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 3dn5_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRILLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE LSCTSHKDYP FHEEF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.616 177.584 0.053 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 S N 1.234 116.932 115.700 -0.004 0.000 2.501 2 S HA 0.210 4.700 4.470 0.033 0.000 0.220 2 S C 0.761 175.379 174.600 0.031 0.000 0.997 2 S CA 0.388 58.589 58.200 0.001 0.000 0.919 2 S CB 0.010 63.109 63.200 -0.169 0.000 0.778 2 S HN 0.729 nan 8.310 nan 0.000 0.523 3 R N -0.163 120.335 120.500 -0.003 0.000 2.854 3 R HA 0.670 5.030 4.340 0.033 0.000 0.271 3 R C -1.499 174.776 176.300 -0.041 0.000 0.994 3 R CA -0.750 55.331 56.100 -0.032 0.000 0.945 3 R CB 1.894 32.171 30.300 -0.038 0.000 1.194 3 R HN 0.298 nan 8.270 nan 0.000 0.476 4 I N 1.814 122.341 120.570 -0.071 0.000 2.569 4 I HA 0.256 4.445 4.170 0.033 0.000 0.296 4 I C -0.983 175.095 176.117 -0.065 0.000 1.028 4 I CA -1.284 59.978 61.300 -0.063 0.000 1.082 4 I CB 1.759 39.719 38.000 -0.068 0.000 1.264 4 I HN 0.436 nan 8.210 nan 0.000 0.429 5 L N 8.007 129.207 121.223 -0.039 0.000 2.361 5 L HA 0.355 4.715 4.340 0.033 0.000 0.278 5 L C -0.879 175.981 176.870 -0.016 0.000 1.113 5 L CA 0.433 55.261 54.840 -0.021 0.000 0.849 5 L CB 0.315 42.367 42.059 -0.012 0.000 1.155 5 L HN 0.484 nan 8.230 nan 0.000 0.452 6 L N 4.095 125.321 121.223 0.004 0.000 2.416 6 L HA 0.333 4.693 4.340 0.033 0.000 0.262 6 L C 1.225 178.116 176.870 0.034 0.000 1.093 6 L CA -0.705 54.149 54.840 0.024 0.000 0.801 6 L CB 0.674 42.770 42.059 0.062 0.000 1.191 6 L HN 0.761 nan 8.230 nan 0.000 0.459 7 N N 0.553 119.279 118.700 0.043 0.000 2.609 7 N HA -0.173 4.587 4.740 0.033 0.000 0.190 7 N C 0.631 176.182 175.510 0.069 0.000 1.157 7 N CA 0.635 53.715 53.050 0.050 0.000 0.918 7 N CB -0.530 37.990 38.487 0.056 0.000 0.978 7 N HN 0.672 nan 8.380 nan 0.000 0.448 8 N N -0.970 117.773 118.700 0.072 0.000 2.230 8 N HA 0.139 4.899 4.740 0.033 0.000 0.202 8 N C 1.087 176.629 175.510 0.052 0.000 1.119 8 N CA 0.420 53.513 53.050 0.072 0.000 0.851 8 N CB -0.168 38.354 38.487 0.059 0.000 0.990 8 N HN 0.273 nan 8.380 nan 0.000 0.497 9 G N -0.829 107.998 108.800 0.045 0.000 2.179 9 G HA2 -0.219 3.761 3.960 0.033 0.000 0.260 9 G HA3 -0.219 3.761 3.960 0.033 0.000 0.260 9 G C 0.266 175.191 174.900 0.041 0.000 0.977 9 G CA 0.323 45.443 45.100 0.034 0.000 0.641 9 G HN 0.843 nan 8.290 nan 0.000 0.533 10 A N -0.252 122.606 122.820 0.064 0.000 2.264 10 A HA 0.772 5.112 4.320 0.033 0.000 0.304 10 A C 0.296 177.932 177.584 0.087 0.000 1.100 10 A CA -0.124 51.972 52.037 0.097 0.000 0.839 10 A CB 0.704 19.801 19.000 0.161 0.000 1.121 10 A HN 0.341 nan 8.150 nan 0.000 0.496 11 K N 0.673 121.125 120.400 0.086 0.000 2.206 11 K HA 0.476 4.816 4.320 0.033 0.000 0.264 11 K C -0.924 175.615 176.600 -0.101 0.000 0.967 11 K CA -0.084 56.204 56.287 0.002 0.000 0.844 11 K CB 1.882 34.386 32.500 0.006 0.000 1.099 11 K HN 0.752 nan 8.250 nan 0.000 0.441 12 M N 4.617 124.026 119.600 -0.319 0.000 2.167 12 M HA 0.346 4.846 4.480 0.033 0.000 0.333 12 M C -2.540 173.484 176.300 -0.460 0.000 1.030 12 M CA -2.071 52.719 55.300 -0.850 0.000 0.963 12 M CB 1.549 33.601 32.600 -0.913 0.000 1.589 12 M HN 0.202 nan 8.290 nan 0.000 0.431 13 P HA 0.030 nan 4.420 nan 0.000 0.267 13 P C 0.480 177.828 177.300 0.080 0.000 1.205 13 P CA 0.097 63.183 63.100 -0.024 0.000 0.765 13 P CB 0.194 31.980 31.700 0.143 0.000 0.828 14 I N 0.703 121.329 120.570 0.093 0.000 3.111 14 I HA 0.084 4.274 4.170 0.033 0.000 0.272 14 I C 0.195 176.379 176.117 0.112 0.000 1.268 14 I CA 0.935 62.285 61.300 0.082 0.000 1.467 14 I CB -0.077 37.943 38.000 0.034 0.000 1.087 14 I HN 0.092 nan 8.210 nan 0.000 0.467 15 L N 2.271 123.600 121.223 0.177 0.000 2.325 15 L HA 0.850 5.210 4.340 0.033 0.000 0.281 15 L C -0.070 176.915 176.870 0.192 0.000 1.004 15 L CA -0.324 54.593 54.840 0.127 0.000 0.823 15 L CB 1.136 43.214 42.059 0.032 0.000 1.236 15 L HN 0.149 nan 8.230 nan 0.000 0.415 16 G N 3.662 112.469 108.800 0.013 0.000 2.714 16 G HA2 0.562 4.542 3.960 0.033 0.000 0.292 16 G HA3 0.562 4.542 3.960 0.033 0.000 0.292 16 G C -1.949 173.043 174.900 0.152 0.000 1.308 16 G CA -0.746 44.266 45.100 -0.146 0.000 0.964 16 G HN 0.576 nan 8.290 nan 0.000 0.484 17 L N 1.271 122.581 121.223 0.146 0.000 2.272 17 L HA 0.705 5.065 4.340 0.033 0.000 0.289 17 L C 0.810 177.701 176.870 0.035 0.000 1.032 17 L CA -0.278 54.594 54.840 0.054 0.000 0.810 17 L CB 0.928 42.876 42.059 -0.186 0.000 1.205 17 L HN 0.648 nan 8.230 nan 0.000 0.422 18 G N 2.013 110.851 108.800 0.064 0.000 2.527 18 G HA2 0.405 4.385 3.960 0.033 0.000 0.248 18 G HA3 0.405 4.385 3.960 0.033 0.000 0.248 18 G C 0.428 175.369 174.900 0.069 0.000 1.231 18 G CA 0.323 45.482 45.100 0.098 0.000 0.838 18 G HN 0.821 nan 8.290 nan 0.000 0.570 19 T N -2.493 112.127 114.554 0.111 0.000 3.144 19 T HA 0.058 4.428 4.350 0.033 0.000 0.290 19 T C 0.093 174.760 174.700 -0.056 0.000 0.966 19 T CA -0.556 61.588 62.100 0.073 0.000 0.907 19 T CB -0.130 68.837 68.868 0.165 0.000 1.152 19 T HN 0.460 nan 8.240 nan 0.000 0.532 20 W N 4.047 125.011 121.300 -0.560 0.000 2.308 20 W HA 0.411 5.093 4.660 0.037 0.000 0.324 20 W C 0.429 176.708 176.519 -0.400 0.000 1.387 20 W CA -0.333 56.438 57.345 -0.957 0.000 1.250 20 W CB 0.017 28.869 29.460 -1.013 0.000 1.257 20 W HN 0.438 nan 8.180 nan 0.000 0.554 21 K N 2.373 122.465 120.400 -0.514 0.000 3.391 21 K HA -0.191 4.149 4.320 0.033 0.000 0.307 21 K C 0.062 176.501 176.600 -0.267 0.000 1.304 21 K CA 0.948 56.933 56.287 -0.503 0.000 0.904 21 K CB -1.976 30.037 32.500 -0.812 0.000 1.293 21 K HN 0.352 nan 8.250 nan 0.000 0.470 22 S N 2.140 117.743 115.700 -0.160 0.000 2.422 22 S HA 0.248 4.738 4.470 0.033 0.000 0.283 22 S C -2.144 172.425 174.600 -0.053 0.000 1.163 22 S CA -1.000 57.145 58.200 -0.092 0.000 1.054 22 S CB 0.690 63.860 63.200 -0.051 0.000 0.967 22 S HN 0.002 nan 8.310 nan 0.000 0.499 23 P HA 0.155 nan 4.420 nan 0.000 0.269 23 P C -1.946 175.349 177.300 -0.008 0.000 1.209 23 P CA -1.321 61.762 63.100 -0.029 0.000 0.776 23 P CB 0.121 31.799 31.700 -0.037 0.000 0.876 24 P HA -0.132 nan 4.420 nan 0.000 0.219 24 P C 1.427 178.730 177.300 0.005 0.000 1.146 24 P CA 1.629 64.739 63.100 0.016 0.000 0.808 24 P CB -0.341 31.374 31.700 0.026 0.000 0.779 25 G N -0.778 108.021 108.800 -0.002 0.000 2.598 25 G HA2 -0.180 3.800 3.960 0.033 0.000 0.215 25 G HA3 -0.180 3.800 3.960 0.033 0.000 0.215 25 G C 1.279 176.173 174.900 -0.011 0.000 1.131 25 G CA 0.411 45.508 45.100 -0.005 0.000 0.785 25 G HN 0.344 nan 8.290 nan 0.000 0.539 26 Q N -1.251 118.540 119.800 -0.016 0.000 2.179 26 Q HA 0.260 4.620 4.340 0.033 0.000 0.244 26 Q C 1.984 177.970 176.000 -0.024 0.000 0.808 26 Q CA -0.166 55.623 55.803 -0.023 0.000 0.955 26 Q CB 0.841 29.560 28.738 -0.032 0.000 1.141 26 Q HN 0.240 nan 8.270 nan 0.000 0.485 27 V N 0.513 120.416 119.914 -0.017 0.000 2.788 27 V HA -0.147 3.993 4.120 0.033 0.000 0.251 27 V C 1.790 177.874 176.094 -0.018 0.000 1.068 27 V CA 2.004 64.294 62.300 -0.017 0.000 1.090 27 V CB 0.030 31.854 31.823 0.001 0.000 0.710 27 V HN 0.356 nan 8.190 nan 0.000 0.467 28 T N 0.169 114.717 114.554 -0.011 0.000 2.708 28 T HA -0.191 4.179 4.350 0.033 0.000 0.266 28 T C 1.689 176.376 174.700 -0.022 0.000 1.037 28 T CA 1.976 64.069 62.100 -0.012 0.000 1.146 28 T CB -0.228 68.637 68.868 -0.006 0.000 0.865 28 T HN 0.620 nan 8.240 nan 0.000 0.435 29 E N 0.973 121.159 120.200 -0.023 0.000 2.106 29 E HA -0.048 4.322 4.350 0.033 0.000 0.192 29 E C 2.599 179.173 176.600 -0.042 0.000 0.984 29 E CA 0.894 57.277 56.400 -0.028 0.000 0.806 29 E CB -0.211 29.475 29.700 -0.023 0.000 0.750 29 E HN 0.487 nan 8.360 nan 0.000 0.458 30 A N 1.188 123.978 122.820 -0.050 0.000 1.877 30 A HA -0.150 4.190 4.320 0.033 0.000 0.216 30 A C 2.537 180.055 177.584 -0.110 0.000 1.186 30 A CA 1.281 53.271 52.037 -0.079 0.000 0.620 30 A CB -0.699 18.254 19.000 -0.079 0.000 0.822 30 A HN 0.112 nan 8.150 nan 0.000 0.443 31 V N 0.002 119.866 119.914 -0.083 0.000 2.427 31 V HA -0.261 3.879 4.120 0.033 0.000 0.248 31 V C 2.437 178.487 176.094 -0.074 0.000 1.051 31 V CA 2.330 64.578 62.300 -0.087 0.000 1.048 31 V CB -0.702 31.095 31.823 -0.043 0.000 0.666 31 V HN 0.545 nan 8.190 nan 0.000 0.456 32 K N -0.220 120.149 120.400 -0.051 0.000 2.009 32 K HA -0.164 4.176 4.320 0.033 0.000 0.210 32 K C 2.075 178.649 176.600 -0.044 0.000 1.049 32 K CA 1.619 57.884 56.287 -0.037 0.000 0.929 32 K CB -0.508 31.977 32.500 -0.026 0.000 0.714 32 K HN 0.296 nan 8.250 nan 0.000 0.440 33 V N 1.228 121.110 119.914 -0.053 0.000 2.343 33 V HA -0.271 3.869 4.120 0.033 0.000 0.247 33 V C 2.299 178.355 176.094 -0.064 0.000 1.051 33 V CA 2.010 64.282 62.300 -0.047 0.000 1.036 33 V CB -0.662 31.135 31.823 -0.042 0.000 0.654 33 V HN 0.401 nan 8.190 nan 0.000 0.451 34 A N 0.020 122.752 122.820 -0.147 0.000 1.883 34 A HA -0.204 4.136 4.320 0.033 0.000 0.217 34 A C 2.171 179.728 177.584 -0.044 0.000 1.186 34 A CA 2.104 53.982 52.037 -0.265 0.000 0.624 34 A CB -0.563 18.046 19.000 -0.652 0.000 0.822 34 A HN 0.503 nan 8.150 nan 0.000 0.444 35 I N -0.130 120.411 120.570 -0.049 0.000 2.226 35 I HA -0.243 3.947 4.170 0.033 0.000 0.245 35 I C 1.861 177.964 176.117 -0.025 0.000 1.100 35 I CA 1.461 62.755 61.300 -0.011 0.000 1.374 35 I CB -0.538 37.459 38.000 -0.006 0.000 1.057 35 I HN 0.250 nan 8.210 nan 0.000 0.413 36 D N 0.561 120.947 120.400 -0.025 0.000 2.133 36 D HA -0.153 4.507 4.640 0.033 0.000 0.195 36 D C 2.065 178.346 176.300 -0.032 0.000 0.997 36 D CA 1.723 55.710 54.000 -0.021 0.000 0.840 36 D CB -0.239 40.554 40.800 -0.013 0.000 0.947 36 D HN 0.381 nan 8.370 nan 0.000 0.452 37 V N -3.793 116.096 119.914 -0.041 0.000 3.649 37 V HA 0.542 4.682 4.120 0.033 0.000 0.275 37 V C 1.337 177.254 176.094 -0.296 0.000 1.281 37 V CA 0.815 63.073 62.300 -0.071 0.000 1.143 37 V CB 0.323 32.155 31.823 0.015 0.000 0.892 37 V HN 0.243 nan 8.190 nan 0.000 0.441 38 G N -1.323 107.256 108.800 -0.368 0.000 2.273 38 G HA2 -0.172 3.808 3.960 0.033 0.000 0.162 38 G HA3 -0.172 3.808 3.960 0.033 0.000 0.162 38 G C -0.283 174.222 174.900 -0.658 0.000 1.006 38 G CA -0.174 44.604 45.100 -0.538 0.000 0.704 38 G HN 0.473 nan 8.290 nan 0.000 0.487 39 Y N 1.026 120.896 120.300 -0.715 0.000 2.497 39 Y HA 0.569 5.139 4.550 0.033 0.000 0.334 39 Y C 1.725 177.608 175.900 -0.028 0.000 1.199 39 Y CA -0.059 57.884 58.100 -0.263 0.000 1.425 39 Y CB 0.656 39.043 38.460 -0.122 0.000 1.291 39 Y HN -0.008 nan 8.280 nan 0.000 0.562 40 R N 0.509 121.174 120.500 0.274 0.000 2.521 40 R HA 0.054 4.414 4.340 0.033 0.000 0.289 40 R C -0.565 175.939 176.300 0.340 0.000 0.936 40 R CA -0.056 56.188 56.100 0.240 0.000 1.089 40 R CB 0.164 30.579 30.300 0.192 0.000 1.348 40 R HN 0.791 nan 8.270 nan 0.000 0.536 41 H N 0.894 120.127 119.070 0.272 0.000 2.505 41 H HA 0.420 4.996 4.556 0.033 0.000 0.338 41 H C -0.894 174.595 175.328 0.269 0.000 1.057 41 H CA -0.641 55.585 56.048 0.297 0.000 1.202 41 H CB 1.099 31.009 29.762 0.248 0.000 1.466 41 H HN -0.199 nan 8.280 nan 0.000 0.499 42 I N 4.436 125.273 120.570 0.445 0.000 2.436 42 I HA 0.105 4.295 4.170 0.033 0.000 0.289 42 I C -0.390 175.914 176.117 0.312 0.000 1.010 42 I CA -0.619 60.831 61.300 0.250 0.000 1.098 42 I CB 1.432 39.524 38.000 0.154 0.000 1.266 42 I HN 0.740 nan 8.210 nan 0.000 0.434 43 D N 5.141 125.668 120.400 0.213 0.000 2.317 43 D HA 0.496 5.156 4.640 0.033 0.000 0.234 43 D C -0.751 175.693 176.300 0.240 0.000 1.112 43 D CA 0.102 54.249 54.000 0.246 0.000 0.840 43 D CB 0.943 41.871 40.800 0.214 0.000 1.078 43 D HN 0.504 nan 8.370 nan 0.000 0.486 44 C N 2.821 122.232 119.300 0.185 0.000 2.822 44 C HA 1.041 5.521 4.460 0.033 0.000 0.341 44 C C -0.239 174.699 174.990 -0.087 0.000 1.301 44 C CA -0.545 58.567 59.018 0.155 0.000 1.706 44 C CB 1.004 28.807 27.740 0.104 0.000 2.178 44 C HN 0.796 nan 8.230 nan 0.000 0.481 45 A N -0.895 121.737 122.820 -0.313 0.000 2.589 45 A HA 0.574 4.914 4.320 0.033 0.000 0.296 45 A C -0.034 177.385 177.584 -0.275 0.000 1.062 45 A CA -0.252 51.469 52.037 -0.526 0.000 0.686 45 A CB 0.221 18.478 19.000 -1.239 0.000 1.282 45 A HN 1.059 nan 8.150 nan 0.000 0.404 46 H N 1.389 120.360 119.070 -0.165 0.000 2.387 46 H HA -0.122 4.454 4.556 0.033 0.000 0.299 46 H C 1.591 176.777 175.328 -0.237 0.000 1.099 46 H CA 3.109 59.097 56.048 -0.100 0.000 1.315 46 H CB 0.302 30.058 29.762 -0.010 0.000 1.380 46 H HN 0.461 nan 8.280 nan 0.000 0.513 47 V N 0.142 119.703 119.914 -0.589 0.000 2.913 47 V HA -0.203 3.937 4.120 0.033 0.000 0.260 47 V C 1.242 177.129 176.094 -0.345 0.000 1.098 47 V CA 1.323 62.988 62.300 -1.059 0.000 1.121 47 V CB -0.784 30.079 31.823 -1.600 0.000 0.714 47 V HN 0.511 nan 8.190 nan 0.000 0.487 48 Y N 0.344 120.556 120.300 -0.147 0.000 2.571 48 Y HA 0.096 4.667 4.550 0.035 0.000 0.294 48 Y C 1.789 177.708 175.900 0.030 0.000 1.141 48 Y CA -0.099 58.030 58.100 0.048 0.000 1.308 48 Y CB -0.953 37.591 38.460 0.140 0.000 1.002 48 Y HN 0.477 nan 8.280 nan 0.000 0.551 49 Q N 0.044 119.899 119.800 0.091 0.000 2.494 49 Q HA -0.292 4.068 4.340 0.033 0.000 0.266 49 Q C 0.128 176.187 176.000 0.097 0.000 1.053 49 Q CA 1.012 56.861 55.803 0.077 0.000 1.029 49 Q CB -2.306 26.508 28.738 0.127 0.000 1.423 49 Q HN 0.889 nan 8.270 nan 0.000 0.516 50 N N -2.377 116.392 118.700 0.116 0.000 2.167 50 N HA 0.130 4.890 4.740 0.033 0.000 0.234 50 N C 0.539 176.104 175.510 0.092 0.000 1.312 50 N CA -0.395 52.715 53.050 0.099 0.000 0.861 50 N CB 0.503 39.052 38.487 0.103 0.000 1.217 50 N HN 0.113 nan 8.380 nan 0.000 0.504 51 E N 1.185 121.441 120.200 0.094 0.000 2.150 51 E HA -0.080 4.289 4.350 0.033 0.000 0.193 51 E C 1.106 177.740 176.600 0.058 0.000 0.985 51 E CA 0.697 57.145 56.400 0.081 0.000 0.814 51 E CB 0.004 29.757 29.700 0.088 0.000 0.752 51 E HN 0.397 nan 8.360 nan 0.000 0.466 52 N N 1.092 119.826 118.700 0.058 0.000 2.069 52 N HA -0.180 4.580 4.740 0.033 0.000 0.191 52 N C 1.605 177.133 175.510 0.030 0.000 1.031 52 N CA 1.272 54.346 53.050 0.040 0.000 0.852 52 N CB -0.061 38.452 38.487 0.042 0.000 1.018 52 N HN 0.189 nan 8.380 nan 0.000 0.423 53 E N 0.273 120.493 120.200 0.035 0.000 2.208 53 E HA -0.016 4.353 4.350 0.033 0.000 0.193 53 E C 2.092 178.704 176.600 0.020 0.000 0.988 53 E CA 0.132 56.546 56.400 0.024 0.000 0.828 53 E CB -0.048 29.666 29.700 0.024 0.000 0.763 53 E HN 0.074 nan 8.360 nan 0.000 0.478 54 V N 0.481 120.414 119.914 0.031 0.000 2.343 54 V HA -0.200 3.940 4.120 0.033 0.000 0.247 54 V C 2.253 178.354 176.094 0.012 0.000 1.051 54 V CA 2.044 64.360 62.300 0.026 0.000 1.036 54 V CB -1.020 30.830 31.823 0.046 0.000 0.654 54 V HN 0.446 nan 8.190 nan 0.000 0.451 55 G N -0.289 108.518 108.800 0.011 0.000 2.422 55 G HA2 -0.198 3.782 3.960 0.033 0.000 0.218 55 G HA3 -0.198 3.782 3.960 0.033 0.000 0.218 55 G C 1.673 176.569 174.900 -0.006 0.000 1.146 55 G CA 1.150 46.248 45.100 -0.004 0.000 0.769 55 G HN 0.375 nan 8.290 nan 0.000 0.547 56 V N 1.569 121.483 119.914 0.000 0.000 2.332 56 V HA -0.201 3.939 4.120 0.033 0.000 0.248 56 V C 3.320 179.411 176.094 -0.005 0.000 1.055 56 V CA 2.163 64.462 62.300 -0.002 0.000 1.038 56 V CB -0.908 30.916 31.823 0.002 0.000 0.651 56 V HN 0.491 nan 8.190 nan 0.000 0.450 57 A N -0.154 122.662 122.820 -0.005 0.000 1.877 57 A HA -0.160 4.180 4.320 0.033 0.000 0.216 57 A C 2.178 179.756 177.584 -0.010 0.000 1.186 57 A CA 1.946 53.977 52.037 -0.009 0.000 0.620 57 A CB -0.535 18.458 19.000 -0.012 0.000 0.822 57 A HN 0.500 nan 8.150 nan 0.000 0.443 58 I N -0.528 120.036 120.570 -0.010 0.000 2.179 58 I HA -0.313 3.877 4.170 0.033 0.000 0.242 58 I C 2.833 178.940 176.117 -0.015 0.000 1.088 58 I CA 1.846 63.138 61.300 -0.013 0.000 1.357 58 I CB -0.393 37.595 38.000 -0.021 0.000 1.051 58 I HN 0.536 nan 8.210 nan 0.000 0.409 59 Q N 1.050 120.841 119.800 -0.016 0.000 2.124 59 Q HA -0.285 4.075 4.340 0.033 0.000 0.202 59 Q C 2.122 178.116 176.000 -0.010 0.000 0.977 59 Q CA 1.856 57.650 55.803 -0.016 0.000 0.850 59 Q CB -0.049 28.680 28.738 -0.015 0.000 0.901 59 Q HN 0.538 nan 8.270 nan 0.000 0.429 60 E N -0.168 120.027 120.200 -0.009 0.000 2.047 60 E HA -0.179 4.191 4.350 0.033 0.000 0.191 60 E C 1.792 178.388 176.600 -0.006 0.000 0.987 60 E CA 0.875 57.271 56.400 -0.007 0.000 0.799 60 E CB 0.207 29.903 29.700 -0.007 0.000 0.752 60 E HN 0.138 nan 8.360 nan 0.000 0.449 61 K N 0.442 120.838 120.400 -0.006 0.000 2.211 61 K HA -0.074 4.265 4.320 0.033 0.000 0.203 61 K C 2.226 178.824 176.600 -0.002 0.000 1.050 61 K CA 0.521 56.806 56.287 -0.004 0.000 0.945 61 K CB -0.209 32.288 32.500 -0.004 0.000 0.732 61 K HN 0.279 nan 8.250 nan 0.000 0.451 62 L N 0.518 121.739 121.223 -0.004 0.000 2.017 62 L HA -0.135 4.225 4.340 0.033 0.000 0.208 62 L C 2.538 179.407 176.870 -0.001 0.000 1.073 62 L CA 1.154 55.992 54.840 -0.003 0.000 0.745 62 L CB -0.337 41.718 42.059 -0.007 0.000 0.894 62 L HN 0.084 nan 8.230 nan 0.000 0.432 63 R N 0.097 120.595 120.500 -0.003 0.000 2.152 63 R HA -0.150 4.210 4.340 0.033 0.000 0.232 63 R C 1.970 178.269 176.300 -0.001 0.000 1.117 63 R CA 0.992 57.091 56.100 -0.002 0.000 0.981 63 R CB -0.214 30.084 30.300 -0.003 0.000 0.870 63 R HN 0.317 nan 8.270 nan 0.000 0.451 64 E N 0.401 120.600 120.200 -0.001 0.000 2.427 64 E HA -0.054 4.316 4.350 0.033 0.000 0.196 64 E C 0.076 176.676 176.600 0.001 0.000 1.028 64 E CA 0.213 56.612 56.400 -0.000 0.000 0.864 64 E CB 0.121 29.820 29.700 -0.001 0.000 0.813 64 E HN 0.170 nan 8.360 nan 0.000 0.514 65 Q N -1.525 118.276 119.800 0.002 0.000 2.504 65 Q HA -0.185 4.175 4.340 0.033 0.000 0.274 65 Q C 0.589 176.592 176.000 0.005 0.000 1.103 65 Q CA 0.402 56.207 55.803 0.004 0.000 0.962 65 Q CB -2.047 26.693 28.738 0.004 0.000 1.322 65 Q HN 0.189 nan 8.270 nan 0.000 0.500 66 V N -1.040 118.876 119.914 0.004 0.000 2.599 66 V HA 0.005 4.145 4.120 0.033 0.000 0.245 66 V C 0.993 177.092 176.094 0.008 0.000 1.046 66 V CA 1.555 63.858 62.300 0.004 0.000 1.065 66 V CB 0.771 32.595 31.823 0.001 0.000 0.703 66 V HN 0.381 nan 8.190 nan 0.000 0.464 67 V N -2.992 116.928 119.914 0.010 0.000 3.114 67 V HA 0.605 4.745 4.120 0.033 0.000 0.308 67 V C -1.006 175.099 176.094 0.018 0.000 1.168 67 V CA -1.293 61.017 62.300 0.017 0.000 1.015 67 V CB 2.233 34.070 31.823 0.023 0.000 1.050 67 V HN 0.106 nan 8.190 nan 0.000 0.433 68 K N 0.636 121.051 120.400 0.025 0.000 2.123 68 K HA 0.525 4.865 4.320 0.033 0.000 0.259 68 K C 0.721 177.342 176.600 0.035 0.000 0.960 68 K CA -0.935 55.368 56.287 0.028 0.000 0.872 68 K CB 1.964 34.483 32.500 0.032 0.000 1.079 68 K HN 0.775 nan 8.250 nan 0.000 0.440 69 R N 2.067 122.586 120.500 0.033 0.000 2.103 69 R HA -0.228 4.132 4.340 0.033 0.000 0.242 69 R C 1.649 177.995 176.300 0.077 0.000 1.142 69 R CA 2.179 58.297 56.100 0.031 0.000 0.960 69 R CB -0.280 30.041 30.300 0.035 0.000 0.858 69 R HN 0.733 nan 8.270 nan 0.000 0.439 70 E N 0.420 120.681 120.200 0.101 0.000 2.204 70 E HA -0.178 4.192 4.350 0.033 0.000 0.195 70 E C 1.177 177.843 176.600 0.110 0.000 0.990 70 E CA 1.755 58.227 56.400 0.120 0.000 0.821 70 E CB -0.034 29.714 29.700 0.081 0.000 0.750 70 E HN 0.636 nan 8.360 nan 0.000 0.477 71 E N -0.367 119.886 120.200 0.088 0.000 2.435 71 E HA 0.087 4.457 4.350 0.033 0.000 0.195 71 E C 0.007 176.681 176.600 0.123 0.000 1.029 71 E CA -0.070 56.387 56.400 0.094 0.000 0.865 71 E CB 0.220 29.961 29.700 0.068 0.000 0.833 71 E HN 0.283 nan 8.360 nan 0.000 0.510 72 L N 0.557 121.846 121.223 0.111 0.000 2.379 72 L HA 0.344 4.704 4.340 0.033 0.000 0.269 72 L C -0.537 176.431 176.870 0.164 0.000 1.084 72 L CA -0.718 54.198 54.840 0.127 0.000 0.802 72 L CB 0.835 42.928 42.059 0.056 0.000 1.175 72 L HN -0.036 nan 8.230 nan 0.000 0.448 73 F N 3.868 123.855 119.950 0.062 0.000 2.532 73 F HA 0.465 5.011 4.527 0.033 0.000 0.365 73 F C -0.615 175.210 175.800 0.042 0.000 1.112 73 F CA -0.653 57.361 58.000 0.024 0.000 1.082 73 F CB 0.624 39.605 39.000 -0.033 0.000 1.319 73 F HN 0.081 nan 8.300 nan 0.000 0.457 74 I N 6.566 127.038 120.570 -0.163 0.000 2.336 74 I HA 0.392 4.582 4.170 0.033 0.000 0.292 74 I C -0.422 175.644 176.117 -0.086 0.000 0.991 74 I CA -0.937 60.335 61.300 -0.046 0.000 1.227 74 I CB 1.175 39.112 38.000 -0.105 0.000 1.366 74 I HN 0.102 nan 8.210 nan 0.000 0.466 75 V N 5.306 125.279 119.914 0.098 0.000 2.459 75 V HA 0.641 4.781 4.120 0.033 0.000 0.295 75 V C 0.189 176.347 176.094 0.105 0.000 1.029 75 V CA -0.304 62.066 62.300 0.116 0.000 0.874 75 V CB 1.852 33.825 31.823 0.251 0.000 0.985 75 V HN 0.912 nan 8.190 nan 0.000 0.438 76 S N 3.746 119.521 115.700 0.126 0.000 2.806 76 S HA 0.786 5.275 4.470 0.033 0.000 0.306 76 S C -1.440 173.193 174.600 0.056 0.000 1.167 76 S CA -0.818 57.452 58.200 0.117 0.000 0.847 76 S CB 2.055 65.352 63.200 0.162 0.000 1.216 76 S HN 0.720 nan 8.310 nan 0.000 0.532 77 K N 1.041 121.395 120.400 -0.076 0.000 2.498 77 K HA 0.448 4.788 4.320 0.033 0.000 0.254 77 K C -1.681 174.781 176.600 -0.229 0.000 0.933 77 K CA -0.771 55.306 56.287 -0.351 0.000 0.806 77 K CB 1.941 34.153 32.500 -0.481 0.000 1.301 77 K HN 0.437 nan 8.250 nan 0.000 0.432 78 L N 3.491 124.418 121.223 -0.493 0.000 2.361 78 L HA 0.205 4.564 4.340 0.033 0.000 0.278 78 L C -0.229 176.782 176.870 0.235 0.000 1.113 78 L CA 0.042 54.812 54.840 -0.118 0.000 0.849 78 L CB 0.196 42.099 42.059 -0.260 0.000 1.155 78 L HN 0.652 nan 8.230 nan 0.000 0.452 79 W N 5.819 127.254 121.300 0.226 0.000 2.129 79 W HA 0.094 4.780 4.660 0.044 0.000 0.349 79 W C 0.792 177.396 176.519 0.140 0.000 1.279 79 W CA -0.893 56.557 57.345 0.175 0.000 1.306 79 W CB 1.251 30.799 29.460 0.146 0.000 1.140 79 W HN 0.661 nan 8.180 nan 0.000 0.613 80 C N 1.203 119.520 119.300 -1.639 0.000 2.419 80 C HA -0.197 4.283 4.460 0.033 0.000 0.281 80 C C 2.512 176.939 174.990 -0.940 0.000 1.336 80 C CA 1.848 59.896 59.018 -1.617 0.000 1.770 80 C CB -1.779 24.269 27.740 -2.821 0.000 1.929 80 C HN 0.742 nan 8.230 nan 0.000 0.509 81 T N -3.188 111.005 114.554 -0.602 0.000 3.160 81 T HA -0.007 4.363 4.350 0.033 0.000 0.257 81 T C 0.513 174.989 174.700 -0.373 0.000 1.147 81 T CA 0.752 62.654 62.100 -0.330 0.000 1.064 81 T CB -0.522 68.221 68.868 -0.209 0.000 0.949 81 T HN 0.614 nan 8.240 nan 0.000 0.526 82 Y N -0.183 120.175 120.300 0.096 0.000 2.720 82 Y HA 0.418 4.986 4.550 0.030 0.000 0.268 82 Y C 1.668 177.679 175.900 0.184 0.000 1.142 82 Y CA -1.403 56.784 58.100 0.146 0.000 1.193 82 Y CB -0.413 38.140 38.460 0.155 0.000 1.176 82 Y HN 0.417 nan 8.280 nan 0.000 0.542 83 H N -0.440 118.661 119.070 0.053 0.000 2.502 83 H HA 0.007 4.575 4.556 0.020 0.000 0.283 83 H C 0.217 175.584 175.328 0.064 0.000 1.015 83 H CA 0.083 56.157 56.048 0.043 0.000 1.298 83 H CB 0.521 30.279 29.762 -0.006 0.000 1.411 83 H HN 0.298 nan 8.280 nan 0.000 0.556 84 E N 1.356 121.667 120.200 0.185 0.000 2.452 84 E HA -0.062 4.308 4.350 0.033 0.000 0.261 84 E C 0.991 177.653 176.600 0.103 0.000 0.987 84 E CA 0.075 56.549 56.400 0.123 0.000 0.926 84 E CB 0.697 30.458 29.700 0.102 0.000 0.934 84 E HN 0.282 nan 8.360 nan 0.000 0.452 85 K N 2.046 122.491 120.400 0.075 0.000 2.089 85 K HA -0.203 4.137 4.320 0.033 0.000 0.210 85 K C 1.879 178.509 176.600 0.050 0.000 1.048 85 K CA 1.433 57.751 56.287 0.052 0.000 0.926 85 K CB -0.202 32.322 32.500 0.040 0.000 0.714 85 K HN 0.666 nan 8.250 nan 0.000 0.448 86 G N 0.952 109.786 108.800 0.056 0.000 2.509 86 G HA2 -0.141 3.839 3.960 0.033 0.000 0.218 86 G HA3 -0.141 3.839 3.960 0.033 0.000 0.218 86 G C 1.296 176.238 174.900 0.069 0.000 1.124 86 G CA 0.360 45.491 45.100 0.053 0.000 0.776 86 G HN 0.134 nan 8.290 nan 0.000 0.547 87 L N -0.070 121.215 121.223 0.103 0.000 2.590 87 L HA 0.167 4.527 4.340 0.033 0.000 0.227 87 L C 2.452 179.393 176.870 0.118 0.000 1.099 87 L CA -0.187 54.742 54.840 0.149 0.000 0.872 87 L CB 0.370 42.584 42.059 0.257 0.000 1.088 87 L HN 0.008 nan 8.230 nan 0.000 0.479 88 V N 0.509 120.474 119.914 0.086 0.000 2.307 88 V HA -0.273 3.867 4.120 0.033 0.000 0.245 88 V C 2.564 178.664 176.094 0.010 0.000 1.045 88 V CA 1.828 64.168 62.300 0.067 0.000 1.024 88 V CB -0.357 31.493 31.823 0.046 0.000 0.651 88 V HN 0.413 nan 8.190 nan 0.000 0.449 89 K N 0.212 120.602 120.400 -0.016 0.000 2.026 89 K HA -0.150 4.190 4.320 0.033 0.000 0.208 89 K C 2.174 178.721 176.600 -0.088 0.000 1.048 89 K CA 1.637 57.888 56.287 -0.061 0.000 0.929 89 K CB -0.622 31.848 32.500 -0.050 0.000 0.713 89 K HN 0.491 nan 8.250 nan 0.000 0.439 90 G N 0.419 109.180 108.800 -0.065 0.000 2.440 90 G HA2 -0.275 3.705 3.960 0.033 0.000 0.218 90 G HA3 -0.275 3.705 3.960 0.033 0.000 0.218 90 G C 1.552 176.344 174.900 -0.181 0.000 1.154 90 G CA 0.983 46.030 45.100 -0.089 0.000 0.767 90 G HN 0.445 nan 8.290 nan 0.000 0.552 91 A N -0.081 122.591 122.820 -0.246 0.000 1.902 91 A HA -0.141 4.199 4.320 0.033 0.000 0.217 91 A C 2.610 180.026 177.584 -0.279 0.000 1.181 91 A CA 1.894 53.662 52.037 -0.448 0.000 0.623 91 A CB -1.232 17.451 19.000 -0.528 0.000 0.818 91 A HN 0.542 nan 8.150 nan 0.000 0.443 92 C N -0.539 118.636 119.300 -0.208 0.000 2.446 92 C HA -0.110 4.370 4.460 0.033 0.000 0.277 92 C C 2.769 177.574 174.990 -0.309 0.000 1.275 92 C CA 1.560 60.342 59.018 -0.395 0.000 1.727 92 C CB -1.418 25.994 27.740 -0.547 0.000 2.010 92 C HN 0.678 nan 8.230 nan 0.000 0.486 93 Q N 0.160 119.828 119.800 -0.220 0.000 2.167 93 Q HA -0.176 4.184 4.340 0.033 0.000 0.202 93 Q C 2.162 178.077 176.000 -0.142 0.000 0.970 93 Q CA 1.424 57.128 55.803 -0.165 0.000 0.855 93 Q CB -0.198 28.468 28.738 -0.120 0.000 0.911 93 Q HN 0.546 nan 8.270 nan 0.000 0.438 94 K N 0.752 121.053 120.400 -0.165 0.000 2.057 94 K HA -0.102 4.238 4.320 0.033 0.000 0.207 94 K C 1.927 178.470 176.600 -0.095 0.000 1.049 94 K CA 1.776 57.984 56.287 -0.133 0.000 0.931 94 K CB -0.605 31.769 32.500 -0.210 0.000 0.714 94 K HN 0.002 nan 8.250 nan 0.000 0.440 95 T N 1.325 115.802 114.554 -0.128 0.000 2.684 95 T HA -0.095 4.275 4.350 0.033 0.000 0.267 95 T C 1.695 176.346 174.700 -0.082 0.000 1.036 95 T CA 1.650 63.713 62.100 -0.061 0.000 1.148 95 T CB -0.240 68.596 68.868 -0.053 0.000 0.863 95 T HN 0.146 nan 8.240 nan 0.000 0.436 96 L N 0.681 121.821 121.223 -0.137 0.000 2.083 96 L HA -0.121 4.239 4.340 0.033 0.000 0.209 96 L C 2.848 179.667 176.870 -0.084 0.000 1.083 96 L CA 1.215 55.978 54.840 -0.128 0.000 0.752 96 L CB -0.553 41.418 42.059 -0.146 0.000 0.899 96 L HN 0.287 nan 8.230 nan 0.000 0.433 97 S N -0.360 115.299 115.700 -0.068 0.000 2.355 97 S HA -0.195 4.295 4.470 0.033 0.000 0.222 97 S C 1.638 176.225 174.600 -0.021 0.000 1.031 97 S CA 1.576 59.751 58.200 -0.041 0.000 0.993 97 S CB -0.170 63.010 63.200 -0.033 0.000 0.859 97 S HN 0.386 nan 8.310 nan 0.000 0.453 98 D N 1.315 121.711 120.400 -0.006 0.000 2.117 98 D HA -0.024 4.635 4.640 0.033 0.000 0.197 98 D C 1.765 178.068 176.300 0.005 0.000 0.987 98 D CA 0.971 54.983 54.000 0.019 0.000 0.829 98 D CB -0.396 40.440 40.800 0.059 0.000 0.961 98 D HN 0.397 nan 8.370 nan 0.000 0.460 99 L N -0.231 120.984 121.223 -0.013 0.000 2.552 99 L HA -0.012 4.348 4.340 0.033 0.000 0.227 99 L C 0.307 177.150 176.870 -0.044 0.000 1.146 99 L CA 0.251 55.074 54.840 -0.027 0.000 0.858 99 L CB -0.263 41.768 42.059 -0.047 0.000 0.969 99 L HN -0.011 nan 8.230 nan 0.000 0.451 100 K N -0.138 120.236 120.400 -0.043 0.000 3.129 100 K HA -0.171 4.169 4.320 0.033 0.000 0.273 100 K C -0.571 175.987 176.600 -0.070 0.000 1.123 100 K CA 0.606 56.865 56.287 -0.046 0.000 0.800 100 K CB -1.889 30.592 32.500 -0.031 0.000 1.238 100 K HN 0.244 nan 8.250 nan 0.000 0.492 101 L N -0.422 120.742 121.223 -0.098 0.000 2.313 101 L HA 0.374 4.734 4.340 0.033 0.000 0.268 101 L C 0.893 177.690 176.870 -0.122 0.000 1.010 101 L CA -0.890 53.861 54.840 -0.148 0.000 0.814 101 L CB 1.241 43.159 42.059 -0.235 0.000 1.304 101 L HN 0.003 nan 8.230 nan 0.000 0.441 102 D N -0.468 119.866 120.400 -0.111 0.000 2.398 102 D HA 0.116 4.776 4.640 0.033 0.000 0.210 102 D C -0.778 175.562 176.300 0.067 0.000 1.094 102 D CA 0.610 54.602 54.000 -0.014 0.000 0.839 102 D CB 0.773 41.605 40.800 0.052 0.000 0.963 102 D HN 0.431 nan 8.370 nan 0.000 0.506 103 Y N -1.445 118.785 120.300 -0.117 0.000 2.624 103 Y HA 0.531 5.100 4.550 0.032 0.000 0.334 103 Y C -1.755 174.045 175.900 -0.166 0.000 1.155 103 Y CA -1.369 56.642 58.100 -0.148 0.000 1.046 103 Y CB 0.694 39.071 38.460 -0.140 0.000 1.316 103 Y HN -0.358 nan 8.280 nan 0.000 0.457 104 L N 2.774 123.929 121.223 -0.114 0.000 2.334 104 L HA 0.379 4.739 4.340 0.033 0.000 0.275 104 L C 0.344 177.161 176.870 -0.089 0.000 1.036 104 L CA -0.686 54.040 54.840 -0.190 0.000 0.807 104 L CB 1.415 43.371 42.059 -0.172 0.000 1.231 104 L HN 0.837 nan 8.230 nan 0.000 0.438 105 D N 1.272 121.494 120.400 -0.296 0.000 2.183 105 D HA 0.022 4.682 4.640 0.033 0.000 0.203 105 D C -0.059 175.987 176.300 -0.424 0.000 0.969 105 D CA 1.360 55.052 54.000 -0.513 0.000 0.842 105 D CB 0.665 40.628 40.800 -1.395 0.000 0.957 105 D HN 0.088 nan 8.370 nan 0.000 0.484 106 L N -0.154 120.913 121.223 -0.261 0.000 2.526 106 L HA 0.325 4.685 4.340 0.033 0.000 0.263 106 L C -2.092 174.828 176.870 0.083 0.000 0.943 106 L CA -0.879 53.941 54.840 -0.033 0.000 0.859 106 L CB 2.173 44.296 42.059 0.107 0.000 1.313 106 L HN -0.237 nan 8.230 nan 0.000 0.406 107 Y N 4.983 125.233 120.300 -0.084 0.000 2.361 107 Y HA 0.752 5.321 4.550 0.031 0.000 0.337 107 Y C -1.503 174.359 175.900 -0.064 0.000 0.965 107 Y CA -1.070 56.977 58.100 -0.087 0.000 1.091 107 Y CB 1.570 39.958 38.460 -0.119 0.000 1.182 107 Y HN 0.579 nan 8.280 nan 0.000 0.450 108 L N 6.480 127.507 121.223 -0.326 0.000 2.334 108 L HA 0.537 4.897 4.340 0.033 0.000 0.273 108 L C -0.378 176.271 176.870 -0.368 0.000 1.013 108 L CA -1.095 53.587 54.840 -0.263 0.000 0.816 108 L CB 2.042 43.989 42.059 -0.188 0.000 1.278 108 L HN 0.524 nan 8.230 nan 0.000 0.431 109 I N 1.737 122.184 120.570 -0.205 0.000 2.494 109 I HA -0.061 4.129 4.170 0.033 0.000 0.289 109 I C 1.307 177.432 176.117 0.014 0.000 1.106 109 I CA 0.203 61.437 61.300 -0.110 0.000 1.369 109 I CB 0.417 38.422 38.000 0.008 0.000 1.410 109 I HN 0.715 nan 8.210 nan 0.000 0.523 110 H N 5.703 124.740 119.070 -0.056 0.000 2.353 110 H HA -0.072 4.503 4.556 0.032 0.000 0.300 110 H C -0.340 174.857 175.328 -0.218 0.000 1.090 110 H CA 1.254 57.266 56.048 -0.059 0.000 1.327 110 H CB 0.420 30.271 29.762 0.148 0.000 1.383 110 H HN 0.536 nan 8.280 nan 0.000 0.508 111 W N -1.450 119.909 121.300 0.099 0.000 3.107 111 W HA 0.253 4.929 4.660 0.027 0.000 0.331 111 W C -1.835 174.662 176.519 -0.037 0.000 1.204 111 W CA -2.074 55.239 57.345 -0.053 0.000 1.184 111 W CB 1.358 30.591 29.460 -0.378 0.000 1.421 111 W HN -0.164 nan 8.180 nan 0.000 0.544 112 P HA -0.051 nan 4.420 nan 0.000 0.230 112 P C 0.529 177.715 177.300 -0.191 0.000 1.158 112 P CA 1.004 63.874 63.100 -0.385 0.000 0.769 112 P CB -0.023 31.066 31.700 -1.019 0.000 0.807 113 T N -1.565 112.774 114.554 -0.359 0.000 2.729 113 T HA 0.539 4.909 4.350 0.033 0.000 0.296 113 T C 0.726 174.927 174.700 -0.831 0.000 0.928 113 T CA -0.742 60.910 62.100 -0.746 0.000 1.045 113 T CB 0.975 69.274 68.868 -0.948 0.000 0.902 113 T HN 0.005 nan 8.240 nan 0.000 0.500 114 G N 2.937 111.445 108.800 -0.486 0.000 2.415 114 G HA2 0.529 4.509 3.960 0.033 0.000 0.269 114 G HA3 0.529 4.509 3.960 0.033 0.000 0.269 114 G C -0.837 174.061 174.900 -0.003 0.000 1.209 114 G CA -0.571 44.158 45.100 -0.617 0.000 0.835 114 G HN 0.602 nan 8.290 nan 0.000 0.534 115 F N 0.215 119.956 119.950 -0.349 0.000 2.507 115 F HA 0.464 5.007 4.527 0.027 0.000 0.327 115 F C 0.756 176.473 175.800 -0.139 0.000 1.068 115 F CA -2.137 55.744 58.000 -0.198 0.000 0.965 115 F CB 1.757 40.606 39.000 -0.251 0.000 1.192 115 F HN 0.392 nan 8.300 nan 0.000 0.476 116 K N 3.794 124.256 120.400 0.103 0.000 2.504 116 K HA 0.013 4.353 4.320 0.033 0.000 0.278 116 K C -2.498 174.118 176.600 0.026 0.000 1.025 116 K CA -0.858 55.453 56.287 0.039 0.000 1.093 116 K CB 0.144 32.652 32.500 0.013 0.000 0.873 116 K HN 0.182 nan 8.250 nan 0.000 0.483 117 P HA 0.191 nan 4.420 nan 0.000 0.271 117 P C -0.246 177.049 177.300 -0.009 0.000 1.218 117 P CA -0.115 62.968 63.100 -0.029 0.000 0.780 117 P CB 1.181 32.879 31.700 -0.004 0.000 0.901 118 G N 1.209 109.997 108.800 -0.020 0.000 2.341 118 G HA2 0.077 4.057 3.960 0.033 0.000 0.293 118 G HA3 0.077 4.057 3.960 0.033 0.000 0.293 118 G C 0.003 174.908 174.900 0.008 0.000 1.298 118 G CA -0.630 44.474 45.100 0.007 0.000 0.868 118 G HN 0.195 nan 8.290 nan 0.000 0.540 119 K N 0.047 120.447 120.400 0.001 0.000 2.103 119 K HA 0.157 4.497 4.320 0.033 0.000 0.204 119 K C 0.846 177.364 176.600 -0.136 0.000 1.052 119 K CA 0.906 57.171 56.287 -0.037 0.000 0.945 119 K CB -0.093 32.386 32.500 -0.035 0.000 0.722 119 K HN 0.417 nan 8.250 nan 0.000 0.443 120 E N 0.034 120.194 120.200 -0.067 0.000 2.384 120 E HA -0.004 4.366 4.350 0.033 0.000 0.266 120 E C 0.326 176.983 176.600 0.095 0.000 1.012 120 E CA 0.112 56.484 56.400 -0.046 0.000 0.901 120 E CB 0.183 29.905 29.700 0.037 0.000 0.967 120 E HN -0.029 nan 8.360 nan 0.000 0.435 121 F N 1.227 121.281 119.950 0.173 0.000 2.293 121 F HA 0.110 4.655 4.527 0.030 0.000 0.297 121 F C 0.582 176.520 175.800 0.231 0.000 1.089 121 F CA 0.412 58.520 58.000 0.180 0.000 1.377 121 F CB 0.025 38.947 39.000 -0.130 0.000 1.051 121 F HN 0.322 nan 8.300 nan 0.000 0.511 122 F N 1.589 121.817 119.950 0.463 0.000 2.550 122 F HA 0.345 4.894 4.527 0.037 0.000 0.348 122 F C -2.340 173.479 175.800 0.032 0.000 1.219 122 F CA -2.543 55.603 58.000 0.243 0.000 1.203 122 F CB 0.199 39.318 39.000 0.199 0.000 1.436 122 F HN -0.274 nan 8.300 nan 0.000 0.541 123 P HA 0.212 nan 4.420 nan 0.000 0.271 123 P C -0.655 176.611 177.300 -0.057 0.000 1.233 123 P CA 0.234 63.346 63.100 0.020 0.000 0.764 123 P CB 1.327 33.031 31.700 0.007 0.000 0.825 124 L N 2.733 123.939 121.223 -0.028 0.000 2.319 124 L HA 0.433 4.793 4.340 0.033 0.000 0.267 124 L C 0.873 177.716 176.870 -0.044 0.000 1.011 124 L CA -1.095 53.713 54.840 -0.054 0.000 0.818 124 L CB 1.454 43.490 42.059 -0.038 0.000 1.316 124 L HN 0.322 nan 8.230 nan 0.000 0.432 125 D N -0.546 119.822 120.400 -0.054 0.000 2.478 125 D HA -0.012 4.648 4.640 0.033 0.000 0.274 125 D C 0.754 177.035 176.300 -0.032 0.000 1.234 125 D CA -0.532 53.444 54.000 -0.041 0.000 1.069 125 D CB 0.332 41.105 40.800 -0.045 0.000 1.113 125 D HN 0.633 nan 8.370 nan 0.000 0.571 126 E N -0.529 119.655 120.200 -0.026 0.000 2.338 126 E HA -0.131 4.239 4.350 0.033 0.000 0.197 126 E C 0.391 176.977 176.600 -0.023 0.000 1.007 126 E CA 0.638 57.025 56.400 -0.021 0.000 0.849 126 E CB -0.136 29.553 29.700 -0.017 0.000 0.774 126 E HN 0.296 nan 8.360 nan 0.000 0.506 127 S N -0.467 115.215 115.700 -0.029 0.000 2.572 127 S HA 0.338 4.827 4.470 0.033 0.000 0.228 127 S C 1.037 175.614 174.600 -0.038 0.000 0.963 127 S CA 0.343 58.524 58.200 -0.031 0.000 0.939 127 S CB 0.698 63.879 63.200 -0.032 0.000 0.804 127 S HN 0.575 nan 8.310 nan 0.000 0.480 128 G N 2.222 110.997 108.800 -0.042 0.000 2.176 128 G HA2 -0.226 3.754 3.960 0.033 0.000 0.253 128 G HA3 -0.226 3.754 3.960 0.033 0.000 0.253 128 G C -0.145 174.713 174.900 -0.070 0.000 0.979 128 G CA -0.451 44.619 45.100 -0.051 0.000 0.641 128 G HN 0.491 nan 8.290 nan 0.000 0.530 129 N N 0.278 118.933 118.700 -0.073 0.000 2.530 129 N HA 0.383 5.142 4.740 0.033 0.000 0.277 129 N C 0.380 175.818 175.510 -0.120 0.000 1.168 129 N CA -0.071 52.923 53.050 -0.092 0.000 0.979 129 N CB 2.247 40.685 38.487 -0.081 0.000 1.141 129 N HN 0.191 nan 8.380 nan 0.000 0.459 130 V N 1.982 121.796 119.914 -0.166 0.000 2.843 130 V HA 0.014 4.154 4.120 0.033 0.000 0.305 130 V C -0.080 175.887 176.094 -0.211 0.000 1.065 130 V CA -0.254 61.882 62.300 -0.273 0.000 1.116 130 V CB 0.994 32.513 31.823 -0.506 0.000 0.968 130 V HN 0.311 nan 8.190 nan 0.000 0.487 131 V N 9.511 129.299 119.914 -0.211 0.000 2.368 131 V HA 0.306 4.446 4.120 0.033 0.000 0.266 131 V C -1.992 174.045 176.094 -0.095 0.000 1.045 131 V CA -1.319 60.906 62.300 -0.125 0.000 0.899 131 V CB 0.860 32.635 31.823 -0.081 0.000 1.006 131 V HN 0.855 nan 8.190 nan 0.000 0.470 132 P HA 0.292 nan 4.420 nan 0.000 0.274 132 P C -0.347 176.962 177.300 0.016 0.000 1.256 132 P CA -0.310 62.791 63.100 0.001 0.000 0.795 132 P CB 0.672 32.218 31.700 -0.256 0.000 1.038 133 S N -1.399 114.341 115.700 0.066 0.000 2.681 133 S HA 0.367 4.856 4.470 0.033 0.000 0.299 133 S C -0.248 174.362 174.600 0.016 0.000 1.113 133 S CA -0.603 57.616 58.200 0.031 0.000 1.013 133 S CB 0.807 64.030 63.200 0.038 0.000 1.076 133 S HN 0.325 nan 8.310 nan 0.000 0.534 134 D N 1.543 121.952 120.400 0.014 0.000 2.713 134 D HA 0.293 4.953 4.640 0.033 0.000 0.229 134 D C 0.055 176.381 176.300 0.043 0.000 1.136 134 D CA -0.076 53.932 54.000 0.013 0.000 1.010 134 D CB -0.594 40.210 40.800 0.005 0.000 1.084 134 D HN 0.686 nan 8.370 nan 0.000 0.495 135 T N -0.612 113.983 114.554 0.068 0.000 2.924 135 T HA 0.571 4.941 4.350 0.033 0.000 0.291 135 T C -0.207 174.564 174.700 0.118 0.000 1.045 135 T CA -1.182 60.981 62.100 0.105 0.000 1.015 135 T CB 1.794 70.757 68.868 0.159 0.000 1.103 135 T HN 0.279 nan 8.240 nan 0.000 0.496 136 N N 0.796 119.569 118.700 0.121 0.000 2.405 136 N HA 0.355 5.115 4.740 0.033 0.000 0.285 136 N C 0.592 176.181 175.510 0.131 0.000 1.262 136 N CA -0.969 52.146 53.050 0.108 0.000 0.773 136 N CB 1.971 40.502 38.487 0.073 0.000 1.490 136 N HN 0.513 nan 8.380 nan 0.000 0.486 137 I N 0.570 121.209 120.570 0.115 0.000 2.208 137 I HA -0.260 3.929 4.170 0.033 0.000 0.245 137 I C 2.172 178.406 176.117 0.194 0.000 1.097 137 I CA 1.247 62.643 61.300 0.160 0.000 1.363 137 I CB -0.133 37.937 38.000 0.116 0.000 1.051 137 I HN 0.453 nan 8.210 nan 0.000 0.413 138 L N -0.054 121.257 121.223 0.147 0.000 2.056 138 L HA -0.209 4.151 4.340 0.033 0.000 0.207 138 L C 2.049 179.031 176.870 0.186 0.000 1.078 138 L CA 1.176 56.119 54.840 0.171 0.000 0.749 138 L CB -0.679 41.445 42.059 0.109 0.000 0.901 138 L HN 0.250 nan 8.230 nan 0.000 0.433 139 D N -0.678 119.801 120.400 0.132 0.000 2.149 139 D HA -0.116 4.544 4.640 0.033 0.000 0.201 139 D C 2.192 178.552 176.300 0.099 0.000 0.972 139 D CA 1.326 55.389 54.000 0.105 0.000 0.835 139 D CB -0.134 40.715 40.800 0.081 0.000 0.966 139 D HN 0.217 nan 8.370 nan 0.000 0.476 140 T N 0.267 114.885 114.554 0.107 0.000 2.746 140 T HA -0.162 4.208 4.350 0.033 0.000 0.267 140 T C 1.654 176.403 174.700 0.082 0.000 1.039 140 T CA 0.676 62.803 62.100 0.045 0.000 1.142 140 T CB -0.283 68.548 68.868 -0.061 0.000 0.866 140 T HN 0.376 nan 8.240 nan 0.000 0.444 141 W N 1.973 123.268 121.300 -0.009 0.000 2.358 141 W HA -0.152 4.521 4.660 0.021 0.000 0.303 141 W C 2.516 179.046 176.519 0.017 0.000 1.208 141 W CA 1.159 58.502 57.345 -0.004 0.000 1.274 141 W CB -0.383 29.088 29.460 0.017 0.000 1.138 141 W HN 0.305 nan 8.180 nan 0.000 0.515 142 A N 0.951 123.805 122.820 0.057 0.000 1.940 142 A HA -0.131 4.209 4.320 0.033 0.000 0.219 142 A C 2.124 179.646 177.584 -0.103 0.000 1.176 142 A CA 2.651 54.675 52.037 -0.023 0.000 0.631 142 A CB -1.285 17.749 19.000 0.057 0.000 0.814 142 A HN 0.327 nan 8.150 nan 0.000 0.446 143 A N -0.918 121.854 122.820 -0.079 0.000 1.930 143 A HA -0.076 4.264 4.320 0.033 0.000 0.217 143 A C 2.163 179.657 177.584 -0.150 0.000 1.175 143 A CA 1.769 53.757 52.037 -0.081 0.000 0.627 143 A CB -0.456 18.525 19.000 -0.032 0.000 0.815 143 A HN 0.445 nan 8.150 nan 0.000 0.443 144 M N -0.297 119.145 119.600 -0.265 0.000 2.117 144 M HA -0.155 4.344 4.480 0.033 0.000 0.262 144 M C 1.855 177.898 176.300 -0.429 0.000 1.065 144 M CA 1.497 56.576 55.300 -0.369 0.000 1.114 144 M CB -1.453 30.778 32.600 -0.615 0.000 1.361 144 M HN 0.534 nan 8.290 nan 0.000 0.408 145 E N 0.096 119.998 120.200 -0.497 0.000 2.118 145 E HA -0.196 4.173 4.350 0.033 0.000 0.195 145 E C 1.930 178.454 176.600 -0.127 0.000 0.992 145 E CA 0.924 57.162 56.400 -0.271 0.000 0.804 145 E CB -0.059 29.582 29.700 -0.097 0.000 0.741 145 E HN 0.447 nan 8.360 nan 0.000 0.458 146 E N 0.602 120.732 120.200 -0.117 0.000 2.153 146 E HA -0.157 4.212 4.350 0.033 0.000 0.194 146 E C 2.205 178.746 176.600 -0.099 0.000 0.988 146 E CA 0.660 57.018 56.400 -0.070 0.000 0.811 146 E CB -0.117 29.549 29.700 -0.056 0.000 0.746 146 E HN 0.371 nan 8.360 nan 0.000 0.466 147 L N 0.285 121.422 121.223 -0.143 0.000 2.093 147 L HA -0.146 4.214 4.340 0.033 0.000 0.208 147 L C 2.482 179.243 176.870 -0.182 0.000 1.085 147 L CA 0.653 55.400 54.840 -0.156 0.000 0.755 147 L CB -0.504 41.458 42.059 -0.162 0.000 0.904 147 L HN -0.009 nan 8.230 nan 0.000 0.435 148 V N -0.491 119.273 119.914 -0.250 0.000 2.307 148 V HA -0.262 3.878 4.120 0.033 0.000 0.245 148 V C 1.924 177.911 176.094 -0.179 0.000 1.045 148 V CA 1.814 63.920 62.300 -0.323 0.000 1.024 148 V CB -0.483 30.902 31.823 -0.731 0.000 0.651 148 V HN 0.403 nan 8.190 nan 0.000 0.449 149 D N -0.099 120.253 120.400 -0.080 0.000 2.348 149 D HA -0.092 4.568 4.640 0.033 0.000 0.216 149 D C 1.910 178.191 176.300 -0.033 0.000 0.970 149 D CA 0.760 54.762 54.000 0.003 0.000 0.889 149 D CB -0.018 40.820 40.800 0.063 0.000 0.912 149 D HN 0.612 nan 8.370 nan 0.000 0.524 150 E N -0.696 119.466 120.200 -0.063 0.000 2.474 150 E HA 0.244 4.614 4.350 0.033 0.000 0.195 150 E C 1.207 177.762 176.600 -0.075 0.000 1.039 150 E CA 0.247 56.610 56.400 -0.062 0.000 0.881 150 E CB 0.670 30.331 29.700 -0.066 0.000 0.970 150 E HN 0.161 nan 8.360 nan 0.000 0.486 151 G N 1.251 109.994 108.800 -0.095 0.000 2.143 151 G HA2 -0.277 3.702 3.960 0.033 0.000 0.249 151 G HA3 -0.277 3.702 3.960 0.033 0.000 0.249 151 G C 0.777 175.621 174.900 -0.095 0.000 0.981 151 G CA 0.191 45.229 45.100 -0.103 0.000 0.665 151 G HN 0.181 nan 8.290 nan 0.000 0.528 152 L N -0.071 121.087 121.223 -0.108 0.000 2.240 152 L HA 0.387 4.747 4.340 0.033 0.000 0.211 152 L C 1.582 178.387 176.870 -0.109 0.000 1.106 152 L CA 1.919 56.692 54.840 -0.111 0.000 0.793 152 L CB 0.066 42.026 42.059 -0.164 0.000 0.927 152 L HN 0.891 nan 8.230 nan 0.000 0.446 153 V N -5.346 114.487 119.914 -0.134 0.000 2.971 153 V HA 0.415 4.554 4.120 0.033 0.000 0.309 153 V C 0.468 176.477 176.094 -0.141 0.000 1.130 153 V CA -0.946 61.281 62.300 -0.122 0.000 0.964 153 V CB 2.056 33.786 31.823 -0.153 0.000 1.029 153 V HN 0.043 nan 8.190 nan 0.000 0.427 154 K N 2.076 122.411 120.400 -0.109 0.000 2.314 154 K HA 0.649 4.988 4.320 0.033 0.000 0.198 154 K C 0.551 177.065 176.600 -0.143 0.000 1.045 154 K CA 1.183 57.385 56.287 -0.142 0.000 0.988 154 K CB 0.779 33.205 32.500 -0.123 0.000 0.783 154 K HN 1.063 nan 8.250 nan 0.000 0.484 155 A N 1.329 124.078 122.820 -0.119 0.000 2.574 155 A HA 0.607 4.947 4.320 0.033 0.000 0.297 155 A C -1.190 176.359 177.584 -0.059 0.000 1.062 155 A CA -0.946 51.044 52.037 -0.078 0.000 0.686 155 A CB 1.079 20.095 19.000 0.028 0.000 1.285 155 A HN 0.219 nan 8.150 nan 0.000 0.403 156 I N -0.918 119.624 120.570 -0.046 0.000 2.785 156 I HA 1.009 5.199 4.170 0.033 0.000 0.302 156 I C 0.158 176.393 176.117 0.197 0.000 1.069 156 I CA -0.838 60.454 61.300 -0.013 0.000 1.045 156 I CB 2.316 40.145 38.000 -0.285 0.000 1.236 156 I HN 0.970 nan 8.210 nan 0.000 0.429 157 G N 3.657 112.579 108.800 0.204 0.000 2.682 157 G HA2 0.689 4.669 3.960 0.033 0.000 0.303 157 G HA3 0.689 4.669 3.960 0.033 0.000 0.303 157 G C -1.286 173.638 174.900 0.040 0.000 1.341 157 G CA -0.825 44.376 45.100 0.167 0.000 0.784 157 G HN 0.972 nan 8.290 nan 0.000 0.497 158 I N -2.785 117.663 120.570 -0.203 0.000 3.145 158 I HA 0.908 5.098 4.170 0.033 0.000 0.313 158 I C -0.906 175.041 176.117 -0.283 0.000 1.122 158 I CA -1.098 59.908 61.300 -0.490 0.000 0.987 158 I CB 2.150 39.366 38.000 -1.306 0.000 1.236 158 I HN 0.642 nan 8.210 nan 0.000 0.453 159 S N 1.896 117.485 115.700 -0.185 0.000 2.546 159 S HA 0.416 4.906 4.470 0.033 0.000 0.272 159 S C -0.347 174.270 174.600 0.029 0.000 1.140 159 S CA -0.485 57.681 58.200 -0.056 0.000 0.920 159 S CB 0.859 63.987 63.200 -0.120 0.000 1.083 159 S HN 0.917 nan 8.310 nan 0.000 0.476 160 N N 1.226 119.925 118.700 -0.001 0.000 2.747 160 N HA -0.154 4.606 4.740 0.033 0.000 0.249 160 N C -1.164 174.416 175.510 0.117 0.000 1.107 160 N CA 0.883 53.910 53.050 -0.037 0.000 0.707 160 N CB -1.443 36.637 38.487 -0.678 0.000 1.054 160 N HN 0.440 nan 8.380 nan 0.000 0.555 161 F N 1.732 121.631 119.950 -0.086 0.000 2.404 161 F HA 0.264 4.809 4.527 0.029 0.000 0.345 161 F C 1.401 177.185 175.800 -0.026 0.000 1.110 161 F CA -1.261 56.691 58.000 -0.080 0.000 1.130 161 F CB 0.699 39.651 39.000 -0.081 0.000 1.129 161 F HN 0.079 nan 8.300 nan 0.000 0.500 162 N N 1.822 120.545 118.700 0.039 0.000 2.408 162 N HA 0.001 4.761 4.740 0.033 0.000 0.260 162 N C 1.192 176.684 175.510 -0.030 0.000 1.242 162 N CA -0.113 52.953 53.050 0.027 0.000 0.959 162 N CB 0.014 38.472 38.487 -0.049 0.000 1.201 162 N HN 0.669 nan 8.380 nan 0.000 0.511 163 H N -0.033 118.868 119.070 -0.282 0.000 2.421 163 H HA -0.026 4.551 4.556 0.036 0.000 0.298 163 H C 1.248 176.294 175.328 -0.470 0.000 1.087 163 H CA 1.256 56.985 56.048 -0.532 0.000 1.330 163 H CB -0.288 28.883 29.762 -0.985 0.000 1.388 163 H HN 0.529 nan 8.280 nan 0.000 0.526 164 L N 0.433 121.093 121.223 -0.938 0.000 2.156 164 L HA -0.130 4.230 4.340 0.033 0.000 0.208 164 L C 2.865 179.552 176.870 -0.305 0.000 1.095 164 L CA 1.095 55.528 54.840 -0.678 0.000 0.770 164 L CB -0.352 41.368 42.059 -0.565 0.000 0.914 164 L HN 0.260 nan 8.230 nan 0.000 0.439 165 Q N -0.524 119.150 119.800 -0.210 0.000 2.079 165 Q HA -0.139 4.221 4.340 0.033 0.000 0.200 165 Q C 2.379 178.438 176.000 0.098 0.000 0.974 165 Q CA 1.233 56.987 55.803 -0.083 0.000 0.840 165 Q CB -0.122 28.488 28.738 -0.213 0.000 0.898 165 Q HN 0.326 nan 8.270 nan 0.000 0.430 166 V N 1.314 121.299 119.914 0.118 0.000 2.295 166 V HA -0.289 3.851 4.120 0.033 0.000 0.246 166 V C 2.172 178.295 176.094 0.047 0.000 1.049 166 V CA 2.138 64.503 62.300 0.109 0.000 1.024 166 V CB -0.604 31.362 31.823 0.237 0.000 0.648 166 V HN 0.420 nan 8.190 nan 0.000 0.447 167 E N -0.532 119.692 120.200 0.040 0.000 2.160 167 E HA -0.259 4.111 4.350 0.033 0.000 0.195 167 E C 2.293 178.879 176.600 -0.023 0.000 0.991 167 E CA 1.378 57.801 56.400 0.039 0.000 0.810 167 E CB -0.058 29.615 29.700 -0.044 0.000 0.742 167 E HN 0.372 nan 8.360 nan 0.000 0.466 168 M N 0.304 119.874 119.600 -0.049 0.000 2.086 168 M HA -0.157 4.343 4.480 0.033 0.000 0.261 168 M C 2.306 178.572 176.300 -0.057 0.000 1.067 168 M CA 1.307 56.581 55.300 -0.044 0.000 1.116 168 M CB -0.685 31.894 32.600 -0.035 0.000 1.348 168 M HN 0.250 nan 8.290 nan 0.000 0.407 169 I N -0.139 120.364 120.570 -0.113 0.000 2.202 169 I HA -0.316 3.874 4.170 0.033 0.000 0.242 169 I C 2.311 178.313 176.117 -0.192 0.000 1.091 169 I CA 0.976 62.122 61.300 -0.256 0.000 1.368 169 I CB -0.434 37.208 38.000 -0.596 0.000 1.058 169 I HN 0.225 nan 8.210 nan 0.000 0.410 170 L N 0.611 121.751 121.223 -0.139 0.000 2.127 170 L HA -0.223 4.137 4.340 0.033 0.000 0.211 170 L C 1.511 178.360 176.870 -0.034 0.000 1.089 170 L CA 1.291 56.085 54.840 -0.077 0.000 0.757 170 L CB -0.660 41.383 42.059 -0.026 0.000 0.899 170 L HN 0.374 nan 8.230 nan 0.000 0.434 171 N N -0.145 118.540 118.700 -0.025 0.000 2.322 171 N HA 0.002 4.762 4.740 0.033 0.000 0.194 171 N C 0.395 175.904 175.510 -0.001 0.000 1.126 171 N CA 0.205 53.252 53.050 -0.007 0.000 0.845 171 N CB 0.109 38.594 38.487 -0.003 0.000 0.976 171 N HN 0.241 nan 8.380 nan 0.000 0.475 172 K N 2.350 122.749 120.400 -0.002 0.000 2.447 172 K HA 0.079 4.419 4.320 0.033 0.000 0.281 172 K C -2.387 174.232 176.600 0.032 0.000 1.031 172 K CA -1.170 55.131 56.287 0.023 0.000 1.019 172 K CB 0.448 32.977 32.500 0.049 0.000 0.918 172 K HN -0.116 nan 8.250 nan 0.000 0.476 173 P HA -0.009 nan 4.420 nan 0.000 0.264 173 P C 0.106 177.427 177.300 0.035 0.000 1.193 173 P CA 0.694 63.810 63.100 0.026 0.000 0.763 173 P CB 0.649 32.363 31.700 0.024 0.000 0.810 174 G N 2.015 110.830 108.800 0.025 0.000 2.168 174 G HA2 -0.287 3.693 3.960 0.033 0.000 0.257 174 G HA3 -0.287 3.693 3.960 0.033 0.000 0.257 174 G C 0.057 174.980 174.900 0.039 0.000 0.997 174 G CA -0.282 44.832 45.100 0.023 0.000 0.708 174 G HN 0.598 nan 8.290 nan 0.000 0.520 175 L N -0.327 120.930 121.223 0.056 0.000 2.615 175 L HA 0.316 4.676 4.340 0.033 0.000 0.284 175 L C 1.426 178.319 176.870 0.039 0.000 1.237 175 L CA 1.662 56.561 54.840 0.099 0.000 0.905 175 L CB 0.437 42.547 42.059 0.085 0.000 1.149 175 L HN 0.322 nan 8.230 nan 0.000 0.499 176 K N 3.730 124.159 120.400 0.048 0.000 2.262 176 K HA 0.163 4.503 4.320 0.033 0.000 0.200 176 K C -0.744 175.604 176.600 -0.421 0.000 1.058 176 K CA 0.492 56.660 56.287 -0.199 0.000 0.974 176 K CB 0.285 32.639 32.500 -0.244 0.000 0.910 176 K HN 0.434 nan 8.250 nan 0.000 0.484 177 Y N 1.563 121.968 120.300 0.175 0.000 2.361 177 Y HA 0.320 4.888 4.550 0.030 0.000 0.337 177 Y C -0.347 175.764 175.900 0.351 0.000 0.965 177 Y CA -1.199 57.022 58.100 0.201 0.000 1.091 177 Y CB 1.443 39.981 38.460 0.130 0.000 1.182 177 Y HN -0.282 nan 8.280 nan 0.000 0.450 178 K N 4.374 124.969 120.400 0.325 0.000 2.258 178 K HA 0.226 4.566 4.320 0.033 0.000 0.264 178 K C -2.487 174.288 176.600 0.291 0.000 1.007 178 K CA -1.610 54.802 56.287 0.207 0.000 0.941 178 K CB 0.209 32.755 32.500 0.076 0.000 0.966 178 K HN 0.295 nan 8.250 nan 0.000 0.480 179 P HA -0.051 nan 4.420 nan 0.000 0.268 179 P C -0.554 176.791 177.300 0.076 0.000 1.204 179 P CA 0.258 63.404 63.100 0.077 0.000 0.768 179 P CB 0.985 32.512 31.700 -0.288 0.000 0.842 180 A N 3.324 126.217 122.820 0.121 0.000 2.030 180 A HA 0.191 4.531 4.320 0.033 0.000 0.215 180 A C 0.652 178.258 177.584 0.037 0.000 1.164 180 A CA 1.136 53.221 52.037 0.079 0.000 0.697 180 A CB 0.074 19.134 19.000 0.101 0.000 0.827 180 A HN 0.424 nan 8.150 nan 0.000 0.457 181 V N 0.035 119.964 119.914 0.026 0.000 2.888 181 V HA 0.299 4.438 4.120 0.033 0.000 0.309 181 V C -1.002 175.072 176.094 -0.034 0.000 1.114 181 V CA -0.919 61.386 62.300 0.008 0.000 0.940 181 V CB 1.957 33.804 31.823 0.040 0.000 1.021 181 V HN 0.492 nan 8.190 nan 0.000 0.426 182 N N 2.758 121.440 118.700 -0.029 0.000 2.442 182 N HA 0.369 5.129 4.740 0.033 0.000 0.274 182 N C -0.836 174.676 175.510 0.004 0.000 1.002 182 N CA -0.450 52.576 53.050 -0.040 0.000 0.910 182 N CB 1.567 40.045 38.487 -0.016 0.000 1.244 182 N HN 0.814 nan 8.380 nan 0.000 0.492 183 Q N 5.702 125.513 119.800 0.019 0.000 2.303 183 Q HA 0.408 4.768 4.340 0.033 0.000 0.257 183 Q C -0.791 175.276 176.000 0.112 0.000 0.941 183 Q CA -0.536 55.320 55.803 0.088 0.000 0.931 183 Q CB 0.725 29.536 28.738 0.121 0.000 1.215 183 Q HN 0.677 nan 8.270 nan 0.000 0.437 184 I N -0.270 120.299 120.570 -0.001 0.000 2.969 184 I HA 0.551 4.741 4.170 0.033 0.000 0.307 184 I C -0.677 174.980 176.117 -0.766 0.000 1.149 184 I CA -1.234 59.925 61.300 -0.235 0.000 1.008 184 I CB 2.092 40.022 38.000 -0.118 0.000 1.232 184 I HN 0.549 nan 8.210 nan 0.000 0.435 185 E N 2.486 121.954 120.200 -1.220 0.000 2.384 185 E HA 0.289 4.658 4.350 0.033 0.000 0.266 185 E C -1.470 174.837 176.600 -0.489 0.000 1.012 185 E CA -0.143 55.599 56.400 -1.097 0.000 0.901 185 E CB 1.008 30.313 29.700 -0.660 0.000 0.967 185 E HN 0.737 nan 8.360 nan 0.000 0.435 186 C N 6.883 126.003 119.300 -0.301 0.000 2.989 186 C HA 0.506 4.986 4.460 0.033 0.000 0.397 186 C C -1.518 173.411 174.990 -0.103 0.000 1.022 186 C CA -0.327 58.530 59.018 -0.269 0.000 1.232 186 C CB 0.406 28.037 27.740 -0.182 0.000 1.638 186 C HN 0.989 nan 8.230 nan 0.000 0.534 187 H N 2.374 121.520 119.070 0.127 0.000 2.917 187 H HA 0.352 4.928 4.556 0.033 0.000 0.299 187 H C -2.874 172.616 175.328 0.270 0.000 1.418 187 H CA -1.072 55.100 56.048 0.207 0.000 1.138 187 H CB 0.540 30.391 29.762 0.149 0.000 1.830 187 H HN 0.117 nan 8.280 nan 0.000 0.514 188 P HA -0.117 nan 4.420 nan 0.000 0.221 188 P C 0.529 178.071 177.300 0.403 0.000 1.145 188 P CA 1.405 64.640 63.100 0.226 0.000 0.795 188 P CB -0.097 31.564 31.700 -0.065 0.000 0.775 189 Y N -2.031 118.617 120.300 0.580 0.000 2.466 189 Y HA 0.350 4.919 4.550 0.033 0.000 0.272 189 Y C 1.001 177.123 175.900 0.369 0.000 1.169 189 Y CA -0.562 57.830 58.100 0.486 0.000 1.285 189 Y CB -0.198 38.584 38.460 0.536 0.000 1.078 189 Y HN -0.129 nan 8.280 nan 0.000 0.523 190 L N 0.361 121.714 121.223 0.217 0.000 2.457 190 L HA 0.272 4.632 4.340 0.033 0.000 0.259 190 L C 0.846 177.641 176.870 -0.125 0.000 1.377 190 L CA 0.081 54.884 54.840 -0.062 0.000 0.887 190 L CB 0.278 42.156 42.059 -0.302 0.000 1.085 190 L HN 0.058 nan 8.230 nan 0.000 0.509 191 T N -2.106 112.460 114.554 0.020 0.000 3.088 191 T HA 0.026 4.396 4.350 0.033 0.000 0.259 191 T C 0.654 175.325 174.700 -0.050 0.000 1.122 191 T CA 0.393 62.507 62.100 0.023 0.000 1.095 191 T CB -0.132 68.799 68.868 0.106 0.000 0.930 191 T HN 0.535 nan 8.240 nan 0.000 0.508 192 Q N 0.389 120.154 119.800 -0.059 0.000 2.468 192 Q HA -0.226 4.134 4.340 0.033 0.000 0.289 192 Q C 0.625 176.579 176.000 -0.076 0.000 1.299 192 Q CA 0.929 56.693 55.803 -0.066 0.000 0.838 192 Q CB -1.944 26.743 28.738 -0.085 0.000 1.195 192 Q HN 0.765 nan 8.270 nan 0.000 0.456 193 E N 0.514 120.663 120.200 -0.085 0.000 2.077 193 E HA -0.175 4.195 4.350 0.033 0.000 0.193 193 E C 1.657 178.154 176.600 -0.171 0.000 0.989 193 E CA 1.400 57.734 56.400 -0.110 0.000 0.800 193 E CB 0.067 29.708 29.700 -0.097 0.000 0.746 193 E HN 0.385 nan 8.360 nan 0.000 0.452 194 K N 0.213 120.440 120.400 -0.288 0.000 2.062 194 K HA -0.099 4.241 4.320 0.033 0.000 0.205 194 K C 2.110 178.495 176.600 -0.358 0.000 1.051 194 K CA 0.519 56.456 56.287 -0.582 0.000 0.941 194 K CB -0.048 31.672 32.500 -1.299 0.000 0.719 194 K HN 0.013 nan 8.250 nan 0.000 0.440 195 L N 1.449 122.635 121.223 -0.062 0.000 2.109 195 L HA -0.054 4.306 4.340 0.033 0.000 0.207 195 L C 1.775 178.737 176.870 0.155 0.000 1.086 195 L CA 1.396 56.377 54.840 0.236 0.000 0.760 195 L CB -0.161 42.046 42.059 0.246 0.000 0.910 195 L HN 0.130 nan 8.230 nan 0.000 0.437 196 I N -0.783 119.804 120.570 0.029 0.000 2.226 196 I HA -0.292 3.898 4.170 0.033 0.000 0.245 196 I C 2.558 178.672 176.117 -0.004 0.000 1.100 196 I CA 1.312 62.610 61.300 -0.003 0.000 1.374 196 I CB -0.481 37.483 38.000 -0.060 0.000 1.057 196 I HN 0.442 nan 8.210 nan 0.000 0.413 197 Q N 0.655 120.440 119.800 -0.026 0.000 2.096 197 Q HA -0.281 4.079 4.340 0.033 0.000 0.204 197 Q C 2.240 178.254 176.000 0.024 0.000 0.982 197 Q CA 2.100 57.887 55.803 -0.028 0.000 0.850 197 Q CB -0.441 28.258 28.738 -0.066 0.000 0.901 197 Q HN 0.578 nan 8.270 nan 0.000 0.422 198 Y N 0.502 120.798 120.300 -0.007 0.000 2.114 198 Y HA -0.268 4.302 4.550 0.032 0.000 0.284 198 Y C 2.565 178.497 175.900 0.053 0.000 1.143 198 Y CA 2.003 60.146 58.100 0.071 0.000 1.135 198 Y CB -0.769 37.819 38.460 0.213 0.000 0.980 198 Y HN 0.228 nan 8.280 nan 0.000 0.499 199 C N 0.795 120.102 119.300 0.011 0.000 2.413 199 C HA -0.228 4.252 4.460 0.033 0.000 0.276 199 C C 2.632 177.535 174.990 -0.146 0.000 1.236 199 C CA 1.579 60.539 59.018 -0.098 0.000 1.735 199 C CB -1.265 26.496 27.740 0.034 0.000 2.031 199 C HN 0.645 nan 8.230 nan 0.000 0.474 200 Q N 0.864 120.609 119.800 -0.092 0.000 2.170 200 Q HA -0.164 4.196 4.340 0.033 0.000 0.203 200 Q C 2.346 178.281 176.000 -0.109 0.000 0.976 200 Q CA 1.889 57.639 55.803 -0.088 0.000 0.858 200 Q CB -0.290 28.407 28.738 -0.068 0.000 0.907 200 Q HN 0.862 nan 8.270 nan 0.000 0.433 201 S N 0.140 115.757 115.700 -0.138 0.000 2.481 201 S HA -0.024 4.466 4.470 0.033 0.000 0.231 201 S C 1.410 175.905 174.600 -0.175 0.000 0.996 201 S CA 0.550 58.669 58.200 -0.134 0.000 0.942 201 S CB 0.178 63.309 63.200 -0.115 0.000 0.768 201 S HN 0.094 nan 8.310 nan 0.000 0.520 202 K N 0.928 121.174 120.400 -0.257 0.000 2.397 202 K HA 0.323 4.663 4.320 0.033 0.000 0.202 202 K C 1.171 177.688 176.600 -0.138 0.000 1.022 202 K CA 0.430 56.582 56.287 -0.226 0.000 1.141 202 K CB -0.295 31.998 32.500 -0.346 0.000 0.857 202 K HN 0.530 nan 8.250 nan 0.000 0.514 203 G N 2.027 110.762 108.800 -0.109 0.000 2.198 203 G HA2 -0.264 3.715 3.960 0.033 0.000 0.260 203 G HA3 -0.264 3.715 3.960 0.033 0.000 0.260 203 G C -0.003 174.862 174.900 -0.058 0.000 1.025 203 G CA 0.025 45.084 45.100 -0.069 0.000 0.769 203 G HN 0.332 nan 8.290 nan 0.000 0.507 204 I N 0.430 120.954 120.570 -0.076 0.000 2.336 204 I HA 0.363 4.553 4.170 0.033 0.000 0.292 204 I C 0.783 176.873 176.117 -0.044 0.000 0.991 204 I CA -1.110 60.157 61.300 -0.055 0.000 1.227 204 I CB 1.747 39.705 38.000 -0.069 0.000 1.366 204 I HN -0.119 nan 8.210 nan 0.000 0.466 205 V N 7.363 127.260 119.914 -0.029 0.000 2.686 205 V HA 0.170 4.310 4.120 0.033 0.000 0.295 205 V C 0.239 176.321 176.094 -0.021 0.000 1.055 205 V CA -0.404 61.878 62.300 -0.030 0.000 1.050 205 V CB 1.675 33.480 31.823 -0.030 0.000 0.984 205 V HN 0.375 nan 8.190 nan 0.000 0.482 206 V N 4.126 124.025 119.914 -0.026 0.000 2.427 206 V HA 0.384 4.524 4.120 0.033 0.000 0.286 206 V C 0.300 176.391 176.094 -0.006 0.000 1.034 206 V CA -0.319 61.971 62.300 -0.016 0.000 0.893 206 V CB 1.918 33.723 31.823 -0.030 0.000 0.982 206 V HN 0.971 nan 8.190 nan 0.000 0.452 207 T N 4.336 118.904 114.554 0.025 0.000 2.794 207 T HA 0.615 4.985 4.350 0.033 0.000 0.280 207 T C 0.089 174.820 174.700 0.051 0.000 0.987 207 T CA -0.242 61.895 62.100 0.062 0.000 0.993 207 T CB 1.447 70.391 68.868 0.127 0.000 0.939 207 T HN 0.871 nan 8.240 nan 0.000 0.449 208 A N 3.820 126.663 122.820 0.039 0.000 2.269 208 A HA 0.629 4.969 4.320 0.033 0.000 0.302 208 A C -0.412 177.250 177.584 0.129 0.000 1.266 208 A CA -0.666 51.378 52.037 0.012 0.000 0.894 208 A CB -0.244 18.746 19.000 -0.016 0.000 1.147 208 A HN 0.815 nan 8.150 nan 0.000 0.537 209 Y N 0.863 121.225 120.300 0.104 0.000 2.519 209 Y HA 0.592 5.161 4.550 0.032 0.000 0.324 209 Y C 0.564 176.592 175.900 0.213 0.000 1.214 209 Y CA -1.497 56.695 58.100 0.153 0.000 1.260 209 Y CB 0.328 38.880 38.460 0.154 0.000 1.311 209 Y HN 0.745 nan 8.280 nan 0.000 0.505 210 S N 1.446 117.491 115.700 0.576 0.000 3.477 210 S HA -0.128 4.362 4.470 0.033 0.000 0.371 210 S C -1.774 173.040 174.600 0.357 0.000 0.965 210 S CA 0.660 59.139 58.200 0.465 0.000 1.239 210 S CB -1.288 62.259 63.200 0.577 0.000 0.918 210 S HN 0.846 nan 8.310 nan 0.000 0.498 211 P HA -0.002 nan 4.420 nan 0.000 0.226 211 P C 0.913 178.322 177.300 0.183 0.000 1.153 211 P CA 0.713 63.958 63.100 0.242 0.000 0.777 211 P CB 0.011 31.818 31.700 0.179 0.000 0.794 212 L N -1.694 119.612 121.223 0.139 0.000 2.607 212 L HA 0.359 4.719 4.340 0.033 0.000 0.228 212 L C 1.483 178.375 176.870 0.037 0.000 1.123 212 L CA 0.518 55.401 54.840 0.072 0.000 0.890 212 L CB -0.808 41.292 42.059 0.068 0.000 1.103 212 L HN 0.058 nan 8.230 nan 0.000 0.468 213 G N -0.155 108.673 108.800 0.047 0.000 2.143 213 G HA2 -0.339 3.641 3.960 0.033 0.000 0.249 213 G HA3 -0.339 3.641 3.960 0.033 0.000 0.249 213 G C 0.533 175.545 174.900 0.187 0.000 0.981 213 G CA 0.340 45.475 45.100 0.059 0.000 0.665 213 G HN 0.306 nan 8.290 nan 0.000 0.528 214 S N -0.172 115.622 115.700 0.156 0.000 3.524 214 S HA -0.155 4.334 4.470 0.033 0.000 0.377 214 S C 0.140 174.765 174.600 0.041 0.000 0.949 214 S CA 1.122 59.392 58.200 0.116 0.000 1.264 214 S CB -0.293 63.045 63.200 0.230 0.000 0.918 214 S HN 0.701 nan 8.310 nan 0.000 0.517 215 P HA -0.095 nan 4.420 nan 0.000 0.223 215 P C 0.754 178.001 177.300 -0.089 0.000 1.144 215 P CA 1.458 64.554 63.100 -0.008 0.000 0.783 215 P CB -0.141 31.552 31.700 -0.011 0.000 0.771 216 D N -0.385 119.914 120.400 -0.168 0.000 2.340 216 D HA -0.041 4.619 4.640 0.033 0.000 0.217 216 D C 0.758 176.799 176.300 -0.431 0.000 1.081 216 D CA -0.295 53.546 54.000 -0.264 0.000 0.842 216 D CB -0.730 39.901 40.800 -0.281 0.000 0.934 216 D HN 0.261 nan 8.370 nan 0.000 0.511 217 R N 1.163 121.394 120.500 -0.449 0.000 2.585 217 R HA 0.092 4.452 4.340 0.033 0.000 0.275 217 R C -1.693 174.141 176.300 -0.777 0.000 1.018 217 R CA -0.740 54.912 56.100 -0.747 0.000 1.072 217 R CB -0.191 29.721 30.300 -0.647 0.000 0.953 217 R HN -0.127 nan 8.270 nan 0.000 0.419 218 P HA -0.072 nan 4.420 nan 0.000 0.237 218 P C -0.121 177.083 177.300 -0.160 0.000 1.178 218 P CA 0.763 63.635 63.100 -0.380 0.000 0.766 218 P CB -0.086 31.505 31.700 -0.183 0.000 0.876 219 W N -1.538 119.814 121.300 0.086 0.000 2.966 219 W HA 0.711 5.391 4.660 0.034 0.000 0.406 219 W C -0.023 176.559 176.519 0.106 0.000 1.027 219 W CA -1.243 56.152 57.345 0.084 0.000 1.930 219 W CB -1.194 28.320 29.460 0.089 0.000 1.144 219 W HN -0.157 nan 8.180 nan 0.000 0.626 220 A N 2.262 125.115 122.820 0.056 0.000 2.561 220 A HA 0.351 4.690 4.320 0.033 0.000 0.234 220 A C 0.215 177.898 177.584 0.165 0.000 1.055 220 A CA 0.283 52.404 52.037 0.139 0.000 0.756 220 A CB 0.194 19.214 19.000 0.034 0.000 0.986 220 A HN 0.412 nan 8.150 nan 0.000 0.505 221 K N 2.823 123.337 120.400 0.191 0.000 2.318 221 K HA 0.445 4.785 4.320 0.033 0.000 0.249 221 K C -2.136 174.521 176.600 0.095 0.000 0.942 221 K CA -1.884 54.485 56.287 0.137 0.000 0.808 221 K CB 1.938 34.529 32.500 0.151 0.000 1.189 221 K HN 0.307 nan 8.250 nan 0.000 0.428 222 P HA -0.179 nan 4.420 nan 0.000 0.218 222 P C 0.103 177.412 177.300 0.015 0.000 1.148 222 P CA 1.369 64.486 63.100 0.029 0.000 0.822 222 P CB 0.290 32.002 31.700 0.019 0.000 0.784 223 E N -0.432 119.783 120.200 0.025 0.000 2.347 223 E HA -0.059 4.311 4.350 0.033 0.000 0.196 223 E C 0.436 177.020 176.600 -0.028 0.000 1.008 223 E CA 0.503 56.904 56.400 0.002 0.000 0.852 223 E CB -0.808 28.903 29.700 0.019 0.000 0.783 223 E HN 0.367 nan 8.360 nan 0.000 0.505 224 D N 1.956 122.359 120.400 0.006 0.000 2.399 224 D HA 0.051 4.711 4.640 0.033 0.000 0.241 224 D C -2.060 174.088 176.300 -0.252 0.000 1.133 224 D CA -1.431 52.532 54.000 -0.062 0.000 0.890 224 D CB 0.090 40.984 40.800 0.156 0.000 1.201 224 D HN -0.012 nan 8.370 nan 0.000 0.432 225 P HA 0.032 nan 4.420 nan 0.000 0.268 225 P C -0.620 176.452 177.300 -0.381 0.000 1.205 225 P CA -0.236 62.513 63.100 -0.585 0.000 0.771 225 P CB 0.670 31.730 31.700 -1.066 0.000 0.858 226 S N 2.603 118.237 115.700 -0.111 0.000 2.667 226 S HA 0.272 4.762 4.470 0.033 0.000 0.304 226 S C 1.169 175.794 174.600 0.041 0.000 1.135 226 S CA -0.731 57.456 58.200 -0.021 0.000 1.125 226 S CB -0.212 62.968 63.200 -0.034 0.000 0.996 226 S HN 0.307 nan 8.310 nan 0.000 0.474 227 L N 4.401 125.613 121.223 -0.019 0.000 2.046 227 L HA -0.074 4.286 4.340 0.033 0.000 0.208 227 L C 2.054 178.874 176.870 -0.084 0.000 1.077 227 L CA 1.394 56.128 54.840 -0.177 0.000 0.747 227 L CB -0.305 41.561 42.059 -0.321 0.000 0.896 227 L HN 0.649 nan 8.230 nan 0.000 0.432 228 L N -0.789 120.406 121.223 -0.047 0.000 2.275 228 L HA -0.142 4.218 4.340 0.033 0.000 0.215 228 L C 1.848 178.704 176.870 -0.024 0.000 1.119 228 L CA 0.779 55.602 54.840 -0.028 0.000 0.790 228 L CB -0.192 41.859 42.059 -0.014 0.000 0.919 228 L HN 0.241 nan 8.230 nan 0.000 0.443 229 E N -0.863 119.323 120.200 -0.023 0.000 2.501 229 E HA 0.036 4.406 4.350 0.033 0.000 0.200 229 E C -0.164 176.420 176.600 -0.026 0.000 1.016 229 E CA -0.018 56.368 56.400 -0.023 0.000 0.921 229 E CB 0.025 29.711 29.700 -0.023 0.000 1.034 229 E HN 0.208 nan 8.360 nan 0.000 0.468 230 D N 2.425 122.810 120.400 -0.024 0.000 2.382 230 D HA -0.013 4.647 4.640 0.033 0.000 0.259 230 D C -1.447 174.827 176.300 -0.044 0.000 1.224 230 D CA -1.667 52.314 54.000 -0.033 0.000 0.894 230 D CB 1.424 42.213 40.800 -0.017 0.000 1.127 230 D HN -0.071 nan 8.370 nan 0.000 0.487 231 P HA -0.113 nan 4.420 nan 0.000 0.220 231 P C 1.112 178.394 177.300 -0.030 0.000 1.148 231 P CA 0.876 63.954 63.100 -0.037 0.000 0.803 231 P CB 0.352 32.028 31.700 -0.040 0.000 0.782 232 R N -0.383 120.083 120.500 -0.057 0.000 2.075 232 R HA 0.017 4.377 4.340 0.033 0.000 0.232 232 R C 2.507 178.842 176.300 0.059 0.000 1.126 232 R CA 1.138 57.230 56.100 -0.012 0.000 0.963 232 R CB -0.739 29.489 30.300 -0.120 0.000 0.858 232 R HN 0.248 nan 8.270 nan 0.000 0.435 233 I N 0.946 121.537 120.570 0.035 0.000 2.353 233 I HA -0.200 3.990 4.170 0.033 0.000 0.248 233 I C 1.958 178.095 176.117 0.033 0.000 1.119 233 I CA 1.159 62.493 61.300 0.056 0.000 1.417 233 I CB -0.256 37.754 38.000 0.017 0.000 1.078 233 I HN 0.095 nan 8.210 nan 0.000 0.421 234 K N 1.318 121.725 120.400 0.011 0.000 2.103 234 K HA -0.176 4.164 4.320 0.033 0.000 0.207 234 K C 2.267 178.876 176.600 0.015 0.000 1.048 234 K CA 1.640 57.931 56.287 0.006 0.000 0.930 234 K CB -0.273 32.224 32.500 -0.006 0.000 0.716 234 K HN 0.332 nan 8.250 nan 0.000 0.444 235 A N 1.321 124.153 122.820 0.021 0.000 1.930 235 A HA -0.100 4.240 4.320 0.033 0.000 0.217 235 A C 2.098 179.705 177.584 0.038 0.000 1.175 235 A CA 1.077 53.127 52.037 0.021 0.000 0.627 235 A CB -0.461 18.552 19.000 0.021 0.000 0.815 235 A HN 0.159 nan 8.150 nan 0.000 0.443 236 I N -0.182 120.429 120.570 0.069 0.000 2.226 236 I HA -0.276 3.913 4.170 0.033 0.000 0.245 236 I C 2.973 179.193 176.117 0.170 0.000 1.100 236 I CA 0.970 62.342 61.300 0.120 0.000 1.374 236 I CB -0.344 37.733 38.000 0.128 0.000 1.057 236 I HN 0.360 nan 8.210 nan 0.000 0.413 237 A N 0.874 123.756 122.820 0.103 0.000 1.883 237 A HA -0.215 4.125 4.320 0.033 0.000 0.217 237 A C 2.542 180.148 177.584 0.035 0.000 1.186 237 A CA 2.069 54.146 52.037 0.066 0.000 0.624 237 A CB -0.922 18.087 19.000 0.015 0.000 0.822 237 A HN 0.436 nan 8.150 nan 0.000 0.444 238 A N -0.448 122.380 122.820 0.013 0.000 1.972 238 A HA -0.148 4.192 4.320 0.033 0.000 0.219 238 A C 2.087 179.653 177.584 -0.031 0.000 1.169 238 A CA 1.984 54.013 52.037 -0.013 0.000 0.635 238 A CB -0.454 18.538 19.000 -0.014 0.000 0.810 238 A HN 0.584 nan 8.150 nan 0.000 0.446 239 K N -0.995 119.378 120.400 -0.045 0.000 2.103 239 K HA -0.197 4.143 4.320 0.033 0.000 0.207 239 K C 1.309 177.771 176.600 -0.231 0.000 1.048 239 K CA 1.649 57.849 56.287 -0.144 0.000 0.930 239 K CB -0.219 32.170 32.500 -0.184 0.000 0.716 239 K HN 0.673 nan 8.250 nan 0.000 0.444 240 H N -0.692 118.359 119.070 -0.031 0.000 2.551 240 H HA 0.040 4.616 4.556 0.033 0.000 0.271 240 H C 0.057 175.303 175.328 -0.137 0.000 0.984 240 H CA 0.418 56.430 56.048 -0.060 0.000 1.164 240 H CB 0.134 29.856 29.762 -0.066 0.000 1.437 240 H HN 0.331 nan 8.280 nan 0.000 0.550 241 N N 1.490 120.171 118.700 -0.031 0.000 2.727 241 N HA -0.175 4.585 4.740 0.033 0.000 0.249 241 N C -0.944 174.492 175.510 -0.123 0.000 1.048 241 N CA 0.447 53.460 53.050 -0.061 0.000 0.714 241 N CB -0.287 38.172 38.487 -0.047 0.000 0.959 241 N HN 0.103 nan 8.380 nan 0.000 0.544 242 K N -0.470 119.832 120.400 -0.163 0.000 2.395 242 K HA 0.524 4.864 4.320 0.033 0.000 0.245 242 K C 0.335 176.853 176.600 -0.137 0.000 1.017 242 K CA -0.271 55.861 56.287 -0.259 0.000 0.852 242 K CB 0.955 33.096 32.500 -0.598 0.000 1.311 242 K HN 0.280 nan 8.250 nan 0.000 0.452 243 T N -2.358 112.132 114.554 -0.108 0.000 2.874 243 T HA 0.147 4.516 4.350 0.033 0.000 0.281 243 T C 1.224 175.907 174.700 -0.029 0.000 0.994 243 T CA -0.201 61.869 62.100 -0.049 0.000 1.015 243 T CB 0.602 69.456 68.868 -0.025 0.000 1.028 243 T HN 0.421 nan 8.240 nan 0.000 0.523 244 T N 1.417 115.965 114.554 -0.010 0.000 2.720 244 T HA -0.103 4.266 4.350 0.033 0.000 0.268 244 T C 2.384 177.093 174.700 0.016 0.000 1.037 244 T CA 1.613 63.715 62.100 0.003 0.000 1.144 244 T CB -0.918 67.947 68.868 -0.004 0.000 0.864 244 T HN 0.812 nan 8.240 nan 0.000 0.444 245 A N 1.313 124.144 122.820 0.018 0.000 1.908 245 A HA -0.208 4.132 4.320 0.033 0.000 0.218 245 A C 2.283 179.901 177.584 0.057 0.000 1.181 245 A CA 1.746 53.806 52.037 0.038 0.000 0.627 245 A CB -0.685 18.340 19.000 0.042 0.000 0.818 245 A HN 0.578 nan 8.150 nan 0.000 0.445 246 Q N -0.671 119.155 119.800 0.043 0.000 2.084 246 Q HA -0.097 4.263 4.340 0.033 0.000 0.202 246 Q C 2.111 178.222 176.000 0.186 0.000 0.978 246 Q CA 1.534 57.385 55.803 0.079 0.000 0.844 246 Q CB -0.334 28.396 28.738 -0.013 0.000 0.898 246 Q HN 0.485 nan 8.270 nan 0.000 0.426 247 V N 1.030 121.032 119.914 0.147 0.000 2.343 247 V HA -0.248 3.892 4.120 0.033 0.000 0.247 247 V C 2.079 178.254 176.094 0.135 0.000 1.051 247 V CA 1.517 63.931 62.300 0.189 0.000 1.036 247 V CB -0.396 31.488 31.823 0.102 0.000 0.654 247 V HN 0.358 nan 8.190 nan 0.000 0.451 248 L N -0.963 120.319 121.223 0.098 0.000 2.275 248 L HA -0.100 4.260 4.340 0.033 0.000 0.215 248 L C 2.163 179.125 176.870 0.152 0.000 1.119 248 L CA 1.308 56.220 54.840 0.120 0.000 0.790 248 L CB -0.325 41.779 42.059 0.076 0.000 0.919 248 L HN 0.297 nan 8.230 nan 0.000 0.443 249 I N -1.081 119.550 120.570 0.101 0.000 2.400 249 I HA -0.152 4.038 4.170 0.033 0.000 0.248 249 I C 2.649 178.750 176.117 -0.027 0.000 1.109 249 I CA 0.358 61.684 61.300 0.043 0.000 1.425 249 I CB -0.083 37.930 38.000 0.023 0.000 1.094 249 I HN 0.109 nan 8.210 nan 0.000 0.425 250 R N 1.161 121.647 120.500 -0.024 0.000 2.096 250 R HA -0.211 4.149 4.340 0.033 0.000 0.235 250 R C 2.136 178.383 176.300 -0.088 0.000 1.127 250 R CA 1.552 57.550 56.100 -0.169 0.000 0.968 250 R CB -0.876 29.228 30.300 -0.327 0.000 0.861 250 R HN 0.275 nan 8.270 nan 0.000 0.440 251 F N 2.445 122.320 119.950 -0.125 0.000 2.043 251 F HA -0.088 4.459 4.527 0.033 0.000 0.297 251 F C -0.985 174.755 175.800 -0.100 0.000 1.121 251 F CA 1.313 59.251 58.000 -0.103 0.000 1.199 251 F CB -1.180 37.789 39.000 -0.051 0.000 0.968 251 F HN 0.098 nan 8.300 nan 0.000 0.478 252 P HA -0.181 nan 4.420 nan 0.000 0.220 252 P C 1.908 179.055 177.300 -0.254 0.000 1.148 252 P CA 1.870 64.747 63.100 -0.372 0.000 0.803 252 P CB -0.399 31.181 31.700 -0.201 0.000 0.782 253 M N -0.518 118.958 119.600 -0.206 0.000 2.213 253 M HA -0.149 4.351 4.480 0.033 0.000 0.263 253 M C 2.151 178.335 176.300 -0.193 0.000 1.062 253 M CA 1.755 56.934 55.300 -0.200 0.000 1.105 253 M CB -0.799 31.641 32.600 -0.266 0.000 1.385 253 M HN -0.026 nan 8.290 nan 0.000 0.417 254 Q N -0.165 119.511 119.800 -0.207 0.000 2.444 254 Q HA 0.000 4.360 4.340 0.033 0.000 0.206 254 Q C 0.976 176.874 176.000 -0.170 0.000 0.948 254 Q CA 0.427 56.126 55.803 -0.174 0.000 0.946 254 Q CB 0.176 28.824 28.738 -0.150 0.000 1.027 254 Q HN 0.511 nan 8.270 nan 0.000 0.513 255 R N 0.256 120.625 120.500 -0.218 0.000 2.468 255 R HA 0.097 4.456 4.340 0.033 0.000 0.280 255 R C -0.023 176.184 176.300 -0.156 0.000 0.963 255 R CA -0.148 55.829 56.100 -0.206 0.000 1.083 255 R CB 0.134 30.252 30.300 -0.302 0.000 1.200 255 R HN 0.102 nan 8.270 nan 0.000 0.541 256 N N 0.916 119.535 118.700 -0.134 0.000 2.747 256 N HA -0.156 4.603 4.740 0.033 0.000 0.249 256 N C -1.091 174.361 175.510 -0.097 0.000 1.107 256 N CA 0.592 53.581 53.050 -0.101 0.000 0.707 256 N CB -1.050 37.387 38.487 -0.084 0.000 1.054 256 N HN 0.237 nan 8.380 nan 0.000 0.555 257 L N -0.630 120.523 121.223 -0.115 0.000 2.352 257 L HA 0.607 4.967 4.340 0.033 0.000 0.269 257 L C 0.806 177.638 176.870 -0.064 0.000 1.034 257 L CA -1.306 53.478 54.840 -0.093 0.000 0.806 257 L CB 1.339 43.325 42.059 -0.120 0.000 1.244 257 L HN -0.204 nan 8.230 nan 0.000 0.447 258 V N 1.870 121.770 119.914 -0.024 0.000 2.732 258 V HA 0.383 4.523 4.120 0.033 0.000 0.297 258 V C -0.001 176.116 176.094 0.038 0.000 1.060 258 V CA -0.383 61.932 62.300 0.026 0.000 1.038 258 V CB 1.950 33.817 31.823 0.074 0.000 1.003 258 V HN 0.480 nan 8.190 nan 0.000 0.481 259 V N 5.952 125.894 119.914 0.047 0.000 2.841 259 V HA 0.643 4.783 4.120 0.033 0.000 0.310 259 V C -0.665 175.466 176.094 0.063 0.000 1.090 259 V CA -0.594 61.736 62.300 0.051 0.000 0.930 259 V CB 2.115 33.947 31.823 0.014 0.000 1.014 259 V HN 0.808 nan 8.190 nan 0.000 0.425 260 I N 4.027 124.655 120.570 0.096 0.000 2.925 260 I HA 0.548 4.738 4.170 0.033 0.000 0.296 260 I C -2.655 173.544 176.117 0.136 0.000 1.413 260 I CA -1.709 59.639 61.300 0.080 0.000 0.932 260 I CB 1.402 39.438 38.000 0.061 0.000 1.873 260 I HN 0.377 nan 8.210 nan 0.000 0.619 261 P HA 0.053 nan 4.420 nan 0.000 0.271 261 P C -0.751 176.628 177.300 0.132 0.000 1.216 261 P CA -0.005 63.186 63.100 0.151 0.000 0.776 261 P CB 1.377 33.170 31.700 0.154 0.000 0.881 262 K N 1.892 122.351 120.400 0.098 0.000 2.159 262 K HA 0.483 4.823 4.320 0.033 0.000 0.266 262 K C -0.940 175.669 176.600 0.015 0.000 0.975 262 K CA -0.404 55.910 56.287 0.046 0.000 0.865 262 K CB 1.059 33.575 32.500 0.027 0.000 1.087 262 K HN 0.499 nan 8.250 nan 0.000 0.446 263 S N 2.025 117.715 115.700 -0.016 0.000 2.550 263 S HA 0.364 4.854 4.470 0.033 0.000 0.270 263 S C -0.250 174.316 174.600 -0.057 0.000 1.145 263 S CA -0.506 57.676 58.200 -0.029 0.000 0.852 263 S CB 1.242 64.442 63.200 -0.001 0.000 1.119 263 S HN 0.419 nan 8.310 nan 0.000 0.465 264 V N 0.508 120.389 119.914 -0.056 0.000 3.380 264 V HA 0.451 4.591 4.120 0.033 0.000 0.307 264 V C 0.275 176.343 176.094 -0.044 0.000 1.434 264 V CA -0.011 62.255 62.300 -0.057 0.000 1.075 264 V CB 0.063 31.852 31.823 -0.058 0.000 0.954 264 V HN 0.694 nan 8.190 nan 0.000 0.444 265 T N 3.760 118.294 114.554 -0.033 0.000 2.727 265 T HA 0.355 4.725 4.350 0.033 0.000 0.298 265 T C -1.681 173.013 174.700 -0.011 0.000 0.942 265 T CA -0.679 61.408 62.100 -0.020 0.000 0.997 265 T CB 1.525 70.385 68.868 -0.014 0.000 0.917 265 T HN 0.214 nan 8.240 nan 0.000 0.487 266 P HA -0.205 nan 4.420 nan 0.000 0.216 266 P C 1.607 178.919 177.300 0.020 0.000 1.153 266 P CA 0.881 63.980 63.100 -0.003 0.000 0.858 266 P CB 0.224 31.921 31.700 -0.005 0.000 0.789 267 E N 0.445 120.657 120.200 0.020 0.000 2.058 267 E HA -0.255 4.115 4.350 0.033 0.000 0.194 267 E C 1.961 178.590 176.600 0.049 0.000 0.997 267 E CA 1.357 57.776 56.400 0.031 0.000 0.801 267 E CB -0.330 29.382 29.700 0.020 0.000 0.746 267 E HN 0.180 nan 8.360 nan 0.000 0.450 268 R N 0.030 120.556 120.500 0.043 0.000 2.090 268 R HA 0.040 4.400 4.340 0.033 0.000 0.228 268 R C 2.653 179.016 176.300 0.105 0.000 1.110 268 R CA 1.209 57.346 56.100 0.061 0.000 0.973 268 R CB -0.262 30.062 30.300 0.039 0.000 0.869 268 R HN 0.276 nan 8.270 nan 0.000 0.440 269 I N 0.823 121.444 120.570 0.084 0.000 2.163 269 I HA -0.315 3.875 4.170 0.033 0.000 0.243 269 I C 2.596 178.885 176.117 0.287 0.000 1.085 269 I CA 1.481 62.857 61.300 0.126 0.000 1.347 269 I CB -0.389 37.596 38.000 -0.026 0.000 1.044 269 I HN 0.206 nan 8.210 nan 0.000 0.408 270 A N 0.200 123.135 122.820 0.192 0.000 1.877 270 A HA -0.272 4.068 4.320 0.033 0.000 0.216 270 A C 2.315 180.030 177.584 0.219 0.000 1.186 270 A CA 1.922 54.084 52.037 0.210 0.000 0.620 270 A CB -0.714 18.361 19.000 0.125 0.000 0.822 270 A HN 0.518 nan 8.150 nan 0.000 0.443 271 E N 0.049 120.344 120.200 0.158 0.000 2.070 271 E HA -0.270 4.100 4.350 0.033 0.000 0.197 271 E C 1.479 178.171 176.600 0.153 0.000 1.004 271 E CA 1.644 58.118 56.400 0.124 0.000 0.805 271 E CB -0.209 29.540 29.700 0.081 0.000 0.744 271 E HN 0.537 nan 8.360 nan 0.000 0.451 272 N N -0.436 118.385 118.700 0.202 0.000 2.453 272 N HA -0.115 4.645 4.740 0.033 0.000 0.183 272 N C 1.114 176.742 175.510 0.196 0.000 1.041 272 N CA 0.609 53.779 53.050 0.200 0.000 0.900 272 N CB -0.232 38.412 38.487 0.262 0.000 0.961 272 N HN 0.230 nan 8.380 nan 0.000 0.443 273 F N 0.981 120.973 119.950 0.070 0.000 2.664 273 F HA 0.201 4.747 4.527 0.033 0.000 0.296 273 F C 0.721 176.574 175.800 0.088 0.000 1.125 273 F CA 0.212 58.184 58.000 -0.046 0.000 1.444 273 F CB 0.328 39.219 39.000 -0.183 0.000 1.114 273 F HN -0.238 nan 8.300 nan 0.000 0.576 274 K N 1.109 121.607 120.400 0.164 0.000 2.737 274 K HA 0.161 4.500 4.320 0.033 0.000 0.251 274 K C 0.367 177.024 176.600 0.094 0.000 1.280 274 K CA 0.012 56.382 56.287 0.138 0.000 1.219 274 K CB 0.003 32.582 32.500 0.132 0.000 1.587 274 K HN 0.189 nan 8.250 nan 0.000 0.279 275 V N -2.375 117.529 119.914 -0.018 0.000 3.166 275 V HA 0.239 4.379 4.120 0.033 0.000 0.332 275 V C 0.283 176.200 176.094 -0.295 0.000 1.434 275 V CA -0.264 62.004 62.300 -0.052 0.000 1.121 275 V CB -0.530 31.166 31.823 -0.213 0.000 1.062 275 V HN 0.276 nan 8.190 nan 0.000 0.489 276 F N 2.187 122.098 119.950 -0.065 0.000 2.639 276 F HA 0.371 4.918 4.527 0.033 0.000 0.302 276 F C 1.367 177.154 175.800 -0.021 0.000 1.097 276 F CA 0.050 57.987 58.000 -0.104 0.000 1.294 276 F CB 0.604 39.510 39.000 -0.157 0.000 1.027 276 F HN 0.384 nan 8.300 nan 0.000 0.550 277 D N -0.301 120.227 120.400 0.213 0.000 2.479 277 D HA 0.099 4.759 4.640 0.033 0.000 0.218 277 D C -0.031 176.424 176.300 0.258 0.000 1.177 277 D CA -0.044 54.072 54.000 0.193 0.000 0.830 277 D CB -0.466 40.435 40.800 0.168 0.000 1.014 277 D HN 0.167 nan 8.370 nan 0.000 0.503 278 F N -0.871 119.063 119.950 -0.026 0.000 2.685 278 F HA 0.748 5.295 4.527 0.033 0.000 0.315 278 F C -1.507 174.243 175.800 -0.083 0.000 1.126 278 F CA -1.521 56.458 58.000 -0.036 0.000 0.950 278 F CB 1.406 40.381 39.000 -0.042 0.000 1.360 278 F HN -0.178 nan 8.300 nan 0.000 0.469 279 E N 2.127 122.173 120.200 -0.257 0.000 2.256 279 E HA 0.546 4.915 4.350 0.033 0.000 0.268 279 E C -1.733 174.685 176.600 -0.304 0.000 0.877 279 E CA -0.838 55.338 56.400 -0.373 0.000 0.757 279 E CB 1.899 31.511 29.700 -0.147 0.000 1.183 279 E HN 0.842 nan 8.360 nan 0.000 0.418 280 L N 3.293 124.290 121.223 -0.376 0.000 2.380 280 L HA 0.208 4.568 4.340 0.033 0.000 0.273 280 L C 0.708 177.564 176.870 -0.022 0.000 1.138 280 L CA -0.303 54.428 54.840 -0.181 0.000 0.832 280 L CB 0.982 42.965 42.059 -0.126 0.000 1.124 280 L HN 0.613 nan 8.230 nan 0.000 0.454 281 S N 0.844 116.599 115.700 0.092 0.000 2.608 281 S HA 0.022 4.512 4.470 0.033 0.000 0.261 281 S C 1.260 175.882 174.600 0.037 0.000 1.314 281 S CA -0.072 58.173 58.200 0.074 0.000 0.992 281 S CB 1.442 64.703 63.200 0.101 0.000 0.935 281 S HN 0.684 nan 8.310 nan 0.000 0.564 282 S N 0.290 116.003 115.700 0.022 0.000 2.370 282 S HA -0.231 4.259 4.470 0.033 0.000 0.226 282 S C 1.966 176.573 174.600 0.011 0.000 1.033 282 S CA 1.878 60.085 58.200 0.011 0.000 1.011 282 S CB -0.797 62.406 63.200 0.004 0.000 0.852 282 S HN 0.813 nan 8.310 nan 0.000 0.457 283 Q N 1.334 121.144 119.800 0.017 0.000 2.079 283 Q HA -0.093 4.267 4.340 0.033 0.000 0.200 283 Q C 1.556 177.557 176.000 0.000 0.000 0.974 283 Q CA 2.204 58.012 55.803 0.008 0.000 0.840 283 Q CB -0.694 28.052 28.738 0.014 0.000 0.898 283 Q HN 0.524 nan 8.270 nan 0.000 0.430 284 D N -0.593 119.825 120.400 0.029 0.000 2.104 284 D HA -0.184 4.476 4.640 0.033 0.000 0.194 284 D C 1.740 178.019 176.300 -0.034 0.000 0.994 284 D CA 1.357 55.369 54.000 0.020 0.000 0.830 284 D CB -0.103 40.753 40.800 0.092 0.000 0.959 284 D HN 0.321 nan 8.370 nan 0.000 0.452 285 M N 0.402 120.012 119.600 0.016 0.000 2.117 285 M HA -0.091 4.408 4.480 0.033 0.000 0.262 285 M C 2.284 178.599 176.300 0.026 0.000 1.065 285 M CA 1.131 56.477 55.300 0.078 0.000 1.114 285 M CB -1.324 31.330 32.600 0.090 0.000 1.361 285 M HN -0.045 nan 8.290 nan 0.000 0.408 286 T N 0.681 115.225 114.554 -0.016 0.000 2.746 286 T HA -0.122 4.248 4.350 0.033 0.000 0.267 286 T C 1.836 176.456 174.700 -0.134 0.000 1.039 286 T CA 1.996 64.069 62.100 -0.045 0.000 1.142 286 T CB -0.281 68.568 68.868 -0.031 0.000 0.866 286 T HN 0.410 nan 8.240 nan 0.000 0.444 287 T N 2.299 116.743 114.554 -0.183 0.000 2.684 287 T HA 0.004 4.374 4.350 0.033 0.000 0.267 287 T C 1.967 176.199 174.700 -0.780 0.000 1.036 287 T CA 0.987 62.874 62.100 -0.354 0.000 1.148 287 T CB -0.449 68.293 68.868 -0.211 0.000 0.863 287 T HN 0.245 nan 8.240 nan 0.000 0.436 288 L N 0.227 121.083 121.223 -0.612 0.000 2.056 288 L HA 0.003 4.362 4.340 0.033 0.000 0.207 288 L C 2.430 178.989 176.870 -0.518 0.000 1.078 288 L CA 0.969 55.330 54.840 -0.797 0.000 0.749 288 L CB -0.505 40.907 42.059 -1.078 0.000 0.901 288 L HN 0.233 nan 8.230 nan 0.000 0.433 289 L N -0.432 120.684 121.223 -0.179 0.000 2.191 289 L HA -0.173 4.187 4.340 0.033 0.000 0.212 289 L C 2.725 179.576 176.870 -0.032 0.000 1.103 289 L CA 1.301 56.172 54.840 0.052 0.000 0.769 289 L CB -0.493 41.626 42.059 0.101 0.000 0.908 289 L HN 0.382 nan 8.230 nan 0.000 0.438 290 S N -1.352 114.239 115.700 -0.182 0.000 2.507 290 S HA -0.150 4.340 4.470 0.033 0.000 0.235 290 S C 1.474 176.131 174.600 0.095 0.000 0.988 290 S CA 0.523 58.677 58.200 -0.077 0.000 0.944 290 S CB -0.436 62.702 63.200 -0.104 0.000 0.762 290 S HN 0.382 nan 8.310 nan 0.000 0.526 291 Y N 1.982 122.335 120.300 0.088 0.000 2.471 291 Y HA 0.407 4.977 4.550 0.033 0.000 0.286 291 Y C 0.890 176.925 175.900 0.225 0.000 1.188 291 Y CA -1.847 56.344 58.100 0.152 0.000 1.286 291 Y CB -1.485 37.094 38.460 0.198 0.000 1.072 291 Y HN 0.328 nan 8.280 nan 0.000 0.517 292 N N 2.258 121.140 118.700 0.303 0.000 2.412 292 N HA -0.047 4.713 4.740 0.033 0.000 0.254 292 N C 0.855 176.499 175.510 0.222 0.000 1.232 292 N CA 0.342 53.553 53.050 0.269 0.000 0.880 292 N CB 0.447 39.035 38.487 0.168 0.000 1.076 292 N HN 0.402 nan 8.380 nan 0.000 0.458 293 R N 1.163 121.808 120.500 0.241 0.000 2.538 293 R HA 0.262 4.622 4.340 0.033 0.000 0.372 293 R C -0.397 176.024 176.300 0.203 0.000 0.950 293 R CA -0.557 55.644 56.100 0.169 0.000 1.168 293 R CB -0.369 29.980 30.300 0.082 0.000 1.542 293 R HN 0.413 nan 8.270 nan 0.000 0.536 294 N N 0.715 119.544 118.700 0.214 0.000 2.754 294 N HA -0.201 4.559 4.740 0.033 0.000 0.248 294 N C -1.343 174.303 175.510 0.226 0.000 1.093 294 N CA 1.332 54.481 53.050 0.164 0.000 0.699 294 N CB -1.318 37.237 38.487 0.113 0.000 1.016 294 N HN 0.540 nan 8.380 nan 0.000 0.552 295 W N 1.736 123.127 121.300 0.150 0.000 2.335 295 W HA 0.377 5.058 4.660 0.036 0.000 0.307 295 W C 0.078 176.751 176.519 0.256 0.000 1.117 295 W CA -0.609 56.849 57.345 0.188 0.000 1.228 295 W CB 0.626 30.206 29.460 0.199 0.000 1.240 295 W HN -0.045 nan 8.180 nan 0.000 0.468 296 R N 5.168 125.370 120.500 -0.497 0.000 2.393 296 R HA 0.294 4.653 4.340 0.033 0.000 0.310 296 R C 0.620 176.477 176.300 -0.738 0.000 0.968 296 R CA -0.723 55.101 56.100 -0.459 0.000 0.867 296 R CB 1.933 32.064 30.300 -0.282 0.000 1.124 296 R HN 0.483 nan 8.270 nan 0.000 0.450 297 V N 1.157 120.805 119.914 -0.443 0.000 2.343 297 V HA -0.185 3.955 4.120 0.033 0.000 0.247 297 V C 0.699 177.049 176.094 0.427 0.000 1.051 297 V CA 1.392 63.701 62.300 0.015 0.000 1.036 297 V CB 0.071 32.069 31.823 0.290 0.000 0.654 297 V HN 0.778 nan 8.190 nan 0.000 0.451 298 C N 1.350 120.881 119.300 0.384 0.000 2.301 298 C HA 0.816 5.296 4.460 0.033 0.000 0.313 298 C C 0.310 175.562 174.990 0.438 0.000 1.121 298 C CA -0.687 58.639 59.018 0.513 0.000 1.507 298 C CB -0.594 27.603 27.740 0.762 0.000 1.975 298 C HN 0.515 nan 8.230 nan 0.000 0.425 299 A N 4.097 127.024 122.820 0.180 0.000 2.604 299 A HA 0.601 4.941 4.320 0.033 0.000 0.285 299 A C -1.250 176.328 177.584 -0.010 0.000 1.095 299 A CA -0.317 51.874 52.037 0.256 0.000 0.842 299 A CB 0.268 19.410 19.000 0.237 0.000 1.385 299 A HN 0.548 nan 8.150 nan 0.000 0.404 300 L N 2.812 123.992 121.223 -0.073 0.000 2.290 300 L HA 0.265 4.625 4.340 0.033 0.000 0.284 300 L C 1.512 178.300 176.870 -0.136 0.000 1.078 300 L CA -0.506 54.203 54.840 -0.219 0.000 0.815 300 L CB 1.004 42.910 42.059 -0.255 0.000 1.162 300 L HN 0.834 nan 8.230 nan 0.000 0.435 301 L N 3.519 124.642 121.223 -0.168 0.000 2.129 301 L HA -0.179 4.181 4.340 0.033 0.000 0.212 301 L C 2.310 179.080 176.870 -0.166 0.000 1.087 301 L CA 2.053 56.804 54.840 -0.148 0.000 0.757 301 L CB -0.548 41.441 42.059 -0.116 0.000 0.896 301 L HN 0.879 nan 8.230 nan 0.000 0.434 302 S N -2.847 112.758 115.700 -0.158 0.000 2.507 302 S HA -0.122 4.367 4.470 0.033 0.000 0.235 302 S C 1.560 176.072 174.600 -0.146 0.000 0.988 302 S CA 0.805 58.919 58.200 -0.143 0.000 0.944 302 S CB -1.180 61.936 63.200 -0.140 0.000 0.762 302 S HN 0.538 nan 8.310 nan 0.000 0.526 303 C N 2.086 121.295 119.300 -0.152 0.000 3.104 303 C HA 0.326 4.806 4.460 0.033 0.000 0.284 303 C C 2.510 177.348 174.990 -0.253 0.000 1.326 303 C CA 0.084 59.044 59.018 -0.097 0.000 1.725 303 C CB -1.064 26.688 27.740 0.020 0.000 2.156 303 C HN 0.824 nan 8.230 nan 0.000 0.638 304 T N -2.120 112.137 114.554 -0.495 0.000 3.051 304 T HA -0.064 4.306 4.350 0.033 0.000 0.269 304 T C 1.326 175.851 174.700 -0.292 0.000 1.127 304 T CA 1.409 62.985 62.100 -0.874 0.000 1.107 304 T CB -0.230 68.285 68.868 -0.587 0.000 0.898 304 T HN 0.375 nan 8.240 nan 0.000 0.517 305 S N 0.102 115.733 115.700 -0.115 0.000 2.540 305 S HA 0.148 4.638 4.470 0.033 0.000 0.218 305 S C 0.416 175.044 174.600 0.046 0.000 0.977 305 S CA -0.634 57.563 58.200 -0.005 0.000 0.918 305 S CB -0.294 62.880 63.200 -0.042 0.000 0.806 305 S HN 0.652 nan 8.310 nan 0.000 0.496 306 H N 3.427 122.484 119.070 -0.022 0.000 2.897 306 H HA 0.051 4.625 4.556 0.029 0.000 0.347 306 H C 1.368 176.726 175.328 0.051 0.000 1.068 306 H CA 0.747 56.804 56.048 0.015 0.000 1.426 306 H CB 0.769 30.555 29.762 0.039 0.000 1.410 306 H HN 0.271 nan 8.280 nan 0.000 0.597 307 K N 3.028 123.435 120.400 0.011 0.000 2.209 307 K HA -0.117 4.223 4.320 0.033 0.000 0.204 307 K C 0.054 176.774 176.600 0.199 0.000 1.048 307 K CA 1.753 58.092 56.287 0.085 0.000 0.940 307 K CB 0.310 32.802 32.500 -0.013 0.000 0.729 307 K HN 0.439 nan 8.250 nan 0.000 0.451 308 D N 0.167 120.825 120.400 0.430 0.000 2.424 308 D HA -0.011 4.649 4.640 0.033 0.000 0.220 308 D C -0.613 175.646 176.300 -0.068 0.000 1.150 308 D CA -0.344 53.718 54.000 0.103 0.000 0.831 308 D CB -0.148 40.669 40.800 0.029 0.000 0.981 308 D HN 0.169 nan 8.370 nan 0.000 0.500 309 Y N 3.580 123.815 120.300 -0.109 0.000 2.805 309 Y HA -0.012 4.556 4.550 0.030 0.000 0.331 309 Y C -1.281 174.371 175.900 -0.412 0.000 1.241 309 Y CA -1.127 56.787 58.100 -0.311 0.000 1.546 309 Y CB 0.944 39.200 38.460 -0.341 0.000 1.248 309 Y HN -0.050 nan 8.280 nan 0.000 0.559 310 P HA -0.058 nan 4.420 nan 0.000 0.231 310 P C 0.094 177.002 177.300 -0.653 0.000 1.168 310 P CA 1.036 63.609 63.100 -0.878 0.000 0.779 310 P CB 0.190 31.296 31.700 -0.990 0.000 0.844 311 F N -1.426 118.070 119.950 -0.757 0.000 2.647 311 F HA 0.231 4.781 4.527 0.039 0.000 0.300 311 F C 1.998 177.804 175.800 0.009 0.000 1.106 311 F CA -0.637 57.184 58.000 -0.297 0.000 1.313 311 F CB -0.935 37.916 39.000 -0.249 0.000 1.007 311 F HN -0.037 nan 8.300 nan 0.000 0.536 312 H N -0.331 118.892 119.070 0.255 0.000 2.395 312 H HA 0.036 4.611 4.556 0.031 0.000 0.299 312 H C 0.961 176.371 175.328 0.137 0.000 1.070 312 H CA 0.683 56.867 56.048 0.226 0.000 1.356 312 H CB 0.057 29.933 29.762 0.190 0.000 1.401 312 H HN 0.106 nan 8.280 nan 0.000 0.524 313 E N 1.299 121.616 120.200 0.196 0.000 2.418 313 E HA -0.081 4.289 4.350 0.033 0.000 0.261 313 E C 1.351 178.036 176.600 0.141 0.000 1.070 313 E CA 0.109 56.573 56.400 0.107 0.000 0.931 313 E CB 0.997 30.697 29.700 -0.000 0.000 0.954 313 E HN 0.463 nan 8.360 nan 0.000 0.439 314 E N 1.593 121.874 120.200 0.136 0.000 2.085 314 E HA -0.164 4.206 4.350 0.033 0.000 0.194 314 E C 0.198 176.980 176.600 0.302 0.000 0.994 314 E CA 1.146 57.673 56.400 0.211 0.000 0.801 314 E CB 0.162 30.016 29.700 0.258 0.000 0.743 314 E HN 0.375 nan 8.360 nan 0.000 0.453 315 F N 0.000 120.001 119.950 0.085 0.000 2.286 315 F HA 0.000 4.549 4.527 0.036 0.000 0.279 315 F CA 0.000 58.039 58.000 0.065 0.000 1.383 315 F CB 0.000 38.974 39.000 -0.043 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574