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 2i3a_1_C DATA FIRST_RESID 9 DATA SEQUENCE ATKVAVAGAS GYAGGEILRL LLGHPAYADG RLRIGALTAA TSAGSTLGEH DATA SEQUENCE HPHLTPLAHR VVEPTEAAVL GGHDAVFLAL PHGHSAVLAQ QLSPETLIID DATA SEQUENCE CGADFRLTDA AVWERFYGSS HAGSWPYGLP ELPGARDQLR GTRRIAVPGC DATA SEQUENCE YPTAALLALF PALAADLIEP AVTVVAVSGT SGAGRAATTD LLGAEVIGSA DATA SEQUENCE RAYNIAGVHR HTPEIAQGLR AVTDRDVSVS FTPVLIPASR GILATCTART DATA SEQUENCE RSPLSQLRAA YEKAYHAEPF IYLMPEGQLP RTGAVIGSNA AHIAVAVDED DATA SEQUENCE AQTFVAIAAI DNLVKGTAGA AVQSMNLALG WPETDGLSVV GVAP 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.649 177.584 0.109 0.000 1.274 9 A CA 0.000 52.090 52.037 0.088 0.000 0.836 9 A CB 0.000 19.028 19.000 0.047 0.000 0.831 10 T N 2.540 117.188 114.554 0.157 0.000 2.815 10 T HA 0.452 4.803 4.350 0.002 0.000 0.289 10 T C -0.336 174.443 174.700 0.132 0.000 1.000 10 T CA -0.342 61.841 62.100 0.138 0.000 0.958 10 T CB 1.114 70.096 68.868 0.191 0.000 0.944 10 T HN 0.615 nan 8.240 nan 0.000 0.442 11 K N 3.324 123.780 120.400 0.093 0.000 2.213 11 K HA 0.629 4.950 4.320 0.002 0.000 0.270 11 K C -1.142 175.581 176.600 0.206 0.000 1.002 11 K CA -0.563 55.800 56.287 0.126 0.000 0.868 11 K CB 0.918 33.438 32.500 0.034 0.000 1.093 11 K HN 0.328 nan 8.250 nan 0.000 0.454 12 V N 3.195 123.265 119.914 0.259 0.000 2.495 12 V HA 0.554 4.674 4.120 0.002 0.000 0.298 12 V C -0.364 175.839 176.094 0.182 0.000 1.031 12 V CA -0.829 61.602 62.300 0.219 0.000 0.871 12 V CB 1.437 33.403 31.823 0.239 0.000 0.988 12 V HN 0.950 nan 8.190 nan 0.000 0.432 13 A N 4.424 127.230 122.820 -0.022 0.000 2.320 13 A HA 0.895 5.216 4.320 0.002 0.000 0.334 13 A C -0.847 176.750 177.584 0.022 0.000 1.147 13 A CA -0.574 51.331 52.037 -0.220 0.000 0.820 13 A CB 1.660 20.258 19.000 -0.669 0.000 1.218 13 A HN 0.694 nan 8.150 nan 0.000 0.482 14 V N 1.479 121.397 119.914 0.007 0.000 2.409 14 V HA 0.580 4.701 4.120 0.002 0.000 0.290 14 V C 0.335 176.436 176.094 0.011 0.000 1.017 14 V CA -0.384 61.953 62.300 0.061 0.000 0.841 14 V CB 1.073 32.897 31.823 0.001 0.000 1.003 14 V HN 1.156 nan 8.190 nan 0.000 0.426 15 A N 3.408 126.249 122.820 0.035 0.000 2.276 15 A HA 0.717 5.038 4.320 0.002 0.000 0.300 15 A C 1.060 178.658 177.584 0.023 0.000 1.235 15 A CA 0.325 52.373 52.037 0.018 0.000 0.867 15 A CB 0.403 19.421 19.000 0.031 0.000 1.137 15 A HN 2.098 nan 8.150 nan 0.000 0.527 16 G N 0.894 109.691 108.800 -0.005 0.000 2.167 16 G HA2 0.125 4.086 3.960 0.002 0.000 0.194 16 G HA3 0.125 4.086 3.960 0.002 0.000 0.194 16 G C 0.815 175.703 174.900 -0.020 0.000 1.027 16 G CA 0.412 45.500 45.100 -0.019 0.000 0.717 16 G HN 1.871 nan 8.290 nan 0.000 0.501 17 A N 0.167 122.968 122.820 -0.032 0.000 2.121 17 A HA 0.300 4.621 4.320 0.002 0.000 0.218 17 A C 2.499 180.126 177.584 0.073 0.000 1.154 17 A CA 2.426 54.463 52.037 0.001 0.000 0.679 17 A CB -0.366 18.626 19.000 -0.013 0.000 0.795 17 A HN 1.740 nan 8.150 nan 0.000 0.458 18 S N -1.000 114.635 115.700 -0.109 0.000 2.528 18 S HA 0.334 4.805 4.470 0.002 0.000 0.219 18 S C 1.145 175.660 174.600 -0.143 0.000 0.985 18 S CA 0.294 58.317 58.200 -0.295 0.000 0.914 18 S CB -0.377 62.373 63.200 -0.750 0.000 0.776 18 S HN 0.602 nan 8.310 nan 0.000 0.526 19 G N -0.007 108.771 108.800 -0.037 0.000 2.543 19 G HA2 0.440 4.401 3.960 0.002 0.000 0.290 19 G HA3 0.440 4.401 3.960 0.002 0.000 0.290 19 G C 0.169 175.134 174.900 0.109 0.000 1.310 19 G CA -0.596 44.453 45.100 -0.085 0.000 1.025 19 G HN 0.172 nan 8.290 nan 0.000 0.502 20 Y N 0.274 120.650 120.300 0.127 0.000 2.145 20 Y HA -0.042 4.508 4.550 0.001 0.000 0.286 20 Y C 3.103 179.018 175.900 0.026 0.000 1.145 20 Y CA 1.107 59.266 58.100 0.099 0.000 1.148 20 Y CB -1.115 37.375 38.460 0.050 0.000 0.981 20 Y HN 0.418 nan 8.280 nan 0.000 0.507 21 A N 0.427 123.342 122.820 0.159 0.000 1.883 21 A HA -0.158 4.163 4.320 0.002 0.000 0.217 21 A C 2.677 180.260 177.584 -0.002 0.000 1.186 21 A CA 2.071 54.145 52.037 0.062 0.000 0.624 21 A CB -1.544 17.491 19.000 0.058 0.000 0.822 21 A HN 0.477 nan 8.150 nan 0.000 0.444 22 G N -0.763 108.047 108.800 0.017 0.000 2.446 22 G HA2 -0.033 3.928 3.960 0.002 0.000 0.217 22 G HA3 -0.033 3.928 3.960 0.002 0.000 0.217 22 G C 1.533 176.369 174.900 -0.106 0.000 1.168 22 G CA 1.361 46.445 45.100 -0.027 0.000 0.771 22 G HN 0.773 nan 8.290 nan 0.000 0.551 23 G N 0.243 108.951 108.800 -0.153 0.000 2.408 23 G HA2 -0.076 3.885 3.960 0.002 0.000 0.217 23 G HA3 -0.076 3.885 3.960 0.002 0.000 0.217 23 G C 1.620 176.385 174.900 -0.225 0.000 1.150 23 G CA 1.207 45.994 45.100 -0.523 0.000 0.776 23 G HN 0.476 nan 8.290 nan 0.000 0.542 24 E N 0.563 120.698 120.200 -0.109 0.000 2.106 24 E HA -0.034 4.317 4.350 0.002 0.000 0.192 24 E C 2.388 178.898 176.600 -0.149 0.000 0.984 24 E CA 0.615 56.961 56.400 -0.090 0.000 0.806 24 E CB -0.308 29.354 29.700 -0.064 0.000 0.750 24 E HN 0.500 nan 8.360 nan 0.000 0.458 25 I N 0.039 120.483 120.570 -0.211 0.000 2.226 25 I HA -0.290 3.881 4.170 0.002 0.000 0.245 25 I C 2.205 178.134 176.117 -0.313 0.000 1.100 25 I CA 0.907 61.996 61.300 -0.351 0.000 1.374 25 I CB -0.217 37.437 38.000 -0.578 0.000 1.057 25 I HN 0.159 nan 8.210 nan 0.000 0.413 26 L N 0.036 121.103 121.223 -0.261 0.000 2.017 26 L HA -0.232 4.109 4.340 0.002 0.000 0.208 26 L C 2.771 179.514 176.870 -0.212 0.000 1.073 26 L CA 1.356 56.054 54.840 -0.237 0.000 0.745 26 L CB -0.609 41.318 42.059 -0.220 0.000 0.894 26 L HN 0.210 nan 8.230 nan 0.000 0.432 27 R N 0.537 120.939 120.500 -0.164 0.000 2.096 27 R HA -0.203 4.138 4.340 0.002 0.000 0.240 27 R C 2.306 178.549 176.300 -0.094 0.000 1.139 27 R CA 1.641 57.680 56.100 -0.103 0.000 0.952 27 R CB -0.268 30.020 30.300 -0.020 0.000 0.854 27 R HN 0.316 nan 8.270 nan 0.000 0.436 28 L N 0.406 121.572 121.223 -0.095 0.000 2.093 28 L HA -0.153 4.188 4.340 0.002 0.000 0.208 28 L C 2.433 179.289 176.870 -0.024 0.000 1.085 28 L CA 0.868 55.679 54.840 -0.047 0.000 0.755 28 L CB -0.294 41.735 42.059 -0.051 0.000 0.904 28 L HN 0.296 nan 8.230 nan 0.000 0.435 29 L N -0.559 120.594 121.223 -0.117 0.000 2.056 29 L HA -0.222 4.119 4.340 0.002 0.000 0.207 29 L C 2.541 179.251 176.870 -0.266 0.000 1.078 29 L CA 1.106 55.867 54.840 -0.131 0.000 0.749 29 L CB -0.444 41.500 42.059 -0.192 0.000 0.901 29 L HN 0.258 nan 8.230 nan 0.000 0.433 30 L N -0.205 120.789 121.223 -0.382 0.000 2.089 30 L HA -0.210 4.131 4.340 0.002 0.000 0.213 30 L C 2.230 179.012 176.870 -0.148 0.000 1.079 30 L CA 1.533 56.090 54.840 -0.473 0.000 0.758 30 L CB -0.865 41.028 42.059 -0.277 0.000 0.891 30 L HN 0.362 nan 8.230 nan 0.000 0.433 31 G N -3.015 105.766 108.800 -0.033 0.000 3.042 31 G HA2 -0.068 3.893 3.960 0.002 0.000 0.212 31 G HA3 -0.068 3.893 3.960 0.002 0.000 0.212 31 G C 0.486 175.452 174.900 0.111 0.000 1.166 31 G CA -0.323 44.808 45.100 0.053 0.000 0.767 31 G HN 0.252 nan 8.290 nan 0.000 0.546 32 H N 1.600 120.704 119.070 0.056 0.000 2.764 32 H HA 0.110 4.667 4.556 0.001 0.000 0.341 32 H C -1.206 174.182 175.328 0.100 0.000 1.072 32 H CA -1.290 54.813 56.048 0.092 0.000 1.444 32 H CB 2.251 32.089 29.762 0.127 0.000 1.458 32 H HN -0.012 nan 8.280 nan 0.000 0.572 33 P HA -0.128 nan 4.420 nan 0.000 0.218 33 P C 1.031 178.368 177.300 0.062 0.000 1.148 33 P CA 1.488 64.591 63.100 0.005 0.000 0.822 33 P CB 0.024 31.657 31.700 -0.113 0.000 0.784 34 A N -1.376 121.571 122.820 0.212 0.000 2.067 34 A HA -0.189 4.132 4.320 0.002 0.000 0.219 34 A C 2.205 179.844 177.584 0.092 0.000 1.158 34 A CA 1.085 53.110 52.037 -0.020 0.000 0.661 34 A CB -1.577 17.178 19.000 -0.409 0.000 0.801 34 A HN 0.194 nan 8.150 nan 0.000 0.452 35 Y N -0.140 120.216 120.300 0.093 0.000 2.347 35 Y HA 0.239 4.789 4.550 0.001 0.000 0.294 35 Y C 2.467 178.390 175.900 0.039 0.000 1.117 35 Y CA 0.633 58.773 58.100 0.066 0.000 1.184 35 Y CB -0.310 38.203 38.460 0.089 0.000 1.047 35 Y HN 0.264 nan 8.280 nan 0.000 0.546 36 A N 0.391 123.266 122.820 0.091 0.000 1.972 36 A HA -0.185 4.135 4.320 0.002 0.000 0.219 36 A C 1.503 179.038 177.584 -0.082 0.000 1.169 36 A CA 1.977 54.007 52.037 -0.012 0.000 0.635 36 A CB -0.752 18.276 19.000 0.046 0.000 0.810 36 A HN 0.650 nan 8.150 nan 0.000 0.446 37 D N -3.060 117.296 120.400 -0.073 0.000 2.368 37 D HA 0.324 4.965 4.640 0.002 0.000 0.218 37 D C 1.068 177.312 176.300 -0.093 0.000 1.112 37 D CA 0.777 54.727 54.000 -0.083 0.000 0.834 37 D CB -0.341 40.411 40.800 -0.079 0.000 0.953 37 D HN 0.697 nan 8.370 nan 0.000 0.505 38 G N 1.103 109.831 108.800 -0.120 0.000 2.205 38 G HA2 -0.407 3.553 3.960 0.002 0.000 0.261 38 G HA3 -0.407 3.553 3.960 0.002 0.000 0.261 38 G C 1.370 176.241 174.900 -0.048 0.000 0.980 38 G CA 0.313 45.349 45.100 -0.108 0.000 0.632 38 G HN 0.404 nan 8.290 nan 0.000 0.533 39 R N -0.600 119.873 120.500 -0.045 0.000 2.120 39 R HA 0.145 4.486 4.340 0.002 0.000 0.234 39 R C 1.372 177.739 176.300 0.112 0.000 1.123 39 R CA 1.071 57.171 56.100 0.001 0.000 0.975 39 R CB 0.020 30.251 30.300 -0.114 0.000 0.866 39 R HN 0.487 nan 8.270 nan 0.000 0.446 40 L N 1.274 122.568 121.223 0.119 0.000 2.307 40 L HA 0.353 4.694 4.340 0.002 0.000 0.284 40 L C -0.808 176.184 176.870 0.204 0.000 1.023 40 L CA -0.622 54.356 54.840 0.229 0.000 0.810 40 L CB 1.210 43.435 42.059 0.277 0.000 1.231 40 L HN -0.056 nan 8.230 nan 0.000 0.423 41 R N 5.262 125.883 120.500 0.203 0.000 2.670 41 R HA 0.567 4.908 4.340 0.002 0.000 0.289 41 R C -1.187 175.257 176.300 0.239 0.000 0.965 41 R CA -0.712 55.507 56.100 0.200 0.000 0.899 41 R CB 2.278 32.647 30.300 0.114 0.000 1.173 41 R HN 0.557 nan 8.270 nan 0.000 0.456 42 I N 2.361 123.097 120.570 0.275 0.000 2.297 42 I HA 0.254 4.425 4.170 0.002 0.000 0.291 42 I C 0.843 177.069 176.117 0.181 0.000 1.033 42 I CA -0.041 61.382 61.300 0.205 0.000 1.253 42 I CB 1.473 39.562 38.000 0.148 0.000 1.396 42 I HN 0.830 nan 8.210 nan 0.000 0.476 43 G N 4.369 113.300 108.800 0.218 0.000 3.411 43 G HA2 0.520 4.481 3.960 0.002 0.000 0.186 43 G HA3 0.520 4.481 3.960 0.002 0.000 0.186 43 G C 0.152 175.163 174.900 0.185 0.000 1.766 43 G CA -0.207 45.051 45.100 0.263 0.000 0.971 43 G HN 0.677 nan 8.290 nan 0.000 0.590 44 A N -0.399 122.558 122.820 0.227 0.000 2.546 44 A HA 0.499 4.820 4.320 0.002 0.000 0.243 44 A C -0.285 177.276 177.584 -0.038 0.000 1.063 44 A CA 0.356 52.420 52.037 0.044 0.000 0.757 44 A CB -0.410 18.578 19.000 -0.020 0.000 0.991 44 A HN 0.418 nan 8.150 nan 0.000 0.503 45 L N 3.459 124.674 121.223 -0.013 0.000 2.372 45 L HA 0.523 4.864 4.340 0.002 0.000 0.274 45 L C 0.336 177.192 176.870 -0.024 0.000 0.988 45 L CA -0.469 54.357 54.840 -0.023 0.000 0.833 45 L CB 1.926 43.976 42.059 -0.016 0.000 1.236 45 L HN 0.898 nan 8.230 nan 0.000 0.410 46 T N 0.299 114.833 114.554 -0.033 0.000 2.924 46 T HA 0.931 5.282 4.350 0.002 0.000 0.291 46 T C -0.578 174.094 174.700 -0.047 0.000 1.045 46 T CA -0.687 61.395 62.100 -0.030 0.000 1.015 46 T CB 2.658 71.515 68.868 -0.018 0.000 1.103 46 T HN 0.724 nan 8.240 nan 0.000 0.496 47 A N 0.642 123.432 122.820 -0.050 0.000 2.589 47 A HA 0.869 5.190 4.320 0.002 0.000 0.296 47 A C 0.888 178.455 177.584 -0.029 0.000 1.062 47 A CA -0.430 51.567 52.037 -0.067 0.000 0.686 47 A CB 0.867 19.778 19.000 -0.148 0.000 1.282 47 A HN 1.515 nan 8.150 nan 0.000 0.404 48 A N 1.197 124.008 122.820 -0.014 0.000 1.844 48 A HA -0.019 4.302 4.320 0.002 0.000 0.214 48 A C 2.079 179.667 177.584 0.005 0.000 1.217 48 A CA 3.077 55.122 52.037 0.014 0.000 0.644 48 A CB -1.715 17.304 19.000 0.031 0.000 0.850 48 A HN 1.294 nan 8.150 nan 0.000 0.456 49 T N 0.736 115.289 114.554 -0.002 0.000 2.564 49 T HA -0.206 4.145 4.350 0.002 0.000 0.264 49 T C 1.786 176.497 174.700 0.018 0.000 1.100 49 T CA 2.623 64.728 62.100 0.008 0.000 1.171 49 T CB -0.676 68.197 68.868 0.010 0.000 0.863 49 T HN 0.805 nan 8.240 nan 0.000 0.430 50 S N 0.817 116.526 115.700 0.015 0.000 2.582 50 S HA 0.644 5.115 4.470 0.002 0.000 0.234 50 S C 0.641 175.276 174.600 0.058 0.000 0.961 50 S CA -0.240 57.998 58.200 0.063 0.000 0.953 50 S CB -0.127 63.160 63.200 0.145 0.000 0.800 50 S HN 0.635 nan 8.310 nan 0.000 0.471 51 A N 1.087 123.924 122.820 0.028 0.000 2.598 51 A HA 0.437 4.758 4.320 0.002 0.000 0.239 51 A C 1.614 179.221 177.584 0.037 0.000 1.032 51 A CA 0.653 52.707 52.037 0.028 0.000 0.760 51 A CB -1.017 17.996 19.000 0.020 0.000 0.946 51 A HN 1.654 nan 8.150 nan 0.000 0.512 52 G N 1.336 110.160 108.800 0.039 0.000 2.234 52 G HA2 -0.177 3.784 3.960 0.002 0.000 0.235 52 G HA3 -0.177 3.784 3.960 0.002 0.000 0.235 52 G C 0.679 175.604 174.900 0.041 0.000 0.997 52 G CA 0.812 45.933 45.100 0.036 0.000 0.623 52 G HN 2.193 nan 8.290 nan 0.000 0.514 53 S N 0.461 116.199 115.700 0.064 0.000 2.614 53 S HA 0.656 5.127 4.470 0.002 0.000 0.265 53 S C 0.448 175.090 174.600 0.069 0.000 1.303 53 S CA 0.671 58.907 58.200 0.060 0.000 1.000 53 S CB 1.484 64.735 63.200 0.086 0.000 0.935 53 S HN 1.597 nan 8.310 nan 0.000 0.551 54 T N -0.664 113.910 114.554 0.032 0.000 2.922 54 T HA 0.407 4.758 4.350 0.002 0.000 0.285 54 T C 0.962 175.708 174.700 0.077 0.000 1.005 54 T CA -0.849 61.273 62.100 0.037 0.000 1.061 54 T CB 0.953 69.834 68.868 0.021 0.000 1.007 54 T HN 0.502 nan 8.240 nan 0.000 0.502 55 L N 2.799 124.069 121.223 0.077 0.000 2.081 55 L HA 0.113 4.454 4.340 0.002 0.000 0.212 55 L C 2.573 179.499 176.870 0.094 0.000 1.080 55 L CA 2.480 57.398 54.840 0.130 0.000 0.754 55 L CB -1.178 40.912 42.059 0.052 0.000 0.893 55 L HN 1.007 nan 8.230 nan 0.000 0.433 56 G N -1.491 107.328 108.800 0.031 0.000 2.462 56 G HA2 -0.269 3.692 3.960 0.002 0.000 0.220 56 G HA3 -0.269 3.692 3.960 0.002 0.000 0.220 56 G C 1.428 176.308 174.900 -0.033 0.000 1.121 56 G CA 0.812 45.921 45.100 0.015 0.000 0.758 56 G HN 0.530 nan 8.290 nan 0.000 0.559 57 E N -0.396 119.732 120.200 -0.120 0.000 2.153 57 E HA -0.119 4.232 4.350 0.002 0.000 0.194 57 E C 2.145 178.508 176.600 -0.395 0.000 0.988 57 E CA 0.958 57.195 56.400 -0.273 0.000 0.811 57 E CB -0.063 29.398 29.700 -0.400 0.000 0.746 57 E HN 0.570 nan 8.360 nan 0.000 0.466 58 H N -1.479 117.515 119.070 -0.126 0.000 2.476 58 H HA 0.113 4.671 4.556 0.003 0.000 0.292 58 H C 0.467 175.598 175.328 -0.328 0.000 1.019 58 H CA 0.787 56.659 56.048 -0.294 0.000 1.330 58 H CB 0.585 30.065 29.762 -0.469 0.000 1.451 58 H HN 0.098 nan 8.280 nan 0.000 0.535 59 H N 1.034 120.189 119.070 0.143 0.000 2.448 59 H HA 0.153 4.710 4.556 0.001 0.000 0.237 59 H C -1.820 173.518 175.328 0.017 0.000 1.391 59 H CA -1.944 54.172 56.048 0.112 0.000 1.477 59 H CB 1.317 31.065 29.762 -0.023 0.000 1.520 59 H HN 0.245 nan 8.280 nan 0.000 0.502 60 P HA -0.133 nan 4.420 nan 0.000 0.230 60 P C 1.250 178.621 177.300 0.119 0.000 1.158 60 P CA 0.937 64.108 63.100 0.118 0.000 0.769 60 P CB 0.125 31.889 31.700 0.107 0.000 0.807 61 H N -0.640 118.479 119.070 0.082 0.000 2.535 61 H HA 0.123 4.680 4.556 0.001 0.000 0.273 61 H C 1.002 176.350 175.328 0.033 0.000 0.983 61 H CA 0.098 56.173 56.048 0.046 0.000 1.238 61 H CB -0.851 28.930 29.762 0.032 0.000 1.412 61 H HN 0.163 nan 8.280 nan 0.000 0.562 62 L N 3.478 124.426 121.223 -0.458 0.000 2.998 62 L HA 0.068 4.409 4.340 0.002 0.000 0.234 62 L C 1.817 178.619 176.870 -0.113 0.000 1.350 62 L CA 0.101 54.737 54.840 -0.340 0.000 1.202 62 L CB 0.071 41.885 42.059 -0.408 0.000 1.583 62 L HN 0.298 nan 8.230 nan 0.000 0.456 63 T N -2.058 112.472 114.554 -0.040 0.000 2.721 63 T HA -0.155 4.196 4.350 0.002 0.000 0.268 63 T C -0.366 174.368 174.700 0.057 0.000 1.038 63 T CA 1.067 63.179 62.100 0.020 0.000 1.145 63 T CB -1.237 67.652 68.868 0.035 0.000 0.858 63 T HN 0.243 nan 8.240 nan 0.000 0.459 64 P HA 0.145 nan 4.420 nan 0.000 0.222 64 P C 1.041 178.426 177.300 0.141 0.000 1.147 64 P CA 0.782 63.945 63.100 0.105 0.000 0.790 64 P CB -0.163 31.588 31.700 0.084 0.000 0.780 65 L N -2.495 118.744 121.223 0.027 0.000 2.857 65 L HA 0.346 4.687 4.340 0.002 0.000 0.249 65 L C 1.898 178.675 176.870 -0.156 0.000 1.172 65 L CA -0.106 54.679 54.840 -0.092 0.000 0.980 65 L CB -0.312 41.687 42.059 -0.100 0.000 1.299 65 L HN -0.133 nan 8.230 nan 0.000 0.535 66 A N 0.574 123.392 122.820 -0.004 0.000 1.972 66 A HA -0.214 4.107 4.320 0.002 0.000 0.219 66 A C 2.097 179.688 177.584 0.012 0.000 1.169 66 A CA 1.686 53.735 52.037 0.021 0.000 0.635 66 A CB -0.644 18.401 19.000 0.075 0.000 0.810 66 A HN 0.645 nan 8.150 nan 0.000 0.446 67 H N -1.403 117.682 119.070 0.026 0.000 2.548 67 H HA 0.182 4.739 4.556 0.001 0.000 0.265 67 H C 0.032 175.381 175.328 0.035 0.000 0.969 67 H CA -0.090 55.974 56.048 0.027 0.000 1.155 67 H CB -0.296 29.481 29.762 0.025 0.000 1.394 67 H HN 0.146 nan 8.280 nan 0.000 0.570 68 R N 1.709 121.899 120.500 -0.516 0.000 2.623 68 R HA 0.161 4.502 4.340 0.002 0.000 0.271 68 R C -0.405 175.847 176.300 -0.080 0.000 1.043 68 R CA -0.312 55.620 56.100 -0.281 0.000 1.083 68 R CB 1.124 31.286 30.300 -0.229 0.000 0.974 68 R HN 0.016 nan 8.270 nan 0.000 0.436 69 V N 4.081 123.983 119.914 -0.021 0.000 2.432 69 V HA 0.105 4.226 4.120 0.002 0.000 0.275 69 V C 0.512 176.617 176.094 0.018 0.000 1.043 69 V CA -0.660 61.649 62.300 0.016 0.000 0.925 69 V CB 1.685 33.526 31.823 0.030 0.000 0.985 69 V HN 0.393 nan 8.190 nan 0.000 0.466 70 V N 5.726 125.659 119.914 0.033 0.000 2.572 70 V HA 0.175 4.296 4.120 0.002 0.000 0.291 70 V C 0.465 176.570 176.094 0.019 0.000 1.039 70 V CA -0.088 62.225 62.300 0.022 0.000 1.055 70 V CB 0.716 32.556 31.823 0.029 0.000 0.969 70 V HN 0.919 nan 8.190 nan 0.000 0.482 71 E N 5.818 126.024 120.200 0.010 0.000 2.243 71 E HA 0.426 4.777 4.350 0.002 0.000 0.260 71 E C -2.570 174.035 176.600 0.008 0.000 0.985 71 E CA -2.114 54.295 56.400 0.015 0.000 0.858 71 E CB 1.226 30.939 29.700 0.022 0.000 1.210 71 E HN 0.453 nan 8.360 nan 0.000 0.411 72 P HA 0.009 nan 4.420 nan 0.000 0.269 72 P C -0.897 176.410 177.300 0.012 0.000 1.209 72 P CA 0.031 63.138 63.100 0.012 0.000 0.776 72 P CB 0.390 32.099 31.700 0.016 0.000 0.876 73 T N 3.977 118.540 114.554 0.015 0.000 2.775 73 T HA 0.220 4.571 4.350 0.002 0.000 0.287 73 T C 0.100 174.814 174.700 0.024 0.000 0.909 73 T CA -0.028 62.084 62.100 0.021 0.000 1.081 73 T CB -0.683 68.207 68.868 0.037 0.000 0.891 73 T HN 0.486 nan 8.240 nan 0.000 0.544 74 E N 1.642 121.855 120.200 0.020 0.000 2.390 74 E HA 0.618 4.969 4.350 0.002 0.000 0.277 74 E C 0.631 177.245 176.600 0.023 0.000 0.939 74 E CA -1.175 55.237 56.400 0.020 0.000 0.769 74 E CB 1.312 31.023 29.700 0.018 0.000 1.251 74 E HN 0.238 nan 8.360 nan 0.000 0.450 75 A N 2.052 124.886 122.820 0.023 0.000 1.978 75 A HA -0.157 4.164 4.320 0.002 0.000 0.220 75 A C 2.165 179.769 177.584 0.033 0.000 1.170 75 A CA 2.384 54.437 52.037 0.026 0.000 0.636 75 A CB -0.931 18.082 19.000 0.022 0.000 0.810 75 A HN 0.769 nan 8.150 nan 0.000 0.448 76 A N -0.596 122.242 122.820 0.030 0.000 1.877 76 A HA -0.037 4.284 4.320 0.002 0.000 0.216 76 A C 2.217 179.833 177.584 0.054 0.000 1.186 76 A CA 1.882 53.940 52.037 0.035 0.000 0.620 76 A CB -0.921 18.095 19.000 0.027 0.000 0.822 76 A HN 0.434 nan 8.150 nan 0.000 0.443 77 V N -0.178 119.767 119.914 0.052 0.000 2.427 77 V HA -0.179 3.942 4.120 0.002 0.000 0.248 77 V C 2.300 178.456 176.094 0.104 0.000 1.051 77 V CA 1.768 64.109 62.300 0.069 0.000 1.048 77 V CB -0.602 31.245 31.823 0.041 0.000 0.666 77 V HN 0.548 nan 8.190 nan 0.000 0.456 78 L N -0.047 121.214 121.223 0.062 0.000 2.558 78 L HA 0.269 4.610 4.340 0.002 0.000 0.225 78 L C 1.489 178.469 176.870 0.183 0.000 1.128 78 L CA 0.174 55.033 54.840 0.031 0.000 0.868 78 L CB -0.586 41.460 42.059 -0.021 0.000 1.006 78 L HN 0.401 nan 8.230 nan 0.000 0.454 79 G N -0.994 107.900 108.800 0.156 0.000 2.527 79 G HA2 0.379 4.340 3.960 0.002 0.000 0.248 79 G HA3 0.379 4.340 3.960 0.002 0.000 0.248 79 G C 0.995 175.978 174.900 0.139 0.000 1.231 79 G CA 0.360 45.532 45.100 0.120 0.000 0.838 79 G HN 0.309 nan 8.290 nan 0.000 0.570 80 G N -0.194 108.630 108.800 0.039 0.000 2.176 80 G HA2 -0.205 3.756 3.960 0.002 0.000 0.253 80 G HA3 -0.205 3.756 3.960 0.002 0.000 0.253 80 G C 0.169 174.929 174.900 -0.233 0.000 0.979 80 G CA 0.658 45.703 45.100 -0.091 0.000 0.641 80 G HN 1.033 nan 8.290 nan 0.000 0.530 81 H N 0.186 119.250 119.070 -0.011 0.000 2.469 81 H HA 0.494 5.051 4.556 0.001 0.000 0.342 81 H C 0.628 175.933 175.328 -0.038 0.000 1.115 81 H CA -0.503 55.538 56.048 -0.012 0.000 1.204 81 H CB 1.442 31.202 29.762 -0.002 0.000 1.492 81 H HN 0.030 nan 8.280 nan 0.000 0.499 82 D N 1.534 121.967 120.400 0.055 0.000 2.224 82 D HA 0.042 4.683 4.640 0.002 0.000 0.205 82 D C 0.341 176.601 176.300 -0.067 0.000 0.965 82 D CA 0.842 54.831 54.000 -0.017 0.000 0.852 82 D CB 0.446 41.229 40.800 -0.027 0.000 0.947 82 D HN 0.517 nan 8.370 nan 0.000 0.494 83 A N 0.507 123.296 122.820 -0.052 0.000 2.393 83 A HA 0.555 4.876 4.320 0.002 0.000 0.306 83 A C -0.935 176.554 177.584 -0.158 0.000 1.050 83 A CA -0.538 51.391 52.037 -0.180 0.000 0.724 83 A CB 2.194 21.040 19.000 -0.256 0.000 1.248 83 A HN -0.083 nan 8.150 nan 0.000 0.424 84 V N 2.336 122.105 119.914 -0.242 0.000 2.525 84 V HA 0.440 4.561 4.120 0.002 0.000 0.299 84 V C -1.149 174.813 176.094 -0.219 0.000 1.034 84 V CA -0.331 61.876 62.300 -0.155 0.000 0.863 84 V CB 1.248 33.017 31.823 -0.090 0.000 0.999 84 V HN 0.746 nan 8.190 nan 0.000 0.423 85 F N 4.880 124.808 119.950 -0.037 0.000 2.404 85 F HA 0.566 5.095 4.527 0.002 0.000 0.345 85 F C 0.229 176.030 175.800 0.002 0.000 1.110 85 F CA -0.439 57.554 58.000 -0.012 0.000 1.130 85 F CB 1.141 40.129 39.000 -0.021 0.000 1.129 85 F HN 0.204 nan 8.300 nan 0.000 0.500 86 L N 4.136 125.481 121.223 0.203 0.000 2.294 86 L HA 0.568 4.909 4.340 0.002 0.000 0.283 86 L C -0.045 176.913 176.870 0.147 0.000 1.015 86 L CA -0.733 54.195 54.840 0.148 0.000 0.831 86 L CB 1.455 43.598 42.059 0.140 0.000 1.217 86 L HN 0.732 nan 8.230 nan 0.000 0.420 87 A N 6.057 128.942 122.820 0.108 0.000 3.215 87 A HA 0.685 5.006 4.320 0.002 0.000 0.320 87 A C -0.317 177.291 177.584 0.041 0.000 1.084 87 A CA -0.253 51.832 52.037 0.080 0.000 0.969 87 A CB 0.020 19.056 19.000 0.059 0.000 1.064 87 A HN 0.632 nan 8.150 nan 0.000 0.513 88 L N -0.115 121.133 121.223 0.041 0.000 2.271 88 L HA 0.602 4.943 4.340 0.002 0.000 0.265 88 L C -2.411 174.424 176.870 -0.058 0.000 1.013 88 L CA -2.616 52.204 54.840 -0.033 0.000 0.820 88 L CB 1.519 43.583 42.059 0.009 0.000 1.352 88 L HN 0.166 nan 8.230 nan 0.000 0.443 89 P HA 0.129 nan 4.420 nan 0.000 0.279 89 P C -0.981 176.298 177.300 -0.036 0.000 1.239 89 P CA -0.395 62.610 63.100 -0.159 0.000 0.789 89 P CB 0.321 31.807 31.700 -0.357 0.000 0.933 90 H N 1.364 120.511 119.070 0.130 0.000 3.163 90 H HA -0.057 4.500 4.556 0.002 0.000 0.321 90 H C 1.082 176.559 175.328 0.248 0.000 1.006 90 H CA 1.167 57.329 56.048 0.191 0.000 1.344 90 H CB -0.402 29.522 29.762 0.270 0.000 1.272 90 H HN 0.810 nan 8.280 nan 0.000 0.594 91 G N 3.305 112.202 108.800 0.162 0.000 2.399 91 G HA2 -0.313 3.648 3.960 0.002 0.000 0.216 91 G HA3 -0.313 3.648 3.960 0.002 0.000 0.216 91 G C 1.192 176.141 174.900 0.081 0.000 1.096 91 G CA 0.349 45.503 45.100 0.091 0.000 0.650 91 G HN 0.786 nan 8.290 nan 0.000 0.512 92 H N 1.268 120.321 119.070 -0.028 0.000 2.353 92 H HA -0.075 4.482 4.556 0.002 0.000 0.300 92 H C 3.049 178.396 175.328 0.031 0.000 1.090 92 H CA 2.110 58.156 56.048 -0.003 0.000 1.327 92 H CB 0.016 29.777 29.762 -0.002 0.000 1.383 92 H HN 0.647 nan 8.280 nan 0.000 0.508 93 S N 0.768 116.576 115.700 0.181 0.000 2.414 93 S HA 0.004 4.475 4.470 0.002 0.000 0.227 93 S C 2.399 177.118 174.600 0.198 0.000 1.022 93 S CA 0.539 58.844 58.200 0.174 0.000 0.958 93 S CB -0.133 63.174 63.200 0.179 0.000 0.797 93 S HN 0.408 nan 8.310 nan 0.000 0.493 94 A N 2.043 124.923 122.820 0.100 0.000 1.865 94 A HA 0.023 4.344 4.320 0.002 0.000 0.217 94 A C 2.432 180.073 177.584 0.094 0.000 1.191 94 A CA 1.883 53.953 52.037 0.055 0.000 0.623 94 A CB -1.398 17.475 19.000 -0.212 0.000 0.826 94 A HN 0.455 nan 8.150 nan 0.000 0.444 95 V N -0.405 119.530 119.914 0.035 0.000 2.252 95 V HA -0.273 3.848 4.120 0.002 0.000 0.249 95 V C 2.524 178.648 176.094 0.051 0.000 1.056 95 V CA 2.228 64.541 62.300 0.022 0.000 1.022 95 V CB -0.844 30.962 31.823 -0.030 0.000 0.641 95 V HN 0.548 nan 8.190 nan 0.000 0.445 96 L N 0.420 121.685 121.223 0.069 0.000 2.056 96 L HA -0.008 4.333 4.340 0.002 0.000 0.207 96 L C 2.464 179.389 176.870 0.091 0.000 1.078 96 L CA 2.194 57.078 54.840 0.072 0.000 0.749 96 L CB -1.059 41.050 42.059 0.084 0.000 0.901 96 L HN 0.254 nan 8.230 nan 0.000 0.433 97 A N -0.653 122.254 122.820 0.145 0.000 1.978 97 A HA -0.239 4.082 4.320 0.002 0.000 0.220 97 A C 2.088 179.744 177.584 0.119 0.000 1.170 97 A CA 1.662 53.800 52.037 0.169 0.000 0.636 97 A CB -0.562 18.621 19.000 0.305 0.000 0.810 97 A HN 0.730 nan 8.150 nan 0.000 0.448 98 Q N -0.710 119.158 119.800 0.115 0.000 2.245 98 Q HA -0.158 4.183 4.340 0.002 0.000 0.201 98 Q C 1.708 177.732 176.000 0.040 0.000 0.955 98 Q CA 1.341 57.190 55.803 0.076 0.000 0.870 98 Q CB -0.429 28.354 28.738 0.075 0.000 0.945 98 Q HN 0.803 nan 8.270 nan 0.000 0.461 99 Q N 0.740 120.563 119.800 0.038 0.000 2.230 99 Q HA 0.091 4.432 4.340 0.002 0.000 0.202 99 Q C 0.665 176.674 176.000 0.014 0.000 0.963 99 Q CA 0.448 56.265 55.803 0.023 0.000 0.866 99 Q CB 0.071 28.823 28.738 0.023 0.000 0.931 99 Q HN 0.346 nan 8.270 nan 0.000 0.452 100 L N 0.376 121.607 121.223 0.012 0.000 2.468 100 L HA 0.153 4.494 4.340 0.002 0.000 0.254 100 L C 0.480 177.336 176.870 -0.023 0.000 1.171 100 L CA -0.667 54.171 54.840 -0.003 0.000 0.809 100 L CB 0.648 42.702 42.059 -0.009 0.000 1.155 100 L HN -0.076 nan 8.230 nan 0.000 0.473 101 S N 0.703 116.383 115.700 -0.033 0.000 2.568 101 S HA 0.046 4.517 4.470 0.002 0.000 0.282 101 S C -1.603 172.948 174.600 -0.082 0.000 1.338 101 S CA -0.765 57.406 58.200 -0.049 0.000 1.045 101 S CB 0.781 63.953 63.200 -0.047 0.000 0.873 101 S HN 0.457 nan 8.310 nan 0.000 0.516 102 P HA -0.147 nan 4.420 nan 0.000 0.220 102 P C 1.099 178.312 177.300 -0.145 0.000 1.144 102 P CA 1.001 64.032 63.100 -0.114 0.000 0.800 102 P CB 0.131 31.780 31.700 -0.086 0.000 0.772 103 E N -2.570 117.555 120.200 -0.124 0.000 2.562 103 E HA 0.058 4.409 4.350 0.002 0.000 0.214 103 E C -0.089 176.426 176.600 -0.142 0.000 0.979 103 E CA 0.259 56.580 56.400 -0.133 0.000 1.002 103 E CB -0.997 28.643 29.700 -0.100 0.000 1.048 103 E HN 0.005 nan 8.360 nan 0.000 0.488 104 T N 3.280 117.754 114.554 -0.134 0.000 2.905 104 T HA 0.053 4.404 4.350 0.002 0.000 0.299 104 T C 0.273 174.845 174.700 -0.214 0.000 1.024 104 T CA -0.272 61.743 62.100 -0.141 0.000 1.151 104 T CB 0.460 69.260 68.868 -0.114 0.000 0.987 104 T HN 0.153 nan 8.240 nan 0.000 0.535 105 L N 6.256 127.341 121.223 -0.230 0.000 2.565 105 L HA 0.234 4.575 4.340 0.002 0.000 0.275 105 L C -0.442 176.232 176.870 -0.327 0.000 1.137 105 L CA 0.187 54.847 54.840 -0.300 0.000 0.915 105 L CB -0.520 41.356 42.059 -0.306 0.000 1.232 105 L HN 0.461 nan 8.230 nan 0.000 0.473 106 I N 6.942 127.288 120.570 -0.372 0.000 2.336 106 I HA 0.292 4.463 4.170 0.002 0.000 0.292 106 I C -0.077 175.890 176.117 -0.251 0.000 0.991 106 I CA -0.351 60.774 61.300 -0.292 0.000 1.227 106 I CB 1.172 39.018 38.000 -0.257 0.000 1.366 106 I HN 0.532 nan 8.210 nan 0.000 0.466 107 I N 4.863 125.309 120.570 -0.206 0.000 2.390 107 I HA 0.193 4.364 4.170 0.002 0.000 0.283 107 I C -0.496 175.677 176.117 0.094 0.000 1.016 107 I CA -0.407 60.825 61.300 -0.113 0.000 1.151 107 I CB 1.569 39.355 38.000 -0.356 0.000 1.293 107 I HN 0.444 nan 8.210 nan 0.000 0.458 108 D N 5.035 125.567 120.400 0.220 0.000 2.359 108 D HA 0.236 4.877 4.640 0.002 0.000 0.230 108 D C 0.652 177.057 176.300 0.176 0.000 1.118 108 D CA -0.325 53.810 54.000 0.225 0.000 0.844 108 D CB 1.319 42.269 40.800 0.251 0.000 1.059 108 D HN 0.502 nan 8.370 nan 0.000 0.493 109 C N 3.234 122.634 119.300 0.166 0.000 2.448 109 C HA 0.234 4.695 4.460 0.002 0.000 0.280 109 C C 1.622 176.692 174.990 0.133 0.000 1.398 109 C CA 0.372 59.471 59.018 0.135 0.000 1.774 109 C CB -1.077 26.739 27.740 0.127 0.000 1.888 109 C HN 0.701 nan 8.230 nan 0.000 0.519 110 G N -0.440 108.445 108.800 0.142 0.000 2.683 110 G HA2 0.388 4.349 3.960 0.002 0.000 0.260 110 G HA3 0.388 4.349 3.960 0.002 0.000 0.260 110 G C 1.020 176.013 174.900 0.155 0.000 1.238 110 G CA 0.344 45.539 45.100 0.159 0.000 0.934 110 G HN 0.444 nan 8.290 nan 0.000 0.534 111 A N -0.917 122.017 122.820 0.191 0.000 2.169 111 A HA 0.106 4.427 4.320 0.002 0.000 0.212 111 A C 1.799 179.383 177.584 0.001 0.000 1.153 111 A CA 1.518 53.660 52.037 0.176 0.000 0.756 111 A CB -0.266 18.865 19.000 0.218 0.000 0.813 111 A HN 0.604 nan 8.150 nan 0.000 0.471 112 D N -0.621 119.681 120.400 -0.164 0.000 2.158 112 D HA -0.173 4.468 4.640 0.002 0.000 0.197 112 D C 0.615 176.177 176.300 -1.230 0.000 0.995 112 D CA 1.552 55.095 54.000 -0.762 0.000 0.846 112 D CB -0.234 40.161 40.800 -0.676 0.000 0.941 112 D HN 0.584 nan 8.370 nan 0.000 0.456 113 F N -0.550 119.050 119.950 -0.583 0.000 2.654 113 F HA 0.356 4.884 4.527 0.001 0.000 0.303 113 F C 1.686 177.345 175.800 -0.235 0.000 1.099 113 F CA -0.388 57.222 58.000 -0.649 0.000 1.270 113 F CB 0.327 38.555 39.000 -1.288 0.000 1.024 113 F HN -0.237 nan 8.300 nan 0.000 0.548 114 R N 0.054 120.569 120.500 0.026 0.000 2.093 114 R HA 0.125 4.466 4.340 0.002 0.000 0.224 114 R C 0.406 176.784 176.300 0.131 0.000 1.101 114 R CA 0.748 56.973 56.100 0.208 0.000 0.979 114 R CB 0.020 30.496 30.300 0.294 0.000 0.877 114 R HN 0.198 nan 8.270 nan 0.000 0.441 115 L N 0.734 122.044 121.223 0.144 0.000 2.325 115 L HA 0.216 4.557 4.340 0.002 0.000 0.279 115 L C 1.137 178.119 176.870 0.186 0.000 1.054 115 L CA -0.326 54.608 54.840 0.157 0.000 0.804 115 L CB 1.814 44.035 42.059 0.270 0.000 1.200 115 L HN 0.138 nan 8.230 nan 0.000 0.436 116 T N -3.982 110.617 114.554 0.075 0.000 3.054 116 T HA 0.082 4.433 4.350 0.002 0.000 0.255 116 T C 0.129 174.847 174.700 0.029 0.000 1.035 116 T CA -0.289 61.865 62.100 0.090 0.000 0.941 116 T CB 0.029 68.917 68.868 0.033 0.000 1.026 116 T HN 0.465 nan 8.240 nan 0.000 0.533 117 D N 0.668 121.018 120.400 -0.082 0.000 2.425 117 D HA 0.595 5.236 4.640 0.002 0.000 0.240 117 D C 1.061 177.170 176.300 -0.318 0.000 1.080 117 D CA -0.432 53.498 54.000 -0.116 0.000 0.836 117 D CB 1.968 42.746 40.800 -0.035 0.000 1.125 117 D HN 0.078 nan 8.370 nan 0.000 0.525 118 A N 3.646 126.285 122.820 -0.301 0.000 1.933 118 A HA -0.001 4.320 4.320 0.002 0.000 0.218 118 A C 1.989 179.547 177.584 -0.043 0.000 1.175 118 A CA 1.832 53.685 52.037 -0.305 0.000 0.628 118 A CB -0.353 18.656 19.000 0.016 0.000 0.814 118 A HN 0.627 nan 8.150 nan 0.000 0.444 119 A N -0.587 122.231 122.820 -0.002 0.000 1.897 119 A HA 0.069 4.390 4.320 0.002 0.000 0.215 119 A C 2.194 179.820 177.584 0.070 0.000 1.181 119 A CA 1.572 53.634 52.037 0.042 0.000 0.620 119 A CB -0.841 18.176 19.000 0.028 0.000 0.821 119 A HN 0.359 nan 8.150 nan 0.000 0.443 120 V N -0.860 119.103 119.914 0.082 0.000 2.343 120 V HA -0.276 3.845 4.120 0.002 0.000 0.247 120 V C 2.250 178.485 176.094 0.236 0.000 1.051 120 V CA 1.786 64.191 62.300 0.174 0.000 1.036 120 V CB -1.033 30.873 31.823 0.139 0.000 0.654 120 V HN 0.842 nan 8.190 nan 0.000 0.451 121 W N 1.834 123.140 121.300 0.010 0.000 2.301 121 W HA -0.246 4.414 4.660 0.001 0.000 0.325 121 W C 2.391 179.017 176.519 0.177 0.000 1.250 121 W CA 2.580 59.969 57.345 0.073 0.000 1.261 121 W CB -0.295 29.083 29.460 -0.135 0.000 1.157 121 W HN 0.445 nan 8.180 nan 0.000 0.473 122 E N -0.015 120.267 120.200 0.135 0.000 2.110 122 E HA -0.253 4.098 4.350 0.002 0.000 0.193 122 E C 2.271 178.831 176.600 -0.066 0.000 0.988 122 E CA 1.127 57.566 56.400 0.065 0.000 0.804 122 E CB -0.764 29.018 29.700 0.135 0.000 0.745 122 E HN 0.327 nan 8.360 nan 0.000 0.458 123 R N 0.553 121.014 120.500 -0.065 0.000 2.094 123 R HA -0.170 4.171 4.340 0.002 0.000 0.239 123 R C 2.037 178.122 176.300 -0.358 0.000 1.137 123 R CA 1.742 57.724 56.100 -0.197 0.000 0.943 123 R CB -0.221 29.961 30.300 -0.196 0.000 0.850 123 R HN 0.140 nan 8.270 nan 0.000 0.433 124 F N -1.656 118.138 119.950 -0.260 0.000 2.416 124 F HA -0.003 4.525 4.527 0.001 0.000 0.296 124 F C 1.347 176.716 175.800 -0.718 0.000 1.099 124 F CA 0.729 58.467 58.000 -0.436 0.000 1.427 124 F CB 0.136 38.880 39.000 -0.427 0.000 1.079 124 F HN 0.062 nan 8.300 nan 0.000 0.536 125 Y N -1.201 118.761 120.300 -0.564 0.000 2.462 125 Y HA 0.341 4.891 4.550 0.001 0.000 0.253 125 Y C 2.012 177.713 175.900 -0.331 0.000 1.095 125 Y CA 0.290 57.971 58.100 -0.699 0.000 1.283 125 Y CB 0.217 37.806 38.460 -1.452 0.000 1.138 125 Y HN 0.031 nan 8.280 nan 0.000 0.522 126 G N 0.554 109.290 108.800 -0.107 0.000 2.179 126 G HA2 -0.298 3.663 3.960 0.002 0.000 0.260 126 G HA3 -0.298 3.663 3.960 0.002 0.000 0.260 126 G C 0.303 175.279 174.900 0.127 0.000 0.977 126 G CA 0.479 45.586 45.100 0.011 0.000 0.641 126 G HN 0.477 nan 8.290 nan 0.000 0.533 127 S N -0.740 115.110 115.700 0.250 0.000 2.726 127 S HA 0.839 5.310 4.470 0.002 0.000 0.308 127 S C 0.189 175.054 174.600 0.442 0.000 1.115 127 S CA 0.280 58.688 58.200 0.346 0.000 0.965 127 S CB 1.883 65.350 63.200 0.445 0.000 1.145 127 S HN 1.076 nan 8.310 nan 0.000 0.532 128 S N 0.876 116.746 115.700 0.282 0.000 2.585 128 S HA 0.188 4.659 4.470 0.002 0.000 0.273 128 S C 0.021 174.686 174.600 0.109 0.000 1.339 128 S CA -0.580 57.747 58.200 0.212 0.000 1.028 128 S CB -0.173 63.082 63.200 0.091 0.000 0.906 128 S HN 0.767 nan 8.310 nan 0.000 0.528 129 H N 0.890 119.893 119.070 -0.111 0.000 2.899 129 H HA 0.248 4.805 4.556 0.002 0.000 0.303 129 H C 1.018 176.054 175.328 -0.487 0.000 1.042 129 H CA -0.189 55.541 56.048 -0.530 0.000 1.479 129 H CB 0.579 30.189 29.762 -0.252 0.000 1.493 129 H HN 0.797 nan 8.280 nan 0.000 0.534 130 A N 3.857 126.072 122.820 -1.008 0.000 2.119 130 A HA 0.269 4.590 4.320 0.002 0.000 0.216 130 A C 1.209 178.327 177.584 -0.778 0.000 1.152 130 A CA 0.931 52.446 52.037 -0.869 0.000 0.708 130 A CB 0.003 18.258 19.000 -1.242 0.000 0.805 130 A HN 1.031 nan 8.150 nan 0.000 0.460 131 G N -1.676 106.396 108.800 -1.214 0.000 2.331 131 G HA2 0.356 4.317 3.960 0.002 0.000 0.479 131 G HA3 0.356 4.317 3.960 0.002 0.000 0.479 131 G C -0.441 174.124 174.900 -0.559 0.000 1.262 131 G CA -0.232 44.446 45.100 -0.703 0.000 1.029 131 G HN 1.396 nan 8.290 nan 0.000 0.487 132 S N -1.113 114.539 115.700 -0.080 0.000 2.548 132 S HA 0.861 5.332 4.470 0.002 0.000 0.286 132 S C -1.361 173.415 174.600 0.294 0.000 1.098 132 S CA -0.782 57.455 58.200 0.062 0.000 0.930 132 S CB 2.272 65.534 63.200 0.103 0.000 1.070 132 S HN 0.959 nan 8.310 nan 0.000 0.480 133 W N 0.370 121.757 121.300 0.144 0.000 2.799 133 W HA 0.531 5.192 4.660 0.001 0.000 0.349 133 W C -2.871 173.687 176.519 0.065 0.000 1.100 133 W CA -2.637 54.729 57.345 0.035 0.000 1.174 133 W CB -0.455 28.964 29.460 -0.068 0.000 1.427 133 W HN 0.420 nan 8.180 nan 0.000 0.547 134 P HA -0.170 nan 4.420 nan 0.000 0.259 134 P C -0.652 176.792 177.300 0.240 0.000 1.163 134 P CA 0.718 63.924 63.100 0.177 0.000 0.760 134 P CB 0.066 31.808 31.700 0.070 0.000 0.762 135 Y N 2.803 123.146 120.300 0.072 0.000 2.335 135 Y HA 0.377 4.928 4.550 0.002 0.000 0.331 135 Y C 1.499 177.425 175.900 0.043 0.000 1.094 135 Y CA -0.040 58.098 58.100 0.062 0.000 1.253 135 Y CB 0.574 39.056 38.460 0.037 0.000 1.203 135 Y HN 0.482 nan 8.280 nan 0.000 0.508 136 G N 6.416 115.092 108.800 -0.207 0.000 3.530 136 G HA2 0.203 4.164 3.960 0.002 0.000 0.269 136 G HA3 0.203 4.164 3.960 0.002 0.000 0.269 136 G C -0.694 174.095 174.900 -0.185 0.000 1.314 136 G CA -0.174 44.836 45.100 -0.149 0.000 1.441 136 G HN 0.396 nan 8.290 nan 0.000 0.595 137 L N 0.963 122.109 121.223 -0.127 0.000 2.435 137 L HA 0.458 4.799 4.340 0.002 0.000 0.253 137 L C -1.649 175.250 176.870 0.049 0.000 1.087 137 L CA -2.962 51.860 54.840 -0.030 0.000 0.950 137 L CB 1.686 43.764 42.059 0.032 0.000 1.304 137 L HN -0.079 nan 8.230 nan 0.000 0.453 138 P HA -0.167 nan 4.420 nan 0.000 0.218 138 P C 0.736 178.096 177.300 0.100 0.000 1.146 138 P CA 1.196 64.341 63.100 0.076 0.000 0.813 138 P CB 0.541 32.299 31.700 0.097 0.000 0.778 139 E N -1.134 119.153 120.200 0.145 0.000 2.274 139 E HA 0.002 4.353 4.350 0.002 0.000 0.194 139 E C 0.681 177.355 176.600 0.123 0.000 0.996 139 E CA 0.136 56.675 56.400 0.231 0.000 0.840 139 E CB -0.513 29.409 29.700 0.370 0.000 0.772 139 E HN 0.253 nan 8.360 nan 0.000 0.491 140 L N 2.145 123.338 121.223 -0.052 0.000 2.456 140 L HA 0.112 4.453 4.340 0.002 0.000 0.272 140 L C -2.056 174.614 176.870 -0.333 0.000 1.189 140 L CA -1.829 52.758 54.840 -0.422 0.000 0.846 140 L CB 0.234 42.162 42.059 -0.219 0.000 1.111 140 L HN -0.124 nan 8.230 nan 0.000 0.475 141 P HA 0.045 nan 4.420 nan 0.000 0.264 141 P C 0.643 177.868 177.300 -0.127 0.000 1.193 141 P CA 0.665 63.636 63.100 -0.214 0.000 0.763 141 P CB 0.783 32.364 31.700 -0.198 0.000 0.810 142 G N 2.767 111.531 108.800 -0.061 0.000 2.234 142 G HA2 -0.368 3.593 3.960 0.002 0.000 0.260 142 G HA3 -0.368 3.593 3.960 0.002 0.000 0.260 142 G C 1.175 176.066 174.900 -0.014 0.000 0.987 142 G CA 0.500 45.581 45.100 -0.033 0.000 0.625 142 G HN 0.660 nan 8.290 nan 0.000 0.532 143 A N 0.168 122.979 122.820 -0.014 0.000 1.897 143 A HA 0.229 4.550 4.320 0.002 0.000 0.215 143 A C 2.141 179.743 177.584 0.030 0.000 1.181 143 A CA 2.199 54.250 52.037 0.023 0.000 0.620 143 A CB -0.428 18.597 19.000 0.041 0.000 0.821 143 A HN 0.538 nan 8.150 nan 0.000 0.443 144 R N -0.360 120.157 120.500 0.028 0.000 2.115 144 R HA -0.137 4.203 4.340 0.002 0.000 0.230 144 R C 1.022 177.334 176.300 0.021 0.000 1.111 144 R CA 1.666 57.786 56.100 0.034 0.000 0.976 144 R CB -0.207 30.121 30.300 0.047 0.000 0.870 144 R HN 0.430 nan 8.270 nan 0.000 0.445 145 D N 0.212 120.620 120.400 0.014 0.000 2.183 145 D HA -0.124 4.517 4.640 0.002 0.000 0.203 145 D C 1.718 178.017 176.300 -0.001 0.000 0.969 145 D CA 0.883 54.886 54.000 0.006 0.000 0.842 145 D CB -0.092 40.711 40.800 0.004 0.000 0.957 145 D HN 0.362 nan 8.370 nan 0.000 0.484 146 Q N -0.132 119.671 119.800 0.004 0.000 2.226 146 Q HA -0.026 4.315 4.340 0.002 0.000 0.204 146 Q C 2.098 178.091 176.000 -0.011 0.000 0.975 146 Q CA 0.639 56.444 55.803 0.002 0.000 0.866 146 Q CB 0.148 28.899 28.738 0.021 0.000 0.915 146 Q HN 0.333 nan 8.270 nan 0.000 0.440 147 L N -0.322 120.897 121.223 -0.007 0.000 2.298 147 L HA 0.062 4.403 4.340 0.002 0.000 0.209 147 L C 0.597 177.441 176.870 -0.043 0.000 1.084 147 L CA 0.013 54.839 54.840 -0.023 0.000 0.816 147 L CB 0.069 42.126 42.059 -0.004 0.000 0.967 147 L HN -0.006 nan 8.230 nan 0.000 0.460 148 R N 1.005 121.488 120.500 -0.028 0.000 2.480 148 R HA 0.104 4.445 4.340 0.002 0.000 0.303 148 R C 1.195 177.460 176.300 -0.058 0.000 0.985 148 R CA 0.777 56.856 56.100 -0.034 0.000 1.051 148 R CB -0.095 30.196 30.300 -0.014 0.000 0.935 148 R HN 0.369 nan 8.270 nan 0.000 0.410 149 G N 2.154 110.905 108.800 -0.082 0.000 2.220 149 G HA2 -0.363 3.598 3.960 0.002 0.000 0.269 149 G HA3 -0.363 3.598 3.960 0.002 0.000 0.269 149 G C 0.530 175.355 174.900 -0.123 0.000 0.977 149 G CA 0.827 45.868 45.100 -0.099 0.000 0.634 149 G HN 0.668 nan 8.290 nan 0.000 0.539 150 T N -0.710 113.768 114.554 -0.127 0.000 2.906 150 T HA 0.401 4.752 4.350 0.002 0.000 0.320 150 T C 1.417 175.986 174.700 -0.219 0.000 1.088 150 T CA 0.660 62.661 62.100 -0.165 0.000 1.120 150 T CB 0.473 69.249 68.868 -0.153 0.000 1.000 150 T HN 0.203 nan 8.240 nan 0.000 0.550 151 R N 1.642 121.976 120.500 -0.277 0.000 2.437 151 R HA 0.338 4.679 4.340 0.002 0.000 0.257 151 R C -0.226 175.781 176.300 -0.488 0.000 0.927 151 R CA 0.090 55.990 56.100 -0.334 0.000 1.078 151 R CB 0.385 30.504 30.300 -0.303 0.000 1.161 151 R HN 0.359 nan 8.270 nan 0.000 0.529 152 R N 0.167 120.339 120.500 -0.546 0.000 2.538 152 R HA 0.471 4.812 4.340 0.002 0.000 0.292 152 R C -0.983 175.086 176.300 -0.385 0.000 1.008 152 R CA -0.509 55.075 56.100 -0.860 0.000 0.896 152 R CB 1.757 31.140 30.300 -1.529 0.000 1.187 152 R HN -0.032 nan 8.270 nan 0.000 0.440 153 I N 1.305 121.794 120.570 -0.136 0.000 2.533 153 I HA 0.479 4.650 4.170 0.002 0.000 0.290 153 I C -0.189 176.123 176.117 0.325 0.000 1.056 153 I CA -0.926 60.429 61.300 0.091 0.000 1.057 153 I CB 2.369 40.364 38.000 -0.009 0.000 1.240 153 I HN 0.563 nan 8.210 nan 0.000 0.423 154 A N 6.354 129.367 122.820 0.323 0.000 2.253 154 A HA 0.674 4.995 4.320 0.002 0.000 0.316 154 A C -0.307 177.317 177.584 0.067 0.000 1.327 154 A CA -0.490 51.698 52.037 0.251 0.000 0.917 154 A CB 0.486 19.667 19.000 0.301 0.000 1.162 154 A HN 0.463 nan 8.150 nan 0.000 0.535 155 V N 5.126 125.058 119.914 0.031 0.000 2.614 155 V HA 0.192 4.313 4.120 0.002 0.000 0.291 155 V C -1.949 174.025 176.094 -0.201 0.000 1.049 155 V CA -1.123 61.125 62.300 -0.086 0.000 1.038 155 V CB 0.914 32.739 31.823 0.003 0.000 0.980 155 V HN 0.765 nan 8.190 nan 0.000 0.481 156 P HA 0.173 nan 4.420 nan 0.000 0.269 156 P C 0.314 177.515 177.300 -0.166 0.000 1.215 156 P CA 0.095 62.926 63.100 -0.449 0.000 0.780 156 P CB 0.412 31.765 31.700 -0.578 0.000 0.898 157 G N 0.289 108.991 108.800 -0.164 0.000 2.614 157 G HA2 0.094 4.055 3.960 0.002 0.000 0.239 157 G HA3 0.094 4.055 3.960 0.002 0.000 0.239 157 G C 1.408 176.193 174.900 -0.192 0.000 1.240 157 G CA -0.275 44.646 45.100 -0.298 0.000 0.842 157 G HN 0.762 nan 8.290 nan 0.000 0.584 158 C N -0.135 119.129 119.300 -0.060 0.000 2.436 158 C HA -0.063 4.398 4.460 0.002 0.000 0.277 158 C C 2.209 177.169 174.990 -0.051 0.000 1.241 158 C CA 0.991 59.966 59.018 -0.073 0.000 1.721 158 C CB -1.544 26.125 27.740 -0.119 0.000 2.043 158 C HN 0.658 nan 8.230 nan 0.000 0.472 159 Y N 2.591 122.957 120.300 0.110 0.000 2.181 159 Y HA 0.040 4.591 4.550 0.002 0.000 0.288 159 Y C 0.205 176.046 175.900 -0.099 0.000 1.146 159 Y CA 1.895 60.021 58.100 0.043 0.000 1.164 159 Y CB -2.207 36.287 38.460 0.056 0.000 0.982 159 Y HN 0.268 nan 8.280 nan 0.000 0.515 160 P HA -0.140 nan 4.420 nan 0.000 0.218 160 P C 1.464 178.801 177.300 0.061 0.000 1.148 160 P CA 2.231 65.313 63.100 -0.029 0.000 0.822 160 P CB -0.097 31.577 31.700 -0.042 0.000 0.784 161 T N -0.642 113.938 114.554 0.044 0.000 2.674 161 T HA -0.145 4.206 4.350 0.002 0.000 0.265 161 T C 1.909 176.670 174.700 0.102 0.000 1.039 161 T CA 1.727 63.865 62.100 0.062 0.000 1.150 161 T CB -0.989 67.880 68.868 0.001 0.000 0.864 161 T HN 0.047 nan 8.240 nan 0.000 0.427 162 A N 1.442 124.319 122.820 0.094 0.000 1.877 162 A HA 0.177 4.498 4.320 0.002 0.000 0.216 162 A C 2.639 180.312 177.584 0.148 0.000 1.186 162 A CA 1.874 53.982 52.037 0.118 0.000 0.620 162 A CB -1.147 17.927 19.000 0.124 0.000 0.822 162 A HN 0.505 nan 8.150 nan 0.000 0.443 163 A N -0.279 122.624 122.820 0.140 0.000 1.898 163 A HA 0.005 4.326 4.320 0.002 0.000 0.216 163 A C 2.172 179.864 177.584 0.180 0.000 1.181 163 A CA 1.443 53.562 52.037 0.138 0.000 0.620 163 A CB -0.626 18.414 19.000 0.066 0.000 0.819 163 A HN 0.463 nan 8.150 nan 0.000 0.442 164 L N -0.618 120.721 121.223 0.193 0.000 2.046 164 L HA -0.171 4.170 4.340 0.002 0.000 0.208 164 L C 2.529 179.661 176.870 0.436 0.000 1.077 164 L CA 0.999 56.013 54.840 0.289 0.000 0.747 164 L CB -0.584 41.632 42.059 0.262 0.000 0.896 164 L HN 0.356 nan 8.230 nan 0.000 0.432 165 L N -0.372 121.075 121.223 0.374 0.000 2.093 165 L HA -0.167 4.174 4.340 0.002 0.000 0.208 165 L C 2.874 179.957 176.870 0.355 0.000 1.085 165 L CA 1.070 56.147 54.840 0.396 0.000 0.755 165 L CB -0.719 41.490 42.059 0.251 0.000 0.904 165 L HN 0.235 nan 8.230 nan 0.000 0.435 166 A N -0.271 122.724 122.820 0.292 0.000 1.930 166 A HA -0.092 4.229 4.320 0.002 0.000 0.217 166 A C 2.137 179.975 177.584 0.424 0.000 1.175 166 A CA 1.494 53.711 52.037 0.300 0.000 0.627 166 A CB -0.302 18.809 19.000 0.184 0.000 0.815 166 A HN 0.412 nan 8.150 nan 0.000 0.443 167 L N -2.061 119.369 121.223 0.345 0.000 2.609 167 L HA 0.150 4.491 4.340 0.002 0.000 0.230 167 L C 2.189 179.188 176.870 0.214 0.000 1.064 167 L CA 0.403 55.451 54.840 0.347 0.000 0.873 167 L CB -0.203 42.021 42.059 0.275 0.000 1.139 167 L HN 0.533 nan 8.230 nan 0.000 0.490 168 F N 1.491 121.519 119.950 0.130 0.000 2.134 168 F HA 0.019 4.547 4.527 0.001 0.000 0.299 168 F C -0.779 174.934 175.800 -0.145 0.000 1.097 168 F CA 0.641 58.646 58.000 0.008 0.000 1.264 168 F CB -2.421 36.592 39.000 0.022 0.000 1.001 168 F HN 0.007 nan 8.300 nan 0.000 0.479 169 P HA -0.122 nan 4.420 nan 0.000 0.217 169 P C 1.781 178.729 177.300 -0.587 0.000 1.150 169 P CA 2.543 65.026 63.100 -1.028 0.000 0.832 169 P CB -0.297 30.295 31.700 -1.845 0.000 0.787 170 A N -0.795 121.767 122.820 -0.430 0.000 1.898 170 A HA -0.145 4.176 4.320 0.002 0.000 0.216 170 A C 2.118 179.606 177.584 -0.161 0.000 1.181 170 A CA 1.349 53.244 52.037 -0.236 0.000 0.620 170 A CB -1.581 17.194 19.000 -0.376 0.000 0.819 170 A HN 0.154 nan 8.150 nan 0.000 0.442 171 L N -0.623 120.558 121.223 -0.071 0.000 2.109 171 L HA 0.119 4.460 4.340 0.002 0.000 0.207 171 L C 2.563 179.428 176.870 -0.008 0.000 1.086 171 L CA 1.844 56.675 54.840 -0.014 0.000 0.760 171 L CB -0.562 41.527 42.059 0.051 0.000 0.910 171 L HN 0.310 nan 8.230 nan 0.000 0.437 172 A N -0.751 122.073 122.820 0.006 0.000 2.014 172 A HA 0.145 4.466 4.320 0.002 0.000 0.218 172 A C 2.159 179.730 177.584 -0.023 0.000 1.163 172 A CA 1.019 53.070 52.037 0.023 0.000 0.652 172 A CB -0.771 18.288 19.000 0.098 0.000 0.808 172 A HN 0.441 nan 8.150 nan 0.000 0.449 173 A N -1.082 121.697 122.820 -0.068 0.000 2.276 173 A HA 0.297 4.618 4.320 0.002 0.000 0.212 173 A C 0.732 178.280 177.584 -0.061 0.000 1.230 173 A CA 0.836 52.829 52.037 -0.073 0.000 0.844 173 A CB -0.410 18.524 19.000 -0.109 0.000 0.860 173 A HN 0.425 nan 8.150 nan 0.000 0.486 174 D N -1.544 118.825 120.400 -0.051 0.000 2.751 174 D HA -0.161 4.480 4.640 0.002 0.000 0.233 174 D C 0.403 176.670 176.300 -0.056 0.000 1.149 174 D CA 0.894 54.868 54.000 -0.042 0.000 0.682 174 D CB -1.450 39.334 40.800 -0.027 0.000 1.068 174 D HN 0.511 nan 8.370 nan 0.000 0.429 175 L N -0.434 120.734 121.223 -0.091 0.000 2.640 175 L HA 0.264 4.605 4.340 0.002 0.000 0.230 175 L C 1.219 178.005 176.870 -0.140 0.000 1.123 175 L CA 0.094 54.864 54.840 -0.117 0.000 0.900 175 L CB -0.044 41.924 42.059 -0.152 0.000 1.146 175 L HN 0.225 nan 8.230 nan 0.000 0.484 176 I N -5.599 114.906 120.570 -0.109 0.000 3.095 176 I HA 0.461 4.632 4.170 0.002 0.000 0.310 176 I C -0.613 175.498 176.117 -0.010 0.000 1.196 176 I CA -1.071 60.190 61.300 -0.065 0.000 0.985 176 I CB 1.775 39.723 38.000 -0.087 0.000 1.250 176 I HN -0.291 nan 8.210 nan 0.000 0.446 177 E N 3.466 123.678 120.200 0.021 0.000 2.398 177 E HA 0.189 4.540 4.350 0.002 0.000 0.263 177 E C -1.909 174.714 176.600 0.038 0.000 1.046 177 E CA -1.751 54.666 56.400 0.028 0.000 0.908 177 E CB 0.652 30.374 29.700 0.036 0.000 0.963 177 E HN 0.461 nan 8.360 nan 0.000 0.431 178 P HA 0.051 nan 4.420 nan 0.000 0.249 178 P C -0.386 176.942 177.300 0.046 0.000 1.241 178 P CA 0.255 63.378 63.100 0.039 0.000 0.781 178 P CB 0.259 31.975 31.700 0.028 0.000 1.088 179 A N 0.924 123.773 122.820 0.048 0.000 2.260 179 A HA 0.509 4.830 4.320 0.002 0.000 0.312 179 A C 0.228 177.852 177.584 0.066 0.000 1.321 179 A CA -0.486 51.581 52.037 0.051 0.000 0.928 179 A CB 0.339 19.364 19.000 0.043 0.000 1.158 179 A HN 0.091 nan 8.150 nan 0.000 0.542 180 V N 0.564 120.521 119.914 0.073 0.000 2.815 180 V HA 0.886 5.007 4.120 0.002 0.000 0.314 180 V C -0.169 175.973 176.094 0.081 0.000 1.064 180 V CA -0.454 61.900 62.300 0.089 0.000 0.952 180 V CB 1.721 33.609 31.823 0.110 0.000 1.020 180 V HN 0.616 nan 8.190 nan 0.000 0.439 181 T N 3.003 117.604 114.554 0.080 0.000 2.807 181 T HA 0.703 5.054 4.350 0.002 0.000 0.279 181 T C -0.635 174.116 174.700 0.086 0.000 0.993 181 T CA -0.355 61.786 62.100 0.068 0.000 0.970 181 T CB 1.479 70.372 68.868 0.042 0.000 0.950 181 T HN 0.784 nan 8.240 nan 0.000 0.441 182 V N 3.852 123.836 119.914 0.116 0.000 2.483 182 V HA 0.497 4.618 4.120 0.002 0.000 0.297 182 V C -0.464 175.688 176.094 0.095 0.000 1.027 182 V CA -0.805 61.588 62.300 0.156 0.000 0.855 182 V CB 1.832 33.822 31.823 0.278 0.000 0.995 182 V HN 0.700 nan 8.190 nan 0.000 0.424 183 V N 3.981 123.917 119.914 0.036 0.000 2.378 183 V HA 0.851 4.971 4.120 0.002 0.000 0.288 183 V C 0.249 176.345 176.094 0.004 0.000 1.016 183 V CA -0.382 61.887 62.300 -0.050 0.000 0.840 183 V CB 1.583 33.372 31.823 -0.058 0.000 0.994 183 V HN 0.995 nan 8.190 nan 0.000 0.431 184 A N 4.695 127.500 122.820 -0.024 0.000 2.343 184 A HA 0.839 5.160 4.320 0.002 0.000 0.308 184 A C -0.491 177.180 177.584 0.145 0.000 1.092 184 A CA -0.624 51.497 52.037 0.139 0.000 0.751 184 A CB 1.785 21.011 19.000 0.376 0.000 1.203 184 A HN 1.296 nan 8.150 nan 0.000 0.452 185 V N 0.879 120.884 119.914 0.152 0.000 2.509 185 V HA 0.831 4.952 4.120 0.002 0.000 0.284 185 V C 0.095 176.315 176.094 0.210 0.000 1.047 185 V CA -0.053 62.339 62.300 0.152 0.000 0.952 185 V CB 1.158 33.032 31.823 0.085 0.000 0.988 185 V HN 0.996 nan 8.190 nan 0.000 0.469 186 S N 3.205 119.045 115.700 0.232 0.000 2.536 186 S HA 0.792 5.263 4.470 0.002 0.000 0.287 186 S C 0.252 174.913 174.600 0.102 0.000 1.101 186 S CA 0.046 58.345 58.200 0.165 0.000 0.950 186 S CB 1.402 64.740 63.200 0.231 0.000 1.056 186 S HN 1.629 nan 8.310 nan 0.000 0.481 187 G N 1.197 110.018 108.800 0.035 0.000 2.667 187 G HA2 0.315 4.276 3.960 0.002 0.000 0.250 187 G HA3 0.315 4.276 3.960 0.002 0.000 0.250 187 G C 1.101 176.006 174.900 0.008 0.000 1.212 187 G CA 0.212 45.316 45.100 0.006 0.000 0.874 187 G HN 0.953 nan 8.290 nan 0.000 0.561 188 T N -2.523 112.026 114.554 -0.007 0.000 3.113 188 T HA -0.053 4.298 4.350 0.002 0.000 0.256 188 T C 2.327 177.040 174.700 0.021 0.000 1.131 188 T CA 1.070 63.174 62.100 0.006 0.000 1.074 188 T CB -0.177 68.691 68.868 -0.000 0.000 0.944 188 T HN 0.585 nan 8.240 nan 0.000 0.516 189 S N 1.400 117.074 115.700 -0.045 0.000 2.419 189 S HA 0.036 4.507 4.470 0.002 0.000 0.233 189 S C 2.324 176.982 174.600 0.096 0.000 1.016 189 S CA 0.799 58.963 58.200 -0.059 0.000 0.974 189 S CB -1.326 61.672 63.200 -0.336 0.000 0.786 189 S HN 0.610 nan 8.310 nan 0.000 0.492 190 G N 2.148 110.974 108.800 0.044 0.000 2.491 190 G HA2 -0.099 3.862 3.960 0.002 0.000 0.218 190 G HA3 -0.099 3.862 3.960 0.002 0.000 0.218 190 G C 1.616 176.595 174.900 0.130 0.000 1.180 190 G CA 0.921 46.061 45.100 0.066 0.000 0.774 190 G HN 0.863 nan 8.290 nan 0.000 0.562 191 A N 0.007 122.893 122.820 0.110 0.000 2.234 191 A HA 0.424 4.745 4.320 0.002 0.000 0.216 191 A C 1.717 179.357 177.584 0.094 0.000 1.167 191 A CA 1.558 53.642 52.037 0.078 0.000 0.698 191 A CB -0.902 18.087 19.000 -0.018 0.000 0.779 191 A HN 1.975 nan 8.150 nan 0.000 0.475 192 G N -1.442 107.456 108.800 0.162 0.000 2.725 192 G HA2 -0.224 3.736 3.960 0.002 0.000 0.220 192 G HA3 -0.224 3.736 3.960 0.002 0.000 0.220 192 G C 0.332 175.253 174.900 0.036 0.000 1.357 192 G CA 0.187 45.360 45.100 0.122 0.000 0.866 192 G HN 0.679 nan 8.290 nan 0.000 0.548 193 R N 0.103 120.483 120.500 -0.200 0.000 2.397 193 R HA 0.566 4.907 4.340 0.002 0.000 0.241 193 R C 1.413 177.620 176.300 -0.155 0.000 0.914 193 R CA 0.960 56.854 56.100 -0.343 0.000 1.071 193 R CB -0.189 29.661 30.300 -0.750 0.000 1.116 193 R HN 1.315 nan 8.270 nan 0.000 0.524 194 A N 1.113 123.878 122.820 -0.091 0.000 2.492 194 A HA 0.472 4.793 4.320 0.002 0.000 0.254 194 A C 0.004 177.569 177.584 -0.031 0.000 1.091 194 A CA 0.032 52.036 52.037 -0.054 0.000 0.768 194 A CB 0.289 19.267 19.000 -0.037 0.000 1.028 194 A HN 0.404 nan 8.150 nan 0.000 0.498 195 A N 3.615 126.420 122.820 -0.025 0.000 2.347 195 A HA 0.590 4.911 4.320 0.002 0.000 0.287 195 A C 0.720 178.297 177.584 -0.011 0.000 1.199 195 A CA 0.374 52.403 52.037 -0.012 0.000 0.851 195 A CB -0.350 18.644 19.000 -0.009 0.000 1.118 195 A HN 1.458 nan 8.150 nan 0.000 0.525 196 T N -0.951 113.597 114.554 -0.011 0.000 2.916 196 T HA 0.446 4.797 4.350 0.002 0.000 0.292 196 T C 1.066 175.760 174.700 -0.010 0.000 1.055 196 T CA 0.092 62.185 62.100 -0.012 0.000 1.009 196 T CB 1.198 70.056 68.868 -0.017 0.000 1.118 196 T HN 0.297 nan 8.240 nan 0.000 0.497 197 T N 0.941 115.490 114.554 -0.010 0.000 2.699 197 T HA -0.137 4.214 4.350 0.002 0.000 0.268 197 T C 1.429 176.122 174.700 -0.012 0.000 1.036 197 T CA 1.872 63.967 62.100 -0.009 0.000 1.147 197 T CB -0.670 68.194 68.868 -0.007 0.000 0.862 197 T HN 0.705 nan 8.240 nan 0.000 0.446 198 D N 0.539 120.928 120.400 -0.018 0.000 2.218 198 D HA -0.005 4.636 4.640 0.002 0.000 0.204 198 D C 1.677 177.957 176.300 -0.033 0.000 0.976 198 D CA 0.747 54.730 54.000 -0.028 0.000 0.853 198 D CB -0.060 40.714 40.800 -0.042 0.000 0.939 198 D HN 0.380 nan 8.370 nan 0.000 0.481 199 L N -0.281 120.926 121.223 -0.025 0.000 2.616 199 L HA 0.189 4.530 4.340 0.002 0.000 0.229 199 L C 0.652 177.521 176.870 -0.001 0.000 1.110 199 L CA -0.240 54.589 54.840 -0.017 0.000 0.884 199 L CB 0.333 42.386 42.059 -0.011 0.000 1.115 199 L HN -0.111 nan 8.230 nan 0.000 0.481 200 L N 0.408 121.630 121.223 -0.002 0.000 2.514 200 L HA -0.020 4.320 4.340 0.002 0.000 0.280 200 L C 1.803 178.674 176.870 0.003 0.000 1.223 200 L CA 0.177 55.019 54.840 0.003 0.000 0.864 200 L CB 0.592 42.652 42.059 0.001 0.000 1.118 200 L HN 0.152 nan 8.230 nan 0.000 0.494 201 G N 2.127 110.931 108.800 0.006 0.000 2.469 201 G HA2 -0.309 3.652 3.960 0.002 0.000 0.220 201 G HA3 -0.309 3.652 3.960 0.002 0.000 0.220 201 G C 1.521 176.422 174.900 0.001 0.000 1.136 201 G CA 0.915 46.017 45.100 0.004 0.000 0.759 201 G HN 0.848 nan 8.290 nan 0.000 0.562 202 A N 0.594 123.415 122.820 0.001 0.000 1.969 202 A HA 0.041 4.362 4.320 0.002 0.000 0.218 202 A C 2.245 179.828 177.584 -0.001 0.000 1.169 202 A CA 1.745 53.782 52.037 -0.000 0.000 0.635 202 A CB -0.172 18.828 19.000 0.000 0.000 0.810 202 A HN 0.399 nan 8.150 nan 0.000 0.445 203 E N 0.068 120.267 120.200 -0.002 0.000 2.076 203 E HA -0.107 4.244 4.350 0.002 0.000 0.190 203 E C 2.203 178.801 176.600 -0.003 0.000 0.979 203 E CA 1.626 58.024 56.400 -0.003 0.000 0.807 203 E CB -0.641 29.055 29.700 -0.006 0.000 0.761 203 E HN 0.653 nan 8.360 nan 0.000 0.454 204 V N -0.290 119.622 119.914 -0.004 0.000 2.649 204 V HA 0.082 4.203 4.120 0.002 0.000 0.248 204 V C 1.472 177.566 176.094 -0.001 0.000 1.054 204 V CA 0.201 62.499 62.300 -0.004 0.000 1.073 204 V CB -0.534 31.285 31.823 -0.007 0.000 0.699 204 V HN -0.023 nan 8.190 nan 0.000 0.463 205 I N 2.813 123.382 120.570 -0.001 0.000 2.741 205 I HA 0.362 4.533 4.170 0.002 0.000 0.288 205 I C 1.610 177.727 176.117 0.000 0.000 1.192 205 I CA 1.480 62.779 61.300 -0.001 0.000 1.426 205 I CB -0.016 37.983 38.000 -0.002 0.000 1.367 205 I HN 0.550 nan 8.210 nan 0.000 0.563 206 G N 3.831 112.632 108.800 0.001 0.000 2.168 206 G HA2 -0.271 3.690 3.960 0.002 0.000 0.263 206 G HA3 -0.271 3.690 3.960 0.002 0.000 0.263 206 G C 0.207 175.109 174.900 0.004 0.000 0.977 206 G CA 0.381 45.482 45.100 0.002 0.000 0.659 206 G HN 0.722 nan 8.290 nan 0.000 0.533 207 S N -0.942 114.761 115.700 0.005 0.000 2.570 207 S HA 0.908 5.378 4.470 0.002 0.000 0.286 207 S C -0.225 174.383 174.600 0.013 0.000 1.099 207 S CA 0.642 58.847 58.200 0.008 0.000 0.913 207 S CB 1.816 65.019 63.200 0.006 0.000 1.085 207 S HN 1.856 nan 8.310 nan 0.000 0.480 208 A N 2.954 125.784 122.820 0.017 0.000 2.414 208 A HA 0.946 5.267 4.320 0.002 0.000 0.306 208 A C -0.847 176.757 177.584 0.033 0.000 1.054 208 A CA -0.943 51.111 52.037 0.028 0.000 0.724 208 A CB 1.203 20.218 19.000 0.025 0.000 1.267 208 A HN 0.971 nan 8.150 nan 0.000 0.418 209 R N 1.033 121.566 120.500 0.055 0.000 2.566 209 R HA 0.742 5.083 4.340 0.002 0.000 0.271 209 R C -0.512 175.860 176.300 0.121 0.000 1.071 209 R CA -0.418 55.722 56.100 0.067 0.000 0.915 209 R CB 1.504 31.839 30.300 0.059 0.000 1.228 209 R HN 1.079 nan 8.270 nan 0.000 0.449 210 A N 2.487 125.346 122.820 0.066 0.000 2.351 210 A HA 0.595 4.916 4.320 0.002 0.000 0.257 210 A C -0.898 176.752 177.584 0.111 0.000 1.087 210 A CA -0.330 51.718 52.037 0.018 0.000 0.798 210 A CB 0.145 19.099 19.000 -0.075 0.000 1.033 210 A HN 0.785 nan 8.150 nan 0.000 0.488 211 Y N -1.714 118.541 120.300 -0.074 0.000 2.609 211 Y HA 0.554 5.106 4.550 0.002 0.000 0.336 211 Y C -0.072 175.801 175.900 -0.045 0.000 1.129 211 Y CA -1.547 56.530 58.100 -0.039 0.000 1.040 211 Y CB 0.748 39.208 38.460 -0.001 0.000 1.310 211 Y HN 0.622 nan 8.280 nan 0.000 0.460 212 N N 0.858 119.565 118.700 0.011 0.000 2.714 212 N HA -0.230 4.511 4.740 0.002 0.000 0.252 212 N C -0.524 174.893 175.510 -0.155 0.000 1.014 212 N CA 1.302 54.319 53.050 -0.054 0.000 0.735 212 N CB -1.300 37.188 38.487 0.002 0.000 0.924 212 N HN 0.898 nan 8.380 nan 0.000 0.540 213 I N -4.541 115.942 120.570 -0.146 0.000 3.021 213 I HA 0.534 4.705 4.170 0.002 0.000 0.303 213 I C 1.285 177.349 176.117 -0.088 0.000 1.044 213 I CA -0.254 60.944 61.300 -0.171 0.000 1.266 213 I CB 0.934 38.848 38.000 -0.143 0.000 1.447 213 I HN 0.179 nan 8.210 nan 0.000 0.593 214 A N 2.911 125.683 122.820 -0.081 0.000 2.869 214 A HA 0.024 4.345 4.320 0.002 0.000 0.280 214 A C 1.388 178.982 177.584 0.017 0.000 1.458 214 A CA 1.117 53.136 52.037 -0.029 0.000 0.776 214 A CB -2.310 16.673 19.000 -0.028 0.000 1.028 214 A HN 2.699 nan 8.150 nan 0.000 0.547 215 G N -3.613 105.219 108.800 0.053 0.000 2.179 215 G HA2 -0.035 3.926 3.960 0.002 0.000 0.220 215 G HA3 -0.035 3.926 3.960 0.002 0.000 0.220 215 G C 1.676 176.715 174.900 0.231 0.000 0.990 215 G CA 1.290 46.477 45.100 0.144 0.000 0.646 215 G HN 2.209 nan 8.290 nan 0.000 0.517 216 V N -1.707 118.290 119.914 0.138 0.000 3.129 216 V HA 0.283 4.404 4.120 0.002 0.000 0.259 216 V C 1.306 177.504 176.094 0.173 0.000 1.116 216 V CA 1.179 63.559 62.300 0.133 0.000 1.127 216 V CB -0.385 31.443 31.823 0.009 0.000 0.742 216 V HN 0.521 nan 8.190 nan 0.000 0.474 217 H N 1.625 120.736 119.070 0.069 0.000 2.928 217 H HA 0.219 4.776 4.556 0.001 0.000 0.338 217 H C 1.225 176.571 175.328 0.030 0.000 1.047 217 H CA 0.665 56.738 56.048 0.042 0.000 1.435 217 H CB 0.931 30.727 29.762 0.057 0.000 1.428 217 H HN 0.356 nan 8.280 nan 0.000 0.590 218 R N 2.690 123.120 120.500 -0.117 0.000 2.285 218 R HA -0.067 4.274 4.340 0.002 0.000 0.213 218 R C 1.405 177.753 176.300 0.079 0.000 1.068 218 R CA 0.733 56.728 56.100 -0.174 0.000 1.004 218 R CB 0.070 30.109 30.300 -0.434 0.000 0.873 218 R HN 0.741 nan 8.270 nan 0.000 0.467 219 H N -1.052 118.183 119.070 0.275 0.000 2.535 219 H HA 0.047 4.604 4.556 0.001 0.000 0.273 219 H C 1.541 176.733 175.328 -0.226 0.000 0.983 219 H CA 0.643 56.716 56.048 0.041 0.000 1.238 219 H CB 0.474 30.242 29.762 0.011 0.000 1.412 219 H HN 0.155 nan 8.280 nan 0.000 0.562 220 T N 1.972 116.489 114.554 -0.060 0.000 2.635 220 T HA -0.134 4.217 4.350 0.002 0.000 0.267 220 T C -0.580 173.993 174.700 -0.211 0.000 1.040 220 T CA 1.426 63.449 62.100 -0.128 0.000 1.156 220 T CB -1.162 67.723 68.868 0.027 0.000 0.863 220 T HN 0.445 nan 8.240 nan 0.000 0.430 221 P HA -0.021 nan 4.420 nan 0.000 0.223 221 P C 1.324 178.528 177.300 -0.161 0.000 1.151 221 P CA 1.068 63.981 63.100 -0.310 0.000 0.787 221 P CB 0.032 31.413 31.700 -0.532 0.000 0.788 222 E N 0.019 120.142 120.200 -0.129 0.000 2.072 222 E HA -0.089 4.262 4.350 0.002 0.000 0.190 222 E C 2.096 178.644 176.600 -0.087 0.000 0.982 222 E CA 0.607 56.964 56.400 -0.071 0.000 0.803 222 E CB -0.354 29.343 29.700 -0.005 0.000 0.755 222 E HN 0.153 nan 8.360 nan 0.000 0.453 223 I N 0.906 121.411 120.570 -0.109 0.000 2.179 223 I HA -0.252 3.919 4.170 0.002 0.000 0.242 223 I C 2.593 178.679 176.117 -0.051 0.000 1.088 223 I CA 1.017 62.266 61.300 -0.084 0.000 1.357 223 I CB -0.377 37.537 38.000 -0.143 0.000 1.051 223 I HN 0.151 nan 8.210 nan 0.000 0.409 224 A N 0.244 123.029 122.820 -0.059 0.000 1.908 224 A HA -0.307 4.014 4.320 0.002 0.000 0.218 224 A C 2.338 179.897 177.584 -0.042 0.000 1.181 224 A CA 2.081 54.099 52.037 -0.032 0.000 0.627 224 A CB -0.803 18.181 19.000 -0.026 0.000 0.818 224 A HN 0.553 nan 8.150 nan 0.000 0.445 225 Q N -0.653 119.105 119.800 -0.071 0.000 2.050 225 Q HA -0.116 4.225 4.340 0.002 0.000 0.202 225 Q C 2.066 177.997 176.000 -0.116 0.000 0.980 225 Q CA 1.836 57.583 55.803 -0.093 0.000 0.840 225 Q CB -0.616 28.047 28.738 -0.125 0.000 0.898 225 Q HN 0.537 nan 8.270 nan 0.000 0.424 226 G N 0.937 109.656 108.800 -0.134 0.000 2.432 226 G HA2 -0.205 3.756 3.960 0.002 0.000 0.219 226 G HA3 -0.205 3.756 3.960 0.002 0.000 0.219 226 G C 1.364 176.238 174.900 -0.044 0.000 1.135 226 G CA 0.742 45.773 45.100 -0.116 0.000 0.767 226 G HN 0.325 nan 8.290 nan 0.000 0.550 227 L N -0.615 120.603 121.223 -0.008 0.000 2.131 227 L HA 0.096 4.437 4.340 0.002 0.000 0.206 227 L C 3.065 179.940 176.870 0.008 0.000 1.087 227 L CA 0.390 55.248 54.840 0.030 0.000 0.767 227 L CB -0.266 41.824 42.059 0.052 0.000 0.917 227 L HN 0.118 nan 8.230 nan 0.000 0.441 228 R N 0.263 120.756 120.500 -0.011 0.000 2.152 228 R HA -0.109 4.232 4.340 0.002 0.000 0.232 228 R C 2.261 178.546 176.300 -0.025 0.000 1.117 228 R CA 1.141 57.233 56.100 -0.014 0.000 0.981 228 R CB -0.355 29.934 30.300 -0.018 0.000 0.870 228 R HN 0.313 nan 8.270 nan 0.000 0.451 229 A N 0.859 123.652 122.820 -0.045 0.000 2.121 229 A HA -0.068 4.253 4.320 0.002 0.000 0.218 229 A C 1.950 179.505 177.584 -0.047 0.000 1.154 229 A CA 1.267 53.270 52.037 -0.056 0.000 0.679 229 A CB -0.064 18.883 19.000 -0.089 0.000 0.795 229 A HN 0.252 nan 8.150 nan 0.000 0.458 230 V N -4.696 115.201 119.914 -0.027 0.000 3.483 230 V HA 0.423 4.544 4.120 0.002 0.000 0.301 230 V C 0.326 176.424 176.094 0.006 0.000 1.389 230 V CA 0.609 62.903 62.300 -0.009 0.000 1.101 230 V CB -0.396 31.446 31.823 0.032 0.000 0.971 230 V HN 0.250 nan 8.190 nan 0.000 0.434 231 T N 0.796 115.351 114.554 0.001 0.000 2.885 231 T HA 0.303 4.654 4.350 0.002 0.000 0.322 231 T C -0.099 174.601 174.700 -0.000 0.000 1.387 231 T CA 0.296 62.398 62.100 0.003 0.000 1.041 231 T CB 1.996 70.871 68.868 0.011 0.000 1.287 231 T HN 0.498 nan 8.240 nan 0.000 0.491 232 D N 1.876 122.276 120.400 -0.000 0.000 2.333 232 D HA 0.029 4.670 4.640 0.002 0.000 0.208 232 D C 0.620 176.921 176.300 0.003 0.000 0.984 232 D CA -0.063 53.937 54.000 -0.000 0.000 0.873 232 D CB 0.311 41.111 40.800 -0.001 0.000 0.935 232 D HN 0.359 nan 8.370 nan 0.000 0.521 233 R N 1.318 121.821 120.500 0.005 0.000 2.774 233 R HA 0.122 4.463 4.340 0.002 0.000 0.269 233 R C -0.222 176.084 176.300 0.010 0.000 1.068 233 R CA -0.226 55.878 56.100 0.008 0.000 1.180 233 R CB 0.331 30.637 30.300 0.009 0.000 1.077 233 R HN 0.078 nan 8.270 nan 0.000 0.513 234 D N 1.674 122.081 120.400 0.012 0.000 2.344 234 D HA 0.085 4.726 4.640 0.002 0.000 0.253 234 D C -0.207 176.105 176.300 0.019 0.000 1.255 234 D CA 0.069 54.078 54.000 0.015 0.000 0.894 234 D CB 0.893 41.702 40.800 0.015 0.000 1.067 234 D HN 0.051 nan 8.370 nan 0.000 0.492 235 V N 2.504 122.430 119.914 0.020 0.000 2.530 235 V HA 0.243 4.364 4.120 0.002 0.000 0.282 235 V C 0.652 176.764 176.094 0.029 0.000 1.048 235 V CA -0.143 62.172 62.300 0.026 0.000 0.997 235 V CB 1.286 33.123 31.823 0.023 0.000 0.987 235 V HN 0.635 nan 8.190 nan 0.000 0.477 236 S N 4.170 119.891 115.700 0.036 0.000 2.548 236 S HA 0.833 5.304 4.470 0.002 0.000 0.286 236 S C -1.162 173.467 174.600 0.048 0.000 1.098 236 S CA -0.757 57.468 58.200 0.040 0.000 0.930 236 S CB 2.096 65.319 63.200 0.039 0.000 1.070 236 S HN 0.377 nan 8.310 nan 0.000 0.480 237 V N 2.051 121.997 119.914 0.053 0.000 2.482 237 V HA 0.590 4.711 4.120 0.002 0.000 0.295 237 V C -0.141 176.003 176.094 0.084 0.000 1.026 237 V CA -0.605 61.734 62.300 0.065 0.000 0.856 237 V CB 1.536 33.388 31.823 0.047 0.000 1.001 237 V HN 1.000 nan 8.190 nan 0.000 0.424 238 S N 5.730 121.480 115.700 0.083 0.000 2.410 238 S HA 0.630 5.101 4.470 0.002 0.000 0.304 238 S C -1.029 173.642 174.600 0.118 0.000 1.095 238 S CA -0.338 57.908 58.200 0.076 0.000 1.089 238 S CB 0.038 63.262 63.200 0.040 0.000 0.968 238 S HN 0.553 nan 8.310 nan 0.000 0.480 239 F N 4.574 124.486 119.950 -0.064 0.000 2.477 239 F HA 0.600 5.128 4.527 0.001 0.000 0.335 239 F C -0.542 175.148 175.800 -0.183 0.000 1.130 239 F CA -0.481 57.444 58.000 -0.125 0.000 0.948 239 F CB 1.862 40.778 39.000 -0.141 0.000 1.154 239 F HN 0.402 nan 8.300 nan 0.000 0.439 240 T N 8.092 122.133 114.554 -0.854 0.000 2.864 240 T HA 0.392 4.743 4.350 0.002 0.000 0.299 240 T C -2.933 171.117 174.700 -1.083 0.000 1.011 240 T CA -1.248 60.347 62.100 -0.841 0.000 0.975 240 T CB 1.531 70.159 68.868 -0.401 0.000 0.962 240 T HN 0.320 nan 8.240 nan 0.000 0.448 241 P HA 0.536 nan 4.420 nan 0.000 0.288 241 P C -1.049 175.955 177.300 -0.493 0.000 1.267 241 P CA -0.623 61.837 63.100 -1.067 0.000 0.815 241 P CB 1.305 32.114 31.700 -1.485 0.000 0.989 242 V N 4.222 124.082 119.914 -0.089 0.000 2.483 242 V HA 0.275 4.396 4.120 0.002 0.000 0.297 242 V C 0.396 176.633 176.094 0.239 0.000 1.027 242 V CA -0.779 61.573 62.300 0.086 0.000 0.855 242 V CB 1.780 33.613 31.823 0.017 0.000 0.995 242 V HN 0.429 nan 8.190 nan 0.000 0.424 243 L N 6.156 127.548 121.223 0.281 0.000 2.360 243 L HA 0.537 4.878 4.340 0.002 0.000 0.276 243 L C -0.105 176.822 176.870 0.095 0.000 1.121 243 L CA 0.016 54.956 54.840 0.168 0.000 0.845 243 L CB 0.977 43.072 42.059 0.060 0.000 1.143 243 L HN 0.681 nan 8.230 nan 0.000 0.452 244 I N 1.671 122.285 120.570 0.074 0.000 2.957 244 I HA 0.503 4.674 4.170 0.002 0.000 0.310 244 I C -2.362 173.769 176.117 0.024 0.000 1.063 244 I CA -2.675 58.651 61.300 0.043 0.000 1.033 244 I CB 1.797 39.822 38.000 0.042 0.000 1.230 244 I HN 0.273 nan 8.210 nan 0.000 0.447 245 P HA 0.288 nan 4.420 nan 0.000 0.235 245 P C -0.788 176.509 177.300 -0.005 0.000 1.765 245 P CA 0.170 63.272 63.100 0.002 0.000 1.034 245 P CB -0.328 31.373 31.700 0.002 0.000 1.984 246 A N 0.639 123.454 122.820 -0.009 0.000 2.539 246 A HA 0.534 4.855 4.320 0.002 0.000 0.296 246 A C 1.139 178.700 177.584 -0.039 0.000 1.073 246 A CA -0.277 51.746 52.037 -0.023 0.000 0.700 246 A CB 1.009 19.998 19.000 -0.018 0.000 1.296 246 A HN 0.142 nan 8.150 nan 0.000 0.405 247 S N 0.595 116.256 115.700 -0.066 0.000 2.425 247 S HA 0.165 4.636 4.470 0.002 0.000 0.225 247 S C 0.837 175.365 174.600 -0.119 0.000 1.024 247 S CA 0.432 58.569 58.200 -0.106 0.000 0.951 247 S CB -0.047 63.063 63.200 -0.150 0.000 0.796 247 S HN 0.691 nan 8.310 nan 0.000 0.498 248 R N 0.019 120.460 120.500 -0.098 0.000 2.837 248 R HA 0.685 5.026 4.340 0.002 0.000 0.271 248 R C -0.589 175.672 176.300 -0.066 0.000 0.993 248 R CA -0.184 55.858 56.100 -0.097 0.000 0.931 248 R CB 1.945 32.177 30.300 -0.113 0.000 1.206 248 R HN 0.421 nan 8.270 nan 0.000 0.474 249 G N 1.206 109.968 108.800 -0.063 0.000 2.592 249 G HA2 0.061 4.021 3.960 0.002 0.000 0.685 249 G HA3 0.061 4.021 3.960 0.002 0.000 0.685 249 G C -1.355 173.530 174.900 -0.025 0.000 1.278 249 G CA -1.033 44.038 45.100 -0.047 0.000 0.822 249 G HN 0.420 nan 8.290 nan 0.000 0.652 250 I N 2.006 122.568 120.570 -0.013 0.000 2.533 250 I HA 0.504 4.675 4.170 0.002 0.000 0.290 250 I C -0.393 175.758 176.117 0.057 0.000 1.056 250 I CA -0.966 60.354 61.300 0.034 0.000 1.057 250 I CB 2.060 40.065 38.000 0.009 0.000 1.240 250 I HN 0.493 nan 8.210 nan 0.000 0.423 251 L N 6.374 127.650 121.223 0.089 0.000 2.353 251 L HA 0.640 4.981 4.340 0.002 0.000 0.270 251 L C -0.374 176.561 176.870 0.109 0.000 1.003 251 L CA -0.350 54.537 54.840 0.078 0.000 0.862 251 L CB 1.278 43.370 42.059 0.054 0.000 1.221 251 L HN 0.722 nan 8.230 nan 0.000 0.430 252 A N 3.493 126.383 122.820 0.118 0.000 2.269 252 A HA 0.609 4.930 4.320 0.002 0.000 0.302 252 A C 0.089 177.719 177.584 0.076 0.000 1.266 252 A CA -0.232 51.885 52.037 0.132 0.000 0.894 252 A CB 0.219 19.315 19.000 0.160 0.000 1.147 252 A HN 0.682 nan 8.150 nan 0.000 0.537 253 T N 2.589 117.177 114.554 0.057 0.000 2.743 253 T HA 0.429 4.780 4.350 0.002 0.000 0.292 253 T C -0.459 174.255 174.700 0.024 0.000 0.972 253 T CA -0.082 62.026 62.100 0.015 0.000 0.967 253 T CB 0.110 68.976 68.868 -0.003 0.000 0.926 253 T HN 0.650 nan 8.240 nan 0.000 0.459 254 C N 3.697 122.998 119.300 0.002 0.000 2.408 254 C HA 0.870 5.331 4.460 0.002 0.000 0.321 254 C C 0.663 175.648 174.990 -0.009 0.000 1.245 254 C CA -0.939 58.102 59.018 0.037 0.000 1.523 254 C CB 0.573 28.366 27.740 0.089 0.000 2.178 254 C HN 1.031 nan 8.230 nan 0.000 0.488 255 T N -0.090 114.489 114.554 0.040 0.000 2.896 255 T HA 0.925 5.276 4.350 0.002 0.000 0.297 255 T C -0.833 173.942 174.700 0.125 0.000 1.108 255 T CA -0.498 61.625 62.100 0.039 0.000 1.004 255 T CB 2.033 70.905 68.868 0.006 0.000 1.159 255 T HN 1.499 nan 8.240 nan 0.000 0.499 256 A N 1.552 124.480 122.820 0.179 0.000 2.577 256 A HA 0.732 5.053 4.320 0.002 0.000 0.297 256 A C -0.734 176.947 177.584 0.162 0.000 1.060 256 A CA -1.064 51.076 52.037 0.171 0.000 0.697 256 A CB 1.255 20.374 19.000 0.199 0.000 1.281 256 A HN 0.707 nan 8.150 nan 0.000 0.402 257 R N 0.580 121.142 120.500 0.103 0.000 2.638 257 R HA 0.449 4.790 4.340 0.002 0.000 0.268 257 R C 0.053 176.403 176.300 0.084 0.000 1.006 257 R CA 0.590 56.739 56.100 0.082 0.000 1.088 257 R CB 0.197 30.529 30.300 0.053 0.000 0.950 257 R HN 0.820 nan 8.270 nan 0.000 0.419 258 T N 1.543 116.144 114.554 0.078 0.000 2.923 258 T HA 0.418 4.769 4.350 0.002 0.000 0.311 258 T C -0.046 174.677 174.700 0.039 0.000 1.183 258 T CA -0.700 61.431 62.100 0.052 0.000 1.020 258 T CB 0.777 69.687 68.868 0.069 0.000 1.165 258 T HN 0.416 nan 8.240 nan 0.000 0.482 259 R N 1.758 122.270 120.500 0.019 0.000 2.472 259 R HA 0.332 4.673 4.340 0.002 0.000 0.279 259 R C 0.226 176.532 176.300 0.010 0.000 0.953 259 R CA -0.225 55.885 56.100 0.016 0.000 1.088 259 R CB 0.195 30.501 30.300 0.010 0.000 1.197 259 R HN 0.485 nan 8.270 nan 0.000 0.536 260 S N 2.873 118.574 115.700 0.003 0.000 2.584 260 S HA 0.395 4.866 4.470 0.002 0.000 0.273 260 S C -2.261 172.347 174.600 0.013 0.000 1.311 260 S CA -0.973 57.224 58.200 -0.004 0.000 1.034 260 S CB 1.151 64.331 63.200 -0.032 0.000 0.939 260 S HN 0.033 nan 8.310 nan 0.000 0.513 261 P HA 0.194 nan 4.420 nan 0.000 0.277 261 P C 0.924 178.242 177.300 0.030 0.000 1.240 261 P CA -0.709 62.403 63.100 0.021 0.000 0.798 261 P CB 0.440 32.148 31.700 0.013 0.000 0.979 262 L N 2.678 123.926 121.223 0.042 0.000 2.013 262 L HA -0.246 4.095 4.340 0.002 0.000 0.212 262 L C 2.272 179.168 176.870 0.043 0.000 1.073 262 L CA 2.789 57.662 54.840 0.055 0.000 0.753 262 L CB -1.724 40.361 42.059 0.044 0.000 0.890 262 L HN 0.512 nan 8.230 nan 0.000 0.432 263 S N -1.212 114.504 115.700 0.028 0.000 2.380 263 S HA -0.377 4.094 4.470 0.002 0.000 0.229 263 S C 2.045 176.659 174.600 0.023 0.000 1.043 263 S CA 1.754 59.967 58.200 0.022 0.000 1.038 263 S CB -0.888 62.319 63.200 0.012 0.000 0.872 263 S HN 0.728 nan 8.310 nan 0.000 0.456 264 Q N 0.449 120.260 119.800 0.018 0.000 2.172 264 Q HA 0.097 4.438 4.340 0.002 0.000 0.200 264 Q C 2.181 178.195 176.000 0.022 0.000 0.964 264 Q CA 1.195 57.004 55.803 0.009 0.000 0.855 264 Q CB -0.210 28.525 28.738 -0.004 0.000 0.918 264 Q HN 0.668 nan 8.270 nan 0.000 0.444 265 L N -0.148 121.097 121.223 0.038 0.000 2.044 265 L HA -0.147 4.194 4.340 0.002 0.000 0.205 265 L C 2.592 179.573 176.870 0.186 0.000 1.075 265 L CA 0.914 55.803 54.840 0.081 0.000 0.747 265 L CB -0.398 41.688 42.059 0.045 0.000 0.903 265 L HN 0.120 nan 8.230 nan 0.000 0.435 266 R N 0.249 120.819 120.500 0.116 0.000 2.112 266 R HA -0.231 4.110 4.340 0.002 0.000 0.242 266 R C 2.319 178.693 176.300 0.123 0.000 1.137 266 R CA 1.747 57.910 56.100 0.106 0.000 0.944 266 R CB -1.003 29.327 30.300 0.050 0.000 0.857 266 R HN 0.409 nan 8.270 nan 0.000 0.435 267 A N 1.317 124.180 122.820 0.072 0.000 1.908 267 A HA -0.143 4.178 4.320 0.002 0.000 0.218 267 A C 2.467 180.068 177.584 0.028 0.000 1.181 267 A CA 1.982 54.043 52.037 0.040 0.000 0.627 267 A CB -0.634 18.373 19.000 0.011 0.000 0.818 267 A HN 0.431 nan 8.150 nan 0.000 0.445 268 A N -1.296 121.537 122.820 0.022 0.000 1.883 268 A HA -0.129 4.192 4.320 0.002 0.000 0.217 268 A C 2.101 179.555 177.584 -0.217 0.000 1.186 268 A CA 1.676 53.654 52.037 -0.098 0.000 0.624 268 A CB -0.887 18.032 19.000 -0.136 0.000 0.822 268 A HN 0.614 nan 8.150 nan 0.000 0.444 269 Y N 0.128 120.357 120.300 -0.120 0.000 2.145 269 Y HA -0.205 4.346 4.550 0.001 0.000 0.286 269 Y C 2.568 178.446 175.900 -0.037 0.000 1.145 269 Y CA 1.911 59.943 58.100 -0.115 0.000 1.148 269 Y CB -0.330 38.142 38.460 0.020 0.000 0.981 269 Y HN 0.429 nan 8.280 nan 0.000 0.507 270 E N 0.148 120.435 120.200 0.146 0.000 2.077 270 E HA -0.243 4.108 4.350 0.002 0.000 0.193 270 E C 2.110 178.790 176.600 0.134 0.000 0.989 270 E CA 1.347 57.826 56.400 0.133 0.000 0.800 270 E CB -0.146 29.602 29.700 0.080 0.000 0.746 270 E HN 0.357 nan 8.360 nan 0.000 0.452 271 K N 0.804 121.235 120.400 0.052 0.000 2.025 271 K HA -0.117 4.204 4.320 0.002 0.000 0.207 271 K C 2.199 178.839 176.600 0.066 0.000 1.049 271 K CA 1.134 57.465 56.287 0.073 0.000 0.933 271 K CB -0.121 32.375 32.500 -0.007 0.000 0.714 271 K HN 0.093 nan 8.250 nan 0.000 0.438 272 A N -0.017 122.703 122.820 -0.166 0.000 1.940 272 A HA -0.155 4.166 4.320 0.002 0.000 0.219 272 A C 1.211 178.682 177.584 -0.189 0.000 1.176 272 A CA 1.378 53.206 52.037 -0.348 0.000 0.631 272 A CB -0.397 18.041 19.000 -0.935 0.000 0.814 272 A HN 0.476 nan 8.150 nan 0.000 0.446 273 Y N -1.246 119.084 120.300 0.050 0.000 2.500 273 Y HA 0.090 4.641 4.550 0.002 0.000 0.246 273 Y C 1.983 177.887 175.900 0.007 0.000 1.146 273 Y CA -0.492 57.632 58.100 0.040 0.000 1.230 273 Y CB -0.549 37.950 38.460 0.064 0.000 1.214 273 Y HN 0.689 nan 8.280 nan 0.000 0.526 274 H N -0.910 118.258 119.070 0.164 0.000 2.387 274 H HA 0.013 4.570 4.556 0.002 0.000 0.299 274 H C 1.337 176.720 175.328 0.092 0.000 1.099 274 H CA 1.637 57.748 56.048 0.105 0.000 1.315 274 H CB -0.159 29.640 29.762 0.062 0.000 1.380 274 H HN 0.180 nan 8.280 nan 0.000 0.513 275 A N 1.211 123.628 122.820 -0.672 0.000 2.460 275 A HA 0.112 4.433 4.320 0.002 0.000 0.258 275 A C 0.236 177.740 177.584 -0.133 0.000 1.300 275 A CA -0.413 51.404 52.037 -0.367 0.000 0.913 275 A CB 0.195 18.907 19.000 -0.480 0.000 1.031 275 A HN 0.212 nan 8.150 nan 0.000 0.512 276 E N 1.240 121.423 120.200 -0.028 0.000 2.152 276 E HA 0.165 4.516 4.350 0.002 0.000 0.285 276 E C -1.678 174.913 176.600 -0.014 0.000 1.043 276 E CA -1.983 54.447 56.400 0.049 0.000 0.839 276 E CB 1.228 31.038 29.700 0.183 0.000 1.069 276 E HN 0.265 nan 8.360 nan 0.000 0.399 277 P HA -0.069 nan 4.420 nan 0.000 0.223 277 P C 0.717 177.784 177.300 -0.388 0.000 1.151 277 P CA 0.891 63.804 63.100 -0.312 0.000 0.787 277 P CB 0.149 31.537 31.700 -0.520 0.000 0.788 278 F N -0.590 119.386 119.950 0.044 0.000 2.749 278 F HA 0.185 4.712 4.527 0.001 0.000 0.300 278 F C 1.261 177.086 175.800 0.043 0.000 1.103 278 F CA -0.057 57.969 58.000 0.044 0.000 1.342 278 F CB 0.007 39.028 39.000 0.035 0.000 1.098 278 F HN -0.224 nan 8.300 nan 0.000 0.586 279 I N 0.354 120.998 120.570 0.124 0.000 2.321 279 I HA 0.121 4.292 4.170 0.002 0.000 0.291 279 I C -1.018 175.148 176.117 0.080 0.000 0.998 279 I CA -1.054 60.236 61.300 -0.015 0.000 1.227 279 I CB 0.509 38.243 38.000 -0.444 0.000 1.368 279 I HN -0.042 nan 8.210 nan 0.000 0.466 280 Y N 7.083 127.361 120.300 -0.037 0.000 2.328 280 Y HA 0.491 5.042 4.550 0.002 0.000 0.333 280 Y C -0.772 175.073 175.900 -0.092 0.000 0.958 280 Y CA -0.778 57.267 58.100 -0.092 0.000 1.167 280 Y CB 1.319 39.628 38.460 -0.251 0.000 1.151 280 Y HN 0.409 nan 8.280 nan 0.000 0.470 281 L N 7.239 128.182 121.223 -0.468 0.000 2.278 281 L HA 0.218 4.559 4.340 0.002 0.000 0.287 281 L C -0.173 176.289 176.870 -0.680 0.000 1.072 281 L CA -0.589 54.032 54.840 -0.364 0.000 0.819 281 L CB 0.396 42.376 42.059 -0.132 0.000 1.176 281 L HN 0.602 nan 8.230 nan 0.000 0.435 282 M N 4.520 123.849 119.600 -0.452 0.000 2.248 282 M HA 0.064 4.545 4.480 0.002 0.000 0.343 282 M C -1.942 174.206 176.300 -0.252 0.000 1.243 282 M CA -1.606 53.493 55.300 -0.335 0.000 1.025 282 M CB -0.901 31.635 32.600 -0.107 0.000 1.759 282 M HN 0.215 nan 8.290 nan 0.000 0.452 283 P HA 0.028 nan 4.420 nan 0.000 0.269 283 P C -0.169 177.098 177.300 -0.055 0.000 1.215 283 P CA -0.216 62.830 63.100 -0.090 0.000 0.780 283 P CB 0.303 31.987 31.700 -0.027 0.000 0.898 284 E N 1.406 121.581 120.200 -0.042 0.000 2.966 284 E HA -0.033 4.318 4.350 0.002 0.000 0.254 284 E C 1.506 178.095 176.600 -0.019 0.000 0.923 284 E CA 1.872 58.256 56.400 -0.028 0.000 0.960 284 E CB -0.601 29.088 29.700 -0.019 0.000 0.901 284 E HN 0.801 nan 8.360 nan 0.000 0.525 285 G N 3.445 112.234 108.800 -0.019 0.000 2.148 285 G HA2 -0.316 3.645 3.960 0.002 0.000 0.254 285 G HA3 -0.316 3.645 3.960 0.002 0.000 0.254 285 G C 0.253 175.150 174.900 -0.005 0.000 0.981 285 G CA 0.517 45.610 45.100 -0.012 0.000 0.670 285 G HN 0.484 nan 8.290 nan 0.000 0.528 286 Q N -1.022 118.773 119.800 -0.008 0.000 2.348 286 Q HA 0.829 5.170 4.340 0.002 0.000 0.271 286 Q C -0.258 175.744 176.000 0.003 0.000 1.067 286 Q CA -0.760 55.048 55.803 0.008 0.000 0.839 286 Q CB 2.090 30.843 28.738 0.025 0.000 1.354 286 Q HN 0.303 nan 8.270 nan 0.000 0.447 287 L N 1.727 122.964 121.223 0.022 0.000 2.388 287 L HA 0.573 4.914 4.340 0.002 0.000 0.264 287 L C -2.369 174.541 176.870 0.067 0.000 0.998 287 L CA -2.276 52.578 54.840 0.024 0.000 0.817 287 L CB 2.094 44.158 42.059 0.008 0.000 1.338 287 L HN 0.417 nan 8.230 nan 0.000 0.414 288 P HA 0.206 nan 4.420 nan 0.000 0.269 288 P C -1.492 175.861 177.300 0.089 0.000 1.209 288 P CA -0.306 62.877 63.100 0.138 0.000 0.776 288 P CB 0.418 32.200 31.700 0.136 0.000 0.876 289 R N -0.645 119.909 120.500 0.090 0.000 2.686 289 R HA 0.468 4.809 4.340 0.002 0.000 0.283 289 R C 0.661 176.960 176.300 -0.002 0.000 0.978 289 R CA -0.766 55.358 56.100 0.040 0.000 0.897 289 R CB 0.522 30.844 30.300 0.037 0.000 1.192 289 R HN 0.393 nan 8.270 nan 0.000 0.457 290 T N -0.805 113.741 114.554 -0.012 0.000 2.833 290 T HA -0.096 4.255 4.350 0.002 0.000 0.269 290 T C 2.003 176.666 174.700 -0.060 0.000 1.054 290 T CA 1.195 63.269 62.100 -0.042 0.000 1.135 290 T CB -0.448 68.405 68.868 -0.026 0.000 0.869 290 T HN 0.767 nan 8.240 nan 0.000 0.466 291 G N 1.599 110.376 108.800 -0.038 0.000 2.469 291 G HA2 -0.065 3.896 3.960 0.002 0.000 0.220 291 G HA3 -0.065 3.896 3.960 0.002 0.000 0.220 291 G C 1.826 176.695 174.900 -0.053 0.000 1.136 291 G CA 0.804 45.881 45.100 -0.038 0.000 0.759 291 G HN 0.772 nan 8.290 nan 0.000 0.562 292 A N -0.000 122.785 122.820 -0.057 0.000 2.119 292 A HA 0.252 4.573 4.320 0.002 0.000 0.217 292 A C 2.298 179.770 177.584 -0.186 0.000 1.153 292 A CA 1.887 53.885 52.037 -0.066 0.000 0.692 292 A CB -0.194 18.828 19.000 0.036 0.000 0.799 292 A HN 0.959 nan 8.150 nan 0.000 0.458 293 V N -3.631 116.139 119.914 -0.240 0.000 3.528 293 V HA 0.396 4.517 4.120 0.002 0.000 0.294 293 V C 0.659 176.667 176.094 -0.144 0.000 1.404 293 V CA -0.505 61.631 62.300 -0.274 0.000 1.065 293 V CB -0.769 30.838 31.823 -0.359 0.000 0.904 293 V HN 0.255 nan 8.190 nan 0.000 0.435 294 I N 3.133 123.637 120.570 -0.110 0.000 2.683 294 I HA 0.436 4.607 4.170 0.002 0.000 0.286 294 I C 1.624 177.697 176.117 -0.074 0.000 1.175 294 I CA 1.803 63.051 61.300 -0.087 0.000 1.429 294 I CB 0.491 38.445 38.000 -0.077 0.000 1.371 294 I HN 0.499 nan 8.210 nan 0.000 0.569 295 G N 3.822 112.578 108.800 -0.073 0.000 2.184 295 G HA2 -0.285 3.676 3.960 0.002 0.000 0.264 295 G HA3 -0.285 3.676 3.960 0.002 0.000 0.264 295 G C 0.258 175.131 174.900 -0.045 0.000 0.975 295 G CA 0.405 45.469 45.100 -0.060 0.000 0.642 295 G HN 0.847 nan 8.290 nan 0.000 0.536 296 S N -1.333 114.338 115.700 -0.048 0.000 2.739 296 S HA 0.663 5.134 4.470 0.002 0.000 0.306 296 S C 0.384 174.963 174.600 -0.036 0.000 1.115 296 S CA 0.089 58.278 58.200 -0.018 0.000 0.985 296 S CB 1.889 65.088 63.200 -0.002 0.000 1.133 296 S HN 0.269 nan 8.310 nan 0.000 0.541 297 N N 0.043 118.738 118.700 -0.009 0.000 2.276 297 N HA 0.356 5.097 4.740 0.002 0.000 0.212 297 N C 0.010 175.501 175.510 -0.032 0.000 1.127 297 N CA -0.044 52.923 53.050 -0.137 0.000 0.834 297 N CB 0.089 38.329 38.487 -0.410 0.000 1.014 297 N HN 0.807 nan 8.380 nan 0.000 0.491 298 A N -0.014 122.864 122.820 0.097 0.000 2.322 298 A HA 0.726 5.047 4.320 0.002 0.000 0.269 298 A C -0.167 177.468 177.584 0.085 0.000 1.094 298 A CA -0.390 51.753 52.037 0.178 0.000 0.807 298 A CB 0.524 19.631 19.000 0.178 0.000 1.047 298 A HN 0.299 nan 8.150 nan 0.000 0.487 299 A N 1.705 124.624 122.820 0.166 0.000 2.319 299 A HA 0.623 4.944 4.320 0.002 0.000 0.310 299 A C -0.545 177.211 177.584 0.287 0.000 1.152 299 A CA -0.461 51.652 52.037 0.127 0.000 0.783 299 A CB 0.414 19.455 19.000 0.069 0.000 1.184 299 A HN 0.947 nan 8.150 nan 0.000 0.474 300 H N 1.861 120.982 119.070 0.085 0.000 2.467 300 H HA 0.585 5.142 4.556 0.002 0.000 0.326 300 H C -0.950 174.419 175.328 0.067 0.000 1.094 300 H CA -0.431 55.696 56.048 0.132 0.000 1.253 300 H CB 1.566 31.425 29.762 0.162 0.000 1.439 300 H HN 0.524 nan 8.280 nan 0.000 0.479 301 I N 2.436 123.085 120.570 0.130 0.000 2.534 301 I HA 0.457 4.628 4.170 0.002 0.000 0.288 301 I C -0.668 175.439 176.117 -0.016 0.000 1.077 301 I CA -0.620 60.714 61.300 0.056 0.000 1.051 301 I CB 1.917 39.961 38.000 0.074 0.000 1.234 301 I HN 0.564 nan 8.210 nan 0.000 0.425 302 A N 5.832 128.622 122.820 -0.049 0.000 2.401 302 A HA 0.905 5.226 4.320 0.002 0.000 0.310 302 A C -0.797 176.671 177.584 -0.193 0.000 1.075 302 A CA -0.610 51.363 52.037 -0.106 0.000 0.746 302 A CB 1.984 20.938 19.000 -0.077 0.000 1.277 302 A HN 0.598 nan 8.150 nan 0.000 0.425 303 V N -1.524 118.253 119.914 -0.229 0.000 2.960 303 V HA 1.046 5.167 4.120 0.002 0.000 0.315 303 V C -0.105 175.871 176.094 -0.198 0.000 1.087 303 V CA -0.152 61.963 62.300 -0.309 0.000 0.982 303 V CB 1.233 32.841 31.823 -0.359 0.000 1.039 303 V HN 2.358 nan 8.190 nan 0.000 0.437 304 A N 1.931 124.609 122.820 -0.238 0.000 2.586 304 A HA 0.873 5.194 4.320 0.002 0.000 0.290 304 A C -1.467 176.074 177.584 -0.072 0.000 1.086 304 A CA -0.473 51.492 52.037 -0.120 0.000 0.665 304 A CB 1.820 20.747 19.000 -0.123 0.000 1.279 304 A HN 1.640 nan 8.150 nan 0.000 0.423 305 V N 1.608 121.524 119.914 0.004 0.000 2.525 305 V HA 0.390 4.511 4.120 0.002 0.000 0.299 305 V C -1.180 174.923 176.094 0.016 0.000 1.034 305 V CA -0.502 61.831 62.300 0.056 0.000 0.863 305 V CB 1.823 33.708 31.823 0.104 0.000 0.999 305 V HN 0.883 nan 8.190 nan 0.000 0.423 306 D N 3.692 124.098 120.400 0.010 0.000 2.393 306 D HA 0.206 4.847 4.640 0.002 0.000 0.232 306 D C 1.086 177.398 176.300 0.019 0.000 1.192 306 D CA 0.038 54.041 54.000 0.004 0.000 0.882 306 D CB 1.201 41.997 40.800 -0.005 0.000 1.038 306 D HN 0.650 nan 8.370 nan 0.000 0.499 307 E N 2.079 122.289 120.200 0.017 0.000 2.047 307 E HA -0.163 4.188 4.350 0.002 0.000 0.191 307 E C 0.878 177.487 176.600 0.016 0.000 0.987 307 E CA 0.857 57.269 56.400 0.020 0.000 0.799 307 E CB 0.225 29.935 29.700 0.015 0.000 0.752 307 E HN 0.478 nan 8.360 nan 0.000 0.449 308 D N 0.641 121.047 120.400 0.010 0.000 2.158 308 D HA -0.167 4.474 4.640 0.002 0.000 0.197 308 D C 1.532 177.838 176.300 0.011 0.000 0.995 308 D CA 1.533 55.538 54.000 0.009 0.000 0.846 308 D CB -0.143 40.660 40.800 0.005 0.000 0.941 308 D HN 0.203 nan 8.370 nan 0.000 0.456 309 A N -0.447 122.380 122.820 0.013 0.000 2.308 309 A HA 0.062 4.383 4.320 0.002 0.000 0.217 309 A C 0.482 178.081 177.584 0.024 0.000 1.216 309 A CA 0.016 52.062 52.037 0.015 0.000 0.864 309 A CB -0.109 18.897 19.000 0.010 0.000 0.902 309 A HN 0.150 nan 8.150 nan 0.000 0.499 310 Q N 0.039 119.857 119.800 0.029 0.000 2.452 310 Q HA -0.135 4.206 4.340 0.002 0.000 0.318 310 Q C -0.902 175.133 176.000 0.058 0.000 1.386 310 Q CA 1.002 56.828 55.803 0.040 0.000 0.872 310 Q CB -2.184 26.574 28.738 0.032 0.000 1.151 310 Q HN 0.478 nan 8.270 nan 0.000 0.417 311 T N 0.655 115.248 114.554 0.065 0.000 2.928 311 T HA 0.471 4.822 4.350 0.002 0.000 0.296 311 T C -0.846 173.923 174.700 0.115 0.000 1.000 311 T CA -0.595 61.554 62.100 0.082 0.000 0.989 311 T CB 0.692 69.584 68.868 0.040 0.000 1.005 311 T HN 0.278 nan 8.240 nan 0.000 0.442 312 F N 4.625 124.580 119.950 0.007 0.000 2.456 312 F HA 0.583 5.111 4.527 0.002 0.000 0.358 312 F C -0.579 175.219 175.800 -0.003 0.000 1.095 312 F CA -0.542 57.459 58.000 0.001 0.000 1.216 312 F CB 0.543 39.554 39.000 0.018 0.000 1.125 312 F HN 0.253 nan 8.300 nan 0.000 0.549 313 V N 5.772 125.183 119.914 -0.839 0.000 2.531 313 V HA 0.771 4.892 4.120 0.002 0.000 0.301 313 V C -0.430 175.089 176.094 -0.958 0.000 1.034 313 V CA -0.725 61.180 62.300 -0.658 0.000 0.865 313 V CB 1.061 32.693 31.823 -0.319 0.000 0.995 313 V HN 1.044 nan 8.190 nan 0.000 0.424 314 A N 5.853 128.268 122.820 -0.674 0.000 2.356 314 A HA 0.942 5.263 4.320 0.002 0.000 0.310 314 A C -1.016 176.465 177.584 -0.171 0.000 1.075 314 A CA -0.479 51.303 52.037 -0.425 0.000 0.746 314 A CB 1.042 19.916 19.000 -0.211 0.000 1.221 314 A HN 0.761 nan 8.150 nan 0.000 0.443 315 I N 1.593 122.093 120.570 -0.116 0.000 2.433 315 I HA 0.640 4.811 4.170 0.002 0.000 0.292 315 I C 0.299 176.427 176.117 0.019 0.000 1.001 315 I CA -0.254 61.025 61.300 -0.034 0.000 1.119 315 I CB 2.211 40.189 38.000 -0.037 0.000 1.289 315 I HN 0.734 nan 8.210 nan 0.000 0.438 316 A N 4.864 127.718 122.820 0.056 0.000 2.359 316 A HA 0.904 5.225 4.320 0.002 0.000 0.303 316 A C -0.830 176.799 177.584 0.075 0.000 1.066 316 A CA -0.568 51.518 52.037 0.082 0.000 0.730 316 A CB 1.398 20.461 19.000 0.104 0.000 1.211 316 A HN 0.749 nan 8.150 nan 0.000 0.439 317 A N 2.689 125.552 122.820 0.072 0.000 2.317 317 A HA 0.840 5.160 4.320 0.002 0.000 0.327 317 A C -0.139 177.444 177.584 -0.003 0.000 1.178 317 A CA -0.438 51.616 52.037 0.029 0.000 0.817 317 A CB 0.195 19.197 19.000 0.005 0.000 1.189 317 A HN 1.740 nan 8.150 nan 0.000 0.489 318 I N -1.208 119.349 120.570 -0.021 0.000 3.095 318 I HA 0.541 4.712 4.170 0.002 0.000 0.310 318 I C -1.261 174.817 176.117 -0.065 0.000 1.196 318 I CA -0.975 60.297 61.300 -0.047 0.000 0.985 318 I CB 2.209 40.194 38.000 -0.025 0.000 1.250 318 I HN 0.460 nan 8.210 nan 0.000 0.446 319 D N 3.423 123.775 120.400 -0.081 0.000 2.325 319 D HA 0.074 4.715 4.640 0.002 0.000 0.251 319 D C 1.067 177.318 176.300 -0.081 0.000 1.196 319 D CA -0.116 53.834 54.000 -0.083 0.000 0.866 319 D CB 0.915 41.661 40.800 -0.089 0.000 1.101 319 D HN 0.729 nan 8.370 nan 0.000 0.476 320 N N 4.651 123.300 118.700 -0.085 0.000 2.272 320 N HA -0.199 4.542 4.740 0.002 0.000 0.185 320 N C 1.561 177.027 175.510 -0.073 0.000 1.014 320 N CA 0.831 53.825 53.050 -0.093 0.000 0.870 320 N CB -0.167 38.249 38.487 -0.118 0.000 0.975 320 N HN 0.501 nan 8.380 nan 0.000 0.433 321 L N 0.072 121.250 121.223 -0.075 0.000 2.509 321 L HA 0.101 4.442 4.340 0.002 0.000 0.222 321 L C 1.621 178.448 176.870 -0.071 0.000 1.123 321 L CA 0.009 54.811 54.840 -0.063 0.000 0.856 321 L CB 0.284 42.294 42.059 -0.081 0.000 0.985 321 L HN 0.010 nan 8.230 nan 0.000 0.456 322 V N -1.456 118.409 119.914 -0.083 0.000 3.355 322 V HA 0.030 4.151 4.120 0.002 0.000 0.210 322 V C 1.960 177.987 176.094 -0.111 0.000 1.157 322 V CA 0.209 62.452 62.300 -0.095 0.000 1.336 322 V CB -0.333 31.434 31.823 -0.094 0.000 1.317 322 V HN 0.039 nan 8.190 nan 0.000 0.503 323 K N 1.763 122.091 120.400 -0.120 0.000 2.103 323 K HA -0.107 4.214 4.320 0.002 0.000 0.207 323 K C 1.711 178.251 176.600 -0.099 0.000 1.048 323 K CA 1.839 58.047 56.287 -0.131 0.000 0.930 323 K CB -1.099 31.337 32.500 -0.108 0.000 0.716 323 K HN 0.530 nan 8.250 nan 0.000 0.444 324 G N -1.785 106.966 108.800 -0.081 0.000 2.985 324 G HA2 0.022 3.983 3.960 0.002 0.000 0.209 324 G HA3 0.022 3.983 3.960 0.002 0.000 0.209 324 G C 0.553 175.415 174.900 -0.063 0.000 1.165 324 G CA 0.846 45.903 45.100 -0.072 0.000 0.776 324 G HN 0.402 nan 8.290 nan 0.000 0.541 325 T N -0.633 113.885 114.554 -0.059 0.000 3.414 325 T HA 0.321 4.672 4.350 0.002 0.000 0.143 325 T C 2.289 176.965 174.700 -0.039 0.000 0.856 325 T CA 0.573 62.653 62.100 -0.034 0.000 0.849 325 T CB -0.452 68.411 68.868 -0.008 0.000 1.227 325 T HN 0.075 nan 8.240 nan 0.000 0.278 326 A N 0.991 123.778 122.820 -0.054 0.000 2.016 326 A HA 0.409 4.730 4.320 0.002 0.000 0.217 326 A C 2.236 179.771 177.584 -0.081 0.000 1.162 326 A CA 1.808 53.798 52.037 -0.078 0.000 0.662 326 A CB -1.178 17.756 19.000 -0.110 0.000 0.812 326 A HN 0.564 nan 8.150 nan 0.000 0.450 327 G N -0.201 108.543 108.800 -0.094 0.000 2.394 327 G HA2 0.063 4.024 3.960 0.002 0.000 0.215 327 G HA3 0.063 4.024 3.960 0.002 0.000 0.215 327 G C 1.750 176.570 174.900 -0.133 0.000 1.165 327 G CA 1.247 46.272 45.100 -0.124 0.000 0.784 327 G HN 0.688 nan 8.290 nan 0.000 0.535 328 A N 1.554 124.301 122.820 -0.122 0.000 1.873 328 A HA 0.076 4.397 4.320 0.002 0.000 0.218 328 A C 2.869 180.433 177.584 -0.033 0.000 1.193 328 A CA 2.834 54.809 52.037 -0.102 0.000 0.629 328 A CB -1.141 17.797 19.000 -0.103 0.000 0.826 328 A HN 0.951 nan 8.150 nan 0.000 0.447 329 A N -0.869 121.963 122.820 0.020 0.000 1.884 329 A HA -0.118 4.203 4.320 0.002 0.000 0.219 329 A C 2.278 179.994 177.584 0.220 0.000 1.197 329 A CA 2.297 54.422 52.037 0.147 0.000 0.637 329 A CB -1.130 18.003 19.000 0.222 0.000 0.827 329 A HN 0.540 nan 8.150 nan 0.000 0.450 330 V N -0.358 119.645 119.914 0.150 0.000 2.453 330 V HA -0.268 3.853 4.120 0.002 0.000 0.247 330 V C 2.666 178.856 176.094 0.159 0.000 1.048 330 V CA 2.131 64.544 62.300 0.188 0.000 1.049 330 V CB -0.789 31.112 31.823 0.130 0.000 0.672 330 V HN 0.735 nan 8.190 nan 0.000 0.457 331 Q N 0.043 119.883 119.800 0.067 0.000 2.077 331 Q HA -0.229 4.112 4.340 0.002 0.000 0.206 331 Q C 2.417 178.462 176.000 0.075 0.000 0.989 331 Q CA 2.334 58.174 55.803 0.061 0.000 0.853 331 Q CB -0.122 28.576 28.738 -0.065 0.000 0.907 331 Q HN 0.643 nan 8.270 nan 0.000 0.418 332 S N 0.424 116.148 115.700 0.041 0.000 2.368 332 S HA -0.167 4.304 4.470 0.002 0.000 0.225 332 S C 1.758 176.350 174.600 -0.014 0.000 1.030 332 S CA 1.280 59.488 58.200 0.014 0.000 0.999 332 S CB -0.285 62.913 63.200 -0.003 0.000 0.844 332 S HN 0.451 nan 8.310 nan 0.000 0.459 333 M N 1.952 121.556 119.600 0.005 0.000 2.082 333 M HA -0.209 4.272 4.480 0.002 0.000 0.258 333 M C 1.585 177.821 176.300 -0.107 0.000 1.069 333 M CA 1.620 56.878 55.300 -0.070 0.000 1.102 333 M CB -0.474 32.153 32.600 0.045 0.000 1.336 333 M HN 0.198 nan 8.290 nan 0.000 0.404 334 N N 0.927 119.656 118.700 0.049 0.000 2.043 334 N HA -0.158 4.583 4.740 0.002 0.000 0.193 334 N C 1.777 177.297 175.510 0.017 0.000 1.037 334 N CA 1.605 54.733 53.050 0.129 0.000 0.851 334 N CB -0.798 37.871 38.487 0.303 0.000 1.027 334 N HN 0.397 nan 8.380 nan 0.000 0.422 335 L N 0.782 122.022 121.223 0.029 0.000 2.042 335 L HA -0.176 4.165 4.340 0.002 0.000 0.210 335 L C 2.425 179.249 176.870 -0.078 0.000 1.076 335 L CA 1.470 56.310 54.840 -0.000 0.000 0.749 335 L CB -0.572 41.498 42.059 0.017 0.000 0.893 335 L HN 0.131 nan 8.230 nan 0.000 0.432 336 A N -0.214 122.528 122.820 -0.130 0.000 1.933 336 A HA -0.137 4.184 4.320 0.002 0.000 0.218 336 A C 2.198 179.631 177.584 -0.252 0.000 1.175 336 A CA 1.468 53.395 52.037 -0.182 0.000 0.628 336 A CB -0.626 18.247 19.000 -0.212 0.000 0.814 336 A HN 0.413 nan 8.150 nan 0.000 0.444 337 L N -1.483 119.509 121.223 -0.384 0.000 2.492 337 L HA 0.165 4.506 4.340 0.002 0.000 0.223 337 L C 1.630 178.244 176.870 -0.427 0.000 1.132 337 L CA 0.525 55.001 54.840 -0.608 0.000 0.850 337 L CB -0.248 41.022 42.059 -1.316 0.000 0.966 337 L HN 0.593 nan 8.230 nan 0.000 0.454 338 G N -1.041 107.644 108.800 -0.192 0.000 2.160 338 G HA2 -0.231 3.730 3.960 0.002 0.000 0.244 338 G HA3 -0.231 3.730 3.960 0.002 0.000 0.244 338 G C -0.316 174.720 174.900 0.226 0.000 1.022 338 G CA -0.344 44.761 45.100 0.008 0.000 0.741 338 G HN 0.142 nan 8.290 nan 0.000 0.508 339 W N -0.639 120.695 121.300 0.058 0.000 2.509 339 W HA 0.595 5.256 4.660 0.001 0.000 0.351 339 W C -2.013 174.553 176.519 0.079 0.000 1.107 339 W CA -3.284 54.109 57.345 0.079 0.000 1.264 339 W CB -0.311 29.226 29.460 0.128 0.000 1.312 339 W HN -0.056 nan 8.180 nan 0.000 0.608 340 P HA -0.084 nan 4.420 nan 0.000 0.262 340 P C 0.957 178.386 177.300 0.214 0.000 1.182 340 P CA 0.606 63.818 63.100 0.186 0.000 0.761 340 P CB 0.630 32.394 31.700 0.107 0.000 0.795 341 E N 2.333 122.643 120.200 0.184 0.000 2.118 341 E HA -0.200 4.151 4.350 0.002 0.000 0.195 341 E C 1.136 177.914 176.600 0.297 0.000 0.992 341 E CA 1.735 58.269 56.400 0.223 0.000 0.804 341 E CB -0.052 29.768 29.700 0.200 0.000 0.741 341 E HN 0.541 nan 8.360 nan 0.000 0.458 342 T N -1.149 113.546 114.554 0.235 0.000 3.148 342 T HA -0.003 4.348 4.350 0.002 0.000 0.253 342 T C 0.151 174.958 174.700 0.179 0.000 1.134 342 T CA -0.104 62.164 62.100 0.280 0.000 1.051 342 T CB -0.127 68.751 68.868 0.016 0.000 0.959 342 T HN -0.090 nan 8.240 nan 0.000 0.525 343 D N 1.909 122.375 120.400 0.109 0.000 2.450 343 D HA 0.410 5.051 4.640 0.002 0.000 0.247 343 D C 1.497 177.648 176.300 -0.249 0.000 1.162 343 D CA 1.352 55.287 54.000 -0.108 0.000 0.879 343 D CB 0.393 41.109 40.800 -0.140 0.000 1.163 343 D HN 0.420 nan 8.370 nan 0.000 0.472 344 G N 2.198 110.822 108.800 -0.293 0.000 2.179 344 G HA2 -0.262 3.699 3.960 0.002 0.000 0.260 344 G HA3 -0.262 3.699 3.960 0.002 0.000 0.260 344 G C 0.134 175.046 174.900 0.019 0.000 0.977 344 G CA -0.064 44.943 45.100 -0.154 0.000 0.641 344 G HN 0.469 nan 8.290 nan 0.000 0.533 345 L N 1.553 122.824 121.223 0.081 0.000 2.388 345 L HA 0.603 4.944 4.340 0.002 0.000 0.267 345 L C 0.426 177.446 176.870 0.250 0.000 0.995 345 L CA -0.541 54.398 54.840 0.163 0.000 0.864 345 L CB 1.937 44.114 42.059 0.196 0.000 1.216 345 L HN 0.155 nan 8.230 nan 0.000 0.430 346 S N 1.128 116.919 115.700 0.152 0.000 2.584 346 S HA 0.282 4.753 4.470 0.002 0.000 0.273 346 S C 0.938 175.650 174.600 0.188 0.000 1.311 346 S CA -0.626 57.653 58.200 0.132 0.000 1.034 346 S CB 1.539 64.773 63.200 0.058 0.000 0.939 346 S HN 0.461 nan 8.310 nan 0.000 0.513 347 V N 3.144 123.148 119.914 0.149 0.000 3.649 347 V HA 0.414 4.535 4.120 0.002 0.000 0.275 347 V C 0.034 176.169 176.094 0.068 0.000 1.281 347 V CA -0.033 62.355 62.300 0.148 0.000 1.143 347 V CB -0.111 31.759 31.823 0.078 0.000 0.892 347 V HN 0.491 nan 8.190 nan 0.000 0.441 348 V N 2.164 122.099 119.914 0.035 0.000 2.370 348 V HA 0.774 4.895 4.120 0.002 0.000 0.279 348 V C 1.094 177.184 176.094 -0.006 0.000 1.029 348 V CA 0.234 62.536 62.300 0.004 0.000 0.870 348 V CB 0.730 32.550 31.823 -0.005 0.000 0.984 348 V HN 0.477 nan 8.190 nan 0.000 0.451 349 G N 3.144 111.931 108.800 -0.022 0.000 2.504 349 G HA2 0.485 4.446 3.960 0.002 0.000 0.288 349 G HA3 0.485 4.446 3.960 0.002 0.000 0.288 349 G C -0.527 174.354 174.900 -0.031 0.000 1.182 349 G CA -0.451 44.624 45.100 -0.042 0.000 0.894 349 G HN 0.565 nan 8.290 nan 0.000 0.521 350 V N 1.289 121.181 119.914 -0.037 0.000 2.247 350 V HA 0.583 4.704 4.120 0.002 0.000 0.262 350 V C 0.544 176.619 176.094 -0.031 0.000 1.096 350 V CA -0.274 62.008 62.300 -0.030 0.000 0.895 350 V CB -0.229 31.575 31.823 -0.032 0.000 1.141 350 V HN 0.988 nan 8.190 nan 0.000 0.478 351 A N 5.665 128.470 122.820 -0.024 0.000 2.413 351 A HA 1.019 5.340 4.320 0.002 0.000 0.307 351 A C -1.879 175.696 177.584 -0.014 0.000 1.087 351 A CA -1.142 50.883 52.037 -0.021 0.000 0.750 351 A CB 0.954 19.944 19.000 -0.018 0.000 1.296 351 A HN 0.640 nan 8.150 nan 0.000 0.423 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 352 P CB 0.000 31.695 31.700 -0.009 0.000 0.726