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 3evk_1_D DATA FIRST_RESID 12 DATA SEQUENCE SVTTKRYTLP PLPYAYNALE PYISAEIMQL HHQKHHQGYV NGANAALEKL DATA SEQUENCE EKFRKGEAQI DIRAVLRDLS FHLNGHILHS IFWPNMAPPG KGGGKPGGKI DATA SEQUENCE ADLINKFFGS FEKFKEEFSQ AAKNVEGVGW AILVYEPLEE QLLILQIEKH DATA SEQUENCE NLMHAADAQV LLALDVWEHA YYLQYKNDRG SYVDNWWNVV NWDDVERRLQ DATA SEQUENCE KALNGQIALK L 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.593 174.600 -0.012 0.000 1.055 12 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 12 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 13 V N 3.293 123.201 119.914 -0.011 0.000 2.459 13 V HA 0.865 4.985 4.120 0.000 0.000 0.295 13 V C 0.326 176.419 176.094 -0.001 0.000 1.029 13 V CA -0.445 61.851 62.300 -0.007 0.000 0.874 13 V CB 1.892 33.708 31.823 -0.011 0.000 0.985 13 V HN 0.982 nan 8.190 nan 0.000 0.438 14 T N 0.308 114.864 114.554 0.003 0.000 2.906 14 T HA 0.818 5.168 4.350 0.000 0.000 0.295 14 T C -0.468 174.239 174.700 0.011 0.000 1.061 14 T CA -0.618 61.483 62.100 0.003 0.000 1.000 14 T CB 2.052 70.917 68.868 -0.004 0.000 1.103 14 T HN 0.801 nan 8.240 nan 0.000 0.486 15 T N -0.115 114.444 114.554 0.009 0.000 2.893 15 T HA 0.642 4.992 4.350 0.000 0.000 0.293 15 T C -0.953 173.734 174.700 -0.022 0.000 1.027 15 T CA -1.165 60.943 62.100 0.013 0.000 0.988 15 T CB 1.623 70.516 68.868 0.041 0.000 1.043 15 T HN 0.543 nan 8.240 nan 0.000 0.461 16 K N 2.832 123.199 120.400 -0.055 0.000 2.248 16 K HA 0.411 4.731 4.320 0.000 0.000 0.281 16 K C 0.090 176.540 176.600 -0.251 0.000 1.054 16 K CA -0.711 55.489 56.287 -0.145 0.000 0.903 16 K CB 1.077 33.472 32.500 -0.176 0.000 1.077 16 K HN 0.487 nan 8.250 nan 0.000 0.474 17 R N 2.102 122.477 120.500 -0.209 0.000 2.528 17 R HA 0.311 4.651 4.340 0.000 0.000 0.271 17 R C -0.034 176.072 176.300 -0.323 0.000 1.056 17 R CA -0.518 55.482 56.100 -0.168 0.000 1.117 17 R CB 0.241 30.509 30.300 -0.054 0.000 1.085 17 R HN 0.421 nan 8.270 nan 0.000 0.530 18 Y N -0.619 119.661 120.300 -0.034 0.000 2.453 18 Y HA 0.377 4.927 4.550 0.000 0.000 0.326 18 Y C 0.945 176.764 175.900 -0.135 0.000 1.186 18 Y CA -0.318 57.743 58.100 -0.066 0.000 1.200 18 Y CB 1.710 40.074 38.460 -0.160 0.000 1.247 18 Y HN 0.563 nan 8.280 nan 0.000 0.482 19 T N -0.639 113.935 114.554 0.033 0.000 2.903 19 T HA 0.496 4.846 4.350 0.000 0.000 0.299 19 T C -1.291 173.389 174.700 -0.033 0.000 1.093 19 T CA -0.975 61.109 62.100 -0.026 0.000 1.002 19 T CB 1.463 70.336 68.868 0.008 0.000 1.127 19 T HN 0.467 nan 8.240 nan 0.000 0.488 20 L N 3.747 124.906 121.223 -0.105 0.000 2.418 20 L HA 0.440 4.780 4.340 0.000 0.000 0.274 20 L C -2.063 174.800 176.870 -0.011 0.000 1.135 20 L CA -1.296 53.443 54.840 -0.168 0.000 0.870 20 L CB 0.041 41.937 42.059 -0.272 0.000 1.154 20 L HN 0.538 nan 8.230 nan 0.000 0.462 21 P HA 0.388 nan 4.420 nan 0.000 0.282 21 P C -2.762 174.655 177.300 0.195 0.000 1.249 21 P CA -1.716 61.479 63.100 0.157 0.000 0.806 21 P CB 0.246 32.091 31.700 0.241 0.000 0.984 22 P HA 0.166 nan 4.420 nan 0.000 0.272 22 P C 0.083 177.262 177.300 -0.202 0.000 1.223 22 P CA -0.144 62.934 63.100 -0.036 0.000 0.784 22 P CB 0.395 32.044 31.700 -0.085 0.000 0.923 23 L N 4.127 124.992 121.223 -0.598 0.000 2.483 23 L HA 0.036 4.376 4.340 0.000 0.000 0.276 23 L C -1.079 175.431 176.870 -0.601 0.000 1.213 23 L CA -1.042 53.315 54.840 -0.805 0.000 0.843 23 L CB -0.082 41.297 42.059 -1.133 0.000 1.107 23 L HN 0.379 nan 8.230 nan 0.000 0.487 24 P HA 0.003 nan 4.420 nan 0.000 0.245 24 P C -1.200 175.968 177.300 -0.221 0.000 1.212 24 P CA 0.789 63.690 63.100 -0.333 0.000 0.774 24 P CB 0.088 31.709 31.700 -0.133 0.000 0.999 25 Y N -3.443 116.768 120.300 -0.148 0.000 2.840 25 Y HA 0.757 5.307 4.550 0.000 0.000 0.324 25 Y C -0.316 175.447 175.900 -0.229 0.000 1.378 25 Y CA -2.563 55.453 58.100 -0.140 0.000 1.077 25 Y CB -0.004 38.406 38.460 -0.084 0.000 1.361 25 Y HN -0.241 nan 8.280 nan 0.000 0.459 26 A N -0.188 122.678 122.820 0.078 0.000 2.287 26 A HA 0.388 4.708 4.320 0.000 0.000 0.273 26 A C -0.133 177.462 177.584 0.019 0.000 1.091 26 A CA -0.412 51.585 52.037 -0.066 0.000 0.817 26 A CB -0.279 18.721 19.000 -0.001 0.000 1.069 26 A HN 0.794 nan 8.150 nan 0.000 0.492 27 Y N 0.733 121.059 120.300 0.045 0.000 2.274 27 Y HA -0.188 4.362 4.550 0.000 0.000 0.290 27 Y C 2.136 178.094 175.900 0.097 0.000 1.145 27 Y CA 2.085 60.218 58.100 0.055 0.000 1.203 27 Y CB -0.254 38.221 38.460 0.025 0.000 0.984 27 Y HN 0.800 nan 8.280 nan 0.000 0.533 28 N N -0.313 118.521 118.700 0.223 0.000 2.322 28 N HA 0.137 4.877 4.740 0.000 0.000 0.194 28 N C 1.315 176.887 175.510 0.103 0.000 1.126 28 N CA 0.716 53.856 53.050 0.151 0.000 0.845 28 N CB -0.460 38.095 38.487 0.114 0.000 0.976 28 N HN 0.184 nan 8.380 nan 0.000 0.475 29 A N 0.513 123.388 122.820 0.092 0.000 2.067 29 A HA 0.115 4.435 4.320 0.000 0.000 0.219 29 A C 1.805 179.347 177.584 -0.069 0.000 1.158 29 A CA 0.552 52.586 52.037 -0.005 0.000 0.661 29 A CB -0.355 18.624 19.000 -0.035 0.000 0.801 29 A HN 0.320 nan 8.150 nan 0.000 0.452 30 L N 0.231 121.447 121.223 -0.012 0.000 2.667 30 L HA 0.136 4.476 4.340 0.000 0.000 0.232 30 L C 0.643 177.615 176.870 0.169 0.000 1.138 30 L CA -0.266 54.596 54.840 0.036 0.000 0.921 30 L CB -0.339 41.751 42.059 0.051 0.000 1.180 30 L HN 0.570 nan 8.230 nan 0.000 0.487 31 E N 1.689 121.964 120.200 0.125 0.000 2.373 31 E HA 0.131 4.481 4.350 0.000 0.000 0.263 31 E C -1.878 174.741 176.600 0.032 0.000 1.073 31 E CA -1.502 54.955 56.400 0.095 0.000 0.894 31 E CB 0.740 30.480 29.700 0.066 0.000 1.008 31 E HN -0.072 nan 8.360 nan 0.000 0.420 32 P HA 0.068 nan 4.420 nan 0.000 0.261 32 P C 0.003 177.266 177.300 -0.062 0.000 1.352 32 P CA 0.133 63.174 63.100 -0.098 0.000 0.891 32 P CB -0.136 31.467 31.700 -0.162 0.000 1.383 33 Y N 0.868 121.258 120.300 0.151 0.000 2.224 33 Y HA -0.004 4.547 4.550 0.000 0.000 0.289 33 Y C 1.431 177.561 175.900 0.382 0.000 1.146 33 Y CA 0.790 59.036 58.100 0.244 0.000 1.182 33 Y CB -0.128 38.437 38.460 0.176 0.000 0.983 33 Y HN -0.108 nan 8.280 nan 0.000 0.524 34 I N -1.413 119.434 120.570 0.460 0.000 2.569 34 I HA 0.187 4.357 4.170 0.000 0.000 0.290 34 I C -0.216 176.090 176.117 0.314 0.000 1.088 34 I CA -0.922 60.660 61.300 0.470 0.000 1.047 34 I CB 1.892 40.230 38.000 0.564 0.000 1.237 34 I HN -0.281 nan 8.210 nan 0.000 0.421 35 S N 3.083 118.937 115.700 0.257 0.000 2.573 35 S HA 0.260 4.730 4.470 0.000 0.000 0.277 35 S C 1.358 176.071 174.600 0.187 0.000 1.346 35 S CA 0.407 58.708 58.200 0.168 0.000 1.034 35 S CB 1.204 64.475 63.200 0.118 0.000 0.879 35 S HN 0.760 nan 8.310 nan 0.000 0.528 36 A N 3.057 125.962 122.820 0.141 0.000 1.933 36 A HA -0.079 4.241 4.320 0.000 0.000 0.218 36 A C 2.046 179.684 177.584 0.090 0.000 1.175 36 A CA 1.779 53.903 52.037 0.144 0.000 0.628 36 A CB -0.852 18.217 19.000 0.115 0.000 0.814 36 A HN 0.990 nan 8.150 nan 0.000 0.444 37 E N -0.169 120.072 120.200 0.069 0.000 2.051 37 E HA -0.175 4.175 4.350 0.000 0.000 0.192 37 E C 1.868 178.518 176.600 0.082 0.000 0.991 37 E CA 1.298 57.721 56.400 0.039 0.000 0.799 37 E CB -0.220 29.505 29.700 0.041 0.000 0.748 37 E HN 0.666 nan 8.360 nan 0.000 0.449 38 I N 0.563 121.223 120.570 0.151 0.000 2.179 38 I HA -0.306 3.865 4.170 0.000 0.000 0.242 38 I C 2.527 178.843 176.117 0.333 0.000 1.088 38 I CA 0.807 62.244 61.300 0.228 0.000 1.357 38 I CB -0.219 37.942 38.000 0.268 0.000 1.051 38 I HN 0.273 nan 8.210 nan 0.000 0.409 39 M N -0.157 119.640 119.600 0.328 0.000 2.108 39 M HA -0.273 4.207 4.480 0.000 0.000 0.261 39 M C 2.323 178.770 176.300 0.245 0.000 1.066 39 M CA 1.813 57.337 55.300 0.373 0.000 1.107 39 M CB -1.252 31.583 32.600 0.390 0.000 1.356 39 M HN 0.334 nan 8.290 nan 0.000 0.406 40 Q N 0.208 119.966 119.800 -0.070 0.000 2.016 40 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 40 Q C 2.179 178.140 176.000 -0.067 0.000 0.978 40 Q CA 1.257 56.776 55.803 -0.474 0.000 0.833 40 Q CB 0.006 28.318 28.738 -0.710 0.000 0.895 40 Q HN 0.458 nan 8.270 nan 0.000 0.427 41 L N -0.642 120.613 121.223 0.052 0.000 1.994 41 L HA -0.238 4.102 4.340 0.000 0.000 0.208 41 L C 2.500 179.576 176.870 0.342 0.000 1.071 41 L CA 1.744 56.671 54.840 0.145 0.000 0.745 41 L CB -0.675 41.478 42.059 0.157 0.000 0.892 41 L HN 0.455 nan 8.230 nan 0.000 0.431 42 H N -1.592 117.685 119.070 0.345 0.000 2.319 42 H HA -0.268 4.288 4.556 0.000 0.000 0.297 42 H C 2.435 178.091 175.328 0.547 0.000 1.097 42 H CA 1.900 58.245 56.048 0.494 0.000 1.285 42 H CB 0.201 30.382 29.762 0.698 0.000 1.368 42 H HN 0.351 nan 8.280 nan 0.000 0.495 43 H N -0.131 119.186 119.070 0.412 0.000 2.344 43 H HA -0.040 4.516 4.556 0.000 0.000 0.307 43 H C 2.222 177.651 175.328 0.167 0.000 1.057 43 H CA 1.160 57.356 56.048 0.246 0.000 1.373 43 H CB 0.195 29.884 29.762 -0.121 0.000 1.421 43 H HN 0.419 nan 8.280 nan 0.000 0.532 44 Q N -0.145 119.747 119.800 0.155 0.000 2.172 44 Q HA -0.065 4.275 4.340 0.000 0.000 0.200 44 Q C 1.571 177.531 176.000 -0.068 0.000 0.964 44 Q CA 0.904 56.721 55.803 0.024 0.000 0.855 44 Q CB 0.435 29.207 28.738 0.057 0.000 0.918 44 Q HN 0.261 nan 8.270 nan 0.000 0.444 45 K N -1.099 119.265 120.400 -0.060 0.000 2.267 45 K HA 0.071 4.391 4.320 0.000 0.000 0.213 45 K C 1.954 178.371 176.600 -0.306 0.000 1.060 45 K CA 0.557 56.726 56.287 -0.198 0.000 0.935 45 K CB -0.484 31.862 32.500 -0.257 0.000 1.096 45 K HN 0.262 nan 8.250 nan 0.000 0.468 46 H N 0.307 119.273 119.070 -0.173 0.000 2.299 46 H HA -0.073 4.483 4.556 0.000 0.000 0.302 46 H C 2.178 177.160 175.328 -0.577 0.000 1.078 46 H CA 1.610 57.423 56.048 -0.391 0.000 1.323 46 H CB -0.128 29.419 29.762 -0.358 0.000 1.381 46 H HN 0.418 nan 8.280 nan 0.000 0.498 47 H N 0.378 119.332 119.070 -0.192 0.000 2.357 47 H HA -0.149 4.407 4.556 0.000 0.000 0.301 47 H C 2.515 177.721 175.328 -0.204 0.000 1.082 47 H CA 1.056 57.000 56.048 -0.173 0.000 1.342 47 H CB 0.481 30.329 29.762 0.144 0.000 1.389 47 H HN 0.162 nan 8.280 nan 0.000 0.511 48 Q N 0.625 120.329 119.800 -0.160 0.000 2.077 48 Q HA -0.107 4.233 4.340 0.000 0.000 0.206 48 Q C 2.512 178.389 176.000 -0.204 0.000 0.989 48 Q CA 1.994 57.668 55.803 -0.215 0.000 0.853 48 Q CB -0.914 27.704 28.738 -0.200 0.000 0.907 48 Q HN 0.561 nan 8.270 nan 0.000 0.418 49 G N -0.980 107.646 108.800 -0.290 0.000 2.469 49 G HA2 -0.284 3.676 3.960 0.000 0.000 0.219 49 G HA3 -0.284 3.676 3.960 0.000 0.000 0.219 49 G C 0.905 175.712 174.900 -0.154 0.000 1.150 49 G CA 1.219 46.154 45.100 -0.274 0.000 0.763 49 G HN 0.452 nan 8.290 nan 0.000 0.561 50 Y N 0.573 120.910 120.300 0.062 0.000 2.242 50 Y HA -0.015 4.535 4.550 0.000 0.000 0.291 50 Y C 2.983 178.865 175.900 -0.030 0.000 1.137 50 Y CA 0.149 58.324 58.100 0.125 0.000 1.181 50 Y CB -1.045 37.437 38.460 0.036 0.000 0.989 50 Y HN 0.048 nan 8.280 nan 0.000 0.527 51 V N 0.699 120.618 119.914 0.007 0.000 2.255 51 V HA -0.326 3.794 4.120 0.000 0.000 0.247 51 V C 2.006 178.027 176.094 -0.122 0.000 1.051 51 V CA 2.200 64.391 62.300 -0.182 0.000 1.018 51 V CB -0.759 30.905 31.823 -0.264 0.000 0.641 51 V HN 0.363 nan 8.190 nan 0.000 0.445 52 N N 1.064 119.689 118.700 -0.126 0.000 2.104 52 N HA -0.134 4.606 4.740 0.000 0.000 0.190 52 N C 1.852 177.260 175.510 -0.171 0.000 1.024 52 N CA 1.709 54.685 53.050 -0.124 0.000 0.853 52 N CB -0.944 37.469 38.487 -0.123 0.000 1.008 52 N HN 0.512 nan 8.380 nan 0.000 0.424 53 G N 0.129 108.732 108.800 -0.329 0.000 2.418 53 G HA2 -0.143 3.817 3.960 0.000 0.000 0.217 53 G HA3 -0.143 3.817 3.960 0.000 0.000 0.217 53 G C 1.610 176.337 174.900 -0.289 0.000 1.158 53 G CA 1.099 45.775 45.100 -0.708 0.000 0.771 53 G HN 0.463 nan 8.290 nan 0.000 0.545 54 A N 1.404 124.169 122.820 -0.092 0.000 1.877 54 A HA -0.088 4.232 4.320 0.000 0.000 0.216 54 A C 2.286 179.906 177.584 0.060 0.000 1.186 54 A CA 1.887 53.940 52.037 0.027 0.000 0.620 54 A CB -0.479 18.477 19.000 -0.073 0.000 0.822 54 A HN 0.336 nan 8.150 nan 0.000 0.443 55 N N 0.544 119.272 118.700 0.046 0.000 2.166 55 N HA -0.094 4.646 4.740 0.000 0.000 0.186 55 N C 1.821 177.352 175.510 0.035 0.000 1.019 55 N CA 1.490 54.580 53.050 0.066 0.000 0.856 55 N CB -0.593 37.916 38.487 0.036 0.000 0.993 55 N HN 0.484 nan 8.380 nan 0.000 0.426 56 A N 0.956 123.775 122.820 -0.003 0.000 1.902 56 A HA 0.026 4.347 4.320 0.000 0.000 0.217 56 A C 2.369 179.973 177.584 0.033 0.000 1.181 56 A CA 1.895 53.933 52.037 0.001 0.000 0.623 56 A CB -0.814 18.166 19.000 -0.033 0.000 0.818 56 A HN 0.310 nan 8.150 nan 0.000 0.443 57 A N -0.224 122.627 122.820 0.052 0.000 1.902 57 A HA -0.027 4.294 4.320 0.000 0.000 0.217 57 A C 2.161 179.796 177.584 0.084 0.000 1.181 57 A CA 1.465 53.550 52.037 0.080 0.000 0.623 57 A CB -0.629 18.439 19.000 0.114 0.000 0.818 57 A HN 0.470 nan 8.150 nan 0.000 0.443 58 L N -0.885 120.395 121.223 0.095 0.000 2.083 58 L HA -0.211 4.129 4.340 0.000 0.000 0.209 58 L C 2.644 179.565 176.870 0.084 0.000 1.083 58 L CA 1.722 56.624 54.840 0.104 0.000 0.752 58 L CB -0.489 41.646 42.059 0.127 0.000 0.899 58 L HN 0.437 nan 8.230 nan 0.000 0.433 59 E N 0.839 121.079 120.200 0.067 0.000 2.085 59 E HA -0.224 4.126 4.350 0.000 0.000 0.194 59 E C 2.087 178.728 176.600 0.069 0.000 0.994 59 E CA 1.563 57.997 56.400 0.056 0.000 0.801 59 E CB 0.032 29.755 29.700 0.038 0.000 0.743 59 E HN 0.291 nan 8.360 nan 0.000 0.453 60 K N -0.301 120.141 120.400 0.070 0.000 2.057 60 K HA -0.080 4.240 4.320 0.000 0.000 0.206 60 K C 2.256 178.930 176.600 0.123 0.000 1.050 60 K CA 1.325 57.658 56.287 0.078 0.000 0.935 60 K CB -0.187 32.344 32.500 0.052 0.000 0.715 60 K HN 0.168 nan 8.250 nan 0.000 0.439 61 L N 0.849 122.146 121.223 0.124 0.000 2.056 61 L HA -0.159 4.181 4.340 0.000 0.000 0.207 61 L C 2.609 179.605 176.870 0.210 0.000 1.078 61 L CA 1.229 56.181 54.840 0.187 0.000 0.749 61 L CB -0.320 41.825 42.059 0.144 0.000 0.901 61 L HN 0.257 nan 8.230 nan 0.000 0.433 62 E N 0.579 120.858 120.200 0.131 0.000 2.047 62 E HA -0.270 4.080 4.350 0.000 0.000 0.191 62 E C 2.228 178.875 176.600 0.078 0.000 0.987 62 E CA 1.164 57.617 56.400 0.088 0.000 0.799 62 E CB 0.117 29.853 29.700 0.060 0.000 0.752 62 E HN 0.270 nan 8.360 nan 0.000 0.449 63 K N -0.241 120.215 120.400 0.094 0.000 2.063 63 K HA -0.197 4.123 4.320 0.000 0.000 0.208 63 K C 2.029 178.698 176.600 0.115 0.000 1.048 63 K CA 1.496 57.834 56.287 0.086 0.000 0.928 63 K CB -0.294 32.258 32.500 0.087 0.000 0.713 63 K HN 0.124 nan 8.250 nan 0.000 0.442 64 F N 1.593 121.554 119.950 0.018 0.000 2.102 64 F HA -0.125 4.402 4.527 0.000 0.000 0.298 64 F C 1.925 177.735 175.800 0.016 0.000 1.105 64 F CA 1.457 59.468 58.000 0.018 0.000 1.239 64 F CB -0.154 38.858 39.000 0.021 0.000 0.991 64 F HN -0.091 nan 8.300 nan 0.000 0.474 65 R N 0.345 120.750 120.500 -0.157 0.000 2.159 65 R HA -0.128 4.212 4.340 0.000 0.000 0.237 65 R C 1.787 177.966 176.300 -0.202 0.000 1.131 65 R CA 1.529 57.482 56.100 -0.244 0.000 0.982 65 R CB -0.319 29.954 30.300 -0.046 0.000 0.868 65 R HN 0.307 nan 8.270 nan 0.000 0.453 66 K N -0.379 119.947 120.400 -0.123 0.000 2.444 66 K HA 0.086 4.407 4.320 0.000 0.000 0.193 66 K C 0.684 177.223 176.600 -0.101 0.000 1.024 66 K CA 0.462 56.697 56.287 -0.086 0.000 1.077 66 K CB 0.637 33.116 32.500 -0.036 0.000 0.833 66 K HN 0.304 nan 8.250 nan 0.000 0.517 67 G N 2.092 110.791 108.800 -0.169 0.000 2.249 67 G HA2 -0.322 3.639 3.960 0.000 0.000 0.273 67 G HA3 -0.322 3.639 3.960 0.000 0.000 0.273 67 G C 0.440 175.311 174.900 -0.048 0.000 1.036 67 G CA 0.809 45.828 45.100 -0.136 0.000 0.824 67 G HN 0.503 nan 8.290 nan 0.000 0.504 68 E N -0.838 119.351 120.200 -0.018 0.000 2.162 68 E HA 0.522 4.872 4.350 0.000 0.000 0.193 68 E C 1.461 178.086 176.600 0.042 0.000 0.953 68 E CA 0.926 57.333 56.400 0.012 0.000 0.849 68 E CB 0.207 29.916 29.700 0.015 0.000 0.810 68 E HN 0.898 nan 8.360 nan 0.000 0.470 69 A N 0.187 123.056 122.820 0.081 0.000 2.532 69 A HA 0.498 4.818 4.320 0.000 0.000 0.290 69 A C -0.903 176.795 177.584 0.189 0.000 1.143 69 A CA -0.817 51.285 52.037 0.107 0.000 0.728 69 A CB 1.538 20.595 19.000 0.094 0.000 1.317 69 A HN 0.003 nan 8.150 nan 0.000 0.414 70 Q N -0.414 119.475 119.800 0.148 0.000 2.237 70 Q HA 0.638 4.978 4.340 0.000 0.000 0.219 70 Q C -0.996 175.053 176.000 0.081 0.000 0.999 70 Q CA -0.135 55.763 55.803 0.159 0.000 0.959 70 Q CB 1.795 30.583 28.738 0.084 0.000 1.173 70 Q HN 0.670 nan 8.270 nan 0.000 0.527 71 I N 0.106 120.639 120.570 -0.061 0.000 2.775 71 I HA 0.112 4.282 4.170 0.000 0.000 0.295 71 I C -1.421 174.583 176.117 -0.190 0.000 1.287 71 I CA -0.511 60.669 61.300 -0.201 0.000 1.029 71 I CB 2.337 40.034 38.000 -0.505 0.000 1.282 71 I HN 0.419 nan 8.210 nan 0.000 0.426 72 D N 6.781 127.105 120.400 -0.127 0.000 2.441 72 D HA 0.118 4.758 4.640 0.000 0.000 0.221 72 D C 0.778 177.003 176.300 -0.125 0.000 1.156 72 D CA -0.067 53.872 54.000 -0.101 0.000 0.896 72 D CB 1.004 41.772 40.800 -0.054 0.000 1.028 72 D HN 0.543 nan 8.370 nan 0.000 0.509 73 I N 4.386 124.854 120.570 -0.171 0.000 2.286 73 I HA -0.153 4.017 4.170 0.000 0.000 0.248 73 I C 2.318 178.387 176.117 -0.081 0.000 1.115 73 I CA 1.172 62.368 61.300 -0.173 0.000 1.392 73 I CB -0.073 37.804 38.000 -0.206 0.000 1.065 73 I HN 0.356 nan 8.210 nan 0.000 0.418 74 R N 0.450 120.917 120.500 -0.056 0.000 2.083 74 R HA -0.188 4.152 4.340 0.000 0.000 0.237 74 R C 2.285 178.577 176.300 -0.014 0.000 1.137 74 R CA 1.679 57.763 56.100 -0.026 0.000 0.951 74 R CB -0.499 29.788 30.300 -0.020 0.000 0.851 74 R HN 0.449 nan 8.270 nan 0.000 0.434 75 A N 0.231 123.039 122.820 -0.020 0.000 1.865 75 A HA -0.130 4.190 4.320 0.000 0.000 0.217 75 A C 2.291 179.883 177.584 0.014 0.000 1.191 75 A CA 1.843 53.878 52.037 -0.005 0.000 0.623 75 A CB -0.708 18.286 19.000 -0.010 0.000 0.826 75 A HN 0.246 nan 8.150 nan 0.000 0.444 76 V N 0.206 120.120 119.914 0.000 0.000 2.427 76 V HA -0.226 3.894 4.120 0.000 0.000 0.248 76 V C 2.527 178.650 176.094 0.048 0.000 1.051 76 V CA 1.818 64.133 62.300 0.025 0.000 1.048 76 V CB -0.773 31.048 31.823 -0.003 0.000 0.666 76 V HN 0.547 nan 8.190 nan 0.000 0.456 77 L N -0.694 120.546 121.223 0.028 0.000 2.093 77 L HA -0.127 4.213 4.340 0.000 0.000 0.208 77 L C 2.762 179.671 176.870 0.065 0.000 1.085 77 L CA 1.390 56.258 54.840 0.046 0.000 0.755 77 L CB -0.623 41.452 42.059 0.028 0.000 0.904 77 L HN 0.233 nan 8.230 nan 0.000 0.435 78 R N 0.191 120.725 120.500 0.056 0.000 2.083 78 R HA -0.174 4.167 4.340 0.000 0.000 0.237 78 R C 1.952 178.322 176.300 0.117 0.000 1.137 78 R CA 1.759 57.900 56.100 0.069 0.000 0.951 78 R CB -0.351 29.971 30.300 0.036 0.000 0.851 78 R HN 0.340 nan 8.270 nan 0.000 0.434 79 D N 0.604 121.081 120.400 0.129 0.000 2.097 79 D HA -0.157 4.483 4.640 0.000 0.000 0.195 79 D C 1.835 178.318 176.300 0.306 0.000 0.989 79 D CA 0.865 55.001 54.000 0.228 0.000 0.827 79 D CB -0.272 40.660 40.800 0.220 0.000 0.966 79 D HN 0.049 nan 8.370 nan 0.000 0.456 80 L N 0.575 121.919 121.223 0.201 0.000 2.017 80 L HA -0.153 4.187 4.340 0.000 0.000 0.208 80 L C 2.311 179.263 176.870 0.137 0.000 1.073 80 L CA 1.736 56.676 54.840 0.168 0.000 0.745 80 L CB -0.926 41.200 42.059 0.112 0.000 0.894 80 L HN -0.073 nan 8.230 nan 0.000 0.432 81 S N -1.174 114.597 115.700 0.119 0.000 2.365 81 S HA -0.296 4.175 4.470 0.000 0.000 0.225 81 S C 2.055 176.719 174.600 0.107 0.000 1.039 81 S CA 1.797 60.052 58.200 0.092 0.000 1.033 81 S CB -0.771 62.487 63.200 0.097 0.000 0.887 81 S HN 0.551 nan 8.310 nan 0.000 0.447 82 F N 1.442 121.397 119.950 0.008 0.000 2.069 82 F HA -0.112 4.415 4.527 0.000 0.000 0.298 82 F C 2.142 177.903 175.800 -0.066 0.000 1.113 82 F CA 2.469 60.451 58.000 -0.030 0.000 1.214 82 F CB -0.795 38.131 39.000 -0.124 0.000 0.978 82 F HN 0.383 nan 8.300 nan 0.000 0.474 83 H N -1.075 118.046 119.070 0.084 0.000 2.403 83 H HA -0.055 4.501 4.556 0.000 0.000 0.298 83 H C 1.917 177.158 175.328 -0.145 0.000 1.059 83 H CA 1.244 57.277 56.048 -0.026 0.000 1.363 83 H CB -0.194 29.685 29.762 0.195 0.000 1.410 83 H HN 0.314 nan 8.280 nan 0.000 0.528 84 L N 0.865 122.072 121.223 -0.027 0.000 2.046 84 L HA -0.145 4.195 4.340 0.000 0.000 0.208 84 L C 1.400 178.141 176.870 -0.214 0.000 1.077 84 L CA 1.770 56.511 54.840 -0.166 0.000 0.747 84 L CB -0.510 41.450 42.059 -0.165 0.000 0.896 84 L HN 0.167 nan 8.230 nan 0.000 0.432 85 N N -0.626 117.933 118.700 -0.236 0.000 2.142 85 N HA -0.120 4.620 4.740 0.000 0.000 0.186 85 N C 1.817 177.022 175.510 -0.507 0.000 1.023 85 N CA 1.169 54.032 53.050 -0.311 0.000 0.852 85 N CB -0.520 37.863 38.487 -0.174 0.000 0.998 85 N HN 0.512 nan 8.380 nan 0.000 0.424 86 G N 0.185 108.512 108.800 -0.788 0.000 2.513 86 G HA2 -0.368 3.592 3.960 0.000 0.000 0.219 86 G HA3 -0.368 3.592 3.960 0.000 0.000 0.219 86 G C 1.389 175.962 174.900 -0.546 0.000 1.160 86 G CA 1.538 45.789 45.100 -1.415 0.000 0.767 86 G HN 0.424 nan 8.290 nan 0.000 0.571 87 H N 0.676 119.561 119.070 -0.310 0.000 2.357 87 H HA 0.127 4.683 4.556 0.000 0.000 0.301 87 H C 2.483 177.786 175.328 -0.043 0.000 1.082 87 H CA 1.363 57.412 56.048 0.002 0.000 1.342 87 H CB -0.234 29.541 29.762 0.022 0.000 1.389 87 H HN 0.367 nan 8.280 nan 0.000 0.511 88 I N -0.181 120.182 120.570 -0.345 0.000 2.163 88 I HA -0.237 3.934 4.170 0.000 0.000 0.240 88 I C 2.316 178.201 176.117 -0.387 0.000 1.081 88 I CA 1.021 62.096 61.300 -0.375 0.000 1.353 88 I CB -0.258 37.554 38.000 -0.313 0.000 1.054 88 I HN 0.222 nan 8.210 nan 0.000 0.407 89 L N -0.236 120.664 121.223 -0.539 0.000 2.083 89 L HA -0.241 4.099 4.340 0.000 0.000 0.209 89 L C 2.621 179.080 176.870 -0.684 0.000 1.083 89 L CA 1.529 55.874 54.840 -0.825 0.000 0.752 89 L CB -0.868 40.246 42.059 -1.575 0.000 0.899 89 L HN 0.308 nan 8.230 nan 0.000 0.433 90 H N -1.283 117.434 119.070 -0.588 0.000 2.389 90 H HA -0.078 4.478 4.556 0.000 0.000 0.299 90 H C 2.543 177.535 175.328 -0.561 0.000 1.081 90 H CA 1.395 57.042 56.048 -0.669 0.000 1.345 90 H CB -0.036 29.106 29.762 -1.033 0.000 1.393 90 H HN 0.152 nan 8.280 nan 0.000 0.520 91 S N -0.204 115.423 115.700 -0.121 0.000 2.399 91 S HA -0.100 4.370 4.470 0.000 0.000 0.231 91 S C 2.067 176.685 174.600 0.030 0.000 1.022 91 S CA 1.085 59.349 58.200 0.107 0.000 0.983 91 S CB -0.119 63.070 63.200 -0.018 0.000 0.803 91 S HN 0.303 nan 8.310 nan 0.000 0.480 92 I N -0.112 120.409 120.570 -0.080 0.000 2.400 92 I HA -0.053 4.117 4.170 0.000 0.000 0.248 92 I C 2.002 178.138 176.117 0.030 0.000 1.109 92 I CA 0.642 61.927 61.300 -0.025 0.000 1.425 92 I CB -0.262 37.700 38.000 -0.062 0.000 1.094 92 I HN 0.191 nan 8.210 nan 0.000 0.425 93 F N 1.285 121.087 119.950 -0.247 0.000 2.120 93 F HA -0.251 4.276 4.527 0.000 0.000 0.300 93 F C 1.954 177.728 175.800 -0.044 0.000 1.095 93 F CA 1.488 59.364 58.000 -0.207 0.000 1.249 93 F CB -0.571 38.163 39.000 -0.444 0.000 0.995 93 F HN 0.052 nan 8.300 nan 0.000 0.480 94 W N 1.369 122.726 121.300 0.095 0.000 2.380 94 W HA -0.099 4.561 4.660 0.000 0.000 0.317 94 W C -0.197 176.354 176.519 0.053 0.000 1.196 94 W CA 0.822 58.173 57.345 0.009 0.000 1.307 94 W CB -2.302 27.166 29.460 0.013 0.000 1.157 94 W HN -0.021 nan 8.180 nan 0.000 0.483 95 P HA -0.135 nan 4.420 nan 0.000 0.226 95 P C 0.497 177.858 177.300 0.101 0.000 1.153 95 P CA 1.452 64.657 63.100 0.175 0.000 0.777 95 P CB -0.325 31.450 31.700 0.124 0.000 0.794 96 N N -0.938 117.800 118.700 0.064 0.000 2.364 96 N HA -0.024 4.716 4.740 0.000 0.000 0.183 96 N C 0.805 176.252 175.510 -0.105 0.000 1.022 96 N CA 0.512 53.560 53.050 -0.003 0.000 0.883 96 N CB -0.130 38.406 38.487 0.080 0.000 0.965 96 N HN 0.236 nan 8.380 nan 0.000 0.438 97 M N -0.147 119.422 119.600 -0.052 0.000 2.644 97 M HA 0.581 5.061 4.480 0.000 0.000 0.316 97 M C -0.887 175.359 176.300 -0.090 0.000 1.200 97 M CA -0.644 54.571 55.300 -0.143 0.000 0.944 97 M CB 2.440 34.965 32.600 -0.124 0.000 1.691 97 M HN -0.179 nan 8.290 nan 0.000 0.471 98 A N 1.614 124.289 122.820 -0.242 0.000 2.587 98 A HA 0.870 5.190 4.320 0.000 0.000 0.293 98 A C -2.922 174.473 177.584 -0.316 0.000 1.087 98 A CA -1.621 50.266 52.037 -0.250 0.000 0.692 98 A CB 1.234 20.159 19.000 -0.125 0.000 1.291 98 A HN 0.436 nan 8.150 nan 0.000 0.407 99 P HA 0.229 nan 4.420 nan 0.000 0.265 99 P C -2.492 174.741 177.300 -0.112 0.000 1.187 99 P CA -0.343 62.638 63.100 -0.198 0.000 0.766 99 P CB -0.322 31.298 31.700 -0.134 0.000 0.820 100 P HA -0.049 nan 4.420 nan 0.000 0.261 100 P C 1.082 178.377 177.300 -0.009 0.000 1.173 100 P CA 1.817 64.907 63.100 -0.017 0.000 0.760 100 P CB -0.008 31.762 31.700 0.116 0.000 0.783 101 G N 3.550 112.339 108.800 -0.019 0.000 4.244 101 G HA2 -0.256 3.704 3.960 0.000 0.000 0.222 101 G HA3 -0.256 3.704 3.960 0.000 0.000 0.222 101 G C 1.206 176.095 174.900 -0.020 0.000 1.665 101 G CA -0.008 45.087 45.100 -0.009 0.000 1.315 101 G HN 0.417 nan 8.290 nan 0.000 0.637 102 K N 1.841 122.224 120.400 -0.028 0.000 2.057 102 K HA 0.082 4.402 4.320 0.000 0.000 0.207 102 K C 1.561 178.133 176.600 -0.047 0.000 1.049 102 K CA 1.380 57.650 56.287 -0.030 0.000 0.931 102 K CB -0.830 31.651 32.500 -0.031 0.000 0.714 102 K HN 0.813 nan 8.250 nan 0.000 0.440 103 G N -0.544 108.202 108.800 -0.089 0.000 2.400 103 G HA2 0.488 4.448 3.960 0.000 0.000 0.333 103 G HA3 0.488 4.448 3.960 0.000 0.000 0.333 103 G C -0.429 174.387 174.900 -0.140 0.000 1.143 103 G CA -0.039 44.974 45.100 -0.146 0.000 0.914 103 G HN 0.325 nan 8.290 nan 0.000 0.480 104 G N -0.747 107.966 108.800 -0.145 0.000 3.292 104 G HA2 0.527 4.487 3.960 0.000 0.000 0.636 104 G HA3 0.527 4.487 3.960 0.000 0.000 0.636 104 G C 0.271 175.195 174.900 0.041 0.000 1.069 104 G CA 0.147 45.194 45.100 -0.089 0.000 0.890 104 G HN 2.245 nan 8.290 nan 0.000 0.427 105 G N 0.992 109.899 108.800 0.177 0.000 2.393 105 G HA2 0.649 4.609 3.960 0.000 0.000 0.264 105 G HA3 0.649 4.609 3.960 0.000 0.000 0.264 105 G C -0.847 174.070 174.900 0.028 0.000 1.221 105 G CA -0.363 44.796 45.100 0.098 0.000 0.912 105 G HN 0.675 nan 8.290 nan 0.000 0.483 106 K N 1.463 121.701 120.400 -0.271 0.000 2.123 106 K HA 0.553 4.873 4.320 0.000 0.000 0.259 106 K C -2.149 173.825 176.600 -1.044 0.000 0.960 106 K CA -1.473 54.330 56.287 -0.807 0.000 0.872 106 K CB 1.861 33.993 32.500 -0.612 0.000 1.079 106 K HN 0.316 nan 8.250 nan 0.000 0.440 107 P HA 0.119 nan 4.420 nan 0.000 0.272 107 P C -0.495 176.413 177.300 -0.653 0.000 1.240 107 P CA -0.375 61.893 63.100 -1.386 0.000 0.791 107 P CB 0.837 31.565 31.700 -1.620 0.000 0.978 108 G N -1.780 106.792 108.800 -0.379 0.000 2.642 108 G HA2 0.605 4.565 3.960 0.000 0.000 0.293 108 G HA3 0.605 4.565 3.960 0.000 0.000 0.293 108 G C -0.120 174.693 174.900 -0.145 0.000 1.341 108 G CA -0.160 44.807 45.100 -0.222 0.000 0.916 108 G HN 0.791 nan 8.290 nan 0.000 0.474 109 G N 0.378 109.114 108.800 -0.107 0.000 2.527 109 G HA2 -0.270 3.690 3.960 0.000 0.000 0.268 109 G HA3 -0.270 3.690 3.960 0.000 0.000 0.268 109 G C 1.219 176.080 174.900 -0.064 0.000 1.175 109 G CA 0.623 45.682 45.100 -0.069 0.000 0.962 109 G HN 0.771 nan 8.290 nan 0.000 0.560 110 K N -0.537 119.841 120.400 -0.038 0.000 2.097 110 K HA 0.020 4.341 4.320 0.000 0.000 0.205 110 K C 2.644 179.236 176.600 -0.012 0.000 1.050 110 K CA 1.623 57.899 56.287 -0.019 0.000 0.938 110 K CB -0.367 32.130 32.500 -0.005 0.000 0.718 110 K HN 0.433 nan 8.250 nan 0.000 0.442 111 I N 1.263 121.819 120.570 -0.022 0.000 2.286 111 I HA -0.213 3.957 4.170 0.000 0.000 0.248 111 I C 2.004 178.045 176.117 -0.126 0.000 1.115 111 I CA 1.279 62.564 61.300 -0.025 0.000 1.392 111 I CB -0.383 37.636 38.000 0.031 0.000 1.065 111 I HN 0.081 nan 8.210 nan 0.000 0.418 112 A N -0.064 122.636 122.820 -0.201 0.000 1.877 112 A HA -0.215 4.105 4.320 0.000 0.000 0.216 112 A C 2.024 179.535 177.584 -0.121 0.000 1.186 112 A CA 2.119 54.009 52.037 -0.244 0.000 0.620 112 A CB -0.885 17.951 19.000 -0.273 0.000 0.822 112 A HN 0.486 nan 8.150 nan 0.000 0.443 113 D N 0.037 120.389 120.400 -0.079 0.000 2.117 113 D HA -0.075 4.565 4.640 0.000 0.000 0.198 113 D C 2.003 178.287 176.300 -0.027 0.000 0.982 113 D CA 0.914 54.882 54.000 -0.052 0.000 0.828 113 D CB -0.302 40.469 40.800 -0.048 0.000 0.967 113 D HN 0.426 nan 8.370 nan 0.000 0.464 114 L N 0.497 121.737 121.223 0.029 0.000 2.109 114 L HA -0.050 4.290 4.340 0.000 0.000 0.207 114 L C 2.557 179.565 176.870 0.229 0.000 1.086 114 L CA 0.522 55.438 54.840 0.125 0.000 0.760 114 L CB -0.279 41.948 42.059 0.280 0.000 0.910 114 L HN 0.003 nan 8.230 nan 0.000 0.437 115 I N 0.402 121.079 120.570 0.179 0.000 2.208 115 I HA -0.335 3.835 4.170 0.000 0.000 0.245 115 I C 2.205 178.494 176.117 0.287 0.000 1.097 115 I CA 1.308 62.763 61.300 0.258 0.000 1.363 115 I CB -0.347 37.594 38.000 -0.098 0.000 1.051 115 I HN 0.378 nan 8.210 nan 0.000 0.413 116 N N 0.856 119.620 118.700 0.107 0.000 2.120 116 N HA -0.214 4.526 4.740 0.000 0.000 0.188 116 N C 1.718 177.230 175.510 0.003 0.000 1.024 116 N CA 1.183 54.272 53.050 0.066 0.000 0.852 116 N CB -0.336 38.152 38.487 0.002 0.000 1.003 116 N HN 0.356 nan 8.380 nan 0.000 0.424 117 K N -0.148 120.183 120.400 -0.114 0.000 2.026 117 K HA -0.071 4.249 4.320 0.000 0.000 0.208 117 K C 1.350 177.702 176.600 -0.414 0.000 1.048 117 K CA 1.312 57.391 56.287 -0.347 0.000 0.929 117 K CB -0.139 31.991 32.500 -0.617 0.000 0.713 117 K HN 0.033 nan 8.250 nan 0.000 0.439 118 F N -0.965 118.938 119.950 -0.079 0.000 2.473 118 F HA 0.127 4.654 4.527 0.000 0.000 0.294 118 F C 1.335 176.880 175.800 -0.425 0.000 1.103 118 F CA 0.478 58.291 58.000 -0.312 0.000 1.442 118 F CB 0.127 38.829 39.000 -0.496 0.000 1.097 118 F HN -0.040 nan 8.300 nan 0.000 0.547 119 F N -1.305 118.784 119.950 0.232 0.000 2.704 119 F HA 0.434 4.961 4.527 0.000 0.000 0.304 119 F C 1.951 177.823 175.800 0.120 0.000 1.094 119 F CA 0.488 58.610 58.000 0.203 0.000 1.275 119 F CB 0.245 39.420 39.000 0.292 0.000 1.073 119 F HN 0.045 nan 8.300 nan 0.000 0.586 120 G N 0.488 109.409 108.800 0.202 0.000 2.527 120 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 120 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 120 G C 0.326 175.292 174.900 0.109 0.000 1.177 120 G CA 0.187 45.356 45.100 0.115 0.000 0.695 120 G HN 0.711 nan 8.290 nan 0.000 0.517 121 S N -1.336 114.459 115.700 0.157 0.000 2.615 121 S HA 0.634 5.104 4.470 0.000 0.000 0.269 121 S C 0.251 174.960 174.600 0.182 0.000 1.161 121 S CA 0.337 58.615 58.200 0.130 0.000 0.817 121 S CB 1.217 64.465 63.200 0.079 0.000 1.131 121 S HN 1.268 nan 8.310 nan 0.000 0.467 122 F N 1.714 121.661 119.950 -0.005 0.000 2.216 122 F HA 0.091 4.618 4.527 0.000 0.000 0.300 122 F C 1.922 177.725 175.800 0.005 0.000 1.085 122 F CA 1.874 59.858 58.000 -0.025 0.000 1.326 122 F CB -0.539 38.371 39.000 -0.150 0.000 1.027 122 F HN 0.764 nan 8.300 nan 0.000 0.497 123 E N 0.344 120.461 120.200 -0.138 0.000 2.051 123 E HA -0.190 4.160 4.350 0.000 0.000 0.192 123 E C 2.189 178.657 176.600 -0.220 0.000 0.991 123 E CA 1.243 57.497 56.400 -0.242 0.000 0.799 123 E CB -0.245 29.399 29.700 -0.093 0.000 0.748 123 E HN 0.099 nan 8.360 nan 0.000 0.449 124 K N -0.069 120.290 120.400 -0.068 0.000 2.097 124 K HA -0.095 4.225 4.320 0.000 0.000 0.205 124 K C 2.050 178.629 176.600 -0.035 0.000 1.050 124 K CA 0.780 57.064 56.287 -0.004 0.000 0.938 124 K CB -0.451 32.116 32.500 0.111 0.000 0.718 124 K HN 0.191 nan 8.250 nan 0.000 0.442 125 F N 2.116 121.934 119.950 -0.221 0.000 2.134 125 F HA -0.193 4.334 4.527 0.000 0.000 0.299 125 F C 2.275 177.851 175.800 -0.374 0.000 1.097 125 F CA 1.702 59.427 58.000 -0.459 0.000 1.264 125 F CB -0.114 38.559 39.000 -0.545 0.000 1.001 125 F HN -0.093 nan 8.300 nan 0.000 0.479 126 K N 0.293 120.257 120.400 -0.727 0.000 2.097 126 K HA -0.224 4.096 4.320 0.000 0.000 0.206 126 K C 2.278 178.600 176.600 -0.464 0.000 1.049 126 K CA 1.632 57.356 56.287 -0.939 0.000 0.933 126 K CB -0.334 31.366 32.500 -1.333 0.000 0.717 126 K HN 0.433 nan 8.250 nan 0.000 0.442 127 E N 0.629 120.627 120.200 -0.336 0.000 2.047 127 E HA -0.222 4.128 4.350 0.000 0.000 0.191 127 E C 1.920 178.453 176.600 -0.111 0.000 0.987 127 E CA 1.143 57.444 56.400 -0.166 0.000 0.799 127 E CB 0.075 29.703 29.700 -0.120 0.000 0.752 127 E HN 0.328 nan 8.360 nan 0.000 0.449 128 E N -0.375 119.745 120.200 -0.133 0.000 2.051 128 E HA -0.197 4.153 4.350 0.000 0.000 0.192 128 E C 1.989 178.529 176.600 -0.100 0.000 0.991 128 E CA 0.909 57.263 56.400 -0.076 0.000 0.799 128 E CB -0.187 29.520 29.700 0.010 0.000 0.748 128 E HN 0.208 nan 8.360 nan 0.000 0.449 129 F N 0.963 120.692 119.950 -0.369 0.000 2.134 129 F HA -0.193 4.334 4.527 0.000 0.000 0.299 129 F C 2.521 178.285 175.800 -0.060 0.000 1.097 129 F CA 1.610 59.457 58.000 -0.255 0.000 1.264 129 F CB -0.075 38.686 39.000 -0.399 0.000 1.001 129 F HN -0.030 nan 8.300 nan 0.000 0.479 130 S N -0.234 115.594 115.700 0.212 0.000 2.368 130 S HA -0.194 4.276 4.470 0.000 0.000 0.224 130 S C 1.906 176.489 174.600 -0.028 0.000 1.029 130 S CA 0.963 59.257 58.200 0.157 0.000 0.988 130 S CB -0.367 62.980 63.200 0.245 0.000 0.838 130 S HN 0.431 nan 8.310 nan 0.000 0.462 131 Q N 0.972 120.742 119.800 -0.049 0.000 2.096 131 Q HA -0.083 4.257 4.340 0.000 0.000 0.204 131 Q C 2.552 178.482 176.000 -0.118 0.000 0.982 131 Q CA 1.511 57.272 55.803 -0.071 0.000 0.850 131 Q CB -0.544 28.162 28.738 -0.054 0.000 0.901 131 Q HN 0.585 nan 8.270 nan 0.000 0.422 132 A N 1.021 123.738 122.820 -0.171 0.000 1.877 132 A HA -0.130 4.190 4.320 0.000 0.000 0.216 132 A C 2.327 179.747 177.584 -0.274 0.000 1.186 132 A CA 2.037 53.935 52.037 -0.231 0.000 0.620 132 A CB -0.748 18.060 19.000 -0.320 0.000 0.822 132 A HN 0.395 nan 8.150 nan 0.000 0.443 133 A N -0.258 122.351 122.820 -0.352 0.000 1.898 133 A HA -0.140 4.180 4.320 0.000 0.000 0.216 133 A C 2.087 179.530 177.584 -0.235 0.000 1.181 133 A CA 1.760 53.592 52.037 -0.343 0.000 0.620 133 A CB -0.420 18.332 19.000 -0.413 0.000 0.819 133 A HN 0.548 nan 8.150 nan 0.000 0.442 134 K N -0.246 120.043 120.400 -0.184 0.000 2.288 134 K HA -0.003 4.317 4.320 0.000 0.000 0.201 134 K C 0.408 176.935 176.600 -0.122 0.000 1.048 134 K CA 0.941 57.142 56.287 -0.144 0.000 0.956 134 K CB -0.028 32.408 32.500 -0.106 0.000 0.746 134 K HN 0.351 nan 8.250 nan 0.000 0.461 135 N N 0.914 119.540 118.700 -0.123 0.000 2.273 135 N HA 0.051 4.791 4.740 0.000 0.000 0.231 135 N C -0.745 174.698 175.510 -0.112 0.000 1.134 135 N CA 0.052 53.040 53.050 -0.103 0.000 0.856 135 N CB 0.896 39.332 38.487 -0.085 0.000 1.068 135 N HN -0.128 nan 8.380 nan 0.000 0.510 136 V N 1.585 121.418 119.914 -0.136 0.000 2.529 136 V HA -0.019 4.101 4.120 0.000 0.000 0.292 136 V C 0.860 176.875 176.094 -0.133 0.000 1.028 136 V CA -0.104 62.111 62.300 -0.142 0.000 1.074 136 V CB 0.812 32.533 31.823 -0.170 0.000 0.958 136 V HN 0.200 nan 8.190 nan 0.000 0.481 137 E N 4.452 124.577 120.200 -0.125 0.000 2.105 137 E HA 0.491 4.841 4.350 0.000 0.000 0.285 137 E C 0.748 177.257 176.600 -0.153 0.000 1.055 137 E CA 0.667 56.997 56.400 -0.118 0.000 0.843 137 E CB 0.435 30.077 29.700 -0.096 0.000 1.067 137 E HN 0.957 nan 8.360 nan 0.000 0.398 138 G N 2.446 111.149 108.800 -0.162 0.000 2.498 138 G HA2 -0.269 3.691 3.960 0.000 0.000 0.245 138 G HA3 -0.269 3.691 3.960 0.000 0.000 0.245 138 G C -0.182 174.526 174.900 -0.319 0.000 1.204 138 G CA -0.261 44.704 45.100 -0.224 0.000 0.933 138 G HN 1.083 nan 8.290 nan 0.000 0.574 139 V N -1.107 118.495 119.914 -0.519 0.000 2.713 139 V HA 1.014 5.134 4.120 0.000 0.000 0.307 139 V C 0.926 176.563 176.094 -0.762 0.000 1.052 139 V CA 0.846 62.638 62.300 -0.847 0.000 0.967 139 V CB 0.856 31.693 31.823 -1.644 0.000 1.019 139 V HN 2.850 nan 8.190 nan 0.000 0.459 140 G N 1.739 110.162 108.800 -0.628 0.000 2.399 140 G HA2 0.398 4.358 3.960 0.000 0.000 0.256 140 G HA3 0.398 4.358 3.960 0.000 0.000 0.256 140 G C -2.349 172.467 174.900 -0.139 0.000 1.236 140 G CA -0.474 44.547 45.100 -0.132 0.000 0.914 140 G HN 0.885 nan 8.290 nan 0.000 0.482 141 W N -0.184 121.054 121.300 -0.103 0.000 3.083 141 W HA 0.782 5.442 4.660 0.000 0.000 0.333 141 W C 0.017 176.388 176.519 -0.247 0.000 1.217 141 W CA -0.266 56.981 57.345 -0.164 0.000 1.170 141 W CB 2.220 31.599 29.460 -0.134 0.000 1.437 141 W HN 0.955 nan 8.180 nan 0.000 0.557 142 A N 3.074 125.829 122.820 -0.108 0.000 2.304 142 A HA 0.907 5.227 4.320 0.000 0.000 0.323 142 A C -0.837 176.669 177.584 -0.129 0.000 1.195 142 A CA -0.725 51.099 52.037 -0.354 0.000 0.826 142 A CB 0.363 18.827 19.000 -0.894 0.000 1.184 142 A HN 0.704 nan 8.150 nan 0.000 0.496 143 I N 0.021 120.586 120.570 -0.009 0.000 2.730 143 I HA 0.761 4.931 4.170 0.000 0.000 0.298 143 I C -1.318 175.071 176.117 0.453 0.000 1.089 143 I CA -1.182 60.284 61.300 0.277 0.000 1.041 143 I CB 1.984 40.079 38.000 0.158 0.000 1.235 143 I HN 0.487 nan 8.210 nan 0.000 0.423 144 L N 6.810 128.383 121.223 0.583 0.000 2.287 144 L HA 0.708 5.048 4.340 0.000 0.000 0.287 144 L C -0.394 176.680 176.870 0.341 0.000 1.022 144 L CA -0.344 54.809 54.840 0.522 0.000 0.814 144 L CB 1.481 43.893 42.059 0.588 0.000 1.217 144 L HN 0.635 nan 8.230 nan 0.000 0.420 145 V N 2.700 122.783 119.914 0.280 0.000 2.919 145 V HA 0.535 4.656 4.120 0.000 0.000 0.316 145 V C -1.057 175.168 176.094 0.219 0.000 1.077 145 V CA -0.884 61.545 62.300 0.215 0.000 0.977 145 V CB 1.537 33.448 31.823 0.147 0.000 1.039 145 V HN 0.710 nan 8.190 nan 0.000 0.441 146 Y N 1.878 122.225 120.300 0.079 0.000 2.367 146 Y HA 0.498 5.048 4.550 0.000 0.000 0.342 146 Y C 0.390 176.300 175.900 0.016 0.000 0.979 146 Y CA -0.284 57.838 58.100 0.038 0.000 1.161 146 Y CB 1.065 39.553 38.460 0.047 0.000 1.155 146 Y HN 0.892 nan 8.280 nan 0.000 0.503 147 E N 9.115 129.060 120.200 -0.424 0.000 2.044 147 E HA 0.182 4.532 4.350 0.000 0.000 0.282 147 E C -2.119 174.223 176.600 -0.429 0.000 1.031 147 E CA -2.288 53.929 56.400 -0.305 0.000 0.824 147 E CB 1.370 30.918 29.700 -0.253 0.000 1.076 147 E HN 0.484 nan 8.360 nan 0.000 0.395 148 P HA -0.100 nan 4.420 nan 0.000 0.229 148 P C 1.396 178.666 177.300 -0.050 0.000 1.160 148 P CA 0.185 63.257 63.100 -0.047 0.000 0.777 148 P CB 0.447 32.207 31.700 0.100 0.000 0.814 149 L N 0.653 121.835 121.223 -0.069 0.000 2.005 149 L HA -0.035 4.305 4.340 0.000 0.000 0.207 149 L C 1.741 178.582 176.870 -0.048 0.000 1.072 149 L CA 2.101 56.916 54.840 -0.041 0.000 0.744 149 L CB -0.989 41.049 42.059 -0.035 0.000 0.895 149 L HN -0.192 nan 8.230 nan 0.000 0.433 150 E N -0.046 120.101 120.200 -0.089 0.000 2.548 150 E HA 0.099 4.449 4.350 0.000 0.000 0.206 150 E C -0.458 176.076 176.600 -0.109 0.000 1.005 150 E CA 0.028 56.385 56.400 -0.073 0.000 0.951 150 E CB 0.216 29.877 29.700 -0.064 0.000 1.035 150 E HN 0.477 nan 8.360 nan 0.000 0.470 151 E N 1.281 121.356 120.200 -0.208 0.000 2.246 151 E HA -0.232 4.119 4.350 0.000 0.000 0.211 151 E C -0.064 176.321 176.600 -0.358 0.000 1.278 151 E CA 0.422 56.651 56.400 -0.286 0.000 0.694 151 E CB -1.594 28.140 29.700 0.056 0.000 1.166 151 E HN 0.429 nan 8.360 nan 0.000 0.370 152 Q N -0.517 118.877 119.800 -0.675 0.000 2.501 152 Q HA 0.706 5.046 4.340 0.000 0.000 0.288 152 Q C -0.757 174.741 176.000 -0.836 0.000 1.051 152 Q CA -1.136 54.119 55.803 -0.913 0.000 0.788 152 Q CB 1.470 29.675 28.738 -0.889 0.000 1.469 152 Q HN 0.179 nan 8.270 nan 0.000 0.416 153 L N 1.891 122.536 121.223 -0.964 0.000 2.326 153 L HA 0.496 4.836 4.340 0.000 0.000 0.278 153 L C -0.592 176.161 176.870 -0.195 0.000 1.092 153 L CA -0.477 54.196 54.840 -0.279 0.000 0.810 153 L CB 0.567 42.696 42.059 0.116 0.000 1.153 153 L HN 0.490 nan 8.230 nan 0.000 0.439 154 L N 4.205 125.466 121.223 0.063 0.000 2.401 154 L HA 0.558 4.898 4.340 0.000 0.000 0.266 154 L C -0.545 176.523 176.870 0.330 0.000 0.991 154 L CA -0.615 54.318 54.840 0.155 0.000 0.818 154 L CB 2.704 44.779 42.059 0.027 0.000 1.321 154 L HN 0.457 nan 8.230 nan 0.000 0.413 155 I N 3.208 124.009 120.570 0.385 0.000 2.365 155 I HA 0.412 4.582 4.170 0.000 0.000 0.291 155 I C -0.541 175.657 176.117 0.136 0.000 1.004 155 I CA -0.291 61.194 61.300 0.308 0.000 1.311 155 I CB 1.235 39.413 38.000 0.297 0.000 1.401 155 I HN 0.321 nan 8.210 nan 0.000 0.491 156 L N 5.871 127.138 121.223 0.074 0.000 2.370 156 L HA 0.465 4.805 4.340 0.000 0.000 0.266 156 L C -0.520 176.305 176.870 -0.075 0.000 1.002 156 L CA -0.804 54.034 54.840 -0.004 0.000 0.818 156 L CB 1.998 44.056 42.059 -0.003 0.000 1.325 156 L HN 0.522 nan 8.230 nan 0.000 0.418 157 Q N 2.471 122.215 119.800 -0.094 0.000 2.243 157 Q HA 0.509 4.849 4.340 0.000 0.000 0.252 157 Q C -1.028 174.902 176.000 -0.117 0.000 0.909 157 Q CA -0.588 55.146 55.803 -0.116 0.000 0.922 157 Q CB 2.270 30.941 28.738 -0.112 0.000 1.215 157 Q HN 0.298 nan 8.270 nan 0.000 0.427 158 I N 2.345 122.858 120.570 -0.095 0.000 2.404 158 I HA 0.294 4.464 4.170 0.000 0.000 0.293 158 I C 0.095 176.199 176.117 -0.021 0.000 0.992 158 I CA -0.445 60.783 61.300 -0.121 0.000 1.149 158 I CB 1.615 39.505 38.000 -0.183 0.000 1.315 158 I HN 0.594 nan 8.210 nan 0.000 0.446 159 E N 5.529 125.701 120.200 -0.046 0.000 2.214 159 E HA 0.386 4.736 4.350 0.000 0.000 0.274 159 E C -0.022 176.588 176.600 0.017 0.000 0.977 159 E CA -0.640 55.728 56.400 -0.053 0.000 0.827 159 E CB 1.815 31.463 29.700 -0.086 0.000 1.130 159 E HN 0.389 nan 8.360 nan 0.000 0.394 160 K N 0.459 120.825 120.400 -0.057 0.000 1.824 160 K HA -0.355 3.965 4.320 0.000 0.000 0.120 160 K C 0.932 177.772 176.600 0.400 0.000 1.268 160 K CA 2.065 58.419 56.287 0.112 0.000 0.420 160 K CB -0.716 31.931 32.500 0.245 0.000 0.586 160 K HN 0.721 nan 8.250 nan 0.000 0.907 161 H N 0.306 119.646 119.070 0.451 0.000 2.874 161 H HA 0.121 4.677 4.556 0.000 0.000 0.264 161 H C 1.064 176.449 175.328 0.095 0.000 1.007 161 H CA 0.420 56.563 56.048 0.159 0.000 1.207 161 H CB 0.257 29.867 29.762 -0.254 0.000 1.487 161 H HN 0.481 nan 8.280 nan 0.000 0.505 162 N N 0.633 119.471 118.700 0.230 0.000 2.118 162 N HA 0.053 4.793 4.740 0.000 0.000 0.226 162 N C -0.621 174.987 175.510 0.164 0.000 1.305 162 N CA -0.019 53.172 53.050 0.235 0.000 0.890 162 N CB 0.481 39.081 38.487 0.189 0.000 1.118 162 N HN 0.138 nan 8.380 nan 0.000 0.511 163 L N 1.253 122.512 121.223 0.060 0.000 2.272 163 L HA 0.485 4.825 4.340 0.000 0.000 0.289 163 L C 0.542 177.357 176.870 -0.091 0.000 1.032 163 L CA -0.393 54.450 54.840 0.004 0.000 0.810 163 L CB 0.998 43.058 42.059 0.002 0.000 1.205 163 L HN -0.042 nan 8.230 nan 0.000 0.422 164 M N 0.245 119.807 119.600 -0.062 0.000 3.065 164 M HA -0.150 4.330 4.480 0.000 0.000 0.227 164 M C -0.017 176.218 176.300 -0.108 0.000 0.543 164 M CA 0.339 55.590 55.300 -0.083 0.000 0.865 164 M CB -1.556 30.988 32.600 -0.093 0.000 3.075 164 M HN 0.669 nan 8.290 nan 0.000 0.318 165 H N 0.699 119.760 119.070 -0.015 0.000 2.929 165 H HA 0.416 4.972 4.556 0.000 0.000 0.358 165 H C 0.529 175.849 175.328 -0.013 0.000 1.111 165 H CA 1.203 57.237 56.048 -0.023 0.000 1.409 165 H CB 0.640 30.379 29.762 -0.038 0.000 1.373 165 H HN 0.441 nan 8.280 nan 0.000 0.610 166 A N 2.173 125.070 122.820 0.129 0.000 2.276 166 A HA 0.491 4.811 4.320 0.000 0.000 0.300 166 A C 0.446 178.064 177.584 0.057 0.000 1.235 166 A CA -0.264 51.813 52.037 0.066 0.000 0.867 166 A CB 0.017 19.040 19.000 0.039 0.000 1.137 166 A HN 0.828 nan 8.150 nan 0.000 0.527 167 A N 3.365 126.209 122.820 0.040 0.000 2.580 167 A HA 0.355 4.675 4.320 0.000 0.000 0.244 167 A C 0.821 178.416 177.584 0.018 0.000 1.045 167 A CA 0.993 53.044 52.037 0.024 0.000 0.761 167 A CB -0.302 18.710 19.000 0.019 0.000 0.962 167 A HN 1.110 nan 8.150 nan 0.000 0.512 168 D N -1.121 119.287 120.400 0.013 0.000 2.495 168 D HA -0.196 4.444 4.640 0.000 0.000 0.175 168 D C 0.555 176.875 176.300 0.033 0.000 1.040 168 D CA 2.048 56.059 54.000 0.019 0.000 1.049 168 D CB -1.900 38.914 40.800 0.023 0.000 1.105 168 D HN 1.318 nan 8.370 nan 0.000 0.457 169 A N 0.523 123.364 122.820 0.035 0.000 2.445 169 A HA 0.359 4.679 4.320 0.000 0.000 0.242 169 A C 0.533 178.160 177.584 0.072 0.000 1.075 169 A CA 0.266 52.338 52.037 0.058 0.000 0.777 169 A CB 0.455 19.487 19.000 0.053 0.000 1.013 169 A HN 0.017 nan 8.150 nan 0.000 0.493 170 Q N 1.143 121.015 119.800 0.121 0.000 2.290 170 Q HA 0.368 4.709 4.340 0.000 0.000 0.259 170 Q C -0.625 175.446 176.000 0.119 0.000 0.941 170 Q CA -0.430 55.437 55.803 0.106 0.000 0.912 170 Q CB 1.498 30.308 28.738 0.120 0.000 1.244 170 Q HN 0.451 nan 8.270 nan 0.000 0.441 171 V N 5.236 125.194 119.914 0.073 0.000 2.470 171 V HA 0.066 4.186 4.120 0.000 0.000 0.276 171 V C 1.380 177.535 176.094 0.100 0.000 1.040 171 V CA 0.273 62.626 62.300 0.087 0.000 1.008 171 V CB 0.192 32.029 31.823 0.023 0.000 0.990 171 V HN 0.705 nan 8.190 nan 0.000 0.477 172 L N 4.642 125.956 121.223 0.152 0.000 2.362 172 L HA 0.398 4.738 4.340 0.000 0.000 0.204 172 L C 0.192 177.153 176.870 0.153 0.000 1.060 172 L CA 0.502 55.432 54.840 0.150 0.000 0.827 172 L CB 0.202 42.374 42.059 0.188 0.000 1.027 172 L HN 0.461 nan 8.230 nan 0.000 0.474 173 L N 0.388 121.737 121.223 0.209 0.000 2.436 173 L HA 0.815 5.155 4.340 0.000 0.000 0.268 173 L C -1.190 175.882 176.870 0.337 0.000 0.974 173 L CA -0.452 54.526 54.840 0.230 0.000 0.826 173 L CB 1.775 43.947 42.059 0.188 0.000 1.291 173 L HN -0.035 nan 8.230 nan 0.000 0.406 174 A N 4.539 127.581 122.820 0.369 0.000 2.393 174 A HA 0.788 5.108 4.320 0.000 0.000 0.306 174 A C -2.037 175.825 177.584 0.464 0.000 1.050 174 A CA -0.475 51.806 52.037 0.407 0.000 0.724 174 A CB 1.549 20.685 19.000 0.227 0.000 1.248 174 A HN 0.782 nan 8.150 nan 0.000 0.424 175 L N 1.822 123.151 121.223 0.178 0.000 2.349 175 L HA 0.600 4.940 4.340 0.000 0.000 0.278 175 L C -0.894 175.689 176.870 -0.478 0.000 0.996 175 L CA -0.288 54.324 54.840 -0.380 0.000 0.825 175 L CB 1.604 43.024 42.059 -1.066 0.000 1.243 175 L HN 0.660 nan 8.230 nan 0.000 0.412 176 D N 3.368 123.123 120.400 -1.075 0.000 2.325 176 D HA 0.248 4.888 4.640 0.000 0.000 0.251 176 D C 0.558 176.464 176.300 -0.658 0.000 1.196 176 D CA 0.087 53.112 54.000 -1.625 0.000 0.866 176 D CB 1.265 40.805 40.800 -2.100 0.000 1.101 176 D HN 0.420 nan 8.370 nan 0.000 0.476 177 V N 1.450 121.056 119.914 -0.513 0.000 3.085 177 V HA 0.399 4.519 4.120 0.000 0.000 0.345 177 V C 0.152 176.195 176.094 -0.086 0.000 1.397 177 V CA -1.001 61.214 62.300 -0.143 0.000 1.165 177 V CB -1.142 30.587 31.823 -0.158 0.000 1.153 177 V HN 0.282 nan 8.190 nan 0.000 0.495 178 W N 1.839 122.814 121.300 -0.540 0.000 2.231 178 W HA 0.258 4.918 4.660 0.000 0.000 0.341 178 W C 1.636 177.746 176.519 -0.682 0.000 1.298 178 W CA 0.428 57.415 57.345 -0.597 0.000 1.266 178 W CB 0.339 29.254 29.460 -0.908 0.000 1.172 178 W HN 0.299 nan 8.180 nan 0.000 0.568 179 E N 0.759 120.712 120.200 -0.413 0.000 2.118 179 E HA -0.308 4.042 4.350 0.000 0.000 0.195 179 E C 1.979 178.107 176.600 -0.787 0.000 0.992 179 E CA 1.794 57.764 56.400 -0.718 0.000 0.804 179 E CB -0.385 29.089 29.700 -0.376 0.000 0.741 179 E HN 0.671 nan 8.360 nan 0.000 0.458 180 H N -0.378 118.461 119.070 -0.385 0.000 2.543 180 H HA 0.125 4.681 4.556 0.000 0.000 0.286 180 H C 1.725 176.731 175.328 -0.537 0.000 1.037 180 H CA 0.811 56.602 56.048 -0.429 0.000 1.250 180 H CB -0.017 29.393 29.762 -0.588 0.000 1.373 180 H HN 0.116 nan 8.280 nan 0.000 0.580 181 A N 0.799 123.247 122.820 -0.620 0.000 2.167 181 A HA -0.044 4.276 4.320 0.000 0.000 0.214 181 A C 1.418 178.855 177.584 -0.244 0.000 1.151 181 A CA 0.934 52.738 52.037 -0.388 0.000 0.735 181 A CB -0.540 18.298 19.000 -0.270 0.000 0.802 181 A HN 0.765 nan 8.150 nan 0.000 0.467 182 Y N -7.567 112.527 120.300 -0.344 0.000 2.449 182 Y HA 0.309 4.859 4.550 0.000 0.000 0.278 182 Y C 1.623 177.538 175.900 0.025 0.000 1.066 182 Y CA -0.428 57.510 58.100 -0.271 0.000 1.166 182 Y CB -0.241 37.710 38.460 -0.849 0.000 1.346 182 Y HN -0.005 nan 8.280 nan 0.000 0.562 183 Y N 1.947 122.029 120.300 -0.364 0.000 2.165 183 Y HA -0.193 4.357 4.550 0.000 0.000 0.286 183 Y C 2.089 177.992 175.900 0.005 0.000 1.155 183 Y CA 2.336 60.339 58.100 -0.161 0.000 1.164 183 Y CB -0.169 38.126 38.460 -0.275 0.000 0.978 183 Y HN 0.198 nan 8.280 nan 0.000 0.513 184 L N -0.431 120.881 121.223 0.147 0.000 2.127 184 L HA -0.289 4.052 4.340 0.000 0.000 0.211 184 L C 2.472 179.363 176.870 0.035 0.000 1.089 184 L CA 1.903 56.806 54.840 0.105 0.000 0.757 184 L CB -0.418 41.696 42.059 0.091 0.000 0.899 184 L HN 0.334 nan 8.230 nan 0.000 0.434 185 Q N -1.540 118.275 119.800 0.025 0.000 2.304 185 Q HA -0.062 4.278 4.340 0.000 0.000 0.204 185 Q C 1.624 177.476 176.000 -0.247 0.000 0.936 185 Q CA 0.683 56.412 55.803 -0.124 0.000 0.878 185 Q CB 0.297 28.938 28.738 -0.162 0.000 0.983 185 Q HN 0.464 nan 8.270 nan 0.000 0.516 186 Y N 0.445 120.763 120.300 0.030 0.000 2.449 186 Y HA 0.134 4.684 4.550 0.000 0.000 0.254 186 Y C 0.484 176.303 175.900 -0.136 0.000 1.140 186 Y CA -0.365 57.744 58.100 0.014 0.000 1.272 186 Y CB 0.739 39.264 38.460 0.108 0.000 1.114 186 Y HN -0.084 nan 8.280 nan 0.000 0.525 187 K N 0.164 120.411 120.400 -0.253 0.000 1.844 187 K HA -0.334 3.986 4.320 0.000 0.000 0.160 187 K C 0.869 176.911 176.600 -0.929 0.000 1.448 187 K CA 1.604 57.361 56.287 -0.884 0.000 0.446 187 K CB -1.681 30.585 32.500 -0.390 0.000 0.635 187 K HN 0.484 nan 8.250 nan 0.000 0.848 188 N N 2.335 120.757 118.700 -0.464 0.000 2.494 188 N HA -0.116 4.624 4.740 0.000 0.000 0.182 188 N C 0.135 175.665 175.510 0.034 0.000 1.076 188 N CA 0.861 53.890 53.050 -0.035 0.000 0.908 188 N CB -0.147 38.387 38.487 0.078 0.000 0.967 188 N HN 0.392 nan 8.380 nan 0.000 0.449 189 D N 1.798 122.199 120.400 0.001 0.000 2.551 189 D HA 0.045 4.685 4.640 0.000 0.000 0.223 189 D C 1.222 177.451 176.300 -0.119 0.000 1.144 189 D CA -0.262 53.738 54.000 0.000 0.000 1.025 189 D CB 0.136 40.977 40.800 0.068 0.000 1.085 189 D HN 0.210 nan 8.370 nan 0.000 0.506 190 R N 1.768 122.112 120.500 -0.261 0.000 2.092 190 R HA -0.089 4.251 4.340 0.000 0.000 0.231 190 R C 1.908 178.016 176.300 -0.320 0.000 1.119 190 R CA 1.431 57.188 56.100 -0.571 0.000 0.970 190 R CB -0.292 29.709 30.300 -0.498 0.000 0.864 190 R HN 0.414 nan 8.270 nan 0.000 0.440 191 G N 0.206 108.899 108.800 -0.178 0.000 2.476 191 G HA2 -0.368 3.592 3.960 0.000 0.000 0.218 191 G HA3 -0.368 3.592 3.960 0.000 0.000 0.218 191 G C 1.472 176.314 174.900 -0.098 0.000 1.164 191 G CA 1.228 46.261 45.100 -0.112 0.000 0.768 191 G HN 0.542 nan 8.290 nan 0.000 0.560 192 S N -0.725 114.930 115.700 -0.074 0.000 2.461 192 S HA -0.067 4.403 4.470 0.000 0.000 0.228 192 S C 2.125 176.593 174.600 -0.221 0.000 1.005 192 S CA 1.223 59.411 58.200 -0.021 0.000 0.942 192 S CB -0.466 62.813 63.200 0.133 0.000 0.776 192 S HN 0.537 nan 8.310 nan 0.000 0.514 193 Y N 2.745 122.613 120.300 -0.719 0.000 2.163 193 Y HA -0.035 4.515 4.550 0.000 0.000 0.288 193 Y C 2.151 177.796 175.900 -0.425 0.000 1.136 193 Y CA 1.519 58.969 58.100 -1.083 0.000 1.147 193 Y CB -0.822 36.955 38.460 -1.139 0.000 0.987 193 Y HN 0.119 nan 8.280 nan 0.000 0.509 194 V N 1.159 120.685 119.914 -0.646 0.000 2.287 194 V HA -0.331 3.789 4.120 0.000 0.000 0.248 194 V C 2.086 178.078 176.094 -0.171 0.000 1.053 194 V CA 2.324 64.307 62.300 -0.528 0.000 1.027 194 V CB -0.776 30.869 31.823 -0.296 0.000 0.646 194 V HN 0.406 nan 8.190 nan 0.000 0.447 195 D N 0.031 120.428 120.400 -0.005 0.000 2.144 195 D HA -0.145 4.495 4.640 0.000 0.000 0.199 195 D C 2.000 178.455 176.300 0.258 0.000 0.984 195 D CA 1.512 55.647 54.000 0.225 0.000 0.834 195 D CB -0.447 40.444 40.800 0.152 0.000 0.955 195 D HN 0.533 nan 8.370 nan 0.000 0.465 196 N N -0.834 117.952 118.700 0.143 0.000 2.416 196 N HA -0.041 4.699 4.740 0.000 0.000 0.177 196 N C 1.334 176.902 175.510 0.096 0.000 1.036 196 N CA 0.116 53.307 53.050 0.236 0.000 0.901 196 N CB 0.032 38.787 38.487 0.446 0.000 0.976 196 N HN 0.232 nan 8.380 nan 0.000 0.444 197 W N 0.377 121.526 121.300 -0.252 0.000 2.374 197 W HA -0.106 4.554 4.660 0.000 0.000 0.288 197 W C 0.782 177.107 176.519 -0.323 0.000 1.218 197 W CA 0.895 58.022 57.345 -0.363 0.000 1.245 197 W CB -0.453 28.624 29.460 -0.638 0.000 1.126 197 W HN 0.115 nan 8.180 nan 0.000 0.545 198 W N 0.784 121.978 121.300 -0.176 0.000 2.331 198 W HA -0.223 4.438 4.660 0.000 0.000 0.291 198 W C 1.824 178.107 176.519 -0.393 0.000 1.214 198 W CA 1.675 58.830 57.345 -0.317 0.000 1.228 198 W CB -1.037 28.422 29.460 -0.001 0.000 1.135 198 W HN -0.035 nan 8.180 nan 0.000 0.537 199 N N -0.303 118.257 118.700 -0.233 0.000 2.550 199 N HA -0.069 4.671 4.740 0.000 0.000 0.186 199 N C 1.174 176.372 175.510 -0.521 0.000 1.110 199 N CA 1.159 53.944 53.050 -0.442 0.000 0.912 199 N CB -0.046 37.896 38.487 -0.909 0.000 0.968 199 N HN 0.137 nan 8.380 nan 0.000 0.448 200 V N -3.923 115.663 119.914 -0.546 0.000 3.432 200 V HA 0.297 4.417 4.120 0.000 0.000 0.298 200 V C 0.377 176.124 176.094 -0.579 0.000 1.464 200 V CA -0.474 61.544 62.300 -0.470 0.000 1.046 200 V CB -0.297 31.326 31.823 -0.334 0.000 0.887 200 V HN -0.186 nan 8.190 nan 0.000 0.441 201 V N 2.846 122.287 119.914 -0.789 0.000 2.599 201 V HA 0.038 4.158 4.120 0.000 0.000 0.300 201 V C 0.734 176.422 176.094 -0.677 0.000 1.034 201 V CA 0.671 62.397 62.300 -0.957 0.000 1.115 201 V CB 0.306 31.368 31.823 -1.268 0.000 0.934 201 V HN 0.731 nan 8.190 nan 0.000 0.485 202 N N 3.726 122.103 118.700 -0.539 0.000 2.767 202 N HA 0.142 4.882 4.740 0.000 0.000 0.238 202 N C 0.570 175.928 175.510 -0.254 0.000 1.083 202 N CA -0.474 52.400 53.050 -0.294 0.000 0.964 202 N CB 0.261 38.657 38.487 -0.152 0.000 1.252 202 N HN 0.762 nan 8.380 nan 0.000 0.512 203 W N 1.600 122.849 121.300 -0.084 0.000 2.421 203 W HA -0.094 4.566 4.660 0.000 0.000 0.270 203 W C 1.486 177.972 176.519 -0.054 0.000 1.233 203 W CA -0.114 57.186 57.345 -0.075 0.000 1.226 203 W CB 0.282 29.674 29.460 -0.114 0.000 1.121 203 W HN 0.525 nan 8.180 nan 0.000 0.579 204 D N -0.173 120.313 120.400 0.144 0.000 2.117 204 D HA -0.205 4.435 4.640 0.000 0.000 0.198 204 D C 1.467 177.805 176.300 0.063 0.000 0.982 204 D CA 1.757 55.807 54.000 0.084 0.000 0.828 204 D CB -0.699 40.130 40.800 0.048 0.000 0.967 204 D HN 0.219 nan 8.370 nan 0.000 0.464 205 D N -0.097 120.327 120.400 0.039 0.000 2.117 205 D HA -0.121 4.519 4.640 0.000 0.000 0.197 205 D C 1.994 178.323 176.300 0.049 0.000 0.987 205 D CA 0.839 54.858 54.000 0.032 0.000 0.829 205 D CB 0.224 41.031 40.800 0.012 0.000 0.961 205 D HN -0.075 nan 8.370 nan 0.000 0.460 206 V N 0.280 120.232 119.914 0.064 0.000 2.358 206 V HA -0.183 3.937 4.120 0.000 0.000 0.246 206 V C 2.340 178.515 176.094 0.135 0.000 1.047 206 V CA 1.932 64.302 62.300 0.116 0.000 1.035 206 V CB -0.675 31.255 31.823 0.179 0.000 0.658 206 V HN 0.268 nan 8.190 nan 0.000 0.452 207 E N 0.759 121.043 120.200 0.139 0.000 2.077 207 E HA -0.219 4.131 4.350 0.000 0.000 0.193 207 E C 2.312 178.941 176.600 0.048 0.000 0.989 207 E CA 1.531 57.983 56.400 0.088 0.000 0.800 207 E CB -0.255 29.489 29.700 0.073 0.000 0.746 207 E HN 0.464 nan 8.360 nan 0.000 0.452 208 R N -0.278 120.249 120.500 0.045 0.000 2.092 208 R HA 0.008 4.348 4.340 0.000 0.000 0.231 208 R C 2.562 178.873 176.300 0.019 0.000 1.119 208 R CA 1.472 57.587 56.100 0.026 0.000 0.970 208 R CB -0.150 30.166 30.300 0.028 0.000 0.864 208 R HN 0.163 nan 8.270 nan 0.000 0.440 209 R N 0.221 120.740 120.500 0.032 0.000 2.073 209 R HA -0.083 4.258 4.340 0.000 0.000 0.229 209 R C 2.305 178.608 176.300 0.005 0.000 1.120 209 R CA 0.856 56.973 56.100 0.028 0.000 0.967 209 R CB -0.386 29.944 30.300 0.051 0.000 0.862 209 R HN 0.104 nan 8.270 nan 0.000 0.436 210 L N 1.260 122.493 121.223 0.016 0.000 2.046 210 L HA -0.186 4.154 4.340 0.000 0.000 0.208 210 L C 2.358 179.164 176.870 -0.106 0.000 1.077 210 L CA 1.818 56.638 54.840 -0.033 0.000 0.747 210 L CB -0.452 41.623 42.059 0.028 0.000 0.896 210 L HN 0.023 nan 8.230 nan 0.000 0.432 211 Q N 0.090 119.857 119.800 -0.055 0.000 2.084 211 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 211 Q C 2.165 178.117 176.000 -0.081 0.000 0.978 211 Q CA 1.902 57.667 55.803 -0.064 0.000 0.844 211 Q CB -0.160 28.560 28.738 -0.030 0.000 0.898 211 Q HN 0.514 nan 8.270 nan 0.000 0.426 212 K N -0.491 119.873 120.400 -0.061 0.000 2.032 212 K HA -0.129 4.191 4.320 0.000 0.000 0.209 212 K C 2.046 178.590 176.600 -0.093 0.000 1.048 212 K CA 1.247 57.502 56.287 -0.054 0.000 0.927 212 K CB -0.369 32.116 32.500 -0.024 0.000 0.712 212 K HN 0.279 nan 8.250 nan 0.000 0.441 213 A N 1.716 124.446 122.820 -0.150 0.000 1.908 213 A HA -0.156 4.164 4.320 0.000 0.000 0.218 213 A C 2.177 179.498 177.584 -0.439 0.000 1.181 213 A CA 1.372 53.253 52.037 -0.260 0.000 0.627 213 A CB -0.740 18.057 19.000 -0.339 0.000 0.818 213 A HN 0.186 nan 8.150 nan 0.000 0.445 214 L N -0.311 120.622 121.223 -0.483 0.000 2.191 214 L HA -0.168 4.172 4.340 0.000 0.000 0.212 214 L C 1.584 178.380 176.870 -0.124 0.000 1.103 214 L CA 0.965 55.605 54.840 -0.335 0.000 0.769 214 L CB -0.576 41.356 42.059 -0.212 0.000 0.908 214 L HN 0.342 nan 8.230 nan 0.000 0.438 215 N N 0.344 118.987 118.700 -0.095 0.000 2.521 215 N HA -0.003 4.737 4.740 0.000 0.000 0.188 215 N C 1.342 176.843 175.510 -0.015 0.000 1.146 215 N CA 0.973 54.000 53.050 -0.039 0.000 0.893 215 N CB 0.264 38.732 38.487 -0.032 0.000 0.975 215 N HN 0.381 nan 8.380 nan 0.000 0.451 216 G N 0.498 109.290 108.800 -0.014 0.000 2.147 216 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 216 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 216 G C -0.178 174.734 174.900 0.019 0.000 1.005 216 G CA 0.008 45.123 45.100 0.025 0.000 0.713 216 G HN 0.405 nan 8.290 nan 0.000 0.515 217 Q N -0.639 119.160 119.800 -0.000 0.000 2.215 217 Q HA 0.640 4.980 4.340 0.000 0.000 0.256 217 Q C 0.628 176.634 176.000 0.009 0.000 0.972 217 Q CA -1.227 54.578 55.803 0.004 0.000 0.889 217 Q CB 1.455 30.190 28.738 -0.004 0.000 1.281 217 Q HN 0.197 nan 8.270 nan 0.000 0.456 218 I N 1.619 122.198 120.570 0.014 0.000 2.618 218 I HA -0.022 4.148 4.170 0.000 0.000 0.284 218 I C 0.544 176.668 176.117 0.011 0.000 1.146 218 I CA 0.348 61.658 61.300 0.017 0.000 1.425 218 I CB 0.412 38.422 38.000 0.015 0.000 1.383 218 I HN 0.742 nan 8.210 nan 0.000 0.562 219 A N 8.288 131.116 122.820 0.015 0.000 3.033 219 A HA 0.472 4.792 4.320 0.000 0.000 0.250 219 A C 0.244 177.836 177.584 0.013 0.000 1.633 219 A CA -0.034 52.011 52.037 0.014 0.000 1.290 219 A CB -0.593 18.423 19.000 0.026 0.000 1.048 219 A HN 0.671 nan 8.150 nan 0.000 0.648 220 L N -1.383 119.847 121.223 0.011 0.000 2.277 220 L HA 0.484 4.824 4.340 0.000 0.000 0.254 220 L C 0.778 177.659 176.870 0.018 0.000 1.044 220 L CA -1.199 53.649 54.840 0.013 0.000 0.842 220 L CB 1.345 43.409 42.059 0.009 0.000 1.422 220 L HN 0.474 nan 8.230 nan 0.000 0.422 221 K N -0.830 119.584 120.400 0.023 0.000 3.495 221 K HA -0.251 4.069 4.320 0.000 0.000 0.315 221 K C -0.558 176.056 176.600 0.023 0.000 1.301 221 K CA 1.225 57.527 56.287 0.025 0.000 0.985 221 K CB -1.055 31.458 32.500 0.021 0.000 1.244 221 K HN 0.359 nan 8.250 nan 0.000 0.433 222 L N 0.000 121.236 121.223 0.022 0.000 2.949 222 L HA 0.000 4.340 4.340 0.000 0.000 0.249 222 L CA 0.000 54.853 54.840 0.021 0.000 0.813 222 L CB 0.000 42.068 42.059 0.015 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502