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 2xtx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MALALVGEKI DRNRFTGEKI ENSTFFNCDF SGADLSGTEF IGCQFYDRES DATA SEQUENCE QKGCNFSRAM LKDAIFKSCD LSMADFRNSS ALGIEIRHCR AQGADFRGAS DATA SEQUENCE FRNMITTXTW FCSAYITNTN LSYANFSKVV LEKCELWENR WIGAQVLGAT DATA SEQUENCE FSGSDLSGGE FSTFDWRAAN FTHCDLTNSE LGDLDIRGVD LQGVKLDNYQ DATA SEQUENCE ASLLMERLGI AVIG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.318 55.300 0.031 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 A N 2.509 125.315 122.820 -0.024 0.000 2.596 2 A HA -0.144 4.175 4.320 -0.001 0.000 0.300 2 A C -0.808 176.717 177.584 -0.099 0.000 1.495 2 A CA 0.717 52.715 52.037 -0.065 0.000 0.769 2 A CB -2.200 16.773 19.000 -0.045 0.000 1.047 2 A HN 0.616 nan 8.150 nan 0.000 0.436 3 L N -1.354 119.790 121.223 -0.132 0.000 2.472 3 L HA 0.543 4.882 4.340 -0.001 0.000 0.260 3 L C 0.943 177.592 176.870 -0.369 0.000 1.209 3 L CA 1.440 56.162 54.840 -0.197 0.000 0.817 3 L CB 0.953 42.913 42.059 -0.165 0.000 1.106 3 L HN 1.044 nan 8.230 nan 0.000 0.479 4 A N 2.416 125.024 122.820 -0.353 0.000 3.307 4 A HA 0.552 4.872 4.320 -0.001 0.000 0.289 4 A C -1.197 176.186 177.584 -0.336 0.000 1.138 4 A CA -0.444 51.344 52.037 -0.414 0.000 0.860 4 A CB -0.187 18.653 19.000 -0.267 0.000 1.318 4 A HN 0.351 nan 8.150 nan 0.000 0.551 5 L N 0.695 121.669 121.223 -0.416 0.000 2.375 5 L HA 0.654 4.994 4.340 -0.001 0.000 0.271 5 L C -0.000 176.790 176.870 -0.133 0.000 1.107 5 L CA -0.149 54.584 54.840 -0.179 0.000 0.806 5 L CB 1.581 43.638 42.059 -0.003 0.000 1.146 5 L HN 0.335 nan 8.230 nan 0.000 0.447 6 V N 0.992 120.886 119.914 -0.033 0.000 2.686 6 V HA 0.573 4.692 4.120 -0.001 0.000 0.306 6 V C 0.692 176.804 176.094 0.030 0.000 1.065 6 V CA -0.359 61.960 62.300 0.032 0.000 0.894 6 V CB 1.265 33.118 31.823 0.049 0.000 1.004 6 V HN 0.876 nan 8.190 nan 0.000 0.424 7 G N 3.002 111.829 108.800 0.045 0.000 2.212 7 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.267 7 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.267 7 G C 0.098 174.991 174.900 -0.011 0.000 1.002 7 G CA 0.741 45.850 45.100 0.015 0.000 0.729 7 G HN 0.746 nan 8.290 nan 0.000 0.517 8 E N -0.144 120.046 120.200 -0.017 0.000 2.343 8 E HA 0.358 4.708 4.350 -0.001 0.000 0.269 8 E C 0.355 176.894 176.600 -0.101 0.000 1.047 8 E CA -0.539 55.833 56.400 -0.046 0.000 0.874 8 E CB 1.051 30.734 29.700 -0.029 0.000 1.033 8 E HN 0.313 nan 8.360 nan 0.000 0.409 9 K N 3.141 123.482 120.400 -0.099 0.000 2.227 9 K HA 0.180 4.499 4.320 -0.001 0.000 0.280 9 K C -0.616 175.890 176.600 -0.157 0.000 1.041 9 K CA -0.595 55.613 56.287 -0.131 0.000 0.905 9 K CB 0.509 32.957 32.500 -0.086 0.000 1.068 9 K HN 0.323 nan 8.250 nan 0.000 0.470 10 I N 4.198 124.622 120.570 -0.243 0.000 2.352 10 I HA 0.087 4.256 4.170 -0.001 0.000 0.290 10 I C 0.079 176.124 176.117 -0.120 0.000 1.036 10 I CA -0.541 60.620 61.300 -0.231 0.000 1.336 10 I CB 0.742 38.475 38.000 -0.445 0.000 1.407 10 I HN 0.651 nan 8.210 nan 0.000 0.497 11 D N 5.502 125.834 120.400 -0.113 0.000 2.443 11 D HA -0.007 4.633 4.640 -0.001 0.000 0.239 11 D C 1.367 177.646 176.300 -0.035 0.000 1.136 11 D CA -0.002 53.952 54.000 -0.076 0.000 0.879 11 D CB 1.049 41.792 40.800 -0.095 0.000 1.195 11 D HN 0.434 nan 8.370 nan 0.000 0.443 12 R N 2.517 123.016 120.500 -0.001 0.000 2.113 12 R HA -0.236 4.103 4.340 -0.001 0.000 0.244 12 R C 0.523 176.854 176.300 0.052 0.000 1.142 12 R CA 1.866 57.991 56.100 0.042 0.000 0.953 12 R CB -0.027 30.294 30.300 0.035 0.000 0.860 12 R HN 0.414 nan 8.270 nan 0.000 0.438 13 N N -0.471 118.235 118.700 0.011 0.000 2.235 13 N HA 0.072 4.811 4.740 -0.001 0.000 0.209 13 N C 0.992 176.480 175.510 -0.036 0.000 1.122 13 N CA -0.250 52.808 53.050 0.013 0.000 0.845 13 N CB 0.412 38.903 38.487 0.008 0.000 1.004 13 N HN 0.190 nan 8.380 nan 0.000 0.499 14 R N 0.237 120.663 120.500 -0.122 0.000 2.096 14 R HA -0.094 4.246 4.340 -0.001 0.000 0.240 14 R C 0.287 176.377 176.300 -0.351 0.000 1.139 14 R CA 1.784 57.673 56.100 -0.352 0.000 0.952 14 R CB -0.052 29.853 30.300 -0.659 0.000 0.854 14 R HN 0.164 nan 8.270 nan 0.000 0.436 15 F N -0.325 119.696 119.950 0.119 0.000 2.682 15 F HA 0.255 4.782 4.527 -0.001 0.000 0.308 15 F C 0.137 175.957 175.800 0.035 0.000 1.093 15 F CA -0.266 57.795 58.000 0.101 0.000 1.244 15 F CB 0.223 39.342 39.000 0.199 0.000 1.052 15 F HN -0.227 nan 8.300 nan 0.000 0.573 16 T N 0.969 115.629 114.554 0.177 0.000 2.800 16 T HA 0.274 4.624 4.350 -0.001 0.000 0.283 16 T C 1.360 176.098 174.700 0.062 0.000 0.999 16 T CA 1.203 63.368 62.100 0.108 0.000 1.176 16 T CB -0.052 68.864 68.868 0.079 0.000 0.973 16 T HN 0.671 nan 8.240 nan 0.000 0.519 17 G N 2.990 111.804 108.800 0.024 0.000 2.155 17 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.257 17 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.257 17 G C -0.067 174.817 174.900 -0.026 0.000 0.983 17 G CA 0.267 45.363 45.100 -0.006 0.000 0.676 17 G HN 0.734 nan 8.290 nan 0.000 0.528 18 E N -0.462 119.719 120.200 -0.033 0.000 2.232 18 E HA 0.539 4.889 4.350 -0.001 0.000 0.265 18 E C -0.041 176.474 176.600 -0.142 0.000 1.001 18 E CA -0.872 55.508 56.400 -0.034 0.000 0.870 18 E CB 1.331 31.072 29.700 0.069 0.000 1.175 18 E HN 0.174 nan 8.360 nan 0.000 0.407 19 K N 2.145 122.485 120.400 -0.100 0.000 2.263 19 K HA 0.348 4.668 4.320 -0.001 0.000 0.272 19 K C -1.341 175.200 176.600 -0.100 0.000 1.033 19 K CA -0.413 55.792 56.287 -0.135 0.000 0.884 19 K CB 0.386 32.843 32.500 -0.072 0.000 1.107 19 K HN 0.321 nan 8.250 nan 0.000 0.460 20 I N 3.777 124.245 120.570 -0.170 0.000 2.406 20 I HA 0.264 4.433 4.170 -0.001 0.000 0.290 20 I C -0.570 175.599 176.117 0.087 0.000 0.999 20 I CA -0.311 60.979 61.300 -0.017 0.000 1.124 20 I CB 1.944 39.944 38.000 0.000 0.000 1.289 20 I HN 0.582 nan 8.210 nan 0.000 0.441 21 E N 4.195 124.450 120.200 0.092 0.000 2.288 21 E HA 0.427 4.777 4.350 -0.001 0.000 0.268 21 E C -0.743 175.895 176.600 0.063 0.000 0.885 21 E CA -1.047 55.403 56.400 0.083 0.000 0.767 21 E CB 1.335 31.063 29.700 0.047 0.000 1.220 21 E HN 0.520 nan 8.360 nan 0.000 0.427 22 N N 0.598 119.332 118.700 0.056 0.000 2.702 22 N HA -0.178 4.562 4.740 -0.001 0.000 0.255 22 N C -1.094 174.390 175.510 -0.045 0.000 0.983 22 N CA 0.610 53.669 53.050 0.015 0.000 0.768 22 N CB -0.704 37.788 38.487 0.007 0.000 0.918 22 N HN 0.236 nan 8.380 nan 0.000 0.540 23 S N -0.694 114.965 115.700 -0.068 0.000 2.648 23 S HA 0.729 5.198 4.470 -0.001 0.000 0.305 23 S C 0.374 174.706 174.600 -0.447 0.000 1.094 23 S CA -0.892 57.151 58.200 -0.261 0.000 0.983 23 S CB 2.003 65.049 63.200 -0.256 0.000 1.101 23 S HN 0.300 nan 8.310 nan 0.000 0.514 24 T N -0.591 113.512 114.554 -0.752 0.000 2.856 24 T HA 0.763 5.113 4.350 -0.001 0.000 0.283 24 T C -1.117 172.831 174.700 -1.254 0.000 1.008 24 T CA -0.582 60.967 62.100 -0.919 0.000 0.997 24 T CB 0.325 68.549 68.868 -1.073 0.000 0.992 24 T HN 0.361 nan 8.240 nan 0.000 0.454 25 F N 2.320 121.873 119.950 -0.661 0.000 2.810 25 F HA 0.479 5.006 4.527 -0.001 0.000 0.373 25 F C -1.075 174.717 175.800 -0.013 0.000 1.174 25 F CA -1.247 56.586 58.000 -0.278 0.000 1.141 25 F CB 0.992 39.977 39.000 -0.025 0.000 1.420 25 F HN 0.470 nan 8.300 nan 0.000 0.518 26 F N 1.853 121.860 119.950 0.095 0.000 2.410 26 F HA 0.316 4.842 4.527 -0.001 0.000 0.349 26 F C 1.135 176.963 175.800 0.046 0.000 1.117 26 F CA -1.729 56.298 58.000 0.044 0.000 1.104 26 F CB 0.906 39.886 39.000 -0.033 0.000 1.122 26 F HN 0.505 nan 8.300 nan 0.000 0.483 27 N N 0.935 119.775 118.700 0.233 0.000 2.727 27 N HA -0.230 4.510 4.740 -0.001 0.000 0.249 27 N C -1.004 174.557 175.510 0.085 0.000 1.048 27 N CA 0.295 53.412 53.050 0.112 0.000 0.714 27 N CB -1.198 37.325 38.487 0.060 0.000 0.959 27 N HN 0.493 nan 8.380 nan 0.000 0.544 28 C N -0.116 119.258 119.300 0.124 0.000 2.382 28 C HA 0.504 4.963 4.460 -0.001 0.000 0.363 28 C C 0.608 175.541 174.990 -0.095 0.000 1.213 28 C CA -0.791 58.231 59.018 0.007 0.000 2.363 28 C CB 1.340 29.101 27.740 0.035 0.000 2.397 28 C HN 0.526 nan 8.230 nan 0.000 0.573 29 D N 0.031 120.293 120.400 -0.231 0.000 2.464 29 D HA 0.350 4.990 4.640 -0.001 0.000 0.243 29 D C -0.240 175.882 176.300 -0.297 0.000 1.104 29 D CA -0.446 53.433 54.000 -0.201 0.000 0.883 29 D CB 0.071 40.796 40.800 -0.125 0.000 1.050 29 D HN 0.433 nan 8.370 nan 0.000 0.524 30 F N 1.066 120.836 119.950 -0.301 0.000 2.773 30 F HA 0.152 4.678 4.527 -0.001 0.000 0.304 30 F C 1.330 177.076 175.800 -0.090 0.000 1.129 30 F CA -0.323 57.550 58.000 -0.211 0.000 1.378 30 F CB 0.058 38.808 39.000 -0.417 0.000 1.095 30 F HN 0.137 nan 8.300 nan 0.000 0.565 31 S N 0.922 116.636 115.700 0.024 0.000 2.931 31 S HA 0.135 4.604 4.470 -0.001 0.000 0.342 31 S C 1.418 176.062 174.600 0.073 0.000 1.220 31 S CA 0.894 59.118 58.200 0.039 0.000 1.045 31 S CB -0.234 62.965 63.200 -0.002 0.000 0.758 31 S HN 0.818 nan 8.310 nan 0.000 0.508 32 G N 2.167 111.027 108.800 0.099 0.000 2.205 32 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.269 32 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.269 32 G C 0.297 175.270 174.900 0.122 0.000 0.977 32 G CA 0.221 45.378 45.100 0.096 0.000 0.652 32 G HN 1.339 nan 8.290 nan 0.000 0.539 33 A N -0.107 122.818 122.820 0.175 0.000 2.483 33 A HA 0.444 4.763 4.320 -0.001 0.000 0.238 33 A C 0.473 178.187 177.584 0.216 0.000 1.070 33 A CA 0.658 52.824 52.037 0.215 0.000 0.770 33 A CB 0.344 19.555 19.000 0.353 0.000 1.008 33 A HN 0.393 nan 8.150 nan 0.000 0.497 34 D N 1.966 122.475 120.400 0.183 0.000 2.411 34 D HA 0.344 4.984 4.640 -0.001 0.000 0.225 34 D C 0.024 176.441 176.300 0.195 0.000 1.156 34 D CA 0.079 54.174 54.000 0.159 0.000 0.874 34 D CB 0.305 41.170 40.800 0.109 0.000 1.034 34 D HN 0.406 nan 8.370 nan 0.000 0.502 35 L N 2.374 123.720 121.223 0.205 0.000 3.066 35 L HA 0.182 4.521 4.340 -0.001 0.000 0.265 35 L C 0.487 177.421 176.870 0.106 0.000 1.232 35 L CA -0.332 54.628 54.840 0.201 0.000 1.031 35 L CB 0.324 42.561 42.059 0.296 0.000 1.379 35 L HN 0.132 nan 8.230 nan 0.000 0.563 36 S N 0.823 116.579 115.700 0.092 0.000 2.525 36 S HA 0.250 4.720 4.470 -0.001 0.000 0.285 36 S C 1.364 175.979 174.600 0.025 0.000 1.283 36 S CA 0.649 58.886 58.200 0.060 0.000 1.072 36 S CB 0.831 64.069 63.200 0.063 0.000 0.867 36 S HN 0.683 nan 8.310 nan 0.000 0.492 37 G N 3.226 112.028 108.800 0.003 0.000 2.189 37 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.267 37 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.267 37 G C 0.212 175.063 174.900 -0.082 0.000 0.975 37 G CA 0.402 45.487 45.100 -0.025 0.000 0.644 37 G HN 0.725 nan 8.290 nan 0.000 0.537 38 T N 0.585 115.067 114.554 -0.120 0.000 2.851 38 T HA 0.455 4.804 4.350 -0.001 0.000 0.298 38 T C 0.113 174.556 174.700 -0.428 0.000 0.977 38 T CA 0.500 62.434 62.100 -0.276 0.000 1.126 38 T CB 1.722 70.414 68.868 -0.295 0.000 0.916 38 T HN 0.443 nan 8.240 nan 0.000 0.529 39 E N 2.761 122.664 120.200 -0.496 0.000 2.185 39 E HA 0.383 4.732 4.350 -0.001 0.000 0.261 39 E C -1.359 174.924 176.600 -0.528 0.000 0.879 39 E CA -0.661 55.486 56.400 -0.423 0.000 0.756 39 E CB 0.580 30.156 29.700 -0.207 0.000 1.152 39 E HN 0.418 nan 8.360 nan 0.000 0.416 40 F N 4.935 124.732 119.950 -0.256 0.000 2.415 40 F HA 0.474 5.001 4.527 -0.001 0.000 0.348 40 F C 0.101 175.917 175.800 0.028 0.000 1.119 40 F CA -0.589 57.362 58.000 -0.083 0.000 1.069 40 F CB 0.989 39.992 39.000 0.005 0.000 1.124 40 F HN 0.324 nan 8.300 nan 0.000 0.472 41 I N 2.046 122.750 120.570 0.224 0.000 2.466 41 I HA 0.457 4.627 4.170 -0.001 0.000 0.289 41 I C 0.553 176.772 176.117 0.169 0.000 1.026 41 I CA -0.925 60.477 61.300 0.169 0.000 1.078 41 I CB 1.845 39.897 38.000 0.087 0.000 1.249 41 I HN 0.788 nan 8.210 nan 0.000 0.429 42 G N 3.956 112.857 108.800 0.169 0.000 2.249 42 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.273 42 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.273 42 G C -0.026 174.952 174.900 0.130 0.000 1.036 42 G CA -0.185 44.994 45.100 0.132 0.000 0.824 42 G HN 0.616 nan 8.290 nan 0.000 0.504 43 C N -0.352 119.063 119.300 0.192 0.000 2.366 43 C HA 0.736 5.195 4.460 -0.001 0.000 0.345 43 C C 0.365 175.380 174.990 0.042 0.000 1.209 43 C CA -0.720 58.344 59.018 0.077 0.000 2.050 43 C CB 1.559 29.354 27.740 0.092 0.000 2.359 43 C HN 0.629 nan 8.230 nan 0.000 0.527 44 Q N 0.720 120.460 119.800 -0.100 0.000 2.307 44 Q HA 0.489 4.829 4.340 -0.001 0.000 0.262 44 Q C -0.618 175.357 176.000 -0.041 0.000 0.961 44 Q CA -0.012 55.838 55.803 0.077 0.000 0.882 44 Q CB 0.840 29.709 28.738 0.220 0.000 1.264 44 Q HN 0.690 nan 8.270 nan 0.000 0.446 45 F N 0.801 120.958 119.950 0.345 0.000 2.698 45 F HA 0.265 4.792 4.527 -0.001 0.000 0.304 45 F C -0.526 175.526 175.800 0.420 0.000 1.108 45 F CA -0.455 57.762 58.000 0.362 0.000 1.263 45 F CB 0.655 39.797 39.000 0.237 0.000 1.013 45 F HN 0.463 nan 8.300 nan 0.000 0.532 46 Y N 1.028 121.576 120.300 0.414 0.000 2.373 46 Y HA 0.400 4.950 4.550 -0.001 0.000 0.336 46 Y C -0.991 174.910 175.900 0.002 0.000 0.979 46 Y CA -1.741 56.485 58.100 0.210 0.000 1.080 46 Y CB 0.952 39.493 38.460 0.135 0.000 1.190 46 Y HN -0.121 nan 8.280 nan 0.000 0.446 47 D N 5.863 125.774 120.400 -0.816 0.000 2.411 47 D HA 0.132 4.772 4.640 -0.001 0.000 0.225 47 D C 1.101 176.775 176.300 -1.044 0.000 1.156 47 D CA -0.144 53.171 54.000 -1.142 0.000 0.874 47 D CB 0.747 41.038 40.800 -0.848 0.000 1.034 47 D HN 0.847 nan 8.370 nan 0.000 0.502 48 R N 3.454 123.530 120.500 -0.706 0.000 2.237 48 R HA -0.092 4.248 4.340 -0.001 0.000 0.219 48 R C 0.639 176.776 176.300 -0.272 0.000 1.080 48 R CA 0.873 56.764 56.100 -0.347 0.000 0.995 48 R CB 0.285 30.529 30.300 -0.094 0.000 0.875 48 R HN 0.351 nan 8.270 nan 0.000 0.462 49 E N 0.727 120.726 120.200 -0.335 0.000 2.030 49 E HA -0.071 4.279 4.350 -0.001 0.000 0.189 49 E C 1.911 178.390 176.600 -0.202 0.000 0.974 49 E CA 1.627 57.895 56.400 -0.220 0.000 0.807 49 E CB -0.194 29.386 29.700 -0.199 0.000 0.771 49 E HN 0.420 nan 8.360 nan 0.000 0.451 50 S N 0.345 115.892 115.700 -0.254 0.000 2.561 50 S HA -0.064 4.406 4.470 -0.001 0.000 0.225 50 S C 0.632 175.115 174.600 -0.194 0.000 0.977 50 S CA 0.225 58.312 58.200 -0.188 0.000 0.926 50 S CB -0.186 62.913 63.200 -0.169 0.000 0.769 50 S HN 0.207 nan 8.310 nan 0.000 0.533 51 Q N 0.380 120.000 119.800 -0.300 0.000 2.435 51 Q HA -0.184 4.155 4.340 -0.001 0.000 0.312 51 Q C -0.829 175.082 176.000 -0.147 0.000 1.333 51 Q CA 0.833 56.492 55.803 -0.240 0.000 0.883 51 Q CB -1.460 27.270 28.738 -0.012 0.000 1.170 51 Q HN 0.696 nan 8.270 nan 0.000 0.443 52 K N -0.828 119.386 120.400 -0.309 0.000 2.395 52 K HA 0.779 5.099 4.320 -0.001 0.000 0.247 52 K C 0.313 176.901 176.600 -0.021 0.000 0.973 52 K CA -0.345 55.895 56.287 -0.080 0.000 0.828 52 K CB 1.966 34.426 32.500 -0.067 0.000 1.272 52 K HN 0.126 nan 8.250 nan 0.000 0.439 53 G N 0.134 109.032 108.800 0.164 0.000 3.016 53 G HA2 0.493 4.453 3.960 -0.001 0.000 0.270 53 G HA3 0.493 4.453 3.960 -0.001 0.000 0.270 53 G C -0.776 174.210 174.900 0.143 0.000 1.352 53 G CA -0.543 44.708 45.100 0.252 0.000 1.060 53 G HN 0.629 nan 8.290 nan 0.000 0.538 54 C N -0.439 118.943 119.300 0.137 0.000 2.335 54 C HA 0.586 5.046 4.460 -0.001 0.000 0.363 54 C C 0.252 175.120 174.990 -0.203 0.000 1.198 54 C CA -0.812 58.204 59.018 -0.005 0.000 2.279 54 C CB 1.177 28.930 27.740 0.022 0.000 2.334 54 C HN 0.694 nan 8.230 nan 0.000 0.559 55 N N 0.290 118.825 118.700 -0.275 0.000 2.424 55 N HA 0.413 5.153 4.740 -0.001 0.000 0.271 55 N C -0.788 174.485 175.510 -0.395 0.000 0.985 55 N CA -0.460 52.440 53.050 -0.251 0.000 0.921 55 N CB 0.337 38.746 38.487 -0.130 0.000 1.149 55 N HN 0.556 nan 8.380 nan 0.000 0.492 56 F N 0.329 120.131 119.950 -0.246 0.000 2.683 56 F HA 0.195 4.721 4.527 -0.001 0.000 0.306 56 F C 1.148 176.895 175.800 -0.088 0.000 1.102 56 F CA -0.545 57.342 58.000 -0.188 0.000 1.244 56 F CB -0.018 38.693 39.000 -0.482 0.000 1.029 56 F HN 0.303 nan 8.300 nan 0.000 0.545 57 S N 0.979 116.703 115.700 0.040 0.000 2.558 57 S HA 0.049 4.519 4.470 -0.001 0.000 0.293 57 S C 1.051 175.694 174.600 0.072 0.000 1.292 57 S CA -0.426 57.800 58.200 0.043 0.000 1.063 57 S CB 0.313 63.515 63.200 0.003 0.000 0.831 57 S HN 0.583 nan 8.310 nan 0.000 0.499 58 R N -0.993 119.550 120.500 0.071 0.000 4.023 58 R HA -0.223 4.116 4.340 -0.001 0.000 0.368 58 R C 0.594 176.953 176.300 0.098 0.000 1.187 58 R CA 0.876 57.017 56.100 0.068 0.000 1.089 58 R CB -2.631 27.698 30.300 0.049 0.000 1.574 58 R HN 0.978 nan 8.270 nan 0.000 0.564 59 A N 1.119 124.029 122.820 0.150 0.000 2.425 59 A HA 0.353 4.672 4.320 -0.001 0.000 0.242 59 A C 0.530 178.210 177.584 0.160 0.000 1.077 59 A CA -0.097 52.057 52.037 0.195 0.000 0.781 59 A CB 0.290 19.481 19.000 0.318 0.000 1.020 59 A HN 0.232 nan 8.150 nan 0.000 0.494 60 M N 2.973 122.666 119.600 0.154 0.000 2.201 60 M HA 0.364 4.844 4.480 -0.001 0.000 0.345 60 M C -0.731 175.655 176.300 0.144 0.000 1.352 60 M CA 0.327 55.701 55.300 0.123 0.000 1.218 60 M CB -0.498 32.166 32.600 0.105 0.000 1.512 60 M HN 0.513 nan 8.290 nan 0.000 0.447 61 L N 3.644 124.942 121.223 0.125 0.000 2.910 61 L HA 0.323 4.662 4.340 -0.001 0.000 0.252 61 L C 0.422 177.353 176.870 0.101 0.000 1.195 61 L CA -0.323 54.601 54.840 0.140 0.000 1.003 61 L CB -0.175 41.980 42.059 0.160 0.000 1.328 61 L HN 0.621 nan 8.230 nan 0.000 0.540 62 K N 1.618 122.068 120.400 0.083 0.000 2.453 62 K HA -0.089 4.231 4.320 -0.001 0.000 0.280 62 K C -0.065 176.585 176.600 0.083 0.000 1.045 62 K CA 0.416 56.751 56.287 0.081 0.000 1.059 62 K CB 0.220 32.767 32.500 0.078 0.000 0.901 62 K HN 0.138 nan 8.250 nan 0.000 0.475 63 D N 0.777 121.234 120.400 0.096 0.000 3.059 63 D HA -0.203 4.437 4.640 -0.001 0.000 0.220 63 D C -0.341 175.985 176.300 0.043 0.000 1.169 63 D CA 1.282 55.330 54.000 0.081 0.000 0.902 63 D CB -1.170 39.672 40.800 0.070 0.000 1.116 63 D HN 0.688 nan 8.370 nan 0.000 0.417 64 A N 0.038 122.889 122.820 0.051 0.000 2.366 64 A HA 0.591 4.911 4.320 -0.001 0.000 0.249 64 A C 0.497 178.068 177.584 -0.022 0.000 1.084 64 A CA 0.143 52.172 52.037 -0.015 0.000 0.794 64 A CB 0.649 19.673 19.000 0.040 0.000 1.034 64 A HN 0.265 nan 8.150 nan 0.000 0.491 65 I N 0.308 120.774 120.570 -0.174 0.000 2.534 65 I HA 0.369 4.539 4.170 -0.001 0.000 0.288 65 I C -1.529 174.453 176.117 -0.224 0.000 1.077 65 I CA 0.048 61.292 61.300 -0.094 0.000 1.051 65 I CB 1.890 39.843 38.000 -0.079 0.000 1.234 65 I HN 0.533 nan 8.210 nan 0.000 0.425 66 F N 5.249 125.243 119.950 0.074 0.000 2.477 66 F HA 0.538 5.064 4.527 -0.001 0.000 0.335 66 F C -0.045 175.810 175.800 0.092 0.000 1.130 66 F CA -0.665 57.405 58.000 0.117 0.000 0.948 66 F CB 1.707 40.722 39.000 0.025 0.000 1.154 66 F HN 0.149 nan 8.300 nan 0.000 0.439 67 K N 1.528 122.087 120.400 0.266 0.000 2.397 67 K HA 0.411 4.731 4.320 -0.001 0.000 0.253 67 K C -0.078 176.646 176.600 0.206 0.000 0.932 67 K CA -0.809 55.598 56.287 0.199 0.000 0.795 67 K CB 1.964 34.544 32.500 0.133 0.000 1.159 67 K HN 0.573 nan 8.250 nan 0.000 0.424 68 S N 0.433 116.249 115.700 0.193 0.000 3.549 68 S HA -0.177 4.293 4.470 -0.001 0.000 0.366 68 S C 0.050 174.767 174.600 0.195 0.000 1.012 68 S CA 0.470 58.770 58.200 0.166 0.000 1.141 68 S CB -1.661 61.604 63.200 0.108 0.000 0.910 68 S HN 0.627 nan 8.310 nan 0.000 0.471 69 C N 1.211 120.661 119.300 0.249 0.000 2.349 69 C HA 0.616 5.076 4.460 -0.001 0.000 0.361 69 C C 0.625 175.771 174.990 0.259 0.000 1.189 69 C CA -0.911 58.302 59.018 0.324 0.000 2.155 69 C CB 1.341 29.397 27.740 0.528 0.000 2.336 69 C HN 0.609 nan 8.230 nan 0.000 0.540 70 D N 1.164 121.753 120.400 0.315 0.000 2.427 70 D HA 0.335 4.975 4.640 -0.001 0.000 0.226 70 D C -0.142 176.346 176.300 0.314 0.000 1.076 70 D CA -0.087 54.066 54.000 0.254 0.000 0.849 70 D CB 0.555 41.505 40.800 0.250 0.000 1.052 70 D HN 0.499 nan 8.370 nan 0.000 0.515 71 L N 2.378 123.685 121.223 0.140 0.000 2.872 71 L HA 0.186 4.526 4.340 -0.001 0.000 0.245 71 L C 0.680 177.553 176.870 0.004 0.000 1.211 71 L CA -0.310 54.554 54.840 0.041 0.000 1.013 71 L CB 0.186 42.162 42.059 -0.139 0.000 1.326 71 L HN 0.174 nan 8.230 nan 0.000 0.525 72 S N 0.896 116.578 115.700 -0.030 0.000 2.573 72 S HA -0.023 4.446 4.470 -0.001 0.000 0.297 72 S C 1.277 175.788 174.600 -0.148 0.000 1.280 72 S CA 0.294 58.355 58.200 -0.231 0.000 1.061 72 S CB 0.296 63.085 63.200 -0.685 0.000 0.812 72 S HN 0.471 nan 8.310 nan 0.000 0.500 73 M N -1.281 118.234 119.600 -0.141 0.000 2.843 73 M HA -0.300 4.179 4.480 -0.001 0.000 0.171 73 M C 0.548 176.817 176.300 -0.051 0.000 0.656 73 M CA 0.760 56.032 55.300 -0.047 0.000 0.629 73 M CB -2.214 30.432 32.600 0.077 0.000 2.287 73 M HN 0.765 nan 8.290 nan 0.000 0.348 74 A N 1.348 124.105 122.820 -0.104 0.000 2.531 74 A HA 0.237 4.556 4.320 -0.001 0.000 0.236 74 A C 0.311 177.669 177.584 -0.376 0.000 1.062 74 A CA 0.519 52.412 52.037 -0.239 0.000 0.760 74 A CB 0.162 18.913 19.000 -0.416 0.000 0.995 74 A HN 0.344 nan 8.150 nan 0.000 0.501 75 D N 1.753 121.933 120.400 -0.367 0.000 2.443 75 D HA 0.420 5.059 4.640 -0.001 0.000 0.221 75 D C -0.607 175.452 176.300 -0.400 0.000 1.097 75 D CA -0.294 53.521 54.000 -0.308 0.000 0.865 75 D CB 0.004 40.706 40.800 -0.164 0.000 1.034 75 D HN 0.295 nan 8.370 nan 0.000 0.511 76 F N 1.926 121.711 119.950 -0.276 0.000 2.641 76 F HA 0.283 4.809 4.527 -0.001 0.000 0.302 76 F C 1.291 177.018 175.800 -0.121 0.000 1.098 76 F CA -0.464 57.399 58.000 -0.228 0.000 1.318 76 F CB 0.078 38.813 39.000 -0.441 0.000 1.035 76 F HN 0.030 nan 8.300 nan 0.000 0.551 77 R N 0.864 121.373 120.500 0.014 0.000 2.583 77 R HA -0.078 4.262 4.340 -0.001 0.000 0.274 77 R C 0.659 176.982 176.300 0.038 0.000 0.998 77 R CA 0.694 56.809 56.100 0.024 0.000 1.081 77 R CB -0.284 30.014 30.300 -0.005 0.000 0.940 77 R HN 0.376 nan 8.270 nan 0.000 0.413 78 N N -0.719 117.999 118.700 0.030 0.000 2.713 78 N HA -0.246 4.494 4.740 -0.001 0.000 0.251 78 N C -0.427 175.093 175.510 0.015 0.000 1.117 78 N CA 1.075 54.134 53.050 0.015 0.000 0.770 78 N CB -0.753 37.744 38.487 0.017 0.000 1.137 78 N HN 0.717 nan 8.380 nan 0.000 0.566 79 S N -1.587 114.128 115.700 0.025 0.000 2.624 79 S HA 0.546 5.016 4.470 -0.001 0.000 0.263 79 S C 0.325 174.890 174.600 -0.059 0.000 1.287 79 S CA -0.659 57.561 58.200 0.033 0.000 0.990 79 S CB 1.791 65.067 63.200 0.126 0.000 0.950 79 S HN 0.078 nan 8.310 nan 0.000 0.561 80 S N 0.747 116.427 115.700 -0.033 0.000 2.520 80 S HA 0.652 5.121 4.470 -0.001 0.000 0.324 80 S C 0.074 174.625 174.600 -0.083 0.000 1.069 80 S CA -0.481 57.676 58.200 -0.071 0.000 1.121 80 S CB 0.943 64.143 63.200 0.001 0.000 0.971 80 S HN 0.988 nan 8.310 nan 0.000 0.463 81 A N 2.970 125.657 122.820 -0.223 0.000 2.643 81 A HA 0.378 4.698 4.320 -0.001 0.000 0.295 81 A C 0.118 177.686 177.584 -0.027 0.000 1.065 81 A CA -0.453 51.491 52.037 -0.156 0.000 0.986 81 A CB -0.097 18.719 19.000 -0.307 0.000 1.212 81 A HN 0.657 nan 8.150 nan 0.000 0.516 82 L N 0.968 122.187 121.223 -0.006 0.000 2.640 82 L HA 0.372 4.711 4.340 -0.001 0.000 0.280 82 L C 1.255 178.188 176.870 0.105 0.000 1.229 82 L CA 2.087 56.961 54.840 0.057 0.000 0.919 82 L CB -0.204 41.895 42.059 0.066 0.000 1.168 82 L HN 1.035 nan 8.230 nan 0.000 0.496 83 G N 4.162 113.030 108.800 0.114 0.000 2.155 83 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.257 83 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.257 83 G C 0.510 175.568 174.900 0.265 0.000 0.983 83 G CA 0.357 45.580 45.100 0.205 0.000 0.676 83 G HN 0.845 nan 8.290 nan 0.000 0.528 84 I N 0.336 121.036 120.570 0.217 0.000 2.813 84 I HA 0.379 4.549 4.170 -0.001 0.000 0.287 84 I C 0.443 176.710 176.117 0.249 0.000 1.196 84 I CA 0.139 61.563 61.300 0.207 0.000 1.421 84 I CB 0.704 38.814 38.000 0.184 0.000 1.365 84 I HN 0.266 nan 8.210 nan 0.000 0.591 85 E N 7.414 127.732 120.200 0.197 0.000 2.185 85 E HA 0.478 4.828 4.350 -0.001 0.000 0.261 85 E C -1.403 175.282 176.600 0.141 0.000 0.879 85 E CA -0.565 55.929 56.400 0.157 0.000 0.756 85 E CB 1.162 30.896 29.700 0.057 0.000 1.152 85 E HN 0.507 nan 8.360 nan 0.000 0.416 86 I N 5.242 125.848 120.570 0.060 0.000 2.448 86 I HA 0.420 4.590 4.170 -0.001 0.000 0.281 86 I C -0.427 175.657 176.117 -0.054 0.000 1.027 86 I CA -0.600 60.718 61.300 0.031 0.000 1.111 86 I CB 1.206 39.157 38.000 -0.083 0.000 1.236 86 I HN 0.331 nan 8.210 nan 0.000 0.452 87 R N 5.077 125.580 120.500 0.006 0.000 2.621 87 R HA 0.446 4.785 4.340 -0.001 0.000 0.292 87 R C -0.343 175.993 176.300 0.059 0.000 0.969 87 R CA -1.014 55.057 56.100 -0.048 0.000 0.887 87 R CB 1.509 31.825 30.300 0.025 0.000 1.180 87 R HN 0.575 nan 8.270 nan 0.000 0.450 88 H N -0.501 118.537 119.070 -0.053 0.000 2.713 88 H HA -0.181 4.375 4.556 -0.001 0.000 0.311 88 H C -0.486 174.842 175.328 -0.001 0.000 1.175 88 H CA 0.472 56.507 56.048 -0.022 0.000 1.143 88 H CB -1.248 28.521 29.762 0.012 0.000 1.434 88 H HN 0.500 nan 8.280 nan 0.000 0.418 89 C N 0.579 119.898 119.300 0.031 0.000 2.397 89 C HA 0.487 4.946 4.460 -0.001 0.000 0.343 89 C C 1.308 176.295 174.990 -0.005 0.000 1.188 89 C CA -0.867 58.176 59.018 0.042 0.000 1.992 89 C CB 2.001 29.756 27.740 0.025 0.000 2.358 89 C HN 0.519 nan 8.230 nan 0.000 0.518 90 R N 1.493 122.006 120.500 0.022 0.000 2.221 90 R HA 0.555 4.895 4.340 -0.001 0.000 0.327 90 R C -0.116 176.172 176.300 -0.020 0.000 1.033 90 R CA 0.032 56.126 56.100 -0.010 0.000 0.887 90 R CB 0.520 30.826 30.300 0.010 0.000 1.057 90 R HN 0.895 nan 8.270 nan 0.000 0.455 91 A N 4.616 127.409 122.820 -0.045 0.000 2.568 91 A HA 0.077 4.397 4.320 -0.001 0.000 0.287 91 A C -0.109 177.462 177.584 -0.021 0.000 0.967 91 A CA -0.443 51.582 52.037 -0.021 0.000 1.004 91 A CB 0.269 19.286 19.000 0.028 0.000 1.233 91 A HN 0.807 nan 8.150 nan 0.000 0.513 92 Q N 0.360 120.131 119.800 -0.048 0.000 2.269 92 Q HA 0.301 4.640 4.340 -0.001 0.000 0.300 92 Q C 1.295 177.293 176.000 -0.003 0.000 1.070 92 Q CA 1.480 57.278 55.803 -0.008 0.000 0.957 92 Q CB 0.079 28.816 28.738 -0.002 0.000 1.131 92 Q HN 1.333 nan 8.270 nan 0.000 0.377 93 G N 2.393 111.240 108.800 0.078 0.000 2.168 93 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.263 93 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.263 93 G C 0.260 175.139 174.900 -0.035 0.000 0.977 93 G CA 0.165 45.296 45.100 0.052 0.000 0.659 93 G HN 1.008 nan 8.290 nan 0.000 0.533 94 A N -0.374 122.405 122.820 -0.069 0.000 2.466 94 A HA 0.474 4.794 4.320 -0.001 0.000 0.238 94 A C 0.309 177.691 177.584 -0.336 0.000 1.074 94 A CA 0.815 52.717 52.037 -0.226 0.000 0.774 94 A CB 0.399 19.246 19.000 -0.254 0.000 1.015 94 A HN 0.394 nan 8.150 nan 0.000 0.498 95 D N 0.667 120.780 120.400 -0.478 0.000 2.481 95 D HA 0.507 5.146 4.640 -0.001 0.000 0.246 95 D C -0.903 175.147 176.300 -0.417 0.000 1.109 95 D CA -0.215 53.595 54.000 -0.317 0.000 0.845 95 D CB 0.678 41.375 40.800 -0.171 0.000 1.160 95 D HN 0.298 nan 8.370 nan 0.000 0.534 96 F N 1.475 121.349 119.950 -0.127 0.000 2.688 96 F HA 0.293 4.820 4.527 -0.001 0.000 0.310 96 F C 1.275 177.082 175.800 0.013 0.000 1.098 96 F CA -0.484 57.485 58.000 -0.052 0.000 1.228 96 F CB 0.352 39.237 39.000 -0.192 0.000 1.042 96 F HN -0.019 nan 8.300 nan 0.000 0.557 97 R N 0.456 121.028 120.500 0.120 0.000 2.583 97 R HA 0.233 4.572 4.340 -0.001 0.000 0.274 97 R C 1.484 177.829 176.300 0.076 0.000 0.998 97 R CA 1.104 57.262 56.100 0.096 0.000 1.081 97 R CB -0.209 30.122 30.300 0.051 0.000 0.940 97 R HN 0.457 nan 8.270 nan 0.000 0.413 98 G N 1.224 110.062 108.800 0.063 0.000 2.220 98 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.269 98 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.269 98 G C 0.340 175.244 174.900 0.007 0.000 0.977 98 G CA 0.237 45.354 45.100 0.028 0.000 0.634 98 G HN 0.907 nan 8.290 nan 0.000 0.539 99 A N -0.022 122.816 122.820 0.029 0.000 2.462 99 A HA 0.631 4.951 4.320 -0.001 0.000 0.243 99 A C 0.746 178.166 177.584 -0.273 0.000 1.076 99 A CA 1.252 53.217 52.037 -0.122 0.000 0.773 99 A CB 0.654 19.597 19.000 -0.095 0.000 1.010 99 A HN 1.638 nan 8.150 nan 0.000 0.493 100 S N 1.024 116.481 115.700 -0.405 0.000 2.449 100 S HA 0.647 5.117 4.470 -0.001 0.000 0.310 100 S C -0.569 173.731 174.600 -0.500 0.000 1.096 100 S CA -0.539 57.473 58.200 -0.313 0.000 1.095 100 S CB -0.025 63.089 63.200 -0.143 0.000 1.007 100 S HN 0.486 nan 8.310 nan 0.000 0.474 101 F N 4.480 124.379 119.950 -0.086 0.000 2.772 101 F HA 0.411 4.938 4.527 -0.000 0.000 0.302 101 F C 0.854 176.571 175.800 -0.138 0.000 1.136 101 F CA -0.740 57.196 58.000 -0.106 0.000 1.322 101 F CB 0.275 39.191 39.000 -0.141 0.000 0.967 101 F HN 0.520 nan 8.300 nan 0.000 0.513 102 R N 0.221 120.734 120.500 0.021 0.000 2.764 102 R HA 0.673 5.013 4.340 -0.001 0.000 0.270 102 R C -1.513 174.930 176.300 0.239 0.000 1.014 102 R CA -1.041 55.092 56.100 0.054 0.000 0.904 102 R CB 1.652 31.916 30.300 -0.059 0.000 1.236 102 R HN 0.037 nan 8.270 nan 0.000 0.466 103 N N 0.989 119.947 118.700 0.430 0.000 2.710 103 N HA 0.214 4.954 4.740 -0.001 0.000 0.257 103 N C -1.131 174.601 175.510 0.370 0.000 1.327 103 N CA -0.946 52.395 53.050 0.484 0.000 0.861 103 N CB 1.413 40.055 38.487 0.259 0.000 1.532 103 N HN 0.646 nan 8.380 nan 0.000 0.499 104 M N 1.387 120.947 119.600 -0.068 0.000 2.200 104 M HA 0.362 4.841 4.480 -0.001 0.000 0.355 104 M C 0.355 176.614 176.300 -0.068 0.000 1.283 104 M CA -0.321 54.795 55.300 -0.307 0.000 1.124 104 M CB 0.323 32.553 32.600 -0.617 0.000 1.625 104 M HN 0.622 nan 8.290 nan 0.000 0.463 105 I N -1.197 119.360 120.570 -0.021 0.000 3.067 105 I HA 0.637 4.806 4.170 -0.001 0.000 0.312 105 I C -0.494 175.596 176.117 -0.044 0.000 1.073 105 I CA -0.816 60.484 61.300 -0.001 0.000 1.016 105 I CB 2.208 40.227 38.000 0.031 0.000 1.227 105 I HN 0.343 nan 8.210 nan 0.000 0.456 106 T N 2.272 116.802 114.554 -0.040 0.000 2.799 106 T HA 0.335 4.685 4.350 -0.001 0.000 0.286 106 T C 0.257 174.930 174.700 -0.044 0.000 0.973 106 T CA -0.275 61.798 62.100 -0.044 0.000 1.035 106 T CB 1.145 69.992 68.868 -0.036 0.000 0.932 106 T HN 0.706 nan 8.240 nan 0.000 0.469 110 W N 4.207 125.552 121.300 0.074 0.000 2.303 110 W HA 0.519 5.179 4.660 -0.001 0.000 0.318 110 W C -0.209 176.411 176.519 0.167 0.000 1.362 110 W CA -0.611 56.789 57.345 0.092 0.000 1.234 110 W CB 0.453 29.942 29.460 0.049 0.000 1.248 110 W HN 0.468 nan 8.180 nan 0.000 0.546 111 F N 6.245 126.388 119.950 0.322 0.000 2.375 111 F HA 0.471 4.998 4.527 -0.001 0.000 0.361 111 F C -0.591 175.318 175.800 0.180 0.000 1.117 111 F CA -1.778 56.336 58.000 0.191 0.000 1.037 111 F CB 0.165 39.241 39.000 0.127 0.000 1.192 111 F HN 0.205 nan 8.300 nan 0.000 0.452 112 C N 4.880 123.983 119.300 -0.330 0.000 2.358 112 C HA 0.844 5.304 4.460 -0.001 0.000 0.342 112 C C -0.429 174.163 174.990 -0.664 0.000 1.234 112 C CA -0.059 58.732 59.018 -0.378 0.000 1.969 112 C CB 0.369 27.997 27.740 -0.186 0.000 2.346 112 C HN 0.893 nan 8.230 nan 0.000 0.525 113 S N 2.911 118.312 115.700 -0.499 0.000 2.605 113 S HA 0.772 5.242 4.470 -0.001 0.000 0.279 113 S C -1.037 173.385 174.600 -0.298 0.000 1.166 113 S CA 0.251 58.154 58.200 -0.494 0.000 0.975 113 S CB 0.910 63.753 63.200 -0.595 0.000 1.111 113 S HN 1.746 nan 8.310 nan 0.000 0.465 114 A N 3.487 126.017 122.820 -0.482 0.000 2.594 114 A HA 0.719 5.038 4.320 -0.001 0.000 0.296 114 A C -2.329 174.870 177.584 -0.641 0.000 1.061 114 A CA -0.602 51.212 52.037 -0.372 0.000 0.689 114 A CB 1.066 19.856 19.000 -0.351 0.000 1.280 114 A HN 0.816 nan 8.150 nan 0.000 0.406 115 Y N 1.483 121.714 120.300 -0.116 0.000 2.526 115 Y HA 0.573 5.123 4.550 -0.001 0.000 0.328 115 Y C -0.286 175.465 175.900 -0.248 0.000 0.995 115 Y CA -0.433 57.564 58.100 -0.173 0.000 1.304 115 Y CB 1.322 39.720 38.460 -0.104 0.000 1.096 115 Y HN 0.481 nan 8.280 nan 0.000 0.499 116 I N 4.164 124.582 120.570 -0.252 0.000 2.420 116 I HA 0.484 4.653 4.170 -0.001 0.000 0.282 116 I C -0.477 175.353 176.117 -0.479 0.000 1.019 116 I CA -0.508 60.597 61.300 -0.324 0.000 1.130 116 I CB 1.549 39.334 38.000 -0.358 0.000 1.262 116 I HN 0.561 nan 8.210 nan 0.000 0.454 117 T N 0.469 114.700 114.554 -0.539 0.000 2.900 117 T HA 0.400 4.750 4.350 -0.001 0.000 0.303 117 T C 0.046 174.385 174.700 -0.601 0.000 1.142 117 T CA -0.835 60.795 62.100 -0.784 0.000 1.007 117 T CB 1.646 69.639 68.868 -1.458 0.000 1.156 117 T HN 0.627 nan 8.240 nan 0.000 0.490 118 N N -0.301 118.098 118.700 -0.502 0.000 2.708 118 N HA -0.144 4.595 4.740 -0.001 0.000 0.249 118 N C -0.740 174.567 175.510 -0.339 0.000 1.097 118 N CA 1.386 54.181 53.050 -0.425 0.000 0.710 118 N CB -0.880 37.108 38.487 -0.832 0.000 1.032 118 N HN 0.798 nan 8.380 nan 0.000 0.551 119 T N 0.008 114.357 114.554 -0.341 0.000 2.829 119 T HA 0.255 4.605 4.350 -0.001 0.000 0.280 119 T C -0.125 174.385 174.700 -0.316 0.000 0.999 119 T CA -0.646 61.286 62.100 -0.281 0.000 0.983 119 T CB 1.254 69.953 68.868 -0.282 0.000 0.968 119 T HN 0.145 nan 8.240 nan 0.000 0.446 120 N N 3.242 121.810 118.700 -0.220 0.000 2.399 120 N HA 0.131 4.871 4.740 -0.001 0.000 0.259 120 N C 0.095 175.467 175.510 -0.231 0.000 1.160 120 N CA -0.214 52.700 53.050 -0.228 0.000 0.946 120 N CB 0.019 38.424 38.487 -0.137 0.000 1.156 120 N HN 0.550 nan 8.380 nan 0.000 0.489 121 L N 1.564 122.578 121.223 -0.348 0.000 2.818 121 L HA 0.236 4.576 4.340 -0.001 0.000 0.243 121 L C 0.425 177.211 176.870 -0.140 0.000 1.185 121 L CA -0.261 54.436 54.840 -0.238 0.000 0.988 121 L CB -0.101 41.686 42.059 -0.452 0.000 1.292 121 L HN 0.317 nan 8.230 nan 0.000 0.519 122 S N 0.238 115.804 115.700 -0.223 0.000 2.575 122 S HA -0.028 4.442 4.470 -0.001 0.000 0.295 122 S C 0.314 174.753 174.600 -0.267 0.000 1.267 122 S CA 0.092 58.047 58.200 -0.407 0.000 1.074 122 S CB -0.132 62.749 63.200 -0.532 0.000 0.829 122 S HN 0.441 nan 8.310 nan 0.000 0.497 123 Y N -2.273 118.088 120.300 0.103 0.000 4.881 123 Y HA -0.325 4.225 4.550 -0.001 0.000 0.241 123 Y C 0.926 176.878 175.900 0.086 0.000 0.985 123 Y CA 0.127 58.279 58.100 0.086 0.000 1.976 123 Y CB -2.647 35.834 38.460 0.036 0.000 1.528 123 Y HN 0.805 nan 8.280 nan 0.000 0.581 124 A N 0.867 123.805 122.820 0.198 0.000 2.448 124 A HA 0.381 4.701 4.320 -0.001 0.000 0.239 124 A C 0.649 178.333 177.584 0.167 0.000 1.080 124 A CA 0.273 52.405 52.037 0.158 0.000 0.779 124 A CB 0.186 19.315 19.000 0.215 0.000 1.026 124 A HN 0.366 nan 8.150 nan 0.000 0.499 125 N N 0.648 119.367 118.700 0.032 0.000 2.476 125 N HA 0.413 5.153 4.740 -0.001 0.000 0.257 125 N C -1.304 174.202 175.510 -0.007 0.000 0.970 125 N CA -0.217 52.874 53.050 0.069 0.000 0.938 125 N CB 0.510 39.023 38.487 0.042 0.000 1.144 125 N HN 0.450 nan 8.380 nan 0.000 0.500 126 F N 0.506 120.626 119.950 0.283 0.000 2.668 126 F HA 0.265 4.792 4.527 -0.001 0.000 0.301 126 F C 1.029 176.894 175.800 0.109 0.000 1.106 126 F CA -0.364 57.783 58.000 0.244 0.000 1.289 126 F CB 0.235 39.423 39.000 0.313 0.000 1.006 126 F HN 0.214 nan 8.300 nan 0.000 0.535 127 S N 1.957 117.778 115.700 0.203 0.000 2.673 127 S HA -0.078 4.391 4.470 -0.001 0.000 0.308 127 S C 1.018 175.652 174.600 0.057 0.000 1.246 127 S CA 0.312 58.571 58.200 0.099 0.000 1.077 127 S CB -0.085 63.155 63.200 0.067 0.000 0.814 127 S HN 0.481 nan 8.310 nan 0.000 0.503 128 K N -1.034 119.362 120.400 -0.007 0.000 3.529 128 K HA -0.176 4.144 4.320 -0.001 0.000 0.313 128 K C -0.076 176.489 176.600 -0.058 0.000 1.316 128 K CA 0.594 56.853 56.287 -0.047 0.000 0.988 128 K CB -1.882 30.604 32.500 -0.023 0.000 1.252 128 K HN 0.458 nan 8.250 nan 0.000 0.438 129 V N 1.724 121.628 119.914 -0.017 0.000 2.843 129 V HA 0.043 4.163 4.120 -0.001 0.000 0.305 129 V C 0.805 176.803 176.094 -0.161 0.000 1.065 129 V CA -0.054 62.260 62.300 0.024 0.000 1.116 129 V CB 1.599 33.567 31.823 0.243 0.000 0.968 129 V HN 0.023 nan 8.190 nan 0.000 0.487 130 V N 6.728 126.578 119.914 -0.107 0.000 2.311 130 V HA 0.375 4.495 4.120 -0.001 0.000 0.275 130 V C -0.050 175.923 176.094 -0.202 0.000 1.022 130 V CA -0.166 62.006 62.300 -0.213 0.000 0.830 130 V CB 0.997 32.683 31.823 -0.229 0.000 1.012 130 V HN 0.626 nan 8.190 nan 0.000 0.452 131 L N 5.557 126.581 121.223 -0.332 0.000 2.488 131 L HA 0.475 4.815 4.340 -0.001 0.000 0.250 131 L C 0.062 176.813 176.870 -0.197 0.000 1.280 131 L CA -0.001 54.651 54.840 -0.314 0.000 0.929 131 L CB 0.974 42.809 42.059 -0.373 0.000 1.200 131 L HN 0.594 nan 8.230 nan 0.000 0.495 132 E N 2.343 122.441 120.200 -0.170 0.000 2.191 132 E HA 0.333 4.683 4.350 -0.001 0.000 0.278 132 E C -0.259 176.295 176.600 -0.077 0.000 0.972 132 E CA -0.698 55.641 56.400 -0.102 0.000 0.804 132 E CB 1.230 30.873 29.700 -0.096 0.000 1.110 132 E HN 0.189 nan 8.360 nan 0.000 0.394 133 K N 0.183 120.567 120.400 -0.026 0.000 3.129 133 K HA -0.191 4.129 4.320 -0.001 0.000 0.273 133 K C -0.701 175.870 176.600 -0.049 0.000 1.123 133 K CA 0.146 56.431 56.287 -0.004 0.000 0.800 133 K CB -2.016 30.498 32.500 0.023 0.000 1.238 133 K HN 0.490 nan 8.250 nan 0.000 0.492 134 C N 0.610 119.857 119.300 -0.089 0.000 2.345 134 C HA 0.278 4.737 4.460 -0.001 0.000 0.370 134 C C 0.890 175.821 174.990 -0.098 0.000 1.209 134 C CA -0.729 58.178 59.018 -0.185 0.000 2.133 134 C CB 1.031 28.608 27.740 -0.271 0.000 2.293 134 C HN 0.289 nan 8.230 nan 0.000 0.544 135 E N 1.030 121.131 120.200 -0.166 0.000 2.089 135 E HA 0.327 4.676 4.350 -0.001 0.000 0.284 135 E C -0.633 175.853 176.600 -0.191 0.000 1.023 135 E CA 0.188 56.587 56.400 -0.002 0.000 0.819 135 E CB 0.436 30.240 29.700 0.174 0.000 1.076 135 E HN 0.481 nan 8.360 nan 0.000 0.396 136 L N 4.266 125.435 121.223 -0.090 0.000 3.313 136 L HA 0.280 4.619 4.340 -0.001 0.000 0.320 136 L C -0.283 176.594 176.870 0.013 0.000 1.304 136 L CA -0.733 54.041 54.840 -0.110 0.000 0.920 136 L CB 0.022 42.106 42.059 0.042 0.000 1.357 136 L HN 0.482 nan 8.230 nan 0.000 0.602 137 W N -0.418 120.903 121.300 0.035 0.000 2.332 137 W HA 0.442 5.102 4.660 -0.001 0.000 0.351 137 W C 0.274 176.778 176.519 -0.025 0.000 1.195 137 W CA -0.562 56.808 57.345 0.042 0.000 1.334 137 W CB 0.455 29.936 29.460 0.035 0.000 1.206 137 W HN 0.196 nan 8.180 nan 0.000 0.637 138 E N 0.213 120.618 120.200 0.342 0.000 2.586 138 E HA -0.236 4.113 4.350 -0.001 0.000 0.259 138 E C -0.351 176.199 176.600 -0.084 0.000 1.107 138 E CA 0.529 57.023 56.400 0.157 0.000 0.754 138 E CB -1.325 28.547 29.700 0.287 0.000 1.335 138 E HN 0.340 nan 8.360 nan 0.000 0.411 139 N N 0.731 119.330 118.700 -0.168 0.000 2.492 139 N HA 0.293 5.033 4.740 -0.001 0.000 0.289 139 N C -0.070 175.098 175.510 -0.570 0.000 1.133 139 N CA -0.454 52.295 53.050 -0.502 0.000 0.961 139 N CB 1.167 39.079 38.487 -0.958 0.000 1.186 139 N HN 0.130 nan 8.380 nan 0.000 0.493 140 R N 0.820 120.957 120.500 -0.604 0.000 2.229 140 R HA 0.240 4.580 4.340 -0.001 0.000 0.328 140 R C -0.531 175.416 176.300 -0.588 0.000 1.009 140 R CA -0.398 55.422 56.100 -0.467 0.000 0.864 140 R CB 0.343 30.468 30.300 -0.292 0.000 1.085 140 R HN 0.610 nan 8.270 nan 0.000 0.453 141 W N 5.178 126.194 121.300 -0.475 0.000 2.771 141 W HA 0.301 4.961 4.660 -0.001 0.000 0.412 141 W C -0.337 176.079 176.519 -0.171 0.000 0.965 141 W CA -0.603 56.536 57.345 -0.343 0.000 2.045 141 W CB 0.437 29.539 29.460 -0.596 0.000 1.176 141 W HN 0.304 nan 8.180 nan 0.000 0.634 142 I N 2.034 122.549 120.570 -0.091 0.000 2.828 142 I HA 0.007 4.176 4.170 -0.001 0.000 0.292 142 I C 1.618 177.576 176.117 -0.264 0.000 1.206 142 I CA 1.209 62.430 61.300 -0.132 0.000 1.420 142 I CB -0.684 37.177 38.000 -0.232 0.000 1.368 142 I HN 0.582 nan 8.210 nan 0.000 0.556 143 G N 4.954 113.765 108.800 0.019 0.000 2.175 143 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.265 143 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.265 143 G C 0.627 175.642 174.900 0.192 0.000 0.979 143 G CA 0.290 45.468 45.100 0.129 0.000 0.663 143 G HN 1.087 nan 8.290 nan 0.000 0.533 144 A N -0.127 122.839 122.820 0.245 0.000 2.511 144 A HA 0.526 4.846 4.320 -0.001 0.000 0.242 144 A C 0.650 178.391 177.584 0.263 0.000 1.069 144 A CA 0.391 52.642 52.037 0.358 0.000 0.763 144 A CB 0.311 19.694 19.000 0.638 0.000 1.001 144 A HN 0.384 nan 8.150 nan 0.000 0.498 145 Q N 1.358 121.315 119.800 0.263 0.000 2.296 145 Q HA 0.363 4.702 4.340 -0.001 0.000 0.257 145 Q C 0.535 176.672 176.000 0.229 0.000 0.942 145 Q CA -0.057 55.846 55.803 0.166 0.000 0.939 145 Q CB 1.331 30.151 28.738 0.137 0.000 1.198 145 Q HN 0.990 nan 8.270 nan 0.000 0.429 146 V N 0.399 120.382 119.914 0.117 0.000 3.337 146 V HA 0.211 4.330 4.120 -0.001 0.000 0.307 146 V C 0.381 176.492 176.094 0.027 0.000 1.505 146 V CA -0.577 61.822 62.300 0.165 0.000 1.072 146 V CB 0.234 32.198 31.823 0.235 0.000 0.929 146 V HN 0.484 nan 8.190 nan 0.000 0.455 147 L N 3.712 124.938 121.223 0.005 0.000 2.667 147 L HA 0.487 4.826 4.340 -0.001 0.000 0.278 147 L C 1.459 178.306 176.870 -0.039 0.000 1.217 147 L CA 2.141 56.968 54.840 -0.021 0.000 0.935 147 L CB -0.077 41.977 42.059 -0.008 0.000 1.193 147 L HN 0.841 nan 8.230 nan 0.000 0.493 148 G N 2.782 111.540 108.800 -0.071 0.000 2.184 148 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.264 148 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.264 148 G C 0.581 175.388 174.900 -0.156 0.000 0.975 148 G CA 0.483 45.527 45.100 -0.092 0.000 0.642 148 G HN 1.325 nan 8.290 nan 0.000 0.536 149 A N -0.576 122.118 122.820 -0.209 0.000 2.386 149 A HA 0.688 5.007 4.320 -0.001 0.000 0.246 149 A C 0.672 177.933 177.584 -0.537 0.000 1.089 149 A CA 1.401 53.199 52.037 -0.399 0.000 0.790 149 A CB 0.635 19.310 19.000 -0.541 0.000 1.042 149 A HN 1.496 nan 8.150 nan 0.000 0.497 150 T N -0.084 114.075 114.554 -0.658 0.000 2.879 150 T HA 0.582 4.932 4.350 -0.001 0.000 0.290 150 T C -0.795 173.467 174.700 -0.731 0.000 0.993 150 T CA -0.350 61.396 62.100 -0.591 0.000 0.975 150 T CB 0.063 68.737 68.868 -0.323 0.000 0.981 150 T HN 0.374 nan 8.240 nan 0.000 0.439 151 F N 2.557 122.309 119.950 -0.329 0.000 2.654 151 F HA 0.399 4.926 4.527 -0.001 0.000 0.303 151 F C 1.572 177.290 175.800 -0.136 0.000 1.099 151 F CA -0.607 57.244 58.000 -0.248 0.000 1.270 151 F CB 0.345 39.186 39.000 -0.265 0.000 1.024 151 F HN 0.505 nan 8.300 nan 0.000 0.548 152 S N 0.439 116.136 115.700 -0.005 0.000 2.563 152 S HA 0.324 4.793 4.470 -0.001 0.000 0.294 152 S C 1.452 176.095 174.600 0.072 0.000 1.279 152 S CA 1.035 59.270 58.200 0.059 0.000 1.069 152 S CB 0.176 63.397 63.200 0.035 0.000 0.828 152 S HN 0.920 nan 8.310 nan 0.000 0.497 153 G N 3.570 112.450 108.800 0.133 0.000 2.184 153 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.264 153 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.264 153 G C 0.300 175.253 174.900 0.089 0.000 0.975 153 G CA 0.422 45.587 45.100 0.110 0.000 0.642 153 G HN 0.918 nan 8.290 nan 0.000 0.536 154 S N 0.238 115.994 115.700 0.093 0.000 2.617 154 S HA 0.458 4.928 4.470 -0.001 0.000 0.269 154 S C -0.095 174.570 174.600 0.109 0.000 1.292 154 S CA -0.127 58.123 58.200 0.083 0.000 1.010 154 S CB 1.515 64.763 63.200 0.082 0.000 0.944 154 S HN 0.381 nan 8.310 nan 0.000 0.536 155 D N 1.279 121.762 120.400 0.137 0.000 2.380 155 D HA 0.257 4.897 4.640 -0.001 0.000 0.230 155 D C -0.363 176.079 176.300 0.236 0.000 1.154 155 D CA -0.353 53.760 54.000 0.188 0.000 0.859 155 D CB 0.488 41.438 40.800 0.250 0.000 1.045 155 D HN 0.162 nan 8.370 nan 0.000 0.495 156 L N 2.861 124.198 121.223 0.189 0.000 2.818 156 L HA 0.159 4.498 4.340 -0.001 0.000 0.243 156 L C 0.802 177.859 176.870 0.312 0.000 1.185 156 L CA -0.132 54.851 54.840 0.240 0.000 0.988 156 L CB -0.350 41.767 42.059 0.097 0.000 1.292 156 L HN 0.324 nan 8.230 nan 0.000 0.519 157 S N -0.830 115.026 115.700 0.260 0.000 2.579 157 S HA 0.458 4.928 4.470 -0.001 0.000 0.275 157 S C 1.337 176.076 174.600 0.232 0.000 1.345 157 S CA 0.095 58.414 58.200 0.198 0.000 1.031 157 S CB 0.906 64.163 63.200 0.095 0.000 0.892 157 S HN 0.581 nan 8.310 nan 0.000 0.529 158 G N 0.893 109.794 108.800 0.169 0.000 2.143 158 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.248 158 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.248 158 G C 0.402 175.366 174.900 0.108 0.000 0.991 158 G CA -0.063 45.116 45.100 0.133 0.000 0.689 158 G HN 1.375 nan 8.290 nan 0.000 0.522 159 G N -0.748 108.131 108.800 0.131 0.000 2.451 159 G HA2 0.607 4.566 3.960 -0.001 0.000 0.303 159 G HA3 0.607 4.566 3.960 -0.001 0.000 0.303 159 G C -0.382 174.344 174.900 -0.290 0.000 1.166 159 G CA 0.077 45.101 45.100 -0.127 0.000 0.884 159 G HN 0.522 nan 8.290 nan 0.000 0.514 160 E N 0.331 120.257 120.200 -0.458 0.000 2.102 160 E HA 0.443 4.793 4.350 -0.001 0.000 0.263 160 E C -1.005 175.307 176.600 -0.480 0.000 0.894 160 E CA -0.679 55.541 56.400 -0.300 0.000 0.746 160 E CB 0.441 30.039 29.700 -0.171 0.000 1.129 160 E HN 0.244 nan 8.360 nan 0.000 0.416 161 F N 2.201 122.112 119.950 -0.065 0.000 2.791 161 F HA 0.278 4.805 4.527 -0.001 0.000 0.308 161 F C 0.908 176.714 175.800 0.010 0.000 1.138 161 F CA -0.513 57.337 58.000 -0.251 0.000 1.294 161 F CB 0.449 39.198 39.000 -0.418 0.000 0.975 161 F HN 0.328 nan 8.300 nan 0.000 0.512 162 S N 0.399 116.195 115.700 0.161 0.000 2.563 162 S HA 0.091 4.561 4.470 -0.001 0.000 0.284 162 S C 0.885 175.590 174.600 0.176 0.000 1.331 162 S CA 0.344 58.643 58.200 0.165 0.000 1.047 162 S CB 0.088 63.349 63.200 0.102 0.000 0.859 162 S HN 0.495 nan 8.310 nan 0.000 0.514 163 T N 3.054 117.716 114.554 0.181 0.000 3.580 163 T HA -0.211 4.139 4.350 -0.001 0.000 0.402 163 T C -0.837 173.994 174.700 0.218 0.000 0.765 163 T CA 1.361 63.561 62.100 0.167 0.000 2.064 163 T CB -2.180 66.770 68.868 0.137 0.000 1.724 163 T HN 0.690 nan 8.240 nan 0.000 0.719 164 F N 1.056 120.996 119.950 -0.018 0.000 2.604 164 F HA 0.464 4.991 4.527 -0.001 0.000 0.316 164 F C -1.072 174.591 175.800 -0.227 0.000 1.136 164 F CA -1.343 56.565 58.000 -0.153 0.000 0.989 164 F CB 1.752 40.579 39.000 -0.287 0.000 1.258 164 F HN 0.039 nan 8.300 nan 0.000 0.451 165 D N 4.892 124.911 120.400 -0.635 0.000 2.441 165 D HA 0.103 4.743 4.640 -0.001 0.000 0.221 165 D C 0.329 176.420 176.300 -0.349 0.000 1.156 165 D CA -0.097 53.701 54.000 -0.336 0.000 0.896 165 D CB 0.290 40.960 40.800 -0.218 0.000 1.028 165 D HN 0.620 nan 8.370 nan 0.000 0.509 166 W N 2.491 123.758 121.300 -0.054 0.000 2.525 166 W HA -0.007 4.653 4.660 -0.000 0.000 0.259 166 W C 2.018 178.618 176.519 0.135 0.000 1.253 166 W CA -0.004 57.340 57.345 -0.002 0.000 1.262 166 W CB 0.143 29.533 29.460 -0.117 0.000 1.122 166 W HN 0.307 nan 8.180 nan 0.000 0.607 167 R N -0.179 120.466 120.500 0.242 0.000 2.275 167 R HA 0.092 4.432 4.340 -0.001 0.000 0.199 167 R C 2.155 178.527 176.300 0.120 0.000 0.989 167 R CA 0.832 57.035 56.100 0.172 0.000 1.016 167 R CB -0.336 30.024 30.300 0.101 0.000 0.918 167 R HN 0.081 nan 8.270 nan 0.000 0.473 168 A N 0.836 123.706 122.820 0.083 0.000 2.067 168 A HA 0.306 4.625 4.320 -0.001 0.000 0.217 168 A C 0.937 178.506 177.584 -0.026 0.000 1.156 168 A CA 0.940 52.980 52.037 0.006 0.000 0.683 168 A CB 0.192 19.158 19.000 -0.057 0.000 0.808 168 A HN 0.292 nan 8.150 nan 0.000 0.455 169 A N -0.736 122.070 122.820 -0.023 0.000 2.530 169 A HA 0.593 4.912 4.320 -0.001 0.000 0.288 169 A C -0.859 176.490 177.584 -0.393 0.000 1.172 169 A CA -0.682 51.191 52.037 -0.272 0.000 0.733 169 A CB 0.552 19.313 19.000 -0.398 0.000 1.320 169 A HN 0.085 nan 8.150 nan 0.000 0.419 170 N N 0.329 118.752 118.700 -0.461 0.000 2.437 170 N HA 0.376 5.116 4.740 -0.001 0.000 0.243 170 N C -1.049 174.226 175.510 -0.392 0.000 1.041 170 N CA -0.270 52.601 53.050 -0.298 0.000 0.940 170 N CB -0.187 38.188 38.487 -0.187 0.000 1.133 170 N HN 0.429 nan 8.380 nan 0.000 0.506 171 F N 0.201 120.219 119.950 0.115 0.000 2.639 171 F HA 0.126 4.653 4.527 -0.000 0.000 0.302 171 F C 1.343 177.170 175.800 0.045 0.000 1.097 171 F CA -0.471 57.596 58.000 0.112 0.000 1.294 171 F CB -0.341 38.745 39.000 0.144 0.000 1.027 171 F HN 0.272 nan 8.300 nan 0.000 0.550 172 T N -1.785 112.859 114.554 0.149 0.000 2.946 172 T HA -0.055 4.295 4.350 -0.001 0.000 0.311 172 T C 0.609 175.379 174.700 0.116 0.000 1.063 172 T CA 0.210 62.339 62.100 0.048 0.000 1.139 172 T CB 0.202 69.108 68.868 0.063 0.000 0.994 172 T HN 0.563 nan 8.240 nan 0.000 0.547 173 H N -1.843 117.251 119.070 0.041 0.000 3.211 173 H HA -0.176 4.379 4.556 -0.001 0.000 0.240 173 H C 0.305 175.659 175.328 0.043 0.000 1.148 173 H CA 0.554 56.622 56.048 0.032 0.000 1.160 173 H CB -2.321 27.458 29.762 0.028 0.000 1.232 173 H HN 0.745 nan 8.280 nan 0.000 0.321 174 C N 1.895 121.267 119.300 0.121 0.000 2.539 174 C HA 0.155 4.615 4.460 -0.001 0.000 0.392 174 C C 1.336 176.357 174.990 0.051 0.000 1.269 174 C CA -0.615 58.466 59.018 0.106 0.000 2.250 174 C CB 1.093 28.919 27.740 0.142 0.000 2.584 174 C HN 0.338 nan 8.230 nan 0.000 0.589 175 D N 2.063 122.499 120.400 0.058 0.000 2.336 175 D HA 0.199 4.839 4.640 -0.001 0.000 0.249 175 D C 0.281 176.596 176.300 0.026 0.000 1.213 175 D CA 0.117 54.138 54.000 0.035 0.000 0.870 175 D CB 0.484 41.314 40.800 0.050 0.000 1.076 175 D HN 0.519 nan 8.370 nan 0.000 0.483 176 L N 3.191 124.399 121.223 -0.026 0.000 2.769 176 L HA 0.087 4.426 4.340 -0.001 0.000 0.240 176 L C 1.107 177.969 176.870 -0.012 0.000 1.163 176 L CA -0.223 54.584 54.840 -0.055 0.000 0.962 176 L CB 0.033 41.964 42.059 -0.213 0.000 1.258 176 L HN 0.378 nan 8.230 nan 0.000 0.513 177 T N -2.650 111.907 114.554 0.004 0.000 2.855 177 T HA 0.008 4.357 4.350 -0.001 0.000 0.314 177 T C 0.958 175.688 174.700 0.050 0.000 1.077 177 T CA -0.043 62.065 62.100 0.013 0.000 1.095 177 T CB 0.717 69.586 68.868 0.003 0.000 0.987 177 T HN 0.331 nan 8.240 nan 0.000 0.546 178 N N 0.147 118.880 118.700 0.054 0.000 2.735 178 N HA -0.198 4.541 4.740 -0.001 0.000 0.248 178 N C -0.973 174.596 175.510 0.099 0.000 1.083 178 N CA 1.003 54.093 53.050 0.066 0.000 0.703 178 N CB -1.539 36.970 38.487 0.036 0.000 1.005 178 N HN 0.734 nan 8.380 nan 0.000 0.550 179 S N 0.003 115.779 115.700 0.127 0.000 2.542 179 S HA 0.351 4.821 4.470 -0.001 0.000 0.293 179 S C -0.760 173.951 174.600 0.184 0.000 1.089 179 S CA -0.929 57.386 58.200 0.192 0.000 0.961 179 S CB 1.850 65.254 63.200 0.341 0.000 1.062 179 S HN 0.153 nan 8.310 nan 0.000 0.483 180 E N 2.259 122.571 120.200 0.187 0.000 2.166 180 E HA 0.125 4.474 4.350 -0.001 0.000 0.279 180 E C 0.135 176.901 176.600 0.276 0.000 1.095 180 E CA -0.002 56.503 56.400 0.176 0.000 0.888 180 E CB 0.547 30.319 29.700 0.120 0.000 1.041 180 E HN 0.508 nan 8.360 nan 0.000 0.414 181 L N 2.155 123.492 121.223 0.190 0.000 2.592 181 L HA 0.085 4.424 4.340 -0.001 0.000 0.227 181 L C 1.495 178.550 176.870 0.309 0.000 1.127 181 L CA 0.312 55.268 54.840 0.192 0.000 0.884 181 L CB -0.366 41.595 42.059 -0.164 0.000 1.065 181 L HN 0.784 nan 8.230 nan 0.000 0.457 182 G N 2.253 111.201 108.800 0.247 0.000 2.634 182 G HA2 -0.450 3.509 3.960 -0.001 0.000 0.318 182 G HA3 -0.450 3.509 3.960 -0.001 0.000 0.318 182 G C 0.482 175.485 174.900 0.173 0.000 1.207 182 G CA 0.668 45.910 45.100 0.237 0.000 0.987 182 G HN 0.555 nan 8.290 nan 0.000 0.547 183 D N 0.564 121.105 120.400 0.236 0.000 2.463 183 D HA 0.396 5.035 4.640 -0.001 0.000 0.224 183 D C 0.972 177.326 176.300 0.090 0.000 1.174 183 D CA -0.410 53.674 54.000 0.140 0.000 0.829 183 D CB -0.080 40.805 40.800 0.142 0.000 0.993 183 D HN 0.574 nan 8.370 nan 0.000 0.497 184 L N 1.569 122.760 121.223 -0.054 0.000 2.640 184 L HA 0.144 4.484 4.340 -0.001 0.000 0.280 184 L C -0.316 176.396 176.870 -0.263 0.000 1.229 184 L CA 0.715 55.275 54.840 -0.467 0.000 0.919 184 L CB 0.200 41.599 42.059 -1.099 0.000 1.168 184 L HN 0.062 nan 8.230 nan 0.000 0.496 185 D N 4.645 124.928 120.400 -0.194 0.000 2.629 185 D HA 0.172 4.811 4.640 -0.001 0.000 0.250 185 D C 1.179 177.389 176.300 -0.150 0.000 1.126 185 D CA -0.403 53.513 54.000 -0.141 0.000 0.852 185 D CB 1.248 42.006 40.800 -0.071 0.000 1.335 185 D HN 0.669 nan 8.370 nan 0.000 0.518 186 I N 1.133 121.610 120.570 -0.155 0.000 2.916 186 I HA -0.065 4.104 4.170 -0.001 0.000 0.267 186 I C 1.592 177.652 176.117 -0.095 0.000 1.263 186 I CA 0.410 61.624 61.300 -0.143 0.000 1.471 186 I CB 0.032 37.947 38.000 -0.141 0.000 1.089 186 I HN 0.093 nan 8.210 nan 0.000 0.468 187 R N 1.367 121.823 120.500 -0.075 0.000 2.236 187 R HA 0.117 4.457 4.340 -0.001 0.000 0.208 187 R C 1.846 178.124 176.300 -0.036 0.000 1.036 187 R CA 0.936 57.006 56.100 -0.050 0.000 1.001 187 R CB 0.044 30.320 30.300 -0.041 0.000 0.896 187 R HN 0.580 nan 8.270 nan 0.000 0.464 188 G N -0.457 108.322 108.800 -0.036 0.000 3.528 188 G HA2 0.234 4.194 3.960 -0.001 0.000 0.266 188 G HA3 0.234 4.194 3.960 -0.001 0.000 0.266 188 G C -0.366 174.536 174.900 0.003 0.000 1.004 188 G CA -0.114 44.979 45.100 -0.012 0.000 0.853 188 G HN -0.050 nan 8.290 nan 0.000 0.501 189 V N 0.797 120.701 119.914 -0.016 0.000 2.656 189 V HA 0.329 4.448 4.120 -0.001 0.000 0.307 189 V C -1.163 174.927 176.094 -0.005 0.000 1.051 189 V CA -1.128 61.179 62.300 0.011 0.000 0.893 189 V CB 2.226 34.046 31.823 -0.006 0.000 0.999 189 V HN 0.121 nan 8.190 nan 0.000 0.426 190 D N 3.909 124.328 120.400 0.030 0.000 2.346 190 D HA 0.203 4.843 4.640 -0.001 0.000 0.260 190 D C 0.179 176.480 176.300 0.002 0.000 1.252 190 D CA 0.359 54.366 54.000 0.012 0.000 0.895 190 D CB 0.776 41.593 40.800 0.029 0.000 1.097 190 D HN 0.484 nan 8.370 nan 0.000 0.489 191 L N 3.526 124.717 121.223 -0.054 0.000 3.110 191 L HA 0.158 4.497 4.340 -0.001 0.000 0.266 191 L C 0.789 177.581 176.870 -0.129 0.000 1.257 191 L CA -0.438 54.348 54.840 -0.090 0.000 1.038 191 L CB 0.211 42.185 42.059 -0.141 0.000 1.395 191 L HN 0.208 nan 8.230 nan 0.000 0.566 192 Q N 0.947 120.663 119.800 -0.139 0.000 2.286 192 Q HA 0.067 4.407 4.340 -0.001 0.000 0.290 192 Q C 1.296 177.043 176.000 -0.422 0.000 1.049 192 Q CA 1.112 56.787 55.803 -0.213 0.000 0.923 192 Q CB 0.756 29.389 28.738 -0.174 0.000 1.183 192 Q HN 0.539 nan 8.270 nan 0.000 0.383 193 G N 1.714 110.301 108.800 -0.354 0.000 2.189 193 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.267 193 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.267 193 G C 0.299 175.082 174.900 -0.196 0.000 0.975 193 G CA 0.232 45.113 45.100 -0.365 0.000 0.644 193 G HN 0.482 nan 8.290 nan 0.000 0.537 194 V N 0.945 120.757 119.914 -0.170 0.000 2.637 194 V HA 0.322 4.442 4.120 -0.001 0.000 0.296 194 V C 0.811 176.855 176.094 -0.084 0.000 1.046 194 V CA 0.252 62.489 62.300 -0.105 0.000 1.066 194 V CB 1.356 33.103 31.823 -0.126 0.000 0.968 194 V HN 0.345 nan 8.190 nan 0.000 0.483 195 K N 5.783 126.149 120.400 -0.057 0.000 2.211 195 K HA 0.694 5.014 4.320 -0.001 0.000 0.275 195 K C -1.013 175.545 176.600 -0.070 0.000 1.024 195 K CA -0.286 55.971 56.287 -0.050 0.000 0.887 195 K CB 1.202 33.689 32.500 -0.022 0.000 1.084 195 K HN 0.463 nan 8.250 nan 0.000 0.463 196 L N 1.914 123.092 121.223 -0.076 0.000 2.333 196 L HA 0.392 4.732 4.340 -0.001 0.000 0.263 196 L C -0.393 176.447 176.870 -0.050 0.000 1.014 196 L CA -1.098 53.693 54.840 -0.082 0.000 0.820 196 L CB 2.041 44.026 42.059 -0.123 0.000 1.352 196 L HN 0.714 nan 8.230 nan 0.000 0.421 197 D N -1.052 119.332 120.400 -0.028 0.000 2.437 197 D HA 0.195 4.835 4.640 -0.001 0.000 0.259 197 D C 0.318 176.619 176.300 0.003 0.000 1.118 197 D CA -0.560 53.438 54.000 -0.002 0.000 1.017 197 D CB 0.644 41.460 40.800 0.026 0.000 1.120 197 D HN 0.456 nan 8.370 nan 0.000 0.541 198 N N -1.477 117.237 118.700 0.023 0.000 2.166 198 N HA -0.203 4.537 4.740 -0.001 0.000 0.186 198 N C 1.153 176.689 175.510 0.044 0.000 1.019 198 N CA 0.879 53.942 53.050 0.022 0.000 0.856 198 N CB -0.317 38.189 38.487 0.031 0.000 0.993 198 N HN 0.405 nan 8.380 nan 0.000 0.426 199 Y N 1.889 122.168 120.300 -0.035 0.000 2.145 199 Y HA -0.205 4.345 4.550 -0.001 0.000 0.286 199 Y C 2.189 178.065 175.900 -0.041 0.000 1.145 199 Y CA 1.576 59.657 58.100 -0.032 0.000 1.148 199 Y CB -0.334 38.111 38.460 -0.024 0.000 0.981 199 Y HN 0.099 nan 8.280 nan 0.000 0.507 200 Q N -0.125 119.616 119.800 -0.099 0.000 2.061 200 Q HA -0.225 4.114 4.340 -0.001 0.000 0.204 200 Q C 2.527 178.398 176.000 -0.215 0.000 0.984 200 Q CA 1.730 57.415 55.803 -0.197 0.000 0.846 200 Q CB -0.493 28.180 28.738 -0.108 0.000 0.902 200 Q HN 0.608 nan 8.270 nan 0.000 0.421 201 A N 1.098 123.828 122.820 -0.149 0.000 1.908 201 A HA -0.267 4.052 4.320 -0.001 0.000 0.218 201 A C 2.285 179.780 177.584 -0.149 0.000 1.181 201 A CA 2.088 54.045 52.037 -0.134 0.000 0.627 201 A CB -0.862 18.084 19.000 -0.090 0.000 0.818 201 A HN 0.501 nan 8.150 nan 0.000 0.445 202 S N -0.659 114.941 115.700 -0.166 0.000 2.368 202 S HA -0.106 4.364 4.470 -0.001 0.000 0.224 202 S C 1.795 176.273 174.600 -0.202 0.000 1.029 202 S CA 1.431 59.537 58.200 -0.157 0.000 0.988 202 S CB -0.594 62.530 63.200 -0.127 0.000 0.838 202 S HN 0.226 nan 8.310 nan 0.000 0.462 203 L N 1.592 122.624 121.223 -0.318 0.000 2.012 203 L HA 0.089 4.428 4.340 -0.001 0.000 0.210 203 L C 2.529 179.282 176.870 -0.194 0.000 1.073 203 L CA 1.531 56.195 54.840 -0.293 0.000 0.748 203 L CB -0.953 40.863 42.059 -0.404 0.000 0.891 203 L HN 0.354 nan 8.230 nan 0.000 0.431 204 L N -1.923 119.184 121.223 -0.194 0.000 2.131 204 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 204 L C 2.459 179.253 176.870 -0.127 0.000 1.092 204 L CA 0.813 55.555 54.840 -0.163 0.000 0.759 204 L CB -0.469 41.481 42.059 -0.181 0.000 0.903 204 L HN 0.299 nan 8.230 nan 0.000 0.435 205 M N -0.718 118.810 119.600 -0.119 0.000 2.175 205 M HA -0.158 4.321 4.480 -0.001 0.000 0.264 205 M C 2.094 178.347 176.300 -0.079 0.000 1.063 205 M CA 1.500 56.745 55.300 -0.091 0.000 1.119 205 M CB -0.837 31.714 32.600 -0.081 0.000 1.377 205 M HN 0.272 nan 8.290 nan 0.000 0.415 206 E N 0.183 120.331 120.200 -0.087 0.000 2.097 206 E HA -0.213 4.137 4.350 -0.001 0.000 0.196 206 E C 2.062 178.627 176.600 -0.059 0.000 1.000 206 E CA 1.146 57.505 56.400 -0.069 0.000 0.804 206 E CB -0.165 29.491 29.700 -0.074 0.000 0.740 206 E HN 0.486 nan 8.360 nan 0.000 0.454 207 R N 0.030 120.489 120.500 -0.069 0.000 2.200 207 R HA -0.146 4.193 4.340 -0.001 0.000 0.234 207 R C 1.559 177.831 176.300 -0.048 0.000 1.127 207 R CA 0.708 56.774 56.100 -0.057 0.000 0.989 207 R CB -0.111 30.148 30.300 -0.068 0.000 0.869 207 R HN 0.087 nan 8.270 nan 0.000 0.459 208 L N -0.705 120.487 121.223 -0.052 0.000 2.592 208 L HA 0.218 4.558 4.340 -0.001 0.000 0.227 208 L C 1.249 178.098 176.870 -0.035 0.000 1.127 208 L CA 0.910 55.724 54.840 -0.043 0.000 0.884 208 L CB 0.211 42.241 42.059 -0.048 0.000 1.065 208 L HN 0.397 nan 8.230 nan 0.000 0.457 209 G N -0.085 108.694 108.800 -0.035 0.000 2.148 209 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.254 209 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.254 209 G C 0.384 175.267 174.900 -0.030 0.000 0.981 209 G CA 0.150 45.232 45.100 -0.029 0.000 0.670 209 G HN 0.309 nan 8.290 nan 0.000 0.528 210 I N 1.374 121.922 120.570 -0.037 0.000 2.331 210 I HA 0.561 4.730 4.170 -0.001 0.000 0.292 210 I C 0.853 176.947 176.117 -0.037 0.000 0.998 210 I CA -0.398 60.881 61.300 -0.036 0.000 1.267 210 I CB 1.667 39.643 38.000 -0.040 0.000 1.386 210 I HN 0.251 nan 8.210 nan 0.000 0.476 211 A N 6.954 129.756 122.820 -0.029 0.000 2.320 211 A HA 0.571 4.891 4.320 -0.001 0.000 0.287 211 A C -0.331 177.236 177.584 -0.027 0.000 1.181 211 A CA -0.364 51.656 52.037 -0.027 0.000 0.831 211 A CB 0.451 19.440 19.000 -0.019 0.000 1.102 211 A HN 0.493 nan 8.150 nan 0.000 0.513 212 V N 5.436 125.332 119.914 -0.031 0.000 2.328 212 V HA 0.363 4.483 4.120 -0.001 0.000 0.278 212 V C 0.292 176.376 176.094 -0.016 0.000 1.021 212 V CA -0.218 62.066 62.300 -0.028 0.000 0.838 212 V CB 0.501 32.301 31.823 -0.038 0.000 0.999 212 V HN 0.816 nan 8.190 nan 0.000 0.447 213 I N 2.311 122.874 120.570 -0.012 0.000 2.924 213 I HA 1.096 5.266 4.170 -0.001 0.000 0.316 213 I C 0.388 176.501 176.117 -0.006 0.000 1.014 213 I CA -0.355 60.942 61.300 -0.006 0.000 1.106 213 I CB 2.162 40.158 38.000 -0.005 0.000 1.311 213 I HN 0.657 nan 8.210 nan 0.000 0.502 214 G N 0.000 108.799 108.800 -0.002 0.000 5.446 214 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 214 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 214 G CA 0.000 45.101 45.100 0.001 0.000 0.502 214 G HN 0.000 nan 8.290 nan 0.000 0.925