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 2wfi_1_A DATA FIRST_RESID 6 DATA SEQUENCE QRPRCFFDIA INNQPAGRVV FELFSDVCPK TCENFRCLCT GEKGTGKSTQ DATA SEQUENCE KPLHYKSXLF HRVVKDFMVQ GGDFSEGNGR GGESIYGGFF EDESFAVKHN DATA SEQUENCE KEFLLSMANR GKDTNGSQFF ITTKPTPHLD GHHVVFGQVI SGQEVVREIE DATA SEQUENCE NQKTDAASKP FAEVRILSCG EL 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.035 176.000 0.058 0.000 1.003 6 Q CA 0.000 55.831 55.803 0.046 0.000 1.022 6 Q CB 0.000 28.762 28.738 0.039 0.000 1.108 7 R N 3.219 123.763 120.500 0.073 0.000 2.438 7 R HA 0.511 4.855 4.340 0.008 0.000 0.287 7 R C -1.981 174.364 176.300 0.074 0.000 1.077 7 R CA -1.429 54.724 56.100 0.089 0.000 1.034 7 R CB 0.360 30.733 30.300 0.123 0.000 0.993 7 R HN 0.466 nan 8.270 nan 0.000 0.459 8 P HA 0.143 nan 4.420 nan 0.000 0.274 8 P C -0.919 176.428 177.300 0.079 0.000 1.237 8 P CA -0.275 62.872 63.100 0.078 0.000 0.793 8 P CB 0.766 32.519 31.700 0.088 0.000 0.977 9 R N 0.610 121.166 120.500 0.095 0.000 2.561 9 R HA 0.599 4.944 4.340 0.008 0.000 0.297 9 R C -0.987 175.415 176.300 0.170 0.000 0.969 9 R CA -0.418 55.748 56.100 0.110 0.000 0.879 9 R CB 1.241 31.591 30.300 0.083 0.000 1.178 9 R HN 0.518 nan 8.270 nan 0.000 0.445 10 C N 2.523 121.955 119.300 0.219 0.000 2.848 10 C HA 0.748 5.213 4.460 0.008 0.000 0.317 10 C C -1.012 174.153 174.990 0.292 0.000 1.260 10 C CA -0.884 58.283 59.018 0.247 0.000 1.656 10 C CB 1.114 29.014 27.740 0.266 0.000 2.174 10 C HN 0.846 nan 8.230 nan 0.000 0.479 11 F N -0.340 119.698 119.950 0.147 0.000 2.613 11 F HA 0.915 5.450 4.527 0.012 0.000 0.314 11 F C -1.692 174.280 175.800 0.287 0.000 1.075 11 F CA -1.270 56.774 58.000 0.073 0.000 0.945 11 F CB 0.890 39.917 39.000 0.045 0.000 1.310 11 F HN 0.307 nan 8.300 nan 0.000 0.467 12 F N 1.205 121.323 119.950 0.280 0.000 2.529 12 F HA 0.409 4.939 4.527 0.006 0.000 0.320 12 F C -0.553 175.417 175.800 0.283 0.000 1.118 12 F CA -1.603 56.539 58.000 0.237 0.000 0.915 12 F CB 1.642 40.813 39.000 0.284 0.000 1.161 12 F HN 0.452 nan 8.300 nan 0.000 0.445 13 D N 4.043 124.721 120.400 0.463 0.000 2.274 13 D HA 0.344 4.989 4.640 0.008 0.000 0.239 13 D C -0.073 176.350 176.300 0.205 0.000 1.104 13 D CA 0.005 54.173 54.000 0.280 0.000 0.840 13 D CB 1.995 42.939 40.800 0.239 0.000 1.100 13 D HN 0.108 nan 8.370 nan 0.000 0.477 14 I N 1.430 122.093 120.570 0.155 0.000 2.460 14 I HA 0.509 4.684 4.170 0.008 0.000 0.298 14 I C 0.353 176.514 176.117 0.073 0.000 0.989 14 I CA -0.929 60.441 61.300 0.118 0.000 1.173 14 I CB 1.311 39.360 38.000 0.081 0.000 1.338 14 I HN 0.275 nan 8.210 nan 0.000 0.456 15 A N 7.040 129.900 122.820 0.067 0.000 2.401 15 A HA 0.865 5.190 4.320 0.008 0.000 0.310 15 A C -0.786 176.826 177.584 0.046 0.000 1.075 15 A CA -0.526 51.540 52.037 0.049 0.000 0.746 15 A CB 1.414 20.443 19.000 0.048 0.000 1.277 15 A HN 0.600 nan 8.150 nan 0.000 0.425 16 I N 2.172 122.762 120.570 0.035 0.000 2.411 16 I HA 0.254 4.429 4.170 0.008 0.000 0.284 16 I C -0.353 175.787 176.117 0.039 0.000 1.012 16 I CA -0.611 60.710 61.300 0.035 0.000 1.119 16 I CB 1.286 39.299 38.000 0.022 0.000 1.261 16 I HN 0.702 nan 8.210 nan 0.000 0.448 17 N N 4.708 123.437 118.700 0.047 0.000 2.725 17 N HA -0.255 4.490 4.740 0.008 0.000 0.251 17 N C 0.458 175.989 175.510 0.036 0.000 1.031 17 N CA 0.984 54.060 53.050 0.044 0.000 0.720 17 N CB -1.044 37.469 38.487 0.043 0.000 0.930 17 N HN 0.849 nan 8.380 nan 0.000 0.543 18 N N -1.380 117.342 118.700 0.037 0.000 2.863 18 N HA -0.263 4.481 4.740 0.008 0.000 0.245 18 N C -0.354 175.173 175.510 0.028 0.000 1.001 18 N CA 1.661 54.731 53.050 0.033 0.000 0.901 18 N CB -0.618 37.887 38.487 0.029 0.000 1.124 18 N HN 0.812 nan 8.380 nan 0.000 0.582 19 Q N 0.534 120.350 119.800 0.028 0.000 2.347 19 Q HA 0.461 4.805 4.340 0.008 0.000 0.262 19 Q C -2.613 173.401 176.000 0.023 0.000 0.980 19 Q CA -1.979 53.838 55.803 0.023 0.000 0.867 19 Q CB 1.271 30.020 28.738 0.020 0.000 1.242 19 Q HN 0.036 nan 8.270 nan 0.000 0.453 20 P HA -0.033 nan 4.420 nan 0.000 0.264 20 P C -0.829 176.481 177.300 0.017 0.000 1.193 20 P CA 0.409 63.524 63.100 0.025 0.000 0.763 20 P CB 1.069 32.782 31.700 0.022 0.000 0.810 21 A N 2.931 125.761 122.820 0.017 0.000 2.259 21 A HA 0.601 4.926 4.320 0.008 0.000 0.213 21 A C 0.890 178.472 177.584 -0.003 0.000 1.209 21 A CA 0.808 52.847 52.037 0.004 0.000 0.910 21 A CB -0.334 18.665 19.000 -0.003 0.000 0.946 21 A HN 0.717 nan 8.150 nan 0.000 0.497 22 G N -0.891 107.914 108.800 0.008 0.000 2.371 22 G HA2 0.192 4.157 3.960 0.008 0.000 0.663 22 G HA3 0.192 4.157 3.960 0.008 0.000 0.663 22 G C -0.736 174.176 174.900 0.020 0.000 1.311 22 G CA -0.397 44.701 45.100 -0.002 0.000 0.985 22 G HN 0.610 nan 8.290 nan 0.000 0.566 23 R N -0.612 119.886 120.500 -0.003 0.000 2.460 23 R HA 0.694 5.039 4.340 0.008 0.000 0.303 23 R C -0.614 175.652 176.300 -0.057 0.000 0.968 23 R CA -0.668 55.444 56.100 0.021 0.000 0.889 23 R CB 1.665 31.959 30.300 -0.010 0.000 1.123 23 R HN 0.551 nan 8.270 nan 0.000 0.455 24 V N 5.095 124.969 119.914 -0.067 0.000 2.398 24 V HA 0.378 4.503 4.120 0.008 0.000 0.286 24 V C -0.381 175.427 176.094 -0.478 0.000 1.026 24 V CA -0.716 61.387 62.300 -0.328 0.000 0.868 24 V CB 1.676 33.270 31.823 -0.382 0.000 0.982 24 V HN 0.515 nan 8.190 nan 0.000 0.443 25 V N 5.349 124.947 119.914 -0.527 0.000 2.513 25 V HA 0.578 4.703 4.120 0.008 0.000 0.299 25 V C -0.661 175.069 176.094 -0.607 0.000 1.035 25 V CA -0.522 61.530 62.300 -0.414 0.000 0.889 25 V CB 1.614 33.338 31.823 -0.166 0.000 0.988 25 V HN 0.677 nan 8.190 nan 0.000 0.440 26 F N 1.814 121.675 119.950 -0.149 0.000 2.508 26 F HA 0.555 5.088 4.527 0.011 0.000 0.325 26 F C 0.300 175.991 175.800 -0.181 0.000 1.090 26 F CA -0.654 57.207 58.000 -0.232 0.000 0.945 26 F CB 1.678 40.467 39.000 -0.352 0.000 1.156 26 F HN 0.476 nan 8.300 nan 0.000 0.463 27 E N 3.340 123.510 120.200 -0.049 0.000 2.191 27 E HA 0.528 4.883 4.350 0.008 0.000 0.278 27 E C -1.536 174.874 176.600 -0.317 0.000 0.972 27 E CA -0.556 55.786 56.400 -0.097 0.000 0.804 27 E CB 1.012 30.687 29.700 -0.041 0.000 1.110 27 E HN 0.601 nan 8.360 nan 0.000 0.394 28 L N 4.518 125.626 121.223 -0.193 0.000 2.307 28 L HA 0.355 4.700 4.340 0.008 0.000 0.284 28 L C -0.558 176.273 176.870 -0.065 0.000 1.023 28 L CA -0.984 53.716 54.840 -0.233 0.000 0.810 28 L CB 0.807 42.868 42.059 0.005 0.000 1.231 28 L HN 0.641 nan 8.230 nan 0.000 0.423 29 F N 1.291 121.268 119.950 0.046 0.000 2.659 29 F HA 0.069 4.601 4.527 0.008 0.000 0.360 29 F C 1.807 177.648 175.800 0.069 0.000 1.218 29 F CA -0.690 57.336 58.000 0.044 0.000 1.317 29 F CB -0.643 38.371 39.000 0.024 0.000 1.697 29 F HN 0.553 nan 8.300 nan 0.000 0.637 30 S N -1.017 114.810 115.700 0.212 0.000 2.447 30 S HA -0.185 4.290 4.470 0.008 0.000 0.233 30 S C 1.606 176.275 174.600 0.115 0.000 1.006 30 S CA 0.994 59.280 58.200 0.143 0.000 0.957 30 S CB -0.348 62.915 63.200 0.106 0.000 0.773 30 S HN 0.576 nan 8.310 nan 0.000 0.507 31 D N 1.541 122.012 120.400 0.118 0.000 2.269 31 D HA -0.037 4.607 4.640 0.008 0.000 0.208 31 D C 1.689 178.028 176.300 0.064 0.000 0.963 31 D CA 0.602 54.647 54.000 0.074 0.000 0.864 31 D CB -0.327 40.507 40.800 0.056 0.000 0.936 31 D HN 0.488 nan 8.370 nan 0.000 0.505 32 V N -0.176 119.797 119.914 0.098 0.000 2.788 32 V HA 0.055 4.180 4.120 0.008 0.000 0.241 32 V C 1.127 177.275 176.094 0.090 0.000 1.083 32 V CA 0.501 62.849 62.300 0.079 0.000 1.103 32 V CB 0.505 32.378 31.823 0.082 0.000 0.800 32 V HN 0.249 nan 8.190 nan 0.000 0.476 33 C N 1.777 121.158 119.300 0.135 0.000 3.401 33 C HA 0.362 4.826 4.460 0.008 0.000 0.204 33 C C -1.013 174.038 174.990 0.101 0.000 1.522 33 C CA -0.791 58.300 59.018 0.122 0.000 1.409 33 C CB 0.250 28.106 27.740 0.192 0.000 1.967 33 C HN 0.381 nan 8.230 nan 0.000 0.496 34 P HA -0.180 nan 4.420 nan 0.000 0.215 34 P C 1.583 178.899 177.300 0.027 0.000 1.157 34 P CA 1.562 64.692 63.100 0.050 0.000 0.868 34 P CB 0.371 32.087 31.700 0.026 0.000 0.788 35 K N -0.588 119.807 120.400 -0.009 0.000 2.097 35 K HA -0.091 4.233 4.320 0.008 0.000 0.206 35 K C 1.993 178.556 176.600 -0.060 0.000 1.049 35 K CA 1.824 58.064 56.287 -0.078 0.000 0.933 35 K CB -0.444 31.933 32.500 -0.205 0.000 0.717 35 K HN 0.033 nan 8.250 nan 0.000 0.442 36 T N 0.185 114.764 114.554 0.041 0.000 2.777 36 T HA -0.144 4.210 4.350 0.008 0.000 0.266 36 T C 2.014 176.626 174.700 -0.147 0.000 1.040 36 T CA 1.318 63.442 62.100 0.039 0.000 1.141 36 T CB -0.402 68.469 68.868 0.006 0.000 0.868 36 T HN 0.342 nan 8.240 nan 0.000 0.444 37 C N 1.235 120.522 119.300 -0.022 0.000 2.429 37 C HA -0.021 4.444 4.460 0.008 0.000 0.277 37 C C 2.827 177.872 174.990 0.092 0.000 1.262 37 C CA 0.679 59.748 59.018 0.086 0.000 1.733 37 C CB -0.898 26.930 27.740 0.148 0.000 2.010 37 C HN 0.600 nan 8.230 nan 0.000 0.483 38 E N 1.787 122.015 120.200 0.048 0.000 2.110 38 E HA -0.174 4.181 4.350 0.008 0.000 0.193 38 E C 1.761 178.336 176.600 -0.041 0.000 0.988 38 E CA 1.687 58.103 56.400 0.027 0.000 0.804 38 E CB -0.495 29.233 29.700 0.045 0.000 0.745 38 E HN 0.631 nan 8.360 nan 0.000 0.458 39 N N -0.768 117.877 118.700 -0.090 0.000 2.043 39 N HA -0.203 4.542 4.740 0.008 0.000 0.193 39 N C 1.649 177.123 175.510 -0.061 0.000 1.037 39 N CA 1.710 54.636 53.050 -0.207 0.000 0.851 39 N CB -0.536 37.819 38.487 -0.219 0.000 1.027 39 N HN 0.270 nan 8.380 nan 0.000 0.422 40 F N 1.270 121.172 119.950 -0.081 0.000 2.134 40 F HA -0.034 4.498 4.527 0.009 0.000 0.299 40 F C 2.605 178.422 175.800 0.029 0.000 1.097 40 F CA 1.349 59.379 58.000 0.050 0.000 1.264 40 F CB -0.338 38.748 39.000 0.145 0.000 1.001 40 F HN 0.015 nan 8.300 nan 0.000 0.479 41 R N -0.312 120.287 120.500 0.165 0.000 2.083 41 R HA -0.220 4.125 4.340 0.008 0.000 0.237 41 R C 2.257 178.496 176.300 -0.102 0.000 1.137 41 R CA 2.185 58.317 56.100 0.053 0.000 0.951 41 R CB -1.079 29.268 30.300 0.079 0.000 0.851 41 R HN 0.435 nan 8.270 nan 0.000 0.434 42 C N 0.474 119.688 119.300 -0.143 0.000 2.435 42 C HA 0.005 4.470 4.460 0.008 0.000 0.279 42 C C 2.547 177.348 174.990 -0.316 0.000 1.321 42 C CA 0.312 59.201 59.018 -0.214 0.000 1.752 42 C CB -0.827 26.776 27.740 -0.229 0.000 1.959 42 C HN 0.502 nan 8.230 nan 0.000 0.500 43 L N -0.299 120.671 121.223 -0.421 0.000 2.201 43 L HA -0.144 4.201 4.340 0.008 0.000 0.212 43 L C 2.529 179.087 176.870 -0.520 0.000 1.105 43 L CA 1.003 55.431 54.840 -0.687 0.000 0.775 43 L CB -0.604 40.736 42.059 -1.198 0.000 0.913 43 L HN 0.435 nan 8.230 nan 0.000 0.440 44 C N -0.647 118.459 119.300 -0.323 0.000 2.457 44 C HA -0.121 4.344 4.460 0.008 0.000 0.278 44 C C 3.015 177.979 174.990 -0.043 0.000 1.309 44 C CA 1.462 60.428 59.018 -0.087 0.000 1.735 44 C CB -0.899 26.764 27.740 -0.129 0.000 1.992 44 C HN 0.659 nan 8.230 nan 0.000 0.493 45 T N -2.616 111.850 114.554 -0.146 0.000 3.054 45 T HA 0.272 4.627 4.350 0.008 0.000 0.259 45 T C 1.637 176.072 174.700 -0.441 0.000 1.092 45 T CA 1.479 63.475 62.100 -0.173 0.000 1.121 45 T CB -0.222 68.563 68.868 -0.138 0.000 0.912 45 T HN 0.920 nan 8.240 nan 0.000 0.489 46 G N 2.260 110.689 108.800 -0.619 0.000 2.162 46 G HA2 -0.352 3.613 3.960 0.008 0.000 0.260 46 G HA3 -0.352 3.613 3.960 0.008 0.000 0.260 46 G C 0.689 175.303 174.900 -0.477 0.000 0.976 46 G CA 0.656 45.223 45.100 -0.889 0.000 0.655 46 G HN 0.802 nan 8.290 nan 0.000 0.533 47 E N -0.163 119.840 120.200 -0.329 0.000 2.347 47 E HA 0.001 4.356 4.350 0.008 0.000 0.196 47 E C 1.689 178.173 176.600 -0.194 0.000 1.008 47 E CA 0.805 57.072 56.400 -0.222 0.000 0.852 47 E CB -0.083 29.520 29.700 -0.161 0.000 0.783 47 E HN 0.307 nan 8.360 nan 0.000 0.505 48 K N 0.813 121.080 120.400 -0.221 0.000 2.404 48 K HA 0.161 4.486 4.320 0.008 0.000 0.194 48 K C 1.013 177.509 176.600 -0.173 0.000 1.023 48 K CA 0.675 56.851 56.287 -0.186 0.000 1.094 48 K CB 0.790 33.164 32.500 -0.210 0.000 0.841 48 K HN 0.336 nan 8.250 nan 0.000 0.523 49 G N 0.852 109.535 108.800 -0.195 0.000 2.554 49 G HA2 -0.264 3.700 3.960 0.008 0.000 0.253 49 G HA3 -0.264 3.700 3.960 0.008 0.000 0.253 49 G C -0.393 174.412 174.900 -0.159 0.000 1.172 49 G CA -0.075 44.931 45.100 -0.156 0.000 0.950 49 G HN 0.176 nan 8.290 nan 0.000 0.557 50 T N 1.723 116.212 114.554 -0.109 0.000 2.795 50 T HA 0.611 4.965 4.350 0.008 0.000 0.282 50 T C 0.821 175.490 174.700 -0.051 0.000 0.980 50 T CA 0.565 62.617 62.100 -0.079 0.000 1.012 50 T CB 1.402 70.244 68.868 -0.044 0.000 0.936 50 T HN 1.512 nan 8.240 nan 0.000 0.457 51 G N 1.631 110.424 108.800 -0.011 0.000 2.398 51 G HA2 0.137 4.101 3.960 0.008 0.000 0.246 51 G HA3 0.137 4.101 3.960 0.008 0.000 0.246 51 G C 0.953 175.880 174.900 0.045 0.000 1.289 51 G CA -0.356 44.781 45.100 0.062 0.000 0.869 51 G HN 0.776 nan 8.290 nan 0.000 0.543 52 K N 1.431 121.848 120.400 0.027 0.000 2.002 52 K HA -0.121 4.204 4.320 0.008 0.000 0.209 52 K C 2.531 179.135 176.600 0.007 0.000 1.048 52 K CA 1.743 58.037 56.287 0.010 0.000 0.930 52 K CB -0.169 32.334 32.500 0.005 0.000 0.714 52 K HN 0.464 nan 8.250 nan 0.000 0.438 53 S N -0.418 115.282 115.700 -0.000 0.000 2.406 53 S HA -0.063 4.411 4.470 0.008 0.000 0.224 53 S C 1.806 176.403 174.600 -0.005 0.000 1.030 53 S CA 1.578 59.766 58.200 -0.021 0.000 0.958 53 S CB -0.199 62.961 63.200 -0.065 0.000 0.811 53 S HN 0.648 nan 8.310 nan 0.000 0.489 54 T N -1.637 112.934 114.554 0.029 0.000 3.054 54 T HA 0.115 4.469 4.350 0.008 0.000 0.259 54 T C 0.526 175.268 174.700 0.070 0.000 1.092 54 T CA 0.455 62.583 62.100 0.046 0.000 1.121 54 T CB -0.227 68.695 68.868 0.090 0.000 0.912 54 T HN 0.299 nan 8.240 nan 0.000 0.489 55 Q N 1.275 121.117 119.800 0.070 0.000 2.481 55 Q HA -0.154 4.191 4.340 0.008 0.000 0.272 55 Q C -0.321 175.722 176.000 0.072 0.000 1.157 55 Q CA 1.146 56.980 55.803 0.052 0.000 0.935 55 Q CB -1.707 27.048 28.738 0.028 0.000 1.338 55 Q HN 0.894 nan 8.270 nan 0.000 0.494 56 K N -1.732 118.748 120.400 0.133 0.000 2.444 56 K HA 0.762 5.086 4.320 0.008 0.000 0.252 56 K C -3.004 173.605 176.600 0.015 0.000 0.993 56 K CA -2.349 54.018 56.287 0.135 0.000 0.847 56 K CB 1.942 34.590 32.500 0.246 0.000 1.340 56 K HN -0.320 nan 8.250 nan 0.000 0.446 57 P HA 0.089 nan 4.420 nan 0.000 0.268 57 P C -0.557 176.334 177.300 -0.682 0.000 1.204 57 P CA -0.148 62.802 63.100 -0.250 0.000 0.768 57 P CB 0.340 31.963 31.700 -0.129 0.000 0.842 58 L N 4.418 125.281 121.223 -0.600 0.000 2.382 58 L HA 0.193 4.537 4.340 0.008 0.000 0.259 58 L C 0.574 177.090 176.870 -0.590 0.000 1.291 58 L CA 0.478 54.864 54.840 -0.757 0.000 1.176 58 L CB -1.131 40.677 42.059 -0.418 0.000 1.373 58 L HN 0.514 nan 8.230 nan 0.000 0.426 59 H N -0.307 118.281 119.070 -0.803 0.000 3.087 59 H HA 0.111 4.670 4.556 0.006 0.000 0.348 59 H C -0.416 174.707 175.328 -0.343 0.000 1.092 59 H CA -0.744 55.003 56.048 -0.502 0.000 1.285 59 H CB 1.310 30.878 29.762 -0.323 0.000 1.875 59 H HN 0.194 nan 8.280 nan 0.000 0.512 60 Y N 2.366 122.593 120.300 -0.121 0.000 2.583 60 Y HA 0.004 4.565 4.550 0.019 0.000 0.293 60 Y C 1.318 177.002 175.900 -0.360 0.000 1.157 60 Y CA 0.236 58.211 58.100 -0.207 0.000 1.315 60 Y CB -0.130 38.178 38.460 -0.253 0.000 1.021 60 Y HN 0.316 nan 8.280 nan 0.000 0.536 61 K N 1.541 121.616 120.400 -0.541 0.000 2.447 61 K HA 0.171 4.496 4.320 0.008 0.000 0.281 61 K C 0.261 176.718 176.600 -0.239 0.000 1.031 61 K CA 0.695 56.688 56.287 -0.490 0.000 1.019 61 K CB 0.209 32.210 32.500 -0.832 0.000 0.918 61 K HN 0.256 nan 8.250 nan 0.000 0.476 65 F N 2.548 122.518 119.950 0.034 0.000 2.405 65 F HA 0.177 4.712 4.527 0.013 0.000 0.358 65 F C 1.621 177.397 175.800 -0.040 0.000 1.151 65 F CA -0.285 57.703 58.000 -0.020 0.000 1.161 65 F CB 0.235 39.239 39.000 0.007 0.000 1.245 65 F HN 0.492 nan 8.300 nan 0.000 0.545 66 H N 2.359 121.435 119.070 0.009 0.000 2.553 66 H HA 0.233 4.795 4.556 0.009 0.000 0.265 66 H C 0.273 175.592 175.328 -0.015 0.000 0.964 66 H CA -0.044 56.000 56.048 -0.007 0.000 1.156 66 H CB 0.415 30.151 29.762 -0.044 0.000 1.411 66 H HN 0.468 nan 8.280 nan 0.000 0.558 67 R N 1.017 121.226 120.500 -0.486 0.000 2.515 67 R HA 0.476 4.821 4.340 0.008 0.000 0.291 67 R C -2.156 174.039 176.300 -0.176 0.000 1.046 67 R CA -0.514 55.401 56.100 -0.309 0.000 0.914 67 R CB 2.259 32.317 30.300 -0.403 0.000 1.191 67 R HN 0.026 nan 8.270 nan 0.000 0.435 68 V N 4.923 124.781 119.914 -0.094 0.000 2.577 68 V HA 0.467 4.591 4.120 0.008 0.000 0.303 68 V C -0.820 175.256 176.094 -0.030 0.000 1.042 68 V CA -0.712 61.560 62.300 -0.046 0.000 0.872 68 V CB 2.160 33.969 31.823 -0.024 0.000 0.998 68 V HN 0.501 nan 8.190 nan 0.000 0.423 69 V N 4.441 124.355 119.914 -0.000 0.000 2.447 69 V HA 0.401 4.525 4.120 0.008 0.000 0.292 69 V C 0.002 176.155 176.094 0.098 0.000 1.021 69 V CA -1.131 61.214 62.300 0.074 0.000 0.850 69 V CB 1.730 33.678 31.823 0.208 0.000 1.005 69 V HN 0.850 nan 8.190 nan 0.000 0.426 70 K N 3.921 124.360 120.400 0.064 0.000 2.489 70 K HA 0.088 4.412 4.320 0.008 0.000 0.278 70 K C 0.577 177.231 176.600 0.089 0.000 1.000 70 K CA 0.967 57.290 56.287 0.060 0.000 1.012 70 K CB -0.022 32.499 32.500 0.034 0.000 0.903 70 K HN 0.712 nan 8.250 nan 0.000 0.485 71 D N 1.750 122.201 120.400 0.083 0.000 3.077 71 D HA -0.235 4.410 4.640 0.008 0.000 0.212 71 D C -0.107 176.308 176.300 0.192 0.000 1.125 71 D CA 1.367 55.421 54.000 0.090 0.000 0.970 71 D CB -1.273 39.556 40.800 0.050 0.000 1.110 71 D HN 0.456 nan 8.370 nan 0.000 0.419 72 F N 0.095 120.040 119.950 -0.009 0.000 1.965 72 F HA 0.448 4.980 4.527 0.009 0.000 0.237 72 F C -0.021 175.790 175.800 0.018 0.000 1.132 72 F CA 1.096 59.092 58.000 -0.008 0.000 1.272 72 F CB 0.222 39.200 39.000 -0.035 0.000 1.657 72 F HN -0.026 nan 8.300 nan 0.000 0.525 73 M N 0.882 120.359 119.600 -0.205 0.000 2.895 73 M HA 0.555 5.039 4.480 0.008 0.000 0.271 73 M C -2.010 174.239 176.300 -0.085 0.000 1.174 73 M CA -0.943 54.232 55.300 -0.209 0.000 0.816 73 M CB 2.582 34.834 32.600 -0.580 0.000 1.647 73 M HN 0.095 nan 8.290 nan 0.000 0.506 74 V N -0.586 119.369 119.914 0.068 0.000 2.604 74 V HA 0.825 4.949 4.120 0.008 0.000 0.305 74 V C -1.172 175.060 176.094 0.230 0.000 1.043 74 V CA -0.270 62.119 62.300 0.149 0.000 0.888 74 V CB 1.690 33.628 31.823 0.192 0.000 0.995 74 V HN 1.097 nan 8.190 nan 0.000 0.429 75 Q N 2.261 122.097 119.800 0.060 0.000 2.372 75 Q HA 0.814 5.158 4.340 0.008 0.000 0.273 75 Q C -0.454 175.183 176.000 -0.605 0.000 1.078 75 Q CA -0.061 55.580 55.803 -0.271 0.000 0.806 75 Q CB 2.392 30.922 28.738 -0.347 0.000 1.332 75 Q HN 1.298 nan 8.270 nan 0.000 0.435 76 G N -0.319 107.812 108.800 -1.116 0.000 2.782 76 G HA2 0.602 4.567 3.960 0.008 0.000 0.304 76 G HA3 0.602 4.567 3.960 0.008 0.000 0.304 76 G C 0.074 174.470 174.900 -0.839 0.000 1.315 76 G CA -0.230 44.278 45.100 -0.986 0.000 0.791 76 G HN 1.268 nan 8.290 nan 0.000 0.519 77 G N -0.706 107.903 108.800 -0.318 0.000 2.144 77 G HA2 -0.181 3.783 3.960 0.008 0.000 0.218 77 G HA3 -0.181 3.783 3.960 0.008 0.000 0.218 77 G C 0.086 175.114 174.900 0.214 0.000 0.988 77 G CA 0.634 45.830 45.100 0.160 0.000 0.659 77 G HN 0.934 nan 8.290 nan 0.000 0.522 78 D N 0.951 121.356 120.400 0.008 0.000 2.517 78 D HA 0.396 5.041 4.640 0.008 0.000 0.220 78 D C 1.650 177.889 176.300 -0.101 0.000 1.158 78 D CA -0.903 53.009 54.000 -0.147 0.000 0.992 78 D CB -0.800 39.776 40.800 -0.374 0.000 1.058 78 D HN 0.352 nan 8.370 nan 0.000 0.516 79 F N 1.051 121.030 119.950 0.048 0.000 2.502 79 F HA 0.006 4.513 4.527 -0.034 0.000 0.298 79 F C 1.759 177.564 175.800 0.009 0.000 1.111 79 F CA 0.595 58.617 58.000 0.036 0.000 1.445 79 F CB -0.630 38.403 39.000 0.054 0.000 1.081 79 F HN 0.213 nan 8.300 nan 0.000 0.558 80 S N -1.276 114.236 115.700 -0.313 0.000 2.497 80 S HA 0.122 4.596 4.470 0.008 0.000 0.218 80 S C 1.561 176.102 174.600 -0.097 0.000 1.023 80 S CA 0.353 58.465 58.200 -0.146 0.000 0.913 80 S CB -0.158 62.873 63.200 -0.282 0.000 0.800 80 S HN 0.568 nan 8.310 nan 0.000 0.505 81 E N 0.470 120.586 120.200 -0.141 0.000 2.536 81 E HA 0.317 4.672 4.350 0.008 0.000 0.220 81 E C 1.036 177.566 176.600 -0.117 0.000 0.876 81 E CA 0.501 56.836 56.400 -0.108 0.000 1.190 81 E CB 0.449 30.078 29.700 -0.117 0.000 1.191 81 E HN 0.575 nan 8.360 nan 0.000 0.557 82 G N 2.264 110.968 108.800 -0.160 0.000 2.168 82 G HA2 -0.317 3.648 3.960 0.008 0.000 0.257 82 G HA3 -0.317 3.648 3.960 0.008 0.000 0.257 82 G C 0.273 175.033 174.900 -0.234 0.000 0.997 82 G CA 0.875 45.885 45.100 -0.151 0.000 0.708 82 G HN 0.480 nan 8.290 nan 0.000 0.520 83 N N -2.009 116.460 118.700 -0.385 0.000 2.039 83 N HA 0.412 5.157 4.740 0.008 0.000 0.228 83 N C 1.403 176.681 175.510 -0.386 0.000 1.369 83 N CA 1.137 54.007 53.050 -0.302 0.000 0.806 83 N CB -0.019 38.401 38.487 -0.111 0.000 1.190 83 N HN 1.515 nan 8.380 nan 0.000 0.506 84 G N 0.930 109.359 108.800 -0.618 0.000 2.232 84 G HA2 -0.309 3.656 3.960 0.008 0.000 0.226 84 G HA3 -0.309 3.656 3.960 0.008 0.000 0.226 84 G C 1.062 175.892 174.900 -0.117 0.000 0.996 84 G CA 0.204 45.153 45.100 -0.251 0.000 0.626 84 G HN 0.367 nan 8.290 nan 0.000 0.509 85 R N 0.821 121.250 120.500 -0.118 0.000 2.300 85 R HA 0.415 4.759 4.340 0.008 0.000 0.199 85 R C 1.810 178.080 176.300 -0.050 0.000 0.920 85 R CA 0.799 56.869 56.100 -0.050 0.000 1.046 85 R CB 0.289 30.568 30.300 -0.034 0.000 0.984 85 R HN 0.483 nan 8.270 nan 0.000 0.493 86 G N -0.694 108.036 108.800 -0.116 0.000 2.736 86 G HA2 0.589 4.553 3.960 0.008 0.000 0.229 86 G HA3 0.589 4.553 3.960 0.008 0.000 0.229 86 G C -0.152 174.661 174.900 -0.145 0.000 1.380 86 G CA -0.185 44.831 45.100 -0.140 0.000 1.040 86 G HN 0.332 nan 8.290 nan 0.000 0.568 87 G N -1.633 106.963 108.800 -0.340 0.000 2.712 87 G HA2 0.327 4.292 3.960 0.008 0.000 0.683 87 G HA3 0.327 4.292 3.960 0.008 0.000 0.683 87 G C -0.601 174.218 174.900 -0.134 0.000 1.320 87 G CA 0.373 45.181 45.100 -0.486 0.000 0.847 87 G HN 1.072 nan 8.290 nan 0.000 0.553 88 E N -1.286 118.936 120.200 0.036 0.000 2.388 88 E HA 0.570 4.925 4.350 0.008 0.000 0.281 88 E C 0.270 177.091 176.600 0.369 0.000 1.046 88 E CA -0.114 56.441 56.400 0.258 0.000 0.825 88 E CB 1.297 31.092 29.700 0.159 0.000 1.243 88 E HN 1.447 nan 8.360 nan 0.000 0.438 89 S N 1.969 117.886 115.700 0.363 0.000 2.645 89 S HA 0.242 4.717 4.470 0.008 0.000 0.266 89 S C 1.572 176.172 174.600 0.001 0.000 1.258 89 S CA -0.186 58.172 58.200 0.264 0.000 0.990 89 S CB 0.444 63.952 63.200 0.512 0.000 0.967 89 S HN 0.652 nan 8.310 nan 0.000 0.556 90 I N -1.980 118.396 120.570 -0.323 0.000 2.916 90 I HA 0.001 4.176 4.170 0.008 0.000 0.267 90 I C 0.817 176.666 176.117 -0.446 0.000 1.263 90 I CA 0.901 61.929 61.300 -0.454 0.000 1.471 90 I CB -0.579 37.056 38.000 -0.609 0.000 1.089 90 I HN 0.590 nan 8.210 nan 0.000 0.468 91 Y N 2.591 122.876 120.300 -0.025 0.000 2.466 91 Y HA 0.497 5.053 4.550 0.009 0.000 0.272 91 Y C 1.403 177.315 175.900 0.020 0.000 1.169 91 Y CA -0.336 57.749 58.100 -0.025 0.000 1.285 91 Y CB -0.505 37.924 38.460 -0.052 0.000 1.078 91 Y HN 0.322 nan 8.280 nan 0.000 0.523 92 G N -0.124 108.748 108.800 0.120 0.000 3.322 92 G HA2 0.331 4.296 3.960 0.008 0.000 0.686 92 G HA3 0.331 4.296 3.960 0.008 0.000 0.686 92 G C 0.426 175.380 174.900 0.089 0.000 1.015 92 G CA -0.472 44.677 45.100 0.081 0.000 0.826 92 G HN 0.982 nan 8.290 nan 0.000 0.538 93 G N 1.496 110.296 108.800 0.000 0.000 2.582 93 G HA2 0.128 4.092 3.960 0.008 0.000 0.288 93 G HA3 0.128 4.092 3.960 0.008 0.000 0.288 93 G C 0.169 175.129 174.900 0.099 0.000 1.247 93 G CA 0.820 45.824 45.100 -0.161 0.000 0.972 93 G HN 1.762 nan 8.290 nan 0.000 0.557 94 F N 0.690 120.735 119.950 0.159 0.000 2.497 94 F HA 0.829 5.373 4.527 0.028 0.000 0.331 94 F C 0.656 176.613 175.800 0.261 0.000 1.060 94 F CA -1.096 57.008 58.000 0.172 0.000 0.989 94 F CB 1.336 40.366 39.000 0.049 0.000 1.245 94 F HN 0.621 nan 8.300 nan 0.000 0.486 95 F N -1.835 118.303 119.950 0.313 0.000 2.631 95 F HA 0.772 5.298 4.527 -0.002 0.000 0.328 95 F C -0.657 175.203 175.800 0.099 0.000 1.067 95 F CA -1.554 56.548 58.000 0.170 0.000 0.969 95 F CB 0.625 39.720 39.000 0.158 0.000 1.332 95 F HN 0.441 nan 8.300 nan 0.000 0.490 96 E N 0.656 120.942 120.200 0.144 0.000 2.390 96 E HA 0.106 4.460 4.350 0.008 0.000 0.261 96 E C -1.029 175.536 176.600 -0.058 0.000 1.076 96 E CA -0.492 55.916 56.400 0.013 0.000 0.905 96 E CB 0.334 30.053 29.700 0.032 0.000 0.984 96 E HN 0.406 nan 8.360 nan 0.000 0.427 97 D N 2.532 122.872 120.400 -0.100 0.000 2.451 97 D HA -0.081 4.564 4.640 0.008 0.000 0.254 97 D C 0.609 176.800 176.300 -0.182 0.000 1.204 97 D CA 0.610 54.532 54.000 -0.129 0.000 0.896 97 D CB 0.923 41.667 40.800 -0.094 0.000 1.136 97 D HN 0.552 nan 8.370 nan 0.000 0.499 98 E N 1.464 121.595 120.200 -0.115 0.000 2.075 98 E HA -0.055 4.300 4.350 0.008 0.000 0.190 98 E C 0.074 176.560 176.600 -0.190 0.000 0.969 98 E CA 0.222 56.569 56.400 -0.089 0.000 0.815 98 E CB 0.479 30.201 29.700 0.036 0.000 0.776 98 E HN 0.269 nan 8.360 nan 0.000 0.457 99 S N -1.434 114.131 115.700 -0.225 0.000 2.533 99 S HA 0.325 4.799 4.470 0.008 0.000 0.271 99 S C -1.055 173.452 174.600 -0.154 0.000 1.143 99 S CA -0.780 57.292 58.200 -0.213 0.000 0.891 99 S CB 0.641 63.828 63.200 -0.022 0.000 1.105 99 S HN 0.144 nan 8.310 nan 0.000 0.468 100 F N 2.679 122.656 119.950 0.046 0.000 2.639 100 F HA 0.448 4.980 4.527 0.007 0.000 0.300 100 F C 1.917 177.742 175.800 0.042 0.000 1.109 100 F CA -0.044 57.988 58.000 0.054 0.000 1.335 100 F CB -0.476 38.549 39.000 0.042 0.000 1.014 100 F HN 0.716 nan 8.300 nan 0.000 0.537 101 A N -0.274 122.641 122.820 0.158 0.000 1.902 101 A HA -0.019 4.306 4.320 0.008 0.000 0.217 101 A C 1.125 178.747 177.584 0.064 0.000 1.181 101 A CA 0.941 53.032 52.037 0.090 0.000 0.623 101 A CB -0.594 18.428 19.000 0.037 0.000 0.818 101 A HN 0.018 nan 8.150 nan 0.000 0.443 102 V N 1.611 121.560 119.914 0.057 0.000 2.461 102 V HA 0.160 4.285 4.120 0.008 0.000 0.275 102 V C 0.136 176.235 176.094 0.010 0.000 1.047 102 V CA -0.457 61.846 62.300 0.005 0.000 0.955 102 V CB 1.058 32.882 31.823 0.001 0.000 0.988 102 V HN 0.389 nan 8.190 nan 0.000 0.471 103 K N 2.922 123.329 120.400 0.012 0.000 2.185 103 K HA 0.354 4.679 4.320 0.008 0.000 0.271 103 K C -0.418 176.192 176.600 0.017 0.000 1.013 103 K CA -0.605 55.714 56.287 0.052 0.000 0.943 103 K CB 0.600 33.141 32.500 0.068 0.000 0.998 103 K HN 0.656 nan 8.250 nan 0.000 0.468 104 H N 1.820 120.934 119.070 0.074 0.000 2.970 104 H HA 0.017 4.577 4.556 0.007 0.000 0.226 104 H C 0.250 175.612 175.328 0.056 0.000 1.909 104 H CA -0.258 55.831 56.048 0.069 0.000 1.388 104 H CB -0.507 29.305 29.762 0.084 0.000 1.773 104 H HN 0.484 nan 8.280 nan 0.000 0.559 105 N N 0.959 119.734 118.700 0.124 0.000 2.234 105 N HA 0.028 4.773 4.740 0.008 0.000 0.227 105 N C -0.399 175.147 175.510 0.059 0.000 1.151 105 N CA -0.427 52.675 53.050 0.087 0.000 0.865 105 N CB 0.545 39.070 38.487 0.063 0.000 1.066 105 N HN 0.493 nan 8.380 nan 0.000 0.515 106 K N -1.468 118.964 120.400 0.054 0.000 2.597 106 K HA 0.252 4.577 4.320 0.008 0.000 0.282 106 K C -0.809 175.776 176.600 -0.025 0.000 0.975 106 K CA -0.983 55.312 56.287 0.013 0.000 0.867 106 K CB 1.133 33.644 32.500 0.019 0.000 1.465 106 K HN -0.049 nan 8.250 nan 0.000 0.417 107 E N 1.848 121.963 120.200 -0.141 0.000 2.422 107 E HA -0.011 4.344 4.350 0.008 0.000 0.260 107 E C -0.313 176.153 176.600 -0.223 0.000 1.108 107 E CA 0.145 56.325 56.400 -0.367 0.000 0.943 107 E CB -0.158 29.050 29.700 -0.819 0.000 0.961 107 E HN 0.718 nan 8.360 nan 0.000 0.443 108 F N -1.803 118.173 119.950 0.043 0.000 2.965 108 F HA -0.243 4.288 4.527 0.007 0.000 0.287 108 F C 0.074 175.868 175.800 -0.010 0.000 0.790 108 F CA -0.205 57.809 58.000 0.023 0.000 1.279 108 F CB -1.698 37.307 39.000 0.008 0.000 1.409 108 F HN 0.289 nan 8.300 nan 0.000 0.446 109 L N 1.365 122.642 121.223 0.089 0.000 2.375 109 L HA 0.536 4.881 4.340 0.008 0.000 0.271 109 L C 0.056 176.809 176.870 -0.195 0.000 1.107 109 L CA -0.924 53.886 54.840 -0.050 0.000 0.806 109 L CB 1.223 43.245 42.059 -0.062 0.000 1.146 109 L HN 0.084 nan 8.230 nan 0.000 0.447 110 L N 2.465 123.424 121.223 -0.439 0.000 2.272 110 L HA 0.561 4.906 4.340 0.008 0.000 0.289 110 L C -0.237 176.064 176.870 -0.949 0.000 1.032 110 L CA 0.630 55.018 54.840 -0.753 0.000 0.810 110 L CB 1.456 42.834 42.059 -1.135 0.000 1.205 110 L HN 0.588 nan 8.230 nan 0.000 0.422 111 S N 4.957 120.181 115.700 -0.794 0.000 2.588 111 S HA 0.697 5.171 4.470 0.008 0.000 0.275 111 S C -0.832 173.693 174.600 -0.126 0.000 1.130 111 S CA -0.860 57.029 58.200 -0.518 0.000 0.855 111 S CB 1.176 63.885 63.200 -0.819 0.000 1.116 111 S HN 0.555 nan 8.310 nan 0.000 0.472 112 M N 3.253 123.046 119.600 0.322 0.000 2.146 112 M HA 0.400 4.885 4.480 0.008 0.000 0.357 112 M C 0.549 177.209 176.300 0.600 0.000 1.261 112 M CA -0.374 55.174 55.300 0.414 0.000 1.106 112 M CB 0.269 33.017 32.600 0.246 0.000 1.612 112 M HN 0.805 nan 8.290 nan 0.000 0.470 113 A N 4.883 128.032 122.820 0.547 0.000 2.406 113 A HA 0.535 4.860 4.320 0.008 0.000 0.243 113 A C 0.257 178.002 177.584 0.268 0.000 1.082 113 A CA -0.171 52.135 52.037 0.448 0.000 0.786 113 A CB 0.124 19.262 19.000 0.229 0.000 1.029 113 A HN 0.979 nan 8.150 nan 0.000 0.495 114 N N -1.313 117.517 118.700 0.216 0.000 3.179 114 N HA 0.413 5.158 4.740 0.008 0.000 0.250 114 N C -0.782 174.714 175.510 -0.023 0.000 1.507 114 N CA -0.632 52.405 53.050 -0.022 0.000 0.883 114 N CB 0.684 39.116 38.487 -0.092 0.000 1.435 114 N HN 0.536 nan 8.380 nan 0.000 0.532 115 R N -0.579 119.852 120.500 -0.115 0.000 2.727 115 R HA 0.669 5.014 4.340 0.008 0.000 0.410 115 R C 0.086 176.365 176.300 -0.034 0.000 1.101 115 R CA -0.263 55.807 56.100 -0.049 0.000 1.045 115 R CB -0.161 30.118 30.300 -0.035 0.000 1.380 115 R HN 0.943 nan 8.270 nan 0.000 0.587 116 G N 1.283 110.055 108.800 -0.047 0.000 2.343 116 G HA2 -0.140 3.825 3.960 0.008 0.000 0.465 116 G HA3 -0.140 3.825 3.960 0.008 0.000 0.465 116 G C -1.588 173.289 174.900 -0.039 0.000 1.282 116 G CA -1.032 44.055 45.100 -0.022 0.000 0.996 116 G HN 0.218 nan 8.290 nan 0.000 0.521 117 K N 0.521 120.918 120.400 -0.006 0.000 2.489 117 K HA 0.316 4.640 4.320 0.008 0.000 0.278 117 K C 0.008 176.603 176.600 -0.008 0.000 1.000 117 K CA 0.929 57.218 56.287 0.003 0.000 1.012 117 K CB 0.024 32.539 32.500 0.025 0.000 0.903 117 K HN 0.580 nan 8.250 nan 0.000 0.485 118 D N 2.389 122.773 120.400 -0.027 0.000 2.699 118 D HA -0.137 4.508 4.640 0.008 0.000 0.239 118 D C -0.307 175.969 176.300 -0.040 0.000 1.136 118 D CA 1.682 55.660 54.000 -0.036 0.000 0.668 118 D CB -1.357 39.452 40.800 0.015 0.000 1.060 118 D HN 0.753 nan 8.370 nan 0.000 0.429 119 T N -3.087 111.360 114.554 -0.178 0.000 3.487 119 T HA 0.130 4.485 4.350 0.008 0.000 0.287 119 T C 0.198 174.445 174.700 -0.753 0.000 1.004 119 T CA -0.737 61.113 62.100 -0.417 0.000 0.977 119 T CB 0.225 68.838 68.868 -0.426 0.000 1.180 119 T HN -0.016 nan 8.240 nan 0.000 0.490 120 N N 1.359 119.734 118.700 -0.542 0.000 2.475 120 N HA 0.406 5.151 4.740 0.008 0.000 0.267 120 N C 0.697 176.024 175.510 -0.305 0.000 1.169 120 N CA 0.305 52.989 53.050 -0.608 0.000 0.947 120 N CB 1.762 39.525 38.487 -1.207 0.000 1.061 120 N HN 0.619 nan 8.380 nan 0.000 0.466 121 G N 0.624 109.390 108.800 -0.057 0.000 3.069 121 G HA2 0.058 4.023 3.960 0.008 0.000 0.205 121 G HA3 0.058 4.023 3.960 0.008 0.000 0.205 121 G C 0.685 175.814 174.900 0.382 0.000 1.771 121 G CA -0.044 45.263 45.100 0.344 0.000 0.739 121 G HN 0.509 nan 8.290 nan 0.000 0.784 122 S N -0.837 115.073 115.700 0.351 0.000 2.520 122 S HA 0.267 4.741 4.470 0.008 0.000 0.219 122 S C 0.742 175.672 174.600 0.551 0.000 1.028 122 S CA -0.149 58.334 58.200 0.471 0.000 0.921 122 S CB 0.170 63.693 63.200 0.539 0.000 0.844 122 S HN 0.409 nan 8.310 nan 0.000 0.495 123 Q N 1.295 121.287 119.800 0.321 0.000 2.327 123 Q HA 0.530 4.874 4.340 0.008 0.000 0.254 123 Q C -0.855 175.317 176.000 0.287 0.000 0.952 123 Q CA -0.286 55.637 55.803 0.200 0.000 0.884 123 Q CB 0.700 29.491 28.738 0.088 0.000 1.224 123 Q HN 0.650 nan 8.270 nan 0.000 0.422 124 F N 0.106 120.208 119.950 0.254 0.000 2.620 124 F HA 0.812 5.341 4.527 0.002 0.000 0.320 124 F C -1.144 174.801 175.800 0.242 0.000 1.069 124 F CA -1.617 56.538 58.000 0.259 0.000 0.953 124 F CB 1.083 40.256 39.000 0.288 0.000 1.322 124 F HN 0.427 nan 8.300 nan 0.000 0.479 125 F N -0.265 119.780 119.950 0.158 0.000 2.626 125 F HA 0.850 5.380 4.527 0.005 0.000 0.311 125 F C -1.831 174.080 175.800 0.185 0.000 1.088 125 F CA -2.026 56.009 58.000 0.058 0.000 0.949 125 F CB 1.482 40.395 39.000 -0.145 0.000 1.322 125 F HN 0.462 nan 8.300 nan 0.000 0.461 126 I N 2.266 123.044 120.570 0.347 0.000 2.389 126 I HA 0.331 4.505 4.170 0.008 0.000 0.288 126 I C 0.037 176.304 176.117 0.250 0.000 0.999 126 I CA -0.853 60.596 61.300 0.249 0.000 1.129 126 I CB 2.162 40.404 38.000 0.403 0.000 1.288 126 I HN 0.869 nan 8.210 nan 0.000 0.444 127 T N 0.686 115.345 114.554 0.174 0.000 2.900 127 T HA 0.143 4.497 4.350 0.008 0.000 0.307 127 T C 0.908 175.632 174.700 0.040 0.000 1.065 127 T CA -0.023 62.164 62.100 0.145 0.000 1.105 127 T CB 1.118 70.073 68.868 0.145 0.000 0.979 127 T HN 0.798 nan 8.240 nan 0.000 0.544 128 T N -2.174 112.372 114.554 -0.013 0.000 3.043 128 T HA 0.381 4.736 4.350 0.008 0.000 0.272 128 T C 0.243 174.847 174.700 -0.160 0.000 0.990 128 T CA -0.551 61.468 62.100 -0.134 0.000 0.897 128 T CB 0.203 69.062 68.868 -0.014 0.000 1.111 128 T HN 0.539 nan 8.240 nan 0.000 0.529 129 K N 1.028 121.394 120.400 -0.058 0.000 2.548 129 K HA 0.500 4.824 4.320 0.008 0.000 0.282 129 K C -3.387 173.235 176.600 0.036 0.000 1.006 129 K CA -2.171 54.102 56.287 -0.023 0.000 0.892 129 K CB 1.360 33.883 32.500 0.038 0.000 1.499 129 K HN -0.165 nan 8.250 nan 0.000 0.433 130 P HA 0.054 nan 4.420 nan 0.000 0.268 130 P C -0.203 177.180 177.300 0.139 0.000 1.204 130 P CA 0.234 63.386 63.100 0.087 0.000 0.768 130 P CB 0.195 31.935 31.700 0.066 0.000 0.842 131 T N -0.247 114.400 114.554 0.155 0.000 3.630 131 T HA 0.280 4.634 4.350 0.008 0.000 0.238 131 T C -1.904 172.758 174.700 -0.063 0.000 1.195 131 T CA -1.755 60.404 62.100 0.098 0.000 1.433 131 T CB 0.337 69.273 68.868 0.114 0.000 0.940 131 T HN 0.169 nan 8.240 nan 0.000 0.641 132 P HA -0.173 nan 4.420 nan 0.000 0.222 132 P C 1.540 178.858 177.300 0.029 0.000 1.147 132 P CA 1.160 64.311 63.100 0.084 0.000 0.790 132 P CB -0.213 31.555 31.700 0.114 0.000 0.780 133 H N -0.335 118.744 119.070 0.014 0.000 2.543 133 H HA 0.032 4.593 4.556 0.008 0.000 0.286 133 H C 1.646 176.975 175.328 0.003 0.000 1.037 133 H CA 0.498 56.542 56.048 -0.007 0.000 1.250 133 H CB -1.204 28.520 29.762 -0.063 0.000 1.373 133 H HN 0.193 nan 8.280 nan 0.000 0.580 134 L N 0.881 121.814 121.223 -0.485 0.000 2.492 134 L HA 0.032 4.376 4.340 0.008 0.000 0.223 134 L C 0.057 176.914 176.870 -0.021 0.000 1.132 134 L CA -0.026 54.628 54.840 -0.311 0.000 0.850 134 L CB -0.211 41.402 42.059 -0.744 0.000 0.966 134 L HN -0.008 nan 8.230 nan 0.000 0.454 135 D N 1.077 121.521 120.400 0.073 0.000 2.493 135 D HA 0.200 4.845 4.640 0.008 0.000 0.240 135 D C 1.297 177.537 176.300 -0.101 0.000 1.142 135 D CA 1.323 55.416 54.000 0.155 0.000 0.872 135 D CB 1.085 41.966 40.800 0.135 0.000 1.173 135 D HN 0.264 nan 8.370 nan 0.000 0.467 136 G N 2.126 110.622 108.800 -0.507 0.000 2.205 136 G HA2 -0.312 3.652 3.960 0.008 0.000 0.261 136 G HA3 -0.312 3.652 3.960 0.008 0.000 0.261 136 G C 0.863 175.021 174.900 -1.237 0.000 0.980 136 G CA 0.324 44.605 45.100 -1.365 0.000 0.632 136 G HN 0.667 nan 8.290 nan 0.000 0.533 137 H N -1.020 117.816 119.070 -0.389 0.000 2.657 137 H HA 0.191 4.751 4.556 0.007 0.000 0.262 137 H C 0.406 175.534 175.328 -0.333 0.000 0.965 137 H CA 0.731 56.609 56.048 -0.282 0.000 1.184 137 H CB 0.784 30.430 29.762 -0.194 0.000 1.443 137 H HN 0.539 nan 8.280 nan 0.000 0.462 138 H N 0.613 119.876 119.070 0.323 0.000 2.637 138 H HA 0.275 4.835 4.556 0.006 0.000 0.363 138 H C -0.568 175.057 175.328 0.495 0.000 1.131 138 H CA -0.609 55.700 56.048 0.434 0.000 1.183 138 H CB 3.013 33.128 29.762 0.588 0.000 1.637 138 H HN -0.135 nan 8.280 nan 0.000 0.531 139 V N 3.978 124.172 119.914 0.467 0.000 2.408 139 V HA 0.039 4.164 4.120 0.008 0.000 0.267 139 V C 0.475 176.753 176.094 0.306 0.000 1.047 139 V CA -0.540 61.981 62.300 0.369 0.000 0.937 139 V CB 0.943 32.911 31.823 0.241 0.000 0.999 139 V HN 0.422 nan 8.190 nan 0.000 0.472 140 V N 7.118 127.110 119.914 0.129 0.000 2.555 140 V HA 0.186 4.311 4.120 0.008 0.000 0.286 140 V C 0.560 176.761 176.094 0.179 0.000 1.044 140 V CA 0.278 62.556 62.300 -0.037 0.000 1.026 140 V CB 0.482 32.164 31.823 -0.235 0.000 0.981 140 V HN 0.944 nan 8.190 nan 0.000 0.480 141 F N 1.716 121.621 119.950 -0.076 0.000 2.915 141 F HA 0.800 5.335 4.527 0.014 0.000 0.347 141 F C 0.474 176.033 175.800 -0.402 0.000 1.104 141 F CA 0.019 57.984 58.000 -0.058 0.000 1.126 141 F CB 0.113 39.074 39.000 -0.065 0.000 1.145 141 F HN 0.604 nan 8.300 nan 0.000 0.541 142 G N 0.885 109.016 108.800 -1.115 0.000 2.490 142 G HA2 0.532 4.497 3.960 0.008 0.000 0.308 142 G HA3 0.532 4.497 3.960 0.008 0.000 0.308 142 G C -2.236 172.070 174.900 -0.990 0.000 1.286 142 G CA -0.369 43.828 45.100 -1.506 0.000 0.825 142 G HN 0.531 nan 8.290 nan 0.000 0.479 143 Q N -1.076 118.329 119.800 -0.658 0.000 2.479 143 Q HA 0.583 4.928 4.340 0.008 0.000 0.276 143 Q C -1.585 174.375 176.000 -0.067 0.000 0.989 143 Q CA -0.890 54.787 55.803 -0.211 0.000 0.864 143 Q CB 1.973 30.716 28.738 0.008 0.000 1.444 143 Q HN 0.581 nan 8.270 nan 0.000 0.388 144 V N 4.389 124.306 119.914 0.004 0.000 2.572 144 V HA 0.065 4.190 4.120 0.008 0.000 0.291 144 V C 1.265 177.278 176.094 -0.135 0.000 1.039 144 V CA 0.469 62.684 62.300 -0.142 0.000 1.055 144 V CB 0.425 32.117 31.823 -0.219 0.000 0.969 144 V HN 0.847 nan 8.190 nan 0.000 0.482 145 I N 1.292 121.751 120.570 -0.184 0.000 3.790 145 I HA 0.390 4.565 4.170 0.008 0.000 0.305 145 I C 0.808 176.830 176.117 -0.160 0.000 1.253 145 I CA 0.412 61.636 61.300 -0.126 0.000 1.355 145 I CB 0.726 38.681 38.000 -0.076 0.000 1.137 145 I HN 0.556 nan 8.210 nan 0.000 0.435 146 S N -0.051 115.511 115.700 -0.230 0.000 2.570 146 S HA 0.616 5.090 4.470 0.008 0.000 0.270 146 S C 0.192 174.622 174.600 -0.283 0.000 1.149 146 S CA 0.172 58.242 58.200 -0.217 0.000 0.837 146 S CB 1.456 64.559 63.200 -0.163 0.000 1.124 146 S HN 0.993 nan 8.310 nan 0.000 0.465 147 G N 2.255 110.907 108.800 -0.247 0.000 2.132 147 G HA2 -0.221 3.744 3.960 0.008 0.000 0.228 147 G HA3 -0.221 3.744 3.960 0.008 0.000 0.228 147 G C 0.437 175.138 174.900 -0.331 0.000 1.000 147 G CA 0.764 45.716 45.100 -0.247 0.000 0.693 147 G HN 0.676 nan 8.290 nan 0.000 0.515 148 Q N -0.023 119.509 119.800 -0.448 0.000 2.152 148 Q HA -0.017 4.327 4.340 0.008 0.000 0.206 148 Q C 2.281 178.067 176.000 -0.357 0.000 0.985 148 Q CA 2.240 57.605 55.803 -0.729 0.000 0.863 148 Q CB -0.185 28.068 28.738 -0.809 0.000 0.904 148 Q HN 0.728 nan 8.270 nan 0.000 0.422 149 E N -0.559 119.526 120.200 -0.191 0.000 2.150 149 E HA -0.107 4.248 4.350 0.008 0.000 0.193 149 E C 1.892 178.449 176.600 -0.071 0.000 0.985 149 E CA 0.957 57.307 56.400 -0.083 0.000 0.814 149 E CB -0.166 29.499 29.700 -0.059 0.000 0.752 149 E HN 0.136 nan 8.360 nan 0.000 0.466 150 V N 0.355 120.206 119.914 -0.105 0.000 2.295 150 V HA -0.236 3.888 4.120 0.008 0.000 0.246 150 V C 2.214 178.255 176.094 -0.088 0.000 1.049 150 V CA 1.393 63.641 62.300 -0.087 0.000 1.024 150 V CB -0.555 31.214 31.823 -0.089 0.000 0.648 150 V HN 0.149 nan 8.190 nan 0.000 0.447 151 V N -0.013 119.842 119.914 -0.099 0.000 2.332 151 V HA -0.240 3.885 4.120 0.008 0.000 0.248 151 V C 2.736 178.864 176.094 0.057 0.000 1.055 151 V CA 1.845 64.134 62.300 -0.018 0.000 1.038 151 V CB -0.850 31.007 31.823 0.057 0.000 0.651 151 V HN 0.433 nan 8.190 nan 0.000 0.450 152 R N -0.007 120.547 120.500 0.091 0.000 2.096 152 R HA -0.174 4.170 4.340 0.008 0.000 0.235 152 R C 2.240 178.563 176.300 0.038 0.000 1.127 152 R CA 1.641 57.803 56.100 0.104 0.000 0.968 152 R CB -0.630 29.739 30.300 0.115 0.000 0.861 152 R HN 0.699 nan 8.270 nan 0.000 0.440 153 E N 0.588 120.790 120.200 0.004 0.000 2.110 153 E HA -0.124 4.231 4.350 0.008 0.000 0.193 153 E C 2.007 178.592 176.600 -0.025 0.000 0.988 153 E CA 0.849 57.243 56.400 -0.009 0.000 0.804 153 E CB -0.017 29.672 29.700 -0.019 0.000 0.745 153 E HN 0.266 nan 8.360 nan 0.000 0.458 154 I N 0.977 121.508 120.570 -0.064 0.000 2.179 154 I HA -0.253 3.921 4.170 0.008 0.000 0.242 154 I C 2.658 178.750 176.117 -0.042 0.000 1.088 154 I CA 1.342 62.581 61.300 -0.102 0.000 1.357 154 I CB -0.401 37.441 38.000 -0.265 0.000 1.051 154 I HN 0.224 nan 8.210 nan 0.000 0.409 155 E N 1.176 121.372 120.200 -0.008 0.000 2.160 155 E HA -0.229 4.125 4.350 0.008 0.000 0.195 155 E C 1.367 177.977 176.600 0.017 0.000 0.991 155 E CA 1.091 57.503 56.400 0.020 0.000 0.810 155 E CB 0.054 29.786 29.700 0.053 0.000 0.742 155 E HN 0.461 nan 8.360 nan 0.000 0.466 156 N N 0.930 119.639 118.700 0.016 0.000 2.383 156 N HA -0.021 4.723 4.740 0.008 0.000 0.192 156 N C -0.244 175.276 175.510 0.017 0.000 1.141 156 N CA 0.234 53.296 53.050 0.019 0.000 0.851 156 N CB 0.342 38.843 38.487 0.023 0.000 0.976 156 N HN 0.170 nan 8.380 nan 0.000 0.465 157 Q N 1.174 120.979 119.800 0.009 0.000 2.364 157 Q HA 0.033 4.378 4.340 0.008 0.000 0.267 157 Q C 0.404 176.409 176.000 0.009 0.000 0.999 157 Q CA 0.342 56.154 55.803 0.016 0.000 0.886 157 Q CB 1.149 29.890 28.738 0.006 0.000 1.243 157 Q HN 0.124 nan 8.270 nan 0.000 0.415 158 K N 1.385 121.812 120.400 0.046 0.000 2.401 158 K HA 0.121 4.445 4.320 0.008 0.000 0.278 158 K C -0.272 176.239 176.600 -0.148 0.000 1.018 158 K CA 0.095 56.408 56.287 0.043 0.000 0.981 158 K CB 0.480 33.106 32.500 0.210 0.000 0.933 158 K HN 0.742 nan 8.250 nan 0.000 0.477 159 T N 0.164 114.530 114.554 -0.314 0.000 2.924 159 T HA 0.270 4.624 4.350 0.008 0.000 0.291 159 T C -0.263 173.916 174.700 -0.868 0.000 1.045 159 T CA -1.060 60.702 62.100 -0.563 0.000 1.015 159 T CB 1.429 70.138 68.868 -0.264 0.000 1.103 159 T HN 0.675 nan 8.240 nan 0.000 0.496 160 D N 0.715 120.583 120.400 -0.887 0.000 2.440 160 D HA 0.398 5.043 4.640 0.008 0.000 0.269 160 D C 1.572 177.762 176.300 -0.183 0.000 1.249 160 D CA -0.302 53.384 54.000 -0.522 0.000 1.055 160 D CB 0.000 40.635 40.800 -0.275 0.000 1.104 160 D HN 0.685 nan 8.370 nan 0.000 0.561 161 A N -0.999 121.792 122.820 -0.047 0.000 2.172 161 A HA 0.260 4.585 4.320 0.008 0.000 0.216 161 A C 1.761 179.330 177.584 -0.026 0.000 1.154 161 A CA 1.404 53.431 52.037 -0.017 0.000 0.701 161 A CB -0.805 18.206 19.000 0.019 0.000 0.789 161 A HN 0.653 nan 8.150 nan 0.000 0.465 162 A N -1.501 121.298 122.820 -0.035 0.000 2.500 162 A HA 0.502 4.826 4.320 0.008 0.000 0.267 162 A C 0.934 178.496 177.584 -0.037 0.000 1.290 162 A CA 0.708 52.732 52.037 -0.021 0.000 0.928 162 A CB -0.433 18.568 19.000 0.001 0.000 1.066 162 A HN 0.836 nan 8.150 nan 0.000 0.516 163 S N -0.800 114.854 115.700 -0.075 0.000 3.490 163 S HA -0.179 4.296 4.470 0.008 0.000 0.301 163 S C 0.211 174.751 174.600 -0.101 0.000 1.233 163 S CA 1.461 59.607 58.200 -0.089 0.000 0.914 163 S CB -1.584 61.584 63.200 -0.053 0.000 1.047 163 S HN 0.888 nan 8.310 nan 0.000 0.602 164 K N 1.830 122.165 120.400 -0.110 0.000 2.227 164 K HA 0.381 4.705 4.320 0.008 0.000 0.280 164 K C -2.862 173.642 176.600 -0.161 0.000 1.041 164 K CA -2.234 54.006 56.287 -0.078 0.000 0.905 164 K CB 0.710 33.203 32.500 -0.011 0.000 1.068 164 K HN -0.094 nan 8.250 nan 0.000 0.470 165 P HA -0.067 nan 4.420 nan 0.000 0.265 165 P C -0.223 177.048 177.300 -0.048 0.000 1.187 165 P CA 0.349 63.391 63.100 -0.096 0.000 0.766 165 P CB 0.259 31.962 31.700 0.005 0.000 0.820 166 F N 1.460 121.429 119.950 0.032 0.000 2.234 166 F HA -0.101 4.431 4.527 0.008 0.000 0.299 166 F C 1.641 177.459 175.800 0.030 0.000 1.087 166 F CA 0.400 58.417 58.000 0.029 0.000 1.340 166 F CB -0.183 38.830 39.000 0.022 0.000 1.031 166 F HN 0.275 nan 8.300 nan 0.000 0.500 167 A N 0.730 123.673 122.820 0.205 0.000 2.340 167 A HA 0.114 4.439 4.320 0.008 0.000 0.268 167 A C 0.103 177.749 177.584 0.103 0.000 1.100 167 A CA -0.438 51.675 52.037 0.127 0.000 0.803 167 A CB 0.116 19.174 19.000 0.096 0.000 1.043 167 A HN 0.294 nan 8.150 nan 0.000 0.488 168 E N 1.736 121.990 120.200 0.090 0.000 2.129 168 E HA 0.357 4.711 4.350 0.008 0.000 0.283 168 E C -1.226 175.426 176.600 0.087 0.000 1.080 168 E CA -0.255 56.197 56.400 0.087 0.000 0.867 168 E CB 0.455 30.199 29.700 0.074 0.000 1.056 168 E HN 0.331 nan 8.360 nan 0.000 0.404 169 V N 6.708 126.688 119.914 0.110 0.000 2.288 169 V HA 0.299 4.424 4.120 0.008 0.000 0.266 169 V C 0.223 176.434 176.094 0.195 0.000 1.048 169 V CA -0.396 61.978 62.300 0.122 0.000 0.842 169 V CB 0.569 32.455 31.823 0.105 0.000 1.064 169 V HN 0.580 nan 8.190 nan 0.000 0.472 170 R N 3.811 124.395 120.500 0.140 0.000 2.589 170 R HA 0.617 4.962 4.340 0.008 0.000 0.293 170 R C -0.537 175.830 176.300 0.111 0.000 0.963 170 R CA -0.797 55.374 56.100 0.119 0.000 0.905 170 R CB 1.506 31.849 30.300 0.072 0.000 1.144 170 R HN 0.623 nan 8.270 nan 0.000 0.459 171 I N 6.828 127.432 120.570 0.055 0.000 2.311 171 I HA -0.022 4.153 4.170 0.008 0.000 0.297 171 I C 1.069 177.179 176.117 -0.011 0.000 1.131 171 I CA 0.048 61.334 61.300 -0.024 0.000 1.289 171 I CB 0.610 38.441 38.000 -0.282 0.000 1.446 171 I HN 0.665 nan 8.210 nan 0.000 0.524 172 L N 3.918 125.168 121.223 0.046 0.000 2.093 172 L HA -0.049 4.296 4.340 0.008 0.000 0.208 172 L C 0.689 177.584 176.870 0.040 0.000 1.085 172 L CA 1.081 55.947 54.840 0.043 0.000 0.755 172 L CB -0.356 41.743 42.059 0.067 0.000 0.904 172 L HN 0.520 nan 8.230 nan 0.000 0.435 173 S N -2.138 113.613 115.700 0.085 0.000 2.570 173 S HA 0.618 5.092 4.470 0.008 0.000 0.270 173 S C -0.980 173.701 174.600 0.136 0.000 1.149 173 S CA -0.931 57.340 58.200 0.119 0.000 0.837 173 S CB 2.259 65.594 63.200 0.226 0.000 1.124 173 S HN 0.310 nan 8.310 nan 0.000 0.465 174 C N -0.688 118.608 119.300 -0.006 0.000 3.306 174 C HA 1.076 5.540 4.460 0.008 0.000 0.335 174 C C 0.193 174.773 174.990 -0.683 0.000 1.382 174 C CA -0.019 58.783 59.018 -0.360 0.000 1.254 174 C CB 0.877 28.608 27.740 -0.015 0.000 1.555 174 C HN 1.539 nan 8.230 nan 0.000 0.463 175 G N 0.040 108.158 108.800 -1.137 0.000 2.323 175 G HA2 0.491 4.456 3.960 0.008 0.000 0.291 175 G HA3 0.491 4.456 3.960 0.008 0.000 0.291 175 G C -2.267 172.433 174.900 -0.334 0.000 1.278 175 G CA -0.185 44.575 45.100 -0.566 0.000 0.860 175 G HN 1.151 nan 8.290 nan 0.000 0.504 176 E N -0.285 119.951 120.200 0.060 0.000 2.183 176 E HA 0.635 4.990 4.350 0.008 0.000 0.271 176 E C -0.070 176.707 176.600 0.294 0.000 0.919 176 E CA -0.676 55.825 56.400 0.168 0.000 0.781 176 E CB 1.366 31.121 29.700 0.091 0.000 1.140 176 E HN 0.446 nan 8.360 nan 0.000 0.402 177 L N 0.000 121.388 121.223 0.276 0.000 2.949 177 L HA 0.000 4.345 4.340 0.008 0.000 0.249 177 L CA 0.000 54.948 54.840 0.180 0.000 0.813 177 L CB 0.000 42.140 42.059 0.134 0.000 0.961 177 L HN 0.000 nan 8.230 nan 0.000 0.502