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 2ny7_1_L DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPGT LSLSPGERAT FScRSSHIRS RRVAWYQHKP GQAPRLVIHG DATA SEQUENCE VSNRASGISD RFSGSGSGTD FTLTITRVEP EDFALYYcQV YGASSYTFGQ DATA SEQUENCE GTKLERKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LRSPVTKSFN RGEC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.543 176.600 -0.095 0.000 1.382 1 E CA 0.000 56.352 56.400 -0.081 0.000 0.976 1 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 2 I N 2.044 122.482 120.570 -0.220 0.000 2.517 2 I HA 0.096 4.266 4.170 0.000 0.000 0.285 2 I C -0.352 175.779 176.117 0.024 0.000 1.106 2 I CA -0.150 61.067 61.300 -0.138 0.000 1.402 2 I CB 0.358 38.242 38.000 -0.193 0.000 1.399 2 I HN 0.125 nan 8.210 nan 0.000 0.535 3 V N 8.146 128.128 119.914 0.114 0.000 2.384 3 V HA 0.379 4.499 4.120 0.000 0.000 0.287 3 V C 0.102 176.258 176.094 0.104 0.000 1.020 3 V CA -0.577 61.784 62.300 0.101 0.000 0.850 3 V CB 1.578 33.464 31.823 0.105 0.000 0.987 3 V HN 0.464 nan 8.190 nan 0.000 0.436 4 L N 4.404 125.681 121.223 0.091 0.000 2.295 4 L HA 0.626 4.966 4.340 0.000 0.000 0.285 4 L C 0.043 176.982 176.870 0.115 0.000 1.035 4 L CA -0.147 54.749 54.840 0.093 0.000 0.806 4 L CB 1.865 43.957 42.059 0.056 0.000 1.214 4 L HN 0.565 nan 8.230 nan 0.000 0.426 5 T N 2.495 117.121 114.554 0.121 0.000 2.847 5 T HA 0.344 4.694 4.350 0.000 0.000 0.291 5 T C -0.407 174.384 174.700 0.153 0.000 0.998 5 T CA -0.610 61.567 62.100 0.128 0.000 0.967 5 T CB 1.478 70.410 68.868 0.107 0.000 0.954 5 T HN 0.481 nan 8.240 nan 0.000 0.441 6 Q N 1.758 121.663 119.800 0.176 0.000 2.227 6 Q HA 0.716 5.056 4.340 0.000 0.000 0.245 6 Q C -0.130 175.985 176.000 0.192 0.000 0.926 6 Q CA -0.748 55.189 55.803 0.224 0.000 0.895 6 Q CB 1.524 30.427 28.738 0.276 0.000 1.230 6 Q HN 0.784 nan 8.270 nan 0.000 0.450 7 S N 0.673 116.495 115.700 0.204 0.000 2.556 7 S HA 0.685 5.155 4.470 0.000 0.000 0.271 7 S C -2.869 171.808 174.600 0.129 0.000 1.135 7 S CA -1.407 56.879 58.200 0.143 0.000 0.858 7 S CB 2.025 65.286 63.200 0.101 0.000 1.114 7 S HN 0.332 nan 8.310 nan 0.000 0.468 8 P HA 0.307 nan 4.420 nan 0.000 0.276 8 P C 1.145 178.502 177.300 0.095 0.000 1.261 8 P CA -0.203 62.932 63.100 0.059 0.000 0.800 8 P CB 0.273 31.982 31.700 0.014 0.000 1.066 9 G N 0.270 109.120 108.800 0.084 0.000 2.418 9 G HA2 -0.080 3.880 3.960 0.000 0.000 0.217 9 G HA3 -0.080 3.880 3.960 0.000 0.000 0.217 9 G C 0.163 175.124 174.900 0.101 0.000 1.158 9 G CA 0.929 46.086 45.100 0.095 0.000 0.771 9 G HN 0.563 nan 8.290 nan 0.000 0.545 10 T N -0.115 114.484 114.554 0.076 0.000 2.881 10 T HA 0.505 4.855 4.350 0.000 0.000 0.290 10 T C -1.617 173.118 174.700 0.058 0.000 1.000 10 T CA -0.440 61.711 62.100 0.085 0.000 0.978 10 T CB 2.414 71.319 68.868 0.063 0.000 0.997 10 T HN 0.032 nan 8.240 nan 0.000 0.443 11 L N 3.357 124.621 121.223 0.068 0.000 2.319 11 L HA 0.611 4.951 4.340 0.000 0.000 0.281 11 L C -0.474 176.449 176.870 0.089 0.000 1.005 11 L CA -0.141 54.699 54.840 0.000 0.000 0.828 11 L CB 1.435 43.390 42.059 -0.174 0.000 1.227 11 L HN 0.584 nan 8.230 nan 0.000 0.415 12 S N 6.458 122.212 115.700 0.090 0.000 2.461 12 S HA 0.758 5.228 4.470 0.000 0.000 0.322 12 S C -0.467 174.209 174.600 0.127 0.000 1.063 12 S CA -0.462 57.830 58.200 0.154 0.000 1.120 12 S CB 0.385 63.702 63.200 0.195 0.000 0.968 12 S HN 0.474 nan 8.310 nan 0.000 0.467 13 L N 1.471 122.801 121.223 0.178 0.000 2.376 13 L HA 0.592 4.932 4.340 0.000 0.000 0.258 13 L C -0.021 176.974 176.870 0.209 0.000 1.013 13 L CA -0.770 54.160 54.840 0.149 0.000 0.822 13 L CB 2.243 44.359 42.059 0.095 0.000 1.388 13 L HN 0.408 nan 8.230 nan 0.000 0.413 14 S N 0.656 116.434 115.700 0.131 0.000 2.616 14 S HA 0.475 4.945 4.470 0.000 0.000 0.277 14 S C -2.501 172.189 174.600 0.150 0.000 1.234 14 S CA -1.129 57.153 58.200 0.137 0.000 1.028 14 S CB 1.297 64.530 63.200 0.054 0.000 0.988 14 S HN 0.312 nan 8.310 nan 0.000 0.522 15 P HA 0.199 nan 4.420 nan 0.000 0.264 15 P C 0.913 178.229 177.300 0.026 0.000 1.183 15 P CA 0.976 64.128 63.100 0.086 0.000 0.763 15 P CB 0.204 31.965 31.700 0.102 0.000 0.807 16 G N 1.564 110.354 108.800 -0.016 0.000 2.254 16 G HA2 -0.201 3.759 3.960 0.000 0.000 0.225 16 G HA3 -0.201 3.759 3.960 0.000 0.000 0.225 16 G C 0.067 174.943 174.900 -0.039 0.000 1.003 16 G CA -0.348 44.737 45.100 -0.026 0.000 0.622 16 G HN 0.546 nan 8.290 nan 0.000 0.507 17 E N 0.642 120.821 120.200 -0.035 0.000 2.319 17 E HA 0.453 4.803 4.350 0.000 0.000 0.268 17 E C 0.553 177.103 176.600 -0.084 0.000 1.050 17 E CA -0.763 55.610 56.400 -0.046 0.000 0.878 17 E CB 1.032 30.718 29.700 -0.023 0.000 1.066 17 E HN 0.337 nan 8.360 nan 0.000 0.406 18 R N 0.968 121.414 120.500 -0.090 0.000 2.490 18 R HA 0.355 4.695 4.340 0.000 0.000 0.280 18 R C -1.137 175.073 176.300 -0.150 0.000 1.077 18 R CA -0.089 55.938 56.100 -0.121 0.000 1.065 18 R CB 0.648 30.887 30.300 -0.101 0.000 1.003 18 R HN 0.494 nan 8.270 nan 0.000 0.470 19 A N 2.837 125.538 122.820 -0.198 0.000 2.342 19 A HA 0.512 4.832 4.320 0.000 0.000 0.323 19 A C -1.036 176.377 177.584 -0.284 0.000 1.125 19 A CA -0.559 51.309 52.037 -0.281 0.000 0.785 19 A CB 1.944 20.756 19.000 -0.312 0.000 1.221 19 A HN 0.693 nan 8.150 nan 0.000 0.463 20 T N 2.421 116.753 114.554 -0.369 0.000 2.906 20 T HA 0.521 4.871 4.350 0.000 0.000 0.302 20 T C -1.077 173.422 174.700 -0.336 0.000 1.002 20 T CA 0.088 62.041 62.100 -0.245 0.000 0.988 20 T CB -0.007 68.775 68.868 -0.142 0.000 0.972 20 T HN 0.366 nan 8.240 nan 0.000 0.447 21 F N 1.597 121.440 119.950 -0.178 0.000 2.420 21 F HA 0.551 5.078 4.527 0.000 0.000 0.342 21 F C 0.987 176.828 175.800 0.069 0.000 1.113 21 F CA -0.752 57.200 58.000 -0.079 0.000 1.059 21 F CB 1.518 40.386 39.000 -0.221 0.000 1.128 21 F HN 0.343 nan 8.300 nan 0.000 0.475 22 S N 2.141 118.050 115.700 0.347 0.000 2.475 22 S HA 0.480 4.950 4.470 0.000 0.000 0.298 22 S C -1.073 173.815 174.600 0.480 0.000 1.119 22 S CA -0.640 57.774 58.200 0.356 0.000 1.085 22 S CB 1.485 64.803 63.200 0.197 0.000 1.028 22 S HN 0.769 nan 8.310 nan 0.000 0.489 23 c N 5.140 124.038 118.600 0.497 0.000 2.364 23 c HA 0.640 5.210 4.570 0.000 0.000 0.324 23 c C -0.386 173.877 174.090 0.288 0.000 1.234 23 c CA -0.682 55.857 56.329 0.350 0.000 1.417 23 c CB 0.227 42.852 42.510 0.193 0.000 2.101 23 c HN 0.909 nan 8.230 nan 0.000 0.466 24 R N 4.020 124.642 120.500 0.202 0.000 2.445 24 R HA 0.562 4.902 4.340 0.000 0.000 0.308 24 R C -0.684 175.708 176.300 0.153 0.000 0.961 24 R CA 0.093 56.285 56.100 0.154 0.000 0.862 24 R CB 1.971 32.334 30.300 0.105 0.000 1.144 24 R HN 0.791 nan 8.270 nan 0.000 0.447 25 S N 1.034 116.833 115.700 0.164 0.000 2.509 25 S HA 0.139 4.610 4.470 0.000 0.000 0.297 25 S C 1.145 175.818 174.600 0.123 0.000 1.118 25 S CA -0.426 57.873 58.200 0.164 0.000 1.074 25 S CB 1.339 64.679 63.200 0.233 0.000 1.038 25 S HN 0.673 nan 8.310 nan 0.000 0.498 26 S N 3.252 119.037 115.700 0.142 0.000 2.481 26 S HA 0.023 4.493 4.470 0.000 0.000 0.231 26 S C 0.694 175.265 174.600 -0.048 0.000 0.996 26 S CA 0.875 59.121 58.200 0.077 0.000 0.942 26 S CB -0.406 62.877 63.200 0.139 0.000 0.768 26 S HN 0.839 nan 8.310 nan 0.000 0.520 27 H N 0.159 119.250 119.070 0.034 0.000 4.756 27 H HA 0.649 5.205 4.556 0.000 0.000 0.239 27 H C -0.510 174.846 175.328 0.046 0.000 1.372 27 H CA -0.662 55.401 56.048 0.026 0.000 0.781 27 H CB 0.435 30.203 29.762 0.009 0.000 1.367 27 H HN 0.107 nan 8.280 nan 0.000 0.487 28 I N 2.789 123.471 120.570 0.186 0.000 2.700 28 I HA 0.126 4.296 4.170 0.000 0.000 0.272 28 I C 0.724 176.895 176.117 0.089 0.000 1.293 28 I CA -0.269 61.101 61.300 0.117 0.000 0.989 28 I CB 1.046 39.102 38.000 0.093 0.000 1.301 28 I HN 0.586 nan 8.210 nan 0.000 0.525 29 R N 1.917 122.440 120.500 0.039 0.000 2.120 29 R HA -0.102 4.238 4.340 0.000 0.000 0.234 29 R C 1.478 177.776 176.300 -0.003 0.000 1.123 29 R CA 1.727 57.842 56.100 0.025 0.000 0.975 29 R CB -0.681 29.626 30.300 0.012 0.000 0.866 29 R HN 0.535 nan 8.270 nan 0.000 0.446 30 S N 0.764 116.433 115.700 -0.051 0.000 2.481 30 S HA -0.012 4.458 4.470 0.000 0.000 0.231 30 S C 0.841 175.386 174.600 -0.092 0.000 0.996 30 S CA 0.379 58.527 58.200 -0.087 0.000 0.942 30 S CB -0.319 62.788 63.200 -0.155 0.000 0.768 30 S HN 0.452 nan 8.310 nan 0.000 0.520 31 R N 0.176 120.630 120.500 -0.077 0.000 3.875 31 R HA -0.125 4.215 4.340 0.000 0.000 0.321 31 R C -0.648 175.535 176.300 -0.195 0.000 1.196 31 R CA 0.911 56.969 56.100 -0.070 0.000 0.868 31 R CB -1.747 28.561 30.300 0.013 0.000 1.333 31 R HN 0.519 nan 8.270 nan 0.000 0.522 32 R N 1.227 121.500 120.500 -0.379 0.000 3.701 32 R HA 0.203 4.543 4.340 0.000 0.000 0.210 32 R C -0.372 175.405 176.300 -0.871 0.000 1.598 32 R CA -0.013 55.620 56.100 -0.778 0.000 1.427 32 R CB 0.642 30.282 30.300 -1.099 0.000 1.339 32 R HN -0.107 nan 8.270 nan 0.000 0.720 33 V N 1.237 120.879 119.914 -0.454 0.000 2.495 33 V HA 0.644 4.764 4.120 0.000 0.000 0.298 33 V C 0.039 176.089 176.094 -0.073 0.000 1.031 33 V CA -0.828 61.222 62.300 -0.417 0.000 0.871 33 V CB 1.683 33.022 31.823 -0.807 0.000 0.988 33 V HN 0.584 nan 8.190 nan 0.000 0.432 34 A N 3.900 126.674 122.820 -0.077 0.000 2.423 34 A HA 0.935 5.255 4.320 0.000 0.000 0.304 34 A C -1.856 175.489 177.584 -0.399 0.000 1.104 34 A CA -0.614 51.341 52.037 -0.137 0.000 0.757 34 A CB 1.320 20.208 19.000 -0.188 0.000 1.313 34 A HN 0.786 nan 8.150 nan 0.000 0.423 35 W N -0.209 120.905 121.300 -0.310 0.000 2.702 35 W HA 0.672 5.332 4.660 0.000 0.000 0.331 35 W C -1.262 175.026 176.519 -0.385 0.000 1.049 35 W CA 0.057 57.300 57.345 -0.171 0.000 1.230 35 W CB 1.580 31.014 29.460 -0.042 0.000 1.408 35 W HN 0.603 nan 8.180 nan 0.000 0.492 36 Y N 1.121 121.658 120.300 0.395 0.000 2.499 36 Y HA 0.381 4.931 4.550 0.000 0.000 0.347 36 Y C -0.013 176.011 175.900 0.207 0.000 0.987 36 Y CA -1.332 56.927 58.100 0.265 0.000 1.044 36 Y CB 2.094 40.703 38.460 0.247 0.000 1.245 36 Y HN 0.283 nan 8.280 nan 0.000 0.461 37 Q N 2.982 122.888 119.800 0.176 0.000 2.282 37 Q HA 0.326 4.666 4.340 0.000 0.000 0.260 37 Q C -1.736 174.305 176.000 0.068 0.000 0.964 37 Q CA -0.631 55.076 55.803 -0.160 0.000 0.880 37 Q CB 1.307 29.894 28.738 -0.252 0.000 1.286 37 Q HN 0.927 nan 8.270 nan 0.000 0.445 38 H N 3.539 122.555 119.070 -0.090 0.000 2.840 38 H HA 0.402 4.958 4.556 0.000 0.000 0.340 38 H C -1.267 174.063 175.328 0.002 0.000 1.004 38 H CA -0.694 55.372 56.048 0.031 0.000 1.288 38 H CB 1.226 31.101 29.762 0.187 0.000 1.607 38 H HN 0.524 nan 8.280 nan 0.000 0.522 39 K N 5.665 126.074 120.400 0.014 0.000 2.207 39 K HA 0.303 4.623 4.320 0.000 0.000 0.255 39 K C -2.627 173.859 176.600 -0.189 0.000 0.941 39 K CA -2.108 54.129 56.287 -0.084 0.000 0.825 39 K CB 1.818 34.324 32.500 0.010 0.000 1.119 39 K HN 0.455 nan 8.250 nan 0.000 0.430 40 P HA -0.089 nan 4.420 nan 0.000 0.260 40 P C 0.533 177.799 177.300 -0.056 0.000 1.185 40 P CA 0.896 63.908 63.100 -0.146 0.000 0.763 40 P CB 0.354 32.014 31.700 -0.066 0.000 0.776 41 G N 2.338 111.125 108.800 -0.023 0.000 2.179 41 G HA2 -0.228 3.732 3.960 0.000 0.000 0.260 41 G HA3 -0.228 3.732 3.960 0.000 0.000 0.260 41 G C -0.052 174.880 174.900 0.052 0.000 0.977 41 G CA -0.163 44.951 45.100 0.023 0.000 0.641 41 G HN 0.608 nan 8.290 nan 0.000 0.533 42 Q N -0.263 119.590 119.800 0.088 0.000 2.345 42 Q HA 0.712 5.052 4.340 0.000 0.000 0.268 42 Q C 0.306 176.412 176.000 0.176 0.000 1.054 42 Q CA -0.396 55.471 55.803 0.107 0.000 0.835 42 Q CB 2.033 30.822 28.738 0.086 0.000 1.339 42 Q HN 0.777 nan 8.270 nan 0.000 0.447 43 A N 2.873 125.742 122.820 0.081 0.000 2.540 43 A HA 0.267 4.587 4.320 0.000 0.000 0.239 43 A C -2.142 175.452 177.584 0.016 0.000 1.061 43 A CA -0.692 51.353 52.037 0.014 0.000 0.758 43 A CB -0.599 18.396 19.000 -0.009 0.000 0.991 43 A HN 0.370 nan 8.150 nan 0.000 0.502 44 P HA 0.245 nan 4.420 nan 0.000 0.268 44 P C -0.239 177.075 177.300 0.025 0.000 1.208 44 P CA 0.011 63.038 63.100 -0.122 0.000 0.777 44 P CB 0.430 31.916 31.700 -0.357 0.000 0.875 45 R N 2.007 122.576 120.500 0.115 0.000 2.561 45 R HA 0.459 4.799 4.340 0.000 0.000 0.297 45 R C -1.076 175.341 176.300 0.194 0.000 0.969 45 R CA -1.087 55.082 56.100 0.114 0.000 0.879 45 R CB 0.775 31.099 30.300 0.040 0.000 1.178 45 R HN 0.320 nan 8.270 nan 0.000 0.445 46 L N 5.139 126.464 121.223 0.170 0.000 2.462 46 L HA 0.088 4.428 4.340 0.000 0.000 0.272 46 L C -0.086 176.757 176.870 -0.045 0.000 1.166 46 L CA 0.639 55.498 54.840 0.032 0.000 0.880 46 L CB 1.483 43.558 42.059 0.026 0.000 1.142 46 L HN 0.660 nan 8.230 nan 0.000 0.473 47 V N 5.261 125.119 119.914 -0.093 0.000 2.806 47 V HA 0.276 4.396 4.120 0.000 0.000 0.239 47 V C 0.468 176.533 176.094 -0.049 0.000 1.113 47 V CA 0.290 62.529 62.300 -0.102 0.000 1.137 47 V CB 0.339 32.110 31.823 -0.087 0.000 0.865 47 V HN 0.562 nan 8.190 nan 0.000 0.482 48 I N 0.813 121.387 120.570 0.007 0.000 2.647 48 I HA 0.499 4.669 4.170 0.000 0.000 0.295 48 I C -0.777 175.368 176.117 0.047 0.000 1.078 48 I CA -0.303 61.021 61.300 0.039 0.000 1.048 48 I CB 1.698 39.812 38.000 0.190 0.000 1.239 48 I HN 0.563 nan 8.210 nan 0.000 0.421 49 H N 0.916 119.995 119.070 0.016 0.000 2.894 49 H HA 0.683 5.239 4.556 0.000 0.000 0.368 49 H C 0.477 175.862 175.328 0.096 0.000 1.181 49 H CA -0.475 55.592 56.048 0.031 0.000 1.146 49 H CB 1.513 31.250 29.762 -0.042 0.000 1.839 49 H HN 0.804 nan 8.280 nan 0.000 0.557 50 G N 0.304 109.278 108.800 0.291 0.000 2.323 50 G HA2 -0.243 3.717 3.960 0.000 0.000 0.292 50 G HA3 -0.243 3.717 3.960 0.000 0.000 0.292 50 G C 0.752 175.687 174.900 0.058 0.000 1.040 50 G CA 0.803 45.999 45.100 0.159 0.000 0.942 50 G HN 1.480 nan 8.290 nan 0.000 0.506 51 V N -2.093 117.851 119.914 0.049 0.000 0.456 51 V HA -0.416 3.704 4.120 0.000 0.000 0.092 51 V C 2.361 178.540 176.094 0.141 0.000 2.503 51 V CA 3.654 66.013 62.300 0.098 0.000 3.694 51 V CB -1.820 30.088 31.823 0.142 0.000 0.970 51 V HN 2.170 nan 8.190 nan 0.000 1.019 52 S N -1.904 113.829 115.700 0.056 0.000 2.787 52 S HA 0.263 4.733 4.470 0.000 0.000 0.255 52 S C 0.110 174.674 174.600 -0.060 0.000 1.051 52 S CA -0.006 58.209 58.200 0.026 0.000 1.124 52 S CB 0.212 63.437 63.200 0.041 0.000 1.104 52 S HN 0.636 nan 8.310 nan 0.000 0.623 53 N N 3.166 121.753 118.700 -0.187 0.000 2.411 53 N HA 0.195 4.935 4.740 0.000 0.000 0.259 53 N C -0.403 174.902 175.510 -0.343 0.000 1.103 53 N CA -0.094 52.749 53.050 -0.345 0.000 0.954 53 N CB 1.058 39.135 38.487 -0.684 0.000 1.085 53 N HN 0.405 nan 8.380 nan 0.000 0.485 54 R N 1.566 121.974 120.500 -0.153 0.000 2.449 54 R HA 0.216 4.556 4.340 0.000 0.000 0.296 54 R C 0.076 176.349 176.300 -0.045 0.000 1.047 54 R CA -0.314 55.741 56.100 -0.074 0.000 1.018 54 R CB 0.361 30.650 30.300 -0.019 0.000 0.962 54 R HN 0.593 nan 8.270 nan 0.000 0.428 55 A N 3.204 126.024 122.820 0.001 0.000 2.346 55 A HA 0.215 4.535 4.320 0.000 0.000 0.252 55 A C -0.197 177.408 177.584 0.035 0.000 1.089 55 A CA -0.315 51.773 52.037 0.085 0.000 0.797 55 A CB 0.399 19.445 19.000 0.076 0.000 1.047 55 A HN 0.894 nan 8.150 nan 0.000 0.494 56 S N -0.085 115.641 115.700 0.044 0.000 2.537 56 S HA 0.435 4.905 4.470 0.000 0.000 0.286 56 S C 1.178 175.778 174.600 0.001 0.000 1.299 56 S CA 0.076 58.289 58.200 0.022 0.000 1.067 56 S CB 0.552 63.764 63.200 0.021 0.000 0.864 56 S HN 2.470 nan 8.310 nan 0.000 0.494 57 G N 1.666 110.465 108.800 -0.001 0.000 2.199 57 G HA2 -0.220 3.740 3.960 0.000 0.000 0.254 57 G HA3 -0.220 3.740 3.960 0.000 0.000 0.254 57 G C 0.061 174.947 174.900 -0.023 0.000 0.982 57 G CA -0.021 45.074 45.100 -0.008 0.000 0.632 57 G HN 0.672 nan 8.290 nan 0.000 0.529 58 I N 2.020 122.565 120.570 -0.040 0.000 2.441 58 I HA 0.367 4.537 4.170 0.000 0.000 0.287 58 I C 1.325 177.438 176.117 -0.007 0.000 1.049 58 I CA -0.303 60.943 61.300 -0.089 0.000 1.381 58 I CB 1.051 38.959 38.000 -0.154 0.000 1.409 58 I HN 0.221 nan 8.210 nan 0.000 0.523 59 S N 4.130 119.857 115.700 0.046 0.000 2.558 59 S HA -0.062 4.408 4.470 0.000 0.000 0.288 59 S C 1.147 175.863 174.600 0.192 0.000 1.318 59 S CA -0.339 57.950 58.200 0.148 0.000 1.056 59 S CB 0.295 63.638 63.200 0.239 0.000 0.853 59 S HN 0.652 nan 8.310 nan 0.000 0.505 60 D N 3.730 124.198 120.400 0.113 0.000 2.378 60 D HA -0.076 4.564 4.640 0.000 0.000 0.227 60 D C 1.419 177.761 176.300 0.070 0.000 1.012 60 D CA 0.636 54.686 54.000 0.083 0.000 0.905 60 D CB -0.195 40.630 40.800 0.042 0.000 0.895 60 D HN 0.590 nan 8.370 nan 0.000 0.532 61 R N -0.909 119.642 120.500 0.085 0.000 2.235 61 R HA 0.092 4.432 4.340 0.000 0.000 0.213 61 R C 0.020 176.227 176.300 -0.155 0.000 1.059 61 R CA 0.265 56.333 56.100 -0.053 0.000 0.997 61 R CB -0.115 30.111 30.300 -0.123 0.000 0.884 61 R HN 0.161 nan 8.270 nan 0.000 0.462 62 F N 0.556 120.471 119.950 -0.058 0.000 2.385 62 F HA 0.207 4.734 4.527 0.000 0.000 0.336 62 F C 0.584 176.331 175.800 -0.087 0.000 1.100 62 F CA -0.370 57.578 58.000 -0.087 0.000 1.116 62 F CB 1.522 40.474 39.000 -0.080 0.000 1.166 62 F HN -0.143 nan 8.300 nan 0.000 0.511 63 S N 0.863 116.580 115.700 0.028 0.000 2.533 63 S HA 0.836 5.306 4.470 0.000 0.000 0.271 63 S C -0.795 173.771 174.600 -0.057 0.000 1.143 63 S CA -0.908 57.288 58.200 -0.006 0.000 0.891 63 S CB 1.495 64.683 63.200 -0.020 0.000 1.105 63 S HN 0.956 nan 8.310 nan 0.000 0.468 64 G N 0.717 109.506 108.800 -0.018 0.000 2.452 64 G HA2 0.739 4.699 3.960 0.000 0.000 0.324 64 G HA3 0.739 4.699 3.960 0.000 0.000 0.324 64 G C -0.478 174.480 174.900 0.098 0.000 1.214 64 G CA -0.424 44.687 45.100 0.018 0.000 0.947 64 G HN 1.470 nan 8.290 nan 0.000 0.478 65 S N -0.092 115.702 115.700 0.158 0.000 2.819 65 S HA 0.975 5.445 4.470 0.000 0.000 0.299 65 S C 0.161 174.913 174.600 0.255 0.000 1.192 65 S CA -0.053 58.244 58.200 0.162 0.000 0.847 65 S CB 1.546 64.794 63.200 0.080 0.000 1.224 65 S HN 2.559 nan 8.310 nan 0.000 0.537 66 G N -0.223 108.667 108.800 0.151 0.000 2.434 66 G HA2 0.449 4.409 3.960 0.000 0.000 0.671 66 G HA3 0.449 4.409 3.960 0.000 0.000 0.671 66 G C -0.612 174.275 174.900 -0.022 0.000 1.280 66 G CA 0.019 45.133 45.100 0.024 0.000 0.975 66 G HN 2.385 nan 8.290 nan 0.000 0.510 67 S N -1.756 113.709 115.700 -0.392 0.000 2.586 67 S HA 0.820 5.290 4.470 0.000 0.000 0.277 67 S C 1.142 175.501 174.600 -0.401 0.000 1.131 67 S CA 0.677 58.749 58.200 -0.213 0.000 0.848 67 S CB 1.193 64.364 63.200 -0.048 0.000 1.091 67 S HN 3.050 nan 8.310 nan 0.000 0.453 68 G N 1.804 110.545 108.800 -0.099 0.000 3.729 68 G HA2 -0.376 3.584 3.960 0.000 0.000 0.327 68 G HA3 -0.376 3.584 3.960 0.000 0.000 0.327 68 G C 0.909 175.766 174.900 -0.072 0.000 1.293 68 G CA 1.276 46.351 45.100 -0.042 0.000 1.011 68 G HN 1.565 nan 8.290 nan 0.000 0.673 69 T N 1.063 115.481 114.554 -0.227 0.000 2.971 69 T HA 0.312 4.662 4.350 0.000 0.000 0.252 69 T C -0.296 174.264 174.700 -0.233 0.000 1.022 69 T CA 0.864 62.894 62.100 -0.115 0.000 0.980 69 T CB 0.168 69.003 68.868 -0.055 0.000 1.044 69 T HN 0.495 nan 8.240 nan 0.000 0.501 70 D N 0.855 120.923 120.400 -0.552 0.000 2.593 70 D HA 0.443 5.083 4.640 0.000 0.000 0.251 70 D C -1.255 174.667 176.300 -0.630 0.000 1.140 70 D CA -0.261 53.512 54.000 -0.379 0.000 0.855 70 D CB 1.473 42.167 40.800 -0.176 0.000 1.267 70 D HN 0.148 nan 8.370 nan 0.000 0.532 71 F N 0.245 120.293 119.950 0.164 0.000 2.563 71 F HA 0.472 4.999 4.527 0.000 0.000 0.316 71 F C 0.607 176.644 175.800 0.394 0.000 1.076 71 F CA -0.569 57.583 58.000 0.255 0.000 0.921 71 F CB 2.346 41.496 39.000 0.250 0.000 1.209 71 F HN -0.101 nan 8.300 nan 0.000 0.462 72 T N 3.273 118.132 114.554 0.509 0.000 2.886 72 T HA 0.560 4.910 4.350 0.000 0.000 0.292 72 T C -1.595 173.094 174.700 -0.019 0.000 1.012 72 T CA -0.481 61.781 62.100 0.270 0.000 0.982 72 T CB 1.752 70.690 68.868 0.117 0.000 1.018 72 T HN 0.439 nan 8.240 nan 0.000 0.451 73 L N 3.287 124.221 121.223 -0.483 0.000 2.313 73 L HA 0.797 5.137 4.340 0.000 0.000 0.283 73 L C -0.061 176.649 176.870 -0.266 0.000 1.013 73 L CA 0.048 54.428 54.840 -0.766 0.000 0.816 73 L CB 1.700 42.708 42.059 -1.751 0.000 1.236 73 L HN 0.727 nan 8.230 nan 0.000 0.419 74 T N 5.325 119.755 114.554 -0.206 0.000 2.893 74 T HA 0.701 5.051 4.350 0.000 0.000 0.291 74 T C -0.724 173.824 174.700 -0.253 0.000 1.028 74 T CA -0.526 61.482 62.100 -0.154 0.000 0.995 74 T CB 0.815 69.611 68.868 -0.120 0.000 1.051 74 T HN 0.467 nan 8.240 nan 0.000 0.470 75 I N 4.639 125.025 120.570 -0.306 0.000 2.382 75 I HA 0.237 4.407 4.170 0.000 0.000 0.286 75 I C 1.886 177.822 176.117 -0.301 0.000 1.002 75 I CA -0.910 60.101 61.300 -0.481 0.000 1.135 75 I CB 2.061 39.666 38.000 -0.658 0.000 1.288 75 I HN 0.924 nan 8.210 nan 0.000 0.448 76 T N 2.974 117.381 114.554 -0.244 0.000 2.635 76 T HA -0.190 4.160 4.350 0.000 0.000 0.267 76 T C 0.789 175.402 174.700 -0.145 0.000 1.040 76 T CA 1.099 63.105 62.100 -0.157 0.000 1.156 76 T CB -0.216 68.583 68.868 -0.115 0.000 0.863 76 T HN 0.720 nan 8.240 nan 0.000 0.430 77 R N 0.378 120.780 120.500 -0.164 0.000 2.539 77 R HA 0.652 4.992 4.340 0.000 0.000 0.295 77 R C -1.542 174.661 176.300 -0.162 0.000 1.138 77 R CA -0.800 55.222 56.100 -0.130 0.000 0.936 77 R CB 1.274 31.523 30.300 -0.085 0.000 1.182 77 R HN 0.044 nan 8.270 nan 0.000 0.459 78 V N 3.014 122.824 119.914 -0.173 0.000 2.788 78 V HA 0.017 4.137 4.120 0.000 0.000 0.307 78 V C 0.428 176.412 176.094 -0.182 0.000 1.069 78 V CA 0.558 62.723 62.300 -0.225 0.000 1.173 78 V CB 0.765 32.449 31.823 -0.232 0.000 0.925 78 V HN 0.706 nan 8.190 nan 0.000 0.492 79 E N 5.443 125.516 120.200 -0.211 0.000 2.299 79 E HA 0.354 4.704 4.350 0.000 0.000 0.265 79 E C -1.937 174.546 176.600 -0.194 0.000 0.911 79 E CA -2.085 54.242 56.400 -0.122 0.000 0.789 79 E CB 1.616 31.293 29.700 -0.039 0.000 1.246 79 E HN 0.251 nan 8.360 nan 0.000 0.427 80 P HA -0.204 nan 4.420 nan 0.000 0.217 80 P C 0.984 178.368 177.300 0.140 0.000 1.148 80 P CA 1.383 64.590 63.100 0.178 0.000 0.828 80 P CB 0.322 32.139 31.700 0.196 0.000 0.783 81 E N -0.863 119.372 120.200 0.058 0.000 2.511 81 E HA -0.114 4.236 4.350 0.000 0.000 0.196 81 E C 0.478 177.133 176.600 0.091 0.000 1.066 81 E CA 0.804 57.258 56.400 0.091 0.000 0.871 81 E CB -0.711 29.039 29.700 0.082 0.000 0.863 81 E HN 0.261 nan 8.360 nan 0.000 0.520 82 D N 0.638 121.025 120.400 -0.022 0.000 2.323 82 D HA 0.030 4.670 4.640 0.000 0.000 0.209 82 D C -0.051 176.333 176.300 0.141 0.000 0.973 82 D CA 0.131 54.191 54.000 0.100 0.000 0.874 82 D CB -0.313 40.464 40.800 -0.039 0.000 0.930 82 D HN 0.182 nan 8.370 nan 0.000 0.521 83 F N 1.180 121.276 119.950 0.242 0.000 2.533 83 F HA 0.352 4.879 4.527 0.000 0.000 0.378 83 F C 1.039 176.949 175.800 0.184 0.000 1.070 83 F CA -0.161 57.973 58.000 0.223 0.000 1.172 83 F CB 0.473 39.555 39.000 0.137 0.000 1.085 83 F HN -0.127 nan 8.300 nan 0.000 0.552 84 A N 3.091 126.145 122.820 0.389 0.000 2.361 84 A HA 0.611 4.931 4.320 0.000 0.000 0.297 84 A C -1.754 175.902 177.584 0.120 0.000 1.036 84 A CA -1.034 51.087 52.037 0.141 0.000 0.589 84 A CB 0.548 19.508 19.000 -0.067 0.000 1.418 84 A HN 0.518 nan 8.150 nan 0.000 0.539 85 L N 0.250 121.442 121.223 -0.053 0.000 2.334 85 L HA 0.614 4.954 4.340 0.000 0.000 0.277 85 L C -1.197 175.479 176.870 -0.324 0.000 1.075 85 L CA -0.389 54.407 54.840 -0.074 0.000 0.804 85 L CB 0.967 42.974 42.059 -0.087 0.000 1.174 85 L HN 0.680 nan 8.230 nan 0.000 0.438 86 Y N 1.348 121.596 120.300 -0.087 0.000 2.361 86 Y HA 0.487 5.037 4.550 0.000 0.000 0.337 86 Y C -0.852 175.024 175.900 -0.039 0.000 0.965 86 Y CA -0.566 57.520 58.100 -0.023 0.000 1.091 86 Y CB 1.565 39.856 38.460 -0.281 0.000 1.182 86 Y HN 0.286 nan 8.280 nan 0.000 0.450 87 Y N 1.919 122.496 120.300 0.460 0.000 2.409 87 Y HA 0.529 5.079 4.550 0.000 0.000 0.343 87 Y C 0.215 176.271 175.900 0.259 0.000 0.973 87 Y CA -1.323 57.010 58.100 0.388 0.000 1.064 87 Y CB 1.323 40.021 38.460 0.397 0.000 1.207 87 Y HN 0.741 nan 8.280 nan 0.000 0.452 88 c N 1.597 120.209 118.600 0.019 0.000 2.382 88 c HA 0.880 5.450 4.570 0.000 0.000 0.363 88 c C -0.501 173.483 174.090 -0.176 0.000 1.213 88 c CA -0.567 55.420 56.329 -0.569 0.000 2.363 88 c CB 0.585 42.411 42.510 -1.140 0.000 2.397 88 c HN 0.971 nan 8.230 nan 0.000 0.573 89 Q N 0.771 120.388 119.800 -0.306 0.000 2.435 89 Q HA 0.728 5.068 4.340 0.000 0.000 0.282 89 Q C -2.047 173.772 176.000 -0.302 0.000 1.020 89 Q CA -0.719 54.866 55.803 -0.364 0.000 0.820 89 Q CB 1.718 30.046 28.738 -0.682 0.000 1.436 89 Q HN 0.668 nan 8.270 nan 0.000 0.395 90 V N 2.967 122.691 119.914 -0.317 0.000 2.532 90 V HA 0.644 4.764 4.120 0.000 0.000 0.295 90 V C -0.969 174.943 176.094 -0.304 0.000 1.041 90 V CA -0.373 61.717 62.300 -0.350 0.000 0.926 90 V CB 0.922 32.544 31.823 -0.333 0.000 0.992 90 V HN 0.786 nan 8.190 nan 0.000 0.457 91 Y N 0.839 120.911 120.300 -0.379 0.000 2.615 91 Y HA 0.911 5.461 4.550 0.000 0.000 0.341 91 Y C 0.020 175.560 175.900 -0.600 0.000 1.089 91 Y CA -0.774 57.005 58.100 -0.535 0.000 1.049 91 Y CB 1.498 39.860 38.460 -0.163 0.000 1.296 91 Y HN 1.185 nan 8.280 nan 0.000 0.470 92 G N 0.279 108.617 108.800 -0.769 0.000 2.712 92 G HA2 0.368 4.328 3.960 0.000 0.000 0.686 92 G HA3 0.368 4.328 3.960 0.000 0.000 0.686 92 G C 0.180 174.849 174.900 -0.386 0.000 1.321 92 G CA -0.008 44.880 45.100 -0.353 0.000 0.813 92 G HN 2.567 nan 8.290 nan 0.000 0.599 93 A N -0.155 122.578 122.820 -0.145 0.000 2.687 93 A HA 0.225 4.545 4.320 0.000 0.000 0.299 93 A C 1.959 179.485 177.584 -0.096 0.000 1.497 93 A CA 2.020 54.000 52.037 -0.095 0.000 0.751 93 A CB -1.655 17.279 19.000 -0.111 0.000 1.048 93 A HN 2.741 nan 8.150 nan 0.000 0.464 94 S N -2.846 112.853 115.700 -0.001 0.000 2.981 94 S HA -0.214 4.256 4.470 0.000 0.000 0.274 94 S C 0.423 175.030 174.600 0.012 0.000 1.297 94 S CA 1.373 59.633 58.200 0.100 0.000 1.266 94 S CB -1.656 61.575 63.200 0.052 0.000 1.542 94 S HN 1.919 nan 8.310 nan 0.000 0.674 95 S N 1.365 116.917 115.700 -0.247 0.000 2.512 95 S HA 0.558 5.028 4.470 0.000 0.000 0.291 95 S C -0.760 173.577 174.600 -0.438 0.000 1.151 95 S CA -0.389 57.656 58.200 -0.258 0.000 1.120 95 S CB 0.086 63.124 63.200 -0.271 0.000 1.029 95 S HN 0.379 nan 8.310 nan 0.000 0.485 96 Y N 1.191 121.459 120.300 -0.054 0.000 2.328 96 Y HA 0.662 5.212 4.550 0.000 0.000 0.336 96 Y C 0.614 176.480 175.900 -0.057 0.000 0.960 96 Y CA -0.595 57.468 58.100 -0.062 0.000 1.134 96 Y CB 2.077 40.534 38.460 -0.003 0.000 1.166 96 Y HN 0.399 nan 8.280 nan 0.000 0.464 97 T N 4.003 118.526 114.554 -0.051 0.000 3.047 97 T HA 0.632 4.982 4.350 0.000 0.000 0.340 97 T C -1.771 172.851 174.700 -0.130 0.000 1.421 97 T CA -0.648 61.459 62.100 0.013 0.000 1.090 97 T CB 0.486 69.358 68.868 0.006 0.000 1.292 97 T HN 0.278 nan 8.240 nan 0.000 0.480 98 F N 1.561 121.528 119.950 0.027 0.000 2.522 98 F HA 0.710 5.237 4.527 0.000 0.000 0.324 98 F C 1.219 177.066 175.800 0.079 0.000 1.077 98 F CA -0.475 57.549 58.000 0.039 0.000 0.944 98 F CB 1.755 40.745 39.000 -0.016 0.000 1.175 98 F HN 0.730 nan 8.300 nan 0.000 0.468 99 G N 0.660 109.640 108.800 0.300 0.000 2.634 99 G HA2 0.237 4.197 3.960 0.000 0.000 0.255 99 G HA3 0.237 4.197 3.960 0.000 0.000 0.255 99 G C 0.434 175.559 174.900 0.374 0.000 1.205 99 G CA -0.438 44.823 45.100 0.268 0.000 0.884 99 G HN 0.659 nan 8.290 nan 0.000 0.549 100 Q N 0.021 119.997 119.800 0.293 0.000 2.444 100 Q HA 0.236 4.576 4.340 0.000 0.000 0.206 100 Q C 0.789 176.990 176.000 0.335 0.000 0.948 100 Q CA 0.857 56.839 55.803 0.299 0.000 0.946 100 Q CB -0.397 28.459 28.738 0.197 0.000 1.027 100 Q HN 1.819 nan 8.270 nan 0.000 0.513 101 G N 0.206 109.166 108.800 0.266 0.000 2.692 101 G HA2 -0.139 3.821 3.960 0.000 0.000 0.686 101 G HA3 -0.139 3.821 3.960 0.000 0.000 0.686 101 G C -0.974 173.960 174.900 0.058 0.000 1.243 101 G CA -0.267 44.762 45.100 -0.118 0.000 0.782 101 G HN 0.212 nan 8.290 nan 0.000 0.625 102 T N 1.901 116.529 114.554 0.122 0.000 2.824 102 T HA 0.527 4.877 4.350 0.000 0.000 0.282 102 T C 0.229 175.117 174.700 0.312 0.000 0.993 102 T CA -0.608 61.660 62.100 0.280 0.000 0.967 102 T CB 1.648 70.818 68.868 0.504 0.000 0.960 102 T HN 0.687 nan 8.240 nan 0.000 0.441 103 K N 3.768 124.315 120.400 0.245 0.000 2.276 103 K HA 0.359 4.679 4.320 0.000 0.000 0.285 103 K C -0.585 176.222 176.600 0.345 0.000 1.062 103 K CA -0.537 55.911 56.287 0.267 0.000 0.918 103 K CB 0.477 33.088 32.500 0.185 0.000 1.055 103 K HN 0.503 nan 8.250 nan 0.000 0.477 104 L N 6.268 127.783 121.223 0.486 0.000 2.288 104 L HA 0.196 4.536 4.340 0.000 0.000 0.283 104 L C -0.343 176.860 176.870 0.555 0.000 1.072 104 L CA -0.249 54.893 54.840 0.503 0.000 0.862 104 L CB 0.396 42.841 42.059 0.644 0.000 1.245 104 L HN 0.776 nan 8.230 nan 0.000 0.432 105 E N 4.220 124.653 120.200 0.389 0.000 2.243 105 E HA 0.459 4.809 4.350 0.000 0.000 0.260 105 E C -0.651 175.938 176.600 -0.018 0.000 0.985 105 E CA -1.070 55.452 56.400 0.203 0.000 0.858 105 E CB 1.361 31.195 29.700 0.223 0.000 1.210 105 E HN 0.404 nan 8.360 nan 0.000 0.411 106 R N 1.122 121.301 120.500 -0.534 0.000 2.254 106 R HA 0.170 4.510 4.340 0.000 0.000 0.318 106 R C -0.384 175.759 176.300 -0.262 0.000 1.031 106 R CA -0.576 55.121 56.100 -0.672 0.000 0.905 106 R CB 0.834 30.494 30.300 -1.067 0.000 1.050 106 R HN 0.571 nan 8.270 nan 0.000 0.456 107 K N 3.523 123.854 120.400 -0.114 0.000 2.326 107 K HA 0.114 4.434 4.320 0.000 0.000 0.275 107 K C -0.623 175.783 176.600 -0.323 0.000 1.018 107 K CA -0.236 55.980 56.287 -0.118 0.000 0.962 107 K CB 0.581 33.094 32.500 0.022 0.000 0.953 107 K HN 0.770 nan 8.250 nan 0.000 0.475 108 R N -0.071 120.098 120.500 -0.552 0.000 2.781 108 R HA 0.272 4.612 4.340 0.000 0.000 0.268 108 R C -1.169 174.990 176.300 -0.236 0.000 1.047 108 R CA -0.862 54.987 56.100 -0.418 0.000 0.925 108 R CB 0.117 30.108 30.300 -0.516 0.000 1.246 108 R HN 0.586 nan 8.270 nan 0.000 0.456 109 T N -0.814 113.683 114.554 -0.096 0.000 2.900 109 T HA 0.304 4.654 4.350 0.000 0.000 0.307 109 T C 0.536 175.322 174.700 0.142 0.000 1.065 109 T CA -0.755 61.365 62.100 0.032 0.000 1.105 109 T CB 0.766 69.649 68.868 0.024 0.000 0.979 109 T HN 0.370 nan 8.240 nan 0.000 0.544 110 V N 2.045 122.087 119.914 0.212 0.000 2.673 110 V HA 0.429 4.549 4.120 0.000 0.000 0.303 110 V C 0.767 177.011 176.094 0.251 0.000 1.046 110 V CA 0.220 62.697 62.300 0.294 0.000 1.126 110 V CB -0.052 31.890 31.823 0.199 0.000 0.934 110 V HN 1.250 nan 8.190 nan 0.000 0.487 111 A N 4.686 127.706 122.820 0.332 0.000 2.353 111 A HA 0.812 5.132 4.320 0.000 0.000 0.299 111 A C 0.017 177.723 177.584 0.204 0.000 1.089 111 A CA -0.208 51.968 52.037 0.230 0.000 0.736 111 A CB 1.177 20.293 19.000 0.193 0.000 1.195 111 A HN 1.328 nan 8.150 nan 0.000 0.447 112 A N 4.435 127.322 122.820 0.111 0.000 2.462 112 A HA 0.631 4.951 4.320 0.000 0.000 0.243 112 A C -2.116 175.423 177.584 -0.075 0.000 1.076 112 A CA -0.965 51.060 52.037 -0.020 0.000 0.773 112 A CB -0.387 18.621 19.000 0.013 0.000 1.010 112 A HN 0.605 nan 8.150 nan 0.000 0.493 113 P HA 0.188 nan 4.420 nan 0.000 0.274 113 P C -0.499 176.732 177.300 -0.115 0.000 1.231 113 P CA -0.219 62.818 63.100 -0.105 0.000 0.790 113 P CB 0.920 32.398 31.700 -0.371 0.000 0.951 114 S N 0.860 116.523 115.700 -0.061 0.000 2.452 114 S HA 0.290 4.760 4.470 0.000 0.000 0.284 114 S C 0.081 174.381 174.600 -0.500 0.000 1.171 114 S CA -0.543 57.506 58.200 -0.251 0.000 1.064 114 S CB 0.208 63.368 63.200 -0.066 0.000 0.967 114 S HN 0.167 nan 8.310 nan 0.000 0.484 115 V N 5.424 124.943 119.914 -0.658 0.000 2.407 115 V HA 0.532 4.652 4.120 0.000 0.000 0.278 115 V C -0.724 174.885 176.094 -0.808 0.000 1.037 115 V CA -0.425 61.550 62.300 -0.542 0.000 0.900 115 V CB 0.259 31.887 31.823 -0.326 0.000 0.983 115 V HN 0.729 nan 8.190 nan 0.000 0.459 116 F N 4.596 124.507 119.950 -0.066 0.000 2.551 116 F HA 0.670 5.197 4.527 0.000 0.000 0.316 116 F C -0.178 175.484 175.800 -0.231 0.000 1.089 116 F CA -0.670 57.217 58.000 -0.187 0.000 0.915 116 F CB 1.970 40.837 39.000 -0.222 0.000 1.186 116 F HN 0.332 nan 8.300 nan 0.000 0.456 117 I N 2.356 122.831 120.570 -0.158 0.000 2.530 117 I HA 0.601 4.771 4.170 0.000 0.000 0.297 117 I C -1.723 174.205 176.117 -0.314 0.000 1.011 117 I CA -0.716 60.561 61.300 -0.039 0.000 1.107 117 I CB 1.422 39.534 38.000 0.186 0.000 1.285 117 I HN 0.463 nan 8.210 nan 0.000 0.436 118 F N 7.025 127.087 119.950 0.188 0.000 2.499 118 F HA 0.528 5.055 4.527 0.000 0.000 0.333 118 F C -2.267 173.491 175.800 -0.071 0.000 1.138 118 F CA -2.197 55.821 58.000 0.030 0.000 0.945 118 F CB 1.269 40.293 39.000 0.040 0.000 1.181 118 F HN 0.257 nan 8.300 nan 0.000 0.435 119 P HA 0.134 nan 4.420 nan 0.000 0.272 119 P C -2.510 174.692 177.300 -0.163 0.000 1.230 119 P CA -1.142 61.684 63.100 -0.456 0.000 0.788 119 P CB -0.103 31.147 31.700 -0.749 0.000 0.949 120 P HA 0.013 nan 4.420 nan 0.000 0.271 120 P C -0.200 177.012 177.300 -0.145 0.000 1.220 120 P CA 0.103 63.076 63.100 -0.213 0.000 0.768 120 P CB 0.187 31.625 31.700 -0.436 0.000 0.848 121 S N 1.622 117.260 115.700 -0.104 0.000 2.560 121 S HA 0.006 4.476 4.470 0.000 0.000 0.284 121 S C 0.963 175.525 174.600 -0.062 0.000 1.327 121 S CA -0.295 57.863 58.200 -0.070 0.000 1.055 121 S CB 0.219 63.382 63.200 -0.061 0.000 0.868 121 S HN 0.501 nan 8.310 nan 0.000 0.506 122 D N 1.588 121.967 120.400 -0.034 0.000 2.310 122 D HA -0.160 4.480 4.640 0.000 0.000 0.212 122 D C 1.431 177.720 176.300 -0.019 0.000 0.965 122 D CA 1.160 55.151 54.000 -0.015 0.000 0.879 122 D CB -0.480 40.323 40.800 0.004 0.000 0.921 122 D HN 0.906 nan 8.370 nan 0.000 0.510 123 E N 0.652 120.835 120.200 -0.028 0.000 2.107 123 E HA -0.224 4.126 4.350 0.000 0.000 0.191 123 E C 2.072 178.652 176.600 -0.035 0.000 0.982 123 E CA 0.609 56.993 56.400 -0.027 0.000 0.809 123 E CB -0.403 29.280 29.700 -0.028 0.000 0.756 123 E HN 0.346 nan 8.360 nan 0.000 0.459 124 Q N 1.169 120.939 119.800 -0.050 0.000 2.123 124 Q HA -0.092 4.248 4.340 0.000 0.000 0.199 124 Q C 2.341 178.306 176.000 -0.059 0.000 0.966 124 Q CA 0.665 56.432 55.803 -0.061 0.000 0.845 124 Q CB 0.013 28.699 28.738 -0.086 0.000 0.907 124 Q HN 0.331 nan 8.270 nan 0.000 0.439 125 L N 0.647 121.835 121.223 -0.058 0.000 2.127 125 L HA -0.223 4.117 4.340 0.000 0.000 0.211 125 L C 2.475 179.339 176.870 -0.010 0.000 1.089 125 L CA 1.304 56.123 54.840 -0.035 0.000 0.757 125 L CB -0.331 41.726 42.059 -0.003 0.000 0.899 125 L HN 0.173 nan 8.230 nan 0.000 0.434 126 K N -0.070 120.324 120.400 -0.010 0.000 2.063 126 K HA -0.165 4.155 4.320 0.000 0.000 0.208 126 K C 2.181 178.777 176.600 -0.007 0.000 1.048 126 K CA 1.782 58.067 56.287 -0.004 0.000 0.928 126 K CB -0.228 32.268 32.500 -0.006 0.000 0.713 126 K HN 0.396 nan 8.250 nan 0.000 0.442 127 S N -0.506 115.184 115.700 -0.016 0.000 2.603 127 S HA 0.024 4.494 4.470 0.000 0.000 0.229 127 S C 1.299 175.891 174.600 -0.014 0.000 0.972 127 S CA 0.666 58.856 58.200 -0.016 0.000 0.935 127 S CB 0.035 63.221 63.200 -0.023 0.000 0.769 127 S HN 0.469 nan 8.310 nan 0.000 0.536 128 G N -0.174 108.619 108.800 -0.011 0.000 2.132 128 G HA2 -0.184 3.776 3.960 0.000 0.000 0.234 128 G HA3 -0.184 3.776 3.960 0.000 0.000 0.234 128 G C 0.059 174.953 174.900 -0.011 0.000 0.989 128 G CA 0.156 45.255 45.100 -0.002 0.000 0.676 128 G HN 0.705 nan 8.290 nan 0.000 0.522 129 T N -0.227 114.305 114.554 -0.036 0.000 2.907 129 T HA 0.819 5.169 4.350 0.000 0.000 0.292 129 T C -0.227 174.398 174.700 -0.126 0.000 1.043 129 T CA 0.235 62.299 62.100 -0.060 0.000 1.003 129 T CB 2.185 71.019 68.868 -0.057 0.000 1.084 129 T HN 1.549 nan 8.240 nan 0.000 0.483 130 A N 1.643 124.356 122.820 -0.179 0.000 2.411 130 A HA 0.703 5.023 4.320 0.000 0.000 0.285 130 A C -0.363 177.046 177.584 -0.293 0.000 1.129 130 A CA -0.693 51.130 52.037 -0.357 0.000 0.736 130 A CB 0.987 19.556 19.000 -0.718 0.000 1.186 130 A HN 0.629 nan 8.150 nan 0.000 0.445 131 S N 1.047 116.599 115.700 -0.247 0.000 2.451 131 S HA 0.597 5.067 4.470 0.000 0.000 0.301 131 S C -0.194 174.301 174.600 -0.175 0.000 1.116 131 S CA -0.501 57.585 58.200 -0.190 0.000 1.093 131 S CB 1.429 64.556 63.200 -0.122 0.000 1.017 131 S HN 0.628 nan 8.310 nan 0.000 0.482 132 V N 3.684 123.485 119.914 -0.189 0.000 2.417 132 V HA 0.495 4.615 4.120 0.000 0.000 0.291 132 V C -0.282 175.869 176.094 0.095 0.000 1.024 132 V CA -0.731 61.547 62.300 -0.037 0.000 0.861 132 V CB 1.507 33.309 31.823 -0.035 0.000 0.985 132 V HN 0.659 nan 8.190 nan 0.000 0.436 133 V N 3.651 123.781 119.914 0.360 0.000 2.459 133 V HA 0.439 4.559 4.120 0.000 0.000 0.295 133 V C -0.109 176.388 176.094 0.672 0.000 1.029 133 V CA -0.461 62.123 62.300 0.473 0.000 0.874 133 V CB 1.709 33.724 31.823 0.319 0.000 0.985 133 V HN 1.030 nan 8.190 nan 0.000 0.438 134 c N 6.770 125.749 118.600 0.632 0.000 2.379 134 c HA 0.824 5.394 4.570 0.000 0.000 0.323 134 c C -0.614 173.652 174.090 0.293 0.000 1.262 134 c CA -0.575 55.959 56.329 0.342 0.000 1.581 134 c CB 0.605 43.084 42.510 -0.052 0.000 2.221 134 c HN 0.864 nan 8.230 nan 0.000 0.497 135 L N 6.594 127.993 121.223 0.294 0.000 2.333 135 L HA 0.757 5.097 4.340 0.000 0.000 0.280 135 L C -1.319 175.684 176.870 0.221 0.000 1.004 135 L CA -0.155 54.880 54.840 0.324 0.000 0.820 135 L CB 1.393 43.756 42.059 0.507 0.000 1.247 135 L HN 0.596 nan 8.230 nan 0.000 0.416 136 L N 5.179 126.514 121.223 0.187 0.000 2.276 136 L HA 0.513 4.853 4.340 0.000 0.000 0.286 136 L C -0.324 176.768 176.870 0.370 0.000 1.024 136 L CA -0.054 54.861 54.840 0.125 0.000 0.826 136 L CB 0.960 42.943 42.059 -0.127 0.000 1.211 136 L HN 0.583 nan 8.230 nan 0.000 0.422 137 N N 3.159 122.059 118.700 0.333 0.000 2.408 137 N HA 0.350 5.090 4.740 0.000 0.000 0.280 137 N C -0.731 174.957 175.510 0.297 0.000 1.002 137 N CA -0.265 52.988 53.050 0.339 0.000 0.907 137 N CB 0.629 39.348 38.487 0.386 0.000 1.161 137 N HN 0.387 nan 8.380 nan 0.000 0.488 138 N N 1.754 120.567 118.700 0.189 0.000 2.648 138 N HA -0.217 4.523 4.740 0.000 0.000 0.265 138 N C -1.384 174.204 175.510 0.130 0.000 1.100 138 N CA 0.853 53.947 53.050 0.073 0.000 0.715 138 N CB -1.599 36.932 38.487 0.075 0.000 0.881 138 N HN 0.478 nan 8.380 nan 0.000 0.548 139 F N -1.358 118.636 119.950 0.074 0.000 2.598 139 F HA 0.843 5.370 4.527 0.000 0.000 0.327 139 F C -0.430 175.535 175.800 0.275 0.000 1.057 139 F CA -1.428 56.594 58.000 0.037 0.000 0.957 139 F CB 1.445 40.290 39.000 -0.259 0.000 1.278 139 F HN 0.060 nan 8.300 nan 0.000 0.484 140 Y N 2.198 122.714 120.300 0.361 0.000 2.482 140 Y HA 0.551 5.101 4.550 0.000 0.000 0.334 140 Y C -2.950 173.217 175.900 0.447 0.000 1.091 140 Y CA -2.280 56.039 58.100 0.365 0.000 1.027 140 Y CB 2.578 41.148 38.460 0.183 0.000 1.306 140 Y HN 0.521 nan 8.280 nan 0.000 0.446 141 P HA 0.196 nan 4.420 nan 0.000 0.279 141 P C 0.093 177.341 177.300 -0.088 0.000 1.282 141 P CA -0.120 62.495 63.100 -0.809 0.000 0.788 141 P CB 1.128 32.403 31.700 -0.708 0.000 1.139 142 R N -0.283 120.020 120.500 -0.329 0.000 2.120 142 R HA -0.119 4.221 4.340 0.000 0.000 0.234 142 R C 0.128 176.442 176.300 0.024 0.000 1.123 142 R CA 1.126 56.998 56.100 -0.380 0.000 0.975 142 R CB -0.413 29.351 30.300 -0.893 0.000 0.866 142 R HN 0.446 nan 8.270 nan 0.000 0.446 143 E N 0.409 120.575 120.200 -0.057 0.000 2.498 143 E HA 0.140 4.490 4.350 0.000 0.000 0.252 143 E C -1.042 175.571 176.600 0.022 0.000 1.025 143 E CA 0.654 57.029 56.400 -0.042 0.000 0.938 143 E CB 1.211 30.846 29.700 -0.110 0.000 0.947 143 E HN 0.392 nan 8.360 nan 0.000 0.478 144 A N 3.745 126.573 122.820 0.015 0.000 2.574 144 A HA 0.619 4.939 4.320 0.000 0.000 0.297 144 A C -1.047 176.501 177.584 -0.060 0.000 1.062 144 A CA -0.871 51.142 52.037 -0.040 0.000 0.686 144 A CB 1.471 20.351 19.000 -0.201 0.000 1.285 144 A HN 0.413 nan 8.150 nan 0.000 0.403 145 K N 1.264 121.617 120.400 -0.079 0.000 2.292 145 K HA 0.682 5.002 4.320 0.000 0.000 0.257 145 K C -1.644 174.896 176.600 -0.100 0.000 0.940 145 K CA -0.424 55.822 56.287 -0.069 0.000 0.811 145 K CB 1.728 34.194 32.500 -0.057 0.000 1.120 145 K HN 0.481 nan 8.250 nan 0.000 0.428 146 V N 4.641 124.503 119.914 -0.088 0.000 2.444 146 V HA 0.341 4.461 4.120 0.000 0.000 0.294 146 V C -0.746 175.273 176.094 -0.124 0.000 1.022 146 V CA -0.800 61.413 62.300 -0.145 0.000 0.850 146 V CB 1.498 33.240 31.823 -0.135 0.000 0.992 146 V HN 0.800 nan 8.190 nan 0.000 0.426 147 Q N 2.902 122.589 119.800 -0.188 0.000 2.365 147 Q HA 0.493 4.833 4.340 0.000 0.000 0.269 147 Q C -1.623 174.258 176.000 -0.198 0.000 1.061 147 Q CA -0.596 55.145 55.803 -0.103 0.000 0.816 147 Q CB 3.011 31.718 28.738 -0.052 0.000 1.325 147 Q HN 0.707 nan 8.270 nan 0.000 0.446 148 W N 1.571 122.872 121.300 0.001 0.000 2.496 148 W HA 0.458 5.118 4.660 0.000 0.000 0.327 148 W C -0.143 176.356 176.519 -0.034 0.000 1.086 148 W CA -0.390 56.956 57.345 0.003 0.000 1.222 148 W CB 1.299 30.779 29.460 0.034 0.000 1.304 148 W HN 0.221 nan 8.180 nan 0.000 0.547 149 K N 2.138 122.646 120.400 0.180 0.000 2.507 149 K HA 0.535 4.855 4.320 0.000 0.000 0.251 149 K C -1.541 175.022 176.600 -0.062 0.000 0.943 149 K CA -0.911 55.393 56.287 0.028 0.000 0.794 149 K CB 2.406 34.889 32.500 -0.029 0.000 1.188 149 K HN 0.142 nan 8.250 nan 0.000 0.428 150 V N 3.377 123.174 119.914 -0.195 0.000 2.350 150 V HA 0.134 4.254 4.120 0.000 0.000 0.285 150 V C -0.186 175.637 176.094 -0.453 0.000 1.014 150 V CA -0.598 61.420 62.300 -0.469 0.000 0.831 150 V CB 1.174 32.606 31.823 -0.651 0.000 1.000 150 V HN 0.888 nan 8.190 nan 0.000 0.433 151 D N 4.668 124.843 120.400 -0.374 0.000 2.723 151 D HA -0.196 4.444 4.640 0.000 0.000 0.236 151 D C 0.881 177.089 176.300 -0.153 0.000 1.138 151 D CA 1.160 55.029 54.000 -0.219 0.000 0.676 151 D CB -0.687 40.017 40.800 -0.161 0.000 1.069 151 D HN 0.863 nan 8.370 nan 0.000 0.430 152 N N -3.150 115.466 118.700 -0.140 0.000 2.965 152 N HA -0.204 4.536 4.740 0.000 0.000 0.232 152 N C 0.113 175.573 175.510 -0.082 0.000 0.913 152 N CA 1.351 54.345 53.050 -0.093 0.000 0.981 152 N CB -1.322 37.123 38.487 -0.070 0.000 1.077 152 N HN 0.599 nan 8.380 nan 0.000 0.589 153 A N 0.476 123.231 122.820 -0.109 0.000 2.301 153 A HA 0.596 4.916 4.320 0.000 0.000 0.298 153 A C 0.309 177.857 177.584 -0.060 0.000 1.185 153 A CA -0.450 51.537 52.037 -0.084 0.000 0.830 153 A CB 0.616 19.553 19.000 -0.106 0.000 1.112 153 A HN 0.242 nan 8.150 nan 0.000 0.508 154 L N 2.693 123.899 121.223 -0.028 0.000 2.418 154 L HA 0.190 4.530 4.340 0.000 0.000 0.274 154 L C 0.143 177.024 176.870 0.018 0.000 1.135 154 L CA 0.467 55.309 54.840 0.003 0.000 0.870 154 L CB 0.301 42.363 42.059 0.005 0.000 1.154 154 L HN 0.669 nan 8.230 nan 0.000 0.462 155 Q N 3.434 123.268 119.800 0.057 0.000 2.299 155 Q HA 0.457 4.797 4.340 0.000 0.000 0.246 155 Q C -0.723 175.320 176.000 0.071 0.000 0.935 155 Q CA -0.146 55.693 55.803 0.060 0.000 0.887 155 Q CB 1.510 30.302 28.738 0.091 0.000 1.223 155 Q HN 0.737 nan 8.270 nan 0.000 0.439 156 S N -0.477 115.251 115.700 0.047 0.000 2.572 156 S HA 0.557 5.027 4.470 0.000 0.000 0.274 156 S C 0.137 174.758 174.600 0.034 0.000 1.150 156 S CA -0.149 58.078 58.200 0.046 0.000 0.944 156 S CB 1.764 64.985 63.200 0.034 0.000 1.071 156 S HN 0.847 nan 8.310 nan 0.000 0.479 157 G N 2.632 111.454 108.800 0.037 0.000 2.176 157 G HA2 -0.251 3.709 3.960 0.000 0.000 0.252 157 G HA3 -0.251 3.709 3.960 0.000 0.000 0.252 157 G C -0.052 174.857 174.900 0.015 0.000 1.024 157 G CA 0.462 45.578 45.100 0.027 0.000 0.755 157 G HN 0.876 nan 8.290 nan 0.000 0.507 158 N N -0.917 117.787 118.700 0.007 0.000 2.232 158 N HA 0.338 5.078 4.740 0.000 0.000 0.240 158 N C 0.107 175.579 175.510 -0.062 0.000 1.307 158 N CA 0.568 53.605 53.050 -0.023 0.000 0.859 158 N CB 0.228 38.699 38.487 -0.028 0.000 1.260 158 N HN 0.980 nan 8.380 nan 0.000 0.501 159 S N -0.924 114.765 115.700 -0.020 0.000 2.569 159 S HA 0.688 5.158 4.470 0.000 0.000 0.280 159 S C -1.123 173.512 174.600 0.058 0.000 1.111 159 S CA -0.614 57.578 58.200 -0.013 0.000 0.887 159 S CB 2.570 65.784 63.200 0.024 0.000 1.095 159 S HN 0.114 nan 8.310 nan 0.000 0.476 160 Q N 0.409 120.255 119.800 0.077 0.000 2.456 160 Q HA 0.556 4.896 4.340 0.000 0.000 0.283 160 Q C -1.275 174.804 176.000 0.131 0.000 1.084 160 Q CA -0.842 55.016 55.803 0.090 0.000 0.801 160 Q CB 2.565 31.337 28.738 0.058 0.000 1.434 160 Q HN 0.881 nan 8.270 nan 0.000 0.419 161 E N -0.305 119.968 120.200 0.121 0.000 2.392 161 E HA 0.770 5.120 4.350 0.000 0.000 0.269 161 E C -1.319 175.347 176.600 0.110 0.000 0.924 161 E CA -0.851 55.630 56.400 0.135 0.000 0.784 161 E CB 2.351 32.136 29.700 0.141 0.000 1.292 161 E HN 0.321 nan 8.360 nan 0.000 0.447 162 S N 0.561 116.333 115.700 0.120 0.000 2.536 162 S HA 0.508 4.978 4.470 0.000 0.000 0.271 162 S C -1.587 173.090 174.600 0.129 0.000 1.134 162 S CA -0.604 57.660 58.200 0.106 0.000 0.897 162 S CB 1.592 64.846 63.200 0.090 0.000 1.094 162 S HN 0.438 nan 8.310 nan 0.000 0.473 163 V N 3.492 123.479 119.914 0.121 0.000 2.656 163 V HA 0.594 4.714 4.120 0.000 0.000 0.307 163 V C 0.651 176.827 176.094 0.136 0.000 1.051 163 V CA -0.796 61.593 62.300 0.148 0.000 0.893 163 V CB 1.657 33.562 31.823 0.137 0.000 0.999 163 V HN 1.021 nan 8.190 nan 0.000 0.426 164 T N 0.706 115.346 114.554 0.143 0.000 2.813 164 T HA 0.358 4.708 4.350 0.000 0.000 0.297 164 T C 0.049 174.838 174.700 0.147 0.000 1.036 164 T CA -0.594 61.569 62.100 0.105 0.000 1.044 164 T CB 0.856 69.756 68.868 0.053 0.000 0.993 164 T HN 0.598 nan 8.240 nan 0.000 0.535 165 E N 0.805 121.050 120.200 0.075 0.000 2.392 165 E HA 0.060 4.410 4.350 0.000 0.000 0.259 165 E C 0.260 176.797 176.600 -0.104 0.000 1.108 165 E CA -0.242 56.195 56.400 0.062 0.000 0.916 165 E CB 0.469 30.183 29.700 0.023 0.000 0.989 165 E HN 0.767 nan 8.360 nan 0.000 0.432 166 Q N 1.621 121.276 119.800 -0.242 0.000 2.247 166 Q HA -0.099 4.241 4.340 0.000 0.000 0.288 166 Q C -0.620 175.155 176.000 -0.375 0.000 1.079 166 Q CA 0.182 55.584 55.803 -0.669 0.000 0.932 166 Q CB 0.312 28.716 28.738 -0.555 0.000 1.133 166 Q HN 0.316 nan 8.270 nan 0.000 0.377 167 D N 1.606 121.779 120.400 -0.379 0.000 2.493 167 D HA -0.067 4.573 4.640 0.000 0.000 0.240 167 D C 0.815 177.001 176.300 -0.190 0.000 1.142 167 D CA 0.624 54.492 54.000 -0.220 0.000 0.872 167 D CB 0.819 41.507 40.800 -0.187 0.000 1.173 167 D HN 0.606 nan 8.370 nan 0.000 0.467 168 S N 2.494 118.120 115.700 -0.123 0.000 2.555 168 S HA -0.047 4.423 4.470 0.000 0.000 0.230 168 S C 1.357 175.907 174.600 -0.083 0.000 0.978 168 S CA 0.423 58.568 58.200 -0.093 0.000 0.934 168 S CB 0.154 63.326 63.200 -0.047 0.000 0.766 168 S HN 0.324 nan 8.310 nan 0.000 0.533 169 K N 1.690 122.037 120.400 -0.088 0.000 2.286 169 K HA 0.174 4.494 4.320 0.000 0.000 0.203 169 K C 1.165 177.713 176.600 -0.086 0.000 1.078 169 K CA 1.288 57.533 56.287 -0.070 0.000 0.957 169 K CB -0.126 32.343 32.500 -0.051 0.000 1.018 169 K HN 0.570 nan 8.250 nan 0.000 0.484 170 D N -1.567 118.770 120.400 -0.105 0.000 2.398 170 D HA 0.138 4.778 4.640 0.000 0.000 0.210 170 D C -0.351 175.847 176.300 -0.169 0.000 1.094 170 D CA 0.056 53.989 54.000 -0.111 0.000 0.839 170 D CB 0.439 41.193 40.800 -0.078 0.000 0.963 170 D HN -0.088 nan 8.370 nan 0.000 0.506 171 S N -0.886 114.685 115.700 -0.216 0.000 3.476 171 S HA -0.196 4.274 4.470 0.000 0.000 0.309 171 S C 0.569 174.977 174.600 -0.321 0.000 1.222 171 S CA 1.082 59.099 58.200 -0.305 0.000 0.922 171 S CB -2.697 60.298 63.200 -0.342 0.000 1.023 171 S HN 0.836 nan 8.310 nan 0.000 0.591 172 T N -1.311 113.079 114.554 -0.272 0.000 2.912 172 T HA 0.743 5.093 4.350 0.000 0.000 0.280 172 T C -0.275 174.142 174.700 -0.471 0.000 0.989 172 T CA -0.627 61.340 62.100 -0.222 0.000 0.995 172 T CB 0.989 69.795 68.868 -0.104 0.000 1.077 172 T HN 0.165 nan 8.240 nan 0.000 0.531 173 Y N -0.566 119.484 120.300 -0.416 0.000 2.528 173 Y HA 0.645 5.195 4.550 0.000 0.000 0.335 173 Y C 0.570 176.036 175.900 -0.724 0.000 1.093 173 Y CA -0.827 56.933 58.100 -0.566 0.000 1.134 173 Y CB 2.447 40.491 38.460 -0.692 0.000 1.253 173 Y HN 0.735 nan 8.280 nan 0.000 0.478 174 S N 1.997 117.612 115.700 -0.142 0.000 2.542 174 S HA 0.723 5.193 4.470 0.000 0.000 0.293 174 S C -1.674 173.095 174.600 0.281 0.000 1.089 174 S CA -0.783 57.485 58.200 0.113 0.000 0.961 174 S CB 1.738 65.011 63.200 0.123 0.000 1.062 174 S HN 0.570 nan 8.310 nan 0.000 0.483 175 L N 2.401 123.892 121.223 0.447 0.000 2.455 175 L HA 0.756 5.096 4.340 0.000 0.000 0.264 175 L C -0.749 176.270 176.870 0.249 0.000 0.968 175 L CA -0.243 54.802 54.840 0.342 0.000 0.827 175 L CB 1.956 44.258 42.059 0.407 0.000 1.317 175 L HN 0.785 nan 8.230 nan 0.000 0.407 176 S N 2.257 118.079 115.700 0.203 0.000 2.532 176 S HA 0.753 5.223 4.470 0.000 0.000 0.301 176 S C -0.757 173.968 174.600 0.208 0.000 1.083 176 S CA -0.577 57.745 58.200 0.204 0.000 1.025 176 S CB 1.892 65.198 63.200 0.176 0.000 1.056 176 S HN 0.645 nan 8.310 nan 0.000 0.494 177 S N 1.510 117.374 115.700 0.273 0.000 2.561 177 S HA 0.641 5.111 4.470 0.000 0.000 0.303 177 S C -1.028 173.863 174.600 0.484 0.000 1.110 177 S CA -0.485 57.932 58.200 0.362 0.000 1.034 177 S CB 1.132 64.570 63.200 0.397 0.000 1.010 177 S HN 0.823 nan 8.310 nan 0.000 0.482 178 T N 5.772 120.497 114.554 0.285 0.000 2.772 178 T HA 0.376 4.726 4.350 0.000 0.000 0.288 178 T C -0.691 173.932 174.700 -0.128 0.000 0.994 178 T CA -0.524 61.642 62.100 0.111 0.000 0.951 178 T CB 0.892 69.790 68.868 0.050 0.000 0.933 178 T HN 0.587 nan 8.240 nan 0.000 0.447 179 L N 4.356 125.260 121.223 -0.532 0.000 2.264 179 L HA 0.503 4.843 4.340 0.000 0.000 0.289 179 L C -0.631 175.997 176.870 -0.402 0.000 1.044 179 L CA -0.125 54.246 54.840 -0.782 0.000 0.807 179 L CB 0.853 41.880 42.059 -1.720 0.000 1.192 179 L HN 0.618 nan 8.230 nan 0.000 0.425 180 T N 6.864 121.274 114.554 -0.241 0.000 2.791 180 T HA 0.595 4.945 4.350 0.000 0.000 0.288 180 T C -0.023 174.623 174.700 -0.090 0.000 0.999 180 T CA -0.330 61.682 62.100 -0.147 0.000 0.952 180 T CB 1.324 70.134 68.868 -0.096 0.000 0.938 180 T HN 0.456 nan 8.240 nan 0.000 0.444 181 L N 1.792 122.974 121.223 -0.069 0.000 2.283 181 L HA 0.671 5.011 4.340 0.000 0.000 0.259 181 L C 0.664 177.539 176.870 0.008 0.000 1.027 181 L CA -1.289 53.557 54.840 0.010 0.000 0.828 181 L CB 2.062 44.187 42.059 0.110 0.000 1.380 181 L HN 0.648 nan 8.230 nan 0.000 0.425 182 S N -0.773 114.956 115.700 0.048 0.000 2.603 182 S HA 0.139 4.609 4.470 0.000 0.000 0.268 182 S C 0.768 175.420 174.600 0.087 0.000 1.317 182 S CA -0.540 57.686 58.200 0.045 0.000 1.012 182 S CB 1.432 64.660 63.200 0.046 0.000 0.926 182 S HN 0.745 nan 8.310 nan 0.000 0.539 183 K N 1.044 121.485 120.400 0.068 0.000 2.113 183 K HA -0.185 4.135 4.320 0.000 0.000 0.208 183 K C 2.135 178.825 176.600 0.150 0.000 1.047 183 K CA 1.444 57.802 56.287 0.118 0.000 0.928 183 K CB -0.850 31.693 32.500 0.072 0.000 0.716 183 K HN 0.781 nan 8.250 nan 0.000 0.446 184 A N 1.639 124.515 122.820 0.093 0.000 1.858 184 A HA -0.193 4.127 4.320 0.000 0.000 0.216 184 A C 1.661 179.288 177.584 0.073 0.000 1.190 184 A CA 2.107 54.184 52.037 0.066 0.000 0.617 184 A CB -0.730 18.294 19.000 0.040 0.000 0.827 184 A HN 0.403 nan 8.150 nan 0.000 0.443 185 D N -2.013 118.452 120.400 0.108 0.000 2.218 185 D HA -0.129 4.511 4.640 0.000 0.000 0.204 185 D C 1.570 178.027 176.300 0.262 0.000 0.976 185 D CA 1.266 55.353 54.000 0.144 0.000 0.853 185 D CB -0.318 40.588 40.800 0.178 0.000 0.939 185 D HN 0.607 nan 8.370 nan 0.000 0.481 186 Y N 1.777 122.165 120.300 0.146 0.000 2.220 186 Y HA -0.119 4.431 4.550 0.000 0.000 0.291 186 Y C 1.940 177.958 175.900 0.196 0.000 1.129 186 Y CA 1.196 59.423 58.100 0.212 0.000 1.161 186 Y CB 0.072 38.570 38.460 0.065 0.000 0.997 186 Y HN -0.160 nan 8.280 nan 0.000 0.522 187 E N 1.110 121.320 120.200 0.015 0.000 2.058 187 E HA -0.229 4.121 4.350 0.000 0.000 0.194 187 E C 1.740 178.261 176.600 -0.132 0.000 0.997 187 E CA 1.876 58.219 56.400 -0.095 0.000 0.801 187 E CB -0.547 29.143 29.700 -0.016 0.000 0.746 187 E HN 0.680 nan 8.360 nan 0.000 0.450 188 K N 0.701 120.992 120.400 -0.181 0.000 2.616 188 K HA -0.020 4.300 4.320 0.000 0.000 0.192 188 K C 0.106 176.403 176.600 -0.506 0.000 1.031 188 K CA 0.584 56.678 56.287 -0.321 0.000 1.004 188 K CB -0.274 32.007 32.500 -0.365 0.000 0.810 188 K HN 0.229 nan 8.250 nan 0.000 0.497 189 H N -0.317 118.734 119.070 -0.031 0.000 2.865 189 H HA 0.208 4.764 4.556 0.000 0.000 0.372 189 H C 0.271 175.576 175.328 -0.038 0.000 1.173 189 H CA -1.098 54.896 56.048 -0.090 0.000 1.147 189 H CB 2.088 31.721 29.762 -0.216 0.000 1.805 189 H HN 0.023 nan 8.280 nan 0.000 0.553 190 K N 0.012 120.437 120.400 0.042 0.000 2.443 190 K HA 0.257 4.577 4.320 0.000 0.000 0.200 190 K C -0.612 176.009 176.600 0.036 0.000 1.278 190 K CA 0.146 56.476 56.287 0.071 0.000 0.925 190 K CB 0.692 33.209 32.500 0.029 0.000 1.225 190 K HN 0.186 nan 8.250 nan 0.000 0.514 191 V N 3.135 122.955 119.914 -0.157 0.000 2.368 191 V HA 0.254 4.374 4.120 0.000 0.000 0.266 191 V C -1.314 174.520 176.094 -0.433 0.000 1.045 191 V CA -0.397 61.778 62.300 -0.208 0.000 0.899 191 V CB -0.044 31.686 31.823 -0.154 0.000 1.006 191 V HN 0.154 nan 8.190 nan 0.000 0.470 192 Y N 3.399 123.445 120.300 -0.424 0.000 2.345 192 Y HA 0.698 5.248 4.550 0.000 0.000 0.331 192 Y C 0.402 176.173 175.900 -0.215 0.000 0.959 192 Y CA -0.439 57.455 58.100 -0.342 0.000 1.204 192 Y CB 1.741 39.881 38.460 -0.533 0.000 1.135 192 Y HN 0.678 nan 8.280 nan 0.000 0.477 193 A N 2.258 125.114 122.820 0.059 0.000 2.342 193 A HA 0.620 4.940 4.320 0.000 0.000 0.323 193 A C -1.161 176.398 177.584 -0.041 0.000 1.125 193 A CA -0.701 51.343 52.037 0.010 0.000 0.785 193 A CB 0.874 19.841 19.000 -0.056 0.000 1.221 193 A HN 0.843 nan 8.150 nan 0.000 0.463 194 c N 2.397 120.854 118.600 -0.237 0.000 2.281 194 c HA 0.656 5.226 4.570 0.000 0.000 0.325 194 c C -0.039 173.826 174.090 -0.375 0.000 1.282 194 c CA -0.367 55.597 56.329 -0.610 0.000 1.640 194 c CB -0.421 41.632 42.510 -0.761 0.000 2.288 194 c HN 0.885 nan 8.230 nan 0.000 0.507 195 E N 4.913 124.900 120.200 -0.355 0.000 2.129 195 E HA 0.583 4.933 4.350 0.000 0.000 0.268 195 E C -1.300 175.166 176.600 -0.224 0.000 0.900 195 E CA -0.331 55.932 56.400 -0.227 0.000 0.755 195 E CB 1.390 30.997 29.700 -0.156 0.000 1.117 195 E HN 0.656 nan 8.360 nan 0.000 0.410 196 V N 3.598 123.394 119.914 -0.196 0.000 2.581 196 V HA 0.460 4.580 4.120 0.000 0.000 0.303 196 V C 0.026 176.041 176.094 -0.133 0.000 1.041 196 V CA -0.619 61.570 62.300 -0.185 0.000 0.907 196 V CB 1.846 33.539 31.823 -0.217 0.000 0.994 196 V HN 0.846 nan 8.190 nan 0.000 0.442 197 T N 0.734 115.222 114.554 -0.110 0.000 2.848 197 T HA 0.669 5.019 4.350 0.000 0.000 0.285 197 T C -0.951 173.731 174.700 -0.031 0.000 0.995 197 T CA -0.588 61.470 62.100 -0.069 0.000 0.970 197 T CB 1.704 70.532 68.868 -0.068 0.000 0.976 197 T HN 0.847 nan 8.240 nan 0.000 0.441 198 H N 1.426 120.417 119.070 -0.132 0.000 3.017 198 H HA 0.315 4.871 4.556 0.000 0.000 0.346 198 H C 0.248 175.532 175.328 -0.074 0.000 1.286 198 H CA -0.526 55.446 56.048 -0.128 0.000 1.120 198 H CB 2.583 32.238 29.762 -0.179 0.000 1.860 198 H HN 0.807 nan 8.280 nan 0.000 0.542 199 Q N 1.623 121.019 119.800 -0.675 0.000 2.291 199 Q HA -0.019 4.321 4.340 0.000 0.000 0.205 199 Q C 1.283 177.228 176.000 -0.092 0.000 0.970 199 Q CA 1.546 57.140 55.803 -0.348 0.000 0.876 199 Q CB -0.081 28.421 28.738 -0.393 0.000 0.935 199 Q HN 0.790 nan 8.270 nan 0.000 0.455 200 G N -0.058 108.843 108.800 0.168 0.000 2.880 200 G HA2 0.138 4.098 3.960 0.000 0.000 0.209 200 G HA3 0.138 4.098 3.960 0.000 0.000 0.209 200 G C 0.218 175.201 174.900 0.139 0.000 1.157 200 G CA -0.204 45.042 45.100 0.244 0.000 0.779 200 G HN 0.148 nan 8.290 nan 0.000 0.539 201 L N 1.218 122.507 121.223 0.111 0.000 2.296 201 L HA 0.373 4.713 4.340 0.000 0.000 0.286 201 L C 1.424 178.298 176.870 0.006 0.000 1.023 201 L CA -1.094 53.768 54.840 0.037 0.000 0.812 201 L CB 1.869 43.938 42.059 0.016 0.000 1.223 201 L HN 0.073 nan 8.230 nan 0.000 0.421 202 R N 1.125 121.623 120.500 -0.002 0.000 2.323 202 R HA 0.088 4.428 4.340 0.000 0.000 0.198 202 R C -0.019 176.269 176.300 -0.019 0.000 0.988 202 R CA 0.266 56.359 56.100 -0.011 0.000 1.041 202 R CB -0.307 29.988 30.300 -0.008 0.000 0.926 202 R HN 0.658 nan 8.270 nan 0.000 0.476 203 S N -0.554 115.131 115.700 -0.024 0.000 2.565 203 S HA 0.423 4.893 4.470 0.000 0.000 0.274 203 S C -3.164 171.411 174.600 -0.042 0.000 1.144 203 S CA -1.400 56.781 58.200 -0.033 0.000 0.849 203 S CB 2.167 65.348 63.200 -0.032 0.000 1.103 203 S HN -0.033 nan 8.310 nan 0.000 0.455 204 P HA 0.229 nan 4.420 nan 0.000 0.266 204 P C -0.845 176.412 177.300 -0.073 0.000 1.193 204 P CA -0.177 62.884 63.100 -0.065 0.000 0.770 204 P CB 0.353 32.014 31.700 -0.065 0.000 0.836 205 V N 3.402 123.260 119.914 -0.094 0.000 2.540 205 V HA 0.309 4.429 4.120 0.000 0.000 0.302 205 V C 0.092 176.113 176.094 -0.122 0.000 1.035 205 V CA -0.216 62.022 62.300 -0.103 0.000 0.873 205 V CB 2.157 33.911 31.823 -0.114 0.000 0.992 205 V HN 0.553 nan 8.190 nan 0.000 0.428 206 T N 5.636 120.126 114.554 -0.106 0.000 2.794 206 T HA 0.494 4.844 4.350 0.000 0.000 0.280 206 T C -0.468 174.172 174.700 -0.101 0.000 0.987 206 T CA -0.749 61.286 62.100 -0.109 0.000 0.993 206 T CB 1.098 69.916 68.868 -0.084 0.000 0.939 206 T HN 0.336 nan 8.240 nan 0.000 0.449 207 K N 2.697 123.031 120.400 -0.110 0.000 2.323 207 K HA 0.671 4.991 4.320 0.000 0.000 0.259 207 K C -0.398 176.199 176.600 -0.004 0.000 0.947 207 K CA -0.524 55.724 56.287 -0.065 0.000 0.819 207 K CB 1.984 34.428 32.500 -0.094 0.000 1.109 207 K HN 0.861 nan 8.250 nan 0.000 0.429 208 S N 1.730 117.462 115.700 0.053 0.000 2.638 208 S HA 0.832 5.302 4.470 0.000 0.000 0.274 208 S C -0.884 173.842 174.600 0.210 0.000 1.157 208 S CA -0.897 57.353 58.200 0.084 0.000 0.826 208 S CB 1.366 64.560 63.200 -0.010 0.000 1.139 208 S HN 0.461 nan 8.310 nan 0.000 0.474 209 F N -0.990 119.040 119.950 0.134 0.000 2.645 209 F HA 0.737 5.264 4.527 0.000 0.000 0.310 209 F C -1.382 174.515 175.800 0.161 0.000 1.102 209 F CA -1.124 56.950 58.000 0.125 0.000 0.952 209 F CB 0.832 39.905 39.000 0.123 0.000 1.326 209 F HN 0.454 nan 8.300 nan 0.000 0.456 210 N N 1.985 120.865 118.700 0.301 0.000 2.434 210 N HA 0.246 4.986 4.740 0.000 0.000 0.272 210 N C -0.574 175.154 175.510 0.363 0.000 1.040 210 N CA -0.553 52.622 53.050 0.209 0.000 0.956 210 N CB 1.379 39.949 38.487 0.138 0.000 1.108 210 N HN 0.637 nan 8.380 nan 0.000 0.481 211 R N 1.085 121.758 120.500 0.289 0.000 2.537 211 R HA 0.057 4.397 4.340 0.000 0.000 0.281 211 R C 0.570 176.983 176.300 0.190 0.000 0.988 211 R CA 0.709 56.983 56.100 0.288 0.000 1.077 211 R CB -0.122 30.215 30.300 0.061 0.000 0.932 211 R HN 0.848 nan 8.270 nan 0.000 0.409 212 G N 3.261 112.180 108.800 0.199 0.000 2.371 212 G HA2 -0.309 3.651 3.960 0.000 0.000 0.299 212 G HA3 -0.309 3.651 3.960 0.000 0.000 0.299 212 G C -0.228 174.735 174.900 0.104 0.000 1.014 212 G CA 0.994 46.168 45.100 0.124 0.000 1.097 212 G HN 0.711 nan 8.290 nan 0.000 0.512 213 E N -1.196 119.079 120.200 0.125 0.000 2.400 213 E HA 0.529 4.879 4.350 0.000 0.000 0.285 213 E C 0.019 176.681 176.600 0.103 0.000 1.005 213 E CA -0.395 56.065 56.400 0.100 0.000 0.816 213 E CB 1.393 31.153 29.700 0.101 0.000 1.220 213 E HN 0.922 nan 8.360 nan 0.000 0.426 214 C N 0.000 119.342 119.300 0.071 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.054 59.018 0.061 0.000 1.963 214 C CB 0.000 27.764 27.740 0.039 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568