119.914 -0.239 0.000 2.488 9 V HA 0.039 4.159 4.120 -0.000 0.000 0.277 9 V C 0.487 176.502 176.094 -0.131 0.000 1.046 9 V CA -0.568 61.631 62.300 -0.169 0.000 0.986 9 V CB 0.960 32.682 31.823 -0.168 0.000 0.989 9 V HN 0.708 nan 8.190 nan 0.000 0.475 10 E N 4.477 124.632 120.200 -0.075 0.000 2.414 10 E HA 0.250 4.599 4.350 -0.000 0.000 0.263 10 E C -0.262 176.317 176.600 -0.035 0.000 1.000 10 E CA -0.189 56.186 56.400 -0.041 0.000 0.914 10 E CB 1.419 31.099 29.700 -0.032 0.000 0.948 10 E HN 0.740 nan 8.360 nan 0.000 0.444 11 A N 5.264 128.082 122.820 -0.004 0.000 2.288 11 A HA 0.471 4.791 4.320 -0.000 0.000 0.320 11 A C -0.193 177.326 177.584 -0.109 0.000 1.217 11 A CA -0.835 51.190 52.037 -0.021 0.000 0.840 11 A CB 0.096 19.139 19.000 0.072 0.000 1.179 11 A HN 0.593 nan 8.150 nan 0.000 0.504 12 I N 0.504 120.979 120.570 -0.159 0.000 2.396 12 I HA 0.376 4.546 4.170 -0.000 0.000 0.292 12 I C 1.179 177.073 176.117 -0.371 0.000 0.999 12 I CA -0.506 60.664 61.300 -0.216 0.000 1.310 12 I CB 0.880 38.786 38.000 -0.157 0.000 1.404 12 I HN 0.780 nan 8.210 nan 0.000 0.496 13 K N 4.308 124.405 120.400 -0.505 0.000 2.074 13 K HA -0.089 4.230 4.320 -0.000 0.000 0.209 13 K C 0.674 177.094 176.600 -0.300 0.000 1.048 13 K CA 1.431 57.323 56.287 -0.658 0.000 0.926 13 K CB 0.225 32.465 32.500 -0.435 0.000 0.713 13 K HN 0.829 nan 8.250 nan 0.000 0.444 14 R N -2.186 118.207 120.500 -0.179 0.000 2.690 14 R HA 0.314 4.654 4.340 -0.000 0.000 0.269 14 R C -0.870 175.325 176.300 -0.175 0.000 1.037 14 R CA 0.144 56.197 56.100 -0.078 0.000 0.877 14 R CB 1.278 31.616 30.300 0.063 0.000 1.255 14 R HN 0.309 nan 8.270 nan 0.000 0.467 15 G N 0.381 108.979 108.800 -0.338 0.000 2.350 15 G HA2 0.049 4.009 3.960 -0.000 0.000 0.085 15 G HA3 0.049 4.009 3.960 -0.000 0.000 0.085 15 G C -1.496 173.041 174.900 -0.606 0.000 1.159 15 G CA -0.011 44.730 45.100 -0.599 0.000 1.146 15 G HN 0.614 nan 8.290 nan 0.000 0.449 16 T N 0.330 114.665 114.554 -0.364 0.000 3.293 16 T HA 0.548 4.898 4.350 -0.000 0.000 0.320 16 T C -1.020 173.587 174.700 -0.155 0.000 0.995 16 T CA -0.247 61.708 62.100 -0.242 0.000 1.041 16 T CB 1.941 70.670 68.868 -0.231 0.000 1.058 16 T HN 0.835 nan 8.240 nan 0.000 0.453 17 V N 4.983 124.832 119.914 -0.109 0.000 2.370 17 V HA 0.485 4.605 4.120 -0.000 0.000 0.279 17 V C -0.047 176.008 176.094 -0.064 0.000 1.029 17 V CA -0.666 61.584 62.300 -0.083 0.000 0.870 17 V CB 1.206 32.989 31.823 -0.065 0.000 0.984 17 V HN 0.794 nan 8.190 nan 0.000 0.451 18 I N 5.321 125.851 120.570 -0.066 0.000 2.347 18 I HA 0.561 4.731 4.170 -0.000 0.000 0.283 18 I C 0.512 176.606 176.117 -0.038 0.000 1.058 18 I CA -0.028 61.242 61.300 -0.050 0.000 1.202 18 I CB 0.966 38.926 38.000 -0.067 0.000 1.386 18 I HN 0.659 nan 8.210 nan 0.000 0.475 19 A N 5.127 127.931 122.820 -0.026 0.000 2.325 19 A HA 0.697 5.017 4.320 -0.000 0.000 0.333 19 A C -0.202 177.400 177.584 0.031 0.000 1.155 19 A CA -0.283 51.716 52.037 -0.063 0.000 0.814 19 A CB 0.466 19.387 19.000 -0.133 0.000 1.206 19 A HN 0.760 nan 8.150 nan 0.000 0.482 20 H N -0.119 118.952 119.070 0.002 0.000 3.359 20 H HA -0.108 4.448 4.556 -0.000 0.000 0.377 20 H C -1.119 174.216 175.328 0.012 0.000 1.264 20 H CA 0.843 56.895 56.048 0.008 0.000 1.271 20 H CB -1.389 28.378 29.762 0.007 0.000 1.531 20 H HN 0.628 nan 8.280 nan 0.000 0.437 21 I N 3.032 123.668 120.570 0.110 0.000 2.582 21 I HA 0.314 4.484 4.170 -0.000 0.000 0.292 21 I C -2.116 174.052 176.117 0.084 0.000 1.066 21 I CA -1.896 59.456 61.300 0.087 0.000 1.053 21 I CB 2.878 40.914 38.000 0.061 0.000 1.241 21 I HN 0.003 nan 8.210 nan 0.000 0.421 22 P HA 0.123 nan 4.420 nan 0.000 0.272 22 P C -0.373 176.968 177.300 0.068 0.000 1.230 22 P CA -0.197 62.947 63.100 0.073 0.000 0.788 22 P CB 0.822 32.565 31.700 0.072 0.000 0.949 23 A N 2.349 125.202 122.820 0.056 0.000 2.492 23 A HA 0.002 4.322 4.320 -0.000 0.000 0.236 23 A C 0.976 178.594 177.584 0.057 0.000 1.078 23 A CA 0.336 52.403 52.037 0.049 0.000 0.773 23 A CB -0.611 18.410 19.000 0.035 0.000 1.023 23 A HN 0.651 nan 8.150 nan 0.000 0.504 24 Q N -1.281 118.553 119.800 0.056 0.000 2.362 24 Q HA -0.203 4.137 4.340 -0.000 0.000 0.220 24 Q C 0.797 176.850 176.000 0.088 0.000 0.713 24 Q CA 1.637 57.477 55.803 0.062 0.000 1.345 24 Q CB -1.775 26.988 28.738 0.042 0.000 1.570 24 Q HN 0.773 nan 8.270 nan 0.000 0.701 25 I N -1.658 118.969 120.570 0.095 0.000 2.810 25 I HA 0.029 4.198 4.170 -0.000 0.000 0.262 25 I C 2.410 178.587 176.117 0.099 0.000 1.131 25 I CA 1.405 62.768 61.300 0.106 0.000 1.453 25 I CB -1.321 36.756 38.000 0.129 0.000 1.161 25 I HN 0.239 nan 8.210 nan 0.000 0.444 26 G N 1.367 110.224 108.800 0.095 0.000 2.574 26 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.220 26 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.220 26 G C 1.753 176.711 174.900 0.097 0.000 1.173 26 G CA 1.126 46.275 45.100 0.081 0.000 0.772 26 G HN 0.311 nan 8.290 nan 0.000 0.585 27 F N 1.304 121.255 119.950 0.003 0.000 2.128 27 F HA 0.094 4.621 4.527 -0.000 0.000 0.295 27 F C 2.690 178.483 175.800 -0.011 0.000 1.100 27 F CA 1.911 59.909 58.000 -0.004 0.000 1.260 27 F CB -0.121 38.874 39.000 -0.009 0.000 1.009 27 F HN 0.086 nan 8.300 nan 0.000 0.476 28 K N 0.479 121.007 120.400 0.213 0.000 2.127 28 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 28 K C 1.951 178.523 176.600 -0.047 0.000 1.047 28 K CA 1.811 58.136 56.287 0.063 0.000 0.927 28 K CB -0.339 32.164 32.500 0.004 0.000 0.716 28 K HN 0.375 nan 8.250 nan 0.000 0.450 29 L N 0.709 121.946 121.223 0.024 0.000 2.023 29 L HA -0.175 4.165 4.340 -0.000 0.000 0.205 29 L C 2.464 179.388 176.870 0.090 0.000 1.073 29 L CA 1.014 55.955 54.840 0.169 0.000 0.745 29 L CB -0.826 41.312 42.059 0.131 0.000 0.900 29 L HN 0.236 nan 8.230 nan 0.000 0.435 30 L N -0.073 121.082 121.223 -0.114 0.000 2.123 30 L HA -0.291 4.049 4.340 -0.000 0.000 0.217 30 L C 2.660 179.400 176.870 -0.217 0.000 1.081 30 L CA 1.773 56.468 54.840 -0.243 0.000 0.772 30 L CB -0.985 40.741 42.059 -0.555 0.000 0.890 30 L HN 0.371 nan 8.230 nan 0.000 0.437 31 S N -0.096 115.459 115.700 -0.241 0.000 2.324 31 S HA -0.006 4.464 4.470 -0.000 0.000 0.210 31 S C 1.928 176.422 174.600 -0.176 0.000 1.027 31 S CA 0.296 58.389 58.200 -0.178 0.000 0.945 31 S CB -0.721 62.401 63.200 -0.132 0.000 0.908 31 S HN 0.227 nan 8.310 nan 0.000 0.496 32 L N 0.097 121.157 121.223 -0.272 0.000 2.123 32 L HA -0.215 4.125 4.340 -0.000 0.000 0.217 32 L C 1.806 178.212 176.870 -0.772 0.000 1.081 32 L CA 1.857 56.349 54.840 -0.581 0.000 0.772 32 L CB -0.497 41.029 42.059 -0.888 0.000 0.890 32 L HN 0.328 nan 8.230 nan 0.000 0.437 33 F N -1.972 117.925 119.950 -0.089 0.000 2.728 33 F HA 0.206 4.733 4.527 -0.000 0.000 0.314 33 F C 0.543 176.309 175.800 -0.055 0.000 1.094 33 F CA -0.576 57.394 58.000 -0.051 0.000 1.217 33 F CB 0.244 39.219 39.000 -0.041 0.000 1.056 33 F HN -0.226 nan 8.300 nan 0.000 0.577 34 K N 1.318 121.752 120.400 0.056 0.000 4.823 34 K HA -0.159 4.161 4.320 -0.000 0.000 0.357 34 K C -0.100 176.510 176.600 0.017 0.000 1.055 34 K CA 0.039 56.329 56.287 0.005 0.000 1.110 34 K CB -1.670 30.829 32.500 -0.002 0.000 1.617 34 K HN 0.311 nan 8.250 nan 0.000 0.424 35 L N -0.267 120.949 121.223 -0.012 0.000 2.556 35 L HA 0.010 4.350 4.340 -0.000 0.000 0.226 35 L C 2.366 179.203 176.870 -0.055 0.000 1.089 35 L CA 0.819 55.641 54.840 -0.030 0.000 0.864 35 L CB 0.088 42.121 42.059 -0.042 0.000 1.067 35 L HN 0.629 nan 8.230 nan 0.000 0.477 36 T N -3.518 110.992 114.554 -0.074 0.000 3.067 36 T HA -0.006 4.344 4.350 -0.000 0.000 0.261 36 T C 0.977 175.649 174.700 -0.046 0.000 1.110 36 T CA 0.206 62.264 62.100 -0.071 0.000 1.113 36 T CB -0.251 68.561 68.868 -0.094 0.000 0.917 36 T HN 0.252 nan 8.240 nan 0.000 0.499 37 E N 2.091 122.268 120.200 -0.039 0.000 2.467 37 E HA 0.249 4.599 4.350 -0.000 0.000 0.321 37 E C -0.213 176.377 176.600 -0.017 0.000 1.388 37 E CA -0.197 56.188 56.400 -0.024 0.000 1.508 37 E CB -0.174 29.514 29.700 -0.019 0.000 1.250 37 E HN 0.405 nan 8.360 nan 0.000 0.500 38 T N -0.214 114.327 114.554 -0.021 0.000 2.830 38 T HA 0.050 4.400 4.350 -0.000 0.000 0.322 38 T C -0.938 173.751 174.700 -0.019 0.000 1.501 38 T CA -0.874 61.215 62.100 -0.017 0.000 1.036 38 T CB 1.287 70.141 68.868 -0.022 0.000 1.379 38 T HN 0.251 nan 8.240 nan 0.000 0.493 39 D N 1.699 122.091 120.400 -0.015 0.000 2.427 39 D HA 0.125 4.765 4.640 -0.000 0.000 0.224 39 D C 0.328 176.618 176.300 -0.016 0.000 1.157 39 D CA -0.451 53.541 54.000 -0.013 0.000 0.828 39 D CB 0.569 41.364 40.800 -0.008 0.000 0.974 39 D HN 0.240 nan 8.370 nan 0.000 0.498 40 Q N 1.021 120.807 119.800 -0.023 0.000 2.237 40 Q HA 0.285 4.625 4.340 -0.000 0.000 0.219 40 Q C -0.134 175.845 176.000 -0.035 0.000 0.999 40 Q CA -0.470 55.315 55.803 -0.030 0.000 0.959 40 Q CB 1.501 30.215 28.738 -0.040 0.000 1.173 40 Q HN 0.102 nan 8.270 nan 0.000 0.527 41 R N 1.011 121.486 120.500 -0.041 0.000 2.248 41 R HA 0.298 4.638 4.340 -0.000 0.000 0.337 41 R C -0.531 175.737 176.300 -0.054 0.000 1.085 41 R CA 0.006 56.081 56.100 -0.042 0.000 0.934 41 R CB -0.154 30.121 30.300 -0.041 0.000 1.034 41 R HN 0.337 nan 8.270 nan 0.000 0.465 42 I N 1.485 122.026 120.570 -0.048 0.000 2.607 42 I HA 0.327 4.497 4.170 -0.000 0.000 0.305 42 I C 0.075 176.164 176.117 -0.046 0.000 0.995 42 I CA -0.361 60.906 61.300 -0.055 0.000 1.148 42 I CB 2.430 40.397 38.000 -0.056 0.000 1.323 42 I HN 0.383 nan 8.210 nan 0.000 0.461 43 T N 5.755 120.279 114.554 -0.050 0.000 2.890 43 T HA 0.554 4.903 4.350 -0.000 0.000 0.295 43 T C -0.594 174.086 174.700 -0.034 0.000 0.993 43 T CA -0.289 61.787 62.100 -0.040 0.000 0.979 43 T CB 0.752 69.592 68.868 -0.047 0.000 0.967 43 T HN 0.177 nan 8.240 nan 0.000 0.441 44 I N 3.105 123.665 120.570 -0.017 0.000 2.390 44 I HA 0.479 4.649 4.170 -0.000 0.000 0.283 44 I C 0.691 176.811 176.117 0.005 0.000 1.016 44 I CA -0.654 60.645 61.300 -0.001 0.000 1.151 44 I CB 0.852 38.867 38.000 0.026 0.000 1.293 44 I HN 0.698 nan 8.210 nan 0.000 0.458 45 G N 7.331 116.129 108.800 -0.004 0.000 2.368 45 G HA2 0.733 4.693 3.960 -0.000 0.000 0.320 45 G HA3 0.733 4.693 3.960 -0.000 0.000 0.320 45 G C -0.824 174.079 174.900 0.005 0.000 1.158 45 G CA -0.407 44.689 45.100 -0.007 0.000 0.912 45 G HN 0.473 nan 8.290 nan 0.000 0.456 46 L N 1.898 123.129 121.223 0.013 0.000 2.401 46 L HA 0.496 4.835 4.340 -0.000 0.000 0.266 46 L C -0.235 176.643 176.870 0.013 0.000 0.991 46 L CA -1.199 53.655 54.840 0.023 0.000 0.818 46 L CB 2.071 44.156 42.059 0.045 0.000 1.321 46 L HN 0.541 nan 8.230 nan 0.000 0.413 47 N N 2.598 121.307 118.700 0.015 0.000 2.688 47 N HA -0.127 4.613 4.740 -0.000 0.000 0.261 47 N C -1.258 174.255 175.510 0.005 0.000 1.116 47 N CA 0.567 53.623 53.050 0.011 0.000 0.689 47 N CB -0.782 37.709 38.487 0.007 0.000 0.882 47 N HN 0.478 nan 8.380 nan 0.000 0.554 48 L N 1.083 122.308 121.223 0.002 0.000 2.322 48 L HA 0.533 4.873 4.340 -0.000 0.000 0.279 48 L C -1.724 175.146 176.870 0.001 0.000 1.036 48 L CA -1.790 53.046 54.840 -0.007 0.000 0.807 48 L CB 1.446 43.491 42.059 -0.024 0.000 1.226 48 L HN -0.053 nan 8.230 nan 0.000 0.433 49 P HA 0.102 nan 4.420 nan 0.000 0.275 49 P C -0.939 176.370 177.300 0.015 0.000 1.276 49 P CA -0.137 62.969 63.100 0.010 0.000 0.782 49 P CB 0.929 32.633 31.700 0.008 0.000 0.851 50 S N 2.608 118.326 115.700 0.030 0.000 2.779 50 S HA 0.375 4.844 4.470 -0.000 0.000 0.293 50 S C 1.511 176.145 174.600 0.057 0.000 1.150 50 S CA -0.436 57.796 58.200 0.053 0.000 1.057 50 S CB 1.466 64.715 63.200 0.081 0.000 1.021 50 S HN 0.515 nan 8.310 nan 0.000 0.485 51 G N 2.260 111.090 108.800 0.050 0.000 2.499 51 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.221 51 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.221 51 G C 1.115 176.040 174.900 0.041 0.000 1.109 51 G CA 1.025 46.149 45.100 0.040 0.000 0.749 51 G HN 0.816 nan 8.290 nan 0.000 0.568 52 E N -0.309 119.925 120.200 0.057 0.000 2.435 52 E HA 0.050 4.400 4.350 -0.000 0.000 0.195 52 E C 1.689 178.317 176.600 0.048 0.000 1.029 52 E CA 0.736 57.164 56.400 0.045 0.000 0.865 52 E CB -0.214 29.515 29.700 0.048 0.000 0.833 52 E HN 0.686 nan 8.360 nan 0.000 0.510 53 M N -2.742 116.899 119.600 0.067 0.000 4.510 53 M HA 0.434 4.914 4.480 -0.000 0.000 0.567 53 M C 0.843 177.176 176.300 0.055 0.000 2.034 53 M CA -0.123 55.216 55.300 0.065 0.000 0.564 53 M CB 1.041 33.698 32.600 0.095 0.000 1.478 53 M HN 0.016 nan 8.290 nan 0.000 0.607 54 G N 2.802 111.628 108.800 0.043 0.000 4.297 54 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.359 54 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.359 54 G C 0.162 175.080 174.900 0.031 0.000 1.454 54 G CA 1.212 46.331 45.100 0.033 0.000 1.272 54 G HN 0.559 nan 8.290 nan 0.000 0.797 55 R N 0.813 121.332 120.500 0.032 0.000 2.445 55 R HA 0.643 4.983 4.340 -0.000 0.000 0.308 55 R C 0.061 176.383 176.300 0.036 0.000 0.961 55 R CA -0.392 55.724 56.100 0.027 0.000 0.862 55 R CB 1.784 32.098 30.300 0.022 0.000 1.144 55 R HN 0.583 nan 8.270 nan 0.000 0.447 56 K N 1.997 122.413 120.400 0.026 0.000 2.318 56 K HA 0.357 4.677 4.320 -0.000 0.000 0.249 56 K C -1.178 175.429 176.600 0.012 0.000 0.942 56 K CA -0.715 55.588 56.287 0.027 0.000 0.808 56 K CB 1.703 34.202 32.500 -0.001 0.000 1.189 56 K HN 0.392 nan 8.250 nan 0.000 0.428 57 D N 2.031 122.444 120.400 0.021 0.000 2.217 57 D HA 0.470 5.110 4.640 -0.000 0.000 0.248 57 D C -1.083 175.213 176.300 -0.007 0.000 1.008 57 D CA -0.282 53.729 54.000 0.019 0.000 0.914 57 D CB 1.385 42.210 40.800 0.042 0.000 1.182 57 D HN 0.385 nan 8.370 nan 0.000 0.451 58 L N 2.095 123.309 121.223 -0.016 0.000 2.464 58 L HA 0.525 4.865 4.340 -0.000 0.000 0.266 58 L C -1.546 175.302 176.870 -0.036 0.000 0.965 58 L CA -0.572 54.245 54.840 -0.039 0.000 0.833 58 L CB 1.365 43.389 42.059 -0.059 0.000 1.296 58 L HN 0.395 nan 8.230 nan 0.000 0.405 59 I N 4.453 124.995 120.570 -0.048 0.000 2.521 59 I HA 0.332 4.501 4.170 -0.000 0.000 0.277 59 I C -0.579 175.495 176.117 -0.073 0.000 1.054 59 I CA -0.608 60.658 61.300 -0.057 0.000 1.117 59 I CB 1.410 39.372 38.000 -0.063 0.000 1.217 59 I HN 0.439 nan 8.210 nan 0.000 0.469 60 K N 6.679 127.036 120.400 -0.073 0.000 2.144 60 K HA 0.753 5.073 4.320 -0.000 0.000 0.270 60 K C -0.702 175.839 176.600 -0.098 0.000 1.005 60 K CA -0.462 55.772 56.287 -0.088 0.000 0.932 60 K CB 1.911 34.363 32.500 -0.081 0.000 1.021 60 K HN 0.478 nan 8.250 nan 0.000 0.462 61 I N 1.616 122.110 120.570 -0.126 0.000 2.586 61 I HA 0.117 4.287 4.170 -0.000 0.000 0.288 61 I C -0.217 175.799 176.117 -0.168 0.000 1.147 61 I CA -0.749 60.471 61.300 -0.132 0.000 1.047 61 I CB 2.051 39.967 38.000 -0.140 0.000 1.244 61 I HN 0.457 nan 8.210 nan 0.000 0.429 62 E N 6.460 126.578 120.200 -0.137 0.000 2.376 62 E HA 0.009 4.359 4.350 -0.000 0.000 0.266 62 E C 0.567 177.069 176.600 -0.163 0.000 1.009 62 E CA 0.262 56.578 56.400 -0.141 0.000 0.902 62 E CB 0.437 30.081 29.700 -0.093 0.000 0.972 62 E HN 0.831 nan 8.360 nan 0.000 0.439 63 N N 0.988 119.571 118.700 -0.196 0.000 2.650 63 N HA -0.216 4.523 4.740 -0.000 0.000 0.249 63 N C -0.712 174.626 175.510 -0.287 0.000 1.155 63 N CA 0.782 53.733 53.050 -0.165 0.000 0.747 63 N CB -1.507 36.988 38.487 0.012 0.000 1.132 63 N HN 0.211 nan 8.380 nan 0.000 0.564 64 T N 0.818 115.086 114.554 -0.478 0.000 2.902 64 T HA 0.659 5.009 4.350 -0.000 0.000 0.283 64 T C -0.520 173.716 174.700 -0.774 0.000 1.009 64 T CA -0.229 61.651 62.100 -0.366 0.000 1.051 64 T CB 0.790 69.547 68.868 -0.185 0.000 0.999 64 T HN 0.203 nan 8.240 nan 0.000 0.474 65 F N 1.828 121.765 119.950 -0.021 0.000 2.536 65 F HA 0.483 5.010 4.527 -0.000 0.000 0.322 65 F C -0.213 175.576 175.800 -0.020 0.000 1.144 65 F CA -1.098 56.889 58.000 -0.021 0.000 0.924 65 F CB 0.973 39.964 39.000 -0.016 0.000 1.181 65 F HN 0.238 nan 8.300 nan 0.000 0.438 66 L N 2.819 124.082 121.223 0.067 0.000 2.395 66 L HA 0.468 4.808 4.340 -0.000 0.000 0.269 66 L C 0.697 177.612 176.870 0.075 0.000 1.133 66 L CA -0.533 54.332 54.840 0.042 0.000 0.812 66 L CB 0.953 43.001 42.059 -0.019 0.000 1.125 66 L HN 0.720 nan 8.230 nan 0.000 0.452 67 S N 0.611 116.345 115.700 0.057 0.000 2.641 67 S HA 0.082 4.552 4.470 -0.000 0.000 0.261 67 S C 0.994 175.615 174.600 0.034 0.000 1.257 67 S CA -0.667 57.563 58.200 0.050 0.000 0.983 67 S CB 0.635 63.859 63.200 0.042 0.000 0.990 67 S HN 0.698 nan 8.310 nan 0.000 0.572 68 E N 0.861 121.079 120.200 0.029 0.000 2.331 68 E HA -0.194 4.156 4.350 -0.000 0.000 0.199 68 E C 0.365 176.977 176.600 0.021 0.000 1.008 68 E CA 1.119 57.532 56.400 0.022 0.000 0.843 68 E CB -0.644 29.067 29.700 0.019 0.000 0.761 68 E HN 0.662 nan 8.360 nan 0.000 0.507 69 D N 1.890 122.306 120.400 0.026 0.000 2.128 69 D HA -0.122 4.518 4.640 -0.000 0.000 0.213 69 D C 2.002 178.320 176.300 0.031 0.000 0.983 69 D CA 1.021 55.042 54.000 0.034 0.000 0.889 69 D CB -0.670 40.155 40.800 0.042 0.000 1.018 69 D HN 0.109 nan 8.370 nan 0.000 0.448 70 Q N 0.664 120.479 119.800 0.024 0.000 2.268 70 Q HA -0.121 4.219 4.340 -0.000 0.000 0.210 70 Q C 2.246 178.201 176.000 -0.075 0.000 0.988 70 Q CA 0.744 56.542 55.803 -0.010 0.000 0.883 70 Q CB -0.352 28.370 28.738 -0.028 0.000 0.911 70 Q HN 0.152 nan 8.270 nan 0.000 0.430 71 V N 0.731 120.620 119.914 -0.043 0.000 2.223 71 V HA -0.276 3.844 4.120 -0.000 0.000 0.244 71 V C 1.441 177.516 176.094 -0.033 0.000 1.045 71 V CA 2.107 64.377 62.300 -0.050 0.000 1.000 71 V CB -0.666 31.146 31.823 -0.018 0.000 0.635 71 V HN 0.303 nan 8.190 nan 0.000 0.445 72 D N -0.579 119.822 120.400 0.001 0.000 2.239 72 D HA -0.179 4.461 4.640 -0.000 0.000 0.202 72 D C 2.321 178.651 176.300 0.050 0.000 0.993 72 D CA 0.953 54.966 54.000 0.022 0.000 0.874 72 D CB -0.168 40.650 40.800 0.029 0.000 0.922 72 D HN 0.405 nan 8.370 nan 0.000 0.464 73 Q N -0.319 119.526 119.800 0.075 0.000 2.123 73 Q HA -0.003 4.337 4.340 -0.000 0.000 0.199 73 Q C 2.460 178.583 176.000 0.206 0.000 0.966 73 Q CA 0.321 56.235 55.803 0.184 0.000 0.845 73 Q CB -0.204 28.725 28.738 0.318 0.000 0.907 73 Q HN 0.414 nan 8.270 nan 0.000 0.439 74 L N 0.558 121.801 121.223 0.032 0.000 2.211 74 L HA -0.281 4.059 4.340 -0.000 0.000 0.216 74 L C 2.415 179.371 176.870 0.144 0.000 1.092 74 L CA 1.086 55.949 54.840 0.037 0.000 0.767 74 L CB -1.175 40.829 42.059 -0.092 0.000 0.894 74 L HN 0.132 nan 8.230 nan 0.000 0.437 75 A N 1.186 124.049 122.820 0.072 0.000 1.893 75 A HA -0.307 4.013 4.320 -0.000 0.000 0.222 75 A C 2.214 179.781 177.584 -0.029 0.000 1.309 75 A CA 2.507 54.557 52.037 0.021 0.000 0.681 75 A CB -1.133 17.870 19.000 0.005 0.000 0.842 75 A HN 0.443 nan 8.150 nan 0.000 0.468 76 L N -2.727 118.435 121.223 -0.102 0.000 2.137 76 L HA -0.293 4.047 4.340 -0.000 0.000 0.213 76 L C 2.388 178.908 176.870 -0.583 0.000 1.085 76 L CA 2.120 56.708 54.840 -0.420 0.000 0.760 76 L CB -0.584 41.057 42.059 -0.697 0.000 0.893 76 L HN 0.723 nan 8.230 nan 0.000 0.434 77 Y N -1.819 118.546 120.300 0.108 0.000 2.817 77 Y HA 0.394 4.943 4.550 -0.000 0.000 0.257 77 Y C 1.474 177.417 175.900 0.073 0.000 1.055 77 Y CA -0.067 58.093 58.100 0.100 0.000 1.319 77 Y CB -0.178 38.364 38.460 0.136 0.000 1.481 77 Y HN -0.155 nan 8.280 nan 0.000 0.471 78 A N 3.007 125.990 122.820 0.272 0.000 3.094 78 A HA 0.316 4.636 4.320 -0.000 0.000 0.288 78 A C -1.913 175.717 177.584 0.078 0.000 1.519 78 A CA -1.257 50.865 52.037 0.141 0.000 1.227 78 A CB -0.572 18.493 19.000 0.109 0.000 1.175 78 A HN 0.210 nan 8.150 nan 0.000 0.568 79 P HA -0.149 nan 4.420 nan 0.000 0.222 79 P C 0.762 178.068 177.300 0.010 0.000 1.153 79 P CA 1.053 64.164 63.100 0.019 0.000 0.798 79 P CB 0.363 32.064 31.700 0.002 0.000 0.796 80 Q N -0.290 119.521 119.800 0.019 0.000 2.408 80 Q HA 0.335 4.675 4.340 -0.000 0.000 0.205 80 Q C 1.045 177.060 176.000 0.024 0.000 0.919 80 Q CA -0.096 55.708 55.803 0.001 0.000 0.932 80 Q CB -1.345 27.386 28.738 -0.013 0.000 1.058 80 Q HN 0.101 nan 8.270 nan 0.000 0.517 81 A N 1.022 123.873 122.820 0.051 0.000 2.520 81 A HA 0.407 4.727 4.320 -0.000 0.000 0.235 81 A C -0.144 177.470 177.584 0.050 0.000 1.065 81 A CA 0.259 52.339 52.037 0.072 0.000 0.764 81 A CB 0.105 19.131 19.000 0.043 0.000 1.002 81 A HN 0.259 nan 8.150 nan 0.000 0.502 82 T N 1.813 116.413 114.554 0.076 0.000 2.792 82 T HA 0.468 4.817 4.350 -0.000 0.000 0.280 82 T C -0.531 174.188 174.700 0.031 0.000 0.990 82 T CA -0.396 61.737 62.100 0.055 0.000 0.960 82 T CB 1.365 70.290 68.868 0.095 0.000 0.939 82 T HN 0.414 nan 8.240 nan 0.000 0.439 83 V N 5.120 125.039 119.914 0.010 0.000 2.350 83 V HA 0.329 4.449 4.120 -0.000 0.000 0.276 83 V C -0.227 175.872 176.094 0.007 0.000 1.028 83 V CA -0.878 61.418 62.300 -0.007 0.000 0.860 83 V CB 0.661 32.470 31.823 -0.023 0.000 0.990 83 V HN 0.788 nan 8.190 nan 0.000 0.453 84 N N 5.413 124.115 118.700 0.003 0.000 2.501 84 N HA 0.315 5.055 4.740 -0.000 0.000 0.245 84 N C -0.294 175.218 175.510 0.003 0.000 0.974 84 N CA -0.525 52.533 53.050 0.014 0.000 0.941 84 N CB 1.853 40.350 38.487 0.016 0.000 1.122 84 N HN 0.538 nan 8.380 nan 0.000 0.507 85 R N 3.045 123.564 120.500 0.031 0.000 2.347 85 R HA 0.365 4.705 4.340 -0.000 0.000 0.304 85 R C -0.240 176.102 176.300 0.070 0.000 1.072 85 R CA -0.056 56.080 56.100 0.061 0.000 0.980 85 R CB 0.513 30.903 30.300 0.151 0.000 0.986 85 R HN 0.517 nan 8.270 nan 0.000 0.448 86 I N 2.397 122.988 120.570 0.035 0.000 2.750 86 I HA 0.333 4.503 4.170 -0.000 0.000 0.308 86 I C -0.762 175.416 176.117 0.102 0.000 1.016 86 I CA -0.774 60.548 61.300 0.037 0.000 1.098 86 I CB 2.105 40.084 38.000 -0.035 0.000 1.279 86 I HN 0.651 nan 8.210 nan 0.000 0.454 87 D N 3.146 123.594 120.400 0.080 0.000 2.614 87 D HA 0.215 4.854 4.640 -0.000 0.000 0.203 87 D C -1.290 175.054 176.300 0.073 0.000 1.312 87 D CA -0.322 53.737 54.000 0.100 0.000 0.889 87 D CB 0.555 41.437 40.800 0.135 0.000 1.615 87 D HN 0.514 nan 8.370 nan 0.000 0.567 88 N N 3.405 122.143 118.700 0.062 0.000 2.746 88 N HA -0.236 4.503 4.740 -0.000 0.000 0.250 88 N C -0.140 175.533 175.510 0.272 0.000 1.055 88 N CA 1.259 54.407 53.050 0.163 0.000 0.699 88 N CB -1.910 36.665 38.487 0.146 0.000 0.919 88 N HN 0.678 nan 8.380 nan 0.000 0.548 89 Y N -3.581 116.737 120.300 0.031 0.000 4.138 89 Y HA -0.433 4.117 4.550 -0.000 0.000 0.347 89 Y C 1.046 176.964 175.900 0.029 0.000 1.116 89 Y CA 2.120 60.236 58.100 0.027 0.000 2.132 89 Y CB -1.189 37.286 38.460 0.025 0.000 0.967 89 Y HN 0.694 nan 8.280 nan 0.000 0.470 90 E N 0.758 121.046 120.200 0.146 0.000 2.243 90 E HA 0.639 4.989 4.350 -0.000 0.000 0.260 90 E C -0.615 176.024 176.600 0.065 0.000 0.985 90 E CA -0.808 55.649 56.400 0.096 0.000 0.858 90 E CB 2.213 31.964 29.700 0.084 0.000 1.210 90 E HN -0.041 nan 8.360 nan 0.000 0.411 91 V N 2.370 122.316 119.914 0.054 0.000 2.498 91 V HA -0.005 4.115 4.120 -0.000 0.000 0.279 91 V C 1.091 177.216 176.094 0.051 0.000 1.048 91 V CA -0.398 61.930 62.300 0.048 0.000 0.967 91 V CB 1.246 33.094 31.823 0.040 0.000 0.988 91 V HN 0.734 nan 8.190 nan 0.000 0.473 92 V N 3.971 123.921 119.914 0.061 0.000 2.809 92 V HA 0.282 4.402 4.120 -0.000 0.000 0.256 92 V C 1.009 177.129 176.094 0.043 0.000 1.080 92 V CA 1.929 64.261 62.300 0.054 0.000 1.102 92 V CB -0.080 31.784 31.823 0.069 0.000 0.705 92 V HN 1.205 nan 8.190 nan 0.000 0.475 93 G N -0.954 107.873 108.800 0.045 0.000 2.352 93 G HA2 0.122 4.082 3.960 -0.000 0.000 0.303 93 G HA3 0.122 4.082 3.960 -0.000 0.000 0.303 93 G C -1.001 173.921 174.900 0.037 0.000 1.593 93 G CA -0.879 44.243 45.100 0.036 0.000 0.963 93 G HN 0.118 nan 8.290 nan 0.000 0.685 94 K N -0.347 120.071 120.400 0.031 0.000 2.118 94 K HA 0.732 5.052 4.320 -0.000 0.000 0.240 94 K C -0.020 176.595 176.600 0.025 0.000 1.035 94 K CA -0.345 55.960 56.287 0.029 0.000 0.899 94 K CB 1.377 33.894 32.500 0.029 0.000 1.085 94 K HN 0.491 nan 8.250 nan 0.000 0.498 95 S N -0.145 115.567 115.700 0.021 0.000 2.543 95 S HA 0.374 4.844 4.470 -0.000 0.000 0.273 95 S C -1.566 173.040 174.600 0.010 0.000 1.152 95 S CA -0.901 57.308 58.200 0.016 0.000 0.910 95 S CB 0.922 64.133 63.200 0.018 0.000 1.105 95 S HN 0.413 nan 8.310 nan 0.000 0.465 96 R N 2.897 123.401 120.500 0.006 0.000 2.711 96 R HA 0.518 4.858 4.340 -0.000 0.000 0.284 96 R C -2.707 173.592 176.300 -0.001 0.000 0.968 96 R CA -2.394 53.707 56.100 0.001 0.000 0.924 96 R CB 1.059 31.357 30.300 -0.002 0.000 1.162 96 R HN 0.510 nan 8.270 nan 0.000 0.465 97 P HA 0.078 nan 4.420 nan 0.000 0.266 97 P C -0.633 176.666 177.300 -0.003 0.000 1.419 97 P CA 0.016 63.114 63.100 -0.004 0.000 1.112 97 P CB 0.219 31.918 31.700 -0.003 0.000 1.438 98 S N 3.242 118.942 115.700 0.000 0.000 2.531 98 S HA 0.137 4.607 4.470 -0.000 0.000 0.279 98 S C 0.542 175.143 174.600 0.002 0.000 1.305 98 S CA -0.427 57.773 58.200 -0.000 0.000 1.058 98 S CB 0.254 63.456 63.200 0.003 0.000 0.899 98 S HN 0.434 nan 8.310 nan 0.000 0.493 99 L N 6.898 128.118 121.223 -0.005 0.000 2.477 99 L HA 0.252 4.592 4.340 -0.000 0.000 0.272 99 L C -1.599 175.273 176.870 0.004 0.000 1.157 99 L CA -1.075 53.760 54.840 -0.007 0.000 0.889 99 L CB 0.378 42.423 42.059 -0.024 0.000 1.158 99 L HN 0.434 nan 8.230 nan 0.000 0.473 100 P HA 0.179 nan 4.420 nan 0.000 0.277 100 P C -0.832 176.485 177.300 0.029 0.000 1.271 100 P CA -0.388 62.729 63.100 0.029 0.000 0.795 100 P CB 0.777 32.506 31.700 0.049 0.000 1.101 101 E N -1.027 119.194 120.200 0.035 0.000 2.501 101 E HA 0.258 4.607 4.350 -0.000 0.000 0.201 101 E C 0.638 177.271 176.600 0.055 0.000 1.016 101 E CA -0.165 56.257 56.400 0.036 0.000 0.920 101 E CB 0.367 30.082 29.700 0.026 0.000 1.023 101 E HN 0.346 nan 8.360 nan 0.000 0.474 102 R N 0.661 121.202 120.500 0.069 0.000 2.664 102 R HA 0.457 4.797 4.340 -0.000 0.000 0.266 102 R C -1.731 174.640 176.300 0.119 0.000 1.046 102 R CA -0.680 55.475 56.100 0.093 0.000 0.885 102 R CB 1.139 31.477 30.300 0.062 0.000 1.254 102 R HN 0.061 nan 8.270 nan 0.000 0.465 103 I N 3.190 123.862 120.570 0.169 0.000 2.540 103 I HA 0.269 4.439 4.170 -0.000 0.000 0.280 103 I C -1.079 175.166 176.117 0.213 0.000 1.083 103 I CA -0.684 60.730 61.300 0.191 0.000 1.080 103 I CB 1.400 39.519 38.000 0.198 0.000 1.205 103 I HN 0.607 nan 8.210 nan 0.000 0.459 104 D N 4.007 124.497 120.400 0.150 0.000 2.437 104 D HA 0.258 4.898 4.640 -0.000 0.000 0.259 104 D C 1.131 177.499 176.300 0.114 0.000 1.118 104 D CA 0.105 54.174 54.000 0.116 0.000 1.017 104 D CB 0.637 41.480 40.800 0.072 0.000 1.120 104 D HN 0.612 nan 8.370 nan 0.000 0.541 105 N N -1.205 117.548 118.700 0.088 0.000 2.539 105 N HA -0.316 4.424 4.740 -0.000 0.000 0.239 105 N C 0.764 176.304 175.510 0.050 0.000 1.250 105 N CA 1.942 55.032 53.050 0.067 0.000 0.833 105 N CB -1.527 36.986 38.487 0.042 0.000 1.216 105 N HN 0.258 nan 8.380 nan 0.000 0.588 106 V N -4.393 115.560 119.914 0.066 0.000 3.523 106 V HA 0.429 4.548 4.120 -0.000 0.000 0.255 106 V C 0.956 177.089 176.094 0.064 0.000 1.226 106 V CA -0.013 62.287 62.300 -0.001 0.000 1.092 106 V CB -0.211 31.535 31.823 -0.128 0.000 0.817 106 V HN 0.227 nan 8.190 nan 0.000 0.458 107 L N 0.243 121.575 121.223 0.182 0.000 2.440 107 L HA 0.717 5.057 4.340 -0.000 0.000 0.262 107 L C -0.447 176.597 176.870 0.290 0.000 1.072 107 L CA -0.940 54.022 54.840 0.202 0.000 0.798 107 L CB 1.555 43.678 42.059 0.107 0.000 1.307 107 L HN -0.090 nan 8.230 nan 0.000 0.475 108 V N -0.088 119.977 119.914 0.251 0.000 2.623 108 V HA 0.132 4.252 4.120 -0.000 0.000 0.304 108 V C -0.551 175.736 176.094 0.321 0.000 1.054 108 V CA -0.848 61.611 62.300 0.265 0.000 0.882 108 V CB 1.880 33.764 31.823 0.102 0.000 1.002 108 V HN 0.909 nan 8.190 nan 0.000 0.424 109 C N 8.543 128.099 119.300 0.427 0.000 2.601 109 C HA 0.168 4.628 4.460 -0.000 0.000 0.405 109 C C -0.448 174.578 174.990 0.061 0.000 1.441 109 C CA -0.644 58.537 59.018 0.272 0.000 1.555 109 C CB 0.057 27.861 27.740 0.107 0.000 2.450 109 C HN 0.827 nan 8.230 nan 0.000 0.614 110 P HA -0.114 nan 4.420 nan 0.000 0.219 110 P C 0.218 177.415 177.300 -0.172 0.000 1.146 110 P CA 1.047 63.960 63.100 -0.312 0.000 0.808 110 P CB -0.215 31.081 31.700 -0.674 0.000 0.779 111 N N -0.114 118.440 118.700 -0.244 0.000 2.429 111 N HA -0.029 4.711 4.740 -0.000 0.000 0.271 111 N C 0.602 176.081 175.510 -0.051 0.000 1.272 111 N CA 0.471 53.501 53.050 -0.034 0.000 0.921 111 N CB -0.134 38.395 38.487 0.070 0.000 1.128 111 N HN -0.093 nan 8.380 nan 0.000 0.481 112 S N 2.642 118.377 115.700 0.059 0.000 2.547 112 S HA -0.107 4.362 4.470 -0.000 0.000 0.235 112 S C 1.093 175.717 174.600 0.040 0.000 0.980 112 S CA 0.549 58.819 58.200 0.117 0.000 0.941 112 S CB -0.196 63.063 63.200 0.098 0.000 0.763 112 S HN 0.767 nan 8.310 nan 0.000 0.532 113 N N 0.076 118.759 118.700 -0.028 0.000 2.234 113 N HA 0.146 4.886 4.740 -0.000 0.000 0.227 113 N C -0.546 174.902 175.510 -0.103 0.000 1.151 113 N CA -0.203 52.827 53.050 -0.034 0.000 0.865 113 N CB 0.431 38.921 38.487 0.004 0.000 1.066 113 N HN 0.273 nan 8.380 nan 0.000 0.515 114 C N 0.766 119.906 119.300 -0.266 0.000 2.464 114 C HA 0.267 4.727 4.460 -0.000 0.000 0.370 114 C C 2.098 176.914 174.990 -0.291 0.000 1.267 114 C CA -0.747 58.097 59.018 -0.289 0.000 1.781 114 C CB -1.516 26.010 27.740 -0.357 0.000 2.431 114 C HN 0.505 nan 8.230 nan 0.000 0.556 115 I N 5.360 125.841 120.570 -0.149 0.000 2.236 115 I HA -0.187 3.983 4.170 -0.000 0.000 0.249 115 I C 2.696 178.729 176.117 -0.140 0.000 1.102 115 I CA 2.565 63.788 61.300 -0.128 0.000 1.365 115 I CB -0.312 37.604 38.000 -0.139 0.000 1.051 115 I HN 0.917 nan 8.210 nan 0.000 0.420 116 S N -0.678 114.910 115.700 -0.186 0.000 2.421 116 S HA -0.371 4.099 4.470 -0.000 0.000 0.239 116 S C 2.047 176.687 174.600 0.066 0.000 1.054 116 S CA 1.969 60.097 58.200 -0.121 0.000 1.035 116 S CB -1.436 61.786 63.200 0.037 0.000 0.840 116 S HN 0.707 nan 8.310 nan 0.000 0.475 117 H N 1.470 120.512 119.070 -0.046 0.000 2.319 117 H HA 0.037 4.593 4.556 -0.000 0.000 0.299 117 H C 2.229 177.535 175.328 -0.036 0.000 1.092 117 H CA 1.072 57.103 56.048 -0.029 0.000 1.302 117 H CB -0.201 29.550 29.762 -0.017 0.000 1.373 117 H HN 0.642 nan 8.280 nan 0.000 0.497 118 A N 0.641 123.511 122.820 0.083 0.000 2.379 118 A HA 0.077 4.397 4.320 -0.000 0.000 0.236 118 A C 0.013 177.590 177.584 -0.011 0.000 1.272 118 A CA -0.056 51.994 52.037 0.023 0.000 0.886 118 A CB 0.369 19.378 19.000 0.015 0.000 0.962 118 A HN 0.205 nan 8.150 nan 0.000 0.504 119 E N 0.552 120.735 120.200 -0.028 0.000 2.277 119 E HA 0.332 4.681 4.350 -0.000 0.000 0.266 119 E C -2.788 173.782 176.600 -0.049 0.000 0.901 119 E CA -2.315 54.051 56.400 -0.058 0.000 0.782 119 E CB 1.093 30.723 29.700 -0.117 0.000 1.228 119 E HN 0.009 nan 8.360 nan 0.000 0.424 120 P HA 0.056 nan 4.420 nan 0.000 0.241 120 P C -0.446 176.839 177.300 -0.026 0.000 1.760 120 P CA 0.061 63.146 63.100 -0.026 0.000 1.081 120 P CB -0.379 31.308 31.700 -0.022 0.000 1.975 121 V N -0.408 119.495 119.914 -0.018 0.000 2.852 121 V HA 0.496 4.616 4.120 -0.000 0.000 0.300 121 V C -0.186 175.949 176.094 0.069 0.000 1.205 121 V CA -0.997 61.312 62.300 0.015 0.000 0.940 121 V CB 1.501 33.279 31.823 -0.075 0.000 1.047 121 V HN 0.344 nan 8.190 nan 0.000 0.429 122 S N 3.758 119.516 115.700 0.097 0.000 2.576 122 S HA 0.497 4.967 4.470 -0.000 0.000 0.276 122 S C 0.505 175.178 174.600 0.121 0.000 1.339 122 S CA 0.323 58.578 58.200 0.090 0.000 1.039 122 S CB 1.003 64.243 63.200 0.067 0.000 0.902 122 S HN 2.413 nan 8.310 nan 0.000 0.516 123 S N 2.386 118.140 115.700 0.090 0.000 2.549 123 S HA 0.415 4.885 4.470 -0.000 0.000 0.279 123 S C -0.068 174.496 174.600 -0.061 0.000 1.321 123 S CA -0.457 57.759 58.200 0.026 0.000 1.054 123 S CB 0.638 63.925 63.200 0.146 0.000 0.899 123 S HN 1.065 nan 8.310 nan 0.000 0.497 124 S N 3.025 118.540 115.700 -0.309 0.000 2.647 124 S HA 0.660 5.130 4.470 -0.000 0.000 0.300 124 S C -1.491 172.849 174.600 -0.432 0.000 1.129 124 S CA -0.811 57.245 58.200 -0.241 0.000 1.029 124 S CB 0.077 63.142 63.200 -0.224 0.000 1.007 124 S HN 0.628 nan 8.310 nan 0.000 0.484 125 F N 3.196 123.142 119.950 -0.006 0.000 2.427 125 F HA 0.633 5.160 4.527 -0.000 0.000 0.348 125 F C 0.679 176.484 175.800 0.008 0.000 1.125 125 F CA -0.702 57.303 58.000 0.009 0.000 0.989 125 F CB 1.780 40.803 39.000 0.039 0.000 1.165 125 F HN 0.766 nan 8.300 nan 0.000 0.442 126 A N 3.231 126.155 122.820 0.174 0.000 2.450 126 A HA 0.571 4.891 4.320 -0.000 0.000 0.255 126 A C -0.574 177.096 177.584 0.144 0.000 1.096 126 A CA -0.288 51.815 52.037 0.110 0.000 0.778 126 A CB 0.285 19.321 19.000 0.060 0.000 1.031 126 A HN 0.554 nan 8.150 nan 0.000 0.494 127 V N 4.847 124.818 119.914 0.096 0.000 2.357 127 V HA 0.368 4.488 4.120 -0.000 0.000 0.281 127 V C 0.214 176.330 176.094 0.037 0.000 1.015 127 V CA -0.553 61.790 62.300 0.071 0.000 0.827 127 V CB 0.897 32.755 31.823 0.057 0.000 1.018 127 V HN 1.044 nan 8.190 nan 0.000 0.432 128 R N 3.328 123.848 120.500 0.033 0.000 2.407 128 R HA 0.678 5.018 4.340 -0.000 0.000 0.303 128 R C -0.459 175.841 176.300 0.001 0.000 0.981 128 R CA -0.772 55.337 56.100 0.015 0.000 0.905 128 R CB 1.797 32.107 30.300 0.016 0.000 1.099 128 R HN 0.488 nan 8.270 nan 0.000 0.459 129 K N 2.613 123.006 120.400 -0.012 0.000 2.174 129 K HA 0.258 4.578 4.320 -0.000 0.000 0.275 129 K C -0.780 175.808 176.600 -0.021 0.000 1.015 129 K CA -0.803 55.467 56.287 -0.030 0.000 0.933 129 K CB 0.818 33.295 32.500 -0.038 0.000 1.025 129 K HN 0.891 nan 8.250 nan 0.000 0.463 130 R N 2.105 122.590 120.500 -0.025 0.000 2.680 130 R HA 0.535 4.875 4.340 -0.000 0.000 0.269 130 R C 0.230 176.520 176.300 -0.016 0.000 1.026 130 R CA -0.220 55.871 56.100 -0.015 0.000 0.889 130 R CB 0.805 31.103 30.300 -0.004 0.000 1.241 130 R HN 0.602 nan 8.270 nan 0.000 0.463 131 A N 2.060 124.873 122.820 -0.012 0.000 2.459 131 A HA -0.401 3.919 4.320 -0.000 0.000 0.278 131 A C 0.973 178.550 177.584 -0.012 0.000 3.543 131 A CA 2.407 54.438 52.037 -0.009 0.000 1.018 131 A CB -1.632 17.367 19.000 -0.003 0.000 0.454 131 A HN 0.915 nan 8.150 nan 0.000 0.404 132 N N 1.022 119.721 118.700 -0.001 0.000 2.328 132 N HA 0.242 4.981 4.740 -0.000 0.000 0.247 132 N C -1.163 174.356 175.510 0.016 0.000 1.165 132 N CA 0.748 53.800 53.050 0.003 0.000 0.873 132 N CB 0.032 38.528 38.487 0.015 0.000 1.125 132 N HN 0.797 nan 8.380 nan 0.000 0.513 133 D N -1.127 119.268 120.400 -0.009 0.000 2.807 133 D HA 0.142 4.782 4.640 -0.000 0.000 0.279 133 D C -1.246 175.007 176.300 -0.078 0.000 1.247 133 D CA -0.581 53.409 54.000 -0.017 0.000 0.749 133 D CB 0.322 41.236 40.800 0.190 0.000 1.264 133 D HN -0.242 nan 8.370 nan 0.000 0.421 134 I N 0.578 121.048 120.570 -0.167 0.000 2.437 134 I HA 0.706 4.876 4.170 -0.000 0.000 0.298 134 I C 0.134 176.298 176.117 0.078 0.000 0.984 134 I CA -0.523 60.725 61.300 -0.087 0.000 1.214 134 I CB 1.351 39.242 38.000 -0.182 0.000 1.365 134 I HN 0.696 nan 8.210 nan 0.000 0.469 135 A N 6.798 129.649 122.820 0.052 0.000 2.365 135 A HA 0.918 5.238 4.320 -0.000 0.000 0.318 135 A C -1.591 176.039 177.584 0.077 0.000 1.091 135 A CA -0.492 51.591 52.037 0.076 0.000 0.763 135 A CB 0.934 19.964 19.000 0.051 0.000 1.248 135 A HN 0.493 nan 8.150 nan 0.000 0.442 136 L N 0.271 121.560 121.223 0.109 0.000 2.406 136 L HA 0.582 4.922 4.340 -0.000 0.000 0.272 136 L C -0.187 176.893 176.870 0.350 0.000 0.980 136 L CA -0.637 54.304 54.840 0.168 0.000 0.831 136 L CB 1.298 43.365 42.059 0.013 0.000 1.253 136 L HN 0.564 nan 8.230 nan 0.000 0.406 137 K N 1.194 121.789 120.400 0.325 0.000 2.205 137 K HA 0.443 4.763 4.320 -0.000 0.000 0.279 137 K C -0.380 176.395 176.600 0.292 0.000 1.027 137 K CA -0.489 55.965 56.287 0.279 0.000 0.932 137 K CB 1.599 34.167 32.500 0.114 0.000 1.032 137 K HN 0.852 nan 8.250 nan 0.000 0.466 138 C N 2.652 122.081 119.300 0.213 0.000 2.595 138 C HA 0.129 4.589 4.460 -0.000 0.000 0.384 138 C C 1.779 176.642 174.990 -0.211 0.000 1.289 138 C CA -0.107 58.836 59.018 -0.125 0.000 2.372 138 C CB 0.108 27.871 27.740 0.038 0.000 2.593 138 C HN 0.983 nan 8.230 nan 0.000 0.639 139 K N 1.060 121.185 120.400 -0.458 0.000 2.379 139 K HA 0.071 4.391 4.320 -0.000 0.000 0.194 139 K C 0.278 176.546 176.600 -0.554 0.000 1.031 139 K CA 1.023 56.979 56.287 -0.552 0.000 1.037 139 K CB 0.083 32.066 32.500 -0.861 0.000 0.824 139 K HN 0.844 nan 8.250 nan 0.000 0.516 140 Y N -0.569 119.669 120.300 -0.103 0.000 2.687 140 Y HA -0.005 4.544 4.550 -0.000 0.000 0.246 140 Y C 2.475 178.351 175.900 -0.041 0.000 1.061 140 Y CA 0.097 58.154 58.100 -0.072 0.000 1.400 140 Y CB -0.770 37.636 38.460 -0.091 0.000 1.325 140 Y HN 0.247 nan 8.280 nan 0.000 0.498 141 C N 0.479 119.862 119.300 0.137 0.000 2.449 141 C HA 0.073 4.533 4.460 -0.000 0.000 0.283 141 C C 1.116 176.158 174.990 0.087 0.000 1.453 141 C CA 0.483 59.556 59.018 0.093 0.000 1.779 141 C CB -1.252 26.543 27.740 0.092 0.000 1.779 141 C HN 0.716 nan 8.230 nan 0.000 0.546 142 E N -0.596 119.650 120.200 0.077 0.000 3.799 142 E HA -0.175 4.175 4.350 -0.000 0.000 0.320 142 E C -0.589 176.049 176.600 0.063 0.000 0.760 142 E CA 1.076 57.505 56.400 0.050 0.000 1.153 142 E CB -0.879 28.835 29.700 0.024 0.000 1.589 142 E HN 0.751 nan 8.360 nan 0.000 0.448 143 K N 1.609 122.085 120.400 0.126 0.000 2.218 143 K HA 0.313 4.633 4.320 -0.000 0.000 0.276 143 K C 0.134 176.660 176.600 -0.122 0.000 1.022 143 K CA -0.041 56.223 56.287 -0.038 0.000 0.946 143 K CB 0.952 33.366 32.500 -0.143 0.000 1.000 143 K HN 0.108 nan 8.250 nan 0.000 0.468 144 E N 1.334 121.344 120.200 -0.318 0.000 2.331 144 E HA 0.362 4.712 4.350 -0.000 0.000 0.272 144 E C -1.135 175.155 176.600 -0.517 0.000 1.036 144 E CA -0.182 56.099 56.400 -0.199 0.000 0.864 144 E CB 0.476 30.100 29.700 -0.126 0.000 1.035 144 E HN 0.321 nan 8.360 nan 0.000 0.408 145 F N 0.784 120.767 119.950 0.055 0.000 2.645 145 F HA 0.262 4.789 4.527 -0.000 0.000 0.310 145 F C 0.140 175.937 175.800 -0.004 0.000 1.102 145 F CA -0.938 57.074 58.000 0.021 0.000 0.952 145 F CB 1.769 40.780 39.000 0.019 0.000 1.326 145 F HN 0.329 nan 8.300 nan 0.000 0.456 146 S N 0.345 116.145 115.700 0.166 0.000 2.632 146 S HA 0.140 4.610 4.470 -0.000 0.000 0.267 146 S C 1.223 175.819 174.600 -0.005 0.000 1.276 146 S CA -0.349 57.907 58.200 0.092 0.000 0.998 146 S CB 0.470 63.679 63.200 0.016 0.000 0.953 146 S HN 0.806 nan 8.310 nan 0.000 0.547 147 H N 2.943 121.986 119.070 -0.045 0.000 2.389 147 H HA -0.001 4.555 4.556 -0.000 0.000 0.299 147 H C 1.474 176.754 175.328 -0.079 0.000 1.081 147 H CA 1.555 57.540 56.048 -0.105 0.000 1.345 147 H CB -1.101 28.592 29.762 -0.116 0.000 1.393 147 H HN 0.584 nan 8.280 nan 0.000 0.520 148 N N 0.940 118.759 118.700 -1.468 0.000 2.137 148 N HA -0.114 4.625 4.740 -0.000 0.000 0.190 148 N C 2.062 177.382 175.510 -0.317 0.000 1.017 148 N CA 1.805 54.386 53.050 -0.782 0.000 0.859 148 N CB -0.036 38.143 38.487 -0.514 0.000 1.002 148 N HN 0.389 nan 8.380 nan 0.000 0.428 149 V N -0.783 119.000 119.914 -0.219 0.000 2.685 149 V HA 0.022 4.142 4.120 -0.000 0.000 0.244 149 V C 2.374 178.395 176.094 -0.121 0.000 1.054 149 V CA 0.516 62.754 62.300 -0.103 0.000 1.076 149 V CB -0.409 31.413 31.823 -0.001 0.000 0.725 149 V HN -0.045 nan 8.190 nan 0.000 0.467 150 V N 1.700 121.519 119.914 -0.159 0.000 2.307 150 V HA -0.099 4.021 4.120 -0.000 0.000 0.245 150 V C 2.022 178.025 176.094 -0.153 0.000 1.045 150 V CA 2.101 64.275 62.300 -0.209 0.000 1.024 150 V CB -0.508 31.102 31.823 -0.355 0.000 0.651 150 V HN 0.661 nan 8.190 nan 0.000 0.449 151 L N -0.750 120.393 121.223 -0.134 0.000 2.805 151 L HA 0.591 4.931 4.340 -0.000 0.000 0.237 151 L C 1.225 178.092 176.870 -0.005 0.000 1.252 151 L CA 0.068 54.886 54.840 -0.038 0.000 1.064 151 L CB -0.567 41.480 42.059 -0.020 0.000 1.361 151 L HN 0.161 nan 8.230 nan 0.000 0.474 152 A N 1.920 124.715 122.820 -0.040 0.000 3.447 152 A HA 0.203 4.523 4.320 -0.000 0.000 0.142 152 A C 0.579 178.164 177.584 0.002 0.000 1.271 152 A CA 0.745 52.767 52.037 -0.025 0.000 1.067 152 A CB -0.202 18.772 19.000 -0.043 0.000 1.324 152 A HN 0.765 nan 8.150 nan 0.000 0.654 153 N N 0.000 118.696 118.700 -0.007 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 153 N CB 0.000 38.489 38.487 0.002 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667