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 1rrp_1_A DATA FIRST_RESID 8 DATA SEQUENCE QVQFKLVLVG DGGTGKTTFV KRHLTGEFEK KYVATLGVEV HPLVFHTNRG DATA SEQUENCE PIKFNVWDTA GQEKFGGLRD GYYIQAQCAI IMFDVTSRVT YKNVPNWHRD DATA SEQUENCE LVRVCENIPI VLCGNKVDIK DRKVKAKSIV FHRKKNLQYY DISAKSNYNF DATA SEQUENCE EKPFLWLARK LIGDPNLEFV AMPALAPPEV VMDPALAAQY EHDLEVAQTT DATA SEQUENCE ALPD 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.891 176.000 -0.181 0.000 1.003 8 Q CA 0.000 55.728 55.803 -0.125 0.000 1.022 8 Q CB 0.000 28.671 28.738 -0.112 0.000 1.108 9 V N 4.937 124.704 119.914 -0.244 0.000 2.334 9 V HA 0.624 4.738 4.120 -0.011 0.000 0.281 9 V C -0.534 175.210 176.094 -0.584 0.000 1.016 9 V CA -0.279 61.779 62.300 -0.403 0.000 0.832 9 V CB 1.495 33.109 31.823 -0.350 0.000 0.999 9 V HN 0.772 nan 8.190 nan 0.000 0.439 10 Q N 3.856 123.221 119.800 -0.725 0.000 2.389 10 Q HA 0.736 5.069 4.340 -0.011 0.000 0.277 10 Q C -1.813 173.719 176.000 -0.780 0.000 1.082 10 Q CA -0.582 54.839 55.803 -0.637 0.000 0.810 10 Q CB 3.227 31.801 28.738 -0.274 0.000 1.374 10 Q HN 0.612 nan 8.270 nan 0.000 0.422 11 F N 0.395 120.343 119.950 -0.004 0.000 2.578 11 F HA 0.406 4.931 4.527 -0.004 0.000 0.311 11 F C -0.251 175.707 175.800 0.265 0.000 1.094 11 F CA -0.959 57.119 58.000 0.129 0.000 0.923 11 F CB 1.686 40.792 39.000 0.178 0.000 1.230 11 F HN 0.235 nan 8.300 nan 0.000 0.450 12 K N 2.660 123.314 120.400 0.424 0.000 2.285 12 K HA 0.579 4.892 4.320 -0.011 0.000 0.286 12 K C -1.590 175.194 176.600 0.307 0.000 1.072 12 K CA -0.476 56.013 56.287 0.336 0.000 0.913 12 K CB 0.656 33.246 32.500 0.151 0.000 1.067 12 K HN 0.644 nan 8.250 nan 0.000 0.479 13 L N 6.384 127.826 121.223 0.365 0.000 2.319 13 L HA 0.315 4.648 4.340 -0.011 0.000 0.281 13 L C -1.215 175.782 176.870 0.213 0.000 1.005 13 L CA -0.686 54.298 54.840 0.240 0.000 0.828 13 L CB 1.698 43.884 42.059 0.211 0.000 1.227 13 L HN 0.421 nan 8.230 nan 0.000 0.415 14 V N 3.498 123.453 119.914 0.068 0.000 2.350 14 V HA 0.482 4.595 4.120 -0.011 0.000 0.276 14 V C -0.280 175.813 176.094 -0.001 0.000 1.028 14 V CA -0.778 61.551 62.300 0.048 0.000 0.860 14 V CB 1.150 32.895 31.823 -0.129 0.000 0.990 14 V HN 0.655 nan 8.190 nan 0.000 0.453 15 L N 7.583 128.837 121.223 0.052 0.000 2.255 15 L HA 0.721 5.055 4.340 -0.011 0.000 0.289 15 L C 0.002 176.822 176.870 -0.082 0.000 1.046 15 L CA 0.115 54.943 54.840 -0.020 0.000 0.816 15 L CB 1.176 43.257 42.059 0.037 0.000 1.197 15 L HN 0.813 nan 8.230 nan 0.000 0.427 16 V N 2.616 122.396 119.914 -0.223 0.000 2.960 16 V HA 1.129 5.242 4.120 -0.011 0.000 0.315 16 V C -0.109 175.457 176.094 -0.879 0.000 1.087 16 V CA 0.094 62.120 62.300 -0.457 0.000 0.982 16 V CB 1.418 33.033 31.823 -0.346 0.000 1.039 16 V HN 1.179 nan 8.190 nan 0.000 0.437 17 G N 1.412 109.301 108.800 -1.517 0.000 2.318 17 G HA2 0.270 4.223 3.960 -0.011 0.000 0.302 17 G HA3 0.270 4.223 3.960 -0.011 0.000 0.302 17 G C -1.512 173.211 174.900 -0.296 0.000 1.633 17 G CA -0.670 43.682 45.100 -1.246 0.000 0.965 17 G HN 1.015 nan 8.290 nan 0.000 0.698 18 D N 0.472 121.048 120.400 0.293 0.000 2.658 18 D HA 0.393 5.026 4.640 -0.011 0.000 0.230 18 D C 1.466 177.890 176.300 0.206 0.000 1.118 18 D CA 1.599 55.845 54.000 0.409 0.000 0.848 18 D CB 0.597 41.609 40.800 0.353 0.000 1.160 18 D HN 0.833 nan 8.370 nan 0.000 0.497 19 G N 1.025 109.973 108.800 0.247 0.000 2.562 19 G HA2 0.334 4.287 3.960 -0.011 0.000 0.233 19 G HA3 0.334 4.287 3.960 -0.011 0.000 0.233 19 G C 1.247 176.194 174.900 0.078 0.000 1.266 19 G CA -0.074 45.149 45.100 0.205 0.000 0.852 19 G HN 0.895 nan 8.290 nan 0.000 0.581 20 G N -0.009 108.665 108.800 -0.209 0.000 2.253 20 G HA2 -0.306 3.648 3.960 -0.011 0.000 0.251 20 G HA3 -0.306 3.648 3.960 -0.011 0.000 0.251 20 G C 1.537 176.314 174.900 -0.204 0.000 0.998 20 G CA 1.244 46.099 45.100 -0.409 0.000 0.621 20 G HN 1.831 nan 8.290 nan 0.000 0.524 21 T N -1.179 113.318 114.554 -0.094 0.000 3.007 21 T HA 0.344 4.687 4.350 -0.011 0.000 0.270 21 T C 2.564 177.209 174.700 -0.093 0.000 1.107 21 T CA 1.925 63.992 62.100 -0.055 0.000 1.118 21 T CB -0.126 68.724 68.868 -0.029 0.000 0.889 21 T HN 2.353 nan 8.240 nan 0.000 0.506 22 G N 1.354 110.081 108.800 -0.122 0.000 2.179 22 G HA2 -0.273 3.680 3.960 -0.011 0.000 0.220 22 G HA3 -0.273 3.680 3.960 -0.011 0.000 0.220 22 G C 0.818 175.700 174.900 -0.031 0.000 0.990 22 G CA 0.283 45.333 45.100 -0.083 0.000 0.646 22 G HN 0.522 nan 8.290 nan 0.000 0.517 23 K N -0.148 120.220 120.400 -0.053 0.000 2.052 23 K HA -0.193 4.120 4.320 -0.011 0.000 0.215 23 K C 2.499 179.141 176.600 0.070 0.000 1.053 23 K CA 2.217 58.502 56.287 -0.004 0.000 0.934 23 K CB -0.496 31.977 32.500 -0.046 0.000 0.717 23 K HN 0.415 nan 8.250 nan 0.000 0.450 24 T N 0.632 115.196 114.554 0.018 0.000 2.701 24 T HA -0.098 4.245 4.350 -0.011 0.000 0.263 24 T C 2.010 176.703 174.700 -0.011 0.000 1.040 24 T CA 1.783 63.881 62.100 -0.004 0.000 1.147 24 T CB -0.456 68.413 68.868 0.002 0.000 0.865 24 T HN 0.288 nan 8.240 nan 0.000 0.426 25 T N 2.267 116.812 114.554 -0.015 0.000 2.778 25 T HA -0.120 4.224 4.350 -0.011 0.000 0.269 25 T C 1.502 176.280 174.700 0.130 0.000 1.050 25 T CA 1.084 63.168 62.100 -0.026 0.000 1.137 25 T CB -0.522 68.272 68.868 -0.124 0.000 0.860 25 T HN 0.309 nan 8.240 nan 0.000 0.468 26 F N 2.255 122.203 119.950 -0.003 0.000 2.026 26 F HA -0.141 4.380 4.527 -0.011 0.000 0.296 26 F C 2.295 178.099 175.800 0.006 0.000 1.133 26 F CA 0.878 58.904 58.000 0.042 0.000 1.188 26 F CB -0.997 37.980 39.000 -0.040 0.000 0.968 26 F HN -0.052 nan 8.300 nan 0.000 0.476 27 V N 1.055 120.864 119.914 -0.174 0.000 2.287 27 V HA -0.311 3.802 4.120 -0.011 0.000 0.248 27 V C 2.347 178.281 176.094 -0.268 0.000 1.053 27 V CA 2.251 64.337 62.300 -0.357 0.000 1.027 27 V CB -0.861 30.803 31.823 -0.265 0.000 0.646 27 V HN 0.282 nan 8.190 nan 0.000 0.447 28 K N -0.186 120.088 120.400 -0.210 0.000 2.585 28 K HA -0.157 4.157 4.320 -0.011 0.000 0.194 28 K C 2.179 178.749 176.600 -0.049 0.000 1.037 28 K CA 0.903 57.088 56.287 -0.170 0.000 0.964 28 K CB -0.125 32.292 32.500 -0.137 0.000 0.787 28 K HN 0.451 nan 8.250 nan 0.000 0.488 29 R N -0.258 120.261 120.500 0.032 0.000 2.146 29 R HA -0.016 4.317 4.340 -0.011 0.000 0.206 29 R C 1.409 177.768 176.300 0.099 0.000 1.049 29 R CA 0.688 56.876 56.100 0.146 0.000 1.029 29 R CB -0.012 30.489 30.300 0.334 0.000 0.949 29 R HN 0.100 nan 8.270 nan 0.000 0.471 30 H N -0.247 118.703 119.070 -0.200 0.000 2.559 30 H HA 0.006 4.554 4.556 -0.013 0.000 0.273 30 H C 1.147 176.325 175.328 -0.250 0.000 1.000 30 H CA 1.016 56.881 56.048 -0.305 0.000 1.195 30 H CB 0.465 29.954 29.762 -0.455 0.000 1.368 30 H HN 0.174 nan 8.280 nan 0.000 0.592 31 L N -1.457 119.715 121.223 -0.085 0.000 2.388 31 L HA 0.127 4.461 4.340 -0.011 0.000 0.209 31 L C 1.432 178.260 176.870 -0.070 0.000 1.061 31 L CA 1.196 55.968 54.840 -0.113 0.000 0.834 31 L CB 0.404 42.376 42.059 -0.144 0.000 1.029 31 L HN 0.014 nan 8.230 nan 0.000 0.473 32 T N -1.505 113.027 114.554 -0.036 0.000 2.958 32 T HA 0.345 4.688 4.350 -0.011 0.000 0.256 32 T C 1.069 175.780 174.700 0.017 0.000 0.983 32 T CA 0.319 62.412 62.100 -0.013 0.000 0.924 32 T CB 0.656 69.520 68.868 -0.007 0.000 1.136 32 T HN 0.367 nan 8.240 nan 0.000 0.506 33 G N 3.111 111.936 108.800 0.043 0.000 2.148 33 G HA2 -0.246 3.708 3.960 -0.011 0.000 0.254 33 G HA3 -0.246 3.708 3.960 -0.011 0.000 0.254 33 G C -0.129 174.840 174.900 0.116 0.000 0.981 33 G CA 0.459 45.611 45.100 0.086 0.000 0.670 33 G HN 0.687 nan 8.290 nan 0.000 0.528 34 E N -1.029 119.235 120.200 0.107 0.000 2.250 34 E HA 0.723 5.066 4.350 -0.011 0.000 0.269 34 E C -0.815 175.907 176.600 0.203 0.000 1.018 34 E CA -1.287 55.188 56.400 0.125 0.000 0.873 34 E CB 1.481 31.220 29.700 0.064 0.000 1.134 34 E HN 0.350 nan 8.360 nan 0.000 0.403 35 F N 1.597 121.579 119.950 0.053 0.000 2.434 35 F HA 0.260 4.779 4.527 -0.012 0.000 0.355 35 F C -0.727 175.102 175.800 0.049 0.000 1.115 35 F CA -1.145 56.892 58.000 0.062 0.000 1.010 35 F CB 1.579 40.617 39.000 0.062 0.000 1.234 35 F HN 0.517 nan 8.300 nan 0.000 0.439 36 E N 5.324 125.222 120.200 -0.504 0.000 2.104 36 E HA 0.143 4.487 4.350 -0.011 0.000 0.278 36 E C 0.571 176.855 176.600 -0.527 0.000 1.127 36 E CA 0.290 56.472 56.400 -0.364 0.000 0.897 36 E CB 0.720 30.283 29.700 -0.229 0.000 1.043 36 E HN 0.696 nan 8.360 nan 0.000 0.410 37 K N 3.669 123.933 120.400 -0.226 0.000 2.148 37 K HA -0.063 4.251 4.320 -0.011 0.000 0.204 37 K C 0.462 177.032 176.600 -0.051 0.000 1.050 37 K CA 0.932 57.169 56.287 -0.083 0.000 0.942 37 K CB -0.109 32.439 32.500 0.081 0.000 0.724 37 K HN 0.427 nan 8.250 nan 0.000 0.446 38 K N 0.765 121.147 120.400 -0.030 0.000 2.144 38 K HA 0.084 4.397 4.320 -0.011 0.000 0.270 38 K C -0.704 175.949 176.600 0.088 0.000 1.005 38 K CA -0.756 55.554 56.287 0.037 0.000 0.932 38 K CB 0.746 33.272 32.500 0.043 0.000 1.021 38 K HN -0.226 nan 8.250 nan 0.000 0.462 39 Y N 2.147 122.437 120.300 -0.016 0.000 2.350 39 Y HA 0.284 4.828 4.550 -0.010 0.000 0.340 39 Y C -1.065 174.839 175.900 0.006 0.000 1.006 39 Y CA -1.410 56.687 58.100 -0.005 0.000 1.166 39 Y CB 0.834 39.303 38.460 0.016 0.000 1.168 39 Y HN 0.337 nan 8.280 nan 0.000 0.502 40 V N 6.645 126.830 119.914 0.453 0.000 2.538 40 V HA 0.381 4.494 4.120 -0.011 0.000 0.265 40 V C 0.085 176.285 176.094 0.176 0.000 0.977 40 V CA -1.100 61.281 62.300 0.135 0.000 0.852 40 V CB 0.550 32.426 31.823 0.088 0.000 1.058 40 V HN 1.023 nan 8.190 nan 0.000 0.462 41 A N 3.016 125.849 122.820 0.022 0.000 2.616 41 A HA 0.259 4.572 4.320 -0.011 0.000 0.234 41 A C 0.810 178.471 177.584 0.128 0.000 1.024 41 A CA 0.820 52.954 52.037 0.161 0.000 0.758 41 A CB -0.130 18.880 19.000 0.016 0.000 0.939 41 A HN 0.722 nan 8.150 nan 0.000 0.510 42 T N 4.579 119.209 114.554 0.125 0.000 2.761 42 T HA 0.352 4.695 4.350 -0.011 0.000 0.296 42 T C 0.305 174.951 174.700 -0.090 0.000 0.934 42 T CA -0.369 61.745 62.100 0.023 0.000 1.091 42 T CB 0.263 69.136 68.868 0.008 0.000 0.896 42 T HN 0.375 nan 8.240 nan 0.000 0.515 43 L N 3.522 124.695 121.223 -0.084 0.000 2.395 43 L HA 0.302 4.635 4.340 -0.011 0.000 0.268 43 L C 1.362 178.016 176.870 -0.360 0.000 1.223 43 L CA 0.146 54.913 54.840 -0.121 0.000 1.093 43 L CB -1.367 40.745 42.059 0.088 0.000 1.349 43 L HN 1.048 nan 8.230 nan 0.000 0.427 44 G N 2.373 110.576 108.800 -0.995 0.000 2.330 44 G HA2 -0.143 3.810 3.960 -0.011 0.000 0.239 44 G HA3 -0.143 3.810 3.960 -0.011 0.000 0.239 44 G C 0.102 174.836 174.900 -0.277 0.000 0.818 44 G CA 0.308 45.076 45.100 -0.554 0.000 1.189 44 G HN 0.746 nan 8.290 nan 0.000 0.337 45 V N 0.250 119.961 119.914 -0.339 0.000 3.772 45 V HA -0.140 3.973 4.120 -0.011 0.000 0.537 45 V C 0.310 176.201 176.094 -0.338 0.000 0.682 45 V CA 2.025 64.065 62.300 -0.434 0.000 2.099 45 V CB 0.403 31.623 31.823 -1.006 0.000 2.496 45 V HN 1.569 nan 8.190 nan 0.000 0.519 46 E N 4.202 124.245 120.200 -0.261 0.000 2.321 46 E HA 0.701 5.044 4.350 -0.011 0.000 0.278 46 E C -1.468 174.902 176.600 -0.382 0.000 0.902 46 E CA -0.685 55.530 56.400 -0.309 0.000 0.758 46 E CB 2.256 31.865 29.700 -0.152 0.000 1.213 46 E HN 0.646 nan 8.360 nan 0.000 0.426 47 V N 4.984 124.529 119.914 -0.614 0.000 2.417 47 V HA 0.453 4.566 4.120 -0.011 0.000 0.291 47 V C -0.705 175.047 176.094 -0.571 0.000 1.024 47 V CA -0.467 61.484 62.300 -0.582 0.000 0.861 47 V CB 1.457 32.763 31.823 -0.863 0.000 0.985 47 V HN 0.638 nan 8.190 nan 0.000 0.436 48 H N 5.417 124.368 119.070 -0.198 0.000 2.768 48 H HA 0.516 5.066 4.556 -0.011 0.000 0.371 48 H C -2.791 172.462 175.328 -0.126 0.000 1.151 48 H CA -2.006 53.951 56.048 -0.152 0.000 1.165 48 H CB 2.909 32.594 29.762 -0.128 0.000 1.722 48 H HN 0.379 nan 8.280 nan 0.000 0.543 49 P HA 0.364 nan 4.420 nan 0.000 0.293 49 P C -0.802 176.410 177.300 -0.147 0.000 1.291 49 P CA -0.650 62.415 63.100 -0.058 0.000 0.867 49 P CB 2.034 33.682 31.700 -0.087 0.000 1.074 50 L N 2.620 123.713 121.223 -0.215 0.000 2.362 50 L HA 0.533 4.867 4.340 -0.011 0.000 0.275 50 L C 0.121 176.569 176.870 -0.703 0.000 0.998 50 L CA -1.207 53.333 54.840 -0.501 0.000 0.820 50 L CB 2.315 43.986 42.059 -0.647 0.000 1.270 50 L HN 0.202 nan 8.230 nan 0.000 0.415 51 V N -0.616 118.784 119.914 -0.857 0.000 2.459 51 V HA 0.637 4.751 4.120 -0.011 0.000 0.295 51 V C -0.986 174.432 176.094 -1.127 0.000 1.029 51 V CA -0.513 61.275 62.300 -0.854 0.000 0.874 51 V CB 1.573 33.049 31.823 -0.577 0.000 0.985 51 V HN 0.432 nan 8.190 nan 0.000 0.438 52 F N 2.765 122.353 119.950 -0.604 0.000 2.507 52 F HA 0.591 5.114 4.527 -0.007 0.000 0.328 52 F C 0.140 175.519 175.800 -0.702 0.000 1.136 52 F CA -0.816 56.738 58.000 -0.744 0.000 0.930 52 F CB 1.409 39.806 39.000 -1.006 0.000 1.166 52 F HN 0.641 nan 8.300 nan 0.000 0.436 53 H N 0.254 119.244 119.070 -0.132 0.000 2.723 53 H HA 0.480 5.029 4.556 -0.011 0.000 0.294 53 H C 0.527 175.820 175.328 -0.058 0.000 1.079 53 H CA -0.383 55.611 56.048 -0.090 0.000 1.411 53 H CB 0.853 30.583 29.762 -0.053 0.000 1.439 53 H HN 0.640 nan 8.280 nan 0.000 0.474 54 T N -0.359 114.235 114.554 0.066 0.000 2.927 54 T HA 0.095 4.438 4.350 -0.011 0.000 0.286 54 T C 1.410 176.172 174.700 0.103 0.000 1.040 54 T CA -0.873 61.297 62.100 0.117 0.000 1.010 54 T CB 1.136 70.078 68.868 0.124 0.000 1.177 54 T HN 0.666 nan 8.240 nan 0.000 0.546 55 N N 0.816 119.580 118.700 0.107 0.000 2.309 55 N HA -0.112 4.621 4.740 -0.011 0.000 0.182 55 N C 1.102 176.645 175.510 0.055 0.000 1.018 55 N CA 0.828 53.922 53.050 0.074 0.000 0.876 55 N CB -0.475 38.054 38.487 0.070 0.000 0.972 55 N HN 0.658 nan 8.380 nan 0.000 0.434 56 R N 0.440 120.976 120.500 0.059 0.000 2.568 56 R HA 0.349 4.682 4.340 -0.011 0.000 0.288 56 R C 0.363 176.681 176.300 0.029 0.000 1.077 56 R CA 0.288 56.412 56.100 0.041 0.000 1.102 56 R CB -0.049 30.277 30.300 0.045 0.000 1.278 56 R HN 0.404 nan 8.270 nan 0.000 0.560 57 G N 1.813 110.632 108.800 0.032 0.000 2.566 57 G HA2 -0.171 3.783 3.960 -0.011 0.000 0.599 57 G HA3 -0.171 3.783 3.960 -0.011 0.000 0.599 57 G C -3.089 171.817 174.900 0.010 0.000 1.292 57 G CA -1.137 43.974 45.100 0.018 0.000 0.922 57 G HN 0.037 nan 8.290 nan 0.000 0.514 58 P HA 0.717 nan 4.420 nan 0.000 0.287 58 P C -0.260 176.942 177.300 -0.164 0.000 1.279 58 P CA -0.650 62.393 63.100 -0.095 0.000 0.867 58 P CB 1.583 33.249 31.700 -0.057 0.000 1.127 59 I N -2.215 118.207 120.570 -0.247 0.000 2.730 59 I HA 0.627 4.790 4.170 -0.011 0.000 0.298 59 I C -0.798 175.084 176.117 -0.392 0.000 1.089 59 I CA -1.299 59.825 61.300 -0.293 0.000 1.041 59 I CB 3.029 40.900 38.000 -0.215 0.000 1.235 59 I HN 0.174 nan 8.210 nan 0.000 0.423 60 K N 3.957 124.111 120.400 -0.411 0.000 2.244 60 K HA 0.540 4.854 4.320 -0.011 0.000 0.260 60 K C -2.004 174.421 176.600 -0.292 0.000 0.951 60 K CA -0.542 55.536 56.287 -0.349 0.000 0.826 60 K CB 1.547 33.891 32.500 -0.261 0.000 1.108 60 K HN 0.534 nan 8.250 nan 0.000 0.433 61 F N 3.024 122.909 119.950 -0.108 0.000 2.388 61 F HA 0.308 4.828 4.527 -0.013 0.000 0.358 61 F C 0.145 175.965 175.800 0.034 0.000 1.122 61 F CA -0.954 57.085 58.000 0.065 0.000 1.056 61 F CB 1.188 40.254 39.000 0.110 0.000 1.155 61 F HN 0.388 nan 8.300 nan 0.000 0.461 62 N N 3.781 122.692 118.700 0.352 0.000 2.437 62 N HA 0.219 4.953 4.740 -0.011 0.000 0.243 62 N C -0.857 174.869 175.510 0.359 0.000 1.041 62 N CA -0.090 53.111 53.050 0.253 0.000 0.940 62 N CB 1.576 40.216 38.487 0.255 0.000 1.133 62 N HN 0.163 nan 8.380 nan 0.000 0.506 63 V N 2.678 122.734 119.914 0.237 0.000 2.364 63 V HA 0.206 4.319 4.120 -0.011 0.000 0.272 63 V C -0.268 175.952 176.094 0.210 0.000 1.036 63 V CA -0.778 61.679 62.300 0.262 0.000 0.880 63 V CB 0.464 32.393 31.823 0.176 0.000 0.991 63 V HN 0.544 nan 8.190 nan 0.000 0.460 64 W N 3.021 124.358 121.300 0.062 0.000 2.085 64 W HA 0.333 4.986 4.660 -0.011 0.000 0.392 64 W C 0.511 177.030 176.519 -0.000 0.000 0.862 64 W CA -0.988 56.362 57.345 0.008 0.000 1.542 64 W CB 0.098 29.567 29.460 0.014 0.000 1.672 64 W HN 0.591 nan 8.180 nan 0.000 0.309 65 D N 2.408 122.896 120.400 0.147 0.000 2.385 65 D HA -0.000 4.633 4.640 -0.011 0.000 0.260 65 D C 0.870 177.194 176.300 0.040 0.000 1.326 65 D CA 0.328 54.390 54.000 0.102 0.000 1.023 65 D CB 0.434 41.310 40.800 0.127 0.000 1.083 65 D HN 0.213 nan 8.370 nan 0.000 0.517 66 T N 0.451 115.046 114.554 0.068 0.000 2.732 66 T HA 0.636 4.979 4.350 -0.011 0.000 0.287 66 T C 0.598 175.315 174.700 0.028 0.000 0.993 66 T CA -0.738 61.397 62.100 0.058 0.000 0.966 66 T CB 1.160 70.189 68.868 0.268 0.000 1.047 66 T HN 0.327 nan 8.240 nan 0.000 0.527 67 A N -0.441 122.385 122.820 0.011 0.000 2.257 67 A HA 0.704 5.017 4.320 -0.011 0.000 0.289 67 A C 1.334 179.027 177.584 0.182 0.000 1.095 67 A CA -0.260 51.754 52.037 -0.037 0.000 0.836 67 A CB 0.164 18.868 19.000 -0.492 0.000 1.111 67 A HN 1.151 nan 8.150 nan 0.000 0.497 68 G N -1.385 107.572 108.800 0.260 0.000 2.780 68 G HA2 0.176 4.129 3.960 -0.011 0.000 0.198 68 G HA3 0.176 4.129 3.960 -0.011 0.000 0.198 68 G C 0.278 175.451 174.900 0.456 0.000 1.067 68 G CA -0.167 45.170 45.100 0.395 0.000 0.765 68 G HN 0.729 nan 8.290 nan 0.000 0.581 69 Q N 1.282 121.340 119.800 0.430 0.000 2.247 69 Q HA 0.102 4.435 4.340 -0.011 0.000 0.288 69 Q C 0.664 176.890 176.000 0.376 0.000 1.079 69 Q CA 0.028 56.058 55.803 0.377 0.000 0.932 69 Q CB 0.905 29.867 28.738 0.373 0.000 1.133 69 Q HN 0.371 nan 8.270 nan 0.000 0.377 70 E N 2.592 122.920 120.200 0.213 0.000 2.273 70 E HA -0.270 4.073 4.350 -0.011 0.000 0.198 70 E C 1.279 177.923 176.600 0.073 0.000 1.002 70 E CA 1.551 58.024 56.400 0.122 0.000 0.828 70 E CB -0.275 29.443 29.700 0.029 0.000 0.747 70 E HN 0.625 nan 8.360 nan 0.000 0.491 71 K N 0.111 120.514 120.400 0.005 0.000 2.520 71 K HA -0.152 4.162 4.320 -0.011 0.000 0.197 71 K C 0.673 177.063 176.600 -0.349 0.000 1.044 71 K CA 1.222 57.386 56.287 -0.205 0.000 0.938 71 K CB -0.268 32.033 32.500 -0.331 0.000 0.767 71 K HN 0.169 nan 8.250 nan 0.000 0.481 72 F N 0.411 120.402 119.950 0.068 0.000 2.706 72 F HA 0.325 4.846 4.527 -0.011 0.000 0.308 72 F C 2.290 178.105 175.800 0.025 0.000 1.095 72 F CA -0.132 57.912 58.000 0.073 0.000 1.244 72 F CB 0.210 39.303 39.000 0.155 0.000 1.063 72 F HN 0.112 nan 8.300 nan 0.000 0.582 73 G N 0.959 109.849 108.800 0.150 0.000 2.745 73 G HA2 -0.361 3.592 3.960 -0.011 0.000 0.225 73 G HA3 -0.361 3.592 3.960 -0.011 0.000 0.225 73 G C 1.903 176.791 174.900 -0.021 0.000 1.108 73 G CA 1.406 46.531 45.100 0.042 0.000 0.749 73 G HN 0.505 nan 8.290 nan 0.000 0.625 74 G N 1.389 110.177 108.800 -0.020 0.000 2.705 74 G HA2 -0.108 3.845 3.960 -0.011 0.000 0.214 74 G HA3 -0.108 3.845 3.960 -0.011 0.000 0.214 74 G C 1.812 176.632 174.900 -0.134 0.000 1.321 74 G CA 1.243 46.303 45.100 -0.066 0.000 0.826 74 G HN 0.714 nan 8.290 nan 0.000 0.595 75 L N 0.589 121.732 121.223 -0.133 0.000 2.151 75 L HA -0.112 4.221 4.340 -0.011 0.000 0.215 75 L C 2.130 178.572 176.870 -0.713 0.000 1.084 75 L CA 1.743 56.387 54.840 -0.327 0.000 0.764 75 L CB -0.908 41.014 42.059 -0.227 0.000 0.891 75 L HN 0.313 nan 8.230 nan 0.000 0.435 76 R N 0.260 120.433 120.500 -0.545 0.000 4.874 76 R HA 0.061 4.394 4.340 -0.011 0.000 0.173 76 R C -0.424 175.426 176.300 -0.750 0.000 2.034 76 R CA 0.556 56.330 56.100 -0.544 0.000 1.630 76 R CB -0.396 29.909 30.300 0.008 0.000 1.372 76 R HN 0.340 nan 8.270 nan 0.000 0.843 77 D N -0.384 119.655 120.400 -0.602 0.000 2.186 77 D HA 0.088 4.721 4.640 -0.011 0.000 0.316 77 D C 1.653 177.826 176.300 -0.212 0.000 1.071 77 D CA 0.408 54.126 54.000 -0.470 0.000 0.869 77 D CB 0.436 41.062 40.800 -0.291 0.000 1.623 77 D HN 0.410 nan 8.370 nan 0.000 0.531 78 G N -0.162 108.511 108.800 -0.212 0.000 2.494 78 G HA2 -0.157 3.797 3.960 -0.011 0.000 0.216 78 G HA3 -0.157 3.797 3.960 -0.011 0.000 0.216 78 G C 0.892 175.858 174.900 0.110 0.000 1.140 78 G CA 0.384 45.461 45.100 -0.037 0.000 0.801 78 G HN 0.146 nan 8.290 nan 0.000 0.536 79 Y N 0.246 120.577 120.300 0.053 0.000 2.224 79 Y HA -0.025 4.518 4.550 -0.012 0.000 0.289 79 Y C 2.467 178.306 175.900 -0.102 0.000 1.146 79 Y CA -0.201 57.932 58.100 0.057 0.000 1.182 79 Y CB -0.904 37.750 38.460 0.323 0.000 0.983 79 Y HN 0.222 nan 8.280 nan 0.000 0.524 80 Y N 0.477 120.760 120.300 -0.029 0.000 2.373 80 Y HA -0.013 4.532 4.550 -0.008 0.000 0.293 80 Y C 1.372 177.187 175.900 -0.140 0.000 1.129 80 Y CA -0.820 57.227 58.100 -0.087 0.000 1.226 80 Y CB -1.279 37.176 38.460 -0.007 0.000 1.000 80 Y HN 0.046 nan 8.280 nan 0.000 0.549 81 I N -0.044 120.546 120.570 0.032 0.000 2.880 81 I HA -0.147 4.017 4.170 -0.011 0.000 0.296 81 I C 0.701 176.773 176.117 -0.075 0.000 1.220 81 I CA -0.013 61.279 61.300 -0.013 0.000 1.435 81 I CB 0.210 38.205 38.000 -0.009 0.000 1.339 81 I HN 0.321 nan 8.210 nan 0.000 0.583 82 Q N 2.070 121.852 119.800 -0.030 0.000 2.437 82 Q HA -0.250 4.083 4.340 -0.011 0.000 0.274 82 Q C 0.166 176.135 176.000 -0.051 0.000 1.165 82 Q CA 0.652 56.441 55.803 -0.024 0.000 0.925 82 Q CB -1.587 27.148 28.738 -0.004 0.000 1.327 82 Q HN 0.914 nan 8.270 nan 0.000 0.505 83 A N 0.223 122.994 122.820 -0.082 0.000 2.340 83 A HA 0.311 4.624 4.320 -0.011 0.000 0.268 83 A C 0.772 178.353 177.584 -0.004 0.000 1.100 83 A CA -0.186 51.795 52.037 -0.095 0.000 0.803 83 A CB 0.667 19.571 19.000 -0.161 0.000 1.043 83 A HN 0.390 nan 8.150 nan 0.000 0.488 84 Q N -0.630 119.205 119.800 0.058 0.000 2.281 84 Q HA 0.245 4.578 4.340 -0.011 0.000 0.215 84 Q C -0.317 175.722 176.000 0.064 0.000 0.867 84 Q CA 0.487 56.342 55.803 0.086 0.000 0.940 84 Q CB 0.489 29.333 28.738 0.176 0.000 1.111 84 Q HN 0.956 nan 8.270 nan 0.000 0.513 85 C N -2.844 116.494 119.300 0.063 0.000 3.249 85 C HA 0.882 5.335 4.460 -0.011 0.000 0.358 85 C C -1.374 173.632 174.990 0.027 0.000 1.187 85 C CA -1.261 57.790 59.018 0.056 0.000 1.170 85 C CB 0.753 28.541 27.740 0.081 0.000 1.478 85 C HN 0.176 nan 8.230 nan 0.000 0.508 86 A N 1.408 124.234 122.820 0.011 0.000 2.539 86 A HA 0.904 5.218 4.320 -0.011 0.000 0.296 86 A C -1.332 176.230 177.584 -0.037 0.000 1.073 86 A CA -0.628 51.388 52.037 -0.036 0.000 0.700 86 A CB 1.162 20.103 19.000 -0.098 0.000 1.296 86 A HN 1.128 nan 8.150 nan 0.000 0.405 87 I N 2.247 122.768 120.570 -0.083 0.000 2.359 87 I HA 0.300 4.464 4.170 -0.011 0.000 0.284 87 I C -0.765 175.266 176.117 -0.144 0.000 1.018 87 I CA -0.175 61.050 61.300 -0.125 0.000 1.173 87 I CB 1.082 38.975 38.000 -0.178 0.000 1.326 87 I HN 0.470 nan 8.210 nan 0.000 0.462 88 I N 6.943 127.446 120.570 -0.111 0.000 2.325 88 I HA 0.331 4.494 4.170 -0.011 0.000 0.291 88 I C 0.002 176.012 176.117 -0.180 0.000 1.019 88 I CA 0.019 61.234 61.300 -0.142 0.000 1.302 88 I CB 1.170 39.171 38.000 0.001 0.000 1.401 88 I HN 0.556 nan 8.210 nan 0.000 0.485 89 M N 8.199 127.642 119.600 -0.261 0.000 2.465 89 M HA 0.568 5.042 4.480 -0.011 0.000 0.316 89 M C -1.540 174.681 176.300 -0.131 0.000 1.121 89 M CA -0.619 54.520 55.300 -0.268 0.000 0.934 89 M CB 2.018 34.422 32.600 -0.326 0.000 1.692 89 M HN 0.501 nan 8.290 nan 0.000 0.444 90 F N 1.024 120.911 119.950 -0.105 0.000 2.620 90 F HA 0.494 5.010 4.527 -0.018 0.000 0.320 90 F C 0.200 175.992 175.800 -0.012 0.000 1.069 90 F CA -1.125 56.849 58.000 -0.042 0.000 0.953 90 F CB 0.591 39.581 39.000 -0.017 0.000 1.322 90 F HN 0.592 nan 8.300 nan 0.000 0.479 91 D N 0.400 121.048 120.400 0.413 0.000 2.224 91 D HA -0.099 4.535 4.640 -0.011 0.000 0.205 91 D C 1.869 178.353 176.300 0.307 0.000 0.965 91 D CA 1.728 55.875 54.000 0.246 0.000 0.852 91 D CB 0.455 41.351 40.800 0.160 0.000 0.947 91 D HN 0.591 nan 8.370 nan 0.000 0.494 92 V N -0.133 120.145 119.914 0.608 0.000 0.595 92 V HA -0.361 3.752 4.120 -0.011 0.000 0.063 92 V C 1.687 177.898 176.094 0.195 0.000 2.679 92 V CA 2.446 65.025 62.300 0.464 0.000 3.697 92 V CB -1.188 30.841 31.823 0.344 0.000 1.169 92 V HN 0.285 nan 8.190 nan 0.000 1.121 93 T N -1.608 113.032 114.554 0.144 0.000 3.086 93 T HA 0.246 4.589 4.350 -0.011 0.000 0.250 93 T C 0.556 175.300 174.700 0.074 0.000 1.074 93 T CA 1.251 63.399 62.100 0.081 0.000 0.988 93 T CB -0.019 68.884 68.868 0.059 0.000 0.988 93 T HN 0.641 nan 8.240 nan 0.000 0.530 94 S N 0.596 116.354 115.700 0.098 0.000 2.386 94 S HA 0.291 4.754 4.470 -0.011 0.000 0.152 94 S C 0.962 175.601 174.600 0.065 0.000 1.511 94 S CA -0.778 57.468 58.200 0.076 0.000 1.246 94 S CB -0.013 63.239 63.200 0.086 0.000 1.338 94 S HN 0.249 nan 8.310 nan 0.000 0.409 95 R N 0.986 121.499 120.500 0.021 0.000 2.208 95 R HA -0.193 4.140 4.340 -0.011 0.000 0.262 95 R C 1.919 178.216 176.300 -0.004 0.000 1.166 95 R CA 2.127 58.210 56.100 -0.028 0.000 0.987 95 R CB -1.690 28.573 30.300 -0.061 0.000 0.887 95 R HN 0.481 nan 8.270 nan 0.000 0.459 96 V N 1.093 121.019 119.914 0.021 0.000 2.231 96 V HA -0.362 3.751 4.120 -0.011 0.000 0.250 96 V C 2.575 178.699 176.094 0.051 0.000 1.058 96 V CA 2.593 64.913 62.300 0.034 0.000 1.022 96 V CB -1.432 30.421 31.823 0.051 0.000 0.640 96 V HN 0.721 nan 8.190 nan 0.000 0.445 97 T N -1.253 113.352 114.554 0.084 0.000 2.592 97 T HA -0.424 3.919 4.350 -0.011 0.000 0.267 97 T C 1.816 176.530 174.700 0.024 0.000 1.060 97 T CA 2.516 64.694 62.100 0.130 0.000 1.167 97 T CB -0.941 68.051 68.868 0.206 0.000 0.863 97 T HN 0.479 nan 8.240 nan 0.000 0.431 98 Y N 2.454 122.555 120.300 -0.332 0.000 2.151 98 Y HA -0.116 4.424 4.550 -0.017 0.000 0.284 98 Y C 2.683 178.382 175.900 -0.336 0.000 1.166 98 Y CA 1.846 59.540 58.100 -0.676 0.000 1.163 98 Y CB -0.547 37.368 38.460 -0.908 0.000 0.974 98 Y HN 0.244 nan 8.280 nan 0.000 0.511 99 K N -0.077 120.368 120.400 0.074 0.000 2.044 99 K HA -0.259 4.054 4.320 -0.011 0.000 0.210 99 K C 1.623 178.188 176.600 -0.059 0.000 1.049 99 K CA 2.112 58.422 56.287 0.039 0.000 0.927 99 K CB -0.231 32.276 32.500 0.012 0.000 0.713 99 K HN 0.406 nan 8.250 nan 0.000 0.443 100 N N 0.027 118.706 118.700 -0.034 0.000 2.309 100 N HA -0.110 4.624 4.740 -0.011 0.000 0.182 100 N C 1.520 177.004 175.510 -0.044 0.000 1.018 100 N CA 0.764 53.786 53.050 -0.046 0.000 0.876 100 N CB -0.142 38.366 38.487 0.035 0.000 0.972 100 N HN -0.069 nan 8.380 nan 0.000 0.434 101 V N 1.766 121.641 119.914 -0.065 0.000 2.242 101 V HA -0.298 3.815 4.120 -0.011 0.000 0.257 101 V C -0.632 175.290 176.094 -0.286 0.000 1.073 101 V CA 2.252 64.482 62.300 -0.116 0.000 1.058 101 V CB -1.527 29.979 31.823 -0.529 0.000 0.664 101 V HN 0.288 nan 8.190 nan 0.000 0.451 102 P HA -0.137 nan 4.420 nan 0.000 0.218 102 P C 1.288 178.519 177.300 -0.114 0.000 1.146 102 P CA 1.525 64.227 63.100 -0.663 0.000 0.820 102 P CB -0.175 31.220 31.700 -0.509 0.000 0.778 103 N N -1.444 117.180 118.700 -0.126 0.000 2.039 103 N HA -0.160 4.574 4.740 -0.011 0.000 0.193 103 N C 1.683 177.177 175.510 -0.026 0.000 1.044 103 N CA 1.351 54.317 53.050 -0.140 0.000 0.847 103 N CB -1.005 37.273 38.487 -0.349 0.000 1.030 103 N HN 0.304 nan 8.380 nan 0.000 0.422 104 W N 1.106 122.435 121.300 0.049 0.000 2.317 104 W HA -0.188 4.464 4.660 -0.013 0.000 0.318 104 W C 2.520 179.120 176.519 0.135 0.000 1.227 104 W CA 1.420 58.830 57.345 0.108 0.000 1.269 104 W CB -1.141 28.377 29.460 0.097 0.000 1.155 104 W HN 0.378 nan 8.180 nan 0.000 0.484 105 H N 0.574 119.847 119.070 0.339 0.000 2.437 105 H HA -0.242 4.310 4.556 -0.008 0.000 0.296 105 H C 2.296 177.769 175.328 0.243 0.000 1.121 105 H CA 2.558 58.792 56.048 0.309 0.000 1.255 105 H CB -0.205 29.856 29.762 0.498 0.000 1.366 105 H HN 0.082 nan 8.280 nan 0.000 0.512 106 R N -0.089 120.506 120.500 0.159 0.000 2.057 106 R HA -0.105 4.228 4.340 -0.011 0.000 0.229 106 R C 1.590 177.933 176.300 0.072 0.000 1.136 106 R CA 1.611 57.753 56.100 0.070 0.000 0.952 106 R CB -0.093 30.264 30.300 0.095 0.000 0.848 106 R HN 0.337 nan 8.270 nan 0.000 0.430 107 D N 0.910 121.398 120.400 0.147 0.000 2.172 107 D HA -0.199 4.434 4.640 -0.011 0.000 0.196 107 D C 1.939 178.443 176.300 0.341 0.000 0.999 107 D CA 1.232 55.372 54.000 0.233 0.000 0.856 107 D CB -0.151 40.856 40.800 0.346 0.000 0.934 107 D HN 0.276 nan 8.370 nan 0.000 0.453 108 L N 0.292 121.662 121.223 0.245 0.000 1.973 108 L HA -0.119 4.214 4.340 -0.011 0.000 0.208 108 L C 2.351 179.241 176.870 0.032 0.000 1.073 108 L CA 0.947 55.835 54.840 0.079 0.000 0.746 108 L CB -0.707 41.321 42.059 -0.052 0.000 0.891 108 L HN 0.023 nan 8.230 nan 0.000 0.433 109 V N -2.503 117.367 119.914 -0.072 0.000 3.440 109 V HA -0.134 3.980 4.120 -0.011 0.000 0.274 109 V C 2.258 178.351 176.094 -0.002 0.000 1.207 109 V CA 1.037 63.293 62.300 -0.072 0.000 1.183 109 V CB -1.051 30.669 31.823 -0.172 0.000 0.837 109 V HN 0.407 nan 8.190 nan 0.000 0.532 110 R N 0.953 121.480 120.500 0.045 0.000 2.048 110 R HA 0.010 4.343 4.340 -0.011 0.000 0.221 110 R C 2.324 178.658 176.300 0.057 0.000 1.174 110 R CA 1.773 57.904 56.100 0.051 0.000 0.971 110 R CB -0.137 30.202 30.300 0.065 0.000 0.863 110 R HN 0.623 nan 8.270 nan 0.000 0.439 111 V N -0.483 119.490 119.914 0.097 0.000 2.488 111 V HA -0.001 4.113 4.120 -0.011 0.000 0.246 111 V C 1.123 177.256 176.094 0.065 0.000 1.046 111 V CA 0.722 63.075 62.300 0.088 0.000 1.053 111 V CB -0.675 31.235 31.823 0.145 0.000 0.679 111 V HN 0.448 nan 8.190 nan 0.000 0.458 112 C N 2.177 121.514 119.300 0.060 0.000 2.801 112 C HA 0.685 5.138 4.460 -0.011 0.000 0.296 112 C C 0.304 175.303 174.990 0.015 0.000 1.054 112 C CA -1.185 57.852 59.018 0.030 0.000 1.442 112 C CB -0.244 27.507 27.740 0.018 0.000 1.860 112 C HN 0.699 nan 8.230 nan 0.000 0.459 113 E N 2.930 123.140 120.200 0.016 0.000 2.494 113 E HA -0.049 4.294 4.350 -0.011 0.000 0.262 113 E C 0.833 177.442 176.600 0.015 0.000 1.294 113 E CA 1.166 57.572 56.400 0.011 0.000 1.062 113 E CB 0.132 29.842 29.700 0.017 0.000 0.982 113 E HN 0.973 nan 8.360 nan 0.000 0.495 114 N N 0.019 118.734 118.700 0.024 0.000 1.073 114 N HA -0.368 4.366 4.740 -0.011 0.000 0.127 114 N C 0.112 175.649 175.510 0.046 0.000 0.605 114 N CA 1.974 55.050 53.050 0.042 0.000 0.860 114 N CB -1.202 37.308 38.487 0.039 0.000 1.302 114 N HN 0.868 nan 8.380 nan 0.000 0.586 115 I N -2.666 117.931 120.570 0.045 0.000 8.811 115 I HA -0.174 3.990 4.170 -0.011 0.000 0.126 115 I C -2.362 173.806 176.117 0.085 0.000 1.861 115 I CA 0.126 61.454 61.300 0.046 0.000 2.041 115 I CB -0.728 37.289 38.000 0.028 0.000 3.897 115 I HN 0.711 nan 8.210 nan 0.000 0.170 116 P HA 0.308 nan 4.420 nan 0.000 0.265 116 P C -0.834 176.609 177.300 0.239 0.000 1.193 116 P CA 0.522 63.742 63.100 0.200 0.000 0.765 116 P CB 0.536 32.280 31.700 0.073 0.000 0.823 117 I N 2.218 122.978 120.570 0.317 0.000 2.607 117 I HA 0.323 4.486 4.170 -0.011 0.000 0.290 117 I C -0.313 175.872 176.117 0.114 0.000 1.129 117 I CA -1.224 60.188 61.300 0.188 0.000 1.042 117 I CB 2.554 40.649 38.000 0.158 0.000 1.242 117 I HN 0.002 nan 8.210 nan 0.000 0.421 118 V N 5.738 125.678 119.914 0.042 0.000 2.513 118 V HA 0.440 4.553 4.120 -0.011 0.000 0.299 118 V C -0.585 175.469 176.094 -0.066 0.000 1.035 118 V CA -0.716 61.536 62.300 -0.080 0.000 0.889 118 V CB 2.256 34.051 31.823 -0.046 0.000 0.988 118 V HN 0.421 nan 8.190 nan 0.000 0.440 119 L N 5.634 126.825 121.223 -0.052 0.000 2.296 119 L HA 0.666 4.999 4.340 -0.011 0.000 0.286 119 L C -0.590 176.228 176.870 -0.086 0.000 1.023 119 L CA 0.080 54.946 54.840 0.044 0.000 0.812 119 L CB 0.917 43.125 42.059 0.249 0.000 1.223 119 L HN 0.761 nan 8.230 nan 0.000 0.421 120 C N 3.464 122.609 119.300 -0.259 0.000 2.408 120 C HA 0.753 5.206 4.460 -0.011 0.000 0.321 120 C C 0.702 175.256 174.990 -0.726 0.000 1.245 120 C CA -0.870 57.853 59.018 -0.491 0.000 1.523 120 C CB 1.049 28.471 27.740 -0.530 0.000 2.178 120 C HN 0.992 nan 8.230 nan 0.000 0.488 121 G N 2.772 111.176 108.800 -0.659 0.000 2.741 121 G HA2 0.348 4.301 3.960 -0.011 0.000 0.336 121 G HA3 0.348 4.301 3.960 -0.011 0.000 0.336 121 G C -0.328 174.323 174.900 -0.415 0.000 1.022 121 G CA -0.029 44.573 45.100 -0.831 0.000 1.193 121 G HN 0.769 nan 8.290 nan 0.000 0.455 122 N N 1.323 119.786 118.700 -0.395 0.000 2.381 122 N HA 0.219 4.952 4.740 -0.011 0.000 0.254 122 N C 1.025 176.467 175.510 -0.113 0.000 1.264 122 N CA -0.215 52.693 53.050 -0.237 0.000 0.942 122 N CB 0.400 38.744 38.487 -0.239 0.000 1.190 122 N HN 0.469 nan 8.380 nan 0.000 0.495 123 K N -1.243 119.117 120.400 -0.066 0.000 3.512 123 K HA -0.141 4.173 4.320 -0.011 0.000 0.309 123 K C 0.759 177.322 176.600 -0.060 0.000 1.350 123 K CA 0.852 57.124 56.287 -0.025 0.000 0.960 123 K CB -2.535 29.971 32.500 0.010 0.000 1.290 123 K HN 0.484 nan 8.250 nan 0.000 0.454 124 V N -0.126 119.715 119.914 -0.121 0.000 3.398 124 V HA -0.191 3.922 4.120 -0.011 0.000 0.275 124 V C 1.846 177.828 176.094 -0.186 0.000 1.207 124 V CA 2.129 64.329 62.300 -0.167 0.000 1.189 124 V CB -0.535 31.115 31.823 -0.290 0.000 0.838 124 V HN 0.361 nan 8.190 nan 0.000 0.546 125 D N 0.461 120.778 120.400 -0.137 0.000 2.305 125 D HA 0.011 4.644 4.640 -0.011 0.000 0.206 125 D C 0.889 177.144 176.300 -0.075 0.000 0.974 125 D CA 0.039 53.968 54.000 -0.119 0.000 0.871 125 D CB 0.026 40.761 40.800 -0.108 0.000 0.947 125 D HN 0.573 nan 8.370 nan 0.000 0.516 126 I N 1.697 122.237 120.570 -0.049 0.000 2.496 126 I HA -0.015 4.149 4.170 -0.011 0.000 0.285 126 I C 1.476 177.577 176.117 -0.026 0.000 1.080 126 I CA -0.739 60.546 61.300 -0.025 0.000 1.404 126 I CB 1.276 39.275 38.000 -0.001 0.000 1.403 126 I HN -0.269 nan 8.210 nan 0.000 0.539 127 K N 4.023 124.411 120.400 -0.020 0.000 1.991 127 K HA -0.158 4.156 4.320 -0.011 0.000 0.212 127 K C 0.473 177.067 176.600 -0.011 0.000 1.049 127 K CA 1.587 57.863 56.287 -0.018 0.000 0.932 127 K CB -0.616 31.877 32.500 -0.013 0.000 0.717 127 K HN 0.605 nan 8.250 nan 0.000 0.441 128 D N 1.792 122.189 120.400 -0.004 0.000 2.892 128 D HA -0.029 4.604 4.640 -0.011 0.000 0.229 128 D C 0.299 176.601 176.300 0.002 0.000 1.124 128 D CA 0.183 54.183 54.000 -0.000 0.000 1.060 128 D CB -0.615 40.188 40.800 0.005 0.000 1.182 128 D HN 0.063 nan 8.370 nan 0.000 0.439 129 R N 1.316 121.815 120.500 -0.002 0.000 2.623 129 R HA -0.007 4.326 4.340 -0.011 0.000 0.271 129 R C 0.752 177.054 176.300 0.004 0.000 1.043 129 R CA 0.285 56.388 56.100 0.005 0.000 1.083 129 R CB 0.580 30.879 30.300 -0.002 0.000 0.974 129 R HN -0.035 nan 8.270 nan 0.000 0.436 130 K N 2.663 123.070 120.400 0.012 0.000 2.380 130 K HA 0.100 4.414 4.320 -0.011 0.000 0.200 130 K C 0.194 176.778 176.600 -0.027 0.000 1.201 130 K CA 0.393 56.677 56.287 -0.005 0.000 0.916 130 K CB 0.361 32.862 32.500 0.001 0.000 1.187 130 K HN 0.357 nan 8.250 nan 0.000 0.498 131 V N 4.998 124.908 119.914 -0.007 0.000 2.229 131 V HA 0.069 4.182 4.120 -0.011 0.000 0.245 131 V C 0.461 176.534 176.094 -0.036 0.000 1.243 131 V CA -0.394 61.870 62.300 -0.060 0.000 1.176 131 V CB -0.438 31.382 31.823 -0.006 0.000 1.323 131 V HN 0.078 nan 8.190 nan 0.000 0.499 132 K N 2.297 122.657 120.400 -0.067 0.000 2.508 132 K HA 0.080 4.393 4.320 -0.011 0.000 0.273 132 K C 1.546 178.121 176.600 -0.043 0.000 0.964 132 K CA 0.669 56.928 56.287 -0.046 0.000 0.948 132 K CB 0.540 33.006 32.500 -0.057 0.000 0.917 132 K HN 0.524 nan 8.250 nan 0.000 0.512 133 A N 3.714 126.527 122.820 -0.013 0.000 1.849 133 A HA -0.257 4.056 4.320 -0.011 0.000 0.217 133 A C 1.770 179.340 177.584 -0.022 0.000 1.202 133 A CA 2.528 54.565 52.037 0.001 0.000 0.629 133 A CB -0.582 18.430 19.000 0.019 0.000 0.834 133 A HN 0.810 nan 8.150 nan 0.000 0.447 134 K N -0.091 120.294 120.400 -0.025 0.000 2.442 134 K HA -0.052 4.262 4.320 -0.011 0.000 0.199 134 K C 1.720 178.282 176.600 -0.063 0.000 1.044 134 K CA 1.543 57.813 56.287 -0.029 0.000 0.941 134 K CB -0.320 32.163 32.500 -0.028 0.000 0.759 134 K HN 0.300 nan 8.250 nan 0.000 0.472 135 S N 1.153 116.784 115.700 -0.114 0.000 2.371 135 S HA 0.042 4.505 4.470 -0.011 0.000 0.224 135 S C 0.891 175.336 174.600 -0.257 0.000 1.029 135 S CA 0.245 58.310 58.200 -0.225 0.000 0.978 135 S CB -0.140 62.866 63.200 -0.322 0.000 0.833 135 S HN 0.226 nan 8.310 nan 0.000 0.466 136 I N 2.605 123.088 120.570 -0.146 0.000 2.741 136 I HA 0.014 4.178 4.170 -0.011 0.000 0.288 136 I C 0.757 177.021 176.117 0.245 0.000 1.192 136 I CA 0.653 62.005 61.300 0.086 0.000 1.426 136 I CB 0.007 37.935 38.000 -0.121 0.000 1.367 136 I HN 0.057 nan 8.210 nan 0.000 0.563 137 V N 5.706 125.843 119.914 0.371 0.000 3.110 137 V HA -0.088 4.026 4.120 -0.011 0.000 0.233 137 V C 1.350 177.484 176.094 0.066 0.000 1.550 137 V CA -0.027 62.353 62.300 0.133 0.000 1.186 137 V CB -0.444 31.419 31.823 0.066 0.000 1.052 137 V HN 0.591 nan 8.190 nan 0.000 0.452 138 F N 3.282 123.307 119.950 0.124 0.000 2.085 138 F HA -0.318 4.211 4.527 0.003 0.000 0.299 138 F C 2.752 178.498 175.800 -0.090 0.000 1.096 138 F CA 2.781 60.769 58.000 -0.021 0.000 1.227 138 F CB -0.426 38.520 39.000 -0.089 0.000 0.983 138 F HN 0.561 nan 8.300 nan 0.000 0.482 139 H N -0.077 118.937 119.070 -0.093 0.000 2.422 139 H HA -0.132 4.404 4.556 -0.034 0.000 0.298 139 H C 2.163 177.354 175.328 -0.228 0.000 1.098 139 H CA 1.813 57.749 56.048 -0.187 0.000 1.315 139 H CB -1.010 28.709 29.762 -0.071 0.000 1.382 139 H HN 0.338 nan 8.280 nan 0.000 0.523 140 R N 1.108 121.079 120.500 -0.882 0.000 2.062 140 R HA -0.035 4.298 4.340 -0.011 0.000 0.226 140 R C 2.647 178.727 176.300 -0.368 0.000 1.125 140 R CA 1.490 57.236 56.100 -0.589 0.000 0.966 140 R CB -0.099 29.865 30.300 -0.560 0.000 0.861 140 R HN 0.515 nan 8.270 nan 0.000 0.433 141 K N 0.468 120.656 120.400 -0.353 0.000 2.283 141 K HA -0.053 4.260 4.320 -0.011 0.000 0.202 141 K C 1.457 177.828 176.600 -0.380 0.000 1.048 141 K CA 1.290 57.407 56.287 -0.283 0.000 0.948 141 K CB 0.145 32.530 32.500 -0.191 0.000 0.742 141 K HN -0.142 nan 8.250 nan 0.000 0.458 142 K N 0.928 120.961 120.400 -0.612 0.000 2.358 142 K HA 0.145 4.459 4.320 -0.011 0.000 0.197 142 K C -0.614 175.763 176.600 -0.371 0.000 1.025 142 K CA -0.066 55.812 56.287 -0.682 0.000 1.104 142 K CB 0.322 31.922 32.500 -1.500 0.000 0.855 142 K HN 0.245 nan 8.250 nan 0.000 0.531 143 N N 1.054 119.585 118.700 -0.281 0.000 2.726 143 N HA -0.211 4.523 4.740 -0.011 0.000 0.253 143 N C -1.262 174.186 175.510 -0.104 0.000 1.059 143 N CA 0.762 53.724 53.050 -0.146 0.000 0.701 143 N CB -1.443 37.001 38.487 -0.072 0.000 0.899 143 N HN 0.170 nan 8.380 nan 0.000 0.548 144 L N 0.306 121.442 121.223 -0.145 0.000 2.385 144 L HA 0.319 4.652 4.340 -0.011 0.000 0.273 144 L C 0.638 177.384 176.870 -0.207 0.000 0.990 144 L CA -0.928 53.837 54.840 -0.124 0.000 0.821 144 L CB 1.969 43.984 42.059 -0.073 0.000 1.279 144 L HN 0.020 nan 8.230 nan 0.000 0.412 145 Q N 2.353 121.831 119.800 -0.537 0.000 2.274 145 Q HA 0.071 4.404 4.340 -0.011 0.000 0.280 145 Q C -1.506 174.164 176.000 -0.550 0.000 1.047 145 Q CA 0.739 56.031 55.803 -0.852 0.000 0.907 145 Q CB 0.397 27.895 28.738 -2.067 0.000 1.171 145 Q HN 0.382 nan 8.270 nan 0.000 0.381 146 Y N 4.167 124.075 120.300 -0.654 0.000 2.524 146 Y HA 0.632 5.163 4.550 -0.032 0.000 0.344 146 Y C -1.740 173.742 175.900 -0.696 0.000 1.012 146 Y CA -0.971 56.810 58.100 -0.531 0.000 1.068 146 Y CB 1.283 39.403 38.460 -0.566 0.000 1.249 146 Y HN 0.688 nan 8.280 nan 0.000 0.468 147 Y N 1.611 120.998 120.300 -1.522 0.000 2.558 147 Y HA 0.263 4.831 4.550 0.030 0.000 0.333 147 Y C -1.108 174.109 175.900 -1.137 0.000 1.125 147 Y CA -1.372 56.124 58.100 -1.008 0.000 1.039 147 Y CB 1.496 39.653 38.460 -0.505 0.000 1.331 147 Y HN 0.529 nan 8.280 nan 0.000 0.456 148 D N 2.384 122.572 120.400 -0.354 0.000 2.304 148 D HA 0.517 5.150 4.640 -0.011 0.000 0.250 148 D C -0.438 175.834 176.300 -0.048 0.000 1.107 148 D CA 0.257 54.142 54.000 -0.192 0.000 0.885 148 D CB 0.752 41.514 40.800 -0.064 0.000 1.192 148 D HN 0.217 nan 8.370 nan 0.000 0.436 149 I N 0.054 120.537 120.570 -0.145 0.000 3.206 149 I HA 0.519 4.682 4.170 -0.011 0.000 0.313 149 I C -0.090 175.995 176.117 -0.054 0.000 1.103 149 I CA -0.900 60.374 61.300 -0.042 0.000 0.985 149 I CB 1.512 39.370 38.000 -0.237 0.000 1.240 149 I HN 0.289 nan 8.210 nan 0.000 0.464 150 S N 0.604 116.337 115.700 0.055 0.000 2.769 150 S HA 0.398 4.861 4.470 -0.011 0.000 0.150 150 S C 0.550 175.231 174.600 0.136 0.000 1.034 150 S CA 0.109 58.329 58.200 0.033 0.000 1.096 150 S CB 0.036 63.209 63.200 -0.045 0.000 1.567 150 S HN 0.788 nan 8.310 nan 0.000 0.435 151 A N 2.598 125.577 122.820 0.266 0.000 2.255 151 A HA -0.120 4.193 4.320 -0.011 0.000 0.218 151 A C 1.860 179.661 177.584 0.362 0.000 1.175 151 A CA 1.867 54.188 52.037 0.473 0.000 0.682 151 A CB -0.360 18.970 19.000 0.550 0.000 0.784 151 A HN 0.697 nan 8.150 nan 0.000 0.482 152 K N -0.471 119.949 120.400 0.032 0.000 2.323 152 K HA 0.014 4.327 4.320 -0.011 0.000 0.197 152 K C 1.334 177.724 176.600 -0.349 0.000 1.043 152 K CA 1.044 56.977 56.287 -0.589 0.000 0.997 152 K CB 0.144 32.196 32.500 -0.746 0.000 0.807 152 K HN 0.540 nan 8.250 nan 0.000 0.497 153 S N -0.475 115.127 115.700 -0.163 0.000 2.730 153 S HA 0.166 4.629 4.470 -0.011 0.000 0.244 153 S C 0.108 174.589 174.600 -0.198 0.000 1.022 153 S CA -0.430 57.685 58.200 -0.142 0.000 1.014 153 S CB 0.054 63.207 63.200 -0.078 0.000 0.963 153 S HN 0.310 nan 8.310 nan 0.000 0.540 154 N N 0.130 118.665 118.700 -0.275 0.000 2.895 154 N HA -0.257 4.476 4.740 -0.011 0.000 0.237 154 N C -0.145 174.897 175.510 -0.780 0.000 0.934 154 N CA 1.308 53.779 53.050 -0.964 0.000 0.984 154 N CB -1.813 35.939 38.487 -1.225 0.000 1.089 154 N HN 0.712 nan 8.380 nan 0.000 0.604 155 Y N 2.997 123.070 120.300 -0.379 0.000 2.910 155 Y HA -0.179 4.362 4.550 -0.016 0.000 0.358 155 Y C 1.275 177.096 175.900 -0.132 0.000 1.293 155 Y CA 1.424 59.392 58.100 -0.220 0.000 1.630 155 Y CB -0.836 37.543 38.460 -0.136 0.000 1.178 155 Y HN 0.200 nan 8.280 nan 0.000 0.550 156 N N 3.112 121.623 118.700 -0.316 0.000 2.809 156 N HA -0.325 4.408 4.740 -0.011 0.000 0.244 156 N C 0.675 176.283 175.510 0.162 0.000 1.018 156 N CA 0.688 53.656 53.050 -0.137 0.000 0.917 156 N CB -1.049 37.385 38.487 -0.087 0.000 1.130 156 N HN 0.674 nan 8.380 nan 0.000 0.591 157 F N 1.353 121.391 119.950 0.147 0.000 2.605 157 F HA -0.025 4.493 4.527 -0.015 0.000 0.296 157 F C 1.454 177.580 175.800 0.544 0.000 1.146 157 F CA 1.185 59.453 58.000 0.446 0.000 1.478 157 F CB -0.690 38.742 39.000 0.721 0.000 1.107 157 F HN 0.088 nan 8.300 nan 0.000 0.600 158 E N 0.739 121.310 120.200 0.618 0.000 2.290 158 E HA 0.041 4.384 4.350 -0.011 0.000 0.197 158 E C 1.788 178.399 176.600 0.018 0.000 0.948 158 E CA 0.253 56.844 56.400 0.319 0.000 0.895 158 E CB -0.413 29.396 29.700 0.182 0.000 0.865 158 E HN 0.231 nan 8.360 nan 0.000 0.486 159 K N 0.978 121.251 120.400 -0.211 0.000 2.127 159 K HA -0.137 4.176 4.320 -0.011 0.000 0.208 159 K C -0.804 175.438 176.600 -0.597 0.000 1.047 159 K CA 1.772 57.713 56.287 -0.576 0.000 0.927 159 K CB -1.278 30.575 32.500 -1.080 0.000 0.716 159 K HN 0.192 nan 8.250 nan 0.000 0.450 160 P HA -0.145 nan 4.420 nan 0.000 0.214 160 P C 1.174 178.372 177.300 -0.171 0.000 1.163 160 P CA 1.334 64.225 63.100 -0.347 0.000 0.883 160 P CB -0.075 31.348 31.700 -0.460 0.000 0.788 161 F N -1.064 118.883 119.950 -0.004 0.000 2.102 161 F HA -0.118 4.405 4.527 -0.007 0.000 0.298 161 F C 2.280 178.241 175.800 0.268 0.000 1.105 161 F CA 0.870 58.908 58.000 0.064 0.000 1.239 161 F CB -1.679 37.362 39.000 0.067 0.000 0.991 161 F HN -0.160 nan 8.300 nan 0.000 0.474 162 L N -0.302 121.024 121.223 0.171 0.000 1.990 162 L HA -0.246 4.088 4.340 -0.011 0.000 0.213 162 L C 2.156 179.042 176.870 0.027 0.000 1.072 162 L CA 1.801 56.480 54.840 -0.267 0.000 0.755 162 L CB -1.482 40.027 42.059 -0.917 0.000 0.889 162 L HN 0.358 nan 8.230 nan 0.000 0.432 163 W N 0.087 121.342 121.300 -0.075 0.000 2.302 163 W HA -0.291 4.359 4.660 -0.016 0.000 0.320 163 W C 2.411 178.973 176.519 0.071 0.000 1.241 163 W CA 2.717 60.082 57.345 0.033 0.000 1.264 163 W CB -0.522 29.023 29.460 0.140 0.000 1.154 163 W HN 0.207 nan 8.180 nan 0.000 0.483 164 L N 0.233 121.546 121.223 0.149 0.000 1.994 164 L HA -0.225 4.108 4.340 -0.011 0.000 0.208 164 L C 2.825 179.677 176.870 -0.028 0.000 1.071 164 L CA 1.667 56.509 54.840 0.004 0.000 0.745 164 L CB -1.668 40.511 42.059 0.200 0.000 0.892 164 L HN 0.108 nan 8.230 nan 0.000 0.431 165 A N 0.497 123.471 122.820 0.257 0.000 1.882 165 A HA -0.334 3.979 4.320 -0.011 0.000 0.220 165 A C 2.338 179.914 177.584 -0.014 0.000 1.253 165 A CA 2.570 54.729 52.037 0.204 0.000 0.664 165 A CB -0.868 18.402 19.000 0.449 0.000 0.838 165 A HN 0.395 nan 8.150 nan 0.000 0.460 166 R N -0.824 119.649 120.500 -0.045 0.000 2.136 166 R HA -0.204 4.129 4.340 -0.011 0.000 0.242 166 R C 2.221 178.394 176.300 -0.211 0.000 1.131 166 R CA 1.689 57.715 56.100 -0.123 0.000 0.937 166 R CB -0.533 29.659 30.300 -0.180 0.000 0.863 166 R HN 0.414 nan 8.270 nan 0.000 0.435 167 K N 0.666 120.837 120.400 -0.382 0.000 2.044 167 K HA -0.118 4.196 4.320 -0.011 0.000 0.210 167 K C 2.198 178.646 176.600 -0.253 0.000 1.049 167 K CA 1.064 57.120 56.287 -0.385 0.000 0.927 167 K CB -0.463 31.677 32.500 -0.601 0.000 0.713 167 K HN 0.160 nan 8.250 nan 0.000 0.443 168 L N 1.018 122.065 121.223 -0.294 0.000 1.976 168 L HA -0.182 4.151 4.340 -0.011 0.000 0.209 168 L C 2.505 179.300 176.870 -0.126 0.000 1.071 168 L CA 1.496 56.130 54.840 -0.342 0.000 0.746 168 L CB -1.086 40.392 42.059 -0.970 0.000 0.890 168 L HN 0.095 nan 8.230 nan 0.000 0.432 169 I N -0.549 119.990 120.570 -0.053 0.000 2.090 169 I HA -0.156 4.007 4.170 -0.011 0.000 0.236 169 I C 1.846 177.969 176.117 0.011 0.000 1.064 169 I CA 1.960 63.291 61.300 0.052 0.000 1.324 169 I CB -1.216 36.829 38.000 0.075 0.000 1.044 169 I HN 0.507 nan 8.210 nan 0.000 0.399 170 G N 0.110 108.897 108.800 -0.023 0.000 2.370 170 G HA2 -0.165 3.788 3.960 -0.011 0.000 0.174 170 G HA3 -0.165 3.788 3.960 -0.011 0.000 0.174 170 G C -0.053 174.834 174.900 -0.021 0.000 1.002 170 G CA 0.073 45.157 45.100 -0.026 0.000 0.730 170 G HN 0.371 nan 8.290 nan 0.000 0.497 171 D N 1.195 121.588 120.400 -0.011 0.000 2.479 171 D HA 0.564 5.197 4.640 -0.011 0.000 0.218 171 D C -0.784 175.508 176.300 -0.013 0.000 1.131 171 D CA -2.167 51.833 54.000 -0.001 0.000 0.916 171 D CB 1.380 42.193 40.800 0.021 0.000 1.022 171 D HN 0.046 nan 8.370 nan 0.000 0.515 172 P HA -0.109 nan 4.420 nan 0.000 0.221 172 P C -0.093 177.202 177.300 -0.009 0.000 1.141 172 P CA 1.005 64.088 63.100 -0.028 0.000 0.794 172 P CB 0.226 31.917 31.700 -0.015 0.000 0.764 173 N N -2.117 116.585 118.700 0.004 0.000 2.184 173 N HA 0.105 4.838 4.740 -0.011 0.000 0.206 173 N C 0.421 175.948 175.510 0.027 0.000 1.151 173 N CA -0.259 52.799 53.050 0.014 0.000 0.878 173 N CB -0.154 38.343 38.487 0.017 0.000 1.014 173 N HN 0.112 nan 8.380 nan 0.000 0.512 174 L N 1.860 123.105 121.223 0.037 0.000 2.554 174 L HA -0.036 4.297 4.340 -0.011 0.000 0.293 174 L C 0.150 177.074 176.870 0.091 0.000 1.252 174 L CA 0.563 55.449 54.840 0.077 0.000 0.862 174 L CB 0.387 42.505 42.059 0.098 0.000 1.113 174 L HN 0.370 nan 8.230 nan 0.000 0.510 175 E N 3.068 123.359 120.200 0.151 0.000 2.372 175 E HA 0.349 4.692 4.350 -0.011 0.000 0.279 175 E C -1.555 175.263 176.600 0.363 0.000 0.946 175 E CA -0.958 55.539 56.400 0.162 0.000 0.769 175 E CB 1.013 30.759 29.700 0.077 0.000 1.230 175 E HN 0.224 nan 8.360 nan 0.000 0.442 176 F N 1.420 121.389 119.950 0.031 0.000 2.443 176 F HA 0.355 4.880 4.527 -0.004 0.000 0.353 176 F C 0.449 176.282 175.800 0.054 0.000 1.101 176 F CA -1.097 56.931 58.000 0.046 0.000 1.226 176 F CB 1.495 40.496 39.000 0.002 0.000 1.140 176 F HN 0.399 nan 8.300 nan 0.000 0.557 177 V N 0.663 120.725 119.914 0.246 0.000 2.555 177 V HA 0.780 4.894 4.120 -0.011 0.000 0.283 177 V C 0.124 176.284 176.094 0.109 0.000 1.020 177 V CA -0.920 61.470 62.300 0.151 0.000 0.883 177 V CB 0.138 32.028 31.823 0.112 0.000 1.030 177 V HN 1.289 nan 8.190 nan 0.000 0.448 178 A N 4.628 127.505 122.820 0.095 0.000 5.754 178 A HA -0.100 4.213 4.320 -0.011 0.000 0.334 178 A C 0.229 177.824 177.584 0.018 0.000 1.792 178 A CA 2.093 54.160 52.037 0.050 0.000 0.815 178 A CB -0.810 18.197 19.000 0.012 0.000 1.351 178 A HN 2.558 nan 8.150 nan 0.000 0.418 179 M N -1.437 118.104 119.600 -0.098 0.000 2.319 179 M HA 0.484 4.957 4.480 -0.011 0.000 0.265 179 M C -3.022 173.092 176.300 -0.310 0.000 1.038 179 M CA -1.203 53.882 55.300 -0.359 0.000 0.946 179 M CB 1.617 34.032 32.600 -0.308 0.000 1.984 179 M HN 0.470 nan 8.290 nan 0.000 0.482 180 P HA 0.071 nan 4.420 nan 0.000 0.256 180 P C -0.524 176.677 177.300 -0.165 0.000 1.173 180 P CA 0.392 63.370 63.100 -0.204 0.000 0.768 180 P CB 0.445 32.030 31.700 -0.191 0.000 0.758 181 A N 4.891 127.649 122.820 -0.104 0.000 3.135 181 A HA 0.175 4.489 4.320 -0.011 0.000 0.253 181 A C 0.334 177.884 177.584 -0.057 0.000 1.638 181 A CA -0.376 51.616 52.037 -0.075 0.000 1.295 181 A CB -1.074 17.894 19.000 -0.053 0.000 1.106 181 A HN 0.409 nan 8.150 nan 0.000 0.648 182 L N 0.268 121.454 121.223 -0.062 0.000 2.586 182 L HA -0.006 4.328 4.340 -0.011 0.000 0.307 182 L C 1.231 178.080 176.870 -0.034 0.000 1.274 182 L CA 0.959 55.771 54.840 -0.046 0.000 0.857 182 L CB -0.238 41.794 42.059 -0.045 0.000 1.099 182 L HN 0.577 nan 8.230 nan 0.000 0.525 183 A N 4.501 127.304 122.820 -0.028 0.000 2.488 183 A HA 0.507 4.820 4.320 -0.011 0.000 0.249 183 A C -1.615 175.957 177.584 -0.020 0.000 1.083 183 A CA -0.894 51.130 52.037 -0.022 0.000 0.768 183 A CB -0.879 18.110 19.000 -0.018 0.000 1.017 183 A HN 0.690 nan 8.150 nan 0.000 0.496 184 P HA 0.544 nan 4.420 nan 0.000 0.289 184 P C -2.601 174.692 177.300 -0.012 0.000 1.299 184 P CA -1.019 62.072 63.100 -0.015 0.000 0.766 184 P CB -0.660 31.032 31.700 -0.013 0.000 1.226 185 P HA 0.299 nan 4.420 nan 0.000 0.278 185 P C -0.736 176.563 177.300 -0.001 0.000 1.258 185 P CA -0.287 62.809 63.100 -0.006 0.000 0.811 185 P CB 0.499 32.194 31.700 -0.007 0.000 1.063 186 E N 0.701 120.902 120.200 0.001 0.000 2.113 186 E HA 0.343 4.686 4.350 -0.011 0.000 0.273 186 E C -1.028 175.579 176.600 0.012 0.000 0.924 186 E CA -0.473 55.931 56.400 0.006 0.000 0.764 186 E CB 1.582 31.284 29.700 0.003 0.000 1.104 186 E HN 0.055 nan 8.360 nan 0.000 0.406 187 V N 4.208 124.134 119.914 0.020 0.000 2.380 187 V HA 0.189 4.302 4.120 -0.011 0.000 0.286 187 V C 0.413 176.528 176.094 0.034 0.000 1.015 187 V CA -0.707 61.613 62.300 0.033 0.000 0.834 187 V CB 1.433 33.285 31.823 0.049 0.000 1.009 187 V HN 0.523 nan 8.190 nan 0.000 0.428 188 V N 3.124 123.053 119.914 0.025 0.000 3.488 188 V HA 0.783 4.896 4.120 -0.011 0.000 0.291 188 V C -0.000 176.099 176.094 0.009 0.000 1.163 188 V CA -1.094 61.215 62.300 0.015 0.000 0.971 188 V CB 1.644 33.471 31.823 0.007 0.000 1.245 188 V HN 0.737 nan 8.190 nan 0.000 0.456 189 M N 1.316 120.912 119.600 -0.007 0.000 4.047 189 M HA -0.124 4.349 4.480 -0.011 0.000 0.157 189 M C -0.022 176.247 176.300 -0.053 0.000 1.532 189 M CA 0.781 56.067 55.300 -0.024 0.000 1.097 189 M CB -1.679 30.910 32.600 -0.018 0.000 1.346 189 M HN 1.287 nan 8.290 nan 0.000 0.190 190 D N 3.444 123.805 120.400 -0.065 0.000 2.490 190 D HA 0.190 4.824 4.640 -0.011 0.000 0.244 190 D C -1.305 174.918 176.300 -0.129 0.000 0.979 190 D CA 0.954 54.893 54.000 -0.102 0.000 0.924 190 D CB -0.251 40.508 40.800 -0.068 0.000 1.075 190 D HN 0.375 nan 8.370 nan 0.000 0.488 191 P HA -0.289 nan 4.420 nan 0.000 0.258 191 P C 0.811 178.049 177.300 -0.102 0.000 0.950 191 P CA 2.772 65.825 63.100 -0.077 0.000 1.120 191 P CB -0.381 31.282 31.700 -0.061 0.000 0.775 192 A N -2.032 120.733 122.820 -0.092 0.000 1.929 192 A HA -0.127 4.186 4.320 -0.011 0.000 0.216 192 A C 1.956 179.429 177.584 -0.185 0.000 1.176 192 A CA 1.491 53.472 52.037 -0.093 0.000 0.628 192 A CB -1.196 17.774 19.000 -0.050 0.000 0.816 192 A HN 0.257 nan 8.150 nan 0.000 0.444 193 L N -0.151 120.930 121.223 -0.236 0.000 2.071 193 L HA -0.337 3.996 4.340 -0.011 0.000 0.244 193 L C 2.859 179.058 176.870 -1.117 0.000 1.107 193 L CA 2.634 57.176 54.840 -0.497 0.000 0.838 193 L CB -1.962 39.887 42.059 -0.351 0.000 0.936 193 L HN 0.432 nan 8.230 nan 0.000 0.445 194 A N -1.170 121.122 122.820 -0.879 0.000 2.121 194 A HA 0.053 4.367 4.320 -0.011 0.000 0.218 194 A C 2.374 179.782 177.584 -0.294 0.000 1.154 194 A CA 1.581 53.201 52.037 -0.695 0.000 0.679 194 A CB -0.632 18.201 19.000 -0.278 0.000 0.795 194 A HN 0.555 nan 8.150 nan 0.000 0.458 195 A N -0.313 122.374 122.820 -0.221 0.000 1.930 195 A HA -0.131 4.183 4.320 -0.011 0.000 0.217 195 A C 2.147 179.724 177.584 -0.011 0.000 1.175 195 A CA 1.979 53.967 52.037 -0.082 0.000 0.627 195 A CB -0.375 18.585 19.000 -0.067 0.000 0.815 195 A HN 0.584 nan 8.150 nan 0.000 0.443 196 Q N -1.084 118.706 119.800 -0.016 0.000 2.062 196 Q HA -0.133 4.200 4.340 -0.011 0.000 0.196 196 Q C 1.638 177.772 176.000 0.223 0.000 0.967 196 Q CA 1.694 57.572 55.803 0.125 0.000 0.832 196 Q CB -0.810 28.013 28.738 0.141 0.000 0.899 196 Q HN 0.571 nan 8.270 nan 0.000 0.442 197 Y N 1.776 122.091 120.300 0.025 0.000 2.271 197 Y HA -0.250 4.294 4.550 -0.011 0.000 0.284 197 Y C 1.895 177.791 175.900 -0.007 0.000 1.189 197 Y CA 1.479 59.580 58.100 0.001 0.000 1.229 197 Y CB -0.673 37.787 38.460 -0.000 0.000 0.973 197 Y HN 0.425 nan 8.280 nan 0.000 0.537 198 E N -1.225 119.077 120.200 0.170 0.000 2.008 198 E HA -0.216 4.127 4.350 -0.011 0.000 0.191 198 E C 2.040 178.693 176.600 0.087 0.000 0.986 198 E CA 1.070 57.532 56.400 0.103 0.000 0.807 198 E CB -0.521 29.228 29.700 0.081 0.000 0.766 198 E HN 0.551 nan 8.360 nan 0.000 0.450 199 H N 1.785 120.886 119.070 0.052 0.000 2.261 199 H HA -0.217 4.333 4.556 -0.011 0.000 0.290 199 H C 1.704 177.055 175.328 0.038 0.000 1.081 199 H CA 2.402 58.473 56.048 0.039 0.000 1.196 199 H CB -0.689 29.094 29.762 0.034 0.000 1.350 199 H HN 0.066 nan 8.280 nan 0.000 0.498 200 D N -0.626 119.313 120.400 -0.768 0.000 2.271 200 D HA -0.119 4.514 4.640 -0.011 0.000 0.207 200 D C 2.148 178.285 176.300 -0.272 0.000 0.983 200 D CA 0.719 54.322 54.000 -0.661 0.000 0.878 200 D CB -0.237 40.361 40.800 -0.337 0.000 0.920 200 D HN 0.355 nan 8.370 nan 0.000 0.479 201 L N 0.482 121.618 121.223 -0.144 0.000 2.362 201 L HA -0.067 4.266 4.340 -0.011 0.000 0.219 201 L C 1.994 178.833 176.870 -0.051 0.000 1.134 201 L CA 1.142 55.943 54.840 -0.066 0.000 0.807 201 L CB -0.549 41.502 42.059 -0.014 0.000 0.927 201 L HN 0.136 nan 8.230 nan 0.000 0.447 202 E N -0.035 120.130 120.200 -0.058 0.000 2.051 202 E HA -0.158 4.185 4.350 -0.011 0.000 0.192 202 E C 2.302 178.889 176.600 -0.022 0.000 0.991 202 E CA 0.918 57.309 56.400 -0.014 0.000 0.799 202 E CB -0.253 29.464 29.700 0.029 0.000 0.748 202 E HN 0.255 nan 8.360 nan 0.000 0.449 203 V N 1.620 121.502 119.914 -0.053 0.000 2.370 203 V HA -0.339 3.774 4.120 -0.011 0.000 0.252 203 V C 2.308 178.387 176.094 -0.024 0.000 1.068 203 V CA 1.993 64.272 62.300 -0.037 0.000 1.061 203 V CB -1.010 30.776 31.823 -0.062 0.000 0.656 203 V HN 0.259 nan 8.190 nan 0.000 0.455 204 A N 0.913 123.714 122.820 -0.031 0.000 1.824 204 A HA -0.232 4.081 4.320 -0.011 0.000 0.215 204 A C 2.196 179.775 177.584 -0.008 0.000 1.244 204 A CA 1.442 53.468 52.037 -0.020 0.000 0.604 204 A CB -0.802 18.184 19.000 -0.024 0.000 0.900 204 A HN 0.668 nan 8.150 nan 0.000 0.455 205 Q N 0.358 120.154 119.800 -0.006 0.000 2.528 205 Q HA -0.163 4.171 4.340 -0.011 0.000 0.217 205 Q C 1.109 177.112 176.000 0.005 0.000 0.988 205 Q CA 1.657 57.461 55.803 0.002 0.000 0.900 205 Q CB -1.107 27.633 28.738 0.004 0.000 0.947 205 Q HN 0.660 nan 8.270 nan 0.000 0.502 206 T N -3.176 111.381 114.554 0.004 0.000 3.188 206 T HA 0.117 4.460 4.350 -0.011 0.000 0.250 206 T C 0.207 174.911 174.700 0.008 0.000 1.077 206 T CA -0.195 61.910 62.100 0.008 0.000 0.967 206 T CB 0.304 69.178 68.868 0.010 0.000 1.006 206 T HN 0.076 nan 8.240 nan 0.000 0.552 207 T N 3.038 117.596 114.554 0.006 0.000 2.893 207 T HA 0.691 5.035 4.350 -0.011 0.000 0.324 207 T C 0.476 175.183 174.700 0.010 0.000 1.082 207 T CA -0.645 61.460 62.100 0.008 0.000 0.983 207 T CB 0.838 69.710 68.868 0.006 0.000 1.005 207 T HN 0.562 nan 8.240 nan 0.000 0.475 208 A N 4.231 127.058 122.820 0.012 0.000 2.632 208 A HA 0.159 4.472 4.320 -0.011 0.000 0.229 208 A C 0.407 178.000 177.584 0.015 0.000 1.047 208 A CA 0.024 52.069 52.037 0.014 0.000 0.754 208 A CB 0.007 19.016 19.000 0.015 0.000 0.969 208 A HN 0.728 nan 8.150 nan 0.000 0.509 209 L N 3.110 124.342 121.223 0.015 0.000 2.292 209 L HA 0.329 4.662 4.340 -0.011 0.000 0.284 209 L C -1.766 175.116 176.870 0.021 0.000 1.065 209 L CA -1.230 53.620 54.840 0.017 0.000 0.806 209 L CB 0.720 42.788 42.059 0.014 0.000 1.175 209 L HN 0.558 nan 8.230 nan 0.000 0.431 210 P HA 0.201 nan 4.420 nan 0.000 0.263 210 P C -0.848 176.469 177.300 0.028 0.000 1.195 210 P CA 0.323 63.443 63.100 0.034 0.000 0.762 210 P CB 0.454 32.181 31.700 0.045 0.000 0.799 211 D N 0.000 120.416 120.400 0.026 0.000 6.856 211 D HA 0.000 4.633 4.640 -0.011 0.000 0.175 211 D CA 0.000 54.010 54.000 0.017 0.000 0.868 211 D CB 0.000 40.807 40.800 0.011 0.000 0.688 211 D HN 0.000 nan 8.370 nan 0.000 0.683