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 3c8w_1_B DATA FIRST_RESID 6 DATA SEQUENCE SANSLEGVID NEFSXPAPRW LNTYPAGPYR FINREFFIIA YETDPDLLQA DATA SEQUENCE ILPPDXELLE PVVKFEFIRX PDSTGFGDYT ESGQVVPVRY KGEEGGFTIS DATA SEQUENCE XFLDCHAPIA GGREIWGFPX KLAKPKLFVE EDTLIGILKY GSIDIAIATX DATA SEQUENCE GYKHRPLDAE KVLESVKKPV FLLKNIPNVD GTPLVNQLTK TYLTDITVKG DATA SEQUENCE AWTGPGSLEL HPHALAPISN LYIKKIVSVS HFITDLTLPY GKVVADYLA 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.611 174.600 0.019 0.000 1.055 6 S CA 0.000 58.209 58.200 0.016 0.000 1.107 6 S CB 0.000 63.211 63.200 0.018 0.000 0.593 7 A N 2.178 125.010 122.820 0.020 0.000 2.605 7 A HA 0.809 5.129 4.320 0.000 0.000 0.294 7 A C -1.750 175.847 177.584 0.022 0.000 1.062 7 A CA -0.891 51.160 52.037 0.023 0.000 0.682 7 A CB 1.256 20.267 19.000 0.019 0.000 1.278 7 A HN 0.745 nan 8.150 nan 0.000 0.410 8 N N 0.602 119.319 118.700 0.028 0.000 2.314 8 N HA 0.380 5.120 4.740 0.000 0.000 0.304 8 N C 1.032 176.555 175.510 0.022 0.000 1.073 8 N CA 0.203 53.266 53.050 0.022 0.000 0.822 8 N CB 1.979 40.485 38.487 0.031 0.000 1.280 8 N HN 0.768 nan 8.380 nan 0.000 0.489 9 S N -0.413 115.293 115.700 0.010 0.000 2.515 9 S HA 0.012 4.482 4.470 0.000 0.000 0.231 9 S C 1.316 175.924 174.600 0.012 0.000 0.987 9 S CA 0.045 58.250 58.200 0.008 0.000 0.936 9 S CB -0.797 62.403 63.200 -0.001 0.000 0.766 9 S HN 0.517 nan 8.310 nan 0.000 0.528 10 L N 0.593 121.824 121.223 0.013 0.000 2.426 10 L HA 0.815 5.155 4.340 0.000 0.000 0.271 10 L C 0.653 177.568 176.870 0.075 0.000 1.169 10 L CA 0.221 55.073 54.840 0.020 0.000 0.836 10 L CB -1.212 40.832 42.059 -0.024 0.000 1.112 10 L HN 0.826 nan 8.230 nan 0.000 0.465 11 E N 1.508 121.764 120.200 0.094 0.000 2.312 11 E HA 0.507 4.857 4.350 0.000 0.000 0.245 11 E C 0.325 176.985 176.600 0.099 0.000 1.121 11 E CA 0.697 57.170 56.400 0.120 0.000 0.562 11 E CB -0.290 29.458 29.700 0.080 0.000 1.042 11 E HN 2.496 nan 8.360 nan 0.000 0.426 12 G N -0.997 107.880 108.800 0.129 0.000 3.824 12 G HA2 0.557 4.517 3.960 0.000 0.000 0.198 12 G HA3 0.557 4.517 3.960 0.000 0.000 0.198 12 G C 1.453 176.476 174.900 0.204 0.000 1.400 12 G CA 1.014 46.251 45.100 0.228 0.000 0.912 12 G HN 1.534 nan 8.290 nan 0.000 0.638 13 V N 1.657 121.701 119.914 0.218 0.000 3.499 13 V HA 0.607 4.727 4.120 0.000 0.000 0.308 13 V C 2.432 178.577 176.094 0.086 0.000 1.319 13 V CA 1.273 63.673 62.300 0.167 0.000 1.194 13 V CB -0.791 31.135 31.823 0.171 0.000 1.072 13 V HN 0.700 nan 8.190 nan 0.000 0.426 14 I N -1.185 119.427 120.570 0.070 0.000 2.761 14 I HA 0.097 4.267 4.170 0.000 0.000 0.261 14 I C 1.264 177.391 176.117 0.017 0.000 1.198 14 I CA 1.510 62.833 61.300 0.038 0.000 1.482 14 I CB -0.180 37.839 38.000 0.033 0.000 1.100 14 I HN 0.472 nan 8.210 nan 0.000 0.445 15 D N 1.545 121.952 120.400 0.011 0.000 2.494 15 D HA 0.189 4.829 4.640 0.000 0.000 0.217 15 D C -0.497 175.796 176.300 -0.012 0.000 1.153 15 D CA -0.241 53.749 54.000 -0.016 0.000 0.954 15 D CB -0.326 40.452 40.800 -0.037 0.000 1.034 15 D HN 0.467 nan 8.370 nan 0.000 0.518 16 N N 2.963 121.656 118.700 -0.011 0.000 2.976 16 N HA 0.064 4.804 4.740 0.000 0.000 0.255 16 N C 0.634 176.128 175.510 -0.028 0.000 1.312 16 N CA -0.286 52.768 53.050 0.006 0.000 0.897 16 N CB 0.591 39.088 38.487 0.017 0.000 1.184 16 N HN 0.249 nan 8.380 nan 0.000 0.497 17 E N 0.547 120.713 120.200 -0.057 0.000 2.268 17 E HA -0.083 4.267 4.350 0.000 0.000 0.195 17 E C -0.015 176.303 176.600 -0.470 0.000 0.995 17 E CA 1.014 57.258 56.400 -0.261 0.000 0.836 17 E CB 0.127 29.638 29.700 -0.315 0.000 0.763 17 E HN 0.571 nan 8.360 nan 0.000 0.491 18 F N 0.481 120.422 119.950 -0.016 0.000 2.698 18 F HA 0.165 4.692 4.527 0.000 0.000 0.304 18 F C 0.542 176.318 175.800 -0.040 0.000 1.108 18 F CA -0.310 57.674 58.000 -0.028 0.000 1.263 18 F CB 0.252 39.241 39.000 -0.019 0.000 1.013 18 F HN -0.276 nan 8.300 nan 0.000 0.532 22 A N 1.919 124.753 122.820 0.023 0.000 2.709 22 A HA 0.654 4.974 4.320 0.000 0.000 0.332 22 A C -2.474 175.132 177.584 0.036 0.000 1.241 22 A CA -0.810 51.243 52.037 0.027 0.000 0.782 22 A CB 0.212 19.224 19.000 0.021 0.000 1.109 22 A HN 0.051 nan 8.150 nan 0.000 0.472 23 P HA 0.383 nan 4.420 nan 0.000 0.277 23 P C -0.337 177.007 177.300 0.074 0.000 1.240 23 P CA -0.566 62.567 63.100 0.056 0.000 0.798 23 P CB 0.696 32.432 31.700 0.059 0.000 0.979 24 R N 1.204 121.745 120.500 0.069 0.000 2.308 24 R HA 0.114 4.454 4.340 0.000 0.000 0.305 24 R C 0.654 177.034 176.300 0.133 0.000 1.053 24 R CA -0.511 55.646 56.100 0.094 0.000 0.957 24 R CB 0.163 30.489 30.300 0.045 0.000 1.022 24 R HN 0.606 nan 8.270 nan 0.000 0.461 25 W N 5.087 126.384 121.300 -0.004 0.000 2.379 25 W HA -0.093 4.567 4.660 0.000 0.000 0.307 25 W C 0.052 176.568 176.519 -0.004 0.000 1.200 25 W CA 0.665 58.009 57.345 -0.003 0.000 1.297 25 W CB 0.017 29.477 29.460 -0.001 0.000 1.140 25 W HN 0.426 nan 8.180 nan 0.000 0.507 26 L N 3.341 124.491 121.223 -0.121 0.000 2.283 26 L HA 0.259 4.599 4.340 0.000 0.000 0.287 26 L C -0.555 176.202 176.870 -0.189 0.000 1.073 26 L CA 0.076 54.729 54.840 -0.311 0.000 0.822 26 L CB -0.173 41.806 42.059 -0.134 0.000 1.186 26 L HN -0.105 nan 8.230 nan 0.000 0.436 27 N N 2.928 121.489 118.700 -0.231 0.000 2.518 27 N HA 0.332 5.072 4.740 0.000 0.000 0.283 27 N C 0.486 175.913 175.510 -0.139 0.000 1.119 27 N CA -0.213 52.732 53.050 -0.175 0.000 0.983 27 N CB 1.653 40.050 38.487 -0.150 0.000 1.139 27 N HN 0.582 nan 8.380 nan 0.000 0.465 28 T N -0.136 114.311 114.554 -0.178 0.000 2.978 28 T HA 0.123 4.473 4.350 0.000 0.000 0.248 28 T C -0.578 174.182 174.700 0.101 0.000 1.018 28 T CA 0.618 62.697 62.100 -0.035 0.000 1.026 28 T CB 0.095 68.987 68.868 0.040 0.000 1.032 28 T HN 0.659 nan 8.240 nan 0.000 0.485 29 Y N 0.216 120.589 120.300 0.123 0.000 2.552 29 Y HA 0.734 5.284 4.550 0.000 0.000 0.337 29 Y C -3.319 172.729 175.900 0.246 0.000 1.094 29 Y CA -3.089 55.123 58.100 0.186 0.000 1.028 29 Y CB 0.306 38.940 38.460 0.289 0.000 1.321 29 Y HN -0.213 nan 8.280 nan 0.000 0.456 30 P HA 0.565 nan 4.420 nan 0.000 0.284 30 P C -0.636 176.860 177.300 0.327 0.000 1.292 30 P CA -0.450 62.769 63.100 0.199 0.000 0.800 30 P CB 1.164 32.890 31.700 0.044 0.000 1.188 31 A N -0.219 122.547 122.820 -0.090 0.000 2.332 31 A HA 0.577 4.897 4.320 0.000 0.000 0.258 31 A C 0.745 178.094 177.584 -0.391 0.000 1.087 31 A CA 0.228 52.109 52.037 -0.259 0.000 0.802 31 A CB -0.563 18.122 19.000 -0.526 0.000 1.042 31 A HN 0.648 nan 8.150 nan 0.000 0.489 32 G N -0.204 108.213 108.800 -0.639 0.000 2.702 32 G HA2 0.649 4.609 3.960 0.000 0.000 0.254 32 G HA3 0.649 4.609 3.960 0.000 0.000 0.254 32 G C -2.239 172.272 174.900 -0.648 0.000 1.380 32 G CA -1.063 43.244 45.100 -1.322 0.000 1.042 32 G HN 0.709 nan 8.290 nan 0.000 0.557 33 P HA 0.219 nan 4.420 nan 0.000 0.272 33 P C -1.630 175.322 177.300 -0.579 0.000 1.240 33 P CA -0.013 62.776 63.100 -0.518 0.000 0.791 33 P CB 0.526 32.114 31.700 -0.186 0.000 0.978 34 Y N -0.440 119.867 120.300 0.012 0.000 2.335 34 Y HA 0.494 5.044 4.550 0.000 0.000 0.338 34 Y C 0.976 176.847 175.900 -0.048 0.000 0.977 34 Y CA -0.905 57.162 58.100 -0.056 0.000 1.114 34 Y CB 1.534 40.016 38.460 0.037 0.000 1.182 34 Y HN 0.235 nan 8.280 nan 0.000 0.463 35 R N 2.747 123.211 120.500 -0.060 0.000 2.265 35 R HA 0.518 4.858 4.340 0.000 0.000 0.319 35 R C -2.041 174.132 176.300 -0.212 0.000 1.006 35 R CA -0.777 55.304 56.100 -0.032 0.000 0.880 35 R CB 0.144 30.431 30.300 -0.022 0.000 1.077 35 R HN 0.515 nan 8.270 nan 0.000 0.454 36 F N 5.605 125.607 119.950 0.086 0.000 2.402 36 F HA 0.451 4.978 4.527 0.000 0.000 0.355 36 F C -0.098 175.729 175.800 0.045 0.000 1.123 36 F CA -0.821 57.213 58.000 0.056 0.000 1.021 36 F CB 1.189 40.210 39.000 0.035 0.000 1.160 36 F HN 0.187 nan 8.300 nan 0.000 0.451 37 I N 4.146 124.808 120.570 0.154 0.000 2.377 37 I HA 0.228 4.398 4.170 0.000 0.000 0.293 37 I C 0.250 176.434 176.117 0.111 0.000 0.987 37 I CA -0.677 60.693 61.300 0.117 0.000 1.185 37 I CB 1.223 39.263 38.000 0.067 0.000 1.341 37 I HN 0.616 nan 8.210 nan 0.000 0.455 38 N N 3.133 121.900 118.700 0.111 0.000 2.725 38 N HA -0.220 4.520 4.740 0.000 0.000 0.249 38 N C 0.411 175.963 175.510 0.071 0.000 1.103 38 N CA 0.523 53.631 53.050 0.096 0.000 0.707 38 N CB -0.982 37.551 38.487 0.077 0.000 1.043 38 N HN 0.621 nan 8.380 nan 0.000 0.553 39 R N 1.450 121.997 120.500 0.078 0.000 2.404 39 R HA 0.090 4.430 4.340 0.000 0.000 0.315 39 R C 0.026 176.285 176.300 -0.068 0.000 1.032 39 R CA 0.319 56.382 56.100 -0.060 0.000 0.992 39 R CB 0.386 30.627 30.300 -0.098 0.000 0.959 39 R HN 0.211 nan 8.270 nan 0.000 0.428 40 E N 4.995 125.096 120.200 -0.165 0.000 2.145 40 E HA 0.214 4.564 4.350 0.000 0.000 0.270 40 E C -1.392 175.117 176.600 -0.152 0.000 0.906 40 E CA -0.686 55.702 56.400 -0.019 0.000 0.761 40 E CB 0.669 30.417 29.700 0.081 0.000 1.116 40 E HN 0.385 nan 8.360 nan 0.000 0.408 41 F N 3.970 123.781 119.950 -0.232 0.000 2.443 41 F HA 0.463 4.990 4.527 0.000 0.000 0.335 41 F C -0.406 175.359 175.800 -0.059 0.000 1.104 41 F CA -0.932 56.864 58.000 -0.340 0.000 1.013 41 F CB 1.134 39.528 39.000 -1.010 0.000 1.136 41 F HN 0.374 nan 8.300 nan 0.000 0.470 42 F N 5.177 125.187 119.950 0.100 0.000 2.553 42 F HA 0.683 5.210 4.527 0.000 0.000 0.335 42 F C -1.494 174.434 175.800 0.215 0.000 1.148 42 F CA -2.170 55.910 58.000 0.133 0.000 0.963 42 F CB 0.732 39.768 39.000 0.059 0.000 1.217 42 F HN 0.319 nan 8.300 nan 0.000 0.441 43 I N 7.736 128.469 120.570 0.273 0.000 2.447 43 I HA 0.394 4.564 4.170 0.000 0.000 0.287 43 I C -0.790 175.386 176.117 0.098 0.000 1.023 43 I CA -0.579 60.790 61.300 0.115 0.000 1.083 43 I CB 2.145 40.275 38.000 0.218 0.000 1.245 43 I HN 0.424 nan 8.210 nan 0.000 0.434 44 I N 5.763 126.346 120.570 0.022 0.000 2.330 44 I HA 0.453 4.623 4.170 0.000 0.000 0.286 44 I C 0.448 176.681 176.117 0.194 0.000 1.025 44 I CA -0.396 60.966 61.300 0.104 0.000 1.197 44 I CB 1.516 39.540 38.000 0.040 0.000 1.358 44 I HN 0.608 nan 8.210 nan 0.000 0.467 45 A N 7.498 130.412 122.820 0.157 0.000 2.328 45 A HA 0.641 4.961 4.320 0.000 0.000 0.284 45 A C -0.927 176.756 177.584 0.164 0.000 1.160 45 A CA -0.127 51.972 52.037 0.104 0.000 0.818 45 A CB 0.253 19.293 19.000 0.066 0.000 1.087 45 A HN 0.691 nan 8.150 nan 0.000 0.504 46 Y N -0.481 119.845 120.300 0.042 0.000 2.553 46 Y HA 0.673 5.223 4.550 0.000 0.000 0.347 46 Y C -0.413 175.489 175.900 0.003 0.000 1.019 46 Y CA -1.194 56.918 58.100 0.020 0.000 1.032 46 Y CB 0.964 39.429 38.460 0.008 0.000 1.284 46 Y HN 0.645 nan 8.280 nan 0.000 0.466 47 E N 1.651 121.955 120.200 0.173 0.000 2.360 47 E HA 0.372 4.722 4.350 0.000 0.000 0.269 47 E C -0.617 176.057 176.600 0.123 0.000 1.022 47 E CA 0.111 56.560 56.400 0.082 0.000 0.887 47 E CB 1.397 31.139 29.700 0.071 0.000 0.990 47 E HN 0.773 nan 8.360 nan 0.000 0.426 48 T N 1.307 115.849 114.554 -0.021 0.000 2.654 48 T HA 0.095 4.445 4.350 0.000 0.000 0.289 48 T C -1.502 173.078 174.700 -0.200 0.000 1.062 48 T CA -0.774 61.234 62.100 -0.154 0.000 1.041 48 T CB 1.272 70.058 68.868 -0.137 0.000 1.417 48 T HN 0.360 nan 8.240 nan 0.000 0.510 49 D N 1.529 121.719 120.400 -0.350 0.000 2.339 49 D HA 0.296 4.936 4.640 0.000 0.000 0.256 49 D C -1.287 174.964 176.300 -0.082 0.000 1.214 49 D CA -2.037 51.873 54.000 -0.150 0.000 0.877 49 D CB 1.568 42.314 40.800 -0.090 0.000 1.111 49 D HN 0.148 nan 8.370 nan 0.000 0.478 50 P HA -0.098 nan 4.420 nan 0.000 0.220 50 P C 0.443 177.730 177.300 -0.022 0.000 1.148 50 P CA 0.706 63.786 63.100 -0.033 0.000 0.803 50 P CB 0.501 32.189 31.700 -0.020 0.000 0.782 51 D N -0.324 120.072 120.400 -0.007 0.000 2.224 51 D HA -0.026 4.614 4.640 0.000 0.000 0.205 51 D C 2.109 178.410 176.300 0.002 0.000 0.965 51 D CA 0.768 54.769 54.000 0.001 0.000 0.852 51 D CB -0.528 40.283 40.800 0.017 0.000 0.947 51 D HN 0.227 nan 8.370 nan 0.000 0.494 52 L N -0.059 121.166 121.223 0.003 0.000 2.109 52 L HA -0.040 4.300 4.340 0.000 0.000 0.207 52 L C 2.421 179.291 176.870 -0.000 0.000 1.086 52 L CA 0.563 55.410 54.840 0.011 0.000 0.760 52 L CB -0.320 41.747 42.059 0.015 0.000 0.910 52 L HN -0.003 nan 8.230 nan 0.000 0.437 53 L N -0.653 120.559 121.223 -0.017 0.000 2.072 53 L HA -0.171 4.169 4.340 0.000 0.000 0.205 53 L C 2.648 179.504 176.870 -0.023 0.000 1.079 53 L CA 0.865 55.695 54.840 -0.015 0.000 0.752 53 L CB -0.347 41.694 42.059 -0.030 0.000 0.906 53 L HN 0.245 nan 8.230 nan 0.000 0.436 54 Q N 0.127 119.909 119.800 -0.030 0.000 2.170 54 Q HA -0.125 4.215 4.340 0.000 0.000 0.203 54 Q C 2.154 178.127 176.000 -0.046 0.000 0.976 54 Q CA 1.628 57.404 55.803 -0.045 0.000 0.858 54 Q CB -0.127 28.589 28.738 -0.037 0.000 0.907 54 Q HN 0.462 nan 8.270 nan 0.000 0.433 55 A N -0.501 122.304 122.820 -0.026 0.000 2.014 55 A HA -0.050 4.271 4.320 0.000 0.000 0.218 55 A C 1.868 179.438 177.584 -0.022 0.000 1.163 55 A CA 0.928 52.952 52.037 -0.022 0.000 0.652 55 A CB -0.350 18.647 19.000 -0.004 0.000 0.808 55 A HN 0.439 nan 8.150 nan 0.000 0.449 56 I N -0.272 120.292 120.570 -0.009 0.000 2.703 56 I HA 0.026 4.196 4.170 0.000 0.000 0.259 56 I C 0.328 176.439 176.117 -0.010 0.000 1.151 56 I CA 0.037 61.350 61.300 0.022 0.000 1.470 56 I CB -0.101 37.947 38.000 0.079 0.000 1.112 56 I HN 0.158 nan 8.210 nan 0.000 0.437 57 L N 3.320 124.480 121.223 -0.106 0.000 2.461 57 L HA 0.137 4.477 4.340 0.000 0.000 0.272 57 L C -1.855 174.844 176.870 -0.285 0.000 1.197 57 L CA -1.447 53.204 54.840 -0.315 0.000 0.836 57 L CB -0.407 41.470 42.059 -0.302 0.000 1.105 57 L HN -0.041 nan 8.230 nan 0.000 0.477 58 P HA 0.298 nan 4.420 nan 0.000 0.276 58 P C -2.577 174.602 177.300 -0.201 0.000 1.261 58 P CA -1.604 61.310 63.100 -0.309 0.000 0.800 58 P CB -0.399 31.107 31.700 -0.322 0.000 1.066 59 P HA 0.017 nan 4.420 nan 0.000 0.263 59 P C -0.362 176.996 177.300 0.096 0.000 1.175 59 P CA 1.163 64.256 63.100 -0.011 0.000 0.761 59 P CB -0.092 31.642 31.700 0.057 0.000 0.794 63 L N 6.058 127.242 121.223 -0.066 0.000 2.315 63 L HA 0.257 4.597 4.340 0.000 0.000 0.283 63 L C 0.519 177.370 176.870 -0.033 0.000 1.089 63 L CA 0.289 55.099 54.840 -0.050 0.000 0.833 63 L CB 0.479 42.509 42.059 -0.048 0.000 1.170 63 L HN 0.840 nan 8.230 nan 0.000 0.442 64 L N 3.756 124.966 121.223 -0.021 0.000 2.056 64 L HA 0.002 4.342 4.340 0.000 0.000 0.207 64 L C 0.456 177.318 176.870 -0.013 0.000 1.078 64 L CA 0.971 55.804 54.840 -0.012 0.000 0.749 64 L CB -0.080 41.981 42.059 0.003 0.000 0.901 64 L HN 0.797 nan 8.230 nan 0.000 0.433 65 E N -1.300 118.890 120.200 -0.017 0.000 2.401 65 E HA 0.262 4.612 4.350 0.000 0.000 0.280 65 E C -2.678 173.902 176.600 -0.033 0.000 1.039 65 E CA -1.875 54.514 56.400 -0.020 0.000 0.814 65 E CB 1.389 31.080 29.700 -0.015 0.000 1.275 65 E HN -0.249 nan 8.360 nan 0.000 0.448 66 P HA 0.187 nan 4.420 nan 0.000 0.225 66 P C -0.792 176.462 177.300 -0.076 0.000 1.830 66 P CA -0.199 62.870 63.100 -0.052 0.000 1.051 66 P CB 0.146 31.822 31.700 -0.040 0.000 1.929 67 V N 2.395 122.250 119.914 -0.098 0.000 2.789 67 V HA 0.358 4.478 4.120 0.000 0.000 0.311 67 V C 0.027 175.978 176.094 -0.238 0.000 1.073 67 V CA -0.882 61.325 62.300 -0.155 0.000 0.921 67 V CB 2.914 34.684 31.823 -0.088 0.000 1.009 67 V HN -0.001 nan 8.190 nan 0.000 0.426 68 V N 4.006 123.627 119.914 -0.488 0.000 2.459 68 V HA 0.453 4.573 4.120 0.000 0.000 0.295 68 V C -0.096 175.758 176.094 -0.401 0.000 1.029 68 V CA -0.953 61.046 62.300 -0.503 0.000 0.874 68 V CB 1.869 33.231 31.823 -0.768 0.000 0.985 68 V HN 0.802 nan 8.190 nan 0.000 0.438 69 K N 4.694 124.996 120.400 -0.164 0.000 2.266 69 K HA 0.391 4.711 4.320 0.000 0.000 0.274 69 K C -0.969 175.627 176.600 -0.005 0.000 1.090 69 K CA -0.271 55.992 56.287 -0.041 0.000 0.925 69 K CB 0.941 33.439 32.500 -0.003 0.000 1.225 69 K HN 0.518 nan 8.250 nan 0.000 0.458 70 F N 4.238 124.173 119.950 -0.025 0.000 2.424 70 F HA 0.073 4.600 4.527 0.000 0.000 0.356 70 F C 0.401 176.146 175.800 -0.091 0.000 1.110 70 F CA -0.363 57.629 58.000 -0.014 0.000 1.161 70 F CB 0.636 39.705 39.000 0.116 0.000 1.115 70 F HN 0.488 nan 8.300 nan 0.000 0.507 71 E N 5.027 125.011 120.200 -0.360 0.000 2.288 71 E HA 0.470 4.820 4.350 0.000 0.000 0.268 71 E C -1.954 174.400 176.600 -0.410 0.000 0.885 71 E CA -0.775 55.505 56.400 -0.200 0.000 0.767 71 E CB 2.010 31.651 29.700 -0.099 0.000 1.220 71 E HN 0.404 nan 8.360 nan 0.000 0.427 72 F N 1.679 121.602 119.950 -0.045 0.000 2.507 72 F HA 0.523 5.050 4.527 0.000 0.000 0.325 72 F C -0.255 175.518 175.800 -0.045 0.000 1.116 72 F CA -0.744 57.257 58.000 0.003 0.000 0.930 72 F CB 1.686 40.753 39.000 0.111 0.000 1.146 72 F HN 0.348 nan 8.300 nan 0.000 0.447 73 I N 3.527 124.094 120.570 -0.006 0.000 2.478 73 I HA 0.460 4.630 4.170 0.000 0.000 0.287 73 I C -0.298 175.706 176.117 -0.190 0.000 1.042 73 I CA -0.806 60.341 61.300 -0.255 0.000 1.067 73 I CB 2.102 39.780 38.000 -0.537 0.000 1.233 73 I HN 0.505 nan 8.210 nan 0.000 0.431 77 D N 1.023 121.429 120.400 0.009 0.000 2.328 77 D HA 0.442 5.082 4.640 0.000 0.000 0.243 77 D C -1.334 174.943 176.300 -0.039 0.000 1.324 77 D CA -0.045 53.960 54.000 0.008 0.000 0.966 77 D CB 0.880 41.691 40.800 0.019 0.000 1.324 77 D HN -0.050 nan 8.370 nan 0.000 0.549 78 S N 1.566 117.225 115.700 -0.069 0.000 2.659 78 S HA 0.431 4.901 4.470 0.000 0.000 0.312 78 S C 0.050 174.553 174.600 -0.162 0.000 1.114 78 S CA -0.895 57.130 58.200 -0.292 0.000 1.063 78 S CB 1.290 64.377 63.200 -0.189 0.000 0.996 78 S HN 0.466 nan 8.310 nan 0.000 0.478 79 T N 0.381 114.804 114.554 -0.218 0.000 2.928 79 T HA 0.483 4.833 4.350 0.000 0.000 0.305 79 T C 1.508 176.160 174.700 -0.081 0.000 1.035 79 T CA 0.406 62.441 62.100 -0.109 0.000 1.145 79 T CB 0.498 69.302 68.868 -0.106 0.000 0.963 79 T HN 1.379 nan 8.240 nan 0.000 0.545 80 G N 2.414 111.174 108.800 -0.068 0.000 2.458 80 G HA2 -0.304 3.656 3.960 0.000 0.000 0.237 80 G HA3 -0.304 3.656 3.960 0.000 0.000 0.237 80 G C 0.518 175.339 174.900 -0.131 0.000 1.113 80 G CA 0.490 45.518 45.100 -0.120 0.000 0.655 80 G HN 0.678 nan 8.290 nan 0.000 0.513 81 F N 1.651 121.644 119.950 0.071 0.000 2.678 81 F HA 0.494 5.021 4.527 0.000 0.000 0.291 81 F C 2.018 177.869 175.800 0.086 0.000 1.123 81 F CA 1.271 59.280 58.000 0.015 0.000 1.395 81 F CB 0.336 39.318 39.000 -0.031 0.000 1.121 81 F HN 1.135 nan 8.300 nan 0.000 0.592 82 G N 0.247 109.222 108.800 0.292 0.000 2.475 82 G HA2 -0.193 3.767 3.960 0.000 0.000 0.223 82 G HA3 -0.193 3.767 3.960 0.000 0.000 0.223 82 G C -1.278 173.799 174.900 0.295 0.000 1.201 82 G CA -0.243 45.002 45.100 0.240 0.000 0.962 82 G HN 0.181 nan 8.290 nan 0.000 0.586 83 D N 0.688 121.249 120.400 0.268 0.000 2.453 83 D HA 0.637 5.277 4.640 0.000 0.000 0.238 83 D C -0.298 176.164 176.300 0.270 0.000 1.088 83 D CA -0.287 53.822 54.000 0.182 0.000 0.854 83 D CB 0.350 41.211 40.800 0.102 0.000 1.076 83 D HN 0.817 nan 8.370 nan 0.000 0.533 84 Y N -0.345 119.983 120.300 0.046 0.000 2.744 84 Y HA 0.749 5.299 4.550 0.000 0.000 0.330 84 Y C -1.152 174.761 175.900 0.021 0.000 1.263 84 Y CA -1.095 57.022 58.100 0.028 0.000 1.065 84 Y CB 0.861 39.325 38.460 0.006 0.000 1.306 84 Y HN 0.031 nan 8.280 nan 0.000 0.459 85 T N 1.374 116.026 114.554 0.163 0.000 2.900 85 T HA 0.466 4.816 4.350 0.000 0.000 0.295 85 T C -1.631 173.144 174.700 0.125 0.000 1.044 85 T CA -0.783 61.359 62.100 0.070 0.000 0.995 85 T CB 2.191 71.127 68.868 0.113 0.000 1.072 85 T HN 0.711 nan 8.240 nan 0.000 0.473 86 E N 0.925 121.145 120.200 0.033 0.000 2.317 86 E HA 0.643 4.993 4.350 0.000 0.000 0.270 86 E C -1.539 175.016 176.600 -0.075 0.000 0.885 86 E CA -0.569 55.819 56.400 -0.019 0.000 0.760 86 E CB 2.383 32.004 29.700 -0.131 0.000 1.227 86 E HN 0.601 nan 8.360 nan 0.000 0.434 87 S N 1.312 116.931 115.700 -0.134 0.000 2.541 87 S HA 0.903 5.373 4.470 0.000 0.000 0.271 87 S C -0.755 173.654 174.600 -0.318 0.000 1.133 87 S CA 0.278 58.223 58.200 -0.425 0.000 0.876 87 S CB 1.500 64.264 63.200 -0.726 0.000 1.105 87 S HN 0.783 nan 8.310 nan 0.000 0.470 88 G N 1.833 110.259 108.800 -0.624 0.000 2.341 88 G HA2 0.471 4.431 3.960 0.000 0.000 0.299 88 G HA3 0.471 4.431 3.960 0.000 0.000 0.299 88 G C -2.312 172.154 174.900 -0.723 0.000 1.274 88 G CA -0.635 44.160 45.100 -0.509 0.000 0.853 88 G HN 0.697 nan 8.290 nan 0.000 0.493 89 Q N -0.655 118.908 119.800 -0.396 0.000 2.321 89 Q HA 0.642 4.982 4.340 0.000 0.000 0.270 89 Q C -1.124 174.778 176.000 -0.164 0.000 1.032 89 Q CA -0.744 54.900 55.803 -0.264 0.000 0.784 89 Q CB 3.077 31.753 28.738 -0.104 0.000 1.264 89 Q HN 0.406 nan 8.270 nan 0.000 0.448 90 V N 2.416 122.258 119.914 -0.120 0.000 2.656 90 V HA 0.506 4.626 4.120 0.000 0.000 0.307 90 V C -0.520 175.556 176.094 -0.030 0.000 1.051 90 V CA -0.839 61.424 62.300 -0.062 0.000 0.893 90 V CB 2.050 33.854 31.823 -0.032 0.000 0.999 90 V HN 0.506 nan 8.190 nan 0.000 0.426 91 V N 6.091 126.023 119.914 0.031 0.000 2.435 91 V HA 0.447 4.567 4.120 0.000 0.000 0.290 91 V C -2.281 173.857 176.094 0.073 0.000 1.030 91 V CA -1.999 60.327 62.300 0.044 0.000 0.881 91 V CB 2.188 34.072 31.823 0.101 0.000 0.983 91 V HN 0.760 nan 8.190 nan 0.000 0.445 92 P HA 0.290 nan 4.420 nan 0.000 0.276 92 P C -0.690 176.636 177.300 0.044 0.000 1.253 92 P CA 0.162 63.291 63.100 0.048 0.000 0.766 92 P CB 1.280 32.992 31.700 0.020 0.000 0.845 93 V N 1.542 121.498 119.914 0.070 0.000 3.158 93 V HA 0.748 4.868 4.120 0.000 0.000 0.311 93 V C -0.640 175.466 176.094 0.020 0.000 1.181 93 V CA -1.278 61.032 62.300 0.016 0.000 1.054 93 V CB 2.643 34.445 31.823 -0.035 0.000 1.085 93 V HN 0.457 nan 8.190 nan 0.000 0.446 94 R N 0.451 120.926 120.500 -0.043 0.000 2.628 94 R HA 0.571 4.911 4.340 0.000 0.000 0.288 94 R C -2.489 173.747 176.300 -0.106 0.000 0.980 94 R CA -0.592 55.487 56.100 -0.036 0.000 0.891 94 R CB 2.170 32.461 30.300 -0.016 0.000 1.188 94 R HN 0.944 nan 8.270 nan 0.000 0.450 95 Y N 3.534 123.646 120.300 -0.312 0.000 2.346 95 Y HA 0.221 4.771 4.550 0.000 0.000 0.332 95 Y C -0.476 175.341 175.900 -0.139 0.000 0.985 95 Y CA -0.610 57.259 58.100 -0.384 0.000 1.112 95 Y CB 1.281 39.196 38.460 -0.908 0.000 1.170 95 Y HN 0.763 nan 8.280 nan 0.000 0.447 96 K N 4.532 124.574 120.400 -0.598 0.000 3.071 96 K HA -0.254 4.066 4.320 0.000 0.000 0.262 96 K C 0.887 177.406 176.600 -0.136 0.000 0.977 96 K CA 1.088 57.146 56.287 -0.381 0.000 0.721 96 K CB -1.570 30.699 32.500 -0.385 0.000 1.293 96 K HN 1.332 nan 8.250 nan 0.000 0.475 97 G N 0.134 108.873 108.800 -0.101 0.000 2.176 97 G HA2 -0.347 3.613 3.960 0.000 0.000 0.253 97 G HA3 -0.347 3.613 3.960 0.000 0.000 0.253 97 G C -0.188 174.732 174.900 0.033 0.000 0.979 97 G CA 0.511 45.593 45.100 -0.030 0.000 0.641 97 G HN 0.505 nan 8.290 nan 0.000 0.530 98 E N 1.095 121.347 120.200 0.087 0.000 2.113 98 E HA 0.431 4.781 4.350 0.000 0.000 0.273 98 E C 0.099 176.838 176.600 0.233 0.000 0.924 98 E CA -0.539 55.973 56.400 0.187 0.000 0.764 98 E CB 0.514 30.394 29.700 0.299 0.000 1.104 98 E HN 0.512 nan 8.360 nan 0.000 0.406 99 E N 2.161 122.467 120.200 0.177 0.000 2.360 99 E HA 0.376 4.726 4.350 0.000 0.000 0.269 99 E C 0.080 176.835 176.600 0.258 0.000 1.022 99 E CA -0.034 56.469 56.400 0.172 0.000 0.887 99 E CB 1.355 31.114 29.700 0.099 0.000 0.990 99 E HN 0.642 nan 8.360 nan 0.000 0.426 100 G N 0.946 109.925 108.800 0.298 0.000 2.650 100 G HA2 0.576 4.536 3.960 0.000 0.000 0.310 100 G HA3 0.576 4.536 3.960 0.000 0.000 0.310 100 G C -1.103 173.951 174.900 0.257 0.000 1.270 100 G CA -0.353 44.928 45.100 0.302 0.000 0.810 100 G HN 0.562 nan 8.290 nan 0.000 0.493 101 G N -1.186 107.756 108.800 0.236 0.000 2.495 101 G HA2 0.582 4.542 3.960 0.000 0.000 0.318 101 G HA3 0.582 4.542 3.960 0.000 0.000 0.318 101 G C -1.891 173.182 174.900 0.288 0.000 1.257 101 G CA -0.542 44.675 45.100 0.194 0.000 0.962 101 G HN 0.632 nan 8.290 nan 0.000 0.483 102 F N 2.191 122.186 119.950 0.075 0.000 2.403 102 F HA 0.510 5.037 4.527 0.000 0.000 0.355 102 F C 0.361 176.158 175.800 -0.005 0.000 1.119 102 F CA -0.658 57.366 58.000 0.039 0.000 1.007 102 F CB 1.778 40.781 39.000 0.005 0.000 1.194 102 F HN 0.320 nan 8.300 nan 0.000 0.443 103 T N 7.767 122.037 114.554 -0.474 0.000 2.794 103 T HA 0.262 4.612 4.350 0.000 0.000 0.296 103 T C 1.406 175.772 174.700 -0.557 0.000 0.949 103 T CA -0.124 61.756 62.100 -0.368 0.000 1.101 103 T CB 0.568 69.318 68.868 -0.196 0.000 0.905 103 T HN 0.631 nan 8.240 nan 0.000 0.516 104 I N 0.574 120.952 120.570 -0.320 0.000 4.187 104 I HA 0.350 4.520 4.170 0.000 0.000 0.326 104 I C 0.775 176.783 176.117 -0.182 0.000 1.302 104 I CA -0.411 60.741 61.300 -0.245 0.000 1.196 104 I CB 0.408 38.365 38.000 -0.070 0.000 1.095 104 I HN 0.543 nan 8.210 nan 0.000 0.411 108 L N 2.303 123.579 121.223 0.088 0.000 2.327 108 L HA 0.586 4.926 4.340 0.000 0.000 0.258 108 L C 0.229 177.137 176.870 0.063 0.000 1.024 108 L CA -0.684 54.189 54.840 0.055 0.000 0.825 108 L CB 1.528 43.547 42.059 -0.068 0.000 1.386 108 L HN 0.586 nan 8.230 nan 0.000 0.417 109 D N -1.292 119.157 120.400 0.082 0.000 2.463 109 D HA 0.149 4.789 4.640 0.000 0.000 0.224 109 D C -0.283 176.040 176.300 0.038 0.000 1.174 109 D CA -0.087 53.951 54.000 0.063 0.000 0.829 109 D CB 0.314 41.164 40.800 0.083 0.000 0.993 109 D HN 0.260 nan 8.370 nan 0.000 0.497 110 C N 0.388 119.671 119.300 -0.028 0.000 2.608 110 C HA 0.310 4.770 4.460 0.000 0.000 0.325 110 C C 1.135 176.065 174.990 -0.099 0.000 1.147 110 C CA -0.657 58.319 59.018 -0.070 0.000 1.359 110 C CB 0.799 28.444 27.740 -0.158 0.000 1.912 110 C HN 0.526 nan 8.230 nan 0.000 0.466 111 H N 3.314 122.324 119.070 -0.100 0.000 2.436 111 H HA -0.016 4.540 4.556 0.000 0.000 0.294 111 H C 1.791 177.072 175.328 -0.078 0.000 1.048 111 H CA 1.718 57.717 56.048 -0.083 0.000 1.353 111 H CB 0.440 30.185 29.762 -0.029 0.000 1.414 111 H HN 0.852 nan 8.280 nan 0.000 0.536 112 A N 2.169 124.907 122.820 -0.136 0.000 1.865 112 A HA -0.111 4.209 4.320 0.000 0.000 0.217 112 A C -0.165 177.280 177.584 -0.232 0.000 1.191 112 A CA 1.531 53.533 52.037 -0.060 0.000 0.623 112 A CB -1.400 17.697 19.000 0.162 0.000 0.826 112 A HN 0.470 nan 8.150 nan 0.000 0.444 113 P HA -0.053 nan 4.420 nan 0.000 0.226 113 P C 1.384 178.226 177.300 -0.764 0.000 1.153 113 P CA 0.761 63.139 63.100 -1.204 0.000 0.777 113 P CB -0.122 30.675 31.700 -1.504 0.000 0.794 114 I N 0.274 120.525 120.570 -0.533 0.000 2.162 114 I HA -0.188 3.982 4.170 0.000 0.000 0.238 114 I C 2.596 178.517 176.117 -0.327 0.000 1.076 114 I CA 1.491 62.574 61.300 -0.362 0.000 1.353 114 I CB -0.920 36.960 38.000 -0.200 0.000 1.063 114 I HN -0.096 nan 8.210 nan 0.000 0.408 115 A N 0.867 123.423 122.820 -0.440 0.000 1.902 115 A HA -0.132 4.188 4.320 0.000 0.000 0.217 115 A C 2.407 179.765 177.584 -0.378 0.000 1.181 115 A CA 1.987 53.860 52.037 -0.273 0.000 0.623 115 A CB -1.502 17.389 19.000 -0.182 0.000 0.818 115 A HN 0.481 nan 8.150 nan 0.000 0.443 116 G N -0.712 107.687 108.800 -0.668 0.000 2.418 116 G HA2 0.046 4.006 3.960 0.000 0.000 0.217 116 G HA3 0.046 4.006 3.960 0.000 0.000 0.217 116 G C 1.528 176.261 174.900 -0.277 0.000 1.158 116 G CA 1.246 45.739 45.100 -1.013 0.000 0.771 116 G HN 0.711 nan 8.290 nan 0.000 0.545 117 G N 0.419 109.144 108.800 -0.124 0.000 2.418 117 G HA2 -0.152 3.808 3.960 0.000 0.000 0.217 117 G HA3 -0.152 3.808 3.960 0.000 0.000 0.217 117 G C 1.968 177.063 174.900 0.325 0.000 1.158 117 G CA 0.740 46.003 45.100 0.271 0.000 0.771 117 G HN 0.438 nan 8.290 nan 0.000 0.545 118 R N 0.109 120.641 120.500 0.053 0.000 2.090 118 R HA 0.046 4.386 4.340 0.000 0.000 0.228 118 R C 2.433 178.735 176.300 0.002 0.000 1.110 118 R CA 1.328 57.449 56.100 0.034 0.000 0.973 118 R CB -0.124 30.167 30.300 -0.015 0.000 0.869 118 R HN 0.410 nan 8.270 nan 0.000 0.440 119 E N -0.148 120.009 120.200 -0.072 0.000 2.276 119 E HA 0.029 4.379 4.350 0.000 0.000 0.193 119 E C 1.709 178.209 176.600 -0.166 0.000 0.983 119 E CA 0.420 56.764 56.400 -0.093 0.000 0.861 119 E CB 0.324 29.997 29.700 -0.044 0.000 0.817 119 E HN 0.267 nan 8.360 nan 0.000 0.485 120 I N -0.285 120.125 120.570 -0.267 0.000 2.490 120 I HA -0.094 4.076 4.170 0.000 0.000 0.234 120 I C 1.943 177.847 176.117 -0.355 0.000 1.066 120 I CA 0.625 61.645 61.300 -0.466 0.000 1.405 120 I CB -0.114 37.306 38.000 -0.966 0.000 1.191 120 I HN 0.185 nan 8.210 nan 0.000 0.433 121 W N 0.541 121.862 121.300 0.035 0.000 2.640 121 W HA 0.255 4.915 4.660 0.000 0.000 0.268 121 W C 1.276 177.675 176.519 -0.199 0.000 1.263 121 W CA 0.913 58.207 57.345 -0.085 0.000 1.344 121 W CB -0.354 28.993 29.460 -0.189 0.000 1.093 121 W HN 0.420 nan 8.180 nan 0.000 0.603 122 G N 0.569 109.422 108.800 0.088 0.000 2.164 122 G HA2 -0.247 3.713 3.960 0.000 0.000 0.212 122 G HA3 -0.247 3.713 3.960 0.000 0.000 0.212 122 G C -0.300 174.559 174.900 -0.068 0.000 1.031 122 G CA -0.758 44.339 45.100 -0.005 0.000 0.730 122 G HN 0.007 nan 8.290 nan 0.000 0.501 123 F N 1.382 121.334 119.950 0.003 0.000 2.563 123 F HA 0.369 4.896 4.527 0.000 0.000 0.363 123 F C -0.297 175.412 175.800 -0.152 0.000 1.123 123 F CA -0.786 57.145 58.000 -0.114 0.000 1.307 123 F CB 0.425 39.331 39.000 -0.158 0.000 1.115 123 F HN 0.059 nan 8.300 nan 0.000 0.592 127 L N 1.948 123.223 121.223 0.086 0.000 2.313 127 L HA 0.592 4.932 4.340 0.000 0.000 0.282 127 L C -0.491 176.395 176.870 0.027 0.000 1.092 127 L CA 0.794 55.664 54.840 0.051 0.000 0.831 127 L CB 0.644 42.704 42.059 0.003 0.000 1.159 127 L HN 0.819 nan 8.230 nan 0.000 0.442 128 A N 4.663 127.522 122.820 0.064 0.000 2.765 128 A HA 0.733 5.053 4.320 0.000 0.000 0.305 128 A C -1.107 176.490 177.584 0.022 0.000 1.229 128 A CA -0.723 51.309 52.037 -0.008 0.000 0.653 128 A CB 1.028 20.111 19.000 0.139 0.000 1.375 128 A HN 0.537 nan 8.150 nan 0.000 0.540 129 K N 1.326 121.742 120.400 0.028 0.000 2.679 129 K HA 0.385 4.705 4.320 0.000 0.000 0.188 129 K C -2.918 173.752 176.600 0.117 0.000 1.055 129 K CA -1.442 54.879 56.287 0.057 0.000 1.006 129 K CB 1.483 33.996 32.500 0.022 0.000 1.317 129 K HN 0.406 nan 8.250 nan 0.000 0.584 130 P HA 0.217 nan 4.420 nan 0.000 0.282 130 P C -0.979 176.474 177.300 0.255 0.000 1.249 130 P CA -0.547 62.718 63.100 0.274 0.000 0.806 130 P CB 1.180 33.045 31.700 0.274 0.000 0.984 131 K N 1.602 122.181 120.400 0.297 0.000 2.464 131 K HA 0.611 4.931 4.320 0.000 0.000 0.253 131 K C -1.312 175.426 176.600 0.230 0.000 0.933 131 K CA -0.925 55.513 56.287 0.253 0.000 0.801 131 K CB 2.085 34.728 32.500 0.239 0.000 1.271 131 K HN 0.257 nan 8.250 nan 0.000 0.430 132 L N 4.704 126.065 121.223 0.230 0.000 2.372 132 L HA 0.614 4.954 4.340 0.000 0.000 0.274 132 L C -1.686 175.302 176.870 0.195 0.000 0.988 132 L CA -0.327 54.569 54.840 0.094 0.000 0.833 132 L CB 0.802 42.927 42.059 0.110 0.000 1.236 132 L HN 0.637 nan 8.230 nan 0.000 0.410 133 F N 3.281 123.176 119.950 -0.090 0.000 2.711 133 F HA 0.818 5.345 4.527 0.000 0.000 0.313 133 F C -1.549 174.182 175.800 -0.115 0.000 1.141 133 F CA -1.345 56.605 58.000 -0.082 0.000 0.941 133 F CB 1.067 40.028 39.000 -0.066 0.000 1.349 133 F HN 0.045 nan 8.300 nan 0.000 0.464 134 V N 1.468 121.388 119.914 0.010 0.000 2.435 134 V HA 0.489 4.609 4.120 0.000 0.000 0.290 134 V C -0.781 175.313 176.094 -0.001 0.000 1.030 134 V CA -0.583 61.645 62.300 -0.121 0.000 0.881 134 V CB 1.357 33.076 31.823 -0.173 0.000 0.983 134 V HN 0.840 nan 8.190 nan 0.000 0.445 135 E N 3.568 123.721 120.200 -0.079 0.000 2.279 135 E HA 0.626 4.976 4.350 0.000 0.000 0.252 135 E C -0.229 176.324 176.600 -0.078 0.000 0.894 135 E CA -0.562 55.837 56.400 -0.001 0.000 0.785 135 E CB 1.851 31.621 29.700 0.117 0.000 1.237 135 E HN 0.589 nan 8.360 nan 0.000 0.418 136 E N 2.014 122.157 120.200 -0.095 0.000 3.171 136 E HA -0.333 4.017 4.350 0.000 0.000 0.412 136 E C 0.413 176.916 176.600 -0.162 0.000 1.516 136 E CA 2.459 58.795 56.400 -0.108 0.000 1.196 136 E CB -1.113 28.550 29.700 -0.061 0.000 1.522 136 E HN 0.885 nan 8.360 nan 0.000 0.487 137 D N 0.195 120.535 120.400 -0.100 0.000 2.339 137 D HA 0.121 4.761 4.640 0.000 0.000 0.217 137 D C -0.003 176.279 176.300 -0.030 0.000 1.050 137 D CA 0.635 54.604 54.000 -0.051 0.000 0.856 137 D CB 0.171 40.977 40.800 0.010 0.000 0.922 137 D HN 0.179 nan 8.370 nan 0.000 0.518 138 T N 0.726 115.221 114.554 -0.100 0.000 2.863 138 T HA 0.456 4.806 4.350 0.000 0.000 0.285 138 T C -0.833 173.739 174.700 -0.213 0.000 1.009 138 T CA -0.787 61.234 62.100 -0.132 0.000 0.989 138 T CB 2.181 70.968 68.868 -0.136 0.000 1.004 138 T HN 0.011 nan 8.240 nan 0.000 0.455 139 L N 4.147 125.198 121.223 -0.288 0.000 2.275 139 L HA 0.676 5.016 4.340 0.000 0.000 0.288 139 L C -1.220 175.310 176.870 -0.568 0.000 1.046 139 L CA -0.228 54.322 54.840 -0.483 0.000 0.805 139 L CB 0.136 41.749 42.059 -0.744 0.000 1.193 139 L HN 0.602 nan 8.230 nan 0.000 0.426 140 I N 4.433 124.604 120.570 -0.664 0.000 2.498 140 I HA 0.579 4.749 4.170 0.000 0.000 0.290 140 I C 0.156 175.867 176.117 -0.677 0.000 1.032 140 I CA -0.674 60.230 61.300 -0.661 0.000 1.073 140 I CB 2.100 39.529 38.000 -0.953 0.000 1.251 140 I HN 0.731 nan 8.210 nan 0.000 0.426 141 G N 6.944 115.412 108.800 -0.553 0.000 2.544 141 G HA2 0.784 4.744 3.960 0.000 0.000 0.313 141 G HA3 0.784 4.744 3.960 0.000 0.000 0.313 141 G C -0.967 173.396 174.900 -0.895 0.000 1.316 141 G CA -0.362 43.992 45.100 -1.243 0.000 0.944 141 G HN 0.463 nan 8.290 nan 0.000 0.489 142 I N 2.491 122.839 120.570 -0.370 0.000 2.466 142 I HA 0.287 4.457 4.170 0.000 0.000 0.289 142 I C -1.128 175.207 176.117 0.363 0.000 1.026 142 I CA -0.902 60.457 61.300 0.098 0.000 1.078 142 I CB 2.316 40.402 38.000 0.142 0.000 1.249 142 I HN 0.273 nan 8.210 nan 0.000 0.429 143 L N 7.559 129.040 121.223 0.431 0.000 2.276 143 L HA 0.465 4.805 4.340 0.000 0.000 0.286 143 L C -0.487 176.462 176.870 0.132 0.000 1.024 143 L CA -0.106 54.912 54.840 0.296 0.000 0.826 143 L CB 0.861 43.042 42.059 0.203 0.000 1.211 143 L HN 0.492 nan 8.230 nan 0.000 0.422 144 K N 4.424 124.883 120.400 0.099 0.000 2.206 144 K HA 0.294 4.614 4.320 0.000 0.000 0.264 144 K C -1.861 174.761 176.600 0.037 0.000 0.967 144 K CA -0.704 55.621 56.287 0.063 0.000 0.844 144 K CB 1.096 33.627 32.500 0.051 0.000 1.099 144 K HN 0.637 nan 8.250 nan 0.000 0.441 145 Y N 4.369 124.615 120.300 -0.089 0.000 2.376 145 Y HA 0.294 4.844 4.550 0.000 0.000 0.326 145 Y C 0.486 176.348 175.900 -0.064 0.000 0.970 145 Y CA 0.780 58.789 58.100 -0.151 0.000 1.248 145 Y CB 0.965 39.209 38.460 -0.359 0.000 1.117 145 Y HN 1.012 nan 8.280 nan 0.000 0.476 146 G N 2.778 111.450 108.800 -0.214 0.000 2.596 146 G HA2 -0.356 3.604 3.960 0.000 0.000 0.304 146 G HA3 -0.356 3.604 3.960 0.000 0.000 0.304 146 G C 0.946 175.859 174.900 0.022 0.000 1.189 146 G CA 0.560 45.628 45.100 -0.054 0.000 0.986 146 G HN 0.628 nan 8.290 nan 0.000 0.548 147 S N 0.453 116.199 115.700 0.076 0.000 2.575 147 S HA 0.417 4.887 4.470 0.000 0.000 0.215 147 S C 0.822 175.459 174.600 0.062 0.000 0.966 147 S CA 0.343 58.574 58.200 0.052 0.000 0.911 147 S CB 0.089 63.318 63.200 0.047 0.000 0.780 147 S HN 0.453 nan 8.310 nan 0.000 0.514 148 I N 2.296 122.935 120.570 0.115 0.000 2.362 148 I HA 0.267 4.437 4.170 0.000 0.000 0.289 148 I C -0.995 175.171 176.117 0.082 0.000 0.994 148 I CA -0.760 60.606 61.300 0.110 0.000 1.158 148 I CB 1.383 39.519 38.000 0.228 0.000 1.315 148 I HN -0.130 nan 8.210 nan 0.000 0.451 149 D N 7.018 127.423 120.400 0.008 0.000 2.325 149 D HA 0.185 4.825 4.640 0.000 0.000 0.251 149 D C 1.082 177.403 176.300 0.036 0.000 1.196 149 D CA 0.109 54.117 54.000 0.015 0.000 0.866 149 D CB 1.374 42.158 40.800 -0.028 0.000 1.101 149 D HN 0.518 nan 8.370 nan 0.000 0.476 150 I N -0.614 120.009 120.570 0.088 0.000 3.708 150 I HA 0.410 4.580 4.170 0.000 0.000 0.302 150 I C 0.513 176.703 176.117 0.121 0.000 1.255 150 I CA -0.150 61.218 61.300 0.113 0.000 1.362 150 I CB 0.550 38.557 38.000 0.012 0.000 1.100 150 I HN 0.140 nan 8.210 nan 0.000 0.434 151 A N 1.491 124.387 122.820 0.128 0.000 2.486 151 A HA 0.812 5.132 4.320 0.000 0.000 0.300 151 A C -1.387 176.295 177.584 0.165 0.000 1.048 151 A CA -0.337 51.751 52.037 0.084 0.000 0.696 151 A CB 1.474 20.473 19.000 -0.001 0.000 1.278 151 A HN 0.188 nan 8.150 nan 0.000 0.405 152 I N 1.325 121.933 120.570 0.063 0.000 2.468 152 I HA 0.628 4.798 4.170 0.000 0.000 0.285 152 I C 0.263 176.367 176.117 -0.021 0.000 1.039 152 I CA -0.163 61.163 61.300 0.043 0.000 1.074 152 I CB 1.916 39.943 38.000 0.044 0.000 1.228 152 I HN 0.802 nan 8.210 nan 0.000 0.436 153 A N 4.040 126.843 122.820 -0.029 0.000 2.342 153 A HA 0.954 5.274 4.320 0.000 0.000 0.323 153 A C -0.048 177.598 177.584 0.102 0.000 1.125 153 A CA -0.328 51.710 52.037 0.002 0.000 0.785 153 A CB 1.217 20.178 19.000 -0.066 0.000 1.221 153 A HN 0.712 nan 8.150 nan 0.000 0.463 157 Y N 3.448 123.622 120.300 -0.210 0.000 2.650 157 Y HA 0.259 4.809 4.550 0.000 0.000 0.342 157 Y C 1.493 177.401 175.900 0.013 0.000 1.110 157 Y CA 0.731 58.756 58.100 -0.125 0.000 1.438 157 Y CB 0.299 38.688 38.460 -0.120 0.000 1.181 157 Y HN 0.708 nan 8.280 nan 0.000 0.526 158 K N 4.296 124.425 120.400 -0.452 0.000 3.071 158 K HA -0.360 3.960 4.320 0.000 0.000 0.262 158 K C 0.786 177.401 176.600 0.025 0.000 0.977 158 K CA 1.127 57.146 56.287 -0.447 0.000 0.721 158 K CB -1.291 30.475 32.500 -1.223 0.000 1.293 158 K HN 0.937 nan 8.250 nan 0.000 0.475 159 H N -0.518 118.545 119.070 -0.011 0.000 2.422 159 H HA -0.036 4.520 4.556 0.000 0.000 0.298 159 H C 0.713 176.093 175.328 0.087 0.000 1.098 159 H CA 1.090 57.164 56.048 0.043 0.000 1.315 159 H CB 0.314 30.105 29.762 0.048 0.000 1.382 159 H HN 0.245 nan 8.280 nan 0.000 0.523 160 R N -0.282 120.377 120.500 0.265 0.000 2.680 160 R HA 0.249 4.589 4.340 0.000 0.000 0.269 160 R C -2.824 173.628 176.300 0.253 0.000 1.026 160 R CA -1.867 54.359 56.100 0.210 0.000 0.889 160 R CB 2.441 32.836 30.300 0.158 0.000 1.241 160 R HN -0.004 nan 8.270 nan 0.000 0.463 161 P HA 0.223 nan 4.420 nan 0.000 0.276 161 P C -1.167 176.123 177.300 -0.017 0.000 1.244 161 P CA -0.481 62.643 63.100 0.040 0.000 0.801 161 P CB 0.984 32.679 31.700 -0.008 0.000 1.006 162 L N 1.721 122.867 121.223 -0.128 0.000 2.354 162 L HA 0.416 4.756 4.340 0.000 0.000 0.269 162 L C -0.266 176.500 176.870 -0.173 0.000 1.005 162 L CA -0.696 54.080 54.840 -0.108 0.000 0.819 162 L CB 1.404 43.413 42.059 -0.084 0.000 1.311 162 L HN 0.244 nan 8.230 nan 0.000 0.423 163 D N 2.642 122.962 120.400 -0.134 0.000 2.382 163 D HA 0.175 4.815 4.640 0.000 0.000 0.259 163 D C 0.755 176.939 176.300 -0.194 0.000 1.224 163 D CA 0.702 54.617 54.000 -0.143 0.000 0.894 163 D CB 1.612 42.350 40.800 -0.104 0.000 1.127 163 D HN 0.666 nan 8.370 nan 0.000 0.487 164 A N 4.160 126.854 122.820 -0.209 0.000 2.066 164 A HA -0.121 4.199 4.320 0.000 0.000 0.218 164 A C 1.881 179.341 177.584 -0.206 0.000 1.157 164 A CA 0.896 52.788 52.037 -0.242 0.000 0.670 164 A CB -0.249 18.616 19.000 -0.225 0.000 0.804 164 A HN 0.567 nan 8.150 nan 0.000 0.453 165 E N 0.565 120.670 120.200 -0.157 0.000 2.106 165 E HA -0.107 4.243 4.350 0.000 0.000 0.192 165 E C 2.136 178.652 176.600 -0.140 0.000 0.984 165 E CA 1.622 57.946 56.400 -0.128 0.000 0.806 165 E CB -0.142 29.502 29.700 -0.094 0.000 0.750 165 E HN 0.423 nan 8.360 nan 0.000 0.458 166 K N -0.783 119.528 120.400 -0.149 0.000 2.155 166 K HA 0.031 4.351 4.320 0.000 0.000 0.203 166 K C 2.303 178.773 176.600 -0.216 0.000 1.052 166 K CA 0.916 57.114 56.287 -0.147 0.000 0.948 166 K CB -0.902 31.524 32.500 -0.123 0.000 0.728 166 K HN 0.113 nan 8.250 nan 0.000 0.448 167 V N 1.221 120.953 119.914 -0.304 0.000 2.358 167 V HA -0.167 3.953 4.120 0.000 0.000 0.246 167 V C 2.238 178.078 176.094 -0.423 0.000 1.047 167 V CA 1.706 63.703 62.300 -0.505 0.000 1.035 167 V CB -0.583 30.800 31.823 -0.732 0.000 0.658 167 V HN 0.291 nan 8.190 nan 0.000 0.452 168 L N 0.525 121.574 121.223 -0.289 0.000 2.083 168 L HA -0.171 4.169 4.340 0.000 0.000 0.209 168 L C 2.320 179.099 176.870 -0.153 0.000 1.083 168 L CA 1.941 56.661 54.840 -0.199 0.000 0.752 168 L CB -0.740 41.238 42.059 -0.136 0.000 0.899 168 L HN 0.394 nan 8.230 nan 0.000 0.433 169 E N -1.206 118.910 120.200 -0.139 0.000 2.153 169 E HA -0.205 4.145 4.350 0.000 0.000 0.194 169 E C 2.243 178.788 176.600 -0.090 0.000 0.988 169 E CA 1.222 57.567 56.400 -0.093 0.000 0.811 169 E CB -0.194 29.459 29.700 -0.079 0.000 0.746 169 E HN 0.559 nan 8.360 nan 0.000 0.466 170 S N 0.138 115.752 115.700 -0.142 0.000 2.371 170 S HA -0.096 4.374 4.470 0.000 0.000 0.224 170 S C 2.078 176.609 174.600 -0.115 0.000 1.029 170 S CA 0.723 58.846 58.200 -0.128 0.000 0.978 170 S CB -0.003 63.085 63.200 -0.187 0.000 0.833 170 S HN 0.077 nan 8.310 nan 0.000 0.466 171 V N 1.893 121.706 119.914 -0.169 0.000 2.626 171 V HA -0.038 4.082 4.120 0.000 0.000 0.252 171 V C 2.194 178.265 176.094 -0.038 0.000 1.067 171 V CA 1.530 63.755 62.300 -0.125 0.000 1.081 171 V CB -0.572 31.151 31.823 -0.166 0.000 0.686 171 V HN 0.451 nan 8.190 nan 0.000 0.468 172 K N 0.022 120.405 120.400 -0.028 0.000 2.439 172 K HA -0.005 4.315 4.320 0.000 0.000 0.197 172 K C 0.687 177.338 176.600 0.085 0.000 1.041 172 K CA 0.314 56.618 56.287 0.028 0.000 0.970 172 K CB 0.014 32.517 32.500 0.005 0.000 0.773 172 K HN 0.443 nan 8.250 nan 0.000 0.479 173 K N 2.186 122.614 120.400 0.047 0.000 2.326 173 K HA 0.087 4.407 4.320 0.000 0.000 0.275 173 K C -2.373 174.232 176.600 0.009 0.000 1.018 173 K CA -1.778 54.551 56.287 0.069 0.000 0.962 173 K CB 0.373 32.901 32.500 0.048 0.000 0.953 173 K HN -0.083 nan 8.250 nan 0.000 0.475 174 P HA -0.052 nan 4.420 nan 0.000 0.268 174 P C -0.615 176.385 177.300 -0.500 0.000 1.208 174 P CA -0.116 62.663 63.100 -0.537 0.000 0.777 174 P CB 0.515 31.630 31.700 -0.975 0.000 0.875 175 V N 3.747 123.338 119.914 -0.539 0.000 2.364 175 V HA 0.245 4.365 4.120 0.000 0.000 0.272 175 V C 0.082 175.899 176.094 -0.462 0.000 1.036 175 V CA -0.100 61.981 62.300 -0.366 0.000 0.880 175 V CB -0.414 31.266 31.823 -0.238 0.000 0.991 175 V HN 0.322 nan 8.190 nan 0.000 0.460 176 F N 5.711 125.611 119.950 -0.084 0.000 2.436 176 F HA 0.761 5.288 4.527 0.000 0.000 0.340 176 F C 0.026 175.816 175.800 -0.018 0.000 1.113 176 F CA -0.664 57.322 58.000 -0.022 0.000 1.022 176 F CB 1.518 40.561 39.000 0.071 0.000 1.128 176 F HN 0.200 nan 8.300 nan 0.000 0.466 177 L N 3.987 125.286 121.223 0.126 0.000 2.472 177 L HA 0.458 4.798 4.340 0.000 0.000 0.260 177 L C -1.205 175.717 176.870 0.088 0.000 0.963 177 L CA -0.757 54.041 54.840 -0.069 0.000 0.829 177 L CB 2.578 44.449 42.059 -0.313 0.000 1.348 177 L HN 0.425 nan 8.230 nan 0.000 0.408 178 L N 3.018 124.298 121.223 0.095 0.000 2.260 178 L HA 0.385 4.725 4.340 0.000 0.000 0.289 178 L C 0.048 176.937 176.870 0.033 0.000 1.057 178 L CA -0.168 54.747 54.840 0.124 0.000 0.811 178 L CB 1.085 43.243 42.059 0.165 0.000 1.184 178 L HN 0.479 nan 8.230 nan 0.000 0.429 179 K N 3.883 124.309 120.400 0.044 0.000 2.292 179 K HA 0.311 4.631 4.320 0.000 0.000 0.270 179 K C -1.040 175.580 176.600 0.034 0.000 1.062 179 K CA -0.518 55.779 56.287 0.018 0.000 0.916 179 K CB 0.522 33.026 32.500 0.006 0.000 1.166 179 K HN 0.462 nan 8.250 nan 0.000 0.458 180 N N 4.669 123.383 118.700 0.023 0.000 2.448 180 N HA 0.426 5.166 4.740 0.000 0.000 0.279 180 N C -1.320 174.200 175.510 0.017 0.000 1.025 180 N CA -0.369 52.698 53.050 0.028 0.000 0.898 180 N CB 1.299 39.801 38.487 0.024 0.000 1.303 180 N HN 0.475 nan 8.380 nan 0.000 0.495 181 I N 2.765 123.346 120.570 0.018 0.000 2.478 181 I HA 0.411 4.581 4.170 0.000 0.000 0.287 181 I C -2.321 173.806 176.117 0.016 0.000 1.042 181 I CA -2.070 59.238 61.300 0.014 0.000 1.067 181 I CB 2.818 40.822 38.000 0.007 0.000 1.233 181 I HN 0.188 nan 8.210 nan 0.000 0.431 182 P HA 0.143 nan 4.420 nan 0.000 0.274 182 P C -0.927 176.382 177.300 0.014 0.000 1.237 182 P CA -0.443 62.666 63.100 0.016 0.000 0.793 182 P CB 0.560 32.270 31.700 0.016 0.000 0.977 183 N N -0.074 118.634 118.700 0.014 0.000 2.513 183 N HA 0.014 4.754 4.740 0.000 0.000 0.274 183 N C 1.147 176.664 175.510 0.013 0.000 1.189 183 N CA -0.148 52.909 53.050 0.013 0.000 0.975 183 N CB 0.529 39.023 38.487 0.012 0.000 1.157 183 N HN 0.088 nan 8.380 nan 0.000 0.465 184 V N 1.349 121.270 119.914 0.012 0.000 2.828 184 V HA -0.182 3.938 4.120 0.000 0.000 0.260 184 V C 0.950 177.051 176.094 0.012 0.000 1.101 184 V CA 2.375 64.683 62.300 0.013 0.000 1.123 184 V CB -0.775 31.055 31.823 0.012 0.000 0.704 184 V HN 0.886 nan 8.190 nan 0.000 0.493 185 D N -1.162 119.244 120.400 0.011 0.000 2.339 185 D HA 0.229 4.869 4.640 0.000 0.000 0.217 185 D C 1.475 177.782 176.300 0.011 0.000 1.050 185 D CA 0.867 54.873 54.000 0.011 0.000 0.856 185 D CB 0.258 41.064 40.800 0.010 0.000 0.922 185 D HN 0.602 nan 8.370 nan 0.000 0.518 186 G N -0.043 108.765 108.800 0.012 0.000 2.194 186 G HA2 -0.250 3.710 3.960 0.000 0.000 0.236 186 G HA3 -0.250 3.710 3.960 0.000 0.000 0.236 186 G C 0.518 175.426 174.900 0.013 0.000 0.987 186 G CA 0.423 45.530 45.100 0.013 0.000 0.635 186 G HN 0.797 nan 8.290 nan 0.000 0.520 187 T N -0.923 113.639 114.554 0.013 0.000 2.881 187 T HA 0.683 5.033 4.350 0.000 0.000 0.278 187 T C -2.752 171.957 174.700 0.015 0.000 0.982 187 T CA -1.692 60.416 62.100 0.014 0.000 0.989 187 T CB 2.327 71.203 68.868 0.013 0.000 1.058 187 T HN 0.029 nan 8.240 nan 0.000 0.529 188 P HA 0.207 nan 4.420 nan 0.000 0.271 188 P C 0.088 177.400 177.300 0.021 0.000 1.216 188 P CA -0.457 62.656 63.100 0.022 0.000 0.771 188 P CB 0.615 32.332 31.700 0.028 0.000 0.864 189 L N 4.642 125.877 121.223 0.020 0.000 2.445 189 L HA 0.243 4.583 4.340 0.000 0.000 0.207 189 L C -0.063 176.818 176.870 0.018 0.000 1.053 189 L CA 1.374 56.223 54.840 0.016 0.000 0.841 189 L CB 0.464 42.529 42.059 0.011 0.000 1.074 189 L HN 0.060 nan 8.230 nan 0.000 0.479 190 V N 1.186 121.113 119.914 0.022 0.000 2.656 190 V HA 0.408 4.528 4.120 0.000 0.000 0.307 190 V C -0.814 175.308 176.094 0.047 0.000 1.051 190 V CA -0.605 61.710 62.300 0.025 0.000 0.893 190 V CB 1.525 33.355 31.823 0.012 0.000 0.999 190 V HN 0.346 nan 8.190 nan 0.000 0.426 191 N N 3.585 122.329 118.700 0.073 0.000 2.732 191 N HA 0.354 5.094 4.740 0.000 0.000 0.247 191 N C -1.186 174.442 175.510 0.197 0.000 1.305 191 N CA -0.323 52.809 53.050 0.138 0.000 0.762 191 N CB 1.133 39.709 38.487 0.148 0.000 1.361 191 N HN 0.788 nan 8.380 nan 0.000 0.545 192 Q N 1.424 121.307 119.800 0.138 0.000 2.413 192 Q HA 0.460 4.800 4.340 0.000 0.000 0.276 192 Q C -1.283 174.778 176.000 0.102 0.000 1.099 192 Q CA -0.921 54.912 55.803 0.050 0.000 0.814 192 Q CB 3.015 31.754 28.738 0.002 0.000 1.379 192 Q HN 0.363 nan 8.270 nan 0.000 0.436 193 L N 1.642 122.872 121.223 0.012 0.000 2.282 193 L HA 0.492 4.832 4.340 0.000 0.000 0.288 193 L C -0.508 176.366 176.870 0.005 0.000 1.033 193 L CA 0.183 55.045 54.840 0.035 0.000 0.807 193 L CB 1.535 43.543 42.059 -0.085 0.000 1.209 193 L HN 0.791 nan 8.230 nan 0.000 0.423 194 T N 1.680 116.258 114.554 0.040 0.000 2.940 194 T HA 0.589 4.939 4.350 0.000 0.000 0.288 194 T C -0.586 174.124 174.700 0.016 0.000 1.033 194 T CA -0.889 61.228 62.100 0.028 0.000 1.033 194 T CB 1.584 70.465 68.868 0.022 0.000 1.079 194 T HN 0.634 nan 8.240 nan 0.000 0.496 195 K N 1.149 121.521 120.400 -0.046 0.000 2.471 195 K HA 0.573 4.893 4.320 0.000 0.000 0.252 195 K C -1.423 175.019 176.600 -0.264 0.000 0.938 195 K CA -0.509 55.607 56.287 -0.284 0.000 0.796 195 K CB 1.931 34.253 32.500 -0.296 0.000 1.161 195 K HN 0.830 nan 8.250 nan 0.000 0.425 196 T N 2.897 117.222 114.554 -0.381 0.000 2.893 196 T HA 0.406 4.756 4.350 0.000 0.000 0.293 196 T C -1.553 172.937 174.700 -0.350 0.000 1.027 196 T CA -0.506 61.480 62.100 -0.190 0.000 0.988 196 T CB 0.591 69.472 68.868 0.022 0.000 1.043 196 T HN 0.334 nan 8.240 nan 0.000 0.461 197 Y N 1.645 121.942 120.300 -0.004 0.000 2.335 197 Y HA 0.526 5.076 4.550 0.000 0.000 0.338 197 Y C 0.335 176.247 175.900 0.021 0.000 0.977 197 Y CA -1.199 56.891 58.100 -0.016 0.000 1.114 197 Y CB 0.844 39.301 38.460 -0.005 0.000 1.182 197 Y HN 0.397 nan 8.280 nan 0.000 0.463 198 L N 3.721 125.036 121.223 0.153 0.000 2.439 198 L HA 0.376 4.716 4.340 0.000 0.000 0.269 198 L C 0.526 177.469 176.870 0.122 0.000 1.179 198 L CA -0.098 54.812 54.840 0.117 0.000 0.828 198 L CB 0.520 42.625 42.059 0.076 0.000 1.106 198 L HN 0.748 nan 8.230 nan 0.000 0.467 199 T N -2.883 111.739 114.554 0.113 0.000 2.916 199 T HA 0.328 4.678 4.350 0.000 0.000 0.292 199 T C -0.408 174.340 174.700 0.080 0.000 1.064 199 T CA -0.847 61.304 62.100 0.086 0.000 1.011 199 T CB 1.793 70.712 68.868 0.084 0.000 1.152 199 T HN 0.640 nan 8.240 nan 0.000 0.510 200 D N 0.365 120.799 120.400 0.056 0.000 2.697 200 D HA -0.132 4.508 4.640 0.000 0.000 0.238 200 D C -0.420 175.918 176.300 0.063 0.000 1.152 200 D CA 0.574 54.605 54.000 0.052 0.000 0.666 200 D CB -1.372 39.462 40.800 0.057 0.000 1.037 200 D HN 0.662 nan 8.370 nan 0.000 0.423 201 I N 0.220 120.821 120.570 0.052 0.000 2.428 201 I HA 0.185 4.355 4.170 0.000 0.000 0.289 201 I C 0.868 177.007 176.117 0.036 0.000 1.019 201 I CA 0.142 61.475 61.300 0.055 0.000 1.351 201 I CB 1.455 39.477 38.000 0.036 0.000 1.412 201 I HN -0.211 nan 8.210 nan 0.000 0.513 202 T N 5.306 119.890 114.554 0.050 0.000 2.840 202 T HA 0.358 4.708 4.350 0.000 0.000 0.287 202 T C -0.365 174.358 174.700 0.039 0.000 0.991 202 T CA -0.474 61.645 62.100 0.032 0.000 0.964 202 T CB 1.565 70.457 68.868 0.040 0.000 0.954 202 T HN 0.174 nan 8.240 nan 0.000 0.438 203 V N 5.108 125.019 119.914 -0.005 0.000 2.368 203 V HA 0.238 4.358 4.120 0.000 0.000 0.266 203 V C 1.151 177.228 176.094 -0.029 0.000 1.045 203 V CA -0.291 61.998 62.300 -0.019 0.000 0.899 203 V CB 0.826 32.579 31.823 -0.118 0.000 1.006 203 V HN 0.832 nan 8.190 nan 0.000 0.470 204 K N 3.248 123.656 120.400 0.014 0.000 2.361 204 K HA 0.343 4.663 4.320 0.000 0.000 0.196 204 K C 0.834 177.413 176.600 -0.035 0.000 1.039 204 K CA 0.616 56.913 56.287 0.016 0.000 1.001 204 K CB 0.667 33.211 32.500 0.073 0.000 0.795 204 K HN 0.817 nan 8.250 nan 0.000 0.495 205 G N 0.201 108.912 108.800 -0.148 0.000 2.655 205 G HA2 0.573 4.533 3.960 0.000 0.000 0.296 205 G HA3 0.573 4.533 3.960 0.000 0.000 0.296 205 G C -1.997 172.329 174.900 -0.957 0.000 1.485 205 G CA -0.479 44.285 45.100 -0.559 0.000 0.869 205 G HN 0.083 nan 8.290 nan 0.000 0.540 206 A N 1.081 122.954 122.820 -1.578 0.000 2.488 206 A HA 0.869 5.189 4.320 0.000 0.000 0.295 206 A C -1.461 175.443 177.584 -1.134 0.000 1.045 206 A CA -0.675 50.751 52.037 -1.019 0.000 0.703 206 A CB 1.271 20.003 19.000 -0.446 0.000 1.271 206 A HN 0.835 nan 8.150 nan 0.000 0.400 207 W N 0.217 121.541 121.300 0.040 0.000 3.062 207 W HA 0.726 5.386 4.660 0.000 0.000 0.336 207 W C -0.068 176.509 176.519 0.098 0.000 1.224 207 W CA -0.438 56.930 57.345 0.038 0.000 1.159 207 W CB 2.087 31.536 29.460 -0.018 0.000 1.454 207 W HN 0.814 nan 8.180 nan 0.000 0.569 208 T N -0.587 114.151 114.554 0.306 0.000 2.831 208 T HA 0.862 5.212 4.350 0.000 0.000 0.287 208 T C -0.462 174.346 174.700 0.179 0.000 1.070 208 T CA 0.147 62.379 62.100 0.220 0.000 1.010 208 T CB 1.932 70.894 68.868 0.158 0.000 1.264 208 T HN 0.900 nan 8.240 nan 0.000 0.532 209 G N 1.260 110.132 108.800 0.119 0.000 2.313 209 G HA2 0.483 4.443 3.960 0.000 0.000 0.296 209 G HA3 0.483 4.443 3.960 0.000 0.000 0.296 209 G C -3.250 171.652 174.900 0.003 0.000 1.356 209 G CA -0.760 44.363 45.100 0.038 0.000 0.833 209 G HN 0.692 nan 8.290 nan 0.000 0.552 210 P HA 0.508 nan 4.420 nan 0.000 0.272 210 P C 0.241 177.533 177.300 -0.013 0.000 1.223 210 P CA 0.332 63.422 63.100 -0.017 0.000 0.784 210 P CB 1.543 33.230 31.700 -0.021 0.000 0.923 211 G N -0.064 108.761 108.800 0.042 0.000 2.694 211 G HA2 0.630 4.590 3.960 0.000 0.000 0.290 211 G HA3 0.630 4.590 3.960 0.000 0.000 0.290 211 G C -1.393 173.542 174.900 0.059 0.000 1.386 211 G CA -0.644 44.508 45.100 0.086 0.000 0.872 211 G HN 0.704 nan 8.290 nan 0.000 0.475 212 S N -1.056 114.682 115.700 0.063 0.000 2.541 212 S HA 0.792 5.262 4.470 0.000 0.000 0.271 212 S C -1.654 172.935 174.600 -0.018 0.000 1.133 212 S CA -0.740 57.466 58.200 0.011 0.000 0.876 212 S CB 2.100 65.297 63.200 -0.005 0.000 1.105 212 S HN 1.272 nan 8.310 nan 0.000 0.470 213 L N 1.159 122.332 121.223 -0.084 0.000 2.431 213 L HA 0.759 5.099 4.340 0.000 0.000 0.266 213 L C -1.034 175.714 176.870 -0.203 0.000 0.978 213 L CA -0.176 54.560 54.840 -0.173 0.000 0.822 213 L CB 1.993 43.896 42.059 -0.260 0.000 1.310 213 L HN 1.043 nan 8.230 nan 0.000 0.409 214 E N 4.319 124.396 120.200 -0.206 0.000 2.256 214 E HA 0.645 4.995 4.350 0.000 0.000 0.268 214 E C -1.924 174.525 176.600 -0.251 0.000 0.877 214 E CA -0.588 55.687 56.400 -0.209 0.000 0.757 214 E CB 1.519 31.160 29.700 -0.098 0.000 1.183 214 E HN 0.672 nan 8.360 nan 0.000 0.418 215 L N 3.647 124.665 121.223 -0.342 0.000 2.333 215 L HA 0.593 4.933 4.340 0.000 0.000 0.269 215 L C -0.342 176.266 176.870 -0.436 0.000 1.010 215 L CA -0.984 53.692 54.840 -0.274 0.000 0.818 215 L CB 1.894 43.826 42.059 -0.212 0.000 1.306 215 L HN 0.524 nan 8.230 nan 0.000 0.430 216 H N 0.917 119.967 119.070 -0.032 0.000 2.768 216 H HA 0.396 4.952 4.556 0.000 0.000 0.371 216 H C -2.491 172.846 175.328 0.016 0.000 1.151 216 H CA -1.603 54.442 56.048 -0.006 0.000 1.165 216 H CB 2.551 32.316 29.762 0.004 0.000 1.722 216 H HN 0.327 nan 8.280 nan 0.000 0.543 217 P HA 0.109 nan 4.420 nan 0.000 0.274 217 P C -0.427 176.943 177.300 0.117 0.000 1.231 217 P CA 0.240 63.393 63.100 0.089 0.000 0.790 217 P CB 1.580 33.309 31.700 0.049 0.000 0.951 218 H N 0.249 119.310 119.070 -0.016 0.000 3.087 218 H HA 0.322 4.878 4.556 0.000 0.000 0.348 218 H C 0.406 175.696 175.328 -0.064 0.000 1.092 218 H CA -0.233 55.783 56.048 -0.053 0.000 1.285 218 H CB 2.266 31.947 29.762 -0.135 0.000 1.875 218 H HN 0.400 nan 8.280 nan 0.000 0.512 219 A N 4.291 127.087 122.820 -0.040 0.000 1.978 219 A HA -0.073 4.247 4.320 0.000 0.000 0.220 219 A C 1.670 179.326 177.584 0.120 0.000 1.170 219 A CA 1.390 53.446 52.037 0.031 0.000 0.636 219 A CB -0.151 18.831 19.000 -0.031 0.000 0.810 219 A HN 0.573 nan 8.150 nan 0.000 0.448 220 L N -2.127 119.260 121.223 0.274 0.000 2.728 220 L HA 0.391 4.731 4.340 0.000 0.000 0.238 220 L C 0.681 177.448 176.870 -0.173 0.000 1.143 220 L CA 0.390 55.275 54.840 0.075 0.000 0.937 220 L CB 0.372 42.519 42.059 0.146 0.000 1.225 220 L HN 0.326 nan 8.230 nan 0.000 0.507 221 A N 0.504 123.216 122.820 -0.179 0.000 3.422 221 A HA 0.463 4.783 4.320 0.000 0.000 0.271 221 A C -2.415 175.166 177.584 -0.006 0.000 1.104 221 A CA -0.492 51.435 52.037 -0.182 0.000 0.899 221 A CB 0.043 18.617 19.000 -0.710 0.000 1.309 221 A HN -0.119 nan 8.150 nan 0.000 0.580 222 P HA 0.080 nan 4.420 nan 0.000 0.254 222 P C 1.259 178.622 177.300 0.105 0.000 1.631 222 P CA -0.152 62.995 63.100 0.078 0.000 0.861 222 P CB -0.841 30.900 31.700 0.068 0.000 1.663 223 I N -1.753 118.895 120.570 0.130 0.000 2.335 223 I HA -0.240 3.930 4.170 0.000 0.000 0.251 223 I C 1.879 178.095 176.117 0.165 0.000 1.129 223 I CA 1.949 63.361 61.300 0.185 0.000 1.402 223 I CB -1.235 36.921 38.000 0.259 0.000 1.069 223 I HN -0.004 nan 8.210 nan 0.000 0.424 224 S N 1.204 116.968 115.700 0.107 0.000 2.507 224 S HA -0.107 4.363 4.470 0.000 0.000 0.235 224 S C 1.597 176.265 174.600 0.114 0.000 0.988 224 S CA 1.055 59.298 58.200 0.071 0.000 0.944 224 S CB -0.845 62.369 63.200 0.023 0.000 0.762 224 S HN 0.514 nan 8.310 nan 0.000 0.526 225 N N 1.733 120.507 118.700 0.124 0.000 2.272 225 N HA 0.046 4.786 4.740 0.000 0.000 0.185 225 N C 0.224 175.847 175.510 0.189 0.000 1.014 225 N CA 0.814 53.951 53.050 0.146 0.000 0.870 225 N CB -0.524 38.031 38.487 0.112 0.000 0.975 225 N HN 0.513 nan 8.380 nan 0.000 0.433 226 L N 2.214 123.534 121.223 0.161 0.000 2.397 226 L HA 0.211 4.551 4.340 0.000 0.000 0.263 226 L C -0.425 176.543 176.870 0.164 0.000 1.136 226 L CA -0.862 54.052 54.840 0.124 0.000 1.019 226 L CB -0.646 41.511 42.059 0.163 0.000 1.352 226 L HN 0.146 nan 8.230 nan 0.000 0.420 227 Y N 0.905 121.276 120.300 0.119 0.000 2.330 227 Y HA 0.497 5.048 4.550 0.000 0.000 0.341 227 Y C 0.155 176.072 175.900 0.028 0.000 1.278 227 Y CA -1.167 56.944 58.100 0.018 0.000 1.453 227 Y CB 0.378 38.834 38.460 -0.006 0.000 1.342 227 Y HN 0.169 nan 8.280 nan 0.000 0.590 228 I N 3.354 123.945 120.570 0.034 0.000 2.297 228 I HA 0.191 4.361 4.170 0.000 0.000 0.291 228 I C 0.627 176.800 176.117 0.093 0.000 1.033 228 I CA -0.329 60.890 61.300 -0.134 0.000 1.253 228 I CB 1.340 39.105 38.000 -0.392 0.000 1.396 228 I HN 0.789 nan 8.210 nan 0.000 0.476 229 K N 5.598 126.081 120.400 0.138 0.000 2.128 229 K HA 0.084 4.404 4.320 0.000 0.000 0.202 229 K C 0.124 176.778 176.600 0.089 0.000 1.050 229 K CA 0.825 57.198 56.287 0.143 0.000 0.966 229 K CB 0.304 32.884 32.500 0.133 0.000 0.759 229 K HN 0.601 nan 8.250 nan 0.000 0.454 230 K N -0.171 120.286 120.400 0.096 0.000 2.639 230 K HA 0.269 4.589 4.320 0.000 0.000 0.279 230 K C -1.337 175.330 176.600 0.111 0.000 0.976 230 K CA -0.664 55.668 56.287 0.075 0.000 0.861 230 K CB 0.794 33.333 32.500 0.064 0.000 1.436 230 K HN -0.159 nan 8.250 nan 0.000 0.400 231 I N 2.939 123.561 120.570 0.086 0.000 2.441 231 I HA 0.049 4.219 4.170 0.000 0.000 0.287 231 I C 1.252 177.428 176.117 0.098 0.000 1.049 231 I CA -0.504 60.864 61.300 0.113 0.000 1.381 231 I CB 1.594 39.643 38.000 0.081 0.000 1.409 231 I HN 0.660 nan 8.210 nan 0.000 0.523 232 V N 1.979 121.957 119.914 0.107 0.000 3.523 232 V HA 0.278 4.398 4.120 0.000 0.000 0.255 232 V C 0.480 176.620 176.094 0.076 0.000 1.226 232 V CA 0.481 62.827 62.300 0.078 0.000 1.092 232 V CB 0.137 31.997 31.823 0.061 0.000 0.817 232 V HN 0.763 nan 8.190 nan 0.000 0.458 233 S N -0.893 114.863 115.700 0.095 0.000 2.567 233 S HA 0.795 5.265 4.470 0.000 0.000 0.270 233 S C -1.351 173.332 174.600 0.138 0.000 1.152 233 S CA -0.337 57.925 58.200 0.103 0.000 0.835 233 S CB 2.099 65.352 63.200 0.089 0.000 1.115 233 S HN 0.645 nan 8.310 nan 0.000 0.459 234 V N 1.666 121.677 119.914 0.161 0.000 2.612 234 V HA 0.775 4.895 4.120 0.000 0.000 0.301 234 V C -0.682 175.571 176.094 0.265 0.000 1.059 234 V CA -0.437 61.998 62.300 0.225 0.000 0.886 234 V CB 1.596 33.541 31.823 0.204 0.000 1.007 234 V HN 1.030 nan 8.190 nan 0.000 0.426 235 S N 2.758 118.675 115.700 0.362 0.000 2.541 235 S HA 0.640 5.111 4.470 0.000 0.000 0.280 235 S C -1.125 173.811 174.600 0.560 0.000 1.112 235 S CA -0.675 57.783 58.200 0.429 0.000 0.925 235 S CB 1.786 65.258 63.200 0.453 0.000 1.067 235 S HN 0.905 nan 8.310 nan 0.000 0.479 236 H N 1.987 121.305 119.070 0.413 0.000 2.744 236 H HA 0.632 5.188 4.556 0.000 0.000 0.339 236 H C -1.732 173.907 175.328 0.518 0.000 1.004 236 H CA -1.033 55.222 56.048 0.346 0.000 1.257 236 H CB 0.731 30.611 29.762 0.197 0.000 1.552 236 H HN 0.648 nan 8.280 nan 0.000 0.522 237 F N 3.746 123.872 119.950 0.293 0.000 2.631 237 F HA 0.525 5.052 4.527 0.000 0.000 0.308 237 F C -1.954 173.974 175.800 0.214 0.000 1.097 237 F CA -1.241 56.812 58.000 0.089 0.000 0.952 237 F CB 1.215 40.182 39.000 -0.054 0.000 1.307 237 F HN 0.353 nan 8.300 nan 0.000 0.450 238 I N 2.277 123.027 120.570 0.301 0.000 2.509 238 I HA 0.759 4.929 4.170 0.000 0.000 0.293 238 I C -0.890 175.384 176.117 0.263 0.000 1.020 238 I CA -0.250 61.208 61.300 0.263 0.000 1.088 238 I CB 2.119 40.245 38.000 0.210 0.000 1.267 238 I HN 1.040 nan 8.210 nan 0.000 0.430 239 T N 1.641 116.361 114.554 0.276 0.000 2.841 239 T HA 0.560 4.910 4.350 0.000 0.000 0.296 239 T C -1.414 173.401 174.700 0.192 0.000 1.166 239 T CA -0.878 61.367 62.100 0.241 0.000 1.007 239 T CB 1.951 71.022 68.868 0.338 0.000 1.253 239 T HN 0.351 nan 8.240 nan 0.000 0.511 240 D N 1.183 121.679 120.400 0.160 0.000 2.375 240 D HA 0.749 5.389 4.640 0.000 0.000 0.247 240 D C -0.413 175.985 176.300 0.163 0.000 1.061 240 D CA -0.239 53.854 54.000 0.155 0.000 0.834 240 D CB 1.783 42.651 40.800 0.114 0.000 1.247 240 D HN 0.802 nan 8.370 nan 0.000 0.489 241 L N -1.258 120.089 121.223 0.206 0.000 2.838 241 L HA 0.733 5.073 4.340 0.000 0.000 0.266 241 L C -0.887 176.149 176.870 0.276 0.000 1.040 241 L CA -0.651 54.306 54.840 0.196 0.000 0.906 241 L CB 1.568 43.728 42.059 0.169 0.000 1.501 241 L HN 0.105 nan 8.230 nan 0.000 0.407 242 T N 2.030 116.721 114.554 0.229 0.000 2.841 242 T HA 0.700 5.050 4.350 0.000 0.000 0.283 242 T C -1.209 173.646 174.700 0.259 0.000 1.000 242 T CA -0.172 62.084 62.100 0.260 0.000 0.977 242 T CB 1.533 70.494 68.868 0.154 0.000 0.979 242 T HN 0.776 nan 8.240 nan 0.000 0.446 243 L N 7.029 128.475 121.223 0.371 0.000 2.277 243 L HA 0.577 4.918 4.340 0.000 0.000 0.284 243 L C -2.510 174.570 176.870 0.350 0.000 1.028 243 L CA -1.828 53.197 54.840 0.308 0.000 0.835 243 L CB 0.697 42.959 42.059 0.338 0.000 1.215 243 L HN 0.335 nan 8.230 nan 0.000 0.425 244 P HA 0.291 nan 4.420 nan 0.000 0.314 244 P C -1.095 176.458 177.300 0.423 0.000 1.306 244 P CA -0.522 62.702 63.100 0.206 0.000 0.782 244 P CB 0.785 32.586 31.700 0.169 0.000 1.337 245 Y N -1.178 119.380 120.300 0.430 0.000 2.330 245 Y HA 0.485 5.035 4.550 -0.000 0.000 0.341 245 Y C 1.676 177.781 175.900 0.341 0.000 1.278 245 Y CA 0.979 59.302 58.100 0.371 0.000 1.453 245 Y CB -0.295 38.270 38.460 0.175 0.000 1.342 245 Y HN 0.482 nan 8.280 nan 0.000 0.590 246 G N 0.486 109.569 108.800 0.471 0.000 3.251 246 G HA2 0.736 4.696 3.960 0.000 0.000 0.248 246 G HA3 0.736 4.696 3.960 0.000 0.000 0.248 246 G C -1.426 173.583 174.900 0.182 0.000 1.320 246 G CA -1.151 44.132 45.100 0.305 0.000 0.982 246 G HN 0.425 nan 8.290 nan 0.000 0.575 247 K N -0.764 119.709 120.400 0.121 0.000 2.477 247 K HA 0.518 4.838 4.320 0.000 0.000 0.255 247 K C -1.264 175.369 176.600 0.054 0.000 0.952 247 K CA -0.785 55.551 56.287 0.081 0.000 0.826 247 K CB 2.973 35.530 32.500 0.096 0.000 1.331 247 K HN 0.225 nan 8.250 nan 0.000 0.437 248 V N 2.634 122.569 119.914 0.035 0.000 2.508 248 V HA 0.009 4.129 4.120 0.000 0.000 0.281 248 V C 1.005 177.117 176.094 0.031 0.000 1.041 248 V CA -0.000 62.309 62.300 0.017 0.000 1.016 248 V CB 0.953 32.773 31.823 -0.006 0.000 0.984 248 V HN 0.759 nan 8.190 nan 0.000 0.478 249 V N 1.622 121.554 119.914 0.031 0.000 3.604 249 V HA 0.785 4.905 4.120 0.000 0.000 0.277 249 V C 0.488 176.608 176.094 0.043 0.000 1.399 249 V CA 0.563 62.914 62.300 0.086 0.000 1.034 249 V CB 0.174 32.118 31.823 0.202 0.000 0.824 249 V HN 0.919 nan 8.190 nan 0.000 0.439 250 A N 0.272 123.034 122.820 -0.096 0.000 2.589 250 A HA 0.720 5.040 4.320 0.000 0.000 0.296 250 A C -2.120 175.232 177.584 -0.387 0.000 1.062 250 A CA -0.094 51.782 52.037 -0.267 0.000 0.686 250 A CB 1.976 20.731 19.000 -0.408 0.000 1.282 250 A HN 0.208 nan 8.150 nan 0.000 0.404 251 D N 0.935 121.096 120.400 -0.398 0.000 2.473 251 D HA 0.446 5.086 4.640 0.000 0.000 0.253 251 D C -0.645 175.481 176.300 -0.290 0.000 1.233 251 D CA -0.197 53.634 54.000 -0.282 0.000 0.908 251 D CB 0.623 41.352 40.800 -0.118 0.000 1.170 251 D HN 0.368 nan 8.370 nan 0.000 0.558 252 Y N 2.358 122.663 120.300 0.009 0.000 2.529 252 Y HA 0.174 4.724 4.550 0.000 0.000 0.290 252 Y C 1.773 177.677 175.900 0.006 0.000 1.177 252 Y CA 0.267 58.372 58.100 0.007 0.000 1.305 252 Y CB 0.156 38.617 38.460 0.002 0.000 1.047 252 Y HN 0.413 nan 8.280 nan 0.000 0.522 253 L N -1.314 119.964 121.223 0.091 0.000 2.513 253 L HA 0.301 4.641 4.340 0.000 0.000 0.222 253 L C 1.317 178.207 176.870 0.033 0.000 1.096 253 L CA -0.049 54.828 54.840 0.062 0.000 0.857 253 L CB -0.138 41.949 42.059 0.047 0.000 1.026 253 L HN 0.119 nan 8.230 nan 0.000 0.469 254 A N 0.000 122.828 122.820 0.013 0.000 2.254 254 A HA 0.000 4.320 4.320 0.000 0.000 0.244 254 A CA 0.000 52.039 52.037 0.004 0.000 0.836 254 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 254 A HN 0.000 nan 8.150 nan 0.000 0.486