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_F 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 0.000 174.569 174.600 -0.052 0.000 1.055 3 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 3 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 4 P HA 0.331 nan 4.420 nan 0.000 0.268 4 P C -1.061 176.204 177.300 -0.060 0.000 1.205 4 P CA -0.398 62.675 63.100 -0.044 0.000 0.771 4 P CB 0.312 32.004 31.700 -0.013 0.000 0.858 5 L N 3.545 124.702 121.223 -0.109 0.000 2.342 5 L HA 0.256 4.597 4.340 0.001 0.000 0.285 5 L C 1.153 178.002 176.870 -0.035 0.000 1.095 5 L CA -0.384 54.315 54.840 -0.235 0.000 0.843 5 L CB -0.046 41.748 42.059 -0.442 0.000 1.201 5 L HN 0.224 nan 8.230 nan 0.000 0.445 6 R N 2.568 123.101 120.500 0.055 0.000 2.691 6 R HA 0.448 4.789 4.340 0.001 0.000 0.259 6 R C -0.334 175.867 176.300 -0.165 0.000 1.048 6 R CA -0.576 55.558 56.100 0.056 0.000 1.086 6 R CB 1.141 31.474 30.300 0.056 0.000 1.166 6 R HN 0.393 nan 8.270 nan 0.000 0.526 7 F N -0.569 119.449 119.950 0.113 0.000 2.815 7 F HA 0.202 4.730 4.527 0.001 0.000 0.323 7 F C -0.275 175.518 175.800 -0.011 0.000 1.151 7 F CA -0.627 57.410 58.000 0.062 0.000 1.191 7 F CB 0.512 39.604 39.000 0.154 0.000 1.069 7 F HN 0.368 nan 8.300 nan 0.000 0.514 8 D N 0.597 121.056 120.400 0.099 0.000 2.531 8 D HA 0.333 4.974 4.640 0.001 0.000 0.239 8 D C 1.321 177.607 176.300 -0.023 0.000 1.144 8 D CA 1.806 55.825 54.000 0.032 0.000 0.869 8 D CB 0.521 41.328 40.800 0.011 0.000 1.160 8 D HN 0.471 nan 8.370 nan 0.000 0.484 9 G N 2.070 110.841 108.800 -0.048 0.000 2.168 9 G HA2 -0.308 3.653 3.960 0.001 0.000 0.263 9 G HA3 -0.308 3.653 3.960 0.001 0.000 0.263 9 G C 0.109 174.942 174.900 -0.112 0.000 0.977 9 G CA -0.284 44.764 45.100 -0.087 0.000 0.659 9 G HN 0.415 nan 8.290 nan 0.000 0.533 10 R N 0.152 120.604 120.500 -0.080 0.000 2.294 10 R HA 0.490 4.831 4.340 0.001 0.000 0.319 10 R C 0.101 176.317 176.300 -0.140 0.000 0.984 10 R CA -0.618 55.438 56.100 -0.073 0.000 0.861 10 R CB 1.604 31.943 30.300 0.065 0.000 1.104 10 R HN 0.143 nan 8.270 nan 0.000 0.451 11 V N 4.210 124.028 119.914 -0.161 0.000 2.427 11 V HA 0.171 4.292 4.120 0.001 0.000 0.268 11 V C 0.350 176.331 176.094 -0.187 0.000 1.046 11 V CA -0.487 61.681 62.300 -0.220 0.000 0.970 11 V CB 1.254 33.005 31.823 -0.119 0.000 1.001 11 V HN 0.342 nan 8.190 nan 0.000 0.476 12 V N 6.797 126.545 119.914 -0.277 0.000 2.378 12 V HA 0.404 4.525 4.120 0.001 0.000 0.288 12 V C -0.300 175.613 176.094 -0.302 0.000 1.016 12 V CA -0.565 61.498 62.300 -0.396 0.000 0.840 12 V CB 1.653 32.998 31.823 -0.796 0.000 0.994 12 V HN 0.708 nan 8.190 nan 0.000 0.431 13 L N 7.373 128.466 121.223 -0.217 0.000 2.275 13 L HA 0.704 5.044 4.340 0.001 0.000 0.288 13 L C -0.487 176.310 176.870 -0.123 0.000 1.046 13 L CA 0.236 54.999 54.840 -0.129 0.000 0.805 13 L CB 1.594 43.612 42.059 -0.068 0.000 1.193 13 L HN 0.422 nan 8.230 nan 0.000 0.426 14 V N 4.022 123.896 119.914 -0.067 0.000 2.376 14 V HA 0.440 4.561 4.120 0.001 0.000 0.287 14 V C 0.294 176.403 176.094 0.025 0.000 1.015 14 V CA -0.351 61.960 62.300 0.018 0.000 0.834 14 V CB 1.408 33.281 31.823 0.084 0.000 1.001 14 V HN 0.907 nan 8.190 nan 0.000 0.428 15 T N 0.891 115.468 114.554 0.037 0.000 2.910 15 T HA 0.543 4.894 4.350 0.001 0.000 0.293 15 T C 1.045 175.760 174.700 0.025 0.000 1.015 15 T CA 0.399 62.511 62.100 0.020 0.000 1.094 15 T CB 1.375 70.252 68.868 0.015 0.000 0.968 15 T HN 1.967 nan 8.240 nan 0.000 0.521 16 G N 1.170 109.975 108.800 0.009 0.000 2.295 16 G HA2 -0.050 3.911 3.960 0.001 0.000 0.287 16 G HA3 -0.050 3.911 3.960 0.001 0.000 0.287 16 G C 0.674 175.570 174.900 -0.008 0.000 1.055 16 G CA 0.023 45.125 45.100 0.003 0.000 0.922 16 G HN 1.572 nan 8.290 nan 0.000 0.503 17 A N -0.518 122.302 122.820 -0.001 0.000 2.278 17 A HA 0.584 4.905 4.320 0.001 0.000 0.212 17 A C 2.273 179.853 177.584 -0.008 0.000 1.213 17 A CA 1.532 53.564 52.037 -0.008 0.000 0.840 17 A CB -0.061 18.948 19.000 0.015 0.000 0.866 17 A HN 1.431 nan 8.150 nan 0.000 0.489 18 G N -1.016 107.785 108.800 0.001 0.000 2.572 18 G HA2 0.400 4.360 3.960 0.001 0.000 0.216 18 G HA3 0.400 4.360 3.960 0.001 0.000 0.216 18 G C 0.519 175.417 174.900 -0.003 0.000 1.133 18 G CA 1.033 46.140 45.100 0.011 0.000 0.791 18 G HN 1.006 nan 8.290 nan 0.000 0.538 19 A N -2.627 120.179 122.820 -0.023 0.000 2.581 19 A HA 0.754 5.075 4.320 0.001 0.000 0.290 19 A C 0.886 178.426 177.584 -0.074 0.000 1.119 19 A CA 0.284 52.299 52.037 -0.036 0.000 0.670 19 A CB 0.164 19.155 19.000 -0.016 0.000 1.280 19 A HN 1.751 nan 8.150 nan 0.000 0.425 20 G N -0.697 108.056 108.800 -0.079 0.000 2.634 20 G HA2 -0.253 3.708 3.960 0.001 0.000 0.309 20 G HA3 -0.253 3.708 3.960 0.001 0.000 0.309 20 G C 1.059 175.851 174.900 -0.181 0.000 1.265 20 G CA 0.908 45.945 45.100 -0.105 0.000 0.998 20 G HN 1.412 nan 8.290 nan 0.000 0.551 21 L N 1.254 122.337 121.223 -0.234 0.000 2.046 21 L HA 0.038 4.378 4.340 0.001 0.000 0.208 21 L C 3.354 179.660 176.870 -0.940 0.000 1.077 21 L CA 2.016 56.562 54.840 -0.489 0.000 0.747 21 L CB -0.945 40.904 42.059 -0.349 0.000 0.896 21 L HN 0.744 nan 8.230 nan 0.000 0.432 22 G N -0.520 107.931 108.800 -0.581 0.000 2.418 22 G HA2 -0.292 3.669 3.960 0.001 0.000 0.217 22 G HA3 -0.292 3.669 3.960 0.001 0.000 0.217 22 G C 1.734 176.497 174.900 -0.228 0.000 1.158 22 G CA 0.752 45.606 45.100 -0.410 0.000 0.771 22 G HN 0.260 nan 8.290 nan 0.000 0.545 23 R N 0.499 120.896 120.500 -0.172 0.000 2.073 23 R HA 0.018 4.358 4.340 0.001 0.000 0.234 23 R C 2.881 179.145 176.300 -0.060 0.000 1.134 23 R CA 1.490 57.543 56.100 -0.077 0.000 0.952 23 R CB -0.405 29.858 30.300 -0.061 0.000 0.850 23 R HN 0.277 nan 8.270 nan 0.000 0.433 24 A N 0.311 123.056 122.820 -0.125 0.000 1.908 24 A HA -0.190 4.131 4.320 0.001 0.000 0.218 24 A C 1.885 179.524 177.584 0.090 0.000 1.181 24 A CA 1.326 53.335 52.037 -0.047 0.000 0.627 24 A CB -0.770 18.188 19.000 -0.070 0.000 0.818 24 A HN 0.447 nan 8.150 nan 0.000 0.445 25 Y N -0.134 120.189 120.300 0.037 0.000 2.145 25 Y HA -0.085 4.466 4.550 0.001 0.000 0.286 25 Y C 2.991 179.016 175.900 0.208 0.000 1.145 25 Y CA 0.211 58.360 58.100 0.083 0.000 1.148 25 Y CB -1.530 37.065 38.460 0.225 0.000 0.981 25 Y HN 0.324 nan 8.280 nan 0.000 0.507 26 A N 0.301 123.312 122.820 0.318 0.000 1.883 26 A HA -0.164 4.157 4.320 0.001 0.000 0.217 26 A C 2.434 180.118 177.584 0.168 0.000 1.186 26 A CA 1.780 53.955 52.037 0.231 0.000 0.624 26 A CB -1.213 17.851 19.000 0.108 0.000 0.822 26 A HN 0.444 nan 8.150 nan 0.000 0.444 27 L N -0.894 120.390 121.223 0.102 0.000 2.017 27 L HA -0.183 4.158 4.340 0.001 0.000 0.208 27 L C 3.132 180.031 176.870 0.048 0.000 1.073 27 L CA 1.091 55.968 54.840 0.061 0.000 0.745 27 L CB -0.499 41.580 42.059 0.033 0.000 0.894 27 L HN 0.445 nan 8.230 nan 0.000 0.432 28 A N -0.192 122.640 122.820 0.020 0.000 1.883 28 A HA -0.232 4.089 4.320 0.001 0.000 0.217 28 A C 2.091 179.598 177.584 -0.129 0.000 1.186 28 A CA 1.584 53.580 52.037 -0.068 0.000 0.624 28 A CB -0.970 17.950 19.000 -0.133 0.000 0.822 28 A HN 0.304 nan 8.150 nan 0.000 0.444 29 F N 0.149 120.029 119.950 -0.117 0.000 2.069 29 F HA -0.208 4.320 4.527 0.002 0.000 0.298 29 F C 2.866 178.584 175.800 -0.137 0.000 1.113 29 F CA 1.345 59.178 58.000 -0.278 0.000 1.214 29 F CB -0.357 38.446 39.000 -0.330 0.000 0.978 29 F HN 0.275 nan 8.300 nan 0.000 0.474 30 A N -0.571 122.327 122.820 0.131 0.000 1.933 30 A HA -0.233 4.088 4.320 0.001 0.000 0.218 30 A C 2.063 179.689 177.584 0.070 0.000 1.175 30 A CA 1.725 53.808 52.037 0.076 0.000 0.628 30 A CB -0.850 18.186 19.000 0.060 0.000 0.814 30 A HN 0.470 nan 8.150 nan 0.000 0.444 31 E N -0.299 119.940 120.200 0.064 0.000 2.204 31 E HA -0.144 4.207 4.350 0.001 0.000 0.195 31 E C 1.274 177.926 176.600 0.086 0.000 0.990 31 E CA 0.736 57.172 56.400 0.060 0.000 0.821 31 E CB -0.004 29.721 29.700 0.043 0.000 0.750 31 E HN 0.565 nan 8.360 nan 0.000 0.477 32 R N -1.271 119.308 120.500 0.132 0.000 2.586 32 R HA 0.183 4.524 4.340 0.001 0.000 0.306 32 R C 0.569 177.010 176.300 0.236 0.000 1.079 32 R CA 0.457 56.683 56.100 0.210 0.000 1.083 32 R CB 0.964 31.464 30.300 0.334 0.000 1.306 32 R HN 0.235 nan 8.270 nan 0.000 0.567 33 G N 0.122 109.011 108.800 0.148 0.000 2.157 33 G HA2 -0.294 3.667 3.960 0.001 0.000 0.239 33 G HA3 -0.294 3.667 3.960 0.001 0.000 0.239 33 G C 0.239 175.187 174.900 0.080 0.000 0.982 33 G CA -0.091 45.070 45.100 0.101 0.000 0.650 33 G HN 0.488 nan 8.290 nan 0.000 0.527 34 A N 0.308 123.191 122.820 0.105 0.000 2.425 34 A HA 0.646 4.966 4.320 0.001 0.000 0.249 34 A C 0.766 178.265 177.584 -0.142 0.000 1.084 34 A CA -0.017 52.025 52.037 0.009 0.000 0.781 34 A CB 0.216 19.209 19.000 -0.012 0.000 1.019 34 A HN 0.989 nan 8.150 nan 0.000 0.490 35 L N 3.310 124.337 121.223 -0.327 0.000 2.363 35 L HA 0.286 4.626 4.340 0.001 0.000 0.286 35 L C -0.576 175.955 176.870 -0.566 0.000 1.106 35 L CA -0.465 53.965 54.840 -0.684 0.000 0.859 35 L CB 0.090 41.372 42.059 -1.295 0.000 1.223 35 L HN 0.368 nan 8.230 nan 0.000 0.446 36 V N 4.226 123.989 119.914 -0.251 0.000 2.439 36 V HA 0.274 4.395 4.120 0.001 0.000 0.282 36 V C 0.346 176.476 176.094 0.059 0.000 1.039 36 V CA -0.688 61.549 62.300 -0.106 0.000 0.913 36 V CB 1.940 33.736 31.823 -0.045 0.000 0.983 36 V HN 0.405 nan 8.190 nan 0.000 0.460 37 V N 5.680 125.615 119.914 0.035 0.000 2.348 37 V HA 0.250 4.370 4.120 0.001 0.000 0.270 37 V C 0.135 176.221 176.094 -0.014 0.000 1.037 37 V CA -0.484 61.846 62.300 0.050 0.000 0.872 37 V CB 1.421 33.265 31.823 0.036 0.000 1.002 37 V HN 0.623 nan 8.190 nan 0.000 0.464 38 V N 6.163 126.065 119.914 -0.019 0.000 2.339 38 V HA 0.219 4.340 4.120 0.001 0.000 0.261 38 V C 0.567 176.625 176.094 -0.061 0.000 1.058 38 V CA -0.275 62.011 62.300 -0.024 0.000 0.897 38 V CB 0.682 32.504 31.823 -0.002 0.000 1.052 38 V HN 0.921 nan 8.190 nan 0.000 0.480 39 N N 4.556 123.229 118.700 -0.044 0.000 2.438 39 N HA 0.266 5.007 4.740 0.001 0.000 0.282 39 N C -1.352 174.150 175.510 -0.012 0.000 1.037 39 N CA -0.200 52.820 53.050 -0.050 0.000 0.942 39 N CB 1.567 40.031 38.487 -0.039 0.000 1.136 39 N HN 0.691 nan 8.380 nan 0.000 0.481 40 D N 3.686 124.092 120.400 0.009 0.000 2.878 40 D HA 0.032 4.673 4.640 0.001 0.000 0.211 40 D C 0.654 177.003 176.300 0.082 0.000 1.271 40 D CA -0.502 53.524 54.000 0.043 0.000 0.845 40 D CB 1.617 42.448 40.800 0.051 0.000 1.679 40 D HN 0.411 nan 8.370 nan 0.000 0.536 41 L N 3.518 124.777 121.223 0.060 0.000 2.201 41 L HA 0.150 4.491 4.340 0.001 0.000 0.212 41 L C 1.570 178.479 176.870 0.066 0.000 1.105 41 L CA 2.582 57.462 54.840 0.065 0.000 0.775 41 L CB -0.190 41.891 42.059 0.037 0.000 0.913 41 L HN 0.891 nan 8.230 nan 0.000 0.440 42 G N -1.601 107.234 108.800 0.058 0.000 2.137 42 G HA2 -0.208 3.753 3.960 0.001 0.000 0.237 42 G HA3 -0.208 3.753 3.960 0.001 0.000 0.237 42 G C 0.571 175.490 174.900 0.032 0.000 1.002 42 G CA 0.191 45.320 45.100 0.048 0.000 0.702 42 G HN 0.861 nan 8.290 nan 0.000 0.515 43 G N -0.419 108.399 108.800 0.029 0.000 2.568 43 G HA2 0.646 4.607 3.960 0.001 0.000 0.293 43 G HA3 0.646 4.607 3.960 0.001 0.000 0.293 43 G C 0.165 175.083 174.900 0.030 0.000 1.347 43 G CA 0.338 45.449 45.100 0.019 0.000 1.039 43 G HN 0.652 nan 8.290 nan 0.000 0.523 44 D N -2.111 118.297 120.400 0.012 0.000 2.433 44 D HA 0.212 4.853 4.640 0.001 0.000 0.255 44 D C 1.006 177.330 176.300 0.041 0.000 1.226 44 D CA -0.765 53.252 54.000 0.029 0.000 1.015 44 D CB 0.334 41.117 40.800 -0.029 0.000 1.091 44 D HN 0.333 nan 8.370 nan 0.000 0.527 45 F N -2.186 117.768 119.950 0.007 0.000 2.802 45 F HA 0.214 4.742 4.527 0.001 0.000 0.300 45 F C 1.113 176.923 175.800 0.016 0.000 1.168 45 F CA -0.271 57.735 58.000 0.010 0.000 1.433 45 F CB -0.165 38.839 39.000 0.006 0.000 1.115 45 F HN 0.063 nan 8.300 nan 0.000 0.582 46 K N 0.655 120.760 120.400 -0.492 0.000 2.399 46 K HA 0.472 4.792 4.320 0.001 0.000 0.204 46 K C 1.234 177.747 176.600 -0.146 0.000 1.023 46 K CA 0.293 56.356 56.287 -0.373 0.000 1.127 46 K CB -0.136 32.054 32.500 -0.517 0.000 0.856 46 K HN 0.677 nan 8.250 nan 0.000 0.514 47 G N 0.511 109.260 108.800 -0.084 0.000 2.149 47 G HA2 -0.221 3.740 3.960 0.001 0.000 0.235 47 G HA3 -0.221 3.740 3.960 0.001 0.000 0.235 47 G C -0.021 174.857 174.900 -0.037 0.000 1.018 47 G CA 0.132 45.211 45.100 -0.035 0.000 0.728 47 G HN 0.358 nan 8.290 nan 0.000 0.508 48 V N 0.151 120.031 119.914 -0.056 0.000 2.417 48 V HA 0.908 5.029 4.120 0.001 0.000 0.291 48 V C 0.919 176.997 176.094 -0.026 0.000 1.024 48 V CA 0.572 62.847 62.300 -0.042 0.000 0.861 48 V CB 0.943 32.730 31.823 -0.059 0.000 0.985 48 V HN 2.083 nan 8.190 nan 0.000 0.436 49 G N 3.108 111.900 108.800 -0.014 0.000 2.592 49 G HA2 0.506 4.467 3.960 0.001 0.000 0.684 49 G HA3 0.506 4.467 3.960 0.001 0.000 0.684 49 G C -0.802 174.098 174.900 0.001 0.000 1.291 49 G CA 0.015 45.110 45.100 -0.007 0.000 0.891 49 G HN 1.437 nan 8.290 nan 0.000 0.544 50 K N -1.162 119.238 120.400 0.001 0.000 2.598 50 K HA 1.097 5.418 4.320 0.001 0.000 0.271 50 K C 0.086 176.682 176.600 -0.006 0.000 0.947 50 K CA 0.589 56.879 56.287 0.006 0.000 0.854 50 K CB 1.344 33.847 32.500 0.006 0.000 1.401 50 K HN 2.836 nan 8.250 nan 0.000 0.415 51 G N -0.403 108.394 108.800 -0.005 0.000 2.616 51 G HA2 0.475 4.436 3.960 0.001 0.000 0.294 51 G HA3 0.475 4.436 3.960 0.001 0.000 0.294 51 G C 0.434 175.305 174.900 -0.048 0.000 1.489 51 G CA 0.421 45.499 45.100 -0.036 0.000 0.836 51 G HN 0.810 nan 8.290 nan 0.000 0.527 52 S N -0.255 115.351 115.700 -0.156 0.000 2.446 52 S HA 0.058 4.529 4.470 0.001 0.000 0.225 52 S C 3.076 177.648 174.600 -0.046 0.000 1.016 52 S CA 1.458 59.487 58.200 -0.284 0.000 0.943 52 S CB -0.289 62.581 63.200 -0.550 0.000 0.786 52 S HN 1.272 nan 8.310 nan 0.000 0.508 53 L N 1.366 122.571 121.223 -0.030 0.000 2.012 53 L HA 0.078 4.418 4.340 0.001 0.000 0.210 53 L C 2.760 179.658 176.870 0.046 0.000 1.073 53 L CA 2.347 57.192 54.840 0.008 0.000 0.748 53 L CB -2.180 39.877 42.059 -0.002 0.000 0.891 53 L HN 0.481 nan 8.230 nan 0.000 0.431 54 A N -0.623 122.229 122.820 0.053 0.000 1.865 54 A HA 0.021 4.342 4.320 0.001 0.000 0.217 54 A C 2.824 180.454 177.584 0.077 0.000 1.191 54 A CA 2.911 54.982 52.037 0.058 0.000 0.623 54 A CB -1.107 17.925 19.000 0.054 0.000 0.826 54 A HN 1.417 nan 8.150 nan 0.000 0.444 55 A N -0.528 122.369 122.820 0.129 0.000 1.898 55 A HA -0.140 4.181 4.320 0.001 0.000 0.216 55 A C 1.817 179.479 177.584 0.131 0.000 1.181 55 A CA 1.950 54.064 52.037 0.129 0.000 0.620 55 A CB -0.650 18.448 19.000 0.164 0.000 0.819 55 A HN 0.446 nan 8.150 nan 0.000 0.442 56 D N -0.222 120.288 120.400 0.183 0.000 2.123 56 D HA -0.116 4.524 4.640 0.001 0.000 0.196 56 D C 1.964 178.311 176.300 0.077 0.000 0.992 56 D CA 1.297 55.380 54.000 0.139 0.000 0.833 56 D CB -0.179 40.694 40.800 0.122 0.000 0.954 56 D HN 0.461 nan 8.370 nan 0.000 0.455 57 K N -0.017 120.418 120.400 0.059 0.000 2.063 57 K HA -0.105 4.216 4.320 0.001 0.000 0.208 57 K C 2.068 178.690 176.600 0.037 0.000 1.048 57 K CA 0.873 57.184 56.287 0.040 0.000 0.928 57 K CB -0.084 32.434 32.500 0.030 0.000 0.713 57 K HN 0.060 nan 8.250 nan 0.000 0.442 58 V N 0.690 120.628 119.914 0.039 0.000 2.488 58 V HA -0.167 3.954 4.120 0.001 0.000 0.246 58 V C 2.231 178.347 176.094 0.038 0.000 1.046 58 V CA 1.171 63.491 62.300 0.033 0.000 1.053 58 V CB -0.169 31.671 31.823 0.027 0.000 0.679 58 V HN 0.061 nan 8.190 nan 0.000 0.458 59 V N 0.199 120.140 119.914 0.044 0.000 2.332 59 V HA -0.295 3.826 4.120 0.001 0.000 0.248 59 V C 2.433 178.554 176.094 0.045 0.000 1.055 59 V CA 2.172 64.499 62.300 0.046 0.000 1.038 59 V CB -0.655 31.196 31.823 0.047 0.000 0.651 59 V HN 0.614 nan 8.190 nan 0.000 0.450 60 E N -0.220 120.006 120.200 0.043 0.000 2.072 60 E HA -0.218 4.132 4.350 0.001 0.000 0.191 60 E C 2.265 178.883 176.600 0.031 0.000 0.985 60 E CA 1.359 57.781 56.400 0.036 0.000 0.801 60 E CB -0.140 29.581 29.700 0.034 0.000 0.750 60 E HN 0.695 nan 8.360 nan 0.000 0.452 61 E N 0.622 120.840 120.200 0.029 0.000 2.058 61 E HA -0.204 4.146 4.350 0.001 0.000 0.194 61 E C 2.174 178.791 176.600 0.028 0.000 0.997 61 E CA 0.934 57.349 56.400 0.025 0.000 0.801 61 E CB -0.168 29.545 29.700 0.021 0.000 0.746 61 E HN 0.280 nan 8.360 nan 0.000 0.450 62 I N 0.800 121.390 120.570 0.034 0.000 2.163 62 I HA -0.295 3.876 4.170 0.001 0.000 0.243 62 I C 2.603 178.743 176.117 0.038 0.000 1.085 62 I CA 1.264 62.587 61.300 0.038 0.000 1.347 62 I CB -0.164 37.863 38.000 0.044 0.000 1.044 62 I HN 0.011 nan 8.210 nan 0.000 0.408 63 R N 0.067 120.590 120.500 0.039 0.000 2.081 63 R HA -0.111 4.230 4.340 0.001 0.000 0.235 63 R C 2.467 178.785 176.300 0.031 0.000 1.131 63 R CA 1.185 57.308 56.100 0.038 0.000 0.960 63 R CB -0.244 30.079 30.300 0.039 0.000 0.856 63 R HN 0.272 nan 8.270 nan 0.000 0.436 64 R N 0.237 120.753 120.500 0.028 0.000 2.096 64 R HA -0.084 4.257 4.340 0.001 0.000 0.235 64 R C 1.794 178.107 176.300 0.022 0.000 1.127 64 R CA 1.261 57.375 56.100 0.023 0.000 0.968 64 R CB -0.044 30.268 30.300 0.020 0.000 0.861 64 R HN 0.170 nan 8.270 nan 0.000 0.440 65 R N -0.683 119.832 120.500 0.025 0.000 2.319 65 R HA 0.053 4.393 4.340 0.001 0.000 0.204 65 R C 0.782 177.098 176.300 0.027 0.000 0.954 65 R CA 0.534 56.648 56.100 0.024 0.000 1.066 65 R CB 0.542 30.857 30.300 0.025 0.000 0.991 65 R HN 0.392 nan 8.270 nan 0.000 0.486 66 G N 0.120 108.937 108.800 0.028 0.000 2.132 66 G HA2 -0.227 3.733 3.960 0.001 0.000 0.234 66 G HA3 -0.227 3.733 3.960 0.001 0.000 0.234 66 G C 0.293 175.212 174.900 0.032 0.000 0.989 66 G CA -0.142 44.975 45.100 0.028 0.000 0.676 66 G HN 0.540 nan 8.290 nan 0.000 0.522 67 G N -0.951 107.870 108.800 0.035 0.000 2.531 67 G HA2 0.650 4.611 3.960 0.001 0.000 0.313 67 G HA3 0.650 4.611 3.960 0.001 0.000 0.313 67 G C -0.536 174.389 174.900 0.042 0.000 1.238 67 G CA -0.643 44.479 45.100 0.037 0.000 0.994 67 G HN 0.273 nan 8.290 nan 0.000 0.493 68 K N -0.535 119.887 120.400 0.037 0.000 2.323 68 K HA 0.755 5.076 4.320 0.001 0.000 0.259 68 K C -0.347 176.305 176.600 0.087 0.000 0.947 68 K CA -0.136 56.192 56.287 0.068 0.000 0.819 68 K CB 1.689 34.221 32.500 0.055 0.000 1.109 68 K HN 0.804 nan 8.250 nan 0.000 0.429 69 A N 1.479 124.394 122.820 0.158 0.000 2.612 69 A HA 0.770 5.091 4.320 0.001 0.000 0.293 69 A C -1.666 176.023 177.584 0.176 0.000 1.075 69 A CA -0.704 51.438 52.037 0.175 0.000 0.680 69 A CB 1.646 20.698 19.000 0.087 0.000 1.279 69 A HN 0.446 nan 8.150 nan 0.000 0.411 70 V N 0.213 120.214 119.914 0.145 0.000 3.007 70 V HA 0.841 4.962 4.120 0.001 0.000 0.311 70 V C 0.031 176.090 176.094 -0.058 0.000 1.120 70 V CA 0.058 62.359 62.300 0.003 0.000 0.980 70 V CB 1.948 33.692 31.823 -0.131 0.000 1.033 70 V HN 2.054 nan 8.190 nan 0.000 0.429 71 A N 4.448 127.181 122.820 -0.145 0.000 2.303 71 A HA 0.702 5.023 4.320 0.001 0.000 0.317 71 A C -0.341 176.901 177.584 -0.570 0.000 1.149 71 A CA -0.601 51.251 52.037 -0.309 0.000 0.822 71 A CB 0.664 19.497 19.000 -0.280 0.000 1.131 71 A HN 0.894 nan 8.150 nan 0.000 0.493 72 N N 1.010 119.366 118.700 -0.573 0.000 2.258 72 N HA 0.389 5.130 4.740 0.001 0.000 0.299 72 N C -1.188 174.021 175.510 -0.501 0.000 1.047 72 N CA -0.301 52.416 53.050 -0.555 0.000 0.814 72 N CB 1.266 39.609 38.487 -0.240 0.000 1.413 72 N HN 0.602 nan 8.380 nan 0.000 0.478 73 Y N 0.132 120.428 120.300 -0.007 0.000 2.481 73 Y HA 0.286 4.836 4.550 0.001 0.000 0.247 73 Y C 0.178 176.075 175.900 -0.005 0.000 1.151 73 Y CA -0.716 57.381 58.100 -0.005 0.000 1.238 73 Y CB 0.589 39.046 38.460 -0.006 0.000 1.179 73 Y HN 0.296 nan 8.280 nan 0.000 0.524 74 D N 0.862 121.309 120.400 0.078 0.000 2.339 74 D HA 0.008 4.649 4.640 0.001 0.000 0.245 74 D C 0.068 176.389 176.300 0.034 0.000 1.115 74 D CA 0.147 54.178 54.000 0.051 0.000 0.917 74 D CB 1.603 42.415 40.800 0.020 0.000 1.192 74 D HN 0.023 nan 8.370 nan 0.000 0.428 75 S N 0.223 115.941 115.700 0.030 0.000 2.562 75 S HA 0.023 4.494 4.470 0.001 0.000 0.281 75 S C 1.681 176.286 174.600 0.009 0.000 1.333 75 S CA -0.829 57.382 58.200 0.019 0.000 1.052 75 S CB 0.828 64.040 63.200 0.019 0.000 0.884 75 S HN 0.308 nan 8.310 nan 0.000 0.506 76 V N 2.925 122.840 119.914 0.001 0.000 2.828 76 V HA -0.137 3.984 4.120 0.001 0.000 0.260 76 V C 1.831 177.928 176.094 0.006 0.000 1.101 76 V CA 2.013 64.312 62.300 -0.002 0.000 1.123 76 V CB -1.280 30.538 31.823 -0.008 0.000 0.704 76 V HN 0.918 nan 8.190 nan 0.000 0.493 77 E N 0.856 121.065 120.200 0.016 0.000 2.160 77 E HA -0.152 4.199 4.350 0.001 0.000 0.195 77 E C 0.883 177.497 176.600 0.022 0.000 0.991 77 E CA 1.321 57.739 56.400 0.030 0.000 0.810 77 E CB -0.128 29.593 29.700 0.035 0.000 0.742 77 E HN 0.696 nan 8.360 nan 0.000 0.466 78 E N 0.532 120.739 120.200 0.012 0.000 2.427 78 E HA 0.099 4.450 4.350 0.001 0.000 0.259 78 E C 0.950 177.545 176.600 -0.009 0.000 1.267 78 E CA -0.060 56.343 56.400 0.005 0.000 1.425 78 E CB 0.562 30.269 29.700 0.011 0.000 1.482 78 E HN 0.262 nan 8.360 nan 0.000 0.460 79 G N 1.447 110.233 108.800 -0.023 0.000 2.450 79 G HA2 -0.337 3.624 3.960 0.001 0.000 0.220 79 G HA3 -0.337 3.624 3.960 0.001 0.000 0.220 79 G C 1.455 176.334 174.900 -0.035 0.000 1.130 79 G CA 0.669 45.747 45.100 -0.037 0.000 0.760 79 G HN 0.367 nan 8.290 nan 0.000 0.557 80 E N 0.611 120.791 120.200 -0.033 0.000 2.058 80 E HA -0.103 4.247 4.350 0.001 0.000 0.194 80 E C 2.817 179.410 176.600 -0.012 0.000 0.997 80 E CA 2.199 58.589 56.400 -0.017 0.000 0.801 80 E CB -0.251 29.442 29.700 -0.012 0.000 0.746 80 E HN 0.410 nan 8.360 nan 0.000 0.450 81 K N 0.078 120.471 120.400 -0.012 0.000 2.148 81 K HA -0.044 4.277 4.320 0.001 0.000 0.204 81 K C 2.140 178.724 176.600 -0.027 0.000 1.050 81 K CA 1.414 57.692 56.287 -0.014 0.000 0.942 81 K CB -1.022 31.475 32.500 -0.004 0.000 0.724 81 K HN 0.116 nan 8.250 nan 0.000 0.446 82 V N 0.621 120.518 119.914 -0.028 0.000 2.343 82 V HA -0.205 3.916 4.120 0.001 0.000 0.247 82 V C 2.428 178.496 176.094 -0.043 0.000 1.051 82 V CA 1.715 63.992 62.300 -0.039 0.000 1.036 82 V CB -0.219 31.585 31.823 -0.031 0.000 0.654 82 V HN 0.371 nan 8.190 nan 0.000 0.451 83 V N 0.202 120.096 119.914 -0.033 0.000 2.548 83 V HA -0.176 3.945 4.120 0.001 0.000 0.249 83 V C 2.942 179.002 176.094 -0.056 0.000 1.055 83 V CA 2.062 64.341 62.300 -0.036 0.000 1.065 83 V CB -0.911 30.904 31.823 -0.014 0.000 0.681 83 V HN 0.688 nan 8.190 nan 0.000 0.462 84 K N -0.104 120.268 120.400 -0.047 0.000 2.103 84 K HA -0.278 4.043 4.320 0.001 0.000 0.207 84 K C 2.074 178.629 176.600 -0.076 0.000 1.048 84 K CA 2.305 58.559 56.287 -0.055 0.000 0.930 84 K CB -1.607 30.872 32.500 -0.035 0.000 0.716 84 K HN 0.581 nan 8.250 nan 0.000 0.444 85 T N 0.544 115.050 114.554 -0.081 0.000 2.720 85 T HA -0.062 4.289 4.350 0.001 0.000 0.268 85 T C 2.375 177.005 174.700 -0.117 0.000 1.037 85 T CA 1.608 63.642 62.100 -0.111 0.000 1.144 85 T CB -0.556 68.237 68.868 -0.125 0.000 0.864 85 T HN 0.676 nan 8.240 nan 0.000 0.444 86 A N 1.311 124.095 122.820 -0.059 0.000 1.883 86 A HA 0.126 4.447 4.320 0.001 0.000 0.217 86 A C 2.769 180.340 177.584 -0.023 0.000 1.186 86 A CA 2.043 54.091 52.037 0.018 0.000 0.624 86 A CB -1.340 17.671 19.000 0.018 0.000 0.822 86 A HN 0.537 nan 8.150 nan 0.000 0.444 87 L N -0.824 120.345 121.223 -0.091 0.000 2.056 87 L HA -0.128 4.213 4.340 0.001 0.000 0.207 87 L C 2.179 178.990 176.870 -0.098 0.000 1.078 87 L CA 2.918 57.689 54.840 -0.115 0.000 0.749 87 L CB -1.709 40.251 42.059 -0.166 0.000 0.901 87 L HN 0.465 nan 8.230 nan 0.000 0.433 88 D N -0.260 120.071 120.400 -0.115 0.000 2.097 88 D HA 0.002 4.643 4.640 0.001 0.000 0.197 88 D C 2.485 178.669 176.300 -0.194 0.000 0.984 88 D CA 1.738 55.662 54.000 -0.126 0.000 0.826 88 D CB -0.236 40.495 40.800 -0.114 0.000 0.973 88 D HN 0.580 nan 8.370 nan 0.000 0.460 89 A N -0.502 122.124 122.820 -0.323 0.000 1.897 89 A HA -0.019 4.302 4.320 0.001 0.000 0.215 89 A C 1.655 178.836 177.584 -0.673 0.000 1.181 89 A CA 0.967 52.626 52.037 -0.629 0.000 0.620 89 A CB -0.485 17.901 19.000 -1.022 0.000 0.821 89 A HN 0.257 nan 8.150 nan 0.000 0.443 90 F N -2.460 117.455 119.950 -0.058 0.000 2.784 90 F HA 0.395 4.923 4.527 0.001 0.000 0.323 90 F C 1.707 177.472 175.800 -0.059 0.000 1.085 90 F CA 0.437 58.404 58.000 -0.055 0.000 1.196 90 F CB 0.806 39.771 39.000 -0.059 0.000 1.053 90 F HN 0.370 nan 8.300 nan 0.000 0.578 91 G N 1.861 110.696 108.800 0.059 0.000 2.157 91 G HA2 -0.257 3.703 3.960 0.001 0.000 0.248 91 G HA3 -0.257 3.703 3.960 0.001 0.000 0.248 91 G C 0.187 175.078 174.900 -0.014 0.000 0.979 91 G CA 0.248 45.353 45.100 0.008 0.000 0.650 91 G HN 0.528 nan 8.290 nan 0.000 0.529 92 R N -1.880 118.614 120.500 -0.010 0.000 2.752 92 R HA 0.743 5.084 4.340 0.001 0.000 0.277 92 R C -2.139 174.132 176.300 -0.049 0.000 1.024 92 R CA -0.944 55.123 56.100 -0.055 0.000 0.866 92 R CB 0.683 30.969 30.300 -0.024 0.000 1.278 92 R HN 0.893 nan 8.270 nan 0.000 0.473 93 I N 0.864 121.396 120.570 -0.063 0.000 2.534 93 I HA 0.403 4.574 4.170 0.001 0.000 0.288 93 I C -1.066 175.050 176.117 -0.002 0.000 1.077 93 I CA -0.431 60.846 61.300 -0.039 0.000 1.051 93 I CB 2.199 40.167 38.000 -0.053 0.000 1.234 93 I HN 0.775 nan 8.210 nan 0.000 0.425 94 D N 4.668 125.072 120.400 0.007 0.000 2.504 94 D HA 0.273 4.914 4.640 0.001 0.000 0.276 94 D C -0.452 175.900 176.300 0.087 0.000 1.073 94 D CA 0.909 54.967 54.000 0.097 0.000 0.905 94 D CB 1.173 42.028 40.800 0.092 0.000 1.350 94 D HN 0.235 nan 8.370 nan 0.000 0.496 95 V N 1.706 121.615 119.914 -0.009 0.000 2.638 95 V HA 0.417 4.538 4.120 0.001 0.000 0.306 95 V C -0.423 175.605 176.094 -0.110 0.000 1.052 95 V CA -0.761 61.502 62.300 -0.062 0.000 0.885 95 V CB 2.757 34.506 31.823 -0.124 0.000 0.999 95 V HN -0.242 nan 8.190 nan 0.000 0.424 96 V N 5.327 125.204 119.914 -0.062 0.000 2.407 96 V HA 0.430 4.550 4.120 0.001 0.000 0.291 96 V C -0.333 175.751 176.094 -0.017 0.000 1.018 96 V CA -0.569 61.707 62.300 -0.040 0.000 0.842 96 V CB 2.022 33.850 31.823 0.009 0.000 0.996 96 V HN 0.604 nan 8.190 nan 0.000 0.426 97 V N 5.367 125.271 119.914 -0.017 0.000 2.277 97 V HA 0.328 4.449 4.120 0.001 0.000 0.269 97 V C 0.252 176.398 176.094 0.088 0.000 1.036 97 V CA -0.770 61.561 62.300 0.052 0.000 0.821 97 V CB 1.040 32.925 31.823 0.104 0.000 1.052 97 V HN 0.807 nan 8.190 nan 0.000 0.462 98 N N 4.149 122.899 118.700 0.083 0.000 2.402 98 N HA 0.061 4.802 4.740 0.001 0.000 0.259 98 N C 0.707 176.286 175.510 0.115 0.000 1.167 98 N CA 0.222 53.321 53.050 0.081 0.000 0.949 98 N CB 0.893 39.421 38.487 0.069 0.000 1.212 98 N HN 0.768 nan 8.380 nan 0.000 0.493 99 N N 1.371 120.139 118.700 0.114 0.000 2.360 99 N HA 0.054 4.795 4.740 0.001 0.000 0.211 99 N C -0.059 175.492 175.510 0.068 0.000 1.147 99 N CA -0.260 52.873 53.050 0.138 0.000 0.866 99 N CB 0.322 38.925 38.487 0.193 0.000 1.206 99 N HN 0.405 nan 8.380 nan 0.000 0.478 100 A N 0.127 122.960 122.820 0.021 0.000 2.584 100 A HA 0.489 4.810 4.320 0.001 0.000 0.239 100 A C 0.621 178.125 177.584 -0.133 0.000 1.043 100 A CA 0.890 52.905 52.037 -0.036 0.000 0.756 100 A CB -0.657 18.317 19.000 -0.044 0.000 0.963 100 A HN 0.480 nan 8.150 nan 0.000 0.511 101 G N 0.627 109.344 108.800 -0.138 0.000 2.601 101 G HA2 0.631 4.592 3.960 0.001 0.000 0.291 101 G HA3 0.631 4.592 3.960 0.001 0.000 0.291 101 G C -0.921 173.961 174.900 -0.030 0.000 1.456 101 G CA -0.096 44.817 45.100 -0.312 0.000 0.804 101 G HN 1.545 nan 8.290 nan 0.000 0.499 102 I N -2.312 118.319 120.570 0.100 0.000 3.191 102 I HA 0.788 4.959 4.170 0.001 0.000 0.313 102 I C -1.271 175.062 176.117 0.360 0.000 1.193 102 I CA -1.393 60.043 61.300 0.226 0.000 0.968 102 I CB 2.361 40.421 38.000 0.100 0.000 1.262 102 I HN 0.420 nan 8.210 nan 0.000 0.456 103 L N 2.129 123.500 121.223 0.247 0.000 2.362 103 L HA 0.651 4.992 4.340 0.001 0.000 0.271 103 L C -0.539 176.374 176.870 0.072 0.000 1.002 103 L CA -0.772 54.142 54.840 0.123 0.000 0.818 103 L CB 1.872 44.016 42.059 0.141 0.000 1.298 103 L HN 0.606 nan 8.230 nan 0.000 0.420 104 R N 1.820 122.351 120.500 0.051 0.000 2.674 104 R HA 0.219 4.560 4.340 0.001 0.000 0.270 104 R C -1.268 175.067 176.300 0.058 0.000 1.492 104 R CA -0.680 55.450 56.100 0.050 0.000 1.624 104 R CB 0.524 30.868 30.300 0.073 0.000 1.307 104 R HN 0.552 nan 8.270 nan 0.000 0.683 105 D N 1.554 121.981 120.400 0.046 0.000 2.424 105 D HA 0.164 4.804 4.640 0.001 0.000 0.244 105 D C 0.166 176.517 176.300 0.086 0.000 1.134 105 D CA 0.480 54.517 54.000 0.062 0.000 0.881 105 D CB 1.314 42.150 40.800 0.060 0.000 1.191 105 D HN -0.005 nan 8.370 nan 0.000 0.445 106 R N 0.255 120.818 120.500 0.105 0.000 2.644 106 R HA 0.150 4.491 4.340 0.001 0.000 0.257 106 R C -0.842 175.524 176.300 0.110 0.000 1.082 106 R CA -0.527 55.634 56.100 0.103 0.000 0.927 106 R CB 1.143 31.492 30.300 0.082 0.000 1.258 106 R HN 0.440 nan 8.270 nan 0.000 0.459 107 S N 2.692 118.459 115.700 0.111 0.000 2.579 107 S HA 0.063 4.534 4.470 0.001 0.000 0.275 107 S C 1.128 175.778 174.600 0.083 0.000 1.345 107 S CA -0.351 57.887 58.200 0.063 0.000 1.031 107 S CB 0.373 63.643 63.200 0.116 0.000 0.892 107 S HN 0.524 nan 8.310 nan 0.000 0.529 108 F N 2.831 122.730 119.950 -0.085 0.000 2.065 108 F HA -0.118 4.410 4.527 0.001 0.000 0.298 108 F C 2.505 178.304 175.800 -0.002 0.000 1.112 108 F CA 2.125 60.106 58.000 -0.031 0.000 1.212 108 F CB -1.172 37.794 39.000 -0.058 0.000 0.975 108 F HN 0.785 nan 8.300 nan 0.000 0.476 109 A N -0.161 122.626 122.820 -0.056 0.000 2.125 109 A HA -0.154 4.167 4.320 0.001 0.000 0.219 109 A C 2.156 179.664 177.584 -0.126 0.000 1.156 109 A CA 1.506 53.461 52.037 -0.137 0.000 0.671 109 A CB -0.658 18.337 19.000 -0.009 0.000 0.794 109 A HN 0.528 nan 8.150 nan 0.000 0.459 110 R N -0.944 119.514 120.500 -0.070 0.000 2.312 110 R HA 0.303 4.644 4.340 0.001 0.000 0.205 110 R C -0.353 175.926 176.300 -0.035 0.000 0.904 110 R CA -0.197 55.884 56.100 -0.032 0.000 1.052 110 R CB 0.081 30.392 30.300 0.018 0.000 1.014 110 R HN 0.440 nan 8.270 nan 0.000 0.503 111 I N 2.684 123.210 120.570 -0.074 0.000 2.581 111 I HA -0.072 4.099 4.170 0.001 0.000 0.285 111 I C 0.896 176.989 176.117 -0.040 0.000 1.129 111 I CA 0.052 61.339 61.300 -0.021 0.000 1.397 111 I CB 0.608 38.611 38.000 0.006 0.000 1.399 111 I HN 0.139 nan 8.210 nan 0.000 0.537 112 S N 3.616 119.323 115.700 0.012 0.000 2.624 112 S HA 0.142 4.613 4.470 0.001 0.000 0.263 112 S C 0.790 175.416 174.600 0.043 0.000 1.287 112 S CA -0.708 57.495 58.200 0.007 0.000 0.990 112 S CB 1.282 64.493 63.200 0.019 0.000 0.950 112 S HN 0.564 nan 8.310 nan 0.000 0.561 113 D N 0.666 121.077 120.400 0.018 0.000 2.104 113 D HA -0.129 4.512 4.640 0.001 0.000 0.194 113 D C 1.777 178.150 176.300 0.122 0.000 0.994 113 D CA 1.713 55.739 54.000 0.044 0.000 0.830 113 D CB -0.390 40.412 40.800 0.004 0.000 0.959 113 D HN 0.848 nan 8.370 nan 0.000 0.452 114 E N 0.400 120.653 120.200 0.088 0.000 2.077 114 E HA -0.188 4.163 4.350 0.001 0.000 0.193 114 E C 1.325 177.999 176.600 0.124 0.000 0.989 114 E CA 1.026 57.483 56.400 0.094 0.000 0.800 114 E CB 0.149 29.883 29.700 0.056 0.000 0.746 114 E HN 0.120 nan 8.360 nan 0.000 0.452 115 D N 0.261 120.737 120.400 0.125 0.000 2.116 115 D HA -0.214 4.427 4.640 0.001 0.000 0.193 115 D C 1.489 177.918 176.300 0.216 0.000 0.998 115 D CA 0.922 55.008 54.000 0.143 0.000 0.836 115 D CB -0.544 40.336 40.800 0.134 0.000 0.951 115 D HN 0.435 nan 8.370 nan 0.000 0.449 116 W N 1.852 123.195 121.300 0.071 0.000 2.380 116 W HA -0.156 4.505 4.660 0.001 0.000 0.317 116 W C 1.467 178.079 176.519 0.156 0.000 1.196 116 W CA 1.211 58.622 57.345 0.110 0.000 1.307 116 W CB -0.328 29.139 29.460 0.011 0.000 1.157 116 W HN -0.097 nan 8.180 nan 0.000 0.483 117 D N 0.738 121.358 120.400 0.367 0.000 2.116 117 D HA -0.246 4.395 4.640 0.001 0.000 0.193 117 D C 2.062 178.457 176.300 0.159 0.000 0.998 117 D CA 2.055 56.207 54.000 0.253 0.000 0.836 117 D CB -0.834 40.082 40.800 0.195 0.000 0.951 117 D HN 0.220 nan 8.370 nan 0.000 0.449 118 I N 0.254 120.903 120.570 0.131 0.000 2.226 118 I HA -0.228 3.942 4.170 0.001 0.000 0.245 118 I C 1.889 178.066 176.117 0.099 0.000 1.100 118 I CA 0.834 62.192 61.300 0.096 0.000 1.374 118 I CB 0.144 38.189 38.000 0.076 0.000 1.057 118 I HN -0.050 nan 8.210 nan 0.000 0.413 119 I N 0.329 120.965 120.570 0.110 0.000 2.179 119 I HA -0.311 3.859 4.170 0.001 0.000 0.242 119 I C 2.440 178.576 176.117 0.032 0.000 1.088 119 I CA 1.834 63.212 61.300 0.130 0.000 1.357 119 I CB -1.700 36.329 38.000 0.048 0.000 1.051 119 I HN 0.331 nan 8.210 nan 0.000 0.409 120 H N 0.745 119.742 119.070 -0.120 0.000 2.428 120 H HA -0.073 4.484 4.556 0.001 0.000 0.296 120 H C 2.268 177.600 175.328 0.006 0.000 1.062 120 H CA 1.427 57.404 56.048 -0.117 0.000 1.350 120 H CB -0.068 29.551 29.762 -0.239 0.000 1.403 120 H HN 0.365 nan 8.280 nan 0.000 0.533 121 R N 0.020 120.596 120.500 0.127 0.000 2.115 121 R HA -0.018 4.323 4.340 0.001 0.000 0.226 121 R C 1.607 177.945 176.300 0.063 0.000 1.100 121 R CA 1.362 57.524 56.100 0.102 0.000 0.980 121 R CB -0.542 29.817 30.300 0.099 0.000 0.875 121 R HN 0.105 nan 8.270 nan 0.000 0.445 122 V N 1.137 121.070 119.914 0.031 0.000 2.302 122 V HA -0.143 3.978 4.120 0.001 0.000 0.243 122 V C 2.386 178.429 176.094 -0.085 0.000 1.036 122 V CA 1.562 63.834 62.300 -0.046 0.000 1.020 122 V CB -0.607 31.153 31.823 -0.106 0.000 0.657 122 V HN 0.388 nan 8.190 nan 0.000 0.453 123 H N -0.968 118.075 119.070 -0.045 0.000 2.284 123 H HA -0.045 4.512 4.556 0.001 0.000 0.304 123 H C 2.069 177.359 175.328 -0.064 0.000 1.069 123 H CA 2.040 58.042 56.048 -0.077 0.000 1.327 123 H CB 0.072 29.727 29.762 -0.178 0.000 1.387 123 H HN 0.259 nan 8.280 nan 0.000 0.498 124 L N 0.639 121.893 121.223 0.051 0.000 2.185 124 L HA 0.084 4.425 4.340 0.001 0.000 0.198 124 L C 2.541 179.476 176.870 0.108 0.000 1.079 124 L CA 1.258 56.117 54.840 0.033 0.000 0.780 124 L CB -0.617 41.416 42.059 -0.043 0.000 0.955 124 L HN -0.081 nan 8.230 nan 0.000 0.462 125 R N -0.588 119.988 120.500 0.127 0.000 2.120 125 R HA -0.093 4.248 4.340 0.001 0.000 0.234 125 R C 2.046 178.475 176.300 0.215 0.000 1.123 125 R CA 1.248 57.475 56.100 0.212 0.000 0.975 125 R CB -0.561 29.845 30.300 0.178 0.000 0.866 125 R HN 0.566 nan 8.270 nan 0.000 0.446 126 G N -0.438 108.432 108.800 0.116 0.000 2.453 126 G HA2 -0.252 3.709 3.960 0.001 0.000 0.215 126 G HA3 -0.252 3.709 3.960 0.001 0.000 0.215 126 G C 1.411 176.348 174.900 0.062 0.000 1.201 126 G CA 0.905 46.043 45.100 0.065 0.000 0.784 126 G HN 0.324 nan 8.290 nan 0.000 0.545 127 S N 0.528 116.274 115.700 0.077 0.000 2.374 127 S HA -0.164 4.307 4.470 0.001 0.000 0.227 127 S C 1.898 176.559 174.600 0.101 0.000 1.037 127 S CA 1.445 59.691 58.200 0.077 0.000 1.024 127 S CB -0.404 62.845 63.200 0.082 0.000 0.861 127 S HN 0.438 nan 8.310 nan 0.000 0.456 128 F N 2.634 122.585 119.950 0.002 0.000 2.075 128 F HA -0.151 4.377 4.527 0.001 0.000 0.297 128 F C 2.426 178.227 175.800 0.000 0.000 1.113 128 F CA 1.566 59.560 58.000 -0.010 0.000 1.218 128 F CB -0.672 38.322 39.000 -0.011 0.000 0.984 128 F HN 0.078 nan 8.300 nan 0.000 0.472 129 Q N 0.439 120.055 119.800 -0.306 0.000 2.050 129 Q HA -0.141 4.200 4.340 0.001 0.000 0.202 129 Q C 2.583 178.436 176.000 -0.245 0.000 0.980 129 Q CA 1.895 57.457 55.803 -0.401 0.000 0.840 129 Q CB -1.042 27.618 28.738 -0.130 0.000 0.898 129 Q HN 0.431 nan 8.270 nan 0.000 0.424 130 V N 0.891 120.737 119.914 -0.112 0.000 2.255 130 V HA -0.259 3.862 4.120 0.001 0.000 0.247 130 V C 2.319 178.390 176.094 -0.038 0.000 1.051 130 V CA 2.297 64.565 62.300 -0.053 0.000 1.018 130 V CB -0.987 30.828 31.823 -0.014 0.000 0.641 130 V HN 0.411 nan 8.190 nan 0.000 0.445 131 T N -0.584 113.950 114.554 -0.033 0.000 2.821 131 T HA -0.186 4.165 4.350 0.001 0.000 0.267 131 T C 2.013 176.737 174.700 0.040 0.000 1.046 131 T CA 1.454 63.579 62.100 0.041 0.000 1.139 131 T CB -0.261 68.649 68.868 0.070 0.000 0.871 131 T HN 0.368 nan 8.240 nan 0.000 0.454 132 R N 1.095 121.502 120.500 -0.155 0.000 2.091 132 R HA -0.063 4.277 4.340 0.001 0.000 0.238 132 R C 2.597 178.885 176.300 -0.019 0.000 1.136 132 R CA 1.462 57.457 56.100 -0.175 0.000 0.959 132 R CB -0.460 29.526 30.300 -0.523 0.000 0.856 132 R HN 0.386 nan 8.270 nan 0.000 0.437 133 A N 0.455 123.249 122.820 -0.044 0.000 1.933 133 A HA -0.079 4.242 4.320 0.001 0.000 0.218 133 A C 2.255 179.931 177.584 0.154 0.000 1.175 133 A CA 1.623 53.682 52.037 0.038 0.000 0.628 133 A CB -0.557 18.445 19.000 0.005 0.000 0.814 133 A HN 0.532 nan 8.150 nan 0.000 0.444 134 A N -1.671 121.239 122.820 0.149 0.000 2.016 134 A HA -0.070 4.251 4.320 0.001 0.000 0.217 134 A C 1.993 179.714 177.584 0.228 0.000 1.162 134 A CA 0.935 53.086 52.037 0.189 0.000 0.662 134 A CB -0.727 18.345 19.000 0.121 0.000 0.812 134 A HN 0.830 nan 8.150 nan 0.000 0.450 135 W N 0.967 122.281 121.300 0.022 0.000 2.355 135 W HA -0.194 4.467 4.660 0.001 0.000 0.309 135 W C 1.717 178.227 176.519 -0.016 0.000 1.206 135 W CA 2.236 59.581 57.345 -0.000 0.000 1.284 135 W CB -0.106 29.347 29.460 -0.012 0.000 1.145 135 W HN 0.440 nan 8.180 nan 0.000 0.502 136 E N -0.481 119.749 120.200 0.050 0.000 2.208 136 E HA -0.163 4.188 4.350 0.001 0.000 0.193 136 E C 1.776 178.248 176.600 -0.213 0.000 0.988 136 E CA 1.567 57.896 56.400 -0.119 0.000 0.828 136 E CB -0.571 29.059 29.700 -0.117 0.000 0.763 136 E HN 0.401 nan 8.360 nan 0.000 0.478 137 H N -1.178 117.864 119.070 -0.047 0.000 2.357 137 H HA -0.002 4.556 4.556 0.002 0.000 0.301 137 H C 1.937 177.204 175.328 -0.101 0.000 1.082 137 H CA 1.770 57.785 56.048 -0.054 0.000 1.342 137 H CB -0.027 29.720 29.762 -0.024 0.000 1.389 137 H HN 0.142 nan 8.280 nan 0.000 0.511 138 M N 0.414 119.984 119.600 -0.051 0.000 2.117 138 M HA -0.171 4.310 4.480 0.001 0.000 0.262 138 M C 2.735 178.883 176.300 -0.254 0.000 1.065 138 M CA 2.068 57.266 55.300 -0.170 0.000 1.114 138 M CB -0.047 32.376 32.600 -0.295 0.000 1.361 138 M HN 0.388 nan 8.290 nan 0.000 0.408 139 K N 0.858 121.042 120.400 -0.361 0.000 2.097 139 K HA -0.073 4.248 4.320 0.001 0.000 0.205 139 K C 2.093 178.596 176.600 -0.163 0.000 1.050 139 K CA 2.045 58.139 56.287 -0.321 0.000 0.938 139 K CB -1.509 30.770 32.500 -0.367 0.000 0.718 139 K HN 0.525 nan 8.250 nan 0.000 0.442 140 K N 1.101 121.430 120.400 -0.118 0.000 2.103 140 K HA -0.095 4.226 4.320 0.001 0.000 0.204 140 K C 2.313 178.887 176.600 -0.043 0.000 1.052 140 K CA 1.518 57.766 56.287 -0.066 0.000 0.945 140 K CB -0.521 31.949 32.500 -0.050 0.000 0.722 140 K HN 0.753 nan 8.250 nan 0.000 0.443 141 Q N -1.065 118.715 119.800 -0.033 0.000 2.224 141 Q HA 0.061 4.402 4.340 0.001 0.000 0.203 141 Q C 1.044 177.035 176.000 -0.016 0.000 0.970 141 Q CA 1.331 57.126 55.803 -0.014 0.000 0.865 141 Q CB -0.093 28.652 28.738 0.011 0.000 0.922 141 Q HN 0.656 nan 8.270 nan 0.000 0.445 142 K N -0.164 120.207 120.400 -0.049 0.000 3.162 142 K HA -0.234 4.086 4.320 0.001 0.000 0.268 142 K C -0.931 175.671 176.600 0.003 0.000 1.062 142 K CA 1.537 57.791 56.287 -0.055 0.000 0.769 142 K CB -2.757 29.721 32.500 -0.036 0.000 1.274 142 K HN 0.530 nan 8.250 nan 0.000 0.478 143 Y N -1.708 118.487 120.300 -0.176 0.000 2.474 143 Y HA 0.524 5.075 4.550 0.002 0.000 0.326 143 Y C 0.197 175.976 175.900 -0.202 0.000 1.160 143 Y CA -0.009 57.976 58.100 -0.192 0.000 1.056 143 Y CB 1.819 40.187 38.460 -0.154 0.000 1.330 143 Y HN 0.903 nan 8.280 nan 0.000 0.447 144 G N 5.030 113.361 108.800 -0.781 0.000 2.733 144 G HA2 0.614 4.575 3.960 0.001 0.000 0.297 144 G HA3 0.614 4.575 3.960 0.001 0.000 0.297 144 G C -2.377 172.152 174.900 -0.619 0.000 1.452 144 G CA -1.127 43.664 45.100 -0.516 0.000 0.940 144 G HN 0.428 nan 8.290 nan 0.000 0.547 145 R N 0.921 121.221 120.500 -0.332 0.000 2.538 145 R HA 0.578 4.919 4.340 0.001 0.000 0.292 145 R C -1.031 175.236 176.300 -0.054 0.000 1.008 145 R CA -0.671 55.314 56.100 -0.192 0.000 0.896 145 R CB 1.955 32.176 30.300 -0.131 0.000 1.187 145 R HN 0.550 nan 8.270 nan 0.000 0.440 146 I N 3.598 124.170 120.570 0.003 0.000 2.545 146 I HA 0.486 4.657 4.170 0.001 0.000 0.292 146 I C -0.215 175.935 176.117 0.055 0.000 1.040 146 I CA -0.968 60.360 61.300 0.047 0.000 1.068 146 I CB 2.220 40.283 38.000 0.104 0.000 1.251 146 I HN 0.241 nan 8.210 nan 0.000 0.424 147 I N 5.778 126.380 120.570 0.053 0.000 2.465 147 I HA 0.441 4.612 4.170 0.001 0.000 0.291 147 I C -0.372 175.788 176.117 0.071 0.000 1.014 147 I CA -0.595 60.739 61.300 0.057 0.000 1.093 147 I CB 1.956 39.975 38.000 0.033 0.000 1.267 147 I HN 0.425 nan 8.210 nan 0.000 0.431 148 M N 4.649 124.293 119.600 0.073 0.000 2.423 148 M HA 0.364 4.844 4.480 0.001 0.000 0.335 148 M C -0.092 176.255 176.300 0.078 0.000 1.177 148 M CA -0.472 54.871 55.300 0.071 0.000 1.038 148 M CB 1.402 34.034 32.600 0.054 0.000 1.641 148 M HN 0.376 nan 8.290 nan 0.000 0.455 149 T N 1.281 115.886 114.554 0.086 0.000 2.947 149 T HA 0.323 4.674 4.350 0.001 0.000 0.337 149 T C 0.450 175.177 174.700 0.046 0.000 1.139 149 T CA -0.228 61.932 62.100 0.100 0.000 0.992 149 T CB 0.828 69.786 68.868 0.151 0.000 1.043 149 T HN 0.687 nan 8.240 nan 0.000 0.498 150 S N 2.586 118.294 115.700 0.013 0.000 2.495 150 S HA 0.821 5.291 4.470 0.001 0.000 0.273 150 S C 0.190 174.761 174.600 -0.048 0.000 1.156 150 S CA -0.435 57.729 58.200 -0.061 0.000 1.032 150 S CB 0.516 63.673 63.200 -0.071 0.000 1.160 150 S HN 0.848 nan 8.310 nan 0.000 0.489 151 S N -1.071 114.583 115.700 -0.076 0.000 2.588 151 S HA 0.694 5.164 4.470 0.001 0.000 0.269 151 S C 0.469 175.080 174.600 0.018 0.000 1.157 151 S CA -0.238 57.967 58.200 0.009 0.000 0.824 151 S CB 0.847 64.073 63.200 0.043 0.000 1.126 151 S HN 0.996 nan 8.310 nan 0.000 0.464 152 A N 1.753 124.643 122.820 0.116 0.000 1.978 152 A HA -0.035 4.286 4.320 0.001 0.000 0.220 152 A C 2.310 180.016 177.584 0.203 0.000 1.170 152 A CA 2.314 54.473 52.037 0.203 0.000 0.636 152 A CB -1.532 17.660 19.000 0.319 0.000 0.810 152 A HN 1.630 nan 8.150 nan 0.000 0.448 153 S N -0.481 115.328 115.700 0.182 0.000 2.402 153 S HA 0.020 4.491 4.470 0.001 0.000 0.229 153 S C 1.989 176.638 174.600 0.083 0.000 1.021 153 S CA 1.336 59.645 58.200 0.182 0.000 0.974 153 S CB -1.017 62.341 63.200 0.263 0.000 0.800 153 S HN 0.646 nan 8.310 nan 0.000 0.484 154 G N 1.880 110.666 108.800 -0.023 0.000 2.404 154 G HA2 -0.014 3.947 3.960 0.001 0.000 0.215 154 G HA3 -0.014 3.947 3.960 0.001 0.000 0.215 154 G C 1.412 176.248 174.900 -0.106 0.000 1.174 154 G CA 0.886 45.935 45.100 -0.086 0.000 0.780 154 G HN 0.570 nan 8.290 nan 0.000 0.537 155 I N -1.153 119.287 120.570 -0.217 0.000 2.315 155 I HA -0.093 4.078 4.170 0.001 0.000 0.248 155 I C 2.096 177.907 176.117 -0.510 0.000 1.117 155 I CA 1.090 62.108 61.300 -0.470 0.000 1.404 155 I CB -0.058 37.457 38.000 -0.808 0.000 1.071 155 I HN 0.217 nan 8.210 nan 0.000 0.419 156 Y N 0.017 120.330 120.300 0.023 0.000 2.483 156 Y HA 0.441 4.993 4.550 0.002 0.000 0.258 156 Y C 1.204 177.135 175.900 0.053 0.000 1.083 156 Y CA 0.130 58.251 58.100 0.035 0.000 1.283 156 Y CB 0.504 38.981 38.460 0.029 0.000 1.178 156 Y HN 0.117 nan 8.280 nan 0.000 0.515 157 G N 1.723 110.627 108.800 0.173 0.000 2.705 157 G HA2 -0.120 3.841 3.960 0.001 0.000 0.686 157 G HA3 -0.120 3.841 3.960 0.001 0.000 0.686 157 G C -1.397 173.606 174.900 0.172 0.000 1.285 157 G CA -0.551 44.635 45.100 0.144 0.000 0.800 157 G HN 0.303 nan 8.290 nan 0.000 0.611 158 N N -0.852 117.941 118.700 0.156 0.000 2.406 158 N HA 0.543 5.284 4.740 0.001 0.000 0.283 158 N C -0.574 175.051 175.510 0.192 0.000 1.074 158 N CA -0.692 52.467 53.050 0.181 0.000 0.916 158 N CB 1.252 39.849 38.487 0.184 0.000 1.639 158 N HN 0.753 nan 8.380 nan 0.000 0.485 159 F N 3.082 123.081 119.950 0.081 0.000 2.623 159 F HA 0.248 4.776 4.527 0.002 0.000 0.386 159 F C 1.708 177.562 175.800 0.090 0.000 1.068 159 F CA 2.126 60.174 58.000 0.080 0.000 1.265 159 F CB 0.344 39.381 39.000 0.062 0.000 1.026 159 F HN 0.785 nan 8.300 nan 0.000 0.568 160 G N 4.213 113.010 108.800 -0.006 0.000 2.148 160 G HA2 -0.313 3.647 3.960 0.001 0.000 0.254 160 G HA3 -0.313 3.647 3.960 0.001 0.000 0.254 160 G C 0.308 175.286 174.900 0.131 0.000 0.981 160 G CA 0.430 45.610 45.100 0.134 0.000 0.670 160 G HN 0.685 nan 8.290 nan 0.000 0.528 161 Q N -1.210 118.667 119.800 0.129 0.000 2.063 161 Q HA 0.568 4.909 4.340 0.001 0.000 0.245 161 Q C 2.003 178.124 176.000 0.201 0.000 0.828 161 Q CA 0.350 56.253 55.803 0.167 0.000 1.089 161 Q CB 0.807 29.655 28.738 0.184 0.000 1.232 161 Q HN 0.590 nan 8.270 nan 0.000 0.445 162 A N 1.864 124.809 122.820 0.208 0.000 1.908 162 A HA -0.274 4.047 4.320 0.001 0.000 0.218 162 A C 1.892 179.658 177.584 0.304 0.000 1.181 162 A CA 2.232 54.426 52.037 0.262 0.000 0.627 162 A CB -0.409 18.824 19.000 0.388 0.000 0.818 162 A HN 0.555 nan 8.150 nan 0.000 0.445 163 N N -1.078 117.805 118.700 0.306 0.000 2.084 163 N HA -0.228 4.513 4.740 0.001 0.000 0.190 163 N C 1.684 177.157 175.510 -0.061 0.000 1.030 163 N CA 2.020 55.131 53.050 0.102 0.000 0.849 163 N CB -1.043 37.539 38.487 0.159 0.000 1.012 163 N HN 0.545 nan 8.380 nan 0.000 0.423 164 Y N 1.979 122.205 120.300 -0.122 0.000 2.145 164 Y HA -0.181 4.370 4.550 0.002 0.000 0.286 164 Y C 2.762 178.530 175.900 -0.220 0.000 1.145 164 Y CA 2.388 60.349 58.100 -0.232 0.000 1.148 164 Y CB -0.612 37.773 38.460 -0.124 0.000 0.981 164 Y HN 0.286 nan 8.280 nan 0.000 0.507 165 S N 0.190 115.884 115.700 -0.011 0.000 2.402 165 S HA -0.167 4.304 4.470 0.001 0.000 0.229 165 S C 2.223 176.762 174.600 -0.101 0.000 1.021 165 S CA 0.871 59.026 58.200 -0.075 0.000 0.974 165 S CB -1.062 62.172 63.200 0.057 0.000 0.800 165 S HN 0.523 nan 8.310 nan 0.000 0.484 166 A N 2.481 125.278 122.820 -0.038 0.000 1.858 166 A HA 0.235 4.556 4.320 0.001 0.000 0.216 166 A C 2.621 180.139 177.584 -0.110 0.000 1.190 166 A CA 2.010 54.062 52.037 0.025 0.000 0.617 166 A CB -1.649 17.456 19.000 0.176 0.000 0.827 166 A HN 0.917 nan 8.150 nan 0.000 0.443 167 A N -0.567 121.987 122.820 -0.444 0.000 1.883 167 A HA -0.163 4.158 4.320 0.001 0.000 0.217 167 A C 2.081 179.408 177.584 -0.427 0.000 1.186 167 A CA 1.976 53.595 52.037 -0.696 0.000 0.624 167 A CB -0.386 17.964 19.000 -1.084 0.000 0.822 167 A HN 0.344 nan 8.150 nan 0.000 0.444 168 K N -0.773 119.330 120.400 -0.495 0.000 2.097 168 K HA -0.040 4.281 4.320 0.001 0.000 0.206 168 K C 1.773 178.246 176.600 -0.213 0.000 1.049 168 K CA 0.945 56.992 56.287 -0.400 0.000 0.933 168 K CB -0.747 31.419 32.500 -0.557 0.000 0.717 168 K HN 0.417 nan 8.250 nan 0.000 0.442 169 L N 0.472 121.599 121.223 -0.161 0.000 2.240 169 L HA 0.041 4.382 4.340 0.001 0.000 0.211 169 L C 2.081 178.927 176.870 -0.040 0.000 1.106 169 L CA 1.430 56.224 54.840 -0.078 0.000 0.793 169 L CB -0.863 41.175 42.059 -0.034 0.000 0.927 169 L HN 0.226 nan 8.230 nan 0.000 0.446 170 G N -0.630 108.142 108.800 -0.047 0.000 2.442 170 G HA2 -0.253 3.708 3.960 0.001 0.000 0.219 170 G HA3 -0.253 3.708 3.960 0.001 0.000 0.219 170 G C 1.620 176.505 174.900 -0.024 0.000 1.141 170 G CA 1.010 46.100 45.100 -0.016 0.000 0.763 170 G HN 0.388 nan 8.290 nan 0.000 0.554 171 L N -0.419 120.774 121.223 -0.050 0.000 2.046 171 L HA -0.044 4.296 4.340 0.001 0.000 0.208 171 L C 2.676 179.540 176.870 -0.010 0.000 1.077 171 L CA 0.554 55.380 54.840 -0.024 0.000 0.747 171 L CB -0.388 41.651 42.059 -0.033 0.000 0.896 171 L HN 0.246 nan 8.230 nan 0.000 0.432 172 L N 0.218 121.428 121.223 -0.022 0.000 2.046 172 L HA -0.092 4.249 4.340 0.001 0.000 0.208 172 L C 2.334 179.211 176.870 0.013 0.000 1.077 172 L CA 2.160 56.993 54.840 -0.011 0.000 0.747 172 L CB -1.182 40.859 42.059 -0.031 0.000 0.896 172 L HN 0.142 nan 8.230 nan 0.000 0.432 173 G N -0.426 108.384 108.800 0.018 0.000 2.418 173 G HA2 -0.289 3.672 3.960 0.001 0.000 0.217 173 G HA3 -0.289 3.672 3.960 0.001 0.000 0.217 173 G C 1.571 176.476 174.900 0.008 0.000 1.158 173 G CA 0.970 46.085 45.100 0.025 0.000 0.771 173 G HN 0.434 nan 8.290 nan 0.000 0.545 174 L N 1.412 122.636 121.223 0.000 0.000 2.017 174 L HA 0.180 4.521 4.340 0.001 0.000 0.208 174 L C 3.017 179.888 176.870 0.002 0.000 1.073 174 L CA 2.212 57.048 54.840 -0.006 0.000 0.745 174 L CB -0.851 41.214 42.059 0.010 0.000 0.894 174 L HN 0.221 nan 8.230 nan 0.000 0.432 175 A N -0.343 122.487 122.820 0.017 0.000 1.933 175 A HA -0.222 4.099 4.320 0.001 0.000 0.218 175 A C 2.068 179.671 177.584 0.031 0.000 1.175 175 A CA 1.791 53.846 52.037 0.030 0.000 0.628 175 A CB -0.841 18.179 19.000 0.032 0.000 0.814 175 A HN 0.620 nan 8.150 nan 0.000 0.444 176 N N 0.362 119.078 118.700 0.026 0.000 2.149 176 N HA -0.104 4.637 4.740 0.001 0.000 0.188 176 N C 1.891 177.418 175.510 0.029 0.000 1.019 176 N CA 1.728 54.799 53.050 0.033 0.000 0.857 176 N CB -0.422 38.093 38.487 0.047 0.000 0.997 176 N HN 0.458 nan 8.380 nan 0.000 0.426 177 S N 0.665 116.372 115.700 0.012 0.000 2.406 177 S HA 0.164 4.635 4.470 0.001 0.000 0.224 177 S C 2.107 176.706 174.600 -0.002 0.000 1.030 177 S CA 0.182 58.381 58.200 -0.002 0.000 0.958 177 S CB 0.021 63.203 63.200 -0.029 0.000 0.811 177 S HN 0.214 nan 8.310 nan 0.000 0.489 178 L N 1.486 122.700 121.223 -0.016 0.000 2.046 178 L HA -0.148 4.193 4.340 0.001 0.000 0.208 178 L C 2.842 179.818 176.870 0.177 0.000 1.077 178 L CA 1.193 56.038 54.840 0.008 0.000 0.747 178 L CB -0.857 41.203 42.059 0.003 0.000 0.896 178 L HN 0.312 nan 8.230 nan 0.000 0.432 179 A N 0.695 123.590 122.820 0.126 0.000 1.903 179 A HA -0.244 4.077 4.320 0.001 0.000 0.219 179 A C 2.200 179.857 177.584 0.123 0.000 1.191 179 A CA 2.050 54.160 52.037 0.122 0.000 0.638 179 A CB -0.762 18.279 19.000 0.068 0.000 0.823 179 A HN 0.396 nan 8.150 nan 0.000 0.451 180 I N -0.954 119.674 120.570 0.098 0.000 2.202 180 I HA -0.218 3.952 4.170 0.001 0.000 0.242 180 I C 2.480 178.674 176.117 0.129 0.000 1.091 180 I CA 1.596 62.949 61.300 0.089 0.000 1.368 180 I CB -0.473 37.562 38.000 0.059 0.000 1.058 180 I HN 0.387 nan 8.210 nan 0.000 0.410 181 E N 0.689 120.991 120.200 0.169 0.000 2.208 181 E HA -0.113 4.238 4.350 0.001 0.000 0.193 181 E C 2.239 179.081 176.600 0.402 0.000 0.988 181 E CA 0.975 57.531 56.400 0.259 0.000 0.828 181 E CB -0.143 29.690 29.700 0.221 0.000 0.763 181 E HN 0.587 nan 8.360 nan 0.000 0.478 182 G N 0.612 109.674 108.800 0.437 0.000 2.494 182 G HA2 -0.209 3.752 3.960 0.001 0.000 0.216 182 G HA3 -0.209 3.752 3.960 0.001 0.000 0.216 182 G C 1.780 176.734 174.900 0.090 0.000 1.140 182 G CA 0.601 45.847 45.100 0.244 0.000 0.801 182 G HN 0.253 nan 8.290 nan 0.000 0.536 183 R N 1.448 122.027 120.500 0.133 0.000 2.094 183 R HA -0.072 4.269 4.340 0.001 0.000 0.239 183 R C 2.298 178.641 176.300 0.070 0.000 1.137 183 R CA 2.079 58.250 56.100 0.118 0.000 0.943 183 R CB -1.225 29.129 30.300 0.091 0.000 0.850 183 R HN 0.440 nan 8.270 nan 0.000 0.433 184 K N 0.659 121.089 120.400 0.050 0.000 2.360 184 K HA -0.007 4.314 4.320 0.001 0.000 0.201 184 K C 1.348 177.944 176.600 -0.006 0.000 1.046 184 K CA 1.411 57.715 56.287 0.027 0.000 0.945 184 K CB 0.174 32.691 32.500 0.029 0.000 0.750 184 K HN 0.397 nan 8.250 nan 0.000 0.464 185 S N 1.133 116.809 115.700 -0.040 0.000 2.582 185 S HA 0.021 4.492 4.470 0.001 0.000 0.234 185 S C 0.076 174.589 174.600 -0.145 0.000 0.961 185 S CA -0.320 57.821 58.200 -0.099 0.000 0.953 185 S CB -0.044 63.056 63.200 -0.166 0.000 0.800 185 S HN 0.353 nan 8.310 nan 0.000 0.471 186 N N 1.589 120.217 118.700 -0.121 0.000 2.735 186 N HA -0.187 4.554 4.740 0.001 0.000 0.248 186 N C -0.895 174.317 175.510 -0.497 0.000 1.083 186 N CA 0.491 53.394 53.050 -0.245 0.000 0.703 186 N CB -1.792 36.597 38.487 -0.163 0.000 1.005 186 N HN 0.541 nan 8.380 nan 0.000 0.550 187 I N 1.051 121.404 120.570 -0.361 0.000 2.362 187 I HA 0.257 4.428 4.170 0.001 0.000 0.289 187 I C 0.263 176.307 176.117 -0.123 0.000 0.994 187 I CA -0.666 60.402 61.300 -0.387 0.000 1.158 187 I CB 1.098 38.839 38.000 -0.432 0.000 1.315 187 I HN 0.141 nan 8.210 nan 0.000 0.451 188 H N 4.353 123.328 119.070 -0.159 0.000 2.492 188 H HA 0.496 5.052 4.556 0.001 0.000 0.345 188 H C -1.022 174.295 175.328 -0.017 0.000 1.136 188 H CA -0.813 55.188 56.048 -0.077 0.000 1.202 188 H CB 2.500 32.192 29.762 -0.117 0.000 1.524 188 H HN 0.537 nan 8.280 nan 0.000 0.506 189 C N 3.983 123.382 119.300 0.165 0.000 2.441 189 C HA 0.464 4.925 4.460 0.001 0.000 0.318 189 C C -1.003 174.045 174.990 0.096 0.000 1.222 189 C CA -0.465 58.628 59.018 0.125 0.000 1.474 189 C CB -0.140 27.687 27.740 0.145 0.000 2.125 189 C HN 0.840 nan 8.230 nan 0.000 0.479 190 N N 2.485 121.240 118.700 0.092 0.000 2.405 190 N HA 0.599 5.340 4.740 0.001 0.000 0.285 190 N C -1.303 174.273 175.510 0.110 0.000 1.262 190 N CA -0.329 52.791 53.050 0.117 0.000 0.773 190 N CB 2.519 41.109 38.487 0.172 0.000 1.490 190 N HN 0.642 nan 8.380 nan 0.000 0.486 191 T N 0.923 115.550 114.554 0.122 0.000 2.861 191 T HA 0.642 4.993 4.350 0.001 0.000 0.287 191 T C 0.023 174.808 174.700 0.142 0.000 1.003 191 T CA -0.572 61.580 62.100 0.087 0.000 0.977 191 T CB 1.139 70.017 68.868 0.016 0.000 0.996 191 T HN 0.467 nan 8.240 nan 0.000 0.448 192 I N -0.618 120.027 120.570 0.126 0.000 2.740 192 I HA 0.971 5.142 4.170 0.001 0.000 0.303 192 I C -0.620 175.565 176.117 0.113 0.000 1.044 192 I CA -1.505 59.888 61.300 0.155 0.000 1.064 192 I CB 2.019 40.109 38.000 0.149 0.000 1.249 192 I HN 0.652 nan 8.210 nan 0.000 0.433 193 A N 5.284 128.181 122.820 0.128 0.000 2.483 193 A HA 0.783 5.104 4.320 0.001 0.000 0.308 193 A C -2.786 174.898 177.584 0.167 0.000 1.291 193 A CA -1.425 50.683 52.037 0.119 0.000 0.774 193 A CB 0.162 19.211 19.000 0.082 0.000 1.134 193 A HN 0.598 nan 8.150 nan 0.000 0.471 194 P HA 0.421 nan 4.420 nan 0.000 0.280 194 P C -1.094 176.310 177.300 0.173 0.000 1.272 194 P CA -0.693 62.520 63.100 0.188 0.000 0.819 194 P CB 1.180 33.000 31.700 0.201 0.000 1.122 195 N N -0.362 118.440 118.700 0.170 0.000 2.533 195 N HA 0.558 5.299 4.740 0.001 0.000 0.289 195 N C -1.420 174.162 175.510 0.119 0.000 1.103 195 N CA -0.291 52.842 53.050 0.138 0.000 0.877 195 N CB 2.277 40.847 38.487 0.140 0.000 1.419 195 N HN 0.507 nan 8.380 nan 0.000 0.517 196 A N 0.733 123.600 122.820 0.078 0.000 2.547 196 A HA 0.734 5.055 4.320 0.001 0.000 0.297 196 A C -0.008 177.578 177.584 0.003 0.000 1.056 196 A CA -0.749 51.311 52.037 0.038 0.000 0.688 196 A CB 1.248 20.263 19.000 0.025 0.000 1.282 196 A HN 0.480 nan 8.150 nan 0.000 0.400 197 G N 1.149 109.937 108.800 -0.019 0.000 2.343 197 G HA2 0.540 4.501 3.960 0.001 0.000 0.254 197 G HA3 0.540 4.501 3.960 0.001 0.000 0.254 197 G C 0.288 175.154 174.900 -0.057 0.000 1.277 197 G CA 0.868 45.945 45.100 -0.039 0.000 0.909 197 G HN 1.977 nan 8.290 nan 0.000 0.502 198 S N 1.042 116.699 115.700 -0.072 0.000 2.703 198 S HA 0.382 4.853 4.470 0.001 0.000 0.273 198 S C 1.217 175.739 174.600 -0.130 0.000 1.178 198 S CA -0.369 57.780 58.200 -0.086 0.000 0.838 198 S CB 1.043 64.198 63.200 -0.075 0.000 1.178 198 S HN 0.846 nan 8.310 nan 0.000 0.494 199 R N 0.052 120.466 120.500 -0.143 0.000 2.152 199 R HA 0.067 4.408 4.340 0.001 0.000 0.232 199 R C 1.876 177.875 176.300 -0.502 0.000 1.117 199 R CA 1.493 57.452 56.100 -0.234 0.000 0.981 199 R CB -0.637 29.585 30.300 -0.130 0.000 0.870 199 R HN 0.641 nan 8.270 nan 0.000 0.451 200 M N 1.477 120.844 119.600 -0.388 0.000 2.175 200 M HA -0.082 4.399 4.480 0.001 0.000 0.264 200 M C 1.666 177.753 176.300 -0.354 0.000 1.063 200 M CA 2.300 57.328 55.300 -0.453 0.000 1.119 200 M CB 0.030 32.541 32.600 -0.149 0.000 1.377 200 M HN 0.441 nan 8.290 nan 0.000 0.415 201 T N -3.508 110.916 114.554 -0.216 0.000 3.060 201 T HA 0.071 4.422 4.350 0.001 0.000 0.249 201 T C 1.404 176.026 174.700 -0.130 0.000 1.079 201 T CA 0.006 62.025 62.100 -0.135 0.000 1.013 201 T CB -0.049 68.780 68.868 -0.066 0.000 0.975 201 T HN 0.352 nan 8.240 nan 0.000 0.518 202 Q N 1.557 121.254 119.800 -0.170 0.000 2.181 202 Q HA -0.128 4.213 4.340 0.001 0.000 0.205 202 Q C 2.466 178.406 176.000 -0.099 0.000 0.980 202 Q CA 2.043 57.771 55.803 -0.125 0.000 0.862 202 Q CB -0.477 28.181 28.738 -0.135 0.000 0.905 202 Q HN 0.849 nan 8.270 nan 0.000 0.429 203 T N -1.906 112.573 114.554 -0.125 0.000 2.867 203 T HA -0.095 4.256 4.350 0.001 0.000 0.268 203 T C 1.808 176.487 174.700 -0.036 0.000 1.057 203 T CA 1.330 63.392 62.100 -0.064 0.000 1.136 203 T CB -0.312 68.527 68.868 -0.048 0.000 0.874 203 T HN 0.277 nan 8.240 nan 0.000 0.466 204 V N -3.017 116.870 119.914 -0.044 0.000 3.661 204 V HA 0.492 4.613 4.120 0.001 0.000 0.271 204 V C 0.663 176.744 176.094 -0.021 0.000 1.315 204 V CA -0.400 61.886 62.300 -0.023 0.000 1.072 204 V CB -0.529 31.285 31.823 -0.015 0.000 0.830 204 V HN 0.341 nan 8.190 nan 0.000 0.443 205 M N 1.784 121.366 119.600 -0.029 0.000 2.364 205 M HA 0.581 5.061 4.480 0.001 0.000 0.334 205 M C -2.717 173.569 176.300 -0.022 0.000 1.107 205 M CA -1.629 53.657 55.300 -0.022 0.000 0.988 205 M CB 2.196 34.782 32.600 -0.023 0.000 1.673 205 M HN -0.023 nan 8.290 nan 0.000 0.441 206 P HA 0.183 nan 4.420 nan 0.000 0.269 206 P C 0.638 177.930 177.300 -0.014 0.000 1.215 206 P CA 0.130 63.222 63.100 -0.014 0.000 0.780 206 P CB 0.349 32.043 31.700 -0.010 0.000 0.898 207 E N 2.411 122.602 120.200 -0.014 0.000 2.114 207 E HA -0.292 4.059 4.350 0.001 0.000 0.199 207 E C 1.348 177.941 176.600 -0.011 0.000 1.008 207 E CA 2.143 58.534 56.400 -0.015 0.000 0.810 207 E CB -1.539 28.153 29.700 -0.012 0.000 0.739 207 E HN 0.758 nan 8.360 nan 0.000 0.456 208 D N 0.099 120.495 120.400 -0.006 0.000 2.178 208 D HA -0.091 4.550 4.640 0.001 0.000 0.202 208 D C 2.013 178.315 176.300 0.003 0.000 0.974 208 D CA 1.321 55.320 54.000 -0.001 0.000 0.841 208 D CB -0.534 40.267 40.800 0.001 0.000 0.953 208 D HN 0.421 nan 8.370 nan 0.000 0.478 209 L N 0.806 122.029 121.223 0.001 0.000 2.044 209 L HA -0.088 4.253 4.340 0.001 0.000 0.205 209 L C 2.501 179.373 176.870 0.003 0.000 1.075 209 L CA 1.069 55.913 54.840 0.007 0.000 0.747 209 L CB -0.499 41.562 42.059 0.003 0.000 0.903 209 L HN -0.109 nan 8.230 nan 0.000 0.435 210 V N 0.001 119.909 119.914 -0.011 0.000 2.250 210 V HA -0.410 3.711 4.120 0.001 0.000 0.253 210 V C 2.549 178.627 176.094 -0.026 0.000 1.065 210 V CA 2.388 64.674 62.300 -0.023 0.000 1.039 210 V CB -0.747 31.056 31.823 -0.034 0.000 0.647 210 V HN 0.530 nan 8.190 nan 0.000 0.446 211 E N -0.288 119.900 120.200 -0.019 0.000 2.077 211 E HA -0.175 4.176 4.350 0.001 0.000 0.193 211 E C 2.275 178.866 176.600 -0.014 0.000 0.989 211 E CA 1.341 57.729 56.400 -0.021 0.000 0.800 211 E CB -0.339 29.355 29.700 -0.010 0.000 0.746 211 E HN 0.629 nan 8.360 nan 0.000 0.452 212 A N 0.782 123.611 122.820 0.015 0.000 1.930 212 A HA -0.016 4.305 4.320 0.001 0.000 0.215 212 A C 1.465 179.107 177.584 0.097 0.000 1.176 212 A CA 0.419 52.493 52.037 0.062 0.000 0.632 212 A CB -0.144 18.899 19.000 0.072 0.000 0.819 212 A HN 0.135 nan 8.150 nan 0.000 0.445 213 L N 1.911 123.167 121.223 0.056 0.000 2.391 213 L HA 0.074 4.415 4.340 0.001 0.000 0.249 213 L C -0.368 176.468 176.870 -0.056 0.000 1.308 213 L CA -0.231 54.655 54.840 0.077 0.000 1.209 213 L CB -0.165 41.935 42.059 0.069 0.000 1.401 213 L HN 0.297 nan 8.230 nan 0.000 0.416 214 K N 2.969 123.185 120.400 -0.307 0.000 2.350 214 K HA 0.134 4.455 4.320 0.001 0.000 0.279 214 K C -1.359 175.030 176.600 -0.352 0.000 1.027 214 K CA -1.556 54.438 56.287 -0.488 0.000 0.969 214 K CB 0.712 32.684 32.500 -0.880 0.000 0.954 214 K HN 0.123 nan 8.250 nan 0.000 0.474 215 P HA -0.170 nan 4.420 nan 0.000 0.219 215 P C 0.266 177.538 177.300 -0.046 0.000 1.146 215 P CA 1.324 64.374 63.100 -0.083 0.000 0.808 215 P CB 0.303 31.939 31.700 -0.108 0.000 0.779 216 E N -1.260 118.849 120.200 -0.152 0.000 2.409 216 E HA -0.146 4.205 4.350 0.001 0.000 0.198 216 E C 1.268 177.920 176.600 0.087 0.000 1.024 216 E CA 0.832 57.194 56.400 -0.063 0.000 0.861 216 E CB -0.852 28.777 29.700 -0.118 0.000 0.788 216 E HN 0.408 nan 8.360 nan 0.000 0.521 217 Y N -1.252 119.084 120.300 0.060 0.000 2.546 217 Y HA 0.070 4.621 4.550 0.001 0.000 0.287 217 Y C 1.692 177.638 175.900 0.077 0.000 1.158 217 Y CA -0.217 57.920 58.100 0.062 0.000 1.307 217 Y CB -0.078 38.422 38.460 0.067 0.000 1.036 217 Y HN -0.060 nan 8.280 nan 0.000 0.532 218 V N -1.407 118.645 119.914 0.230 0.000 3.048 218 V HA 0.076 4.197 4.120 0.001 0.000 0.241 218 V C 2.383 178.573 176.094 0.160 0.000 1.129 218 V CA 0.928 63.354 62.300 0.210 0.000 1.128 218 V CB -0.689 31.292 31.823 0.263 0.000 0.849 218 V HN 0.250 nan 8.190 nan 0.000 0.475 219 A N 1.363 124.306 122.820 0.206 0.000 1.927 219 A HA -0.168 4.153 4.320 0.001 0.000 0.220 219 A C 0.407 177.957 177.584 -0.057 0.000 1.185 219 A CA 2.427 54.525 52.037 0.102 0.000 0.639 219 A CB -1.943 17.152 19.000 0.159 0.000 0.820 219 A HN 0.535 nan 8.150 nan 0.000 0.451 220 P HA -0.150 nan 4.420 nan 0.000 0.216 220 P C 1.619 178.920 177.300 0.003 0.000 1.150 220 P CA 0.985 64.079 63.100 -0.009 0.000 0.837 220 P CB -0.115 31.590 31.700 0.010 0.000 0.786 221 L N -0.442 120.773 121.223 -0.013 0.000 2.017 221 L HA -0.121 4.220 4.340 0.001 0.000 0.208 221 L C 2.204 179.044 176.870 -0.051 0.000 1.073 221 L CA 1.840 56.666 54.840 -0.023 0.000 0.745 221 L CB -1.258 40.759 42.059 -0.069 0.000 0.894 221 L HN -0.207 nan 8.230 nan 0.000 0.432 222 V N -0.402 119.419 119.914 -0.155 0.000 2.332 222 V HA -0.309 3.812 4.120 0.001 0.000 0.248 222 V C 2.591 178.610 176.094 -0.126 0.000 1.055 222 V CA 1.901 64.057 62.300 -0.239 0.000 1.038 222 V CB -0.669 30.777 31.823 -0.628 0.000 0.651 222 V HN 0.391 nan 8.190 nan 0.000 0.450 223 L N -0.854 120.254 121.223 -0.192 0.000 2.056 223 L HA -0.167 4.174 4.340 0.001 0.000 0.207 223 L C 2.205 179.284 176.870 0.347 0.000 1.078 223 L CA 2.060 56.871 54.840 -0.048 0.000 0.749 223 L CB -0.861 41.094 42.059 -0.174 0.000 0.901 223 L HN 0.564 nan 8.230 nan 0.000 0.433 224 W N 0.165 121.487 121.300 0.037 0.000 2.333 224 W HA -0.255 4.406 4.660 0.002 0.000 0.316 224 W C 2.006 178.567 176.519 0.069 0.000 1.215 224 W CA 1.307 58.664 57.345 0.020 0.000 1.278 224 W CB -0.221 29.184 29.460 -0.092 0.000 1.154 224 W HN 0.097 nan 8.180 nan 0.000 0.486 225 L N 0.654 121.694 121.223 -0.305 0.000 2.265 225 L HA -0.238 4.103 4.340 0.001 0.000 0.215 225 L C 2.067 178.832 176.870 -0.176 0.000 1.117 225 L CA 0.956 55.557 54.840 -0.397 0.000 0.782 225 L CB -0.614 41.316 42.059 -0.216 0.000 0.914 225 L HN 0.062 nan 8.230 nan 0.000 0.441 226 C N -2.085 117.245 119.300 0.049 0.000 2.855 226 C HA 0.134 4.595 4.460 0.001 0.000 0.279 226 C C 1.149 176.358 174.990 0.365 0.000 1.270 226 C CA -0.678 58.474 59.018 0.224 0.000 1.702 226 C CB -1.285 26.696 27.740 0.402 0.000 1.949 226 C HN 0.313 nan 8.230 nan 0.000 0.618 227 H N 1.771 120.898 119.070 0.095 0.000 2.562 227 H HA 0.074 4.631 4.556 0.002 0.000 0.352 227 H C 1.196 176.504 175.328 -0.034 0.000 1.125 227 H CA 0.635 56.663 56.048 -0.034 0.000 1.379 227 H CB 0.971 30.683 29.762 -0.083 0.000 1.464 227 H HN 0.533 nan 8.280 nan 0.000 0.563 228 E N 1.279 121.218 120.200 -0.435 0.000 2.160 228 E HA -0.203 4.148 4.350 0.001 0.000 0.195 228 E C 1.504 178.125 176.600 0.037 0.000 0.991 228 E CA 1.688 58.041 56.400 -0.078 0.000 0.810 228 E CB -0.026 29.529 29.700 -0.242 0.000 0.742 228 E HN 0.500 nan 8.360 nan 0.000 0.466 229 S N 0.004 115.828 115.700 0.206 0.000 2.527 229 S HA 0.003 4.474 4.470 0.001 0.000 0.222 229 S C 1.032 175.718 174.600 0.144 0.000 0.985 229 S CA -0.022 58.336 58.200 0.263 0.000 0.921 229 S CB -0.398 63.051 63.200 0.415 0.000 0.772 229 S HN 0.446 nan 8.310 nan 0.000 0.529 230 C N 2.509 121.714 119.300 -0.159 0.000 2.632 230 C HA 0.353 4.814 4.460 0.001 0.000 0.415 230 C C 1.341 176.255 174.990 -0.127 0.000 1.332 230 C CA -0.252 58.426 59.018 -0.567 0.000 1.874 230 C CB -0.187 26.874 27.740 -1.131 0.000 2.596 230 C HN 0.644 nan 8.230 nan 0.000 0.590 231 E N 1.351 121.501 120.200 -0.084 0.000 2.489 231 E HA 0.038 4.389 4.350 0.001 0.000 0.204 231 E C 0.075 176.514 176.600 -0.268 0.000 1.006 231 E CA -0.075 56.274 56.400 -0.084 0.000 0.936 231 E CB 0.310 30.014 29.700 0.006 0.000 1.002 231 E HN 0.729 nan 8.360 nan 0.000 0.488 232 E N 2.114 122.198 120.200 -0.194 0.000 2.415 232 E HA 0.030 4.381 4.350 0.001 0.000 0.263 232 E C -0.662 175.795 176.600 -0.238 0.000 0.995 232 E CA 0.261 56.582 56.400 -0.132 0.000 0.915 232 E CB 0.315 30.014 29.700 -0.001 0.000 0.951 232 E HN -0.063 nan 8.360 nan 0.000 0.449 233 N N 2.428 121.021 118.700 -0.178 0.000 2.425 233 N HA 0.392 5.133 4.740 0.001 0.000 0.289 233 N C -0.493 174.992 175.510 -0.041 0.000 1.074 233 N CA 0.324 53.276 53.050 -0.163 0.000 0.905 233 N CB 1.676 39.971 38.487 -0.320 0.000 1.586 233 N HN 0.578 nan 8.380 nan 0.000 0.490 234 G N 1.174 109.980 108.800 0.009 0.000 2.147 234 G HA2 -0.139 3.822 3.960 0.001 0.000 0.244 234 G HA3 -0.139 3.822 3.960 0.001 0.000 0.244 234 G C 0.428 175.309 174.900 -0.031 0.000 1.005 234 G CA 0.209 45.313 45.100 0.007 0.000 0.713 234 G HN 0.877 nan 8.290 nan 0.000 0.515 235 G N -1.083 107.708 108.800 -0.014 0.000 2.477 235 G HA2 0.733 4.694 3.960 0.001 0.000 0.304 235 G HA3 0.733 4.694 3.960 0.001 0.000 0.304 235 G C -0.605 174.088 174.900 -0.344 0.000 1.175 235 G CA -0.354 44.624 45.100 -0.204 0.000 0.907 235 G HN 1.168 nan 8.290 nan 0.000 0.509 236 L N 0.325 121.120 121.223 -0.713 0.000 2.376 236 L HA 0.768 5.109 4.340 0.001 0.000 0.275 236 L C -1.673 174.713 176.870 -0.806 0.000 0.987 236 L CA -0.956 53.570 54.840 -0.523 0.000 0.828 236 L CB 1.175 43.025 42.059 -0.349 0.000 1.249 236 L HN 0.362 nan 8.230 nan 0.000 0.409 237 F N 2.631 122.557 119.950 -0.041 0.000 2.520 237 F HA 0.549 5.077 4.527 0.001 0.000 0.322 237 F C 0.255 176.061 175.800 0.010 0.000 1.103 237 F CA -0.571 57.407 58.000 -0.036 0.000 0.926 237 F CB 1.944 40.919 39.000 -0.042 0.000 1.154 237 F HN 0.413 nan 8.300 nan 0.000 0.453 238 E N 1.791 122.113 120.200 0.204 0.000 2.231 238 E HA 0.620 4.971 4.350 0.001 0.000 0.277 238 E C -1.314 175.463 176.600 0.296 0.000 0.999 238 E CA -0.849 55.722 56.400 0.285 0.000 0.827 238 E CB 2.781 32.727 29.700 0.411 0.000 1.101 238 E HN 0.397 nan 8.360 nan 0.000 0.393 239 V N 1.418 121.528 119.914 0.327 0.000 2.789 239 V HA 0.776 4.897 4.120 0.001 0.000 0.300 239 V C -1.134 175.143 176.094 0.305 0.000 1.184 239 V CA 0.027 62.491 62.300 0.273 0.000 0.930 239 V CB 1.658 33.575 31.823 0.158 0.000 1.041 239 V HN 0.790 nan 8.190 nan 0.000 0.430 240 G N 3.843 112.850 108.800 0.345 0.000 2.442 240 G HA2 0.672 4.633 3.960 0.001 0.000 0.296 240 G HA3 0.672 4.633 3.960 0.001 0.000 0.296 240 G C 0.222 175.297 174.900 0.291 0.000 1.564 240 G CA 0.370 45.647 45.100 0.294 0.000 0.828 240 G HN 2.191 nan 8.290 nan 0.000 0.571 241 A N -0.947 122.057 122.820 0.307 0.000 3.396 241 A HA 0.317 4.638 4.320 0.001 0.000 0.267 241 A C 2.471 179.996 177.584 -0.098 0.000 1.139 241 A CA 2.593 54.752 52.037 0.202 0.000 1.115 241 A CB -1.439 17.634 19.000 0.121 0.000 1.133 241 A HN 3.119 nan 8.150 nan 0.000 0.920 242 G N -3.965 104.820 108.800 -0.025 0.000 2.192 242 G HA2 -0.123 3.838 3.960 0.001 0.000 0.193 242 G HA3 -0.123 3.838 3.960 0.001 0.000 0.193 242 G C -0.095 174.845 174.900 0.066 0.000 0.999 242 G CA 0.503 45.531 45.100 -0.119 0.000 0.659 242 G HN 2.061 nan 8.290 nan 0.000 0.503 243 W N 0.976 122.254 121.300 -0.036 0.000 2.570 243 W HA 0.779 5.440 4.660 0.001 0.000 0.337 243 W C -0.476 176.060 176.519 0.028 0.000 1.067 243 W CA -1.075 56.265 57.345 -0.008 0.000 1.229 243 W CB 0.828 30.289 29.460 0.001 0.000 1.355 243 W HN 0.107 nan 8.180 nan 0.000 0.555 244 I N 5.063 125.119 120.570 -0.856 0.000 2.619 244 I HA 0.686 4.857 4.170 0.001 0.000 0.292 244 I C 0.319 175.477 176.117 -1.597 0.000 1.100 244 I CA -0.864 59.883 61.300 -0.922 0.000 1.043 244 I CB 1.969 39.720 38.000 -0.416 0.000 1.239 244 I HN 0.596 nan 8.210 nan 0.000 0.420 245 G N 3.535 111.508 108.800 -1.378 0.000 2.605 245 G HA2 0.660 4.621 3.960 0.001 0.000 0.296 245 G HA3 0.660 4.621 3.960 0.001 0.000 0.296 245 G C -1.802 173.056 174.900 -0.070 0.000 1.304 245 G CA -0.645 44.064 45.100 -0.653 0.000 0.941 245 G HN 0.516 nan 8.290 nan 0.000 0.475 246 K N -0.067 120.325 120.400 -0.012 0.000 2.259 246 K HA 0.700 5.021 4.320 0.001 0.000 0.249 246 K C -1.292 175.217 176.600 -0.153 0.000 0.942 246 K CA -0.695 55.507 56.287 -0.143 0.000 0.816 246 K CB 1.533 33.969 32.500 -0.106 0.000 1.155 246 K HN 0.214 nan 8.250 nan 0.000 0.428 247 L N 3.856 124.912 121.223 -0.278 0.000 2.346 247 L HA 0.599 4.940 4.340 0.001 0.000 0.274 247 L C -0.440 176.249 176.870 -0.302 0.000 1.007 247 L CA -0.341 54.350 54.840 -0.249 0.000 0.818 247 L CB 1.737 43.625 42.059 -0.286 0.000 1.284 247 L HN 0.719 nan 8.230 nan 0.000 0.424 248 R N 0.825 121.172 120.500 -0.255 0.000 2.774 248 R HA 0.525 4.866 4.340 0.001 0.000 0.272 248 R C -1.794 174.389 176.300 -0.195 0.000 1.000 248 R CA -0.939 55.025 56.100 -0.228 0.000 0.906 248 R CB 0.911 31.157 30.300 -0.091 0.000 1.227 248 R HN 0.409 nan 8.270 nan 0.000 0.468 249 W N 1.208 122.488 121.300 -0.033 0.000 2.238 249 W HA 0.264 4.925 4.660 0.002 0.000 0.321 249 W C 0.387 176.914 176.519 0.013 0.000 1.293 249 W CA -0.088 57.251 57.345 -0.010 0.000 1.204 249 W CB 1.014 30.472 29.460 -0.002 0.000 1.167 249 W HN 0.435 nan 8.180 nan 0.000 0.553 250 E N 2.636 123.037 120.200 0.335 0.000 2.207 250 E HA 0.464 4.815 4.350 0.001 0.000 0.270 250 E C -0.901 175.919 176.600 0.368 0.000 0.927 250 E CA -1.106 55.452 56.400 0.263 0.000 0.799 250 E CB 1.601 31.398 29.700 0.162 0.000 1.172 250 E HN 0.378 nan 8.360 nan 0.000 0.404 251 R N 1.654 122.325 120.500 0.284 0.000 2.574 251 R HA 0.231 4.572 4.340 0.001 0.000 0.288 251 R C -0.745 175.581 176.300 0.044 0.000 1.004 251 R CA -0.457 55.747 56.100 0.173 0.000 0.895 251 R CB 1.468 31.802 30.300 0.056 0.000 1.191 251 R HN 0.683 nan 8.270 nan 0.000 0.444 252 T N 1.229 115.661 114.554 -0.204 0.000 2.926 252 T HA 0.106 4.457 4.350 0.001 0.000 0.307 252 T C 1.788 176.376 174.700 -0.187 0.000 1.059 252 T CA -0.544 61.341 62.100 -0.358 0.000 1.122 252 T CB 0.637 69.100 68.868 -0.675 0.000 0.972 252 T HN 0.587 nan 8.240 nan 0.000 0.545 253 L N 2.303 123.440 121.223 -0.142 0.000 2.129 253 L HA 0.100 4.441 4.340 0.001 0.000 0.212 253 L C 1.981 178.782 176.870 -0.116 0.000 1.087 253 L CA 1.392 56.173 54.840 -0.097 0.000 0.757 253 L CB -1.598 40.417 42.059 -0.072 0.000 0.896 253 L HN 1.272 nan 8.230 nan 0.000 0.434 254 G N -0.860 107.839 108.800 -0.168 0.000 2.693 254 G HA2 -0.034 3.927 3.960 0.001 0.000 0.226 254 G HA3 -0.034 3.927 3.960 0.001 0.000 0.226 254 G C -0.601 174.230 174.900 -0.115 0.000 1.354 254 G CA -0.368 44.632 45.100 -0.166 0.000 0.873 254 G HN 0.660 nan 8.290 nan 0.000 0.562 255 A N -0.968 121.798 122.820 -0.089 0.000 2.393 255 A HA 0.761 5.082 4.320 0.001 0.000 0.306 255 A C -0.175 177.391 177.584 -0.030 0.000 1.050 255 A CA -0.466 51.540 52.037 -0.052 0.000 0.724 255 A CB 1.185 20.162 19.000 -0.038 0.000 1.248 255 A HN 1.220 nan 8.150 nan 0.000 0.424 256 I N 3.701 124.258 120.570 -0.022 0.000 2.308 256 I HA 0.148 4.318 4.170 0.001 0.000 0.293 256 I C 1.278 177.393 176.117 -0.004 0.000 1.078 256 I CA -0.171 61.122 61.300 -0.012 0.000 1.292 256 I CB 1.339 39.331 38.000 -0.013 0.000 1.423 256 I HN 0.619 nan 8.210 nan 0.000 0.493 257 V N 3.013 122.932 119.914 0.008 0.000 3.307 257 V HA 0.187 4.308 4.120 0.001 0.000 0.253 257 V C 1.169 177.272 176.094 0.015 0.000 1.149 257 V CA 0.036 62.346 62.300 0.016 0.000 1.112 257 V CB -0.336 31.509 31.823 0.037 0.000 0.777 257 V HN 0.721 nan 8.190 nan 0.000 0.464 258 R N 1.555 122.066 120.500 0.019 0.000 2.340 258 R HA 0.427 4.768 4.340 0.001 0.000 0.300 258 R C -0.436 175.875 176.300 0.019 0.000 1.069 258 R CA 0.054 56.172 56.100 0.028 0.000 0.984 258 R CB 0.867 31.184 30.300 0.028 0.000 1.003 258 R HN 0.523 nan 8.270 nan 0.000 0.459 259 Q N 2.894 122.711 119.800 0.028 0.000 2.266 259 Q HA 0.198 4.539 4.340 0.001 0.000 0.261 259 Q C -0.696 175.335 176.000 0.051 0.000 0.985 259 Q CA -0.937 54.877 55.803 0.019 0.000 0.873 259 Q CB 1.758 30.481 28.738 -0.025 0.000 1.306 259 Q HN 0.643 nan 8.270 nan 0.000 0.447 260 K N 0.962 121.383 120.400 0.034 0.000 2.484 260 K HA -0.076 4.245 4.320 0.001 0.000 0.280 260 K C -0.044 176.592 176.600 0.060 0.000 1.013 260 K CA 1.215 57.524 56.287 0.037 0.000 1.029 260 K CB -0.223 32.291 32.500 0.022 0.000 0.902 260 K HN 0.870 nan 8.250 nan 0.000 0.481 261 N N 0.628 119.361 118.700 0.054 0.000 2.863 261 N HA -0.263 4.478 4.740 0.001 0.000 0.245 261 N C -0.797 174.760 175.510 0.078 0.000 1.001 261 N CA 0.595 53.676 53.050 0.052 0.000 0.901 261 N CB -0.885 37.628 38.487 0.044 0.000 1.124 261 N HN 0.602 nan 8.380 nan 0.000 0.582 262 H N 0.553 119.622 119.070 -0.001 0.000 2.538 262 H HA 0.345 4.901 4.556 0.001 0.000 0.353 262 H C -2.522 172.805 175.328 -0.001 0.000 1.109 262 H CA -1.650 54.397 56.048 -0.001 0.000 1.192 262 H CB 1.572 31.334 29.762 -0.000 0.000 1.555 262 H HN -0.110 nan 8.280 nan 0.000 0.518 263 P HA 0.040 nan 4.420 nan 0.000 0.268 263 P C 0.010 177.364 177.300 0.090 0.000 1.204 263 P CA -0.033 63.050 63.100 -0.028 0.000 0.768 263 P CB 0.625 32.265 31.700 -0.100 0.000 0.842 264 M N 3.013 122.652 119.600 0.065 0.000 2.200 264 M HA 0.191 4.671 4.480 0.001 0.000 0.355 264 M C -0.127 176.203 176.300 0.051 0.000 1.283 264 M CA 0.307 55.648 55.300 0.069 0.000 1.124 264 M CB 0.305 32.931 32.600 0.044 0.000 1.625 264 M HN 0.475 nan 8.290 nan 0.000 0.463 265 T N 2.125 116.713 114.554 0.058 0.000 2.908 265 T HA 0.571 4.922 4.350 0.001 0.000 0.290 265 T C -2.099 172.613 174.700 0.020 0.000 1.034 265 T CA -1.610 60.511 62.100 0.037 0.000 1.010 265 T CB 1.467 70.366 68.868 0.051 0.000 1.068 265 T HN 0.488 nan 8.240 nan 0.000 0.481 266 P HA -0.070 nan 4.420 nan 0.000 0.219 266 P C 0.911 178.195 177.300 -0.026 0.000 1.146 266 P CA 1.057 64.142 63.100 -0.024 0.000 0.808 266 P CB 0.204 31.878 31.700 -0.042 0.000 0.779 267 E N 0.298 120.493 120.200 -0.009 0.000 2.153 267 E HA -0.097 4.254 4.350 0.001 0.000 0.194 267 E C 2.245 178.851 176.600 0.010 0.000 0.988 267 E CA 1.508 57.905 56.400 -0.005 0.000 0.811 267 E CB -1.008 28.696 29.700 0.007 0.000 0.746 267 E HN 0.238 nan 8.360 nan 0.000 0.466 268 A N 0.336 123.170 122.820 0.023 0.000 1.929 268 A HA -0.100 4.221 4.320 0.001 0.000 0.216 268 A C 2.418 180.035 177.584 0.054 0.000 1.176 268 A CA 1.053 53.109 52.037 0.031 0.000 0.628 268 A CB -0.574 18.445 19.000 0.032 0.000 0.816 268 A HN 0.138 nan 8.150 nan 0.000 0.444 269 V N 0.733 120.682 119.914 0.057 0.000 2.255 269 V HA -0.319 3.801 4.120 0.001 0.000 0.247 269 V C 2.565 178.742 176.094 0.139 0.000 1.051 269 V CA 2.477 64.845 62.300 0.113 0.000 1.018 269 V CB -0.746 31.119 31.823 0.070 0.000 0.641 269 V HN 0.718 nan 8.190 nan 0.000 0.445 270 K N 0.540 120.946 120.400 0.009 0.000 2.032 270 K HA -0.223 4.098 4.320 0.001 0.000 0.209 270 K C 2.158 178.810 176.600 0.086 0.000 1.048 270 K CA 1.852 58.124 56.287 -0.024 0.000 0.927 270 K CB -0.402 32.050 32.500 -0.081 0.000 0.712 270 K HN 0.416 nan 8.250 nan 0.000 0.441 271 A N 1.257 124.116 122.820 0.065 0.000 2.019 271 A HA -0.118 4.203 4.320 0.001 0.000 0.219 271 A C 1.480 179.118 177.584 0.092 0.000 1.164 271 A CA 1.537 53.612 52.037 0.065 0.000 0.644 271 A CB -0.300 18.721 19.000 0.034 0.000 0.805 271 A HN 0.408 nan 8.150 nan 0.000 0.449 272 N N -1.519 117.255 118.700 0.123 0.000 2.268 272 N HA 0.003 4.744 4.740 0.001 0.000 0.204 272 N C 0.963 176.569 175.510 0.160 0.000 1.124 272 N CA -0.211 52.905 53.050 0.109 0.000 0.838 272 N CB -0.150 38.383 38.487 0.077 0.000 0.994 272 N HN 0.755 nan 8.380 nan 0.000 0.489 273 W N 1.884 123.171 121.300 -0.021 0.000 2.358 273 W HA -0.222 4.438 4.660 0.001 0.000 0.303 273 W C 1.562 178.066 176.519 -0.025 0.000 1.208 273 W CA 0.974 58.306 57.345 -0.021 0.000 1.274 273 W CB 0.338 29.792 29.460 -0.011 0.000 1.138 273 W HN -0.015 nan 8.180 nan 0.000 0.515 274 K N 0.346 120.766 120.400 0.032 0.000 2.026 274 K HA -0.237 4.084 4.320 0.001 0.000 0.208 274 K C 1.825 178.339 176.600 -0.145 0.000 1.048 274 K CA 1.867 58.114 56.287 -0.067 0.000 0.929 274 K CB -0.872 31.631 32.500 0.005 0.000 0.713 274 K HN 0.287 nan 8.250 nan 0.000 0.439 275 K N 0.325 120.662 120.400 -0.105 0.000 2.026 275 K HA -0.063 4.258 4.320 0.001 0.000 0.208 275 K C 2.182 178.651 176.600 -0.219 0.000 1.048 275 K CA 1.823 58.035 56.287 -0.126 0.000 0.929 275 K CB -0.318 32.139 32.500 -0.071 0.000 0.713 275 K HN 0.188 nan 8.250 nan 0.000 0.439 276 I N 0.720 121.130 120.570 -0.267 0.000 2.248 276 I HA -0.365 3.806 4.170 0.001 0.000 0.248 276 I C 1.904 177.688 176.117 -0.556 0.000 1.107 276 I CA 1.097 62.162 61.300 -0.393 0.000 1.373 276 I CB -0.092 37.634 38.000 -0.457 0.000 1.055 276 I HN 0.342 nan 8.210 nan 0.000 0.418 277 C N -0.260 118.670 119.300 -0.616 0.000 2.791 277 C HA 0.110 4.571 4.460 0.001 0.000 0.270 277 C C 0.943 175.665 174.990 -0.446 0.000 1.257 277 C CA -0.722 57.944 59.018 -0.588 0.000 1.699 277 C CB -1.133 26.258 27.740 -0.580 0.000 1.904 277 C HN 0.337 nan 8.230 nan 0.000 0.603 278 D N 0.166 120.350 120.400 -0.361 0.000 2.358 278 D HA 0.099 4.740 4.640 0.001 0.000 0.258 278 D C 0.259 176.388 176.300 -0.285 0.000 1.223 278 D CA -0.137 53.734 54.000 -0.214 0.000 0.886 278 D CB 0.213 40.931 40.800 -0.137 0.000 1.120 278 D HN 0.361 nan 8.370 nan 0.000 0.482 279 F N 1.532 121.454 119.950 -0.047 0.000 2.797 279 F HA 0.073 4.601 4.527 0.001 0.000 0.302 279 F C 1.367 177.158 175.800 -0.015 0.000 1.130 279 F CA -0.290 57.694 58.000 -0.026 0.000 1.387 279 F CB 0.094 39.088 39.000 -0.011 0.000 1.107 279 F HN 0.362 nan 8.300 nan 0.000 0.577 280 E N 1.423 121.685 120.200 0.104 0.000 2.480 280 E HA -0.106 4.245 4.350 0.001 0.000 0.258 280 E C 0.429 177.056 176.600 0.044 0.000 0.984 280 E CA 0.271 56.711 56.400 0.067 0.000 0.930 280 E CB 0.039 29.759 29.700 0.034 0.000 0.936 280 E HN 0.215 nan 8.360 nan 0.000 0.466 281 N N 1.256 119.987 118.700 0.052 0.000 2.741 281 N HA -0.232 4.509 4.740 0.001 0.000 0.250 281 N C -0.752 174.785 175.510 0.045 0.000 1.115 281 N CA 0.903 53.977 53.050 0.039 0.000 0.724 281 N CB -1.860 36.637 38.487 0.017 0.000 1.090 281 N HN 0.575 nan 8.380 nan 0.000 0.558 282 A N 0.603 123.476 122.820 0.088 0.000 2.531 282 A HA 0.373 4.694 4.320 0.001 0.000 0.236 282 A C 1.104 178.743 177.584 0.091 0.000 1.062 282 A CA 0.580 52.684 52.037 0.112 0.000 0.760 282 A CB 0.292 19.464 19.000 0.287 0.000 0.995 282 A HN 0.542 nan 8.150 nan 0.000 0.501 283 S N 1.013 116.755 115.700 0.071 0.000 2.645 283 S HA 0.613 5.084 4.470 0.001 0.000 0.266 283 S C -0.344 174.307 174.600 0.085 0.000 1.258 283 S CA -0.502 57.734 58.200 0.059 0.000 0.990 283 S CB 0.882 64.102 63.200 0.034 0.000 0.967 283 S HN 0.470 nan 8.310 nan 0.000 0.556 284 K N 2.188 122.631 120.400 0.070 0.000 2.606 284 K HA 0.443 4.764 4.320 0.001 0.000 0.196 284 K C -2.703 173.941 176.600 0.073 0.000 1.048 284 K CA -2.055 54.280 56.287 0.081 0.000 1.017 284 K CB 1.034 33.572 32.500 0.064 0.000 1.413 284 K HN 0.506 nan 8.250 nan 0.000 0.568 285 P HA 0.077 nan 4.420 nan 0.000 0.271 285 P C -0.143 177.199 177.300 0.070 0.000 1.220 285 P CA -0.155 62.981 63.100 0.060 0.000 0.768 285 P CB 1.707 33.434 31.700 0.045 0.000 0.848 286 Q N 1.336 121.165 119.800 0.048 0.000 2.391 286 Q HA 0.092 4.433 4.340 0.001 0.000 0.211 286 Q C 0.455 176.480 176.000 0.042 0.000 0.908 286 Q CA 0.586 56.416 55.803 0.045 0.000 0.920 286 Q CB 0.329 29.086 28.738 0.032 0.000 1.056 286 Q HN 0.697 nan 8.270 nan 0.000 0.523 287 S N -2.396 113.324 115.700 0.034 0.000 2.567 287 S HA 0.258 4.729 4.470 0.001 0.000 0.270 287 S C 0.409 175.017 174.600 0.014 0.000 1.152 287 S CA -0.820 57.396 58.200 0.026 0.000 0.835 287 S CB 0.024 63.236 63.200 0.021 0.000 1.115 287 S HN 0.140 nan 8.310 nan 0.000 0.459 288 I N 1.197 121.772 120.570 0.009 0.000 2.208 288 I HA -0.273 3.897 4.170 0.001 0.000 0.245 288 I C 2.301 178.415 176.117 -0.004 0.000 1.097 288 I CA 1.878 63.176 61.300 -0.004 0.000 1.363 288 I CB -0.191 37.806 38.000 -0.004 0.000 1.051 288 I HN 0.846 nan 8.210 nan 0.000 0.413 289 Q N 0.445 120.246 119.800 0.002 0.000 2.135 289 Q HA -0.285 4.056 4.340 0.001 0.000 0.204 289 Q C 2.046 178.046 176.000 0.000 0.000 0.981 289 Q CA 2.056 57.860 55.803 0.002 0.000 0.856 289 Q CB -0.278 28.463 28.738 0.006 0.000 0.902 289 Q HN 0.560 nan 8.270 nan 0.000 0.425 290 E N -0.359 119.843 120.200 0.003 0.000 2.051 290 E HA -0.222 4.129 4.350 0.001 0.000 0.192 290 E C 1.989 178.587 176.600 -0.004 0.000 0.991 290 E CA 1.340 57.741 56.400 0.003 0.000 0.799 290 E CB -0.089 29.617 29.700 0.009 0.000 0.748 290 E HN 0.303 nan 8.360 nan 0.000 0.449 291 S N -0.696 114.998 115.700 -0.010 0.000 2.345 291 S HA -0.128 4.343 4.470 0.001 0.000 0.220 291 S C 2.097 176.684 174.600 -0.022 0.000 1.031 291 S CA 1.900 60.086 58.200 -0.022 0.000 0.996 291 S CB -0.569 62.609 63.200 -0.038 0.000 0.882 291 S HN 0.302 nan 8.310 nan 0.000 0.445 292 T N 1.075 115.617 114.554 -0.020 0.000 2.720 292 T HA -0.038 4.313 4.350 0.001 0.000 0.268 292 T C 1.830 176.523 174.700 -0.013 0.000 1.037 292 T CA 1.516 63.605 62.100 -0.017 0.000 1.144 292 T CB -1.145 67.714 68.868 -0.015 0.000 0.864 292 T HN 0.615 nan 8.240 nan 0.000 0.444 293 G N 1.136 109.931 108.800 -0.009 0.000 2.418 293 G HA2 -0.207 3.753 3.960 0.001 0.000 0.217 293 G HA3 -0.207 3.753 3.960 0.001 0.000 0.217 293 G C 1.921 176.816 174.900 -0.008 0.000 1.158 293 G CA 1.353 46.449 45.100 -0.006 0.000 0.771 293 G HN 0.637 nan 8.290 nan 0.000 0.545 294 S N 0.343 116.037 115.700 -0.010 0.000 2.406 294 S HA 0.053 4.524 4.470 0.001 0.000 0.228 294 S C 2.331 176.922 174.600 -0.014 0.000 1.020 294 S CA 0.753 58.946 58.200 -0.011 0.000 0.965 294 S CB -0.296 62.897 63.200 -0.012 0.000 0.798 294 S HN 0.339 nan 8.310 nan 0.000 0.488 295 I N 1.360 121.920 120.570 -0.017 0.000 2.202 295 I HA -0.122 4.049 4.170 0.001 0.000 0.242 295 I C 2.426 178.535 176.117 -0.012 0.000 1.091 295 I CA 1.356 62.645 61.300 -0.017 0.000 1.368 295 I CB -0.437 37.550 38.000 -0.021 0.000 1.058 295 I HN 0.287 nan 8.210 nan 0.000 0.410 296 I N 0.743 121.306 120.570 -0.011 0.000 2.208 296 I HA -0.313 3.858 4.170 0.001 0.000 0.245 296 I C 2.780 178.893 176.117 -0.006 0.000 1.097 296 I CA 1.491 62.786 61.300 -0.008 0.000 1.363 296 I CB -0.403 37.593 38.000 -0.007 0.000 1.051 296 I HN 0.178 nan 8.210 nan 0.000 0.413 297 E N 0.332 120.528 120.200 -0.007 0.000 2.267 297 E HA -0.160 4.191 4.350 0.001 0.000 0.197 297 E C 2.115 178.711 176.600 -0.006 0.000 0.998 297 E CA 1.039 57.435 56.400 -0.006 0.000 0.830 297 E CB -0.403 29.293 29.700 -0.006 0.000 0.751 297 E HN 0.441 nan 8.360 nan 0.000 0.491 298 V N 0.851 120.760 119.914 -0.008 0.000 2.490 298 V HA -0.215 3.905 4.120 0.001 0.000 0.250 298 V C 2.513 178.604 176.094 -0.004 0.000 1.061 298 V CA 1.867 64.162 62.300 -0.008 0.000 1.064 298 V CB -0.534 31.282 31.823 -0.010 0.000 0.670 298 V HN 0.456 nan 8.190 nan 0.000 0.461 299 L N 0.776 121.997 121.223 -0.004 0.000 1.990 299 L HA -0.244 4.097 4.340 0.001 0.000 0.213 299 L C 2.721 179.591 176.870 -0.001 0.000 1.072 299 L CA 2.294 57.133 54.840 -0.001 0.000 0.755 299 L CB -0.984 41.074 42.059 -0.002 0.000 0.889 299 L HN 0.576 nan 8.230 nan 0.000 0.432 300 S N -1.012 114.687 115.700 -0.001 0.000 2.428 300 S HA -0.176 4.295 4.470 0.001 0.000 0.230 300 S C 2.007 176.606 174.600 -0.001 0.000 1.014 300 S CA 0.730 58.929 58.200 -0.001 0.000 0.957 300 S CB -0.258 62.942 63.200 -0.001 0.000 0.784 300 S HN 0.286 nan 8.310 nan 0.000 0.499 301 K N 1.274 121.672 120.400 -0.002 0.000 2.097 301 K HA 0.030 4.350 4.320 0.001 0.000 0.206 301 K C 1.983 178.582 176.600 -0.002 0.000 1.049 301 K CA 1.423 57.708 56.287 -0.003 0.000 0.933 301 K CB -0.361 32.136 32.500 -0.005 0.000 0.717 301 K HN 0.521 nan 8.250 nan 0.000 0.442 302 I N 0.830 121.400 120.570 -0.000 0.000 2.353 302 I HA -0.230 3.941 4.170 0.001 0.000 0.248 302 I C 1.887 178.006 176.117 0.004 0.000 1.119 302 I CA 0.948 62.249 61.300 0.002 0.000 1.417 302 I CB -0.261 37.742 38.000 0.005 0.000 1.078 302 I HN 0.078 nan 8.210 nan 0.000 0.421 303 D N 1.015 121.417 120.400 0.003 0.000 2.263 303 D HA -0.080 4.560 4.640 0.001 0.000 0.208 303 D C 1.465 177.767 176.300 0.003 0.000 0.971 303 D CA 0.817 54.820 54.000 0.004 0.000 0.867 303 D CB 0.046 40.847 40.800 0.003 0.000 0.929 303 D HN 0.369 nan 8.370 nan 0.000 0.492 304 S N 0.000 115.701 115.700 0.001 0.000 2.498 304 S HA 0.000 4.471 4.470 0.001 0.000 0.327 304 S CA 0.000 58.200 58.200 0.001 0.000 1.107 304 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 304 S HN 0.000 nan 8.310 nan 0.000 0.517