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 3gdv_1_A DATA FIRST_RESID 38 DATA SEQUENCE DSTDETPASY NLAVRRAAPA VVNVYNRGLN XXXXNQLEIR TLGSGVIMDQ DATA SEQUENCE RGYIITNKHV INDADQIIVA LQDGRVFEAL LVGSDSLTDL AVLKINATGG DATA SEQUENCE LPTIPINARR VPHIGDVVLA IGNPYNLGQT ITQGIISATG RIGLNPTGRQ DATA SEQUENCE NFLQTDASIN PGNXGGALVN SLGELMGINT LSFDKSXXGE TPEGIGFAIP DATA SEQUENCE FQLATKIMDK LIRDGRVIRG YIGIGGREXX XXXXXXXXXX XXQGIVVNEV DATA SEQUENCE SPDGPAANAG IQVNDLIISV DNKPAISALE TMAQVAEIRP GSVIPVVVMR DATA SEQUENCE DDKQLTLQVT IQEYPA 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 38 D HA 0.000 nan 4.640 nan 0.000 0.175 38 D C 0.000 176.297 176.300 -0.005 0.000 2.045 38 D CA 0.000 53.997 54.000 -0.004 0.000 0.868 38 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 39 S N -0.923 114.773 115.700 -0.006 0.000 2.603 39 S HA -0.071 4.392 4.470 -0.013 0.000 0.229 39 S C 2.132 176.727 174.600 -0.008 0.000 0.972 39 S CA 1.605 59.801 58.200 -0.007 0.000 0.935 39 S CB 0.258 63.453 63.200 -0.008 0.000 0.769 39 S HN 0.808 nan 8.310 nan 0.000 0.536 40 T N 1.111 115.661 114.554 -0.007 0.000 2.822 40 T HA -0.177 4.166 4.350 -0.013 0.000 0.270 40 T C 1.132 175.828 174.700 -0.007 0.000 1.064 40 T CA 1.900 63.996 62.100 -0.006 0.000 1.131 40 T CB -0.611 68.254 68.868 -0.005 0.000 0.858 40 T HN 0.462 nan 8.240 nan 0.000 0.483 41 D N 0.019 120.414 120.400 -0.007 0.000 2.398 41 D HA 0.208 4.840 4.640 -0.013 0.000 0.210 41 D C 0.602 176.896 176.300 -0.010 0.000 1.094 41 D CA -0.036 53.960 54.000 -0.008 0.000 0.839 41 D CB 0.375 41.171 40.800 -0.006 0.000 0.963 41 D HN 0.612 nan 8.370 nan 0.000 0.506 42 E N -0.766 119.427 120.200 -0.011 0.000 2.359 42 E HA 0.407 4.749 4.350 -0.013 0.000 0.255 42 E C -0.353 176.237 176.600 -0.017 0.000 1.191 42 E CA -0.345 56.047 56.400 -0.014 0.000 0.952 42 E CB 1.052 30.743 29.700 -0.014 0.000 1.152 42 E HN -0.156 nan 8.360 nan 0.000 0.496 43 T N 2.379 116.920 114.554 -0.021 0.000 2.809 43 T HA 0.355 4.697 4.350 -0.013 0.000 0.284 43 T C -2.311 172.367 174.700 -0.036 0.000 0.992 43 T CA -1.346 60.738 62.100 -0.027 0.000 0.957 43 T CB 1.159 70.010 68.868 -0.029 0.000 0.942 43 T HN 0.245 nan 8.240 nan 0.000 0.439 44 P HA 0.482 nan 4.420 nan 0.000 0.276 44 P C -0.584 176.670 177.300 -0.077 0.000 1.230 44 P CA -0.607 62.464 63.100 -0.048 0.000 0.776 44 P CB 0.361 32.038 31.700 -0.039 0.000 0.888 45 A N 2.071 124.835 122.820 -0.093 0.000 2.540 45 A HA 0.424 4.736 4.320 -0.013 0.000 0.239 45 A C 0.493 177.949 177.584 -0.214 0.000 1.061 45 A CA 0.556 52.498 52.037 -0.159 0.000 0.758 45 A CB -0.326 18.586 19.000 -0.147 0.000 0.991 45 A HN 0.515 nan 8.150 nan 0.000 0.502 46 S N 0.714 116.212 115.700 -0.336 0.000 2.565 46 S HA 0.602 5.064 4.470 -0.013 0.000 0.269 46 S C -0.928 173.380 174.600 -0.485 0.000 1.153 46 S CA -0.460 57.553 58.200 -0.310 0.000 0.835 46 S CB 0.702 63.823 63.200 -0.132 0.000 1.122 46 S HN 0.568 nan 8.310 nan 0.000 0.462 47 Y N 2.051 122.350 120.300 -0.002 0.000 2.682 47 Y HA 0.375 4.917 4.550 -0.013 0.000 0.251 47 Y C 1.947 177.844 175.900 -0.004 0.000 1.172 47 Y CA -0.412 57.685 58.100 -0.004 0.000 1.186 47 Y CB 0.225 38.682 38.460 -0.005 0.000 1.216 47 Y HN 0.731 nan 8.280 nan 0.000 0.540 48 N N 0.965 119.712 118.700 0.078 0.000 2.137 48 N HA -0.213 4.519 4.740 -0.013 0.000 0.190 48 N C 1.925 177.464 175.510 0.048 0.000 1.017 48 N CA 1.195 54.277 53.050 0.053 0.000 0.859 48 N CB 0.041 38.539 38.487 0.020 0.000 1.002 48 N HN 0.429 nan 8.380 nan 0.000 0.428 49 L N 1.556 122.806 121.223 0.046 0.000 1.989 49 L HA -0.116 4.216 4.340 -0.013 0.000 0.211 49 L C 2.447 179.343 176.870 0.043 0.000 1.071 49 L CA 2.118 56.980 54.840 0.037 0.000 0.749 49 L CB -1.081 40.997 42.059 0.032 0.000 0.890 49 L HN 0.193 nan 8.230 nan 0.000 0.431 50 A N -1.086 121.775 122.820 0.069 0.000 1.883 50 A HA -0.192 4.120 4.320 -0.013 0.000 0.217 50 A C 2.303 179.905 177.584 0.031 0.000 1.186 50 A CA 2.260 54.325 52.037 0.048 0.000 0.624 50 A CB -1.265 17.772 19.000 0.060 0.000 0.822 50 A HN 0.342 nan 8.150 nan 0.000 0.444 51 V N -0.060 119.880 119.914 0.044 0.000 2.287 51 V HA -0.297 3.815 4.120 -0.013 0.000 0.248 51 V C 2.675 178.782 176.094 0.022 0.000 1.053 51 V CA 2.375 64.693 62.300 0.031 0.000 1.027 51 V CB -0.797 31.049 31.823 0.040 0.000 0.646 51 V HN 0.546 nan 8.190 nan 0.000 0.447 52 R N -0.437 120.077 120.500 0.023 0.000 2.096 52 R HA -0.124 4.208 4.340 -0.013 0.000 0.235 52 R C 2.518 178.826 176.300 0.013 0.000 1.127 52 R CA 1.457 57.567 56.100 0.017 0.000 0.968 52 R CB -0.322 29.988 30.300 0.016 0.000 0.861 52 R HN 0.500 nan 8.270 nan 0.000 0.440 53 R N -0.243 120.263 120.500 0.011 0.000 2.073 53 R HA -0.010 4.322 4.340 -0.013 0.000 0.229 53 R C 2.069 178.370 176.300 0.001 0.000 1.120 53 R CA 1.435 57.538 56.100 0.005 0.000 0.967 53 R CB -0.059 30.241 30.300 0.000 0.000 0.862 53 R HN 0.186 nan 8.270 nan 0.000 0.436 54 A N 0.396 123.216 122.820 -0.000 0.000 1.993 54 A HA 0.286 4.598 4.320 -0.013 0.000 0.207 54 A C 2.159 179.744 177.584 0.002 0.000 1.224 54 A CA 0.569 52.602 52.037 -0.005 0.000 0.749 54 A CB -0.112 18.878 19.000 -0.016 0.000 0.884 54 A HN 0.273 nan 8.150 nan 0.000 0.467 55 A N 0.959 123.783 122.820 0.006 0.000 1.908 55 A HA -0.017 4.295 4.320 -0.013 0.000 0.218 55 A C 0.005 177.598 177.584 0.015 0.000 1.181 55 A CA 1.911 53.953 52.037 0.010 0.000 0.627 55 A CB -1.654 17.355 19.000 0.013 0.000 0.818 55 A HN 0.410 nan 8.150 nan 0.000 0.445 56 P HA -0.111 nan 4.420 nan 0.000 0.219 56 P C 1.304 178.620 177.300 0.026 0.000 1.146 56 P CA 1.758 64.872 63.100 0.023 0.000 0.808 56 P CB -0.036 31.677 31.700 0.022 0.000 0.779 57 A N -1.389 121.442 122.820 0.019 0.000 2.178 57 A HA 0.106 4.418 4.320 -0.013 0.000 0.211 57 A C 0.870 178.465 177.584 0.019 0.000 1.157 57 A CA 0.298 52.347 52.037 0.019 0.000 0.780 57 A CB -0.434 18.574 19.000 0.013 0.000 0.828 57 A HN 0.012 nan 8.150 nan 0.000 0.476 58 V N 1.624 121.547 119.914 0.015 0.000 2.461 58 V HA 0.401 4.513 4.120 -0.013 0.000 0.275 58 V C 0.233 176.336 176.094 0.014 0.000 1.047 58 V CA -0.257 62.049 62.300 0.009 0.000 0.955 58 V CB 0.981 32.805 31.823 0.001 0.000 0.988 58 V HN 0.366 nan 8.190 nan 0.000 0.471 59 V N 2.511 122.431 119.914 0.010 0.000 3.019 59 V HA 0.712 4.824 4.120 -0.013 0.000 0.317 59 V C -0.337 175.743 176.094 -0.023 0.000 1.094 59 V CA -1.156 61.156 62.300 0.019 0.000 1.000 59 V CB 2.238 34.089 31.823 0.046 0.000 1.060 59 V HN 0.705 nan 8.190 nan 0.000 0.443 60 N N 1.375 120.059 118.700 -0.027 0.000 2.444 60 N HA 0.544 5.276 4.740 -0.013 0.000 0.271 60 N C -0.661 174.702 175.510 -0.246 0.000 1.069 60 N CA -0.209 52.736 53.050 -0.176 0.000 0.965 60 N CB 1.538 39.926 38.487 -0.165 0.000 1.092 60 N HN 0.667 nan 8.380 nan 0.000 0.476 61 V N 3.408 123.112 119.914 -0.350 0.000 2.398 61 V HA 0.343 4.456 4.120 -0.013 0.000 0.286 61 V C -0.852 175.013 176.094 -0.382 0.000 1.026 61 V CA -0.638 61.521 62.300 -0.235 0.000 0.868 61 V CB 0.182 31.933 31.823 -0.121 0.000 0.982 61 V HN 0.482 nan 8.190 nan 0.000 0.443 62 Y N 3.161 123.469 120.300 0.013 0.000 2.328 62 Y HA 0.423 4.965 4.550 -0.013 0.000 0.336 62 Y C 0.461 176.368 175.900 0.012 0.000 0.960 62 Y CA -0.703 57.405 58.100 0.012 0.000 1.134 62 Y CB 1.356 39.824 38.460 0.013 0.000 1.166 62 Y HN 0.573 nan 8.280 nan 0.000 0.464 63 N N 4.353 123.132 118.700 0.132 0.000 2.439 63 N HA 0.201 4.933 4.740 -0.013 0.000 0.249 63 N C -0.842 174.720 175.510 0.086 0.000 1.003 63 N CA -0.359 52.741 53.050 0.084 0.000 0.942 63 N CB 0.499 39.015 38.487 0.048 0.000 1.115 63 N HN 0.588 nan 8.380 nan 0.000 0.505 64 R N 1.799 122.342 120.500 0.071 0.000 2.428 64 R HA 0.593 4.926 4.340 -0.013 0.000 0.294 64 R C 0.082 176.405 176.300 0.038 0.000 1.000 64 R CA -0.793 55.339 56.100 0.053 0.000 0.960 64 R CB 1.475 31.800 30.300 0.042 0.000 1.076 64 R HN 0.646 nan 8.270 nan 0.000 0.475 65 G N 2.540 111.359 108.800 0.032 0.000 2.707 65 G HA2 0.457 4.410 3.960 -0.013 0.000 0.299 65 G HA3 0.457 4.410 3.960 -0.013 0.000 0.299 65 G C -0.524 174.388 174.900 0.020 0.000 1.442 65 G CA -0.664 44.451 45.100 0.025 0.000 1.009 65 G HN 0.322 nan 8.290 nan 0.000 0.515 66 L N 2.480 123.713 121.223 0.016 0.000 2.439 66 L HA 0.430 4.763 4.340 -0.013 0.000 0.269 66 L C 0.380 177.258 176.870 0.012 0.000 1.179 66 L CA -0.753 54.094 54.840 0.013 0.000 0.828 66 L CB 0.724 42.789 42.059 0.011 0.000 1.106 66 L HN 0.755 nan 8.230 nan 0.000 0.467 73 Q N 1.614 121.415 119.800 0.002 0.000 2.293 73 Q HA 0.539 4.871 4.340 -0.013 0.000 0.261 73 Q C -0.305 175.696 176.000 0.002 0.000 0.960 73 Q CA -0.848 54.955 55.803 0.000 0.000 0.882 73 Q CB 2.280 31.017 28.738 -0.001 0.000 1.275 73 Q HN 0.265 nan 8.270 nan 0.000 0.445 74 L N -0.428 120.795 121.223 -0.000 0.000 2.477 74 L HA 0.384 4.716 4.340 -0.013 0.000 0.272 74 L C -0.554 176.318 176.870 0.004 0.000 1.157 74 L CA 0.041 54.882 54.840 0.003 0.000 0.889 74 L CB 0.176 42.233 42.059 -0.003 0.000 1.158 74 L HN 0.524 nan 8.230 nan 0.000 0.473 75 E N 4.692 124.900 120.200 0.014 0.000 2.224 75 E HA 0.456 4.798 4.350 -0.013 0.000 0.265 75 E C -0.723 175.898 176.600 0.035 0.000 0.878 75 E CA -0.805 55.607 56.400 0.019 0.000 0.759 75 E CB 2.677 32.388 29.700 0.019 0.000 1.164 75 E HN 0.616 nan 8.360 nan 0.000 0.414 76 I N 3.342 123.940 120.570 0.046 0.000 2.769 76 I HA -0.061 4.101 4.170 -0.013 0.000 0.285 76 I C 1.604 177.761 176.117 0.067 0.000 1.173 76 I CA 0.668 62.017 61.300 0.081 0.000 1.389 76 I CB 0.118 38.188 38.000 0.116 0.000 1.404 76 I HN 0.541 nan 8.210 nan 0.000 0.544 77 R N 3.954 124.492 120.500 0.064 0.000 2.206 77 R HA 0.134 4.466 4.340 -0.013 0.000 0.198 77 R C -0.086 176.245 176.300 0.053 0.000 0.986 77 R CA 0.816 56.947 56.100 0.051 0.000 1.029 77 R CB 0.533 30.859 30.300 0.043 0.000 0.966 77 R HN 0.767 nan 8.270 nan 0.000 0.487 78 T N 0.267 114.856 114.554 0.060 0.000 2.769 78 T HA 0.460 4.802 4.350 -0.013 0.000 0.306 78 T C -1.740 172.983 174.700 0.039 0.000 1.400 78 T CA -0.752 61.376 62.100 0.047 0.000 1.007 78 T CB 1.873 70.767 68.868 0.043 0.000 1.392 78 T HN 0.119 nan 8.240 nan 0.000 0.500 79 L N -1.840 119.378 121.223 -0.007 0.000 2.582 79 L HA 1.051 5.383 4.340 -0.013 0.000 0.257 79 L C -0.314 176.480 176.870 -0.127 0.000 0.974 79 L CA -0.402 54.378 54.840 -0.100 0.000 0.851 79 L CB 1.478 43.465 42.059 -0.120 0.000 1.424 79 L HN 1.038 nan 8.230 nan 0.000 0.412 80 G N -0.192 108.491 108.800 -0.195 0.000 2.677 80 G HA2 0.747 4.699 3.960 -0.013 0.000 0.283 80 G HA3 0.747 4.699 3.960 -0.013 0.000 0.283 80 G C -1.554 173.243 174.900 -0.172 0.000 1.221 80 G CA -0.226 44.783 45.100 -0.151 0.000 0.851 80 G HN 0.770 nan 8.290 nan 0.000 0.504 81 S N -1.946 113.683 115.700 -0.119 0.000 2.671 81 S HA 0.911 5.373 4.470 -0.013 0.000 0.299 81 S C -0.194 174.365 174.600 -0.067 0.000 1.116 81 S CA -0.000 58.144 58.200 -0.094 0.000 0.912 81 S CB 1.865 65.026 63.200 -0.065 0.000 1.130 81 S HN 1.503 nan 8.310 nan 0.000 0.501 82 G N -0.116 108.659 108.800 -0.042 0.000 2.704 82 G HA2 0.592 4.544 3.960 -0.013 0.000 0.293 82 G HA3 0.592 4.544 3.960 -0.013 0.000 0.293 82 G C -1.953 172.946 174.900 -0.002 0.000 1.421 82 G CA -0.457 44.632 45.100 -0.020 0.000 0.870 82 G HN 0.610 nan 8.290 nan 0.000 0.492 83 V N 2.117 122.036 119.914 0.009 0.000 2.448 83 V HA 0.381 4.493 4.120 -0.013 0.000 0.295 83 V C -0.136 175.972 176.094 0.024 0.000 1.025 83 V CA -0.982 61.327 62.300 0.016 0.000 0.859 83 V CB 1.619 33.454 31.823 0.020 0.000 0.988 83 V HN 0.610 nan 8.190 nan 0.000 0.431 84 I N 6.153 126.737 120.570 0.022 0.000 2.436 84 I HA 0.134 4.297 4.170 -0.013 0.000 0.289 84 I C 1.033 177.169 176.117 0.032 0.000 1.083 84 I CA 0.218 61.533 61.300 0.024 0.000 1.372 84 I CB 1.031 39.039 38.000 0.014 0.000 1.408 84 I HN 0.632 nan 8.210 nan 0.000 0.516 85 M N 4.186 123.816 119.600 0.050 0.000 2.299 85 M HA 0.023 4.495 4.480 -0.013 0.000 0.264 85 M C 0.434 176.765 176.300 0.053 0.000 1.095 85 M CA 1.145 56.477 55.300 0.053 0.000 1.165 85 M CB -0.813 31.824 32.600 0.062 0.000 1.349 85 M HN 0.617 nan 8.290 nan 0.000 0.446 86 D N -1.728 118.714 120.400 0.071 0.000 2.566 86 D HA 0.205 4.838 4.640 -0.013 0.000 0.254 86 D C 0.508 176.834 176.300 0.043 0.000 1.090 86 D CA -0.571 53.467 54.000 0.063 0.000 1.034 86 D CB 0.762 41.615 40.800 0.089 0.000 1.434 86 D HN -0.169 nan 8.370 nan 0.000 0.509 87 Q N -0.302 119.516 119.800 0.029 0.000 2.226 87 Q HA -0.045 4.287 4.340 -0.013 0.000 0.204 87 Q C 1.727 177.712 176.000 -0.025 0.000 0.975 87 Q CA 0.935 56.739 55.803 0.001 0.000 0.866 87 Q CB -0.149 28.591 28.738 0.004 0.000 0.915 87 Q HN 0.517 nan 8.270 nan 0.000 0.440 88 R N -0.651 119.852 120.500 0.004 0.000 2.127 88 R HA -0.137 4.195 4.340 -0.013 0.000 0.238 88 R C 1.188 177.359 176.300 -0.215 0.000 1.134 88 R CA 1.033 57.097 56.100 -0.061 0.000 0.975 88 R CB -0.073 30.269 30.300 0.071 0.000 0.865 88 R HN 0.418 nan 8.270 nan 0.000 0.447 89 G N -1.168 107.528 108.800 -0.174 0.000 2.135 89 G HA2 -0.249 3.703 3.960 -0.013 0.000 0.183 89 G HA3 -0.249 3.703 3.960 -0.013 0.000 0.183 89 G C -0.496 174.244 174.900 -0.267 0.000 1.004 89 G CA -0.645 44.309 45.100 -0.244 0.000 0.677 89 G HN 0.268 nan 8.290 nan 0.000 0.512 90 Y N 0.223 120.491 120.300 -0.053 0.000 2.393 90 Y HA 0.607 5.150 4.550 -0.012 0.000 0.338 90 Y C 1.224 177.106 175.900 -0.030 0.000 1.029 90 Y CA -0.419 57.658 58.100 -0.038 0.000 1.239 90 Y CB 0.721 39.165 38.460 -0.027 0.000 1.170 90 Y HN 0.150 nan 8.280 nan 0.000 0.515 91 I N 5.122 125.766 120.570 0.123 0.000 2.474 91 I HA 0.382 4.544 4.170 -0.013 0.000 0.294 91 I C -0.513 175.641 176.117 0.061 0.000 1.005 91 I CA -0.821 60.517 61.300 0.064 0.000 1.113 91 I CB 1.886 39.902 38.000 0.026 0.000 1.289 91 I HN 0.425 nan 8.210 nan 0.000 0.436 92 I N 4.199 124.794 120.570 0.041 0.000 2.385 92 I HA 0.428 4.590 4.170 -0.013 0.000 0.294 92 I C 0.248 176.368 176.117 0.006 0.000 0.988 92 I CA 0.028 61.343 61.300 0.025 0.000 1.265 92 I CB 1.866 39.882 38.000 0.028 0.000 1.388 92 I HN 0.613 nan 8.210 nan 0.000 0.480 93 T N 4.247 118.795 114.554 -0.010 0.000 2.681 93 T HA 0.361 4.703 4.350 -0.013 0.000 0.296 93 T C -0.935 173.727 174.700 -0.062 0.000 1.157 93 T CA -0.728 61.347 62.100 -0.041 0.000 1.025 93 T CB 1.480 70.314 68.868 -0.056 0.000 1.441 93 T HN 0.461 nan 8.240 nan 0.000 0.504 94 N N 1.754 120.373 118.700 -0.134 0.000 2.509 94 N HA 0.309 5.042 4.740 -0.013 0.000 0.287 94 N C 0.819 176.199 175.510 -0.217 0.000 1.121 94 N CA -0.399 52.534 53.050 -0.195 0.000 0.977 94 N CB 1.640 39.890 38.487 -0.394 0.000 1.167 94 N HN 0.634 nan 8.380 nan 0.000 0.476 95 K N 1.292 121.623 120.400 -0.115 0.000 2.026 95 K HA -0.178 4.134 4.320 -0.013 0.000 0.208 95 K C 1.735 178.299 176.600 -0.060 0.000 1.048 95 K CA 1.230 57.484 56.287 -0.056 0.000 0.929 95 K CB -0.160 32.343 32.500 0.005 0.000 0.713 95 K HN 0.683 nan 8.250 nan 0.000 0.439 96 H N -0.526 118.552 119.070 0.013 0.000 2.489 96 H HA -0.076 4.472 4.556 -0.013 0.000 0.295 96 H C 1.734 177.064 175.328 0.004 0.000 1.082 96 H CA 1.263 57.317 56.048 0.009 0.000 1.295 96 H CB -0.390 29.378 29.762 0.011 0.000 1.380 96 H HN 0.052 nan 8.280 nan 0.000 0.548 97 V N 1.974 121.677 119.914 -0.352 0.000 2.453 97 V HA -0.202 3.910 4.120 -0.013 0.000 0.247 97 V C 2.410 178.466 176.094 -0.064 0.000 1.048 97 V CA 1.810 64.003 62.300 -0.180 0.000 1.049 97 V CB -0.432 31.238 31.823 -0.254 0.000 0.672 97 V HN 0.546 nan 8.190 nan 0.000 0.457 98 I N -2.469 118.065 120.570 -0.061 0.000 4.018 98 I HA 0.288 4.450 4.170 -0.013 0.000 0.337 98 I C 0.509 176.629 176.117 0.004 0.000 1.327 98 I CA -0.595 60.694 61.300 -0.019 0.000 1.100 98 I CB -1.185 36.803 38.000 -0.020 0.000 1.025 98 I HN 0.029 nan 8.210 nan 0.000 0.396 99 N N 2.981 121.689 118.700 0.013 0.000 2.359 99 N HA -0.051 4.681 4.740 -0.013 0.000 0.261 99 N C -0.280 175.246 175.510 0.026 0.000 1.267 99 N CA 0.845 53.911 53.050 0.026 0.000 0.864 99 N CB -0.045 38.469 38.487 0.045 0.000 1.063 99 N HN 0.216 nan 8.380 nan 0.000 0.474 100 D N -0.305 120.109 120.400 0.023 0.000 2.837 100 D HA -0.203 4.429 4.640 -0.013 0.000 0.230 100 D C -0.572 175.742 176.300 0.023 0.000 1.152 100 D CA 0.869 54.883 54.000 0.022 0.000 0.736 100 D CB -1.360 39.454 40.800 0.023 0.000 1.084 100 D HN 0.563 nan 8.370 nan 0.000 0.429 101 A N 0.337 123.171 122.820 0.024 0.000 2.409 101 A HA 0.292 4.604 4.320 -0.013 0.000 0.267 101 A C 1.203 178.802 177.584 0.025 0.000 1.127 101 A CA -0.201 51.852 52.037 0.027 0.000 0.795 101 A CB 0.598 19.616 19.000 0.029 0.000 1.061 101 A HN -0.044 nan 8.150 nan 0.000 0.502 102 D N 0.356 120.772 120.400 0.026 0.000 2.194 102 D HA -0.009 4.623 4.640 -0.013 0.000 0.204 102 D C 0.629 176.944 176.300 0.025 0.000 0.964 102 D CA 1.393 55.407 54.000 0.022 0.000 0.846 102 D CB 0.351 41.163 40.800 0.020 0.000 0.962 102 D HN 0.727 nan 8.370 nan 0.000 0.490 103 Q N 0.090 119.908 119.800 0.031 0.000 2.320 103 Q HA 0.380 4.712 4.340 -0.013 0.000 0.272 103 Q C -1.713 174.317 176.000 0.049 0.000 1.023 103 Q CA -0.438 55.386 55.803 0.035 0.000 0.855 103 Q CB 1.815 30.572 28.738 0.031 0.000 1.367 103 Q HN -0.050 nan 8.270 nan 0.000 0.406 104 I N 4.903 125.505 120.570 0.054 0.000 2.354 104 I HA 0.359 4.521 4.170 -0.013 0.000 0.286 104 I C -0.317 175.856 176.117 0.093 0.000 1.007 104 I CA -0.791 60.551 61.300 0.070 0.000 1.167 104 I CB 1.022 39.053 38.000 0.051 0.000 1.320 104 I HN 0.463 nan 8.210 nan 0.000 0.458 105 I N 6.941 127.592 120.570 0.135 0.000 2.428 105 I HA 0.434 4.596 4.170 -0.013 0.000 0.296 105 I C 0.076 176.331 176.117 0.231 0.000 0.985 105 I CA -0.760 60.638 61.300 0.163 0.000 1.260 105 I CB 1.820 39.897 38.000 0.128 0.000 1.389 105 I HN 0.153 nan 8.210 nan 0.000 0.484 106 V N 4.659 124.702 119.914 0.215 0.000 2.588 106 V HA 0.739 4.851 4.120 -0.013 0.000 0.304 106 V C 0.016 176.250 176.094 0.234 0.000 1.042 106 V CA -0.669 61.761 62.300 0.216 0.000 0.877 106 V CB 1.814 33.743 31.823 0.177 0.000 0.996 106 V HN 0.899 nan 8.190 nan 0.000 0.425 107 A N 5.291 128.249 122.820 0.229 0.000 2.343 107 A HA 0.912 5.224 4.320 -0.013 0.000 0.316 107 A C -1.171 176.498 177.584 0.141 0.000 1.104 107 A CA -0.465 51.682 52.037 0.184 0.000 0.768 107 A CB 1.054 20.212 19.000 0.263 0.000 1.213 107 A HN 0.654 nan 8.150 nan 0.000 0.456 108 L N 1.487 122.780 121.223 0.117 0.000 2.360 108 L HA 0.355 4.687 4.340 -0.013 0.000 0.271 108 L C 1.548 178.459 176.870 0.068 0.000 1.057 108 L CA -0.165 54.737 54.840 0.103 0.000 0.803 108 L CB 0.942 43.082 42.059 0.135 0.000 1.207 108 L HN 0.751 nan 8.230 nan 0.000 0.445 109 Q N 0.973 120.808 119.800 0.057 0.000 2.234 109 Q HA -0.202 4.130 4.340 -0.013 0.000 0.206 109 Q C 1.172 177.193 176.000 0.035 0.000 0.980 109 Q CA 1.550 57.379 55.803 0.043 0.000 0.869 109 Q CB -0.379 28.381 28.738 0.036 0.000 0.912 109 Q HN 0.853 nan 8.270 nan 0.000 0.436 110 D N -1.448 118.975 120.400 0.039 0.000 2.347 110 D HA 0.016 4.648 4.640 -0.013 0.000 0.215 110 D C 1.247 177.555 176.300 0.014 0.000 0.976 110 D CA 1.166 55.183 54.000 0.029 0.000 0.884 110 D CB -0.018 40.804 40.800 0.037 0.000 0.915 110 D HN 0.286 nan 8.370 nan 0.000 0.526 111 G N -0.478 108.327 108.800 0.009 0.000 2.316 111 G HA2 -0.237 3.715 3.960 -0.013 0.000 0.203 111 G HA3 -0.237 3.715 3.960 -0.013 0.000 0.203 111 G C 0.294 175.156 174.900 -0.062 0.000 0.999 111 G CA -0.305 44.784 45.100 -0.018 0.000 0.649 111 G HN 0.361 nan 8.290 nan 0.000 0.489 112 R N 0.329 120.784 120.500 -0.075 0.000 2.590 112 R HA 0.476 4.808 4.340 -0.013 0.000 0.274 112 R C -0.417 175.689 176.300 -0.322 0.000 1.061 112 R CA 0.280 56.240 56.100 -0.235 0.000 1.081 112 R CB 1.270 31.453 30.300 -0.196 0.000 0.984 112 R HN 0.111 nan 8.270 nan 0.000 0.448 113 V N 4.778 124.373 119.914 -0.532 0.000 2.531 113 V HA 0.467 4.579 4.120 -0.013 0.000 0.301 113 V C -0.724 175.023 176.094 -0.579 0.000 1.034 113 V CA -0.634 61.441 62.300 -0.375 0.000 0.865 113 V CB 1.362 33.070 31.823 -0.192 0.000 0.995 113 V HN 0.546 nan 8.190 nan 0.000 0.424 114 F N 1.309 121.270 119.950 0.018 0.000 2.593 114 F HA 0.543 5.063 4.527 -0.013 0.000 0.320 114 F C 0.282 176.091 175.800 0.015 0.000 1.060 114 F CA -0.778 57.227 58.000 0.009 0.000 0.940 114 F CB 1.897 40.898 39.000 0.002 0.000 1.268 114 F HN 0.418 nan 8.300 nan 0.000 0.475 115 E N 1.519 121.848 120.200 0.216 0.000 2.109 115 E HA 0.615 4.957 4.350 -0.013 0.000 0.278 115 E C -1.093 175.569 176.600 0.104 0.000 0.954 115 E CA -0.604 55.871 56.400 0.125 0.000 0.779 115 E CB 1.122 30.869 29.700 0.078 0.000 1.093 115 E HN 0.709 nan 8.360 nan 0.000 0.401 116 A N 4.175 127.046 122.820 0.085 0.000 2.302 116 A HA 0.458 4.770 4.320 -0.013 0.000 0.285 116 A C -0.962 176.638 177.584 0.026 0.000 1.105 116 A CA -0.652 51.410 52.037 0.041 0.000 0.816 116 A CB 0.792 19.816 19.000 0.040 0.000 1.067 116 A HN 0.561 nan 8.150 nan 0.000 0.489 117 L N 1.596 122.822 121.223 0.006 0.000 2.334 117 L HA 0.587 4.919 4.340 -0.013 0.000 0.276 117 L C -0.727 176.154 176.870 0.019 0.000 1.014 117 L CA -0.895 53.951 54.840 0.011 0.000 0.815 117 L CB 1.525 43.585 42.059 0.002 0.000 1.268 117 L HN 0.612 nan 8.230 nan 0.000 0.428 118 L N 5.541 126.779 121.223 0.024 0.000 2.342 118 L HA 0.243 4.575 4.340 -0.013 0.000 0.285 118 L C 0.690 177.584 176.870 0.039 0.000 1.095 118 L CA 0.479 55.336 54.840 0.029 0.000 0.843 118 L CB 0.846 42.918 42.059 0.021 0.000 1.201 118 L HN 0.648 nan 8.230 nan 0.000 0.445 119 V N 4.718 124.670 119.914 0.062 0.000 2.270 119 V HA 0.181 4.293 4.120 -0.013 0.000 0.245 119 V C 1.249 177.367 176.094 0.040 0.000 1.043 119 V CA 1.485 63.832 62.300 0.078 0.000 1.014 119 V CB -0.978 30.930 31.823 0.142 0.000 0.645 119 V HN 0.963 nan 8.190 nan 0.000 0.447 120 G N -1.165 107.652 108.800 0.027 0.000 2.489 120 G HA2 0.542 4.494 3.960 -0.013 0.000 0.291 120 G HA3 0.542 4.494 3.960 -0.013 0.000 0.291 120 G C -1.255 173.646 174.900 0.001 0.000 1.487 120 G CA 0.199 45.304 45.100 0.008 0.000 0.795 120 G HN 0.532 nan 8.290 nan 0.000 0.513 121 S N -0.598 115.099 115.700 -0.006 0.000 2.540 121 S HA 0.704 5.166 4.470 -0.013 0.000 0.275 121 S C -1.969 172.621 174.600 -0.018 0.000 1.123 121 S CA -0.804 57.390 58.200 -0.010 0.000 0.907 121 S CB 2.613 65.810 63.200 -0.005 0.000 1.081 121 S HN 0.697 nan 8.310 nan 0.000 0.476 122 D N 1.061 121.447 120.400 -0.024 0.000 2.440 122 D HA 0.512 5.144 4.640 -0.013 0.000 0.239 122 D C 0.815 177.096 176.300 -0.032 0.000 1.084 122 D CA -0.448 53.529 54.000 -0.038 0.000 0.843 122 D CB 1.681 42.450 40.800 -0.052 0.000 1.097 122 D HN 0.362 nan 8.370 nan 0.000 0.531 123 S N 2.486 118.166 115.700 -0.033 0.000 2.370 123 S HA -0.174 4.289 4.470 -0.013 0.000 0.226 123 S C 1.683 176.264 174.600 -0.031 0.000 1.033 123 S CA 0.691 58.879 58.200 -0.020 0.000 1.011 123 S CB -0.170 63.018 63.200 -0.020 0.000 0.852 123 S HN 0.605 nan 8.310 nan 0.000 0.457 124 L N 1.973 123.152 121.223 -0.074 0.000 1.994 124 L HA -0.103 4.229 4.340 -0.013 0.000 0.208 124 L C 2.451 179.273 176.870 -0.081 0.000 1.071 124 L CA 2.470 57.251 54.840 -0.098 0.000 0.745 124 L CB -1.348 40.610 42.059 -0.167 0.000 0.892 124 L HN 0.475 nan 8.230 nan 0.000 0.431 125 T N -4.446 110.059 114.554 -0.081 0.000 3.129 125 T HA 0.073 4.415 4.350 -0.013 0.000 0.251 125 T C 0.906 175.605 174.700 -0.001 0.000 1.117 125 T CA 0.490 62.541 62.100 -0.081 0.000 1.034 125 T CB -0.412 68.400 68.868 -0.093 0.000 0.968 125 T HN 0.448 nan 8.240 nan 0.000 0.526 126 D N 0.081 120.495 120.400 0.024 0.000 2.800 126 D HA -0.136 4.497 4.640 -0.013 0.000 0.232 126 D C -0.612 175.714 176.300 0.043 0.000 1.137 126 D CA 0.381 54.426 54.000 0.074 0.000 0.718 126 D CB -1.782 39.123 40.800 0.175 0.000 1.084 126 D HN 0.582 nan 8.370 nan 0.000 0.432 127 L N -0.568 120.660 121.223 0.008 0.000 2.330 127 L HA 0.876 5.208 4.340 -0.013 0.000 0.271 127 L C 0.393 177.254 176.870 -0.015 0.000 1.013 127 L CA -0.515 54.323 54.840 -0.004 0.000 0.816 127 L CB 1.859 43.914 42.059 -0.007 0.000 1.287 127 L HN 0.158 nan 8.230 nan 0.000 0.435 128 A N 1.956 124.766 122.820 -0.017 0.000 2.549 128 A HA 0.783 5.095 4.320 -0.013 0.000 0.297 128 A C -1.465 176.120 177.584 0.002 0.000 1.061 128 A CA -0.449 51.581 52.037 -0.012 0.000 0.690 128 A CB 1.983 20.971 19.000 -0.020 0.000 1.287 128 A HN 0.322 nan 8.150 nan 0.000 0.402 129 V N 2.303 122.228 119.914 0.017 0.000 2.555 129 V HA 0.573 4.685 4.120 -0.013 0.000 0.302 129 V C -0.331 175.808 176.094 0.075 0.000 1.038 129 V CA -0.353 61.978 62.300 0.051 0.000 0.887 129 V CB 1.412 33.264 31.823 0.048 0.000 0.991 129 V HN 0.770 nan 8.190 nan 0.000 0.434 130 L N 3.420 124.696 121.223 0.089 0.000 2.333 130 L HA 0.740 5.072 4.340 -0.013 0.000 0.269 130 L C -0.612 176.284 176.870 0.043 0.000 1.010 130 L CA -0.971 53.904 54.840 0.058 0.000 0.818 130 L CB 2.234 44.308 42.059 0.026 0.000 1.306 130 L HN 0.479 nan 8.230 nan 0.000 0.430 131 K N 2.678 123.057 120.400 -0.036 0.000 2.397 131 K HA 0.678 4.991 4.320 -0.013 0.000 0.253 131 K C -1.284 175.210 176.600 -0.175 0.000 0.932 131 K CA -0.346 55.825 56.287 -0.194 0.000 0.795 131 K CB 1.439 33.802 32.500 -0.228 0.000 1.159 131 K HN 0.536 nan 8.250 nan 0.000 0.424 132 I N 0.485 120.899 120.570 -0.259 0.000 2.545 132 I HA 0.584 4.746 4.170 -0.013 0.000 0.292 132 I C -0.834 175.063 176.117 -0.367 0.000 1.040 132 I CA -0.973 60.153 61.300 -0.289 0.000 1.068 132 I CB 2.157 39.915 38.000 -0.402 0.000 1.251 132 I HN 0.303 nan 8.210 nan 0.000 0.424 133 N N 5.107 123.644 118.700 -0.271 0.000 2.482 133 N HA 0.511 5.243 4.740 -0.013 0.000 0.242 133 N C -0.361 174.991 175.510 -0.264 0.000 1.100 133 N CA -0.052 52.869 53.050 -0.216 0.000 0.946 133 N CB 1.374 39.805 38.487 -0.092 0.000 1.227 133 N HN 0.833 nan 8.380 nan 0.000 0.508 134 A N 1.480 124.090 122.820 -0.349 0.000 2.306 134 A HA 0.752 5.064 4.320 -0.013 0.000 0.330 134 A C 0.157 177.701 177.584 -0.066 0.000 1.146 134 A CA -0.440 51.409 52.037 -0.313 0.000 0.827 134 A CB 0.860 19.565 19.000 -0.491 0.000 1.178 134 A HN 0.366 nan 8.150 nan 0.000 0.490 135 T N 0.206 114.795 114.554 0.059 0.000 2.829 135 T HA 0.576 4.918 4.350 -0.013 0.000 0.280 135 T C 0.987 175.722 174.700 0.057 0.000 0.999 135 T CA 0.679 62.810 62.100 0.053 0.000 0.983 135 T CB 1.442 70.353 68.868 0.072 0.000 0.968 135 T HN 2.103 nan 8.240 nan 0.000 0.446 136 G N 1.696 110.514 108.800 0.031 0.000 2.179 136 G HA2 0.151 4.103 3.960 -0.013 0.000 0.260 136 G HA3 0.151 4.103 3.960 -0.013 0.000 0.260 136 G C 0.712 175.626 174.900 0.023 0.000 0.977 136 G CA 0.219 45.337 45.100 0.030 0.000 0.641 136 G HN 1.812 nan 8.290 nan 0.000 0.533 137 G N -1.682 107.124 108.800 0.010 0.000 2.728 137 G HA2 0.229 4.181 3.960 -0.013 0.000 0.294 137 G HA3 0.229 4.181 3.960 -0.013 0.000 0.294 137 G C -0.496 174.408 174.900 0.006 0.000 1.342 137 G CA -0.123 44.976 45.100 -0.002 0.000 0.866 137 G HN 1.389 nan 8.290 nan 0.000 0.534 138 L N 0.317 121.538 121.223 -0.002 0.000 2.424 138 L HA 0.625 4.957 4.340 -0.013 0.000 0.258 138 L C -2.059 174.819 176.870 0.013 0.000 0.995 138 L CA -2.021 52.823 54.840 0.006 0.000 0.821 138 L CB 2.584 44.626 42.059 -0.028 0.000 1.383 138 L HN 0.606 nan 8.230 nan 0.000 0.410 139 P HA 0.253 nan 4.420 nan 0.000 0.275 139 P C -0.921 176.388 177.300 0.015 0.000 1.228 139 P CA -0.205 62.907 63.100 0.020 0.000 0.786 139 P CB 1.126 32.841 31.700 0.026 0.000 0.927 140 T N -0.932 113.629 114.554 0.012 0.000 2.906 140 T HA 0.476 4.819 4.350 -0.013 0.000 0.295 140 T C -0.255 174.450 174.700 0.008 0.000 1.075 140 T CA -0.929 61.179 62.100 0.012 0.000 1.005 140 T CB 1.068 69.945 68.868 0.014 0.000 1.136 140 T HN 0.193 nan 8.240 nan 0.000 0.498 141 I N 3.012 123.586 120.570 0.007 0.000 2.452 141 I HA 0.359 4.522 4.170 -0.013 0.000 0.287 141 I C -2.313 173.796 176.117 -0.014 0.000 1.079 141 I CA -2.148 59.149 61.300 -0.004 0.000 1.387 141 I CB 0.416 38.415 38.000 -0.002 0.000 1.404 141 I HN 0.483 nan 8.210 nan 0.000 0.522 142 P HA 0.171 nan 4.420 nan 0.000 0.264 142 P C -0.947 176.312 177.300 -0.069 0.000 1.193 142 P CA 0.499 63.575 63.100 -0.039 0.000 0.763 142 P CB 0.183 31.856 31.700 -0.044 0.000 0.810 143 I N 2.991 123.530 120.570 -0.052 0.000 2.545 143 I HA 0.358 4.520 4.170 -0.013 0.000 0.292 143 I C -0.057 176.031 176.117 -0.048 0.000 1.040 143 I CA -0.718 60.541 61.300 -0.068 0.000 1.068 143 I CB 2.345 40.358 38.000 0.021 0.000 1.251 143 I HN 0.234 nan 8.210 nan 0.000 0.424 144 N N 4.283 122.926 118.700 -0.094 0.000 2.576 144 N HA 0.404 5.136 4.740 -0.013 0.000 0.269 144 N C 0.152 175.735 175.510 0.122 0.000 1.058 144 N CA -0.346 52.695 53.050 -0.015 0.000 0.860 144 N CB 2.029 40.480 38.487 -0.060 0.000 1.249 144 N HN 0.740 nan 8.380 nan 0.000 0.525 145 A N 3.583 126.508 122.820 0.175 0.000 2.119 145 A HA -0.027 4.285 4.320 -0.013 0.000 0.217 145 A C 1.783 179.466 177.584 0.165 0.000 1.153 145 A CA 0.759 52.937 52.037 0.234 0.000 0.692 145 A CB -0.022 19.053 19.000 0.124 0.000 0.799 145 A HN 0.573 nan 8.150 nan 0.000 0.458 146 R N -0.394 120.172 120.500 0.110 0.000 2.153 146 R HA 0.045 4.377 4.340 -0.013 0.000 0.218 146 R C 0.713 177.062 176.300 0.082 0.000 1.072 146 R CA 0.309 56.454 56.100 0.075 0.000 0.990 146 R CB -0.709 29.619 30.300 0.047 0.000 0.889 146 R HN 0.359 nan 8.270 nan 0.000 0.452 147 R N 1.424 121.984 120.500 0.100 0.000 2.370 147 R HA 0.085 4.417 4.340 -0.013 0.000 0.309 147 R C -0.898 175.460 176.300 0.097 0.000 1.059 147 R CA 0.097 56.230 56.100 0.054 0.000 0.981 147 R CB 0.368 30.646 30.300 -0.035 0.000 0.972 147 R HN -0.218 nan 8.270 nan 0.000 0.437 148 V N 9.309 129.199 119.914 -0.041 0.000 2.318 148 V HA 0.301 4.413 4.120 -0.013 0.000 0.271 148 V C -1.959 173.909 176.094 -0.377 0.000 1.030 148 V CA -2.041 60.183 62.300 -0.127 0.000 0.844 148 V CB 1.265 33.015 31.823 -0.121 0.000 1.015 148 V HN 0.806 nan 8.190 nan 0.000 0.460 149 P HA 0.118 nan 4.420 nan 0.000 0.262 149 P C -0.620 176.549 177.300 -0.220 0.000 1.182 149 P CA 0.420 63.438 63.100 -0.137 0.000 0.761 149 P CB 0.140 31.864 31.700 0.040 0.000 0.795 150 H N 1.153 120.250 119.070 0.045 0.000 2.529 150 H HA 0.415 4.963 4.556 -0.013 0.000 0.348 150 H C 0.363 175.707 175.328 0.025 0.000 1.152 150 H CA -1.117 54.951 56.048 0.033 0.000 1.202 150 H CB 0.990 30.767 29.762 0.025 0.000 1.562 150 H HN 0.299 nan 8.280 nan 0.000 0.515 151 I N 2.083 122.749 120.570 0.160 0.000 2.668 151 I HA 0.030 4.192 4.170 -0.013 0.000 0.285 151 I C 1.227 177.387 176.117 0.072 0.000 1.168 151 I CA 1.181 62.533 61.300 0.087 0.000 1.424 151 I CB 0.372 38.410 38.000 0.063 0.000 1.377 151 I HN 1.101 nan 8.210 nan 0.000 0.560 152 G N 3.962 112.790 108.800 0.046 0.000 2.213 152 G HA2 -0.207 3.746 3.960 -0.013 0.000 0.226 152 G HA3 -0.207 3.746 3.960 -0.013 0.000 0.226 152 G C -0.064 174.858 174.900 0.036 0.000 0.992 152 G CA -0.545 44.575 45.100 0.034 0.000 0.632 152 G HN 0.583 nan 8.290 nan 0.000 0.511 153 D N 1.119 121.549 120.400 0.050 0.000 2.425 153 D HA 0.412 5.044 4.640 -0.013 0.000 0.247 153 D C 1.006 177.299 176.300 -0.011 0.000 1.147 153 D CA -0.034 53.987 54.000 0.035 0.000 0.879 153 D CB 1.580 42.404 40.800 0.041 0.000 1.179 153 D HN 0.200 nan 8.370 nan 0.000 0.456 154 V N 2.914 122.810 119.914 -0.030 0.000 2.673 154 V HA 0.188 4.301 4.120 -0.013 0.000 0.303 154 V C 0.584 176.585 176.094 -0.155 0.000 1.046 154 V CA 0.010 62.244 62.300 -0.110 0.000 1.126 154 V CB 0.876 32.606 31.823 -0.155 0.000 0.934 154 V HN 0.390 nan 8.190 nan 0.000 0.487 155 V N 3.752 123.558 119.914 -0.181 0.000 3.007 155 V HA 0.699 4.811 4.120 -0.013 0.000 0.311 155 V C -0.904 175.078 176.094 -0.186 0.000 1.120 155 V CA -1.000 61.203 62.300 -0.160 0.000 0.980 155 V CB 2.115 33.883 31.823 -0.092 0.000 1.033 155 V HN 0.594 nan 8.190 nan 0.000 0.429 156 L N 2.959 124.089 121.223 -0.155 0.000 2.341 156 L HA 0.895 5.227 4.340 -0.013 0.000 0.278 156 L C 0.384 177.210 176.870 -0.074 0.000 1.005 156 L CA -0.809 53.958 54.840 -0.123 0.000 0.818 156 L CB 1.823 43.815 42.059 -0.112 0.000 1.259 156 L HN 0.964 nan 8.230 nan 0.000 0.418 157 A N 4.997 127.782 122.820 -0.058 0.000 2.309 157 A HA 0.804 5.116 4.320 -0.013 0.000 0.298 157 A C -0.464 177.103 177.584 -0.029 0.000 1.165 157 A CA -0.345 51.668 52.037 -0.040 0.000 0.821 157 A CB 0.389 19.365 19.000 -0.040 0.000 1.102 157 A HN 0.680 nan 8.150 nan 0.000 0.500 158 I N 2.113 122.670 120.570 -0.023 0.000 2.436 158 I HA 0.688 4.851 4.170 -0.013 0.000 0.289 158 I C 0.581 176.688 176.117 -0.017 0.000 1.010 158 I CA -0.198 61.093 61.300 -0.015 0.000 1.098 158 I CB 2.142 40.135 38.000 -0.012 0.000 1.266 158 I HN 0.855 nan 8.210 nan 0.000 0.434 159 G N 3.909 112.699 108.800 -0.017 0.000 2.427 159 G HA2 0.158 4.111 3.960 -0.013 0.000 0.306 159 G HA3 0.158 4.111 3.960 -0.013 0.000 0.306 159 G C -1.744 173.140 174.900 -0.027 0.000 1.280 159 G CA -0.496 44.586 45.100 -0.029 0.000 0.837 159 G HN 0.445 nan 8.290 nan 0.000 0.482 160 N N 1.267 119.938 118.700 -0.047 0.000 2.886 160 N HA 0.470 5.202 4.740 -0.013 0.000 0.285 160 N C -2.739 172.742 175.510 -0.049 0.000 1.706 160 N CA -1.654 51.373 53.050 -0.038 0.000 0.904 160 N CB 1.190 39.639 38.487 -0.064 0.000 1.224 160 N HN 0.094 nan 8.380 nan 0.000 0.488 161 P HA 0.030 nan 4.420 nan 0.000 0.263 161 P C -0.442 176.871 177.300 0.021 0.000 1.195 161 P CA 0.397 63.441 63.100 -0.093 0.000 0.762 161 P CB -0.098 31.615 31.700 0.022 0.000 0.799 162 Y N 1.265 121.568 120.300 0.005 0.000 3.978 162 Y HA -0.337 4.205 4.550 -0.013 0.000 0.219 162 Y C 1.241 177.154 175.900 0.021 0.000 1.153 162 Y CA 0.820 58.927 58.100 0.012 0.000 1.718 162 Y CB -2.746 35.720 38.460 0.011 0.000 1.541 162 Y HN 0.475 nan 8.280 nan 0.000 0.640 163 N N -0.627 118.131 118.700 0.098 0.000 2.693 163 N HA -0.250 4.483 4.740 -0.013 0.000 0.249 163 N C 0.565 176.140 175.510 0.108 0.000 1.119 163 N CA 1.320 54.428 53.050 0.096 0.000 0.717 163 N CB -1.057 37.504 38.487 0.123 0.000 1.071 163 N HN 0.721 nan 8.380 nan 0.000 0.555 164 L N -1.482 119.809 121.223 0.113 0.000 2.141 164 L HA 0.161 4.493 4.340 -0.013 0.000 0.209 164 L C 1.584 178.496 176.870 0.070 0.000 1.094 164 L CA 1.040 55.936 54.840 0.094 0.000 0.763 164 L CB -0.481 41.639 42.059 0.102 0.000 0.908 164 L HN 0.557 nan 8.230 nan 0.000 0.437 165 G N -0.897 107.941 108.800 0.064 0.000 2.355 165 G HA2 -0.131 3.821 3.960 -0.013 0.000 0.619 165 G HA3 -0.131 3.821 3.960 -0.013 0.000 0.619 165 G C -1.048 173.875 174.900 0.038 0.000 1.337 165 G CA -0.779 44.352 45.100 0.053 0.000 0.993 165 G HN 0.010 nan 8.290 nan 0.000 0.599 166 Q N -0.048 119.771 119.800 0.032 0.000 2.247 166 Q HA 0.438 4.770 4.340 -0.013 0.000 0.288 166 Q C -0.247 175.767 176.000 0.023 0.000 1.079 166 Q CA 0.838 56.654 55.803 0.021 0.000 0.932 166 Q CB 0.165 28.916 28.738 0.021 0.000 1.133 166 Q HN 0.542 nan 8.270 nan 0.000 0.377 167 T N 5.407 119.971 114.554 0.017 0.000 2.841 167 T HA 0.531 4.873 4.350 -0.013 0.000 0.283 167 T C -0.660 174.047 174.700 0.012 0.000 1.000 167 T CA -0.646 61.466 62.100 0.021 0.000 0.977 167 T CB 0.807 69.692 68.868 0.029 0.000 0.979 167 T HN 0.445 nan 8.240 nan 0.000 0.446 168 I N 3.843 124.422 120.570 0.015 0.000 2.378 168 I HA 0.470 4.632 4.170 -0.013 0.000 0.291 168 I C 0.566 176.687 176.117 0.006 0.000 0.992 168 I CA -0.745 60.560 61.300 0.007 0.000 1.154 168 I CB 1.221 39.231 38.000 0.016 0.000 1.315 168 I HN 0.730 nan 8.210 nan 0.000 0.448 169 T N 2.752 117.300 114.554 -0.010 0.000 2.907 169 T HA 0.569 4.911 4.350 -0.013 0.000 0.292 169 T C -0.598 174.075 174.700 -0.044 0.000 1.043 169 T CA -0.811 61.280 62.100 -0.014 0.000 1.003 169 T CB 3.058 71.919 68.868 -0.013 0.000 1.084 169 T HN 0.577 nan 8.240 nan 0.000 0.483 170 Q N 0.560 120.332 119.800 -0.047 0.000 2.365 170 Q HA 0.683 5.015 4.340 -0.013 0.000 0.269 170 Q C -0.667 175.284 176.000 -0.081 0.000 1.061 170 Q CA -0.593 55.153 55.803 -0.096 0.000 0.816 170 Q CB 1.860 30.539 28.738 -0.098 0.000 1.325 170 Q HN 1.180 nan 8.270 nan 0.000 0.446 171 G N 2.236 110.971 108.800 -0.108 0.000 2.588 171 G HA2 0.552 4.504 3.960 -0.013 0.000 0.281 171 G HA3 0.552 4.504 3.960 -0.013 0.000 0.281 171 G C -1.176 173.672 174.900 -0.087 0.000 1.223 171 G CA -0.226 44.827 45.100 -0.079 0.000 0.871 171 G HN 0.741 nan 8.290 nan 0.000 0.492 172 I N -2.295 118.237 120.570 -0.062 0.000 3.239 172 I HA 0.701 4.863 4.170 -0.013 0.000 0.314 172 I C -0.696 175.398 176.117 -0.038 0.000 1.126 172 I CA -1.548 59.724 61.300 -0.048 0.000 0.973 172 I CB 2.187 40.171 38.000 -0.025 0.000 1.252 172 I HN 0.387 nan 8.210 nan 0.000 0.463 173 I N 2.144 122.704 120.570 -0.016 0.000 2.396 173 I HA 0.133 4.296 4.170 -0.013 0.000 0.289 173 I C 0.719 176.837 176.117 0.002 0.000 1.056 173 I CA 0.227 61.527 61.300 -0.000 0.000 1.365 173 I CB 1.461 39.476 38.000 0.025 0.000 1.407 173 I HN 0.688 nan 8.210 nan 0.000 0.509 174 S N 4.576 120.270 115.700 -0.010 0.000 2.441 174 S HA 0.353 4.815 4.470 -0.013 0.000 0.224 174 S C 0.493 175.099 174.600 0.009 0.000 1.043 174 S CA 0.284 58.474 58.200 -0.016 0.000 0.948 174 S CB 0.455 63.623 63.200 -0.054 0.000 0.810 174 S HN 0.821 nan 8.310 nan 0.000 0.504 175 A N 0.640 123.480 122.820 0.033 0.000 2.540 175 A HA 0.639 4.952 4.320 -0.013 0.000 0.291 175 A C -0.912 176.724 177.584 0.085 0.000 1.083 175 A CA -0.577 51.494 52.037 0.057 0.000 0.650 175 A CB 0.679 19.716 19.000 0.061 0.000 1.292 175 A HN 0.225 nan 8.150 nan 0.000 0.435 176 T N -2.630 111.975 114.554 0.085 0.000 2.900 176 T HA 0.664 5.006 4.350 -0.013 0.000 0.295 176 T C 0.723 175.471 174.700 0.081 0.000 1.044 176 T CA 0.222 62.377 62.100 0.091 0.000 0.995 176 T CB 1.290 70.200 68.868 0.070 0.000 1.072 176 T HN 2.679 nan 8.240 nan 0.000 0.473 177 G N 1.545 110.392 108.800 0.080 0.000 2.136 177 G HA2 -0.208 3.744 3.960 -0.013 0.000 0.242 177 G HA3 -0.208 3.744 3.960 -0.013 0.000 0.242 177 G C 0.177 175.108 174.900 0.053 0.000 0.989 177 G CA -0.413 44.713 45.100 0.043 0.000 0.682 177 G HN 0.830 nan 8.290 nan 0.000 0.522 178 R N 0.355 120.925 120.500 0.117 0.000 2.537 178 R HA 0.310 4.642 4.340 -0.013 0.000 0.280 178 R C 2.172 178.503 176.300 0.051 0.000 1.058 178 R CA -0.027 56.144 56.100 0.118 0.000 1.057 178 R CB 0.208 30.657 30.300 0.249 0.000 0.973 178 R HN 0.636 nan 8.270 nan 0.000 0.438 179 I N -0.644 119.924 120.570 -0.003 0.000 2.493 179 I HA 0.040 4.202 4.170 -0.013 0.000 0.254 179 I C 1.051 177.136 176.117 -0.054 0.000 1.160 179 I CA 1.080 62.356 61.300 -0.040 0.000 1.445 179 I CB -0.209 37.773 38.000 -0.031 0.000 1.086 179 I HN 0.707 nan 8.210 nan 0.000 0.433 180 G N 1.447 110.130 108.800 -0.195 0.000 2.482 180 G HA2 -0.227 3.725 3.960 -0.013 0.000 0.214 180 G HA3 -0.227 3.725 3.960 -0.013 0.000 0.214 180 G C 0.147 174.873 174.900 -0.291 0.000 1.271 180 G CA -0.076 44.660 45.100 -0.607 0.000 0.944 180 G HN 0.238 nan 8.290 nan 0.000 0.568 181 L N 0.482 121.591 121.223 -0.191 0.000 2.093 181 L HA 0.088 4.420 4.340 -0.013 0.000 0.208 181 L C 1.289 178.187 176.870 0.046 0.000 1.085 181 L CA 1.260 56.138 54.840 0.063 0.000 0.755 181 L CB -0.367 41.751 42.059 0.098 0.000 0.904 181 L HN 0.522 nan 8.230 nan 0.000 0.435 182 N N 0.128 118.835 118.700 0.011 0.000 2.408 182 N HA 0.167 4.899 4.740 -0.013 0.000 0.280 182 N C -1.784 173.728 175.510 0.003 0.000 1.002 182 N CA -2.079 50.980 53.050 0.016 0.000 0.907 182 N CB 1.961 40.458 38.487 0.016 0.000 1.161 182 N HN -0.197 nan 8.380 nan 0.000 0.488 183 P HA -0.072 nan 4.420 nan 0.000 0.217 183 P C 0.167 177.463 177.300 -0.006 0.000 1.150 183 P CA 0.908 64.009 63.100 0.002 0.000 0.832 183 P CB -0.026 31.680 31.700 0.010 0.000 0.787 184 T N -0.448 114.106 114.554 -0.000 0.000 2.926 184 T HA 0.368 4.710 4.350 -0.013 0.000 0.307 184 T C 1.427 176.116 174.700 -0.018 0.000 1.059 184 T CA 1.138 63.237 62.100 -0.001 0.000 1.122 184 T CB 0.291 69.165 68.868 0.010 0.000 0.972 184 T HN 0.391 nan 8.240 nan 0.000 0.545 185 G N 0.493 109.278 108.800 -0.025 0.000 2.213 185 G HA2 -0.081 3.871 3.960 -0.013 0.000 0.236 185 G HA3 -0.081 3.871 3.960 -0.013 0.000 0.236 185 G C 0.579 175.425 174.900 -0.090 0.000 0.991 185 G CA 0.406 45.472 45.100 -0.056 0.000 0.629 185 G HN 1.515 nan 8.290 nan 0.000 0.517 186 R N -0.535 119.918 120.500 -0.079 0.000 3.092 186 R HA -0.239 4.093 4.340 -0.013 0.000 0.245 186 R C 1.553 177.751 176.300 -0.170 0.000 0.881 186 R CA 2.546 58.588 56.100 -0.097 0.000 0.614 186 R CB -2.747 27.510 30.300 -0.071 0.000 1.128 186 R HN 0.827 nan 8.270 nan 0.000 0.483 187 Q N 0.387 120.041 119.800 -0.244 0.000 2.167 187 Q HA -0.107 4.226 4.340 -0.013 0.000 0.202 187 Q C 0.930 176.618 176.000 -0.519 0.000 0.970 187 Q CA 1.309 56.813 55.803 -0.497 0.000 0.855 187 Q CB 0.135 28.387 28.738 -0.809 0.000 0.911 187 Q HN 1.052 nan 8.270 nan 0.000 0.438 188 N N -0.758 117.766 118.700 -0.292 0.000 2.740 188 N HA -0.192 4.541 4.740 -0.013 0.000 0.248 188 N C -1.387 174.053 175.510 -0.117 0.000 1.062 188 N CA 0.115 53.066 53.050 -0.164 0.000 0.704 188 N CB -1.331 37.071 38.487 -0.142 0.000 0.968 188 N HN -0.010 nan 8.380 nan 0.000 0.547 189 F N 0.426 120.378 119.950 0.002 0.000 2.459 189 F HA 0.294 4.814 4.527 -0.012 0.000 0.346 189 F C 1.449 177.326 175.800 0.128 0.000 1.128 189 F CA -0.302 57.744 58.000 0.077 0.000 1.268 189 F CB 0.478 39.540 39.000 0.103 0.000 1.161 189 F HN 0.012 nan 8.300 nan 0.000 0.583 190 L N 2.602 124.051 121.223 0.377 0.000 2.371 190 L HA 0.248 4.580 4.340 -0.013 0.000 0.272 190 L C 0.003 177.027 176.870 0.257 0.000 1.124 190 L CA -0.302 54.686 54.840 0.248 0.000 0.816 190 L CB 0.988 43.150 42.059 0.172 0.000 1.129 190 L HN 0.573 nan 8.230 nan 0.000 0.448 191 Q N 1.800 121.693 119.800 0.156 0.000 2.282 191 Q HA 0.437 4.769 4.340 -0.013 0.000 0.260 191 Q C -0.966 174.986 176.000 -0.081 0.000 0.964 191 Q CA -0.338 55.460 55.803 -0.008 0.000 0.880 191 Q CB 2.065 30.813 28.738 0.018 0.000 1.286 191 Q HN 0.612 nan 8.270 nan 0.000 0.445 192 T N 1.014 115.462 114.554 -0.177 0.000 2.900 192 T HA 0.207 4.549 4.350 -0.013 0.000 0.303 192 T C -0.672 173.933 174.700 -0.158 0.000 1.142 192 T CA -0.620 61.403 62.100 -0.127 0.000 1.007 192 T CB 1.036 69.850 68.868 -0.089 0.000 1.156 192 T HN 0.764 nan 8.240 nan 0.000 0.490 193 D N 1.779 122.113 120.400 -0.111 0.000 2.342 193 D HA 0.289 4.921 4.640 -0.013 0.000 0.221 193 D C 0.681 176.935 176.300 -0.076 0.000 1.101 193 D CA -0.317 53.625 54.000 -0.097 0.000 0.837 193 D CB -0.168 40.588 40.800 -0.073 0.000 0.938 193 D HN 0.590 nan 8.370 nan 0.000 0.508 194 A N 0.395 123.167 122.820 -0.079 0.000 2.450 194 A HA 0.406 4.718 4.320 -0.013 0.000 0.255 194 A C 0.533 178.082 177.584 -0.059 0.000 1.096 194 A CA -0.445 51.553 52.037 -0.065 0.000 0.778 194 A CB 0.231 19.189 19.000 -0.071 0.000 1.031 194 A HN 0.166 nan 8.150 nan 0.000 0.494 195 S N 2.397 118.074 115.700 -0.038 0.000 2.515 195 S HA 0.268 4.730 4.470 -0.013 0.000 0.285 195 S C 0.026 174.610 174.600 -0.028 0.000 1.265 195 S CA 0.087 58.272 58.200 -0.025 0.000 1.079 195 S CB -0.207 62.992 63.200 -0.002 0.000 0.877 195 S HN 0.457 nan 8.310 nan 0.000 0.493 196 I N 4.205 124.752 120.570 -0.038 0.000 2.433 196 I HA 0.477 4.639 4.170 -0.013 0.000 0.292 196 I C 0.127 176.215 176.117 -0.048 0.000 1.001 196 I CA -0.560 60.712 61.300 -0.047 0.000 1.119 196 I CB 1.620 39.582 38.000 -0.063 0.000 1.289 196 I HN 0.545 nan 8.210 nan 0.000 0.438 197 N N 5.796 124.445 118.700 -0.085 0.000 2.571 197 N HA 0.466 5.198 4.740 -0.013 0.000 0.273 197 N C -2.779 172.566 175.510 -0.275 0.000 1.340 197 N CA -1.466 51.484 53.050 -0.165 0.000 0.789 197 N CB 2.083 40.468 38.487 -0.169 0.000 1.514 197 N HN 0.132 nan 8.380 nan 0.000 0.499 198 P HA 0.039 nan 4.420 nan 0.000 0.260 198 P C 0.721 177.794 177.300 -0.378 0.000 1.172 198 P CA 1.175 64.071 63.100 -0.340 0.000 0.760 198 P CB 0.021 31.497 31.700 -0.373 0.000 0.773 199 G N 2.122 110.806 108.800 -0.194 0.000 2.253 199 G HA2 -0.194 3.758 3.960 -0.013 0.000 0.209 199 G HA3 -0.194 3.758 3.960 -0.013 0.000 0.209 199 G C 0.379 175.210 174.900 -0.114 0.000 0.997 199 G CA -0.360 44.646 45.100 -0.156 0.000 0.640 199 G HN 0.536 nan 8.290 nan 0.000 0.496 203 G N -0.065 108.726 108.800 -0.015 0.000 2.531 203 G HA2 0.742 4.694 3.960 -0.013 0.000 0.313 203 G HA3 0.742 4.694 3.960 -0.013 0.000 0.313 203 G C 0.028 174.928 174.900 0.001 0.000 1.238 203 G CA 0.192 45.284 45.100 -0.013 0.000 0.994 203 G HN 0.947 nan 8.290 nan 0.000 0.493 204 A N -0.773 122.045 122.820 -0.002 0.000 2.306 204 A HA 0.650 4.962 4.320 -0.013 0.000 0.314 204 A C -0.850 176.729 177.584 -0.008 0.000 1.164 204 A CA -0.424 51.614 52.037 0.001 0.000 0.822 204 A CB 1.288 20.285 19.000 -0.005 0.000 1.130 204 A HN 0.841 nan 8.150 nan 0.000 0.496 205 L N 3.699 124.920 121.223 -0.004 0.000 2.325 205 L HA 0.693 5.025 4.340 -0.013 0.000 0.281 205 L C -0.321 176.525 176.870 -0.039 0.000 1.004 205 L CA -0.324 54.505 54.840 -0.019 0.000 0.823 205 L CB 1.651 43.710 42.059 0.000 0.000 1.236 205 L HN 0.825 nan 8.230 nan 0.000 0.415 206 V N 2.327 122.204 119.914 -0.061 0.000 3.102 206 V HA 0.764 4.876 4.120 -0.013 0.000 0.312 206 V C -0.468 175.569 176.094 -0.094 0.000 1.135 206 V CA -0.725 61.525 62.300 -0.084 0.000 1.022 206 V CB 1.852 33.632 31.823 -0.073 0.000 1.056 206 V HN 0.916 nan 8.190 nan 0.000 0.436 207 N N 0.926 119.566 118.700 -0.100 0.000 2.495 207 N HA 0.266 4.998 4.740 -0.013 0.000 0.294 207 N C 1.114 176.584 175.510 -0.067 0.000 1.276 207 N CA 0.032 53.029 53.050 -0.089 0.000 0.973 207 N CB 0.433 38.875 38.487 -0.076 0.000 1.143 207 N HN 1.044 nan 8.380 nan 0.000 0.589 208 S N -1.472 114.208 115.700 -0.034 0.000 2.595 208 S HA 0.016 4.478 4.470 -0.013 0.000 0.235 208 S C 1.195 175.831 174.600 0.059 0.000 0.974 208 S CA 0.238 58.471 58.200 0.055 0.000 0.942 208 S CB -0.805 62.490 63.200 0.160 0.000 0.766 208 S HN 0.525 nan 8.310 nan 0.000 0.536 209 L N 0.130 121.359 121.223 0.009 0.000 2.693 209 L HA 0.435 4.767 4.340 -0.013 0.000 0.235 209 L C 1.750 178.610 176.870 -0.017 0.000 1.127 209 L CA 0.227 55.068 54.840 0.001 0.000 0.914 209 L CB -0.253 41.799 42.059 -0.013 0.000 1.193 209 L HN 0.501 nan 8.230 nan 0.000 0.502 210 G N 0.550 109.333 108.800 -0.027 0.000 2.157 210 G HA2 -0.251 3.702 3.960 -0.013 0.000 0.248 210 G HA3 -0.251 3.702 3.960 -0.013 0.000 0.248 210 G C 0.047 174.905 174.900 -0.070 0.000 0.979 210 G CA -0.188 44.890 45.100 -0.037 0.000 0.650 210 G HN 0.465 nan 8.290 nan 0.000 0.529 211 E N -0.041 120.097 120.200 -0.103 0.000 2.289 211 E HA 0.448 4.790 4.350 -0.013 0.000 0.278 211 E C 0.361 176.819 176.600 -0.236 0.000 1.032 211 E CA -0.848 55.447 56.400 -0.175 0.000 0.854 211 E CB 1.477 31.052 29.700 -0.208 0.000 1.046 211 E HN 0.235 nan 8.360 nan 0.000 0.409 212 L N 4.214 125.275 121.223 -0.270 0.000 2.562 212 L HA -0.069 4.263 4.340 -0.013 0.000 0.271 212 L C 0.522 177.137 176.870 -0.424 0.000 1.167 212 L CA 0.643 55.336 54.840 -0.245 0.000 0.917 212 L CB 0.293 42.272 42.059 -0.134 0.000 1.187 212 L HN 0.723 nan 8.230 nan 0.000 0.482 213 M N 3.504 122.991 119.600 -0.187 0.000 2.534 213 M HA 0.403 4.876 4.480 -0.013 0.000 0.263 213 M C 0.832 177.245 176.300 0.187 0.000 1.152 213 M CA 0.700 55.969 55.300 -0.051 0.000 1.145 213 M CB -0.509 32.076 32.600 -0.025 0.000 1.333 213 M HN 0.713 nan 8.290 nan 0.000 0.477 214 G N -0.095 108.780 108.800 0.126 0.000 2.342 214 G HA2 0.446 4.398 3.960 -0.013 0.000 0.297 214 G HA3 0.446 4.398 3.960 -0.013 0.000 0.297 214 G C -1.719 173.245 174.900 0.107 0.000 1.313 214 G CA -0.707 44.489 45.100 0.159 0.000 0.830 214 G HN -0.021 nan 8.290 nan 0.000 0.506 215 I N 2.132 122.773 120.570 0.118 0.000 2.382 215 I HA 0.285 4.447 4.170 -0.013 0.000 0.285 215 I C -0.481 175.697 176.117 0.101 0.000 1.007 215 I CA -1.222 60.133 61.300 0.092 0.000 1.142 215 I CB 0.955 39.008 38.000 0.089 0.000 1.289 215 I HN 0.320 nan 8.210 nan 0.000 0.453 216 N N 4.645 123.381 118.700 0.061 0.000 2.412 216 N HA 0.102 4.834 4.740 -0.013 0.000 0.258 216 N C 0.772 176.323 175.510 0.068 0.000 1.236 216 N CA 0.427 53.505 53.050 0.046 0.000 0.882 216 N CB 1.308 39.800 38.487 0.008 0.000 1.066 216 N HN 0.560 nan 8.380 nan 0.000 0.465 217 T N 0.670 115.268 114.554 0.074 0.000 3.254 217 T HA 0.184 4.526 4.350 -0.013 0.000 0.267 217 T C -0.215 174.539 174.700 0.090 0.000 0.946 217 T CA 0.107 62.287 62.100 0.133 0.000 0.991 217 T CB 0.425 69.439 68.868 0.242 0.000 1.205 217 T HN 0.244 nan 8.240 nan 0.000 0.494 218 L N 0.786 121.994 121.223 -0.024 0.000 2.445 218 L HA 0.768 5.100 4.340 -0.013 0.000 0.262 218 L C -1.240 175.647 176.870 0.027 0.000 0.974 218 L CA -0.396 54.435 54.840 -0.016 0.000 0.822 218 L CB 2.452 44.448 42.059 -0.105 0.000 1.339 218 L HN -0.018 nan 8.230 nan 0.000 0.409 219 S N 2.135 117.856 115.700 0.035 0.000 2.503 219 S HA 0.567 5.029 4.470 -0.013 0.000 0.301 219 S C -1.073 173.606 174.600 0.133 0.000 1.087 219 S CA -0.429 57.791 58.200 0.034 0.000 1.042 219 S CB 0.701 63.893 63.200 -0.013 0.000 1.043 219 S HN 0.403 nan 8.310 nan 0.000 0.489 220 F N 3.173 123.126 119.950 0.004 0.000 2.472 220 F HA 0.341 4.860 4.527 -0.013 0.000 0.364 220 F C 0.591 176.400 175.800 0.015 0.000 1.090 220 F CA 0.037 58.073 58.000 0.060 0.000 1.188 220 F CB 0.673 39.707 39.000 0.056 0.000 1.105 220 F HN 0.567 nan 8.300 nan 0.000 0.536 221 D N 3.793 123.937 120.400 -0.426 0.000 2.527 221 D HA 0.056 4.688 4.640 -0.013 0.000 0.224 221 D C -0.080 175.984 176.300 -0.394 0.000 1.217 221 D CA 0.085 53.904 54.000 -0.301 0.000 0.819 221 D CB 0.276 40.983 40.800 -0.155 0.000 1.061 221 D HN 0.432 nan 8.370 nan 0.000 0.515 222 K N 1.136 121.094 120.400 -0.736 0.000 2.130 222 K HA 0.365 4.677 4.320 -0.013 0.000 0.268 222 K C 0.730 177.145 176.600 -0.308 0.000 0.983 222 K CA -0.419 55.588 56.287 -0.468 0.000 0.893 222 K CB 1.281 33.534 32.500 -0.411 0.000 1.066 222 K HN -0.029 nan 8.250 nan 0.000 0.450 227 E N 1.780 121.986 120.200 0.011 0.000 2.299 227 E HA 0.370 4.712 4.350 -0.013 0.000 0.272 227 E C -0.553 176.059 176.600 0.019 0.000 1.043 227 E CA 0.311 56.726 56.400 0.026 0.000 0.895 227 E CB 1.004 30.735 29.700 0.052 0.000 1.011 227 E HN 0.239 nan 8.360 nan 0.000 0.432 228 T N 5.945 120.515 114.554 0.026 0.000 2.811 228 T HA 0.294 4.636 4.350 -0.013 0.000 0.309 228 T C -2.121 172.615 174.700 0.060 0.000 1.005 228 T CA -1.396 60.719 62.100 0.026 0.000 0.955 228 T CB 0.572 69.452 68.868 0.019 0.000 0.970 228 T HN 0.136 nan 8.240 nan 0.000 0.496 229 P HA 0.240 nan 4.420 nan 0.000 0.268 229 P C -0.303 177.064 177.300 0.111 0.000 1.205 229 P CA -0.299 62.916 63.100 0.191 0.000 0.771 229 P CB 0.704 32.689 31.700 0.475 0.000 0.858 230 E N 0.980 121.222 120.200 0.071 0.000 2.199 230 E HA 0.452 4.794 4.350 -0.013 0.000 0.265 230 E C 0.118 176.715 176.600 -0.005 0.000 0.882 230 E CA -0.695 55.722 56.400 0.028 0.000 0.759 230 E CB 0.629 30.340 29.700 0.018 0.000 1.148 230 E HN 0.681 nan 8.360 nan 0.000 0.412 231 G N 4.678 113.464 108.800 -0.023 0.000 2.272 231 G HA2 -0.233 3.719 3.960 -0.013 0.000 0.280 231 G HA3 -0.233 3.719 3.960 -0.013 0.000 0.280 231 G C -0.148 174.680 174.900 -0.120 0.000 1.067 231 G CA 0.377 45.440 45.100 -0.062 0.000 0.902 231 G HN 0.513 nan 8.290 nan 0.000 0.500 232 I N 0.863 121.351 120.570 -0.137 0.000 2.521 232 I HA 0.566 4.728 4.170 -0.013 0.000 0.277 232 I C 0.723 176.589 176.117 -0.418 0.000 1.054 232 I CA -0.306 60.819 61.300 -0.293 0.000 1.117 232 I CB 1.456 39.290 38.000 -0.278 0.000 1.217 232 I HN 0.255 nan 8.210 nan 0.000 0.469 233 G N 4.537 112.996 108.800 -0.569 0.000 2.569 233 G HA2 0.815 4.767 3.960 -0.013 0.000 0.300 233 G HA3 0.815 4.767 3.960 -0.013 0.000 0.300 233 G C -1.463 172.920 174.900 -0.862 0.000 1.269 233 G CA -0.409 44.349 45.100 -0.571 0.000 0.959 233 G HN 0.213 nan 8.290 nan 0.000 0.478 234 F N 0.052 119.862 119.950 -0.234 0.000 2.540 234 F HA 0.735 5.255 4.527 -0.012 0.000 0.317 234 F C 0.459 176.105 175.800 -0.257 0.000 1.104 234 F CA -0.837 56.938 58.000 -0.374 0.000 0.913 234 F CB 2.598 41.008 39.000 -0.984 0.000 1.170 234 F HN 0.664 nan 8.300 nan 0.000 0.450 235 A N 3.298 126.223 122.820 0.176 0.000 2.374 235 A HA 0.814 5.126 4.320 -0.013 0.000 0.317 235 A C -0.832 177.030 177.584 0.465 0.000 1.094 235 A CA -0.751 51.432 52.037 0.244 0.000 0.765 235 A CB 0.947 20.033 19.000 0.144 0.000 1.268 235 A HN 0.609 nan 8.150 nan 0.000 0.438 236 I N 2.239 123.037 120.570 0.380 0.000 2.471 236 I HA 0.203 4.365 4.170 -0.013 0.000 0.286 236 I C -2.222 173.993 176.117 0.163 0.000 1.079 236 I CA -1.877 59.569 61.300 0.243 0.000 1.398 236 I CB 0.347 38.432 38.000 0.143 0.000 1.403 236 I HN 0.307 nan 8.210 nan 0.000 0.530 237 P HA -0.019 nan 4.420 nan 0.000 0.267 237 P C 0.820 178.162 177.300 0.070 0.000 1.200 237 P CA -0.020 63.139 63.100 0.099 0.000 0.772 237 P CB 0.298 32.002 31.700 0.006 0.000 0.855 238 F N 1.733 121.687 119.950 0.007 0.000 2.171 238 F HA -0.231 4.289 4.527 -0.012 0.000 0.300 238 F C 1.670 177.463 175.800 -0.012 0.000 1.090 238 F CA 1.105 59.104 58.000 -0.002 0.000 1.293 238 F CB -1.355 37.642 39.000 -0.005 0.000 1.013 238 F HN 0.157 nan 8.300 nan 0.000 0.486 239 Q N 1.255 120.453 119.800 -1.003 0.000 2.030 239 Q HA -0.144 4.188 4.340 -0.013 0.000 0.204 239 Q C 2.158 177.972 176.000 -0.310 0.000 0.986 239 Q CA 1.903 57.274 55.803 -0.721 0.000 0.843 239 Q CB -0.968 27.350 28.738 -0.701 0.000 0.904 239 Q HN 0.526 nan 8.270 nan 0.000 0.420 240 L N 0.397 121.479 121.223 -0.236 0.000 2.131 240 L HA -0.049 4.283 4.340 -0.013 0.000 0.210 240 L C 1.993 178.804 176.870 -0.099 0.000 1.092 240 L CA 2.055 56.809 54.840 -0.144 0.000 0.759 240 L CB -0.968 41.015 42.059 -0.127 0.000 0.903 240 L HN 0.210 nan 8.230 nan 0.000 0.435 241 A N -1.863 120.917 122.820 -0.067 0.000 1.929 241 A HA -0.130 4.182 4.320 -0.013 0.000 0.216 241 A C 2.241 179.811 177.584 -0.023 0.000 1.176 241 A CA 1.903 53.928 52.037 -0.020 0.000 0.628 241 A CB -1.019 18.003 19.000 0.038 0.000 0.816 241 A HN 0.471 nan 8.150 nan 0.000 0.444 242 T N 0.167 114.703 114.554 -0.030 0.000 2.674 242 T HA -0.145 4.198 4.350 -0.013 0.000 0.265 242 T C 1.952 176.619 174.700 -0.055 0.000 1.039 242 T CA 1.811 63.895 62.100 -0.027 0.000 1.150 242 T CB -0.218 68.639 68.868 -0.018 0.000 0.864 242 T HN 0.541 nan 8.240 nan 0.000 0.427 243 K N 0.599 120.955 120.400 -0.074 0.000 2.020 243 K HA -0.074 4.238 4.320 -0.013 0.000 0.212 243 K C 2.203 178.761 176.600 -0.070 0.000 1.050 243 K CA 1.252 57.494 56.287 -0.074 0.000 0.929 243 K CB -0.311 32.139 32.500 -0.083 0.000 0.714 243 K HN 0.228 nan 8.250 nan 0.000 0.443 244 I N 1.311 121.840 120.570 -0.068 0.000 2.264 244 I HA -0.285 3.877 4.170 -0.013 0.000 0.248 244 I C 2.432 178.510 176.117 -0.064 0.000 1.111 244 I CA 1.429 62.690 61.300 -0.065 0.000 1.382 244 I CB -0.862 37.102 38.000 -0.060 0.000 1.060 244 I HN 0.366 nan 8.210 nan 0.000 0.418 245 M N 0.758 120.319 119.600 -0.064 0.000 2.077 245 M HA -0.234 4.238 4.480 -0.013 0.000 0.261 245 M C 1.845 178.073 176.300 -0.121 0.000 1.070 245 M CA 1.988 57.239 55.300 -0.081 0.000 1.125 245 M CB -0.248 32.312 32.600 -0.068 0.000 1.339 245 M HN 0.084 nan 8.290 nan 0.000 0.409 246 D N 0.878 121.211 120.400 -0.111 0.000 2.116 246 D HA -0.185 4.447 4.640 -0.013 0.000 0.193 246 D C 1.851 178.087 176.300 -0.107 0.000 0.998 246 D CA 1.565 55.492 54.000 -0.122 0.000 0.836 246 D CB -0.419 40.327 40.800 -0.090 0.000 0.951 246 D HN 0.483 nan 8.370 nan 0.000 0.449 247 K N 0.115 120.466 120.400 -0.082 0.000 2.280 247 K HA -0.026 4.286 4.320 -0.013 0.000 0.202 247 K C 2.172 178.732 176.600 -0.066 0.000 1.047 247 K CA 0.394 56.641 56.287 -0.066 0.000 0.942 247 K CB 0.065 32.531 32.500 -0.056 0.000 0.739 247 K HN 0.200 nan 8.250 nan 0.000 0.457 248 L N 0.305 121.481 121.223 -0.078 0.000 2.209 248 L HA -0.013 4.319 4.340 -0.013 0.000 0.207 248 L C 2.116 178.937 176.870 -0.082 0.000 1.094 248 L CA 0.575 55.375 54.840 -0.067 0.000 0.790 248 L CB -0.096 41.928 42.059 -0.058 0.000 0.932 248 L HN 0.127 nan 8.230 nan 0.000 0.447 249 I N -0.620 119.862 120.570 -0.146 0.000 2.406 249 I HA -0.220 3.942 4.170 -0.013 0.000 0.249 249 I C 2.757 178.809 176.117 -0.109 0.000 1.122 249 I CA 0.881 62.063 61.300 -0.197 0.000 1.431 249 I CB -0.209 37.533 38.000 -0.430 0.000 1.087 249 I HN 0.199 nan 8.210 nan 0.000 0.424 250 R N 0.783 121.227 120.500 -0.093 0.000 2.057 250 R HA -0.077 4.255 4.340 -0.013 0.000 0.229 250 R C -0.207 176.071 176.300 -0.035 0.000 1.136 250 R CA 1.237 57.303 56.100 -0.056 0.000 0.952 250 R CB 0.196 30.464 30.300 -0.053 0.000 0.848 250 R HN 0.230 nan 8.270 nan 0.000 0.430 251 D N -1.830 118.549 120.400 -0.036 0.000 2.342 251 D HA 0.190 4.822 4.640 -0.013 0.000 0.243 251 D C -0.179 176.108 176.300 -0.021 0.000 1.019 251 D CA -0.433 53.553 54.000 -0.023 0.000 0.864 251 D CB 1.661 42.449 40.800 -0.020 0.000 1.315 251 D HN 0.270 nan 8.370 nan 0.000 0.468 252 G N 1.000 109.793 108.800 -0.010 0.000 3.229 252 G HA2 0.117 4.070 3.960 -0.013 0.000 0.214 252 G HA3 0.117 4.070 3.960 -0.013 0.000 0.214 252 G C 0.460 175.354 174.900 -0.010 0.000 1.256 252 G CA 0.206 45.303 45.100 -0.006 0.000 1.042 252 G HN 0.517 nan 8.290 nan 0.000 0.497 253 R N -3.335 117.154 120.500 -0.017 0.000 2.832 253 R HA 0.423 4.755 4.340 -0.013 0.000 0.283 253 R C -2.108 174.174 176.300 -0.029 0.000 0.998 253 R CA -0.951 55.136 56.100 -0.021 0.000 0.843 253 R CB 0.561 30.852 30.300 -0.015 0.000 1.332 253 R HN -0.105 nan 8.270 nan 0.000 0.490 254 V N 1.812 121.704 119.914 -0.036 0.000 2.398 254 V HA 0.468 4.580 4.120 -0.013 0.000 0.286 254 V C 0.049 176.123 176.094 -0.033 0.000 1.026 254 V CA -0.660 61.614 62.300 -0.044 0.000 0.868 254 V CB 1.348 33.133 31.823 -0.064 0.000 0.982 254 V HN 0.477 nan 8.190 nan 0.000 0.443 255 I N 5.751 126.308 120.570 -0.020 0.000 2.321 255 I HA 0.542 4.704 4.170 -0.013 0.000 0.291 255 I C 0.304 176.428 176.117 0.012 0.000 0.998 255 I CA -0.310 60.992 61.300 0.004 0.000 1.227 255 I CB 0.938 38.942 38.000 0.007 0.000 1.368 255 I HN 0.537 nan 8.210 nan 0.000 0.466 256 R N 3.478 124.008 120.500 0.049 0.000 2.854 256 R HA 0.589 4.921 4.340 -0.013 0.000 0.271 256 R C -0.114 176.277 176.300 0.151 0.000 0.994 256 R CA -0.970 55.175 56.100 0.074 0.000 0.945 256 R CB 1.989 32.312 30.300 0.039 0.000 1.194 256 R HN 0.744 nan 8.270 nan 0.000 0.476 257 G N 0.964 109.844 108.800 0.134 0.000 2.370 257 G HA2 0.224 4.177 3.960 -0.013 0.000 0.272 257 G HA3 0.224 4.177 3.960 -0.013 0.000 0.272 257 G C -1.424 173.615 174.900 0.231 0.000 1.208 257 G CA 0.127 45.312 45.100 0.142 0.000 0.856 257 G HN 0.453 nan 8.290 nan 0.000 0.500 258 Y N 2.366 122.694 120.300 0.047 0.000 2.429 258 Y HA 0.608 5.154 4.550 -0.006 0.000 0.342 258 Y C 0.259 176.137 175.900 -0.036 0.000 1.004 258 Y CA -1.492 56.597 58.100 -0.019 0.000 1.075 258 Y CB 2.038 40.420 38.460 -0.130 0.000 1.214 258 Y HN 0.354 nan 8.280 nan 0.000 0.455 259 I N 3.334 123.478 120.570 -0.709 0.000 4.219 259 I HA 0.259 4.421 4.170 -0.013 0.000 0.329 259 I C 0.691 176.391 176.117 -0.695 0.000 1.427 259 I CA 0.264 61.254 61.300 -0.516 0.000 1.151 259 I CB 0.128 37.978 38.000 -0.250 0.000 1.369 259 I HN 1.002 nan 8.210 nan 0.000 0.521 260 G N 3.134 111.056 108.800 -1.463 0.000 2.372 260 G HA2 -0.261 3.691 3.960 -0.013 0.000 0.297 260 G HA3 -0.261 3.691 3.960 -0.013 0.000 0.297 260 G C -0.287 174.411 174.900 -0.338 0.000 1.005 260 G CA 0.578 45.180 45.100 -0.831 0.000 1.173 260 G HN 0.438 nan 8.290 nan 0.000 0.511 261 I N -0.420 119.981 120.570 -0.282 0.000 2.656 261 I HA 0.578 4.740 4.170 -0.013 0.000 0.292 261 I C 0.464 176.542 176.117 -0.064 0.000 1.144 261 I CA -0.829 60.391 61.300 -0.133 0.000 1.038 261 I CB 2.535 40.461 38.000 -0.124 0.000 1.244 261 I HN 0.246 nan 8.210 nan 0.000 0.420 262 G N 3.694 112.475 108.800 -0.031 0.000 2.660 262 G HA2 0.687 4.639 3.960 -0.013 0.000 0.305 262 G HA3 0.687 4.639 3.960 -0.013 0.000 0.305 262 G C -0.539 174.356 174.900 -0.009 0.000 1.329 262 G CA -0.464 44.633 45.100 -0.006 0.000 1.000 262 G HN 0.827 nan 8.290 nan 0.000 0.514 263 G N 0.759 109.554 108.800 -0.007 0.000 2.733 263 G HA2 0.771 4.723 3.960 -0.013 0.000 0.288 263 G HA3 0.771 4.723 3.960 -0.013 0.000 0.288 263 G C -1.143 173.755 174.900 -0.003 0.000 1.373 263 G CA -0.925 44.170 45.100 -0.008 0.000 0.895 263 G HN 0.686 nan 8.290 nan 0.000 0.479 264 R N -0.293 120.204 120.500 -0.004 0.000 2.771 264 R HA 0.406 4.739 4.340 -0.013 0.000 0.274 264 R C -0.368 175.930 176.300 -0.004 0.000 0.987 264 R CA -0.556 55.543 56.100 -0.002 0.000 0.908 264 R CB 1.967 32.267 30.300 0.000 0.000 1.213 264 R HN 0.641 nan 8.270 nan 0.000 0.468 281 G N 0.276 109.072 108.800 -0.007 0.000 2.554 281 G HA2 0.663 4.616 3.960 -0.013 0.000 0.306 281 G HA3 0.663 4.616 3.960 -0.013 0.000 0.306 281 G C -1.567 173.328 174.900 -0.009 0.000 1.320 281 G CA -0.755 44.340 45.100 -0.008 0.000 0.800 281 G HN 0.512 nan 8.290 nan 0.000 0.481 282 I N 1.137 121.701 120.570 -0.011 0.000 2.476 282 I HA 0.328 4.490 4.170 -0.013 0.000 0.281 282 I C 0.234 176.343 176.117 -0.013 0.000 1.040 282 I CA -0.908 60.385 61.300 -0.012 0.000 1.094 282 I CB 1.682 39.673 38.000 -0.014 0.000 1.219 282 I HN 0.359 nan 8.210 nan 0.000 0.450 283 V N 7.839 127.747 119.914 -0.011 0.000 2.843 283 V HA 0.163 4.276 4.120 -0.013 0.000 0.305 283 V C 0.120 176.206 176.094 -0.014 0.000 1.065 283 V CA 0.172 62.466 62.300 -0.011 0.000 1.116 283 V CB 1.650 33.468 31.823 -0.008 0.000 0.968 283 V HN 0.443 nan 8.190 nan 0.000 0.487 284 V N 8.207 128.111 119.914 -0.016 0.000 2.270 284 V HA 0.318 4.430 4.120 -0.013 0.000 0.263 284 V C 1.027 177.112 176.094 -0.015 0.000 1.066 284 V CA -0.514 61.774 62.300 -0.020 0.000 0.857 284 V CB 0.294 32.101 31.823 -0.026 0.000 1.099 284 V HN 0.953 nan 8.190 nan 0.000 0.476 285 N N 3.244 121.937 118.700 -0.011 0.000 2.142 285 N HA -0.048 4.684 4.740 -0.013 0.000 0.186 285 N C 0.777 176.283 175.510 -0.007 0.000 1.023 285 N CA 1.371 54.417 53.050 -0.007 0.000 0.852 285 N CB 0.341 38.826 38.487 -0.002 0.000 0.998 285 N HN 0.853 nan 8.380 nan 0.000 0.424 286 E N 0.002 120.197 120.200 -0.009 0.000 2.340 286 E HA 0.606 4.948 4.350 -0.013 0.000 0.273 286 E C -1.320 175.269 176.600 -0.018 0.000 0.891 286 E CA -0.777 55.618 56.400 -0.009 0.000 0.757 286 E CB 2.262 31.962 29.700 -0.000 0.000 1.231 286 E HN -0.074 nan 8.360 nan 0.000 0.439 287 V N 1.791 121.694 119.914 -0.017 0.000 2.380 287 V HA 0.438 4.550 4.120 -0.013 0.000 0.286 287 V C 0.524 176.609 176.094 -0.015 0.000 1.015 287 V CA -0.797 61.486 62.300 -0.029 0.000 0.834 287 V CB 1.268 33.073 31.823 -0.029 0.000 1.009 287 V HN 0.845 nan 8.190 nan 0.000 0.428 288 S N 7.175 122.869 115.700 -0.010 0.000 2.596 288 S HA 0.137 4.599 4.470 -0.013 0.000 0.298 288 S C -2.103 172.512 174.600 0.024 0.000 1.255 288 S CA -0.526 57.694 58.200 0.033 0.000 1.083 288 S CB 0.322 63.593 63.200 0.118 0.000 0.837 288 S HN 0.559 nan 8.310 nan 0.000 0.499 289 P HA 0.127 nan 4.420 nan 0.000 0.265 289 P C 0.208 177.520 177.300 0.020 0.000 1.193 289 P CA 0.473 63.581 63.100 0.013 0.000 0.765 289 P CB 0.271 31.977 31.700 0.009 0.000 0.823 290 D N 0.975 121.383 120.400 0.012 0.000 2.983 290 D HA -0.152 4.480 4.640 -0.013 0.000 0.225 290 D C 0.503 176.822 176.300 0.031 0.000 1.174 290 D CA 1.601 55.609 54.000 0.015 0.000 0.831 290 D CB -1.141 39.665 40.800 0.011 0.000 1.104 290 D HN 0.512 nan 8.370 nan 0.000 0.421 291 G N -0.942 107.881 108.800 0.038 0.000 2.557 291 G HA2 0.461 4.413 3.960 -0.013 0.000 0.292 291 G HA3 0.461 4.413 3.960 -0.013 0.000 0.292 291 G C -1.419 173.482 174.900 0.002 0.000 1.237 291 G CA -0.552 44.587 45.100 0.065 0.000 0.978 291 G HN 0.003 nan 8.290 nan 0.000 0.498 292 P HA -0.133 nan 4.420 nan 0.000 0.216 292 P C 1.950 179.210 177.300 -0.068 0.000 1.153 292 P CA 2.340 65.412 63.100 -0.047 0.000 0.858 292 P CB 0.189 31.840 31.700 -0.082 0.000 0.789 293 A N -0.688 122.067 122.820 -0.108 0.000 2.016 293 A HA 0.105 4.417 4.320 -0.013 0.000 0.217 293 A C 2.245 179.794 177.584 -0.058 0.000 1.162 293 A CA 1.459 53.443 52.037 -0.089 0.000 0.662 293 A CB -1.350 17.579 19.000 -0.118 0.000 0.812 293 A HN 0.173 nan 8.150 nan 0.000 0.450 294 A N 0.795 123.586 122.820 -0.048 0.000 1.873 294 A HA -0.199 4.114 4.320 -0.013 0.000 0.215 294 A C 1.856 179.428 177.584 -0.020 0.000 1.186 294 A CA 1.637 53.658 52.037 -0.028 0.000 0.616 294 A CB -0.829 18.162 19.000 -0.015 0.000 0.823 294 A HN 0.695 nan 8.150 nan 0.000 0.442 295 N N 0.102 118.792 118.700 -0.017 0.000 2.223 295 N HA -0.057 4.675 4.740 -0.013 0.000 0.185 295 N C 1.696 177.196 175.510 -0.016 0.000 1.016 295 N CA 0.842 53.884 53.050 -0.013 0.000 0.863 295 N CB -0.197 38.285 38.487 -0.008 0.000 0.983 295 N HN 0.504 nan 8.380 nan 0.000 0.429 296 A N 0.484 123.290 122.820 -0.023 0.000 2.167 296 A HA 0.253 4.565 4.320 -0.013 0.000 0.214 296 A C 1.596 179.167 177.584 -0.021 0.000 1.151 296 A CA 0.926 52.949 52.037 -0.023 0.000 0.735 296 A CB -0.286 18.696 19.000 -0.030 0.000 0.802 296 A HN 0.346 nan 8.150 nan 0.000 0.467 297 G N -0.806 107.981 108.800 -0.022 0.000 2.132 297 G HA2 -0.189 3.763 3.960 -0.013 0.000 0.228 297 G HA3 -0.189 3.763 3.960 -0.013 0.000 0.228 297 G C 0.038 174.926 174.900 -0.021 0.000 1.000 297 G CA 0.064 45.152 45.100 -0.019 0.000 0.693 297 G HN 0.462 nan 8.290 nan 0.000 0.515 298 I N 0.577 121.130 120.570 -0.027 0.000 2.588 298 I HA 0.198 4.360 4.170 -0.013 0.000 0.283 298 I C 0.953 177.055 176.117 -0.025 0.000 1.119 298 I CA 0.185 61.468 61.300 -0.029 0.000 1.419 298 I CB 0.722 38.699 38.000 -0.039 0.000 1.394 298 I HN 0.203 nan 8.210 nan 0.000 0.562 299 Q N 3.707 123.495 119.800 -0.021 0.000 2.204 299 Q HA 0.424 4.756 4.340 -0.013 0.000 0.254 299 Q C -0.640 175.349 176.000 -0.018 0.000 0.981 299 Q CA -0.855 54.937 55.803 -0.018 0.000 0.897 299 Q CB 2.883 31.612 28.738 -0.014 0.000 1.273 299 Q HN 0.542 nan 8.270 nan 0.000 0.464 300 V N 2.429 122.334 119.914 -0.015 0.000 2.715 300 V HA 0.038 4.150 4.120 -0.013 0.000 0.299 300 V C -0.076 176.011 176.094 -0.012 0.000 1.054 300 V CA 0.393 62.685 62.300 -0.013 0.000 1.077 300 V CB 0.148 31.965 31.823 -0.010 0.000 0.972 300 V HN 0.950 nan 8.190 nan 0.000 0.484 301 N N 1.951 120.644 118.700 -0.011 0.000 2.984 301 N HA -0.139 4.593 4.740 -0.013 0.000 0.227 301 N C -0.414 175.090 175.510 -0.010 0.000 0.903 301 N CA 1.367 54.412 53.050 -0.009 0.000 0.995 301 N CB -1.486 36.997 38.487 -0.007 0.000 1.065 301 N HN 1.069 nan 8.380 nan 0.000 0.585 302 D N 0.521 120.914 120.400 -0.013 0.000 2.210 302 D HA 0.462 5.095 4.640 -0.013 0.000 0.249 302 D C 0.301 176.592 176.300 -0.014 0.000 1.062 302 D CA -0.602 53.390 54.000 -0.013 0.000 0.891 302 D CB 1.038 41.829 40.800 -0.015 0.000 1.186 302 D HN 0.133 nan 8.370 nan 0.000 0.432 303 L N 1.717 122.933 121.223 -0.013 0.000 2.305 303 L HA 0.391 4.723 4.340 -0.013 0.000 0.281 303 L C -0.585 176.276 176.870 -0.015 0.000 1.085 303 L CA -0.331 54.502 54.840 -0.013 0.000 0.813 303 L CB 0.478 42.530 42.059 -0.010 0.000 1.157 303 L HN 0.456 nan 8.230 nan 0.000 0.436 304 I N 6.453 127.013 120.570 -0.017 0.000 2.315 304 I HA 0.122 4.284 4.170 -0.013 0.000 0.291 304 I C 0.649 176.757 176.117 -0.016 0.000 1.006 304 I CA -0.422 60.867 61.300 -0.019 0.000 1.265 304 I CB 1.268 39.253 38.000 -0.023 0.000 1.387 304 I HN 0.664 nan 8.210 nan 0.000 0.475 305 I N 3.573 124.135 120.570 -0.015 0.000 2.494 305 I HA 0.016 4.178 4.170 -0.013 0.000 0.250 305 I C 1.053 177.162 176.117 -0.013 0.000 1.112 305 I CA 1.049 62.341 61.300 -0.012 0.000 1.438 305 I CB -0.583 37.411 38.000 -0.011 0.000 1.111 305 I HN 0.660 nan 8.210 nan 0.000 0.431 306 S N -0.457 115.235 115.700 -0.014 0.000 2.565 306 S HA 0.680 5.143 4.470 -0.013 0.000 0.269 306 S C -1.072 173.518 174.600 -0.017 0.000 1.153 306 S CA -0.681 57.511 58.200 -0.014 0.000 0.835 306 S CB 2.478 65.671 63.200 -0.012 0.000 1.122 306 S HN -0.187 nan 8.310 nan 0.000 0.462 307 V N 2.018 121.922 119.914 -0.017 0.000 2.577 307 V HA 0.551 4.663 4.120 -0.013 0.000 0.303 307 V C -0.366 175.718 176.094 -0.016 0.000 1.042 307 V CA -0.106 62.183 62.300 -0.019 0.000 0.872 307 V CB 1.276 33.085 31.823 -0.022 0.000 0.998 307 V HN 1.216 nan 8.190 nan 0.000 0.423 308 D N 4.452 124.843 120.400 -0.016 0.000 2.708 308 D HA -0.229 4.403 4.640 -0.013 0.000 0.236 308 D C 0.868 177.161 176.300 -0.011 0.000 1.146 308 D CA 1.430 55.422 54.000 -0.013 0.000 0.662 308 D CB -0.855 39.937 40.800 -0.013 0.000 1.059 308 D HN 0.959 nan 8.370 nan 0.000 0.428 309 N N -0.989 117.704 118.700 -0.011 0.000 2.850 309 N HA -0.209 4.523 4.740 -0.013 0.000 0.249 309 N C -1.296 174.208 175.510 -0.010 0.000 1.060 309 N CA 1.295 54.339 53.050 -0.010 0.000 0.825 309 N CB -0.354 38.128 38.487 -0.009 0.000 1.132 309 N HN 0.429 nan 8.380 nan 0.000 0.564 310 K N 0.646 121.040 120.400 -0.011 0.000 2.413 310 K HA 0.499 4.811 4.320 -0.013 0.000 0.257 310 K C -2.563 174.031 176.600 -0.011 0.000 0.946 310 K CA -1.720 54.561 56.287 -0.010 0.000 0.823 310 K CB 1.647 34.141 32.500 -0.011 0.000 1.109 310 K HN 0.027 nan 8.250 nan 0.000 0.427 311 P HA -0.004 nan 4.420 nan 0.000 0.265 311 P C -0.577 176.717 177.300 -0.010 0.000 1.193 311 P CA -0.039 63.055 63.100 -0.009 0.000 0.765 311 P CB 0.528 32.223 31.700 -0.008 0.000 0.823 312 A N 3.551 126.365 122.820 -0.011 0.000 3.157 312 A HA 0.191 4.503 4.320 -0.013 0.000 0.276 312 A C 1.058 178.637 177.584 -0.009 0.000 1.524 312 A CA -0.147 51.883 52.037 -0.011 0.000 1.236 312 A CB -1.278 17.714 19.000 -0.013 0.000 1.173 312 A HN 0.401 nan 8.150 nan 0.000 0.595 313 I N 0.387 120.952 120.570 -0.008 0.000 2.202 313 I HA -0.075 4.087 4.170 -0.013 0.000 0.242 313 I C 1.547 177.660 176.117 -0.006 0.000 1.091 313 I CA 1.683 62.979 61.300 -0.006 0.000 1.368 313 I CB -0.016 37.981 38.000 -0.005 0.000 1.058 313 I HN 0.465 nan 8.210 nan 0.000 0.410 314 S N -0.560 115.136 115.700 -0.007 0.000 2.482 314 S HA 0.665 5.127 4.470 -0.013 0.000 0.303 314 S C 0.866 175.462 174.600 -0.008 0.000 1.091 314 S CA -0.284 57.912 58.200 -0.006 0.000 1.057 314 S CB 1.576 64.772 63.200 -0.006 0.000 1.031 314 S HN 0.214 nan 8.310 nan 0.000 0.485 315 A N 4.408 127.224 122.820 -0.007 0.000 1.969 315 A HA 0.116 4.428 4.320 -0.013 0.000 0.218 315 A C 1.867 179.447 177.584 -0.006 0.000 1.169 315 A CA 0.972 53.005 52.037 -0.006 0.000 0.635 315 A CB -0.693 18.305 19.000 -0.004 0.000 0.810 315 A HN 0.845 nan 8.150 nan 0.000 0.445 316 L N -0.944 120.274 121.223 -0.008 0.000 2.056 316 L HA -0.168 4.165 4.340 -0.013 0.000 0.207 316 L C 2.545 179.405 176.870 -0.016 0.000 1.078 316 L CA 1.553 56.385 54.840 -0.013 0.000 0.749 316 L CB -0.432 41.618 42.059 -0.016 0.000 0.901 316 L HN 0.431 nan 8.230 nan 0.000 0.433 317 E N -0.883 119.308 120.200 -0.015 0.000 2.152 317 E HA -0.156 4.186 4.350 -0.013 0.000 0.192 317 E C 2.089 178.680 176.600 -0.015 0.000 0.983 317 E CA 1.454 57.844 56.400 -0.017 0.000 0.818 317 E CB 0.028 29.720 29.700 -0.014 0.000 0.758 317 E HN 0.354 nan 8.360 nan 0.000 0.467 318 T N 1.572 116.119 114.554 -0.012 0.000 2.737 318 T HA -0.157 4.186 4.350 -0.013 0.000 0.265 318 T C 1.930 176.625 174.700 -0.008 0.000 1.038 318 T CA 1.586 63.679 62.100 -0.012 0.000 1.144 318 T CB -0.157 68.703 68.868 -0.013 0.000 0.866 318 T HN 0.314 nan 8.240 nan 0.000 0.434 319 M N 0.593 120.192 119.600 -0.003 0.000 2.446 319 M HA 0.152 4.624 4.480 -0.013 0.000 0.263 319 M C 2.256 178.561 176.300 0.008 0.000 1.066 319 M CA 1.463 56.770 55.300 0.011 0.000 1.087 319 M CB -0.464 32.149 32.600 0.021 0.000 1.406 319 M HN 0.155 nan 8.290 nan 0.000 0.459 320 A N 0.615 123.429 122.820 -0.010 0.000 1.970 320 A HA -0.113 4.199 4.320 -0.013 0.000 0.216 320 A C 2.198 179.772 177.584 -0.016 0.000 1.170 320 A CA 1.331 53.355 52.037 -0.021 0.000 0.645 320 A CB -0.585 18.395 19.000 -0.034 0.000 0.816 320 A HN 0.709 nan 8.150 nan 0.000 0.447 321 Q N -0.117 119.676 119.800 -0.012 0.000 2.123 321 Q HA -0.077 4.255 4.340 -0.013 0.000 0.199 321 Q C 1.765 177.763 176.000 -0.003 0.000 0.966 321 Q CA 1.594 57.391 55.803 -0.011 0.000 0.845 321 Q CB -0.092 28.638 28.738 -0.013 0.000 0.907 321 Q HN 0.370 nan 8.270 nan 0.000 0.439 322 V N 1.145 121.062 119.914 0.005 0.000 2.427 322 V HA -0.228 3.884 4.120 -0.013 0.000 0.248 322 V C 2.373 178.491 176.094 0.040 0.000 1.051 322 V CA 1.648 63.957 62.300 0.016 0.000 1.048 322 V CB -0.915 30.916 31.823 0.013 0.000 0.666 322 V HN 0.493 nan 8.190 nan 0.000 0.456 323 A N -0.558 122.288 122.820 0.043 0.000 1.933 323 A HA -0.190 4.122 4.320 -0.013 0.000 0.218 323 A C 2.219 179.815 177.584 0.020 0.000 1.175 323 A CA 1.532 53.597 52.037 0.047 0.000 0.628 323 A CB -0.342 18.665 19.000 0.013 0.000 0.814 323 A HN 0.512 nan 8.150 nan 0.000 0.444 324 E N -0.048 120.154 120.200 0.003 0.000 2.106 324 E HA -0.036 4.306 4.350 -0.013 0.000 0.192 324 E C 0.509 177.110 176.600 0.000 0.000 0.984 324 E CA 0.218 56.613 56.400 -0.007 0.000 0.806 324 E CB -0.318 29.372 29.700 -0.017 0.000 0.750 324 E HN 0.655 nan 8.360 nan 0.000 0.458 325 I N 2.591 123.165 120.570 0.007 0.000 2.741 325 I HA -0.092 4.070 4.170 -0.013 0.000 0.288 325 I C 1.105 177.231 176.117 0.015 0.000 1.192 325 I CA 0.158 61.462 61.300 0.007 0.000 1.426 325 I CB 0.190 38.194 38.000 0.006 0.000 1.367 325 I HN -0.121 nan 8.210 nan 0.000 0.563 326 R N 8.412 128.918 120.500 0.009 0.000 2.522 326 R HA 0.148 4.481 4.340 -0.013 0.000 0.284 326 R C -2.324 173.988 176.300 0.019 0.000 1.032 326 R CA -1.169 54.939 56.100 0.012 0.000 1.049 326 R CB 0.416 30.719 30.300 0.005 0.000 0.956 326 R HN 0.249 nan 8.270 nan 0.000 0.422 327 P HA 0.016 nan 4.420 nan 0.000 0.265 327 P C 0.182 177.495 177.300 0.021 0.000 1.193 327 P CA 1.024 64.144 63.100 0.033 0.000 0.765 327 P CB 0.873 32.597 31.700 0.040 0.000 0.823 328 G N 1.491 110.302 108.800 0.019 0.000 2.213 328 G HA2 -0.220 3.732 3.960 -0.013 0.000 0.226 328 G HA3 -0.220 3.732 3.960 -0.013 0.000 0.226 328 G C 0.397 175.301 174.900 0.007 0.000 0.992 328 G CA -0.159 44.948 45.100 0.012 0.000 0.632 328 G HN 0.569 nan 8.290 nan 0.000 0.511 329 S N -0.046 115.657 115.700 0.006 0.000 2.562 329 S HA 0.462 4.924 4.470 -0.013 0.000 0.281 329 S C 0.483 175.082 174.600 -0.001 0.000 1.333 329 S CA -0.006 58.195 58.200 0.002 0.000 1.052 329 S CB 1.915 65.116 63.200 0.001 0.000 0.884 329 S HN 0.715 nan 8.310 nan 0.000 0.506 330 V N 5.341 125.253 119.914 -0.004 0.000 2.350 330 V HA 0.483 4.596 4.120 -0.013 0.000 0.276 330 V C 0.171 176.260 176.094 -0.008 0.000 1.028 330 V CA -0.448 61.848 62.300 -0.006 0.000 0.860 330 V CB 0.243 32.062 31.823 -0.006 0.000 0.990 330 V HN 0.750 nan 8.190 nan 0.000 0.453 331 I N 3.473 124.036 120.570 -0.011 0.000 2.892 331 I HA 0.803 4.965 4.170 -0.013 0.000 0.306 331 I C -2.914 173.194 176.117 -0.015 0.000 1.078 331 I CA -2.935 58.358 61.300 -0.013 0.000 1.032 331 I CB 2.765 40.757 38.000 -0.014 0.000 1.229 331 I HN 0.316 nan 8.210 nan 0.000 0.435 332 P HA 0.377 nan 4.420 nan 0.000 0.284 332 P C -1.021 176.269 177.300 -0.018 0.000 1.253 332 P CA -0.434 62.657 63.100 -0.015 0.000 0.800 332 P CB 1.499 33.191 31.700 -0.013 0.000 0.961 333 V N 3.497 123.399 119.914 -0.020 0.000 2.498 333 V HA 0.134 4.246 4.120 -0.013 0.000 0.283 333 V C -0.129 175.953 176.094 -0.020 0.000 1.015 333 V CA -0.707 61.580 62.300 -0.022 0.000 0.867 333 V CB 1.826 33.631 31.823 -0.030 0.000 1.025 333 V HN 0.240 nan 8.190 nan 0.000 0.441 334 V N 5.687 125.590 119.914 -0.017 0.000 2.555 334 V HA 0.576 4.688 4.120 -0.013 0.000 0.286 334 V C 0.272 176.356 176.094 -0.016 0.000 1.044 334 V CA -0.178 62.113 62.300 -0.015 0.000 1.026 334 V CB 1.338 33.153 31.823 -0.013 0.000 0.981 334 V HN 0.749 nan 8.190 nan 0.000 0.480 335 V N 3.628 123.533 119.914 -0.015 0.000 3.078 335 V HA 0.701 4.813 4.120 -0.013 0.000 0.311 335 V C -0.725 175.362 176.094 -0.013 0.000 1.138 335 V CA -1.011 61.279 62.300 -0.016 0.000 1.007 335 V CB 2.574 34.386 31.823 -0.018 0.000 1.045 335 V HN 0.668 nan 8.190 nan 0.000 0.432 336 M N 4.138 123.731 119.600 -0.012 0.000 2.114 336 M HA 0.597 5.069 4.480 -0.013 0.000 0.332 336 M C -0.530 175.764 176.300 -0.010 0.000 1.014 336 M CA -0.141 55.153 55.300 -0.010 0.000 0.956 336 M CB 1.189 33.784 32.600 -0.009 0.000 1.551 336 M HN 0.943 nan 8.290 nan 0.000 0.427 337 R N 2.968 123.462 120.500 -0.009 0.000 2.532 337 R HA 0.311 4.643 4.340 -0.013 0.000 0.297 337 R C -0.942 175.354 176.300 -0.007 0.000 0.984 337 R CA -0.142 55.953 56.100 -0.009 0.000 0.884 337 R CB 1.075 31.369 30.300 -0.010 0.000 1.182 337 R HN 0.728 nan 8.270 nan 0.000 0.442 338 D N 2.840 123.236 120.400 -0.007 0.000 2.751 338 D HA -0.212 4.420 4.640 -0.013 0.000 0.233 338 D C -0.279 176.018 176.300 -0.005 0.000 1.149 338 D CA 1.864 55.861 54.000 -0.006 0.000 0.682 338 D CB -0.879 39.918 40.800 -0.006 0.000 1.068 338 D HN 0.897 nan 8.370 nan 0.000 0.429 339 D N -1.093 119.304 120.400 -0.006 0.000 2.800 339 D HA -0.239 4.394 4.640 -0.013 0.000 0.232 339 D C -0.159 176.138 176.300 -0.005 0.000 1.137 339 D CA 1.797 55.794 54.000 -0.005 0.000 0.718 339 D CB -0.569 40.228 40.800 -0.004 0.000 1.084 339 D HN 0.842 nan 8.370 nan 0.000 0.432 340 K N -0.554 119.842 120.400 -0.006 0.000 2.443 340 K HA 0.540 4.852 4.320 -0.013 0.000 0.251 340 K C -0.627 175.968 176.600 -0.007 0.000 0.972 340 K CA -1.013 55.270 56.287 -0.006 0.000 0.833 340 K CB 1.739 34.235 32.500 -0.006 0.000 1.317 340 K HN 0.073 nan 8.250 nan 0.000 0.441 341 Q N 3.334 123.130 119.800 -0.007 0.000 2.307 341 Q HA 0.403 4.735 4.340 -0.013 0.000 0.262 341 Q C -1.550 174.445 176.000 -0.009 0.000 0.961 341 Q CA -0.757 55.041 55.803 -0.008 0.000 0.882 341 Q CB 1.088 29.822 28.738 -0.007 0.000 1.264 341 Q HN 0.650 nan 8.270 nan 0.000 0.446 342 L N 3.517 124.734 121.223 -0.010 0.000 2.381 342 L HA 0.472 4.804 4.340 -0.013 0.000 0.274 342 L C -0.400 176.463 176.870 -0.012 0.000 0.988 342 L CA -0.998 53.836 54.840 -0.011 0.000 0.824 342 L CB 2.201 44.254 42.059 -0.011 0.000 1.263 342 L HN 0.715 nan 8.230 nan 0.000 0.410 343 T N 1.225 115.772 114.554 -0.011 0.000 2.832 343 T HA 0.587 4.929 4.350 -0.013 0.000 0.313 343 T C -0.050 174.643 174.700 -0.013 0.000 1.035 343 T CA -0.581 61.511 62.100 -0.012 0.000 0.950 343 T CB 0.267 69.129 68.868 -0.011 0.000 0.984 343 T HN 0.283 nan 8.240 nan 0.000 0.486 344 L N 2.206 123.420 121.223 -0.016 0.000 2.454 344 L HA 0.477 4.810 4.340 -0.013 0.000 0.256 344 L C 0.673 177.533 176.870 -0.017 0.000 1.136 344 L CA -0.932 53.898 54.840 -0.017 0.000 0.804 344 L CB 0.899 42.945 42.059 -0.020 0.000 1.181 344 L HN 0.593 nan 8.230 nan 0.000 0.469 345 Q N 1.118 120.908 119.800 -0.016 0.000 2.341 345 Q HA 0.489 4.821 4.340 -0.013 0.000 0.268 345 Q C -1.600 174.389 176.000 -0.019 0.000 1.013 345 Q CA -0.351 55.443 55.803 -0.016 0.000 0.798 345 Q CB 2.331 31.061 28.738 -0.012 0.000 1.253 345 Q HN 0.459 nan 8.270 nan 0.000 0.457 346 V N 3.318 123.219 119.914 -0.022 0.000 2.628 346 V HA 0.579 4.691 4.120 -0.013 0.000 0.306 346 V C -0.888 175.194 176.094 -0.020 0.000 1.045 346 V CA -0.165 62.120 62.300 -0.026 0.000 0.905 346 V CB 2.393 34.193 31.823 -0.039 0.000 0.997 346 V HN 0.818 nan 8.190 nan 0.000 0.436 347 T N 7.856 122.399 114.554 -0.017 0.000 2.770 347 T HA 0.478 4.820 4.350 -0.013 0.000 0.297 347 T C -0.061 174.636 174.700 -0.005 0.000 0.997 347 T CA -0.247 61.848 62.100 -0.008 0.000 0.949 347 T CB 0.370 69.236 68.868 -0.003 0.000 0.941 347 T HN 0.467 nan 8.240 nan 0.000 0.457 348 I N 3.915 124.485 120.570 -0.001 0.000 2.752 348 I HA 0.109 4.271 4.170 -0.013 0.000 0.287 348 I C 0.707 176.846 176.117 0.037 0.000 1.188 348 I CA 0.200 61.507 61.300 0.011 0.000 1.427 348 I CB 0.172 38.182 38.000 0.016 0.000 1.365 348 I HN 0.506 nan 8.210 nan 0.000 0.585 349 Q N 3.863 123.707 119.800 0.073 0.000 2.416 349 Q HA 0.323 4.655 4.340 -0.013 0.000 0.279 349 Q C -0.354 175.724 176.000 0.129 0.000 1.101 349 Q CA -0.835 55.024 55.803 0.094 0.000 0.830 349 Q CB 1.990 30.794 28.738 0.110 0.000 1.402 349 Q HN 0.668 nan 8.270 nan 0.000 0.445 350 E N 0.175 120.428 120.200 0.090 0.000 2.373 350 E HA 0.066 4.408 4.350 -0.013 0.000 0.267 350 E C -0.887 175.770 176.600 0.094 0.000 1.032 350 E CA -0.403 56.056 56.400 0.098 0.000 0.889 350 E CB 0.462 30.197 29.700 0.058 0.000 0.984 350 E HN 0.471 nan 8.360 nan 0.000 0.425 351 Y N 3.785 124.091 120.300 0.011 0.000 2.721 351 Y HA 0.038 4.581 4.550 -0.012 0.000 0.329 351 Y C -1.832 173.958 175.900 -0.183 0.000 1.211 351 Y CA -1.462 56.584 58.100 -0.091 0.000 1.512 351 Y CB 0.384 38.833 38.460 -0.019 0.000 1.249 351 Y HN 0.527 nan 8.280 nan 0.000 0.549 352 P HA 0.020 nan 4.420 nan 0.000 0.266 352 P C -0.656 176.664 177.300 0.033 0.000 1.193 352 P CA 0.156 63.129 63.100 -0.211 0.000 0.770 352 P CB 0.513 31.957 31.700 -0.427 0.000 0.836 353 A N 0.000 122.825 122.820 0.008 0.000 2.254 353 A HA 0.000 4.312 4.320 -0.013 0.000 0.244 353 A CA 0.000 52.056 52.037 0.031 0.000 0.836 353 A CB 0.000 19.003 19.000 0.004 0.000 0.831 353 A HN 0.000 nan 8.150 nan 0.000 0.486