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 2zck_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 I 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 0.000 175.931 176.000 -0.115 0.000 1.003 1 Q CA 0.000 55.763 55.803 -0.067 0.000 1.022 1 Q CB 0.000 28.715 28.738 -0.038 0.000 1.108 2 V N 2.407 122.170 119.914 -0.251 0.000 2.353 2 V HA 0.266 4.386 4.120 -0.000 0.000 0.264 2 V C -0.132 175.737 176.094 -0.375 0.000 1.049 2 V CA 0.079 62.163 62.300 -0.360 0.000 0.896 2 V CB 0.981 32.333 31.823 -0.785 0.000 1.025 2 V HN 0.393 nan 8.190 nan 0.000 0.475 3 Q N 4.574 124.294 119.800 -0.134 0.000 2.495 3 Q HA 0.773 5.113 4.340 -0.000 0.000 0.287 3 Q C -1.246 174.762 176.000 0.015 0.000 1.078 3 Q CA -0.664 55.111 55.803 -0.048 0.000 0.793 3 Q CB 2.705 31.432 28.738 -0.018 0.000 1.459 3 Q HN 0.590 nan 8.270 nan 0.000 0.422 4 L N 1.420 122.669 121.223 0.044 0.000 2.343 4 L HA 0.515 4.855 4.340 -0.000 0.000 0.278 4 L C -0.843 176.045 176.870 0.029 0.000 0.996 4 L CA -0.926 53.936 54.840 0.037 0.000 0.831 4 L CB 1.846 43.931 42.059 0.042 0.000 1.232 4 L HN 0.538 nan 8.230 nan 0.000 0.413 5 Q N 2.839 122.639 119.800 -0.000 0.000 2.322 5 Q HA 0.257 4.597 4.340 -0.000 0.000 0.256 5 Q C 0.103 176.108 176.000 0.008 0.000 0.960 5 Q CA -0.121 55.686 55.803 0.007 0.000 0.934 5 Q CB 1.255 29.985 28.738 -0.013 0.000 1.200 5 Q HN 0.584 nan 8.270 nan 0.000 0.435 6 Q N 2.131 121.957 119.800 0.043 0.000 2.461 6 Q HA 0.436 4.776 4.340 -0.000 0.000 0.519 6 Q C -0.153 175.883 176.000 0.060 0.000 1.052 6 Q CA 0.105 55.949 55.803 0.067 0.000 0.623 6 Q CB 0.003 28.812 28.738 0.119 0.000 4.186 6 Q HN 0.690 nan 8.270 nan 0.000 0.313 7 S N -1.474 114.269 115.700 0.072 0.000 2.636 7 S HA 0.526 4.996 4.470 -0.000 0.000 0.266 7 S C -0.452 174.174 174.600 0.044 0.000 1.147 7 S CA -0.648 57.584 58.200 0.053 0.000 0.815 7 S CB 0.690 63.928 63.200 0.062 0.000 1.119 7 S HN 0.629 nan 8.310 nan 0.000 0.470 8 G N 0.396 109.213 108.800 0.028 0.000 2.594 8 G HA2 0.457 4.417 3.960 -0.000 0.000 0.243 8 G HA3 0.457 4.417 3.960 -0.000 0.000 0.243 8 G C -0.644 174.265 174.900 0.015 0.000 1.229 8 G CA -0.295 44.815 45.100 0.015 0.000 0.843 8 G HN 0.705 nan 8.290 nan 0.000 0.578 9 D N -0.631 119.771 120.400 0.003 0.000 2.363 9 D HA 0.415 5.055 4.640 -0.000 0.000 0.240 9 D C -0.207 176.094 176.300 0.000 0.000 1.236 9 D CA 0.344 54.345 54.000 0.002 0.000 0.927 9 D CB 1.122 41.913 40.800 -0.016 0.000 1.150 9 D HN 0.331 nan 8.370 nan 0.000 0.458 10 D N -0.551 119.853 120.400 0.008 0.000 2.947 10 D HA 0.337 4.977 4.640 -0.000 0.000 0.224 10 D C -1.896 174.423 176.300 0.031 0.000 1.230 10 D CA -0.708 53.300 54.000 0.012 0.000 0.871 10 D CB 1.266 42.068 40.800 0.004 0.000 1.671 10 D HN 0.071 nan 8.370 nan 0.000 0.507 11 L N 4.640 125.891 121.223 0.047 0.000 2.296 11 L HA 0.752 5.092 4.340 -0.000 0.000 0.286 11 L C -0.926 175.991 176.870 0.078 0.000 1.023 11 L CA -0.611 54.283 54.840 0.091 0.000 0.812 11 L CB 1.018 43.158 42.059 0.135 0.000 1.223 11 L HN 0.327 nan 8.230 nan 0.000 0.421 12 V N 2.430 122.392 119.914 0.081 0.000 3.160 12 V HA 0.697 4.817 4.120 -0.000 0.000 0.310 12 V C -0.857 175.274 176.094 0.063 0.000 1.181 12 V CA -1.028 61.305 62.300 0.056 0.000 1.047 12 V CB 1.906 33.744 31.823 0.026 0.000 1.068 12 V HN 0.842 nan 8.190 nan 0.000 0.441 13 K N 0.730 121.153 120.400 0.039 0.000 2.143 13 K HA 0.588 4.908 4.320 -0.000 0.000 0.272 13 K C -2.883 173.731 176.600 0.023 0.000 1.001 13 K CA -1.591 54.713 56.287 0.029 0.000 0.915 13 K CB 1.194 33.703 32.500 0.015 0.000 1.047 13 K HN 0.488 nan 8.250 nan 0.000 0.458 14 P HA -0.048 nan 4.420 nan 0.000 0.261 14 P C 0.665 177.970 177.300 0.009 0.000 1.183 14 P CA 1.240 64.351 63.100 0.019 0.000 0.761 14 P CB 0.450 32.158 31.700 0.014 0.000 0.785 15 G N 1.982 110.787 108.800 0.008 0.000 2.349 15 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.213 15 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.213 15 G C 0.510 175.408 174.900 -0.003 0.000 1.044 15 G CA 0.017 45.118 45.100 0.002 0.000 0.633 15 G HN 0.828 nan 8.290 nan 0.000 0.506 16 A N 0.152 122.971 122.820 -0.002 0.000 2.366 16 A HA 0.702 5.022 4.320 -0.000 0.000 0.250 16 A C 0.791 178.365 177.584 -0.017 0.000 1.099 16 A CA 1.385 53.417 52.037 -0.008 0.000 0.794 16 A CB 0.625 19.623 19.000 -0.005 0.000 1.056 16 A HN 1.798 nan 8.150 nan 0.000 0.499 17 S N -0.871 114.813 115.700 -0.027 0.000 2.482 17 S HA 0.576 5.046 4.470 -0.000 0.000 0.303 17 S C -0.865 173.702 174.600 -0.054 0.000 1.091 17 S CA -0.434 57.740 58.200 -0.043 0.000 1.057 17 S CB 1.144 64.316 63.200 -0.046 0.000 1.031 17 S HN 1.557 nan 8.310 nan 0.000 0.485 18 V N 4.361 124.228 119.914 -0.079 0.000 2.864 18 V HA 0.697 4.817 4.120 -0.000 0.000 0.314 18 V C -0.995 175.026 176.094 -0.122 0.000 1.073 18 V CA -0.848 61.398 62.300 -0.090 0.000 0.956 18 V CB 2.009 33.777 31.823 -0.091 0.000 1.023 18 V HN 0.969 nan 8.190 nan 0.000 0.435 19 K N 6.075 126.417 120.400 -0.096 0.000 2.449 19 K HA 0.575 4.895 4.320 -0.000 0.000 0.257 19 K C -1.254 175.322 176.600 -0.040 0.000 0.989 19 K CA -0.570 55.664 56.287 -0.088 0.000 0.916 19 K CB 0.991 33.445 32.500 -0.076 0.000 1.136 19 K HN 0.708 nan 8.250 nan 0.000 0.439 20 L N 2.279 123.448 121.223 -0.091 0.000 2.421 20 L HA 0.453 4.793 4.340 -0.000 0.000 0.263 20 L C 0.395 177.330 176.870 0.109 0.000 1.122 20 L CA -0.608 54.220 54.840 -0.020 0.000 0.804 20 L CB 1.552 43.548 42.059 -0.105 0.000 1.150 20 L HN 0.726 nan 8.230 nan 0.000 0.457 21 S N -0.427 115.374 115.700 0.169 0.000 2.667 21 S HA 0.671 5.141 4.470 -0.000 0.000 0.292 21 S C -1.028 173.666 174.600 0.158 0.000 1.126 21 S CA -0.813 57.453 58.200 0.110 0.000 0.881 21 S CB 2.029 65.237 63.200 0.015 0.000 1.132 21 S HN 0.747 nan 8.310 nan 0.000 0.492 22 c N 1.824 120.431 118.600 0.011 0.000 3.102 22 c HA 0.553 5.123 4.570 -0.000 0.000 0.363 22 c C -0.948 173.068 174.090 -0.124 0.000 1.048 22 c CA -0.446 55.882 56.329 -0.001 0.000 1.330 22 c CB -0.268 42.242 42.510 0.001 0.000 1.771 22 c HN 0.993 nan 8.230 nan 0.000 0.526 23 K N 3.995 124.314 120.400 -0.136 0.000 2.234 23 K HA 0.711 5.031 4.320 -0.000 0.000 0.277 23 K C 0.203 176.701 176.600 -0.170 0.000 1.038 23 K CA 0.013 56.170 56.287 -0.217 0.000 0.888 23 K CB 1.403 33.796 32.500 -0.178 0.000 1.091 23 K HN 0.839 nan 8.250 nan 0.000 0.467 24 A N 2.452 125.119 122.820 -0.255 0.000 2.279 24 A HA 0.607 4.927 4.320 -0.000 0.000 0.303 24 A C -0.626 176.828 177.584 -0.217 0.000 1.108 24 A CA -0.402 51.551 52.037 -0.140 0.000 0.830 24 A CB 0.833 19.822 19.000 -0.018 0.000 1.106 24 A HN 0.799 nan 8.150 nan 0.000 0.493 25 S N -0.996 114.622 115.700 -0.136 0.000 2.552 25 S HA 0.633 5.103 4.470 -0.000 0.000 0.272 25 S C 0.254 174.825 174.600 -0.049 0.000 1.150 25 S CA 0.310 58.432 58.200 -0.130 0.000 0.849 25 S CB 0.954 64.102 63.200 -0.087 0.000 1.113 25 S HN 2.675 nan 8.310 nan 0.000 0.458 26 G N 0.286 109.059 108.800 -0.045 0.000 2.176 26 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.253 26 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.253 26 G C -0.245 174.733 174.900 0.130 0.000 0.979 26 G CA 0.994 46.107 45.100 0.022 0.000 0.641 26 G HN 2.261 nan 8.290 nan 0.000 0.530 27 Y N -2.580 117.713 120.300 -0.012 0.000 2.713 27 Y HA 0.639 5.189 4.550 0.000 0.000 0.335 27 Y C -0.079 175.880 175.900 0.098 0.000 1.222 27 Y CA -0.808 57.313 58.100 0.036 0.000 1.061 27 Y CB 0.247 38.708 38.460 0.000 0.000 1.314 27 Y HN 0.185 nan 8.280 nan 0.000 0.453 28 T N 3.734 118.411 114.554 0.204 0.000 2.775 28 T HA 0.058 4.408 4.350 -0.000 0.000 0.281 28 T C 0.681 175.419 174.700 0.064 0.000 0.908 28 T CA 0.094 62.250 62.100 0.094 0.000 1.123 28 T CB -0.430 68.524 68.868 0.143 0.000 0.879 28 T HN 0.685 nan 8.240 nan 0.000 0.547 29 F N 3.570 123.318 119.950 -0.337 0.000 2.115 29 F HA -0.278 4.249 4.527 0.000 0.000 0.300 29 F C 2.569 178.374 175.800 0.008 0.000 1.092 29 F CA 1.854 59.648 58.000 -0.342 0.000 1.245 29 F CB -0.323 38.511 39.000 -0.278 0.000 0.995 29 F HN 0.631 nan 8.300 nan 0.000 0.481 30 T N -3.913 110.571 114.554 -0.117 0.000 2.881 30 T HA -0.201 4.149 4.350 -0.000 0.000 0.270 30 T C 1.750 176.326 174.700 -0.205 0.000 1.068 30 T CA 1.613 63.577 62.100 -0.227 0.000 1.131 30 T CB -0.887 67.922 68.868 -0.099 0.000 0.871 30 T HN 0.294 nan 8.240 nan 0.000 0.479 31 T N 0.593 115.117 114.554 -0.050 0.000 3.144 31 T HA 0.318 4.668 4.350 -0.000 0.000 0.249 31 T C -1.007 173.490 174.700 -0.339 0.000 1.089 31 T CA -0.354 61.657 62.100 -0.148 0.000 0.989 31 T CB -0.337 68.491 68.868 -0.066 0.000 0.992 31 T HN 0.519 nan 8.240 nan 0.000 0.540 32 Y N -0.631 119.623 120.300 -0.078 0.000 2.544 32 Y HA 0.436 4.986 4.550 0.000 0.000 0.342 32 Y C -0.744 175.085 175.900 -0.119 0.000 1.062 32 Y CA -1.786 56.277 58.100 -0.060 0.000 1.023 32 Y CB 1.123 39.564 38.460 -0.032 0.000 1.308 32 Y HN -0.038 nan 8.280 nan 0.000 0.457 33 Y N 2.317 122.685 120.300 0.114 0.000 2.497 33 Y HA 0.222 4.772 4.550 0.000 0.000 0.334 33 Y C -0.173 175.767 175.900 0.066 0.000 1.199 33 Y CA 0.486 58.636 58.100 0.084 0.000 1.425 33 Y CB 0.307 38.850 38.460 0.138 0.000 1.291 33 Y HN 0.320 nan 8.280 nan 0.000 0.562 34 I N 4.226 124.909 120.570 0.188 0.000 2.339 34 I HA 0.217 4.387 4.170 -0.000 0.000 0.290 34 I C -0.610 175.549 176.117 0.071 0.000 0.994 34 I CA -0.288 61.057 61.300 0.076 0.000 1.191 34 I CB 0.824 38.866 38.000 0.071 0.000 1.343 34 I HN 0.584 nan 8.210 nan 0.000 0.458 35 N N 4.761 123.423 118.700 -0.063 0.000 2.443 35 N HA 0.569 5.309 4.740 -0.000 0.000 0.293 35 N C -1.657 173.687 175.510 -0.278 0.000 1.159 35 N CA -0.462 52.590 53.050 0.003 0.000 0.904 35 N CB 1.085 39.668 38.487 0.159 0.000 1.214 35 N HN 0.368 nan 8.380 nan 0.000 0.513 36 W N 0.939 122.164 121.300 -0.124 0.000 2.683 36 W HA 0.588 5.247 4.660 -0.000 0.000 0.329 36 W C -0.669 175.732 176.519 -0.197 0.000 1.037 36 W CA -0.471 56.796 57.345 -0.129 0.000 1.232 36 W CB 1.071 30.430 29.460 -0.169 0.000 1.390 36 W HN 0.167 nan 8.180 nan 0.000 0.465 37 M N 3.165 122.913 119.600 0.248 0.000 2.644 37 M HA 0.598 5.078 4.480 -0.000 0.000 0.304 37 M C -0.380 176.048 176.300 0.213 0.000 1.215 37 M CA -0.887 54.555 55.300 0.236 0.000 0.871 37 M CB 2.586 35.426 32.600 0.401 0.000 1.740 37 M HN 0.403 nan 8.290 nan 0.000 0.464 38 R N 0.601 121.140 120.500 0.065 0.000 2.686 38 R HA 0.651 4.991 4.340 -0.000 0.000 0.286 38 R C -1.453 174.830 176.300 -0.029 0.000 0.969 38 R CA -0.881 55.096 56.100 -0.204 0.000 0.898 38 R CB 1.687 31.650 30.300 -0.563 0.000 1.183 38 R HN 0.710 nan 8.270 nan 0.000 0.456 39 Q N 2.653 122.395 119.800 -0.097 0.000 2.413 39 Q HA 0.286 4.626 4.340 -0.000 0.000 0.258 39 Q C -0.814 175.159 176.000 -0.044 0.000 1.037 39 Q CA -0.807 55.014 55.803 0.031 0.000 0.764 39 Q CB 1.261 30.110 28.738 0.186 0.000 1.217 39 Q HN 0.444 nan 8.270 nan 0.000 0.490 40 R N 4.006 124.504 120.500 -0.003 0.000 2.489 40 R HA 0.030 4.370 4.340 -0.000 0.000 0.287 40 R C -1.805 174.511 176.300 0.028 0.000 1.053 40 R CA -1.225 54.882 56.100 0.012 0.000 1.036 40 R CB 0.459 30.786 30.300 0.045 0.000 0.966 40 R HN 0.568 nan 8.270 nan 0.000 0.432 41 P HA -0.225 nan 4.420 nan 0.000 0.225 41 P C 0.824 178.148 177.300 0.041 0.000 1.154 41 P CA 1.885 65.006 63.100 0.035 0.000 0.933 41 P CB 0.135 31.866 31.700 0.052 0.000 0.790 42 G N -2.365 106.462 108.800 0.046 0.000 3.523 42 G HA2 0.076 4.036 3.960 -0.000 0.000 0.270 42 G HA3 0.076 4.036 3.960 -0.000 0.000 0.270 42 G C 0.303 175.229 174.900 0.043 0.000 1.134 42 G CA -0.094 45.033 45.100 0.045 0.000 0.825 42 G HN 0.176 nan 8.290 nan 0.000 0.534 43 Q N -0.662 119.167 119.800 0.047 0.000 2.633 43 Q HA 0.577 4.917 4.340 -0.000 0.000 0.292 43 Q C 0.304 176.339 176.000 0.059 0.000 1.089 43 Q CA -0.708 55.126 55.803 0.052 0.000 0.811 43 Q CB 1.244 30.016 28.738 0.057 0.000 1.472 43 Q HN 0.126 nan 8.270 nan 0.000 0.464 44 G N -0.184 108.654 108.800 0.063 0.000 2.510 44 G HA2 0.545 4.505 3.960 -0.000 0.000 0.280 44 G HA3 0.545 4.505 3.960 -0.000 0.000 0.280 44 G C -0.527 174.435 174.900 0.103 0.000 1.386 44 G CA -0.678 44.464 45.100 0.070 0.000 1.047 44 G HN 0.320 nan 8.290 nan 0.000 0.527 45 L N 0.125 121.419 121.223 0.118 0.000 2.349 45 L HA 0.368 4.708 4.340 -0.000 0.000 0.275 45 L C 0.183 177.172 176.870 0.198 0.000 1.115 45 L CA -0.004 54.943 54.840 0.178 0.000 0.820 45 L CB 1.120 43.291 42.059 0.188 0.000 1.135 45 L HN 0.465 nan 8.230 nan 0.000 0.445 46 E N 1.770 122.106 120.200 0.228 0.000 2.210 46 E HA 0.168 4.518 4.350 -0.000 0.000 0.266 46 E C -1.560 175.231 176.600 0.318 0.000 0.883 46 E CA -0.736 55.825 56.400 0.268 0.000 0.761 46 E CB 1.927 31.786 29.700 0.266 0.000 1.156 46 E HN 0.393 nan 8.360 nan 0.000 0.412 47 W N 5.185 126.584 121.300 0.165 0.000 2.345 47 W HA 0.260 4.920 4.660 0.000 0.000 0.308 47 W C 0.041 176.634 176.519 0.123 0.000 1.273 47 W CA -0.127 57.299 57.345 0.135 0.000 1.243 47 W CB 0.377 29.907 29.460 0.117 0.000 1.260 47 W HN 0.648 nan 8.180 nan 0.000 0.509 48 I N 4.279 124.520 120.570 -0.548 0.000 2.364 48 I HA 0.283 4.453 4.170 -0.000 0.000 0.241 48 I C 1.505 177.071 176.117 -0.917 0.000 1.082 48 I CA 1.156 61.962 61.300 -0.823 0.000 1.401 48 I CB -0.478 36.975 38.000 -0.911 0.000 1.126 48 I HN 0.554 nan 8.210 nan 0.000 0.429 49 G N 0.228 108.219 108.800 -1.349 0.000 2.348 49 G HA2 0.524 4.484 3.960 -0.000 0.000 0.296 49 G HA3 0.524 4.484 3.960 -0.000 0.000 0.296 49 G C -1.556 173.007 174.900 -0.563 0.000 1.258 49 G CA -0.664 43.711 45.100 -1.208 0.000 0.868 49 G HN 0.292 nan 8.290 nan 0.000 0.488 50 R N -1.430 119.107 120.500 0.062 0.000 2.728 50 R HA 0.833 5.173 4.340 -0.000 0.000 0.274 50 R C -1.345 175.191 176.300 0.392 0.000 1.030 50 R CA -0.805 55.502 56.100 0.346 0.000 0.876 50 R CB 1.276 31.904 30.300 0.548 0.000 1.259 50 R HN 1.087 nan 8.270 nan 0.000 0.468 51 I N -1.012 119.815 120.570 0.428 0.000 3.747 51 I HA 0.536 4.706 4.170 -0.000 0.000 0.292 51 I C -2.591 173.593 176.117 0.111 0.000 1.173 51 I CA -1.700 59.764 61.300 0.274 0.000 1.233 51 I CB 2.541 40.655 38.000 0.189 0.000 1.254 51 I HN 0.578 nan 8.210 nan 0.000 0.419 52 P HA 0.356 nan 4.420 nan 0.000 0.448 52 P C 0.610 177.776 177.300 -0.223 0.000 1.005 52 P CA 1.311 64.198 63.100 -0.354 0.000 1.923 52 P CB 0.630 31.775 31.700 -0.925 0.000 1.183 53 A N 0.922 123.592 122.820 -0.250 0.000 1.915 53 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 53 A C 2.145 179.666 177.584 -0.104 0.000 1.198 53 A CA 3.228 55.172 52.037 -0.156 0.000 0.647 53 A CB -1.586 17.310 19.000 -0.174 0.000 0.825 53 A HN 0.348 nan 8.150 nan 0.000 0.456 54 S N -3.578 112.051 115.700 -0.118 0.000 2.505 54 S HA 0.422 4.892 4.470 -0.000 0.000 0.216 54 S C 1.482 176.047 174.600 -0.059 0.000 1.018 54 S CA 1.124 59.278 58.200 -0.078 0.000 0.911 54 S CB 0.117 63.269 63.200 -0.081 0.000 0.818 54 S HN 2.047 nan 8.310 nan 0.000 0.497 55 G N 2.255 111.014 108.800 -0.069 0.000 2.155 55 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.257 55 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.257 55 G C 0.233 175.109 174.900 -0.040 0.000 0.983 55 G CA 0.511 45.592 45.100 -0.032 0.000 0.676 55 G HN 1.184 nan 8.290 nan 0.000 0.528 56 T N -0.568 113.945 114.554 -0.069 0.000 2.898 56 T HA 0.612 4.962 4.350 -0.000 0.000 0.301 56 T C 0.432 175.062 174.700 -0.117 0.000 1.049 56 T CA 0.715 62.754 62.100 -0.101 0.000 1.095 56 T CB 1.894 70.699 68.868 -0.106 0.000 0.976 56 T HN 1.404 nan 8.240 nan 0.000 0.539 57 T N -0.817 113.597 114.554 -0.233 0.000 2.883 57 T HA 0.636 4.986 4.350 -0.000 0.000 0.296 57 T C -1.635 172.785 174.700 -0.467 0.000 1.117 57 T CA -0.989 61.005 62.100 -0.175 0.000 1.006 57 T CB 1.181 70.021 68.868 -0.046 0.000 1.191 57 T HN 0.683 nan 8.240 nan 0.000 0.508 58 Y N -0.339 120.080 120.300 0.198 0.000 2.421 58 Y HA 0.676 5.226 4.550 0.000 0.000 0.339 58 Y C 0.189 176.183 175.900 0.157 0.000 0.996 58 Y CA -0.852 57.377 58.100 0.215 0.000 1.046 58 Y CB 2.758 41.401 38.460 0.305 0.000 1.226 58 Y HN 0.815 nan 8.280 nan 0.000 0.445 59 S N 0.550 116.411 115.700 0.269 0.000 2.638 59 S HA 0.556 5.026 4.470 -0.000 0.000 0.302 59 S C -0.717 174.042 174.600 0.266 0.000 1.096 59 S CA -1.033 57.253 58.200 0.144 0.000 0.953 59 S CB 1.658 64.929 63.200 0.118 0.000 1.107 59 S HN 0.535 nan 8.310 nan 0.000 0.503 60 S N 2.585 118.443 115.700 0.263 0.000 2.565 60 S HA 0.104 4.574 4.470 -0.000 0.000 0.276 60 S C 0.344 175.093 174.600 0.249 0.000 1.326 60 S CA -0.695 57.721 58.200 0.360 0.000 1.045 60 S CB 0.251 63.733 63.200 0.469 0.000 0.918 60 S HN 0.690 nan 8.310 nan 0.000 0.505 61 E N 3.492 123.806 120.200 0.191 0.000 1.800 61 E HA 0.087 4.437 4.350 -0.000 0.000 0.262 61 E C 0.095 176.731 176.600 0.061 0.000 1.219 61 E CA 0.159 56.628 56.400 0.115 0.000 1.051 61 E CB -0.285 29.473 29.700 0.097 0.000 1.074 61 E HN 0.846 nan 8.360 nan 0.000 0.433 62 M N 0.892 120.507 119.600 0.025 0.000 1.416 62 M HA -0.017 4.463 4.480 -0.000 0.000 0.212 62 M C -0.348 175.803 176.300 -0.249 0.000 0.851 62 M CA 0.055 55.273 55.300 -0.136 0.000 0.831 62 M CB 0.029 32.505 32.600 -0.206 0.000 1.820 62 M HN 0.217 nan 8.290 nan 0.000 0.728 63 F N 1.265 121.235 119.950 0.033 0.000 2.749 63 F HA 0.274 4.801 4.527 -0.000 0.000 0.300 63 F C 1.645 177.442 175.800 -0.006 0.000 1.103 63 F CA 0.151 58.156 58.000 0.008 0.000 1.342 63 F CB 0.140 39.133 39.000 -0.011 0.000 1.098 63 F HN 0.037 nan 8.300 nan 0.000 0.586 64 K N 1.164 121.652 120.400 0.146 0.000 2.071 64 K HA -0.253 4.067 4.320 -0.000 0.000 0.217 64 K C 1.576 178.212 176.600 0.060 0.000 1.054 64 K CA 2.340 58.681 56.287 0.091 0.000 0.937 64 K CB -0.460 32.081 32.500 0.068 0.000 0.719 64 K HN 0.361 nan 8.250 nan 0.000 0.454 65 D N -1.328 119.098 120.400 0.043 0.000 2.346 65 D HA -0.042 4.598 4.640 -0.000 0.000 0.206 65 D C 1.251 177.566 176.300 0.026 0.000 1.001 65 D CA 0.623 54.637 54.000 0.023 0.000 0.871 65 D CB -0.002 40.803 40.800 0.009 0.000 0.943 65 D HN 0.104 nan 8.370 nan 0.000 0.518 66 K N -0.156 120.276 120.400 0.054 0.000 2.374 66 K HA 0.460 4.780 4.320 -0.000 0.000 0.196 66 K C -0.588 176.078 176.600 0.110 0.000 1.023 66 K CA -0.003 56.329 56.287 0.075 0.000 1.103 66 K CB 0.479 33.021 32.500 0.070 0.000 0.848 66 K HN 0.175 nan 8.250 nan 0.000 0.528 67 A N 0.088 122.960 122.820 0.087 0.000 2.513 67 A HA 0.440 4.760 4.320 -0.000 0.000 0.296 67 A C -1.188 176.369 177.584 -0.046 0.000 1.052 67 A CA -0.692 51.346 52.037 0.001 0.000 0.714 67 A CB 1.702 20.712 19.000 0.016 0.000 1.279 67 A HN 0.029 nan 8.150 nan 0.000 0.397 68 T N 3.427 117.915 114.554 -0.110 0.000 2.906 68 T HA 0.530 4.880 4.350 -0.000 0.000 0.302 68 T C -0.369 174.256 174.700 -0.126 0.000 1.002 68 T CA -0.304 61.742 62.100 -0.090 0.000 0.988 68 T CB 0.511 69.338 68.868 -0.067 0.000 0.972 68 T HN 0.517 nan 8.240 nan 0.000 0.447 69 L N 3.365 124.534 121.223 -0.091 0.000 2.357 69 L HA 0.787 5.127 4.340 -0.000 0.000 0.273 69 L C 0.382 177.274 176.870 0.037 0.000 1.080 69 L CA -0.644 54.163 54.840 -0.055 0.000 0.803 69 L CB 1.126 43.191 42.059 0.011 0.000 1.174 69 L HN 0.691 nan 8.230 nan 0.000 0.443 70 T N -0.052 114.576 114.554 0.122 0.000 2.739 70 T HA 0.636 4.986 4.350 -0.000 0.000 0.303 70 T C -0.655 174.219 174.700 0.290 0.000 1.389 70 T CA -0.715 61.486 62.100 0.168 0.000 1.001 70 T CB 2.123 71.077 68.868 0.142 0.000 1.436 70 T HN 0.538 nan 8.240 nan 0.000 0.500 71 V N -2.002 118.083 119.914 0.285 0.000 3.159 71 V HA 0.924 5.044 4.120 -0.000 0.000 0.308 71 V C -2.006 174.291 176.094 0.340 0.000 1.190 71 V CA -0.912 61.608 62.300 0.367 0.000 1.037 71 V CB 2.291 34.356 31.823 0.403 0.000 1.060 71 V HN 0.937 nan 8.190 nan 0.000 0.437 72 D N 1.223 121.819 120.400 0.327 0.000 2.469 72 D HA 0.413 5.053 4.640 -0.000 0.000 0.251 72 D C 1.082 177.474 176.300 0.153 0.000 1.173 72 D CA 0.422 54.557 54.000 0.225 0.000 0.882 72 D CB 2.085 43.037 40.800 0.254 0.000 1.129 72 D HN 0.966 nan 8.370 nan 0.000 0.549 73 T N 0.109 114.775 114.554 0.186 0.000 2.915 73 T HA -0.091 4.259 4.350 -0.000 0.000 0.269 73 T C 1.716 176.458 174.700 0.070 0.000 1.071 73 T CA 0.958 63.180 62.100 0.203 0.000 1.132 73 T CB -0.006 68.959 68.868 0.161 0.000 0.878 73 T HN 0.153 nan 8.240 nan 0.000 0.479 74 S N 2.122 117.845 115.700 0.038 0.000 2.382 74 S HA -0.058 4.412 4.470 -0.000 0.000 0.228 74 S C 2.110 176.686 174.600 -0.040 0.000 1.027 74 S CA 1.441 59.643 58.200 0.004 0.000 0.991 74 S CB -0.339 62.867 63.200 0.012 0.000 0.823 74 S HN 0.863 nan 8.310 nan 0.000 0.469 75 S N 0.312 115.970 115.700 -0.070 0.000 2.593 75 S HA 0.274 4.744 4.470 -0.000 0.000 0.236 75 S C 0.089 174.511 174.600 -0.298 0.000 0.991 75 S CA -0.420 57.702 58.200 -0.131 0.000 0.963 75 S CB -0.308 62.849 63.200 -0.072 0.000 0.865 75 S HN 0.395 nan 8.310 nan 0.000 0.488 76 N N 1.489 119.925 118.700 -0.440 0.000 2.716 76 N HA -0.154 4.586 4.740 -0.000 0.000 0.250 76 N C -0.411 174.318 175.510 -1.302 0.000 1.033 76 N CA 1.493 53.928 53.050 -1.025 0.000 0.727 76 N CB -1.758 36.357 38.487 -0.619 0.000 0.950 76 N HN 0.707 nan 8.380 nan 0.000 0.541 77 T N -2.554 111.414 114.554 -0.978 0.000 2.893 77 T HA 0.813 5.163 4.350 -0.000 0.000 0.293 77 T C -0.553 173.884 174.700 -0.438 0.000 1.027 77 T CA -0.150 61.543 62.100 -0.678 0.000 0.988 77 T CB 1.617 70.154 68.868 -0.551 0.000 1.043 77 T HN 0.337 nan 8.240 nan 0.000 0.461 78 A N 3.275 125.977 122.820 -0.197 0.000 2.294 78 A HA 0.853 5.173 4.320 -0.000 0.000 0.330 78 A C -1.557 175.946 177.584 -0.135 0.000 1.133 78 A CA -0.663 51.430 52.037 0.093 0.000 0.836 78 A CB 0.656 19.908 19.000 0.421 0.000 1.190 78 A HN 0.849 nan 8.150 nan 0.000 0.492 79 Y N -0.434 120.012 120.300 0.243 0.000 2.512 79 Y HA 0.654 5.204 4.550 -0.000 0.000 0.348 79 Y C -0.253 175.549 175.900 -0.164 0.000 0.990 79 Y CA -0.613 57.529 58.100 0.071 0.000 1.033 79 Y CB 2.102 40.561 38.460 -0.002 0.000 1.259 79 Y HN 0.675 nan 8.280 nan 0.000 0.461 80 I N 2.035 122.380 120.570 -0.375 0.000 2.545 80 I HA 0.451 4.621 4.170 -0.000 0.000 0.292 80 I C -1.336 174.530 176.117 -0.419 0.000 1.040 80 I CA -0.513 60.369 61.300 -0.697 0.000 1.068 80 I CB 1.775 38.839 38.000 -1.561 0.000 1.251 80 I HN 0.699 nan 8.210 nan 0.000 0.424 81 Q N 6.855 126.471 119.800 -0.306 0.000 2.387 81 Q HA 0.787 5.127 4.340 -0.000 0.000 0.273 81 Q C -1.946 173.936 176.000 -0.195 0.000 1.089 81 Q CA -0.853 54.823 55.803 -0.211 0.000 0.824 81 Q CB 2.494 31.148 28.738 -0.141 0.000 1.367 81 Q HN 0.699 nan 8.270 nan 0.000 0.443 82 L N 1.446 122.675 121.223 0.011 0.000 2.735 82 L HA 0.265 4.605 4.340 -0.000 0.000 0.258 82 L C -0.839 176.052 176.870 0.034 0.000 0.920 82 L CA -0.488 54.368 54.840 0.026 0.000 0.958 82 L CB 2.239 44.310 42.059 0.019 0.000 1.499 82 L HN 0.817 nan 8.230 nan 0.000 0.441 83 S N 0.207 115.936 115.700 0.048 0.000 2.776 83 S HA 0.801 5.271 4.470 -0.000 0.000 0.306 83 S C -0.232 174.416 174.600 0.080 0.000 1.114 83 S CA -0.795 57.437 58.200 0.053 0.000 0.973 83 S CB 1.775 65.000 63.200 0.041 0.000 1.250 83 S HN 0.645 nan 8.310 nan 0.000 0.549 84 S N 1.050 116.803 115.700 0.088 0.000 3.066 84 S HA -0.067 4.403 4.470 -0.000 0.000 0.845 84 S C -0.194 174.447 174.600 0.067 0.000 0.957 84 S CA 0.709 58.953 58.200 0.073 0.000 1.344 84 S CB -1.320 61.911 63.200 0.053 0.000 0.987 84 S HN 0.944 nan 8.310 nan 0.000 0.359 85 E N 0.995 121.236 120.200 0.068 0.000 2.297 85 E HA -0.282 4.068 4.350 -0.000 0.000 0.228 85 E C 0.113 176.759 176.600 0.078 0.000 1.213 85 E CA 0.946 57.383 56.400 0.062 0.000 0.712 85 E CB -0.764 28.961 29.700 0.042 0.000 1.202 85 E HN 0.713 nan 8.360 nan 0.000 0.376 86 D N -2.149 118.316 120.400 0.108 0.000 1.779 86 D HA -0.062 4.578 4.640 -0.000 0.000 0.814 86 D C -0.599 175.824 176.300 0.206 0.000 0.417 86 D CA 0.652 54.748 54.000 0.159 0.000 1.336 86 D CB -0.367 40.512 40.800 0.131 0.000 1.059 86 D HN 0.075 nan 8.370 nan 0.000 0.370 87 S N 0.908 116.704 115.700 0.161 0.000 2.546 87 S HA 0.582 5.052 4.470 -0.000 0.000 0.290 87 S C 0.273 174.954 174.600 0.135 0.000 1.262 87 S CA 0.613 58.914 58.200 0.169 0.000 1.083 87 S CB 0.947 64.231 63.200 0.140 0.000 0.859 87 S HN 0.585 nan 8.310 nan 0.000 0.495 88 A N 3.221 126.134 122.820 0.155 0.000 2.511 88 A HA 0.681 5.001 4.320 -0.000 0.000 0.293 88 A C -1.045 176.474 177.584 -0.109 0.000 1.098 88 A CA -0.836 51.174 52.037 -0.045 0.000 0.643 88 A CB 0.581 19.449 19.000 -0.220 0.000 1.302 88 A HN 0.546 nan 8.150 nan 0.000 0.446 89 V N 0.139 119.888 119.914 -0.276 0.000 2.509 89 V HA 0.470 4.590 4.120 -0.000 0.000 0.284 89 V C -1.183 174.534 176.094 -0.628 0.000 1.047 89 V CA -0.046 62.049 62.300 -0.342 0.000 0.952 89 V CB 0.640 32.213 31.823 -0.417 0.000 0.988 89 V HN 0.644 nan 8.190 nan 0.000 0.469 90 Y N 3.702 123.827 120.300 -0.293 0.000 2.447 90 Y HA 0.575 5.125 4.550 -0.000 0.000 0.325 90 Y C -0.290 175.566 175.900 -0.074 0.000 0.976 90 Y CA -0.595 57.452 58.100 -0.088 0.000 1.280 90 Y CB 1.082 39.584 38.460 0.070 0.000 1.104 90 Y HN 0.507 nan 8.280 nan 0.000 0.486 91 F N 2.650 122.792 119.950 0.321 0.000 2.394 91 F HA 0.472 4.999 4.527 -0.000 0.000 0.340 91 F C 0.638 176.413 175.800 -0.041 0.000 1.105 91 F CA -1.017 57.120 58.000 0.229 0.000 1.124 91 F CB 0.693 39.934 39.000 0.402 0.000 1.145 91 F HN 0.435 nan 8.300 nan 0.000 0.505 92 c N 1.583 120.040 118.600 -0.239 0.000 2.366 92 c HA 0.978 5.548 4.570 -0.000 0.000 0.345 92 c C -0.179 173.642 174.090 -0.449 0.000 1.209 92 c CA -0.747 55.073 56.329 -0.849 0.000 2.050 92 c CB 0.266 41.961 42.510 -1.358 0.000 2.359 92 c HN 1.064 nan 8.230 nan 0.000 0.527 93 A N 3.019 125.495 122.820 -0.573 0.000 2.488 93 A HA 0.734 5.054 4.320 -0.000 0.000 0.298 93 A C -0.517 176.818 177.584 -0.415 0.000 1.044 93 A CA -0.574 51.066 52.037 -0.662 0.000 0.693 93 A CB 0.945 19.045 19.000 -1.499 0.000 1.272 93 A HN 1.015 nan 8.150 nan 0.000 0.402 94 R N 1.457 121.796 120.500 -0.268 0.000 2.442 94 R HA 0.513 4.853 4.340 -0.000 0.000 0.291 94 R C -0.015 176.188 176.300 -0.162 0.000 1.069 94 R CA 0.297 56.305 56.100 -0.154 0.000 1.022 94 R CB 0.707 30.902 30.300 -0.175 0.000 0.976 94 R HN 0.914 nan 8.270 nan 0.000 0.443 95 A N 4.089 126.897 122.820 -0.020 0.000 2.276 95 A HA 0.176 4.496 4.320 -0.000 0.000 0.316 95 A C -0.587 177.110 177.584 0.188 0.000 1.229 95 A CA -0.766 51.298 52.037 0.045 0.000 0.851 95 A CB 1.025 20.088 19.000 0.105 0.000 1.165 95 A HN 0.794 nan 8.150 nan 0.000 0.513 96 D N 0.246 120.719 120.400 0.123 0.000 2.361 96 D HA 0.264 4.904 4.640 -0.000 0.000 0.239 96 D C -1.032 175.490 176.300 0.371 0.000 1.200 96 D CA 0.825 54.980 54.000 0.259 0.000 0.915 96 D CB 0.289 41.142 40.800 0.089 0.000 1.170 96 D HN 0.447 nan 8.370 nan 0.000 0.444 97 Y N -0.434 120.011 120.300 0.241 0.000 2.524 97 Y HA 0.515 5.065 4.550 0.000 0.000 0.347 97 Y C 0.232 176.179 175.900 0.078 0.000 1.005 97 Y CA 0.592 58.758 58.100 0.111 0.000 1.025 97 Y CB 1.923 40.400 38.460 0.029 0.000 1.275 97 Y HN 0.660 nan 8.280 nan 0.000 0.460 98 G N 2.684 111.219 108.800 -0.442 0.000 2.459 98 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.685 98 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.685 98 G C -0.917 173.928 174.900 -0.092 0.000 1.303 98 G CA -0.746 44.246 45.100 -0.179 0.000 0.907 98 G HN 0.832 nan 8.290 nan 0.000 0.632 99 F N 1.207 121.077 119.950 -0.133 0.000 2.302 99 F HA 0.157 4.684 4.527 -0.000 0.000 0.368 99 F C 1.607 177.364 175.800 -0.072 0.000 1.283 99 F CA 0.666 58.609 58.000 -0.094 0.000 1.424 99 F CB -0.555 38.411 39.000 -0.057 0.000 1.613 99 F HN 0.309 nan 8.300 nan 0.000 0.653 100 M N 1.959 121.523 119.600 -0.061 0.000 2.319 100 M HA 0.075 4.555 4.480 -0.000 0.000 0.343 100 M C 0.950 177.203 176.300 -0.079 0.000 1.364 100 M CA -0.228 54.977 55.300 -0.158 0.000 1.292 100 M CB 0.271 32.675 32.600 -0.327 0.000 1.432 100 M HN 0.212 nan 8.290 nan 0.000 0.448 101 D N 1.337 121.618 120.400 -0.198 0.000 2.183 101 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 101 D C -0.418 175.600 176.300 -0.470 0.000 0.962 101 D CA 1.252 55.034 54.000 -0.364 0.000 0.849 101 D CB -0.026 40.426 40.800 -0.581 0.000 0.978 101 D HN 0.340 nan 8.370 nan 0.000 0.488 102 Y N -0.717 119.556 120.300 -0.044 0.000 2.326 102 Y HA 0.431 4.981 4.550 0.000 0.000 0.331 102 Y C -0.740 175.142 175.900 -0.030 0.000 0.962 102 Y CA -1.420 56.690 58.100 0.016 0.000 1.167 102 Y CB 0.970 39.386 38.460 -0.073 0.000 1.148 102 Y HN -0.172 nan 8.280 nan 0.000 0.463 103 W N 1.363 122.699 121.300 0.059 0.000 2.578 103 W HA 0.704 5.364 4.660 -0.000 0.000 0.346 103 W C 0.593 177.139 176.519 0.045 0.000 1.075 103 W CA -0.949 56.401 57.345 0.010 0.000 1.233 103 W CB 1.234 30.651 29.460 -0.072 0.000 1.358 103 W HN 0.680 nan 8.180 nan 0.000 0.574 104 G N 0.660 109.628 108.800 0.280 0.000 2.580 104 G HA2 0.148 4.108 3.960 -0.000 0.000 0.278 104 G HA3 0.148 4.108 3.960 -0.000 0.000 0.278 104 G C 0.379 175.483 174.900 0.339 0.000 1.212 104 G CA -0.388 44.849 45.100 0.229 0.000 0.939 104 G HN 0.451 nan 8.290 nan 0.000 0.513 105 Q N -0.392 119.557 119.800 0.248 0.000 2.311 105 Q HA 0.178 4.518 4.340 -0.000 0.000 0.203 105 Q C 1.228 177.420 176.000 0.319 0.000 0.954 105 Q CA 1.019 56.964 55.803 0.236 0.000 0.885 105 Q CB 0.137 28.957 28.738 0.136 0.000 0.963 105 Q HN 1.178 nan 8.270 nan 0.000 0.471 106 G N 0.252 109.228 108.800 0.293 0.000 2.742 106 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.686 106 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.686 106 G C -0.890 174.011 174.900 0.001 0.000 1.220 106 G CA -0.600 44.501 45.100 0.002 0.000 0.783 106 G HN -0.007 nan 8.290 nan 0.000 0.646 107 T N 0.961 115.500 114.554 -0.025 0.000 2.848 107 T HA 0.671 5.021 4.350 -0.000 0.000 0.285 107 T C -0.006 174.731 174.700 0.062 0.000 0.995 107 T CA -0.129 62.004 62.100 0.054 0.000 0.970 107 T CB 1.795 70.735 68.868 0.120 0.000 0.976 107 T HN 0.946 nan 8.240 nan 0.000 0.441 108 S N 2.201 117.925 115.700 0.039 0.000 2.442 108 S HA 0.607 5.077 4.470 -0.000 0.000 0.297 108 S C -0.482 174.164 174.600 0.076 0.000 1.131 108 S CA -0.554 57.673 58.200 0.045 0.000 1.092 108 S CB 0.306 63.502 63.200 -0.007 0.000 0.998 108 S HN 0.495 nan 8.310 nan 0.000 0.478 109 V N 5.702 125.701 119.914 0.142 0.000 2.349 109 V HA 0.388 4.508 4.120 -0.000 0.000 0.284 109 V C -0.178 175.992 176.094 0.126 0.000 1.014 109 V CA -0.697 61.677 62.300 0.124 0.000 0.826 109 V CB 1.435 33.330 31.823 0.121 0.000 1.009 109 V HN 0.914 nan 8.190 nan 0.000 0.431 110 T N 4.187 118.795 114.554 0.090 0.000 2.795 110 T HA 0.618 4.968 4.350 -0.000 0.000 0.282 110 T C -0.244 174.543 174.700 0.146 0.000 0.980 110 T CA -0.496 61.671 62.100 0.112 0.000 1.012 110 T CB 1.726 70.627 68.868 0.055 0.000 0.936 110 T HN 0.309 nan 8.240 nan 0.000 0.457 111 V N 2.912 122.924 119.914 0.164 0.000 2.357 111 V HA 0.661 4.781 4.120 -0.000 0.000 0.281 111 V C -0.184 175.997 176.094 0.146 0.000 1.015 111 V CA -0.467 61.917 62.300 0.139 0.000 0.827 111 V CB 0.910 32.793 31.823 0.100 0.000 1.018 111 V HN 0.991 nan 8.190 nan 0.000 0.432 112 S N 1.422 117.212 115.700 0.150 0.000 2.643 112 S HA 0.450 4.920 4.470 -0.000 0.000 0.270 112 S C 1.073 175.668 174.600 -0.008 0.000 1.166 112 S CA -0.042 58.207 58.200 0.082 0.000 0.815 112 S CB 1.977 65.273 63.200 0.161 0.000 1.139 112 S HN 0.905 nan 8.310 nan 0.000 0.472 113 S N 1.581 117.216 115.700 -0.108 0.000 2.420 113 S HA -0.291 4.179 4.470 -0.000 0.000 0.278 113 S C 1.152 175.695 174.600 -0.094 0.000 1.111 113 S CA 1.764 59.887 58.200 -0.128 0.000 1.315 113 S CB -0.714 62.367 63.200 -0.197 0.000 1.226 113 S HN 1.731 nan 8.310 nan 0.000 0.444 114 A N -0.842 121.902 122.820 -0.127 0.000 2.502 114 A HA 0.365 4.685 4.320 -0.000 0.000 0.253 114 A C 0.660 178.123 177.584 -0.202 0.000 0.938 114 A CA -0.024 51.817 52.037 -0.325 0.000 1.086 114 A CB 0.231 18.760 19.000 -0.786 0.000 1.176 114 A HN 0.223 nan 8.150 nan 0.000 0.499 115 K N 0.104 120.474 120.400 -0.050 0.000 2.331 115 K HA -0.228 4.092 4.320 -0.000 0.000 0.101 115 K C -0.135 176.553 176.600 0.148 0.000 1.213 115 K CA 1.879 58.191 56.287 0.042 0.000 0.650 115 K CB -1.200 31.315 32.500 0.025 0.000 0.464 115 K HN 0.455 nan 8.250 nan 0.000 1.054 116 T N 1.369 116.016 114.554 0.154 0.000 3.233 116 T HA 0.149 4.499 4.350 -0.000 0.000 0.324 116 T C -1.261 173.559 174.700 0.200 0.000 0.992 116 T CA -0.324 61.919 62.100 0.240 0.000 1.414 116 T CB 0.697 69.688 68.868 0.204 0.000 0.935 116 T HN 0.327 nan 8.240 nan 0.000 0.544 117 T N 3.012 117.686 114.554 0.200 0.000 2.751 117 T HA 0.479 4.829 4.350 -0.000 0.000 0.290 117 T C 0.919 175.676 174.700 0.095 0.000 0.919 117 T CA -0.433 61.745 62.100 0.131 0.000 1.136 117 T CB 0.515 69.451 68.868 0.114 0.000 0.875 117 T HN 0.681 nan 8.240 nan 0.000 0.532 118 A N 6.380 129.238 122.820 0.064 0.000 2.466 118 A HA 0.434 4.754 4.320 -0.000 0.000 0.238 118 A C -1.913 175.625 177.584 -0.077 0.000 1.074 118 A CA -1.287 50.745 52.037 -0.008 0.000 0.774 118 A CB -0.188 18.838 19.000 0.042 0.000 1.015 118 A HN 0.545 nan 8.150 nan 0.000 0.498 119 P HA 0.306 nan 4.420 nan 0.000 0.287 119 P C -2.805 174.384 177.300 -0.185 0.000 1.281 119 P CA -1.250 61.729 63.100 -0.202 0.000 0.781 119 P CB 0.748 32.202 31.700 -0.409 0.000 0.903 120 P HA 0.210 nan 4.420 nan 0.000 0.297 120 P C -0.840 176.074 177.300 -0.643 0.000 1.319 120 P CA -0.543 62.364 63.100 -0.321 0.000 0.810 120 P CB 1.502 33.069 31.700 -0.223 0.000 0.947 121 V N 5.598 125.195 119.914 -0.528 0.000 2.459 121 V HA 0.558 4.678 4.120 -0.000 0.000 0.295 121 V C -1.670 174.228 176.094 -0.327 0.000 1.029 121 V CA -0.597 61.425 62.300 -0.463 0.000 0.874 121 V CB 0.900 32.564 31.823 -0.265 0.000 0.985 121 V HN 0.306 nan 8.190 nan 0.000 0.438 122 Y N 5.578 125.871 120.300 -0.010 0.000 2.331 122 Y HA 0.619 5.169 4.550 0.000 0.000 0.334 122 Y C -2.328 173.584 175.900 0.019 0.000 0.960 122 Y CA -3.315 54.791 58.100 0.010 0.000 1.130 122 Y CB 1.615 40.087 38.460 0.020 0.000 1.164 122 Y HN 0.509 nan 8.280 nan 0.000 0.458 123 P HA 0.076 nan 4.420 nan 0.000 0.266 123 P C -0.445 176.927 177.300 0.121 0.000 1.195 123 P CA 0.143 63.321 63.100 0.131 0.000 0.768 123 P CB 0.740 32.517 31.700 0.127 0.000 0.838 124 L N 2.324 123.604 121.223 0.096 0.000 2.504 124 L HA 0.408 4.748 4.340 -0.000 0.000 0.249 124 L C 0.419 177.277 176.870 -0.020 0.000 1.120 124 L CA -0.536 54.340 54.840 0.060 0.000 0.997 124 L CB 0.283 42.387 42.059 0.076 0.000 1.349 124 L HN 0.384 nan 8.230 nan 0.000 0.439 125 A N 3.554 126.372 122.820 -0.002 0.000 2.401 125 A HA 0.597 4.917 4.320 -0.000 0.000 0.259 125 A C -2.006 175.581 177.584 0.004 0.000 1.103 125 A CA -0.977 51.037 52.037 -0.039 0.000 0.789 125 A CB -0.119 18.974 19.000 0.154 0.000 1.035 125 A HN 0.374 nan 8.150 nan 0.000 0.491 126 P HA 0.038 nan 4.420 nan 0.000 0.269 126 P C 1.376 178.732 177.300 0.093 0.000 1.185 126 P CA 0.372 63.502 63.100 0.051 0.000 0.769 126 P CB 0.154 31.934 31.700 0.133 0.000 0.809 127 V N 1.205 121.158 119.914 0.064 0.000 2.300 127 V HA -0.434 3.686 4.120 -0.000 0.000 0.247 127 V C 1.480 177.617 176.094 0.071 0.000 1.018 127 V CA 1.468 63.803 62.300 0.058 0.000 1.089 127 V CB -2.058 29.791 31.823 0.043 0.000 0.741 127 V HN 0.936 nan 8.190 nan 0.000 0.500 128 C N -0.756 118.590 119.300 0.075 0.000 0.168 128 C HA 0.295 4.755 4.460 -0.000 0.000 0.017 128 C C 0.913 175.954 174.990 0.086 0.000 0.171 128 C CA 0.758 59.816 59.018 0.067 0.000 0.499 128 C CB -1.742 26.025 27.740 0.046 0.000 3.212 128 C HN 3.030 nan 8.230 nan 0.000 1.118 129 G N 2.112 110.954 108.800 0.071 0.000 3.445 129 G HA2 0.454 4.414 3.960 -0.000 0.000 0.686 129 G HA3 0.454 4.414 3.960 -0.000 0.000 0.686 129 G C -1.207 173.715 174.900 0.037 0.000 1.113 129 G CA 0.437 45.566 45.100 0.049 0.000 0.974 129 G HN 1.588 nan 8.290 nan 0.000 0.492 130 D N 0.625 121.044 120.400 0.031 0.000 2.253 130 D HA 0.589 5.229 4.640 -0.000 0.000 0.249 130 D C 0.698 177.020 176.300 0.037 0.000 1.049 130 D CA -0.320 53.699 54.000 0.032 0.000 0.929 130 D CB 1.381 42.195 40.800 0.023 0.000 1.176 130 D HN 0.410 nan 8.370 nan 0.000 0.437 131 T N 0.448 115.026 114.554 0.040 0.000 2.754 131 T HA 0.352 4.702 4.350 -0.000 0.000 0.282 131 T C -0.345 174.373 174.700 0.030 0.000 0.923 131 T CA -0.280 61.846 62.100 0.043 0.000 1.164 131 T CB -0.876 68.021 68.868 0.048 0.000 0.873 131 T HN 0.471 nan 8.240 nan 0.000 0.537 132 T N 2.642 117.212 114.554 0.026 0.000 3.150 132 T HA 0.618 4.968 4.350 -0.000 0.000 0.383 132 T C 0.856 175.565 174.700 0.016 0.000 1.313 132 T CA -0.491 61.620 62.100 0.019 0.000 1.235 132 T CB 1.151 70.029 68.868 0.017 0.000 1.088 132 T HN 0.571 nan 8.240 nan 0.000 0.556 133 G N 1.452 110.260 108.800 0.014 0.000 2.553 133 G HA2 0.148 4.108 3.960 -0.000 0.000 0.190 133 G HA3 0.148 4.108 3.960 -0.000 0.000 0.190 133 G C 1.320 176.229 174.900 0.015 0.000 1.217 133 G CA 0.092 45.201 45.100 0.015 0.000 0.654 133 G HN 0.505 nan 8.290 nan 0.000 0.727 134 S N 0.951 116.657 115.700 0.010 0.000 2.353 134 S HA 0.060 4.530 4.470 -0.000 0.000 0.222 134 S C 1.300 175.905 174.600 0.009 0.000 1.035 134 S CA 1.013 59.218 58.200 0.008 0.000 1.025 134 S CB -0.174 63.028 63.200 0.003 0.000 0.902 134 S HN 0.282 nan 8.310 nan 0.000 0.440 135 S N 0.219 115.922 115.700 0.005 0.000 2.608 135 S HA 0.648 5.118 4.470 -0.000 0.000 0.291 135 S C -0.673 173.929 174.600 0.002 0.000 1.146 135 S CA -0.627 57.571 58.200 -0.003 0.000 1.043 135 S CB 1.838 65.029 63.200 -0.015 0.000 1.037 135 S HN 0.081 nan 8.310 nan 0.000 0.520 136 V N 2.307 122.217 119.914 -0.007 0.000 2.623 136 V HA 0.421 4.541 4.120 -0.000 0.000 0.304 136 V C -0.430 175.622 176.094 -0.071 0.000 1.054 136 V CA -0.696 61.601 62.300 -0.005 0.000 0.882 136 V CB 2.249 34.105 31.823 0.055 0.000 1.002 136 V HN 0.898 nan 8.190 nan 0.000 0.424 137 T N 6.294 120.798 114.554 -0.085 0.000 2.795 137 T HA 0.669 5.019 4.350 -0.000 0.000 0.282 137 T C -0.390 174.185 174.700 -0.208 0.000 0.980 137 T CA -0.346 61.671 62.100 -0.140 0.000 1.012 137 T CB 1.083 69.909 68.868 -0.069 0.000 0.936 137 T HN 0.216 nan 8.240 nan 0.000 0.457 138 L N 1.539 122.565 121.223 -0.328 0.000 2.464 138 L HA 1.000 5.340 4.340 -0.000 0.000 0.264 138 L C 0.861 177.601 176.870 -0.217 0.000 1.062 138 L CA -0.621 53.988 54.840 -0.386 0.000 0.935 138 L CB 0.733 42.416 42.059 -0.628 0.000 1.603 138 L HN 0.880 nan 8.230 nan 0.000 0.528 139 G N -1.382 107.395 108.800 -0.038 0.000 2.451 139 G HA2 0.499 4.459 3.960 -0.000 0.000 0.292 139 G HA3 0.499 4.459 3.960 -0.000 0.000 0.292 139 G C -2.161 172.976 174.900 0.395 0.000 1.427 139 G CA -0.347 44.901 45.100 0.246 0.000 0.792 139 G HN 0.613 nan 8.290 nan 0.000 0.498 140 c N -0.930 117.879 118.600 0.348 0.000 2.971 140 c HA 0.878 5.448 4.570 -0.000 0.000 0.310 140 c C -1.005 173.148 174.090 0.105 0.000 1.285 140 c CA -0.559 55.853 56.329 0.138 0.000 1.593 140 c CB 1.527 43.997 42.510 -0.067 0.000 2.076 140 c HN 0.900 nan 8.230 nan 0.000 0.472 141 L N 2.320 123.570 121.223 0.045 0.000 2.518 141 L HA 0.610 4.950 4.340 -0.000 0.000 0.262 141 L C -1.035 175.790 176.870 -0.074 0.000 0.982 141 L CA 0.056 54.923 54.840 0.046 0.000 0.873 141 L CB 1.269 43.406 42.059 0.130 0.000 1.198 141 L HN 0.468 nan 8.230 nan 0.000 0.427 142 V N 5.253 125.118 119.914 -0.081 0.000 2.288 142 V HA 0.424 4.544 4.120 -0.000 0.000 0.266 142 V C 0.330 176.413 176.094 -0.018 0.000 1.048 142 V CA -0.504 61.687 62.300 -0.182 0.000 0.842 142 V CB 0.600 32.238 31.823 -0.309 0.000 1.064 142 V HN 0.698 nan 8.190 nan 0.000 0.472 143 K N 3.090 123.467 120.400 -0.038 0.000 2.156 143 K HA 0.610 4.930 4.320 -0.000 0.000 0.254 143 K C 0.709 177.403 176.600 0.156 0.000 0.950 143 K CA 0.154 56.510 56.287 0.115 0.000 0.849 143 K CB 1.635 34.210 32.500 0.125 0.000 1.100 143 K HN 0.881 nan 8.250 nan 0.000 0.434 144 G N 3.587 112.507 108.800 0.201 0.000 2.370 144 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.295 144 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.295 144 G C -0.866 174.150 174.900 0.192 0.000 1.045 144 G CA 0.961 46.147 45.100 0.144 0.000 1.199 144 G HN 0.652 nan 8.290 nan 0.000 0.513 145 Y N -1.623 118.719 120.300 0.070 0.000 2.633 145 Y HA 0.897 5.447 4.550 -0.000 0.000 0.339 145 Y C -0.746 175.323 175.900 0.282 0.000 1.045 145 Y CA -3.574 54.544 58.100 0.030 0.000 1.098 145 Y CB 1.474 39.818 38.460 -0.193 0.000 1.296 145 Y HN 0.445 nan 8.280 nan 0.000 0.494 146 F N 2.461 122.460 119.950 0.081 0.000 2.654 146 F HA 0.583 5.110 4.527 -0.000 0.000 0.314 146 F C -2.892 173.138 175.800 0.383 0.000 1.116 146 F CA -1.796 56.322 58.000 0.197 0.000 1.017 146 F CB 2.331 41.367 39.000 0.060 0.000 1.285 146 F HN 0.458 nan 8.300 nan 0.000 0.448 147 P HA 0.226 nan 4.420 nan 0.000 0.297 147 P C -1.057 176.136 177.300 -0.177 0.000 1.307 147 P CA -0.252 62.608 63.100 -0.400 0.000 0.773 147 P CB 0.894 32.437 31.700 -0.261 0.000 1.265 148 E N 0.139 119.989 120.200 -0.584 0.000 2.392 148 E HA 0.343 4.693 4.350 -0.000 0.000 0.256 148 E C -0.618 175.857 176.600 -0.207 0.000 1.145 148 E CA 0.420 56.394 56.400 -0.711 0.000 0.929 148 E CB -0.149 28.797 29.700 -1.256 0.000 0.998 148 E HN 0.588 nan 8.360 nan 0.000 0.442 149 S N 0.326 115.972 115.700 -0.091 0.000 4.138 149 S HA -0.111 4.359 4.470 -0.000 0.000 0.543 149 S C -0.772 173.850 174.600 0.038 0.000 0.714 149 S CA 0.066 58.244 58.200 -0.036 0.000 1.195 149 S CB -2.213 60.946 63.200 -0.068 0.000 0.677 149 S HN 0.643 nan 8.310 nan 0.000 0.710 150 V N 2.534 122.477 119.914 0.048 0.000 2.370 150 V HA 0.719 4.839 4.120 -0.000 0.000 0.283 150 V C 0.362 176.411 176.094 -0.076 0.000 1.023 150 V CA 0.312 62.589 62.300 -0.038 0.000 0.857 150 V CB 1.764 33.401 31.823 -0.309 0.000 0.985 150 V HN 0.806 nan 8.190 nan 0.000 0.443 151 T N 8.657 123.165 114.554 -0.076 0.000 2.743 151 T HA 0.530 4.880 4.350 -0.000 0.000 0.292 151 T C -0.579 174.055 174.700 -0.110 0.000 0.972 151 T CA -0.262 61.792 62.100 -0.076 0.000 0.967 151 T CB 0.619 69.452 68.868 -0.058 0.000 0.926 151 T HN 0.622 nan 8.240 nan 0.000 0.459 152 L N 3.981 125.131 121.223 -0.121 0.000 2.370 152 L HA 0.907 5.247 4.340 -0.000 0.000 0.266 152 L C -1.229 175.534 176.870 -0.179 0.000 1.002 152 L CA -1.347 53.381 54.840 -0.186 0.000 0.818 152 L CB 0.845 42.754 42.059 -0.250 0.000 1.325 152 L HN 0.616 nan 8.230 nan 0.000 0.418 153 L N -0.712 120.356 121.223 -0.258 0.000 2.322 153 L HA 0.783 5.123 4.340 -0.000 0.000 0.252 153 L C -1.590 175.078 176.870 -0.337 0.000 1.055 153 L CA -0.668 54.070 54.840 -0.169 0.000 0.849 153 L CB 1.974 43.992 42.059 -0.067 0.000 1.446 153 L HN 0.652 nan 8.230 nan 0.000 0.416 154 W N -0.321 120.957 121.300 -0.036 0.000 2.739 154 W HA 0.494 5.154 4.660 -0.000 0.000 0.331 154 W C -0.115 176.392 176.519 -0.021 0.000 1.049 154 W CA -0.094 57.232 57.345 -0.032 0.000 1.234 154 W CB 1.611 31.045 29.460 -0.044 0.000 1.404 154 W HN 0.659 nan 8.180 nan 0.000 0.477 155 N N 2.466 121.306 118.700 0.234 0.000 2.699 155 N HA -0.270 4.470 4.740 -0.000 0.000 0.256 155 N C 0.432 175.988 175.510 0.077 0.000 0.993 155 N CA 1.020 54.150 53.050 0.134 0.000 0.759 155 N CB -0.660 37.907 38.487 0.133 0.000 0.906 155 N HN 0.643 nan 8.380 nan 0.000 0.541 156 S N -2.586 113.137 115.700 0.038 0.000 3.559 156 S HA -0.231 4.239 4.470 -0.000 0.000 0.369 156 S C 1.320 175.933 174.600 0.022 0.000 0.987 156 S CA 1.460 59.666 58.200 0.010 0.000 1.187 156 S CB -1.869 61.336 63.200 0.008 0.000 0.914 156 S HN 1.668 nan 8.310 nan 0.000 0.480 157 G N -0.124 108.699 108.800 0.039 0.000 2.199 157 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.254 157 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.254 157 G C 1.031 175.960 174.900 0.047 0.000 0.982 157 G CA 1.039 46.163 45.100 0.040 0.000 0.632 157 G HN 2.199 nan 8.290 nan 0.000 0.529 158 S N -0.589 115.143 115.700 0.053 0.000 2.461 158 S HA 0.343 4.813 4.470 -0.000 0.000 0.228 158 S C 1.085 175.711 174.600 0.042 0.000 1.005 158 S CA 0.572 58.797 58.200 0.042 0.000 0.942 158 S CB 0.097 63.321 63.200 0.039 0.000 0.776 158 S HN 0.524 nan 8.310 nan 0.000 0.514 159 L N 3.099 124.363 121.223 0.068 0.000 2.288 159 L HA 0.365 4.705 4.340 -0.000 0.000 0.283 159 L C 0.740 177.634 176.870 0.040 0.000 1.072 159 L CA -0.385 54.480 54.840 0.041 0.000 0.862 159 L CB 1.108 43.192 42.059 0.041 0.000 1.245 159 L HN 0.367 nan 8.230 nan 0.000 0.432 160 S N -1.695 114.008 115.700 0.004 0.000 2.540 160 S HA 0.083 4.553 4.470 -0.000 0.000 0.222 160 S C 0.842 175.410 174.600 -0.052 0.000 1.008 160 S CA -0.375 57.822 58.200 -0.007 0.000 0.939 160 S CB 0.491 63.690 63.200 -0.002 0.000 0.865 160 S HN 0.409 nan 8.310 nan 0.000 0.499 161 S N 1.650 117.309 115.700 -0.069 0.000 2.560 161 S HA 0.645 5.115 4.470 -0.000 0.000 0.227 161 S C 0.501 175.028 174.600 -0.123 0.000 1.280 161 S CA -0.221 57.930 58.200 -0.081 0.000 1.260 161 S CB 0.370 63.538 63.200 -0.055 0.000 1.002 161 S HN 0.794 nan 8.310 nan 0.000 0.509 162 G N 0.505 109.193 108.800 -0.186 0.000 4.445 162 G HA2 0.207 4.167 3.960 -0.000 0.000 0.228 162 G HA3 0.207 4.167 3.960 -0.000 0.000 0.228 162 G C -0.643 174.015 174.900 -0.403 0.000 2.381 162 G CA -0.400 44.542 45.100 -0.265 0.000 0.984 162 G HN 0.326 nan 8.290 nan 0.000 0.427 163 V N 0.327 119.988 119.914 -0.421 0.000 2.628 163 V HA 0.648 4.768 4.120 -0.000 0.000 0.306 163 V C -0.506 175.284 176.094 -0.507 0.000 1.045 163 V CA -0.803 61.277 62.300 -0.366 0.000 0.905 163 V CB 1.794 33.551 31.823 -0.110 0.000 0.997 163 V HN 0.449 nan 8.190 nan 0.000 0.436 164 H N 0.942 119.927 119.070 -0.141 0.000 2.953 164 H HA 0.380 4.936 4.556 -0.000 0.000 0.290 164 H C -0.470 174.635 175.328 -0.371 0.000 1.113 164 H CA -0.448 55.389 56.048 -0.351 0.000 1.454 164 H CB 1.294 30.733 29.762 -0.537 0.000 1.525 164 H HN 0.605 nan 8.280 nan 0.000 0.505 165 T N 4.234 118.711 114.554 -0.127 0.000 2.729 165 T HA 0.168 4.518 4.350 -0.000 0.000 0.296 165 T C 0.021 174.633 174.700 -0.148 0.000 0.928 165 T CA -0.282 61.793 62.100 -0.041 0.000 1.045 165 T CB -0.070 68.809 68.868 0.017 0.000 0.902 165 T HN 0.217 nan 8.240 nan 0.000 0.500 166 F N 4.950 124.956 119.950 0.094 0.000 2.371 166 F HA 0.387 4.914 4.527 -0.000 0.000 0.329 166 F C -1.389 174.445 175.800 0.058 0.000 1.107 166 F CA -2.396 55.644 58.000 0.067 0.000 1.137 166 F CB 0.308 39.345 39.000 0.061 0.000 1.214 166 F HN 0.346 nan 8.300 nan 0.000 0.536 167 P HA 0.208 nan 4.420 nan 0.000 0.272 167 P C -0.929 176.468 177.300 0.160 0.000 1.223 167 P CA -0.340 62.849 63.100 0.148 0.000 0.784 167 P CB 0.777 32.544 31.700 0.112 0.000 0.923 168 A N 2.068 124.964 122.820 0.127 0.000 2.313 168 A HA 0.501 4.821 4.320 -0.000 0.000 0.261 168 A C -0.291 177.400 177.584 0.179 0.000 1.090 168 A CA -0.376 51.760 52.037 0.165 0.000 0.807 168 A CB 0.452 19.538 19.000 0.143 0.000 1.055 168 A HN 0.463 nan 8.150 nan 0.000 0.492 169 V N 1.156 121.203 119.914 0.222 0.000 2.971 169 V HA 0.610 4.730 4.120 -0.000 0.000 0.309 169 V C -1.698 174.509 176.094 0.188 0.000 1.130 169 V CA -0.781 61.637 62.300 0.198 0.000 0.964 169 V CB 1.944 33.834 31.823 0.113 0.000 1.029 169 V HN 0.986 nan 8.190 nan 0.000 0.427 170 L N 4.604 125.880 121.223 0.088 0.000 2.313 170 L HA 0.786 5.126 4.340 -0.000 0.000 0.283 170 L C 0.156 177.007 176.870 -0.032 0.000 1.013 170 L CA 0.281 55.074 54.840 -0.080 0.000 0.816 170 L CB 1.514 43.381 42.059 -0.320 0.000 1.236 170 L HN 0.558 nan 8.230 nan 0.000 0.419 171 Q N 0.563 120.345 119.800 -0.031 0.000 2.288 171 Q HA 0.049 4.389 4.340 -0.000 0.000 0.213 171 Q C 1.510 177.495 176.000 -0.026 0.000 0.724 171 Q CA 0.703 56.495 55.803 -0.018 0.000 0.902 171 Q CB 0.480 29.220 28.738 0.003 0.000 1.286 171 Q HN 0.827 nan 8.270 nan 0.000 0.458 172 S N 1.307 116.994 115.700 -0.023 0.000 2.584 172 S HA -0.111 4.359 4.470 -0.000 0.000 0.240 172 S C 0.131 174.694 174.600 -0.062 0.000 0.975 172 S CA 0.984 59.167 58.200 -0.028 0.000 0.949 172 S CB -0.086 63.110 63.200 -0.006 0.000 0.761 172 S HN 0.288 nan 8.310 nan 0.000 0.536 173 D N -0.634 119.711 120.400 -0.090 0.000 3.012 173 D HA -0.138 4.502 4.640 -0.000 0.000 0.222 173 D C -0.901 175.286 176.300 -0.188 0.000 1.167 173 D CA 0.976 54.889 54.000 -0.144 0.000 0.854 173 D CB -1.289 39.429 40.800 -0.136 0.000 1.107 173 D HN 0.401 nan 8.370 nan 0.000 0.421 174 L N -1.106 120.030 121.223 -0.145 0.000 2.403 174 L HA 0.491 4.831 4.340 -0.000 0.000 0.253 174 L C -0.171 176.598 176.870 -0.169 0.000 1.045 174 L CA -0.990 53.780 54.840 -0.117 0.000 0.845 174 L CB 0.861 42.903 42.059 -0.029 0.000 1.447 174 L HN -0.235 nan 8.230 nan 0.000 0.411 175 Y N -0.454 119.735 120.300 -0.185 0.000 2.301 175 Y HA 0.609 5.159 4.550 -0.000 0.000 0.325 175 Y C 0.134 175.932 175.900 -0.169 0.000 1.203 175 Y CA -0.324 57.539 58.100 -0.396 0.000 1.255 175 Y CB 1.601 39.438 38.460 -1.038 0.000 1.232 175 Y HN 0.354 nan 8.280 nan 0.000 0.501 176 T N 5.169 119.872 114.554 0.248 0.000 3.109 176 T HA 0.536 4.886 4.350 -0.000 0.000 0.311 176 T C -1.080 173.786 174.700 0.276 0.000 1.011 176 T CA -0.753 61.527 62.100 0.300 0.000 1.026 176 T CB 0.478 69.451 68.868 0.175 0.000 1.047 176 T HN 0.631 nan 8.240 nan 0.000 0.448 177 L N 1.250 122.645 121.223 0.287 0.000 2.250 177 L HA 1.043 5.383 4.340 -0.000 0.000 0.252 177 L C -1.132 175.829 176.870 0.152 0.000 1.054 177 L CA -0.911 54.053 54.840 0.206 0.000 0.856 177 L CB 2.375 44.559 42.059 0.209 0.000 1.443 177 L HN 0.710 nan 8.230 nan 0.000 0.427 178 S N -0.087 115.728 115.700 0.191 0.000 2.535 178 S HA 0.573 5.043 4.470 -0.000 0.000 0.272 178 S C -1.057 173.750 174.600 0.345 0.000 1.149 178 S CA -0.586 57.735 58.200 0.202 0.000 0.888 178 S CB 1.465 64.761 63.200 0.159 0.000 1.110 178 S HN 0.873 nan 8.310 nan 0.000 0.463 179 S N 1.369 117.254 115.700 0.309 0.000 2.500 179 S HA 0.837 5.307 4.470 -0.000 0.000 0.301 179 S C -0.284 174.587 174.600 0.451 0.000 1.092 179 S CA -0.253 58.174 58.200 0.378 0.000 1.030 179 S CB 1.192 64.592 63.200 0.333 0.000 1.031 179 S HN 1.388 nan 8.310 nan 0.000 0.483 180 S N 2.524 118.432 115.700 0.347 0.000 2.664 180 S HA 0.852 5.322 4.470 -0.000 0.000 0.304 180 S C -0.751 173.767 174.600 -0.137 0.000 1.099 180 S CA -0.751 57.546 58.200 0.162 0.000 1.003 180 S CB 1.578 64.918 63.200 0.234 0.000 1.092 180 S HN 1.236 nan 8.310 nan 0.000 0.525 181 V N 1.315 120.979 119.914 -0.415 0.000 2.653 181 V HA 0.547 4.667 4.120 -0.000 0.000 0.298 181 V C -1.139 174.682 176.094 -0.454 0.000 1.097 181 V CA -0.136 61.769 62.300 -0.657 0.000 0.908 181 V CB 1.664 32.629 31.823 -1.430 0.000 1.024 181 V HN 1.089 nan 8.190 nan 0.000 0.435 182 T N 7.121 121.484 114.554 -0.317 0.000 2.743 182 T HA 0.635 4.985 4.350 -0.000 0.000 0.292 182 T C -0.071 174.516 174.700 -0.188 0.000 0.972 182 T CA -0.028 61.950 62.100 -0.204 0.000 0.967 182 T CB 1.062 69.852 68.868 -0.130 0.000 0.926 182 T HN 1.127 nan 8.240 nan 0.000 0.459 183 V N 1.246 121.066 119.914 -0.156 0.000 3.204 183 V HA 0.737 4.857 4.120 -0.000 0.000 0.316 183 V C 0.423 176.490 176.094 -0.045 0.000 1.160 183 V CA -1.139 61.101 62.300 -0.101 0.000 1.044 183 V CB 1.077 32.843 31.823 -0.096 0.000 1.136 183 V HN 0.700 nan 8.190 nan 0.000 0.455 184 T N 0.785 115.328 114.554 -0.019 0.000 2.795 184 T HA 0.129 4.479 4.350 -0.000 0.000 0.314 184 T C 1.260 175.976 174.700 0.028 0.000 1.069 184 T CA 0.697 62.798 62.100 0.002 0.000 1.071 184 T CB 1.037 69.908 68.868 0.005 0.000 0.988 184 T HN 1.007 nan 8.240 nan 0.000 0.543 185 S N 0.670 116.389 115.700 0.032 0.000 2.387 185 S HA -0.102 4.368 4.470 -0.000 0.000 0.226 185 S C 2.224 176.862 174.600 0.064 0.000 1.026 185 S CA 1.222 59.455 58.200 0.054 0.000 0.972 185 S CB -0.576 62.648 63.200 0.040 0.000 0.814 185 S HN 0.801 nan 8.310 nan 0.000 0.477 186 S N 0.250 115.974 115.700 0.039 0.000 2.515 186 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 186 S C 1.668 176.291 174.600 0.039 0.000 0.987 186 S CA 1.174 59.391 58.200 0.028 0.000 0.936 186 S CB -0.942 62.267 63.200 0.014 0.000 0.766 186 S HN 0.561 nan 8.310 nan 0.000 0.528 187 T N 0.954 115.545 114.554 0.062 0.000 2.708 187 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 187 T C 0.915 175.711 174.700 0.159 0.000 1.037 187 T CA 1.001 63.152 62.100 0.086 0.000 1.146 187 T CB -0.606 68.306 68.868 0.073 0.000 0.865 187 T HN 0.599 nan 8.240 nan 0.000 0.435 188 W N 3.230 124.519 121.300 -0.019 0.000 1.288 188 W HA -0.189 4.471 4.660 0.000 0.000 0.245 188 W C -1.324 175.195 176.519 0.000 0.000 1.054 188 W CA 1.016 58.354 57.345 -0.011 0.000 1.684 188 W CB -1.110 28.340 29.460 -0.017 0.000 1.508 188 W HN 0.071 nan 8.180 nan 0.000 0.874 189 P HA -0.369 nan 4.420 nan 0.000 0.222 189 P C 1.809 178.919 177.300 -0.318 0.000 1.157 189 P CA 3.205 65.824 63.100 -0.802 0.000 0.905 189 P CB -0.745 30.593 31.700 -0.605 0.000 0.792 190 S N -0.658 114.941 115.700 -0.168 0.000 2.433 190 S HA -0.252 4.218 4.470 -0.000 0.000 0.276 190 S C 0.936 175.513 174.600 -0.038 0.000 1.122 190 S CA 1.593 59.749 58.200 -0.074 0.000 1.277 190 S CB -0.657 62.526 63.200 -0.028 0.000 1.198 190 S HN 0.326 nan 8.310 nan 0.000 0.440 191 Q N 0.369 120.177 119.800 0.014 0.000 2.266 191 Q HA 0.498 4.838 4.340 -0.000 0.000 0.261 191 Q C -0.766 175.310 176.000 0.128 0.000 0.985 191 Q CA -0.474 55.366 55.803 0.063 0.000 0.873 191 Q CB 1.807 30.589 28.738 0.074 0.000 1.306 191 Q HN 0.217 nan 8.270 nan 0.000 0.447 192 S N 1.750 117.521 115.700 0.118 0.000 2.488 192 S HA 0.213 4.684 4.470 -0.000 0.000 0.278 192 S C -0.441 174.278 174.600 0.198 0.000 1.259 192 S CA -0.231 58.065 58.200 0.161 0.000 1.061 192 S CB -0.078 63.190 63.200 0.112 0.000 0.910 192 S HN 0.421 nan 8.310 nan 0.000 0.491 193 I N 4.318 125.054 120.570 0.277 0.000 2.411 193 I HA 0.428 4.598 4.170 -0.000 0.000 0.284 193 I C -0.546 175.765 176.117 0.323 0.000 1.012 193 I CA 0.260 61.716 61.300 0.260 0.000 1.119 193 I CB 1.261 39.361 38.000 0.167 0.000 1.261 193 I HN 0.452 nan 8.210 nan 0.000 0.448 194 T N 5.780 120.532 114.554 0.330 0.000 2.887 194 T HA 0.371 4.721 4.350 -0.000 0.000 0.288 194 T C -0.786 173.939 174.700 0.041 0.000 1.021 194 T CA -0.412 61.803 62.100 0.192 0.000 1.000 194 T CB 1.329 70.256 68.868 0.098 0.000 1.034 194 T HN 0.639 nan 8.240 nan 0.000 0.467 195 c N 3.261 121.715 118.600 -0.243 0.000 2.466 195 c HA 0.524 5.094 4.570 -0.000 0.000 0.379 195 c C -0.226 173.631 174.090 -0.388 0.000 1.251 195 c CA -0.608 55.326 56.329 -0.658 0.000 2.263 195 c CB -0.475 41.709 42.510 -0.542 0.000 2.511 195 c HN 0.848 nan 8.230 nan 0.000 0.573 196 N N 4.402 122.848 118.700 -0.424 0.000 2.727 196 N HA 0.193 4.933 4.740 -0.000 0.000 0.252 196 N C -1.179 174.188 175.510 -0.239 0.000 1.283 196 N CA -0.283 52.618 53.050 -0.247 0.000 0.782 196 N CB 1.329 39.716 38.487 -0.166 0.000 1.199 196 N HN 0.349 nan 8.380 nan 0.000 0.520 197 V N 1.099 120.876 119.914 -0.229 0.000 2.498 197 V HA 0.602 4.722 4.120 -0.000 0.000 0.279 197 V C 0.425 176.433 176.094 -0.142 0.000 1.048 197 V CA -0.377 61.796 62.300 -0.212 0.000 0.967 197 V CB 1.023 32.697 31.823 -0.248 0.000 0.988 197 V HN 0.658 nan 8.190 nan 0.000 0.473 198 A N 4.070 126.821 122.820 -0.116 0.000 2.371 198 A HA 0.692 5.012 4.320 -0.000 0.000 0.311 198 A C -0.597 176.982 177.584 -0.008 0.000 1.068 198 A CA -0.487 51.516 52.037 -0.058 0.000 0.744 198 A CB 0.999 19.964 19.000 -0.058 0.000 1.239 198 A HN 0.955 nan 8.150 nan 0.000 0.435 199 H N 4.270 123.285 119.070 -0.092 0.000 2.808 199 H HA 0.270 4.826 4.556 -0.000 0.000 0.268 199 H C -2.455 172.859 175.328 -0.022 0.000 1.306 199 H CA -1.552 54.458 56.048 -0.063 0.000 1.565 199 H CB 1.710 31.435 29.762 -0.061 0.000 1.632 199 H HN 0.372 nan 8.280 nan 0.000 0.525 200 P HA -0.099 nan 4.420 nan 0.000 0.218 200 P C 0.594 177.784 177.300 -0.182 0.000 1.146 200 P CA 0.925 63.933 63.100 -0.153 0.000 0.813 200 P CB 0.105 31.732 31.700 -0.122 0.000 0.778 201 A N -0.688 121.912 122.820 -0.366 0.000 3.026 201 A HA 0.431 4.751 4.320 -0.000 0.000 0.272 201 A C 0.908 178.457 177.584 -0.058 0.000 1.782 201 A CA 0.921 52.822 52.037 -0.228 0.000 1.451 201 A CB -1.176 17.678 19.000 -0.243 0.000 1.081 201 A HN 0.277 nan 8.150 nan 0.000 0.611 202 S N -1.473 114.236 115.700 0.015 0.000 6.302 202 S HA -0.205 4.265 4.470 -0.000 0.000 0.130 202 S C 0.554 175.189 174.600 0.060 0.000 1.317 202 S CA 0.740 58.999 58.200 0.098 0.000 0.994 202 S CB -2.175 61.164 63.200 0.232 0.000 0.917 202 S HN 2.361 nan 8.310 nan 0.000 0.520 203 S N 2.025 117.758 115.700 0.055 0.000 3.305 203 S HA 0.110 4.580 4.470 -0.000 0.000 0.392 203 S C 0.407 175.021 174.600 0.024 0.000 0.833 203 S CA 1.393 59.607 58.200 0.024 0.000 1.355 203 S CB -2.818 60.379 63.200 -0.005 0.000 1.105 203 S HN 2.285 nan 8.310 nan 0.000 0.614 204 T N 0.427 114.996 114.554 0.025 0.000 3.645 204 T HA -0.159 4.191 4.350 -0.000 0.000 0.400 204 T C -0.205 174.498 174.700 0.004 0.000 0.764 204 T CA 1.336 63.452 62.100 0.027 0.000 2.104 204 T CB -1.708 67.211 68.868 0.085 0.000 1.737 204 T HN 1.259 nan 8.240 nan 0.000 0.763 205 K N 0.173 120.564 120.400 -0.015 0.000 2.449 205 K HA 0.634 4.954 4.320 -0.000 0.000 0.257 205 K C -0.679 175.894 176.600 -0.044 0.000 0.989 205 K CA -1.010 55.256 56.287 -0.036 0.000 0.916 205 K CB 2.187 34.667 32.500 -0.033 0.000 1.136 205 K HN 0.152 nan 8.250 nan 0.000 0.439 206 V N 3.126 123.000 119.914 -0.067 0.000 2.357 206 V HA 0.137 4.257 4.120 -0.000 0.000 0.284 206 V C -0.500 175.540 176.094 -0.091 0.000 1.018 206 V CA -0.850 61.408 62.300 -0.070 0.000 0.841 206 V CB 1.257 33.032 31.823 -0.081 0.000 0.991 206 V HN 0.691 nan 8.190 nan 0.000 0.437 207 D N 3.997 124.357 120.400 -0.067 0.000 2.304 207 D HA 0.500 5.140 4.640 -0.000 0.000 0.247 207 D C 0.008 176.274 176.300 -0.056 0.000 1.089 207 D CA -0.261 53.697 54.000 -0.069 0.000 0.910 207 D CB 1.441 42.220 40.800 -0.036 0.000 1.199 207 D HN 0.404 nan 8.370 nan 0.000 0.426 208 K N 1.212 121.574 120.400 -0.064 0.000 2.832 208 K HA 0.128 4.448 4.320 -0.000 0.000 0.243 208 K C -1.083 175.526 176.600 0.015 0.000 1.117 208 K CA -0.558 55.714 56.287 -0.025 0.000 1.068 208 K CB 0.611 33.082 32.500 -0.048 0.000 1.286 208 K HN 0.177 nan 8.250 nan 0.000 0.553 209 K N 4.510 124.946 120.400 0.060 0.000 2.416 209 K HA 0.153 4.473 4.320 -0.000 0.000 0.283 209 K C 0.179 176.879 176.600 0.166 0.000 1.037 209 K CA -0.396 55.964 56.287 0.122 0.000 0.995 209 K CB 0.198 32.772 32.500 0.123 0.000 0.938 209 K HN 0.662 nan 8.250 nan 0.000 0.475 210 I N 1.821 122.524 120.570 0.222 0.000 2.581 210 I HA 0.469 4.639 4.170 -0.000 0.000 0.288 210 I C -1.016 175.359 176.117 0.430 0.000 1.047 210 I CA -0.643 60.798 61.300 0.235 0.000 1.374 210 I CB 1.439 39.505 38.000 0.109 0.000 1.423 210 I HN 0.297 nan 8.210 nan 0.000 0.549 211 V N 5.637 125.829 119.914 0.462 0.000 2.891 211 V HA 0.452 4.572 4.120 -0.000 0.000 0.304 211 V C -2.232 174.133 176.094 0.452 0.000 1.171 211 V CA -1.122 61.446 62.300 0.446 0.000 0.943 211 V CB 2.209 34.160 31.823 0.212 0.000 1.037 211 V HN 0.834 nan 8.190 nan 0.000 0.427 212 P HA 0.306 nan 4.420 nan 0.000 0.269 212 P C -1.143 176.251 177.300 0.157 0.000 1.215 212 P CA -0.344 62.917 63.100 0.268 0.000 0.780 212 P CB 0.574 32.236 31.700 -0.063 0.000 0.898 213 R N 0.398 120.986 120.500 0.147 0.000 2.778 213 R HA 0.534 4.874 4.340 -0.000 0.000 0.277 213 R C -0.889 175.449 176.300 0.063 0.000 0.977 213 R CA -0.825 55.329 56.100 0.090 0.000 0.950 213 R CB 0.631 30.983 30.300 0.085 0.000 1.165 213 R HN 0.172 nan 8.270 nan 0.000 0.474 214 D N 0.541 120.965 120.400 0.040 0.000 2.559 214 D HA 0.067 4.707 4.640 -0.000 0.000 0.234 214 D C 0.473 176.787 176.300 0.024 0.000 1.226 214 D CA -0.433 53.587 54.000 0.034 0.000 0.830 214 D CB 0.439 41.255 40.800 0.026 0.000 1.028 214 D HN 0.663 nan 8.370 nan 0.000 0.492 215 C N -1.193 118.118 119.300 0.018 0.000 2.492 215 C HA 0.836 5.296 4.460 -0.000 0.000 0.317 215 C C 1.464 176.455 174.990 0.002 0.000 1.347 215 C CA 0.139 59.167 59.018 0.017 0.000 1.759 215 C CB -1.023 26.721 27.740 0.007 0.000 2.127 215 C HN 0.444 nan 8.230 nan 0.000 0.579 216 G N 0.432 109.235 108.800 0.006 0.000 2.472 216 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.217 216 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.217 216 G C 0.387 175.286 174.900 -0.002 0.000 2.125 216 G CA 0.145 45.246 45.100 0.001 0.000 1.637 216 G HN 2.292 nan 8.290 nan 0.000 0.548 217 C N -0.001 119.294 119.300 -0.008 0.000 1.469 217 C HA 0.193 4.653 4.460 -0.000 0.000 0.186 217 C C 0.914 175.902 174.990 -0.004 0.000 0.847 217 C CA 1.033 60.047 59.018 -0.008 0.000 3.436 217 C CB -1.438 26.298 27.740 -0.005 0.000 1.967 217 C HN 1.084 nan 8.230 nan 0.000 0.174 218 K N 3.300 123.696 120.400 -0.006 0.000 2.755 218 K HA 0.275 4.595 4.320 -0.000 0.000 0.214 218 K C 0.057 176.655 176.600 -0.005 0.000 1.572 218 K CA 0.906 57.191 56.287 -0.004 0.000 1.020 218 K CB -1.556 30.942 32.500 -0.002 0.000 1.905 218 K HN 0.698 nan 8.250 nan 0.000 0.467 219 P HA -0.042 nan 4.420 nan 0.000 0.212 219 P C 0.949 178.246 177.300 -0.005 0.000 1.180 219 P CA 0.934 64.030 63.100 -0.006 0.000 0.770 219 P CB 0.066 31.762 31.700 -0.006 0.000 0.568 220 C N -4.523 114.775 119.300 -0.004 0.000 3.039 220 C HA 0.357 4.817 4.460 -0.000 0.000 0.314 220 C C 0.601 175.589 174.990 -0.003 0.000 5.392 220 C CA -1.034 57.983 59.018 -0.003 0.000 1.431 220 C CB -0.259 27.479 27.740 -0.003 0.000 6.122 220 C HN 0.425 nan 8.230 nan 0.000 0.407 221 I N 0.000 120.569 120.570 -0.002 0.000 2.984 221 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 221 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 221 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 221 I HN 0.000 nan 8.210 nan 0.000 0.494