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 2zch_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGDD LVKPGASVKL ScKASGYTFT TYYINWMRQR PGQGLEWIGR DATA SEQUENCE IPASGTTYSS EMFKDKATLT VDTSSNTAYI QLSSEDSAVY FcARADYGFM DATA SEQUENCE DYWGQGTSVT VSSAKTTAPP VYPLAPVCGD TTGSSVTLGc LVKGYFPESV DATA SEQUENCE TLLWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVTSSTWPS QSITcNVAHP DATA SEQUENCE ASSTKVDKKI VPRDCGCKPC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.924 176.000 -0.127 0.000 1.003 1 Q CA 0.000 55.767 55.803 -0.060 0.000 1.022 1 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 2 V N 0.866 120.592 119.914 -0.312 0.000 2.498 2 V HA 0.754 4.874 4.120 -0.000 0.000 0.279 2 V C -0.552 175.344 176.094 -0.330 0.000 1.048 2 V CA 0.315 62.389 62.300 -0.378 0.000 0.967 2 V CB 1.247 32.610 31.823 -0.766 0.000 0.988 2 V HN 0.689 nan 8.190 nan 0.000 0.473 3 Q N 5.193 124.928 119.800 -0.109 0.000 2.309 3 Q HA 0.603 4.943 4.340 -0.000 0.000 0.273 3 Q C -1.590 174.415 176.000 0.008 0.000 1.040 3 Q CA -0.674 55.108 55.803 -0.034 0.000 0.834 3 Q CB 2.898 31.624 28.738 -0.020 0.000 1.345 3 Q HN 0.832 nan 8.270 nan 0.000 0.414 4 L N 2.140 123.383 121.223 0.033 0.000 2.325 4 L HA 0.433 4.773 4.340 -0.000 0.000 0.281 4 L C -0.565 176.320 176.870 0.026 0.000 1.004 4 L CA -0.798 54.056 54.840 0.023 0.000 0.823 4 L CB 1.694 43.768 42.059 0.025 0.000 1.236 4 L HN 0.469 nan 8.230 nan 0.000 0.415 5 Q N 3.489 123.288 119.800 -0.002 0.000 2.431 5 Q HA 0.276 4.616 4.340 -0.000 0.000 0.249 5 Q C -0.815 175.197 176.000 0.020 0.000 1.025 5 Q CA -0.189 55.621 55.803 0.011 0.000 0.835 5 Q CB 0.962 29.694 28.738 -0.010 0.000 1.207 5 Q HN 0.459 nan 8.270 nan 0.000 0.490 6 Q N 1.071 120.904 119.800 0.055 0.000 2.368 6 Q HA 0.344 4.684 4.340 -0.000 0.000 0.237 6 Q C 0.061 176.105 176.000 0.073 0.000 0.987 6 Q CA -0.171 55.682 55.803 0.084 0.000 0.896 6 Q CB 0.975 29.787 28.738 0.123 0.000 1.241 6 Q HN 0.824 nan 8.270 nan 0.000 0.485 7 S N -0.004 115.749 115.700 0.088 0.000 2.661 7 S HA 0.510 4.980 4.470 -0.000 0.000 0.265 7 S C 0.408 175.040 174.600 0.054 0.000 1.225 7 S CA -0.579 57.660 58.200 0.066 0.000 0.986 7 S CB 0.742 63.987 63.200 0.076 0.000 1.008 7 S HN 0.685 nan 8.310 nan 0.000 0.565 8 G N -0.256 108.565 108.800 0.034 0.000 2.537 8 G HA2 0.453 4.413 3.960 -0.000 0.000 0.273 8 G HA3 0.453 4.413 3.960 -0.000 0.000 0.273 8 G C -0.935 173.975 174.900 0.016 0.000 1.189 8 G CA -0.772 44.339 45.100 0.018 0.000 0.881 8 G HN 0.738 nan 8.290 nan 0.000 0.535 9 D N -0.175 120.227 120.400 0.003 0.000 2.378 9 D HA 0.359 4.999 4.640 -0.000 0.000 0.238 9 D C -0.349 175.952 176.300 0.000 0.000 1.180 9 D CA 0.491 54.493 54.000 0.002 0.000 0.895 9 D CB 0.779 41.570 40.800 -0.016 0.000 1.192 9 D HN 0.139 nan 8.370 nan 0.000 0.438 10 D N -0.032 120.373 120.400 0.009 0.000 2.819 10 D HA 0.437 5.077 4.640 -0.000 0.000 0.232 10 D C -1.168 175.146 176.300 0.023 0.000 1.160 10 D CA -0.615 53.392 54.000 0.012 0.000 0.858 10 D CB 2.151 42.954 40.800 0.005 0.000 1.610 10 D HN 0.090 nan 8.370 nan 0.000 0.481 11 L N 1.795 123.039 121.223 0.035 0.000 2.362 11 L HA 0.722 5.061 4.340 -0.000 0.000 0.275 11 L C -1.610 175.300 176.870 0.068 0.000 0.998 11 L CA -0.759 54.121 54.840 0.067 0.000 0.820 11 L CB 1.841 43.959 42.059 0.099 0.000 1.270 11 L HN 0.208 nan 8.230 nan 0.000 0.415 12 V N 4.875 124.836 119.914 0.078 0.000 2.777 12 V HA 0.498 4.618 4.120 -0.000 0.000 0.306 12 V C -0.573 175.560 176.094 0.065 0.000 1.112 12 V CA -0.807 61.526 62.300 0.055 0.000 0.917 12 V CB 2.115 33.954 31.823 0.027 0.000 1.018 12 V HN 0.792 nan 8.190 nan 0.000 0.426 13 K N 7.036 127.467 120.400 0.050 0.000 2.489 13 K HA 0.291 4.611 4.320 -0.000 0.000 0.278 13 K C -2.537 174.084 176.600 0.036 0.000 1.000 13 K CA -1.055 55.258 56.287 0.043 0.000 1.012 13 K CB 0.324 32.840 32.500 0.027 0.000 0.903 13 K HN 0.428 nan 8.250 nan 0.000 0.485 14 P HA -0.007 nan 4.420 nan 0.000 0.265 14 P C 0.407 177.719 177.300 0.020 0.000 1.187 14 P CA 0.753 63.873 63.100 0.032 0.000 0.766 14 P CB 0.579 32.297 31.700 0.029 0.000 0.820 15 G N 0.863 109.674 108.800 0.018 0.000 2.162 15 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.260 15 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.260 15 G C 0.465 175.367 174.900 0.003 0.000 0.976 15 G CA 0.163 45.269 45.100 0.010 0.000 0.655 15 G HN 0.857 nan 8.290 nan 0.000 0.533 16 A N -0.614 122.208 122.820 0.004 0.000 2.274 16 A HA 0.937 5.257 4.320 -0.000 0.000 0.297 16 A C 0.724 178.299 177.584 -0.015 0.000 1.191 16 A CA 0.839 52.873 52.037 -0.005 0.000 0.889 16 A CB 1.135 20.135 19.000 -0.001 0.000 1.294 16 A HN 1.803 nan 8.150 nan 0.000 0.506 17 S N -2.049 113.635 115.700 -0.027 0.000 2.677 17 S HA 0.732 5.202 4.470 -0.000 0.000 0.304 17 S C -1.225 173.340 174.600 -0.058 0.000 1.108 17 S CA -0.232 57.940 58.200 -0.047 0.000 0.944 17 S CB 1.515 64.684 63.200 -0.052 0.000 1.127 17 S HN 1.905 nan 8.310 nan 0.000 0.511 18 V N 1.820 121.681 119.914 -0.088 0.000 3.000 18 V HA 0.598 4.718 4.120 -0.000 0.000 0.300 18 V C -1.619 174.396 176.094 -0.132 0.000 1.251 18 V CA -0.705 61.537 62.300 -0.096 0.000 0.972 18 V CB 2.213 33.983 31.823 -0.088 0.000 1.065 18 V HN 1.021 nan 8.190 nan 0.000 0.431 19 K N 6.312 126.646 120.400 -0.110 0.000 2.449 19 K HA 0.604 4.924 4.320 -0.000 0.000 0.257 19 K C -1.124 175.443 176.600 -0.056 0.000 0.989 19 K CA -0.572 55.647 56.287 -0.113 0.000 0.916 19 K CB 0.976 33.404 32.500 -0.121 0.000 1.136 19 K HN 0.689 nan 8.250 nan 0.000 0.439 20 L N 2.490 123.654 121.223 -0.099 0.000 2.399 20 L HA 0.395 4.735 4.340 -0.000 0.000 0.266 20 L C 0.484 177.442 176.870 0.148 0.000 1.114 20 L CA -0.536 54.296 54.840 -0.013 0.000 0.804 20 L CB 1.463 43.456 42.059 -0.110 0.000 1.146 20 L HN 0.702 nan 8.230 nan 0.000 0.451 21 S N 0.142 115.982 115.700 0.233 0.000 2.704 21 S HA 0.708 5.178 4.470 -0.000 0.000 0.296 21 S C -0.929 173.799 174.600 0.213 0.000 1.138 21 S CA -0.830 57.505 58.200 0.226 0.000 0.875 21 S CB 2.107 65.416 63.200 0.182 0.000 1.151 21 S HN 0.813 nan 8.310 nan 0.000 0.500 22 c N 1.607 120.242 118.600 0.058 0.000 3.029 22 c HA 0.582 5.152 4.570 -0.000 0.000 0.396 22 c C -1.028 172.994 174.090 -0.114 0.000 1.072 22 c CA -0.445 55.888 56.329 0.007 0.000 1.269 22 c CB -0.223 42.265 42.510 -0.036 0.000 1.684 22 c HN 1.078 nan 8.230 nan 0.000 0.510 23 K N 3.962 124.286 120.400 -0.126 0.000 2.156 23 K HA 0.792 5.112 4.320 -0.000 0.000 0.271 23 K C -0.084 176.403 176.600 -0.188 0.000 0.995 23 K CA -0.033 56.126 56.287 -0.213 0.000 0.890 23 K CB 1.521 33.922 32.500 -0.166 0.000 1.073 23 K HN 0.892 nan 8.250 nan 0.000 0.454 24 A N 2.191 124.828 122.820 -0.304 0.000 2.337 24 A HA 0.633 4.953 4.320 -0.000 0.000 0.329 24 A C -1.007 176.421 177.584 -0.260 0.000 1.146 24 A CA -0.582 51.336 52.037 -0.198 0.000 0.800 24 A CB 1.186 20.111 19.000 -0.124 0.000 1.220 24 A HN 0.760 nan 8.150 nan 0.000 0.472 25 S N 0.092 115.701 115.700 -0.152 0.000 2.550 25 S HA 0.717 5.187 4.470 -0.000 0.000 0.270 25 S C 0.210 174.771 174.600 -0.065 0.000 1.145 25 S CA 0.140 58.245 58.200 -0.159 0.000 0.852 25 S CB 1.183 64.317 63.200 -0.111 0.000 1.119 25 S HN 2.647 nan 8.310 nan 0.000 0.465 26 G N 0.521 109.279 108.800 -0.070 0.000 2.130 26 G HA2 0.002 3.962 3.960 -0.000 0.000 0.216 26 G HA3 0.002 3.962 3.960 -0.000 0.000 0.216 26 G C -0.354 174.619 174.900 0.121 0.000 0.999 26 G CA 0.740 45.843 45.100 0.005 0.000 0.686 26 G HN 2.206 nan 8.290 nan 0.000 0.515 27 Y N -3.321 116.938 120.300 -0.069 0.000 2.925 27 Y HA 0.663 5.213 4.550 -0.000 0.000 0.349 27 Y C -0.205 175.721 175.900 0.043 0.000 1.342 27 Y CA -0.812 57.269 58.100 -0.031 0.000 1.093 27 Y CB 0.140 38.531 38.460 -0.115 0.000 1.571 27 Y HN 0.206 nan 8.280 nan 0.000 0.438 28 T N 3.197 117.857 114.554 0.177 0.000 2.723 28 T HA 0.163 4.513 4.350 -0.000 0.000 0.297 28 T C 0.470 175.187 174.700 0.028 0.000 0.925 28 T CA -0.215 61.923 62.100 0.063 0.000 1.030 28 T CB 0.140 69.094 68.868 0.144 0.000 0.905 28 T HN 0.655 nan 8.240 nan 0.000 0.502 29 F N 3.456 123.205 119.950 -0.336 0.000 2.091 29 F HA -0.245 4.282 4.527 0.000 0.000 0.299 29 F C 2.611 178.411 175.800 -0.001 0.000 1.103 29 F CA 1.722 59.538 58.000 -0.305 0.000 1.228 29 F CB -0.064 38.784 39.000 -0.254 0.000 0.984 29 F HN 0.636 nan 8.300 nan 0.000 0.477 30 T N -4.015 110.459 114.554 -0.134 0.000 3.113 30 T HA -0.070 4.279 4.350 -0.000 0.000 0.263 30 T C 1.479 176.056 174.700 -0.205 0.000 1.143 30 T CA 1.306 63.250 62.100 -0.260 0.000 1.090 30 T CB -0.442 68.349 68.868 -0.128 0.000 0.922 30 T HN 0.187 nan 8.240 nan 0.000 0.521 31 T N 0.617 115.147 114.554 -0.039 0.000 3.081 31 T HA 0.288 4.637 4.350 -0.000 0.000 0.250 31 T C -0.684 173.844 174.700 -0.287 0.000 1.100 31 T CA 0.149 62.187 62.100 -0.102 0.000 1.038 31 T CB -0.146 68.764 68.868 0.070 0.000 0.962 31 T HN 0.527 nan 8.240 nan 0.000 0.516 32 Y N -0.872 119.381 120.300 -0.078 0.000 2.524 32 Y HA 0.472 5.022 4.550 -0.000 0.000 0.347 32 Y C -0.657 175.184 175.900 -0.099 0.000 1.005 32 Y CA -1.866 56.209 58.100 -0.043 0.000 1.025 32 Y CB 1.178 39.638 38.460 -0.000 0.000 1.275 32 Y HN -0.051 nan 8.280 nan 0.000 0.460 33 Y N 2.500 122.857 120.300 0.095 0.000 2.480 33 Y HA 0.158 4.708 4.550 -0.000 0.000 0.338 33 Y C 0.145 176.070 175.900 0.041 0.000 1.220 33 Y CA 0.230 58.364 58.100 0.056 0.000 1.430 33 Y CB 0.427 38.962 38.460 0.125 0.000 1.311 33 Y HN 0.243 nan 8.280 nan 0.000 0.575 34 I N 3.373 124.036 120.570 0.156 0.000 2.377 34 I HA 0.199 4.369 4.170 -0.000 0.000 0.293 34 I C -0.670 175.462 176.117 0.024 0.000 0.987 34 I CA -0.727 60.590 61.300 0.028 0.000 1.185 34 I CB 1.348 39.337 38.000 -0.019 0.000 1.341 34 I HN 0.680 nan 8.210 nan 0.000 0.455 35 N N 4.938 123.562 118.700 -0.126 0.000 2.361 35 N HA 0.498 5.238 4.740 -0.000 0.000 0.302 35 N C -1.550 173.769 175.510 -0.317 0.000 1.074 35 N CA -0.362 52.640 53.050 -0.081 0.000 0.850 35 N CB 1.487 40.005 38.487 0.051 0.000 1.228 35 N HN 0.340 nan 8.380 nan 0.000 0.491 36 W N 1.788 122.974 121.300 -0.190 0.000 2.632 36 W HA 0.627 5.287 4.660 -0.000 0.000 0.328 36 W C -0.487 175.898 176.519 -0.222 0.000 1.044 36 W CA -0.554 56.696 57.345 -0.158 0.000 1.225 36 W CB 1.042 30.401 29.460 -0.168 0.000 1.396 36 W HN 0.143 nan 8.180 nan 0.000 0.499 37 M N 2.821 122.586 119.600 0.275 0.000 2.690 37 M HA 0.564 5.044 4.480 -0.000 0.000 0.302 37 M C -0.379 176.096 176.300 0.292 0.000 1.234 37 M CA -0.928 54.527 55.300 0.258 0.000 0.853 37 M CB 2.643 35.479 32.600 0.393 0.000 1.748 37 M HN 0.418 nan 8.290 nan 0.000 0.469 38 R N 0.915 121.511 120.500 0.160 0.000 2.686 38 R HA 0.626 4.966 4.340 -0.000 0.000 0.286 38 R C -1.525 174.800 176.300 0.041 0.000 0.969 38 R CA -0.783 55.281 56.100 -0.061 0.000 0.898 38 R CB 1.747 31.858 30.300 -0.314 0.000 1.183 38 R HN 0.734 nan 8.270 nan 0.000 0.456 39 Q N 3.286 123.063 119.800 -0.038 0.000 2.363 39 Q HA 0.320 4.660 4.340 -0.000 0.000 0.265 39 Q C -0.835 175.137 176.000 -0.046 0.000 1.032 39 Q CA -0.744 55.089 55.803 0.051 0.000 0.746 39 Q CB 1.433 30.298 28.738 0.213 0.000 1.237 39 Q HN 0.573 nan 8.270 nan 0.000 0.475 40 R N 3.075 123.568 120.500 -0.012 0.000 2.738 40 R HA 0.206 4.546 4.340 -0.000 0.000 0.268 40 R C -2.242 174.069 176.300 0.019 0.000 1.062 40 R CA -1.546 54.551 56.100 -0.004 0.000 1.158 40 R CB -0.026 30.290 30.300 0.027 0.000 1.046 40 R HN 0.437 nan 8.270 nan 0.000 0.493 41 P HA -0.057 nan 4.420 nan 0.000 0.258 41 P C -0.157 177.166 177.300 0.039 0.000 1.187 41 P CA 1.062 64.183 63.100 0.034 0.000 0.767 41 P CB 0.319 32.046 31.700 0.045 0.000 0.770 42 G N 3.091 111.914 108.800 0.039 0.000 2.372 42 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.297 42 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.297 42 G C 0.549 175.473 174.900 0.039 0.000 1.005 42 G CA 0.117 45.240 45.100 0.038 0.000 1.173 42 G HN 0.492 nan 8.290 nan 0.000 0.511 43 Q N -1.130 118.697 119.800 0.045 0.000 2.237 43 Q HA 0.475 4.815 4.340 -0.000 0.000 0.254 43 Q C 1.310 177.344 176.000 0.057 0.000 0.771 43 Q CA 1.906 57.739 55.803 0.049 0.000 0.958 43 Q CB 0.836 29.605 28.738 0.052 0.000 1.202 43 Q HN 2.210 nan 8.270 nan 0.000 0.492 44 G N 0.249 109.087 108.800 0.063 0.000 2.707 44 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.686 44 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.686 44 G C -1.170 173.793 174.900 0.106 0.000 1.315 44 G CA -0.468 44.674 45.100 0.070 0.000 0.832 44 G HN 0.116 nan 8.290 nan 0.000 0.573 45 L N 0.607 121.901 121.223 0.119 0.000 2.305 45 L HA 0.560 4.900 4.340 -0.000 0.000 0.281 45 L C 0.647 177.640 176.870 0.205 0.000 1.085 45 L CA -0.396 54.551 54.840 0.178 0.000 0.813 45 L CB 1.185 43.352 42.059 0.178 0.000 1.157 45 L HN 0.613 nan 8.230 nan 0.000 0.436 46 E N 1.785 122.130 120.200 0.242 0.000 2.183 46 E HA 0.240 4.590 4.350 -0.000 0.000 0.271 46 E C -1.475 175.340 176.600 0.358 0.000 0.919 46 E CA -0.674 55.906 56.400 0.300 0.000 0.781 46 E CB 2.134 32.026 29.700 0.320 0.000 1.140 46 E HN 0.409 nan 8.360 nan 0.000 0.402 47 W N 4.188 125.606 121.300 0.196 0.000 2.365 47 W HA 0.354 5.014 4.660 0.000 0.000 0.316 47 W C -0.145 176.461 176.519 0.145 0.000 1.164 47 W CA -0.230 57.212 57.345 0.162 0.000 1.204 47 W CB 0.550 30.093 29.460 0.138 0.000 1.213 47 W HN 0.604 nan 8.180 nan 0.000 0.539 48 I N 3.680 123.892 120.570 -0.596 0.000 2.947 48 I HA 0.428 4.598 4.170 -0.000 0.000 0.263 48 I C 1.211 176.734 176.117 -0.990 0.000 1.130 48 I CA 0.550 61.375 61.300 -0.791 0.000 1.448 48 I CB -0.098 37.395 38.000 -0.844 0.000 1.222 48 I HN 0.542 nan 8.210 nan 0.000 0.453 49 G N 1.186 109.039 108.800 -1.579 0.000 2.328 49 G HA2 0.423 4.383 3.960 -0.000 0.000 0.295 49 G HA3 0.423 4.383 3.960 -0.000 0.000 0.295 49 G C -1.588 173.002 174.900 -0.517 0.000 1.413 49 G CA -0.852 43.569 45.100 -1.131 0.000 0.817 49 G HN 0.180 nan 8.290 nan 0.000 0.546 50 R N -0.595 119.938 120.500 0.055 0.000 2.855 50 R HA 0.876 5.216 4.340 -0.000 0.000 0.266 50 R C -1.098 175.381 176.300 0.298 0.000 1.034 50 R CA -0.863 55.407 56.100 0.282 0.000 0.944 50 R CB 2.093 32.660 30.300 0.445 0.000 1.219 50 R HN 0.683 nan 8.270 nan 0.000 0.474 51 I N -0.639 120.129 120.570 0.330 0.000 3.939 51 I HA 0.503 4.673 4.170 -0.000 0.000 0.268 51 I C -2.356 173.798 176.117 0.062 0.000 1.087 51 I CA -2.267 59.138 61.300 0.175 0.000 1.350 51 I CB 2.231 40.312 38.000 0.135 0.000 1.285 51 I HN 0.547 nan 8.210 nan 0.000 0.417 52 P HA 0.333 nan 4.420 nan 0.000 0.474 52 P C 0.436 177.576 177.300 -0.267 0.000 1.161 52 P CA 0.657 63.525 63.100 -0.387 0.000 1.921 52 P CB 1.124 32.280 31.700 -0.906 0.000 1.367 53 A N 0.759 123.414 122.820 -0.274 0.000 1.930 53 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 53 A C 2.070 179.577 177.584 -0.128 0.000 1.175 53 A CA 2.581 54.511 52.037 -0.178 0.000 0.627 53 A CB -1.191 17.696 19.000 -0.188 0.000 0.815 53 A HN 0.289 nan 8.150 nan 0.000 0.443 54 S N -3.540 112.074 115.700 -0.144 0.000 2.506 54 S HA 0.422 4.892 4.470 -0.000 0.000 0.219 54 S C 1.481 176.033 174.600 -0.079 0.000 1.031 54 S CA 1.133 59.275 58.200 -0.098 0.000 0.911 54 S CB 0.219 63.360 63.200 -0.098 0.000 0.812 54 S HN 1.871 nan 8.310 nan 0.000 0.497 55 G N 1.843 110.586 108.800 -0.094 0.000 2.179 55 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 55 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 55 G C 0.309 175.161 174.900 -0.080 0.000 0.977 55 G CA 0.502 45.565 45.100 -0.063 0.000 0.641 55 G HN 1.332 nan 8.290 nan 0.000 0.533 56 T N 0.082 114.566 114.554 -0.117 0.000 2.918 56 T HA 0.598 4.948 4.350 -0.000 0.000 0.302 56 T C 0.325 174.887 174.700 -0.231 0.000 1.045 56 T CA 1.001 63.003 62.100 -0.163 0.000 1.114 56 T CB 1.567 70.338 68.868 -0.161 0.000 0.965 56 T HN 1.320 nan 8.240 nan 0.000 0.540 57 T N 0.961 115.329 114.554 -0.309 0.000 2.903 57 T HA 0.608 4.958 4.350 -0.000 0.000 0.299 57 T C -1.405 173.057 174.700 -0.398 0.000 1.093 57 T CA -0.897 61.057 62.100 -0.244 0.000 1.002 57 T CB 1.034 69.863 68.868 -0.066 0.000 1.127 57 T HN 0.697 nan 8.240 nan 0.000 0.488 58 Y N 0.022 120.446 120.300 0.207 0.000 2.409 58 Y HA 0.679 5.229 4.550 0.000 0.000 0.343 58 Y C 0.248 176.281 175.900 0.222 0.000 0.973 58 Y CA -0.941 57.293 58.100 0.222 0.000 1.064 58 Y CB 2.648 41.264 38.460 0.260 0.000 1.207 58 Y HN 0.746 nan 8.280 nan 0.000 0.452 59 S N 0.839 116.747 115.700 0.346 0.000 2.541 59 S HA 0.312 4.782 4.470 -0.000 0.000 0.280 59 S C -0.685 174.115 174.600 0.333 0.000 1.112 59 S CA -0.962 57.370 58.200 0.221 0.000 0.925 59 S CB 1.845 65.125 63.200 0.132 0.000 1.067 59 S HN 0.591 nan 8.310 nan 0.000 0.479 60 S N 1.508 117.433 115.700 0.374 0.000 2.563 60 S HA -0.020 4.450 4.470 -0.000 0.000 0.294 60 S C 1.603 176.391 174.600 0.314 0.000 1.279 60 S CA -0.004 58.469 58.200 0.454 0.000 1.069 60 S CB 0.190 63.758 63.200 0.612 0.000 0.828 60 S HN 0.831 nan 8.310 nan 0.000 0.497 61 E N 4.994 125.327 120.200 0.222 0.000 2.118 61 E HA -0.288 4.062 4.350 -0.000 0.000 0.195 61 E C 1.850 178.497 176.600 0.079 0.000 0.992 61 E CA 1.789 58.272 56.400 0.138 0.000 0.804 61 E CB -0.435 29.325 29.700 0.100 0.000 0.741 61 E HN 0.922 nan 8.360 nan 0.000 0.458 62 M N -0.841 118.773 119.600 0.024 0.000 2.358 62 M HA -0.006 4.474 4.480 -0.000 0.000 0.264 62 M C 1.080 177.214 176.300 -0.278 0.000 1.064 62 M CA 1.477 56.681 55.300 -0.160 0.000 1.093 62 M CB -0.280 32.155 32.600 -0.275 0.000 1.401 62 M HN 0.038 nan 8.290 nan 0.000 0.440 63 F N 0.056 120.040 119.950 0.058 0.000 2.717 63 F HA 0.246 4.772 4.527 -0.000 0.000 0.295 63 F C 1.971 177.781 175.800 0.015 0.000 1.117 63 F CA -0.123 57.896 58.000 0.033 0.000 1.361 63 F CB 0.002 39.013 39.000 0.019 0.000 1.112 63 F HN -0.021 nan 8.300 nan 0.000 0.594 64 K N 1.174 121.681 120.400 0.177 0.000 2.097 64 K HA -0.250 4.069 4.320 -0.000 0.000 0.214 64 K C 1.567 178.212 176.600 0.075 0.000 1.052 64 K CA 2.240 58.593 56.287 0.111 0.000 0.932 64 K CB -0.586 31.966 32.500 0.087 0.000 0.716 64 K HN 0.380 nan 8.250 nan 0.000 0.455 65 D N -0.665 119.771 120.400 0.060 0.000 2.249 65 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 65 D C 1.319 177.645 176.300 0.043 0.000 0.962 65 D CA 0.804 54.827 54.000 0.038 0.000 0.860 65 D CB -0.073 40.740 40.800 0.022 0.000 0.955 65 D HN 0.025 nan 8.370 nan 0.000 0.505 66 K N 0.763 121.212 120.400 0.082 0.000 2.007 66 K HA 0.191 4.511 4.320 -0.000 0.000 0.206 66 K C 0.977 177.610 176.600 0.055 0.000 1.047 66 K CA 0.890 57.237 56.287 0.099 0.000 0.937 66 K CB -0.159 32.476 32.500 0.225 0.000 0.718 66 K HN 0.239 nan 8.250 nan 0.000 0.438 67 A N 1.364 124.226 122.820 0.070 0.000 2.337 67 A HA 0.522 4.842 4.320 -0.000 0.000 0.329 67 A C -0.637 176.900 177.584 -0.078 0.000 1.146 67 A CA -0.498 51.501 52.037 -0.063 0.000 0.800 67 A CB 1.072 19.983 19.000 -0.148 0.000 1.220 67 A HN 0.236 nan 8.150 nan 0.000 0.472 68 T N 0.856 115.332 114.554 -0.130 0.000 2.949 68 T HA 0.584 4.934 4.350 -0.000 0.000 0.300 68 T C -0.535 174.089 174.700 -0.127 0.000 0.988 68 T CA -0.477 61.564 62.100 -0.097 0.000 0.993 68 T CB 0.345 69.176 68.868 -0.061 0.000 0.984 68 T HN 0.469 nan 8.240 nan 0.000 0.442 69 L N 3.875 125.039 121.223 -0.098 0.000 2.326 69 L HA 0.735 5.075 4.340 -0.000 0.000 0.278 69 L C 0.789 177.677 176.870 0.029 0.000 1.092 69 L CA -0.607 54.197 54.840 -0.060 0.000 0.810 69 L CB 1.072 43.136 42.059 0.009 0.000 1.153 69 L HN 1.009 nan 8.230 nan 0.000 0.439 70 T N -0.301 114.317 114.554 0.106 0.000 2.816 70 T HA 0.748 5.098 4.350 -0.000 0.000 0.299 70 T C -0.595 174.250 174.700 0.241 0.000 1.230 70 T CA -0.749 61.442 62.100 0.152 0.000 1.007 70 T CB 2.043 70.995 68.868 0.140 0.000 1.289 70 T HN 0.483 nan 8.240 nan 0.000 0.508 71 V N -1.574 118.475 119.914 0.226 0.000 3.078 71 V HA 0.870 4.990 4.120 -0.000 0.000 0.311 71 V C -1.743 174.515 176.094 0.272 0.000 1.138 71 V CA -0.912 61.546 62.300 0.263 0.000 1.007 71 V CB 1.972 33.948 31.823 0.255 0.000 1.045 71 V HN 1.081 nan 8.190 nan 0.000 0.432 72 D N 1.837 122.395 120.400 0.263 0.000 2.453 72 D HA 0.417 5.057 4.640 -0.000 0.000 0.238 72 D C 1.178 177.564 176.300 0.144 0.000 1.088 72 D CA 0.389 54.512 54.000 0.205 0.000 0.854 72 D CB 2.082 43.036 40.800 0.257 0.000 1.076 72 D HN 0.919 nan 8.370 nan 0.000 0.533 73 T N 0.265 114.922 114.554 0.170 0.000 2.867 73 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 73 T C 1.712 176.450 174.700 0.063 0.000 1.057 73 T CA 1.162 63.380 62.100 0.197 0.000 1.136 73 T CB -0.191 68.770 68.868 0.155 0.000 0.874 73 T HN 0.210 nan 8.240 nan 0.000 0.466 74 S N 2.660 118.381 115.700 0.034 0.000 2.374 74 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 74 S C 2.080 176.651 174.600 -0.049 0.000 1.037 74 S CA 1.508 59.706 58.200 -0.003 0.000 1.024 74 S CB -0.568 62.639 63.200 0.010 0.000 0.861 74 S HN 0.843 nan 8.310 nan 0.000 0.456 75 S N 1.032 116.691 115.700 -0.068 0.000 2.583 75 S HA 0.234 4.703 4.470 -0.000 0.000 0.239 75 S C 0.017 174.447 174.600 -0.283 0.000 0.966 75 S CA -0.624 57.503 58.200 -0.122 0.000 0.973 75 S CB -0.459 62.707 63.200 -0.056 0.000 0.794 75 S HN 0.314 nan 8.310 nan 0.000 0.463 76 N N 1.973 120.437 118.700 -0.394 0.000 2.722 76 N HA -0.132 4.608 4.740 -0.000 0.000 0.274 76 N C -0.918 173.855 175.510 -1.228 0.000 0.987 76 N CA 1.271 53.761 53.050 -0.932 0.000 0.817 76 N CB -1.285 36.779 38.487 -0.705 0.000 0.921 76 N HN 0.554 nan 8.380 nan 0.000 0.565 77 T N -0.376 113.620 114.554 -0.930 0.000 2.952 77 T HA 0.691 5.041 4.350 -0.000 0.000 0.305 77 T C -0.384 174.075 174.700 -0.403 0.000 1.064 77 T CA -0.498 61.217 62.100 -0.642 0.000 1.008 77 T CB 2.127 70.677 68.868 -0.530 0.000 1.078 77 T HN 0.332 nan 8.240 nan 0.000 0.459 78 A N 2.768 125.453 122.820 -0.226 0.000 2.330 78 A HA 0.843 5.163 4.320 -0.000 0.000 0.327 78 A C -1.486 176.037 177.584 -0.102 0.000 1.155 78 A CA -0.590 51.465 52.037 0.030 0.000 0.803 78 A CB 0.562 19.760 19.000 0.331 0.000 1.208 78 A HN 0.811 nan 8.150 nan 0.000 0.477 79 Y N 0.906 121.360 120.300 0.258 0.000 2.487 79 Y HA 0.674 5.224 4.550 -0.000 0.000 0.337 79 Y C 0.074 175.915 175.900 -0.099 0.000 1.076 79 Y CA -0.674 57.489 58.100 0.106 0.000 1.115 79 Y CB 1.964 40.431 38.460 0.012 0.000 1.235 79 Y HN 0.693 nan 8.280 nan 0.000 0.468 80 I N 1.790 122.177 120.570 -0.305 0.000 2.646 80 I HA 0.484 4.654 4.170 -0.000 0.000 0.299 80 I C -1.351 174.527 176.117 -0.398 0.000 1.036 80 I CA -0.651 60.267 61.300 -0.636 0.000 1.074 80 I CB 2.060 39.189 38.000 -1.452 0.000 1.258 80 I HN 0.753 nan 8.210 nan 0.000 0.430 81 Q N 6.480 126.089 119.800 -0.318 0.000 2.413 81 Q HA 0.800 5.140 4.340 -0.000 0.000 0.276 81 Q C -2.089 173.777 176.000 -0.224 0.000 1.099 81 Q CA -0.715 54.949 55.803 -0.231 0.000 0.814 81 Q CB 2.288 30.934 28.738 -0.152 0.000 1.379 81 Q HN 0.732 nan 8.270 nan 0.000 0.436 82 L N 1.800 123.033 121.223 0.016 0.000 2.735 82 L HA 0.367 4.707 4.340 -0.000 0.000 0.258 82 L C -1.150 175.745 176.870 0.040 0.000 0.920 82 L CA -0.606 54.253 54.840 0.032 0.000 0.958 82 L CB 2.196 44.272 42.059 0.027 0.000 1.499 82 L HN 0.825 nan 8.230 nan 0.000 0.441 83 S N 0.261 115.993 115.700 0.053 0.000 2.689 83 S HA 0.422 4.891 4.470 -0.000 0.000 0.306 83 S C 0.900 175.541 174.600 0.069 0.000 1.104 83 S CA 0.106 58.337 58.200 0.052 0.000 0.973 83 S CB 1.989 65.214 63.200 0.041 0.000 1.121 83 S HN 0.573 nan 8.310 nan 0.000 0.523 84 S N 0.586 116.324 115.700 0.063 0.000 2.389 84 S HA -0.171 4.299 4.470 -0.000 0.000 0.231 84 S C 1.649 176.295 174.600 0.077 0.000 1.052 84 S CA 1.859 60.102 58.200 0.072 0.000 1.053 84 S CB -0.888 62.347 63.200 0.058 0.000 0.886 84 S HN 0.742 nan 8.310 nan 0.000 0.456 85 E N 0.827 121.067 120.200 0.067 0.000 2.284 85 E HA -0.155 4.195 4.350 -0.000 0.000 0.200 85 E C 1.027 177.689 176.600 0.103 0.000 1.008 85 E CA 1.036 57.478 56.400 0.070 0.000 0.829 85 E CB -0.373 29.358 29.700 0.052 0.000 0.744 85 E HN 0.656 nan 8.360 nan 0.000 0.491 86 D N 0.160 120.638 120.400 0.131 0.000 2.339 86 D HA 0.038 4.678 4.640 -0.000 0.000 0.217 86 D C -0.103 176.333 176.300 0.226 0.000 1.050 86 D CA 0.125 54.251 54.000 0.209 0.000 0.856 86 D CB 0.326 41.246 40.800 0.200 0.000 0.922 86 D HN -0.138 nan 8.370 nan 0.000 0.518 87 S N 0.756 116.542 115.700 0.144 0.000 2.448 87 S HA 0.567 5.037 4.470 -0.000 0.000 0.279 87 S C 0.171 174.805 174.600 0.058 0.000 1.195 87 S CA -0.385 57.890 58.200 0.126 0.000 1.051 87 S CB 1.225 64.488 63.200 0.105 0.000 0.948 87 S HN 0.344 nan 8.310 nan 0.000 0.493 88 A N 3.227 126.055 122.820 0.013 0.000 2.483 88 A HA 0.630 4.950 4.320 -0.000 0.000 0.294 88 A C -1.325 176.120 177.584 -0.232 0.000 1.077 88 A CA -0.689 51.251 52.037 -0.161 0.000 0.633 88 A CB 0.530 19.336 19.000 -0.324 0.000 1.318 88 A HN 0.493 nan 8.150 nan 0.000 0.455 89 V N 0.760 120.494 119.914 -0.301 0.000 2.465 89 V HA 0.432 4.552 4.120 -0.000 0.000 0.279 89 V C -1.086 174.654 176.094 -0.590 0.000 1.045 89 V CA 0.068 62.147 62.300 -0.370 0.000 0.938 89 V CB 0.709 32.273 31.823 -0.432 0.000 0.986 89 V HN 0.647 nan 8.190 nan 0.000 0.467 90 Y N 4.283 124.429 120.300 -0.256 0.000 2.331 90 Y HA 0.601 5.151 4.550 -0.000 0.000 0.338 90 Y C -0.238 175.622 175.900 -0.066 0.000 0.992 90 Y CA -0.397 57.666 58.100 -0.061 0.000 1.121 90 Y CB 1.423 39.908 38.460 0.042 0.000 1.184 90 Y HN 0.495 nan 8.280 nan 0.000 0.469 91 F N 2.693 122.882 119.950 0.398 0.000 2.469 91 F HA 0.573 5.100 4.527 -0.000 0.000 0.332 91 F C 0.013 175.859 175.800 0.076 0.000 1.103 91 F CA -1.027 57.153 58.000 0.300 0.000 0.979 91 F CB 1.213 40.468 39.000 0.424 0.000 1.137 91 F HN 0.504 nan 8.300 nan 0.000 0.463 92 c N 1.559 120.102 118.600 -0.094 0.000 2.435 92 c HA 1.010 5.579 4.570 -0.000 0.000 0.333 92 c C -0.368 173.457 174.090 -0.441 0.000 1.202 92 c CA -0.666 55.238 56.329 -0.709 0.000 1.830 92 c CB 0.415 42.125 42.510 -1.334 0.000 2.326 92 c HN 1.088 nan 8.230 nan 0.000 0.507 93 A N 2.877 125.343 122.820 -0.591 0.000 2.574 93 A HA 0.799 5.118 4.320 -0.000 0.000 0.297 93 A C -0.774 176.553 177.584 -0.428 0.000 1.062 93 A CA -0.624 51.004 52.037 -0.681 0.000 0.686 93 A CB 1.155 19.233 19.000 -1.536 0.000 1.285 93 A HN 1.055 nan 8.150 nan 0.000 0.403 94 R N 0.917 121.247 120.500 -0.284 0.000 2.410 94 R HA 0.622 4.961 4.340 -0.000 0.000 0.288 94 R C -0.169 176.061 176.300 -0.117 0.000 1.051 94 R CA 0.098 56.112 56.100 -0.144 0.000 1.021 94 R CB 1.100 31.298 30.300 -0.170 0.000 1.032 94 R HN 0.977 nan 8.270 nan 0.000 0.481 95 A N 3.504 126.341 122.820 0.027 0.000 2.288 95 A HA 0.194 4.514 4.320 -0.000 0.000 0.320 95 A C -0.745 176.986 177.584 0.245 0.000 1.217 95 A CA -0.738 51.359 52.037 0.100 0.000 0.840 95 A CB 1.100 20.189 19.000 0.147 0.000 1.179 95 A HN 0.789 nan 8.150 nan 0.000 0.504 96 D N 0.316 120.826 120.400 0.183 0.000 2.361 96 D HA 0.308 4.948 4.640 -0.000 0.000 0.239 96 D C -1.034 175.467 176.300 0.335 0.000 1.200 96 D CA 0.851 55.028 54.000 0.295 0.000 0.915 96 D CB 0.275 41.164 40.800 0.148 0.000 1.170 96 D HN 0.434 nan 8.370 nan 0.000 0.444 97 Y N 0.128 120.542 120.300 0.191 0.000 2.492 97 Y HA 0.533 5.083 4.550 -0.000 0.000 0.346 97 Y C 0.236 176.176 175.900 0.066 0.000 0.997 97 Y CA 0.595 58.745 58.100 0.084 0.000 1.025 97 Y CB 1.858 40.316 38.460 -0.003 0.000 1.263 97 Y HN 0.675 nan 8.280 nan 0.000 0.454 98 G N 2.778 111.394 108.800 -0.307 0.000 2.423 98 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.684 98 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.684 98 G C -0.681 174.197 174.900 -0.036 0.000 1.309 98 G CA -0.660 44.379 45.100 -0.101 0.000 0.950 98 G HN 0.823 nan 8.290 nan 0.000 0.587 99 F N 0.954 120.845 119.950 -0.097 0.000 2.423 99 F HA -0.014 4.512 4.527 -0.001 0.000 0.287 99 F C 1.850 177.621 175.800 -0.048 0.000 1.333 99 F CA 0.971 58.931 58.000 -0.065 0.000 1.514 99 F CB -0.621 38.359 39.000 -0.034 0.000 1.124 99 F HN 0.319 nan 8.300 nan 0.000 0.647 100 M N 1.621 121.210 119.600 -0.018 0.000 2.618 100 M HA 0.021 4.501 4.480 -0.000 0.000 0.322 100 M C 1.067 177.333 176.300 -0.058 0.000 1.471 100 M CA -0.040 55.189 55.300 -0.117 0.000 1.450 100 M CB 0.037 32.494 32.600 -0.237 0.000 1.444 100 M HN 0.158 nan 8.290 nan 0.000 0.471 101 D N 1.190 121.513 120.400 -0.129 0.000 2.240 101 D HA -0.074 4.565 4.640 -0.000 0.000 0.206 101 D C -0.355 175.696 176.300 -0.415 0.000 0.963 101 D CA 1.121 54.967 54.000 -0.257 0.000 0.863 101 D CB 0.049 40.640 40.800 -0.348 0.000 0.973 101 D HN 0.356 nan 8.370 nan 0.000 0.501 102 Y N -1.196 119.062 120.300 -0.070 0.000 2.406 102 Y HA 0.453 5.003 4.550 -0.000 0.000 0.340 102 Y C -0.912 174.936 175.900 -0.088 0.000 0.975 102 Y CA -1.273 56.831 58.100 0.007 0.000 1.056 102 Y CB 1.454 39.863 38.460 -0.085 0.000 1.210 102 Y HN -0.216 nan 8.280 nan 0.000 0.448 103 W N 1.061 122.411 121.300 0.083 0.000 2.706 103 W HA 0.711 5.371 4.660 -0.000 0.000 0.346 103 W C 0.436 176.992 176.519 0.062 0.000 1.071 103 W CA -1.072 56.290 57.345 0.029 0.000 1.206 103 W CB 1.417 30.849 29.460 -0.047 0.000 1.413 103 W HN 0.696 nan 8.180 nan 0.000 0.542 104 G N 0.780 109.758 108.800 0.296 0.000 2.616 104 G HA2 0.145 4.105 3.960 -0.000 0.000 0.268 104 G HA3 0.145 4.105 3.960 -0.000 0.000 0.268 104 G C 0.390 175.511 174.900 0.368 0.000 1.213 104 G CA -0.303 44.952 45.100 0.258 0.000 0.926 104 G HN 0.431 nan 8.290 nan 0.000 0.523 105 Q N -0.421 119.539 119.800 0.267 0.000 2.311 105 Q HA 0.201 4.540 4.340 -0.000 0.000 0.203 105 Q C 1.292 177.487 176.000 0.325 0.000 0.954 105 Q CA 1.037 56.995 55.803 0.258 0.000 0.885 105 Q CB -0.014 28.811 28.738 0.145 0.000 0.963 105 Q HN 1.191 nan 8.270 nan 0.000 0.471 106 G N -0.369 108.579 108.800 0.247 0.000 2.484 106 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.685 106 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.685 106 G C -0.970 173.913 174.900 -0.028 0.000 1.294 106 G CA -0.608 44.444 45.100 -0.080 0.000 0.879 106 G HN -0.031 nan 8.290 nan 0.000 0.646 107 T N 1.037 115.569 114.554 -0.037 0.000 2.847 107 T HA 0.625 4.975 4.350 -0.000 0.000 0.291 107 T C 0.189 174.917 174.700 0.047 0.000 0.998 107 T CA -0.014 62.115 62.100 0.049 0.000 0.967 107 T CB 1.569 70.514 68.868 0.129 0.000 0.954 107 T HN 0.884 nan 8.240 nan 0.000 0.441 108 S N 2.493 118.202 115.700 0.016 0.000 2.523 108 S HA 0.562 5.032 4.470 -0.000 0.000 0.275 108 S C -0.293 174.353 174.600 0.076 0.000 1.281 108 S CA -0.475 57.739 58.200 0.024 0.000 1.050 108 S CB 0.260 63.449 63.200 -0.019 0.000 0.937 108 S HN 0.497 nan 8.310 nan 0.000 0.492 109 V N 4.621 124.620 119.914 0.141 0.000 2.443 109 V HA 0.489 4.609 4.120 -0.000 0.000 0.293 109 V C 0.176 176.343 176.094 0.122 0.000 1.021 109 V CA -0.740 61.644 62.300 0.139 0.000 0.848 109 V CB 1.770 33.709 31.823 0.194 0.000 0.998 109 V HN 0.915 nan 8.190 nan 0.000 0.424 110 T N 4.144 118.743 114.554 0.075 0.000 2.779 110 T HA 0.632 4.982 4.350 -0.000 0.000 0.280 110 T C -0.765 174.000 174.700 0.107 0.000 0.987 110 T CA -0.483 61.664 62.100 0.077 0.000 0.966 110 T CB 1.417 70.288 68.868 0.006 0.000 0.933 110 T HN 0.320 nan 8.240 nan 0.000 0.442 111 V N 4.797 124.786 119.914 0.125 0.000 2.277 111 V HA 0.662 4.782 4.120 -0.000 0.000 0.269 111 V C 0.284 176.463 176.094 0.140 0.000 1.036 111 V CA -0.415 61.955 62.300 0.117 0.000 0.821 111 V CB 0.310 32.192 31.823 0.098 0.000 1.052 111 V HN 1.016 nan 8.190 nan 0.000 0.462 112 S N 2.299 118.098 115.700 0.165 0.000 2.565 112 S HA 0.460 4.930 4.470 -0.000 0.000 0.269 112 S C 0.899 175.563 174.600 0.107 0.000 1.153 112 S CA -0.196 58.111 58.200 0.178 0.000 0.835 112 S CB 2.401 65.834 63.200 0.387 0.000 1.122 112 S HN 0.556 nan 8.310 nan 0.000 0.462 113 S N 1.608 117.318 115.700 0.017 0.000 2.335 113 S HA 0.212 4.681 4.470 -0.000 0.000 0.217 113 S C 1.175 175.706 174.600 -0.115 0.000 1.032 113 S CA 0.734 58.909 58.200 -0.041 0.000 0.985 113 S CB -0.688 62.475 63.200 -0.062 0.000 0.896 113 S HN 1.099 nan 8.310 nan 0.000 0.445 114 A N 2.395 125.026 122.820 -0.315 0.000 2.644 114 A HA 0.066 4.386 4.320 -0.000 0.000 0.230 114 A C 0.508 177.907 177.584 -0.310 0.000 1.080 114 A CA 0.596 52.288 52.037 -0.576 0.000 0.773 114 A CB -0.114 18.016 19.000 -1.449 0.000 1.007 114 A HN 0.588 nan 8.150 nan 0.000 0.512 115 K N 0.616 120.907 120.400 -0.182 0.000 3.262 115 K HA 0.459 4.779 4.320 -0.000 0.000 0.166 115 K C -0.589 176.078 176.600 0.112 0.000 1.091 115 K CA 0.035 56.342 56.287 0.034 0.000 0.798 115 K CB -0.175 32.330 32.500 0.009 0.000 0.953 115 K HN 0.772 nan 8.250 nan 0.000 0.588 116 T N 0.287 114.998 114.554 0.261 0.000 0.542 116 T HA -0.151 4.199 4.350 -0.000 0.000 0.774 116 T C 0.311 175.143 174.700 0.220 0.000 0.992 116 T CA 1.057 63.334 62.100 0.295 0.000 4.076 116 T CB -0.460 68.535 68.868 0.211 0.000 2.303 116 T HN 0.672 nan 8.240 nan 0.000 0.398 117 T N 0.115 114.828 114.554 0.264 0.000 3.434 117 T HA 0.623 4.973 4.350 -0.000 0.000 0.279 117 T C 0.560 175.343 174.700 0.139 0.000 0.955 117 T CA 0.849 63.050 62.100 0.168 0.000 1.048 117 T CB 0.404 69.362 68.868 0.150 0.000 1.186 117 T HN 2.373 nan 8.240 nan 0.000 0.485 118 A N 2.196 125.100 122.820 0.140 0.000 2.435 118 A HA 0.171 4.490 4.320 -0.000 0.000 0.686 118 A C -3.229 174.340 177.584 -0.025 0.000 0.138 118 A CA -0.821 51.243 52.037 0.045 0.000 0.024 118 A CB -1.342 17.702 19.000 0.074 0.000 3.974 118 A HN 0.253 nan 8.150 nan 0.000 0.548 119 P HA 0.640 nan 4.420 nan 0.000 0.296 119 P C -2.806 174.418 177.300 -0.126 0.000 1.301 119 P CA -1.773 61.275 63.100 -0.087 0.000 0.862 119 P CB 0.765 32.330 31.700 -0.225 0.000 1.046 120 P HA 0.256 nan 4.420 nan 0.000 0.279 120 P C -0.851 176.144 177.300 -0.509 0.000 1.239 120 P CA -0.302 62.602 63.100 -0.326 0.000 0.789 120 P CB 0.743 32.271 31.700 -0.287 0.000 0.933 121 V N 4.195 123.735 119.914 -0.623 0.000 2.588 121 V HA 0.573 4.693 4.120 -0.000 0.000 0.304 121 V C -1.856 173.890 176.094 -0.581 0.000 1.042 121 V CA -0.593 61.397 62.300 -0.516 0.000 0.877 121 V CB 1.004 32.660 31.823 -0.278 0.000 0.996 121 V HN 0.301 nan 8.190 nan 0.000 0.425 122 Y N 5.853 126.151 120.300 -0.003 0.000 2.393 122 Y HA 0.714 5.264 4.550 -0.000 0.000 0.341 122 Y C -2.338 173.572 175.900 0.017 0.000 0.988 122 Y CA -2.923 55.184 58.100 0.012 0.000 1.078 122 Y CB 1.965 40.438 38.460 0.022 0.000 1.203 122 Y HN 0.512 nan 8.280 nan 0.000 0.453 123 P HA 0.257 nan 4.420 nan 0.000 0.275 123 P C -0.855 176.520 177.300 0.125 0.000 1.228 123 P CA -0.177 63.001 63.100 0.130 0.000 0.786 123 P CB 0.804 32.577 31.700 0.123 0.000 0.927 124 L N 1.672 122.953 121.223 0.097 0.000 2.408 124 L HA 0.552 4.892 4.340 -0.000 0.000 0.257 124 L C 0.287 177.136 176.870 -0.035 0.000 1.053 124 L CA -0.714 54.158 54.840 0.053 0.000 0.922 124 L CB 0.881 42.982 42.059 0.070 0.000 1.261 124 L HN 0.342 nan 8.230 nan 0.000 0.458 125 A N 4.107 126.908 122.820 -0.033 0.000 2.316 125 A HA 0.797 5.116 4.320 -0.000 0.000 0.284 125 A C -2.117 175.447 177.584 -0.033 0.000 1.115 125 A CA -1.207 50.760 52.037 -0.115 0.000 0.812 125 A CB 0.087 19.142 19.000 0.092 0.000 1.064 125 A HN 0.364 nan 8.150 nan 0.000 0.489 126 P HA 0.087 nan 4.420 nan 0.000 0.271 126 P C 0.147 177.488 177.300 0.068 0.000 1.238 126 P CA -0.149 62.964 63.100 0.021 0.000 0.794 126 P CB 0.423 32.153 31.700 0.051 0.000 0.959 127 V N 1.439 121.384 119.914 0.050 0.000 2.811 127 V HA -0.043 4.076 4.120 -0.000 0.000 0.302 127 V C 1.853 177.984 176.094 0.062 0.000 1.063 127 V CA -0.034 62.296 62.300 0.050 0.000 1.088 127 V CB 0.630 32.471 31.823 0.031 0.000 0.982 127 V HN 0.892 nan 8.190 nan 0.000 0.485 128 C N 4.549 123.884 119.300 0.058 0.000 2.385 128 C HA -0.110 4.350 4.460 -0.000 0.000 0.275 128 C C 1.795 176.810 174.990 0.041 0.000 1.199 128 C CA 1.336 60.385 59.018 0.051 0.000 1.782 128 C CB -1.704 26.060 27.740 0.040 0.000 2.068 128 C HN 1.102 nan 8.230 nan 0.000 0.471 129 G N 0.980 109.800 108.800 0.033 0.000 3.102 129 G HA2 0.289 4.249 3.960 -0.000 0.000 0.264 129 G HA3 0.289 4.249 3.960 -0.000 0.000 0.264 129 G C -0.279 174.640 174.900 0.031 0.000 0.788 129 G CA 0.012 45.129 45.100 0.027 0.000 2.029 129 G HN 0.565 nan 8.290 nan 0.000 0.608 130 D N 0.045 120.468 120.400 0.038 0.000 2.372 130 D HA 0.403 5.043 4.640 -0.000 0.000 0.243 130 D C 1.530 177.851 176.300 0.034 0.000 1.297 130 D CA 0.225 54.252 54.000 0.045 0.000 0.958 130 D CB 1.016 41.851 40.800 0.059 0.000 1.114 130 D HN 0.112 nan 8.370 nan 0.000 0.496 131 T N -1.681 112.894 114.554 0.035 0.000 3.177 131 T HA 0.128 4.478 4.350 -0.000 0.000 0.262 131 T C -0.727 173.990 174.700 0.027 0.000 0.959 131 T CA 0.460 62.576 62.100 0.027 0.000 0.996 131 T CB 0.101 68.983 68.868 0.022 0.000 1.185 131 T HN 0.541 nan 8.240 nan 0.000 0.486 132 T N 1.590 116.165 114.554 0.034 0.000 1.004 132 T HA 0.097 4.447 4.350 -0.000 0.000 0.725 132 T C 0.030 174.745 174.700 0.025 0.000 0.981 132 T CA 0.135 62.255 62.100 0.033 0.000 3.835 132 T CB -1.188 67.696 68.868 0.027 0.000 2.176 132 T HN 0.717 nan 8.240 nan 0.000 0.393 133 G N 1.156 109.972 108.800 0.026 0.000 3.013 133 G HA2 0.741 4.701 3.960 -0.000 0.000 0.278 133 G HA3 0.741 4.701 3.960 -0.000 0.000 0.278 133 G C 0.997 175.908 174.900 0.019 0.000 1.353 133 G CA -0.067 45.044 45.100 0.019 0.000 1.043 133 G HN 0.914 nan 8.290 nan 0.000 0.523 134 S N -0.409 115.299 115.700 0.013 0.000 2.351 134 S HA -0.032 4.438 4.470 -0.000 0.000 0.220 134 S C 1.322 175.929 174.600 0.012 0.000 1.035 134 S CA 1.206 59.413 58.200 0.011 0.000 1.031 134 S CB -0.373 62.831 63.200 0.007 0.000 0.928 134 S HN 0.416 nan 8.310 nan 0.000 0.433 135 S N 0.534 116.238 115.700 0.007 0.000 2.651 135 S HA 0.684 5.154 4.470 -0.000 0.000 0.291 135 S C -0.475 174.128 174.600 0.005 0.000 1.141 135 S CA -0.829 57.371 58.200 0.000 0.000 1.027 135 S CB 1.707 64.898 63.200 -0.014 0.000 1.043 135 S HN 0.296 nan 8.310 nan 0.000 0.530 136 V N 1.369 121.282 119.914 -0.001 0.000 2.628 136 V HA 0.586 4.706 4.120 -0.000 0.000 0.306 136 V C -0.226 175.826 176.094 -0.071 0.000 1.045 136 V CA -0.762 61.534 62.300 -0.006 0.000 0.905 136 V CB 1.829 33.679 31.823 0.046 0.000 0.997 136 V HN 0.834 nan 8.190 nan 0.000 0.436 137 T N 5.397 119.898 114.554 -0.088 0.000 2.786 137 T HA 0.675 5.025 4.350 -0.000 0.000 0.283 137 T C -0.743 173.840 174.700 -0.195 0.000 0.992 137 T CA -0.289 61.732 62.100 -0.133 0.000 0.954 137 T CB 1.084 69.914 68.868 -0.064 0.000 0.934 137 T HN 0.256 nan 8.240 nan 0.000 0.440 138 L N 2.550 123.592 121.223 -0.302 0.000 2.322 138 L HA 0.917 5.256 4.340 -0.000 0.000 0.269 138 L C 0.673 177.423 176.870 -0.199 0.000 1.012 138 L CA -0.188 54.444 54.840 -0.347 0.000 0.815 138 L CB 1.741 43.476 42.059 -0.540 0.000 1.295 138 L HN 0.823 nan 8.230 nan 0.000 0.438 139 G N -0.580 108.217 108.800 -0.004 0.000 2.798 139 G HA2 0.615 4.575 3.960 -0.000 0.000 0.286 139 G HA3 0.615 4.575 3.960 -0.000 0.000 0.286 139 G C -1.906 173.211 174.900 0.361 0.000 1.389 139 G CA -0.453 44.780 45.100 0.222 0.000 0.894 139 G HN 0.696 nan 8.290 nan 0.000 0.488 140 c N 0.322 119.116 118.600 0.323 0.000 2.832 140 c HA 0.630 5.200 4.570 -0.000 0.000 0.383 140 c C -1.454 172.715 174.090 0.132 0.000 1.046 140 c CA -0.770 55.662 56.329 0.171 0.000 1.242 140 c CB 0.106 42.614 42.510 -0.002 0.000 1.693 140 c HN 0.916 nan 8.230 nan 0.000 0.497 141 L N 7.274 128.568 121.223 0.120 0.000 2.287 141 L HA 0.824 5.164 4.340 -0.000 0.000 0.287 141 L C -0.915 176.006 176.870 0.085 0.000 1.022 141 L CA 0.025 54.953 54.840 0.146 0.000 0.814 141 L CB 1.592 43.785 42.059 0.223 0.000 1.217 141 L HN 0.511 nan 8.230 nan 0.000 0.420 142 V N 5.800 125.759 119.914 0.075 0.000 2.313 142 V HA 0.505 4.625 4.120 -0.000 0.000 0.278 142 V C -0.047 176.136 176.094 0.149 0.000 1.017 142 V CA -0.585 61.720 62.300 0.009 0.000 0.823 142 V CB 1.030 32.809 31.823 -0.074 0.000 1.010 142 V HN 0.789 nan 8.190 nan 0.000 0.443 143 K N 2.851 123.330 120.400 0.131 0.000 2.318 143 K HA 0.668 4.988 4.320 -0.000 0.000 0.249 143 K C 0.565 177.292 176.600 0.212 0.000 0.942 143 K CA -0.067 56.348 56.287 0.213 0.000 0.808 143 K CB 1.896 34.541 32.500 0.241 0.000 1.189 143 K HN 0.905 nan 8.250 nan 0.000 0.428 144 G N 3.184 112.098 108.800 0.189 0.000 2.367 144 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.295 144 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.295 144 G C -0.911 174.096 174.900 0.177 0.000 1.019 144 G CA 1.076 46.253 45.100 0.128 0.000 1.224 144 G HN 0.572 nan 8.290 nan 0.000 0.510 145 Y N -1.579 118.768 120.300 0.079 0.000 2.602 145 Y HA 0.895 5.444 4.550 -0.000 0.000 0.342 145 Y C -0.701 175.389 175.900 0.317 0.000 1.029 145 Y CA -3.414 54.715 58.100 0.048 0.000 1.080 145 Y CB 1.511 39.827 38.460 -0.240 0.000 1.284 145 Y HN 0.465 nan 8.280 nan 0.000 0.485 146 F N 2.531 122.619 119.950 0.229 0.000 2.669 146 F HA 0.581 5.107 4.527 -0.000 0.000 0.315 146 F C -2.941 173.103 175.800 0.407 0.000 1.109 146 F CA -1.754 56.412 58.000 0.277 0.000 1.028 146 F CB 2.292 41.355 39.000 0.104 0.000 1.287 146 F HN 0.478 nan 8.300 nan 0.000 0.452 147 P HA 0.206 nan 4.420 nan 0.000 0.297 147 P C -0.759 176.575 177.300 0.057 0.000 1.307 147 P CA -0.273 62.596 63.100 -0.386 0.000 0.773 147 P CB 0.891 32.346 31.700 -0.408 0.000 1.265 148 E N -0.305 119.771 120.200 -0.207 0.000 2.459 148 E HA 0.089 4.439 4.350 -0.000 0.000 0.264 148 E C -0.140 176.441 176.600 -0.032 0.000 1.055 148 E CA 1.100 57.333 56.400 -0.278 0.000 0.957 148 E CB -0.135 29.245 29.700 -0.532 0.000 0.952 148 E HN 0.533 nan 8.360 nan 0.000 0.448 149 S N 0.516 116.227 115.700 0.018 0.000 3.740 149 S HA -0.100 4.370 4.470 -0.000 0.000 0.803 149 S C -1.276 173.377 174.600 0.089 0.000 0.431 149 S CA 0.098 58.310 58.200 0.020 0.000 1.396 149 S CB -0.699 62.485 63.200 -0.027 0.000 0.780 149 S HN 0.320 nan 8.310 nan 0.000 1.076 150 V N 5.820 125.743 119.914 0.015 0.000 2.709 150 V HA 0.916 5.036 4.120 -0.000 0.000 0.308 150 V C 0.278 176.317 176.094 -0.092 0.000 1.062 150 V CA 0.573 62.822 62.300 -0.084 0.000 0.901 150 V CB 2.183 33.743 31.823 -0.437 0.000 1.003 150 V HN 1.175 nan 8.190 nan 0.000 0.425 151 T N 5.091 119.594 114.554 -0.085 0.000 2.859 151 T HA 0.758 5.108 4.350 -0.000 0.000 0.281 151 T C -0.907 173.729 174.700 -0.107 0.000 1.005 151 T CA -0.595 61.460 62.100 -0.075 0.000 1.025 151 T CB 1.503 70.340 68.868 -0.053 0.000 0.977 151 T HN 0.726 nan 8.240 nan 0.000 0.458 152 L N 3.284 124.446 121.223 -0.102 0.000 2.436 152 L HA 0.719 5.059 4.340 -0.000 0.000 0.268 152 L C -1.450 175.324 176.870 -0.159 0.000 0.974 152 L CA -0.908 53.836 54.840 -0.159 0.000 0.826 152 L CB 1.581 43.558 42.059 -0.135 0.000 1.291 152 L HN 0.756 nan 8.230 nan 0.000 0.406 153 L N 2.748 123.811 121.223 -0.267 0.000 2.230 153 L HA 0.621 4.961 4.340 -0.000 0.000 0.255 153 L C -1.664 174.959 176.870 -0.413 0.000 1.039 153 L CA -0.620 54.105 54.840 -0.192 0.000 0.846 153 L CB 2.350 44.339 42.059 -0.118 0.000 1.419 153 L HN 0.571 nan 8.230 nan 0.000 0.435 154 W N -0.015 121.268 121.300 -0.027 0.000 3.042 154 W HA 0.348 5.007 4.660 -0.000 0.000 0.337 154 W C -0.282 176.228 176.519 -0.014 0.000 1.086 154 W CA -0.395 56.937 57.345 -0.023 0.000 1.236 154 W CB 1.276 30.717 29.460 -0.032 0.000 1.381 154 W HN 0.424 nan 8.180 nan 0.000 0.472 155 N N 1.777 120.602 118.700 0.208 0.000 2.708 155 N HA -0.246 4.494 4.740 -0.000 0.000 0.251 155 N C 0.184 175.737 175.510 0.072 0.000 1.017 155 N CA 1.807 54.930 53.050 0.121 0.000 0.742 155 N CB -1.615 36.948 38.487 0.127 0.000 0.943 155 N HN 0.516 nan 8.380 nan 0.000 0.539 156 S N -3.156 112.567 115.700 0.040 0.000 3.698 156 S HA -0.110 4.359 4.470 -0.000 0.000 0.338 156 S C 1.460 176.074 174.600 0.025 0.000 1.089 156 S CA 1.598 59.807 58.200 0.014 0.000 0.991 156 S CB -1.571 61.636 63.200 0.011 0.000 0.909 156 S HN 1.634 nan 8.310 nan 0.000 0.485 157 G N -0.103 108.725 108.800 0.048 0.000 2.268 157 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.240 157 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.240 157 G C 1.106 176.039 174.900 0.054 0.000 1.010 157 G CA 1.021 46.151 45.100 0.049 0.000 0.618 157 G HN 1.731 nan 8.290 nan 0.000 0.516 158 S N -0.014 115.719 115.700 0.055 0.000 2.399 158 S HA 0.200 4.670 4.470 -0.000 0.000 0.231 158 S C 1.209 175.836 174.600 0.044 0.000 1.022 158 S CA 1.032 59.258 58.200 0.044 0.000 0.983 158 S CB -0.139 63.086 63.200 0.041 0.000 0.803 158 S HN 0.660 nan 8.310 nan 0.000 0.480 159 L N 2.817 124.082 121.223 0.071 0.000 2.268 159 L HA 0.356 4.696 4.340 -0.000 0.000 0.289 159 L C 0.446 177.345 176.870 0.050 0.000 1.064 159 L CA -0.313 54.556 54.840 0.048 0.000 0.824 159 L CB 1.140 43.233 42.059 0.057 0.000 1.202 159 L HN 0.394 nan 8.230 nan 0.000 0.433 160 S N -1.604 114.099 115.700 0.005 0.000 2.780 160 S HA 0.121 4.590 4.470 -0.000 0.000 0.248 160 S C 1.091 175.658 174.600 -0.055 0.000 1.036 160 S CA -0.439 57.758 58.200 -0.005 0.000 1.061 160 S CB 0.781 63.983 63.200 0.004 0.000 1.037 160 S HN 0.479 nan 8.310 nan 0.000 0.584 161 S N 2.344 117.997 115.700 -0.078 0.000 2.310 161 S HA 0.216 4.686 4.470 -0.000 0.000 0.201 161 S C 1.699 176.198 174.600 -0.167 0.000 1.032 161 S CA 0.903 59.042 58.200 -0.100 0.000 0.993 161 S CB -0.998 62.154 63.200 -0.080 0.000 0.970 161 S HN 0.670 nan 8.310 nan 0.000 0.446 162 G N 2.240 110.915 108.800 -0.207 0.000 3.414 162 G HA2 0.367 4.327 3.960 -0.000 0.000 0.258 162 G HA3 0.367 4.327 3.960 -0.000 0.000 0.258 162 G C -0.018 174.621 174.900 -0.434 0.000 1.348 162 G CA -0.191 44.735 45.100 -0.289 0.000 1.319 162 G HN 0.248 nan 8.290 nan 0.000 0.555 163 V N 0.168 119.842 119.914 -0.399 0.000 2.732 163 V HA 0.322 4.441 4.120 -0.000 0.000 0.297 163 V C -0.245 175.552 176.094 -0.495 0.000 1.060 163 V CA -0.378 61.713 62.300 -0.348 0.000 1.038 163 V CB 0.935 32.691 31.823 -0.111 0.000 1.003 163 V HN 0.522 nan 8.190 nan 0.000 0.481 164 H N 0.772 119.779 119.070 -0.105 0.000 3.108 164 H HA 0.380 4.936 4.556 -0.000 0.000 0.329 164 H C -0.615 174.550 175.328 -0.272 0.000 0.978 164 H CA -0.458 55.420 56.048 -0.285 0.000 1.413 164 H CB 1.423 30.932 29.762 -0.420 0.000 1.670 164 H HN 0.634 nan 8.280 nan 0.000 0.512 165 T N 4.346 118.827 114.554 -0.121 0.000 2.743 165 T HA 0.254 4.604 4.350 -0.000 0.000 0.292 165 T C -0.072 174.536 174.700 -0.154 0.000 0.972 165 T CA -0.511 61.575 62.100 -0.023 0.000 0.967 165 T CB 0.134 69.024 68.868 0.037 0.000 0.926 165 T HN 0.204 nan 8.240 nan 0.000 0.459 166 F N 4.366 124.379 119.950 0.105 0.000 2.380 166 F HA 0.379 4.906 4.527 -0.000 0.000 0.325 166 F C -1.423 174.416 175.800 0.066 0.000 1.136 166 F CA -2.340 55.705 58.000 0.075 0.000 1.171 166 F CB 0.254 39.294 39.000 0.067 0.000 1.230 166 F HN 0.329 nan 8.300 nan 0.000 0.554 167 P HA 0.134 nan 4.420 nan 0.000 0.271 167 P C -0.882 176.512 177.300 0.157 0.000 1.216 167 P CA -0.307 62.878 63.100 0.142 0.000 0.771 167 P CB 0.586 32.354 31.700 0.112 0.000 0.864 168 A N 3.321 126.210 122.820 0.115 0.000 2.531 168 A HA 0.222 4.542 4.320 -0.000 0.000 0.236 168 A C 0.247 177.926 177.584 0.159 0.000 1.062 168 A CA 0.066 52.181 52.037 0.131 0.000 0.760 168 A CB -0.094 18.908 19.000 0.003 0.000 0.995 168 A HN 0.461 nan 8.150 nan 0.000 0.501 169 V N 2.432 122.462 119.914 0.194 0.000 3.019 169 V HA 0.617 4.737 4.120 -0.000 0.000 0.317 169 V C -0.803 175.414 176.094 0.205 0.000 1.094 169 V CA -0.749 61.655 62.300 0.173 0.000 1.000 169 V CB 1.940 33.825 31.823 0.104 0.000 1.060 169 V HN 0.860 nan 8.190 nan 0.000 0.443 170 L N 3.824 125.110 121.223 0.105 0.000 2.325 170 L HA 0.695 5.035 4.340 -0.000 0.000 0.281 170 L C -0.644 176.199 176.870 -0.046 0.000 1.004 170 L CA 0.250 55.064 54.840 -0.042 0.000 0.823 170 L CB 1.484 43.486 42.059 -0.096 0.000 1.236 170 L HN 0.851 nan 8.230 nan 0.000 0.415 171 Q N 2.872 122.632 119.800 -0.068 0.000 2.462 171 Q HA 0.861 5.201 4.340 -0.000 0.000 0.285 171 Q C 0.109 176.069 176.000 -0.066 0.000 1.035 171 Q CA -0.230 55.544 55.803 -0.048 0.000 0.799 171 Q CB 1.749 30.477 28.738 -0.016 0.000 1.452 171 Q HN 0.579 nan 8.270 nan 0.000 0.404 172 S N 0.634 116.301 115.700 -0.056 0.000 4.112 172 S HA -0.348 4.122 4.470 -0.000 0.000 0.602 172 S C 0.344 174.882 174.600 -0.104 0.000 1.939 172 S CA 1.605 59.765 58.200 -0.068 0.000 4.230 172 S CB -1.526 61.638 63.200 -0.059 0.000 0.245 172 S HN 0.992 nan 8.310 nan 0.000 0.530 173 D N 0.818 121.133 120.400 -0.142 0.000 2.513 173 D HA 0.531 5.171 4.640 -0.000 0.000 0.222 173 D C -0.139 175.995 176.300 -0.275 0.000 1.210 173 D CA 0.042 53.915 54.000 -0.211 0.000 0.825 173 D CB 0.214 40.863 40.800 -0.251 0.000 1.037 173 D HN 0.264 nan 8.370 nan 0.000 0.506 174 L N -0.041 121.054 121.223 -0.212 0.000 2.256 174 L HA 0.501 4.841 4.340 -0.000 0.000 0.261 174 L C -0.870 175.822 176.870 -0.298 0.000 1.022 174 L CA -1.167 53.562 54.840 -0.185 0.000 0.828 174 L CB 1.092 43.103 42.059 -0.079 0.000 1.374 174 L HN -0.118 nan 8.230 nan 0.000 0.436 175 Y N -0.422 119.736 120.300 -0.236 0.000 2.342 175 Y HA 0.445 4.995 4.550 -0.000 0.000 0.334 175 Y C 0.153 175.863 175.900 -0.316 0.000 1.067 175 Y CA -0.470 57.348 58.100 -0.470 0.000 1.128 175 Y CB 1.971 39.741 38.460 -1.149 0.000 1.200 175 Y HN 0.329 nan 8.280 nan 0.000 0.464 176 T N 5.132 119.759 114.554 0.122 0.000 2.876 176 T HA 0.708 5.058 4.350 -0.000 0.000 0.289 176 T C -1.393 173.464 174.700 0.260 0.000 1.014 176 T CA -0.722 61.507 62.100 0.214 0.000 0.986 176 T CB 1.308 70.259 68.868 0.138 0.000 1.021 176 T HN 0.585 nan 8.240 nan 0.000 0.458 177 L N 0.965 122.361 121.223 0.289 0.000 2.465 177 L HA 0.811 5.151 4.340 -0.000 0.000 0.257 177 L C -1.318 175.671 176.870 0.199 0.000 0.988 177 L CA -0.409 54.577 54.840 0.243 0.000 0.827 177 L CB 2.234 44.457 42.059 0.274 0.000 1.397 177 L HN 0.621 nan 8.230 nan 0.000 0.410 178 S N 1.406 117.239 115.700 0.222 0.000 2.513 178 S HA 0.648 5.118 4.470 -0.000 0.000 0.299 178 S C -1.094 173.735 174.600 0.382 0.000 1.087 178 S CA -0.466 57.877 58.200 0.239 0.000 1.012 178 S CB 1.893 65.188 63.200 0.158 0.000 1.044 178 S HN 0.630 nan 8.310 nan 0.000 0.485 179 S N 1.894 117.799 115.700 0.342 0.000 2.482 179 S HA 0.700 5.170 4.470 -0.000 0.000 0.303 179 S C -0.392 174.505 174.600 0.495 0.000 1.091 179 S CA -0.606 57.850 58.200 0.427 0.000 1.057 179 S CB 0.871 64.303 63.200 0.387 0.000 1.031 179 S HN 0.772 nan 8.310 nan 0.000 0.485 180 S N 3.172 119.110 115.700 0.396 0.000 2.593 180 S HA 0.824 5.294 4.470 -0.000 0.000 0.297 180 S C -0.656 173.853 174.600 -0.153 0.000 1.112 180 S CA -0.669 57.635 58.200 0.173 0.000 1.043 180 S CB 1.525 64.855 63.200 0.217 0.000 1.054 180 S HN 0.986 nan 8.310 nan 0.000 0.516 181 V N 1.652 121.252 119.914 -0.523 0.000 2.789 181 V HA 0.744 4.864 4.120 -0.000 0.000 0.311 181 V C -1.079 174.735 176.094 -0.467 0.000 1.073 181 V CA -0.151 61.710 62.300 -0.731 0.000 0.921 181 V CB 2.270 33.215 31.823 -1.464 0.000 1.009 181 V HN 1.131 nan 8.190 nan 0.000 0.426 182 T N 6.096 120.447 114.554 -0.339 0.000 2.809 182 T HA 0.686 5.036 4.350 -0.000 0.000 0.284 182 T C -0.536 174.056 174.700 -0.181 0.000 0.992 182 T CA -0.243 61.730 62.100 -0.211 0.000 0.957 182 T CB 1.252 70.042 68.868 -0.129 0.000 0.942 182 T HN 1.133 nan 8.240 nan 0.000 0.439 183 V N 0.678 120.509 119.914 -0.138 0.000 3.158 183 V HA 0.779 4.899 4.120 -0.000 0.000 0.311 183 V C 0.082 176.155 176.094 -0.036 0.000 1.181 183 V CA -1.161 61.087 62.300 -0.088 0.000 1.054 183 V CB 1.442 33.218 31.823 -0.078 0.000 1.085 183 V HN 0.732 nan 8.190 nan 0.000 0.446 184 T N 1.102 115.647 114.554 -0.015 0.000 2.930 184 T HA 0.143 4.493 4.350 -0.000 0.000 0.306 184 T C 1.258 175.976 174.700 0.030 0.000 1.045 184 T CA 0.787 62.889 62.100 0.004 0.000 1.134 184 T CB 1.173 70.044 68.868 0.005 0.000 0.961 184 T HN 1.023 nan 8.240 nan 0.000 0.545 185 S N 1.538 117.259 115.700 0.034 0.000 2.399 185 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 185 S C 1.921 176.566 174.600 0.076 0.000 1.022 185 S CA 1.283 59.517 58.200 0.058 0.000 0.983 185 S CB -0.390 62.837 63.200 0.044 0.000 0.803 185 S HN 0.818 nan 8.310 nan 0.000 0.480 186 S N -0.071 115.658 115.700 0.049 0.000 2.660 186 S HA 0.171 4.641 4.470 -0.000 0.000 0.227 186 S C 1.165 175.790 174.600 0.042 0.000 0.948 186 S CA 0.083 58.305 58.200 0.036 0.000 0.948 186 S CB 0.005 63.215 63.200 0.017 0.000 0.779 186 S HN 0.426 nan 8.310 nan 0.000 0.487 187 T N 1.059 115.657 114.554 0.072 0.000 2.668 187 T HA 0.019 4.369 4.350 -0.000 0.000 0.258 187 T C 0.434 175.220 174.700 0.142 0.000 1.051 187 T CA 0.601 62.755 62.100 0.089 0.000 1.155 187 T CB -0.278 68.641 68.868 0.087 0.000 0.864 187 T HN 0.688 nan 8.240 nan 0.000 0.413 188 W N 2.575 123.870 121.300 -0.008 0.000 2.086 188 W HA 0.286 4.946 4.660 -0.000 0.000 0.355 188 W C -1.871 174.652 176.519 0.006 0.000 1.313 188 W CA -1.776 55.570 57.345 0.002 0.000 1.358 188 W CB -0.085 29.374 29.460 -0.001 0.000 1.166 188 W HN 0.087 nan 8.180 nan 0.000 0.630 189 P HA -0.476 nan 4.420 nan 0.000 0.239 189 P C 1.775 178.854 177.300 -0.368 0.000 1.080 189 P CA 3.465 65.995 63.100 -0.951 0.000 1.012 189 P CB -0.929 30.323 31.700 -0.746 0.000 0.725 190 S N -1.045 114.526 115.700 -0.215 0.000 2.378 190 S HA -0.237 4.233 4.470 -0.000 0.000 0.229 190 S C 0.869 175.441 174.600 -0.046 0.000 1.052 190 S CA 1.497 59.637 58.200 -0.100 0.000 1.084 190 S CB -0.499 62.669 63.200 -0.054 0.000 0.950 190 S HN 0.380 nan 8.310 nan 0.000 0.440 191 Q N 1.174 120.976 119.800 0.003 0.000 2.274 191 Q HA 0.499 4.839 4.340 -0.000 0.000 0.260 191 Q C -0.470 175.602 176.000 0.119 0.000 0.974 191 Q CA -0.533 55.303 55.803 0.054 0.000 0.876 191 Q CB 1.847 30.626 28.738 0.068 0.000 1.297 191 Q HN 0.496 nan 8.270 nan 0.000 0.446 192 S N 1.909 117.680 115.700 0.117 0.000 2.562 192 S HA 0.642 5.111 4.470 -0.000 0.000 0.275 192 S C -0.220 174.505 174.600 0.209 0.000 1.281 192 S CA -0.540 57.764 58.200 0.173 0.000 1.045 192 S CB 0.440 63.710 63.200 0.117 0.000 0.962 192 S HN 0.546 nan 8.310 nan 0.000 0.503 193 I N 2.219 122.956 120.570 0.278 0.000 2.529 193 I HA 0.285 4.455 4.170 -0.000 0.000 0.284 193 I C -0.675 175.618 176.117 0.294 0.000 1.088 193 I CA -0.270 61.196 61.300 0.277 0.000 1.062 193 I CB 2.346 40.500 38.000 0.257 0.000 1.218 193 I HN 0.649 nan 8.210 nan 0.000 0.442 194 T N 4.355 119.066 114.554 0.262 0.000 2.829 194 T HA 0.362 4.712 4.350 -0.000 0.000 0.280 194 T C -0.264 174.434 174.700 -0.003 0.000 0.999 194 T CA -0.510 61.670 62.100 0.134 0.000 0.983 194 T CB 1.239 70.141 68.868 0.057 0.000 0.968 194 T HN 0.693 nan 8.240 nan 0.000 0.446 195 c N 3.353 121.722 118.600 -0.385 0.000 2.388 195 c HA 0.695 5.265 4.570 -0.000 0.000 0.362 195 c C -0.076 173.742 174.090 -0.453 0.000 1.266 195 c CA -1.247 54.551 56.329 -0.885 0.000 2.028 195 c CB -0.475 41.169 42.510 -1.444 0.000 2.440 195 c HN 0.751 nan 8.230 nan 0.000 0.547 196 N N 2.478 120.934 118.700 -0.407 0.000 2.417 196 N HA 0.502 5.242 4.740 -0.000 0.000 0.274 196 N C -1.054 174.301 175.510 -0.258 0.000 0.987 196 N CA -0.319 52.582 53.050 -0.248 0.000 0.912 196 N CB 1.918 40.308 38.487 -0.161 0.000 1.177 196 N HN 0.645 nan 8.380 nan 0.000 0.490 197 V N 0.956 120.741 119.914 -0.216 0.000 2.398 197 V HA 0.677 4.797 4.120 -0.000 0.000 0.286 197 V C 0.064 176.075 176.094 -0.139 0.000 1.026 197 V CA -0.895 61.285 62.300 -0.199 0.000 0.868 197 V CB 1.220 32.909 31.823 -0.223 0.000 0.982 197 V HN 0.779 nan 8.190 nan 0.000 0.443 198 A N 3.633 126.385 122.820 -0.115 0.000 2.287 198 A HA 0.613 4.933 4.320 -0.000 0.000 0.317 198 A C -0.552 177.015 177.584 -0.027 0.000 1.220 198 A CA -0.477 51.521 52.037 -0.066 0.000 0.835 198 A CB 0.448 19.412 19.000 -0.060 0.000 1.180 198 A HN 0.966 nan 8.150 nan 0.000 0.500 199 H N 4.809 123.804 119.070 -0.124 0.000 2.685 199 H HA 0.292 4.848 4.556 -0.000 0.000 0.307 199 H C -2.191 173.104 175.328 -0.054 0.000 1.017 199 H CA -2.043 53.941 56.048 -0.107 0.000 1.237 199 H CB 1.858 31.558 29.762 -0.102 0.000 1.409 199 H HN 0.408 nan 8.280 nan 0.000 0.488 200 P HA -0.054 nan 4.420 nan 0.000 0.217 200 P C 1.362 178.517 177.300 -0.242 0.000 1.154 200 P CA 1.168 64.162 63.100 -0.178 0.000 0.841 200 P CB 0.171 31.790 31.700 -0.136 0.000 0.788 201 A N 0.191 122.741 122.820 -0.451 0.000 2.139 201 A HA -0.152 4.168 4.320 -0.000 0.000 0.221 201 A C 1.764 179.246 177.584 -0.170 0.000 1.159 201 A CA 2.133 53.967 52.037 -0.339 0.000 0.662 201 A CB -1.337 17.423 19.000 -0.401 0.000 0.796 201 A HN 0.374 nan 8.150 nan 0.000 0.463 202 S N -2.550 113.073 115.700 -0.128 0.000 2.843 202 S HA 0.388 4.858 4.470 -0.000 0.000 0.249 202 S C 0.465 175.085 174.600 0.033 0.000 1.047 202 S CA 0.767 59.001 58.200 0.055 0.000 1.042 202 S CB -0.276 63.066 63.200 0.236 0.000 0.936 202 S HN 1.350 nan 8.310 nan 0.000 0.531 203 S N 0.517 116.206 115.700 -0.018 0.000 3.477 203 S HA -0.181 4.288 4.470 -0.000 0.000 0.357 203 S C 0.070 174.673 174.600 0.005 0.000 1.083 203 S CA 1.212 59.406 58.200 -0.011 0.000 1.042 203 S CB -1.951 61.248 63.200 -0.003 0.000 0.911 203 S HN 0.786 nan 8.310 nan 0.000 0.490 204 T N 3.268 117.836 114.554 0.024 0.000 2.767 204 T HA 0.564 4.914 4.350 -0.000 0.000 0.284 204 T C -0.491 174.211 174.700 0.004 0.000 0.973 204 T CA -0.532 61.587 62.100 0.032 0.000 0.996 204 T CB 1.131 70.050 68.868 0.085 0.000 0.927 204 T HN 0.522 nan 8.240 nan 0.000 0.456 205 K N 2.001 122.390 120.400 -0.018 0.000 2.501 205 K HA 0.771 5.091 4.320 -0.000 0.000 0.252 205 K C -1.884 174.686 176.600 -0.051 0.000 0.934 205 K CA -0.892 55.371 56.287 -0.041 0.000 0.797 205 K CB 2.003 34.480 32.500 -0.039 0.000 1.270 205 K HN 0.329 nan 8.250 nan 0.000 0.431 206 V N 1.732 121.601 119.914 -0.076 0.000 2.817 206 V HA 0.240 4.360 4.120 -0.000 0.000 0.303 206 V C -1.582 174.450 176.094 -0.104 0.000 1.151 206 V CA -0.806 61.444 62.300 -0.083 0.000 0.929 206 V CB 2.284 34.048 31.823 -0.099 0.000 1.030 206 V HN 0.798 nan 8.190 nan 0.000 0.427 207 D N 3.434 123.784 120.400 -0.083 0.000 2.256 207 D HA 0.522 5.161 4.640 -0.000 0.000 0.240 207 D C -0.484 175.772 176.300 -0.074 0.000 1.062 207 D CA -0.548 53.401 54.000 -0.086 0.000 0.832 207 D CB 2.200 42.970 40.800 -0.050 0.000 1.135 207 D HN 0.214 nan 8.370 nan 0.000 0.484 208 K N 1.588 121.931 120.400 -0.096 0.000 2.449 208 K HA 0.196 4.516 4.320 -0.000 0.000 0.257 208 K C -0.383 176.216 176.600 -0.002 0.000 0.989 208 K CA -0.596 55.662 56.287 -0.049 0.000 0.916 208 K CB 1.101 33.562 32.500 -0.065 0.000 1.136 208 K HN 0.111 nan 8.250 nan 0.000 0.439 209 K N 4.462 124.890 120.400 0.046 0.000 2.368 209 K HA 0.182 4.502 4.320 -0.000 0.000 0.282 209 K C -0.305 176.389 176.600 0.156 0.000 1.035 209 K CA -0.412 55.939 56.287 0.106 0.000 0.973 209 K CB 0.485 33.046 32.500 0.101 0.000 0.957 209 K HN 0.463 nan 8.250 nan 0.000 0.474 210 I N 5.735 126.438 120.570 0.223 0.000 2.291 210 I HA 0.120 4.290 4.170 -0.000 0.000 0.292 210 I C 0.066 176.467 176.117 0.473 0.000 1.064 210 I CA -0.365 61.077 61.300 0.238 0.000 1.269 210 I CB 0.575 38.623 38.000 0.081 0.000 1.418 210 I HN 0.315 nan 8.210 nan 0.000 0.485 211 V N 9.333 129.484 119.914 0.395 0.000 2.732 211 V HA 0.493 4.613 4.120 -0.000 0.000 0.310 211 V C -1.843 174.547 176.094 0.492 0.000 1.053 211 V CA -1.381 61.160 62.300 0.403 0.000 0.957 211 V CB 2.250 34.196 31.823 0.204 0.000 1.018 211 V HN 0.590 nan 8.190 nan 0.000 0.452 212 P HA 0.437 nan 4.420 nan 0.000 0.293 212 P C -1.011 176.398 177.300 0.183 0.000 1.304 212 P CA -0.707 62.595 63.100 0.336 0.000 0.767 212 P CB 0.516 32.224 31.700 0.013 0.000 1.247 213 R N 0.186 120.775 120.500 0.148 0.000 3.472 213 R HA 0.225 4.564 4.340 -0.000 0.000 0.322 213 R C -0.012 176.321 176.300 0.055 0.000 1.330 213 R CA -0.439 55.716 56.100 0.092 0.000 1.387 213 R CB -0.351 30.003 30.300 0.089 0.000 1.446 213 R HN 0.507 nan 8.270 nan 0.000 0.628 214 D N -0.215 120.206 120.400 0.035 0.000 2.357 214 D HA 0.030 4.670 4.640 -0.000 0.000 0.242 214 D C 0.148 176.456 176.300 0.013 0.000 1.153 214 D CA -0.386 53.621 54.000 0.012 0.000 0.918 214 D CB 1.452 42.248 40.800 -0.008 0.000 1.181 214 D HN 0.068 nan 8.370 nan 0.000 0.435 215 C N 0.790 120.094 119.300 0.007 0.000 3.384 215 C HA 0.714 5.174 4.460 -0.000 0.000 0.125 215 C C 0.974 175.965 174.990 0.003 0.000 2.397 215 C CA 0.555 59.577 59.018 0.007 0.000 1.144 215 C CB 0.148 27.892 27.740 0.008 0.000 1.896 215 C HN 0.917 nan 8.230 nan 0.000 0.547 216 G N -0.174 108.626 108.800 0.001 0.000 1.974 216 G HA2 0.475 4.435 3.960 -0.000 0.000 0.303 216 G HA3 0.475 4.435 3.960 -0.000 0.000 0.303 216 G C -0.479 174.420 174.900 -0.002 0.000 2.080 216 G CA 0.028 45.127 45.100 -0.001 0.000 0.896 216 G HN 1.138 nan 8.290 nan 0.000 0.514 217 C N 0.456 119.754 119.300 -0.004 0.000 0.168 217 C HA 0.123 4.583 4.460 -0.000 0.000 0.017 217 C C 0.340 175.328 174.990 -0.003 0.000 0.171 217 C CA 0.269 59.284 59.018 -0.005 0.000 0.499 217 C CB -0.340 27.398 27.740 -0.004 0.000 3.212 217 C HN 1.256 nan 8.230 nan 0.000 1.118 218 K N 0.789 121.186 120.400 -0.003 0.000 3.118 218 K HA 0.263 4.583 4.320 -0.000 0.000 0.199 218 K C -2.856 173.742 176.600 -0.003 0.000 1.379 218 K CA -0.475 55.810 56.287 -0.003 0.000 0.742 218 K CB -0.248 32.250 32.500 -0.004 0.000 1.201 218 K HN 0.750 nan 8.250 nan 0.000 0.499 219 P HA 0.370 nan 4.420 nan 0.000 0.276 219 P C -0.132 177.167 177.300 -0.001 0.000 1.243 219 P CA -0.102 62.997 63.100 -0.002 0.000 0.768 219 P CB 0.396 32.096 31.700 -0.001 0.000 0.856 220 C N 0.000 119.299 119.300 -0.001 0.000 2.653 220 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 220 C CA 0.000 59.018 59.018 -0.001 0.000 1.963 220 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568