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 3a6h_1_C DATA FIRST_RESID 4 DATA SEQUENCE SVFVGELTWK EYEARVAAGD CVLMLPVGAL EQHGHHMCMN VDVLLPTAVC DATA SEQUENCE KRVAERIGAL VMPGLQYGYK SQQKSGGGNH FPGTTSLDGA TLTGTVQDII DATA SEQUENCE RELARHGARR LVLMNGHYEN SMFIVEGIDL ALRELRYAGI QDFKVVVLSY DATA SEQUENCE ADFVKDPAVI QQLYPEGFLG WDIEHGGVFE TSLMLALYPD LVDLDRVVDH DATA SEQUENCE PPATFPPYDV FPVDPARTPA PGTLSSAKTA SREKGELILE VCVQGIADAI DATA SEQUENCE REEFPP 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.621 174.600 0.035 0.000 1.055 4 S CA 0.000 58.256 58.200 0.093 0.000 1.107 4 S CB 0.000 63.298 63.200 0.164 0.000 0.593 5 V N 1.059 120.938 119.914 -0.058 0.000 3.621 5 V HA 0.576 4.695 4.120 -0.001 0.000 0.285 5 V C -0.006 175.932 176.094 -0.260 0.000 1.346 5 V CA 0.193 62.378 62.300 -0.192 0.000 1.104 5 V CB -0.928 30.709 31.823 -0.311 0.000 0.913 5 V HN 0.566 nan 8.190 nan 0.000 0.432 6 F N 0.371 120.342 119.950 0.035 0.000 2.421 6 F HA 0.456 4.982 4.527 -0.001 0.000 0.358 6 F C 1.554 177.384 175.800 0.051 0.000 1.115 6 F CA -0.070 57.954 58.000 0.040 0.000 1.160 6 F CB 1.548 40.566 39.000 0.030 0.000 1.123 6 F HN -0.180 nan 8.300 nan 0.000 0.508 7 V N 3.550 123.587 119.914 0.205 0.000 2.324 7 V HA -0.309 3.811 4.120 -0.001 0.000 0.250 7 V C 2.371 178.531 176.094 0.111 0.000 1.060 7 V CA 2.413 64.806 62.300 0.154 0.000 1.042 7 V CB -1.123 30.765 31.823 0.108 0.000 0.650 7 V HN 1.062 nan 8.190 nan 0.000 0.450 8 G N -0.906 107.972 108.800 0.130 0.000 2.479 8 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.220 8 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.220 8 G C 1.393 176.337 174.900 0.074 0.000 1.115 8 G CA 0.720 45.866 45.100 0.076 0.000 0.757 8 G HN 0.607 nan 8.290 nan 0.000 0.560 9 E N -0.613 119.656 120.200 0.115 0.000 2.478 9 E HA 0.197 4.547 4.350 -0.001 0.000 0.194 9 E C 0.459 177.110 176.600 0.084 0.000 1.045 9 E CA -0.365 56.090 56.400 0.092 0.000 0.868 9 E CB 0.183 29.954 29.700 0.118 0.000 0.885 9 E HN 0.354 nan 8.360 nan 0.000 0.505 10 L N 1.203 122.484 121.223 0.096 0.000 2.399 10 L HA 0.221 4.560 4.340 -0.001 0.000 0.265 10 L C 0.915 177.834 176.870 0.083 0.000 1.089 10 L CA -0.764 54.130 54.840 0.089 0.000 0.802 10 L CB 0.983 43.117 42.059 0.127 0.000 1.180 10 L HN -0.011 nan 8.230 nan 0.000 0.454 11 T N -2.970 111.620 114.554 0.060 0.000 2.849 11 T HA 0.047 4.397 4.350 -0.001 0.000 0.284 11 T C 1.147 175.913 174.700 0.110 0.000 1.004 11 T CA -0.657 61.480 62.100 0.062 0.000 1.021 11 T CB 0.868 69.717 68.868 -0.032 0.000 1.013 11 T HN 0.811 nan 8.240 nan 0.000 0.527 12 W N 0.826 122.142 121.300 0.026 0.000 2.465 12 W HA 0.030 4.690 4.660 -0.000 0.000 0.268 12 W C 0.958 177.524 176.519 0.078 0.000 1.242 12 W CA 0.324 57.694 57.345 0.042 0.000 1.248 12 W CB -0.760 28.698 29.460 -0.002 0.000 1.118 12 W HN 0.472 nan 8.180 nan 0.000 0.587 13 K N 1.506 121.503 120.400 -0.672 0.000 2.057 13 K HA -0.115 4.204 4.320 -0.001 0.000 0.206 13 K C 1.835 178.281 176.600 -0.257 0.000 1.050 13 K CA 1.697 57.562 56.287 -0.703 0.000 0.935 13 K CB -0.639 31.429 32.500 -0.720 0.000 0.715 13 K HN 0.345 nan 8.250 nan 0.000 0.439 14 E N -0.270 119.847 120.200 -0.139 0.000 2.077 14 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 14 E C 1.963 178.572 176.600 0.014 0.000 0.989 14 E CA 1.058 57.428 56.400 -0.051 0.000 0.800 14 E CB -0.245 29.448 29.700 -0.012 0.000 0.746 14 E HN 0.282 nan 8.360 nan 0.000 0.452 15 Y N 1.830 122.111 120.300 -0.032 0.000 2.163 15 Y HA -0.209 4.340 4.550 -0.001 0.000 0.288 15 Y C 2.250 178.149 175.900 -0.001 0.000 1.136 15 Y CA 1.887 59.988 58.100 0.002 0.000 1.147 15 Y CB -0.037 38.444 38.460 0.035 0.000 0.987 15 Y HN -0.026 nan 8.280 nan 0.000 0.509 16 E N 0.013 120.238 120.200 0.043 0.000 2.085 16 E HA -0.259 4.091 4.350 -0.001 0.000 0.194 16 E C 2.212 178.743 176.600 -0.114 0.000 0.994 16 E CA 1.213 57.602 56.400 -0.019 0.000 0.801 16 E CB -0.313 29.443 29.700 0.093 0.000 0.743 16 E HN 0.580 nan 8.360 nan 0.000 0.453 17 A N 1.124 123.876 122.820 -0.113 0.000 1.930 17 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 17 A C 2.127 179.636 177.584 -0.125 0.000 1.175 17 A CA 0.919 52.892 52.037 -0.106 0.000 0.627 17 A CB -0.291 18.651 19.000 -0.096 0.000 0.815 17 A HN 0.102 nan 8.150 nan 0.000 0.443 18 R N -0.388 120.015 120.500 -0.162 0.000 2.075 18 R HA -0.051 4.288 4.340 -0.001 0.000 0.232 18 R C 2.066 178.239 176.300 -0.211 0.000 1.126 18 R CA 1.406 57.403 56.100 -0.171 0.000 0.963 18 R CB -1.175 29.022 30.300 -0.171 0.000 0.858 18 R HN 0.428 nan 8.270 nan 0.000 0.435 19 V N 1.183 120.910 119.914 -0.312 0.000 2.453 19 V HA -0.133 3.987 4.120 -0.001 0.000 0.247 19 V C 2.473 178.478 176.094 -0.147 0.000 1.048 19 V CA 1.576 63.714 62.300 -0.269 0.000 1.049 19 V CB -0.744 30.868 31.823 -0.352 0.000 0.672 19 V HN 0.282 nan 8.190 nan 0.000 0.457 20 A N 0.211 122.959 122.820 -0.120 0.000 2.019 20 A HA -0.113 4.206 4.320 -0.001 0.000 0.219 20 A C 2.396 179.941 177.584 -0.065 0.000 1.164 20 A CA 1.793 53.788 52.037 -0.069 0.000 0.644 20 A CB -0.647 18.320 19.000 -0.054 0.000 0.805 20 A HN 0.575 nan 8.150 nan 0.000 0.449 21 A N -1.670 121.102 122.820 -0.080 0.000 2.076 21 A HA 0.238 4.557 4.320 -0.001 0.000 0.220 21 A C 2.261 179.808 177.584 -0.062 0.000 1.160 21 A CA 1.764 53.761 52.037 -0.067 0.000 0.653 21 A CB -1.043 17.913 19.000 -0.074 0.000 0.801 21 A HN 1.944 nan 8.150 nan 0.000 0.455 22 G N -0.536 108.220 108.800 -0.073 0.000 2.199 22 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.254 22 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.254 22 G C 0.301 175.154 174.900 -0.079 0.000 0.982 22 G CA 1.043 46.102 45.100 -0.067 0.000 0.632 22 G HN 0.966 nan 8.290 nan 0.000 0.529 23 D N -0.680 119.667 120.400 -0.087 0.000 2.479 23 D HA 0.298 4.937 4.640 -0.001 0.000 0.218 23 D C 0.848 177.069 176.300 -0.132 0.000 1.177 23 D CA 0.040 53.985 54.000 -0.092 0.000 0.830 23 D CB -0.773 39.992 40.800 -0.059 0.000 1.014 23 D HN 0.393 nan 8.370 nan 0.000 0.503 24 C N 1.321 120.529 119.300 -0.154 0.000 2.638 24 C HA 0.326 4.785 4.460 -0.001 0.000 0.410 24 C C 0.274 175.119 174.990 -0.241 0.000 1.404 24 C CA -0.151 58.761 59.018 -0.175 0.000 1.651 24 C CB -0.815 26.815 27.740 -0.183 0.000 2.495 24 C HN 0.182 nan 8.230 nan 0.000 0.606 25 V N 8.658 128.436 119.914 -0.226 0.000 2.398 25 V HA 0.431 4.550 4.120 -0.001 0.000 0.286 25 V C 0.142 176.134 176.094 -0.172 0.000 1.026 25 V CA -0.287 61.829 62.300 -0.308 0.000 0.868 25 V CB 1.394 33.056 31.823 -0.269 0.000 0.982 25 V HN 0.728 nan 8.190 nan 0.000 0.443 26 L N 5.681 126.813 121.223 -0.152 0.000 2.331 26 L HA 0.674 5.013 4.340 -0.001 0.000 0.275 26 L C -0.327 176.544 176.870 0.001 0.000 1.022 26 L CA -0.455 54.370 54.840 -0.025 0.000 0.812 26 L CB 1.862 43.954 42.059 0.054 0.000 1.257 26 L HN 0.491 nan 8.230 nan 0.000 0.435 27 M N 4.279 123.897 119.600 0.030 0.000 2.321 27 M HA 0.440 4.920 4.480 -0.001 0.000 0.315 27 M C -1.350 174.996 176.300 0.078 0.000 1.052 27 M CA -0.629 54.701 55.300 0.051 0.000 0.936 27 M CB 2.677 35.290 32.600 0.021 0.000 1.639 27 M HN 0.281 nan 8.290 nan 0.000 0.433 28 L N 5.866 127.149 121.223 0.099 0.000 2.342 28 L HA 0.656 4.995 4.340 -0.001 0.000 0.276 28 L C -2.712 174.228 176.870 0.117 0.000 0.997 28 L CA -1.465 53.441 54.840 0.110 0.000 0.838 28 L CB 1.558 43.685 42.059 0.114 0.000 1.224 28 L HN 0.307 nan 8.230 nan 0.000 0.416 29 P HA 0.307 nan 4.420 nan 0.000 0.280 29 P C -1.314 176.063 177.300 0.127 0.000 1.244 29 P CA -0.249 62.929 63.100 0.130 0.000 0.784 29 P CB 1.404 33.181 31.700 0.129 0.000 0.913 30 V N 3.457 123.458 119.914 0.144 0.000 2.409 30 V HA 0.632 4.751 4.120 -0.001 0.000 0.290 30 V C 0.728 176.920 176.094 0.164 0.000 1.017 30 V CA -0.090 62.296 62.300 0.143 0.000 0.841 30 V CB 1.158 33.071 31.823 0.150 0.000 1.003 30 V HN 0.777 nan 8.190 nan 0.000 0.426 31 G N 3.030 111.903 108.800 0.122 0.000 3.247 31 G HA2 0.976 4.936 3.960 -0.001 0.000 0.163 31 G HA3 0.976 4.936 3.960 -0.001 0.000 0.163 31 G C -0.476 174.439 174.900 0.026 0.000 1.206 31 G CA -0.124 45.041 45.100 0.108 0.000 0.918 31 G HN 1.297 nan 8.290 nan 0.000 0.625 32 A N -1.920 120.846 122.820 -0.090 0.000 2.549 32 A HA 0.525 4.845 4.320 -0.001 0.000 0.291 32 A C -2.185 175.272 177.584 -0.211 0.000 1.034 32 A CA -0.493 51.412 52.037 -0.221 0.000 0.655 32 A CB 1.077 19.716 19.000 -0.602 0.000 1.299 32 A HN 1.449 nan 8.150 nan 0.000 0.427 33 L N 1.168 122.260 121.223 -0.219 0.000 2.283 33 L HA 0.764 5.104 4.340 -0.001 0.000 0.281 33 L C -0.107 176.727 176.870 -0.060 0.000 1.033 33 L CA 0.379 55.120 54.840 -0.166 0.000 0.848 33 L CB 0.518 42.449 42.059 -0.214 0.000 1.226 33 L HN 0.752 nan 8.230 nan 0.000 0.429 34 E N 2.454 122.667 120.200 0.022 0.000 2.343 34 E HA 0.321 4.670 4.350 -0.001 0.000 0.278 34 E C -1.272 175.449 176.600 0.201 0.000 0.910 34 E CA -0.874 55.577 56.400 0.084 0.000 0.757 34 E CB 1.525 31.271 29.700 0.077 0.000 1.218 34 E HN 0.651 nan 8.360 nan 0.000 0.435 35 Q N 2.091 121.930 119.800 0.065 0.000 2.315 35 Q HA 0.050 4.390 4.340 -0.001 0.000 0.289 35 Q C -0.951 175.059 176.000 0.017 0.000 1.044 35 Q CA 0.887 56.703 55.803 0.022 0.000 0.920 35 Q CB 0.366 29.009 28.738 -0.158 0.000 1.214 35 Q HN 0.483 nan 8.270 nan 0.000 0.392 36 H N 1.953 120.968 119.070 -0.092 0.000 2.674 36 H HA 0.501 5.057 4.556 -0.001 0.000 0.235 36 H C 0.179 175.377 175.328 -0.217 0.000 1.330 36 H CA 0.446 56.365 56.048 -0.216 0.000 1.052 36 H CB 0.648 30.285 29.762 -0.209 0.000 1.954 36 H HN 1.109 nan 8.280 nan 0.000 0.566 37 G N -0.232 108.549 108.800 -0.032 0.000 2.760 37 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.246 37 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.246 37 G C 0.237 175.279 174.900 0.237 0.000 1.359 37 G CA -0.208 44.970 45.100 0.130 0.000 0.861 37 G HN 0.469 nan 8.290 nan 0.000 0.541 38 H N 0.362 119.515 119.070 0.137 0.000 2.502 38 H HA 0.052 4.607 4.556 -0.001 0.000 0.283 38 H C 2.154 177.550 175.328 0.114 0.000 1.015 38 H CA 2.015 58.137 56.048 0.124 0.000 1.298 38 H CB -0.029 29.823 29.762 0.149 0.000 1.411 38 H HN 0.728 nan 8.280 nan 0.000 0.556 39 H N -2.093 117.077 119.070 0.166 0.000 2.586 39 H HA 0.319 4.875 4.556 -0.001 0.000 0.273 39 H C 0.073 175.441 175.328 0.067 0.000 0.997 39 H CA -0.121 55.985 56.048 0.097 0.000 1.177 39 H CB 0.289 30.094 29.762 0.072 0.000 1.471 39 H HN 0.211 nan 8.280 nan 0.000 0.538 40 M N 1.633 121.013 119.600 -0.367 0.000 2.484 40 M HA 0.359 4.839 4.480 -0.001 0.000 0.289 40 M C -0.432 175.781 176.300 -0.145 0.000 1.206 40 M CA -0.762 54.376 55.300 -0.270 0.000 0.892 40 M CB 2.455 34.801 32.600 -0.423 0.000 1.712 40 M HN 0.296 nan 8.290 nan 0.000 0.462 41 C N 2.104 121.331 119.300 -0.122 0.000 2.758 41 C HA 0.258 4.718 4.460 -0.001 0.000 0.371 41 C C 1.339 176.254 174.990 -0.126 0.000 1.342 41 C CA -0.392 58.561 59.018 -0.109 0.000 2.257 41 C CB -0.067 27.598 27.740 -0.124 0.000 2.621 41 C HN 1.033 nan 8.230 nan 0.000 0.730 42 M N 1.717 121.264 119.600 -0.089 0.000 2.556 42 M HA 0.030 4.509 4.480 -0.001 0.000 0.245 42 M C 1.513 177.740 176.300 -0.121 0.000 1.128 42 M CA 0.774 56.045 55.300 -0.048 0.000 1.069 42 M CB -0.732 31.864 32.600 -0.007 0.000 1.469 42 M HN 0.943 nan 8.290 nan 0.000 0.494 43 N N -0.141 118.447 118.700 -0.187 0.000 2.295 43 N HA 0.070 4.810 4.740 -0.001 0.000 0.221 43 N C 0.890 176.256 175.510 -0.240 0.000 1.129 43 N CA -0.301 52.625 53.050 -0.206 0.000 0.836 43 N CB 0.283 38.646 38.487 -0.207 0.000 1.040 43 N HN -0.011 nan 8.380 nan 0.000 0.494 44 V N 1.289 120.992 119.914 -0.352 0.000 2.324 44 V HA -0.272 3.848 4.120 -0.001 0.000 0.250 44 V C 1.537 177.550 176.094 -0.134 0.000 1.060 44 V CA 1.904 63.998 62.300 -0.343 0.000 1.042 44 V CB -0.452 30.962 31.823 -0.681 0.000 0.650 44 V HN 0.397 nan 8.190 nan 0.000 0.450 45 D N -0.666 119.694 120.400 -0.067 0.000 2.350 45 D HA -0.079 4.561 4.640 -0.001 0.000 0.216 45 D C 1.839 178.196 176.300 0.096 0.000 0.968 45 D CA 0.791 54.868 54.000 0.130 0.000 0.894 45 D CB 0.114 41.029 40.800 0.193 0.000 0.909 45 D HN 0.379 nan 8.370 nan 0.000 0.520 46 V N -0.013 119.897 119.914 -0.006 0.000 2.521 46 V HA -0.023 4.096 4.120 -0.001 0.000 0.239 46 V C 2.495 178.583 176.094 -0.011 0.000 1.053 46 V CA 0.328 62.623 62.300 -0.009 0.000 1.073 46 V CB -0.187 31.589 31.823 -0.078 0.000 0.746 46 V HN 0.117 nan 8.190 nan 0.000 0.476 47 L N -0.163 121.008 121.223 -0.087 0.000 2.013 47 L HA -0.239 4.100 4.340 -0.001 0.000 0.212 47 L C 2.446 179.339 176.870 0.038 0.000 1.073 47 L CA 1.768 56.546 54.840 -0.104 0.000 0.753 47 L CB -0.642 41.208 42.059 -0.348 0.000 0.890 47 L HN 0.311 nan 8.230 nan 0.000 0.432 48 L N -0.315 120.921 121.223 0.023 0.000 2.005 48 L HA -0.117 4.222 4.340 -0.001 0.000 0.207 48 L C -0.074 176.710 176.870 -0.144 0.000 1.072 48 L CA 1.279 56.094 54.840 -0.041 0.000 0.744 48 L CB -2.035 40.011 42.059 -0.022 0.000 0.895 48 L HN 0.248 nan 8.230 nan 0.000 0.433 49 P HA -0.099 nan 4.420 nan 0.000 0.221 49 P C 1.417 178.746 177.300 0.048 0.000 1.150 49 P CA 1.327 64.446 63.100 0.032 0.000 0.800 49 P CB -0.060 31.779 31.700 0.232 0.000 0.787 50 T N 0.206 114.807 114.554 0.079 0.000 2.777 50 T HA -0.018 4.332 4.350 -0.001 0.000 0.266 50 T C 2.088 176.871 174.700 0.139 0.000 1.040 50 T CA 1.560 63.742 62.100 0.137 0.000 1.141 50 T CB -0.679 68.285 68.868 0.160 0.000 0.868 50 T HN 0.072 nan 8.240 nan 0.000 0.444 51 A N 0.966 123.849 122.820 0.105 0.000 1.933 51 A HA -0.025 4.295 4.320 -0.001 0.000 0.218 51 A C 2.550 180.133 177.584 -0.002 0.000 1.175 51 A CA 1.202 53.288 52.037 0.082 0.000 0.628 51 A CB -0.925 18.119 19.000 0.073 0.000 0.814 51 A HN 0.352 nan 8.150 nan 0.000 0.444 52 V N -0.956 118.922 119.914 -0.060 0.000 2.307 52 V HA -0.300 3.819 4.120 -0.001 0.000 0.245 52 V C 2.653 178.714 176.094 -0.056 0.000 1.045 52 V CA 1.960 64.207 62.300 -0.088 0.000 1.024 52 V CB -1.122 30.612 31.823 -0.149 0.000 0.651 52 V HN 0.705 nan 8.190 nan 0.000 0.449 53 C N -0.216 119.068 119.300 -0.028 0.000 2.413 53 C HA -0.205 4.255 4.460 -0.001 0.000 0.276 53 C C 2.829 177.759 174.990 -0.099 0.000 1.236 53 C CA 1.646 60.640 59.018 -0.040 0.000 1.735 53 C CB -0.922 26.816 27.740 -0.004 0.000 2.031 53 C HN 0.607 nan 8.230 nan 0.000 0.474 54 K N 0.477 120.818 120.400 -0.098 0.000 2.044 54 K HA -0.209 4.110 4.320 -0.001 0.000 0.210 54 K C 2.263 178.791 176.600 -0.119 0.000 1.049 54 K CA 1.670 57.851 56.287 -0.177 0.000 0.927 54 K CB -0.198 32.300 32.500 -0.002 0.000 0.713 54 K HN 0.466 nan 8.250 nan 0.000 0.443 55 R N -0.044 120.416 120.500 -0.068 0.000 2.075 55 R HA -0.068 4.272 4.340 -0.001 0.000 0.232 55 R C 2.348 178.609 176.300 -0.065 0.000 1.126 55 R CA 1.275 57.340 56.100 -0.059 0.000 0.963 55 R CB -0.265 30.005 30.300 -0.050 0.000 0.858 55 R HN 0.052 nan 8.270 nan 0.000 0.435 56 V N 1.137 121.008 119.914 -0.070 0.000 2.295 56 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 56 V C 2.450 178.505 176.094 -0.066 0.000 1.049 56 V CA 2.005 64.266 62.300 -0.066 0.000 1.024 56 V CB -0.760 31.022 31.823 -0.069 0.000 0.648 56 V HN 0.421 nan 8.190 nan 0.000 0.447 57 A N -0.343 122.424 122.820 -0.089 0.000 1.908 57 A HA -0.297 4.023 4.320 -0.001 0.000 0.218 57 A C 2.155 179.686 177.584 -0.089 0.000 1.181 57 A CA 2.169 54.145 52.037 -0.102 0.000 0.627 57 A CB -0.550 18.350 19.000 -0.167 0.000 0.818 57 A HN 0.644 nan 8.150 nan 0.000 0.445 58 E N -0.761 119.385 120.200 -0.089 0.000 2.110 58 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 58 E C 2.313 178.886 176.600 -0.046 0.000 0.988 58 E CA 1.149 57.510 56.400 -0.065 0.000 0.804 58 E CB -0.124 29.542 29.700 -0.056 0.000 0.745 58 E HN 0.567 nan 8.360 nan 0.000 0.458 59 R N 0.359 120.834 120.500 -0.043 0.000 2.119 59 R HA 0.031 4.371 4.340 -0.001 0.000 0.222 59 R C 2.332 178.616 176.300 -0.026 0.000 1.088 59 R CA 1.030 57.112 56.100 -0.031 0.000 0.984 59 R CB -0.086 30.197 30.300 -0.028 0.000 0.884 59 R HN 0.323 nan 8.270 nan 0.000 0.447 60 I N -3.723 116.829 120.570 -0.029 0.000 4.018 60 I HA 0.417 4.587 4.170 -0.001 0.000 0.337 60 I C 0.534 176.635 176.117 -0.027 0.000 1.327 60 I CA 0.205 61.493 61.300 -0.019 0.000 1.100 60 I CB 0.810 38.806 38.000 -0.007 0.000 1.025 60 I HN 0.136 nan 8.210 nan 0.000 0.396 61 G N 2.022 110.799 108.800 -0.039 0.000 2.225 61 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.264 61 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.264 61 G C 0.167 175.033 174.900 -0.056 0.000 1.060 61 G CA 0.163 45.236 45.100 -0.045 0.000 0.833 61 G HN 0.936 nan 8.290 nan 0.000 0.498 62 A N -0.898 121.884 122.820 -0.063 0.000 2.261 62 A HA 0.956 5.276 4.320 -0.001 0.000 0.323 62 A C 0.197 177.734 177.584 -0.079 0.000 1.107 62 A CA -0.687 51.307 52.037 -0.071 0.000 0.883 62 A CB 1.108 20.070 19.000 -0.063 0.000 1.251 62 A HN 0.817 nan 8.150 nan 0.000 0.502 63 L N 0.093 121.280 121.223 -0.061 0.000 2.342 63 L HA 0.586 4.926 4.340 -0.001 0.000 0.271 63 L C -1.083 175.760 176.870 -0.045 0.000 1.008 63 L CA -1.000 53.814 54.840 -0.044 0.000 0.818 63 L CB 2.044 44.130 42.059 0.045 0.000 1.296 63 L HN 0.402 nan 8.230 nan 0.000 0.427 64 V N 2.833 122.692 119.914 -0.093 0.000 2.384 64 V HA 0.394 4.513 4.120 -0.001 0.000 0.287 64 V C 0.353 176.507 176.094 0.100 0.000 1.020 64 V CA -0.626 61.643 62.300 -0.052 0.000 0.850 64 V CB 1.543 33.216 31.823 -0.249 0.000 0.987 64 V HN 0.636 nan 8.190 nan 0.000 0.436 65 M N 4.958 124.630 119.600 0.120 0.000 2.228 65 M HA 0.386 4.865 4.480 -0.001 0.000 0.326 65 M C -2.346 174.050 176.300 0.160 0.000 1.122 65 M CA -2.160 53.221 55.300 0.136 0.000 1.161 65 M CB 0.189 32.859 32.600 0.116 0.000 1.437 65 M HN 0.274 nan 8.290 nan 0.000 0.465 66 P HA 0.077 nan 4.420 nan 0.000 0.265 66 P C -0.003 177.357 177.300 0.101 0.000 1.193 66 P CA 0.151 63.317 63.100 0.110 0.000 0.765 66 P CB 0.295 32.036 31.700 0.068 0.000 0.823 67 G N 3.171 112.029 108.800 0.096 0.000 2.503 67 G HA2 0.320 4.280 3.960 -0.001 0.000 0.257 67 G HA3 0.320 4.280 3.960 -0.001 0.000 0.257 67 G C -0.466 174.474 174.900 0.068 0.000 1.214 67 G CA -0.668 44.484 45.100 0.087 0.000 0.839 67 G HN 0.433 nan 8.290 nan 0.000 0.559 68 L N 2.205 123.476 121.223 0.079 0.000 2.325 68 L HA 0.098 4.438 4.340 -0.001 0.000 0.284 68 L C 1.362 178.259 176.870 0.046 0.000 1.089 68 L CA -0.589 54.303 54.840 0.086 0.000 0.836 68 L CB 1.260 43.383 42.059 0.107 0.000 1.184 68 L HN 0.562 nan 8.230 nan 0.000 0.444 69 Q N 2.601 122.408 119.800 0.011 0.000 2.230 69 Q HA -0.021 4.318 4.340 -0.001 0.000 0.202 69 Q C -0.497 175.271 176.000 -0.387 0.000 0.963 69 Q CA 1.177 56.857 55.803 -0.204 0.000 0.866 69 Q CB -0.045 28.506 28.738 -0.311 0.000 0.931 69 Q HN 0.503 nan 8.270 nan 0.000 0.452 70 Y N -0.650 119.650 120.300 0.001 0.000 2.376 70 Y HA 0.632 5.182 4.550 -0.001 0.000 0.340 70 Y C 0.755 176.663 175.900 0.013 0.000 0.965 70 Y CA -0.783 57.310 58.100 -0.013 0.000 1.078 70 Y CB 1.907 40.358 38.460 -0.015 0.000 1.193 70 Y HN -0.104 nan 8.280 nan 0.000 0.452 71 G N 0.552 109.427 108.800 0.126 0.000 3.175 71 G HA2 0.310 4.269 3.960 -0.001 0.000 0.255 71 G HA3 0.310 4.269 3.960 -0.001 0.000 0.255 71 G C -1.844 173.181 174.900 0.209 0.000 1.352 71 G CA -0.755 44.456 45.100 0.185 0.000 1.037 71 G HN 0.490 nan 8.290 nan 0.000 0.556 72 Y N 0.788 121.206 120.300 0.197 0.000 2.357 72 Y HA 0.325 4.875 4.550 -0.001 0.000 0.340 72 Y C 1.157 177.180 175.900 0.206 0.000 1.260 72 Y CA -0.063 58.090 58.100 0.088 0.000 1.425 72 Y CB 0.551 39.024 38.460 0.022 0.000 1.326 72 Y HN 0.359 nan 8.280 nan 0.000 0.580 73 K N 2.644 122.448 120.400 -0.993 0.000 2.504 73 K HA -0.026 4.294 4.320 -0.001 0.000 0.278 73 K C 0.203 176.717 176.600 -0.143 0.000 1.025 73 K CA 0.384 56.319 56.287 -0.586 0.000 1.093 73 K CB 0.141 32.158 32.500 -0.804 0.000 0.873 73 K HN 0.584 nan 8.250 nan 0.000 0.483 74 S N 2.994 118.719 115.700 0.041 0.000 2.549 74 S HA -0.022 4.448 4.470 -0.001 0.000 0.286 74 S C -0.293 174.369 174.600 0.103 0.000 1.314 74 S CA -0.508 57.765 58.200 0.121 0.000 1.062 74 S CB 0.411 63.653 63.200 0.071 0.000 0.865 74 S HN 0.306 nan 8.310 nan 0.000 0.498 75 Q N 2.805 122.667 119.800 0.103 0.000 2.266 75 Q HA 0.232 4.571 4.340 -0.001 0.000 0.261 75 Q C 0.925 176.948 176.000 0.038 0.000 0.985 75 Q CA -0.458 55.420 55.803 0.125 0.000 0.873 75 Q CB 1.441 30.276 28.738 0.163 0.000 1.306 75 Q HN 0.932 nan 8.270 nan 0.000 0.447 76 Q N 2.331 122.143 119.800 0.019 0.000 2.045 76 Q HA -0.199 4.140 4.340 -0.001 0.000 0.206 76 Q C 0.700 176.567 176.000 -0.220 0.000 0.991 76 Q CA 1.970 57.750 55.803 -0.039 0.000 0.851 76 Q CB 0.245 28.929 28.738 -0.090 0.000 0.911 76 Q HN 0.443 nan 8.270 nan 0.000 0.418 77 K N -0.434 119.709 120.400 -0.429 0.000 2.504 77 K HA -0.032 4.288 4.320 -0.001 0.000 0.195 77 K C 1.804 178.278 176.600 -0.211 0.000 1.036 77 K CA 1.026 56.953 56.287 -0.598 0.000 0.984 77 K CB 0.289 32.411 32.500 -0.630 0.000 0.788 77 K HN 0.309 nan 8.250 nan 0.000 0.488 78 S N -1.757 113.873 115.700 -0.117 0.000 2.830 78 S HA 0.084 4.553 4.470 -0.001 0.000 0.249 78 S C 1.737 176.244 174.600 -0.155 0.000 1.084 78 S CA 0.109 58.261 58.200 -0.080 0.000 0.852 78 S CB 0.532 63.751 63.200 0.032 0.000 0.802 78 S HN 0.207 nan 8.310 nan 0.000 0.481 79 G N -0.396 108.253 108.800 -0.252 0.000 3.274 79 G HA2 0.518 4.478 3.960 -0.001 0.000 0.250 79 G HA3 0.518 4.478 3.960 -0.001 0.000 0.250 79 G C 0.954 175.487 174.900 -0.612 0.000 1.024 79 G CA 0.050 44.714 45.100 -0.725 0.000 0.840 79 G HN 1.348 nan 8.290 nan 0.000 0.522 80 G N -0.977 107.717 108.800 -0.178 0.000 2.279 80 G HA2 0.338 4.298 3.960 -0.001 0.000 0.223 80 G HA3 0.338 4.298 3.960 -0.001 0.000 0.223 80 G C 0.823 175.886 174.900 0.271 0.000 1.015 80 G CA 0.673 45.796 45.100 0.039 0.000 0.621 80 G HN 2.186 nan 8.290 nan 0.000 0.506 81 G N -0.850 108.051 108.800 0.169 0.000 2.592 81 G HA2 0.194 4.153 3.960 -0.001 0.000 0.685 81 G HA3 0.194 4.153 3.960 -0.001 0.000 0.685 81 G C -0.187 174.856 174.900 0.238 0.000 1.278 81 G CA 0.503 45.792 45.100 0.314 0.000 0.822 81 G HN 0.806 nan 8.290 nan 0.000 0.652 82 N N 0.336 119.179 118.700 0.239 0.000 2.362 82 N HA -0.053 4.687 4.740 -0.001 0.000 0.204 82 N C 1.532 177.137 175.510 0.159 0.000 1.166 82 N CA 0.643 53.781 53.050 0.146 0.000 0.831 82 N CB -0.079 38.456 38.487 0.080 0.000 1.008 82 N HN 0.754 nan 8.380 nan 0.000 0.472 83 H N -1.831 117.324 119.070 0.142 0.000 2.563 83 H HA 0.078 4.634 4.556 -0.001 0.000 0.264 83 H C 0.072 175.409 175.328 0.016 0.000 0.957 83 H CA -0.372 55.700 56.048 0.039 0.000 1.173 83 H CB -0.522 29.215 29.762 -0.042 0.000 1.420 83 H HN -0.032 nan 8.280 nan 0.000 0.551 84 F N 3.096 122.805 119.950 -0.402 0.000 2.506 84 F HA 0.268 4.794 4.527 -0.001 0.000 0.351 84 F C -1.584 174.172 175.800 -0.074 0.000 1.136 84 F CA -1.825 56.037 58.000 -0.230 0.000 1.298 84 F CB 0.333 39.204 39.000 -0.215 0.000 1.145 84 F HN 0.050 nan 8.300 nan 0.000 0.593 85 P HA 0.296 nan 4.420 nan 0.000 0.274 85 P C 0.624 177.991 177.300 0.111 0.000 1.246 85 P CA 0.555 63.716 63.100 0.101 0.000 0.795 85 P CB 0.908 32.654 31.700 0.078 0.000 1.006 86 G N 0.055 108.899 108.800 0.075 0.000 2.990 86 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.225 86 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.225 86 G C 0.327 175.264 174.900 0.062 0.000 1.304 86 G CA 0.444 45.582 45.100 0.062 0.000 0.816 86 G HN 0.677 nan 8.290 nan 0.000 0.528 87 T N 2.693 117.289 114.554 0.070 0.000 2.866 87 T HA 0.441 4.790 4.350 -0.001 0.000 0.293 87 T C 0.123 174.860 174.700 0.062 0.000 1.005 87 T CA 1.389 63.520 62.100 0.053 0.000 1.162 87 T CB 0.699 69.598 68.868 0.052 0.000 0.968 87 T HN 0.522 nan 8.240 nan 0.000 0.530 88 T N 4.084 118.685 114.554 0.080 0.000 2.934 88 T HA 0.426 4.775 4.350 -0.001 0.000 0.328 88 T C -0.201 174.584 174.700 0.142 0.000 1.068 88 T CA -0.687 61.490 62.100 0.127 0.000 1.018 88 T CB 0.897 69.912 68.868 0.244 0.000 1.009 88 T HN 0.478 nan 8.240 nan 0.000 0.471 89 S N 2.935 118.662 115.700 0.044 0.000 2.578 89 S HA 0.697 5.166 4.470 -0.001 0.000 0.301 89 S C -0.085 174.490 174.600 -0.042 0.000 1.091 89 S CA -0.921 57.278 58.200 -0.003 0.000 1.032 89 S CB 1.070 64.213 63.200 -0.096 0.000 1.064 89 S HN 0.481 nan 8.310 nan 0.000 0.508 90 L N 1.379 122.582 121.223 -0.033 0.000 2.375 90 L HA 0.504 4.843 4.340 -0.001 0.000 0.268 90 L C -0.112 176.715 176.870 -0.072 0.000 1.058 90 L CA -1.050 53.763 54.840 -0.045 0.000 0.803 90 L CB 0.701 42.761 42.059 0.003 0.000 1.212 90 L HN 0.480 nan 8.230 nan 0.000 0.451 91 D N 0.522 120.886 120.400 -0.060 0.000 2.344 91 D HA 0.134 4.773 4.640 -0.001 0.000 0.244 91 D C 0.954 177.199 176.300 -0.091 0.000 1.134 91 D CA 0.263 54.237 54.000 -0.043 0.000 0.930 91 D CB 1.608 42.385 40.800 -0.039 0.000 1.175 91 D HN 0.675 nan 8.370 nan 0.000 0.437 92 G N 0.708 109.374 108.800 -0.223 0.000 2.446 92 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.217 92 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.217 92 G C 1.393 176.139 174.900 -0.256 0.000 1.168 92 G CA 1.180 45.788 45.100 -0.821 0.000 0.771 92 G HN 0.533 nan 8.290 nan 0.000 0.551 93 A N 0.207 122.981 122.820 -0.077 0.000 1.972 93 A HA -0.012 4.307 4.320 -0.001 0.000 0.219 93 A C 2.530 180.108 177.584 -0.010 0.000 1.169 93 A CA 2.452 54.487 52.037 -0.002 0.000 0.635 93 A CB -0.799 18.204 19.000 0.005 0.000 0.810 93 A HN 0.329 nan 8.150 nan 0.000 0.446 94 T N -0.055 114.480 114.554 -0.032 0.000 2.737 94 T HA -0.102 4.248 4.350 -0.001 0.000 0.265 94 T C 1.827 176.527 174.700 0.000 0.000 1.038 94 T CA 1.407 63.495 62.100 -0.019 0.000 1.144 94 T CB -0.343 68.507 68.868 -0.031 0.000 0.866 94 T HN 0.317 nan 8.240 nan 0.000 0.434 95 L N 1.225 122.445 121.223 -0.005 0.000 2.056 95 L HA -0.020 4.319 4.340 -0.001 0.000 0.207 95 L C 2.457 179.369 176.870 0.070 0.000 1.078 95 L CA 1.825 56.691 54.840 0.044 0.000 0.749 95 L CB -1.348 40.744 42.059 0.055 0.000 0.901 95 L HN 0.158 nan 8.230 nan 0.000 0.433 96 T N -0.421 114.180 114.554 0.078 0.000 2.684 96 T HA -0.132 4.217 4.350 -0.001 0.000 0.267 96 T C 1.669 176.398 174.700 0.048 0.000 1.036 96 T CA 1.415 63.572 62.100 0.095 0.000 1.148 96 T CB -0.872 68.068 68.868 0.121 0.000 0.863 96 T HN 0.602 nan 8.240 nan 0.000 0.436 97 G N 0.728 109.546 108.800 0.031 0.000 2.422 97 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.218 97 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.218 97 G C 1.714 176.622 174.900 0.013 0.000 1.146 97 G CA 1.411 46.520 45.100 0.015 0.000 0.769 97 G HN 0.449 nan 8.290 nan 0.000 0.547 98 T N 0.803 115.372 114.554 0.024 0.000 2.708 98 T HA -0.102 4.248 4.350 -0.001 0.000 0.266 98 T C 2.563 177.280 174.700 0.028 0.000 1.037 98 T CA 1.238 63.355 62.100 0.028 0.000 1.146 98 T CB -0.246 68.649 68.868 0.044 0.000 0.865 98 T HN 0.067 nan 8.240 nan 0.000 0.435 99 V N 1.595 121.532 119.914 0.038 0.000 2.295 99 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 99 V C 2.663 178.755 176.094 -0.002 0.000 1.049 99 V CA 1.937 64.257 62.300 0.034 0.000 1.024 99 V CB -0.733 31.120 31.823 0.050 0.000 0.648 99 V HN 0.506 nan 8.190 nan 0.000 0.447 100 Q N -0.093 119.700 119.800 -0.011 0.000 2.061 100 Q HA -0.280 4.059 4.340 -0.001 0.000 0.204 100 Q C 1.942 177.908 176.000 -0.056 0.000 0.984 100 Q CA 2.301 58.078 55.803 -0.043 0.000 0.846 100 Q CB -0.187 28.532 28.738 -0.031 0.000 0.902 100 Q HN 0.626 nan 8.270 nan 0.000 0.421 101 D N 0.474 120.855 120.400 -0.033 0.000 2.117 101 D HA -0.146 4.493 4.640 -0.001 0.000 0.197 101 D C 1.952 178.224 176.300 -0.046 0.000 0.987 101 D CA 1.194 55.172 54.000 -0.035 0.000 0.829 101 D CB -0.230 40.560 40.800 -0.016 0.000 0.961 101 D HN 0.378 nan 8.370 nan 0.000 0.460 102 I N 0.634 121.188 120.570 -0.028 0.000 2.226 102 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 102 I C 2.377 178.460 176.117 -0.057 0.000 1.100 102 I CA 0.760 62.047 61.300 -0.021 0.000 1.374 102 I CB -0.138 37.874 38.000 0.020 0.000 1.057 102 I HN -0.031 nan 8.210 nan 0.000 0.413 103 I N 0.285 120.799 120.570 -0.093 0.000 2.226 103 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 103 I C 2.800 178.745 176.117 -0.287 0.000 1.100 103 I CA 1.216 62.384 61.300 -0.220 0.000 1.374 103 I CB -0.445 37.367 38.000 -0.314 0.000 1.057 103 I HN 0.214 nan 8.210 nan 0.000 0.413 104 R N 0.985 121.362 120.500 -0.205 0.000 2.083 104 R HA -0.206 4.134 4.340 -0.001 0.000 0.237 104 R C 2.174 178.385 176.300 -0.148 0.000 1.137 104 R CA 1.625 57.624 56.100 -0.168 0.000 0.951 104 R CB -0.086 30.150 30.300 -0.107 0.000 0.851 104 R HN 0.317 nan 8.270 nan 0.000 0.434 105 E N 0.665 120.773 120.200 -0.154 0.000 2.072 105 E HA -0.168 4.182 4.350 -0.001 0.000 0.191 105 E C 2.162 178.457 176.600 -0.508 0.000 0.985 105 E CA 0.996 57.254 56.400 -0.237 0.000 0.801 105 E CB -0.162 29.439 29.700 -0.165 0.000 0.750 105 E HN 0.429 nan 8.360 nan 0.000 0.452 106 L N 0.492 121.526 121.223 -0.314 0.000 2.083 106 L HA -0.156 4.184 4.340 -0.001 0.000 0.209 106 L C 2.558 179.458 176.870 0.050 0.000 1.083 106 L CA 1.071 55.812 54.840 -0.166 0.000 0.752 106 L CB -0.542 41.626 42.059 0.181 0.000 0.899 106 L HN 0.064 nan 8.230 nan 0.000 0.433 107 A N 0.122 122.998 122.820 0.093 0.000 1.933 107 A HA -0.240 4.079 4.320 -0.001 0.000 0.218 107 A C 2.432 180.073 177.584 0.095 0.000 1.175 107 A CA 1.660 53.809 52.037 0.187 0.000 0.628 107 A CB -0.560 18.453 19.000 0.022 0.000 0.814 107 A HN 0.359 nan 8.150 nan 0.000 0.444 108 R N -1.137 119.362 120.500 -0.002 0.000 2.096 108 R HA -0.191 4.148 4.340 -0.001 0.000 0.235 108 R C 1.856 178.264 176.300 0.180 0.000 1.127 108 R CA 1.705 57.837 56.100 0.053 0.000 0.968 108 R CB -0.404 29.909 30.300 0.021 0.000 0.861 108 R HN 0.615 nan 8.270 nan 0.000 0.440 109 H N -1.131 118.025 119.070 0.143 0.000 2.491 109 H HA 0.076 4.631 4.556 -0.001 0.000 0.290 109 H C 1.453 176.853 175.328 0.120 0.000 1.050 109 H CA 1.268 57.421 56.048 0.174 0.000 1.309 109 H CB 0.061 30.001 29.762 0.297 0.000 1.392 109 H HN 0.602 nan 8.280 nan 0.000 0.554 110 G N -0.888 108.043 108.800 0.219 0.000 2.184 110 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.206 110 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.206 110 G C 0.532 175.480 174.900 0.080 0.000 0.995 110 G CA 0.153 45.329 45.100 0.126 0.000 0.651 110 G HN 0.726 nan 8.290 nan 0.000 0.511 111 A N -0.075 122.816 122.820 0.119 0.000 2.386 111 A HA 0.754 5.073 4.320 -0.001 0.000 0.248 111 A C 1.252 178.752 177.584 -0.139 0.000 1.082 111 A CA 0.514 52.553 52.037 0.003 0.000 0.789 111 A CB 0.350 19.407 19.000 0.095 0.000 1.025 111 A HN 0.325 nan 8.150 nan 0.000 0.490 112 R N 0.090 120.331 120.500 -0.432 0.000 2.526 112 R HA 0.121 4.461 4.340 -0.001 0.000 0.346 112 R C -0.614 175.100 176.300 -0.978 0.000 0.926 112 R CA 0.168 55.800 56.100 -0.781 0.000 1.147 112 R CB 0.526 30.640 30.300 -0.311 0.000 1.629 112 R HN 0.788 nan 8.270 nan 0.000 0.516 113 R N 0.940 120.944 120.500 -0.826 0.000 2.435 113 R HA 0.450 4.790 4.340 -0.001 0.000 0.308 113 R C -1.242 174.660 176.300 -0.665 0.000 0.975 113 R CA -0.714 54.830 56.100 -0.926 0.000 0.867 113 R CB 2.020 31.510 30.300 -1.349 0.000 1.171 113 R HN -0.179 nan 8.270 nan 0.000 0.470 114 L N 2.908 123.957 121.223 -0.290 0.000 2.385 114 L HA 0.521 4.861 4.340 -0.001 0.000 0.273 114 L C -1.304 175.682 176.870 0.194 0.000 0.990 114 L CA -0.744 54.105 54.840 0.015 0.000 0.821 114 L CB 2.361 44.564 42.059 0.240 0.000 1.279 114 L HN 0.341 nan 8.230 nan 0.000 0.412 115 V N 6.400 126.410 119.914 0.161 0.000 2.357 115 V HA 0.419 4.538 4.120 -0.001 0.000 0.284 115 V C -0.164 176.021 176.094 0.152 0.000 1.018 115 V CA -0.433 61.988 62.300 0.202 0.000 0.841 115 V CB 1.399 33.333 31.823 0.186 0.000 0.991 115 V HN 0.595 nan 8.190 nan 0.000 0.437 116 L N 5.684 127.000 121.223 0.155 0.000 2.255 116 L HA 0.516 4.855 4.340 -0.001 0.000 0.289 116 L C 0.048 177.000 176.870 0.137 0.000 1.046 116 L CA 0.177 55.099 54.840 0.137 0.000 0.816 116 L CB 1.091 43.226 42.059 0.127 0.000 1.197 116 L HN 0.630 nan 8.230 nan 0.000 0.427 117 M N 5.387 125.071 119.600 0.141 0.000 2.055 117 M HA 0.250 4.729 4.480 -0.001 0.000 0.347 117 M C -0.414 175.999 176.300 0.188 0.000 1.123 117 M CA -0.139 55.260 55.300 0.166 0.000 1.035 117 M CB 0.472 33.171 32.600 0.164 0.000 1.484 117 M HN 0.573 nan 8.290 nan 0.000 0.428 118 N N 2.421 121.229 118.700 0.179 0.000 2.514 118 N HA 0.332 5.072 4.740 -0.001 0.000 0.277 118 N C 0.497 176.147 175.510 0.232 0.000 1.126 118 N CA 0.033 53.192 53.050 0.182 0.000 0.978 118 N CB 1.095 39.658 38.487 0.127 0.000 1.106 118 N HN 0.890 nan 8.380 nan 0.000 0.461 119 G N 1.036 110.004 108.800 0.280 0.000 3.274 119 G HA2 -0.016 3.944 3.960 -0.001 0.000 0.250 119 G HA3 -0.016 3.944 3.960 -0.001 0.000 0.250 119 G C -0.506 174.615 174.900 0.369 0.000 1.024 119 G CA 0.019 45.336 45.100 0.361 0.000 0.840 119 G HN 0.714 nan 8.290 nan 0.000 0.522 120 H N -0.667 118.526 119.070 0.205 0.000 2.970 120 H HA 0.346 4.902 4.556 -0.001 0.000 0.315 120 H C 0.605 176.057 175.328 0.207 0.000 0.992 120 H CA -1.332 54.846 56.048 0.216 0.000 1.363 120 H CB 0.555 30.433 29.762 0.194 0.000 1.532 120 H HN -0.017 nan 8.280 nan 0.000 0.514 121 Y N 3.775 124.005 120.300 -0.118 0.000 2.096 121 Y HA -0.334 4.215 4.550 -0.001 0.000 0.278 121 Y C 1.541 177.337 175.900 -0.173 0.000 1.192 121 Y CA 2.643 60.659 58.100 -0.139 0.000 1.143 121 Y CB 0.101 38.496 38.460 -0.109 0.000 0.963 121 Y HN 0.732 nan 8.280 nan 0.000 0.505 122 E N -0.082 119.879 120.200 -0.399 0.000 2.331 122 E HA -0.179 4.170 4.350 -0.001 0.000 0.199 122 E C 1.734 178.352 176.600 0.030 0.000 1.008 122 E CA 1.071 57.356 56.400 -0.193 0.000 0.843 122 E CB -0.271 29.413 29.700 -0.028 0.000 0.761 122 E HN 0.490 nan 8.360 nan 0.000 0.507 123 N N -0.232 118.487 118.700 0.030 0.000 2.270 123 N HA -0.053 4.687 4.740 -0.001 0.000 0.181 123 N C 1.454 177.013 175.510 0.081 0.000 1.016 123 N CA 0.740 53.914 53.050 0.205 0.000 0.870 123 N CB -0.194 38.436 38.487 0.238 0.000 0.979 123 N HN 0.010 nan 8.380 nan 0.000 0.431 124 S N 1.217 116.857 115.700 -0.101 0.000 2.412 124 S HA -0.210 4.259 4.470 -0.001 0.000 0.246 124 S C 1.817 176.297 174.600 -0.201 0.000 1.073 124 S CA 1.457 59.555 58.200 -0.170 0.000 1.186 124 S CB -0.220 62.790 63.200 -0.315 0.000 1.084 124 S HN 0.300 nan 8.310 nan 0.000 0.434 125 M N -0.222 119.157 119.600 -0.368 0.000 2.394 125 M HA 0.100 4.580 4.480 -0.001 0.000 0.264 125 M C 1.714 177.694 176.300 -0.533 0.000 1.073 125 M CA 1.096 56.102 55.300 -0.490 0.000 1.111 125 M CB -1.440 30.762 32.600 -0.663 0.000 1.401 125 M HN 0.298 nan 8.290 nan 0.000 0.448 126 F N -0.273 119.578 119.950 -0.166 0.000 2.416 126 F HA 0.025 4.551 4.527 -0.001 0.000 0.296 126 F C 2.239 178.000 175.800 -0.065 0.000 1.099 126 F CA 0.500 58.423 58.000 -0.128 0.000 1.427 126 F CB -0.541 38.369 39.000 -0.149 0.000 1.079 126 F HN 0.009 nan 8.300 nan 0.000 0.536 127 I N -0.771 119.845 120.570 0.077 0.000 2.353 127 I HA -0.210 3.960 4.170 -0.001 0.000 0.248 127 I C 2.236 178.357 176.117 0.008 0.000 1.119 127 I CA 0.684 62.019 61.300 0.059 0.000 1.417 127 I CB -0.351 37.683 38.000 0.057 0.000 1.078 127 I HN -0.077 nan 8.210 nan 0.000 0.421 128 V N 0.818 120.704 119.914 -0.047 0.000 2.343 128 V HA -0.283 3.837 4.120 -0.001 0.000 0.247 128 V C 2.489 178.548 176.094 -0.058 0.000 1.051 128 V CA 2.160 64.423 62.300 -0.062 0.000 1.036 128 V CB -0.528 31.231 31.823 -0.108 0.000 0.654 128 V HN 0.425 nan 8.190 nan 0.000 0.451 129 E N 0.736 120.893 120.200 -0.071 0.000 2.150 129 E HA -0.086 4.263 4.350 -0.001 0.000 0.193 129 E C 2.163 178.752 176.600 -0.019 0.000 0.985 129 E CA 1.401 57.771 56.400 -0.050 0.000 0.814 129 E CB -0.629 29.042 29.700 -0.047 0.000 0.752 129 E HN 0.472 nan 8.360 nan 0.000 0.466 130 G N 0.698 109.501 108.800 0.005 0.000 2.418 130 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.217 130 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.217 130 G C 1.658 176.542 174.900 -0.026 0.000 1.158 130 G CA 0.941 46.043 45.100 0.004 0.000 0.771 130 G HN 0.319 nan 8.290 nan 0.000 0.545 131 I N 0.654 121.211 120.570 -0.022 0.000 2.202 131 I HA -0.131 4.038 4.170 -0.001 0.000 0.242 131 I C 2.414 178.496 176.117 -0.057 0.000 1.091 131 I CA 1.580 62.859 61.300 -0.034 0.000 1.368 131 I CB -0.240 37.760 38.000 -0.000 0.000 1.058 131 I HN 0.150 nan 8.210 nan 0.000 0.410 132 D N 0.961 121.331 120.400 -0.051 0.000 2.117 132 D HA -0.163 4.476 4.640 -0.001 0.000 0.197 132 D C 2.279 178.530 176.300 -0.083 0.000 0.987 132 D CA 1.231 55.193 54.000 -0.062 0.000 0.829 132 D CB 0.024 40.791 40.800 -0.055 0.000 0.961 132 D HN 0.206 nan 8.370 nan 0.000 0.460 133 L N -0.055 121.126 121.223 -0.071 0.000 2.093 133 L HA -0.079 4.261 4.340 -0.001 0.000 0.208 133 L C 2.577 179.381 176.870 -0.110 0.000 1.085 133 L CA 1.025 55.819 54.840 -0.076 0.000 0.755 133 L CB -0.549 41.485 42.059 -0.043 0.000 0.904 133 L HN 0.092 nan 8.230 nan 0.000 0.435 134 A N 0.284 123.033 122.820 -0.118 0.000 1.898 134 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 134 A C 2.237 179.700 177.584 -0.202 0.000 1.181 134 A CA 1.241 53.180 52.037 -0.163 0.000 0.620 134 A CB -0.644 18.239 19.000 -0.196 0.000 0.819 134 A HN 0.345 nan 8.150 nan 0.000 0.442 135 L N -0.953 120.160 121.223 -0.182 0.000 2.141 135 L HA -0.157 4.182 4.340 -0.001 0.000 0.209 135 L C 2.765 179.509 176.870 -0.210 0.000 1.094 135 L CA 1.538 56.278 54.840 -0.167 0.000 0.763 135 L CB -0.482 41.519 42.059 -0.098 0.000 0.908 135 L HN 0.502 nan 8.230 nan 0.000 0.437 136 R N 0.676 121.024 120.500 -0.254 0.000 2.073 136 R HA -0.185 4.155 4.340 -0.001 0.000 0.234 136 R C 2.063 177.943 176.300 -0.701 0.000 1.134 136 R CA 1.617 57.452 56.100 -0.442 0.000 0.952 136 R CB -0.084 30.007 30.300 -0.348 0.000 0.850 136 R HN 0.380 nan 8.270 nan 0.000 0.433 137 E N 0.477 120.436 120.200 -0.402 0.000 2.077 137 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 137 E C 2.118 178.618 176.600 -0.167 0.000 0.989 137 E CA 1.378 57.634 56.400 -0.239 0.000 0.800 137 E CB -0.080 29.563 29.700 -0.095 0.000 0.746 137 E HN 0.378 nan 8.360 nan 0.000 0.452 138 L N 0.482 121.603 121.223 -0.170 0.000 2.083 138 L HA -0.191 4.148 4.340 -0.001 0.000 0.209 138 L C 2.587 179.419 176.870 -0.063 0.000 1.083 138 L CA 1.062 55.843 54.840 -0.097 0.000 0.752 138 L CB -0.355 41.638 42.059 -0.110 0.000 0.899 138 L HN 0.093 nan 8.230 nan 0.000 0.433 139 R N -0.943 119.474 120.500 -0.137 0.000 2.081 139 R HA -0.169 4.170 4.340 -0.001 0.000 0.235 139 R C 2.285 178.621 176.300 0.059 0.000 1.131 139 R CA 1.348 57.406 56.100 -0.070 0.000 0.960 139 R CB -0.369 29.849 30.300 -0.136 0.000 0.856 139 R HN 0.272 nan 8.270 nan 0.000 0.436 140 Y N 0.129 120.427 120.300 -0.004 0.000 2.333 140 Y HA -0.062 4.487 4.550 -0.001 0.000 0.290 140 Y C 2.147 178.046 175.900 -0.000 0.000 1.144 140 Y CA 0.464 58.562 58.100 -0.003 0.000 1.228 140 Y CB -0.560 37.895 38.460 -0.008 0.000 0.985 140 Y HN 0.084 nan 8.280 nan 0.000 0.542 141 A N -0.926 121.979 122.820 0.141 0.000 2.275 141 A HA 0.460 4.779 4.320 -0.001 0.000 0.212 141 A C 1.993 179.616 177.584 0.065 0.000 1.201 141 A CA 0.708 52.795 52.037 0.084 0.000 0.843 141 A CB -0.798 18.233 19.000 0.053 0.000 0.873 141 A HN 0.534 nan 8.150 nan 0.000 0.492 142 G N -0.792 108.049 108.800 0.069 0.000 2.132 142 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.234 142 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.234 142 G C -0.016 174.913 174.900 0.049 0.000 0.989 142 G CA 0.275 45.408 45.100 0.056 0.000 0.676 142 G HN 0.472 nan 8.290 nan 0.000 0.522 143 I N 0.214 120.811 120.570 0.045 0.000 2.339 143 I HA 0.394 4.564 4.170 -0.001 0.000 0.290 143 I C 0.878 177.028 176.117 0.054 0.000 0.994 143 I CA -0.420 60.914 61.300 0.056 0.000 1.191 143 I CB 1.716 39.757 38.000 0.067 0.000 1.343 143 I HN 0.105 nan 8.210 nan 0.000 0.458 144 Q N 3.262 123.101 119.800 0.065 0.000 2.093 144 Q HA 0.042 4.382 4.340 -0.001 0.000 0.217 144 Q C -0.213 175.838 176.000 0.084 0.000 0.785 144 Q CA -0.044 55.797 55.803 0.063 0.000 1.038 144 Q CB 0.815 29.578 28.738 0.042 0.000 1.190 144 Q HN 0.737 nan 8.270 nan 0.000 0.468 145 D N -0.485 119.977 120.400 0.103 0.000 2.424 145 D HA 0.009 4.649 4.640 -0.001 0.000 0.220 145 D C -0.258 176.112 176.300 0.117 0.000 1.150 145 D CA -0.393 53.662 54.000 0.092 0.000 0.831 145 D CB -0.254 40.581 40.800 0.057 0.000 0.981 145 D HN -0.032 nan 8.370 nan 0.000 0.500 146 F N 1.944 121.914 119.950 0.033 0.000 2.411 146 F HA 0.374 4.901 4.527 -0.001 0.000 0.355 146 F C 0.167 176.009 175.800 0.071 0.000 1.117 146 F CA -0.828 57.196 58.000 0.041 0.000 1.139 146 F CB 0.987 39.998 39.000 0.018 0.000 1.120 146 F HN -0.274 nan 8.300 nan 0.000 0.493 147 K N 5.681 126.146 120.400 0.109 0.000 2.292 147 K HA 0.688 5.007 4.320 -0.001 0.000 0.257 147 K C -1.961 174.840 176.600 0.336 0.000 0.940 147 K CA -0.698 55.739 56.287 0.250 0.000 0.811 147 K CB 1.633 34.288 32.500 0.258 0.000 1.120 147 K HN 0.492 nan 8.250 nan 0.000 0.428 148 V N 4.018 124.125 119.914 0.321 0.000 2.495 148 V HA 0.394 4.514 4.120 -0.001 0.000 0.298 148 V C -0.661 175.556 176.094 0.205 0.000 1.031 148 V CA -0.967 61.521 62.300 0.313 0.000 0.871 148 V CB 1.751 33.737 31.823 0.271 0.000 0.988 148 V HN 0.524 nan 8.190 nan 0.000 0.432 149 V N 5.275 125.325 119.914 0.226 0.000 2.384 149 V HA 0.501 4.621 4.120 -0.001 0.000 0.287 149 V C -0.257 175.920 176.094 0.139 0.000 1.020 149 V CA -0.524 61.850 62.300 0.124 0.000 0.850 149 V CB 1.878 33.755 31.823 0.090 0.000 0.987 149 V HN 0.628 nan 8.190 nan 0.000 0.436 150 V N 6.858 126.833 119.914 0.102 0.000 2.417 150 V HA 0.720 4.840 4.120 -0.001 0.000 0.291 150 V C -0.430 175.727 176.094 0.106 0.000 1.024 150 V CA -0.498 61.862 62.300 0.100 0.000 0.861 150 V CB 1.432 33.295 31.823 0.066 0.000 0.985 150 V HN 0.809 nan 8.190 nan 0.000 0.436 151 L N 2.402 123.706 121.223 0.135 0.000 2.540 151 L HA 0.850 5.190 4.340 -0.001 0.000 0.256 151 L C -0.565 176.404 176.870 0.166 0.000 1.001 151 L CA -0.510 54.435 54.840 0.176 0.000 0.843 151 L CB 2.222 44.471 42.059 0.316 0.000 1.436 151 L HN 0.304 nan 8.230 nan 0.000 0.410 152 S N 0.341 116.124 115.700 0.138 0.000 2.456 152 S HA 0.349 4.819 4.470 -0.001 0.000 0.316 152 S C 0.403 175.060 174.600 0.095 0.000 1.089 152 S CA -0.373 57.853 58.200 0.043 0.000 1.101 152 S CB 0.650 63.805 63.200 -0.075 0.000 0.995 152 S HN 0.810 nan 8.310 nan 0.000 0.468 153 Y N 2.201 122.607 120.300 0.177 0.000 2.241 153 Y HA -0.168 4.381 4.550 -0.001 0.000 0.286 153 Y C 1.986 178.040 175.900 0.256 0.000 1.166 153 Y CA 1.409 59.623 58.100 0.191 0.000 1.203 153 Y CB -0.976 37.571 38.460 0.145 0.000 0.977 153 Y HN 0.633 nan 8.280 nan 0.000 0.529 154 A N 0.951 123.561 122.820 -0.349 0.000 1.972 154 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 154 A C 1.746 179.066 177.584 -0.441 0.000 1.169 154 A CA 1.718 53.517 52.037 -0.397 0.000 0.635 154 A CB -0.844 17.594 19.000 -0.938 0.000 0.810 154 A HN 0.545 nan 8.150 nan 0.000 0.446 155 D N -0.937 119.266 120.400 -0.327 0.000 2.351 155 D HA -0.095 4.545 4.640 -0.001 0.000 0.216 155 D C 0.734 176.871 176.300 -0.272 0.000 0.968 155 D CA 0.806 54.581 54.000 -0.374 0.000 0.899 155 D CB -0.315 40.299 40.800 -0.309 0.000 0.907 155 D HN 0.541 nan 8.370 nan 0.000 0.514 156 F N 0.040 119.945 119.950 -0.075 0.000 2.797 156 F HA 0.059 4.585 4.527 -0.001 0.000 0.302 156 F C 1.003 176.847 175.800 0.074 0.000 1.130 156 F CA 0.041 58.053 58.000 0.020 0.000 1.387 156 F CB 0.436 39.480 39.000 0.073 0.000 1.107 156 F HN -0.294 nan 8.300 nan 0.000 0.577 157 V N 0.991 121.036 119.914 0.217 0.000 2.218 157 V HA 0.364 4.483 4.120 -0.001 0.000 0.261 157 V C 0.632 176.864 176.094 0.229 0.000 1.142 157 V CA 0.228 62.708 62.300 0.301 0.000 0.965 157 V CB 0.083 32.250 31.823 0.573 0.000 1.190 157 V HN 0.278 nan 8.190 nan 0.000 0.478 158 K N 1.978 122.456 120.400 0.131 0.000 2.464 158 K HA 0.181 4.500 4.320 -0.001 0.000 0.206 158 K C 0.644 177.286 176.600 0.070 0.000 1.186 158 K CA 0.163 56.502 56.287 0.088 0.000 0.990 158 K CB 0.174 32.682 32.500 0.014 0.000 1.003 158 K HN 0.571 nan 8.250 nan 0.000 0.562 159 D N 1.590 122.036 120.400 0.077 0.000 2.502 159 D HA 0.050 4.689 4.640 -0.001 0.000 0.249 159 D C -1.732 174.597 176.300 0.049 0.000 1.188 159 D CA -1.918 52.117 54.000 0.059 0.000 0.890 159 D CB 1.532 42.371 40.800 0.066 0.000 1.140 159 D HN 0.060 nan 8.370 nan 0.000 0.505 160 P HA -0.165 nan 4.420 nan 0.000 0.216 160 P C 0.938 178.256 177.300 0.031 0.000 1.150 160 P CA 1.863 64.980 63.100 0.028 0.000 0.843 160 P CB 0.131 31.848 31.700 0.029 0.000 0.787 161 A N -0.934 121.906 122.820 0.034 0.000 1.972 161 A HA -0.138 4.182 4.320 -0.001 0.000 0.219 161 A C 2.256 179.863 177.584 0.038 0.000 1.169 161 A CA 1.692 53.749 52.037 0.033 0.000 0.635 161 A CB -1.545 17.473 19.000 0.031 0.000 0.810 161 A HN 0.056 nan 8.150 nan 0.000 0.446 162 V N 0.395 120.339 119.914 0.049 0.000 2.346 162 V HA -0.162 3.957 4.120 -0.001 0.000 0.244 162 V C 2.377 178.511 176.094 0.066 0.000 1.037 162 V CA 1.335 63.672 62.300 0.062 0.000 1.029 162 V CB -0.605 31.273 31.823 0.092 0.000 0.663 162 V HN 0.483 nan 8.190 nan 0.000 0.454 163 I N 0.430 121.031 120.570 0.052 0.000 2.264 163 I HA -0.311 3.858 4.170 -0.001 0.000 0.248 163 I C 2.542 178.719 176.117 0.099 0.000 1.111 163 I CA 1.879 63.195 61.300 0.026 0.000 1.382 163 I CB -1.202 36.713 38.000 -0.142 0.000 1.060 163 I HN 0.499 nan 8.210 nan 0.000 0.418 164 Q N 0.778 120.617 119.800 0.064 0.000 2.050 164 Q HA -0.266 4.073 4.340 -0.001 0.000 0.202 164 Q C 2.311 178.344 176.000 0.055 0.000 0.980 164 Q CA 1.839 57.683 55.803 0.068 0.000 0.840 164 Q CB -0.112 28.653 28.738 0.045 0.000 0.898 164 Q HN 0.526 nan 8.270 nan 0.000 0.424 165 Q N -0.309 119.510 119.800 0.032 0.000 2.224 165 Q HA -0.104 4.236 4.340 -0.001 0.000 0.203 165 Q C 1.941 177.919 176.000 -0.037 0.000 0.970 165 Q CA 0.854 56.659 55.803 0.003 0.000 0.865 165 Q CB 0.134 28.873 28.738 0.002 0.000 0.922 165 Q HN 0.471 nan 8.270 nan 0.000 0.445 166 L N -1.108 120.089 121.223 -0.043 0.000 2.162 166 L HA -0.031 4.308 4.340 -0.001 0.000 0.205 166 L C 0.226 176.827 176.870 -0.448 0.000 1.086 166 L CA 0.541 55.244 54.840 -0.229 0.000 0.778 166 L CB 0.229 42.179 42.059 -0.181 0.000 0.928 166 L HN 0.171 nan 8.230 nan 0.000 0.446 167 Y N -0.269 120.034 120.300 0.005 0.000 2.658 167 Y HA 0.265 4.814 4.550 -0.001 0.000 0.362 167 Y C -1.658 174.258 175.900 0.026 0.000 1.017 167 Y CA -2.335 55.786 58.100 0.035 0.000 1.134 167 Y CB 0.046 38.568 38.460 0.103 0.000 1.144 167 Y HN -0.043 nan 8.280 nan 0.000 0.655 168 P HA -0.116 nan 4.420 nan 0.000 0.236 168 P C 0.016 177.355 177.300 0.065 0.000 1.172 168 P CA 1.196 64.331 63.100 0.059 0.000 0.759 168 P CB 0.456 32.167 31.700 0.018 0.000 0.843 169 E N -0.609 119.646 120.200 0.091 0.000 2.498 169 E HA 0.416 4.766 4.350 -0.001 0.000 0.203 169 E C 0.916 177.566 176.600 0.083 0.000 1.013 169 E CA 0.209 56.651 56.400 0.071 0.000 0.927 169 E CB 0.122 29.857 29.700 0.058 0.000 1.012 169 E HN 0.214 nan 8.360 nan 0.000 0.482 170 G N 0.917 109.796 108.800 0.132 0.000 2.640 170 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.686 170 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.686 170 G C -1.437 173.545 174.900 0.137 0.000 1.229 170 G CA -1.112 44.055 45.100 0.111 0.000 0.796 170 G HN 0.063 nan 8.290 nan 0.000 0.654 171 F N 2.563 122.426 119.950 -0.145 0.000 2.405 171 F HA 0.648 5.174 4.527 -0.001 0.000 0.355 171 F C 1.307 176.907 175.800 -0.335 0.000 1.121 171 F CA -1.591 56.156 58.000 -0.422 0.000 1.112 171 F CB 1.041 39.746 39.000 -0.492 0.000 1.126 171 F HN 0.355 nan 8.300 nan 0.000 0.481 172 L N 5.333 126.042 121.223 -0.858 0.000 2.591 172 L HA 0.362 4.702 4.340 -0.001 0.000 0.228 172 L C 0.980 177.306 176.870 -0.907 0.000 1.133 172 L CA 0.463 54.902 54.840 -0.669 0.000 0.880 172 L CB -1.051 40.766 42.059 -0.404 0.000 1.033 172 L HN 0.908 nan 8.230 nan 0.000 0.450 173 G N -1.717 105.950 108.800 -1.888 0.000 2.497 173 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.686 173 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.686 173 G C -0.753 173.519 174.900 -1.045 0.000 1.288 173 G CA -0.590 43.718 45.100 -1.320 0.000 0.899 173 G HN 0.121 nan 8.290 nan 0.000 0.608 174 W N -0.387 120.754 121.300 -0.266 0.000 3.003 174 W HA 0.244 4.903 4.660 -0.001 0.000 0.257 174 W C 1.803 178.231 176.519 -0.151 0.000 1.308 174 W CA 0.726 58.016 57.345 -0.091 0.000 1.529 174 W CB 0.312 29.746 29.460 -0.045 0.000 1.115 174 W HN 0.543 nan 8.180 nan 0.000 0.659 175 D N 0.732 121.134 120.400 0.004 0.000 2.309 175 D HA -0.095 4.544 4.640 -0.001 0.000 0.212 175 D C 1.704 178.010 176.300 0.010 0.000 0.968 175 D CA 1.176 55.153 54.000 -0.038 0.000 0.882 175 D CB -0.264 40.510 40.800 -0.044 0.000 0.918 175 D HN 0.358 nan 8.370 nan 0.000 0.503 176 I N -3.067 117.503 120.570 0.000 0.000 3.936 176 I HA 0.265 4.434 4.170 -0.001 0.000 0.330 176 I C 0.906 177.082 176.117 0.098 0.000 1.509 176 I CA -0.165 61.173 61.300 0.063 0.000 1.126 176 I CB 0.527 38.539 38.000 0.020 0.000 1.115 176 I HN -0.353 nan 8.210 nan 0.000 0.424 177 E N 1.265 121.536 120.200 0.119 0.000 2.511 177 E HA -0.096 4.254 4.350 -0.001 0.000 0.196 177 E C 0.117 176.868 176.600 0.251 0.000 1.066 177 E CA 0.250 56.769 56.400 0.198 0.000 0.871 177 E CB -0.396 29.459 29.700 0.257 0.000 0.863 177 E HN 0.589 nan 8.360 nan 0.000 0.520 178 H N 0.573 119.724 119.070 0.134 0.000 3.226 178 H HA 0.121 4.676 4.556 -0.001 0.000 0.260 178 H C 1.164 176.567 175.328 0.125 0.000 0.967 178 H CA 0.989 57.100 56.048 0.104 0.000 1.435 178 H CB -0.459 29.314 29.762 0.017 0.000 1.533 178 H HN 0.266 nan 8.280 nan 0.000 0.525 179 G N 3.165 111.870 108.800 -0.158 0.000 2.153 179 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.252 179 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.252 179 G C 0.734 175.740 174.900 0.177 0.000 0.994 179 G CA 0.480 45.564 45.100 -0.027 0.000 0.698 179 G HN 1.038 nan 8.290 nan 0.000 0.521 180 G N -1.215 107.700 108.800 0.192 0.000 2.630 180 G HA2 0.541 4.500 3.960 -0.001 0.000 0.223 180 G HA3 0.541 4.500 3.960 -0.001 0.000 0.223 180 G C 1.334 176.355 174.900 0.201 0.000 1.434 180 G CA 0.540 45.746 45.100 0.177 0.000 1.057 180 G HN 0.667 nan 8.290 nan 0.000 0.570 181 V N -0.360 119.665 119.914 0.186 0.000 2.287 181 V HA -0.154 3.965 4.120 -0.001 0.000 0.248 181 V C 2.323 178.518 176.094 0.169 0.000 1.053 181 V CA 2.196 64.565 62.300 0.115 0.000 1.027 181 V CB -0.859 30.971 31.823 0.011 0.000 0.646 181 V HN 0.508 nan 8.190 nan 0.000 0.447 182 F N 0.976 121.035 119.950 0.182 0.000 2.026 182 F HA -0.223 4.304 4.527 -0.001 0.000 0.296 182 F C 2.545 178.493 175.800 0.248 0.000 1.133 182 F CA 2.410 60.558 58.000 0.246 0.000 1.188 182 F CB -0.255 38.990 39.000 0.408 0.000 0.968 182 F HN 0.155 nan 8.300 nan 0.000 0.476 183 E N -0.886 119.634 120.200 0.534 0.000 2.072 183 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 183 E C 2.093 178.814 176.600 0.201 0.000 0.985 183 E CA 1.742 58.376 56.400 0.390 0.000 0.801 183 E CB -0.284 29.674 29.700 0.430 0.000 0.750 183 E HN 0.402 nan 8.360 nan 0.000 0.452 184 T N 0.452 115.128 114.554 0.202 0.000 2.788 184 T HA -0.122 4.227 4.350 -0.001 0.000 0.268 184 T C 2.097 176.842 174.700 0.076 0.000 1.044 184 T CA 1.275 63.475 62.100 0.166 0.000 1.139 184 T CB -0.152 68.849 68.868 0.223 0.000 0.867 184 T HN 0.032 nan 8.240 nan 0.000 0.454 185 S N 1.165 116.877 115.700 0.020 0.000 2.382 185 S HA 0.069 4.539 4.470 -0.001 0.000 0.228 185 S C 2.008 176.569 174.600 -0.065 0.000 1.027 185 S CA 0.724 58.896 58.200 -0.047 0.000 0.991 185 S CB -0.413 62.721 63.200 -0.110 0.000 0.823 185 S HN 0.340 nan 8.310 nan 0.000 0.469 186 L N 0.791 121.964 121.223 -0.082 0.000 2.046 186 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 186 L C 2.530 179.395 176.870 -0.009 0.000 1.077 186 L CA 0.946 55.739 54.840 -0.078 0.000 0.747 186 L CB -0.371 41.640 42.059 -0.080 0.000 0.896 186 L HN 0.332 nan 8.230 nan 0.000 0.432 187 M N -0.706 118.920 119.600 0.043 0.000 2.213 187 M HA -0.181 4.298 4.480 -0.001 0.000 0.263 187 M C 2.292 178.628 176.300 0.061 0.000 1.062 187 M CA 1.626 56.980 55.300 0.088 0.000 1.105 187 M CB -0.827 31.824 32.600 0.084 0.000 1.385 187 M HN 0.268 nan 8.290 nan 0.000 0.417 188 L N -0.623 120.618 121.223 0.030 0.000 2.141 188 L HA -0.133 4.207 4.340 -0.001 0.000 0.209 188 L C 2.544 179.402 176.870 -0.020 0.000 1.094 188 L CA 0.957 55.804 54.840 0.012 0.000 0.763 188 L CB -0.694 41.367 42.059 0.004 0.000 0.908 188 L HN 0.244 nan 8.230 nan 0.000 0.437 189 A N -0.692 122.104 122.820 -0.041 0.000 1.984 189 A HA 0.067 4.387 4.320 -0.001 0.000 0.214 189 A C 2.104 179.620 177.584 -0.113 0.000 1.173 189 A CA 0.736 52.731 52.037 -0.070 0.000 0.673 189 A CB -0.076 18.879 19.000 -0.075 0.000 0.830 189 A HN 0.331 nan 8.150 nan 0.000 0.453 190 L N -3.164 117.982 121.223 -0.128 0.000 2.362 190 L HA 0.173 4.512 4.340 -0.001 0.000 0.204 190 L C 0.187 176.717 176.870 -0.566 0.000 1.060 190 L CA 0.573 55.224 54.840 -0.314 0.000 0.827 190 L CB 0.239 42.156 42.059 -0.238 0.000 1.027 190 L HN 0.383 nan 8.230 nan 0.000 0.474 191 Y N -1.095 119.186 120.300 -0.031 0.000 2.470 191 Y HA 0.280 4.830 4.550 -0.001 0.000 0.352 191 Y C -1.862 174.025 175.900 -0.022 0.000 0.967 191 Y CA -1.920 56.163 58.100 -0.029 0.000 1.121 191 Y CB 0.162 38.600 38.460 -0.036 0.000 1.149 191 Y HN -0.071 nan 8.280 nan 0.000 0.641 192 P HA -0.218 nan 4.420 nan 0.000 0.217 192 P C 1.063 178.396 177.300 0.054 0.000 1.158 192 P CA 1.836 64.960 63.100 0.039 0.000 0.887 192 P CB 0.414 32.117 31.700 0.004 0.000 0.792 193 D N -1.352 119.085 120.400 0.061 0.000 2.378 193 D HA -0.041 4.598 4.640 -0.001 0.000 0.222 193 D C 1.253 177.583 176.300 0.050 0.000 0.980 193 D CA 0.809 54.840 54.000 0.052 0.000 0.907 193 D CB -0.145 40.684 40.800 0.049 0.000 0.899 193 D HN 0.284 nan 8.370 nan 0.000 0.527 194 L N 0.162 121.424 121.223 0.065 0.000 2.818 194 L HA 0.196 4.536 4.340 -0.001 0.000 0.243 194 L C -0.212 176.669 176.870 0.019 0.000 1.185 194 L CA -0.126 54.729 54.840 0.025 0.000 0.988 194 L CB 0.908 42.965 42.059 -0.004 0.000 1.292 194 L HN -0.282 nan 8.230 nan 0.000 0.519 195 V N -1.050 118.892 119.914 0.046 0.000 2.925 195 V HA 0.426 4.545 4.120 -0.001 0.000 0.311 195 V C -1.384 174.758 176.094 0.078 0.000 1.104 195 V CA -0.585 61.754 62.300 0.066 0.000 0.954 195 V CB 2.743 34.620 31.823 0.089 0.000 1.022 195 V HN -0.021 nan 8.190 nan 0.000 0.427 196 D N 1.990 122.461 120.400 0.117 0.000 2.381 196 D HA 0.352 4.991 4.640 -0.001 0.000 0.245 196 D C 0.758 177.134 176.300 0.127 0.000 1.297 196 D CA -0.354 53.706 54.000 0.101 0.000 0.931 196 D CB 0.915 41.766 40.800 0.085 0.000 1.334 196 D HN 0.371 nan 8.370 nan 0.000 0.535 197 L N 1.281 122.554 121.223 0.083 0.000 2.189 197 L HA -0.138 4.201 4.340 -0.001 0.000 0.214 197 L C 1.266 178.140 176.870 0.007 0.000 1.097 197 L CA 0.967 55.820 54.840 0.022 0.000 0.764 197 L CB -0.105 41.949 42.059 -0.009 0.000 0.900 197 L HN 0.443 nan 8.230 nan 0.000 0.436 198 D N 0.213 120.632 120.400 0.031 0.000 2.218 198 D HA -0.158 4.482 4.640 -0.001 0.000 0.204 198 D C 2.051 178.377 176.300 0.045 0.000 0.976 198 D CA 1.076 55.093 54.000 0.028 0.000 0.853 198 D CB -0.057 40.763 40.800 0.032 0.000 0.939 198 D HN 0.419 nan 8.370 nan 0.000 0.481 199 R N 0.333 120.884 120.500 0.085 0.000 2.297 199 R HA 0.109 4.448 4.340 -0.001 0.000 0.197 199 R C 0.475 176.847 176.300 0.120 0.000 0.943 199 R CA -0.134 56.045 56.100 0.132 0.000 1.038 199 R CB 0.497 30.911 30.300 0.190 0.000 0.957 199 R HN -0.033 nan 8.270 nan 0.000 0.484 200 V N 2.123 122.043 119.914 0.010 0.000 2.617 200 V HA -0.046 4.073 4.120 -0.001 0.000 0.304 200 V C 0.453 176.497 176.094 -0.084 0.000 1.040 200 V CA 0.391 62.607 62.300 -0.141 0.000 1.149 200 V CB 1.348 32.987 31.823 -0.307 0.000 0.914 200 V HN -0.061 nan 8.190 nan 0.000 0.487 201 V N 4.459 124.321 119.914 -0.087 0.000 2.304 201 V HA 0.152 4.271 4.120 -0.001 0.000 0.269 201 V C 0.419 176.466 176.094 -0.079 0.000 1.036 201 V CA -0.403 61.865 62.300 -0.053 0.000 0.840 201 V CB 1.161 32.950 31.823 -0.056 0.000 1.036 201 V HN 0.948 nan 8.190 nan 0.000 0.466 202 D N 4.307 124.653 120.400 -0.090 0.000 2.662 202 D HA 0.083 4.722 4.640 -0.001 0.000 0.228 202 D C 0.512 176.753 176.300 -0.098 0.000 1.093 202 D CA -0.091 53.827 54.000 -0.136 0.000 1.075 202 D CB -0.273 40.472 40.800 -0.091 0.000 1.122 202 D HN 0.807 nan 8.370 nan 0.000 0.475 203 H N -0.264 118.780 119.070 -0.044 0.000 2.495 203 H HA 0.626 5.181 4.556 -0.001 0.000 0.350 203 H C -2.350 172.956 175.328 -0.036 0.000 1.202 203 H CA -2.125 53.900 56.048 -0.037 0.000 1.322 203 H CB -0.181 29.560 29.762 -0.035 0.000 1.544 203 H HN -0.010 nan 8.280 nan 0.000 0.565 204 P HA 0.178 nan 4.420 nan 0.000 0.274 204 P C -2.605 174.781 177.300 0.143 0.000 1.237 204 P CA -1.396 61.744 63.100 0.067 0.000 0.793 204 P CB 0.084 31.803 31.700 0.032 0.000 0.977 205 P HA 0.042 nan 4.420 nan 0.000 0.264 205 P C -0.246 177.053 177.300 -0.001 0.000 1.183 205 P CA 0.433 63.548 63.100 0.026 0.000 0.763 205 P CB 0.076 31.751 31.700 -0.042 0.000 0.807 206 A N 3.005 125.823 122.820 -0.003 0.000 2.425 206 A HA 0.529 4.848 4.320 -0.001 0.000 0.249 206 A C 0.445 177.838 177.584 -0.319 0.000 1.084 206 A CA 0.262 52.179 52.037 -0.200 0.000 0.781 206 A CB -0.281 18.625 19.000 -0.156 0.000 1.019 206 A HN 0.597 nan 8.150 nan 0.000 0.490 207 T N -0.661 113.561 114.554 -0.553 0.000 2.900 207 T HA 0.789 5.138 4.350 -0.001 0.000 0.295 207 T C -0.727 173.553 174.700 -0.701 0.000 1.044 207 T CA -0.511 61.337 62.100 -0.420 0.000 0.995 207 T CB 0.957 69.697 68.868 -0.214 0.000 1.072 207 T HN 0.390 nan 8.240 nan 0.000 0.473 208 F N 0.897 120.790 119.950 -0.095 0.000 2.629 208 F HA 0.715 5.242 4.527 -0.001 0.000 0.316 208 F C -2.042 173.644 175.800 -0.189 0.000 1.081 208 F CA -1.988 55.924 58.000 -0.146 0.000 0.954 208 F CB 1.117 40.024 39.000 -0.155 0.000 1.337 208 F HN 0.532 nan 8.300 nan 0.000 0.474 209 P HA 0.228 nan 4.420 nan 0.000 0.276 209 P C -2.479 174.656 177.300 -0.276 0.000 1.261 209 P CA -1.386 61.562 63.100 -0.252 0.000 0.800 209 P CB 0.435 31.818 31.700 -0.529 0.000 1.066 210 P HA 0.051 nan 4.420 nan 0.000 0.269 210 P C -0.882 176.471 177.300 0.088 0.000 1.601 210 P CA 0.373 63.473 63.100 -0.001 0.000 0.831 210 P CB -0.890 30.855 31.700 0.075 0.000 1.688 211 Y N -3.066 117.243 120.300 0.016 0.000 2.725 211 Y HA 0.696 5.246 4.550 -0.001 0.000 0.333 211 Y C -1.485 174.392 175.900 -0.038 0.000 1.242 211 Y CA -1.656 56.444 58.100 0.000 0.000 1.059 211 Y CB 0.232 38.697 38.460 0.008 0.000 1.306 211 Y HN -0.317 nan 8.280 nan 0.000 0.454 212 D N 0.288 120.802 120.400 0.191 0.000 2.457 212 D HA 0.710 5.350 4.640 -0.001 0.000 0.240 212 D C -1.430 174.853 176.300 -0.028 0.000 1.041 212 D CA -0.475 53.504 54.000 -0.036 0.000 0.861 212 D CB 2.613 43.357 40.800 -0.093 0.000 1.394 212 D HN 0.566 nan 8.370 nan 0.000 0.473 213 V N 2.226 121.965 119.914 -0.293 0.000 2.604 213 V HA 0.589 4.708 4.120 -0.001 0.000 0.305 213 V C -1.104 174.652 176.094 -0.563 0.000 1.043 213 V CA -0.666 61.501 62.300 -0.222 0.000 0.888 213 V CB 1.210 33.010 31.823 -0.039 0.000 0.995 213 V HN 0.429 nan 8.190 nan 0.000 0.429 214 F N 2.792 122.775 119.950 0.055 0.000 2.569 214 F HA 0.667 5.193 4.527 -0.001 0.000 0.312 214 F C -1.907 173.910 175.800 0.027 0.000 1.109 214 F CA -2.074 55.949 58.000 0.039 0.000 0.919 214 F CB 1.193 40.220 39.000 0.045 0.000 1.211 214 F HN 0.354 nan 8.300 nan 0.000 0.446 215 P HA 0.127 nan 4.420 nan 0.000 0.266 215 P C -0.641 176.695 177.300 0.060 0.000 1.195 215 P CA -0.369 62.831 63.100 0.166 0.000 0.768 215 P CB 0.663 32.413 31.700 0.083 0.000 0.838 216 V N 2.406 122.358 119.914 0.064 0.000 2.617 216 V HA -0.035 4.084 4.120 -0.001 0.000 0.304 216 V C 0.063 176.059 176.094 -0.164 0.000 1.040 216 V CA 0.149 62.398 62.300 -0.085 0.000 1.149 216 V CB 0.282 32.112 31.823 0.013 0.000 0.914 216 V HN 0.559 nan 8.190 nan 0.000 0.487 217 D N 7.897 128.196 120.400 -0.168 0.000 2.347 217 D HA 0.398 5.037 4.640 -0.001 0.000 0.235 217 D C -1.654 174.505 176.300 -0.235 0.000 1.149 217 D CA -2.235 51.666 54.000 -0.164 0.000 0.850 217 D CB 1.923 42.674 40.800 -0.081 0.000 1.061 217 D HN 0.344 nan 8.370 nan 0.000 0.487 218 P HA -0.111 nan 4.420 nan 0.000 0.219 218 P C 0.900 178.146 177.300 -0.091 0.000 1.146 218 P CA 1.092 63.967 63.100 -0.375 0.000 0.808 218 P CB 0.215 31.714 31.700 -0.335 0.000 0.779 219 A N -0.094 122.681 122.820 -0.074 0.000 2.121 219 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 219 A C 1.918 179.499 177.584 -0.006 0.000 1.154 219 A CA 1.038 53.057 52.037 -0.030 0.000 0.679 219 A CB -0.809 18.171 19.000 -0.033 0.000 0.795 219 A HN 0.186 nan 8.150 nan 0.000 0.458 220 R N -0.567 119.947 120.500 0.023 0.000 2.317 220 R HA 0.093 4.433 4.340 -0.001 0.000 0.208 220 R C -0.477 175.917 176.300 0.157 0.000 0.914 220 R CA 0.352 56.496 56.100 0.073 0.000 1.060 220 R CB 0.041 30.420 30.300 0.132 0.000 1.015 220 R HN 0.270 nan 8.270 nan 0.000 0.498 221 T N 2.378 117.034 114.554 0.171 0.000 2.807 221 T HA 0.307 4.656 4.350 -0.001 0.000 0.279 221 T C -2.562 172.220 174.700 0.137 0.000 0.993 221 T CA -1.694 60.555 62.100 0.248 0.000 0.970 221 T CB 2.304 71.441 68.868 0.448 0.000 0.950 221 T HN -0.174 nan 8.240 nan 0.000 0.441 222 P HA 0.094 nan 4.420 nan 0.000 0.263 222 P C 0.685 178.005 177.300 0.034 0.000 1.175 222 P CA -0.016 62.992 63.100 -0.153 0.000 0.761 222 P CB 0.379 31.749 31.700 -0.550 0.000 0.794 223 A N 6.395 129.229 122.820 0.024 0.000 1.940 223 A HA -0.192 4.128 4.320 -0.001 0.000 0.221 223 A C -0.337 177.403 177.584 0.261 0.000 1.190 223 A CA 1.971 54.088 52.037 0.132 0.000 0.647 223 A CB -2.442 16.606 19.000 0.080 0.000 0.821 223 A HN 0.527 nan 8.150 nan 0.000 0.457 224 P HA 0.115 nan 4.420 nan 0.000 0.226 224 P C 1.080 178.530 177.300 0.250 0.000 1.153 224 P CA 1.557 64.723 63.100 0.111 0.000 0.777 224 P CB -0.001 31.585 31.700 -0.189 0.000 0.794 225 G N -1.798 107.130 108.800 0.212 0.000 2.232 225 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.226 225 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.226 225 G C 0.469 175.385 174.900 0.026 0.000 0.996 225 G CA 0.255 45.299 45.100 -0.093 0.000 0.626 225 G HN 0.514 nan 8.290 nan 0.000 0.509 226 T N -0.471 114.168 114.554 0.143 0.000 2.882 226 T HA 0.693 5.043 4.350 -0.001 0.000 0.287 226 T C 1.418 176.300 174.700 0.304 0.000 1.014 226 T CA -0.168 62.063 62.100 0.218 0.000 1.049 226 T CB 1.782 70.818 68.868 0.280 0.000 1.001 226 T HN 0.253 nan 8.240 nan 0.000 0.525 227 L N 0.762 122.160 121.223 0.292 0.000 2.590 227 L HA 0.263 4.602 4.340 -0.001 0.000 0.227 227 L C 0.950 177.988 176.870 0.280 0.000 1.099 227 L CA -0.143 54.867 54.840 0.285 0.000 0.872 227 L CB -0.002 42.213 42.059 0.260 0.000 1.088 227 L HN 0.975 nan 8.230 nan 0.000 0.479 228 S N -2.462 113.360 115.700 0.203 0.000 2.588 228 S HA 0.321 4.790 4.470 -0.001 0.000 0.269 228 S C -0.688 173.809 174.600 -0.171 0.000 1.157 228 S CA -0.675 57.529 58.200 0.008 0.000 0.824 228 S CB 1.958 65.173 63.200 0.026 0.000 1.126 228 S HN -0.074 nan 8.310 nan 0.000 0.464 229 S N 0.138 115.663 115.700 -0.292 0.000 2.545 229 S HA 0.592 5.062 4.470 -0.001 0.000 0.275 229 S C 0.756 175.272 174.600 -0.140 0.000 1.299 229 S CA -0.082 57.945 58.200 -0.288 0.000 1.048 229 S CB 0.596 63.618 63.200 -0.296 0.000 0.938 229 S HN 1.506 nan 8.310 nan 0.000 0.496 230 A N 4.566 127.283 122.820 -0.173 0.000 2.460 230 A HA 0.276 4.596 4.320 -0.001 0.000 0.258 230 A C 1.693 179.185 177.584 -0.153 0.000 1.300 230 A CA -0.210 51.751 52.037 -0.127 0.000 0.913 230 A CB -0.278 18.644 19.000 -0.130 0.000 1.031 230 A HN 0.938 nan 8.150 nan 0.000 0.512 231 K N 0.542 120.851 120.400 -0.152 0.000 2.074 231 K HA -0.181 4.139 4.320 -0.001 0.000 0.209 231 K C 1.651 178.199 176.600 -0.087 0.000 1.048 231 K CA 2.047 58.262 56.287 -0.121 0.000 0.926 231 K CB -0.172 32.266 32.500 -0.104 0.000 0.713 231 K HN 0.550 nan 8.250 nan 0.000 0.444 232 T N -1.635 112.872 114.554 -0.078 0.000 3.148 232 T HA 0.307 4.657 4.350 -0.001 0.000 0.253 232 T C 0.541 175.189 174.700 -0.086 0.000 1.134 232 T CA 0.020 62.075 62.100 -0.075 0.000 1.051 232 T CB 0.058 68.882 68.868 -0.073 0.000 0.959 232 T HN 0.252 nan 8.240 nan 0.000 0.525 233 A N 1.803 124.577 122.820 -0.077 0.000 2.466 233 A HA 0.592 4.912 4.320 -0.001 0.000 0.238 233 A C 0.651 178.200 177.584 -0.058 0.000 1.074 233 A CA -0.135 51.862 52.037 -0.066 0.000 0.774 233 A CB 0.082 19.066 19.000 -0.028 0.000 1.015 233 A HN 1.000 nan 8.150 nan 0.000 0.498 234 S N 0.414 116.077 115.700 -0.061 0.000 2.565 234 S HA 0.455 4.924 4.470 -0.001 0.000 0.269 234 S C 0.490 175.059 174.600 -0.052 0.000 1.153 234 S CA -0.303 57.866 58.200 -0.051 0.000 0.835 234 S CB 1.214 64.380 63.200 -0.056 0.000 1.122 234 S HN 0.867 nan 8.310 nan 0.000 0.462 235 R N 0.493 120.968 120.500 -0.042 0.000 2.096 235 R HA -0.110 4.229 4.340 -0.001 0.000 0.235 235 R C 1.242 177.510 176.300 -0.053 0.000 1.127 235 R CA 2.156 58.229 56.100 -0.045 0.000 0.968 235 R CB -0.456 29.821 30.300 -0.037 0.000 0.861 235 R HN 0.781 nan 8.270 nan 0.000 0.440 236 E N 0.661 120.831 120.200 -0.050 0.000 2.058 236 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 236 E C 1.890 178.453 176.600 -0.061 0.000 0.997 236 E CA 1.586 57.956 56.400 -0.050 0.000 0.801 236 E CB -0.029 29.645 29.700 -0.044 0.000 0.746 236 E HN 0.336 nan 8.360 nan 0.000 0.450 237 K N -0.297 120.056 120.400 -0.077 0.000 2.057 237 K HA -0.067 4.252 4.320 -0.001 0.000 0.207 237 K C 2.220 178.751 176.600 -0.114 0.000 1.049 237 K CA 1.201 57.427 56.287 -0.101 0.000 0.931 237 K CB -0.410 32.010 32.500 -0.133 0.000 0.714 237 K HN 0.242 nan 8.250 nan 0.000 0.440 238 G N 1.638 110.373 108.800 -0.109 0.000 2.418 238 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.217 238 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.217 238 G C 1.304 176.145 174.900 -0.098 0.000 1.158 238 G CA 0.579 45.607 45.100 -0.121 0.000 0.771 238 G HN 0.173 nan 8.290 nan 0.000 0.545 239 E N 0.098 120.253 120.200 -0.074 0.000 2.110 239 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 239 E C 2.472 179.045 176.600 -0.046 0.000 0.988 239 E CA 0.649 57.014 56.400 -0.058 0.000 0.804 239 E CB -0.452 29.220 29.700 -0.047 0.000 0.745 239 E HN 0.408 nan 8.360 nan 0.000 0.458 240 L N 0.987 122.184 121.223 -0.044 0.000 2.005 240 L HA -0.099 4.241 4.340 -0.001 0.000 0.207 240 L C 2.257 179.124 176.870 -0.006 0.000 1.072 240 L CA 1.376 56.204 54.840 -0.020 0.000 0.744 240 L CB -0.583 41.464 42.059 -0.019 0.000 0.895 240 L HN 0.029 nan 8.230 nan 0.000 0.433 241 I N -0.957 119.591 120.570 -0.038 0.000 2.118 241 I HA -0.339 3.831 4.170 -0.001 0.000 0.241 241 I C 2.444 178.568 176.117 0.013 0.000 1.070 241 I CA 1.509 62.796 61.300 -0.022 0.000 1.327 241 I CB -0.552 37.304 38.000 -0.240 0.000 1.034 241 I HN 0.350 nan 8.210 nan 0.000 0.405 242 L N 0.820 122.018 121.223 -0.041 0.000 1.971 242 L HA -0.268 4.072 4.340 -0.001 0.000 0.215 242 L C 2.520 179.385 176.870 -0.009 0.000 1.072 242 L CA 2.025 56.843 54.840 -0.036 0.000 0.758 242 L CB -0.866 41.154 42.059 -0.064 0.000 0.889 242 L HN 0.191 nan 8.230 nan 0.000 0.433 243 E N -0.669 119.527 120.200 -0.007 0.000 2.160 243 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 243 E C 2.220 178.837 176.600 0.027 0.000 0.991 243 E CA 1.428 57.829 56.400 0.002 0.000 0.810 243 E CB -0.238 29.461 29.700 -0.000 0.000 0.742 243 E HN 0.457 nan 8.360 nan 0.000 0.466 244 V N 0.150 120.098 119.914 0.056 0.000 2.270 244 V HA -0.284 3.836 4.120 -0.001 0.000 0.245 244 V C 2.600 178.764 176.094 0.117 0.000 1.043 244 V CA 1.608 63.967 62.300 0.098 0.000 1.014 244 V CB -0.638 31.268 31.823 0.138 0.000 0.645 244 V HN 0.314 nan 8.190 nan 0.000 0.447 245 C N -0.409 118.966 119.300 0.126 0.000 2.432 245 C HA -0.113 4.347 4.460 -0.001 0.000 0.277 245 C C 2.779 177.737 174.990 -0.053 0.000 1.249 245 C CA 0.892 59.967 59.018 0.096 0.000 1.725 245 C CB -0.872 26.968 27.740 0.168 0.000 2.028 245 C HN 0.436 nan 8.230 nan 0.000 0.477 246 V N 0.740 120.633 119.914 -0.035 0.000 2.255 246 V HA -0.282 3.837 4.120 -0.001 0.000 0.247 246 V C 2.545 178.603 176.094 -0.059 0.000 1.051 246 V CA 2.438 64.700 62.300 -0.063 0.000 1.018 246 V CB -0.899 30.898 31.823 -0.043 0.000 0.641 246 V HN 0.536 nan 8.190 nan 0.000 0.445 247 Q N 0.773 120.563 119.800 -0.017 0.000 2.084 247 Q HA -0.092 4.247 4.340 -0.001 0.000 0.202 247 Q C 2.163 178.172 176.000 0.016 0.000 0.978 247 Q CA 2.260 58.066 55.803 0.004 0.000 0.844 247 Q CB -0.968 27.787 28.738 0.028 0.000 0.898 247 Q HN 0.562 nan 8.270 nan 0.000 0.426 248 G N 0.373 109.198 108.800 0.042 0.000 2.404 248 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.215 248 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.215 248 G C 1.452 176.332 174.900 -0.033 0.000 1.174 248 G CA 0.934 46.125 45.100 0.151 0.000 0.780 248 G HN 0.419 nan 8.290 nan 0.000 0.537 249 I N 1.380 121.672 120.570 -0.462 0.000 2.315 249 I HA -0.127 4.042 4.170 -0.001 0.000 0.248 249 I C 3.272 179.287 176.117 -0.169 0.000 1.117 249 I CA 0.828 61.783 61.300 -0.574 0.000 1.404 249 I CB -0.194 37.446 38.000 -0.600 0.000 1.071 249 I HN 0.238 nan 8.210 nan 0.000 0.419 250 A N 0.698 123.457 122.820 -0.101 0.000 1.902 250 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 250 A C 1.946 179.534 177.584 0.006 0.000 1.181 250 A CA 2.099 54.116 52.037 -0.034 0.000 0.623 250 A CB -0.550 18.434 19.000 -0.027 0.000 0.818 250 A HN 0.336 nan 8.150 nan 0.000 0.443 251 D N -0.005 120.410 120.400 0.024 0.000 2.144 251 D HA -0.003 4.637 4.640 -0.001 0.000 0.200 251 D C 2.234 178.572 176.300 0.063 0.000 0.978 251 D CA 1.399 55.428 54.000 0.048 0.000 0.833 251 D CB -0.467 40.372 40.800 0.065 0.000 0.961 251 D HN 0.418 nan 8.370 nan 0.000 0.470 252 A N 0.806 123.687 122.820 0.102 0.000 1.902 252 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 252 A C 2.351 179.961 177.584 0.042 0.000 1.181 252 A CA 0.980 53.090 52.037 0.121 0.000 0.623 252 A CB -0.700 18.466 19.000 0.277 0.000 0.818 252 A HN 0.203 nan 8.150 nan 0.000 0.443 253 I N -1.122 119.478 120.570 0.050 0.000 2.252 253 I HA -0.222 3.947 4.170 -0.001 0.000 0.245 253 I C 2.673 178.841 176.117 0.086 0.000 1.102 253 I CA 1.187 62.539 61.300 0.087 0.000 1.385 253 I CB -0.330 37.755 38.000 0.141 0.000 1.064 253 I HN 0.257 nan 8.210 nan 0.000 0.414 254 R N 0.463 120.999 120.500 0.060 0.000 2.152 254 R HA -0.210 4.129 4.340 -0.001 0.000 0.232 254 R C 2.161 178.477 176.300 0.026 0.000 1.117 254 R CA 1.354 57.485 56.100 0.052 0.000 0.981 254 R CB -0.215 30.105 30.300 0.034 0.000 0.870 254 R HN 0.305 nan 8.270 nan 0.000 0.451 255 E N 0.962 121.162 120.200 0.001 0.000 2.046 255 E HA -0.143 4.206 4.350 -0.001 0.000 0.190 255 E C 1.520 178.069 176.600 -0.085 0.000 0.982 255 E CA 1.264 57.648 56.400 -0.027 0.000 0.800 255 E CB 0.157 29.846 29.700 -0.019 0.000 0.756 255 E HN 0.134 nan 8.360 nan 0.000 0.449 256 E N -0.730 119.359 120.200 -0.184 0.000 2.230 256 E HA -0.024 4.326 4.350 -0.001 0.000 0.192 256 E C -0.085 176.217 176.600 -0.497 0.000 0.987 256 E CA 0.444 56.600 56.400 -0.406 0.000 0.841 256 E CB 0.134 29.450 29.700 -0.639 0.000 0.783 256 E HN 0.258 nan 8.360 nan 0.000 0.481 257 F N 1.827 121.772 119.950 -0.009 0.000 2.530 257 F HA 0.270 4.796 4.527 -0.001 0.000 0.318 257 F C -2.156 173.632 175.800 -0.020 0.000 1.356 257 F CA -3.226 54.761 58.000 -0.023 0.000 1.135 257 F CB 0.646 39.626 39.000 -0.033 0.000 1.315 257 F HN -0.223 nan 8.300 nan 0.000 0.549 258 P HA 0.124 nan 4.420 nan 0.000 0.264 258 P C -2.023 175.313 177.300 0.060 0.000 1.193 258 P CA -0.559 62.580 63.100 0.064 0.000 0.763 258 P CB 0.464 32.183 31.700 0.032 0.000 0.810 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.113 63.100 0.022 0.000 0.800 259 P CB 0.000 31.707 31.700 0.012 0.000 0.726