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 1kcv_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVTLSQSGPG LVKPSQSLSL TcTVTSYSIT SDYAWNWIRQ FAGQSLEWMG DATA SEQUENCE YISYSGSTSY NPSLKSRISI TRDTSKNQFF LQLNSVTTDD TATYYcARGG DATA SEQUENCE TGFPYWGTGT NVTVSAASTT APSVFPLVPG SATAAASAVT LGcLVKGYFP DATA SEQUENCE EPVTVAWNEG ALSSGVLTVS AVLQSGLYTL SSNTTVASGT WPSASVTcLV DATA SEQUENCE AHPKSSTAAD KKIEPKD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.923 176.000 -0.128 0.000 1.003 1 Q CA 0.000 55.772 55.803 -0.052 0.000 1.022 1 Q CB 0.000 28.711 28.738 -0.045 0.000 1.108 2 V N 0.894 120.600 119.914 -0.346 0.000 2.843 2 V HA 0.360 4.308 4.120 -0.286 0.000 0.305 2 V C -0.797 175.166 176.094 -0.219 0.000 1.065 2 V CA 1.099 63.221 62.300 -0.296 0.000 1.116 2 V CB 1.040 32.564 31.823 -0.498 0.000 0.968 2 V HN 0.780 nan 8.190 nan 0.000 0.487 3 T N 7.503 122.023 114.554 -0.057 0.000 2.886 3 T HA 0.671 4.850 4.350 -0.286 0.000 0.292 3 T C -1.039 173.688 174.700 0.045 0.000 1.012 3 T CA -0.307 61.798 62.100 0.008 0.000 0.982 3 T CB 1.366 70.246 68.868 0.020 0.000 1.018 3 T HN 0.471 nan 8.240 nan 0.000 0.451 4 L N 1.949 123.216 121.223 0.073 0.000 2.362 4 L HA 0.819 4.987 4.340 -0.286 0.000 0.271 4 L C -0.002 176.895 176.870 0.046 0.000 1.002 4 L CA -0.525 54.356 54.840 0.069 0.000 0.818 4 L CB 2.241 44.363 42.059 0.105 0.000 1.298 4 L HN 0.625 nan 8.230 nan 0.000 0.420 5 S N 1.170 116.869 115.700 -0.001 0.000 2.677 5 S HA 0.618 4.917 4.470 -0.286 0.000 0.283 5 S C -1.022 173.565 174.600 -0.021 0.000 1.159 5 S CA -0.683 57.520 58.200 0.005 0.000 1.001 5 S CB 0.990 64.194 63.200 0.007 0.000 1.032 5 S HN 0.566 nan 8.310 nan 0.000 0.487 6 Q N 1.998 121.807 119.800 0.016 0.000 2.260 6 Q HA 0.690 4.858 4.340 -0.286 0.000 0.242 6 Q C -0.364 175.665 176.000 0.048 0.000 0.932 6 Q CA -0.291 55.549 55.803 0.062 0.000 0.891 6 Q CB 1.490 30.311 28.738 0.139 0.000 1.222 6 Q HN 0.712 nan 8.270 nan 0.000 0.453 7 S N -0.721 115.017 115.700 0.063 0.000 2.533 7 S HA 0.942 5.240 4.470 -0.286 0.000 0.271 7 S C -0.470 174.135 174.600 0.008 0.000 1.143 7 S CA -0.256 57.958 58.200 0.022 0.000 0.891 7 S CB 1.916 65.127 63.200 0.017 0.000 1.105 7 S HN 0.966 nan 8.310 nan 0.000 0.468 8 G N 1.013 109.795 108.800 -0.030 0.000 2.315 8 G HA2 0.564 4.352 3.960 -0.286 0.000 0.294 8 G HA3 0.564 4.352 3.960 -0.286 0.000 0.294 8 G C -3.539 171.312 174.900 -0.081 0.000 1.300 8 G CA -0.783 44.278 45.100 -0.064 0.000 0.843 8 G HN 0.730 nan 8.290 nan 0.000 0.527 9 P HA 0.370 nan 4.420 nan 0.000 0.271 9 P C 0.911 178.149 177.300 -0.103 0.000 1.216 9 P CA 0.412 63.457 63.100 -0.093 0.000 0.776 9 P CB 1.304 32.950 31.700 -0.090 0.000 0.881 10 G N 2.119 110.858 108.800 -0.102 0.000 2.683 10 G HA2 0.105 3.894 3.960 -0.286 0.000 0.213 10 G HA3 0.105 3.894 3.960 -0.286 0.000 0.213 10 G C -0.039 174.803 174.900 -0.096 0.000 1.142 10 G CA 0.294 45.327 45.100 -0.111 0.000 0.793 10 G HN 0.456 nan 8.290 nan 0.000 0.534 11 L N 1.407 122.586 121.223 -0.072 0.000 2.436 11 L HA 0.674 4.843 4.340 -0.286 0.000 0.268 11 L C -1.102 175.756 176.870 -0.019 0.000 0.974 11 L CA -0.948 53.874 54.840 -0.031 0.000 0.826 11 L CB 1.769 43.827 42.059 -0.003 0.000 1.291 11 L HN 0.020 nan 8.230 nan 0.000 0.406 12 V N 1.910 121.821 119.914 -0.005 0.000 2.841 12 V HA 0.615 4.563 4.120 -0.286 0.000 0.310 12 V C -0.416 175.688 176.094 0.017 0.000 1.090 12 V CA -1.027 61.265 62.300 -0.013 0.000 0.930 12 V CB 2.027 33.821 31.823 -0.049 0.000 1.014 12 V HN 0.788 nan 8.190 nan 0.000 0.425 13 K N 3.888 124.296 120.400 0.013 0.000 2.185 13 K HA 0.478 4.626 4.320 -0.286 0.000 0.271 13 K C -2.531 174.078 176.600 0.015 0.000 1.013 13 K CA -1.675 54.627 56.287 0.024 0.000 0.943 13 K CB 1.042 33.553 32.500 0.018 0.000 0.998 13 K HN 0.605 nan 8.250 nan 0.000 0.468 14 P HA -0.073 nan 4.420 nan 0.000 0.267 14 P C -0.401 176.902 177.300 0.004 0.000 1.200 14 P CA 0.403 63.513 63.100 0.017 0.000 0.772 14 P CB 0.987 32.701 31.700 0.023 0.000 0.855 15 S N -1.363 114.336 115.700 -0.001 0.000 2.154 15 S HA -0.160 4.138 4.470 -0.286 0.000 0.247 15 S C 0.634 175.223 174.600 -0.019 0.000 1.170 15 S CA 0.855 59.049 58.200 -0.009 0.000 1.419 15 S CB -1.389 61.807 63.200 -0.007 0.000 1.768 15 S HN 0.682 nan 8.310 nan 0.000 0.587 16 Q N 1.334 121.121 119.800 -0.021 0.000 2.316 16 Q HA 0.522 4.691 4.340 -0.286 0.000 0.215 16 Q C 0.421 176.392 176.000 -0.049 0.000 1.020 16 Q CA 0.214 55.997 55.803 -0.033 0.000 0.970 16 Q CB 0.659 29.377 28.738 -0.032 0.000 1.187 16 Q HN 0.585 nan 8.270 nan 0.000 0.546 17 S N 0.240 115.903 115.700 -0.062 0.000 2.578 17 S HA 0.543 4.842 4.470 -0.286 0.000 0.283 17 S C -0.795 173.740 174.600 -0.109 0.000 1.195 17 S CA -0.889 57.261 58.200 -0.084 0.000 1.050 17 S CB 0.986 64.135 63.200 -0.084 0.000 1.012 17 S HN 0.430 nan 8.310 nan 0.000 0.511 18 L N 2.302 123.438 121.223 -0.146 0.000 2.296 18 L HA 0.681 4.849 4.340 -0.286 0.000 0.286 18 L C -0.728 176.001 176.870 -0.235 0.000 1.023 18 L CA 0.021 54.739 54.840 -0.203 0.000 0.812 18 L CB 1.608 43.506 42.059 -0.269 0.000 1.223 18 L HN 0.798 nan 8.230 nan 0.000 0.421 19 S N 6.162 121.733 115.700 -0.215 0.000 2.552 19 S HA 0.754 5.053 4.470 -0.286 0.000 0.314 19 S C -0.950 173.527 174.600 -0.205 0.000 1.099 19 S CA -0.598 57.482 58.200 -0.198 0.000 1.070 19 S CB 1.078 64.194 63.200 -0.140 0.000 0.998 19 S HN 0.424 nan 8.310 nan 0.000 0.474 20 L N 2.546 123.608 121.223 -0.267 0.000 2.333 20 L HA 0.688 4.857 4.340 -0.286 0.000 0.269 20 L C 0.274 177.161 176.870 0.030 0.000 1.010 20 L CA -0.490 54.216 54.840 -0.224 0.000 0.818 20 L CB 1.637 43.380 42.059 -0.527 0.000 1.306 20 L HN 0.510 nan 8.230 nan 0.000 0.430 21 T N 0.409 115.064 114.554 0.169 0.000 2.863 21 T HA 0.398 4.577 4.350 -0.286 0.000 0.285 21 T C -0.798 173.964 174.700 0.103 0.000 1.009 21 T CA -0.356 61.868 62.100 0.207 0.000 0.989 21 T CB 2.050 71.041 68.868 0.204 0.000 1.004 21 T HN 0.667 nan 8.240 nan 0.000 0.455 22 c N 3.398 121.861 118.600 -0.229 0.000 2.322 22 c HA 0.682 5.081 4.570 -0.286 0.000 0.324 22 c C 0.113 173.961 174.090 -0.403 0.000 1.249 22 c CA -0.261 55.783 56.329 -0.476 0.000 1.453 22 c CB -0.521 41.216 42.510 -1.289 0.000 2.145 22 c HN 0.933 nan 8.230 nan 0.000 0.466 23 T N 5.578 120.013 114.554 -0.198 0.000 2.749 23 T HA 0.473 4.652 4.350 -0.286 0.000 0.287 23 T C -0.213 174.443 174.700 -0.073 0.000 0.970 23 T CA -0.229 61.797 62.100 -0.124 0.000 0.980 23 T CB 1.092 69.923 68.868 -0.061 0.000 0.924 23 T HN 0.573 nan 8.240 nan 0.000 0.456 24 V N 4.529 124.408 119.914 -0.059 0.000 2.435 24 V HA 0.670 4.619 4.120 -0.286 0.000 0.290 24 V C 0.544 176.630 176.094 -0.012 0.000 1.030 24 V CA -0.788 61.505 62.300 -0.012 0.000 0.881 24 V CB 1.606 33.391 31.823 -0.063 0.000 0.983 24 V HN 1.095 nan 8.190 nan 0.000 0.445 25 T N -0.059 114.506 114.554 0.018 0.000 2.907 25 T HA 0.584 4.763 4.350 -0.286 0.000 0.292 25 T C 0.207 174.933 174.700 0.042 0.000 1.043 25 T CA -0.105 62.005 62.100 0.016 0.000 1.003 25 T CB 1.684 70.557 68.868 0.009 0.000 1.084 25 T HN 0.772 nan 8.240 nan 0.000 0.483 26 S N -0.160 115.562 115.700 0.038 0.000 3.382 26 S HA -0.166 4.133 4.470 -0.286 0.000 0.293 26 S C -0.510 174.176 174.600 0.144 0.000 1.262 26 S CA 0.967 59.201 58.200 0.056 0.000 0.969 26 S CB -2.256 60.969 63.200 0.041 0.000 1.136 26 S HN 1.038 nan 8.310 nan 0.000 0.635 27 Y N 0.103 120.392 120.300 -0.019 0.000 2.409 27 Y HA 0.370 4.754 4.550 -0.276 0.000 0.321 27 Y C -0.682 175.200 175.900 -0.029 0.000 1.209 27 Y CA -0.561 57.550 58.100 0.018 0.000 1.086 27 Y CB 1.058 39.574 38.460 0.093 0.000 1.320 27 Y HN 0.064 nan 8.280 nan 0.000 0.440 28 S N 5.984 121.549 115.700 -0.225 0.000 2.499 28 S HA 0.245 4.543 4.470 -0.286 0.000 0.275 28 S C 1.400 175.960 174.600 -0.067 0.000 1.257 28 S CA -0.503 57.609 58.200 -0.147 0.000 1.050 28 S CB 0.322 63.421 63.200 -0.169 0.000 0.937 28 S HN 0.668 nan 8.310 nan 0.000 0.490 29 I N 0.695 121.099 120.570 -0.276 0.000 3.334 29 I HA -0.056 3.943 4.170 -0.286 0.000 0.282 29 I C 1.609 177.658 176.117 -0.114 0.000 1.313 29 I CA 0.803 61.751 61.300 -0.587 0.000 1.396 29 I CB -0.894 36.484 38.000 -1.038 0.000 1.054 29 I HN 0.629 nan 8.210 nan 0.000 0.495 30 T N -3.591 110.964 114.554 0.001 0.000 3.060 30 T HA 0.128 4.307 4.350 -0.286 0.000 0.249 30 T C 1.754 176.564 174.700 0.183 0.000 1.079 30 T CA 0.622 62.792 62.100 0.116 0.000 1.013 30 T CB 0.281 69.176 68.868 0.045 0.000 0.975 30 T HN 0.311 nan 8.240 nan 0.000 0.518 31 S N 0.942 116.713 115.700 0.119 0.000 2.345 31 S HA 0.108 4.407 4.470 -0.286 0.000 0.219 31 S C 0.415 174.940 174.600 -0.125 0.000 1.031 31 S CA 0.994 59.195 58.200 0.001 0.000 0.984 31 S CB -0.186 62.933 63.200 -0.135 0.000 0.874 31 S HN 0.717 nan 8.310 nan 0.000 0.451 32 D N -3.086 117.369 120.400 0.093 0.000 2.769 32 D HA 0.370 4.839 4.640 -0.286 0.000 0.309 32 D C -1.762 174.641 176.300 0.172 0.000 1.315 32 D CA -0.358 53.427 54.000 -0.359 0.000 0.780 32 D CB 0.055 40.551 40.800 -0.506 0.000 1.312 32 D HN 0.054 nan 8.370 nan 0.000 0.437 33 Y N -2.114 118.182 120.300 -0.007 0.000 2.503 33 Y HA 0.089 4.453 4.550 -0.311 0.000 0.021 33 Y C -0.020 175.711 175.900 -0.281 0.000 1.699 33 Y CA 0.088 58.056 58.100 -0.221 0.000 1.421 33 Y CB -1.071 37.058 38.460 -0.552 0.000 2.066 33 Y HN 0.509 nan 8.280 nan 0.000 0.253 34 A N 0.263 122.835 122.820 -0.414 0.000 2.305 34 A HA 0.737 4.885 4.320 -0.286 0.000 0.322 34 A C -1.546 175.584 177.584 -0.757 0.000 1.187 34 A CA -0.619 51.077 52.037 -0.569 0.000 0.825 34 A CB 0.520 18.956 19.000 -0.940 0.000 1.164 34 A HN 0.541 nan 8.150 nan 0.000 0.498 35 W N 2.457 123.596 121.300 -0.268 0.000 2.318 35 W HA 0.415 4.926 4.660 -0.249 0.000 0.315 35 W C -0.003 176.381 176.519 -0.226 0.000 1.033 35 W CA -0.367 56.682 57.345 -0.493 0.000 1.275 35 W CB 1.011 29.717 29.460 -1.257 0.000 1.250 35 W HN 0.640 nan 8.180 nan 0.000 0.421 36 N N 1.376 120.131 118.700 0.091 0.000 2.459 36 N HA 0.440 5.009 4.740 -0.286 0.000 0.288 36 N C -1.388 174.160 175.510 0.063 0.000 1.186 36 N CA -0.702 52.490 53.050 0.238 0.000 0.917 36 N CB 1.704 40.392 38.487 0.336 0.000 1.219 36 N HN 0.324 nan 8.380 nan 0.000 0.525 37 W N 1.012 122.410 121.300 0.164 0.000 2.656 37 W HA 0.597 5.088 4.660 -0.282 0.000 0.327 37 W C -0.475 176.015 176.519 -0.047 0.000 1.041 37 W CA -0.464 56.940 57.345 0.099 0.000 1.229 37 W CB 1.211 30.747 29.460 0.127 0.000 1.397 37 W HN 0.139 nan 8.180 nan 0.000 0.479 38 I N 4.025 124.737 120.570 0.237 0.000 2.619 38 I HA 0.505 4.504 4.170 -0.286 0.000 0.292 38 I C -0.356 175.853 176.117 0.153 0.000 1.100 38 I CA -1.392 59.975 61.300 0.113 0.000 1.043 38 I CB 2.185 40.162 38.000 -0.039 0.000 1.239 38 I HN 0.410 nan 8.210 nan 0.000 0.420 39 R N 4.136 124.592 120.500 -0.073 0.000 2.803 39 R HA 0.699 4.867 4.340 -0.286 0.000 0.276 39 R C -1.203 174.878 176.300 -0.365 0.000 0.978 39 R CA -0.940 54.926 56.100 -0.391 0.000 0.939 39 R CB 2.200 31.896 30.300 -1.006 0.000 1.179 39 R HN 0.587 nan 8.270 nan 0.000 0.472 40 Q N 2.173 121.756 119.800 -0.362 0.000 2.310 40 Q HA 0.328 4.496 4.340 -0.286 0.000 0.270 40 Q C -1.498 174.311 176.000 -0.319 0.000 1.025 40 Q CA -0.735 54.942 55.803 -0.210 0.000 0.772 40 Q CB 1.199 29.994 28.738 0.096 0.000 1.253 40 Q HN 0.523 nan 8.270 nan 0.000 0.450 41 F N 1.103 121.055 119.950 0.003 0.000 2.403 41 F HA 0.301 4.656 4.527 -0.286 0.000 0.320 41 F C 1.552 177.365 175.800 0.022 0.000 1.176 41 F CA 0.314 58.315 58.000 0.002 0.000 1.206 41 F CB 0.543 39.550 39.000 0.012 0.000 1.235 41 F HN 0.798 nan 8.300 nan 0.000 0.565 42 A N 1.351 124.313 122.820 0.238 0.000 1.958 42 A HA -0.156 3.993 4.320 -0.286 0.000 0.221 42 A C 2.258 179.920 177.584 0.130 0.000 1.178 42 A CA 2.038 54.163 52.037 0.147 0.000 0.642 42 A CB -1.624 17.458 19.000 0.137 0.000 0.816 42 A HN 0.954 nan 8.150 nan 0.000 0.453 43 G N -3.014 105.876 108.800 0.150 0.000 2.776 43 G HA2 0.187 3.976 3.960 -0.286 0.000 0.209 43 G HA3 0.187 3.976 3.960 -0.286 0.000 0.209 43 G C 0.701 175.666 174.900 0.108 0.000 1.145 43 G CA 0.940 46.106 45.100 0.110 0.000 0.791 43 G HN 0.439 nan 8.290 nan 0.000 0.530 44 Q N -0.934 118.942 119.800 0.128 0.000 2.360 44 Q HA -0.195 3.974 4.340 -0.286 0.000 0.192 44 Q C 0.941 177.012 176.000 0.117 0.000 0.615 44 Q CA 1.104 56.966 55.803 0.099 0.000 1.355 44 Q CB -2.556 26.219 28.738 0.062 0.000 1.324 44 Q HN 0.799 nan 8.270 nan 0.000 0.885 45 S N 0.432 116.238 115.700 0.178 0.000 2.572 45 S HA 0.568 4.867 4.470 -0.286 0.000 0.279 45 S C 0.585 175.324 174.600 0.232 0.000 1.341 45 S CA -0.588 57.731 58.200 0.198 0.000 1.043 45 S CB 1.264 64.596 63.200 0.219 0.000 0.887 45 S HN 0.288 nan 8.310 nan 0.000 0.516 46 L N 1.567 122.898 121.223 0.181 0.000 2.331 46 L HA 0.630 4.799 4.340 -0.286 0.000 0.275 46 L C 0.244 177.236 176.870 0.203 0.000 1.022 46 L CA -0.428 54.502 54.840 0.150 0.000 0.812 46 L CB 1.548 43.693 42.059 0.144 0.000 1.257 46 L HN 0.830 nan 8.230 nan 0.000 0.435 47 E N 1.491 121.784 120.200 0.155 0.000 2.274 47 E HA 0.144 4.323 4.350 -0.286 0.000 0.269 47 E C -1.812 174.915 176.600 0.211 0.000 0.891 47 E CA -0.732 55.802 56.400 0.223 0.000 0.784 47 E CB 1.437 31.306 29.700 0.283 0.000 1.225 47 E HN 0.486 nan 8.360 nan 0.000 0.412 48 W N 7.221 128.580 121.300 0.098 0.000 2.304 48 W HA 0.206 4.730 4.660 -0.226 0.000 0.313 48 W C 0.110 176.711 176.519 0.137 0.000 1.323 48 W CA -0.070 57.330 57.345 0.091 0.000 1.223 48 W CB 0.730 30.267 29.460 0.128 0.000 1.237 48 W HN 0.707 nan 8.180 nan 0.000 0.535 49 M N 4.849 124.159 119.600 -0.482 0.000 2.552 49 M HA 0.358 4.667 4.480 -0.286 0.000 0.264 49 M C 1.039 176.831 176.300 -0.846 0.000 1.159 49 M CA 1.080 56.116 55.300 -0.440 0.000 1.176 49 M CB 0.019 32.554 32.600 -0.108 0.000 1.327 49 M HN 0.594 nan 8.290 nan 0.000 0.481 50 G N -0.198 107.855 108.800 -1.245 0.000 2.341 50 G HA2 0.348 4.137 3.960 -0.286 0.000 0.293 50 G HA3 0.348 4.137 3.960 -0.286 0.000 0.293 50 G C -2.283 172.550 174.900 -0.112 0.000 1.298 50 G CA -0.739 43.800 45.100 -0.935 0.000 0.868 50 G HN 0.272 nan 8.290 nan 0.000 0.540 51 Y N -1.743 118.622 120.300 0.108 0.000 2.705 51 Y HA 0.860 5.237 4.550 -0.289 0.000 0.332 51 Y C -1.381 174.582 175.900 0.105 0.000 1.221 51 Y CA -2.138 56.085 58.100 0.203 0.000 1.059 51 Y CB 1.353 39.986 38.460 0.289 0.000 1.298 51 Y HN 0.967 nan 8.280 nan 0.000 0.459 52 I N 2.912 123.779 120.570 0.496 0.000 2.447 52 I HA 0.568 4.567 4.170 -0.286 0.000 0.287 52 I C -0.310 175.985 176.117 0.296 0.000 1.023 52 I CA -0.529 60.971 61.300 0.335 0.000 1.083 52 I CB 1.618 39.746 38.000 0.213 0.000 1.245 52 I HN 0.965 nan 8.210 nan 0.000 0.434 53 S N 5.350 121.184 115.700 0.223 0.000 2.634 53 S HA 0.125 4.423 4.470 -0.286 0.000 0.261 53 S C 1.045 175.701 174.600 0.093 0.000 1.271 53 S CA 0.012 58.250 58.200 0.064 0.000 0.985 53 S CB 0.564 63.697 63.200 -0.112 0.000 0.968 53 S HN 0.739 nan 8.310 nan 0.000 0.568 54 Y N -0.252 120.162 120.300 0.190 0.000 2.403 54 Y HA 0.047 4.421 4.550 -0.294 0.000 0.291 54 Y C 2.110 178.062 175.900 0.086 0.000 1.143 54 Y CA 0.818 59.025 58.100 0.179 0.000 1.257 54 Y CB -1.038 37.541 38.460 0.200 0.000 0.984 54 Y HN 0.647 nan 8.280 nan 0.000 0.550 55 S N -0.915 114.374 115.700 -0.685 0.000 2.558 55 S HA 0.405 4.704 4.470 -0.286 0.000 0.217 55 S C 1.722 176.228 174.600 -0.158 0.000 0.975 55 S CA 0.232 58.181 58.200 -0.419 0.000 0.912 55 S CB -0.183 62.681 63.200 -0.560 0.000 0.776 55 S HN 1.024 nan 8.310 nan 0.000 0.526 56 G N 0.445 109.187 108.800 -0.097 0.000 2.179 56 G HA2 -0.207 3.582 3.960 -0.286 0.000 0.220 56 G HA3 -0.207 3.582 3.960 -0.286 0.000 0.220 56 G C 0.087 174.991 174.900 0.008 0.000 0.990 56 G CA -0.031 45.062 45.100 -0.010 0.000 0.646 56 G HN 0.586 nan 8.290 nan 0.000 0.517 57 S N 1.408 117.099 115.700 -0.016 0.000 2.548 57 S HA 0.597 4.896 4.470 -0.286 0.000 0.277 57 S C 0.639 175.272 174.600 0.054 0.000 1.315 57 S CA 0.544 58.752 58.200 0.012 0.000 1.050 57 S CB 1.335 64.538 63.200 0.006 0.000 0.918 57 S HN 1.079 nan 8.310 nan 0.000 0.497 58 T N -0.285 114.237 114.554 -0.053 0.000 2.918 58 T HA 0.740 4.918 4.350 -0.286 0.000 0.286 58 T C -0.363 174.036 174.700 -0.500 0.000 1.026 58 T CA -0.855 61.094 62.100 -0.252 0.000 1.031 58 T CB 1.666 70.311 68.868 -0.371 0.000 1.046 58 T HN 0.381 nan 8.240 nan 0.000 0.479 59 S N 0.895 116.089 115.700 -0.843 0.000 2.572 59 S HA 0.640 4.938 4.470 -0.286 0.000 0.274 59 S C -2.002 172.165 174.600 -0.723 0.000 1.150 59 S CA -0.740 57.020 58.200 -0.733 0.000 0.944 59 S CB 0.516 63.220 63.200 -0.827 0.000 1.071 59 S HN 0.626 nan 8.310 nan 0.000 0.479 60 Y N 2.215 122.441 120.300 -0.123 0.000 2.524 60 Y HA 0.499 4.879 4.550 -0.283 0.000 0.344 60 Y C 0.565 176.413 175.900 -0.087 0.000 1.012 60 Y CA -1.326 56.647 58.100 -0.212 0.000 1.068 60 Y CB 0.842 39.230 38.460 -0.120 0.000 1.249 60 Y HN 0.658 nan 8.280 nan 0.000 0.468 61 N N 2.525 121.204 118.700 -0.035 0.000 2.441 61 N HA 0.042 4.611 4.740 -0.286 0.000 0.251 61 N C -1.946 173.657 175.510 0.154 0.000 1.242 61 N CA -1.179 51.969 53.050 0.164 0.000 0.898 61 N CB 1.204 39.751 38.487 0.099 0.000 1.100 61 N HN 0.300 nan 8.380 nan 0.000 0.443 62 P HA -0.132 nan 4.420 nan 0.000 0.216 62 P C 1.143 178.493 177.300 0.082 0.000 1.150 62 P CA 1.642 64.814 63.100 0.119 0.000 0.843 62 P CB 0.031 31.800 31.700 0.114 0.000 0.787 63 S N -2.105 113.647 115.700 0.088 0.000 2.522 63 S HA 0.032 4.331 4.470 -0.286 0.000 0.227 63 S C 1.489 176.112 174.600 0.038 0.000 0.986 63 S CA 0.674 58.913 58.200 0.065 0.000 0.929 63 S CB -0.917 62.333 63.200 0.082 0.000 0.769 63 S HN 0.108 nan 8.310 nan 0.000 0.529 64 L N -0.504 120.732 121.223 0.020 0.000 2.878 64 L HA 0.412 4.581 4.340 -0.286 0.000 0.253 64 L C 1.993 178.805 176.870 -0.097 0.000 1.135 64 L CA -0.052 54.769 54.840 -0.031 0.000 0.943 64 L CB -0.073 41.961 42.059 -0.042 0.000 1.307 64 L HN 0.123 nan 8.230 nan 0.000 0.545 65 K N 1.871 122.234 120.400 -0.061 0.000 2.144 65 K HA -0.260 3.889 4.320 -0.286 0.000 0.209 65 K C 2.120 178.638 176.600 -0.136 0.000 1.047 65 K CA 2.428 58.657 56.287 -0.097 0.000 0.927 65 K CB -0.371 32.157 32.500 0.046 0.000 0.716 65 K HN 0.377 nan 8.250 nan 0.000 0.454 66 S N -0.520 115.134 115.700 -0.077 0.000 2.453 66 S HA -0.085 4.214 4.470 -0.286 0.000 0.231 66 S C 1.363 175.907 174.600 -0.092 0.000 1.005 66 S CA 0.677 58.837 58.200 -0.067 0.000 0.949 66 S CB -0.225 62.956 63.200 -0.033 0.000 0.774 66 S HN 0.552 nan 8.310 nan 0.000 0.510 67 R N -0.115 120.315 120.500 -0.117 0.000 2.508 67 R HA 0.581 4.750 4.340 -0.286 0.000 0.300 67 R C 0.076 176.275 176.300 -0.169 0.000 0.970 67 R CA -0.211 55.819 56.100 -0.116 0.000 1.102 67 R CB 0.080 30.335 30.300 -0.076 0.000 1.246 67 R HN 0.419 nan 8.270 nan 0.000 0.539 68 I N -0.003 120.403 120.570 -0.273 0.000 2.693 68 I HA 0.504 4.503 4.170 -0.286 0.000 0.303 68 I C -1.122 174.715 176.117 -0.467 0.000 1.025 68 I CA -0.949 60.140 61.300 -0.352 0.000 1.086 68 I CB 2.294 40.059 38.000 -0.392 0.000 1.268 68 I HN 0.071 nan 8.210 nan 0.000 0.440 69 S N 6.627 122.156 115.700 -0.286 0.000 2.572 69 S HA 0.622 4.920 4.470 -0.286 0.000 0.274 69 S C -1.197 173.453 174.600 0.082 0.000 1.150 69 S CA -0.570 57.559 58.200 -0.118 0.000 0.944 69 S CB 1.100 64.268 63.200 -0.054 0.000 1.071 69 S HN 0.454 nan 8.310 nan 0.000 0.479 70 I N 4.325 125.092 120.570 0.328 0.000 2.436 70 I HA 0.475 4.473 4.170 -0.286 0.000 0.289 70 I C 0.206 176.550 176.117 0.379 0.000 1.010 70 I CA -0.394 61.153 61.300 0.411 0.000 1.098 70 I CB 2.246 40.578 38.000 0.552 0.000 1.266 70 I HN 0.765 nan 8.210 nan 0.000 0.434 71 T N 3.207 118.012 114.554 0.418 0.000 2.831 71 T HA 0.819 4.998 4.350 -0.286 0.000 0.287 71 T C -0.571 174.423 174.700 0.490 0.000 1.070 71 T CA -1.012 61.321 62.100 0.388 0.000 1.010 71 T CB 2.411 71.471 68.868 0.320 0.000 1.264 71 T HN 0.770 nan 8.240 nan 0.000 0.532 72 R N -0.503 120.235 120.500 0.397 0.000 2.764 72 R HA 0.711 4.879 4.340 -0.286 0.000 0.270 72 R C -2.066 174.428 176.300 0.322 0.000 1.014 72 R CA -0.894 55.386 56.100 0.300 0.000 0.904 72 R CB 1.547 31.933 30.300 0.143 0.000 1.236 72 R HN 0.598 nan 8.270 nan 0.000 0.466 73 D N 1.318 121.857 120.400 0.232 0.000 2.389 73 D HA 0.094 4.563 4.640 -0.286 0.000 0.256 73 D C 0.506 176.851 176.300 0.075 0.000 1.239 73 D CA -0.355 53.769 54.000 0.206 0.000 0.925 73 D CB 1.881 42.877 40.800 0.327 0.000 1.145 73 D HN 0.701 nan 8.370 nan 0.000 0.542 74 T N -0.356 114.227 114.554 0.048 0.000 2.962 74 T HA -0.159 4.019 4.350 -0.286 0.000 0.270 74 T C 1.736 176.435 174.700 -0.000 0.000 1.088 74 T CA 1.433 63.534 62.100 0.002 0.000 1.127 74 T CB -0.067 68.805 68.868 0.005 0.000 0.883 74 T HN 0.241 nan 8.240 nan 0.000 0.493 75 S N 1.513 117.226 115.700 0.022 0.000 2.436 75 S HA 0.094 4.393 4.470 -0.286 0.000 0.228 75 S C 1.844 176.451 174.600 0.012 0.000 1.014 75 S CA 0.140 58.349 58.200 0.016 0.000 0.950 75 S CB -0.276 62.940 63.200 0.025 0.000 0.784 75 S HN 0.604 nan 8.310 nan 0.000 0.504 76 K N 0.606 121.020 120.400 0.024 0.000 2.353 76 K HA 0.264 4.412 4.320 -0.286 0.000 0.195 76 K C -0.024 176.564 176.600 -0.020 0.000 1.031 76 K CA 0.137 56.434 56.287 0.017 0.000 1.079 76 K CB -0.000 32.534 32.500 0.057 0.000 0.857 76 K HN 0.308 nan 8.250 nan 0.000 0.535 77 N N 2.418 121.092 118.700 -0.043 0.000 2.756 77 N HA -0.174 4.395 4.740 -0.286 0.000 0.248 77 N C -1.503 173.935 175.510 -0.119 0.000 1.062 77 N CA 0.747 53.741 53.050 -0.094 0.000 0.696 77 N CB -0.795 37.639 38.487 -0.089 0.000 0.946 77 N HN 0.312 nan 8.380 nan 0.000 0.548 78 Q N -0.101 119.614 119.800 -0.142 0.000 2.423 78 Q HA 0.664 4.832 4.340 -0.286 0.000 0.278 78 Q C -0.673 175.090 176.000 -0.396 0.000 1.097 78 Q CA -0.964 54.664 55.803 -0.292 0.000 0.809 78 Q CB 1.559 30.066 28.738 -0.384 0.000 1.391 78 Q HN 0.299 nan 8.270 nan 0.000 0.428 79 F N -0.981 118.593 119.950 -0.627 0.000 2.577 79 F HA 0.835 5.191 4.527 -0.284 0.000 0.318 79 F C -1.386 174.143 175.800 -0.451 0.000 1.065 79 F CA -1.263 56.446 58.000 -0.486 0.000 0.929 79 F CB 0.964 39.899 39.000 -0.108 0.000 1.237 79 F HN 0.345 nan 8.300 nan 0.000 0.468 80 F N 1.770 121.976 119.950 0.426 0.000 2.611 80 F HA 0.723 5.081 4.527 -0.283 0.000 0.324 80 F C -0.905 175.036 175.800 0.235 0.000 1.061 80 F CA -1.170 57.000 58.000 0.283 0.000 0.954 80 F CB 2.098 41.162 39.000 0.107 0.000 1.301 80 F HN 0.708 nan 8.300 nan 0.000 0.482 81 L N 1.857 123.072 121.223 -0.014 0.000 2.410 81 L HA 0.549 4.718 4.340 -0.286 0.000 0.270 81 L C -1.489 175.203 176.870 -0.296 0.000 0.983 81 L CA -0.418 54.187 54.840 -0.392 0.000 0.822 81 L CB 1.998 43.236 42.059 -1.368 0.000 1.285 81 L HN 0.807 nan 8.230 nan 0.000 0.409 82 Q N 4.331 124.014 119.800 -0.195 0.000 2.330 82 Q HA 0.482 4.650 4.340 -0.286 0.000 0.269 82 Q C -2.013 173.872 176.000 -0.192 0.000 1.022 82 Q CA -0.755 54.938 55.803 -0.183 0.000 0.796 82 Q CB 2.333 30.999 28.738 -0.119 0.000 1.271 82 Q HN 0.635 nan 8.270 nan 0.000 0.450 83 L N 4.725 125.829 121.223 -0.198 0.000 2.342 83 L HA 0.516 4.685 4.340 -0.286 0.000 0.276 83 L C -1.253 175.545 176.870 -0.121 0.000 0.997 83 L CA -0.300 54.445 54.840 -0.158 0.000 0.838 83 L CB 1.345 43.311 42.059 -0.154 0.000 1.224 83 L HN 0.649 nan 8.230 nan 0.000 0.416 84 N N 2.230 120.870 118.700 -0.100 0.000 2.463 84 N HA 0.261 4.830 4.740 -0.286 0.000 0.270 84 N C 0.077 175.554 175.510 -0.054 0.000 1.205 84 N CA -0.145 52.859 53.050 -0.077 0.000 0.974 84 N CB 1.133 39.577 38.487 -0.071 0.000 1.197 84 N HN 0.583 nan 8.380 nan 0.000 0.504 85 S N -1.105 114.569 115.700 -0.043 0.000 3.524 85 S HA -0.125 4.174 4.470 -0.286 0.000 0.377 85 S C 0.456 175.046 174.600 -0.017 0.000 0.949 85 S CA 0.331 58.515 58.200 -0.027 0.000 1.264 85 S CB -1.853 61.333 63.200 -0.023 0.000 0.918 85 S HN 0.527 nan 8.310 nan 0.000 0.517 86 V N -0.133 119.770 119.914 -0.018 0.000 2.843 86 V HA 0.765 4.714 4.120 -0.286 0.000 0.305 86 V C 0.742 176.846 176.094 0.017 0.000 1.065 86 V CA 0.247 62.548 62.300 0.002 0.000 1.116 86 V CB 1.359 33.178 31.823 -0.007 0.000 0.968 86 V HN 0.733 nan 8.190 nan 0.000 0.487 87 T N -0.597 113.979 114.554 0.037 0.000 2.910 87 T HA 0.357 4.536 4.350 -0.286 0.000 0.287 87 T C 0.965 175.702 174.700 0.062 0.000 1.050 87 T CA 0.191 62.315 62.100 0.040 0.000 1.011 87 T CB 1.264 70.152 68.868 0.033 0.000 1.195 87 T HN 0.902 nan 8.240 nan 0.000 0.540 88 T N -0.382 114.208 114.554 0.060 0.000 2.897 88 T HA -0.104 4.074 4.350 -0.286 0.000 0.271 88 T C 0.929 175.686 174.700 0.095 0.000 1.084 88 T CA 2.068 64.216 62.100 0.079 0.000 1.123 88 T CB -1.170 67.739 68.868 0.068 0.000 0.865 88 T HN 0.677 nan 8.240 nan 0.000 0.496 89 D N 0.891 121.338 120.400 0.078 0.000 2.348 89 D HA -0.007 4.462 4.640 -0.286 0.000 0.216 89 D C 1.382 177.789 176.300 0.178 0.000 0.970 89 D CA 0.582 54.628 54.000 0.077 0.000 0.889 89 D CB -0.046 40.766 40.800 0.019 0.000 0.912 89 D HN 0.455 nan 8.370 nan 0.000 0.524 90 D N -0.078 120.438 120.400 0.193 0.000 2.339 90 D HA 0.001 4.470 4.640 -0.286 0.000 0.217 90 D C 0.039 176.520 176.300 0.301 0.000 1.050 90 D CA 0.323 54.490 54.000 0.278 0.000 0.856 90 D CB 0.125 41.047 40.800 0.203 0.000 0.922 90 D HN 0.052 nan 8.370 nan 0.000 0.518 91 T N 1.479 116.180 114.554 0.245 0.000 2.867 91 T HA 0.418 4.597 4.350 -0.286 0.000 0.297 91 T C 0.234 175.062 174.700 0.212 0.000 0.989 91 T CA 0.079 62.306 62.100 0.212 0.000 1.159 91 T CB 0.925 69.895 68.868 0.170 0.000 0.928 91 T HN 0.164 nan 8.240 nan 0.000 0.538 92 A N 3.237 126.140 122.820 0.138 0.000 2.490 92 A HA 0.622 4.770 4.320 -0.286 0.000 0.292 92 A C -0.483 177.036 177.584 -0.109 0.000 1.047 92 A CA -0.991 50.985 52.037 -0.102 0.000 0.632 92 A CB 0.798 19.474 19.000 -0.541 0.000 1.323 92 A HN 0.540 nan 8.150 nan 0.000 0.448 93 T N 1.449 115.857 114.554 -0.244 0.000 2.744 93 T HA 0.569 4.747 4.350 -0.286 0.000 0.291 93 T C -1.257 173.209 174.700 -0.390 0.000 0.957 93 T CA 0.528 62.488 62.100 -0.233 0.000 1.002 93 T CB -0.142 68.577 68.868 -0.248 0.000 0.919 93 T HN 0.325 nan 8.240 nan 0.000 0.468 94 Y N 2.498 122.655 120.300 -0.239 0.000 2.330 94 Y HA 0.501 4.880 4.550 -0.285 0.000 0.336 94 Y C -0.317 175.555 175.900 -0.047 0.000 1.036 94 Y CA -0.876 57.186 58.100 -0.063 0.000 1.125 94 Y CB 0.889 39.342 38.460 -0.011 0.000 1.194 94 Y HN 0.581 nan 8.280 nan 0.000 0.469 95 Y N 1.472 121.981 120.300 0.348 0.000 2.462 95 Y HA 0.561 4.944 4.550 -0.278 0.000 0.346 95 Y C -0.127 175.819 175.900 0.077 0.000 0.976 95 Y CA -1.384 56.868 58.100 0.254 0.000 1.044 95 Y CB 1.446 40.093 38.460 0.311 0.000 1.230 95 Y HN 0.676 nan 8.280 nan 0.000 0.455 96 c N 0.754 119.321 118.600 -0.054 0.000 2.391 96 c HA 1.031 5.430 4.570 -0.286 0.000 0.339 96 c C 0.004 173.976 174.090 -0.196 0.000 1.205 96 c CA -0.746 55.292 56.329 -0.485 0.000 1.937 96 c CB 0.273 42.164 42.510 -1.033 0.000 2.341 96 c HN 1.019 nan 8.230 nan 0.000 0.516 97 A N 2.312 124.995 122.820 -0.228 0.000 2.609 97 A HA 0.879 5.028 4.320 -0.286 0.000 0.291 97 A C -1.036 176.430 177.584 -0.197 0.000 1.096 97 A CA -0.626 51.212 52.037 -0.333 0.000 0.684 97 A CB 1.428 19.834 19.000 -0.991 0.000 1.282 97 A HN 0.999 nan 8.150 nan 0.000 0.412 98 R N 0.609 120.959 120.500 -0.249 0.000 2.445 98 R HA 0.668 4.837 4.340 -0.286 0.000 0.308 98 R C -0.256 175.825 176.300 -0.365 0.000 0.961 98 R CA 0.502 56.281 56.100 -0.536 0.000 0.862 98 R CB 1.491 31.291 30.300 -0.833 0.000 1.144 98 R HN 1.850 nan 8.270 nan 0.000 0.447 99 G N 0.762 109.321 108.800 -0.401 0.000 2.328 99 G HA2 0.291 4.079 3.960 -0.286 0.000 0.299 99 G HA3 0.291 4.079 3.960 -0.286 0.000 0.299 99 G C -0.628 174.007 174.900 -0.441 0.000 1.435 99 G CA -0.188 44.665 45.100 -0.412 0.000 0.865 99 G HN 0.654 nan 8.290 nan 0.000 0.601 100 G N -1.389 107.131 108.800 -0.467 0.000 2.621 100 G HA2 0.407 4.196 3.960 -0.286 0.000 0.209 100 G HA3 0.407 4.196 3.960 -0.286 0.000 0.209 100 G C 1.517 176.132 174.900 -0.474 0.000 1.379 100 G CA 1.855 46.721 45.100 -0.391 0.000 0.766 100 G HN 1.660 nan 8.290 nan 0.000 0.599 101 T N -1.930 112.376 114.554 -0.413 0.000 3.040 101 T HA 0.494 4.673 4.350 -0.286 0.000 0.250 101 T C 0.864 175.295 174.700 -0.447 0.000 1.058 101 T CA 0.723 62.603 62.100 -0.367 0.000 0.988 101 T CB 0.797 69.533 68.868 -0.220 0.000 0.993 101 T HN 0.675 nan 8.240 nan 0.000 0.519 102 G N 0.183 108.625 108.800 -0.597 0.000 2.690 102 G HA2 0.583 4.372 3.960 -0.286 0.000 0.293 102 G HA3 0.583 4.372 3.960 -0.286 0.000 0.293 102 G C -1.782 172.670 174.900 -0.747 0.000 1.399 102 G CA -1.056 43.733 45.100 -0.518 0.000 0.890 102 G HN 0.202 nan 8.290 nan 0.000 0.485 103 F N 1.703 121.605 119.950 -0.080 0.000 2.434 103 F HA 0.355 4.832 4.527 -0.083 0.000 0.367 103 F C -1.220 174.540 175.800 -0.066 0.000 1.093 103 F CA -1.808 56.088 58.000 -0.174 0.000 1.085 103 F CB 2.686 41.469 39.000 -0.363 0.000 1.322 103 F HN 0.299 nan 8.300 nan 0.000 0.452 104 P HA -0.053 nan 4.420 nan 0.000 0.227 104 P C -0.589 176.432 177.300 -0.465 0.000 1.161 104 P CA 0.952 63.853 63.100 -0.331 0.000 0.788 104 P CB 0.395 31.750 31.700 -0.574 0.000 0.822 105 Y N -0.994 119.311 120.300 0.008 0.000 2.361 105 Y HA 0.434 4.814 4.550 -0.282 0.000 0.337 105 Y C -0.326 175.591 175.900 0.027 0.000 0.965 105 Y CA -0.813 57.311 58.100 0.040 0.000 1.091 105 Y CB 0.976 39.375 38.460 -0.101 0.000 1.182 105 Y HN -0.149 nan 8.280 nan 0.000 0.450 106 W N 0.965 122.325 121.300 0.100 0.000 2.864 106 W HA 0.728 5.211 4.660 -0.294 0.000 0.343 106 W C 0.431 177.010 176.519 0.099 0.000 1.109 106 W CA -1.215 56.158 57.345 0.046 0.000 1.192 106 W CB 1.422 30.834 29.460 -0.081 0.000 1.426 106 W HN 0.684 nan 8.180 nan 0.000 0.529 107 G N -0.291 108.724 108.800 0.359 0.000 2.535 107 G HA2 0.377 4.165 3.960 -0.286 0.000 0.282 107 G HA3 0.377 4.165 3.960 -0.286 0.000 0.282 107 G C 0.708 175.817 174.900 0.350 0.000 1.350 107 G CA 0.137 45.398 45.100 0.268 0.000 1.039 107 G HN 0.505 nan 8.290 nan 0.000 0.509 108 T N -2.917 111.779 114.554 0.237 0.000 3.067 108 T HA 0.416 4.595 4.350 -0.286 0.000 0.257 108 T C 1.238 176.061 174.700 0.206 0.000 1.105 108 T CA 0.925 63.154 62.100 0.215 0.000 1.104 108 T CB -0.325 68.607 68.868 0.108 0.000 0.925 108 T HN 2.226 nan 8.240 nan 0.000 0.498 109 G N 0.057 108.916 108.800 0.098 0.000 2.721 109 G HA2 0.113 3.902 3.960 -0.286 0.000 0.686 109 G HA3 0.113 3.902 3.960 -0.286 0.000 0.686 109 G C -0.517 174.274 174.900 -0.182 0.000 1.236 109 G CA -0.422 44.473 45.100 -0.341 0.000 0.786 109 G HN 0.642 nan 8.290 nan 0.000 0.616 110 T N 0.553 115.012 114.554 -0.159 0.000 2.879 110 T HA 0.559 4.738 4.350 -0.286 0.000 0.290 110 T C 0.063 174.733 174.700 -0.050 0.000 0.993 110 T CA -0.478 61.581 62.100 -0.069 0.000 0.975 110 T CB 1.099 69.959 68.868 -0.014 0.000 0.981 110 T HN 0.915 nan 8.240 nan 0.000 0.439 111 N N 3.410 122.073 118.700 -0.062 0.000 2.458 111 N HA 0.425 4.993 4.740 -0.286 0.000 0.270 111 N C -1.053 174.447 175.510 -0.016 0.000 1.102 111 N CA -0.112 52.916 53.050 -0.037 0.000 0.967 111 N CB 0.826 39.271 38.487 -0.070 0.000 1.078 111 N HN 0.367 nan 8.380 nan 0.000 0.471 112 V N 2.893 122.841 119.914 0.057 0.000 2.444 112 V HA 0.400 4.348 4.120 -0.286 0.000 0.294 112 V C -0.177 175.945 176.094 0.047 0.000 1.022 112 V CA -0.690 61.621 62.300 0.018 0.000 0.850 112 V CB 1.655 33.458 31.823 -0.033 0.000 0.992 112 V HN 0.684 nan 8.190 nan 0.000 0.426 113 T N 4.446 119.000 114.554 0.001 0.000 2.771 113 T HA 0.498 4.676 4.350 -0.286 0.000 0.281 113 T C -0.274 174.463 174.700 0.062 0.000 0.982 113 T CA -0.340 61.780 62.100 0.033 0.000 0.978 113 T CB 1.561 70.407 68.868 -0.037 0.000 0.930 113 T HN 0.330 nan 8.240 nan 0.000 0.447 114 V N 3.616 123.588 119.914 0.098 0.000 2.333 114 V HA 0.693 4.642 4.120 -0.286 0.000 0.274 114 V C 0.170 176.338 176.094 0.125 0.000 1.028 114 V CA -0.279 62.075 62.300 0.089 0.000 0.851 114 V CB 0.863 32.734 31.823 0.080 0.000 1.000 114 V HN 0.938 nan 8.190 nan 0.000 0.456 115 S N 3.580 119.363 115.700 0.139 0.000 2.565 115 S HA 0.704 5.002 4.470 -0.286 0.000 0.269 115 S C 0.552 175.227 174.600 0.125 0.000 1.153 115 S CA 0.247 58.548 58.200 0.168 0.000 0.835 115 S CB 2.082 65.483 63.200 0.334 0.000 1.122 115 S HN 0.836 nan 8.310 nan 0.000 0.462 116 A N 1.726 124.592 122.820 0.078 0.000 2.132 116 A HA 0.689 4.837 4.320 -0.286 0.000 0.213 116 A C 1.217 178.821 177.584 0.035 0.000 1.154 116 A CA 0.799 52.863 52.037 0.044 0.000 0.753 116 A CB -0.889 18.120 19.000 0.016 0.000 0.826 116 A HN 1.364 nan 8.150 nan 0.000 0.469 117 A N 0.552 123.383 122.820 0.017 0.000 2.409 117 A HA 0.494 4.643 4.320 -0.286 0.000 0.246 117 A C 0.859 178.493 177.584 0.084 0.000 1.099 117 A CA 0.412 52.416 52.037 -0.055 0.000 0.789 117 A CB -0.107 18.663 19.000 -0.384 0.000 1.053 117 A HN 1.010 nan 8.150 nan 0.000 0.503 118 S N -0.385 115.355 115.700 0.068 0.000 2.690 118 S HA 0.601 4.899 4.470 -0.286 0.000 0.291 118 S C 0.069 174.819 174.600 0.250 0.000 1.138 118 S CA -0.391 57.891 58.200 0.136 0.000 1.013 118 S CB 0.966 64.212 63.200 0.076 0.000 1.053 118 S HN 0.726 nan 8.310 nan 0.000 0.539 119 T N 2.542 117.236 114.554 0.233 0.000 2.930 119 T HA 0.414 4.592 4.350 -0.286 0.000 0.306 119 T C -0.302 174.549 174.700 0.253 0.000 1.045 119 T CA 0.126 62.399 62.100 0.287 0.000 1.134 119 T CB 0.414 69.396 68.868 0.190 0.000 0.961 119 T HN 0.722 nan 8.240 nan 0.000 0.545 120 T N 2.505 117.245 114.554 0.310 0.000 2.937 120 T HA 0.595 4.774 4.350 -0.286 0.000 0.297 120 T C 0.089 174.879 174.700 0.149 0.000 0.991 120 T CA -0.646 61.574 62.100 0.201 0.000 0.990 120 T CB 1.336 70.307 68.868 0.173 0.000 0.991 120 T HN 0.782 nan 8.240 nan 0.000 0.440 121 A N 4.935 127.809 122.820 0.090 0.000 2.406 121 A HA 0.647 4.795 4.320 -0.286 0.000 0.243 121 A C -2.307 175.233 177.584 -0.073 0.000 1.082 121 A CA -1.080 50.950 52.037 -0.011 0.000 0.786 121 A CB -0.315 18.704 19.000 0.032 0.000 1.029 121 A HN 0.469 nan 8.150 nan 0.000 0.495 122 P HA 0.227 nan 4.420 nan 0.000 0.272 122 P C -0.503 176.718 177.300 -0.133 0.000 1.230 122 P CA 0.195 63.228 63.100 -0.110 0.000 0.788 122 P CB 0.865 32.441 31.700 -0.207 0.000 0.949 123 S N 0.531 116.125 115.700 -0.177 0.000 2.473 123 S HA 0.470 4.768 4.470 -0.286 0.000 0.307 123 S C -0.651 173.556 174.600 -0.656 0.000 1.094 123 S CA -0.524 57.426 58.200 -0.417 0.000 1.070 123 S CB 0.814 63.779 63.200 -0.391 0.000 1.019 123 S HN 0.063 nan 8.310 nan 0.000 0.480 124 V N 4.622 124.110 119.914 -0.710 0.000 2.448 124 V HA 0.566 4.515 4.120 -0.286 0.000 0.295 124 V C -1.046 174.683 176.094 -0.609 0.000 1.025 124 V CA -0.543 61.439 62.300 -0.530 0.000 0.859 124 V CB 0.698 32.354 31.823 -0.277 0.000 0.988 124 V HN 0.805 nan 8.190 nan 0.000 0.431 125 F N 5.799 125.760 119.950 0.018 0.000 2.520 125 F HA 0.608 4.964 4.527 -0.285 0.000 0.322 125 F C -2.165 173.657 175.800 0.037 0.000 1.103 125 F CA -2.566 55.450 58.000 0.027 0.000 0.926 125 F CB 2.526 41.545 39.000 0.032 0.000 1.154 125 F HN 0.300 nan 8.300 nan 0.000 0.453 126 P HA 0.237 nan 4.420 nan 0.000 0.278 126 P C -1.093 176.298 177.300 0.151 0.000 1.238 126 P CA -0.226 62.973 63.100 0.166 0.000 0.794 126 P CB 1.620 33.410 31.700 0.150 0.000 0.955 127 L N 2.747 124.044 121.223 0.124 0.000 2.324 127 L HA 0.396 4.564 4.340 -0.286 0.000 0.274 127 L C -0.258 176.623 176.870 0.018 0.000 1.012 127 L CA -0.866 54.019 54.840 0.075 0.000 0.859 127 L CB 1.596 43.699 42.059 0.073 0.000 1.224 127 L HN 0.084 nan 8.230 nan 0.000 0.429 128 V N 3.626 123.555 119.914 0.025 0.000 2.495 128 V HA 0.429 4.377 4.120 -0.286 0.000 0.298 128 V C -2.017 174.081 176.094 0.006 0.000 1.031 128 V CA -1.878 60.423 62.300 0.001 0.000 0.871 128 V CB 1.796 33.688 31.823 0.115 0.000 0.988 128 V HN 0.557 nan 8.190 nan 0.000 0.432 129 P HA 0.087 nan 4.420 nan 0.000 0.265 129 P C 1.060 178.391 177.300 0.052 0.000 1.187 129 P CA 0.140 63.242 63.100 0.003 0.000 0.766 129 P CB 0.548 32.244 31.700 -0.007 0.000 0.820 130 G N 1.445 110.267 108.800 0.037 0.000 2.959 130 G HA2 -0.097 3.692 3.960 -0.286 0.000 0.203 130 G HA3 -0.097 3.692 3.960 -0.286 0.000 0.203 130 G C 1.041 175.972 174.900 0.053 0.000 1.176 130 G CA 0.743 45.868 45.100 0.042 0.000 0.860 130 G HN 0.661 nan 8.290 nan 0.000 0.507 131 S N -1.744 114.001 115.700 0.075 0.000 2.115 131 S HA -0.355 3.944 4.470 -0.286 0.000 0.227 131 S C 1.799 176.433 174.600 0.057 0.000 1.127 131 S CA 1.587 59.836 58.200 0.082 0.000 1.645 131 S CB -1.609 61.634 63.200 0.072 0.000 2.159 131 S HN 1.620 nan 8.310 nan 0.000 0.584 132 A N 0.966 123.811 122.820 0.042 0.000 2.223 132 A HA 0.420 4.569 4.320 -0.286 0.000 0.222 132 A C 0.596 178.197 177.584 0.028 0.000 1.317 132 A CA 1.103 53.158 52.037 0.030 0.000 0.985 132 A CB -0.735 18.278 19.000 0.023 0.000 0.858 132 A HN 0.605 nan 8.150 nan 0.000 0.496 133 T N 1.470 116.046 114.554 0.037 0.000 3.029 133 T HA 0.449 4.628 4.350 -0.286 0.000 0.346 133 T C 0.390 175.111 174.700 0.036 0.000 1.211 133 T CA 0.297 62.416 62.100 0.032 0.000 1.009 133 T CB 0.908 69.795 68.868 0.032 0.000 1.084 133 T HN 0.398 nan 8.240 nan 0.000 0.536 134 A N 2.109 124.945 122.820 0.026 0.000 3.260 134 A HA 0.645 4.794 4.320 -0.286 0.000 0.268 134 A C 1.520 179.116 177.584 0.020 0.000 1.491 134 A CA -0.489 51.563 52.037 0.025 0.000 1.181 134 A CB -0.512 18.500 19.000 0.020 0.000 1.137 134 A HN 0.812 nan 8.150 nan 0.000 0.642 135 A N -0.536 122.297 122.820 0.022 0.000 2.343 135 A HA 0.569 4.718 4.320 -0.286 0.000 0.223 135 A C 1.645 179.241 177.584 0.019 0.000 1.214 135 A CA 1.216 53.263 52.037 0.016 0.000 0.900 135 A CB -0.486 18.520 19.000 0.010 0.000 0.942 135 A HN 2.108 nan 8.150 nan 0.000 0.507 136 A N 0.087 122.925 122.820 0.030 0.000 5.149 136 A HA -0.457 3.691 4.320 -0.286 0.000 0.344 136 A C 2.501 180.103 177.584 0.031 0.000 1.715 136 A CA 3.790 55.848 52.037 0.034 0.000 0.700 136 A CB -2.373 16.642 19.000 0.025 0.000 1.461 136 A HN 2.099 nan 8.150 nan 0.000 0.399 137 S N -0.543 115.170 115.700 0.021 0.000 2.456 137 S HA -0.122 4.176 4.470 -0.286 0.000 0.359 137 S C 1.226 175.835 174.600 0.014 0.000 1.227 137 S CA 3.189 61.397 58.200 0.015 0.000 1.598 137 S CB -1.671 61.533 63.200 0.007 0.000 1.444 137 S HN 2.702 nan 8.310 nan 0.000 0.483 138 A N 1.234 124.058 122.820 0.005 0.000 2.350 138 A HA 0.759 4.908 4.320 -0.286 0.000 0.324 138 A C -0.609 176.968 177.584 -0.012 0.000 1.118 138 A CA -0.445 51.587 52.037 -0.008 0.000 0.783 138 A CB 2.045 21.030 19.000 -0.025 0.000 1.236 138 A HN 0.947 nan 8.150 nan 0.000 0.457 139 V N 1.145 121.040 119.914 -0.033 0.000 2.709 139 V HA 0.590 4.538 4.120 -0.286 0.000 0.308 139 V C -0.207 175.787 176.094 -0.167 0.000 1.062 139 V CA -0.464 61.795 62.300 -0.068 0.000 0.901 139 V CB 2.075 33.893 31.823 -0.008 0.000 1.003 139 V HN 0.902 nan 8.190 nan 0.000 0.425 140 T N 6.260 120.696 114.554 -0.196 0.000 2.772 140 T HA 0.641 4.819 4.350 -0.286 0.000 0.288 140 T C -0.560 173.952 174.700 -0.312 0.000 0.994 140 T CA -0.376 61.582 62.100 -0.237 0.000 0.951 140 T CB 0.762 69.535 68.868 -0.159 0.000 0.933 140 T HN 0.238 nan 8.240 nan 0.000 0.447 141 L N 2.142 123.121 121.223 -0.407 0.000 2.304 141 L HA 0.983 5.151 4.340 -0.286 0.000 0.268 141 L C 0.753 177.474 176.870 -0.249 0.000 1.010 141 L CA -0.545 54.055 54.840 -0.401 0.000 0.813 141 L CB 1.376 43.103 42.059 -0.553 0.000 1.315 141 L HN 0.847 nan 8.230 nan 0.000 0.445 142 G N -0.704 108.100 108.800 0.006 0.000 2.559 142 G HA2 0.511 4.300 3.960 -0.286 0.000 0.291 142 G HA3 0.511 4.300 3.960 -0.286 0.000 0.291 142 G C -2.227 172.901 174.900 0.381 0.000 1.424 142 G CA -0.316 44.934 45.100 0.251 0.000 0.786 142 G HN 0.586 nan 8.290 nan 0.000 0.485 143 c N -0.145 118.674 118.600 0.365 0.000 2.482 143 c HA 0.676 5.075 4.570 -0.286 0.000 0.317 143 c C -0.499 173.672 174.090 0.135 0.000 1.197 143 c CA -0.600 55.829 56.329 0.167 0.000 1.432 143 c CB 0.706 43.197 42.510 -0.031 0.000 2.062 143 c HN 0.789 nan 8.230 nan 0.000 0.471 144 L N 5.022 126.324 121.223 0.131 0.000 2.272 144 L HA 0.726 4.894 4.340 -0.286 0.000 0.289 144 L C -0.613 176.309 176.870 0.087 0.000 1.032 144 L CA 0.201 55.130 54.840 0.148 0.000 0.810 144 L CB 1.132 43.327 42.059 0.226 0.000 1.205 144 L HN 0.512 nan 8.230 nan 0.000 0.422 145 V N 6.211 126.177 119.914 0.086 0.000 2.334 145 V HA 0.545 4.494 4.120 -0.286 0.000 0.281 145 V C -0.148 176.058 176.094 0.187 0.000 1.016 145 V CA -0.626 61.707 62.300 0.056 0.000 0.832 145 V CB 0.884 32.719 31.823 0.019 0.000 0.999 145 V HN 0.861 nan 8.190 nan 0.000 0.439 146 K N 2.425 122.912 120.400 0.145 0.000 2.480 146 K HA 0.823 4.972 4.320 -0.286 0.000 0.258 146 K C 0.446 177.130 176.600 0.141 0.000 0.990 146 K CA -0.369 56.023 56.287 0.175 0.000 0.857 146 K CB 2.164 34.767 32.500 0.172 0.000 1.384 146 K HN 0.935 nan 8.250 nan 0.000 0.446 147 G N 0.817 109.658 108.800 0.068 0.000 2.198 147 G HA2 -0.276 3.512 3.960 -0.286 0.000 0.257 147 G HA3 -0.276 3.512 3.960 -0.286 0.000 0.257 147 G C -0.603 174.344 174.900 0.078 0.000 1.042 147 G CA 0.942 46.068 45.100 0.044 0.000 0.791 147 G HN 0.770 nan 8.290 nan 0.000 0.502 148 Y N -1.967 118.362 120.300 0.048 0.000 2.496 148 Y HA 0.874 5.252 4.550 -0.286 0.000 0.331 148 Y C -0.465 175.591 175.900 0.261 0.000 1.140 148 Y CA -3.146 54.946 58.100 -0.013 0.000 1.166 148 Y CB 1.477 39.747 38.460 -0.317 0.000 1.249 148 Y HN 0.474 nan 8.280 nan 0.000 0.479 149 F N 3.714 123.841 119.950 0.294 0.000 2.639 149 F HA 0.586 4.942 4.527 -0.285 0.000 0.320 149 F C -3.091 172.961 175.800 0.420 0.000 1.128 149 F CA -1.942 56.279 58.000 0.368 0.000 1.037 149 F CB 2.214 41.339 39.000 0.207 0.000 1.288 149 F HN 0.480 nan 8.300 nan 0.000 0.463 150 P HA 0.274 nan 4.420 nan 0.000 0.301 150 P C -1.008 176.223 177.300 -0.116 0.000 1.309 150 P CA -0.303 62.314 63.100 -0.806 0.000 0.782 150 P CB 1.352 32.478 31.700 -0.956 0.000 1.282 151 E N 0.199 120.200 120.200 -0.332 0.000 2.392 151 E HA 0.233 4.412 4.350 -0.286 0.000 0.256 151 E C -1.780 174.727 176.600 -0.154 0.000 1.145 151 E CA -0.913 55.357 56.400 -0.216 0.000 0.929 151 E CB -0.085 29.361 29.700 -0.423 0.000 0.998 151 E HN 0.448 nan 8.360 nan 0.000 0.442 152 P HA 0.344 nan 4.420 nan 0.000 0.310 152 P C -1.039 176.190 177.300 -0.119 0.000 1.292 152 P CA -0.592 62.449 63.100 -0.097 0.000 0.861 152 P CB 1.417 33.059 31.700 -0.097 0.000 1.337 153 V N -4.321 115.475 119.914 -0.196 0.000 2.823 153 V HA 0.729 4.678 4.120 -0.286 0.000 0.312 153 V C -0.510 175.487 176.094 -0.163 0.000 1.072 153 V CA -0.479 61.662 62.300 -0.265 0.000 0.937 153 V CB 1.415 32.891 31.823 -0.577 0.000 1.013 153 V HN 0.461 nan 8.190 nan 0.000 0.430 154 T N 3.227 117.696 114.554 -0.140 0.000 2.797 154 T HA 0.695 4.874 4.350 -0.286 0.000 0.279 154 T C -0.570 174.056 174.700 -0.124 0.000 0.991 154 T CA -0.326 61.712 62.100 -0.103 0.000 0.979 154 T CB 1.471 70.289 68.868 -0.084 0.000 0.943 154 T HN 0.748 nan 8.240 nan 0.000 0.444 155 V N 2.721 122.572 119.914 -0.104 0.000 2.483 155 V HA 0.836 4.785 4.120 -0.286 0.000 0.297 155 V C -0.099 175.911 176.094 -0.139 0.000 1.027 155 V CA -0.766 61.438 62.300 -0.160 0.000 0.855 155 V CB 1.379 33.125 31.823 -0.128 0.000 0.995 155 V HN 1.074 nan 8.190 nan 0.000 0.424 156 A N 4.028 126.708 122.820 -0.234 0.000 2.423 156 A HA 0.936 5.085 4.320 -0.286 0.000 0.304 156 A C -1.918 175.479 177.584 -0.312 0.000 1.104 156 A CA -0.620 51.337 52.037 -0.133 0.000 0.757 156 A CB 1.360 20.320 19.000 -0.065 0.000 1.313 156 A HN 0.769 nan 8.150 nan 0.000 0.423 157 W N 0.784 122.080 121.300 -0.007 0.000 2.532 157 W HA 0.509 4.997 4.660 -0.286 0.000 0.321 157 W C -0.027 176.495 176.519 0.005 0.000 1.037 157 W CA 0.021 57.364 57.345 -0.003 0.000 1.220 157 W CB 1.091 30.547 29.460 -0.007 0.000 1.361 157 W HN 0.779 nan 8.180 nan 0.000 0.468 158 N N 2.772 121.585 118.700 0.189 0.000 2.727 158 N HA -0.253 4.315 4.740 -0.286 0.000 0.251 158 N C 0.210 175.766 175.510 0.076 0.000 1.040 158 N CA 1.668 54.796 53.050 0.130 0.000 0.712 158 N CB -1.151 37.431 38.487 0.158 0.000 0.912 158 N HN 0.692 nan 8.380 nan 0.000 0.545 159 E N -2.784 117.435 120.200 0.031 0.000 3.799 159 E HA -0.249 3.929 4.350 -0.286 0.000 0.320 159 E C 1.109 177.725 176.600 0.027 0.000 0.760 159 E CA 2.550 58.959 56.400 0.015 0.000 1.153 159 E CB -1.363 28.349 29.700 0.019 0.000 1.589 159 E HN 0.986 nan 8.360 nan 0.000 0.448 160 G N -2.145 106.690 108.800 0.058 0.000 2.229 160 G HA2 -0.162 3.626 3.960 -0.286 0.000 0.189 160 G HA3 -0.162 3.626 3.960 -0.286 0.000 0.189 160 G C 1.025 175.968 174.900 0.073 0.000 1.000 160 G CA 0.705 45.844 45.100 0.065 0.000 0.663 160 G HN 0.893 nan 8.290 nan 0.000 0.493 161 A N -0.230 122.634 122.820 0.074 0.000 1.933 161 A HA 0.418 4.566 4.320 -0.286 0.000 0.218 161 A C 1.380 179.008 177.584 0.073 0.000 1.175 161 A CA 1.418 53.495 52.037 0.065 0.000 0.628 161 A CB -0.071 18.966 19.000 0.062 0.000 0.814 161 A HN 1.020 nan 8.150 nan 0.000 0.444 162 L N 1.446 122.734 121.223 0.108 0.000 2.282 162 L HA 0.231 4.400 4.340 -0.286 0.000 0.287 162 L C 0.919 177.848 176.870 0.098 0.000 1.075 162 L CA 0.126 55.023 54.840 0.095 0.000 0.839 162 L CB 1.072 43.206 42.059 0.125 0.000 1.219 162 L HN 0.412 nan 8.230 nan 0.000 0.434 163 S N 0.113 115.844 115.700 0.053 0.000 2.604 163 S HA 0.101 4.400 4.470 -0.286 0.000 0.235 163 S C 0.608 175.213 174.600 0.010 0.000 1.043 163 S CA -0.308 57.921 58.200 0.048 0.000 0.997 163 S CB 0.506 63.734 63.200 0.047 0.000 0.956 163 S HN 0.481 nan 8.310 nan 0.000 0.535 164 S N 0.799 116.493 115.700 -0.011 0.000 2.525 164 S HA 0.548 4.846 4.470 -0.286 0.000 0.278 164 S C 1.157 175.718 174.600 -0.065 0.000 1.234 164 S CA 0.533 58.716 58.200 -0.028 0.000 1.058 164 S CB 0.408 63.596 63.200 -0.021 0.000 0.983 164 S HN 1.500 nan 8.310 nan 0.000 0.495 165 G N 2.549 111.310 108.800 -0.066 0.000 2.148 165 G HA2 -0.207 3.581 3.960 -0.286 0.000 0.254 165 G HA3 -0.207 3.581 3.960 -0.286 0.000 0.254 165 G C -0.003 174.813 174.900 -0.140 0.000 0.981 165 G CA 0.172 45.214 45.100 -0.097 0.000 0.670 165 G HN 0.986 nan 8.290 nan 0.000 0.528 166 V N 2.131 121.976 119.914 -0.115 0.000 2.461 166 V HA 0.554 4.502 4.120 -0.286 0.000 0.275 166 V C 0.367 176.432 176.094 -0.048 0.000 1.047 166 V CA -0.469 61.757 62.300 -0.123 0.000 0.955 166 V CB 1.507 33.309 31.823 -0.035 0.000 0.988 166 V HN 0.236 nan 8.190 nan 0.000 0.471 167 L N 4.863 126.059 121.223 -0.045 0.000 2.342 167 L HA 0.491 4.660 4.340 -0.286 0.000 0.276 167 L C 0.021 176.917 176.870 0.044 0.000 0.997 167 L CA 0.024 54.862 54.840 -0.003 0.000 0.838 167 L CB 1.613 43.658 42.059 -0.022 0.000 1.224 167 L HN 0.595 nan 8.230 nan 0.000 0.416 168 T N 2.845 117.438 114.554 0.064 0.000 2.788 168 T HA 0.421 4.600 4.350 -0.286 0.000 0.296 168 T C 0.437 175.178 174.700 0.068 0.000 1.009 168 T CA -0.426 61.727 62.100 0.088 0.000 0.949 168 T CB 1.829 70.757 68.868 0.100 0.000 0.946 168 T HN 0.389 nan 8.240 nan 0.000 0.453 169 V N 2.388 122.344 119.914 0.071 0.000 3.051 169 V HA 0.559 4.508 4.120 -0.286 0.000 0.306 169 V C 0.765 176.903 176.094 0.074 0.000 1.083 169 V CA -0.929 61.409 62.300 0.063 0.000 1.104 169 V CB 0.497 32.357 31.823 0.062 0.000 1.027 169 V HN 0.917 nan 8.190 nan 0.000 0.483 170 S N 2.519 118.260 115.700 0.068 0.000 2.585 170 S HA 0.640 4.939 4.470 -0.286 0.000 0.273 170 S C 0.351 175.013 174.600 0.103 0.000 1.339 170 S CA -0.233 58.013 58.200 0.077 0.000 1.028 170 S CB 0.718 63.958 63.200 0.068 0.000 0.906 170 S HN 2.022 nan 8.310 nan 0.000 0.528 171 A N 1.711 124.607 122.820 0.126 0.000 2.425 171 A HA 0.573 4.722 4.320 -0.286 0.000 0.242 171 A C -0.135 177.564 177.584 0.192 0.000 1.077 171 A CA -0.570 51.577 52.037 0.184 0.000 0.781 171 A CB -0.068 19.053 19.000 0.201 0.000 1.020 171 A HN 0.995 nan 8.150 nan 0.000 0.494 172 V N 2.135 122.163 119.914 0.190 0.000 2.789 172 V HA 0.422 4.371 4.120 -0.286 0.000 0.311 172 V C -0.335 175.779 176.094 0.034 0.000 1.073 172 V CA -0.533 61.834 62.300 0.112 0.000 0.921 172 V CB 1.723 33.581 31.823 0.058 0.000 1.009 172 V HN 0.826 nan 8.190 nan 0.000 0.426 173 L N 3.866 125.046 121.223 -0.072 0.000 2.282 173 L HA 0.644 4.813 4.340 -0.286 0.000 0.288 173 L C -0.474 176.282 176.870 -0.190 0.000 1.033 173 L CA -0.120 54.528 54.840 -0.320 0.000 0.807 173 L CB 1.404 43.233 42.059 -0.383 0.000 1.209 173 L HN 0.820 nan 8.230 nan 0.000 0.423 174 Q N 2.952 122.630 119.800 -0.203 0.000 2.292 174 Q HA 0.311 4.480 4.340 -0.286 0.000 0.270 174 Q C 0.459 176.378 176.000 -0.136 0.000 1.024 174 Q CA 0.404 56.131 55.803 -0.126 0.000 0.768 174 Q CB 1.549 30.238 28.738 -0.081 0.000 1.250 174 Q HN 0.958 nan 8.270 nan 0.000 0.447 175 S N 2.360 117.992 115.700 -0.114 0.000 2.557 175 S HA -0.279 4.019 4.470 -0.286 0.000 0.240 175 S C 0.832 175.343 174.600 -0.148 0.000 1.210 175 S CA 1.560 59.695 58.200 -0.109 0.000 2.526 175 S CB -1.878 61.267 63.200 -0.092 0.000 1.373 175 S HN 1.355 nan 8.310 nan 0.000 0.497 176 G N 1.134 109.820 108.800 -0.190 0.000 4.406 176 G HA2 0.508 4.297 3.960 -0.286 0.000 0.212 176 G HA3 0.508 4.297 3.960 -0.286 0.000 0.212 176 G C -0.544 174.192 174.900 -0.274 0.000 0.941 176 G CA 0.147 45.092 45.100 -0.258 0.000 0.821 176 G HN 0.884 nan 8.290 nan 0.000 0.429 177 L N 0.304 121.378 121.223 -0.247 0.000 2.388 177 L HA 0.656 4.825 4.340 -0.286 0.000 0.264 177 L C -0.807 175.853 176.870 -0.350 0.000 0.998 177 L CA -1.407 53.320 54.840 -0.189 0.000 0.817 177 L CB 1.804 43.805 42.059 -0.095 0.000 1.338 177 L HN 0.033 nan 8.230 nan 0.000 0.414 178 Y N -0.252 119.830 120.300 -0.363 0.000 2.403 178 Y HA 0.670 5.049 4.550 -0.285 0.000 0.323 178 Y C 0.369 175.943 175.900 -0.543 0.000 1.226 178 Y CA -0.337 57.436 58.100 -0.546 0.000 1.235 178 Y CB 1.998 39.913 38.460 -0.909 0.000 1.248 178 Y HN 0.416 nan 8.280 nan 0.000 0.489 179 T N 3.673 118.195 114.554 -0.053 0.000 2.916 179 T HA 0.658 4.837 4.350 -0.286 0.000 0.305 179 T C -1.661 173.146 174.700 0.179 0.000 1.119 179 T CA -0.743 61.406 62.100 0.081 0.000 1.008 179 T CB 1.443 70.349 68.868 0.064 0.000 1.129 179 T HN 0.615 nan 8.240 nan 0.000 0.480 180 L N 1.577 122.936 121.223 0.227 0.000 2.582 180 L HA 0.865 5.034 4.340 -0.286 0.000 0.257 180 L C -1.418 175.544 176.870 0.152 0.000 0.974 180 L CA -0.553 54.402 54.840 0.192 0.000 0.851 180 L CB 2.133 44.334 42.059 0.236 0.000 1.424 180 L HN 0.775 nan 8.230 nan 0.000 0.412 181 S N 1.322 117.098 115.700 0.127 0.000 2.536 181 S HA 0.742 5.040 4.470 -0.286 0.000 0.287 181 S C -0.895 173.786 174.600 0.136 0.000 1.101 181 S CA -0.641 57.635 58.200 0.125 0.000 0.950 181 S CB 1.769 65.035 63.200 0.109 0.000 1.056 181 S HN 0.726 nan 8.310 nan 0.000 0.481 182 S N 1.428 117.240 115.700 0.188 0.000 2.502 182 S HA 0.686 4.985 4.470 -0.286 0.000 0.304 182 S C -1.341 173.442 174.600 0.304 0.000 1.097 182 S CA -0.673 57.688 58.200 0.268 0.000 1.045 182 S CB 0.247 63.673 63.200 0.378 0.000 1.019 182 S HN 0.784 nan 8.310 nan 0.000 0.481 183 N N 1.449 120.215 118.700 0.109 0.000 2.240 183 N HA 0.606 5.175 4.740 -0.286 0.000 0.302 183 N C -1.330 173.970 175.510 -0.351 0.000 1.106 183 N CA -0.616 52.377 53.050 -0.095 0.000 0.778 183 N CB 2.101 40.544 38.487 -0.074 0.000 1.431 183 N HN 0.455 nan 8.380 nan 0.000 0.479 184 T N -0.124 114.058 114.554 -0.620 0.000 2.886 184 T HA 0.542 4.721 4.350 -0.286 0.000 0.292 184 T C -1.315 173.116 174.700 -0.449 0.000 1.012 184 T CA -0.420 61.278 62.100 -0.670 0.000 0.982 184 T CB 0.725 68.881 68.868 -1.186 0.000 1.018 184 T HN 0.347 nan 8.240 nan 0.000 0.451 185 T N 4.185 118.559 114.554 -0.300 0.000 2.772 185 T HA 0.616 4.794 4.350 -0.286 0.000 0.288 185 T C -0.035 174.565 174.700 -0.167 0.000 0.994 185 T CA -0.563 61.411 62.100 -0.209 0.000 0.951 185 T CB 0.722 69.505 68.868 -0.141 0.000 0.933 185 T HN 0.730 nan 8.240 nan 0.000 0.447 186 V N 0.629 120.457 119.914 -0.143 0.000 2.960 186 V HA 0.980 4.929 4.120 -0.286 0.000 0.315 186 V C 0.262 176.343 176.094 -0.022 0.000 1.087 186 V CA -1.763 60.492 62.300 -0.075 0.000 0.982 186 V CB 1.252 33.042 31.823 -0.055 0.000 1.039 186 V HN 0.949 nan 8.190 nan 0.000 0.437 187 A N 1.992 124.814 122.820 0.004 0.000 2.540 187 A HA 0.378 4.527 4.320 -0.286 0.000 0.239 187 A C 1.586 179.204 177.584 0.056 0.000 1.061 187 A CA 0.500 52.550 52.037 0.022 0.000 0.758 187 A CB 0.012 19.025 19.000 0.022 0.000 0.991 187 A HN 1.965 nan 8.150 nan 0.000 0.502 188 S N 2.248 117.983 115.700 0.058 0.000 2.440 188 S HA -0.083 4.216 4.470 -0.286 0.000 0.238 188 S C 1.364 176.021 174.600 0.094 0.000 1.010 188 S CA 1.185 59.442 58.200 0.094 0.000 0.972 188 S CB -0.344 62.899 63.200 0.071 0.000 0.774 188 S HN 1.351 nan 8.310 nan 0.000 0.501 189 G N 0.889 109.727 108.800 0.063 0.000 3.383 189 G HA2 0.337 4.125 3.960 -0.286 0.000 0.251 189 G HA3 0.337 4.125 3.960 -0.286 0.000 0.251 189 G C 0.904 175.836 174.900 0.054 0.000 1.203 189 G CA 0.473 45.601 45.100 0.047 0.000 0.852 189 G HN 0.679 nan 8.290 nan 0.000 0.531 190 T N -5.338 109.270 114.554 0.090 0.000 2.989 190 T HA -0.006 4.172 4.350 -0.286 0.000 0.250 190 T C 1.685 176.482 174.700 0.163 0.000 0.981 190 T CA 0.118 62.278 62.100 0.100 0.000 0.980 190 T CB -0.147 68.775 68.868 0.090 0.000 1.133 190 T HN 0.195 nan 8.240 nan 0.000 0.489 191 W N 3.330 124.632 121.300 0.003 0.000 2.463 191 W HA 0.278 4.767 4.660 -0.285 0.000 0.316 191 W C -1.661 174.868 176.519 0.016 0.000 1.170 191 W CA 0.830 58.182 57.345 0.011 0.000 1.355 191 W CB -1.088 28.375 29.460 0.005 0.000 1.159 191 W HN 0.176 nan 8.180 nan 0.000 0.487 192 P HA -0.232 nan 4.420 nan 0.000 0.218 192 P C 1.766 178.882 177.300 -0.308 0.000 1.146 192 P CA 3.212 65.988 63.100 -0.540 0.000 0.820 192 P CB -0.290 31.238 31.700 -0.287 0.000 0.778 193 S N -2.015 113.597 115.700 -0.146 0.000 2.427 193 S HA 0.289 4.588 4.470 -0.286 0.000 0.224 193 S C 1.099 175.671 174.600 -0.048 0.000 1.047 193 S CA 0.185 58.337 58.200 -0.080 0.000 0.953 193 S CB -0.577 62.603 63.200 -0.032 0.000 0.824 193 S HN 0.085 nan 8.310 nan 0.000 0.502 194 A N 2.213 125.033 122.820 -0.001 0.000 2.306 194 A HA 0.728 4.877 4.320 -0.286 0.000 0.330 194 A C 0.252 177.890 177.584 0.090 0.000 1.146 194 A CA -0.423 51.641 52.037 0.045 0.000 0.827 194 A CB 0.983 20.027 19.000 0.073 0.000 1.178 194 A HN 0.624 nan 8.150 nan 0.000 0.490 195 S N 0.487 116.245 115.700 0.096 0.000 2.548 195 S HA 0.536 4.834 4.470 -0.286 0.000 0.277 195 S C -0.355 174.373 174.600 0.213 0.000 1.315 195 S CA -0.482 57.805 58.200 0.145 0.000 1.050 195 S CB 0.860 64.119 63.200 0.098 0.000 0.918 195 S HN 0.772 nan 8.310 nan 0.000 0.497 196 V N 3.325 123.422 119.914 0.305 0.000 2.487 196 V HA 0.730 4.679 4.120 -0.286 0.000 0.298 196 V C 0.201 176.474 176.094 0.299 0.000 1.028 196 V CA -0.403 62.088 62.300 0.319 0.000 0.860 196 V CB 1.604 33.629 31.823 0.337 0.000 0.991 196 V HN 1.191 nan 8.190 nan 0.000 0.427 197 T N 0.798 115.502 114.554 0.249 0.000 2.909 197 T HA 0.602 4.780 4.350 -0.286 0.000 0.299 197 T C -0.409 174.229 174.700 -0.104 0.000 1.073 197 T CA -0.785 61.372 62.100 0.096 0.000 0.999 197 T CB 1.483 70.374 68.868 0.038 0.000 1.098 197 T HN 0.968 nan 8.240 nan 0.000 0.477 198 c N 3.438 121.794 118.600 -0.408 0.000 2.355 198 c HA 0.838 5.237 4.570 -0.286 0.000 0.332 198 c C -0.413 173.390 174.090 -0.478 0.000 1.255 198 c CA -1.114 54.684 56.329 -0.884 0.000 1.792 198 c CB -0.265 41.412 42.510 -1.389 0.000 2.300 198 c HN 0.840 nan 8.230 nan 0.000 0.515 199 L N 4.517 125.483 121.223 -0.429 0.000 2.287 199 L HA 0.605 4.773 4.340 -0.286 0.000 0.287 199 L C -0.090 176.626 176.870 -0.256 0.000 1.022 199 L CA -0.160 54.526 54.840 -0.256 0.000 0.814 199 L CB 1.114 43.069 42.059 -0.172 0.000 1.217 199 L HN 0.722 nan 8.230 nan 0.000 0.420 200 V N 2.579 122.367 119.914 -0.209 0.000 2.487 200 V HA 0.812 4.760 4.120 -0.286 0.000 0.298 200 V C 0.175 176.183 176.094 -0.143 0.000 1.028 200 V CA -0.646 61.538 62.300 -0.192 0.000 0.860 200 V CB 1.757 33.456 31.823 -0.207 0.000 0.991 200 V HN 0.894 nan 8.190 nan 0.000 0.427 201 A N 3.004 125.746 122.820 -0.130 0.000 2.355 201 A HA 0.716 4.865 4.320 -0.286 0.000 0.317 201 A C -0.727 176.816 177.584 -0.068 0.000 1.094 201 A CA -0.499 51.484 52.037 -0.090 0.000 0.764 201 A CB 1.007 19.956 19.000 -0.085 0.000 1.230 201 A HN 0.980 nan 8.150 nan 0.000 0.448 202 H N 4.309 123.280 119.070 -0.165 0.000 2.675 202 H HA 0.267 4.652 4.556 -0.285 0.000 0.258 202 H C -2.257 173.002 175.328 -0.116 0.000 1.271 202 H CA -1.841 54.099 56.048 -0.179 0.000 1.462 202 H CB 1.387 31.040 29.762 -0.183 0.000 1.467 202 H HN 0.377 nan 8.280 nan 0.000 0.501 203 P HA -0.289 nan 4.420 nan 0.000 0.217 203 P C 1.811 178.927 177.300 -0.306 0.000 1.162 203 P CA 2.890 65.842 63.100 -0.245 0.000 0.901 203 P CB 0.273 31.851 31.700 -0.203 0.000 0.793 204 K N -0.199 119.903 120.400 -0.498 0.000 2.089 204 K HA -0.219 3.929 4.320 -0.286 0.000 0.210 204 K C 2.058 178.523 176.600 -0.224 0.000 1.048 204 K CA 2.520 58.581 56.287 -0.377 0.000 0.926 204 K CB -2.067 30.166 32.500 -0.445 0.000 0.714 204 K HN 0.503 nan 8.250 nan 0.000 0.448 205 S N -1.279 114.289 115.700 -0.221 0.000 2.557 205 S HA 0.314 4.613 4.470 -0.286 0.000 0.223 205 S C 0.613 175.212 174.600 -0.002 0.000 0.969 205 S CA 0.672 58.882 58.200 0.017 0.000 0.927 205 S CB -0.162 63.179 63.200 0.236 0.000 0.806 205 S HN 0.649 nan 8.310 nan 0.000 0.489 206 S N 1.098 116.761 115.700 -0.061 0.000 3.614 206 S HA -0.132 4.166 4.470 -0.286 0.000 0.360 206 S C 0.059 174.649 174.600 -0.017 0.000 1.023 206 S CA 0.997 59.171 58.200 -0.044 0.000 1.114 206 S CB -2.218 60.963 63.200 -0.032 0.000 0.907 206 S HN 0.780 nan 8.310 nan 0.000 0.470 207 T N 1.800 116.356 114.554 0.003 0.000 2.794 207 T HA 0.685 4.864 4.350 -0.286 0.000 0.280 207 T C 0.067 174.756 174.700 -0.018 0.000 0.987 207 T CA 0.098 62.204 62.100 0.010 0.000 0.993 207 T CB 1.750 70.647 68.868 0.048 0.000 0.939 207 T HN 0.570 nan 8.240 nan 0.000 0.449 208 A N 2.251 125.051 122.820 -0.034 0.000 2.375 208 A HA 0.811 4.960 4.320 -0.286 0.000 0.291 208 A C -0.295 177.253 177.584 -0.060 0.000 1.160 208 A CA -0.778 51.228 52.037 -0.052 0.000 0.747 208 A CB 0.746 19.718 19.000 -0.047 0.000 1.170 208 A HN 1.022 nan 8.150 nan 0.000 0.458 209 A N 1.891 124.660 122.820 -0.084 0.000 2.340 209 A HA 0.801 4.950 4.320 -0.286 0.000 0.331 209 A C -0.928 176.594 177.584 -0.104 0.000 1.140 209 A CA -0.462 51.520 52.037 -0.091 0.000 0.801 209 A CB 1.124 20.057 19.000 -0.112 0.000 1.234 209 A HN 0.701 nan 8.150 nan 0.000 0.469 210 D N 0.656 121.005 120.400 -0.086 0.000 2.629 210 D HA 0.513 4.982 4.640 -0.286 0.000 0.250 210 D C -1.290 174.966 176.300 -0.073 0.000 1.126 210 D CA -0.301 53.648 54.000 -0.085 0.000 0.852 210 D CB 1.727 42.494 40.800 -0.055 0.000 1.335 210 D HN 0.362 nan 8.370 nan 0.000 0.518 211 K N 2.629 122.976 120.400 -0.088 0.000 2.507 211 K HA 0.338 4.486 4.320 -0.286 0.000 0.252 211 K C -0.941 175.656 176.600 -0.005 0.000 0.943 211 K CA -0.598 55.661 56.287 -0.048 0.000 0.808 211 K CB 1.114 33.571 32.500 -0.071 0.000 1.142 211 K HN 0.119 nan 8.250 nan 0.000 0.426 212 K N 4.148 124.574 120.400 0.043 0.000 2.205 212 K HA 0.369 4.518 4.320 -0.286 0.000 0.279 212 K C -0.206 176.483 176.600 0.148 0.000 1.027 212 K CA -0.758 55.586 56.287 0.096 0.000 0.932 212 K CB 0.877 33.430 32.500 0.087 0.000 1.032 212 K HN 0.436 nan 8.250 nan 0.000 0.466 213 I N 3.953 124.662 120.570 0.231 0.000 2.287 213 I HA 0.121 4.119 4.170 -0.286 0.000 0.290 213 I C 0.234 176.601 176.117 0.417 0.000 1.069 213 I CA -0.281 61.198 61.300 0.297 0.000 1.237 213 I CB 0.419 38.595 38.000 0.294 0.000 1.418 213 I HN 0.471 nan 8.210 nan 0.000 0.481 214 E N 7.247 127.629 120.200 0.303 0.000 2.283 214 E HA 0.385 4.563 4.350 -0.286 0.000 0.278 214 E C -2.150 174.645 176.600 0.325 0.000 1.027 214 E CA -1.853 54.694 56.400 0.244 0.000 0.843 214 E CB 0.796 30.576 29.700 0.135 0.000 1.062 214 E HN 0.270 nan 8.360 nan 0.000 0.401 215 P HA -0.043 nan 4.420 nan 0.000 0.267 215 P C -0.390 177.000 177.300 0.150 0.000 1.201 215 P CA 0.094 63.225 63.100 0.051 0.000 0.775 215 P CB 0.442 31.941 31.700 -0.334 0.000 0.854 216 K N 3.340 123.868 120.400 0.213 0.000 2.310 216 K HA 0.295 4.444 4.320 -0.286 0.000 0.290 216 K C -0.354 176.291 176.600 0.075 0.000 1.077 216 K CA 0.520 56.894 56.287 0.146 0.000 0.922 216 K CB -0.065 32.534 32.500 0.165 0.000 1.057 216 K HN 0.367 nan 8.250 nan 0.000 0.479 217 D N 0.000 120.432 120.400 0.053 0.000 6.856 217 D HA 0.000 4.469 4.640 -0.286 0.000 0.175 217 D CA 0.000 54.017 54.000 0.029 0.000 0.868 217 D CB 0.000 40.806 40.800 0.009 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683