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 2pcd_1_E DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.411 121.983 120.570 0.003 0.000 2.556 2 I HA 0.198 4.368 4.170 -0.000 0.000 0.284 2 I C 0.501 176.620 176.117 0.003 0.000 1.114 2 I CA 0.158 61.460 61.300 0.003 0.000 1.418 2 I CB 0.009 38.011 38.000 0.003 0.000 1.394 2 I HN 0.274 nan 8.210 nan 0.000 0.552 3 E N 5.770 125.972 120.200 0.003 0.000 2.210 3 E HA 0.455 4.805 4.350 -0.000 0.000 0.266 3 E C -0.626 175.976 176.600 0.003 0.000 0.883 3 E CA -0.901 55.501 56.400 0.003 0.000 0.761 3 E CB 2.684 32.385 29.700 0.002 0.000 1.156 3 E HN 0.204 nan 8.360 nan 0.000 0.412 4 L N 1.422 122.646 121.223 0.003 0.000 2.544 4 L HA 0.410 4.750 4.340 -0.000 0.000 0.256 4 L C 0.428 177.300 176.870 0.003 0.000 1.097 4 L CA -0.679 54.163 54.840 0.003 0.000 0.812 4 L CB 0.208 42.269 42.059 0.004 0.000 1.440 4 L HN 0.447 nan 8.230 nan 0.000 0.496 5 L N 2.054 123.279 121.223 0.003 0.000 2.467 5 L HA 0.229 4.569 4.340 -0.000 0.000 0.270 5 L C -1.856 175.016 176.870 0.003 0.000 1.205 5 L CA -1.486 53.355 54.840 0.002 0.000 0.828 5 L CB -0.125 41.935 42.059 0.002 0.000 1.101 5 L HN 0.492 nan 8.230 nan 0.000 0.479 6 P HA 0.140 nan 4.420 nan 0.000 0.284 6 P C -0.815 176.489 177.300 0.005 0.000 1.253 6 P CA -0.618 62.484 63.100 0.004 0.000 0.800 6 P CB 1.018 32.719 31.700 0.003 0.000 0.961 7 E N 1.425 121.630 120.200 0.008 0.000 2.413 7 E HA 0.059 4.409 4.350 -0.000 0.000 0.263 7 E C -0.418 176.190 176.600 0.012 0.000 1.015 7 E CA -0.136 56.271 56.400 0.012 0.000 0.916 7 E CB 0.372 30.082 29.700 0.016 0.000 0.947 7 E HN 0.346 nan 8.360 nan 0.000 0.440 8 T N 5.849 120.411 114.554 0.013 0.000 2.928 8 T HA 0.115 4.465 4.350 -0.000 0.000 0.305 8 T C -2.192 172.519 174.700 0.019 0.000 1.035 8 T CA -0.844 61.264 62.100 0.013 0.000 1.145 8 T CB 0.512 69.387 68.868 0.011 0.000 0.963 8 T HN 0.417 nan 8.240 nan 0.000 0.545 9 P HA 0.258 nan 4.420 nan 0.000 0.275 9 P C -0.366 176.951 177.300 0.029 0.000 1.227 9 P CA -0.439 62.672 63.100 0.018 0.000 0.781 9 P CB 0.618 32.324 31.700 0.010 0.000 0.906 10 S N 2.226 117.950 115.700 0.039 0.000 2.585 10 S HA 0.222 4.692 4.470 -0.000 0.000 0.273 10 S C -0.502 174.124 174.600 0.043 0.000 1.339 10 S CA -0.294 57.944 58.200 0.064 0.000 1.028 10 S CB -0.103 63.148 63.200 0.084 0.000 0.906 10 S HN 0.298 nan 8.310 nan 0.000 0.528 11 Q N 1.264 121.096 119.800 0.053 0.000 2.416 11 Q HA 0.276 4.616 4.340 -0.000 0.000 0.281 11 Q C -0.459 175.573 176.000 0.054 0.000 1.067 11 Q CA -0.635 55.190 55.803 0.036 0.000 0.809 11 Q CB 1.592 30.342 28.738 0.019 0.000 1.418 11 Q HN 0.763 nan 8.270 nan 0.000 0.411 12 T N -0.038 114.538 114.554 0.036 0.000 2.903 12 T HA 0.208 4.558 4.350 -0.000 0.000 0.314 12 T C 1.079 175.799 174.700 0.033 0.000 1.078 12 T CA 0.756 62.883 62.100 0.044 0.000 1.114 12 T CB 0.510 69.384 68.868 0.011 0.000 0.987 12 T HN 0.631 nan 8.240 nan 0.000 0.548 13 A N 3.228 126.077 122.820 0.048 0.000 2.167 13 A HA 0.485 4.805 4.320 -0.000 0.000 0.214 13 A C 1.454 179.004 177.584 -0.057 0.000 1.151 13 A CA 0.912 52.941 52.037 -0.014 0.000 0.735 13 A CB -1.384 17.612 19.000 -0.007 0.000 0.802 13 A HN 1.880 nan 8.150 nan 0.000 0.467 14 G N -0.837 107.931 108.800 -0.053 0.000 2.855 14 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.352 14 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.352 14 G C -1.218 173.566 174.900 -0.193 0.000 1.415 14 G CA -0.131 44.907 45.100 -0.103 0.000 0.871 14 G HN 0.202 nan 8.290 nan 0.000 0.543 15 P HA 0.016 nan 4.420 nan 0.000 0.225 15 P C 0.676 177.624 177.300 -0.585 0.000 1.156 15 P CA 1.480 64.269 63.100 -0.518 0.000 0.787 15 P CB -0.004 31.258 31.700 -0.729 0.000 0.802 16 Y N -1.276 118.982 120.300 -0.070 0.000 2.571 16 Y HA 0.164 4.714 4.550 -0.000 0.000 0.275 16 Y C 2.178 177.993 175.900 -0.140 0.000 1.179 16 Y CA -0.794 57.260 58.100 -0.077 0.000 1.242 16 Y CB -1.034 37.401 38.460 -0.041 0.000 1.126 16 Y HN -0.234 nan 8.280 nan 0.000 0.524 17 V N 0.100 119.916 119.914 -0.163 0.000 2.439 17 V HA -0.375 3.745 4.120 -0.000 0.000 0.253 17 V C 1.853 177.817 176.094 -0.216 0.000 1.074 17 V CA 2.419 64.572 62.300 -0.246 0.000 1.076 17 V CB -0.282 31.350 31.823 -0.318 0.000 0.664 17 V HN 0.605 nan 8.190 nan 0.000 0.461 18 H N 0.257 119.311 119.070 -0.028 0.000 2.387 18 H HA -0.110 4.446 4.556 0.000 0.000 0.299 18 H C 2.281 177.578 175.328 -0.052 0.000 1.090 18 H CA 1.865 57.902 56.048 -0.018 0.000 1.332 18 H CB -0.247 29.560 29.762 0.074 0.000 1.386 18 H HN 0.673 nan 8.280 nan 0.000 0.516 19 I N -1.500 119.122 120.570 0.087 0.000 2.454 19 I HA -0.035 4.135 4.170 -0.000 0.000 0.254 19 I C 2.226 178.320 176.117 -0.039 0.000 1.156 19 I CA 1.755 63.066 61.300 0.020 0.000 1.433 19 I CB -0.124 37.883 38.000 0.011 0.000 1.082 19 I HN 0.141 nan 8.210 nan 0.000 0.432 20 G N 0.967 109.721 108.800 -0.077 0.000 2.719 20 G HA2 0.278 4.238 3.960 -0.000 0.000 0.211 20 G HA3 0.278 4.238 3.960 -0.000 0.000 0.211 20 G C 1.410 176.216 174.900 -0.157 0.000 1.140 20 G CA 0.071 45.102 45.100 -0.114 0.000 0.790 20 G HN 0.404 nan 8.290 nan 0.000 0.529 21 L N -0.700 120.393 121.223 -0.218 0.000 2.993 21 L HA 0.467 4.807 4.340 -0.000 0.000 0.264 21 L C 0.872 177.701 176.870 -0.069 0.000 1.154 21 L CA 0.231 54.912 54.840 -0.265 0.000 0.972 21 L CB 0.989 42.570 42.059 -0.797 0.000 1.373 21 L HN 0.156 nan 8.230 nan 0.000 0.564 22 A N 0.006 122.801 122.820 -0.041 0.000 3.370 22 A HA 0.420 4.740 4.320 -0.000 0.000 0.295 22 A C 0.465 177.925 177.584 -0.206 0.000 1.030 22 A CA -0.310 51.659 52.037 -0.113 0.000 0.883 22 A CB 0.249 19.355 19.000 0.176 0.000 1.191 22 A HN 0.050 nan 8.150 nan 0.000 0.507 23 L N 0.377 121.464 121.223 -0.226 0.000 1.990 23 L HA -0.202 4.138 4.340 -0.000 0.000 0.213 23 L C 2.417 179.175 176.870 -0.186 0.000 1.072 23 L CA 2.620 57.361 54.840 -0.166 0.000 0.755 23 L CB -0.479 41.497 42.059 -0.138 0.000 0.889 23 L HN 0.822 nan 8.230 nan 0.000 0.432 24 E N -0.643 119.370 120.200 -0.312 0.000 2.013 24 E HA -0.309 4.041 4.350 -0.000 0.000 0.202 24 E C 2.220 178.712 176.600 -0.180 0.000 1.018 24 E CA 1.530 57.774 56.400 -0.260 0.000 0.834 24 E CB -0.286 29.167 29.700 -0.413 0.000 0.770 24 E HN 0.429 nan 8.360 nan 0.000 0.459 25 A N 0.706 123.367 122.820 -0.265 0.000 2.009 25 A HA -0.276 4.044 4.320 -0.000 0.000 0.222 25 A C 2.314 179.856 177.584 -0.069 0.000 1.175 25 A CA 2.382 54.342 52.037 -0.128 0.000 0.651 25 A CB -0.953 17.943 19.000 -0.174 0.000 0.815 25 A HN 0.454 nan 8.150 nan 0.000 0.459 26 A N -2.067 120.722 122.820 -0.052 0.000 2.067 26 A HA 0.390 4.710 4.320 -0.000 0.000 0.217 26 A C 1.902 179.504 177.584 0.030 0.000 1.156 26 A CA 1.317 53.383 52.037 0.048 0.000 0.683 26 A CB -0.908 18.133 19.000 0.067 0.000 0.808 26 A HN 2.098 nan 8.150 nan 0.000 0.455 27 G N -0.454 108.340 108.800 -0.010 0.000 2.248 27 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.263 27 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.263 27 G C -0.512 174.381 174.900 -0.011 0.000 1.082 27 G CA 0.188 45.285 45.100 -0.005 0.000 0.863 27 G HN 0.482 nan 8.290 nan 0.000 0.495 28 N N 0.318 119.001 118.700 -0.028 0.000 2.292 28 N HA 0.641 5.381 4.740 -0.000 0.000 0.303 28 N C -2.389 173.096 175.510 -0.042 0.000 1.140 28 N CA -1.641 51.391 53.050 -0.030 0.000 0.788 28 N CB 1.930 40.398 38.487 -0.031 0.000 1.361 28 N HN 0.047 nan 8.380 nan 0.000 0.489 29 P HA 0.002 nan 4.420 nan 0.000 0.264 29 P C -0.022 177.251 177.300 -0.044 0.000 1.183 29 P CA 0.114 63.194 63.100 -0.034 0.000 0.763 29 P CB 0.110 31.795 31.700 -0.026 0.000 0.807 30 T N 0.945 115.471 114.554 -0.047 0.000 2.923 30 T HA 0.568 4.918 4.350 -0.000 0.000 0.281 30 T C 0.409 175.091 174.700 -0.031 0.000 0.995 30 T CA -0.905 61.162 62.100 -0.054 0.000 0.985 30 T CB 1.416 70.240 68.868 -0.074 0.000 1.114 30 T HN 0.264 nan 8.240 nan 0.000 0.548 31 R N -0.015 120.469 120.500 -0.026 0.000 2.549 31 R HA 0.346 4.686 4.340 -0.000 0.000 0.259 31 R C 1.044 177.347 176.300 0.004 0.000 1.095 31 R CA -0.869 55.226 56.100 -0.009 0.000 1.148 31 R CB 0.332 30.627 30.300 -0.007 0.000 1.181 31 R HN 0.679 nan 8.270 nan 0.000 0.571 32 D N 0.958 121.366 120.400 0.012 0.000 2.133 32 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 32 D C -0.101 176.223 176.300 0.039 0.000 0.997 32 D CA 1.752 55.766 54.000 0.023 0.000 0.840 32 D CB 0.351 41.164 40.800 0.022 0.000 0.947 32 D HN 0.346 nan 8.370 nan 0.000 0.452 33 Q N 0.554 120.382 119.800 0.048 0.000 2.327 33 Q HA 0.257 4.597 4.340 -0.000 0.000 0.270 33 Q C -0.810 175.243 176.000 0.089 0.000 1.022 33 Q CA -0.497 55.354 55.803 0.081 0.000 0.773 33 Q CB 2.211 31.003 28.738 0.091 0.000 1.251 33 Q HN -0.029 nan 8.270 nan 0.000 0.457 34 E N 2.224 122.495 120.200 0.118 0.000 2.299 34 E HA 0.497 4.847 4.350 -0.000 0.000 0.265 34 E C -0.703 176.041 176.600 0.240 0.000 0.911 34 E CA -0.835 55.639 56.400 0.124 0.000 0.789 34 E CB 2.289 32.022 29.700 0.054 0.000 1.246 34 E HN 0.521 nan 8.360 nan 0.000 0.427 35 I N 1.752 122.477 120.570 0.257 0.000 2.328 35 I HA 0.348 4.518 4.170 -0.000 0.000 0.287 35 I C -0.009 176.420 176.117 0.521 0.000 1.012 35 I CA -0.406 61.103 61.300 0.348 0.000 1.195 35 I CB 0.990 39.094 38.000 0.173 0.000 1.350 35 I HN 0.265 nan 8.210 nan 0.000 0.464 36 W N 5.620 127.037 121.300 0.195 0.000 3.624 36 W HA 0.190 4.850 4.660 -0.000 0.000 0.359 36 W C 0.216 176.804 176.519 0.116 0.000 1.122 36 W CA -0.575 56.854 57.345 0.141 0.000 1.009 36 W CB 1.345 30.885 29.460 0.134 0.000 1.586 36 W HN 0.523 nan 8.180 nan 0.000 0.610 37 N N 1.852 120.221 118.700 -0.551 0.000 2.421 37 N HA 0.007 4.747 4.740 -0.000 0.000 0.201 37 N C -0.368 175.106 175.510 -0.061 0.000 1.198 37 N CA 0.200 52.983 53.050 -0.446 0.000 0.838 37 N CB -0.173 37.854 38.487 -0.767 0.000 1.011 37 N HN 0.167 nan 8.380 nan 0.000 0.463 38 R N 0.272 120.813 120.500 0.069 0.000 2.396 38 R HA 0.324 4.663 4.340 -0.000 0.000 0.292 38 R C 0.241 176.589 176.300 0.080 0.000 1.240 38 R CA -0.420 55.764 56.100 0.140 0.000 1.270 38 R CB 0.151 30.535 30.300 0.139 0.000 1.108 38 R HN 0.009 nan 8.270 nan 0.000 0.573 39 L N 1.326 122.574 121.223 0.042 0.000 2.240 39 L HA 0.289 4.629 4.340 -0.000 0.000 0.211 39 L C 0.691 177.516 176.870 -0.075 0.000 1.106 39 L CA 1.119 55.902 54.840 -0.094 0.000 0.793 39 L CB -0.082 41.891 42.059 -0.143 0.000 0.927 39 L HN 0.524 nan 8.230 nan 0.000 0.446 40 A N -0.862 122.027 122.820 0.115 0.000 2.350 40 A HA 0.573 4.893 4.320 -0.000 0.000 0.324 40 A C -0.289 177.400 177.584 0.176 0.000 1.118 40 A CA -0.616 51.537 52.037 0.193 0.000 0.783 40 A CB 0.814 19.869 19.000 0.091 0.000 1.236 40 A HN 0.015 nan 8.150 nan 0.000 0.457 41 K N 2.495 123.006 120.400 0.185 0.000 2.143 41 K HA 0.371 4.691 4.320 -0.000 0.000 0.272 41 K C -1.789 174.962 176.600 0.252 0.000 1.001 41 K CA -2.026 54.358 56.287 0.161 0.000 0.915 41 K CB 1.323 33.886 32.500 0.105 0.000 1.047 41 K HN 0.308 nan 8.250 nan 0.000 0.458 42 P HA -0.282 nan 4.420 nan 0.000 0.222 42 P C 0.401 177.695 177.300 -0.010 0.000 1.155 42 P CA 1.606 64.725 63.100 0.032 0.000 0.890 42 P CB 0.076 31.764 31.700 -0.019 0.000 0.790 43 D N -1.534 118.906 120.400 0.068 0.000 2.325 43 D HA 0.103 4.743 4.640 -0.000 0.000 0.234 43 D C 0.208 176.583 176.300 0.125 0.000 1.122 43 D CA -0.189 53.845 54.000 0.057 0.000 0.850 43 D CB -0.479 40.337 40.800 0.027 0.000 0.921 43 D HN 0.038 nan 8.370 nan 0.000 0.513 44 A N 1.817 124.791 122.820 0.256 0.000 2.363 44 A HA 0.492 4.812 4.320 -0.000 0.000 0.270 44 A C -2.253 175.459 177.584 0.212 0.000 1.121 44 A CA -1.238 50.911 52.037 0.187 0.000 0.800 44 A CB 0.382 19.473 19.000 0.153 0.000 1.052 44 A HN 0.103 nan 8.150 nan 0.000 0.493 45 P HA 0.460 nan 4.420 nan 0.000 0.272 45 P C 0.446 177.697 177.300 -0.083 0.000 1.223 45 P CA 1.052 64.151 63.100 -0.002 0.000 0.784 45 P CB 0.844 32.511 31.700 -0.055 0.000 0.923 46 G N 0.423 109.190 108.800 -0.056 0.000 2.479 46 G HA2 -0.093 3.866 3.960 -0.000 0.000 0.686 46 G HA3 -0.093 3.866 3.960 -0.000 0.000 0.686 46 G C -1.221 173.671 174.900 -0.013 0.000 1.295 46 G CA -0.740 44.288 45.100 -0.119 0.000 0.922 46 G HN 0.703 nan 8.290 nan 0.000 0.582 47 E N 0.467 120.634 120.200 -0.056 0.000 2.129 47 E HA 0.274 4.624 4.350 -0.000 0.000 0.283 47 E C 0.305 176.932 176.600 0.045 0.000 1.080 47 E CA -0.544 55.868 56.400 0.020 0.000 0.867 47 E CB 0.017 29.698 29.700 -0.032 0.000 1.056 47 E HN 0.501 nan 8.360 nan 0.000 0.404 48 H N 4.964 124.023 119.070 -0.019 0.000 2.815 48 H HA 0.189 4.745 4.556 -0.000 0.000 0.350 48 H C 0.451 175.808 175.328 0.048 0.000 1.080 48 H CA 0.430 56.491 56.048 0.022 0.000 1.433 48 H CB 0.664 30.448 29.762 0.037 0.000 1.432 48 H HN 0.513 nan 8.280 nan 0.000 0.592 49 I N 0.442 121.097 120.570 0.142 0.000 3.006 49 I HA 0.349 4.519 4.170 -0.000 0.000 0.306 49 I C -1.749 174.464 176.117 0.161 0.000 1.250 49 I CA -1.285 60.112 61.300 0.162 0.000 0.996 49 I CB 2.406 40.536 38.000 0.216 0.000 1.261 49 I HN 0.282 nan 8.210 nan 0.000 0.442 50 L N 4.682 125.990 121.223 0.141 0.000 2.307 50 L HA 0.653 4.993 4.340 -0.000 0.000 0.284 50 L C -1.399 175.519 176.870 0.081 0.000 1.023 50 L CA -0.264 54.607 54.840 0.051 0.000 0.810 50 L CB 1.470 43.554 42.059 0.042 0.000 1.231 50 L HN 0.607 nan 8.230 nan 0.000 0.423 51 L N 6.371 127.617 121.223 0.037 0.000 2.325 51 L HA 0.652 4.992 4.340 -0.000 0.000 0.278 51 L C -0.911 175.884 176.870 -0.126 0.000 1.023 51 L CA -0.966 53.946 54.840 0.120 0.000 0.811 51 L CB 1.772 44.008 42.059 0.296 0.000 1.249 51 L HN 0.546 nan 8.230 nan 0.000 0.431 52 L N 0.734 121.737 121.223 -0.366 0.000 2.465 52 L HA 1.063 5.403 4.340 -0.000 0.000 0.257 52 L C -0.642 175.555 176.870 -1.122 0.000 0.988 52 L CA -0.483 53.886 54.840 -0.785 0.000 0.827 52 L CB 1.152 42.977 42.059 -0.391 0.000 1.397 52 L HN 0.641 nan 8.230 nan 0.000 0.410 53 G N 0.956 108.816 108.800 -1.567 0.000 2.506 53 G HA2 0.555 4.515 3.960 -0.000 0.000 0.292 53 G HA3 0.555 4.515 3.960 -0.000 0.000 0.292 53 G C -2.055 172.415 174.900 -0.716 0.000 1.425 53 G CA -0.551 43.967 45.100 -0.969 0.000 0.788 53 G HN 0.782 nan 8.290 nan 0.000 0.490 54 Q N -1.272 118.387 119.800 -0.235 0.000 2.433 54 Q HA 0.707 5.047 4.340 -0.000 0.000 0.279 54 Q C -1.148 174.779 176.000 -0.122 0.000 1.105 54 Q CA -0.980 54.706 55.803 -0.195 0.000 0.815 54 Q CB 3.307 31.866 28.738 -0.297 0.000 1.403 54 Q HN 0.399 nan 8.270 nan 0.000 0.435 55 V N 1.691 121.458 119.914 -0.245 0.000 2.540 55 V HA 0.450 4.570 4.120 -0.000 0.000 0.302 55 V C -1.420 174.446 176.094 -0.380 0.000 1.035 55 V CA -0.726 61.484 62.300 -0.149 0.000 0.873 55 V CB 0.921 32.755 31.823 0.017 0.000 0.992 55 V HN 0.613 nan 8.190 nan 0.000 0.428 56 Y N 2.364 122.683 120.300 0.032 0.000 2.429 56 Y HA 0.550 5.099 4.550 -0.000 0.000 0.342 56 Y C 0.345 176.260 175.900 0.025 0.000 1.004 56 Y CA -1.107 57.004 58.100 0.018 0.000 1.075 56 Y CB 1.489 39.941 38.460 -0.013 0.000 1.214 56 Y HN 0.831 nan 8.280 nan 0.000 0.455 57 D N 0.097 120.601 120.400 0.173 0.000 2.451 57 D HA 0.205 4.845 4.640 -0.000 0.000 0.259 57 D C 1.438 177.796 176.300 0.096 0.000 1.201 57 D CA -0.383 53.685 54.000 0.113 0.000 1.028 57 D CB 0.492 41.352 40.800 0.100 0.000 1.095 57 D HN 0.647 nan 8.370 nan 0.000 0.539 58 G N -0.788 108.050 108.800 0.064 0.000 2.462 58 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 58 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 58 G C 1.007 175.909 174.900 0.004 0.000 1.121 58 G CA 0.298 45.419 45.100 0.035 0.000 0.758 58 G HN 0.518 nan 8.290 nan 0.000 0.559 59 N N 0.467 119.167 118.700 0.001 0.000 2.322 59 N HA 0.127 4.867 4.740 -0.000 0.000 0.194 59 N C 1.628 176.964 175.510 -0.291 0.000 1.126 59 N CA 0.806 53.810 53.050 -0.077 0.000 0.845 59 N CB 0.513 39.031 38.487 0.052 0.000 0.976 59 N HN 0.393 nan 8.380 nan 0.000 0.475 60 G N 0.540 109.237 108.800 -0.172 0.000 2.159 60 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.256 60 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.256 60 G C -0.265 174.593 174.900 -0.071 0.000 0.977 60 G CA 0.055 45.053 45.100 -0.171 0.000 0.652 60 G HN 0.536 nan 8.290 nan 0.000 0.531 61 H N -0.553 118.621 119.070 0.174 0.000 2.511 61 H HA 0.598 5.154 4.556 -0.000 0.000 0.346 61 H C 1.105 176.513 175.328 0.134 0.000 1.128 61 H CA -0.780 55.361 56.048 0.155 0.000 1.342 61 H CB 1.047 30.862 29.762 0.088 0.000 1.470 61 H HN 0.197 nan 8.280 nan 0.000 0.546 62 L N 2.228 123.557 121.223 0.176 0.000 2.467 62 L HA 0.062 4.402 4.340 -0.000 0.000 0.270 62 L C -0.296 176.537 176.870 -0.062 0.000 1.205 62 L CA -0.312 54.476 54.840 -0.086 0.000 0.828 62 L CB 0.604 42.601 42.059 -0.103 0.000 1.101 62 L HN 0.376 nan 8.230 nan 0.000 0.479 63 V N 3.892 123.728 119.914 -0.130 0.000 2.311 63 V HA 0.255 4.375 4.120 -0.000 0.000 0.275 63 V C 0.564 176.567 176.094 -0.151 0.000 1.022 63 V CA -0.311 61.929 62.300 -0.099 0.000 0.830 63 V CB 1.020 32.812 31.823 -0.051 0.000 1.012 63 V HN 0.680 nan 8.190 nan 0.000 0.452 64 R N 2.548 122.877 120.500 -0.286 0.000 2.609 64 R HA 0.218 4.557 4.340 -0.000 0.000 0.326 64 R C -0.243 175.828 176.300 -0.382 0.000 1.090 64 R CA 0.043 55.883 56.100 -0.434 0.000 1.072 64 R CB 0.175 29.923 30.300 -0.920 0.000 1.330 64 R HN 0.887 nan 8.270 nan 0.000 0.572 65 D N -1.629 118.693 120.400 -0.130 0.000 2.740 65 D HA -0.023 4.617 4.640 -0.000 0.000 0.305 65 D C -0.138 176.215 176.300 0.089 0.000 1.583 65 D CA -0.417 53.601 54.000 0.031 0.000 0.790 65 D CB -0.034 40.733 40.800 -0.056 0.000 1.187 65 D HN -0.026 nan 8.370 nan 0.000 0.447 66 S N -0.367 115.435 115.700 0.170 0.000 2.632 66 S HA 0.681 5.151 4.470 -0.000 0.000 0.271 66 S C -0.435 174.408 174.600 0.406 0.000 1.260 66 S CA -0.837 57.485 58.200 0.203 0.000 1.010 66 S CB 1.269 64.534 63.200 0.109 0.000 0.965 66 S HN 0.227 nan 8.310 nan 0.000 0.534 67 F N 1.367 121.438 119.950 0.200 0.000 2.529 67 F HA 0.759 5.286 4.527 -0.000 0.000 0.320 67 F C -1.870 174.045 175.800 0.191 0.000 1.118 67 F CA -1.232 56.908 58.000 0.233 0.000 0.915 67 F CB 1.157 40.270 39.000 0.189 0.000 1.161 67 F HN 0.560 nan 8.300 nan 0.000 0.445 68 L N 4.675 125.447 121.223 -0.751 0.000 2.388 68 L HA 0.571 4.911 4.340 -0.000 0.000 0.264 68 L C -1.042 175.356 176.870 -0.786 0.000 0.998 68 L CA -0.536 53.940 54.840 -0.607 0.000 0.817 68 L CB 2.407 44.098 42.059 -0.613 0.000 1.338 68 L HN 0.564 nan 8.230 nan 0.000 0.414 69 E N 1.134 121.079 120.200 -0.424 0.000 2.248 69 E HA 0.700 5.050 4.350 -0.000 0.000 0.267 69 E C -1.387 175.060 176.600 -0.254 0.000 0.877 69 E CA -0.814 55.369 56.400 -0.361 0.000 0.759 69 E CB 3.006 32.676 29.700 -0.050 0.000 1.182 69 E HN 0.393 nan 8.360 nan 0.000 0.418 70 V N -0.400 119.297 119.914 -0.362 0.000 2.823 70 V HA 0.664 4.783 4.120 -0.000 0.000 0.312 70 V C -1.097 175.049 176.094 0.087 0.000 1.072 70 V CA -0.864 61.361 62.300 -0.125 0.000 0.937 70 V CB 2.199 33.907 31.823 -0.192 0.000 1.013 70 V HN 0.824 nan 8.190 nan 0.000 0.430 71 W N 5.338 126.655 121.300 0.028 0.000 2.830 71 W HA 0.695 5.355 4.660 0.000 0.000 0.335 71 W C -1.435 175.220 176.519 0.227 0.000 1.043 71 W CA -0.469 56.991 57.345 0.192 0.000 1.239 71 W CB 2.122 31.735 29.460 0.254 0.000 1.378 71 W HN 1.031 nan 8.180 nan 0.000 0.456 72 Q N 3.844 123.558 119.800 -0.145 0.000 2.462 72 Q HA 0.770 5.110 4.340 -0.000 0.000 0.285 72 Q C -1.370 174.268 176.000 -0.603 0.000 1.035 72 Q CA -0.970 54.675 55.803 -0.263 0.000 0.799 72 Q CB 2.024 30.683 28.738 -0.131 0.000 1.452 72 Q HN 0.385 nan 8.270 nan 0.000 0.404 73 A N 1.247 123.501 122.820 -0.944 0.000 2.313 73 A HA 0.457 4.777 4.320 -0.000 0.000 0.261 73 A C -0.311 176.969 177.584 -0.508 0.000 1.090 73 A CA 0.024 51.441 52.037 -1.032 0.000 0.807 73 A CB 0.075 18.426 19.000 -1.083 0.000 1.055 73 A HN 0.879 nan 8.150 nan 0.000 0.492 74 D N -0.151 119.960 120.400 -0.481 0.000 2.447 74 D HA 0.388 5.027 4.640 -0.000 0.000 0.265 74 D C 1.123 177.071 176.300 -0.587 0.000 1.250 74 D CA 0.152 53.662 54.000 -0.816 0.000 1.046 74 D CB 0.279 40.639 40.800 -0.734 0.000 1.095 74 D HN 0.466 nan 8.370 nan 0.000 0.555 75 A N -0.210 122.257 122.820 -0.588 0.000 2.076 75 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 75 A C 1.500 178.916 177.584 -0.280 0.000 1.160 75 A CA 1.177 52.984 52.037 -0.382 0.000 0.653 75 A CB -0.737 18.067 19.000 -0.327 0.000 0.801 75 A HN 0.572 nan 8.150 nan 0.000 0.455 76 N N -0.682 117.859 118.700 -0.264 0.000 2.322 76 N HA 0.154 4.894 4.740 -0.000 0.000 0.194 76 N C 0.977 176.375 175.510 -0.185 0.000 1.126 76 N CA 0.881 53.819 53.050 -0.186 0.000 0.845 76 N CB 0.330 38.733 38.487 -0.141 0.000 0.976 76 N HN 0.617 nan 8.380 nan 0.000 0.475 77 G N 1.265 109.913 108.800 -0.253 0.000 2.198 77 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.257 77 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.257 77 G C -0.373 174.378 174.900 -0.249 0.000 1.042 77 G CA -0.063 44.884 45.100 -0.256 0.000 0.791 77 G HN 0.404 nan 8.290 nan 0.000 0.502 78 E N -0.876 119.159 120.200 -0.275 0.000 2.199 78 E HA 0.510 4.860 4.350 -0.000 0.000 0.269 78 E C -0.877 175.561 176.600 -0.270 0.000 0.899 78 E CA -0.969 55.322 56.400 -0.181 0.000 0.772 78 E CB 1.294 30.945 29.700 -0.083 0.000 1.155 78 E HN 0.246 nan 8.360 nan 0.000 0.408 79 Y N 1.894 122.147 120.300 -0.078 0.000 2.365 79 Y HA 0.059 4.609 4.550 0.000 0.000 0.340 79 Y C 0.355 176.247 175.900 -0.013 0.000 1.016 79 Y CA -0.326 57.686 58.100 -0.147 0.000 1.196 79 Y CB 0.886 39.276 38.460 -0.117 0.000 1.167 79 Y HN 0.221 nan 8.280 nan 0.000 0.509 80 Q N 4.299 124.167 119.800 0.113 0.000 2.503 80 Q HA 0.060 4.400 4.340 -0.000 0.000 0.227 80 Q C 0.288 176.457 176.000 0.282 0.000 1.109 80 Q CA -0.192 55.714 55.803 0.173 0.000 0.922 80 Q CB 0.682 29.519 28.738 0.165 0.000 1.249 80 Q HN 0.814 nan 8.270 nan 0.000 0.530 81 D N 0.472 121.085 120.400 0.355 0.000 2.234 81 D HA -0.074 4.566 4.640 -0.000 0.000 0.205 81 D C 0.361 176.822 176.300 0.269 0.000 0.962 81 D CA 0.175 54.429 54.000 0.424 0.000 0.855 81 D CB 0.143 41.154 40.800 0.352 0.000 0.951 81 D HN 0.286 nan 8.370 nan 0.000 0.500 82 A N 0.697 123.630 122.820 0.188 0.000 2.545 82 A HA 0.146 4.465 4.320 -0.000 0.000 0.297 82 A C -0.721 176.950 177.584 0.145 0.000 1.340 82 A CA -0.444 51.676 52.037 0.138 0.000 1.016 82 A CB -1.228 17.828 19.000 0.093 0.000 1.122 82 A HN 0.276 nan 8.150 nan 0.000 0.537 83 Y N 3.646 123.987 120.300 0.068 0.000 2.465 83 Y HA 0.269 4.819 4.550 0.000 0.000 0.331 83 Y C 0.284 176.216 175.900 0.053 0.000 1.102 83 Y CA 0.851 58.992 58.100 0.068 0.000 1.358 83 Y CB 0.308 38.800 38.460 0.052 0.000 1.213 83 Y HN 0.720 nan 8.280 nan 0.000 0.525 84 N N 5.722 124.187 118.700 -0.391 0.000 2.371 84 N HA 0.145 4.885 4.740 -0.000 0.000 0.280 84 N C -0.241 175.089 175.510 -0.299 0.000 1.084 84 N CA -0.502 52.433 53.050 -0.192 0.000 0.892 84 N CB 1.385 39.827 38.487 -0.075 0.000 1.653 84 N HN 0.820 nan 8.380 nan 0.000 0.480 85 L N 1.841 122.986 121.223 -0.130 0.000 2.376 85 L HA 0.016 4.356 4.340 -0.000 0.000 0.219 85 L C 1.522 178.359 176.870 -0.055 0.000 1.133 85 L CA 0.984 55.777 54.840 -0.079 0.000 0.816 85 L CB 0.057 42.136 42.059 0.034 0.000 0.933 85 L HN 0.607 nan 8.230 nan 0.000 0.449 86 E N -0.389 119.782 120.200 -0.048 0.000 2.122 86 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 86 E C 0.432 177.016 176.600 -0.026 0.000 0.977 86 E CA -0.215 56.172 56.400 -0.021 0.000 0.820 86 E CB 0.153 29.849 29.700 -0.007 0.000 0.770 86 E HN 0.404 nan 8.360 nan 0.000 0.462 87 N N 0.625 119.293 118.700 -0.054 0.000 2.236 87 N HA -0.125 4.615 4.740 -0.000 0.000 0.238 87 N C 0.413 175.921 175.510 -0.004 0.000 1.244 87 N CA 0.542 53.571 53.050 -0.036 0.000 0.848 87 N CB 0.548 38.977 38.487 -0.096 0.000 1.094 87 N HN 0.126 nan 8.380 nan 0.000 0.448 88 A N 0.987 123.837 122.820 0.050 0.000 2.072 88 A HA 0.083 4.403 4.320 -0.000 0.000 0.216 88 A C 0.248 177.928 177.584 0.161 0.000 1.156 88 A CA 0.686 52.778 52.037 0.091 0.000 0.701 88 A CB -0.054 19.002 19.000 0.094 0.000 0.816 88 A HN 0.541 nan 8.150 nan 0.000 0.458 89 F N 0.028 119.956 119.950 -0.037 0.000 2.569 89 F HA 0.540 5.067 4.527 -0.000 0.000 0.312 89 F C -1.536 174.232 175.800 -0.053 0.000 1.109 89 F CA -1.476 56.493 58.000 -0.052 0.000 0.919 89 F CB 1.489 40.445 39.000 -0.074 0.000 1.211 89 F HN -0.072 nan 8.300 nan 0.000 0.446 90 N N 3.154 121.247 118.700 -1.012 0.000 2.314 90 N HA 0.202 4.942 4.740 -0.000 0.000 0.294 90 N C -0.061 174.865 175.510 -0.973 0.000 1.029 90 N CA -0.358 52.288 53.050 -0.675 0.000 0.845 90 N CB 2.201 40.443 38.487 -0.409 0.000 1.321 90 N HN 0.583 nan 8.380 nan 0.000 0.481 91 S N 0.802 116.258 115.700 -0.407 0.000 2.515 91 S HA 0.045 4.515 4.470 -0.000 0.000 0.231 91 S C 0.167 174.845 174.600 0.131 0.000 0.987 91 S CA 0.599 58.656 58.200 -0.238 0.000 0.936 91 S CB -0.125 62.858 63.200 -0.362 0.000 0.766 91 S HN 0.511 nan 8.310 nan 0.000 0.528 92 F N 0.257 120.344 119.950 0.228 0.000 2.546 92 F HA 0.696 5.222 4.527 -0.000 0.000 0.320 92 F C 0.189 176.132 175.800 0.238 0.000 1.076 92 F CA -0.334 57.890 58.000 0.372 0.000 0.928 92 F CB 1.568 40.843 39.000 0.459 0.000 1.189 92 F HN -0.013 nan 8.300 nan 0.000 0.465 93 G N 3.986 112.381 108.800 -0.676 0.000 2.623 93 G HA2 0.592 4.552 3.960 -0.000 0.000 0.290 93 G HA3 0.592 4.552 3.960 -0.000 0.000 0.290 93 G C -2.055 172.440 174.900 -0.675 0.000 1.437 93 G CA -1.106 43.734 45.100 -0.432 0.000 0.798 93 G HN 0.675 nan 8.290 nan 0.000 0.488 94 R N -0.729 119.563 120.500 -0.348 0.000 2.795 94 R HA 0.848 5.187 4.340 -0.000 0.000 0.275 94 R C -1.043 174.924 176.300 -0.555 0.000 0.981 94 R CA -0.745 55.163 56.100 -0.321 0.000 0.917 94 R CB 2.441 32.869 30.300 0.214 0.000 1.202 94 R HN 0.652 nan 8.270 nan 0.000 0.469 95 T N -0.571 113.634 114.554 -0.581 0.000 2.711 95 T HA 0.795 5.145 4.350 -0.000 0.000 0.302 95 T C -1.828 172.756 174.700 -0.193 0.000 1.373 95 T CA -0.222 61.448 62.100 -0.717 0.000 1.000 95 T CB 1.920 70.465 68.868 -0.537 0.000 1.483 95 T HN 0.760 nan 8.240 nan 0.000 0.499 96 A N 0.708 123.564 122.820 0.060 0.000 2.581 96 A HA 0.853 5.173 4.320 -0.000 0.000 0.290 96 A C -0.668 177.056 177.584 0.232 0.000 1.119 96 A CA -0.210 51.967 52.037 0.232 0.000 0.670 96 A CB 1.149 20.363 19.000 0.358 0.000 1.280 96 A HN 1.351 nan 8.150 nan 0.000 0.425 97 T N -1.039 113.649 114.554 0.223 0.000 2.824 97 T HA 0.769 5.119 4.350 -0.000 0.000 0.282 97 T C -0.177 174.587 174.700 0.106 0.000 0.993 97 T CA 0.205 62.398 62.100 0.155 0.000 0.967 97 T CB 1.219 70.166 68.868 0.131 0.000 0.960 97 T HN 1.917 nan 8.240 nan 0.000 0.441 98 T N -0.110 114.470 114.554 0.044 0.000 2.864 98 T HA 0.571 4.921 4.350 -0.000 0.000 0.289 98 T C 0.397 175.086 174.700 -0.019 0.000 1.082 98 T CA -0.968 61.159 62.100 0.045 0.000 1.009 98 T CB 0.873 69.786 68.868 0.075 0.000 1.234 98 T HN 0.309 nan 8.240 nan 0.000 0.526 99 F N 0.589 120.602 119.950 0.106 0.000 2.333 99 F HA 0.043 4.569 4.527 -0.000 0.000 0.300 99 F C 2.000 177.839 175.800 0.064 0.000 1.083 99 F CA 1.028 59.074 58.000 0.077 0.000 1.395 99 F CB -0.356 38.687 39.000 0.071 0.000 1.056 99 F HN 0.539 nan 8.300 nan 0.000 0.529 100 D N -0.316 120.211 120.400 0.211 0.000 2.183 100 D HA 0.132 4.772 4.640 -0.000 0.000 0.205 100 D C 0.633 176.992 176.300 0.098 0.000 0.962 100 D CA 1.047 55.131 54.000 0.140 0.000 0.849 100 D CB 0.020 40.893 40.800 0.121 0.000 0.978 100 D HN 0.089 nan 8.370 nan 0.000 0.488 101 A N -0.390 122.480 122.820 0.083 0.000 2.457 101 A HA 0.585 4.905 4.320 -0.000 0.000 0.283 101 A C 0.857 178.463 177.584 0.037 0.000 1.166 101 A CA -0.345 51.729 52.037 0.061 0.000 0.740 101 A CB 1.361 20.410 19.000 0.082 0.000 1.181 101 A HN 0.065 nan 8.150 nan 0.000 0.446 102 G N 0.744 109.547 108.800 0.005 0.000 3.026 102 G HA2 0.284 4.244 3.960 -0.000 0.000 0.208 102 G HA3 0.284 4.244 3.960 -0.000 0.000 0.208 102 G C 0.299 175.174 174.900 -0.042 0.000 1.169 102 G CA 0.378 45.457 45.100 -0.034 0.000 0.788 102 G HN 0.659 nan 8.290 nan 0.000 0.533 103 E N 0.549 120.730 120.200 -0.032 0.000 2.234 103 E HA 0.388 4.738 4.350 -0.000 0.000 0.266 103 E C -0.286 176.285 176.600 -0.048 0.000 0.877 103 E CA -1.277 55.050 56.400 -0.121 0.000 0.758 103 E CB 1.396 31.001 29.700 -0.157 0.000 1.170 103 E HN 0.310 nan 8.360 nan 0.000 0.415 104 W N 2.771 124.051 121.300 -0.033 0.000 2.332 104 W HA 0.639 5.299 4.660 0.000 0.000 0.351 104 W C -0.725 175.750 176.519 -0.073 0.000 1.195 104 W CA -0.727 56.585 57.345 -0.055 0.000 1.334 104 W CB 0.654 30.070 29.460 -0.072 0.000 1.206 104 W HN 0.523 nan 8.180 nan 0.000 0.637 105 T N 0.020 114.701 114.554 0.212 0.000 2.923 105 T HA 0.653 5.003 4.350 -0.000 0.000 0.311 105 T C -1.736 172.954 174.700 -0.017 0.000 1.183 105 T CA -0.827 61.281 62.100 0.014 0.000 1.020 105 T CB 2.092 70.902 68.868 -0.097 0.000 1.165 105 T HN 0.627 nan 8.240 nan 0.000 0.482 106 L N 2.078 123.230 121.223 -0.118 0.000 2.455 106 L HA 0.589 4.929 4.340 -0.000 0.000 0.264 106 L C -1.358 175.310 176.870 -0.336 0.000 0.968 106 L CA -0.527 54.209 54.840 -0.172 0.000 0.827 106 L CB 1.983 44.049 42.059 0.011 0.000 1.317 106 L HN 0.860 nan 8.230 nan 0.000 0.407 107 H N 3.335 122.429 119.070 0.041 0.000 2.541 107 H HA 0.587 5.143 4.556 -0.000 0.000 0.316 107 H C -0.563 174.803 175.328 0.064 0.000 1.043 107 H CA -0.217 55.872 56.048 0.069 0.000 1.232 107 H CB 1.874 31.679 29.762 0.072 0.000 1.406 107 H HN 0.717 nan 8.280 nan 0.000 0.469 108 T N 1.527 116.164 114.554 0.139 0.000 2.612 108 T HA 0.468 4.818 4.350 -0.000 0.000 0.296 108 T C -1.133 173.555 174.700 -0.019 0.000 1.148 108 T CA -0.398 61.769 62.100 0.111 0.000 1.077 108 T CB 1.013 69.956 68.868 0.126 0.000 1.591 108 T HN 0.369 nan 8.240 nan 0.000 0.479 109 V N 0.368 120.238 119.914 -0.073 0.000 2.864 109 V HA 0.786 4.906 4.120 -0.000 0.000 0.314 109 V C -0.374 175.588 176.094 -0.220 0.000 1.073 109 V CA -1.114 61.038 62.300 -0.248 0.000 0.956 109 V CB 1.501 33.048 31.823 -0.460 0.000 1.023 109 V HN 0.993 nan 8.190 nan 0.000 0.435 110 K N 4.496 124.738 120.400 -0.262 0.000 2.416 110 K HA 0.352 4.672 4.320 -0.000 0.000 0.283 110 K C -2.285 174.098 176.600 -0.361 0.000 1.037 110 K CA -1.252 54.800 56.287 -0.391 0.000 0.995 110 K CB 0.587 32.800 32.500 -0.478 0.000 0.938 110 K HN 0.720 nan 8.250 nan 0.000 0.475 111 P HA 0.079 nan 4.420 nan 0.000 0.275 111 P C -0.166 176.954 177.300 -0.300 0.000 1.228 111 P CA -0.366 62.540 63.100 -0.325 0.000 0.786 111 P CB 1.153 32.679 31.700 -0.291 0.000 0.927 112 G N 1.341 109.957 108.800 -0.307 0.000 2.588 112 G HA2 0.378 4.338 3.960 -0.000 0.000 0.281 112 G HA3 0.378 4.338 3.960 -0.000 0.000 0.281 112 G C -0.505 174.274 174.900 -0.202 0.000 1.236 112 G CA -0.579 44.382 45.100 -0.231 0.000 0.969 112 G HN 0.363 nan 8.290 nan 0.000 0.504 113 V N -0.017 119.820 119.914 -0.128 0.000 2.546 113 V HA 0.456 4.576 4.120 -0.000 0.000 0.284 113 V C 0.534 176.595 176.094 -0.056 0.000 1.050 113 V CA -0.301 61.961 62.300 -0.063 0.000 0.981 113 V CB 0.943 32.748 31.823 -0.030 0.000 0.990 113 V HN 0.769 nan 8.190 nan 0.000 0.474 114 V N 1.893 121.807 119.914 -0.000 0.000 2.876 114 V HA 0.720 4.840 4.120 -0.000 0.000 0.312 114 V C -0.551 175.587 176.094 0.073 0.000 1.085 114 V CA -1.067 61.255 62.300 0.037 0.000 0.945 114 V CB 2.235 34.102 31.823 0.072 0.000 1.017 114 V HN 0.708 nan 8.190 nan 0.000 0.428 115 N N 3.295 122.030 118.700 0.057 0.000 2.515 115 N HA 0.379 5.119 4.740 -0.000 0.000 0.279 115 N C -0.132 175.406 175.510 0.048 0.000 1.164 115 N CA -0.323 52.755 53.050 0.046 0.000 0.982 115 N CB 0.711 39.217 38.487 0.030 0.000 1.170 115 N HN 1.046 nan 8.380 nan 0.000 0.474 116 N N -0.224 118.494 118.700 0.029 0.000 2.364 116 N HA 0.189 4.929 4.740 -0.000 0.000 0.264 116 N C 0.681 176.194 175.510 0.006 0.000 1.263 116 N CA -0.296 52.758 53.050 0.007 0.000 0.959 116 N CB 0.021 38.500 38.487 -0.013 0.000 1.204 116 N HN 0.427 nan 8.380 nan 0.000 0.550 117 A N -0.300 122.517 122.820 -0.005 0.000 1.978 117 A HA -0.025 4.295 4.320 -0.000 0.000 0.220 117 A C 2.002 179.587 177.584 0.001 0.000 1.170 117 A CA 2.111 54.146 52.037 -0.002 0.000 0.636 117 A CB -1.350 17.645 19.000 -0.008 0.000 0.810 117 A HN 0.901 nan 8.150 nan 0.000 0.448 118 A N -2.173 120.647 122.820 -0.001 0.000 2.238 118 A HA 0.407 4.727 4.320 -0.000 0.000 0.208 118 A C 1.818 179.404 177.584 0.004 0.000 1.177 118 A CA 1.226 53.264 52.037 0.001 0.000 0.804 118 A CB -0.792 18.208 19.000 -0.001 0.000 0.823 118 A HN 1.874 nan 8.150 nan 0.000 0.482 119 G N -1.914 106.890 108.800 0.007 0.000 2.176 119 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.232 119 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.232 119 G C 0.144 175.051 174.900 0.011 0.000 0.986 119 G CA 0.052 45.158 45.100 0.010 0.000 0.643 119 G HN 0.774 nan 8.290 nan 0.000 0.522 120 V N 2.437 122.357 119.914 0.010 0.000 2.498 120 V HA 0.474 4.594 4.120 -0.000 0.000 0.279 120 V C -1.580 174.527 176.094 0.021 0.000 1.048 120 V CA -1.515 60.792 62.300 0.012 0.000 0.967 120 V CB 1.436 33.263 31.823 0.007 0.000 0.988 120 V HN 0.141 nan 8.190 nan 0.000 0.473 121 P HA 0.284 nan 4.420 nan 0.000 0.275 121 P C -0.540 176.794 177.300 0.058 0.000 1.227 121 P CA -0.105 63.019 63.100 0.040 0.000 0.781 121 P CB 0.509 32.228 31.700 0.031 0.000 0.906 122 M N 1.648 121.305 119.600 0.095 0.000 2.478 122 M HA 0.558 5.038 4.480 -0.000 0.000 0.327 122 M C 0.559 176.986 176.300 0.213 0.000 1.187 122 M CA -0.928 54.455 55.300 0.139 0.000 1.022 122 M CB 1.713 34.395 32.600 0.137 0.000 1.629 122 M HN 0.295 nan 8.290 nan 0.000 0.461 123 A N 2.360 125.354 122.820 0.291 0.000 2.406 123 A HA 0.468 4.788 4.320 -0.000 0.000 0.243 123 A C -2.435 175.374 177.584 0.376 0.000 1.082 123 A CA -1.167 51.059 52.037 0.315 0.000 0.786 123 A CB -0.799 18.411 19.000 0.350 0.000 1.029 123 A HN 0.439 nan 8.150 nan 0.000 0.495 124 P HA 0.126 nan 4.420 nan 0.000 0.264 124 P C -0.602 176.767 177.300 0.115 0.000 1.183 124 P CA 1.029 64.190 63.100 0.102 0.000 0.763 124 P CB 0.214 31.953 31.700 0.065 0.000 0.807 125 H N 1.283 120.277 119.070 -0.126 0.000 3.042 125 H HA 0.517 5.073 4.556 -0.000 0.000 0.346 125 H C -1.391 173.779 175.328 -0.264 0.000 1.294 125 H CA -0.998 54.789 56.048 -0.434 0.000 1.141 125 H CB 0.708 29.920 29.762 -0.917 0.000 1.872 125 H HN 0.167 nan 8.280 nan 0.000 0.541 126 I N 2.167 122.573 120.570 -0.274 0.000 2.406 126 I HA 0.167 4.337 4.170 -0.000 0.000 0.290 126 I C -0.278 175.815 176.117 -0.041 0.000 0.999 126 I CA -0.803 60.404 61.300 -0.156 0.000 1.124 126 I CB 1.544 39.445 38.000 -0.165 0.000 1.289 126 I HN 0.378 nan 8.210 nan 0.000 0.441 127 N N 7.461 126.229 118.700 0.113 0.000 2.514 127 N HA 0.529 5.269 4.740 -0.000 0.000 0.277 127 N C -0.702 174.912 175.510 0.173 0.000 1.126 127 N CA -0.005 53.168 53.050 0.204 0.000 0.978 127 N CB 2.022 40.706 38.487 0.328 0.000 1.106 127 N HN 0.430 nan 8.380 nan 0.000 0.461 128 I N 0.517 121.202 120.570 0.192 0.000 2.730 128 I HA 0.240 4.410 4.170 -0.000 0.000 0.298 128 I C -0.350 175.877 176.117 0.184 0.000 1.089 128 I CA -0.636 60.733 61.300 0.116 0.000 1.041 128 I CB 2.135 40.163 38.000 0.047 0.000 1.235 128 I HN 0.230 nan 8.210 nan 0.000 0.423 129 S N 5.149 120.889 115.700 0.067 0.000 2.561 129 S HA 0.615 5.085 4.470 -0.000 0.000 0.303 129 S C -0.947 173.506 174.600 -0.245 0.000 1.110 129 S CA -0.460 57.705 58.200 -0.057 0.000 1.034 129 S CB 1.903 65.117 63.200 0.023 0.000 1.010 129 S HN 0.403 nan 8.310 nan 0.000 0.482 130 L N 3.704 124.691 121.223 -0.393 0.000 2.329 130 L HA 0.815 5.155 4.340 -0.000 0.000 0.279 130 L C -1.803 174.791 176.870 -0.460 0.000 1.014 130 L CA -0.194 54.464 54.840 -0.303 0.000 0.814 130 L CB 0.529 42.486 42.059 -0.170 0.000 1.257 130 L HN 0.556 nan 8.230 nan 0.000 0.424 131 F N 3.882 123.846 119.950 0.022 0.000 2.577 131 F HA 0.943 5.470 4.527 -0.001 0.000 0.318 131 F C 0.204 176.039 175.800 0.059 0.000 1.065 131 F CA -0.044 58.004 58.000 0.080 0.000 0.929 131 F CB 2.181 41.309 39.000 0.213 0.000 1.237 131 F HN 0.788 nan 8.300 nan 0.000 0.468 132 A N 1.528 124.466 122.820 0.196 0.000 2.522 132 A HA 0.537 4.857 4.320 -0.000 0.000 0.294 132 A C -1.178 176.421 177.584 0.025 0.000 1.001 132 A CA -1.237 50.848 52.037 0.081 0.000 0.642 132 A CB 1.103 20.130 19.000 0.045 0.000 1.326 132 A HN 0.869 nan 8.150 nan 0.000 0.435 133 R N 0.507 120.994 120.500 -0.021 0.000 2.679 133 R HA 0.456 4.796 4.340 -0.000 0.000 0.268 133 R C 0.923 177.210 176.300 -0.021 0.000 1.044 133 R CA 0.944 57.021 56.100 -0.037 0.000 1.105 133 R CB 0.259 30.517 30.300 -0.069 0.000 0.989 133 R HN 2.608 nan 8.270 nan 0.000 0.447 134 G N 2.271 111.059 108.800 -0.020 0.000 2.268 134 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.240 134 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.240 134 G C 0.146 175.028 174.900 -0.030 0.000 1.010 134 G CA 0.162 45.250 45.100 -0.019 0.000 0.618 134 G HN 0.584 nan 8.290 nan 0.000 0.516 135 I N 2.279 122.831 120.570 -0.030 0.000 2.306 135 I HA 0.259 4.429 4.170 -0.000 0.000 0.288 135 I C 1.055 177.155 176.117 -0.028 0.000 1.036 135 I CA -0.939 60.327 61.300 -0.057 0.000 1.221 135 I CB 1.178 39.128 38.000 -0.083 0.000 1.385 135 I HN -0.017 nan 8.210 nan 0.000 0.472 136 N N 5.321 123.998 118.700 -0.038 0.000 2.120 136 N HA -0.009 4.731 4.740 -0.000 0.000 0.188 136 N C 0.375 175.882 175.510 -0.005 0.000 1.024 136 N CA 1.387 54.426 53.050 -0.018 0.000 0.852 136 N CB 0.512 38.982 38.487 -0.028 0.000 1.003 136 N HN 0.518 nan 8.380 nan 0.000 0.424 137 I N 1.672 122.205 120.570 -0.061 0.000 2.545 137 I HA 0.086 4.256 4.170 -0.000 0.000 0.292 137 I C -0.197 175.781 176.117 -0.233 0.000 1.040 137 I CA -0.917 60.328 61.300 -0.091 0.000 1.068 137 I CB 1.431 39.345 38.000 -0.143 0.000 1.251 137 I HN 0.157 nan 8.210 nan 0.000 0.424 138 H N 6.658 125.545 119.070 -0.305 0.000 2.929 138 H HA 0.189 4.745 4.556 -0.000 0.000 0.358 138 H C -1.367 173.570 175.328 -0.652 0.000 1.111 138 H CA -0.195 55.467 56.048 -0.644 0.000 1.409 138 H CB 0.406 29.371 29.762 -1.329 0.000 1.373 138 H HN 0.470 nan 8.280 nan 0.000 0.610 139 L N 3.243 124.074 121.223 -0.654 0.000 2.295 139 L HA 0.255 4.595 4.340 -0.000 0.000 0.285 139 L C 0.364 177.007 176.870 -0.377 0.000 1.035 139 L CA -0.666 53.803 54.840 -0.618 0.000 0.806 139 L CB 1.072 42.563 42.059 -0.947 0.000 1.214 139 L HN 0.570 nan 8.230 nan 0.000 0.426 140 H N 1.312 120.386 119.070 0.007 0.000 2.463 140 H HA 0.567 5.123 4.556 -0.000 0.000 0.332 140 H C -0.379 175.227 175.328 0.463 0.000 1.127 140 H CA -0.226 55.974 56.048 0.254 0.000 1.238 140 H CB 2.366 32.335 29.762 0.345 0.000 1.478 140 H HN 0.537 nan 8.280 nan 0.000 0.499 141 T N 1.582 116.496 114.554 0.600 0.000 2.711 141 T HA 0.470 4.819 4.350 -0.000 0.000 0.302 141 T C -1.087 173.893 174.700 0.467 0.000 1.373 141 T CA -0.762 61.642 62.100 0.505 0.000 1.000 141 T CB 1.840 70.922 68.868 0.357 0.000 1.483 141 T HN 0.619 nan 8.240 nan 0.000 0.499 142 R N 0.768 121.503 120.500 0.392 0.000 2.744 142 R HA 0.670 5.010 4.340 -0.000 0.000 0.279 142 R C -1.323 174.860 176.300 -0.195 0.000 0.977 142 R CA -0.832 55.338 56.100 0.116 0.000 0.906 142 R CB 2.163 32.531 30.300 0.113 0.000 1.197 142 R HN 0.555 nan 8.270 nan 0.000 0.463 143 L N 2.548 123.441 121.223 -0.550 0.000 2.307 143 L HA 0.538 4.878 4.340 -0.000 0.000 0.284 143 L C -1.560 174.802 176.870 -0.847 0.000 1.023 143 L CA -0.492 53.740 54.840 -1.014 0.000 0.810 143 L CB 0.751 42.070 42.059 -1.234 0.000 1.231 143 L HN 0.565 nan 8.230 nan 0.000 0.423 144 Y N 3.310 123.223 120.300 -0.645 0.000 2.562 144 Y HA 0.545 5.095 4.550 -0.000 0.000 0.343 144 Y C -0.758 174.752 175.900 -0.651 0.000 1.025 144 Y CA -0.405 57.400 58.100 -0.492 0.000 1.082 144 Y CB 1.945 40.316 38.460 -0.148 0.000 1.264 144 Y HN 0.373 nan 8.280 nan 0.000 0.478 145 F N 1.251 121.214 119.950 0.021 0.000 2.436 145 F HA 0.213 4.740 4.527 -0.000 0.000 0.340 145 F C 1.069 176.914 175.800 0.075 0.000 1.113 145 F CA -1.078 56.868 58.000 -0.090 0.000 1.022 145 F CB 1.023 39.827 39.000 -0.328 0.000 1.128 145 F HN 0.586 nan 8.300 nan 0.000 0.466 146 D N 0.622 121.203 120.400 0.303 0.000 2.218 146 D HA -0.211 4.429 4.640 -0.000 0.000 0.204 146 D C 0.947 177.376 176.300 0.215 0.000 0.976 146 D CA 1.215 55.353 54.000 0.230 0.000 0.853 146 D CB -0.565 40.358 40.800 0.205 0.000 0.939 146 D HN 0.591 nan 8.370 nan 0.000 0.481 147 D N 0.053 120.622 120.400 0.282 0.000 2.344 147 D HA -0.067 4.573 4.640 -0.000 0.000 0.242 147 D C 0.178 176.566 176.300 0.146 0.000 1.159 147 D CA 0.049 54.167 54.000 0.197 0.000 0.859 147 D CB -0.286 40.641 40.800 0.211 0.000 0.925 147 D HN 0.224 nan 8.370 nan 0.000 0.510 148 E N -0.258 120.033 120.200 0.151 0.000 3.428 148 E HA 0.273 4.623 4.350 -0.000 0.000 0.191 148 E C 1.088 177.743 176.600 0.092 0.000 0.980 148 E CA -0.160 56.309 56.400 0.115 0.000 1.305 148 E CB 0.972 30.758 29.700 0.144 0.000 1.105 148 E HN 0.253 nan 8.360 nan 0.000 0.455 149 A N 0.962 123.827 122.820 0.076 0.000 1.915 149 A HA -0.346 3.974 4.320 -0.000 0.000 0.220 149 A C 2.155 179.758 177.584 0.032 0.000 1.198 149 A CA 1.958 54.023 52.037 0.047 0.000 0.647 149 A CB -0.356 18.668 19.000 0.039 0.000 0.825 149 A HN 0.280 nan 8.150 nan 0.000 0.456 150 Q N -1.195 118.624 119.800 0.033 0.000 2.014 150 Q HA -0.190 4.150 4.340 -0.000 0.000 0.207 150 Q C 2.459 178.474 176.000 0.024 0.000 0.993 150 Q CA 2.036 57.853 55.803 0.023 0.000 0.850 150 Q CB -0.396 28.354 28.738 0.021 0.000 0.916 150 Q HN 0.721 nan 8.270 nan 0.000 0.417 151 A N 0.901 123.745 122.820 0.040 0.000 1.930 151 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 151 A C 1.684 179.293 177.584 0.042 0.000 1.175 151 A CA 1.526 53.593 52.037 0.050 0.000 0.627 151 A CB -0.534 18.510 19.000 0.073 0.000 0.815 151 A HN 0.368 nan 8.150 nan 0.000 0.443 152 N N 0.859 119.579 118.700 0.033 0.000 2.149 152 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 152 N C 1.712 177.180 175.510 -0.070 0.000 1.019 152 N CA 1.533 54.557 53.050 -0.043 0.000 0.857 152 N CB -0.574 37.873 38.487 -0.067 0.000 0.997 152 N HN 0.486 nan 8.380 nan 0.000 0.426 153 A N 0.609 123.410 122.820 -0.031 0.000 2.119 153 A HA -0.025 4.294 4.320 -0.000 0.000 0.217 153 A C 1.842 179.409 177.584 -0.027 0.000 1.153 153 A CA 1.086 53.103 52.037 -0.032 0.000 0.692 153 A CB 0.062 19.053 19.000 -0.016 0.000 0.799 153 A HN 0.019 nan 8.150 nan 0.000 0.458 154 K N -1.163 119.227 120.400 -0.016 0.000 2.353 154 K HA 0.124 4.444 4.320 -0.000 0.000 0.195 154 K C 0.228 176.824 176.600 -0.007 0.000 1.031 154 K CA -0.129 56.153 56.287 -0.008 0.000 1.079 154 K CB -0.813 31.691 32.500 0.006 0.000 0.857 154 K HN 0.403 nan 8.250 nan 0.000 0.535 155 C N 4.705 123.994 119.300 -0.017 0.000 2.633 155 C HA 0.074 4.534 4.460 -0.000 0.000 0.415 155 C C -0.680 174.296 174.990 -0.023 0.000 1.393 155 C CA -1.431 57.584 59.018 -0.006 0.000 1.700 155 C CB 0.399 28.121 27.740 -0.030 0.000 2.541 155 C HN 0.293 nan 8.230 nan 0.000 0.603 156 P HA -0.077 nan 4.420 nan 0.000 0.223 156 P C 1.361 178.642 177.300 -0.031 0.000 1.151 156 P CA 1.359 64.448 63.100 -0.019 0.000 0.787 156 P CB 0.105 31.796 31.700 -0.015 0.000 0.788 157 V N -0.246 119.643 119.914 -0.042 0.000 2.379 157 V HA -0.123 3.997 4.120 -0.000 0.000 0.243 157 V C 2.596 178.688 176.094 -0.003 0.000 1.035 157 V CA 0.982 63.246 62.300 -0.061 0.000 1.035 157 V CB -1.139 30.595 31.823 -0.148 0.000 0.673 157 V HN -0.004 nan 8.190 nan 0.000 0.457 158 L N 0.825 122.016 121.223 -0.053 0.000 2.046 158 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 158 L C 2.099 178.943 176.870 -0.043 0.000 1.077 158 L CA 1.794 56.570 54.840 -0.106 0.000 0.747 158 L CB -1.041 40.804 42.059 -0.358 0.000 0.896 158 L HN 0.354 nan 8.230 nan 0.000 0.432 159 N N -0.674 118.002 118.700 -0.041 0.000 2.573 159 N HA -0.097 4.642 4.740 -0.000 0.000 0.187 159 N C 1.642 177.154 175.510 0.003 0.000 1.107 159 N CA 0.635 53.673 53.050 -0.021 0.000 0.918 159 N CB 0.053 38.527 38.487 -0.022 0.000 0.966 159 N HN 0.410 nan 8.380 nan 0.000 0.448 160 L N 0.617 121.854 121.223 0.024 0.000 2.418 160 L HA 0.161 4.501 4.340 -0.000 0.000 0.218 160 L C 0.535 177.444 176.870 0.064 0.000 1.125 160 L CA 0.178 55.045 54.840 0.046 0.000 0.835 160 L CB 0.099 42.192 42.059 0.057 0.000 0.953 160 L HN 0.005 nan 8.230 nan 0.000 0.454 161 I N 0.297 120.905 120.570 0.064 0.000 2.421 161 I HA -0.030 4.140 4.170 -0.000 0.000 0.291 161 I C 1.297 177.424 176.117 0.016 0.000 1.089 161 I CA -0.061 61.267 61.300 0.047 0.000 1.354 161 I CB 0.782 38.803 38.000 0.035 0.000 1.413 161 I HN 0.177 nan 8.210 nan 0.000 0.513 162 E N 4.501 124.710 120.200 0.015 0.000 2.048 162 E HA -0.204 4.146 4.350 -0.000 0.000 0.202 162 E C 0.255 176.853 176.600 -0.004 0.000 1.021 162 E CA 1.164 57.568 56.400 0.006 0.000 0.825 162 E CB 0.009 29.712 29.700 0.005 0.000 0.756 162 E HN 0.594 nan 8.360 nan 0.000 0.454 163 Q N 0.372 120.166 119.800 -0.010 0.000 2.322 163 Q HA 0.126 4.466 4.340 -0.000 0.000 0.256 163 Q C -1.924 174.063 176.000 -0.022 0.000 0.960 163 Q CA -1.796 53.997 55.803 -0.016 0.000 0.934 163 Q CB 1.248 29.974 28.738 -0.019 0.000 1.200 163 Q HN -0.018 nan 8.270 nan 0.000 0.435 164 P HA -0.240 nan 4.420 nan 0.000 0.217 164 P C 0.744 178.027 177.300 -0.028 0.000 1.151 164 P CA 1.555 64.639 63.100 -0.025 0.000 0.849 164 P CB 0.484 32.172 31.700 -0.020 0.000 0.787 165 Q N -0.970 118.814 119.800 -0.027 0.000 2.170 165 Q HA -0.115 4.224 4.340 -0.000 0.000 0.203 165 Q C 2.124 178.100 176.000 -0.039 0.000 0.976 165 Q CA 1.343 57.128 55.803 -0.030 0.000 0.858 165 Q CB -0.669 28.051 28.738 -0.029 0.000 0.907 165 Q HN 0.319 nan 8.270 nan 0.000 0.433 166 R N 0.285 120.759 120.500 -0.044 0.000 2.115 166 R HA 0.053 4.393 4.340 -0.000 0.000 0.226 166 R C 2.177 178.440 176.300 -0.061 0.000 1.100 166 R CA 0.861 56.924 56.100 -0.061 0.000 0.980 166 R CB -0.149 30.112 30.300 -0.066 0.000 0.875 166 R HN 0.246 nan 8.270 nan 0.000 0.445 167 R N 0.900 121.372 120.500 -0.048 0.000 2.127 167 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 167 R C 1.963 178.240 176.300 -0.039 0.000 1.134 167 R CA 1.287 57.356 56.100 -0.051 0.000 0.975 167 R CB -0.156 30.105 30.300 -0.064 0.000 0.865 167 R HN 0.328 nan 8.270 nan 0.000 0.447 168 E N -0.177 120.006 120.200 -0.028 0.000 2.209 168 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 168 E C 1.833 178.444 176.600 0.018 0.000 0.993 168 E CA 1.700 58.096 56.400 -0.005 0.000 0.819 168 E CB 0.029 29.723 29.700 -0.010 0.000 0.745 168 E HN 0.464 nan 8.360 nan 0.000 0.477 169 T N -1.206 113.342 114.554 -0.010 0.000 3.007 169 T HA -0.077 4.273 4.350 -0.000 0.000 0.270 169 T C 1.600 176.363 174.700 0.104 0.000 1.107 169 T CA 0.610 62.700 62.100 -0.017 0.000 1.118 169 T CB -0.093 68.710 68.868 -0.108 0.000 0.889 169 T HN 0.109 nan 8.240 nan 0.000 0.506 170 L N 0.098 121.421 121.223 0.166 0.000 2.592 170 L HA 0.431 4.771 4.340 -0.000 0.000 0.227 170 L C 0.411 177.479 176.870 0.329 0.000 1.127 170 L CA -0.016 55.031 54.840 0.345 0.000 0.884 170 L CB -0.128 42.090 42.059 0.265 0.000 1.065 170 L HN 0.296 nan 8.230 nan 0.000 0.457 171 I N 0.801 121.516 120.570 0.241 0.000 2.304 171 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 171 I C 0.604 176.857 176.117 0.227 0.000 1.018 171 I CA -0.365 61.036 61.300 0.168 0.000 1.260 171 I CB 1.361 39.423 38.000 0.103 0.000 1.390 171 I HN -0.061 nan 8.210 nan 0.000 0.475 172 A N 5.268 128.173 122.820 0.142 0.000 2.401 172 A HA 0.622 4.942 4.320 -0.000 0.000 0.259 172 A C 0.333 178.095 177.584 0.298 0.000 1.103 172 A CA -0.487 51.694 52.037 0.239 0.000 0.789 172 A CB 0.280 19.296 19.000 0.026 0.000 1.035 172 A HN 0.742 nan 8.150 nan 0.000 0.491 173 K N 2.659 123.230 120.400 0.284 0.000 2.211 173 K HA 0.452 4.772 4.320 -0.000 0.000 0.275 173 K C 0.224 176.964 176.600 0.232 0.000 1.024 173 K CA -0.596 55.830 56.287 0.231 0.000 0.887 173 K CB 0.484 33.062 32.500 0.131 0.000 1.084 173 K HN 0.917 nan 8.250 nan 0.000 0.463 174 R N 1.059 121.671 120.500 0.187 0.000 2.590 174 R HA 0.436 4.776 4.340 -0.000 0.000 0.274 174 R C 0.102 176.325 176.300 -0.129 0.000 1.061 174 R CA 0.721 56.730 56.100 -0.153 0.000 1.081 174 R CB -0.093 30.087 30.300 -0.201 0.000 0.984 174 R HN 1.032 nan 8.270 nan 0.000 0.448 175 C N 0.126 119.301 119.300 -0.207 0.000 3.251 175 C HA 0.668 5.128 4.460 -0.000 0.000 0.376 175 C C -1.088 173.821 174.990 -0.135 0.000 1.791 175 C CA -0.968 57.980 59.018 -0.116 0.000 1.163 175 C CB 1.369 29.073 27.740 -0.060 0.000 2.128 175 C HN 0.913 nan 8.230 nan 0.000 0.429 176 E N -0.331 119.821 120.200 -0.080 0.000 2.321 176 E HA 0.656 5.006 4.350 -0.000 0.000 0.278 176 E C -2.056 174.522 176.600 -0.036 0.000 0.902 176 E CA -0.402 55.960 56.400 -0.063 0.000 0.758 176 E CB 2.397 32.065 29.700 -0.053 0.000 1.213 176 E HN 0.642 nan 8.360 nan 0.000 0.426 177 V N 4.692 124.593 119.914 -0.022 0.000 2.376 177 V HA 0.233 4.353 4.120 -0.000 0.000 0.287 177 V C -0.728 175.370 176.094 0.006 0.000 1.015 177 V CA -0.524 61.773 62.300 -0.006 0.000 0.834 177 V CB 1.540 33.363 31.823 -0.000 0.000 1.001 177 V HN 0.938 nan 8.190 nan 0.000 0.428 178 D N 4.202 124.605 120.400 0.004 0.000 2.772 178 D HA -0.198 4.442 4.640 -0.000 0.000 0.233 178 D C 1.327 177.630 176.300 0.004 0.000 1.143 178 D CA 1.460 55.465 54.000 0.008 0.000 0.700 178 D CB -1.217 39.594 40.800 0.019 0.000 1.076 178 D HN 1.377 nan 8.370 nan 0.000 0.430 179 G N -0.352 108.445 108.800 -0.004 0.000 2.189 179 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.267 179 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.267 179 G C 0.361 175.256 174.900 -0.008 0.000 0.975 179 G CA 1.236 46.331 45.100 -0.009 0.000 0.644 179 G HN 0.741 nan 8.290 nan 0.000 0.537 180 K N 1.215 121.616 120.400 0.001 0.000 2.174 180 K HA 0.610 4.930 4.320 -0.000 0.000 0.275 180 K C 0.432 177.025 176.600 -0.012 0.000 1.015 180 K CA -0.038 56.256 56.287 0.012 0.000 0.933 180 K CB 0.709 33.235 32.500 0.043 0.000 1.025 180 K HN 0.011 nan 8.250 nan 0.000 0.463 181 T N 2.714 117.257 114.554 -0.017 0.000 2.853 181 T HA 0.450 4.800 4.350 -0.000 0.000 0.298 181 T C -0.380 174.279 174.700 -0.068 0.000 0.978 181 T CA 0.118 62.170 62.100 -0.080 0.000 1.152 181 T CB 0.680 69.506 68.868 -0.070 0.000 0.914 181 T HN 0.688 nan 8.240 nan 0.000 0.539 182 A N 3.151 125.871 122.820 -0.166 0.000 2.532 182 A HA 0.847 5.167 4.320 -0.000 0.000 0.290 182 A C -1.846 175.614 177.584 -0.207 0.000 1.143 182 A CA -0.883 51.106 52.037 -0.080 0.000 0.728 182 A CB 1.411 20.386 19.000 -0.043 0.000 1.317 182 A HN 0.770 nan 8.150 nan 0.000 0.414 183 Y N -0.421 119.922 120.300 0.072 0.000 2.401 183 Y HA 0.557 5.107 4.550 -0.000 0.000 0.330 183 Y C 0.022 175.957 175.900 0.058 0.000 1.071 183 Y CA -0.432 57.734 58.100 0.110 0.000 1.049 183 Y CB 2.031 40.621 38.460 0.216 0.000 1.239 183 Y HN 0.811 nan 8.280 nan 0.000 0.437 184 R N 3.229 123.850 120.500 0.202 0.000 2.346 184 R HA 0.587 4.927 4.340 -0.000 0.000 0.311 184 R C -1.980 174.455 176.300 0.224 0.000 0.983 184 R CA -0.506 55.652 56.100 0.096 0.000 0.880 184 R CB 0.710 31.029 30.300 0.032 0.000 1.100 184 R HN 0.632 nan 8.270 nan 0.000 0.453 185 F N 4.563 124.516 119.950 0.005 0.000 2.610 185 F HA 0.355 4.882 4.527 -0.000 0.000 0.355 185 F C -1.298 174.596 175.800 0.157 0.000 1.140 185 F CA -0.962 57.106 58.000 0.114 0.000 1.037 185 F CB 1.088 40.209 39.000 0.201 0.000 1.287 185 F HN 0.524 nan 8.300 nan 0.000 0.457 186 D N 6.173 126.435 120.400 -0.230 0.000 2.175 186 D HA 0.457 5.097 4.640 -0.000 0.000 0.248 186 D C -0.161 175.942 176.300 -0.329 0.000 1.047 186 D CA 0.094 54.016 54.000 -0.130 0.000 0.883 186 D CB 2.403 43.237 40.800 0.057 0.000 1.180 186 D HN 0.412 nan 8.370 nan 0.000 0.438 187 I N 1.713 122.226 120.570 -0.095 0.000 2.404 187 I HA 0.324 4.493 4.170 -0.000 0.000 0.293 187 I C 0.206 176.378 176.117 0.092 0.000 0.992 187 I CA -0.734 60.515 61.300 -0.085 0.000 1.149 187 I CB 1.391 39.418 38.000 0.045 0.000 1.315 187 I HN -0.029 nan 8.210 nan 0.000 0.446 188 R N 6.604 127.136 120.500 0.054 0.000 2.310 188 R HA 0.444 4.784 4.340 -0.000 0.000 0.316 188 R C 0.611 177.008 176.300 0.163 0.000 1.004 188 R CA -0.504 55.661 56.100 0.108 0.000 0.900 188 R CB 1.496 31.805 30.300 0.015 0.000 1.152 188 R HN 0.672 nan 8.270 nan 0.000 0.513 189 I N 0.672 121.372 120.570 0.216 0.000 2.286 189 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 189 I C 1.002 177.249 176.117 0.216 0.000 1.115 189 I CA 1.507 62.966 61.300 0.266 0.000 1.392 189 I CB 0.035 38.095 38.000 0.099 0.000 1.065 189 I HN 0.522 nan 8.210 nan 0.000 0.418 190 Q N -0.416 119.456 119.800 0.120 0.000 2.391 190 Q HA 0.472 4.811 4.340 -0.000 0.000 0.279 190 Q C -0.404 175.616 176.000 0.032 0.000 1.028 190 Q CA 0.126 55.972 55.803 0.072 0.000 0.836 190 Q CB 2.335 31.104 28.738 0.053 0.000 1.414 190 Q HN 0.307 nan 8.270 nan 0.000 0.397 191 G N 2.096 110.903 108.800 0.012 0.000 2.466 191 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 191 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 191 G C -0.851 174.031 174.900 -0.029 0.000 1.237 191 G CA -0.177 44.916 45.100 -0.012 0.000 0.954 191 G HN 0.694 nan 8.290 nan 0.000 0.580 192 E N 1.517 121.690 120.200 -0.045 0.000 2.493 192 E HA 0.375 4.725 4.350 -0.000 0.000 0.255 192 E C 1.328 177.887 176.600 -0.069 0.000 0.999 192 E CA 1.221 57.587 56.400 -0.057 0.000 0.934 192 E CB -0.341 29.318 29.700 -0.068 0.000 0.940 192 E HN 2.309 nan 8.360 nan 0.000 0.473 193 G N 4.051 112.810 108.800 -0.068 0.000 2.221 193 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.265 193 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.265 193 G C 0.096 174.942 174.900 -0.091 0.000 1.041 193 G CA 0.583 45.635 45.100 -0.081 0.000 0.807 193 G HN 0.682 nan 8.290 nan 0.000 0.502 194 E N 0.679 120.833 120.200 -0.077 0.000 2.465 194 E HA 0.273 4.623 4.350 -0.000 0.000 0.260 194 E C 0.789 177.276 176.600 -0.188 0.000 0.980 194 E CA 0.331 56.684 56.400 -0.078 0.000 0.927 194 E CB 0.284 29.962 29.700 -0.036 0.000 0.934 194 E HN 0.255 nan 8.360 nan 0.000 0.459 195 T N 2.938 117.307 114.554 -0.308 0.000 2.918 195 T HA 0.091 4.441 4.350 -0.000 0.000 0.302 195 T C -0.109 174.065 174.700 -0.876 0.000 1.045 195 T CA -0.690 61.077 62.100 -0.556 0.000 1.114 195 T CB 1.017 69.490 68.868 -0.658 0.000 0.965 195 T HN 0.267 nan 8.240 nan 0.000 0.540 196 V N 3.631 123.143 119.914 -0.671 0.000 2.572 196 V HA 0.264 4.383 4.120 -0.000 0.000 0.291 196 V C -0.430 175.090 176.094 -0.956 0.000 1.039 196 V CA 0.152 62.055 62.300 -0.662 0.000 1.055 196 V CB -0.307 31.210 31.823 -0.510 0.000 0.969 196 V HN 0.612 nan 8.190 nan 0.000 0.482 197 F N 4.464 124.201 119.950 -0.356 0.000 2.520 197 F HA 0.691 5.218 4.527 0.000 0.000 0.322 197 F C -0.205 175.451 175.800 -0.239 0.000 1.103 197 F CA -0.985 56.863 58.000 -0.252 0.000 0.926 197 F CB 1.514 40.447 39.000 -0.111 0.000 1.154 197 F HN 0.251 nan 8.300 nan 0.000 0.453 198 F N 0.662 120.803 119.950 0.318 0.000 2.497 198 F HA 0.488 5.014 4.527 -0.000 0.000 0.331 198 F C -0.151 175.730 175.800 0.134 0.000 1.060 198 F CA -0.970 57.170 58.000 0.234 0.000 0.989 198 F CB 1.124 40.316 39.000 0.319 0.000 1.245 198 F HN 0.255 nan 8.300 nan 0.000 0.486 199 D N 0.835 121.415 120.400 0.300 0.000 2.757 199 D HA 0.510 5.150 4.640 -0.000 0.000 0.249 199 D C -1.263 175.061 176.300 0.041 0.000 1.168 199 D CA -0.180 53.835 54.000 0.026 0.000 0.870 199 D CB 1.014 41.835 40.800 0.036 0.000 1.411 199 D HN 0.251 nan 8.370 nan 0.000 0.525 200 F N 0.000 119.928 119.950 -0.036 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.953 58.000 -0.078 0.000 1.383 200 F CB 0.000 38.914 39.000 -0.143 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574