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 4pep_1_A DATA FIRST_RESID 1 DATA SEQUENCE IGDEPLENYL DTEYFGTIGI GTPAQDFTVI FDTGSSNLWV PSVYcSSLAc DATA SEQUENCE SDHNQFNPDD SSTFEATXQE LSITYGTGSM TGILGYDTVQ VGGISDTNQI DATA SEQUENCE FGLSETEPGS FLYYAPFDGI LGLAYPSISA SGATPVFDNL WDQGLVSQDL DATA SEQUENCE FSVYLSSNDD SGSVVLLGGI DSSYYTGSLN WVPVSVEGYW QITLDSITMD DATA SEQUENCE GETIAcSGGc QAIVDTGTSL LTGPTSAIAN IQSDIGASEN SDGEMVIScS DATA SEQUENCE SIDSLPDIVF TIDGVQYPLS PSAYILQDDD ScTSGFEGMD VPTSSGELWI DATA SEQUENCE LGDVFIRQYY TVFDRANNKV GLAPVA 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.191 176.117 0.124 0.000 1.063 1 I CA 0.000 61.385 61.300 0.142 0.000 1.566 1 I CB 0.000 38.082 38.000 0.137 0.000 1.214 2 G N 3.007 111.890 108.800 0.139 0.000 2.388 2 G HA2 0.579 4.543 3.960 0.007 0.000 0.330 2 G HA3 0.579 4.543 3.960 0.007 0.000 0.330 2 G C -1.714 173.241 174.900 0.092 0.000 1.142 2 G CA -0.200 44.967 45.100 0.112 0.000 0.908 2 G HN 0.813 nan 8.290 nan 0.000 0.473 3 D N 0.573 121.010 120.400 0.061 0.000 2.469 3 D HA 0.326 4.971 4.640 0.007 0.000 0.251 3 D C -0.791 175.504 176.300 -0.009 0.000 1.173 3 D CA -0.647 53.373 54.000 0.033 0.000 0.882 3 D CB 1.851 42.684 40.800 0.054 0.000 1.129 3 D HN 0.273 nan 8.370 nan 0.000 0.549 4 E N 4.577 124.730 120.200 -0.078 0.000 2.102 4 E HA 0.441 4.795 4.350 0.007 0.000 0.263 4 E C -2.591 173.891 176.600 -0.195 0.000 0.894 4 E CA -2.289 54.012 56.400 -0.166 0.000 0.746 4 E CB 1.330 30.821 29.700 -0.349 0.000 1.129 4 E HN 0.180 nan 8.360 nan 0.000 0.416 5 P HA 0.229 nan 4.420 nan 0.000 0.278 5 P C -0.861 176.357 177.300 -0.137 0.000 1.238 5 P CA -0.233 62.813 63.100 -0.089 0.000 0.794 5 P CB 0.756 32.433 31.700 -0.037 0.000 0.955 6 L N 0.920 122.071 121.223 -0.120 0.000 2.362 6 L HA 0.462 4.806 4.340 0.007 0.000 0.271 6 L C 0.629 177.414 176.870 -0.142 0.000 1.002 6 L CA -0.933 53.831 54.840 -0.128 0.000 0.818 6 L CB 1.903 43.916 42.059 -0.076 0.000 1.298 6 L HN 0.361 nan 8.230 nan 0.000 0.420 7 E N 2.327 122.332 120.200 -0.325 0.000 2.313 7 E HA 0.055 4.410 4.350 0.007 0.000 0.276 7 E C -0.699 175.632 176.600 -0.448 0.000 1.031 7 E CA -0.480 55.640 56.400 -0.466 0.000 0.857 7 E CB 0.920 30.152 29.700 -0.780 0.000 1.040 7 E HN 0.472 nan 8.360 nan 0.000 0.408 8 N N 4.458 122.947 118.700 -0.351 0.000 2.546 8 N HA 0.049 4.793 4.740 0.007 0.000 0.238 8 N C -2.042 173.267 175.510 -0.334 0.000 0.984 8 N CA -0.354 52.374 53.050 -0.537 0.000 0.935 8 N CB 0.346 38.602 38.487 -0.385 0.000 1.122 8 N HN 0.477 nan 8.380 nan 0.000 0.510 9 Y N 5.479 125.539 120.300 -0.401 0.000 2.404 9 Y HA 0.293 4.852 4.550 0.014 0.000 0.344 9 Y C 0.770 176.591 175.900 -0.133 0.000 0.970 9 Y CA -0.542 57.482 58.100 -0.127 0.000 1.180 9 Y CB 0.311 38.865 38.460 0.157 0.000 1.138 9 Y HN 0.509 nan 8.280 nan 0.000 0.510 10 L N 6.435 127.453 121.223 -0.341 0.000 3.936 10 L HA -0.441 3.903 4.340 0.007 0.000 0.453 10 L C 0.159 176.962 176.870 -0.111 0.000 1.158 10 L CA 0.949 55.650 54.840 -0.232 0.000 0.831 10 L CB -1.373 40.521 42.059 -0.274 0.000 1.746 10 L HN 0.782 nan 8.230 nan 0.000 0.912 11 D N -2.292 118.015 120.400 -0.154 0.000 3.018 11 D HA -0.227 4.417 4.640 0.007 0.000 0.224 11 D C 1.211 177.525 176.300 0.024 0.000 1.185 11 D CA 1.667 55.616 54.000 -0.084 0.000 0.858 11 D CB -0.671 40.136 40.800 0.013 0.000 1.112 11 D HN 0.709 nan 8.370 nan 0.000 0.415 12 T N -0.893 113.670 114.554 0.015 0.000 3.026 12 T HA 0.037 4.392 4.350 0.007 0.000 0.245 12 T C 0.659 175.486 174.700 0.211 0.000 1.004 12 T CA 0.188 62.377 62.100 0.148 0.000 1.069 12 T CB 1.091 70.067 68.868 0.180 0.000 1.005 12 T HN 0.164 nan 8.240 nan 0.000 0.472 13 E N 0.587 120.884 120.200 0.162 0.000 2.317 13 E HA 0.494 4.849 4.350 0.007 0.000 0.270 13 E C -1.848 174.819 176.600 0.111 0.000 0.885 13 E CA -0.830 55.729 56.400 0.266 0.000 0.760 13 E CB 2.134 32.046 29.700 0.354 0.000 1.227 13 E HN 0.234 nan 8.360 nan 0.000 0.434 14 Y N 1.089 121.489 120.300 0.167 0.000 2.373 14 Y HA 0.444 4.999 4.550 0.007 0.000 0.336 14 Y C -0.597 175.390 175.900 0.145 0.000 0.979 14 Y CA -1.041 57.089 58.100 0.049 0.000 1.080 14 Y CB 1.337 39.781 38.460 -0.026 0.000 1.190 14 Y HN 0.480 nan 8.280 nan 0.000 0.446 15 F N -0.106 119.920 119.950 0.127 0.000 2.588 15 F HA 1.025 5.555 4.527 0.005 0.000 0.310 15 F C -0.193 175.683 175.800 0.128 0.000 1.082 15 F CA -1.368 56.703 58.000 0.117 0.000 0.929 15 F CB 1.578 40.618 39.000 0.067 0.000 1.254 15 F HN 0.572 nan 8.300 nan 0.000 0.455 16 G N 0.105 109.133 108.800 0.380 0.000 2.630 16 G HA2 0.587 4.551 3.960 0.007 0.000 0.296 16 G HA3 0.587 4.551 3.960 0.007 0.000 0.296 16 G C -1.657 173.445 174.900 0.336 0.000 1.285 16 G CA -1.069 44.153 45.100 0.203 0.000 0.958 16 G HN 0.721 nan 8.290 nan 0.000 0.479 17 T N 0.677 115.359 114.554 0.214 0.000 2.837 17 T HA 0.576 4.931 4.350 0.007 0.000 0.285 17 T C 0.196 175.008 174.700 0.187 0.000 0.984 17 T CA 0.019 62.234 62.100 0.192 0.000 1.049 17 T CB 0.750 69.690 68.868 0.120 0.000 0.947 17 T HN 0.615 nan 8.240 nan 0.000 0.472 18 I N -0.895 119.782 120.570 0.179 0.000 3.074 18 I HA 0.953 5.127 4.170 0.007 0.000 0.310 18 I C -0.155 176.047 176.117 0.142 0.000 1.153 18 I CA -1.391 59.997 61.300 0.147 0.000 0.993 18 I CB 2.316 40.381 38.000 0.108 0.000 1.237 18 I HN 0.683 nan 8.210 nan 0.000 0.443 19 G N 3.528 112.391 108.800 0.106 0.000 2.495 19 G HA2 0.780 4.744 3.960 0.007 0.000 0.318 19 G HA3 0.780 4.744 3.960 0.007 0.000 0.318 19 G C -1.160 173.798 174.900 0.097 0.000 1.257 19 G CA -0.751 44.418 45.100 0.115 0.000 0.962 19 G HN 0.600 nan 8.290 nan 0.000 0.483 20 I N 1.142 121.814 120.570 0.171 0.000 2.533 20 I HA 0.672 4.847 4.170 0.007 0.000 0.290 20 I C 0.554 176.833 176.117 0.269 0.000 1.056 20 I CA -0.305 61.007 61.300 0.021 0.000 1.057 20 I CB 1.984 39.766 38.000 -0.362 0.000 1.240 20 I HN 1.061 nan 8.210 nan 0.000 0.423 21 G N 4.019 112.955 108.800 0.227 0.000 2.631 21 G HA2 -0.101 3.863 3.960 0.007 0.000 0.504 21 G HA3 -0.101 3.863 3.960 0.007 0.000 0.504 21 G C -0.723 174.299 174.900 0.204 0.000 1.306 21 G CA -0.850 44.453 45.100 0.338 0.000 0.897 21 G HN 0.589 nan 8.290 nan 0.000 0.520 22 T N 3.164 117.829 114.554 0.184 0.000 2.985 22 T HA 0.643 4.997 4.350 0.007 0.000 0.315 22 T C -2.333 172.424 174.700 0.095 0.000 1.001 22 T CA -0.380 61.792 62.100 0.121 0.000 1.016 22 T CB 2.493 71.426 68.868 0.108 0.000 0.993 22 T HN 0.703 nan 8.240 nan 0.000 0.454 23 P HA 0.434 nan 4.420 nan 0.000 0.274 23 P C -0.414 176.936 177.300 0.083 0.000 1.237 23 P CA -0.520 62.617 63.100 0.062 0.000 0.793 23 P CB 0.680 32.402 31.700 0.038 0.000 0.977 24 A N 2.670 125.538 122.820 0.079 0.000 2.511 24 A HA 0.096 4.420 4.320 0.007 0.000 0.242 24 A C 0.323 177.952 177.584 0.075 0.000 1.069 24 A CA -0.028 52.069 52.037 0.100 0.000 0.763 24 A CB -0.433 18.613 19.000 0.077 0.000 1.001 24 A HN 0.540 nan 8.150 nan 0.000 0.498 25 Q N 1.789 121.670 119.800 0.135 0.000 2.290 25 Q HA 0.303 4.647 4.340 0.007 0.000 0.259 25 Q C -1.215 174.710 176.000 -0.126 0.000 0.941 25 Q CA -0.671 55.161 55.803 0.048 0.000 0.912 25 Q CB 1.624 30.504 28.738 0.237 0.000 1.244 25 Q HN 0.661 nan 8.270 nan 0.000 0.441 26 D N 2.554 122.722 120.400 -0.387 0.000 2.210 26 D HA 0.439 5.083 4.640 0.007 0.000 0.249 26 D C -0.690 175.101 176.300 -0.848 0.000 1.078 26 D CA 0.220 53.994 54.000 -0.376 0.000 0.875 26 D CB 0.904 41.602 40.800 -0.170 0.000 1.175 26 D HN 0.275 nan 8.370 nan 0.000 0.440 27 F N -0.373 119.605 119.950 0.048 0.000 2.613 27 F HA 0.308 4.839 4.527 0.006 0.000 0.314 27 F C 0.505 176.341 175.800 0.061 0.000 1.075 27 F CA -0.930 57.095 58.000 0.041 0.000 0.945 27 F CB 1.982 40.981 39.000 -0.001 0.000 1.310 27 F HN 0.039 nan 8.300 nan 0.000 0.467 28 T N -0.082 114.631 114.554 0.265 0.000 2.855 28 T HA 0.805 5.160 4.350 0.007 0.000 0.281 28 T C -0.869 173.929 174.700 0.162 0.000 1.007 28 T CA -0.732 61.521 62.100 0.256 0.000 1.009 28 T CB 1.420 70.467 68.868 0.298 0.000 0.983 28 T HN 0.866 nan 8.240 nan 0.000 0.455 29 V N 0.332 120.340 119.914 0.155 0.000 2.971 29 V HA 0.648 4.772 4.120 0.007 0.000 0.309 29 V C -0.739 175.332 176.094 -0.038 0.000 1.130 29 V CA -1.389 60.864 62.300 -0.080 0.000 0.964 29 V CB 1.737 33.396 31.823 -0.273 0.000 1.029 29 V HN 0.914 nan 8.190 nan 0.000 0.427 30 I N 2.745 123.106 120.570 -0.348 0.000 2.474 30 I HA 0.316 4.490 4.170 0.007 0.000 0.287 30 I C -0.364 175.618 176.117 -0.225 0.000 1.048 30 I CA 0.180 61.312 61.300 -0.280 0.000 1.383 30 I CB 0.981 38.571 38.000 -0.683 0.000 1.412 30 I HN 0.642 nan 8.210 nan 0.000 0.531 31 F N 3.859 123.723 119.950 -0.144 0.000 2.384 31 F HA 0.147 4.677 4.527 0.006 0.000 0.359 31 F C 0.539 176.260 175.800 -0.132 0.000 1.143 31 F CA -0.514 57.403 58.000 -0.139 0.000 1.216 31 F CB 0.016 38.947 39.000 -0.116 0.000 1.512 31 F HN 0.357 nan 8.300 nan 0.000 0.573 32 D N 1.557 121.903 120.400 -0.090 0.000 2.359 32 D HA 0.077 4.722 4.640 0.007 0.000 0.230 32 D C 1.140 177.448 176.300 0.013 0.000 1.118 32 D CA -0.161 53.823 54.000 -0.028 0.000 0.844 32 D CB 1.043 41.818 40.800 -0.041 0.000 1.059 32 D HN 0.458 nan 8.370 nan 0.000 0.493 33 T N 0.177 114.742 114.554 0.018 0.000 3.215 33 T HA 0.152 4.506 4.350 0.007 0.000 0.254 33 T C 1.388 176.262 174.700 0.290 0.000 1.149 33 T CA 0.084 62.228 62.100 0.073 0.000 1.042 33 T CB 0.127 68.827 68.868 -0.279 0.000 0.966 33 T HN 0.312 nan 8.240 nan 0.000 0.534 34 G N 0.602 109.547 108.800 0.242 0.000 3.159 34 G HA2 0.448 4.412 3.960 0.007 0.000 0.232 34 G HA3 0.448 4.412 3.960 0.007 0.000 0.232 34 G C 0.269 175.384 174.900 0.359 0.000 1.116 34 G CA 0.142 45.447 45.100 0.341 0.000 0.767 34 G HN 0.768 nan 8.290 nan 0.000 0.547 35 S N -2.007 113.840 115.700 0.246 0.000 2.656 35 S HA 0.660 5.135 4.470 0.007 0.000 0.273 35 S C -0.065 174.608 174.600 0.122 0.000 1.168 35 S CA -0.125 58.199 58.200 0.205 0.000 0.817 35 S CB 1.744 65.144 63.200 0.334 0.000 1.146 35 S HN -0.105 nan 8.310 nan 0.000 0.475 36 S N 0.137 115.890 115.700 0.088 0.000 2.728 36 S HA 0.362 4.836 4.470 0.007 0.000 0.257 36 S C -0.247 174.384 174.600 0.052 0.000 1.060 36 S CA -0.362 57.869 58.200 0.052 0.000 1.126 36 S CB -0.218 62.996 63.200 0.023 0.000 1.099 36 S HN 0.732 nan 8.310 nan 0.000 0.617 37 N N 1.496 120.255 118.700 0.100 0.000 2.495 37 N HA 0.546 5.291 4.740 0.007 0.000 0.280 37 N C -0.975 174.604 175.510 0.115 0.000 1.168 37 N CA -0.561 52.567 53.050 0.130 0.000 0.978 37 N CB 0.891 39.505 38.487 0.212 0.000 1.191 37 N HN 0.088 nan 8.380 nan 0.000 0.497 38 L N 2.717 123.996 121.223 0.093 0.000 2.296 38 L HA 0.678 5.022 4.340 0.007 0.000 0.286 38 L C -1.470 175.485 176.870 0.142 0.000 1.023 38 L CA -0.519 54.319 54.840 -0.004 0.000 0.812 38 L CB 0.261 42.298 42.059 -0.036 0.000 1.223 38 L HN 0.651 nan 8.230 nan 0.000 0.421 39 W N 5.596 126.899 121.300 0.004 0.000 3.363 39 W HA 0.695 5.359 4.660 0.007 0.000 0.306 39 W C -1.991 174.502 176.519 -0.043 0.000 1.253 39 W CA -0.859 56.500 57.345 0.024 0.000 1.195 39 W CB 0.676 30.153 29.460 0.028 0.000 1.366 39 W HN 0.657 nan 8.180 nan 0.000 0.551 40 V N -1.257 118.786 119.914 0.215 0.000 3.078 40 V HA 0.744 4.868 4.120 0.007 0.000 0.311 40 V C -2.859 173.352 176.094 0.194 0.000 1.138 40 V CA -2.947 59.319 62.300 -0.057 0.000 1.007 40 V CB 1.851 33.259 31.823 -0.691 0.000 1.045 40 V HN 0.329 nan 8.190 nan 0.000 0.432 41 P HA 0.394 nan 4.420 nan 0.000 0.272 41 P C -0.564 176.847 177.300 0.185 0.000 1.230 41 P CA 0.251 63.486 63.100 0.225 0.000 0.788 41 P CB 0.807 32.646 31.700 0.231 0.000 0.949 42 S N -0.163 115.628 115.700 0.151 0.000 2.618 42 S HA 0.246 4.720 4.470 0.007 0.000 0.277 42 S C 0.643 175.221 174.600 -0.037 0.000 1.138 42 S CA -0.672 57.569 58.200 0.068 0.000 0.844 42 S CB 1.106 64.339 63.200 0.056 0.000 1.127 42 S HN 0.106 nan 8.310 nan 0.000 0.474 43 V N 1.458 121.239 119.914 -0.221 0.000 2.688 43 V HA -0.093 4.031 4.120 0.007 0.000 0.256 43 V C 1.182 177.179 176.094 -0.162 0.000 1.084 43 V CA 1.673 63.830 62.300 -0.239 0.000 1.103 43 V CB -1.127 30.457 31.823 -0.398 0.000 0.688 43 V HN 0.858 nan 8.190 nan 0.000 0.480 44 Y N -1.395 118.928 120.300 0.039 0.000 2.546 44 Y HA 0.190 4.745 4.550 0.007 0.000 0.287 44 Y C 1.359 177.275 175.900 0.027 0.000 1.158 44 Y CA -0.582 57.533 58.100 0.026 0.000 1.307 44 Y CB -0.901 37.572 38.460 0.023 0.000 1.036 44 Y HN 0.314 nan 8.280 nan 0.000 0.532 45 c N -0.037 118.653 118.600 0.150 0.000 2.325 45 c HA 0.449 5.023 4.570 0.007 0.000 0.347 45 c C 1.722 175.861 174.090 0.083 0.000 1.263 45 c CA -0.048 56.345 56.329 0.108 0.000 1.806 45 c CB -0.048 42.523 42.510 0.100 0.000 2.405 45 c HN 0.387 nan 8.230 nan 0.000 0.537 46 S N 2.623 118.365 115.700 0.070 0.000 2.517 46 S HA 0.106 4.580 4.470 0.007 0.000 0.214 46 S C 0.960 175.590 174.600 0.049 0.000 0.991 46 S CA 0.003 58.235 58.200 0.054 0.000 0.906 46 S CB 0.022 63.248 63.200 0.044 0.000 0.789 46 S HN 0.919 nan 8.310 nan 0.000 0.513 47 S N 1.928 117.659 115.700 0.052 0.000 2.560 47 S HA 0.027 4.501 4.470 0.007 0.000 0.276 47 S C 1.110 175.752 174.600 0.071 0.000 1.350 47 S CA -0.216 58.014 58.200 0.050 0.000 1.024 47 S CB 0.319 63.548 63.200 0.049 0.000 0.864 47 S HN 0.271 nan 8.310 nan 0.000 0.536 48 L N 2.226 123.485 121.223 0.061 0.000 2.046 48 L HA -0.090 4.254 4.340 0.007 0.000 0.208 48 L C 2.440 179.461 176.870 0.252 0.000 1.077 48 L CA 2.111 57.011 54.840 0.100 0.000 0.747 48 L CB -1.072 40.960 42.059 -0.044 0.000 0.896 48 L HN 0.881 nan 8.230 nan 0.000 0.432 49 A N -1.860 121.103 122.820 0.239 0.000 2.024 49 A HA -0.244 4.080 4.320 0.007 0.000 0.220 49 A C 2.260 179.999 177.584 0.258 0.000 1.164 49 A CA 1.810 54.000 52.037 0.255 0.000 0.643 49 A CB -1.316 17.763 19.000 0.132 0.000 0.806 49 A HN 0.607 nan 8.150 nan 0.000 0.451 50 c N -0.022 118.685 118.600 0.178 0.000 2.539 50 c HA 0.053 4.627 4.570 0.007 0.000 0.268 50 c C 2.908 177.075 174.090 0.128 0.000 1.395 50 c CA 0.829 57.254 56.329 0.161 0.000 1.757 50 c CB -1.145 41.438 42.510 0.122 0.000 1.851 50 c HN 0.784 nan 8.230 nan 0.000 0.545 51 S N 0.652 116.419 115.700 0.112 0.000 2.558 51 S HA -0.035 4.439 4.470 0.007 0.000 0.217 51 S C 0.661 175.261 174.600 -0.001 0.000 0.975 51 S CA 0.868 59.106 58.200 0.065 0.000 0.912 51 S CB -0.284 62.961 63.200 0.075 0.000 0.776 51 S HN 0.779 nan 8.310 nan 0.000 0.526 52 D N -0.417 119.941 120.400 -0.070 0.000 2.740 52 D HA 0.217 4.862 4.640 0.007 0.000 0.301 52 D C -0.583 175.347 176.300 -0.617 0.000 1.408 52 D CA -0.321 53.482 54.000 -0.328 0.000 0.808 52 D CB -0.526 39.966 40.800 -0.513 0.000 1.128 52 D HN 0.431 nan 8.370 nan 0.000 0.465 53 H N -0.595 118.428 119.070 -0.079 0.000 2.961 53 H HA 0.359 4.918 4.556 0.006 0.000 0.371 53 H C -0.114 175.232 175.328 0.030 0.000 1.190 53 H CA -0.857 55.163 56.048 -0.047 0.000 1.138 53 H CB 1.172 30.910 29.762 -0.039 0.000 1.816 53 H HN -0.107 nan 8.280 nan 0.000 0.551 54 N N 2.297 121.108 118.700 0.185 0.000 2.483 54 N HA 0.020 4.764 4.740 0.007 0.000 0.264 54 N C -0.706 175.036 175.510 0.386 0.000 1.197 54 N CA 0.244 53.388 53.050 0.156 0.000 0.927 54 N CB 0.895 39.361 38.487 -0.035 0.000 1.065 54 N HN 0.504 nan 8.380 nan 0.000 0.461 55 Q N 1.222 121.201 119.800 0.299 0.000 2.316 55 Q HA 0.293 4.638 4.340 0.007 0.000 0.264 55 Q C -0.761 175.484 176.000 0.409 0.000 0.987 55 Q CA -0.641 55.361 55.803 0.332 0.000 0.852 55 Q CB 1.851 30.671 28.738 0.137 0.000 1.287 55 Q HN 0.521 nan 8.270 nan 0.000 0.448 56 F N 3.063 123.205 119.950 0.320 0.000 2.504 56 F HA 0.123 4.654 4.527 0.007 0.000 0.369 56 F C 0.073 175.871 175.800 -0.004 0.000 1.082 56 F CA -0.064 58.105 58.000 0.281 0.000 1.216 56 F CB 0.525 39.587 39.000 0.104 0.000 1.108 56 F HN 0.467 nan 8.300 nan 0.000 0.554 57 N N 8.496 126.759 118.700 -0.727 0.000 2.564 57 N HA 0.335 5.080 4.740 0.007 0.000 0.248 57 N C -2.127 172.764 175.510 -1.031 0.000 0.986 57 N CA -2.673 49.974 53.050 -0.672 0.000 0.921 57 N CB 1.349 39.615 38.487 -0.370 0.000 1.136 57 N HN 0.228 nan 8.380 nan 0.000 0.509 58 P HA -0.095 nan 4.420 nan 0.000 0.225 58 P C 0.566 177.594 177.300 -0.453 0.000 1.148 58 P CA 0.886 63.407 63.100 -0.964 0.000 0.779 58 P CB 0.366 31.390 31.700 -1.127 0.000 0.780 59 D N -0.257 119.951 120.400 -0.319 0.000 2.312 59 D HA -0.141 4.504 4.640 0.007 0.000 0.211 59 D C 1.180 177.415 176.300 -0.108 0.000 0.964 59 D CA 0.891 54.810 54.000 -0.134 0.000 0.877 59 D CB -0.512 40.229 40.800 -0.099 0.000 0.924 59 D HN -0.094 nan 8.370 nan 0.000 0.515 60 D N -0.539 119.754 120.400 -0.179 0.000 2.339 60 D HA 0.073 4.717 4.640 0.007 0.000 0.217 60 D C -0.209 176.062 176.300 -0.050 0.000 1.050 60 D CA 0.239 54.167 54.000 -0.119 0.000 0.856 60 D CB 0.377 41.072 40.800 -0.174 0.000 0.922 60 D HN 0.026 nan 8.370 nan 0.000 0.518 61 S N -0.578 115.114 115.700 -0.014 0.000 2.454 61 S HA 0.260 4.735 4.470 0.007 0.000 0.306 61 S C 1.148 175.849 174.600 0.169 0.000 1.100 61 S CA -0.556 57.721 58.200 0.127 0.000 1.087 61 S CB 1.399 64.771 63.200 0.287 0.000 1.019 61 S HN 0.062 nan 8.310 nan 0.000 0.480 62 S N 2.317 118.109 115.700 0.153 0.000 2.503 62 S HA -0.011 4.463 4.470 0.007 0.000 0.217 62 S C 1.196 175.891 174.600 0.158 0.000 0.999 62 S CA 0.793 59.073 58.200 0.132 0.000 0.914 62 S CB -0.329 62.925 63.200 0.090 0.000 0.782 62 S HN 0.795 nan 8.310 nan 0.000 0.520 63 T N -1.410 113.267 114.554 0.204 0.000 3.092 63 T HA 0.365 4.719 4.350 0.007 0.000 0.258 63 T C -0.050 174.806 174.700 0.260 0.000 1.031 63 T CA -0.607 61.608 62.100 0.192 0.000 0.925 63 T CB -0.587 68.375 68.868 0.157 0.000 1.036 63 T HN 0.281 nan 8.240 nan 0.000 0.544 64 F N 2.930 123.006 119.950 0.211 0.000 2.484 64 F HA 0.455 4.986 4.527 0.007 0.000 0.360 64 F C 0.097 176.025 175.800 0.213 0.000 1.101 64 F CA -0.785 57.383 58.000 0.279 0.000 1.251 64 F CB 0.549 39.747 39.000 0.331 0.000 1.132 64 F HN 0.096 nan 8.300 nan 0.000 0.570 65 E N 4.740 124.526 120.200 -0.690 0.000 2.244 65 E HA 0.533 4.888 4.350 0.007 0.000 0.260 65 E C -0.866 175.313 176.600 -0.701 0.000 0.884 65 E CA -1.005 55.121 56.400 -0.456 0.000 0.777 65 E CB 1.572 31.160 29.700 -0.186 0.000 1.197 65 E HN 0.765 nan 8.360 nan 0.000 0.416 66 A N 2.446 125.045 122.820 -0.369 0.000 2.313 66 A HA 0.639 4.963 4.320 0.007 0.000 0.261 66 A C 0.392 177.961 177.584 -0.025 0.000 1.090 66 A CA -0.034 51.936 52.037 -0.112 0.000 0.807 66 A CB 0.662 19.750 19.000 0.147 0.000 1.055 66 A HN 0.630 nan 8.150 nan 0.000 0.492 70 E N 1.679 121.847 120.200 -0.054 0.000 2.283 70 E HA 0.749 5.103 4.350 0.007 0.000 0.267 70 E C -1.148 175.408 176.600 -0.073 0.000 1.045 70 E CA -0.928 55.434 56.400 -0.062 0.000 0.884 70 E CB 1.559 31.224 29.700 -0.058 0.000 1.106 70 E HN 0.371 nan 8.360 nan 0.000 0.408 71 L N 0.874 122.046 121.223 -0.085 0.000 2.408 71 L HA 0.679 5.023 4.340 0.007 0.000 0.268 71 L C -1.311 175.486 176.870 -0.122 0.000 0.986 71 L CA -0.232 54.547 54.840 -0.101 0.000 0.820 71 L CB 2.443 44.439 42.059 -0.105 0.000 1.303 71 L HN 0.632 nan 8.230 nan 0.000 0.411 72 S N 5.212 120.835 115.700 -0.127 0.000 2.668 72 S HA 0.766 5.241 4.470 0.007 0.000 0.277 72 S C -1.395 173.105 174.600 -0.166 0.000 1.170 72 S CA -0.473 57.643 58.200 -0.140 0.000 0.994 72 S CB 0.922 64.059 63.200 -0.106 0.000 1.051 72 S HN 0.832 nan 8.310 nan 0.000 0.484 73 I N 4.270 124.712 120.570 -0.214 0.000 2.656 73 I HA 0.747 4.921 4.170 0.007 0.000 0.292 73 I C -0.863 175.076 176.117 -0.296 0.000 1.144 73 I CA -0.049 61.070 61.300 -0.302 0.000 1.038 73 I CB 2.416 40.184 38.000 -0.386 0.000 1.244 73 I HN 0.672 nan 8.210 nan 0.000 0.420 74 T N 3.112 117.476 114.554 -0.317 0.000 2.812 74 T HA 0.646 5.001 4.350 0.007 0.000 0.282 74 T C -0.814 173.756 174.700 -0.216 0.000 0.990 74 T CA -0.449 61.548 62.100 -0.172 0.000 0.960 74 T CB 0.745 69.561 68.868 -0.086 0.000 0.948 74 T HN 0.485 nan 8.240 nan 0.000 0.438 75 Y N 0.609 120.903 120.300 -0.010 0.000 2.654 75 Y HA 0.631 5.186 4.550 0.008 0.000 0.327 75 Y C 1.848 177.732 175.900 -0.026 0.000 1.122 75 Y CA -1.162 56.942 58.100 0.007 0.000 1.227 75 Y CB 0.946 39.423 38.460 0.029 0.000 1.370 75 Y HN 0.730 nan 8.280 nan 0.000 0.528 76 G N -0.986 107.910 108.800 0.160 0.000 2.559 76 G HA2 -0.145 3.820 3.960 0.007 0.000 0.216 76 G HA3 -0.145 3.820 3.960 0.007 0.000 0.216 76 G C 1.076 175.960 174.900 -0.027 0.000 1.126 76 G CA 1.310 46.439 45.100 0.048 0.000 0.778 76 G HN 0.691 nan 8.290 nan 0.000 0.543 77 T N -3.736 110.769 114.554 -0.082 0.000 3.023 77 T HA 0.530 4.884 4.350 0.007 0.000 0.253 77 T C 0.952 175.537 174.700 -0.191 0.000 1.038 77 T CA 0.867 62.791 62.100 -0.294 0.000 0.962 77 T CB 0.956 69.346 68.868 -0.798 0.000 1.018 77 T HN 1.039 nan 8.240 nan 0.000 0.521 78 G N 0.160 108.947 108.800 -0.021 0.000 2.352 78 G HA2 0.410 4.375 3.960 0.007 0.000 0.283 78 G HA3 0.410 4.375 3.960 0.007 0.000 0.283 78 G C -1.415 173.551 174.900 0.110 0.000 1.308 78 G CA -0.399 44.719 45.100 0.030 0.000 0.892 78 G HN 0.325 nan 8.290 nan 0.000 0.504 79 S N -0.842 114.901 115.700 0.072 0.000 2.715 79 S HA 0.903 5.377 4.470 0.007 0.000 0.307 79 S C -0.361 174.222 174.600 -0.028 0.000 1.119 79 S CA 0.064 58.284 58.200 0.033 0.000 0.937 79 S CB 1.646 64.834 63.200 -0.020 0.000 1.150 79 S HN 1.621 nan 8.310 nan 0.000 0.521 80 M N -0.438 119.085 119.600 -0.128 0.000 2.534 80 M HA 0.725 5.209 4.480 0.007 0.000 0.280 80 M C -1.185 174.965 176.300 -0.250 0.000 1.217 80 M CA -0.185 54.949 55.300 -0.278 0.000 0.893 80 M CB 1.471 33.690 32.600 -0.636 0.000 1.730 80 M HN 0.367 nan 8.290 nan 0.000 0.483 81 T N 1.029 115.450 114.554 -0.222 0.000 2.906 81 T HA 0.994 5.349 4.350 0.007 0.000 0.295 81 T C -0.497 174.115 174.700 -0.147 0.000 1.061 81 T CA 0.079 62.083 62.100 -0.161 0.000 1.000 81 T CB 1.973 70.780 68.868 -0.102 0.000 1.103 81 T HN 1.292 nan 8.240 nan 0.000 0.486 82 G N 1.087 109.819 108.800 -0.114 0.000 2.348 82 G HA2 0.563 4.527 3.960 0.007 0.000 0.296 82 G HA3 0.563 4.527 3.960 0.007 0.000 0.296 82 G C -2.059 172.805 174.900 -0.059 0.000 1.258 82 G CA -0.687 44.374 45.100 -0.065 0.000 0.868 82 G HN 0.811 nan 8.290 nan 0.000 0.488 83 I N -0.908 119.641 120.570 -0.035 0.000 2.957 83 I HA 0.702 4.876 4.170 0.007 0.000 0.310 83 I C -0.214 175.842 176.117 -0.101 0.000 1.063 83 I CA -1.150 60.120 61.300 -0.050 0.000 1.033 83 I CB 1.935 39.927 38.000 -0.013 0.000 1.230 83 I HN 0.393 nan 8.210 nan 0.000 0.447 84 L N 1.906 123.054 121.223 -0.125 0.000 2.379 84 L HA 0.878 5.222 4.340 0.007 0.000 0.269 84 L C 0.429 177.154 176.870 -0.243 0.000 1.084 84 L CA -0.316 54.389 54.840 -0.226 0.000 0.802 84 L CB 1.374 43.307 42.059 -0.210 0.000 1.175 84 L HN 0.926 nan 8.230 nan 0.000 0.448 85 G N 0.430 108.964 108.800 -0.444 0.000 2.684 85 G HA2 0.592 4.557 3.960 0.007 0.000 0.290 85 G HA3 0.592 4.557 3.960 0.007 0.000 0.290 85 G C -2.245 172.421 174.900 -0.390 0.000 1.425 85 G CA -0.331 44.547 45.100 -0.371 0.000 0.822 85 G HN 0.278 nan 8.290 nan 0.000 0.482 86 Y N -0.107 120.047 120.300 -0.244 0.000 2.446 86 Y HA 0.706 5.260 4.550 0.007 0.000 0.345 86 Y C -0.007 175.952 175.900 0.098 0.000 0.984 86 Y CA -0.398 57.700 58.100 -0.003 0.000 1.058 86 Y CB 2.909 41.328 38.460 -0.069 0.000 1.220 86 Y HN 0.563 nan 8.280 nan 0.000 0.455 87 D N -0.708 119.920 120.400 0.381 0.000 2.738 87 D HA 0.219 4.863 4.640 0.007 0.000 0.308 87 D C -1.436 174.957 176.300 0.155 0.000 1.311 87 D CA -0.472 53.713 54.000 0.309 0.000 0.799 87 D CB 2.237 43.293 40.800 0.426 0.000 1.332 87 D HN 0.403 nan 8.370 nan 0.000 0.441 88 T N 0.572 115.198 114.554 0.118 0.000 2.806 88 T HA 0.514 4.868 4.350 0.007 0.000 0.290 88 T C -0.188 174.508 174.700 -0.006 0.000 0.966 88 T CA -0.388 61.750 62.100 0.062 0.000 1.060 88 T CB 1.070 69.981 68.868 0.071 0.000 0.927 88 T HN 0.103 nan 8.240 nan 0.000 0.485 89 V N 4.667 124.561 119.914 -0.033 0.000 2.409 89 V HA 0.314 4.439 4.120 0.007 0.000 0.291 89 V C 0.010 176.101 176.094 -0.005 0.000 1.020 89 V CA -0.894 61.364 62.300 -0.070 0.000 0.848 89 V CB 1.646 33.392 31.823 -0.129 0.000 0.990 89 V HN 0.775 nan 8.190 nan 0.000 0.430 90 Q N 3.077 122.886 119.800 0.016 0.000 2.322 90 Q HA 0.531 4.875 4.340 0.007 0.000 0.256 90 Q C -0.862 175.175 176.000 0.061 0.000 0.960 90 Q CA -0.148 55.681 55.803 0.043 0.000 0.934 90 Q CB 2.357 31.125 28.738 0.051 0.000 1.200 90 Q HN 0.560 nan 8.270 nan 0.000 0.435 91 V N 1.593 121.551 119.914 0.074 0.000 2.569 91 V HA 0.534 4.658 4.120 0.007 0.000 0.301 91 V C 0.418 176.573 176.094 0.102 0.000 1.044 91 V CA 0.494 62.863 62.300 0.115 0.000 0.874 91 V CB 1.351 33.259 31.823 0.142 0.000 1.002 91 V HN 0.993 nan 8.190 nan 0.000 0.424 92 G N 4.605 113.455 108.800 0.084 0.000 2.305 92 G HA2 0.018 3.982 3.960 0.007 0.000 0.287 92 G HA3 0.018 3.982 3.960 0.007 0.000 0.287 92 G C 1.400 176.335 174.900 0.059 0.000 1.036 92 G CA 0.934 46.067 45.100 0.055 0.000 0.887 92 G HN 2.642 nan 8.290 nan 0.000 0.505 93 G N -1.669 107.164 108.800 0.056 0.000 2.155 93 G HA2 -0.278 3.686 3.960 0.007 0.000 0.257 93 G HA3 -0.278 3.686 3.960 0.007 0.000 0.257 93 G C 0.393 175.324 174.900 0.053 0.000 0.983 93 G CA 0.551 45.682 45.100 0.050 0.000 0.676 93 G HN 1.358 nan 8.290 nan 0.000 0.528 94 I N 1.228 121.834 120.570 0.060 0.000 2.385 94 I HA 0.379 4.553 4.170 0.007 0.000 0.294 94 I C 0.255 176.401 176.117 0.048 0.000 0.988 94 I CA -0.480 60.855 61.300 0.057 0.000 1.265 94 I CB 1.831 39.872 38.000 0.069 0.000 1.388 94 I HN 0.016 nan 8.210 nan 0.000 0.480 95 S N 4.035 119.758 115.700 0.039 0.000 2.464 95 S HA 0.102 4.576 4.470 0.007 0.000 0.313 95 S C -0.282 174.336 174.600 0.030 0.000 1.078 95 S CA -0.477 57.744 58.200 0.035 0.000 1.096 95 S CB 0.095 63.316 63.200 0.034 0.000 1.032 95 S HN 0.494 nan 8.310 nan 0.000 0.498 96 D N 3.801 124.217 120.400 0.028 0.000 2.402 96 D HA 0.137 4.781 4.640 0.007 0.000 0.235 96 D C 0.526 176.845 176.300 0.031 0.000 1.226 96 D CA -0.163 53.851 54.000 0.023 0.000 0.918 96 D CB 0.270 41.081 40.800 0.019 0.000 1.043 96 D HN 0.453 nan 8.370 nan 0.000 0.506 97 T N 1.099 115.673 114.554 0.033 0.000 2.882 97 T HA 0.249 4.603 4.350 0.007 0.000 0.287 97 T C 0.533 175.277 174.700 0.073 0.000 1.014 97 T CA -0.864 61.264 62.100 0.048 0.000 1.049 97 T CB 0.235 69.121 68.868 0.031 0.000 1.001 97 T HN 0.513 nan 8.240 nan 0.000 0.525 98 N N -0.194 118.570 118.700 0.106 0.000 2.714 98 N HA -0.187 4.558 4.740 0.007 0.000 0.252 98 N C -0.707 174.984 175.510 0.301 0.000 1.014 98 N CA 0.308 53.467 53.050 0.182 0.000 0.735 98 N CB -0.834 37.691 38.487 0.063 0.000 0.924 98 N HN 0.749 nan 8.380 nan 0.000 0.540 99 Q N 1.113 121.052 119.800 0.232 0.000 2.278 99 Q HA 0.563 4.908 4.340 0.007 0.000 0.257 99 Q C -0.589 175.484 176.000 0.123 0.000 0.928 99 Q CA -0.584 55.308 55.803 0.149 0.000 0.932 99 Q CB 1.026 29.799 28.738 0.058 0.000 1.221 99 Q HN 0.438 nan 8.270 nan 0.000 0.434 100 I N 5.862 126.379 120.570 -0.088 0.000 2.474 100 I HA 0.493 4.668 4.170 0.007 0.000 0.287 100 I C -0.990 175.129 176.117 0.003 0.000 1.048 100 I CA -0.395 60.680 61.300 -0.376 0.000 1.383 100 I CB 0.201 37.818 38.000 -0.638 0.000 1.412 100 I HN 0.756 nan 8.210 nan 0.000 0.531 101 F N 4.969 124.788 119.950 -0.219 0.000 2.686 101 F HA 0.802 5.334 4.527 0.007 0.000 0.311 101 F C -0.468 175.293 175.800 -0.065 0.000 1.128 101 F CA -0.947 56.980 58.000 -0.121 0.000 0.946 101 F CB 0.778 39.688 39.000 -0.149 0.000 1.336 101 F HN 0.455 nan 8.300 nan 0.000 0.457 102 G N 1.459 110.232 108.800 -0.044 0.000 2.389 102 G HA2 0.600 4.565 3.960 0.007 0.000 0.317 102 G HA3 0.600 4.565 3.960 0.007 0.000 0.317 102 G C -1.872 172.975 174.900 -0.089 0.000 1.137 102 G CA -0.882 44.142 45.100 -0.127 0.000 0.870 102 G HN 0.600 nan 8.290 nan 0.000 0.496 103 L N 2.153 123.306 121.223 -0.116 0.000 2.262 103 L HA 0.344 4.688 4.340 0.007 0.000 0.288 103 L C 1.071 177.997 176.870 0.095 0.000 1.035 103 L CA -0.333 54.531 54.840 0.039 0.000 0.820 103 L CB 1.363 43.496 42.059 0.124 0.000 1.204 103 L HN 0.619 nan 8.230 nan 0.000 0.424 104 S N 1.735 117.516 115.700 0.135 0.000 2.585 104 S HA 0.300 4.774 4.470 0.007 0.000 0.273 104 S C 0.563 175.217 174.600 0.090 0.000 1.339 104 S CA -0.260 57.970 58.200 0.051 0.000 1.028 104 S CB 1.322 64.539 63.200 0.029 0.000 0.906 104 S HN 0.726 nan 8.310 nan 0.000 0.528 105 E N 0.298 120.521 120.200 0.037 0.000 2.354 105 E HA 0.136 4.490 4.350 0.007 0.000 0.203 105 E C 0.024 176.640 176.600 0.027 0.000 0.841 105 E CA 0.577 57.015 56.400 0.064 0.000 1.046 105 E CB 0.875 30.592 29.700 0.028 0.000 1.040 105 E HN 0.889 nan 8.360 nan 0.000 0.504 106 T N -1.205 113.336 114.554 -0.022 0.000 2.912 106 T HA 0.527 4.881 4.350 0.007 0.000 0.299 106 T C -0.730 173.933 174.700 -0.063 0.000 1.052 106 T CA -0.798 61.287 62.100 -0.026 0.000 0.996 106 T CB 2.082 70.932 68.868 -0.029 0.000 1.070 106 T HN -0.114 nan 8.240 nan 0.000 0.465 107 E N 2.773 122.960 120.200 -0.022 0.000 3.074 107 E HA 0.272 4.626 4.350 0.007 0.000 0.287 107 E C -2.726 173.893 176.600 0.032 0.000 1.194 107 E CA -1.517 54.876 56.400 -0.012 0.000 0.836 107 E CB 1.601 31.321 29.700 0.033 0.000 1.468 107 E HN 0.593 nan 8.360 nan 0.000 0.383 108 P HA 0.356 nan 4.420 nan 0.000 0.275 108 P C 0.273 177.611 177.300 0.063 0.000 1.228 108 P CA 0.313 63.432 63.100 0.032 0.000 0.786 108 P CB 1.469 33.177 31.700 0.014 0.000 0.927 109 G N 1.025 109.865 108.800 0.067 0.000 2.539 109 G HA2 0.002 3.966 3.960 0.007 0.000 0.686 109 G HA3 0.002 3.966 3.960 0.007 0.000 0.686 109 G C 0.444 175.424 174.900 0.134 0.000 1.258 109 G CA 0.024 45.191 45.100 0.111 0.000 0.846 109 G HN 0.565 nan 8.290 nan 0.000 0.647 110 S N -0.306 115.500 115.700 0.176 0.000 2.503 110 S HA 0.160 4.635 4.470 0.007 0.000 0.217 110 S C 1.953 176.757 174.600 0.340 0.000 0.999 110 S CA 1.209 59.537 58.200 0.212 0.000 0.914 110 S CB -0.099 63.263 63.200 0.270 0.000 0.782 110 S HN 1.347 nan 8.310 nan 0.000 0.520 111 F N 2.025 122.079 119.950 0.173 0.000 2.134 111 F HA 0.014 4.545 4.527 0.006 0.000 0.299 111 F C 1.711 177.547 175.800 0.061 0.000 1.097 111 F CA 1.112 59.202 58.000 0.151 0.000 1.264 111 F CB -0.115 38.951 39.000 0.110 0.000 1.001 111 F HN 0.182 nan 8.300 nan 0.000 0.479 112 L N -0.601 120.762 121.223 0.234 0.000 2.179 112 L HA -0.123 4.221 4.340 0.007 0.000 0.208 112 L C 2.048 178.837 176.870 -0.135 0.000 1.096 112 L CA 1.307 56.128 54.840 -0.032 0.000 0.779 112 L CB -1.839 40.279 42.059 0.100 0.000 0.922 112 L HN 0.310 nan 8.230 nan 0.000 0.443 113 Y N -0.696 119.524 120.300 -0.133 0.000 2.151 113 Y HA -0.349 4.205 4.550 0.006 0.000 0.284 113 Y C 2.383 178.067 175.900 -0.360 0.000 1.166 113 Y CA 1.983 59.944 58.100 -0.232 0.000 1.163 113 Y CB -0.301 37.913 38.460 -0.411 0.000 0.974 113 Y HN 0.179 nan 8.280 nan 0.000 0.511 114 Y N -0.088 120.169 120.300 -0.073 0.000 2.314 114 Y HA 0.257 4.813 4.550 0.010 0.000 0.294 114 Y C 1.829 177.508 175.900 -0.368 0.000 1.119 114 Y CA 0.119 58.104 58.100 -0.192 0.000 1.179 114 Y CB -1.163 37.239 38.460 -0.097 0.000 1.025 114 Y HN 0.093 nan 8.280 nan 0.000 0.541 115 A N 2.409 124.954 122.820 -0.457 0.000 2.587 115 A HA -0.019 4.305 4.320 0.007 0.000 0.233 115 A C -1.281 175.914 177.584 -0.650 0.000 1.049 115 A CA -0.446 51.098 52.037 -0.821 0.000 0.754 115 A CB -0.320 17.830 19.000 -1.416 0.000 0.977 115 A HN 0.228 nan 8.150 nan 0.000 0.509 116 P HA 0.066 nan 4.420 nan 0.000 0.235 116 P C 0.135 177.006 177.300 -0.715 0.000 1.177 116 P CA 0.568 63.277 63.100 -0.652 0.000 0.785 116 P CB -0.115 31.027 31.700 -0.929 0.000 0.885 117 F N -0.818 118.666 119.950 -0.777 0.000 2.411 117 F HA 0.556 5.086 4.527 0.005 0.000 0.324 117 F C 0.998 176.548 175.800 -0.417 0.000 1.086 117 F CA -0.904 56.675 58.000 -0.702 0.000 1.028 117 F CB 0.026 38.582 39.000 -0.740 0.000 1.284 117 F HN -0.405 nan 8.300 nan 0.000 0.501 118 D N -0.168 120.196 120.400 -0.060 0.000 2.394 118 D HA 0.265 4.909 4.640 0.007 0.000 0.226 118 D C 0.826 177.019 176.300 -0.177 0.000 0.990 118 D CA 0.892 54.820 54.000 -0.121 0.000 0.902 118 D CB 0.647 41.548 40.800 0.168 0.000 1.038 118 D HN 0.747 nan 8.370 nan 0.000 0.499 119 G N -0.242 108.430 108.800 -0.212 0.000 2.870 119 G HA2 0.686 4.650 3.960 0.007 0.000 0.299 119 G HA3 0.686 4.650 3.960 0.007 0.000 0.299 119 G C -1.425 173.038 174.900 -0.729 0.000 1.324 119 G CA -0.569 44.060 45.100 -0.783 0.000 0.808 119 G HN -0.009 nan 8.290 nan 0.000 0.535 120 I N -0.148 119.752 120.570 -1.116 0.000 2.769 120 I HA 0.459 4.633 4.170 0.007 0.000 0.298 120 I C -1.325 174.431 176.117 -0.602 0.000 1.128 120 I CA -0.689 60.175 61.300 -0.726 0.000 1.031 120 I CB 2.748 40.418 38.000 -0.550 0.000 1.235 120 I HN 0.318 nan 8.210 nan 0.000 0.423 121 L N 4.396 125.302 121.223 -0.527 0.000 2.353 121 L HA 0.641 4.985 4.340 0.007 0.000 0.270 121 L C 0.161 176.797 176.870 -0.391 0.000 1.003 121 L CA -0.236 54.291 54.840 -0.521 0.000 0.862 121 L CB 1.111 42.637 42.059 -0.888 0.000 1.221 121 L HN 0.741 nan 8.230 nan 0.000 0.430 122 G N 4.296 112.983 108.800 -0.187 0.000 2.403 122 G HA2 0.404 4.368 3.960 0.007 0.000 0.259 122 G HA3 0.404 4.368 3.960 0.007 0.000 0.259 122 G C 0.123 174.970 174.900 -0.090 0.000 1.244 122 G CA -0.403 44.652 45.100 -0.075 0.000 0.849 122 G HN 0.715 nan 8.290 nan 0.000 0.532 123 L N 1.510 122.703 121.223 -0.050 0.000 3.122 123 L HA 0.361 4.705 4.340 0.007 0.000 0.274 123 L C 1.360 178.402 176.870 0.286 0.000 1.222 123 L CA -0.246 54.564 54.840 -0.050 0.000 1.028 123 L CB 0.108 41.972 42.059 -0.325 0.000 1.386 123 L HN 0.598 nan 8.230 nan 0.000 0.578 124 A N -1.023 121.933 122.820 0.227 0.000 2.378 124 A HA 0.587 4.911 4.320 0.007 0.000 0.293 124 A C -0.735 176.861 177.584 0.020 0.000 1.250 124 A CA -0.319 51.838 52.037 0.200 0.000 0.915 124 A CB 0.135 19.236 19.000 0.169 0.000 1.402 124 A HN 0.106 nan 8.150 nan 0.000 0.502 125 Y N -0.220 119.944 120.300 -0.226 0.000 2.379 125 Y HA 0.204 4.758 4.550 0.007 0.000 0.337 125 Y C -1.193 174.644 175.900 -0.105 0.000 1.238 125 Y CA -1.117 56.876 58.100 -0.179 0.000 1.405 125 Y CB 0.325 38.619 38.460 -0.277 0.000 1.310 125 Y HN 0.453 nan 8.280 nan 0.000 0.569 126 P HA -0.184 nan 4.420 nan 0.000 0.225 126 P C 1.375 178.682 177.300 0.012 0.000 1.148 126 P CA 1.738 64.865 63.100 0.045 0.000 0.779 126 P CB 0.008 31.740 31.700 0.054 0.000 0.780 127 S N 0.183 115.889 115.700 0.010 0.000 2.507 127 S HA -0.096 4.379 4.470 0.007 0.000 0.235 127 S C 1.446 175.988 174.600 -0.097 0.000 0.988 127 S CA 0.651 58.821 58.200 -0.050 0.000 0.944 127 S CB -1.261 61.893 63.200 -0.077 0.000 0.762 127 S HN 0.346 nan 8.310 nan 0.000 0.526 128 I N -1.186 119.317 120.570 -0.111 0.000 3.936 128 I HA 0.456 4.630 4.170 0.007 0.000 0.330 128 I C 0.132 176.187 176.117 -0.104 0.000 1.509 128 I CA -0.609 60.595 61.300 -0.160 0.000 1.126 128 I CB 0.354 38.165 38.000 -0.315 0.000 1.115 128 I HN 0.159 nan 8.210 nan 0.000 0.424 129 S N 2.468 118.130 115.700 -0.063 0.000 2.465 129 S HA 0.686 5.161 4.470 0.007 0.000 0.279 129 S C 0.598 175.167 174.600 -0.052 0.000 1.201 129 S CA -0.263 57.914 58.200 -0.039 0.000 1.053 129 S CB 0.654 63.847 63.200 -0.011 0.000 0.953 129 S HN 0.512 nan 8.310 nan 0.000 0.488 130 A N 4.308 127.091 122.820 -0.062 0.000 2.462 130 A HA 0.498 4.822 4.320 0.007 0.000 0.243 130 A C 1.264 178.813 177.584 -0.058 0.000 1.076 130 A CA 0.382 52.373 52.037 -0.076 0.000 0.773 130 A CB -0.440 18.499 19.000 -0.102 0.000 1.010 130 A HN 1.698 nan 8.150 nan 0.000 0.493 131 S N 0.334 115.998 115.700 -0.059 0.000 3.146 131 S HA -0.201 4.273 4.470 0.007 0.000 0.285 131 S C 1.548 176.124 174.600 -0.040 0.000 1.293 131 S CA 1.819 59.988 58.200 -0.052 0.000 1.137 131 S CB -1.725 61.440 63.200 -0.059 0.000 1.357 131 S HN 2.813 nan 8.310 nan 0.000 0.678 132 G N 0.364 109.143 108.800 -0.035 0.000 2.175 132 G HA2 -0.113 3.851 3.960 0.007 0.000 0.265 132 G HA3 -0.113 3.851 3.960 0.007 0.000 0.265 132 G C 0.229 175.120 174.900 -0.016 0.000 0.979 132 G CA 0.609 45.696 45.100 -0.021 0.000 0.663 132 G HN 2.027 nan 8.290 nan 0.000 0.533 133 A N 0.538 123.342 122.820 -0.027 0.000 2.548 133 A HA 0.513 4.837 4.320 0.007 0.000 0.247 133 A C 1.035 178.613 177.584 -0.010 0.000 1.067 133 A CA 1.259 53.275 52.037 -0.035 0.000 0.757 133 A CB 0.104 19.072 19.000 -0.054 0.000 0.996 133 A HN 0.915 nan 8.150 nan 0.000 0.504 134 T N 6.218 120.771 114.554 -0.002 0.000 2.867 134 T HA 0.300 4.654 4.350 0.007 0.000 0.297 134 T C -2.176 172.539 174.700 0.024 0.000 0.989 134 T CA 0.034 62.148 62.100 0.024 0.000 1.159 134 T CB 0.071 68.966 68.868 0.044 0.000 0.928 134 T HN 0.516 nan 8.240 nan 0.000 0.538 135 P HA 0.192 nan 4.420 nan 0.000 0.274 135 P C 1.102 178.426 177.300 0.041 0.000 1.237 135 P CA -0.545 62.577 63.100 0.035 0.000 0.793 135 P CB 0.528 32.259 31.700 0.051 0.000 0.977 136 V N 1.136 121.062 119.914 0.020 0.000 2.252 136 V HA -0.290 3.835 4.120 0.007 0.000 0.249 136 V C 1.988 178.126 176.094 0.074 0.000 1.056 136 V CA 2.034 64.349 62.300 0.024 0.000 1.022 136 V CB -1.269 30.541 31.823 -0.023 0.000 0.641 136 V HN 0.559 nan 8.190 nan 0.000 0.445 137 F N 0.947 120.869 119.950 -0.046 0.000 2.171 137 F HA -0.214 4.318 4.527 0.008 0.000 0.300 137 F C 2.067 177.930 175.800 0.106 0.000 1.090 137 F CA 2.126 60.127 58.000 0.001 0.000 1.293 137 F CB -0.206 38.740 39.000 -0.089 0.000 1.013 137 F HN 0.256 nan 8.300 nan 0.000 0.486 138 D N -0.391 120.074 120.400 0.108 0.000 2.117 138 D HA -0.212 4.432 4.640 0.007 0.000 0.197 138 D C 1.873 178.205 176.300 0.053 0.000 0.987 138 D CA 1.367 55.426 54.000 0.099 0.000 0.829 138 D CB -0.286 40.580 40.800 0.110 0.000 0.961 138 D HN 0.175 nan 8.370 nan 0.000 0.460 139 N N -0.259 118.458 118.700 0.029 0.000 2.244 139 N HA -0.053 4.691 4.740 0.007 0.000 0.183 139 N C 1.522 177.016 175.510 -0.027 0.000 1.016 139 N CA 0.617 53.677 53.050 0.015 0.000 0.866 139 N CB -0.008 38.499 38.487 0.033 0.000 0.980 139 N HN 0.153 nan 8.380 nan 0.000 0.430 140 L N -1.147 120.030 121.223 -0.077 0.000 2.056 140 L HA -0.123 4.221 4.340 0.007 0.000 0.207 140 L C 2.306 179.114 176.870 -0.103 0.000 1.078 140 L CA 0.863 55.638 54.840 -0.108 0.000 0.749 140 L CB -0.507 41.465 42.059 -0.145 0.000 0.901 140 L HN 0.398 nan 8.230 nan 0.000 0.433 141 W N 1.804 122.898 121.300 -0.345 0.000 2.355 141 W HA -0.213 4.451 4.660 0.007 0.000 0.309 141 W C 1.863 178.311 176.519 -0.119 0.000 1.206 141 W CA 1.528 58.722 57.345 -0.251 0.000 1.284 141 W CB -0.016 29.275 29.460 -0.282 0.000 1.145 141 W HN 0.253 nan 8.180 nan 0.000 0.502 142 D N -0.047 120.280 120.400 -0.121 0.000 2.263 142 D HA -0.183 4.461 4.640 0.007 0.000 0.208 142 D C 1.640 177.829 176.300 -0.185 0.000 0.971 142 D CA 1.395 55.303 54.000 -0.154 0.000 0.867 142 D CB -0.416 40.368 40.800 -0.027 0.000 0.929 142 D HN 0.438 nan 8.370 nan 0.000 0.492 143 Q N -0.884 118.815 119.800 -0.168 0.000 2.219 143 Q HA 0.295 4.640 4.340 0.007 0.000 0.209 143 Q C 0.902 176.798 176.000 -0.174 0.000 0.854 143 Q CA 0.187 55.908 55.803 -0.136 0.000 0.960 143 Q CB 1.084 29.778 28.738 -0.073 0.000 1.116 143 Q HN 0.175 nan 8.270 nan 0.000 0.500 144 G N 1.532 110.162 108.800 -0.283 0.000 2.283 144 G HA2 -0.283 3.681 3.960 0.007 0.000 0.280 144 G HA3 -0.283 3.681 3.960 0.007 0.000 0.280 144 G C 0.557 175.376 174.900 -0.134 0.000 1.029 144 G CA 0.318 45.245 45.100 -0.289 0.000 0.840 144 G HN 0.409 nan 8.290 nan 0.000 0.505 145 L N -1.074 120.096 121.223 -0.087 0.000 2.478 145 L HA 0.204 4.548 4.340 0.007 0.000 0.223 145 L C 1.268 178.161 176.870 0.037 0.000 1.140 145 L CA 0.934 55.762 54.840 -0.020 0.000 0.842 145 L CB -0.241 41.806 42.059 -0.019 0.000 0.953 145 L HN 0.429 nan 8.230 nan 0.000 0.452 146 V N -6.109 113.852 119.914 0.078 0.000 2.925 146 V HA 0.419 4.544 4.120 0.007 0.000 0.311 146 V C 0.688 176.939 176.094 0.262 0.000 1.104 146 V CA -0.610 61.802 62.300 0.187 0.000 0.954 146 V CB 1.679 33.653 31.823 0.251 0.000 1.022 146 V HN 0.014 nan 8.190 nan 0.000 0.427 147 S N 1.930 117.788 115.700 0.263 0.000 2.388 147 S HA 0.083 4.557 4.470 0.007 0.000 0.223 147 S C 0.517 175.368 174.600 0.418 0.000 1.034 147 S CA 0.479 58.844 58.200 0.276 0.000 0.963 147 S CB -0.332 62.978 63.200 0.184 0.000 0.827 147 S HN 0.895 nan 8.310 nan 0.000 0.481 148 Q N 0.886 120.901 119.800 0.359 0.000 2.342 148 Q HA 0.433 4.777 4.340 0.007 0.000 0.267 148 Q C -1.339 174.725 176.000 0.107 0.000 1.038 148 Q CA -0.578 55.361 55.803 0.228 0.000 0.832 148 Q CB 1.253 30.086 28.738 0.159 0.000 1.323 148 Q HN -0.079 nan 8.270 nan 0.000 0.448 149 D N 2.345 122.525 120.400 -0.365 0.000 2.982 149 D HA 0.193 4.837 4.640 0.007 0.000 0.238 149 D C -1.229 175.103 176.300 0.052 0.000 1.168 149 D CA 0.022 53.672 54.000 -0.583 0.000 0.947 149 D CB -0.448 39.521 40.800 -1.385 0.000 1.147 149 D HN 0.375 nan 8.370 nan 0.000 0.450 150 L N -1.613 119.775 121.223 0.275 0.000 2.403 150 L HA 0.825 5.169 4.340 0.007 0.000 0.253 150 L C -1.152 175.774 176.870 0.092 0.000 1.045 150 L CA -1.357 53.539 54.840 0.093 0.000 0.845 150 L CB 1.267 43.347 42.059 0.036 0.000 1.447 150 L HN -0.135 nan 8.230 nan 0.000 0.411 151 F N -1.353 118.444 119.950 -0.255 0.000 2.613 151 F HA 0.944 5.474 4.527 0.006 0.000 0.310 151 F C -0.527 175.187 175.800 -0.143 0.000 1.085 151 F CA -0.587 57.257 58.000 -0.259 0.000 0.945 151 F CB 1.503 40.202 39.000 -0.502 0.000 1.298 151 F HN 0.822 nan 8.300 nan 0.000 0.455 152 S N 1.133 116.842 115.700 0.015 0.000 2.548 152 S HA 0.900 5.375 4.470 0.007 0.000 0.286 152 S C -1.762 172.728 174.600 -0.183 0.000 1.098 152 S CA -0.687 57.376 58.200 -0.228 0.000 0.930 152 S CB 1.750 64.811 63.200 -0.232 0.000 1.070 152 S HN 0.883 nan 8.310 nan 0.000 0.480 153 V N 3.183 122.876 119.914 -0.369 0.000 2.588 153 V HA 0.547 4.672 4.120 0.007 0.000 0.304 153 V C -1.466 174.455 176.094 -0.288 0.000 1.042 153 V CA -0.714 61.450 62.300 -0.227 0.000 0.877 153 V CB 1.332 33.114 31.823 -0.068 0.000 0.996 153 V HN 0.955 nan 8.190 nan 0.000 0.425 154 Y N 5.673 125.815 120.300 -0.262 0.000 2.331 154 Y HA 0.757 5.312 4.550 0.007 0.000 0.334 154 Y C -1.219 174.565 175.900 -0.193 0.000 0.960 154 Y CA -0.875 57.121 58.100 -0.174 0.000 1.130 154 Y CB 1.444 39.756 38.460 -0.246 0.000 1.164 154 Y HN 0.566 nan 8.280 nan 0.000 0.458 155 L N 6.584 127.195 121.223 -1.020 0.000 2.313 155 L HA 0.537 4.881 4.340 0.007 0.000 0.283 155 L C 0.174 176.513 176.870 -0.886 0.000 1.013 155 L CA -0.910 53.398 54.840 -0.887 0.000 0.816 155 L CB 1.894 43.394 42.059 -0.931 0.000 1.236 155 L HN 0.792 nan 8.230 nan 0.000 0.419 156 S N 1.625 117.049 115.700 -0.460 0.000 2.645 156 S HA 0.589 5.063 4.470 0.007 0.000 0.266 156 S C 0.053 174.666 174.600 0.021 0.000 1.258 156 S CA -0.671 57.428 58.200 -0.168 0.000 0.990 156 S CB 1.710 64.947 63.200 0.061 0.000 0.967 156 S HN 0.524 nan 8.310 nan 0.000 0.556 157 S N 0.008 115.734 115.700 0.044 0.000 2.759 157 S HA 0.503 4.977 4.470 0.007 0.000 0.310 157 S C -0.119 174.499 174.600 0.030 0.000 1.123 157 S CA -0.951 57.273 58.200 0.042 0.000 0.959 157 S CB 0.494 63.708 63.200 0.024 0.000 1.172 157 S HN 0.896 nan 8.310 nan 0.000 0.539 158 N N 1.284 119.991 118.700 0.011 0.000 2.696 158 N HA -0.185 4.559 4.740 0.007 0.000 0.249 158 N C -1.066 174.430 175.510 -0.023 0.000 1.090 158 N CA 0.631 53.678 53.050 -0.006 0.000 0.716 158 N CB -1.189 37.299 38.487 0.001 0.000 1.020 158 N HN 0.635 nan 8.380 nan 0.000 0.548 159 D N -2.055 118.319 120.400 -0.043 0.000 3.012 159 D HA -0.161 4.483 4.640 0.007 0.000 0.222 159 D C -0.511 175.757 176.300 -0.052 0.000 1.167 159 D CA 1.367 55.320 54.000 -0.079 0.000 0.854 159 D CB -0.713 40.031 40.800 -0.094 0.000 1.107 159 D HN 0.525 nan 8.370 nan 0.000 0.421 160 D N -0.200 120.192 120.400 -0.014 0.000 2.313 160 D HA 0.310 4.954 4.640 0.007 0.000 0.247 160 D C 0.786 177.095 176.300 0.015 0.000 1.094 160 D CA -0.110 53.895 54.000 0.008 0.000 0.925 160 D CB 0.862 41.688 40.800 0.044 0.000 1.188 160 D HN 0.146 nan 8.370 nan 0.000 0.430 161 S N -0.705 115.006 115.700 0.017 0.000 2.614 161 S HA 0.574 5.049 4.470 0.007 0.000 0.265 161 S C 1.092 175.740 174.600 0.081 0.000 1.303 161 S CA 0.041 58.254 58.200 0.022 0.000 1.000 161 S CB 1.669 64.873 63.200 0.007 0.000 0.935 161 S HN 0.738 nan 8.310 nan 0.000 0.551 162 G N -0.100 108.761 108.800 0.101 0.000 2.485 162 G HA2 -0.129 3.835 3.960 0.007 0.000 0.181 162 G HA3 -0.129 3.835 3.960 0.007 0.000 0.181 162 G C 0.028 175.087 174.900 0.264 0.000 0.999 162 G CA -0.149 45.068 45.100 0.195 0.000 0.721 162 G HN 0.862 nan 8.290 nan 0.000 0.486 163 S N 0.316 116.098 115.700 0.136 0.000 2.562 163 S HA 0.574 5.048 4.470 0.007 0.000 0.281 163 S C 0.386 174.987 174.600 0.002 0.000 1.333 163 S CA 0.470 58.677 58.200 0.010 0.000 1.052 163 S CB 1.765 64.980 63.200 0.024 0.000 0.884 163 S HN 1.612 nan 8.310 nan 0.000 0.506 164 V N -0.010 119.878 119.914 -0.042 0.000 3.087 164 V HA 0.771 4.896 4.120 0.007 0.000 0.306 164 V C -0.975 175.035 176.094 -0.140 0.000 1.187 164 V CA -0.951 61.293 62.300 -0.094 0.000 0.999 164 V CB 1.835 33.621 31.823 -0.063 0.000 1.049 164 V HN 0.489 nan 8.190 nan 0.000 0.431 165 V N 3.679 123.483 119.914 -0.184 0.000 2.378 165 V HA 0.533 4.657 4.120 0.007 0.000 0.288 165 V C -0.644 175.414 176.094 -0.061 0.000 1.016 165 V CA -0.323 61.880 62.300 -0.162 0.000 0.840 165 V CB 1.340 32.972 31.823 -0.319 0.000 0.994 165 V HN 0.773 nan 8.190 nan 0.000 0.431 166 L N 6.415 127.657 121.223 0.031 0.000 2.277 166 L HA 0.529 4.873 4.340 0.007 0.000 0.284 166 L C -0.311 176.659 176.870 0.167 0.000 1.028 166 L CA 0.095 54.994 54.840 0.098 0.000 0.835 166 L CB 1.210 43.351 42.059 0.138 0.000 1.215 166 L HN 0.511 nan 8.230 nan 0.000 0.425 167 L N 5.361 126.698 121.223 0.190 0.000 2.325 167 L HA 0.430 4.774 4.340 0.007 0.000 0.284 167 L C 1.260 178.347 176.870 0.362 0.000 1.089 167 L CA -0.060 54.975 54.840 0.325 0.000 0.836 167 L CB 0.419 42.666 42.059 0.313 0.000 1.184 167 L HN 0.872 nan 8.230 nan 0.000 0.444 168 G N 2.263 111.328 108.800 0.441 0.000 2.160 168 G HA2 -0.063 3.901 3.960 0.007 0.000 0.244 168 G HA3 -0.063 3.901 3.960 0.007 0.000 0.244 168 G C 0.187 175.240 174.900 0.255 0.000 1.022 168 G CA -0.098 45.224 45.100 0.370 0.000 0.741 168 G HN 1.135 nan 8.290 nan 0.000 0.508 169 G N -1.395 107.540 108.800 0.226 0.000 2.608 169 G HA2 0.722 4.687 3.960 0.007 0.000 0.291 169 G HA3 0.722 4.687 3.960 0.007 0.000 0.291 169 G C -1.277 173.751 174.900 0.214 0.000 1.425 169 G CA -0.655 44.565 45.100 0.200 0.000 0.787 169 G HN 0.748 nan 8.290 nan 0.000 0.484 170 I N 0.192 120.905 120.570 0.238 0.000 2.647 170 I HA 0.381 4.555 4.170 0.007 0.000 0.295 170 I C -1.519 174.774 176.117 0.293 0.000 1.078 170 I CA -0.750 60.750 61.300 0.333 0.000 1.048 170 I CB 2.783 40.982 38.000 0.332 0.000 1.239 170 I HN 0.337 nan 8.210 nan 0.000 0.421 171 D N 3.164 123.761 120.400 0.327 0.000 2.461 171 D HA 0.258 4.902 4.640 0.007 0.000 0.240 171 D C 0.540 176.834 176.300 -0.010 0.000 1.094 171 D CA -0.159 53.956 54.000 0.193 0.000 0.868 171 D CB 1.651 42.679 40.800 0.379 0.000 1.062 171 D HN 0.384 nan 8.370 nan 0.000 0.530 172 S N 1.195 116.843 115.700 -0.087 0.000 2.465 172 S HA -0.158 4.316 4.470 0.007 0.000 0.241 172 S C 1.794 176.045 174.600 -0.580 0.000 1.000 172 S CA 1.138 59.120 58.200 -0.363 0.000 0.964 172 S CB 0.073 63.142 63.200 -0.218 0.000 0.763 172 S HN 0.580 nan 8.310 nan 0.000 0.512 173 S N -0.218 115.218 115.700 -0.439 0.000 2.528 173 S HA 0.099 4.573 4.470 0.007 0.000 0.219 173 S C 1.166 175.392 174.600 -0.623 0.000 0.985 173 S CA -0.086 57.808 58.200 -0.509 0.000 0.914 173 S CB -0.321 62.600 63.200 -0.466 0.000 0.776 173 S HN 0.585 nan 8.310 nan 0.000 0.526 174 Y N 1.355 121.361 120.300 -0.490 0.000 2.490 174 Y HA 0.262 4.816 4.550 0.006 0.000 0.281 174 Y C 0.568 176.244 175.900 -0.373 0.000 1.174 174 Y CA -0.254 57.527 58.100 -0.532 0.000 1.295 174 Y CB 0.049 38.099 38.460 -0.683 0.000 1.062 174 Y HN 0.599 nan 8.280 nan 0.000 0.522 175 Y N -2.471 117.632 120.300 -0.328 0.000 2.677 175 Y HA 0.708 5.261 4.550 0.006 0.000 0.334 175 Y C -0.590 175.229 175.900 -0.135 0.000 1.154 175 Y CA -1.628 56.359 58.100 -0.187 0.000 1.070 175 Y CB 1.113 39.463 38.460 -0.183 0.000 1.294 175 Y HN -0.229 nan 8.280 nan 0.000 0.475 176 T N -0.627 114.004 114.554 0.128 0.000 2.893 176 T HA 0.731 5.085 4.350 0.007 0.000 0.291 176 T C 0.339 175.130 174.700 0.152 0.000 1.028 176 T CA -0.048 62.068 62.100 0.026 0.000 0.995 176 T CB 0.991 69.856 68.868 -0.006 0.000 1.051 176 T HN 2.322 nan 8.240 nan 0.000 0.470 177 G N 1.997 110.838 108.800 0.068 0.000 2.562 177 G HA2 -0.094 3.870 3.960 0.007 0.000 0.250 177 G HA3 -0.094 3.870 3.960 0.007 0.000 0.250 177 G C -0.057 174.966 174.900 0.205 0.000 1.269 177 G CA -0.120 45.039 45.100 0.098 0.000 0.919 177 G HN 1.220 nan 8.290 nan 0.000 0.574 178 S N -0.788 115.016 115.700 0.173 0.000 2.651 178 S HA 0.682 5.156 4.470 0.007 0.000 0.291 178 S C 0.513 175.155 174.600 0.070 0.000 1.141 178 S CA -0.561 57.752 58.200 0.188 0.000 1.027 178 S CB 1.175 64.450 63.200 0.125 0.000 1.043 178 S HN 0.637 nan 8.310 nan 0.000 0.530 179 L N 3.117 124.303 121.223 -0.062 0.000 2.380 179 L HA 0.335 4.679 4.340 0.007 0.000 0.273 179 L C 0.146 176.795 176.870 -0.369 0.000 1.138 179 L CA -0.346 54.246 54.840 -0.414 0.000 0.832 179 L CB 0.385 42.063 42.059 -0.635 0.000 1.124 179 L HN 0.527 nan 8.230 nan 0.000 0.454 180 N N 2.589 121.046 118.700 -0.406 0.000 2.400 180 N HA 0.303 5.047 4.740 0.007 0.000 0.288 180 N C -1.432 173.830 175.510 -0.414 0.000 1.024 180 N CA -0.459 52.465 53.050 -0.209 0.000 0.894 180 N CB 1.578 40.072 38.487 0.013 0.000 1.173 180 N HN 0.383 nan 8.380 nan 0.000 0.487 181 W N 1.116 122.414 121.300 -0.003 0.000 2.429 181 W HA 0.482 5.148 4.660 0.009 0.000 0.314 181 W C -0.214 176.301 176.519 -0.007 0.000 1.062 181 W CA -0.729 56.600 57.345 -0.026 0.000 1.211 181 W CB 1.112 30.561 29.460 -0.019 0.000 1.305 181 W HN 0.008 nan 8.180 nan 0.000 0.476 182 V N 5.329 125.357 119.914 0.190 0.000 2.448 182 V HA 0.384 4.508 4.120 0.007 0.000 0.295 182 V C -1.982 174.201 176.094 0.149 0.000 1.025 182 V CA -2.571 59.803 62.300 0.124 0.000 0.859 182 V CB 1.530 33.371 31.823 0.032 0.000 0.988 182 V HN 0.282 nan 8.190 nan 0.000 0.431 183 P HA 0.100 nan 4.420 nan 0.000 0.268 183 P C -0.206 177.161 177.300 0.112 0.000 1.204 183 P CA 0.063 63.230 63.100 0.111 0.000 0.768 183 P CB 0.533 32.278 31.700 0.074 0.000 0.842 184 V N 2.858 122.854 119.914 0.136 0.000 2.715 184 V HA 0.003 4.127 4.120 0.007 0.000 0.299 184 V C 1.853 177.976 176.094 0.047 0.000 1.054 184 V CA 1.045 63.423 62.300 0.129 0.000 1.077 184 V CB 0.706 32.614 31.823 0.141 0.000 0.972 184 V HN 0.783 nan 8.190 nan 0.000 0.484 185 S N 3.818 119.536 115.700 0.031 0.000 2.427 185 S HA 0.129 4.604 4.470 0.007 0.000 0.224 185 S C 0.337 174.919 174.600 -0.030 0.000 1.047 185 S CA 0.101 58.306 58.200 0.007 0.000 0.953 185 S CB 0.380 63.591 63.200 0.019 0.000 0.824 185 S HN 0.447 nan 8.310 nan 0.000 0.502 186 V N 2.311 122.191 119.914 -0.055 0.000 2.569 186 V HA 0.408 4.532 4.120 0.007 0.000 0.301 186 V C -1.167 174.782 176.094 -0.242 0.000 1.044 186 V CA -0.813 61.422 62.300 -0.109 0.000 0.874 186 V CB 1.729 33.525 31.823 -0.045 0.000 1.002 186 V HN 0.365 nan 8.190 nan 0.000 0.424 187 E N 3.180 123.128 120.200 -0.420 0.000 2.070 187 E HA 0.569 4.923 4.350 0.007 0.000 0.282 187 E C 0.727 176.872 176.600 -0.759 0.000 1.104 187 E CA 0.412 56.243 56.400 -0.948 0.000 0.876 187 E CB 1.393 30.463 29.700 -1.051 0.000 1.055 187 E HN 0.921 nan 8.360 nan 0.000 0.401 188 G N 2.970 111.373 108.800 -0.662 0.000 3.958 188 G HA2 -0.028 3.937 3.960 0.007 0.000 0.127 188 G HA3 -0.028 3.937 3.960 0.007 0.000 0.127 188 G C -0.713 174.009 174.900 -0.296 0.000 1.260 188 G CA -0.306 44.553 45.100 -0.402 0.000 1.105 188 G HN 0.346 nan 8.290 nan 0.000 0.431 189 Y N -0.479 119.757 120.300 -0.108 0.000 2.418 189 Y HA 0.594 5.149 4.550 0.008 0.000 0.327 189 Y C -0.381 175.511 175.900 -0.014 0.000 1.309 189 Y CA -0.794 57.314 58.100 0.013 0.000 1.423 189 Y CB 0.724 39.227 38.460 0.071 0.000 1.423 189 Y HN 0.254 nan 8.280 nan 0.000 0.532 190 W N 2.020 123.553 121.300 0.387 0.000 2.085 190 W HA 0.369 5.034 4.660 0.007 0.000 0.392 190 W C -0.268 176.374 176.519 0.205 0.000 0.862 190 W CA -0.281 57.262 57.345 0.331 0.000 1.542 190 W CB 0.127 29.831 29.460 0.407 0.000 1.672 190 W HN 0.236 nan 8.180 nan 0.000 0.309 191 Q N 3.908 123.870 119.800 0.270 0.000 2.257 191 Q HA 0.584 4.928 4.340 0.007 0.000 0.255 191 Q C -0.189 175.881 176.000 0.116 0.000 0.920 191 Q CA -0.459 55.438 55.803 0.158 0.000 0.927 191 Q CB 0.974 29.786 28.738 0.123 0.000 1.229 191 Q HN 0.592 nan 8.270 nan 0.000 0.433 192 I N -0.873 119.740 120.570 0.072 0.000 3.145 192 I HA 0.605 4.779 4.170 0.007 0.000 0.313 192 I C -0.729 175.395 176.117 0.012 0.000 1.122 192 I CA -1.026 60.297 61.300 0.038 0.000 0.987 192 I CB 2.535 40.537 38.000 0.003 0.000 1.236 192 I HN 0.273 nan 8.210 nan 0.000 0.453 193 T N 3.883 118.440 114.554 0.007 0.000 2.743 193 T HA 0.410 4.765 4.350 0.007 0.000 0.292 193 T C -0.301 174.388 174.700 -0.019 0.000 0.972 193 T CA -0.305 61.794 62.100 -0.001 0.000 0.967 193 T CB 0.649 69.522 68.868 0.008 0.000 0.926 193 T HN 0.363 nan 8.240 nan 0.000 0.459 194 L N 4.210 125.407 121.223 -0.044 0.000 2.283 194 L HA 0.208 4.553 4.340 0.007 0.000 0.287 194 L C 0.739 177.570 176.870 -0.066 0.000 1.073 194 L CA -0.427 54.372 54.840 -0.068 0.000 0.822 194 L CB 0.847 42.820 42.059 -0.143 0.000 1.186 194 L HN 0.665 nan 8.230 nan 0.000 0.436 195 D N 1.509 121.888 120.400 -0.036 0.000 2.097 195 D HA -0.066 4.578 4.640 0.007 0.000 0.195 195 D C 0.674 176.931 176.300 -0.072 0.000 0.989 195 D CA 1.249 55.227 54.000 -0.036 0.000 0.827 195 D CB 0.389 41.182 40.800 -0.011 0.000 0.966 195 D HN 0.642 nan 8.370 nan 0.000 0.456 196 S N -1.744 113.895 115.700 -0.102 0.000 2.656 196 S HA 0.564 5.039 4.470 0.007 0.000 0.265 196 S C -1.195 173.257 174.600 -0.248 0.000 1.132 196 S CA -1.019 57.085 58.200 -0.159 0.000 0.819 196 S CB 1.177 64.309 63.200 -0.114 0.000 1.119 196 S HN 0.012 nan 8.310 nan 0.000 0.476 197 I N 0.458 120.837 120.570 -0.319 0.000 2.686 197 I HA 0.718 4.893 4.170 0.007 0.000 0.295 197 I C -0.833 175.109 176.117 -0.291 0.000 1.114 197 I CA -0.445 60.565 61.300 -0.482 0.000 1.038 197 I CB 2.567 40.156 38.000 -0.684 0.000 1.238 197 I HN 0.749 nan 8.210 nan 0.000 0.420 198 T N 5.624 120.021 114.554 -0.261 0.000 2.894 198 T HA 0.564 4.919 4.350 0.007 0.000 0.309 198 T C -1.098 173.536 174.700 -0.110 0.000 1.208 198 T CA -0.587 61.423 62.100 -0.149 0.000 1.016 198 T CB 2.251 71.057 68.868 -0.103 0.000 1.192 198 T HN 0.479 nan 8.240 nan 0.000 0.491 199 M N 2.440 121.994 119.600 -0.077 0.000 2.263 199 M HA 0.306 4.791 4.480 0.007 0.000 0.295 199 M C -1.158 175.129 176.300 -0.022 0.000 1.028 199 M CA -0.455 54.821 55.300 -0.040 0.000 0.921 199 M CB 1.359 33.926 32.600 -0.054 0.000 1.601 199 M HN 0.678 nan 8.290 nan 0.000 0.440 200 D N 4.022 124.422 120.400 0.000 0.000 3.359 200 D HA -0.184 4.460 4.640 0.007 0.000 0.212 200 D C 1.030 177.325 176.300 -0.010 0.000 1.160 200 D CA 1.708 55.709 54.000 0.001 0.000 1.008 200 D CB -0.837 39.966 40.800 0.005 0.000 0.809 200 D HN 1.186 nan 8.370 nan 0.000 0.387 201 G N 1.002 109.795 108.800 -0.012 0.000 2.249 201 G HA2 -0.390 3.574 3.960 0.007 0.000 0.273 201 G HA3 -0.390 3.574 3.960 0.007 0.000 0.273 201 G C 0.334 175.219 174.900 -0.025 0.000 0.995 201 G CA 1.362 46.452 45.100 -0.016 0.000 0.671 201 G HN 0.543 nan 8.290 nan 0.000 0.539 202 E N -0.106 120.075 120.200 -0.031 0.000 2.179 202 E HA 0.584 4.938 4.350 0.007 0.000 0.275 202 E C 0.175 176.741 176.600 -0.056 0.000 0.945 202 E CA -0.333 56.044 56.400 -0.038 0.000 0.792 202 E CB 1.163 30.843 29.700 -0.034 0.000 1.125 202 E HN 0.009 nan 8.360 nan 0.000 0.397 203 T N 4.362 118.881 114.554 -0.058 0.000 4.219 203 T HA 0.082 4.437 4.350 0.007 0.000 0.263 203 T C 1.508 176.159 174.700 -0.081 0.000 1.217 203 T CA -0.027 62.027 62.100 -0.076 0.000 1.145 203 T CB -0.943 67.888 68.868 -0.062 0.000 1.298 203 T HN 0.497 nan 8.240 nan 0.000 0.999 204 I N -0.588 119.922 120.570 -0.100 0.000 2.953 204 I HA 0.203 4.378 4.170 0.007 0.000 0.271 204 I C 0.762 176.828 176.117 -0.085 0.000 1.286 204 I CA 0.210 61.450 61.300 -0.099 0.000 1.449 204 I CB -0.323 37.598 38.000 -0.133 0.000 1.086 204 I HN 0.441 nan 8.210 nan 0.000 0.483 205 A N -0.428 122.335 122.820 -0.094 0.000 2.522 205 A HA 0.387 4.711 4.320 0.007 0.000 0.294 205 A C 0.213 177.732 177.584 -0.108 0.000 1.001 205 A CA -0.165 51.849 52.037 -0.038 0.000 0.642 205 A CB -0.010 19.015 19.000 0.042 0.000 1.326 205 A HN 0.854 nan 8.150 nan 0.000 0.435 206 c N 1.366 119.948 118.600 -0.031 0.000 3.514 206 c HA 0.028 4.602 4.570 0.007 0.000 0.286 206 c C 0.686 174.722 174.090 -0.090 0.000 1.302 206 c CA 0.633 56.909 56.329 -0.089 0.000 2.239 206 c CB -3.026 39.263 42.510 -0.369 0.000 1.429 206 c HN 2.280 nan 8.230 nan 0.000 0.565 207 S N 1.664 117.341 115.700 -0.037 0.000 2.537 207 S HA 0.588 5.062 4.470 0.007 0.000 0.275 207 S C 1.328 175.917 174.600 -0.019 0.000 1.272 207 S CA 0.535 58.714 58.200 -0.034 0.000 1.050 207 S CB 1.629 64.816 63.200 -0.022 0.000 0.961 207 S HN 2.563 nan 8.310 nan 0.000 0.496 208 G N 1.649 110.435 108.800 -0.023 0.000 2.184 208 G HA2 0.217 4.181 3.960 0.007 0.000 0.264 208 G HA3 0.217 4.181 3.960 0.007 0.000 0.264 208 G C 1.073 175.965 174.900 -0.014 0.000 0.975 208 G CA 0.199 45.291 45.100 -0.013 0.000 0.642 208 G HN 2.539 nan 8.290 nan 0.000 0.536 209 G N -2.052 106.730 108.800 -0.029 0.000 2.730 209 G HA2 0.367 4.331 3.960 0.007 0.000 0.686 209 G HA3 0.367 4.331 3.960 0.007 0.000 0.686 209 G C 0.533 175.421 174.900 -0.020 0.000 1.343 209 G CA 0.583 45.661 45.100 -0.037 0.000 0.826 209 G HN 2.433 nan 8.290 nan 0.000 0.582 210 c N -1.028 117.549 118.600 -0.039 0.000 3.311 210 c HA 0.945 5.519 4.570 0.007 0.000 0.366 210 c C -0.568 173.535 174.090 0.022 0.000 1.694 210 c CA -1.107 55.231 56.329 0.014 0.000 1.244 210 c CB 1.713 44.244 42.510 0.035 0.000 2.038 210 c HN 1.053 nan 8.230 nan 0.000 0.436 211 Q N 0.853 120.709 119.800 0.093 0.000 2.316 211 Q HA 0.722 5.067 4.340 0.007 0.000 0.264 211 Q C -0.293 175.778 176.000 0.119 0.000 0.987 211 Q CA 0.106 55.956 55.803 0.080 0.000 0.852 211 Q CB 2.005 30.790 28.738 0.077 0.000 1.287 211 Q HN 1.103 nan 8.270 nan 0.000 0.448 212 A N 2.729 125.583 122.820 0.057 0.000 2.479 212 A HA 0.892 5.216 4.320 0.007 0.000 0.296 212 A C -0.684 176.908 177.584 0.013 0.000 1.121 212 A CA -0.758 51.316 52.037 0.061 0.000 0.743 212 A CB 1.249 20.233 19.000 -0.026 0.000 1.323 212 A HN 0.746 nan 8.150 nan 0.000 0.415 213 I N -1.645 118.922 120.570 -0.006 0.000 2.740 213 I HA 0.792 4.966 4.170 0.007 0.000 0.303 213 I C -1.180 174.950 176.117 0.022 0.000 1.044 213 I CA -1.148 60.165 61.300 0.022 0.000 1.064 213 I CB 2.187 40.145 38.000 -0.070 0.000 1.249 213 I HN 0.219 nan 8.210 nan 0.000 0.433 214 V N 3.463 123.456 119.914 0.132 0.000 2.348 214 V HA 0.303 4.427 4.120 0.007 0.000 0.270 214 V C -0.734 175.469 176.094 0.183 0.000 1.037 214 V CA 0.103 62.469 62.300 0.111 0.000 0.872 214 V CB 0.691 32.587 31.823 0.123 0.000 1.002 214 V HN 0.710 nan 8.190 nan 0.000 0.464 215 D N 3.337 123.797 120.400 0.101 0.000 2.454 215 D HA 0.224 4.868 4.640 0.007 0.000 0.247 215 D C 1.310 177.650 176.300 0.066 0.000 1.129 215 D CA -0.116 53.943 54.000 0.097 0.000 0.877 215 D CB 1.969 42.813 40.800 0.074 0.000 1.082 215 D HN 0.603 nan 8.370 nan 0.000 0.537 216 T N -0.043 114.539 114.554 0.046 0.000 2.929 216 T HA -0.041 4.313 4.350 0.007 0.000 0.271 216 T C 1.811 176.529 174.700 0.030 0.000 1.085 216 T CA 0.898 62.999 62.100 0.001 0.000 1.125 216 T CB -0.087 68.761 68.868 -0.032 0.000 0.874 216 T HN 0.322 nan 8.240 nan 0.000 0.494 217 G N 0.527 109.356 108.800 0.047 0.000 2.650 217 G HA2 0.155 4.119 3.960 0.007 0.000 0.214 217 G HA3 0.155 4.119 3.960 0.007 0.000 0.214 217 G C 0.491 175.443 174.900 0.087 0.000 1.136 217 G CA 0.213 45.343 45.100 0.050 0.000 0.789 217 G HN 0.525 nan 8.290 nan 0.000 0.536 218 T N 0.265 114.872 114.554 0.088 0.000 2.797 218 T HA 0.391 4.745 4.350 0.007 0.000 0.279 218 T C 1.186 175.952 174.700 0.110 0.000 0.991 218 T CA -0.429 61.729 62.100 0.097 0.000 0.979 218 T CB 1.865 70.774 68.868 0.068 0.000 0.943 218 T HN 0.047 nan 8.240 nan 0.000 0.444 219 S N 2.726 118.506 115.700 0.134 0.000 2.377 219 S HA 0.145 4.619 4.470 0.007 0.000 0.223 219 S C 0.913 175.575 174.600 0.103 0.000 1.030 219 S CA 0.516 58.802 58.200 0.143 0.000 0.970 219 S CB -0.095 63.200 63.200 0.160 0.000 0.830 219 S HN 0.482 nan 8.310 nan 0.000 0.473 220 L N 0.488 121.763 121.223 0.086 0.000 2.492 220 L HA 0.506 4.850 4.340 0.007 0.000 0.263 220 L C -0.528 176.365 176.870 0.038 0.000 1.062 220 L CA -1.085 53.787 54.840 0.053 0.000 0.817 220 L CB 0.327 42.426 42.059 0.067 0.000 1.441 220 L HN 0.121 nan 8.230 nan 0.000 0.493 221 L N 0.976 122.200 121.223 0.000 0.000 2.264 221 L HA 0.422 4.766 4.340 0.007 0.000 0.289 221 L C 0.048 176.998 176.870 0.133 0.000 1.044 221 L CA 0.212 55.075 54.840 0.038 0.000 0.807 221 L CB 0.808 42.778 42.059 -0.149 0.000 1.192 221 L HN 0.712 nan 8.230 nan 0.000 0.425 222 T N 1.283 115.918 114.554 0.134 0.000 2.908 222 T HA 0.980 5.334 4.350 0.007 0.000 0.290 222 T C -0.224 174.406 174.700 -0.116 0.000 1.034 222 T CA -0.274 61.844 62.100 0.029 0.000 1.010 222 T CB 1.989 70.853 68.868 -0.007 0.000 1.068 222 T HN 0.811 nan 8.240 nan 0.000 0.481 223 G N 1.084 109.610 108.800 -0.457 0.000 2.645 223 G HA2 0.734 4.698 3.960 0.007 0.000 0.292 223 G HA3 0.734 4.698 3.960 0.007 0.000 0.292 223 G C -3.304 171.172 174.900 -0.706 0.000 1.415 223 G CA -1.503 42.846 45.100 -1.252 0.000 0.785 223 G HN 0.705 nan 8.290 nan 0.000 0.483 224 P HA 0.087 nan 4.420 nan 0.000 0.271 224 P C 1.392 178.528 177.300 -0.272 0.000 1.220 224 P CA 0.390 63.275 63.100 -0.358 0.000 0.768 224 P CB 1.262 32.798 31.700 -0.273 0.000 0.848 225 T N 0.515 114.969 114.554 -0.166 0.000 2.714 225 T HA -0.265 4.090 4.350 0.007 0.000 0.268 225 T C 1.822 176.475 174.700 -0.077 0.000 1.036 225 T CA 2.268 64.306 62.100 -0.103 0.000 1.148 225 T CB -1.368 67.461 68.868 -0.065 0.000 0.856 225 T HN 0.502 nan 8.240 nan 0.000 0.462 226 S N 2.421 118.078 115.700 -0.070 0.000 2.355 226 S HA 0.169 4.643 4.470 0.007 0.000 0.222 226 S C 2.489 177.070 174.600 -0.031 0.000 1.031 226 S CA 0.864 59.041 58.200 -0.040 0.000 0.993 226 S CB -0.975 62.210 63.200 -0.025 0.000 0.859 226 S HN 0.844 nan 8.310 nan 0.000 0.453 227 A N 1.629 124.427 122.820 -0.037 0.000 1.970 227 A HA 0.226 4.550 4.320 0.007 0.000 0.216 227 A C 2.190 179.777 177.584 0.005 0.000 1.170 227 A CA 0.866 52.922 52.037 0.032 0.000 0.645 227 A CB -0.567 18.535 19.000 0.171 0.000 0.816 227 A HN 0.485 nan 8.150 nan 0.000 0.447 228 I N 0.375 120.900 120.570 -0.076 0.000 2.208 228 I HA -0.262 3.912 4.170 0.007 0.000 0.245 228 I C 2.941 179.021 176.117 -0.061 0.000 1.097 228 I CA 1.462 62.723 61.300 -0.064 0.000 1.363 228 I CB -1.601 36.360 38.000 -0.065 0.000 1.051 228 I HN 0.364 nan 8.210 nan 0.000 0.413 229 A N 1.313 124.105 122.820 -0.046 0.000 1.917 229 A HA -0.255 4.070 4.320 0.007 0.000 0.219 229 A C 2.071 179.626 177.584 -0.048 0.000 1.182 229 A CA 2.161 54.176 52.037 -0.037 0.000 0.633 229 A CB -0.805 18.179 19.000 -0.026 0.000 0.819 229 A HN 0.445 nan 8.150 nan 0.000 0.448 230 N N 0.289 118.960 118.700 -0.048 0.000 2.069 230 N HA -0.121 4.624 4.740 0.007 0.000 0.191 230 N C 1.577 177.027 175.510 -0.100 0.000 1.031 230 N CA 1.737 54.754 53.050 -0.055 0.000 0.852 230 N CB -0.540 37.925 38.487 -0.037 0.000 1.018 230 N HN 0.599 nan 8.380 nan 0.000 0.423 231 I N 0.949 121.426 120.570 -0.156 0.000 2.226 231 I HA -0.240 3.934 4.170 0.007 0.000 0.245 231 I C 2.138 178.092 176.117 -0.272 0.000 1.100 231 I CA 0.927 62.044 61.300 -0.305 0.000 1.374 231 I CB -0.291 37.375 38.000 -0.556 0.000 1.057 231 I HN 0.102 nan 8.210 nan 0.000 0.413 232 Q N 0.386 120.078 119.800 -0.180 0.000 2.112 232 Q HA -0.197 4.148 4.340 0.007 0.000 0.206 232 Q C 2.430 178.401 176.000 -0.047 0.000 0.987 232 Q CA 1.720 57.476 55.803 -0.078 0.000 0.858 232 Q CB -0.562 28.162 28.738 -0.023 0.000 0.905 232 Q HN 0.416 nan 8.270 nan 0.000 0.420 233 S N 1.059 116.726 115.700 -0.055 0.000 2.345 233 S HA -0.120 4.355 4.470 0.007 0.000 0.220 233 S C 1.392 175.971 174.600 -0.035 0.000 1.031 233 S CA 1.209 59.389 58.200 -0.034 0.000 0.996 233 S CB -0.157 63.023 63.200 -0.033 0.000 0.882 233 S HN 0.344 nan 8.310 nan 0.000 0.445 234 D N 1.416 121.777 120.400 -0.064 0.000 2.265 234 D HA -0.083 4.561 4.640 0.007 0.000 0.208 234 D C 1.631 177.909 176.300 -0.037 0.000 0.977 234 D CA 0.945 54.909 54.000 -0.061 0.000 0.871 234 D CB -0.260 40.478 40.800 -0.102 0.000 0.925 234 D HN 0.644 nan 8.370 nan 0.000 0.485 235 I N -4.575 115.975 120.570 -0.034 0.000 4.018 235 I HA 0.365 4.539 4.170 0.007 0.000 0.337 235 I C 1.006 177.168 176.117 0.076 0.000 1.327 235 I CA 0.343 61.669 61.300 0.043 0.000 1.100 235 I CB 0.544 38.585 38.000 0.067 0.000 1.025 235 I HN -0.042 nan 8.210 nan 0.000 0.396 236 G N 1.982 110.809 108.800 0.046 0.000 2.165 236 G HA2 -0.087 3.877 3.960 0.007 0.000 0.226 236 G HA3 -0.087 3.877 3.960 0.007 0.000 0.226 236 G C 0.138 175.071 174.900 0.057 0.000 1.035 236 G CA -0.072 45.057 45.100 0.049 0.000 0.744 236 G HN 0.900 nan 8.290 nan 0.000 0.501 237 A N -0.446 122.406 122.820 0.054 0.000 2.301 237 A HA 0.907 5.231 4.320 0.007 0.000 0.312 237 A C 0.410 178.019 177.584 0.043 0.000 1.182 237 A CA 0.457 52.532 52.037 0.063 0.000 0.826 237 A CB 1.607 20.658 19.000 0.085 0.000 1.134 237 A HN 1.513 nan 8.150 nan 0.000 0.501 238 S N 0.827 116.553 115.700 0.044 0.000 2.541 238 S HA 0.400 4.874 4.470 0.007 0.000 0.280 238 S C -0.735 173.886 174.600 0.035 0.000 1.112 238 S CA -0.533 57.687 58.200 0.033 0.000 0.925 238 S CB 1.273 64.490 63.200 0.028 0.000 1.067 238 S HN 0.778 nan 8.310 nan 0.000 0.479 239 E N 2.849 123.067 120.200 0.030 0.000 2.324 239 E HA 0.139 4.493 4.350 0.007 0.000 0.271 239 E C 0.398 177.013 176.600 0.026 0.000 1.028 239 E CA -0.280 56.138 56.400 0.029 0.000 0.890 239 E CB 0.439 30.154 29.700 0.024 0.000 1.004 239 E HN 0.622 nan 8.360 nan 0.000 0.431 240 N N 2.003 120.719 118.700 0.028 0.000 2.448 240 N HA 0.003 4.747 4.740 0.007 0.000 0.274 240 N C 0.702 176.225 175.510 0.022 0.000 1.239 240 N CA 0.266 53.331 53.050 0.025 0.000 0.982 240 N CB 1.037 39.540 38.487 0.028 0.000 1.199 240 N HN 0.409 nan 8.380 nan 0.000 0.576 241 S N -0.636 115.075 115.700 0.019 0.000 2.402 241 S HA -0.163 4.312 4.470 0.007 0.000 0.229 241 S C 0.309 174.920 174.600 0.018 0.000 1.021 241 S CA 1.286 59.496 58.200 0.017 0.000 0.974 241 S CB -0.646 62.563 63.200 0.015 0.000 0.800 241 S HN 0.714 nan 8.310 nan 0.000 0.484 242 D N 1.016 121.427 120.400 0.019 0.000 2.352 242 D HA 0.471 5.115 4.640 0.007 0.000 0.236 242 D C 1.366 177.680 176.300 0.024 0.000 1.148 242 D CA 0.503 54.514 54.000 0.020 0.000 0.844 242 D CB -0.113 40.698 40.800 0.018 0.000 0.933 242 D HN 0.517 nan 8.370 nan 0.000 0.507 243 G N 0.546 109.361 108.800 0.025 0.000 2.454 243 G HA2 -0.328 3.636 3.960 0.007 0.000 0.225 243 G HA3 -0.328 3.636 3.960 0.007 0.000 0.225 243 G C 0.279 175.200 174.900 0.035 0.000 1.138 243 G CA -0.217 44.900 45.100 0.029 0.000 0.667 243 G HN 0.435 nan 8.290 nan 0.000 0.512 244 E N 0.987 121.210 120.200 0.038 0.000 2.521 244 E HA 0.218 4.572 4.350 0.007 0.000 0.270 244 E C 0.341 176.971 176.600 0.050 0.000 1.082 244 E CA 0.472 56.899 56.400 0.045 0.000 0.997 244 E CB 0.206 29.931 29.700 0.042 0.000 0.990 244 E HN 0.192 nan 8.360 nan 0.000 0.458 245 M N 2.445 122.082 119.600 0.062 0.000 3.234 245 M HA 0.111 4.596 4.480 0.007 0.000 0.211 245 M C -0.513 175.832 176.300 0.075 0.000 1.149 245 M CA -0.658 54.683 55.300 0.068 0.000 1.050 245 M CB -0.149 32.502 32.600 0.085 0.000 1.281 245 M HN 0.402 nan 8.290 nan 0.000 0.574 246 V N 0.432 120.382 119.914 0.061 0.000 2.928 246 V HA 0.366 4.490 4.120 0.007 0.000 0.307 246 V C 0.030 176.164 176.094 0.066 0.000 1.105 246 V CA -0.183 62.153 62.300 0.060 0.000 1.223 246 V CB 0.823 32.673 31.823 0.046 0.000 0.930 246 V HN 0.649 nan 8.190 nan 0.000 0.499 247 I N 2.849 123.461 120.570 0.070 0.000 3.006 247 I HA 0.569 4.744 4.170 0.007 0.000 0.306 247 I C -0.035 176.120 176.117 0.062 0.000 1.250 247 I CA -0.449 60.897 61.300 0.076 0.000 0.996 247 I CB 2.341 40.406 38.000 0.108 0.000 1.261 247 I HN 1.038 nan 8.210 nan 0.000 0.442 248 S N 4.352 120.087 115.700 0.057 0.000 2.465 248 S HA 0.157 4.631 4.470 0.007 0.000 0.279 248 S C 1.040 175.667 174.600 0.046 0.000 1.201 248 S CA -0.537 57.690 58.200 0.045 0.000 1.053 248 S CB 0.841 64.064 63.200 0.038 0.000 0.953 248 S HN 0.813 nan 8.310 nan 0.000 0.488 249 c N 4.032 122.654 118.600 0.037 0.000 2.403 249 c HA -0.082 4.492 4.570 0.007 0.000 0.279 249 c C 2.905 177.010 174.090 0.025 0.000 1.269 249 c CA 1.208 57.554 56.329 0.029 0.000 1.774 249 c CB -1.866 40.657 42.510 0.021 0.000 1.993 249 c HN 0.963 nan 8.230 nan 0.000 0.496 250 S N 1.072 116.788 115.700 0.026 0.000 2.400 250 S HA -0.158 4.316 4.470 0.007 0.000 0.232 250 S C 1.979 176.596 174.600 0.028 0.000 1.025 250 S CA 1.554 59.768 58.200 0.023 0.000 0.993 250 S CB -0.331 62.883 63.200 0.023 0.000 0.808 250 S HN 0.742 nan 8.310 nan 0.000 0.478 251 S N 1.682 117.407 115.700 0.041 0.000 2.400 251 S HA -0.058 4.416 4.470 0.007 0.000 0.232 251 S C 1.689 176.317 174.600 0.046 0.000 1.025 251 S CA 0.874 59.108 58.200 0.056 0.000 0.993 251 S CB -0.447 62.804 63.200 0.085 0.000 0.808 251 S HN 0.442 nan 8.310 nan 0.000 0.478 252 I N 1.950 122.534 120.570 0.023 0.000 2.118 252 I HA -0.270 3.904 4.170 0.007 0.000 0.241 252 I C 1.890 177.997 176.117 -0.017 0.000 1.070 252 I CA 1.520 62.810 61.300 -0.018 0.000 1.327 252 I CB -0.474 37.510 38.000 -0.027 0.000 1.034 252 I HN 0.212 nan 8.210 nan 0.000 0.405 253 D N 0.094 120.493 120.400 -0.002 0.000 2.219 253 D HA -0.111 4.533 4.640 0.007 0.000 0.205 253 D C 2.226 178.533 176.300 0.012 0.000 0.970 253 D CA 1.489 55.490 54.000 0.001 0.000 0.851 253 D CB -0.212 40.590 40.800 0.004 0.000 0.943 253 D HN 0.374 nan 8.370 nan 0.000 0.488 254 S N -0.346 115.368 115.700 0.023 0.000 2.456 254 S HA 0.084 4.558 4.470 0.007 0.000 0.224 254 S C 0.812 175.443 174.600 0.051 0.000 1.035 254 S CA -0.349 57.871 58.200 0.034 0.000 0.940 254 S CB 0.240 63.462 63.200 0.036 0.000 0.799 254 S HN 0.003 nan 8.310 nan 0.000 0.508 255 L N 3.879 125.144 121.223 0.070 0.000 2.452 255 L HA 0.448 4.793 4.340 0.007 0.000 0.267 255 L C -1.874 175.069 176.870 0.121 0.000 1.188 255 L CA -1.967 52.945 54.840 0.119 0.000 0.821 255 L CB -0.289 41.896 42.059 0.211 0.000 1.102 255 L HN 0.114 nan 8.230 nan 0.000 0.470 256 P HA 0.208 nan 4.420 nan 0.000 0.282 256 P C -1.147 176.293 177.300 0.234 0.000 1.287 256 P CA -0.622 62.559 63.100 0.135 0.000 0.792 256 P CB 0.808 32.567 31.700 0.098 0.000 1.163 257 D N -0.304 120.220 120.400 0.208 0.000 2.253 257 D HA 0.397 5.042 4.640 0.007 0.000 0.249 257 D C 0.083 176.544 176.300 0.269 0.000 1.049 257 D CA -0.103 54.076 54.000 0.300 0.000 0.929 257 D CB 0.941 41.867 40.800 0.209 0.000 1.176 257 D HN 0.231 nan 8.370 nan 0.000 0.437 258 I N 1.329 122.112 120.570 0.354 0.000 2.321 258 I HA 0.138 4.312 4.170 0.007 0.000 0.291 258 I C -0.327 175.901 176.117 0.186 0.000 0.998 258 I CA -0.683 60.706 61.300 0.148 0.000 1.227 258 I CB 1.515 39.568 38.000 0.089 0.000 1.368 258 I HN -0.104 nan 8.210 nan 0.000 0.466 259 V N 7.319 127.262 119.914 0.048 0.000 2.394 259 V HA 0.336 4.460 4.120 0.007 0.000 0.282 259 V C -0.416 175.665 176.094 -0.022 0.000 1.031 259 V CA -0.508 61.857 62.300 0.109 0.000 0.881 259 V CB 1.103 32.966 31.823 0.067 0.000 0.982 259 V HN 0.342 nan 8.190 nan 0.000 0.451 260 F N 2.197 122.235 119.950 0.147 0.000 2.404 260 F HA 0.435 4.965 4.527 0.005 0.000 0.354 260 F C 0.924 176.795 175.800 0.119 0.000 1.122 260 F CA -0.311 57.750 58.000 0.103 0.000 1.080 260 F CB 1.559 40.644 39.000 0.142 0.000 1.131 260 F HN 0.345 nan 8.300 nan 0.000 0.471 261 T N 5.797 120.449 114.554 0.163 0.000 2.733 261 T HA 0.594 4.948 4.350 0.007 0.000 0.294 261 T C -0.170 174.613 174.700 0.137 0.000 0.956 261 T CA -0.229 61.933 62.100 0.103 0.000 0.987 261 T CB 0.182 69.057 68.868 0.012 0.000 0.920 261 T HN 0.282 nan 8.240 nan 0.000 0.470 262 I N 2.800 123.495 120.570 0.210 0.000 2.447 262 I HA 0.262 4.437 4.170 0.007 0.000 0.287 262 I C 0.646 176.848 176.117 0.142 0.000 1.023 262 I CA -0.496 60.911 61.300 0.178 0.000 1.083 262 I CB 1.598 39.697 38.000 0.165 0.000 1.245 262 I HN 0.690 nan 8.210 nan 0.000 0.434 263 D N 5.302 125.748 120.400 0.077 0.000 2.737 263 D HA -0.243 4.402 4.640 0.007 0.000 0.233 263 D C 1.094 177.422 176.300 0.046 0.000 1.155 263 D CA 1.264 55.300 54.000 0.061 0.000 0.667 263 D CB -0.292 40.554 40.800 0.076 0.000 1.060 263 D HN 1.166 nan 8.370 nan 0.000 0.427 264 G N -1.657 107.160 108.800 0.028 0.000 2.205 264 G HA2 -0.313 3.652 3.960 0.007 0.000 0.261 264 G HA3 -0.313 3.652 3.960 0.007 0.000 0.261 264 G C 0.393 175.270 174.900 -0.039 0.000 0.980 264 G CA 0.784 45.883 45.100 -0.001 0.000 0.632 264 G HN 1.126 nan 8.290 nan 0.000 0.533 265 V N 0.616 120.494 119.914 -0.061 0.000 2.617 265 V HA 0.706 4.831 4.120 0.007 0.000 0.298 265 V C 0.197 176.067 176.094 -0.374 0.000 1.048 265 V CA -0.587 61.571 62.300 -0.236 0.000 0.964 265 V CB 1.599 33.234 31.823 -0.313 0.000 1.004 265 V HN 0.366 nan 8.190 nan 0.000 0.466 266 Q N 4.570 124.136 119.800 -0.391 0.000 2.274 266 Q HA 0.387 4.731 4.340 0.007 0.000 0.256 266 Q C -1.755 173.964 176.000 -0.468 0.000 0.927 266 Q CA -0.088 55.549 55.803 -0.277 0.000 0.939 266 Q CB 1.652 30.325 28.738 -0.108 0.000 1.201 266 Q HN 0.815 nan 8.270 nan 0.000 0.426 267 Y N 3.409 123.764 120.300 0.092 0.000 2.842 267 Y HA 0.254 4.808 4.550 0.006 0.000 0.334 267 Y C -2.007 174.056 175.900 0.272 0.000 1.019 267 Y CA -2.480 55.670 58.100 0.083 0.000 1.258 267 Y CB 0.785 39.180 38.460 -0.109 0.000 1.106 267 Y HN 0.468 nan 8.280 nan 0.000 0.545 268 P HA 0.091 nan 4.420 nan 0.000 0.275 268 P C -0.819 176.732 177.300 0.418 0.000 1.227 268 P CA -0.221 63.095 63.100 0.360 0.000 0.781 268 P CB 2.120 33.953 31.700 0.223 0.000 0.906 269 L N 2.844 124.331 121.223 0.439 0.000 2.343 269 L HA 0.332 4.676 4.340 0.007 0.000 0.278 269 L C 0.384 177.483 176.870 0.381 0.000 0.996 269 L CA -0.196 54.901 54.840 0.429 0.000 0.831 269 L CB 1.378 43.808 42.059 0.618 0.000 1.232 269 L HN 0.444 nan 8.230 nan 0.000 0.413 270 S N 4.969 120.764 115.700 0.158 0.000 2.610 270 S HA 0.520 4.994 4.470 0.007 0.000 0.273 270 S C -1.776 172.584 174.600 -0.401 0.000 1.274 270 S CA -1.061 57.133 58.200 -0.009 0.000 1.023 270 S CB 1.122 64.305 63.200 -0.027 0.000 0.962 270 S HN 0.534 nan 8.310 nan 0.000 0.523 271 P HA -0.120 nan 4.420 nan 0.000 0.217 271 P C 1.585 178.540 177.300 -0.575 0.000 1.148 271 P CA 1.351 63.779 63.100 -1.120 0.000 0.828 271 P CB -0.210 31.215 31.700 -0.458 0.000 0.783 272 S N -1.035 114.485 115.700 -0.299 0.000 2.419 272 S HA -0.122 4.352 4.470 0.007 0.000 0.233 272 S C 1.851 176.374 174.600 -0.127 0.000 1.016 272 S CA 1.337 59.442 58.200 -0.158 0.000 0.974 272 S CB -0.684 62.458 63.200 -0.097 0.000 0.786 272 S HN 0.153 nan 8.310 nan 0.000 0.492 273 A N 0.609 123.345 122.820 -0.140 0.000 1.871 273 A HA 0.160 4.484 4.320 0.007 0.000 0.211 273 A C 1.938 179.534 177.584 0.020 0.000 1.207 273 A CA 1.017 53.028 52.037 -0.044 0.000 0.620 273 A CB -1.058 17.939 19.000 -0.006 0.000 0.860 273 A HN 0.824 nan 8.150 nan 0.000 0.450 274 Y N -1.012 119.325 120.300 0.061 0.000 2.571 274 Y HA 0.386 4.941 4.550 0.008 0.000 0.294 274 Y C -0.127 175.827 175.900 0.090 0.000 1.141 274 Y CA -1.237 56.892 58.100 0.048 0.000 1.308 274 Y CB -0.690 37.852 38.460 0.136 0.000 1.002 274 Y HN 0.071 nan 8.280 nan 0.000 0.551 275 I N 2.268 122.911 120.570 0.122 0.000 2.377 275 I HA 0.283 4.457 4.170 0.007 0.000 0.293 275 I C -0.568 175.592 176.117 0.071 0.000 0.987 275 I CA -2.100 59.286 61.300 0.144 0.000 1.185 275 I CB 1.659 39.711 38.000 0.087 0.000 1.341 275 I HN 0.019 nan 8.210 nan 0.000 0.455 276 L N 5.658 126.930 121.223 0.081 0.000 2.275 276 L HA 0.517 4.861 4.340 0.007 0.000 0.288 276 L C -0.056 176.840 176.870 0.042 0.000 1.046 276 L CA -0.563 54.310 54.840 0.054 0.000 0.805 276 L CB 1.016 43.112 42.059 0.062 0.000 1.193 276 L HN 0.595 nan 8.230 nan 0.000 0.426 277 Q N 3.642 123.457 119.800 0.025 0.000 2.348 277 Q HA 0.321 4.665 4.340 0.007 0.000 0.265 277 Q C -1.578 174.428 176.000 0.010 0.000 0.998 277 Q CA -0.474 55.339 55.803 0.017 0.000 0.831 277 Q CB 1.589 30.333 28.738 0.009 0.000 1.251 277 Q HN 0.551 nan 8.270 nan 0.000 0.456 278 D N 4.490 124.897 120.400 0.011 0.000 2.602 278 D HA 0.093 4.737 4.640 0.007 0.000 0.245 278 D C -1.222 175.080 176.300 0.003 0.000 1.325 278 D CA -0.345 53.657 54.000 0.002 0.000 0.952 278 D CB 1.358 42.158 40.800 0.001 0.000 1.317 278 D HN 0.795 nan 8.370 nan 0.000 0.577 279 D N 2.337 122.736 120.400 -0.001 0.000 2.980 279 D HA -0.219 4.425 4.640 0.007 0.000 0.218 279 D C 0.008 176.310 176.300 0.005 0.000 1.225 279 D CA 1.154 55.153 54.000 -0.001 0.000 0.804 279 D CB -0.497 40.301 40.800 -0.003 0.000 0.906 279 D HN 0.622 nan 8.370 nan 0.000 0.396 280 D N -0.747 119.657 120.400 0.007 0.000 2.837 280 D HA -0.203 4.441 4.640 0.007 0.000 0.195 280 D C -0.564 175.745 176.300 0.016 0.000 1.033 280 D CA 1.712 55.718 54.000 0.010 0.000 1.021 280 D CB -0.747 40.058 40.800 0.009 0.000 1.101 280 D HN 0.360 nan 8.370 nan 0.000 0.431 281 S N -0.028 115.682 115.700 0.018 0.000 2.422 281 S HA 0.581 5.055 4.470 0.007 0.000 0.308 281 S C -0.306 174.312 174.600 0.031 0.000 1.097 281 S CA -0.567 57.648 58.200 0.025 0.000 1.099 281 S CB 1.448 64.662 63.200 0.024 0.000 0.976 281 S HN 0.313 nan 8.310 nan 0.000 0.471 282 c N 3.353 121.976 118.600 0.039 0.000 2.379 282 c HA 0.859 5.433 4.570 0.007 0.000 0.323 282 c C 0.775 174.905 174.090 0.067 0.000 1.262 282 c CA -0.722 55.637 56.329 0.051 0.000 1.581 282 c CB 0.515 43.057 42.510 0.052 0.000 2.221 282 c HN 0.949 nan 8.230 nan 0.000 0.497 283 T N -0.125 114.478 114.554 0.081 0.000 2.887 283 T HA 0.594 4.948 4.350 0.007 0.000 0.292 283 T C -0.303 174.481 174.700 0.140 0.000 1.087 283 T CA -0.473 61.687 62.100 0.099 0.000 1.009 283 T CB 1.586 70.504 68.868 0.084 0.000 1.203 283 T HN 0.543 nan 8.240 nan 0.000 0.518 284 S N -0.814 114.988 115.700 0.169 0.000 2.565 284 S HA 0.492 4.967 4.470 0.007 0.000 0.276 284 S C 1.440 176.166 174.600 0.209 0.000 1.326 284 S CA -0.050 58.299 58.200 0.248 0.000 1.045 284 S CB 0.149 63.511 63.200 0.271 0.000 0.918 284 S HN 1.048 nan 8.310 nan 0.000 0.505 285 G N 3.124 112.057 108.800 0.222 0.000 3.042 285 G HA2 0.208 4.172 3.960 0.007 0.000 0.212 285 G HA3 0.208 4.172 3.960 0.007 0.000 0.212 285 G C -0.125 174.755 174.900 -0.034 0.000 1.166 285 G CA -0.147 44.987 45.100 0.057 0.000 0.767 285 G HN 0.557 nan 8.290 nan 0.000 0.546 286 F N 0.425 120.462 119.950 0.144 0.000 2.399 286 F HA 0.594 5.124 4.527 0.004 0.000 0.334 286 F C 0.487 176.335 175.800 0.079 0.000 1.097 286 F CA -0.914 57.160 58.000 0.123 0.000 1.076 286 F CB 1.659 40.727 39.000 0.114 0.000 1.162 286 F HN -0.149 nan 8.300 nan 0.000 0.495 287 E N 0.485 120.829 120.200 0.239 0.000 2.340 287 E HA 0.439 4.793 4.350 0.007 0.000 0.273 287 E C -0.822 175.804 176.600 0.043 0.000 0.891 287 E CA -0.827 55.644 56.400 0.119 0.000 0.757 287 E CB 2.323 32.076 29.700 0.089 0.000 1.231 287 E HN 0.806 nan 8.360 nan 0.000 0.439 288 G N 2.581 111.387 108.800 0.011 0.000 2.327 288 G HA2 0.525 4.489 3.960 0.007 0.000 0.302 288 G HA3 0.525 4.489 3.960 0.007 0.000 0.302 288 G C -0.469 174.400 174.900 -0.051 0.000 1.113 288 G CA -0.184 44.888 45.100 -0.046 0.000 0.921 288 G HN 0.361 nan 8.290 nan 0.000 0.425 289 M N 3.073 122.614 119.600 -0.097 0.000 2.265 289 M HA 0.166 4.650 4.480 0.007 0.000 0.251 289 M C -1.896 174.333 176.300 -0.118 0.000 1.005 289 M CA -0.704 54.548 55.300 -0.080 0.000 0.998 289 M CB 2.029 34.597 32.600 -0.054 0.000 2.070 289 M HN 0.338 nan 8.290 nan 0.000 0.476 290 D N 3.326 123.672 120.400 -0.090 0.000 2.325 290 D HA 0.353 4.998 4.640 0.007 0.000 0.251 290 D C -0.604 175.656 176.300 -0.067 0.000 1.196 290 D CA 0.293 54.238 54.000 -0.091 0.000 0.866 290 D CB 1.370 42.130 40.800 -0.067 0.000 1.101 290 D HN 0.297 nan 8.370 nan 0.000 0.476 291 V N 5.754 125.623 119.914 -0.076 0.000 2.260 291 V HA 0.239 4.363 4.120 0.007 0.000 0.263 291 V C -2.211 173.864 176.094 -0.033 0.000 1.036 291 V CA -1.422 60.848 62.300 -0.050 0.000 0.874 291 V CB 0.840 32.623 31.823 -0.066 0.000 1.116 291 V HN 0.412 nan 8.190 nan 0.000 0.454 292 P HA 0.233 nan 4.420 nan 0.000 0.276 292 P C 0.146 177.454 177.300 0.013 0.000 1.253 292 P CA 0.560 63.657 63.100 -0.005 0.000 0.766 292 P CB 1.265 32.961 31.700 -0.006 0.000 0.845 293 T N -0.698 113.869 114.554 0.022 0.000 2.768 293 T HA 0.348 4.702 4.350 0.007 0.000 0.268 293 T C 1.475 176.193 174.700 0.029 0.000 0.969 293 T CA 0.137 62.260 62.100 0.040 0.000 1.008 293 T CB 0.502 69.411 68.868 0.069 0.000 1.371 293 T HN 0.287 nan 8.240 nan 0.000 0.587 294 S N 0.511 116.229 115.700 0.031 0.000 2.356 294 S HA -0.024 4.450 4.470 0.007 0.000 0.219 294 S C 1.912 176.525 174.600 0.021 0.000 1.036 294 S CA 0.919 59.131 58.200 0.019 0.000 0.965 294 S CB -1.183 62.024 63.200 0.012 0.000 0.864 294 S HN 1.104 nan 8.310 nan 0.000 0.471 295 S N 1.231 116.947 115.700 0.028 0.000 2.859 295 S HA 0.552 5.026 4.470 0.007 0.000 0.245 295 S C 0.855 175.479 174.600 0.039 0.000 1.008 295 S CA 0.008 58.225 58.200 0.029 0.000 1.089 295 S CB -1.174 62.042 63.200 0.027 0.000 0.798 295 S HN 1.518 nan 8.310 nan 0.000 0.477 296 G N 0.452 109.274 108.800 0.037 0.000 2.373 296 G HA2 0.002 3.966 3.960 0.007 0.000 0.634 296 G HA3 0.002 3.966 3.960 0.007 0.000 0.634 296 G C -1.605 173.315 174.900 0.034 0.000 1.267 296 G CA -1.027 44.098 45.100 0.042 0.000 1.008 296 G HN 0.289 nan 8.290 nan 0.000 0.497 297 E N 0.285 120.508 120.200 0.039 0.000 2.109 297 E HA 0.456 4.810 4.350 0.007 0.000 0.278 297 E C 0.106 176.721 176.600 0.025 0.000 0.954 297 E CA -0.445 55.956 56.400 0.002 0.000 0.779 297 E CB 1.658 31.341 29.700 -0.028 0.000 1.093 297 E HN 0.402 nan 8.360 nan 0.000 0.401 298 L N 2.571 123.786 121.223 -0.013 0.000 2.418 298 L HA 0.273 4.618 4.340 0.007 0.000 0.265 298 L C -0.409 176.442 176.870 -0.031 0.000 1.143 298 L CA -0.416 54.436 54.840 0.020 0.000 0.809 298 L CB 0.629 42.658 42.059 -0.051 0.000 1.124 298 L HN 0.436 nan 8.230 nan 0.000 0.456 299 W N 3.227 124.509 121.300 -0.029 0.000 2.478 299 W HA 0.445 5.108 4.660 0.005 0.000 0.318 299 W C -0.572 175.915 176.519 -0.053 0.000 1.062 299 W CA -0.449 56.892 57.345 -0.005 0.000 1.210 299 W CB 1.335 30.813 29.460 0.029 0.000 1.325 299 W HN 0.044 nan 8.180 nan 0.000 0.496 300 I N 5.216 125.879 120.570 0.155 0.000 2.328 300 I HA 0.224 4.398 4.170 0.007 0.000 0.287 300 I C -0.333 175.805 176.117 0.034 0.000 1.012 300 I CA -1.388 59.942 61.300 0.049 0.000 1.195 300 I CB 0.624 38.630 38.000 0.010 0.000 1.350 300 I HN 0.268 nan 8.210 nan 0.000 0.464 301 L N 6.483 127.663 121.223 -0.071 0.000 2.356 301 L HA 0.370 4.714 4.340 0.007 0.000 0.282 301 L C 1.168 178.008 176.870 -0.049 0.000 1.132 301 L CA -0.216 54.500 54.840 -0.207 0.000 0.923 301 L CB 0.189 41.888 42.059 -0.600 0.000 1.278 301 L HN 0.724 nan 8.230 nan 0.000 0.436 302 G N 0.896 109.705 108.800 0.014 0.000 2.508 302 G HA2 0.054 4.018 3.960 0.007 0.000 0.278 302 G HA3 0.054 4.018 3.960 0.007 0.000 0.278 302 G C 0.505 175.441 174.900 0.061 0.000 1.389 302 G CA -0.344 44.784 45.100 0.047 0.000 1.050 302 G HN 0.531 nan 8.290 nan 0.000 0.522 303 D N -0.987 119.446 120.400 0.055 0.000 2.158 303 D HA -0.150 4.494 4.640 0.007 0.000 0.197 303 D C 2.694 179.015 176.300 0.036 0.000 0.995 303 D CA 0.822 54.838 54.000 0.025 0.000 0.846 303 D CB -0.453 40.404 40.800 0.095 0.000 0.941 303 D HN 0.062 nan 8.370 nan 0.000 0.456 304 V N 0.754 120.704 119.914 0.059 0.000 2.282 304 V HA -0.280 3.844 4.120 0.007 0.000 0.249 304 V C 2.159 178.289 176.094 0.059 0.000 1.057 304 V CA 1.650 63.978 62.300 0.046 0.000 1.032 304 V CB -0.562 31.270 31.823 0.014 0.000 0.645 304 V HN 0.118 nan 8.190 nan 0.000 0.447 305 F N -0.048 119.859 119.950 -0.072 0.000 2.128 305 F HA -0.076 4.455 4.527 0.006 0.000 0.295 305 F C 2.120 177.907 175.800 -0.022 0.000 1.100 305 F CA 1.571 59.527 58.000 -0.072 0.000 1.260 305 F CB -0.119 38.754 39.000 -0.212 0.000 1.009 305 F HN 0.032 nan 8.300 nan 0.000 0.476 306 I N 0.263 120.897 120.570 0.106 0.000 2.226 306 I HA -0.297 3.877 4.170 0.007 0.000 0.245 306 I C 2.366 178.395 176.117 -0.147 0.000 1.100 306 I CA 1.284 62.572 61.300 -0.020 0.000 1.374 306 I CB -0.513 37.459 38.000 -0.047 0.000 1.057 306 I HN 0.041 nan 8.210 nan 0.000 0.413 307 R N 0.378 120.782 120.500 -0.159 0.000 2.249 307 R HA -0.161 4.184 4.340 0.007 0.000 0.230 307 R C 1.888 178.076 176.300 -0.188 0.000 1.121 307 R CA 0.869 56.856 56.100 -0.189 0.000 0.997 307 R CB -0.067 30.168 30.300 -0.109 0.000 0.867 307 R HN 0.448 nan 8.270 nan 0.000 0.465 308 Q N -1.226 118.414 119.800 -0.266 0.000 2.396 308 Q HA 0.084 4.428 4.340 0.007 0.000 0.209 308 Q C -0.360 175.161 176.000 -0.798 0.000 0.906 308 Q CA 0.699 56.214 55.803 -0.480 0.000 0.927 308 Q CB 0.622 29.023 28.738 -0.561 0.000 1.069 308 Q HN 0.310 nan 8.270 nan 0.000 0.523 309 Y N -0.313 119.823 120.300 -0.274 0.000 2.338 309 Y HA 0.245 4.799 4.550 0.007 0.000 0.333 309 Y C -0.652 175.179 175.900 -0.115 0.000 0.968 309 Y CA -1.514 56.449 58.100 -0.228 0.000 1.123 309 Y CB 1.188 39.363 38.460 -0.475 0.000 1.165 309 Y HN -0.042 nan 8.280 nan 0.000 0.452 310 Y N 3.259 123.549 120.300 -0.016 0.000 2.526 310 Y HA 0.245 4.799 4.550 0.006 0.000 0.330 310 Y C -0.166 175.615 175.900 -0.198 0.000 1.156 310 Y CA 0.355 58.435 58.100 -0.033 0.000 1.419 310 Y CB 0.595 39.083 38.460 0.047 0.000 1.250 310 Y HN 0.554 nan 8.280 nan 0.000 0.540 311 T N 6.400 120.548 114.554 -0.676 0.000 2.824 311 T HA 0.492 4.846 4.350 0.007 0.000 0.282 311 T C -1.060 173.038 174.700 -1.004 0.000 0.993 311 T CA -0.721 60.901 62.100 -0.796 0.000 0.967 311 T CB 1.277 69.704 68.868 -0.736 0.000 0.960 311 T HN 0.421 nan 8.240 nan 0.000 0.441 312 V N 3.770 123.097 119.914 -0.978 0.000 2.417 312 V HA 0.497 4.621 4.120 0.007 0.000 0.291 312 V C -0.897 174.611 176.094 -0.977 0.000 1.024 312 V CA -0.872 60.958 62.300 -0.783 0.000 0.861 312 V CB 0.757 32.308 31.823 -0.453 0.000 0.985 312 V HN 0.810 nan 8.190 nan 0.000 0.436 313 F N 2.922 122.280 119.950 -0.988 0.000 2.385 313 F HA 0.463 4.994 4.527 0.006 0.000 0.360 313 F C 0.289 175.602 175.800 -0.812 0.000 1.122 313 F CA -0.410 56.746 58.000 -1.408 0.000 1.090 313 F CB 1.244 38.715 39.000 -2.548 0.000 1.150 313 F HN 0.405 nan 8.300 nan 0.000 0.472 314 D N 3.475 123.796 120.400 -0.133 0.000 2.453 314 D HA 0.239 4.883 4.640 0.007 0.000 0.238 314 D C 0.844 177.282 176.300 0.231 0.000 1.088 314 D CA -0.358 53.681 54.000 0.065 0.000 0.854 314 D CB 0.902 41.759 40.800 0.096 0.000 1.076 314 D HN 0.382 nan 8.370 nan 0.000 0.533 315 R N 2.381 122.992 120.500 0.185 0.000 2.275 315 R HA 0.107 4.451 4.340 0.007 0.000 0.199 315 R C 1.476 177.780 176.300 0.006 0.000 0.989 315 R CA 0.433 56.617 56.100 0.140 0.000 1.016 315 R CB -0.028 30.342 30.300 0.115 0.000 0.918 315 R HN 0.449 nan 8.270 nan 0.000 0.473 316 A N 1.344 124.125 122.820 -0.067 0.000 1.898 316 A HA -0.132 4.192 4.320 0.007 0.000 0.216 316 A C 1.852 179.418 177.584 -0.031 0.000 1.181 316 A CA 1.332 53.310 52.037 -0.098 0.000 0.620 316 A CB -0.207 18.717 19.000 -0.126 0.000 0.819 316 A HN 0.173 nan 8.150 nan 0.000 0.442 317 N N -0.536 118.146 118.700 -0.029 0.000 2.356 317 N HA -0.018 4.727 4.740 0.007 0.000 0.178 317 N C -0.408 175.135 175.510 0.055 0.000 1.075 317 N CA 0.277 53.309 53.050 -0.029 0.000 0.889 317 N CB -0.133 38.281 38.487 -0.122 0.000 0.999 317 N HN 0.358 nan 8.380 nan 0.000 0.464 318 N N 0.699 119.489 118.700 0.150 0.000 2.727 318 N HA -0.188 4.556 4.740 0.007 0.000 0.251 318 N C -0.994 174.671 175.510 0.259 0.000 1.040 318 N CA 0.944 54.144 53.050 0.250 0.000 0.712 318 N CB -0.926 37.665 38.487 0.173 0.000 0.912 318 N HN 0.443 nan 8.380 nan 0.000 0.545 319 K N -0.525 120.058 120.400 0.305 0.000 2.444 319 K HA 0.674 4.999 4.320 0.007 0.000 0.252 319 K C -0.417 176.392 176.600 0.349 0.000 0.993 319 K CA -0.790 55.686 56.287 0.314 0.000 0.847 319 K CB 2.407 35.092 32.500 0.309 0.000 1.340 319 K HN -0.131 nan 8.250 nan 0.000 0.446 320 V N 0.776 120.825 119.914 0.225 0.000 2.495 320 V HA 0.514 4.638 4.120 0.007 0.000 0.298 320 V C 0.041 175.978 176.094 -0.262 0.000 1.031 320 V CA -0.788 61.443 62.300 -0.116 0.000 0.871 320 V CB 1.699 33.388 31.823 -0.223 0.000 0.988 320 V HN 0.918 nan 8.190 nan 0.000 0.432 321 G N 4.384 112.785 108.800 -0.665 0.000 2.417 321 G HA2 0.725 4.689 3.960 0.007 0.000 0.320 321 G HA3 0.725 4.689 3.960 0.007 0.000 0.320 321 G C -1.238 173.177 174.900 -0.809 0.000 1.204 321 G CA -0.433 43.957 45.100 -1.184 0.000 0.923 321 G HN 0.558 nan 8.290 nan 0.000 0.466 322 L N 1.386 122.230 121.223 -0.631 0.000 2.386 322 L HA 0.830 5.175 4.340 0.007 0.000 0.271 322 L C 0.072 176.801 176.870 -0.235 0.000 0.993 322 L CA -0.787 53.800 54.840 -0.422 0.000 0.819 322 L CB 2.449 44.201 42.059 -0.511 0.000 1.294 322 L HN 0.690 nan 8.230 nan 0.000 0.414 323 A N 3.523 126.297 122.820 -0.077 0.000 2.520 323 A HA 0.841 5.165 4.320 0.007 0.000 0.298 323 A C -2.877 174.856 177.584 0.249 0.000 1.051 323 A CA -1.422 50.653 52.037 0.063 0.000 0.690 323 A CB 1.817 20.701 19.000 -0.193 0.000 1.281 323 A HN 0.336 nan 8.150 nan 0.000 0.402 324 P HA 0.242 nan 4.420 nan 0.000 0.268 324 P C 0.528 177.839 177.300 0.018 0.000 1.204 324 P CA 0.299 63.391 63.100 -0.012 0.000 0.768 324 P CB 0.568 32.281 31.700 0.021 0.000 0.842 325 V N 0.893 120.773 119.914 -0.057 0.000 2.999 325 V HA 0.393 4.517 4.120 0.007 0.000 0.307 325 V C 0.667 176.768 176.094 0.012 0.000 1.084 325 V CA -0.506 61.836 62.300 0.069 0.000 1.155 325 V CB -0.596 31.316 31.823 0.148 0.000 0.975 325 V HN 0.735 nan 8.190 nan 0.000 0.490 326 A N 0.000 122.817 122.820 -0.005 0.000 2.254 326 A HA 0.000 4.324 4.320 0.007 0.000 0.244 326 A CA 0.000 51.991 52.037 -0.076 0.000 0.836 326 A CB 0.000 18.897 19.000 -0.172 0.000 0.831 326 A HN 0.000 nan 8.150 nan 0.000 0.486