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 1zbq_1_C DATA FIRST_RESID 3 DATA SEQUENCE SPLRFDGRVV LVTGAGAGLG RAYALAFAER GALVVVNDLG GDFKGVGKGS DATA SEQUENCE LAADKVVEEI RRRGGKAVAN YDSVEEGEKV VKTALDAFGR IDVVVNNAGI DATA SEQUENCE LRDRSFARIS DEDWDIIHRV HLRGSFQVTR AAWEHMKKQK YGRIIMTSSA DATA SEQUENCE SGIYGNFGQA NYSAAKLGLL GLANSLAIEG RKSNIHCNTI APNAGSRMTQ DATA SEQUENCE TVMPEDLVEA LKPEYVAPLV LWLCHESCEE NGGLFEVGAG WIGKLRWERT DATA SEQUENCE LGAIVRQKNH PMTPEAVKAN WKKICDFENA SKPQSIQEST GSIIEVLSKI DATA SEQUENCE DS 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.570 174.600 -0.050 0.000 1.055 3 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 3 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 4 P HA 0.328 nan 4.420 nan 0.000 0.271 4 P C -0.925 176.346 177.300 -0.049 0.000 1.216 4 P CA -0.406 62.672 63.100 -0.037 0.000 0.776 4 P CB 0.262 31.959 31.700 -0.006 0.000 0.881 5 L N 3.637 124.805 121.223 -0.091 0.000 2.342 5 L HA 0.222 4.562 4.340 -0.000 0.000 0.285 5 L C 1.181 178.042 176.870 -0.015 0.000 1.095 5 L CA -0.249 54.475 54.840 -0.194 0.000 0.843 5 L CB -0.087 41.779 42.059 -0.322 0.000 1.201 5 L HN 0.259 nan 8.230 nan 0.000 0.445 6 R N 2.698 123.215 120.500 0.028 0.000 2.782 6 R HA 0.452 4.792 4.340 -0.000 0.000 0.258 6 R C -0.402 175.752 176.300 -0.242 0.000 1.055 6 R CA -0.588 55.531 56.100 0.032 0.000 1.065 6 R CB 1.264 31.596 30.300 0.053 0.000 1.172 6 R HN 0.374 nan 8.270 nan 0.000 0.510 7 F N -0.512 119.511 119.950 0.121 0.000 2.817 7 F HA 0.187 4.714 4.527 -0.000 0.000 0.319 7 F C -0.003 175.789 175.800 -0.014 0.000 1.136 7 F CA -0.508 57.533 58.000 0.069 0.000 1.177 7 F CB 0.690 39.789 39.000 0.165 0.000 1.088 7 F HN 0.185 nan 8.300 nan 0.000 0.520 8 D N 1.249 121.700 120.400 0.085 0.000 2.520 8 D HA 0.167 4.807 4.640 -0.000 0.000 0.243 8 D C 1.369 177.644 176.300 -0.041 0.000 1.160 8 D CA 1.681 55.691 54.000 0.018 0.000 0.877 8 D CB 0.952 41.754 40.800 0.002 0.000 1.150 8 D HN 0.595 nan 8.370 nan 0.000 0.494 9 G N 2.836 111.594 108.800 -0.070 0.000 2.148 9 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.254 9 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.254 9 G C 0.271 175.089 174.900 -0.137 0.000 0.981 9 G CA -0.180 44.853 45.100 -0.112 0.000 0.670 9 G HN 0.442 nan 8.290 nan 0.000 0.528 10 R N 0.113 120.549 120.500 -0.106 0.000 2.294 10 R HA 0.504 4.844 4.340 -0.000 0.000 0.319 10 R C 0.058 176.262 176.300 -0.160 0.000 0.984 10 R CA -0.635 55.405 56.100 -0.100 0.000 0.861 10 R CB 1.679 31.989 30.300 0.017 0.000 1.104 10 R HN 0.137 nan 8.270 nan 0.000 0.451 11 V N 4.094 123.908 119.914 -0.166 0.000 2.408 11 V HA 0.185 4.305 4.120 -0.000 0.000 0.267 11 V C 0.292 176.285 176.094 -0.168 0.000 1.047 11 V CA -0.493 61.691 62.300 -0.194 0.000 0.937 11 V CB 1.351 33.123 31.823 -0.085 0.000 0.999 11 V HN 0.356 nan 8.190 nan 0.000 0.472 12 V N 6.787 126.556 119.914 -0.241 0.000 2.407 12 V HA 0.414 4.534 4.120 -0.000 0.000 0.291 12 V C -0.350 175.598 176.094 -0.243 0.000 1.018 12 V CA -0.564 61.512 62.300 -0.372 0.000 0.842 12 V CB 1.681 33.034 31.823 -0.783 0.000 0.996 12 V HN 0.714 nan 8.190 nan 0.000 0.426 13 L N 7.269 128.389 121.223 -0.173 0.000 2.282 13 L HA 0.724 5.064 4.340 -0.000 0.000 0.288 13 L C -0.570 176.263 176.870 -0.062 0.000 1.033 13 L CA 0.226 55.016 54.840 -0.083 0.000 0.807 13 L CB 1.604 43.638 42.059 -0.042 0.000 1.209 13 L HN 0.412 nan 8.230 nan 0.000 0.423 14 V N 4.138 124.050 119.914 -0.003 0.000 2.378 14 V HA 0.442 4.562 4.120 -0.000 0.000 0.288 14 V C 0.273 176.406 176.094 0.066 0.000 1.016 14 V CA -0.315 62.032 62.300 0.077 0.000 0.840 14 V CB 1.591 33.514 31.823 0.166 0.000 0.994 14 V HN 0.913 nan 8.190 nan 0.000 0.431 15 T N 1.033 115.629 114.554 0.069 0.000 2.909 15 T HA 0.545 4.894 4.350 -0.000 0.000 0.289 15 T C 1.029 175.764 174.700 0.057 0.000 1.005 15 T CA 0.384 62.512 62.100 0.047 0.000 1.084 15 T CB 1.382 70.270 68.868 0.034 0.000 0.975 15 T HN 1.913 nan 8.240 nan 0.000 0.509 16 G N 1.241 110.063 108.800 0.037 0.000 2.273 16 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.280 16 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.280 16 G C 0.725 175.642 174.900 0.029 0.000 1.047 16 G CA 0.027 45.146 45.100 0.032 0.000 0.869 16 G HN 1.564 nan 8.290 nan 0.000 0.502 17 A N -0.499 122.342 122.820 0.036 0.000 2.251 17 A HA 0.549 4.869 4.320 -0.000 0.000 0.209 17 A C 2.355 179.949 177.584 0.018 0.000 1.187 17 A CA 1.598 53.653 52.037 0.031 0.000 0.823 17 A CB -0.137 18.895 19.000 0.055 0.000 0.846 17 A HN 1.459 nan 8.150 nan 0.000 0.486 18 G N -0.910 107.903 108.800 0.022 0.000 2.484 18 G HA2 0.367 4.327 3.960 -0.000 0.000 0.218 18 G HA3 0.367 4.327 3.960 -0.000 0.000 0.218 18 G C 0.539 175.442 174.900 0.006 0.000 1.130 18 G CA 1.078 46.193 45.100 0.025 0.000 0.784 18 G HN 1.018 nan 8.290 nan 0.000 0.543 19 A N -2.748 120.064 122.820 -0.013 0.000 2.588 19 A HA 0.755 5.074 4.320 -0.000 0.000 0.290 19 A C 0.885 178.427 177.584 -0.069 0.000 1.136 19 A CA 0.276 52.293 52.037 -0.032 0.000 0.681 19 A CB 0.220 19.210 19.000 -0.017 0.000 1.282 19 A HN 1.760 nan 8.150 nan 0.000 0.421 20 G N -0.684 108.065 108.800 -0.084 0.000 2.634 20 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.309 20 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.309 20 G C 1.062 175.843 174.900 -0.197 0.000 1.265 20 G CA 0.884 45.915 45.100 -0.115 0.000 0.998 20 G HN 1.393 nan 8.290 nan 0.000 0.551 21 L N 1.309 122.378 121.223 -0.256 0.000 2.017 21 L HA 0.055 4.395 4.340 -0.000 0.000 0.208 21 L C 3.333 179.636 176.870 -0.945 0.000 1.073 21 L CA 2.089 56.599 54.840 -0.551 0.000 0.745 21 L CB -0.916 40.902 42.059 -0.401 0.000 0.894 21 L HN 0.740 nan 8.230 nan 0.000 0.432 22 G N -0.599 107.898 108.800 -0.505 0.000 2.421 22 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.216 22 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.216 22 G C 1.671 176.495 174.900 -0.126 0.000 1.171 22 G CA 0.725 45.671 45.100 -0.257 0.000 0.775 22 G HN 0.247 nan 8.290 nan 0.000 0.543 23 R N 0.656 121.089 120.500 -0.112 0.000 2.112 23 R HA -0.150 4.190 4.340 -0.000 0.000 0.242 23 R C 2.811 179.071 176.300 -0.067 0.000 1.137 23 R CA 1.953 58.017 56.100 -0.060 0.000 0.944 23 R CB -0.545 29.719 30.300 -0.059 0.000 0.857 23 R HN 0.285 nan 8.270 nan 0.000 0.435 24 A N 0.184 122.911 122.820 -0.156 0.000 1.908 24 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 24 A C 1.981 179.571 177.584 0.009 0.000 1.181 24 A CA 1.474 53.448 52.037 -0.105 0.000 0.627 24 A CB -0.830 18.080 19.000 -0.150 0.000 0.818 24 A HN 0.501 nan 8.150 nan 0.000 0.445 25 Y N -0.117 120.176 120.300 -0.011 0.000 2.128 25 Y HA -0.126 4.424 4.550 -0.000 0.000 0.284 25 Y C 2.996 178.942 175.900 0.078 0.000 1.154 25 Y CA 0.326 58.415 58.100 -0.019 0.000 1.149 25 Y CB -1.451 37.074 38.460 0.109 0.000 0.976 25 Y HN 0.327 nan 8.280 nan 0.000 0.505 26 A N 0.190 123.171 122.820 0.268 0.000 1.902 26 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 26 A C 2.391 180.062 177.584 0.146 0.000 1.181 26 A CA 1.676 53.846 52.037 0.222 0.000 0.623 26 A CB -1.162 17.916 19.000 0.130 0.000 0.818 26 A HN 0.455 nan 8.150 nan 0.000 0.443 27 L N -0.962 120.310 121.223 0.081 0.000 2.093 27 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 27 L C 3.077 179.965 176.870 0.030 0.000 1.085 27 L CA 0.997 55.865 54.840 0.047 0.000 0.755 27 L CB -0.539 41.532 42.059 0.021 0.000 0.904 27 L HN 0.438 nan 8.230 nan 0.000 0.435 28 A N -0.193 122.622 122.820 -0.009 0.000 1.898 28 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 28 A C 2.104 179.610 177.584 -0.130 0.000 1.181 28 A CA 1.190 53.177 52.037 -0.084 0.000 0.620 28 A CB -0.795 18.116 19.000 -0.149 0.000 0.819 28 A HN 0.280 nan 8.150 nan 0.000 0.442 29 F N 0.227 120.096 119.950 -0.135 0.000 2.095 29 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 29 F C 2.841 178.558 175.800 -0.138 0.000 1.104 29 F CA 1.157 58.978 58.000 -0.298 0.000 1.232 29 F CB -0.177 38.629 39.000 -0.323 0.000 0.987 29 F HN 0.284 nan 8.300 nan 0.000 0.475 30 A N -0.669 122.226 122.820 0.126 0.000 1.969 30 A HA -0.207 4.112 4.320 -0.000 0.000 0.218 30 A C 2.050 179.678 177.584 0.073 0.000 1.169 30 A CA 1.594 53.679 52.037 0.079 0.000 0.635 30 A CB -0.749 18.289 19.000 0.065 0.000 0.810 30 A HN 0.449 nan 8.150 nan 0.000 0.445 31 E N -0.330 119.910 120.200 0.067 0.000 2.204 31 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 31 E C 1.010 177.667 176.600 0.095 0.000 0.990 31 E CA 0.648 57.086 56.400 0.063 0.000 0.821 31 E CB 0.073 29.800 29.700 0.044 0.000 0.750 31 E HN 0.378 nan 8.360 nan 0.000 0.477 32 R N -0.913 119.676 120.500 0.148 0.000 2.466 32 R HA 0.176 4.516 4.340 -0.000 0.000 0.279 32 R C 0.986 177.439 176.300 0.254 0.000 0.976 32 R CA 0.624 56.870 56.100 0.242 0.000 1.081 32 R CB 0.682 31.250 30.300 0.448 0.000 1.215 32 R HN 0.254 nan 8.270 nan 0.000 0.546 33 G N 0.340 109.236 108.800 0.160 0.000 2.159 33 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.227 33 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.227 33 G C 0.323 175.267 174.900 0.073 0.000 0.986 33 G CA -0.042 45.120 45.100 0.102 0.000 0.651 33 G HN 0.576 nan 8.290 nan 0.000 0.523 34 A N 0.129 123.012 122.820 0.105 0.000 2.445 34 A HA 0.657 4.977 4.320 -0.000 0.000 0.242 34 A C 0.637 178.134 177.584 -0.146 0.000 1.075 34 A CA 0.103 52.141 52.037 0.001 0.000 0.777 34 A CB 0.276 19.262 19.000 -0.022 0.000 1.013 34 A HN 0.931 nan 8.150 nan 0.000 0.493 35 L N 3.037 124.058 121.223 -0.337 0.000 2.295 35 L HA 0.311 4.651 4.340 -0.000 0.000 0.288 35 L C -0.554 176.048 176.870 -0.446 0.000 1.079 35 L CA -0.385 54.045 54.840 -0.684 0.000 0.830 35 L CB 0.660 41.826 42.059 -1.488 0.000 1.200 35 L HN 0.394 nan 8.230 nan 0.000 0.438 36 V N 4.507 124.338 119.914 -0.137 0.000 2.427 36 V HA 0.314 4.434 4.120 -0.000 0.000 0.286 36 V C 0.217 176.396 176.094 0.141 0.000 1.034 36 V CA -0.686 61.605 62.300 -0.014 0.000 0.893 36 V CB 2.098 33.925 31.823 0.007 0.000 0.982 36 V HN 0.358 nan 8.190 nan 0.000 0.452 37 V N 5.764 125.735 119.914 0.095 0.000 2.364 37 V HA 0.286 4.406 4.120 -0.000 0.000 0.272 37 V C 0.060 176.165 176.094 0.018 0.000 1.036 37 V CA -0.453 61.889 62.300 0.070 0.000 0.880 37 V CB 1.619 33.464 31.823 0.037 0.000 0.991 37 V HN 0.613 nan 8.190 nan 0.000 0.460 38 V N 6.189 126.105 119.914 0.004 0.000 2.304 38 V HA 0.265 4.385 4.120 -0.000 0.000 0.269 38 V C 0.455 176.530 176.094 -0.031 0.000 1.036 38 V CA -0.450 61.853 62.300 0.005 0.000 0.840 38 V CB 0.879 32.714 31.823 0.020 0.000 1.036 38 V HN 0.916 nan 8.190 nan 0.000 0.466 39 N N 4.384 123.075 118.700 -0.015 0.000 2.479 39 N HA 0.256 4.996 4.740 -0.000 0.000 0.285 39 N C -1.351 174.169 175.510 0.016 0.000 1.075 39 N CA -0.117 52.920 53.050 -0.022 0.000 0.967 39 N CB 1.753 40.229 38.487 -0.017 0.000 1.137 39 N HN 0.653 nan 8.380 nan 0.000 0.472 40 D N 3.599 124.021 120.400 0.037 0.000 2.871 40 D HA 0.045 4.685 4.640 -0.000 0.000 0.209 40 D C 0.742 177.100 176.300 0.098 0.000 1.292 40 D CA -0.517 53.522 54.000 0.064 0.000 0.869 40 D CB 1.601 42.442 40.800 0.069 0.000 1.663 40 D HN 0.385 nan 8.370 nan 0.000 0.557 41 L N 3.532 124.798 121.223 0.072 0.000 2.201 41 L HA 0.139 4.479 4.340 -0.000 0.000 0.212 41 L C 1.583 178.497 176.870 0.072 0.000 1.105 41 L CA 2.603 57.488 54.840 0.074 0.000 0.775 41 L CB -0.373 41.714 42.059 0.045 0.000 0.913 41 L HN 0.893 nan 8.230 nan 0.000 0.440 42 G N -1.532 107.308 108.800 0.066 0.000 2.160 42 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.244 42 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.244 42 G C 0.577 175.501 174.900 0.040 0.000 1.022 42 G CA 0.266 45.398 45.100 0.054 0.000 0.741 42 G HN 0.871 nan 8.290 nan 0.000 0.508 43 G N -0.531 108.294 108.800 0.041 0.000 2.642 43 G HA2 0.669 4.628 3.960 -0.000 0.000 0.291 43 G HA3 0.669 4.628 3.960 -0.000 0.000 0.291 43 G C 0.133 175.066 174.900 0.054 0.000 1.345 43 G CA 0.323 45.444 45.100 0.036 0.000 1.043 43 G HN 0.646 nan 8.290 nan 0.000 0.528 44 D N -2.090 118.339 120.400 0.049 0.000 2.433 44 D HA 0.219 4.859 4.640 -0.000 0.000 0.255 44 D C 0.926 177.288 176.300 0.103 0.000 1.226 44 D CA -0.797 53.257 54.000 0.090 0.000 1.015 44 D CB 0.419 41.250 40.800 0.052 0.000 1.091 44 D HN 0.352 nan 8.370 nan 0.000 0.527 45 F N -2.518 117.443 119.950 0.018 0.000 2.811 45 F HA 0.266 4.793 4.527 -0.000 0.000 0.301 45 F C 1.152 176.973 175.800 0.036 0.000 1.151 45 F CA -0.506 57.509 58.000 0.025 0.000 1.412 45 F CB -0.012 39.000 39.000 0.021 0.000 1.113 45 F HN 0.060 nan 8.300 nan 0.000 0.579 46 K N 0.745 120.838 120.400 -0.512 0.000 2.372 46 K HA 0.450 4.770 4.320 -0.000 0.000 0.200 46 K C 1.239 177.749 176.600 -0.150 0.000 1.022 46 K CA 0.326 56.371 56.287 -0.403 0.000 1.125 46 K CB -0.083 32.119 32.500 -0.496 0.000 0.855 46 K HN 0.684 nan 8.250 nan 0.000 0.524 47 G N 0.433 109.185 108.800 -0.080 0.000 2.149 47 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.235 47 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.235 47 G C -0.035 174.850 174.900 -0.024 0.000 1.018 47 G CA 0.103 45.186 45.100 -0.027 0.000 0.728 47 G HN 0.344 nan 8.290 nan 0.000 0.508 48 V N 0.242 120.135 119.914 -0.036 0.000 2.417 48 V HA 0.898 5.018 4.120 -0.000 0.000 0.291 48 V C 0.925 177.016 176.094 -0.006 0.000 1.024 48 V CA 0.691 62.978 62.300 -0.021 0.000 0.861 48 V CB 0.979 32.782 31.823 -0.033 0.000 0.985 48 V HN 2.091 nan 8.190 nan 0.000 0.436 49 G N 4.717 113.518 108.800 0.001 0.000 2.655 49 G HA2 0.082 4.042 3.960 -0.000 0.000 0.680 49 G HA3 0.082 4.042 3.960 -0.000 0.000 0.680 49 G C -1.023 173.884 174.900 0.011 0.000 1.302 49 G CA -0.271 44.833 45.100 0.006 0.000 0.872 49 G HN 1.196 nan 8.290 nan 0.000 0.540 50 K N -1.154 119.251 120.400 0.008 0.000 2.610 50 K HA 0.798 5.118 4.320 -0.000 0.000 0.278 50 K C -0.318 176.279 176.600 -0.005 0.000 0.964 50 K CA -0.593 55.701 56.287 0.011 0.000 0.859 50 K CB 1.695 34.203 32.500 0.014 0.000 1.434 50 K HN 2.401 nan 8.250 nan 0.000 0.410 51 G N 0.008 108.803 108.800 -0.009 0.000 2.519 51 G HA2 0.322 4.282 3.960 -0.000 0.000 0.292 51 G HA3 0.322 4.282 3.960 -0.000 0.000 0.292 51 G C -0.508 174.349 174.900 -0.072 0.000 1.507 51 G CA -0.712 44.360 45.100 -0.048 0.000 0.806 51 G HN 0.378 nan 8.290 nan 0.000 0.523 52 S N -0.078 115.507 115.700 -0.191 0.000 2.470 52 S HA -0.028 4.441 4.470 -0.000 0.000 0.225 52 S C 2.567 177.127 174.600 -0.067 0.000 1.006 52 S CA 1.027 59.022 58.200 -0.342 0.000 0.934 52 S CB -0.395 62.437 63.200 -0.614 0.000 0.778 52 S HN 0.624 nan 8.310 nan 0.000 0.517 53 L N 0.295 121.494 121.223 -0.039 0.000 2.083 53 L HA 0.032 4.372 4.340 -0.000 0.000 0.209 53 L C 2.448 179.344 176.870 0.044 0.000 1.083 53 L CA 1.435 56.277 54.840 0.005 0.000 0.752 53 L CB -1.105 40.951 42.059 -0.005 0.000 0.899 53 L HN 0.216 nan 8.230 nan 0.000 0.433 54 A N 0.876 123.727 122.820 0.052 0.000 1.883 54 A HA -0.069 4.250 4.320 -0.000 0.000 0.217 54 A C 2.575 180.208 177.584 0.081 0.000 1.186 54 A CA 2.192 54.265 52.037 0.059 0.000 0.624 54 A CB -0.961 18.074 19.000 0.057 0.000 0.822 54 A HN 0.580 nan 8.150 nan 0.000 0.444 55 A N -0.364 122.537 122.820 0.134 0.000 1.897 55 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 55 A C 1.798 179.462 177.584 0.134 0.000 1.181 55 A CA 1.771 53.891 52.037 0.138 0.000 0.620 55 A CB -0.585 18.524 19.000 0.181 0.000 0.821 55 A HN 0.435 nan 8.150 nan 0.000 0.443 56 D N 0.007 120.515 120.400 0.180 0.000 2.123 56 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 56 D C 1.898 178.245 176.300 0.078 0.000 0.992 56 D CA 1.368 55.451 54.000 0.137 0.000 0.833 56 D CB -0.246 40.627 40.800 0.120 0.000 0.954 56 D HN 0.493 nan 8.370 nan 0.000 0.455 57 K N 0.146 120.582 120.400 0.060 0.000 2.103 57 K HA -0.086 4.233 4.320 -0.000 0.000 0.207 57 K C 2.123 178.746 176.600 0.038 0.000 1.048 57 K CA 0.742 57.053 56.287 0.040 0.000 0.930 57 K CB 0.025 32.543 32.500 0.030 0.000 0.716 57 K HN 0.043 nan 8.250 nan 0.000 0.444 58 V N 0.564 120.504 119.914 0.043 0.000 2.407 58 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 58 V C 2.216 178.335 176.094 0.042 0.000 1.041 58 V CA 1.107 63.429 62.300 0.037 0.000 1.040 58 V CB -0.183 31.661 31.823 0.035 0.000 0.671 58 V HN 0.051 nan 8.190 nan 0.000 0.455 59 V N -0.113 119.830 119.914 0.049 0.000 2.287 59 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 59 V C 2.712 178.835 176.094 0.047 0.000 1.053 59 V CA 2.015 64.345 62.300 0.050 0.000 1.027 59 V CB -0.563 31.290 31.823 0.050 0.000 0.646 59 V HN 0.522 nan 8.190 nan 0.000 0.447 60 E N 0.037 120.264 120.200 0.044 0.000 2.058 60 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 60 E C 2.422 179.041 176.600 0.032 0.000 0.997 60 E CA 1.471 57.893 56.400 0.037 0.000 0.801 60 E CB -0.314 29.405 29.700 0.033 0.000 0.746 60 E HN 0.644 nan 8.360 nan 0.000 0.450 61 E N 0.376 120.594 120.200 0.030 0.000 2.070 61 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 61 E C 2.265 178.882 176.600 0.029 0.000 1.004 61 E CA 1.133 57.548 56.400 0.025 0.000 0.805 61 E CB -0.486 29.227 29.700 0.021 0.000 0.744 61 E HN 0.391 nan 8.360 nan 0.000 0.451 62 I N 0.009 120.600 120.570 0.035 0.000 2.179 62 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 62 I C 2.796 178.937 176.117 0.040 0.000 1.088 62 I CA 1.565 62.889 61.300 0.040 0.000 1.357 62 I CB -0.310 37.720 38.000 0.050 0.000 1.051 62 I HN 0.123 nan 8.210 nan 0.000 0.409 63 R N 0.018 120.543 120.500 0.041 0.000 2.092 63 R HA -0.121 4.219 4.340 -0.000 0.000 0.231 63 R C 2.430 178.749 176.300 0.032 0.000 1.119 63 R CA 0.951 57.075 56.100 0.039 0.000 0.970 63 R CB -0.336 29.988 30.300 0.040 0.000 0.864 63 R HN 0.282 nan 8.270 nan 0.000 0.440 64 R N 1.057 121.574 120.500 0.028 0.000 2.120 64 R HA -0.081 4.258 4.340 -0.000 0.000 0.234 64 R C 1.510 177.824 176.300 0.022 0.000 1.123 64 R CA 1.355 57.468 56.100 0.023 0.000 0.975 64 R CB 0.096 30.409 30.300 0.020 0.000 0.866 64 R HN 0.098 nan 8.270 nan 0.000 0.446 65 R N -1.104 119.411 120.500 0.024 0.000 2.320 65 R HA 0.125 4.465 4.340 -0.000 0.000 0.211 65 R C 0.696 177.012 176.300 0.026 0.000 0.931 65 R CA 0.538 56.653 56.100 0.024 0.000 1.071 65 R CB 0.694 31.009 30.300 0.024 0.000 1.025 65 R HN 0.425 nan 8.270 nan 0.000 0.495 66 G N 0.001 108.817 108.800 0.028 0.000 2.132 66 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.234 66 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.234 66 G C 0.294 175.213 174.900 0.032 0.000 0.989 66 G CA -0.188 44.929 45.100 0.028 0.000 0.676 66 G HN 0.543 nan 8.290 nan 0.000 0.522 67 G N -1.092 107.729 108.800 0.036 0.000 2.557 67 G HA2 0.628 4.588 3.960 -0.000 0.000 0.302 67 G HA3 0.628 4.588 3.960 -0.000 0.000 0.302 67 G C -0.767 174.159 174.900 0.043 0.000 1.311 67 G CA 0.103 45.225 45.100 0.037 0.000 1.030 67 G HN 0.638 nan 8.290 nan 0.000 0.509 68 K N -0.974 119.449 120.400 0.038 0.000 2.323 68 K HA 0.788 5.108 4.320 -0.000 0.000 0.259 68 K C -0.409 176.255 176.600 0.106 0.000 0.947 68 K CA -0.052 56.276 56.287 0.070 0.000 0.819 68 K CB 0.991 33.509 32.500 0.030 0.000 1.109 68 K HN 1.372 nan 8.250 nan 0.000 0.429 69 A N 1.820 124.750 122.820 0.184 0.000 2.604 69 A HA 0.800 5.120 4.320 -0.000 0.000 0.295 69 A C -1.530 176.155 177.584 0.169 0.000 1.067 69 A CA -0.566 51.590 52.037 0.197 0.000 0.683 69 A CB 1.865 20.927 19.000 0.103 0.000 1.281 69 A HN 0.723 nan 8.150 nan 0.000 0.407 70 V N 0.304 120.290 119.914 0.120 0.000 3.078 70 V HA 0.859 4.979 4.120 -0.000 0.000 0.311 70 V C 0.065 176.115 176.094 -0.073 0.000 1.138 70 V CA 0.017 62.299 62.300 -0.030 0.000 1.007 70 V CB 2.031 33.744 31.823 -0.184 0.000 1.045 70 V HN 2.061 nan 8.190 nan 0.000 0.432 71 A N 3.997 126.725 122.820 -0.153 0.000 2.304 71 A HA 0.696 5.016 4.320 -0.000 0.000 0.301 71 A C -0.342 176.930 177.584 -0.519 0.000 1.132 71 A CA -0.544 51.318 52.037 -0.291 0.000 0.819 71 A CB 0.583 19.415 19.000 -0.282 0.000 1.094 71 A HN 0.849 nan 8.150 nan 0.000 0.492 72 N N 1.225 119.627 118.700 -0.497 0.000 2.296 72 N HA 0.359 5.098 4.740 -0.000 0.000 0.294 72 N C -1.112 174.139 175.510 -0.432 0.000 1.033 72 N CA -0.291 52.456 53.050 -0.505 0.000 0.839 72 N CB 1.278 39.631 38.487 -0.223 0.000 1.395 72 N HN 0.596 nan 8.380 nan 0.000 0.479 73 Y N 0.128 120.426 120.300 -0.004 0.000 2.467 73 Y HA 0.277 4.827 4.550 -0.000 0.000 0.250 73 Y C 0.184 176.085 175.900 0.000 0.000 1.155 73 Y CA -0.712 57.387 58.100 -0.001 0.000 1.249 73 Y CB 0.591 39.050 38.460 -0.002 0.000 1.146 73 Y HN 0.274 nan 8.280 nan 0.000 0.524 74 D N 0.764 121.215 120.400 0.085 0.000 2.339 74 D HA 0.017 4.657 4.640 -0.000 0.000 0.245 74 D C 0.066 176.392 176.300 0.043 0.000 1.115 74 D CA 0.048 54.084 54.000 0.059 0.000 0.917 74 D CB 1.641 42.458 40.800 0.029 0.000 1.192 74 D HN 0.022 nan 8.370 nan 0.000 0.428 75 S N 0.056 115.779 115.700 0.038 0.000 2.572 75 S HA 0.012 4.482 4.470 -0.000 0.000 0.279 75 S C 1.566 176.176 174.600 0.017 0.000 1.341 75 S CA -0.820 57.396 58.200 0.026 0.000 1.043 75 S CB 0.894 64.109 63.200 0.026 0.000 0.887 75 S HN 0.328 nan 8.310 nan 0.000 0.516 76 V N 2.596 122.516 119.914 0.010 0.000 3.026 76 V HA -0.076 4.044 4.120 -0.000 0.000 0.265 76 V C 1.778 177.882 176.094 0.016 0.000 1.121 76 V CA 1.860 64.165 62.300 0.007 0.000 1.142 76 V CB -1.272 30.551 31.823 0.001 0.000 0.730 76 V HN 0.909 nan 8.190 nan 0.000 0.503 77 E N 0.856 121.070 120.200 0.023 0.000 2.118 77 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 77 E C 1.054 177.673 176.600 0.032 0.000 0.992 77 E CA 1.387 57.810 56.400 0.037 0.000 0.804 77 E CB -0.099 29.624 29.700 0.039 0.000 0.741 77 E HN 0.699 nan 8.360 nan 0.000 0.458 78 E N 0.535 120.749 120.200 0.022 0.000 2.341 78 E HA 0.080 4.429 4.350 -0.000 0.000 0.279 78 E C 0.944 177.545 176.600 0.002 0.000 1.395 78 E CA -0.092 56.317 56.400 0.015 0.000 1.648 78 E CB 0.720 30.430 29.700 0.018 0.000 1.524 78 E HN 0.279 nan 8.360 nan 0.000 0.462 79 G N 1.508 110.303 108.800 -0.009 0.000 2.450 79 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.220 79 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.220 79 G C 1.451 176.336 174.900 -0.025 0.000 1.130 79 G CA 0.610 45.696 45.100 -0.024 0.000 0.760 79 G HN 0.344 nan 8.290 nan 0.000 0.557 80 E N 0.596 120.781 120.200 -0.024 0.000 2.058 80 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 80 E C 2.440 179.036 176.600 -0.007 0.000 0.997 80 E CA 1.434 57.828 56.400 -0.010 0.000 0.801 80 E CB -0.108 29.589 29.700 -0.005 0.000 0.746 80 E HN 0.433 nan 8.360 nan 0.000 0.450 81 K N -0.402 119.993 120.400 -0.008 0.000 2.097 81 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 81 K C 2.131 178.716 176.600 -0.026 0.000 1.049 81 K CA 1.293 57.573 56.287 -0.012 0.000 0.933 81 K CB -0.061 32.438 32.500 -0.002 0.000 0.717 81 K HN 0.049 nan 8.250 nan 0.000 0.442 82 V N 1.038 120.937 119.914 -0.024 0.000 2.295 82 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 82 V C 2.247 178.317 176.094 -0.040 0.000 1.049 82 V CA 1.571 63.850 62.300 -0.034 0.000 1.024 82 V CB -0.330 31.480 31.823 -0.022 0.000 0.648 82 V HN 0.082 nan 8.190 nan 0.000 0.447 83 V N -0.258 119.638 119.914 -0.030 0.000 2.515 83 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 83 V C 2.653 178.711 176.094 -0.059 0.000 1.058 83 V CA 2.031 64.310 62.300 -0.035 0.000 1.064 83 V CB -0.652 31.165 31.823 -0.010 0.000 0.675 83 V HN 0.556 nan 8.190 nan 0.000 0.461 84 K N -0.136 120.235 120.400 -0.049 0.000 2.103 84 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 84 K C 2.250 178.800 176.600 -0.084 0.000 1.048 84 K CA 2.204 58.456 56.287 -0.058 0.000 0.930 84 K CB -0.953 31.525 32.500 -0.036 0.000 0.716 84 K HN 0.754 nan 8.250 nan 0.000 0.444 85 T N 0.141 114.641 114.554 -0.091 0.000 2.746 85 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 85 T C 1.986 176.599 174.700 -0.144 0.000 1.039 85 T CA 1.437 63.461 62.100 -0.127 0.000 1.142 85 T CB -0.585 68.198 68.868 -0.141 0.000 0.866 85 T HN 0.573 nan 8.240 nan 0.000 0.444 86 A N 1.184 123.951 122.820 -0.088 0.000 1.933 86 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 86 A C 2.293 179.844 177.584 -0.054 0.000 1.175 86 A CA 1.127 53.149 52.037 -0.026 0.000 0.628 86 A CB -0.743 18.261 19.000 0.007 0.000 0.814 86 A HN 0.485 nan 8.150 nan 0.000 0.444 87 L N -0.632 120.526 121.223 -0.108 0.000 2.056 87 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 87 L C 2.035 178.841 176.870 -0.105 0.000 1.078 87 L CA 1.320 56.084 54.840 -0.126 0.000 0.749 87 L CB -0.700 41.252 42.059 -0.178 0.000 0.901 87 L HN 0.336 nan 8.230 nan 0.000 0.433 88 D N 0.452 120.779 120.400 -0.121 0.000 2.097 88 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 88 D C 2.219 178.407 176.300 -0.187 0.000 0.984 88 D CA 1.574 55.498 54.000 -0.127 0.000 0.826 88 D CB 0.102 40.831 40.800 -0.118 0.000 0.973 88 D HN 0.298 nan 8.370 nan 0.000 0.460 89 A N -0.053 122.578 122.820 -0.315 0.000 1.872 89 A HA -0.034 4.286 4.320 -0.000 0.000 0.214 89 A C 1.670 178.908 177.584 -0.576 0.000 1.187 89 A CA 0.985 52.667 52.037 -0.591 0.000 0.614 89 A CB -0.508 17.889 19.000 -1.004 0.000 0.826 89 A HN 0.230 nan 8.150 nan 0.000 0.442 90 F N -2.371 117.542 119.950 -0.061 0.000 2.767 90 F HA 0.394 4.921 4.527 -0.000 0.000 0.323 90 F C 1.681 177.442 175.800 -0.064 0.000 1.091 90 F CA 0.385 58.351 58.000 -0.058 0.000 1.192 90 F CB 0.842 39.806 39.000 -0.061 0.000 1.056 90 F HN 0.377 nan 8.300 nan 0.000 0.571 91 G N 1.998 110.832 108.800 0.056 0.000 2.159 91 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.256 91 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.256 91 G C 0.174 175.061 174.900 -0.022 0.000 0.977 91 G CA 0.323 45.425 45.100 0.003 0.000 0.652 91 G HN 0.552 nan 8.290 nan 0.000 0.531 92 R N -1.968 118.523 120.500 -0.016 0.000 2.741 92 R HA 0.791 5.131 4.340 -0.000 0.000 0.274 92 R C -1.931 174.337 176.300 -0.053 0.000 1.029 92 R CA -1.103 54.962 56.100 -0.057 0.000 0.880 92 R CB 0.854 31.136 30.300 -0.029 0.000 1.264 92 R HN 0.842 nan 8.270 nan 0.000 0.465 93 I N 0.951 121.482 120.570 -0.065 0.000 2.571 93 I HA 0.398 4.568 4.170 -0.000 0.000 0.289 93 I C -1.146 174.968 176.117 -0.005 0.000 1.115 93 I CA -0.518 60.758 61.300 -0.040 0.000 1.045 93 I CB 2.245 40.209 38.000 -0.059 0.000 1.238 93 I HN 0.803 nan 8.210 nan 0.000 0.424 94 D N 4.954 125.355 120.400 0.001 0.000 2.531 94 D HA 0.262 4.901 4.640 -0.000 0.000 0.263 94 D C -0.366 175.970 176.300 0.060 0.000 1.057 94 D CA 0.883 54.936 54.000 0.087 0.000 0.909 94 D CB 1.136 41.990 40.800 0.091 0.000 1.236 94 D HN 0.228 nan 8.370 nan 0.000 0.494 95 V N 1.798 121.693 119.914 -0.033 0.000 2.577 95 V HA 0.377 4.497 4.120 -0.000 0.000 0.303 95 V C -0.449 175.575 176.094 -0.116 0.000 1.042 95 V CA -0.773 61.472 62.300 -0.093 0.000 0.872 95 V CB 2.786 34.499 31.823 -0.183 0.000 0.998 95 V HN -0.230 nan 8.190 nan 0.000 0.423 96 V N 5.435 125.311 119.914 -0.063 0.000 2.378 96 V HA 0.437 4.557 4.120 -0.000 0.000 0.288 96 V C -0.285 175.803 176.094 -0.010 0.000 1.016 96 V CA -0.588 61.693 62.300 -0.032 0.000 0.840 96 V CB 1.920 33.752 31.823 0.014 0.000 0.994 96 V HN 0.605 nan 8.190 nan 0.000 0.431 97 V N 5.253 125.165 119.914 -0.003 0.000 2.311 97 V HA 0.348 4.468 4.120 -0.000 0.000 0.275 97 V C 0.229 176.375 176.094 0.086 0.000 1.022 97 V CA -0.736 61.594 62.300 0.050 0.000 0.830 97 V CB 1.169 33.045 31.823 0.087 0.000 1.012 97 V HN 0.802 nan 8.190 nan 0.000 0.452 98 N N 4.247 122.995 118.700 0.081 0.000 2.415 98 N HA 0.111 4.851 4.740 -0.000 0.000 0.250 98 N C 0.658 176.236 175.510 0.114 0.000 1.127 98 N CA 0.152 53.251 53.050 0.082 0.000 0.945 98 N CB 1.071 39.599 38.487 0.068 0.000 1.196 98 N HN 0.818 nan 8.380 nan 0.000 0.499 99 N N 1.386 120.160 118.700 0.123 0.000 2.325 99 N HA 0.053 4.793 4.740 -0.000 0.000 0.220 99 N C 0.011 175.570 175.510 0.081 0.000 1.176 99 N CA -0.255 52.890 53.050 0.157 0.000 0.861 99 N CB 0.311 38.951 38.487 0.255 0.000 1.230 99 N HN 0.384 nan 8.380 nan 0.000 0.479 100 A N 0.237 123.076 122.820 0.033 0.000 2.584 100 A HA 0.467 4.787 4.320 -0.000 0.000 0.239 100 A C 0.580 178.075 177.584 -0.149 0.000 1.043 100 A CA 0.915 52.934 52.037 -0.030 0.000 0.756 100 A CB -0.701 18.279 19.000 -0.035 0.000 0.963 100 A HN 0.484 nan 8.150 nan 0.000 0.511 101 G N 0.881 109.588 108.800 -0.156 0.000 2.673 101 G HA2 0.620 4.580 3.960 -0.000 0.000 0.292 101 G HA3 0.620 4.580 3.960 -0.000 0.000 0.292 101 G C -0.806 174.074 174.900 -0.033 0.000 1.450 101 G CA -0.115 44.779 45.100 -0.344 0.000 0.837 101 G HN 1.499 nan 8.290 nan 0.000 0.505 102 I N -2.149 118.481 120.570 0.100 0.000 3.174 102 I HA 0.791 4.960 4.170 -0.000 0.000 0.313 102 I C -1.252 175.103 176.117 0.397 0.000 1.155 102 I CA -1.483 59.959 61.300 0.237 0.000 0.977 102 I CB 2.408 40.469 38.000 0.101 0.000 1.248 102 I HN 0.356 nan 8.210 nan 0.000 0.453 103 L N 2.259 123.610 121.223 0.213 0.000 2.365 103 L HA 0.616 4.956 4.340 -0.000 0.000 0.273 103 L C -0.488 176.390 176.870 0.013 0.000 1.000 103 L CA -0.760 54.141 54.840 0.100 0.000 0.819 103 L CB 1.825 43.944 42.059 0.100 0.000 1.284 103 L HN 0.599 nan 8.230 nan 0.000 0.418 104 R N 1.714 122.236 120.500 0.037 0.000 2.738 104 R HA 0.234 4.574 4.340 -0.000 0.000 0.280 104 R C -1.232 175.097 176.300 0.049 0.000 1.456 104 R CA -0.773 55.345 56.100 0.030 0.000 1.612 104 R CB 0.446 30.784 30.300 0.064 0.000 1.286 104 R HN 0.522 nan 8.270 nan 0.000 0.660 105 D N 1.510 121.927 120.400 0.029 0.000 2.424 105 D HA 0.193 4.833 4.640 -0.000 0.000 0.244 105 D C 0.181 176.530 176.300 0.081 0.000 1.134 105 D CA 0.508 54.540 54.000 0.054 0.000 0.881 105 D CB 1.027 41.855 40.800 0.045 0.000 1.191 105 D HN 0.026 nan 8.370 nan 0.000 0.445 106 R N 0.149 120.717 120.500 0.114 0.000 2.725 106 R HA 0.191 4.530 4.340 -0.000 0.000 0.254 106 R C -0.848 175.542 176.300 0.151 0.000 1.076 106 R CA -0.520 55.651 56.100 0.118 0.000 0.940 106 R CB 0.971 31.327 30.300 0.094 0.000 1.260 106 R HN 0.444 nan 8.270 nan 0.000 0.466 107 S N 2.643 118.441 115.700 0.164 0.000 2.573 107 S HA 0.056 4.526 4.470 -0.000 0.000 0.277 107 S C 1.133 175.827 174.600 0.156 0.000 1.346 107 S CA -0.366 57.937 58.200 0.171 0.000 1.034 107 S CB 0.387 63.722 63.200 0.225 0.000 0.879 107 S HN 0.513 nan 8.310 nan 0.000 0.528 108 F N 2.821 122.751 119.950 -0.032 0.000 2.063 108 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 108 F C 2.532 178.336 175.800 0.008 0.000 1.109 108 F CA 2.050 60.042 58.000 -0.014 0.000 1.212 108 F CB -1.233 37.734 39.000 -0.055 0.000 0.973 108 F HN 0.796 nan 8.300 nan 0.000 0.480 109 A N -0.378 122.411 122.820 -0.053 0.000 2.125 109 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 109 A C 2.207 179.714 177.584 -0.129 0.000 1.156 109 A CA 1.514 53.461 52.037 -0.150 0.000 0.671 109 A CB -0.632 18.355 19.000 -0.021 0.000 0.794 109 A HN 0.500 nan 8.150 nan 0.000 0.459 110 R N -0.946 119.519 120.500 -0.058 0.000 2.312 110 R HA 0.298 4.638 4.340 -0.000 0.000 0.205 110 R C -0.348 175.940 176.300 -0.021 0.000 0.904 110 R CA -0.190 55.898 56.100 -0.020 0.000 1.052 110 R CB 0.055 30.373 30.300 0.031 0.000 1.014 110 R HN 0.454 nan 8.270 nan 0.000 0.503 111 I N 2.630 123.170 120.570 -0.049 0.000 2.581 111 I HA -0.066 4.103 4.170 -0.000 0.000 0.285 111 I C 0.830 176.933 176.117 -0.024 0.000 1.129 111 I CA 0.034 61.336 61.300 0.004 0.000 1.397 111 I CB 0.603 38.636 38.000 0.056 0.000 1.399 111 I HN 0.136 nan 8.210 nan 0.000 0.537 112 S N 3.640 119.353 115.700 0.023 0.000 2.634 112 S HA 0.155 4.625 4.470 -0.000 0.000 0.261 112 S C 0.769 175.399 174.600 0.050 0.000 1.271 112 S CA -0.725 57.483 58.200 0.013 0.000 0.985 112 S CB 1.262 64.476 63.200 0.023 0.000 0.968 112 S HN 0.557 nan 8.310 nan 0.000 0.568 113 D N 0.647 121.063 120.400 0.027 0.000 2.117 113 D HA -0.087 4.553 4.640 -0.000 0.000 0.197 113 D C 1.816 178.193 176.300 0.127 0.000 0.987 113 D CA 1.613 55.647 54.000 0.056 0.000 0.829 113 D CB -0.424 40.385 40.800 0.015 0.000 0.961 113 D HN 0.790 nan 8.370 nan 0.000 0.460 114 E N 1.199 121.453 120.200 0.091 0.000 2.077 114 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 114 E C 1.328 178.000 176.600 0.121 0.000 0.989 114 E CA 1.334 57.791 56.400 0.094 0.000 0.800 114 E CB -0.176 29.559 29.700 0.057 0.000 0.746 114 E HN 0.112 nan 8.360 nan 0.000 0.452 115 D N -0.172 120.303 120.400 0.125 0.000 2.149 115 D HA -0.192 4.448 4.640 -0.000 0.000 0.198 115 D C 1.601 178.029 176.300 0.214 0.000 0.990 115 D CA 1.033 55.117 54.000 0.141 0.000 0.839 115 D CB -0.573 40.304 40.800 0.129 0.000 0.948 115 D HN 0.408 nan 8.370 nan 0.000 0.460 116 W N 1.954 123.302 121.300 0.080 0.000 2.408 116 W HA -0.130 4.530 4.660 -0.000 0.000 0.311 116 W C 1.378 177.996 176.519 0.166 0.000 1.190 116 W CA 0.983 58.401 57.345 0.121 0.000 1.321 116 W CB -0.156 29.314 29.460 0.016 0.000 1.143 116 W HN -0.118 nan 8.180 nan 0.000 0.501 117 D N 0.893 121.482 120.400 0.315 0.000 2.104 117 D HA -0.233 4.407 4.640 -0.000 0.000 0.194 117 D C 2.109 178.485 176.300 0.126 0.000 0.994 117 D CA 1.933 56.059 54.000 0.209 0.000 0.830 117 D CB -0.707 40.204 40.800 0.185 0.000 0.959 117 D HN 0.237 nan 8.370 nan 0.000 0.452 118 I N 0.513 121.149 120.570 0.110 0.000 2.315 118 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 118 I C 1.978 178.145 176.117 0.084 0.000 1.117 118 I CA 0.649 61.998 61.300 0.083 0.000 1.404 118 I CB 0.179 38.219 38.000 0.066 0.000 1.071 118 I HN -0.083 nan 8.210 nan 0.000 0.419 119 I N 0.385 121.006 120.570 0.085 0.000 2.179 119 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 119 I C 2.412 178.518 176.117 -0.018 0.000 1.088 119 I CA 1.801 63.154 61.300 0.088 0.000 1.357 119 I CB -1.672 36.329 38.000 0.000 0.000 1.051 119 I HN 0.313 nan 8.210 nan 0.000 0.409 120 H N 0.318 119.282 119.070 -0.177 0.000 2.395 120 H HA 0.019 4.575 4.556 -0.000 0.000 0.299 120 H C 2.368 177.675 175.328 -0.034 0.000 1.070 120 H CA 1.064 57.007 56.048 -0.175 0.000 1.356 120 H CB -0.034 29.532 29.762 -0.327 0.000 1.401 120 H HN 0.186 nan 8.280 nan 0.000 0.524 121 R N -0.194 120.367 120.500 0.101 0.000 2.081 121 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 121 R C 2.073 178.406 176.300 0.054 0.000 1.131 121 R CA 1.452 57.602 56.100 0.083 0.000 0.960 121 R CB -0.321 30.025 30.300 0.077 0.000 0.856 121 R HN 0.178 nan 8.270 nan 0.000 0.436 122 V N 0.017 119.946 119.914 0.026 0.000 2.302 122 V HA -0.172 3.948 4.120 -0.000 0.000 0.243 122 V C 2.192 178.236 176.094 -0.083 0.000 1.036 122 V CA 1.488 63.761 62.300 -0.044 0.000 1.020 122 V CB -0.551 31.211 31.823 -0.103 0.000 0.657 122 V HN 0.350 nan 8.190 nan 0.000 0.453 123 H N -1.035 117.995 119.070 -0.066 0.000 2.284 123 H HA -0.047 4.509 4.556 -0.000 0.000 0.304 123 H C 2.070 177.352 175.328 -0.077 0.000 1.069 123 H CA 2.025 58.014 56.048 -0.099 0.000 1.327 123 H CB 0.143 29.774 29.762 -0.219 0.000 1.387 123 H HN 0.254 nan 8.280 nan 0.000 0.498 124 L N 0.507 121.752 121.223 0.037 0.000 2.185 124 L HA 0.086 4.426 4.340 -0.000 0.000 0.198 124 L C 2.597 179.523 176.870 0.095 0.000 1.079 124 L CA 1.160 56.014 54.840 0.024 0.000 0.780 124 L CB -0.500 41.534 42.059 -0.042 0.000 0.955 124 L HN -0.098 nan 8.230 nan 0.000 0.462 125 R N -0.605 119.958 120.500 0.105 0.000 2.096 125 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 125 R C 2.042 178.469 176.300 0.210 0.000 1.127 125 R CA 1.331 57.540 56.100 0.181 0.000 0.968 125 R CB -0.631 29.756 30.300 0.145 0.000 0.861 125 R HN 0.575 nan 8.270 nan 0.000 0.440 126 G N -0.476 108.393 108.800 0.114 0.000 2.453 126 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.215 126 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.215 126 G C 1.420 176.361 174.900 0.069 0.000 1.201 126 G CA 0.932 46.074 45.100 0.070 0.000 0.784 126 G HN 0.321 nan 8.290 nan 0.000 0.545 127 S N 0.515 116.261 115.700 0.077 0.000 2.374 127 S HA -0.179 4.291 4.470 -0.000 0.000 0.227 127 S C 1.900 176.560 174.600 0.101 0.000 1.037 127 S CA 1.510 59.756 58.200 0.077 0.000 1.024 127 S CB -0.415 62.832 63.200 0.079 0.000 0.861 127 S HN 0.442 nan 8.310 nan 0.000 0.456 128 F N 2.609 122.559 119.950 -0.000 0.000 2.102 128 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 128 F C 2.441 178.240 175.800 -0.002 0.000 1.105 128 F CA 1.537 59.529 58.000 -0.012 0.000 1.239 128 F CB -0.589 38.401 39.000 -0.015 0.000 0.991 128 F HN 0.078 nan 8.300 nan 0.000 0.474 129 Q N 0.430 120.093 119.800 -0.229 0.000 2.061 129 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 129 Q C 2.581 178.447 176.000 -0.223 0.000 0.984 129 Q CA 1.945 57.556 55.803 -0.320 0.000 0.846 129 Q CB -1.099 27.599 28.738 -0.067 0.000 0.902 129 Q HN 0.434 nan 8.270 nan 0.000 0.421 130 V N 0.795 120.649 119.914 -0.100 0.000 2.343 130 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 130 V C 2.267 178.336 176.094 -0.042 0.000 1.051 130 V CA 2.179 64.449 62.300 -0.050 0.000 1.036 130 V CB -0.833 30.984 31.823 -0.010 0.000 0.654 130 V HN 0.396 nan 8.190 nan 0.000 0.451 131 T N -0.740 113.783 114.554 -0.051 0.000 2.857 131 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 131 T C 2.030 176.738 174.700 0.015 0.000 1.048 131 T CA 1.241 63.355 62.100 0.023 0.000 1.139 131 T CB -0.200 68.696 68.868 0.047 0.000 0.874 131 T HN 0.359 nan 8.240 nan 0.000 0.455 132 R N 1.079 121.457 120.500 -0.203 0.000 2.081 132 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 132 R C 2.584 178.861 176.300 -0.039 0.000 1.131 132 R CA 1.413 57.379 56.100 -0.223 0.000 0.960 132 R CB -0.437 29.507 30.300 -0.593 0.000 0.856 132 R HN 0.365 nan 8.270 nan 0.000 0.436 133 A N 0.487 123.273 122.820 -0.057 0.000 1.933 133 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 133 A C 2.223 179.899 177.584 0.154 0.000 1.175 133 A CA 1.731 53.787 52.037 0.032 0.000 0.628 133 A CB -0.541 18.462 19.000 0.005 0.000 0.814 133 A HN 0.533 nan 8.150 nan 0.000 0.444 134 A N -1.959 120.954 122.820 0.155 0.000 2.072 134 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 134 A C 1.936 179.656 177.584 0.226 0.000 1.156 134 A CA 0.715 52.872 52.037 0.200 0.000 0.701 134 A CB -0.677 18.394 19.000 0.119 0.000 0.816 134 A HN 0.817 nan 8.150 nan 0.000 0.458 135 W N 1.130 122.435 121.300 0.009 0.000 2.333 135 W HA -0.175 4.485 4.660 -0.000 0.000 0.316 135 W C 1.615 178.115 176.519 -0.032 0.000 1.215 135 W CA 2.029 59.365 57.345 -0.015 0.000 1.278 135 W CB -0.169 29.272 29.460 -0.032 0.000 1.154 135 W HN 0.506 nan 8.180 nan 0.000 0.486 136 E N -0.989 119.229 120.200 0.031 0.000 2.204 136 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 136 E C 1.668 178.129 176.600 -0.232 0.000 0.989 136 E CA 1.265 57.584 56.400 -0.135 0.000 0.824 136 E CB -0.330 29.299 29.700 -0.119 0.000 0.756 136 E HN 0.473 nan 8.360 nan 0.000 0.477 137 H N -0.043 118.994 119.070 -0.054 0.000 2.353 137 H HA -0.075 4.481 4.556 -0.000 0.000 0.300 137 H C 2.058 177.320 175.328 -0.110 0.000 1.090 137 H CA 1.481 57.492 56.048 -0.061 0.000 1.327 137 H CB 0.031 29.774 29.762 -0.032 0.000 1.383 137 H HN 0.086 nan 8.280 nan 0.000 0.508 138 M N 0.219 119.777 119.600 -0.070 0.000 2.175 138 M HA -0.147 4.333 4.480 -0.000 0.000 0.264 138 M C 2.019 178.155 176.300 -0.273 0.000 1.063 138 M CA 1.509 56.696 55.300 -0.188 0.000 1.119 138 M CB -0.026 32.385 32.600 -0.315 0.000 1.377 138 M HN 0.138 nan 8.290 nan 0.000 0.415 139 K N 0.674 120.845 120.400 -0.381 0.000 2.097 139 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 139 K C 2.501 179.005 176.600 -0.161 0.000 1.050 139 K CA 1.731 57.828 56.287 -0.317 0.000 0.938 139 K CB -0.224 32.076 32.500 -0.334 0.000 0.718 139 K HN 0.298 nan 8.250 nan 0.000 0.442 140 K N 1.325 121.652 120.400 -0.121 0.000 2.057 140 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 140 K C 1.872 178.444 176.600 -0.046 0.000 1.050 140 K CA 1.685 57.931 56.287 -0.067 0.000 0.935 140 K CB -0.762 31.709 32.500 -0.048 0.000 0.715 140 K HN 0.335 nan 8.250 nan 0.000 0.439 141 Q N -0.702 119.076 119.800 -0.038 0.000 2.378 141 Q HA 0.014 4.354 4.340 -0.000 0.000 0.205 141 Q C -0.051 175.938 176.000 -0.020 0.000 0.954 141 Q CA 0.548 56.339 55.803 -0.020 0.000 0.901 141 Q CB 0.317 29.056 28.738 0.002 0.000 0.981 141 Q HN 0.319 nan 8.270 nan 0.000 0.483 142 K N -0.286 120.083 120.400 -0.052 0.000 3.150 142 K HA -0.219 4.101 4.320 -0.000 0.000 0.267 142 K C -1.246 175.358 176.600 0.006 0.000 1.028 142 K CA 1.038 57.290 56.287 -0.057 0.000 0.753 142 K CB -2.382 30.094 32.500 -0.040 0.000 1.288 142 K HN 0.569 nan 8.250 nan 0.000 0.473 143 Y N -1.966 118.224 120.300 -0.184 0.000 2.424 143 Y HA 0.520 5.070 4.550 -0.000 0.000 0.323 143 Y C -0.035 175.738 175.900 -0.211 0.000 1.174 143 Y CA 0.090 58.071 58.100 -0.199 0.000 1.060 143 Y CB 1.994 40.357 38.460 -0.162 0.000 1.314 143 Y HN 0.398 nan 8.280 nan 0.000 0.439 144 G N 5.079 113.431 108.800 -0.747 0.000 2.732 144 G HA2 0.642 4.602 3.960 -0.000 0.000 0.296 144 G HA3 0.642 4.602 3.960 -0.000 0.000 0.296 144 G C -2.300 172.245 174.900 -0.591 0.000 1.448 144 G CA -1.144 43.653 45.100 -0.507 0.000 0.911 144 G HN 0.417 nan 8.290 nan 0.000 0.528 145 R N 0.958 121.259 120.500 -0.330 0.000 2.514 145 R HA 0.521 4.861 4.340 -0.000 0.000 0.296 145 R C -1.201 175.063 176.300 -0.060 0.000 1.012 145 R CA -0.627 55.357 56.100 -0.194 0.000 0.897 145 R CB 1.932 32.140 30.300 -0.154 0.000 1.184 145 R HN 0.519 nan 8.270 nan 0.000 0.440 146 I N 3.717 124.288 120.570 0.002 0.000 2.545 146 I HA 0.453 4.623 4.170 -0.000 0.000 0.292 146 I C -0.273 175.876 176.117 0.053 0.000 1.040 146 I CA -0.921 60.406 61.300 0.045 0.000 1.068 146 I CB 2.058 40.120 38.000 0.103 0.000 1.251 146 I HN 0.246 nan 8.210 nan 0.000 0.424 147 I N 6.046 126.644 120.570 0.047 0.000 2.433 147 I HA 0.435 4.605 4.170 -0.000 0.000 0.292 147 I C -0.272 175.883 176.117 0.065 0.000 1.001 147 I CA -0.725 60.605 61.300 0.050 0.000 1.119 147 I CB 1.789 39.797 38.000 0.013 0.000 1.289 147 I HN 0.415 nan 8.210 nan 0.000 0.438 148 M N 4.713 124.356 119.600 0.072 0.000 2.363 148 M HA 0.350 4.830 4.480 -0.000 0.000 0.343 148 M C -0.024 176.324 176.300 0.080 0.000 1.165 148 M CA -0.452 54.891 55.300 0.071 0.000 1.046 148 M CB 1.190 33.825 32.600 0.058 0.000 1.648 148 M HN 0.391 nan 8.290 nan 0.000 0.452 149 T N 1.503 116.110 114.554 0.089 0.000 2.801 149 T HA 0.348 4.698 4.350 -0.000 0.000 0.306 149 T C 0.503 175.238 174.700 0.058 0.000 1.020 149 T CA -0.226 61.936 62.100 0.105 0.000 0.948 149 T CB 0.995 69.955 68.868 0.154 0.000 0.962 149 T HN 0.665 nan 8.240 nan 0.000 0.465 150 S N 2.435 118.157 115.700 0.036 0.000 2.495 150 S HA 0.840 5.310 4.470 -0.000 0.000 0.273 150 S C 0.115 174.716 174.600 0.001 0.000 1.156 150 S CA -0.437 57.749 58.200 -0.024 0.000 1.032 150 S CB 0.557 63.739 63.200 -0.030 0.000 1.160 150 S HN 0.913 nan 8.310 nan 0.000 0.489 151 S N -1.154 114.542 115.700 -0.007 0.000 2.587 151 S HA 0.660 5.130 4.470 -0.000 0.000 0.269 151 S C 0.431 175.083 174.600 0.087 0.000 1.154 151 S CA -0.164 58.084 58.200 0.081 0.000 0.824 151 S CB 0.754 64.044 63.200 0.149 0.000 1.118 151 S HN 0.979 nan 8.310 nan 0.000 0.462 152 A N 1.903 124.823 122.820 0.168 0.000 1.940 152 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 152 A C 2.371 180.108 177.584 0.255 0.000 1.176 152 A CA 2.489 54.681 52.037 0.258 0.000 0.631 152 A CB -1.627 17.568 19.000 0.325 0.000 0.814 152 A HN 1.735 nan 8.150 nan 0.000 0.446 153 S N -0.379 115.454 115.700 0.221 0.000 2.382 153 S HA -0.010 4.460 4.470 -0.000 0.000 0.228 153 S C 2.026 176.707 174.600 0.135 0.000 1.027 153 S CA 1.441 59.767 58.200 0.209 0.000 0.991 153 S CB -1.162 62.194 63.200 0.260 0.000 0.823 153 S HN 0.683 nan 8.310 nan 0.000 0.469 154 G N 1.891 110.727 108.800 0.059 0.000 2.421 154 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.216 154 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.216 154 G C 1.432 176.299 174.900 -0.054 0.000 1.171 154 G CA 0.971 46.059 45.100 -0.019 0.000 0.775 154 G HN 0.574 nan 8.290 nan 0.000 0.543 155 I N -1.122 119.362 120.570 -0.143 0.000 2.252 155 I HA -0.095 4.075 4.170 -0.000 0.000 0.245 155 I C 2.140 177.989 176.117 -0.447 0.000 1.102 155 I CA 1.065 62.132 61.300 -0.389 0.000 1.385 155 I CB -0.068 37.541 38.000 -0.651 0.000 1.064 155 I HN 0.212 nan 8.210 nan 0.000 0.414 156 Y N 0.135 120.445 120.300 0.016 0.000 2.483 156 Y HA 0.441 4.991 4.550 -0.000 0.000 0.258 156 Y C 1.222 177.147 175.900 0.042 0.000 1.083 156 Y CA 0.189 58.303 58.100 0.023 0.000 1.283 156 Y CB 0.375 38.846 38.460 0.018 0.000 1.178 156 Y HN 0.125 nan 8.280 nan 0.000 0.515 157 G N 1.579 110.485 108.800 0.176 0.000 2.692 157 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.686 157 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.686 157 G C -1.392 173.602 174.900 0.156 0.000 1.243 157 G CA -0.554 44.627 45.100 0.135 0.000 0.782 157 G HN 0.314 nan 8.290 nan 0.000 0.625 158 N N -0.963 117.819 118.700 0.136 0.000 2.452 158 N HA 0.511 5.251 4.740 -0.000 0.000 0.277 158 N C -0.735 174.876 175.510 0.168 0.000 1.078 158 N CA -0.639 52.507 53.050 0.159 0.000 0.947 158 N CB 1.167 39.749 38.487 0.158 0.000 1.655 158 N HN 0.709 nan 8.380 nan 0.000 0.490 159 F N 3.010 123.000 119.950 0.065 0.000 2.608 159 F HA 0.292 4.819 4.527 -0.000 0.000 0.380 159 F C 1.718 177.562 175.800 0.073 0.000 1.083 159 F CA 2.034 60.073 58.000 0.065 0.000 1.266 159 F CB 0.429 39.460 39.000 0.051 0.000 1.076 159 F HN 0.795 nan 8.300 nan 0.000 0.574 160 G N 4.055 112.967 108.800 0.186 0.000 2.159 160 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.256 160 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.256 160 G C 0.232 175.226 174.900 0.156 0.000 0.977 160 G CA 0.364 45.602 45.100 0.231 0.000 0.652 160 G HN 0.666 nan 8.290 nan 0.000 0.531 161 Q N -1.047 118.835 119.800 0.137 0.000 2.139 161 Q HA 0.598 4.938 4.340 -0.000 0.000 0.301 161 Q C 1.791 177.906 176.000 0.191 0.000 0.874 161 Q CA 0.295 56.189 55.803 0.151 0.000 1.116 161 Q CB 0.905 29.721 28.738 0.129 0.000 1.278 161 Q HN 0.564 nan 8.270 nan 0.000 0.426 162 A N 0.982 123.925 122.820 0.206 0.000 1.933 162 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 162 A C 1.875 179.666 177.584 0.344 0.000 1.175 162 A CA 1.791 53.972 52.037 0.241 0.000 0.628 162 A CB -0.256 18.895 19.000 0.251 0.000 0.814 162 A HN 0.354 nan 8.150 nan 0.000 0.444 163 N N -0.889 118.037 118.700 0.377 0.000 2.025 163 N HA -0.224 4.516 4.740 -0.000 0.000 0.194 163 N C 1.644 177.145 175.510 -0.014 0.000 1.044 163 N CA 2.200 55.393 53.050 0.239 0.000 0.851 163 N CB -0.649 37.994 38.487 0.259 0.000 1.036 163 N HN 0.569 nan 8.380 nan 0.000 0.422 164 Y N 0.929 121.163 120.300 -0.112 0.000 2.242 164 Y HA -0.122 4.428 4.550 -0.000 0.000 0.291 164 Y C 2.652 178.422 175.900 -0.217 0.000 1.137 164 Y CA 2.150 60.100 58.100 -0.249 0.000 1.181 164 Y CB -0.487 37.879 38.460 -0.158 0.000 0.989 164 Y HN 0.253 nan 8.280 nan 0.000 0.527 165 S N 0.076 115.824 115.700 0.080 0.000 2.428 165 S HA -0.097 4.373 4.470 -0.000 0.000 0.230 165 S C 2.133 176.700 174.600 -0.055 0.000 1.014 165 S CA 0.624 58.827 58.200 0.006 0.000 0.957 165 S CB -0.776 62.489 63.200 0.109 0.000 0.784 165 S HN 0.503 nan 8.310 nan 0.000 0.499 166 A N 2.120 124.936 122.820 -0.007 0.000 1.873 166 A HA 0.351 4.671 4.320 -0.000 0.000 0.215 166 A C 2.555 180.081 177.584 -0.098 0.000 1.186 166 A CA 1.634 53.705 52.037 0.056 0.000 0.616 166 A CB -1.488 17.683 19.000 0.283 0.000 0.823 166 A HN 0.850 nan 8.150 nan 0.000 0.442 167 A N -0.363 122.190 122.820 -0.445 0.000 1.873 167 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 167 A C 2.064 179.403 177.584 -0.409 0.000 1.186 167 A CA 1.799 53.446 52.037 -0.650 0.000 0.616 167 A CB -0.346 18.012 19.000 -1.070 0.000 0.823 167 A HN 0.311 nan 8.150 nan 0.000 0.442 168 K N -0.654 119.460 120.400 -0.477 0.000 2.097 168 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 168 K C 1.736 178.228 176.600 -0.179 0.000 1.049 168 K CA 1.019 57.086 56.287 -0.365 0.000 0.933 168 K CB -0.756 31.468 32.500 -0.460 0.000 0.717 168 K HN 0.421 nan 8.250 nan 0.000 0.442 169 L N 0.398 121.545 121.223 -0.126 0.000 2.341 169 L HA 0.070 4.410 4.340 -0.000 0.000 0.214 169 L C 2.001 178.858 176.870 -0.023 0.000 1.115 169 L CA 1.212 56.021 54.840 -0.052 0.000 0.820 169 L CB -0.698 41.353 42.059 -0.013 0.000 0.944 169 L HN 0.211 nan 8.230 nan 0.000 0.452 170 G N -0.468 108.311 108.800 -0.036 0.000 2.440 170 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 170 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 170 G C 1.588 176.478 174.900 -0.018 0.000 1.154 170 G CA 1.027 46.120 45.100 -0.011 0.000 0.767 170 G HN 0.390 nan 8.290 nan 0.000 0.552 171 L N -0.318 120.880 121.223 -0.041 0.000 2.083 171 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 171 L C 2.673 179.544 176.870 0.001 0.000 1.083 171 L CA 0.563 55.394 54.840 -0.015 0.000 0.752 171 L CB -0.389 41.658 42.059 -0.021 0.000 0.899 171 L HN 0.249 nan 8.230 nan 0.000 0.433 172 L N 0.147 121.365 121.223 -0.007 0.000 2.046 172 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 172 L C 2.336 179.221 176.870 0.024 0.000 1.077 172 L CA 2.099 56.943 54.840 0.006 0.000 0.747 172 L CB -1.136 40.920 42.059 -0.006 0.000 0.896 172 L HN 0.124 nan 8.230 nan 0.000 0.432 173 G N -0.294 108.521 108.800 0.025 0.000 2.440 173 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 173 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 173 G C 1.571 176.479 174.900 0.012 0.000 1.154 173 G CA 0.992 46.108 45.100 0.027 0.000 0.767 173 G HN 0.424 nan 8.290 nan 0.000 0.552 174 L N 1.519 122.746 121.223 0.007 0.000 1.989 174 L HA 0.092 4.431 4.340 -0.000 0.000 0.211 174 L C 3.076 179.952 176.870 0.011 0.000 1.071 174 L CA 2.341 57.184 54.840 0.004 0.000 0.749 174 L CB -0.930 41.142 42.059 0.021 0.000 0.890 174 L HN 0.241 nan 8.230 nan 0.000 0.431 175 A N -0.473 122.362 122.820 0.025 0.000 1.940 175 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 175 A C 2.074 179.680 177.584 0.037 0.000 1.176 175 A CA 1.884 53.944 52.037 0.038 0.000 0.631 175 A CB -0.877 18.148 19.000 0.041 0.000 0.814 175 A HN 0.627 nan 8.150 nan 0.000 0.446 176 N N 0.258 118.977 118.700 0.032 0.000 2.104 176 N HA -0.102 4.638 4.740 -0.000 0.000 0.190 176 N C 1.885 177.413 175.510 0.030 0.000 1.024 176 N CA 1.751 54.822 53.050 0.036 0.000 0.853 176 N CB -0.407 38.107 38.487 0.045 0.000 1.008 176 N HN 0.457 nan 8.380 nan 0.000 0.424 177 S N 0.357 116.065 115.700 0.015 0.000 2.406 177 S HA 0.192 4.662 4.470 -0.000 0.000 0.224 177 S C 2.046 176.648 174.600 0.003 0.000 1.030 177 S CA 0.112 58.313 58.200 0.002 0.000 0.958 177 S CB 0.101 63.288 63.200 -0.022 0.000 0.811 177 S HN 0.208 nan 8.310 nan 0.000 0.489 178 L N 1.458 122.677 121.223 -0.007 0.000 2.046 178 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 178 L C 2.835 179.805 176.870 0.166 0.000 1.077 178 L CA 1.167 56.016 54.840 0.015 0.000 0.747 178 L CB -0.846 41.210 42.059 -0.004 0.000 0.896 178 L HN 0.308 nan 8.230 nan 0.000 0.432 179 A N 0.751 123.644 122.820 0.121 0.000 1.903 179 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 179 A C 2.197 179.851 177.584 0.118 0.000 1.191 179 A CA 2.020 54.128 52.037 0.118 0.000 0.638 179 A CB -0.755 18.285 19.000 0.067 0.000 0.823 179 A HN 0.401 nan 8.150 nan 0.000 0.451 180 I N -0.918 119.707 120.570 0.092 0.000 2.202 180 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 180 I C 2.481 178.670 176.117 0.119 0.000 1.091 180 I CA 1.590 62.940 61.300 0.083 0.000 1.368 180 I CB -0.521 37.511 38.000 0.053 0.000 1.058 180 I HN 0.401 nan 8.210 nan 0.000 0.410 181 E N 0.791 121.083 120.200 0.154 0.000 2.152 181 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 181 E C 2.259 179.078 176.600 0.366 0.000 0.983 181 E CA 1.027 57.566 56.400 0.231 0.000 0.818 181 E CB -0.173 29.642 29.700 0.192 0.000 0.758 181 E HN 0.581 nan 8.360 nan 0.000 0.467 182 G N 1.091 110.144 108.800 0.422 0.000 2.494 182 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 182 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 182 G C 1.468 176.425 174.900 0.094 0.000 1.140 182 G CA 0.038 45.288 45.100 0.251 0.000 0.801 182 G HN 0.060 nan 8.290 nan 0.000 0.536 183 R N 0.988 121.567 120.500 0.132 0.000 2.096 183 R HA -0.178 4.162 4.340 -0.000 0.000 0.240 183 R C 2.823 179.163 176.300 0.067 0.000 1.139 183 R CA 2.229 58.399 56.100 0.117 0.000 0.952 183 R CB -0.176 30.180 30.300 0.094 0.000 0.854 183 R HN 0.357 nan 8.270 nan 0.000 0.436 184 K N -0.974 119.455 120.400 0.049 0.000 2.442 184 K HA 0.095 4.415 4.320 -0.000 0.000 0.198 184 K C 1.274 177.870 176.600 -0.007 0.000 1.042 184 K CA 1.485 57.787 56.287 0.026 0.000 0.958 184 K CB -0.058 32.460 32.500 0.029 0.000 0.766 184 K HN 0.213 nan 8.250 nan 0.000 0.474 185 S N 1.549 117.226 115.700 -0.038 0.000 2.582 185 S HA 0.186 4.656 4.470 -0.000 0.000 0.234 185 S C 0.258 174.772 174.600 -0.144 0.000 0.961 185 S CA 0.070 58.211 58.200 -0.099 0.000 0.953 185 S CB -0.603 62.497 63.200 -0.167 0.000 0.800 185 S HN 0.703 nan 8.310 nan 0.000 0.471 186 N N 1.668 120.293 118.700 -0.126 0.000 2.721 186 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 186 N C -0.819 174.402 175.510 -0.482 0.000 1.072 186 N CA 0.498 53.396 53.050 -0.253 0.000 0.710 186 N CB -1.769 36.613 38.487 -0.175 0.000 0.993 186 N HN 0.519 nan 8.380 nan 0.000 0.547 187 I N 1.103 121.469 120.570 -0.340 0.000 2.339 187 I HA 0.218 4.388 4.170 -0.000 0.000 0.290 187 I C 0.365 176.433 176.117 -0.082 0.000 0.994 187 I CA -0.610 60.479 61.300 -0.351 0.000 1.191 187 I CB 0.908 38.664 38.000 -0.406 0.000 1.343 187 I HN 0.150 nan 8.210 nan 0.000 0.458 188 H N 4.452 123.428 119.070 -0.157 0.000 2.492 188 H HA 0.448 5.004 4.556 -0.000 0.000 0.345 188 H C -1.020 174.297 175.328 -0.019 0.000 1.136 188 H CA -0.786 55.214 56.048 -0.079 0.000 1.202 188 H CB 2.478 32.165 29.762 -0.126 0.000 1.524 188 H HN 0.513 nan 8.280 nan 0.000 0.506 189 C N 4.084 123.480 119.300 0.161 0.000 2.396 189 C HA 0.433 4.893 4.460 -0.000 0.000 0.321 189 C C -0.934 174.115 174.990 0.098 0.000 1.233 189 C CA -0.486 58.607 59.018 0.124 0.000 1.440 189 C CB -0.191 27.633 27.740 0.140 0.000 2.110 189 C HN 0.832 nan 8.230 nan 0.000 0.473 190 N N 2.563 121.322 118.700 0.099 0.000 2.357 190 N HA 0.562 5.302 4.740 -0.000 0.000 0.284 190 N C -1.298 174.290 175.510 0.131 0.000 1.236 190 N CA -0.321 52.812 53.050 0.137 0.000 0.774 190 N CB 2.584 41.182 38.487 0.186 0.000 1.534 190 N HN 0.613 nan 8.380 nan 0.000 0.478 191 T N 1.150 115.794 114.554 0.149 0.000 2.841 191 T HA 0.630 4.980 4.350 -0.000 0.000 0.283 191 T C 0.157 174.963 174.700 0.177 0.000 1.000 191 T CA -0.559 61.608 62.100 0.111 0.000 0.977 191 T CB 1.006 69.897 68.868 0.037 0.000 0.979 191 T HN 0.445 nan 8.240 nan 0.000 0.446 192 I N -0.532 120.128 120.570 0.151 0.000 2.693 192 I HA 0.954 5.124 4.170 -0.000 0.000 0.303 192 I C -0.479 175.719 176.117 0.135 0.000 1.025 192 I CA -1.500 59.907 61.300 0.179 0.000 1.086 192 I CB 1.969 40.068 38.000 0.165 0.000 1.268 192 I HN 0.636 nan 8.210 nan 0.000 0.440 193 A N 5.574 128.483 122.820 0.149 0.000 2.483 193 A HA 0.748 5.068 4.320 -0.000 0.000 0.308 193 A C -2.732 174.963 177.584 0.184 0.000 1.291 193 A CA -1.428 50.694 52.037 0.142 0.000 0.774 193 A CB 0.121 19.188 19.000 0.112 0.000 1.134 193 A HN 0.610 nan 8.150 nan 0.000 0.471 194 P HA 0.376 nan 4.420 nan 0.000 0.280 194 P C -1.086 176.322 177.300 0.180 0.000 1.272 194 P CA -0.639 62.580 63.100 0.198 0.000 0.819 194 P CB 1.244 33.070 31.700 0.210 0.000 1.122 195 N N -0.398 118.405 118.700 0.171 0.000 2.558 195 N HA 0.530 5.270 4.740 -0.000 0.000 0.285 195 N C -1.394 174.185 175.510 0.115 0.000 1.112 195 N CA -0.236 52.898 53.050 0.140 0.000 0.857 195 N CB 2.099 40.676 38.487 0.149 0.000 1.376 195 N HN 0.513 nan 8.380 nan 0.000 0.526 196 A N 0.718 123.582 122.820 0.073 0.000 2.574 196 A HA 0.761 5.081 4.320 -0.000 0.000 0.297 196 A C -0.049 177.532 177.584 -0.004 0.000 1.062 196 A CA -0.736 51.318 52.037 0.028 0.000 0.686 196 A CB 1.287 20.289 19.000 0.004 0.000 1.285 196 A HN 0.444 nan 8.150 nan 0.000 0.403 197 G N 0.958 109.740 108.800 -0.030 0.000 2.361 197 G HA2 0.553 4.512 3.960 -0.000 0.000 0.260 197 G HA3 0.553 4.512 3.960 -0.000 0.000 0.260 197 G C 0.226 175.085 174.900 -0.068 0.000 1.261 197 G CA 0.798 45.869 45.100 -0.048 0.000 0.897 197 G HN 1.952 nan 8.290 nan 0.000 0.499 198 S N 0.979 116.631 115.700 -0.081 0.000 2.661 198 S HA 0.381 4.851 4.470 -0.000 0.000 0.268 198 S C 1.173 175.684 174.600 -0.149 0.000 1.162 198 S CA -0.451 57.690 58.200 -0.098 0.000 0.817 198 S CB 1.163 64.316 63.200 -0.079 0.000 1.141 198 S HN 0.859 nan 8.310 nan 0.000 0.477 199 R N 0.069 120.462 120.500 -0.179 0.000 2.120 199 R HA 0.062 4.402 4.340 -0.000 0.000 0.234 199 R C 1.829 177.777 176.300 -0.587 0.000 1.123 199 R CA 1.501 57.412 56.100 -0.314 0.000 0.975 199 R CB -0.631 29.518 30.300 -0.251 0.000 0.866 199 R HN 0.648 nan 8.270 nan 0.000 0.446 200 M N 0.540 119.898 119.600 -0.403 0.000 2.229 200 M HA -0.073 4.407 4.480 -0.000 0.000 0.264 200 M C 1.508 177.664 176.300 -0.240 0.000 1.063 200 M CA 1.561 56.654 55.300 -0.345 0.000 1.114 200 M CB 0.181 32.763 32.600 -0.030 0.000 1.387 200 M HN 0.217 nan 8.290 nan 0.000 0.420 201 T N -0.891 113.558 114.554 -0.175 0.000 3.040 201 T HA 0.047 4.397 4.350 -0.000 0.000 0.250 201 T C 1.446 176.082 174.700 -0.107 0.000 1.058 201 T CA 0.187 62.226 62.100 -0.102 0.000 0.988 201 T CB 0.190 69.028 68.868 -0.050 0.000 0.993 201 T HN 0.358 nan 8.240 nan 0.000 0.519 202 Q N 0.568 120.273 119.800 -0.159 0.000 2.152 202 Q HA -0.130 4.210 4.340 -0.000 0.000 0.206 202 Q C 2.342 178.288 176.000 -0.091 0.000 0.985 202 Q CA 2.030 57.756 55.803 -0.128 0.000 0.863 202 Q CB -0.151 28.487 28.738 -0.167 0.000 0.904 202 Q HN 0.651 nan 8.270 nan 0.000 0.422 203 T N -2.211 112.285 114.554 -0.097 0.000 2.951 203 T HA -0.055 4.295 4.350 -0.000 0.000 0.268 203 T C 1.809 176.498 174.700 -0.018 0.000 1.073 203 T CA 1.137 63.216 62.100 -0.035 0.000 1.134 203 T CB -0.197 68.679 68.868 0.014 0.000 0.884 203 T HN 0.254 nan 8.240 nan 0.000 0.479 204 V N -1.255 118.644 119.914 -0.026 0.000 3.565 204 V HA 0.453 4.573 4.120 -0.000 0.000 0.260 204 V C 0.801 176.885 176.094 -0.016 0.000 1.231 204 V CA -0.455 61.837 62.300 -0.014 0.000 1.100 204 V CB -0.804 31.015 31.823 -0.007 0.000 0.807 204 V HN 0.551 nan 8.190 nan 0.000 0.454 205 M N 0.403 119.988 119.600 -0.024 0.000 2.508 205 M HA 0.733 5.213 4.480 -0.000 0.000 0.327 205 M C -2.881 173.406 176.300 -0.022 0.000 1.160 205 M CA -2.018 53.270 55.300 -0.020 0.000 0.980 205 M CB 0.931 33.522 32.600 -0.016 0.000 1.693 205 M HN -0.217 nan 8.290 nan 0.000 0.452 206 P HA -0.002 nan 4.420 nan 0.000 0.267 206 P C 0.736 178.025 177.300 -0.018 0.000 1.200 206 P CA 0.007 63.097 63.100 -0.016 0.000 0.772 206 P CB 0.600 32.293 31.700 -0.012 0.000 0.855 207 E N 1.503 121.692 120.200 -0.019 0.000 2.114 207 E HA -0.271 4.079 4.350 -0.000 0.000 0.199 207 E C 1.750 178.339 176.600 -0.018 0.000 1.008 207 E CA 2.196 58.583 56.400 -0.021 0.000 0.810 207 E CB -1.097 28.591 29.700 -0.019 0.000 0.739 207 E HN 0.712 nan 8.360 nan 0.000 0.456 208 D N -0.943 119.450 120.400 -0.012 0.000 2.178 208 D HA -0.123 4.517 4.640 -0.000 0.000 0.202 208 D C 2.226 178.524 176.300 -0.003 0.000 0.974 208 D CA 1.132 55.128 54.000 -0.007 0.000 0.841 208 D CB -0.699 40.099 40.800 -0.003 0.000 0.953 208 D HN 0.366 nan 8.370 nan 0.000 0.478 209 L N 0.385 121.606 121.223 -0.004 0.000 2.044 209 L HA 0.066 4.406 4.340 -0.000 0.000 0.205 209 L C 2.795 179.662 176.870 -0.004 0.000 1.075 209 L CA 1.423 56.264 54.840 0.001 0.000 0.747 209 L CB -0.759 41.300 42.059 -0.000 0.000 0.903 209 L HN 0.171 nan 8.230 nan 0.000 0.435 210 V N 0.358 120.261 119.914 -0.018 0.000 2.278 210 V HA -0.373 3.747 4.120 -0.000 0.000 0.251 210 V C 2.985 179.056 176.094 -0.038 0.000 1.062 210 V CA 2.485 64.766 62.300 -0.033 0.000 1.038 210 V CB -1.598 30.198 31.823 -0.044 0.000 0.646 210 V HN 0.689 nan 8.190 nan 0.000 0.447 211 E N -0.436 119.744 120.200 -0.032 0.000 2.106 211 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 211 E C 2.135 178.716 176.600 -0.032 0.000 0.984 211 E CA 1.646 58.024 56.400 -0.036 0.000 0.806 211 E CB -0.712 28.974 29.700 -0.024 0.000 0.750 211 E HN 0.743 nan 8.360 nan 0.000 0.458 212 A N -0.237 122.582 122.820 -0.001 0.000 1.970 212 A HA 0.325 4.644 4.320 -0.000 0.000 0.216 212 A C 1.670 179.295 177.584 0.068 0.000 1.170 212 A CA 0.374 52.437 52.037 0.043 0.000 0.645 212 A CB 0.080 19.118 19.000 0.063 0.000 0.816 212 A HN 0.407 nan 8.150 nan 0.000 0.447 213 L N 1.700 122.943 121.223 0.033 0.000 2.384 213 L HA 0.096 4.436 4.340 -0.000 0.000 0.258 213 L C -0.425 176.392 176.870 -0.089 0.000 1.266 213 L CA -0.190 54.681 54.840 0.052 0.000 1.162 213 L CB -0.166 41.926 42.059 0.056 0.000 1.375 213 L HN 0.268 nan 8.230 nan 0.000 0.420 214 K N 3.167 123.348 120.400 -0.364 0.000 2.298 214 K HA 0.128 4.448 4.320 -0.000 0.000 0.280 214 K C -1.275 175.100 176.600 -0.374 0.000 1.032 214 K CA -1.430 54.539 56.287 -0.529 0.000 0.958 214 K CB 0.830 32.763 32.500 -0.946 0.000 0.978 214 K HN 0.119 nan 8.250 nan 0.000 0.472 215 P HA -0.223 nan 4.420 nan 0.000 0.219 215 P C 0.348 177.598 177.300 -0.083 0.000 1.146 215 P CA 1.275 64.301 63.100 -0.123 0.000 0.808 215 P CB 0.203 31.808 31.700 -0.157 0.000 0.779 216 E N -1.214 118.891 120.200 -0.158 0.000 2.472 216 E HA -0.165 4.185 4.350 -0.000 0.000 0.200 216 E C 0.980 177.650 176.600 0.116 0.000 1.046 216 E CA 0.870 57.240 56.400 -0.051 0.000 0.871 216 E CB -0.920 28.738 29.700 -0.070 0.000 0.806 216 E HN 0.354 nan 8.360 nan 0.000 0.533 217 Y N 0.260 120.587 120.300 0.044 0.000 2.511 217 Y HA 0.105 4.655 4.550 -0.000 0.000 0.279 217 Y C 2.156 178.100 175.900 0.073 0.000 1.157 217 Y CA -0.499 57.633 58.100 0.053 0.000 1.300 217 Y CB 0.019 38.516 38.460 0.061 0.000 1.052 217 Y HN -0.091 nan 8.280 nan 0.000 0.529 218 V N -1.073 118.981 119.914 0.234 0.000 2.672 218 V HA 0.009 4.129 4.120 -0.000 0.000 0.242 218 V C 2.466 178.684 176.094 0.206 0.000 1.059 218 V CA 1.025 63.460 62.300 0.226 0.000 1.081 218 V CB -0.961 31.034 31.823 0.287 0.000 0.752 218 V HN 0.256 nan 8.190 nan 0.000 0.472 219 A N 1.189 124.159 122.820 0.250 0.000 1.915 219 A HA -0.210 4.109 4.320 -0.000 0.000 0.220 219 A C 0.462 178.032 177.584 -0.023 0.000 1.198 219 A CA 2.594 54.729 52.037 0.164 0.000 0.647 219 A CB -2.042 17.043 19.000 0.141 0.000 0.825 219 A HN 0.518 nan 8.150 nan 0.000 0.456 220 P HA -0.155 nan 4.420 nan 0.000 0.216 220 P C 1.626 178.932 177.300 0.011 0.000 1.150 220 P CA 1.087 64.187 63.100 0.000 0.000 0.843 220 P CB -0.078 31.632 31.700 0.016 0.000 0.787 221 L N -0.693 120.529 121.223 -0.002 0.000 2.027 221 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 221 L C 2.175 179.013 176.870 -0.052 0.000 1.074 221 L CA 1.789 56.618 54.840 -0.019 0.000 0.745 221 L CB -1.195 40.827 42.059 -0.063 0.000 0.898 221 L HN -0.198 nan 8.230 nan 0.000 0.433 222 V N -0.425 119.405 119.914 -0.140 0.000 2.287 222 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 222 V C 2.582 178.595 176.094 -0.134 0.000 1.053 222 V CA 1.826 63.984 62.300 -0.238 0.000 1.027 222 V CB -0.633 30.819 31.823 -0.620 0.000 0.646 222 V HN 0.376 nan 8.190 nan 0.000 0.447 223 L N -0.817 120.281 121.223 -0.207 0.000 2.017 223 L HA -0.193 4.146 4.340 -0.000 0.000 0.208 223 L C 2.197 179.296 176.870 0.381 0.000 1.073 223 L CA 2.149 56.956 54.840 -0.055 0.000 0.745 223 L CB -0.990 40.977 42.059 -0.153 0.000 0.894 223 L HN 0.572 nan 8.230 nan 0.000 0.432 224 W N 0.145 121.479 121.300 0.058 0.000 2.355 224 W HA -0.235 4.425 4.660 -0.000 0.000 0.309 224 W C 1.985 178.552 176.519 0.080 0.000 1.206 224 W CA 1.195 58.567 57.345 0.044 0.000 1.284 224 W CB -0.143 29.272 29.460 -0.075 0.000 1.145 224 W HN 0.103 nan 8.180 nan 0.000 0.502 225 L N 0.653 121.749 121.223 -0.212 0.000 2.362 225 L HA -0.208 4.132 4.340 -0.000 0.000 0.219 225 L C 2.064 178.851 176.870 -0.138 0.000 1.134 225 L CA 0.751 55.376 54.840 -0.359 0.000 0.807 225 L CB -0.668 41.240 42.059 -0.251 0.000 0.927 225 L HN 0.026 nan 8.230 nan 0.000 0.447 226 C N -1.901 117.450 119.300 0.086 0.000 2.791 226 C HA 0.117 4.576 4.460 -0.000 0.000 0.270 226 C C 1.216 176.423 174.990 0.362 0.000 1.257 226 C CA -0.644 58.515 59.018 0.235 0.000 1.699 226 C CB -1.377 26.611 27.740 0.413 0.000 1.904 226 C HN 0.329 nan 8.230 nan 0.000 0.603 227 H N 1.872 121.027 119.070 0.142 0.000 2.562 227 H HA 0.059 4.614 4.556 -0.000 0.000 0.352 227 H C 1.265 176.590 175.328 -0.005 0.000 1.125 227 H CA 0.612 56.682 56.048 0.037 0.000 1.379 227 H CB 0.895 30.669 29.762 0.020 0.000 1.464 227 H HN 0.511 nan 8.280 nan 0.000 0.563 228 E N 1.402 121.343 120.200 -0.431 0.000 2.160 228 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 228 E C 1.302 177.922 176.600 0.034 0.000 0.991 228 E CA 1.527 57.880 56.400 -0.079 0.000 0.810 228 E CB -0.009 29.586 29.700 -0.174 0.000 0.742 228 E HN 0.508 nan 8.360 nan 0.000 0.466 229 S N -0.017 115.829 115.700 0.243 0.000 2.558 229 S HA 0.041 4.511 4.470 -0.000 0.000 0.217 229 S C 0.983 175.678 174.600 0.158 0.000 0.975 229 S CA -0.135 58.242 58.200 0.295 0.000 0.912 229 S CB -0.379 63.085 63.200 0.440 0.000 0.776 229 S HN 0.401 nan 8.310 nan 0.000 0.526 230 C N 2.520 121.725 119.300 -0.158 0.000 2.585 230 C HA 0.366 4.826 4.460 -0.000 0.000 0.406 230 C C 1.387 176.283 174.990 -0.157 0.000 1.312 230 C CA -0.270 58.377 59.018 -0.617 0.000 1.924 230 C CB -0.146 26.882 27.740 -1.187 0.000 2.578 230 C HN 0.644 nan 8.230 nan 0.000 0.580 231 E N 1.306 121.433 120.200 -0.122 0.000 2.460 231 E HA 0.021 4.371 4.350 -0.000 0.000 0.200 231 E C 0.098 176.529 176.600 -0.283 0.000 1.011 231 E CA -0.012 56.341 56.400 -0.078 0.000 0.912 231 E CB 0.265 29.969 29.700 0.008 0.000 0.953 231 E HN 0.704 nan 8.360 nan 0.000 0.494 232 E N 2.061 122.112 120.200 -0.248 0.000 2.417 232 E HA 0.040 4.390 4.350 -0.000 0.000 0.261 232 E C -0.804 175.618 176.600 -0.296 0.000 1.000 232 E CA 0.201 56.495 56.400 -0.176 0.000 0.919 232 E CB 0.275 29.932 29.700 -0.072 0.000 0.955 232 E HN -0.063 nan 8.360 nan 0.000 0.455 233 N N 2.405 120.969 118.700 -0.226 0.000 2.336 233 N HA 0.457 5.197 4.740 -0.000 0.000 0.290 233 N C -0.362 175.118 175.510 -0.050 0.000 1.058 233 N CA 0.337 53.265 53.050 -0.203 0.000 0.865 233 N CB 1.742 40.022 38.487 -0.344 0.000 1.581 233 N HN 0.541 nan 8.380 nan 0.000 0.480 234 G N 1.084 109.888 108.800 0.006 0.000 2.143 234 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.248 234 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.248 234 G C 0.428 175.316 174.900 -0.020 0.000 0.991 234 G CA 0.158 45.265 45.100 0.011 0.000 0.689 234 G HN 0.865 nan 8.290 nan 0.000 0.522 235 G N -1.001 107.802 108.800 0.005 0.000 2.476 235 G HA2 0.713 4.672 3.960 -0.000 0.000 0.286 235 G HA3 0.713 4.672 3.960 -0.000 0.000 0.286 235 G C -0.599 174.074 174.900 -0.379 0.000 1.177 235 G CA -0.322 44.650 45.100 -0.213 0.000 0.870 235 G HN 1.119 nan 8.290 nan 0.000 0.528 236 L N 0.527 121.289 121.223 -0.768 0.000 2.376 236 L HA 0.778 5.118 4.340 -0.000 0.000 0.275 236 L C -1.639 174.705 176.870 -0.877 0.000 0.987 236 L CA -1.041 53.459 54.840 -0.568 0.000 0.828 236 L CB 1.157 43.014 42.059 -0.338 0.000 1.249 236 L HN 0.359 nan 8.230 nan 0.000 0.409 237 F N 2.564 122.499 119.950 -0.025 0.000 2.529 237 F HA 0.543 5.070 4.527 -0.000 0.000 0.320 237 F C 0.200 176.014 175.800 0.022 0.000 1.118 237 F CA -0.643 57.342 58.000 -0.024 0.000 0.915 237 F CB 1.834 40.813 39.000 -0.035 0.000 1.161 237 F HN 0.400 nan 8.300 nan 0.000 0.445 238 E N 1.892 122.212 120.200 0.201 0.000 2.216 238 E HA 0.594 4.944 4.350 -0.000 0.000 0.279 238 E C -1.241 175.529 176.600 0.284 0.000 0.997 238 E CA -0.789 55.782 56.400 0.284 0.000 0.817 238 E CB 2.757 32.705 29.700 0.412 0.000 1.096 238 E HN 0.407 nan 8.360 nan 0.000 0.393 239 V N 1.561 121.661 119.914 0.311 0.000 2.817 239 V HA 0.794 4.914 4.120 -0.000 0.000 0.303 239 V C -0.987 175.289 176.094 0.302 0.000 1.151 239 V CA 0.016 62.473 62.300 0.263 0.000 0.929 239 V CB 1.792 33.707 31.823 0.154 0.000 1.030 239 V HN 0.809 nan 8.190 nan 0.000 0.427 240 G N 3.704 112.710 108.800 0.343 0.000 2.377 240 G HA2 0.658 4.618 3.960 -0.000 0.000 0.297 240 G HA3 0.658 4.618 3.960 -0.000 0.000 0.297 240 G C 0.203 175.282 174.900 0.299 0.000 1.547 240 G CA 0.377 45.656 45.100 0.298 0.000 0.833 240 G HN 2.175 nan 8.290 nan 0.000 0.583 241 A N -1.079 121.932 122.820 0.318 0.000 3.396 241 A HA 0.329 4.649 4.320 -0.000 0.000 0.267 241 A C 2.478 180.006 177.584 -0.094 0.000 1.139 241 A CA 2.533 54.703 52.037 0.222 0.000 1.115 241 A CB -1.469 17.616 19.000 0.141 0.000 1.133 241 A HN 3.136 nan 8.150 nan 0.000 0.920 242 G N -3.900 104.878 108.800 -0.038 0.000 2.192 242 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.193 242 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.193 242 G C -0.106 174.826 174.900 0.053 0.000 0.999 242 G CA 0.532 45.550 45.100 -0.137 0.000 0.659 242 G HN 2.099 nan 8.290 nan 0.000 0.503 243 W N 0.751 122.029 121.300 -0.037 0.000 2.570 243 W HA 0.778 5.438 4.660 -0.000 0.000 0.337 243 W C -0.562 175.978 176.519 0.034 0.000 1.067 243 W CA -1.138 56.204 57.345 -0.005 0.000 1.229 243 W CB 0.881 30.342 29.460 0.001 0.000 1.355 243 W HN 0.106 nan 8.180 nan 0.000 0.555 244 I N 4.938 124.889 120.570 -1.032 0.000 2.619 244 I HA 0.733 4.903 4.170 -0.000 0.000 0.292 244 I C 0.300 175.434 176.117 -1.638 0.000 1.100 244 I CA -0.755 59.939 61.300 -1.011 0.000 1.043 244 I CB 2.073 39.817 38.000 -0.426 0.000 1.239 244 I HN 0.598 nan 8.210 nan 0.000 0.420 245 G N 3.364 111.396 108.800 -1.280 0.000 2.642 245 G HA2 0.665 4.625 3.960 -0.000 0.000 0.293 245 G HA3 0.665 4.625 3.960 -0.000 0.000 0.293 245 G C -1.897 172.970 174.900 -0.054 0.000 1.341 245 G CA -0.660 44.113 45.100 -0.545 0.000 0.916 245 G HN 0.500 nan 8.290 nan 0.000 0.474 246 K N -0.074 120.324 120.400 -0.002 0.000 2.259 246 K HA 0.671 4.991 4.320 -0.000 0.000 0.252 246 K C -1.253 175.269 176.600 -0.131 0.000 0.936 246 K CA -0.716 55.498 56.287 -0.122 0.000 0.810 246 K CB 1.549 33.995 32.500 -0.090 0.000 1.143 246 K HN 0.193 nan 8.250 nan 0.000 0.427 247 L N 3.919 124.993 121.223 -0.248 0.000 2.334 247 L HA 0.593 4.933 4.340 -0.000 0.000 0.276 247 L C -0.314 176.392 176.870 -0.273 0.000 1.014 247 L CA -0.297 54.402 54.840 -0.236 0.000 0.815 247 L CB 1.572 43.458 42.059 -0.289 0.000 1.268 247 L HN 0.715 nan 8.230 nan 0.000 0.428 248 R N 0.633 120.990 120.500 -0.239 0.000 2.739 248 R HA 0.509 4.849 4.340 -0.000 0.000 0.271 248 R C -1.802 174.391 176.300 -0.178 0.000 1.010 248 R CA -0.940 55.042 56.100 -0.196 0.000 0.897 248 R CB 0.819 31.078 30.300 -0.067 0.000 1.236 248 R HN 0.382 nan 8.270 nan 0.000 0.466 249 W N 1.308 122.589 121.300 -0.031 0.000 2.216 249 W HA 0.237 4.897 4.660 -0.000 0.000 0.326 249 W C 0.413 176.944 176.519 0.020 0.000 1.319 249 W CA 0.099 57.440 57.345 -0.007 0.000 1.213 249 W CB 0.934 30.394 29.460 -0.001 0.000 1.171 249 W HN 0.480 nan 8.180 nan 0.000 0.557 250 E N 2.783 123.194 120.200 0.350 0.000 2.212 250 E HA 0.451 4.801 4.350 -0.000 0.000 0.268 250 E C -0.934 175.900 176.600 0.390 0.000 0.902 250 E CA -1.071 55.500 56.400 0.284 0.000 0.779 250 E CB 1.397 31.219 29.700 0.204 0.000 1.172 250 E HN 0.384 nan 8.360 nan 0.000 0.409 251 R N 1.966 122.629 120.500 0.272 0.000 2.532 251 R HA 0.233 4.572 4.340 -0.000 0.000 0.297 251 R C -0.686 175.616 176.300 0.003 0.000 0.984 251 R CA -0.455 55.733 56.100 0.147 0.000 0.884 251 R CB 1.414 31.743 30.300 0.048 0.000 1.182 251 R HN 0.708 nan 8.270 nan 0.000 0.442 252 T N 1.236 115.636 114.554 -0.256 0.000 2.903 252 T HA 0.072 4.422 4.350 -0.000 0.000 0.314 252 T C 1.775 176.357 174.700 -0.197 0.000 1.078 252 T CA -0.461 61.406 62.100 -0.389 0.000 1.114 252 T CB 0.580 69.037 68.868 -0.685 0.000 0.987 252 T HN 0.584 nan 8.240 nan 0.000 0.548 253 L N 2.307 123.441 121.223 -0.149 0.000 2.127 253 L HA 0.133 4.473 4.340 -0.000 0.000 0.211 253 L C 2.020 178.821 176.870 -0.114 0.000 1.089 253 L CA 1.237 56.018 54.840 -0.099 0.000 0.757 253 L CB -1.676 40.340 42.059 -0.071 0.000 0.899 253 L HN 1.264 nan 8.230 nan 0.000 0.434 254 G N -0.636 108.066 108.800 -0.164 0.000 2.642 254 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.231 254 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.231 254 G C -0.574 174.261 174.900 -0.108 0.000 1.338 254 G CA -0.337 44.665 45.100 -0.162 0.000 0.883 254 G HN 0.682 nan 8.290 nan 0.000 0.570 255 A N -1.057 121.716 122.820 -0.079 0.000 2.422 255 A HA 0.745 5.065 4.320 -0.000 0.000 0.302 255 A C -0.219 177.352 177.584 -0.021 0.000 1.041 255 A CA -0.412 51.599 52.037 -0.043 0.000 0.708 255 A CB 1.171 20.154 19.000 -0.028 0.000 1.257 255 A HN 1.284 nan 8.150 nan 0.000 0.414 256 I N 3.577 124.138 120.570 -0.015 0.000 2.347 256 I HA 0.117 4.287 4.170 -0.000 0.000 0.294 256 I C 1.419 177.539 176.117 0.006 0.000 1.090 256 I CA -0.118 61.180 61.300 -0.004 0.000 1.314 256 I CB 1.151 39.149 38.000 -0.004 0.000 1.423 256 I HN 0.612 nan 8.210 nan 0.000 0.503 257 V N 3.050 122.973 119.914 0.014 0.000 3.174 257 V HA 0.153 4.273 4.120 -0.000 0.000 0.254 257 V C 1.217 177.322 176.094 0.019 0.000 1.120 257 V CA 0.129 62.441 62.300 0.021 0.000 1.114 257 V CB -0.377 31.468 31.823 0.036 0.000 0.756 257 V HN 0.724 nan 8.190 nan 0.000 0.467 258 R N 1.462 121.975 120.500 0.021 0.000 2.340 258 R HA 0.382 4.722 4.340 -0.000 0.000 0.300 258 R C -0.350 175.970 176.300 0.033 0.000 1.069 258 R CA -0.154 55.963 56.100 0.028 0.000 0.984 258 R CB 0.581 30.896 30.300 0.025 0.000 1.003 258 R HN 0.634 nan 8.270 nan 0.000 0.459 259 Q N 1.431 121.264 119.800 0.054 0.000 2.257 259 Q HA 0.199 4.539 4.340 -0.000 0.000 0.262 259 Q C -0.837 175.214 176.000 0.085 0.000 0.997 259 Q CA -0.865 54.981 55.803 0.071 0.000 0.873 259 Q CB 2.088 30.884 28.738 0.097 0.000 1.312 259 Q HN 0.325 nan 8.270 nan 0.000 0.450 260 K N 1.152 121.589 120.400 0.062 0.000 2.202 260 K HA 0.122 4.442 4.320 -0.000 0.000 0.264 260 K C -0.291 176.321 176.600 0.020 0.000 1.010 260 K CA -0.239 56.068 56.287 0.034 0.000 0.940 260 K CB 0.425 32.935 32.500 0.017 0.000 0.983 260 K HN 0.674 nan 8.250 nan 0.000 0.475 261 N N 3.086 121.756 118.700 -0.051 0.000 2.671 261 N HA 0.055 4.795 4.740 -0.000 0.000 0.274 261 N C -1.051 174.343 175.510 -0.193 0.000 1.188 261 N CA 0.106 53.111 53.050 -0.075 0.000 1.065 261 N CB -0.151 38.301 38.487 -0.060 0.000 1.415 261 N HN 0.477 nan 8.380 nan 0.000 0.511 262 H N 1.038 120.107 119.070 -0.001 0.000 2.466 262 H HA 0.314 4.870 4.556 -0.000 0.000 0.338 262 H C -2.083 173.244 175.328 -0.002 0.000 1.091 262 H CA -1.658 54.389 56.048 -0.001 0.000 1.207 262 H CB 1.303 31.064 29.762 -0.001 0.000 1.466 262 H HN 0.316 nan 8.280 nan 0.000 0.493 263 P HA -0.071 nan 4.420 nan 0.000 0.266 263 P C -0.346 176.993 177.300 0.064 0.000 1.195 263 P CA 0.061 63.200 63.100 0.066 0.000 0.768 263 P CB 0.564 32.292 31.700 0.048 0.000 0.838 264 M N 3.131 122.755 119.600 0.040 0.000 2.217 264 M HA 0.142 4.622 4.480 -0.000 0.000 0.352 264 M C -0.102 176.208 176.300 0.017 0.000 1.376 264 M CA 0.314 55.631 55.300 0.029 0.000 1.107 264 M CB 0.146 32.760 32.600 0.022 0.000 1.723 264 M HN 0.438 nan 8.290 nan 0.000 0.461 265 T N 2.326 116.887 114.554 0.011 0.000 2.918 265 T HA 0.540 4.890 4.350 -0.000 0.000 0.286 265 T C -2.249 172.445 174.700 -0.009 0.000 1.026 265 T CA -1.765 60.335 62.100 -0.000 0.000 1.031 265 T CB 1.313 70.178 68.868 -0.004 0.000 1.046 265 T HN 0.426 nan 8.240 nan 0.000 0.479 266 P HA -0.058 nan 4.420 nan 0.000 0.218 266 P C 1.114 178.386 177.300 -0.047 0.000 1.148 266 P CA 0.964 64.038 63.100 -0.043 0.000 0.822 266 P CB 0.106 31.774 31.700 -0.054 0.000 0.784 267 E N -0.273 119.906 120.200 -0.034 0.000 2.110 267 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 267 E C 2.138 178.728 176.600 -0.017 0.000 0.988 267 E CA 1.526 57.907 56.400 -0.031 0.000 0.804 267 E CB -1.034 28.650 29.700 -0.025 0.000 0.745 267 E HN 0.186 nan 8.360 nan 0.000 0.458 268 A N 0.313 123.128 122.820 -0.008 0.000 1.929 268 A HA -0.107 4.212 4.320 -0.000 0.000 0.216 268 A C 2.423 180.029 177.584 0.036 0.000 1.176 268 A CA 1.079 53.121 52.037 0.008 0.000 0.628 268 A CB -0.544 18.459 19.000 0.005 0.000 0.816 268 A HN 0.143 nan 8.150 nan 0.000 0.444 269 V N 0.506 120.441 119.914 0.035 0.000 2.295 269 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 269 V C 2.554 178.713 176.094 0.108 0.000 1.049 269 V CA 2.429 64.781 62.300 0.087 0.000 1.024 269 V CB -0.678 31.166 31.823 0.035 0.000 0.648 269 V HN 0.705 nan 8.190 nan 0.000 0.447 270 K N 0.428 120.819 120.400 -0.015 0.000 2.032 270 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 270 K C 2.161 178.804 176.600 0.071 0.000 1.048 270 K CA 1.685 57.944 56.287 -0.046 0.000 0.927 270 K CB -0.374 32.067 32.500 -0.098 0.000 0.712 270 K HN 0.414 nan 8.250 nan 0.000 0.441 271 A N 1.254 124.106 122.820 0.054 0.000 2.019 271 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 271 A C 1.496 179.135 177.584 0.092 0.000 1.164 271 A CA 1.505 53.577 52.037 0.059 0.000 0.644 271 A CB -0.297 18.719 19.000 0.027 0.000 0.805 271 A HN 0.417 nan 8.150 nan 0.000 0.449 272 N N -1.672 117.105 118.700 0.128 0.000 2.230 272 N HA -0.003 4.737 4.740 -0.000 0.000 0.202 272 N C 1.027 176.646 175.510 0.182 0.000 1.119 272 N CA -0.232 52.890 53.050 0.120 0.000 0.851 272 N CB -0.060 38.478 38.487 0.086 0.000 0.990 272 N HN 0.760 nan 8.380 nan 0.000 0.497 273 W N 2.217 123.506 121.300 -0.018 0.000 2.338 273 W HA -0.250 4.410 4.660 -0.000 0.000 0.304 273 W C 1.749 178.257 176.519 -0.018 0.000 1.212 273 W CA 1.033 58.368 57.345 -0.017 0.000 1.264 273 W CB 0.314 29.770 29.460 -0.007 0.000 1.142 273 W HN -0.025 nan 8.180 nan 0.000 0.512 274 K N 0.299 120.724 120.400 0.042 0.000 2.032 274 K HA -0.248 4.072 4.320 -0.000 0.000 0.209 274 K C 1.836 178.355 176.600 -0.136 0.000 1.048 274 K CA 1.876 58.126 56.287 -0.062 0.000 0.927 274 K CB -0.914 31.592 32.500 0.009 0.000 0.712 274 K HN 0.293 nan 8.250 nan 0.000 0.441 275 K N 0.259 120.602 120.400 -0.095 0.000 2.026 275 K HA -0.068 4.252 4.320 -0.000 0.000 0.208 275 K C 2.198 178.678 176.600 -0.201 0.000 1.048 275 K CA 1.880 58.099 56.287 -0.114 0.000 0.929 275 K CB -0.311 32.153 32.500 -0.060 0.000 0.713 275 K HN 0.208 nan 8.250 nan 0.000 0.439 276 I N 0.709 121.133 120.570 -0.243 0.000 2.264 276 I HA -0.349 3.821 4.170 -0.000 0.000 0.248 276 I C 1.989 177.788 176.117 -0.529 0.000 1.111 276 I CA 1.017 62.103 61.300 -0.357 0.000 1.382 276 I CB -0.115 37.660 38.000 -0.375 0.000 1.060 276 I HN 0.311 nan 8.210 nan 0.000 0.418 277 C N -0.114 118.826 119.300 -0.598 0.000 2.697 277 C HA 0.103 4.563 4.460 -0.000 0.000 0.267 277 C C 0.950 175.696 174.990 -0.407 0.000 1.278 277 C CA -0.645 58.031 59.018 -0.571 0.000 1.708 277 C CB -1.204 26.173 27.740 -0.604 0.000 1.860 277 C HN 0.336 nan 8.230 nan 0.000 0.589 278 D N 0.054 120.253 120.400 -0.335 0.000 2.325 278 D HA 0.127 4.767 4.640 -0.000 0.000 0.251 278 D C 0.242 176.399 176.300 -0.239 0.000 1.196 278 D CA -0.263 53.629 54.000 -0.180 0.000 0.866 278 D CB 0.245 40.976 40.800 -0.114 0.000 1.101 278 D HN 0.337 nan 8.370 nan 0.000 0.476 279 F N 1.474 121.397 119.950 -0.045 0.000 2.797 279 F HA 0.094 4.621 4.527 -0.000 0.000 0.302 279 F C 1.358 177.150 175.800 -0.013 0.000 1.130 279 F CA -0.133 57.852 58.000 -0.024 0.000 1.387 279 F CB 0.096 39.091 39.000 -0.009 0.000 1.107 279 F HN 0.229 nan 8.300 nan 0.000 0.577 280 E N 1.697 121.959 120.200 0.102 0.000 2.480 280 E HA -0.100 4.250 4.350 -0.000 0.000 0.258 280 E C 0.166 176.790 176.600 0.041 0.000 0.984 280 E CA 0.132 56.570 56.400 0.064 0.000 0.930 280 E CB 0.071 29.791 29.700 0.033 0.000 0.936 280 E HN 0.214 nan 8.360 nan 0.000 0.466 281 N N 0.336 119.066 118.700 0.049 0.000 2.725 281 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 281 N C -0.516 175.019 175.510 0.041 0.000 1.103 281 N CA 0.972 54.044 53.050 0.037 0.000 0.707 281 N CB -1.541 36.956 38.487 0.018 0.000 1.043 281 N HN 0.580 nan 8.380 nan 0.000 0.553 282 A N 0.296 123.164 122.820 0.080 0.000 2.520 282 A HA 0.394 4.714 4.320 -0.000 0.000 0.235 282 A C 1.087 178.719 177.584 0.081 0.000 1.065 282 A CA 0.529 52.623 52.037 0.095 0.000 0.764 282 A CB 0.285 19.439 19.000 0.255 0.000 1.002 282 A HN 0.557 nan 8.150 nan 0.000 0.502 283 S N 0.807 116.544 115.700 0.061 0.000 2.669 283 S HA 0.586 5.056 4.470 -0.000 0.000 0.270 283 S C -0.374 174.276 174.600 0.082 0.000 1.225 283 S CA -0.520 57.713 58.200 0.054 0.000 0.991 283 S CB 0.848 64.065 63.200 0.029 0.000 0.987 283 S HN 0.484 nan 8.310 nan 0.000 0.552 284 K N 2.085 122.527 120.400 0.069 0.000 2.606 284 K HA 0.411 4.731 4.320 -0.000 0.000 0.196 284 K C -2.700 173.942 176.600 0.071 0.000 1.048 284 K CA -1.855 54.481 56.287 0.082 0.000 1.017 284 K CB 1.096 33.635 32.500 0.066 0.000 1.413 284 K HN 0.503 nan 8.250 nan 0.000 0.568 285 P HA 0.011 nan 4.420 nan 0.000 0.271 285 P C -0.312 177.024 177.300 0.060 0.000 1.220 285 P CA -0.099 63.032 63.100 0.052 0.000 0.768 285 P CB 1.332 33.051 31.700 0.032 0.000 0.848 286 Q N 0.704 120.529 119.800 0.041 0.000 2.378 286 Q HA 0.120 4.460 4.340 -0.000 0.000 0.216 286 Q C 0.750 176.770 176.000 0.034 0.000 0.892 286 Q CA 0.661 56.488 55.803 0.040 0.000 0.931 286 Q CB 0.360 29.116 28.738 0.029 0.000 1.086 286 Q HN 0.698 nan 8.270 nan 0.000 0.528 287 S N -1.725 113.989 115.700 0.023 0.000 2.587 287 S HA 0.365 4.835 4.470 -0.000 0.000 0.269 287 S C 0.530 175.131 174.600 0.002 0.000 1.154 287 S CA -0.787 57.422 58.200 0.016 0.000 0.824 287 S CB 0.479 63.688 63.200 0.015 0.000 1.118 287 S HN 0.052 nan 8.310 nan 0.000 0.462 288 I N 1.154 121.722 120.570 -0.003 0.000 2.208 288 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 288 I C 2.320 178.430 176.117 -0.012 0.000 1.097 288 I CA 1.936 63.227 61.300 -0.015 0.000 1.363 288 I CB -0.228 37.763 38.000 -0.015 0.000 1.051 288 I HN 0.830 nan 8.210 nan 0.000 0.413 289 Q N 0.563 120.361 119.800 -0.004 0.000 2.112 289 Q HA -0.297 4.043 4.340 -0.000 0.000 0.206 289 Q C 2.060 178.058 176.000 -0.005 0.000 0.987 289 Q CA 2.179 57.980 55.803 -0.003 0.000 0.858 289 Q CB -0.335 28.404 28.738 0.002 0.000 0.905 289 Q HN 0.563 nan 8.270 nan 0.000 0.420 290 E N -0.582 119.616 120.200 -0.003 0.000 2.051 290 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 290 E C 1.996 178.590 176.600 -0.010 0.000 0.991 290 E CA 1.282 57.681 56.400 -0.002 0.000 0.799 290 E CB -0.085 29.617 29.700 0.004 0.000 0.748 290 E HN 0.303 nan 8.360 nan 0.000 0.449 291 S N -0.696 114.994 115.700 -0.018 0.000 2.345 291 S HA -0.128 4.342 4.470 -0.000 0.000 0.220 291 S C 2.086 176.669 174.600 -0.028 0.000 1.031 291 S CA 1.885 60.067 58.200 -0.030 0.000 0.996 291 S CB -0.483 62.688 63.200 -0.048 0.000 0.882 291 S HN 0.274 nan 8.310 nan 0.000 0.445 292 T N 1.070 115.608 114.554 -0.026 0.000 2.720 292 T HA -0.040 4.310 4.350 -0.000 0.000 0.268 292 T C 1.837 176.527 174.700 -0.016 0.000 1.037 292 T CA 1.494 63.580 62.100 -0.022 0.000 1.144 292 T CB -1.150 67.706 68.868 -0.020 0.000 0.864 292 T HN 0.601 nan 8.240 nan 0.000 0.444 293 G N 1.234 110.026 108.800 -0.013 0.000 2.418 293 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 293 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 293 G C 1.920 176.814 174.900 -0.010 0.000 1.158 293 G CA 1.433 46.528 45.100 -0.009 0.000 0.771 293 G HN 0.639 nan 8.290 nan 0.000 0.545 294 S N 0.273 115.966 115.700 -0.012 0.000 2.406 294 S HA 0.048 4.518 4.470 -0.000 0.000 0.228 294 S C 2.323 176.913 174.600 -0.016 0.000 1.020 294 S CA 0.843 59.035 58.200 -0.013 0.000 0.965 294 S CB -0.277 62.915 63.200 -0.015 0.000 0.798 294 S HN 0.349 nan 8.310 nan 0.000 0.488 295 I N 1.193 121.752 120.570 -0.018 0.000 2.202 295 I HA -0.082 4.088 4.170 -0.000 0.000 0.242 295 I C 2.392 178.501 176.117 -0.014 0.000 1.091 295 I CA 1.233 62.521 61.300 -0.019 0.000 1.368 295 I CB -0.342 37.644 38.000 -0.023 0.000 1.058 295 I HN 0.274 nan 8.210 nan 0.000 0.410 296 I N 0.653 121.215 120.570 -0.012 0.000 2.286 296 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 296 I C 2.643 178.755 176.117 -0.007 0.000 1.115 296 I CA 1.366 62.661 61.300 -0.009 0.000 1.392 296 I CB -0.443 37.552 38.000 -0.008 0.000 1.065 296 I HN 0.331 nan 8.210 nan 0.000 0.418 297 E N 1.110 121.306 120.200 -0.008 0.000 2.267 297 E HA -0.199 4.150 4.350 -0.000 0.000 0.197 297 E C 2.195 178.792 176.600 -0.006 0.000 0.998 297 E CA 1.220 57.617 56.400 -0.006 0.000 0.830 297 E CB 0.129 29.825 29.700 -0.006 0.000 0.751 297 E HN 0.343 nan 8.360 nan 0.000 0.491 298 V N 1.258 121.167 119.914 -0.008 0.000 2.490 298 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 298 V C 2.468 178.560 176.094 -0.004 0.000 1.061 298 V CA 1.331 63.627 62.300 -0.007 0.000 1.064 298 V CB -0.427 31.391 31.823 -0.009 0.000 0.670 298 V HN 0.290 nan 8.190 nan 0.000 0.461 299 L N 0.677 121.897 121.223 -0.004 0.000 2.012 299 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 299 L C 2.661 179.530 176.870 -0.001 0.000 1.073 299 L CA 2.136 56.975 54.840 -0.002 0.000 0.748 299 L CB -0.810 41.248 42.059 -0.003 0.000 0.891 299 L HN 0.500 nan 8.230 nan 0.000 0.431 300 S N -1.149 114.550 115.700 -0.002 0.000 2.428 300 S HA -0.142 4.328 4.470 -0.000 0.000 0.230 300 S C 1.985 176.585 174.600 -0.000 0.000 1.014 300 S CA 0.534 58.733 58.200 -0.001 0.000 0.957 300 S CB -0.244 62.955 63.200 -0.002 0.000 0.784 300 S HN 0.249 nan 8.310 nan 0.000 0.499 301 K N 1.726 122.125 120.400 -0.001 0.000 2.057 301 K HA 0.036 4.356 4.320 -0.000 0.000 0.207 301 K C 1.954 178.556 176.600 0.002 0.000 1.049 301 K CA 1.308 57.595 56.287 -0.000 0.000 0.931 301 K CB -0.514 31.985 32.500 -0.002 0.000 0.714 301 K HN 0.474 nan 8.250 nan 0.000 0.440 302 I N 1.341 121.913 120.570 0.003 0.000 2.252 302 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 302 I C 1.443 177.564 176.117 0.007 0.000 1.102 302 I CA 1.271 62.576 61.300 0.007 0.000 1.385 302 I CB -0.281 37.724 38.000 0.008 0.000 1.064 302 I HN 0.099 nan 8.210 nan 0.000 0.414 303 D N 0.721 121.124 120.400 0.004 0.000 2.312 303 D HA -0.041 4.599 4.640 -0.000 0.000 0.211 303 D C 1.375 177.677 176.300 0.002 0.000 0.964 303 D CA 0.499 54.500 54.000 0.002 0.000 0.877 303 D CB -0.096 40.704 40.800 -0.000 0.000 0.924 303 D HN 0.351 nan 8.370 nan 0.000 0.515 304 S N 0.000 115.702 115.700 0.003 0.000 2.498 304 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 304 S CA 0.000 58.201 58.200 0.002 0.000 1.107 304 S CB 0.000 63.201 63.200 0.002 0.000 0.593 304 S HN 0.000 nan 8.310 nan 0.000 0.517