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 2dht_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLYKEPEDGE KIKFDKGKWI VPNKPVILYI EGDGIGPEIT NAAIKVINKA DATA SEQUENCE VERAYGSSRE IKWLEVYAGE KAEKLVNDRF PKETQEMLLK YRVVLKGPLE DATA SEQUENCE TPXXXXXXSV NVAIRLMLDL YANIRPVKYI EGLESPLKHP EKVDMIIFRE DATA SEQUENCE NTDDLYRGIE YPFNSEEAKK IRDFLRKELK VEIEDDTGIG IKVMSKYKTQ DATA SEQUENCE RITRLAIQYA IEHKRKKVTI MHKGNVMKYT EGAFREWAYE VALKEYRDFI DATA SEQUENCE VTEEEINQGK PDQGKIILND RIADNMFQQI IIRPEEYDII LAPNVNGDYI DATA SEQUENCE SDAAGALIGN IGMLGGANIG DEGGMFEAIH GTAPKYAGKN VANPTGIIKA DATA SEQUENCE GELMLRWMGW NEAADLIEKA INMAIRDKKV TQDIARFMGV KALGTKEYAD DATA SEQUENCE ELIKIMDTI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.217 176.300 -0.139 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.074 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.031 0.000 1.302 2 L N 0.620 121.668 121.223 -0.293 0.000 2.068 2 L HA 0.244 4.339 4.340 -0.409 0.000 0.204 2 L C 0.101 176.639 176.870 -0.553 0.000 1.076 2 L CA 1.193 55.733 54.840 -0.498 0.000 0.753 2 L CB 0.104 41.638 42.059 -0.874 0.000 0.910 2 L HN 0.761 nan 8.230 nan 0.000 0.439 3 Y N -0.749 119.523 120.300 -0.047 0.000 2.488 3 Y HA 0.369 4.674 4.550 -0.409 0.000 0.325 3 Y C -0.073 175.811 175.900 -0.028 0.000 1.204 3 Y CA -1.022 57.034 58.100 -0.073 0.000 1.229 3 Y CB 0.859 39.247 38.460 -0.121 0.000 1.274 3 Y HN -0.205 nan 8.280 nan 0.000 0.493 4 K N 1.682 122.164 120.400 0.137 0.000 2.626 4 K HA 0.240 4.315 4.320 -0.409 0.000 0.223 4 K C -1.260 175.382 176.600 0.070 0.000 0.992 4 K CA -0.531 55.806 56.287 0.084 0.000 1.024 4 K CB 1.269 33.805 32.500 0.060 0.000 1.225 4 K HN 0.642 nan 8.250 nan 0.000 0.498 5 E N 3.851 124.095 120.200 0.075 0.000 2.502 5 E HA -0.033 4.071 4.350 -0.409 0.000 0.261 5 E C -1.934 174.679 176.600 0.022 0.000 0.974 5 E CA -1.127 55.294 56.400 0.036 0.000 0.936 5 E CB 0.057 29.830 29.700 0.122 0.000 0.926 5 E HN 0.295 nan 8.360 nan 0.000 0.459 6 P HA -0.054 nan 4.420 nan 0.000 0.269 6 P C -0.300 177.012 177.300 0.020 0.000 1.263 6 P CA 0.168 63.268 63.100 0.001 0.000 0.813 6 P CB 0.503 32.189 31.700 -0.023 0.000 0.868 7 E N 1.284 121.503 120.200 0.032 0.000 2.472 7 E HA -0.180 3.925 4.350 -0.409 0.000 0.200 7 E C 0.581 177.200 176.600 0.032 0.000 1.046 7 E CA 0.613 57.035 56.400 0.036 0.000 0.871 7 E CB -0.214 29.507 29.700 0.034 0.000 0.806 7 E HN 0.239 nan 8.360 nan 0.000 0.533 8 D N 0.458 120.874 120.400 0.027 0.000 2.424 8 D HA 0.178 4.572 4.640 -0.409 0.000 0.220 8 D C 0.117 176.430 176.300 0.021 0.000 1.150 8 D CA 0.022 54.038 54.000 0.026 0.000 0.831 8 D CB 0.288 41.106 40.800 0.029 0.000 0.981 8 D HN 0.244 nan 8.370 nan 0.000 0.500 9 G N -0.467 108.345 108.800 0.019 0.000 2.601 9 G HA2 0.609 4.324 3.960 -0.409 0.000 0.317 9 G HA3 0.609 4.324 3.960 -0.409 0.000 0.317 9 G C -1.052 173.872 174.900 0.041 0.000 1.246 9 G CA -0.549 44.556 45.100 0.009 0.000 1.012 9 G HN 0.120 nan 8.290 nan 0.000 0.494 10 E N -0.529 119.699 120.200 0.047 0.000 2.343 10 E HA 0.221 4.326 4.350 -0.409 0.000 0.286 10 E C -0.412 176.234 176.600 0.076 0.000 0.915 10 E CA -0.752 55.686 56.400 0.064 0.000 0.784 10 E CB 1.294 31.010 29.700 0.027 0.000 1.251 10 E HN 0.658 nan 8.360 nan 0.000 0.407 11 K N 4.152 124.623 120.400 0.118 0.000 2.527 11 K HA 0.086 4.161 4.320 -0.409 0.000 0.278 11 K C -0.076 176.484 176.600 -0.066 0.000 0.981 11 K CA 0.056 56.396 56.287 0.088 0.000 1.009 11 K CB 0.502 32.978 32.500 -0.041 0.000 0.895 11 K HN 0.366 nan 8.250 nan 0.000 0.493 12 I N 2.262 122.743 120.570 -0.150 0.000 2.696 12 I HA 0.037 3.961 4.170 -0.409 0.000 0.284 12 I C 0.476 176.235 176.117 -0.597 0.000 1.129 12 I CA -0.078 60.998 61.300 -0.373 0.000 1.410 12 I CB 0.795 38.496 38.000 -0.497 0.000 1.399 12 I HN 0.641 nan 8.210 nan 0.000 0.579 13 K N 4.519 124.491 120.400 -0.713 0.000 2.306 13 K HA 0.712 4.787 4.320 -0.409 0.000 0.236 13 K C -1.514 174.451 176.600 -1.060 0.000 1.013 13 K CA -0.616 55.260 56.287 -0.686 0.000 0.857 13 K CB 1.883 34.228 32.500 -0.258 0.000 1.214 13 K HN 0.222 nan 8.250 nan 0.000 0.449 14 F N 0.165 120.063 119.950 -0.087 0.000 2.569 14 F HA 0.278 4.560 4.527 -0.408 0.000 0.312 14 F C -0.637 175.179 175.800 0.027 0.000 1.109 14 F CA -0.921 57.066 58.000 -0.022 0.000 0.919 14 F CB 1.906 40.884 39.000 -0.036 0.000 1.211 14 F HN 0.361 nan 8.300 nan 0.000 0.446 15 D N 2.965 123.506 120.400 0.236 0.000 2.575 15 D HA 0.228 4.622 4.640 -0.409 0.000 0.250 15 D C -0.499 175.909 176.300 0.180 0.000 1.279 15 D CA -0.516 53.581 54.000 0.162 0.000 0.925 15 D CB 1.086 41.948 40.800 0.104 0.000 1.261 15 D HN 0.649 nan 8.370 nan 0.000 0.567 16 K N 2.423 122.921 120.400 0.164 0.000 3.020 16 K HA -0.213 3.861 4.320 -0.409 0.000 0.266 16 K C 0.930 177.663 176.600 0.221 0.000 1.067 16 K CA 0.924 57.307 56.287 0.159 0.000 0.780 16 K CB -1.511 31.061 32.500 0.120 0.000 1.220 16 K HN 0.842 nan 8.250 nan 0.000 0.483 17 G N -0.036 108.938 108.800 0.291 0.000 2.155 17 G HA2 -0.415 3.300 3.960 -0.409 0.000 0.257 17 G HA3 -0.415 3.300 3.960 -0.409 0.000 0.257 17 G C 0.833 176.019 174.900 0.476 0.000 0.983 17 G CA 0.653 46.000 45.100 0.411 0.000 0.676 17 G HN 0.313 nan 8.290 nan 0.000 0.528 18 K N -0.379 120.236 120.400 0.359 0.000 2.209 18 K HA -0.113 3.961 4.320 -0.409 0.000 0.204 18 K C 0.877 177.741 176.600 0.439 0.000 1.048 18 K CA 1.070 57.538 56.287 0.301 0.000 0.940 18 K CB -0.236 32.376 32.500 0.186 0.000 0.729 18 K HN 0.987 nan 8.250 nan 0.000 0.451 19 W N 1.389 122.820 121.300 0.220 0.000 3.349 19 W HA -0.218 4.197 4.660 -0.409 0.000 0.446 19 W C -1.065 175.443 176.519 -0.018 0.000 1.804 19 W CA 0.113 57.530 57.345 0.120 0.000 0.522 19 W CB -1.534 28.104 29.460 0.298 0.000 2.872 19 W HN 0.145 nan 8.180 nan 0.000 0.543 20 I N 2.878 123.447 120.570 -0.003 0.000 2.312 20 I HA 0.565 4.490 4.170 -0.409 0.000 0.290 20 I C 0.064 176.152 176.117 -0.048 0.000 1.008 20 I CA -1.012 60.299 61.300 0.018 0.000 1.226 20 I CB 1.023 39.013 38.000 -0.018 0.000 1.371 20 I HN -0.091 nan 8.210 nan 0.000 0.468 21 V N 7.803 127.773 119.914 0.095 0.000 2.394 21 V HA 0.456 4.331 4.120 -0.409 0.000 0.282 21 V C -1.480 174.703 176.094 0.148 0.000 1.031 21 V CA -1.173 61.191 62.300 0.106 0.000 0.881 21 V CB 1.072 33.031 31.823 0.227 0.000 0.982 21 V HN 0.759 nan 8.190 nan 0.000 0.451 22 P HA 0.286 nan 4.420 nan 0.000 0.277 22 P C 0.298 177.705 177.300 0.179 0.000 1.271 22 P CA -0.527 62.625 63.100 0.086 0.000 0.795 22 P CB 1.011 32.729 31.700 0.031 0.000 1.101 23 N N -0.121 118.632 118.700 0.088 0.000 2.331 23 N HA -0.055 4.440 4.740 -0.409 0.000 0.180 23 N C 0.297 175.892 175.510 0.142 0.000 1.019 23 N CA 1.106 54.187 53.050 0.052 0.000 0.881 23 N CB 0.140 38.601 38.487 -0.043 0.000 0.972 23 N HN 0.440 nan 8.380 nan 0.000 0.435 24 K N 1.246 121.715 120.400 0.115 0.000 2.877 24 K HA 0.266 4.341 4.320 -0.409 0.000 0.176 24 K C -2.642 173.982 176.600 0.041 0.000 1.075 24 K CA -1.354 54.988 56.287 0.092 0.000 0.939 24 K CB 1.972 34.501 32.500 0.049 0.000 1.237 24 K HN 0.059 nan 8.250 nan 0.000 0.607 25 P HA 0.059 nan 4.420 nan 0.000 0.275 25 P C 0.029 177.225 177.300 -0.173 0.000 1.227 25 P CA -0.297 62.755 63.100 -0.080 0.000 0.781 25 P CB 1.285 32.894 31.700 -0.152 0.000 0.906 26 V N 5.516 125.338 119.914 -0.155 0.000 2.461 26 V HA 0.262 4.136 4.120 -0.409 0.000 0.275 26 V C 0.749 176.664 176.094 -0.299 0.000 1.047 26 V CA -0.119 62.014 62.300 -0.278 0.000 0.955 26 V CB 0.407 31.973 31.823 -0.429 0.000 0.988 26 V HN 0.413 nan 8.190 nan 0.000 0.471 27 I N 5.490 125.826 120.570 -0.389 0.000 2.545 27 I HA 0.378 4.303 4.170 -0.409 0.000 0.292 27 I C -0.790 175.246 176.117 -0.134 0.000 1.040 27 I CA -0.766 60.344 61.300 -0.316 0.000 1.068 27 I CB 2.054 39.698 38.000 -0.594 0.000 1.251 27 I HN 0.347 nan 8.210 nan 0.000 0.424 28 L N 6.295 127.517 121.223 -0.003 0.000 2.439 28 L HA 0.458 4.553 4.340 -0.409 0.000 0.259 28 L C -0.722 176.337 176.870 0.315 0.000 1.129 28 L CA -0.274 54.603 54.840 0.062 0.000 0.803 28 L CB 0.656 42.712 42.059 -0.004 0.000 1.161 28 L HN 0.506 nan 8.230 nan 0.000 0.462 29 Y N -0.435 119.935 120.300 0.117 0.000 2.474 29 Y HA 0.712 5.016 4.550 -0.409 0.000 0.326 29 Y C -1.509 174.442 175.900 0.085 0.000 1.160 29 Y CA -1.415 56.784 58.100 0.164 0.000 1.056 29 Y CB 0.605 39.228 38.460 0.272 0.000 1.330 29 Y HN 0.371 nan 8.280 nan 0.000 0.447 30 I N 4.506 125.195 120.570 0.198 0.000 2.389 30 I HA 0.328 4.253 4.170 -0.409 0.000 0.288 30 I C 0.785 177.038 176.117 0.226 0.000 0.999 30 I CA -0.450 60.921 61.300 0.119 0.000 1.129 30 I CB 1.938 40.006 38.000 0.114 0.000 1.288 30 I HN 0.866 nan 8.210 nan 0.000 0.444 31 E N 4.228 124.567 120.200 0.232 0.000 2.070 31 E HA -0.039 4.066 4.350 -0.409 0.000 0.197 31 E C 1.030 177.725 176.600 0.157 0.000 1.004 31 E CA 1.155 57.693 56.400 0.230 0.000 0.805 31 E CB 0.000 29.824 29.700 0.206 0.000 0.744 31 E HN 0.926 nan 8.360 nan 0.000 0.451 32 G N 0.913 109.794 108.800 0.134 0.000 2.707 32 G HA2 -0.152 3.562 3.960 -0.409 0.000 0.686 32 G HA3 -0.152 3.562 3.960 -0.409 0.000 0.686 32 G C -1.066 173.888 174.900 0.089 0.000 1.315 32 G CA -0.335 44.827 45.100 0.103 0.000 0.832 32 G HN 0.087 nan 8.290 nan 0.000 0.573 33 D N 0.299 120.742 120.400 0.073 0.000 2.423 33 D HA 0.595 4.990 4.640 -0.409 0.000 0.255 33 D C 1.557 177.897 176.300 0.066 0.000 1.174 33 D CA 1.187 55.223 54.000 0.061 0.000 1.008 33 D CB 0.628 41.455 40.800 0.046 0.000 1.101 33 D HN 1.791 nan 8.370 nan 0.000 0.516 34 G N 0.673 109.505 108.800 0.052 0.000 2.620 34 G HA2 -0.358 3.356 3.960 -0.409 0.000 0.315 34 G HA3 -0.358 3.356 3.960 -0.409 0.000 0.315 34 G C 1.129 176.068 174.900 0.066 0.000 1.179 34 G CA 0.868 46.000 45.100 0.053 0.000 0.971 34 G HN 0.657 nan 8.290 nan 0.000 0.544 35 I N 0.380 121.002 120.570 0.086 0.000 3.226 35 I HA 0.351 4.276 4.170 -0.409 0.000 0.277 35 I C 2.609 178.783 176.117 0.096 0.000 1.243 35 I CA 1.335 62.688 61.300 0.088 0.000 1.459 35 I CB -0.935 37.117 38.000 0.087 0.000 1.093 35 I HN 0.651 nan 8.210 nan 0.000 0.453 36 G N 3.041 111.908 108.800 0.112 0.000 2.649 36 G HA2 -0.251 3.464 3.960 -0.409 0.000 0.220 36 G HA3 -0.251 3.464 3.960 -0.409 0.000 0.220 36 G C -0.351 174.607 174.900 0.097 0.000 1.189 36 G CA 1.604 46.772 45.100 0.113 0.000 0.777 36 G HN 0.361 nan 8.290 nan 0.000 0.602 37 P HA -0.103 nan 4.420 nan 0.000 0.217 37 P C 1.670 179.006 177.300 0.059 0.000 1.151 37 P CA 1.756 64.906 63.100 0.085 0.000 0.849 37 P CB -0.059 31.686 31.700 0.073 0.000 0.787 38 E N -0.652 119.580 120.200 0.054 0.000 2.051 38 E HA -0.086 4.019 4.350 -0.409 0.000 0.189 38 E C 2.130 178.751 176.600 0.034 0.000 0.979 38 E CA 1.013 57.437 56.400 0.039 0.000 0.803 38 E CB -0.602 29.123 29.700 0.042 0.000 0.761 38 E HN 0.345 nan 8.360 nan 0.000 0.451 39 I N -0.458 120.145 120.570 0.055 0.000 2.439 39 I HA -0.119 3.806 4.170 -0.409 0.000 0.251 39 I C 2.125 178.258 176.117 0.027 0.000 1.139 39 I CA 1.120 62.458 61.300 0.062 0.000 1.438 39 I CB -0.531 37.536 38.000 0.113 0.000 1.085 39 I HN -0.110 nan 8.210 nan 0.000 0.427 40 T N 1.434 116.001 114.554 0.021 0.000 2.770 40 T HA -0.105 4.000 4.350 -0.409 0.000 0.263 40 T C 1.678 176.282 174.700 -0.161 0.000 1.039 40 T CA 2.130 64.206 62.100 -0.039 0.000 1.142 40 T CB -0.530 68.355 68.868 0.028 0.000 0.868 40 T HN 0.468 nan 8.240 nan 0.000 0.435 41 N N 0.727 119.355 118.700 -0.120 0.000 2.309 41 N HA 0.018 4.512 4.740 -0.409 0.000 0.182 41 N C 1.958 177.360 175.510 -0.180 0.000 1.018 41 N CA 0.764 53.702 53.050 -0.187 0.000 0.876 41 N CB -0.081 38.355 38.487 -0.084 0.000 0.972 41 N HN 0.343 nan 8.380 nan 0.000 0.434 42 A N 0.732 123.489 122.820 -0.106 0.000 1.929 42 A HA 0.113 4.188 4.320 -0.409 0.000 0.216 42 A C 2.260 179.776 177.584 -0.113 0.000 1.176 42 A CA 1.365 53.353 52.037 -0.082 0.000 0.628 42 A CB -0.654 18.335 19.000 -0.017 0.000 0.816 42 A HN 0.317 nan 8.150 nan 0.000 0.444 43 A N 0.193 122.940 122.820 -0.122 0.000 1.877 43 A HA -0.076 3.999 4.320 -0.409 0.000 0.216 43 A C 2.054 179.505 177.584 -0.222 0.000 1.186 43 A CA 1.487 53.449 52.037 -0.125 0.000 0.620 43 A CB -0.649 18.295 19.000 -0.092 0.000 0.822 43 A HN 0.462 nan 8.150 nan 0.000 0.443 44 I N -0.599 119.715 120.570 -0.426 0.000 2.423 44 I HA -0.261 3.664 4.170 -0.409 0.000 0.254 44 I C 2.495 178.363 176.117 -0.414 0.000 1.151 44 I CA 1.773 62.641 61.300 -0.721 0.000 1.421 44 I CB -0.145 37.122 38.000 -1.222 0.000 1.079 44 I HN 0.407 nan 8.210 nan 0.000 0.431 45 K N 0.752 120.992 120.400 -0.267 0.000 2.116 45 K HA -0.105 3.969 4.320 -0.409 0.000 0.203 45 K C 2.066 178.609 176.600 -0.095 0.000 1.052 45 K CA 1.328 57.521 56.287 -0.158 0.000 0.952 45 K CB 0.167 32.590 32.500 -0.129 0.000 0.729 45 K HN 0.302 nan 8.250 nan 0.000 0.446 46 V N -0.538 119.318 119.914 -0.095 0.000 2.591 46 V HA -0.103 3.772 4.120 -0.409 0.000 0.249 46 V C 2.065 178.149 176.094 -0.017 0.000 1.053 46 V CA 1.026 63.286 62.300 -0.066 0.000 1.068 46 V CB -0.511 31.259 31.823 -0.088 0.000 0.689 46 V HN 0.261 nan 8.190 nan 0.000 0.462 47 I N 2.340 122.914 120.570 0.007 0.000 2.252 47 I HA -0.106 3.819 4.170 -0.409 0.000 0.245 47 I C 2.200 178.411 176.117 0.156 0.000 1.102 47 I CA 1.523 62.885 61.300 0.103 0.000 1.385 47 I CB -1.007 37.109 38.000 0.192 0.000 1.064 47 I HN 0.269 nan 8.210 nan 0.000 0.414 48 N N 1.020 119.808 118.700 0.148 0.000 2.104 48 N HA -0.206 4.289 4.740 -0.409 0.000 0.190 48 N C 1.888 177.463 175.510 0.108 0.000 1.024 48 N CA 1.039 54.196 53.050 0.179 0.000 0.853 48 N CB -0.423 38.148 38.487 0.141 0.000 1.008 48 N HN 0.323 nan 8.380 nan 0.000 0.424 49 K N 1.288 121.717 120.400 0.047 0.000 2.097 49 K HA 0.094 4.169 4.320 -0.409 0.000 0.205 49 K C 1.702 178.305 176.600 0.005 0.000 1.050 49 K CA 0.787 57.083 56.287 0.015 0.000 0.938 49 K CB -0.317 32.175 32.500 -0.014 0.000 0.718 49 K HN 0.116 nan 8.250 nan 0.000 0.442 50 A N 0.421 123.251 122.820 0.017 0.000 2.019 50 A HA -0.082 3.993 4.320 -0.409 0.000 0.219 50 A C 2.325 179.894 177.584 -0.025 0.000 1.164 50 A CA 1.372 53.406 52.037 -0.005 0.000 0.644 50 A CB -0.287 18.730 19.000 0.028 0.000 0.805 50 A HN 0.106 nan 8.150 nan 0.000 0.449 51 V N -0.481 119.479 119.914 0.076 0.000 2.446 51 V HA -0.158 3.717 4.120 -0.409 0.000 0.244 51 V C 2.419 178.533 176.094 0.034 0.000 1.039 51 V CA 1.922 64.306 62.300 0.141 0.000 1.045 51 V CB -0.448 31.593 31.823 0.363 0.000 0.681 51 V HN 0.754 nan 8.190 nan 0.000 0.459 52 E N -0.017 120.211 120.200 0.046 0.000 2.208 52 E HA -0.193 3.912 4.350 -0.409 0.000 0.193 52 E C 2.377 178.954 176.600 -0.038 0.000 0.988 52 E CA 0.531 56.945 56.400 0.024 0.000 0.828 52 E CB 0.053 29.776 29.700 0.038 0.000 0.763 52 E HN 0.239 nan 8.360 nan 0.000 0.478 53 R N -0.138 120.317 120.500 -0.075 0.000 2.200 53 R HA 0.066 4.161 4.340 -0.409 0.000 0.208 53 R C 1.584 177.786 176.300 -0.164 0.000 1.033 53 R CA 1.028 57.072 56.100 -0.093 0.000 1.000 53 R CB 0.078 30.332 30.300 -0.077 0.000 0.906 53 R HN 0.207 nan 8.270 nan 0.000 0.462 54 A N -1.104 121.527 122.820 -0.314 0.000 2.014 54 A HA 0.042 4.117 4.320 -0.409 0.000 0.210 54 A C 0.775 178.017 177.584 -0.569 0.000 1.188 54 A CA 0.417 52.127 52.037 -0.545 0.000 0.731 54 A CB 0.114 18.573 19.000 -0.901 0.000 0.858 54 A HN 0.288 nan 8.150 nan 0.000 0.464 55 Y N -0.969 119.282 120.300 -0.082 0.000 2.432 55 Y HA 0.407 4.712 4.550 -0.409 0.000 0.252 55 Y C 1.407 177.255 175.900 -0.086 0.000 1.097 55 Y CA -0.864 57.161 58.100 -0.124 0.000 1.250 55 Y CB -0.437 37.885 38.460 -0.229 0.000 1.245 55 Y HN 0.283 nan 8.280 nan 0.000 0.522 56 G N 2.151 110.977 108.800 0.044 0.000 2.222 56 G HA2 -0.134 3.581 3.960 -0.409 0.000 0.234 56 G HA3 -0.134 3.581 3.960 -0.409 0.000 0.234 56 G C 0.834 175.756 174.900 0.037 0.000 0.698 56 G CA 1.197 46.314 45.100 0.028 0.000 1.094 56 G HN 1.110 nan 8.290 nan 0.000 0.316 57 S N -1.381 114.348 115.700 0.047 0.000 3.002 57 S HA -0.374 3.851 4.470 -0.409 0.000 0.289 57 S C 2.230 176.842 174.600 0.018 0.000 1.309 57 S CA 2.457 60.680 58.200 0.038 0.000 1.195 57 S CB -1.954 61.263 63.200 0.028 0.000 1.433 57 S HN 2.598 nan 8.310 nan 0.000 0.711 58 S N 0.400 116.105 115.700 0.008 0.000 2.522 58 S HA 0.318 4.543 4.470 -0.409 0.000 0.227 58 S C 0.662 175.204 174.600 -0.096 0.000 0.986 58 S CA 0.100 58.277 58.200 -0.040 0.000 0.929 58 S CB -0.153 63.017 63.200 -0.050 0.000 0.769 58 S HN 0.797 nan 8.310 nan 0.000 0.529 59 R N 0.039 120.494 120.500 -0.074 0.000 2.668 59 R HA 0.625 4.720 4.340 -0.409 0.000 0.272 59 R C -1.632 174.709 176.300 0.068 0.000 1.019 59 R CA -0.482 55.539 56.100 -0.132 0.000 0.894 59 R CB 1.932 31.874 30.300 -0.596 0.000 1.228 59 R HN 0.400 nan 8.270 nan 0.000 0.460 60 E N 3.151 123.455 120.200 0.173 0.000 2.481 60 E HA 0.166 4.271 4.350 -0.409 0.000 0.301 60 E C -1.298 175.420 176.600 0.196 0.000 0.948 60 E CA -0.494 56.034 56.400 0.213 0.000 0.804 60 E CB 1.364 31.145 29.700 0.135 0.000 1.265 60 E HN 0.483 nan 8.360 nan 0.000 0.406 61 I N 4.263 124.925 120.570 0.154 0.000 2.471 61 I HA 0.140 4.064 4.170 -0.409 0.000 0.286 61 I C 0.292 176.279 176.117 -0.216 0.000 1.079 61 I CA -0.127 61.074 61.300 -0.166 0.000 1.398 61 I CB 0.576 38.288 38.000 -0.479 0.000 1.403 61 I HN 0.215 nan 8.210 nan 0.000 0.530 62 K N 6.881 127.139 120.400 -0.235 0.000 2.257 62 K HA 0.192 4.266 4.320 -0.409 0.000 0.270 62 K C -1.056 175.429 176.600 -0.193 0.000 1.098 62 K CA -0.416 55.804 56.287 -0.111 0.000 0.943 62 K CB 0.488 32.946 32.500 -0.069 0.000 1.316 62 K HN 0.386 nan 8.250 nan 0.000 0.447 63 W N 3.122 124.435 121.300 0.020 0.000 2.158 63 W HA 0.168 4.582 4.660 -0.409 0.000 0.339 63 W C 0.494 177.051 176.519 0.063 0.000 1.294 63 W CA -0.392 56.999 57.345 0.076 0.000 1.231 63 W CB 0.470 30.002 29.460 0.119 0.000 1.143 63 W HN 0.208 nan 8.180 nan 0.000 0.571 64 L N 3.567 124.943 121.223 0.256 0.000 2.441 64 L HA 0.320 4.415 4.340 -0.409 0.000 0.270 64 L C -0.682 176.055 176.870 -0.221 0.000 0.973 64 L CA -0.635 54.192 54.840 -0.021 0.000 0.842 64 L CB 1.547 43.457 42.059 -0.249 0.000 1.239 64 L HN 0.558 nan 8.230 nan 0.000 0.406 65 E N 4.675 124.623 120.200 -0.420 0.000 2.194 65 E HA 0.467 4.572 4.350 -0.409 0.000 0.284 65 E C -1.006 175.114 176.600 -0.800 0.000 1.035 65 E CA -0.494 55.340 56.400 -0.943 0.000 0.836 65 E CB 1.509 30.733 29.700 -0.792 0.000 1.070 65 E HN 0.517 nan 8.360 nan 0.000 0.401 66 V N 2.208 121.641 119.914 -0.801 0.000 2.881 66 V HA 0.546 4.421 4.120 -0.409 0.000 0.316 66 V C -1.179 174.670 176.094 -0.407 0.000 1.070 66 V CA -0.836 60.897 62.300 -0.947 0.000 0.976 66 V CB 1.037 32.377 31.823 -0.806 0.000 1.038 66 V HN 0.504 nan 8.190 nan 0.000 0.446 67 Y N 1.226 121.602 120.300 0.128 0.000 2.420 67 Y HA 0.928 5.232 4.550 -0.409 0.000 0.334 67 Y C 0.452 176.439 175.900 0.145 0.000 1.094 67 Y CA -0.477 57.703 58.100 0.133 0.000 1.126 67 Y CB 1.695 40.253 38.460 0.162 0.000 1.217 67 Y HN 1.210 nan 8.280 nan 0.000 0.462 68 A N 0.854 123.864 122.820 0.316 0.000 2.605 68 A HA 0.763 4.838 4.320 -0.409 0.000 0.294 68 A C -0.023 177.677 177.584 0.193 0.000 1.062 68 A CA -0.179 52.035 52.037 0.295 0.000 0.682 68 A CB 0.928 20.125 19.000 0.328 0.000 1.278 68 A HN 1.693 nan 8.150 nan 0.000 0.410 69 G N 0.939 109.834 108.800 0.159 0.000 2.584 69 G HA2 -0.081 3.633 3.960 -0.409 0.000 0.229 69 G HA3 -0.081 3.633 3.960 -0.409 0.000 0.229 69 G C 0.743 175.688 174.900 0.076 0.000 1.320 69 G CA 1.070 46.226 45.100 0.093 0.000 0.891 69 G HN 2.109 nan 8.290 nan 0.000 0.573 70 E N 0.433 120.663 120.200 0.049 0.000 2.331 70 E HA -0.176 3.928 4.350 -0.409 0.000 0.199 70 E C 2.080 178.688 176.600 0.013 0.000 1.008 70 E CA 1.604 58.021 56.400 0.029 0.000 0.843 70 E CB -0.091 29.620 29.700 0.020 0.000 0.761 70 E HN 0.615 nan 8.360 nan 0.000 0.507 71 K N 0.663 121.074 120.400 0.018 0.000 2.076 71 K HA -0.009 4.065 4.320 -0.409 0.000 0.204 71 K C 2.185 178.738 176.600 -0.079 0.000 1.051 71 K CA 0.961 57.223 56.287 -0.042 0.000 0.949 71 K CB -0.129 32.350 32.500 -0.035 0.000 0.726 71 K HN 0.184 nan 8.250 nan 0.000 0.443 72 A N 1.098 123.929 122.820 0.018 0.000 1.969 72 A HA -0.148 3.926 4.320 -0.409 0.000 0.218 72 A C 1.796 179.393 177.584 0.023 0.000 1.169 72 A CA 1.451 53.520 52.037 0.053 0.000 0.635 72 A CB -0.340 18.762 19.000 0.170 0.000 0.810 72 A HN 0.420 nan 8.150 nan 0.000 0.445 73 E N -0.211 120.005 120.200 0.025 0.000 2.072 73 E HA -0.101 4.004 4.350 -0.409 0.000 0.190 73 E C 1.307 177.901 176.600 -0.009 0.000 0.982 73 E CA 1.001 57.411 56.400 0.016 0.000 0.803 73 E CB -0.065 29.649 29.700 0.023 0.000 0.755 73 E HN 0.509 nan 8.360 nan 0.000 0.453 74 K N 0.160 120.545 120.400 -0.025 0.000 2.591 74 K HA -0.003 4.072 4.320 -0.409 0.000 0.197 74 K C 0.867 177.430 176.600 -0.062 0.000 1.026 74 K CA 0.086 56.351 56.287 -0.037 0.000 1.127 74 K CB 0.435 32.913 32.500 -0.037 0.000 0.871 74 K HN 0.018 nan 8.250 nan 0.000 0.507 75 L N -2.137 119.043 121.223 -0.073 0.000 2.885 75 L HA 0.088 4.182 4.340 -0.409 0.000 0.263 75 L C 0.624 177.456 176.870 -0.064 0.000 1.033 75 L CA 0.521 55.302 54.840 -0.098 0.000 1.051 75 L CB 1.378 43.314 42.059 -0.204 0.000 1.860 75 L HN -0.167 nan 8.230 nan 0.000 0.544 76 V N -0.228 119.663 119.914 -0.038 0.000 3.398 76 V HA 0.306 4.181 4.120 -0.409 0.000 0.298 76 V C 0.825 176.919 176.094 -0.001 0.000 1.496 76 V CA 0.587 62.879 62.300 -0.014 0.000 1.044 76 V CB 0.151 31.978 31.823 0.006 0.000 0.880 76 V HN 0.579 nan 8.190 nan 0.000 0.443 77 N N 1.318 120.018 118.700 -0.000 0.000 2.753 77 N HA -0.209 4.286 4.740 -0.409 0.000 0.251 77 N C -0.405 175.119 175.510 0.024 0.000 1.097 77 N CA 1.291 54.346 53.050 0.008 0.000 0.786 77 N CB -0.681 37.807 38.487 0.003 0.000 1.137 77 N HN 0.635 nan 8.380 nan 0.000 0.566 78 D N -0.377 120.046 120.400 0.038 0.000 2.620 78 D HA 0.229 4.624 4.640 -0.409 0.000 0.252 78 D C 1.146 177.505 176.300 0.099 0.000 1.207 78 D CA -0.575 53.462 54.000 0.061 0.000 0.884 78 D CB 0.763 41.593 40.800 0.050 0.000 1.262 78 D HN 0.260 nan 8.370 nan 0.000 0.552 79 R N 3.133 123.701 120.500 0.114 0.000 2.341 79 R HA -0.060 4.035 4.340 -0.409 0.000 0.213 79 R C -0.131 176.335 176.300 0.276 0.000 1.082 79 R CA 0.402 56.590 56.100 0.147 0.000 1.017 79 R CB -0.511 29.851 30.300 0.103 0.000 0.860 79 R HN 0.372 nan 8.270 nan 0.000 0.473 80 F N 2.296 122.277 119.950 0.052 0.000 3.098 80 F HA 0.363 4.645 4.527 -0.408 0.000 0.403 80 F C -2.733 173.105 175.800 0.062 0.000 1.195 80 F CA -3.204 54.831 58.000 0.058 0.000 1.220 80 F CB 1.145 40.167 39.000 0.037 0.000 2.443 80 F HN -0.126 nan 8.300 nan 0.000 0.632 81 P HA -0.016 nan 4.420 nan 0.000 0.264 81 P C 0.431 177.613 177.300 -0.197 0.000 1.183 81 P CA 0.066 63.115 63.100 -0.084 0.000 0.763 81 P CB 1.055 32.770 31.700 0.025 0.000 0.807 82 K N 3.217 123.540 120.400 -0.128 0.000 2.089 82 K HA -0.200 3.874 4.320 -0.409 0.000 0.210 82 K C 1.732 178.279 176.600 -0.088 0.000 1.048 82 K CA 1.749 57.964 56.287 -0.120 0.000 0.926 82 K CB -0.403 32.061 32.500 -0.061 0.000 0.714 82 K HN 0.580 nan 8.250 nan 0.000 0.448 83 E N 0.098 120.284 120.200 -0.023 0.000 2.110 83 E HA -0.116 3.989 4.350 -0.409 0.000 0.193 83 E C 1.917 178.609 176.600 0.153 0.000 0.988 83 E CA 1.282 57.726 56.400 0.073 0.000 0.804 83 E CB -0.080 29.656 29.700 0.059 0.000 0.745 83 E HN 0.319 nan 8.360 nan 0.000 0.458 84 T N 1.295 115.900 114.554 0.086 0.000 2.746 84 T HA -0.171 3.934 4.350 -0.409 0.000 0.267 84 T C 1.838 176.423 174.700 -0.190 0.000 1.039 84 T CA 1.208 63.276 62.100 -0.053 0.000 1.142 84 T CB -0.115 68.680 68.868 -0.120 0.000 0.866 84 T HN 0.217 nan 8.240 nan 0.000 0.444 85 Q N 0.490 120.097 119.800 -0.322 0.000 2.079 85 Q HA -0.088 4.006 4.340 -0.409 0.000 0.200 85 Q C 2.432 178.377 176.000 -0.092 0.000 0.974 85 Q CA 0.901 56.554 55.803 -0.250 0.000 0.840 85 Q CB -0.090 28.469 28.738 -0.298 0.000 0.898 85 Q HN 0.360 nan 8.270 nan 0.000 0.430 86 E N 0.343 120.503 120.200 -0.066 0.000 2.153 86 E HA -0.128 3.977 4.350 -0.409 0.000 0.194 86 E C 1.853 178.443 176.600 -0.017 0.000 0.988 86 E CA 0.950 57.331 56.400 -0.031 0.000 0.811 86 E CB -0.052 29.642 29.700 -0.011 0.000 0.746 86 E HN 0.381 nan 8.360 nan 0.000 0.466 87 M N -0.240 119.363 119.600 0.003 0.000 2.319 87 M HA -0.002 4.232 4.480 -0.409 0.000 0.265 87 M C 2.286 178.630 176.300 0.073 0.000 1.068 87 M CA 0.727 56.065 55.300 0.064 0.000 1.118 87 M CB -0.583 31.990 32.600 -0.046 0.000 1.395 87 M HN 0.083 nan 8.290 nan 0.000 0.435 88 L N -0.516 120.715 121.223 0.013 0.000 2.095 88 L HA -0.121 3.974 4.340 -0.409 0.000 0.204 88 L C 2.196 179.076 176.870 0.017 0.000 1.080 88 L CA 0.750 55.612 54.840 0.036 0.000 0.759 88 L CB -0.441 41.652 42.059 0.056 0.000 0.914 88 L HN 0.210 nan 8.230 nan 0.000 0.439 89 L N -0.386 120.829 121.223 -0.013 0.000 2.291 89 L HA -0.142 3.952 4.340 -0.409 0.000 0.214 89 L C 2.505 179.330 176.870 -0.075 0.000 1.120 89 L CA 0.901 55.719 54.840 -0.036 0.000 0.799 89 L CB -0.310 41.729 42.059 -0.034 0.000 0.925 89 L HN 0.233 nan 8.230 nan 0.000 0.446 90 K N -0.408 119.920 120.400 -0.121 0.000 2.099 90 K HA -0.074 4.001 4.320 -0.409 0.000 0.203 90 K C 1.862 178.222 176.600 -0.400 0.000 1.047 90 K CA 0.951 57.062 56.287 -0.292 0.000 0.963 90 K CB 0.042 32.288 32.500 -0.424 0.000 0.759 90 K HN 0.146 nan 8.250 nan 0.000 0.451 91 Y N 0.284 120.568 120.300 -0.027 0.000 2.503 91 Y HA 0.199 4.504 4.550 -0.409 0.000 0.278 91 Y C 0.585 176.482 175.900 -0.005 0.000 1.111 91 Y CA -0.056 58.025 58.100 -0.031 0.000 1.270 91 Y CB 0.608 39.036 38.460 -0.054 0.000 1.063 91 Y HN -0.014 nan 8.280 nan 0.000 0.548 92 R N -0.323 120.243 120.500 0.110 0.000 4.023 92 R HA -0.169 3.926 4.340 -0.409 0.000 0.368 92 R C -0.650 175.708 176.300 0.097 0.000 1.187 92 R CA 1.041 57.181 56.100 0.068 0.000 1.089 92 R CB -2.748 27.583 30.300 0.052 0.000 1.574 92 R HN 0.246 nan 8.270 nan 0.000 0.564 93 V N -2.576 117.421 119.914 0.139 0.000 2.569 93 V HA 0.757 4.632 4.120 -0.409 0.000 0.301 93 V C -0.029 176.178 176.094 0.189 0.000 1.044 93 V CA -0.948 61.475 62.300 0.205 0.000 0.874 93 V CB 2.532 34.508 31.823 0.255 0.000 1.002 93 V HN -0.040 nan 8.190 nan 0.000 0.424 94 V N 4.434 124.482 119.914 0.223 0.000 2.709 94 V HA 0.656 4.530 4.120 -0.409 0.000 0.308 94 V C -0.588 175.694 176.094 0.313 0.000 1.062 94 V CA -0.689 61.744 62.300 0.221 0.000 0.901 94 V CB 1.817 33.724 31.823 0.140 0.000 1.003 94 V HN 0.944 nan 8.190 nan 0.000 0.425 95 L N 4.909 126.343 121.223 0.352 0.000 2.276 95 L HA 0.680 4.775 4.340 -0.409 0.000 0.286 95 L C -0.114 176.922 176.870 0.278 0.000 1.024 95 L CA -0.152 54.899 54.840 0.352 0.000 0.826 95 L CB 0.807 43.102 42.059 0.393 0.000 1.211 95 L HN 0.881 nan 8.230 nan 0.000 0.422 96 K N 3.742 124.253 120.400 0.185 0.000 2.345 96 K HA 0.840 4.915 4.320 -0.409 0.000 0.255 96 K C 0.119 176.774 176.600 0.091 0.000 0.934 96 K CA -0.670 55.702 56.287 0.142 0.000 0.801 96 K CB 1.542 34.099 32.500 0.095 0.000 1.137 96 K HN 0.565 nan 8.250 nan 0.000 0.424 97 G N 2.483 111.345 108.800 0.104 0.000 2.631 97 G HA2 0.216 3.931 3.960 -0.409 0.000 0.271 97 G HA3 0.216 3.931 3.960 -0.409 0.000 0.271 97 G C -2.178 172.744 174.900 0.036 0.000 1.302 97 G CA -1.229 43.913 45.100 0.070 0.000 1.002 97 G HN 0.596 nan 8.290 nan 0.000 0.519 98 P HA 0.280 nan 4.420 nan 0.000 0.275 98 P C -0.857 176.467 177.300 0.040 0.000 1.227 98 P CA 0.065 63.177 63.100 0.020 0.000 0.781 98 P CB 1.192 32.933 31.700 0.067 0.000 0.906 99 L N 1.774 123.008 121.223 0.017 0.000 2.409 99 L HA 0.377 4.472 4.340 -0.409 0.000 0.272 99 L C 0.811 177.684 176.870 0.005 0.000 0.980 99 L CA -1.010 53.840 54.840 0.018 0.000 0.826 99 L CB 2.072 44.135 42.059 0.006 0.000 1.268 99 L HN 0.313 nan 8.230 nan 0.000 0.407 100 E N 0.650 120.858 120.200 0.012 0.000 2.478 100 E HA 0.052 4.156 4.350 -0.409 0.000 0.262 100 E C -0.319 176.275 176.600 -0.011 0.000 1.243 100 E CA 0.627 57.030 56.400 0.005 0.000 1.039 100 E CB 0.559 30.265 29.700 0.009 0.000 0.983 100 E HN 0.487 nan 8.360 nan 0.000 0.479 101 T N 3.206 117.752 114.554 -0.013 0.000 3.532 101 T HA 0.250 4.355 4.350 -0.409 0.000 0.241 101 T C -1.963 172.726 174.700 -0.018 0.000 1.238 101 T CA -1.058 61.028 62.100 -0.024 0.000 1.405 101 T CB 0.024 68.874 68.868 -0.030 0.000 0.971 101 T HN 0.440 nan 8.240 nan 0.000 0.640 110 V N 3.283 123.051 119.914 -0.242 0.000 2.453 110 V HA -0.016 3.859 4.120 -0.409 0.000 0.247 110 V C 2.064 177.941 176.094 -0.362 0.000 1.048 110 V CA 2.361 64.404 62.300 -0.428 0.000 1.049 110 V CB -0.895 30.750 31.823 -0.296 0.000 0.672 110 V HN 0.492 nan 8.190 nan 0.000 0.457 111 N N 0.055 118.628 118.700 -0.211 0.000 2.188 111 N HA -0.119 4.375 4.740 -0.409 0.000 0.184 111 N C 1.642 177.057 175.510 -0.158 0.000 1.018 111 N CA 1.246 54.200 53.050 -0.160 0.000 0.858 111 N CB -0.382 38.034 38.487 -0.118 0.000 0.989 111 N HN 0.317 nan 8.380 nan 0.000 0.426 112 V N 0.843 120.665 119.914 -0.154 0.000 2.323 112 V HA -0.127 3.748 4.120 -0.409 0.000 0.244 112 V C 2.295 178.309 176.094 -0.133 0.000 1.041 112 V CA 1.668 63.894 62.300 -0.124 0.000 1.025 112 V CB -1.074 30.688 31.823 -0.102 0.000 0.656 112 V HN 0.308 nan 8.190 nan 0.000 0.451 113 A N 0.457 123.155 122.820 -0.202 0.000 1.873 113 A HA -0.246 3.828 4.320 -0.409 0.000 0.218 113 A C 2.193 179.703 177.584 -0.123 0.000 1.193 113 A CA 2.366 54.284 52.037 -0.198 0.000 0.629 113 A CB -0.689 18.043 19.000 -0.447 0.000 0.826 113 A HN 0.497 nan 8.150 nan 0.000 0.447 114 I N -1.256 119.204 120.570 -0.184 0.000 2.163 114 I HA -0.310 3.614 4.170 -0.409 0.000 0.243 114 I C 2.835 178.923 176.117 -0.047 0.000 1.085 114 I CA 1.786 63.060 61.300 -0.043 0.000 1.347 114 I CB -0.416 37.554 38.000 -0.051 0.000 1.044 114 I HN 0.311 nan 8.210 nan 0.000 0.408 115 R N 0.585 121.034 120.500 -0.085 0.000 2.083 115 R HA -0.169 3.926 4.340 -0.409 0.000 0.237 115 R C 2.369 178.640 176.300 -0.048 0.000 1.137 115 R CA 1.522 57.571 56.100 -0.084 0.000 0.951 115 R CB -0.380 29.863 30.300 -0.094 0.000 0.851 115 R HN 0.326 nan 8.270 nan 0.000 0.434 116 L N 0.650 121.853 121.223 -0.034 0.000 1.989 116 L HA -0.234 3.861 4.340 -0.409 0.000 0.211 116 L C 2.735 179.610 176.870 0.008 0.000 1.071 116 L CA 1.665 56.501 54.840 -0.007 0.000 0.749 116 L CB -0.511 41.544 42.059 -0.005 0.000 0.890 116 L HN 0.360 nan 8.230 nan 0.000 0.431 117 M N -1.411 118.202 119.600 0.022 0.000 2.358 117 M HA -0.158 4.077 4.480 -0.409 0.000 0.264 117 M C 1.701 178.008 176.300 0.011 0.000 1.064 117 M CA 1.830 57.151 55.300 0.035 0.000 1.093 117 M CB -0.279 32.371 32.600 0.083 0.000 1.401 117 M HN 0.189 nan 8.290 nan 0.000 0.440 118 L N 0.091 121.308 121.223 -0.009 0.000 2.616 118 L HA 0.139 4.233 4.340 -0.409 0.000 0.229 118 L C 0.075 176.915 176.870 -0.050 0.000 1.110 118 L CA 0.006 54.821 54.840 -0.043 0.000 0.884 118 L CB -0.066 41.958 42.059 -0.059 0.000 1.115 118 L HN 0.362 nan 8.230 nan 0.000 0.481 119 D N 1.152 121.541 120.400 -0.018 0.000 2.716 119 D HA -0.187 4.208 4.640 -0.409 0.000 0.239 119 D C -0.267 176.041 176.300 0.012 0.000 1.125 119 D CA 0.435 54.453 54.000 0.029 0.000 0.681 119 D CB -1.172 39.668 40.800 0.066 0.000 1.070 119 D HN 0.156 nan 8.370 nan 0.000 0.432 120 L N 1.500 122.672 121.223 -0.085 0.000 2.454 120 L HA 0.160 4.254 4.340 -0.409 0.000 0.284 120 L C 1.627 178.392 176.870 -0.175 0.000 1.139 120 L CA -0.579 54.127 54.840 -0.223 0.000 0.911 120 L CB -0.351 41.564 42.059 -0.240 0.000 1.262 120 L HN 0.223 nan 8.230 nan 0.000 0.453 121 Y N 1.395 121.655 120.300 -0.066 0.000 2.448 121 Y HA 0.446 4.751 4.550 -0.409 0.000 0.289 121 Y C 0.983 176.853 175.900 -0.050 0.000 1.114 121 Y CA -0.423 57.648 58.100 -0.048 0.000 1.235 121 Y CB -0.045 38.394 38.460 -0.035 0.000 1.045 121 Y HN 0.401 nan 8.280 nan 0.000 0.554 122 A N 2.189 124.773 122.820 -0.394 0.000 2.249 122 A HA 0.290 4.364 4.320 -0.409 0.000 0.314 122 A C -0.644 176.770 177.584 -0.284 0.000 1.290 122 A CA -0.719 51.209 52.037 -0.183 0.000 0.893 122 A CB 0.023 18.943 19.000 -0.133 0.000 1.165 122 A HN 0.439 nan 8.150 nan 0.000 0.530 123 N N 2.863 121.442 118.700 -0.203 0.000 2.422 123 N HA 0.394 4.888 4.740 -0.409 0.000 0.266 123 N C -1.324 173.983 175.510 -0.338 0.000 1.007 123 N CA -0.174 52.720 53.050 -0.261 0.000 0.941 123 N CB 0.595 38.981 38.487 -0.168 0.000 1.115 123 N HN 0.432 nan 8.380 nan 0.000 0.492 124 I N 3.747 124.047 120.570 -0.450 0.000 2.354 124 I HA 0.358 4.283 4.170 -0.409 0.000 0.292 124 I C 0.340 176.258 176.117 -0.332 0.000 0.989 124 I CA -0.433 60.540 61.300 -0.545 0.000 1.188 124 I CB 1.229 38.827 38.000 -0.671 0.000 1.342 124 I HN 0.188 nan 8.210 nan 0.000 0.457 125 R N 6.766 127.110 120.500 -0.260 0.000 2.415 125 R HA 0.360 4.455 4.340 -0.409 0.000 0.292 125 R C -2.740 173.501 176.300 -0.098 0.000 1.295 125 R CA -1.633 54.381 56.100 -0.143 0.000 1.137 125 R CB 1.293 31.533 30.300 -0.100 0.000 1.135 125 R HN 0.292 nan 8.270 nan 0.000 0.560 126 P HA 0.134 nan 4.420 nan 0.000 0.287 126 P C -0.400 176.908 177.300 0.012 0.000 1.294 126 P CA -0.315 62.769 63.100 -0.027 0.000 0.776 126 P CB 1.898 33.588 31.700 -0.017 0.000 0.889 127 V N 4.727 124.661 119.914 0.033 0.000 2.380 127 V HA 0.449 4.323 4.120 -0.409 0.000 0.286 127 V C -0.420 175.724 176.094 0.083 0.000 1.015 127 V CA -0.604 61.730 62.300 0.055 0.000 0.834 127 V CB 0.953 32.806 31.823 0.050 0.000 1.009 127 V HN 0.528 nan 8.190 nan 0.000 0.428 128 K N 5.255 125.713 120.400 0.096 0.000 2.328 128 K HA 0.513 4.587 4.320 -0.409 0.000 0.246 128 K C -1.416 175.286 176.600 0.170 0.000 0.955 128 K CA -0.782 55.579 56.287 0.124 0.000 0.817 128 K CB 1.887 34.449 32.500 0.102 0.000 1.208 128 K HN 0.604 nan 8.250 nan 0.000 0.432 129 Y N 4.200 124.528 120.300 0.046 0.000 2.346 129 Y HA 0.284 4.589 4.550 -0.409 0.000 0.330 129 Y C -0.247 175.678 175.900 0.043 0.000 1.178 129 Y CA -0.737 57.388 58.100 0.042 0.000 1.331 129 Y CB 0.507 38.993 38.460 0.043 0.000 1.253 129 Y HN 0.504 nan 8.280 nan 0.000 0.529 130 I N 2.084 122.360 120.570 -0.491 0.000 2.412 130 I HA 0.430 4.354 4.170 -0.409 0.000 0.296 130 I C 0.843 176.479 176.117 -0.801 0.000 0.987 130 I CA -0.767 60.276 61.300 -0.429 0.000 1.180 130 I CB 1.829 39.701 38.000 -0.214 0.000 1.340 130 I HN 0.586 nan 8.210 nan 0.000 0.455 131 E N 4.779 124.729 120.200 -0.415 0.000 2.242 131 E HA -0.242 3.863 4.350 -0.409 0.000 0.247 131 E C 1.592 178.034 176.600 -0.264 0.000 1.056 131 E CA 2.843 59.073 56.400 -0.282 0.000 0.999 131 E CB -0.484 29.154 29.700 -0.104 0.000 0.891 131 E HN 0.985 nan 8.360 nan 0.000 0.512 132 G N -0.569 108.134 108.800 -0.162 0.000 3.820 132 G HA2 0.346 4.060 3.960 -0.409 0.000 0.293 132 G HA3 0.346 4.060 3.960 -0.409 0.000 0.293 132 G C -0.158 174.734 174.900 -0.013 0.000 1.152 132 G CA -0.389 44.683 45.100 -0.047 0.000 0.921 132 G HN -0.004 nan 8.290 nan 0.000 0.544 133 L N 0.453 121.638 121.223 -0.062 0.000 2.399 133 L HA 0.323 4.418 4.340 -0.409 0.000 0.266 133 L C 0.480 177.445 176.870 0.158 0.000 1.114 133 L CA -0.808 54.057 54.840 0.042 0.000 0.804 133 L CB 1.138 43.205 42.059 0.013 0.000 1.146 133 L HN 0.169 nan 8.230 nan 0.000 0.451 134 E N 1.079 121.328 120.200 0.082 0.000 2.422 134 E HA 0.123 4.228 4.350 -0.409 0.000 0.260 134 E C -0.575 176.060 176.600 0.059 0.000 1.108 134 E CA 0.186 56.605 56.400 0.032 0.000 0.943 134 E CB 1.348 30.993 29.700 -0.091 0.000 0.961 134 E HN 0.424 nan 8.360 nan 0.000 0.443 135 S N 0.927 116.629 115.700 0.003 0.000 2.543 135 S HA 0.247 4.472 4.470 -0.409 0.000 0.273 135 S C -2.204 172.354 174.600 -0.070 0.000 1.152 135 S CA -1.115 57.071 58.200 -0.023 0.000 0.910 135 S CB 1.374 64.537 63.200 -0.062 0.000 1.105 135 S HN 0.233 nan 8.310 nan 0.000 0.465 136 P HA 0.051 nan 4.420 nan 0.000 0.222 136 P C 0.256 177.509 177.300 -0.079 0.000 1.147 136 P CA 0.364 63.422 63.100 -0.070 0.000 0.790 136 P CB -0.010 31.659 31.700 -0.052 0.000 0.780 137 L N 0.132 121.299 121.223 -0.094 0.000 2.439 137 L HA 0.178 4.273 4.340 -0.409 0.000 0.261 137 L C 1.957 178.726 176.870 -0.169 0.000 1.153 137 L CA 0.367 55.138 54.840 -0.115 0.000 0.808 137 L CB 0.190 42.179 42.059 -0.117 0.000 1.126 137 L HN -0.263 nan 8.230 nan 0.000 0.460 138 K N 0.406 120.672 120.400 -0.223 0.000 2.186 138 K HA 0.081 4.155 4.320 -0.409 0.000 0.202 138 K C -0.241 176.011 176.600 -0.580 0.000 1.052 138 K CA 0.797 56.845 56.287 -0.398 0.000 0.965 138 K CB 0.184 32.397 32.500 -0.478 0.000 0.746 138 K HN 0.467 nan 8.250 nan 0.000 0.457 139 H N 0.218 119.231 119.070 -0.096 0.000 2.448 139 H HA 0.154 4.465 4.556 -0.409 0.000 0.237 139 H C -2.118 173.101 175.328 -0.181 0.000 1.391 139 H CA -1.749 54.231 56.048 -0.114 0.000 1.477 139 H CB 1.176 30.898 29.762 -0.066 0.000 1.520 139 H HN 0.109 nan 8.280 nan 0.000 0.502 140 P HA 0.005 nan 4.420 nan 0.000 0.245 140 P C 0.278 177.268 177.300 -0.518 0.000 1.203 140 P CA 0.268 63.089 63.100 -0.466 0.000 0.792 140 P CB 0.500 31.731 31.700 -0.782 0.000 0.997 141 E N 0.467 120.463 120.200 -0.340 0.000 2.445 141 E HA -0.085 4.020 4.350 -0.409 0.000 0.204 141 E C 1.378 178.027 176.600 0.082 0.000 1.194 141 E CA 0.622 57.043 56.400 0.035 0.000 0.950 141 E CB -0.404 29.385 29.700 0.147 0.000 0.976 141 E HN 0.185 nan 8.360 nan 0.000 0.519 142 K N -0.624 119.794 120.400 0.030 0.000 2.538 142 K HA 0.142 4.217 4.320 -0.409 0.000 0.215 142 K C -0.418 176.219 176.600 0.063 0.000 1.345 142 K CA -0.041 56.275 56.287 0.048 0.000 0.985 142 K CB 1.021 33.532 32.500 0.018 0.000 1.116 142 K HN -0.007 nan 8.250 nan 0.000 0.582 143 V N 3.260 123.209 119.914 0.060 0.000 2.420 143 V HA 0.070 3.945 4.120 -0.409 0.000 0.274 143 V C -0.406 175.758 176.094 0.116 0.000 1.003 143 V CA 0.643 62.993 62.300 0.083 0.000 1.092 143 V CB 0.335 32.201 31.823 0.072 0.000 1.002 143 V HN 0.249 nan 8.190 nan 0.000 0.473 144 D N 6.023 126.487 120.400 0.106 0.000 2.714 144 D HA 0.360 4.755 4.640 -0.409 0.000 0.264 144 D C -0.434 175.930 176.300 0.107 0.000 1.231 144 D CA -0.420 53.644 54.000 0.107 0.000 0.802 144 D CB 0.575 41.435 40.800 0.101 0.000 1.319 144 D HN 0.549 nan 8.370 nan 0.000 0.528 145 M N 0.496 120.158 119.600 0.104 0.000 2.690 145 M HA 0.661 4.896 4.480 -0.409 0.000 0.302 145 M C -1.115 175.232 176.300 0.079 0.000 1.234 145 M CA -1.193 54.171 55.300 0.106 0.000 0.853 145 M CB 3.072 35.742 32.600 0.116 0.000 1.748 145 M HN 0.106 nan 8.290 nan 0.000 0.469 146 I N 2.105 122.725 120.570 0.083 0.000 2.548 146 I HA 0.512 4.436 4.170 -0.409 0.000 0.287 146 I C -1.874 174.286 176.117 0.072 0.000 1.103 146 I CA -0.895 60.430 61.300 0.043 0.000 1.049 146 I CB 1.582 39.595 38.000 0.022 0.000 1.232 146 I HN 0.827 nan 8.210 nan 0.000 0.429 147 I N 7.333 127.900 120.570 -0.005 0.000 2.365 147 I HA 0.265 4.190 4.170 -0.409 0.000 0.291 147 I C -0.905 175.187 176.117 -0.042 0.000 1.004 147 I CA -0.169 61.138 61.300 0.011 0.000 1.311 147 I CB 0.995 38.969 38.000 -0.043 0.000 1.401 147 I HN 0.451 nan 8.210 nan 0.000 0.491 148 F N 5.998 125.918 119.950 -0.049 0.000 2.347 148 F HA 0.437 4.718 4.527 -0.409 0.000 0.366 148 F C 0.427 176.221 175.800 -0.009 0.000 1.107 148 F CA -0.475 57.512 58.000 -0.023 0.000 1.058 148 F CB 0.855 39.861 39.000 0.010 0.000 1.236 148 F HN 0.366 nan 8.300 nan 0.000 0.456 149 R N 2.966 123.491 120.500 0.043 0.000 2.338 149 R HA 0.257 4.352 4.340 -0.409 0.000 0.317 149 R C -0.600 175.740 176.300 0.066 0.000 0.968 149 R CA -0.797 55.320 56.100 0.028 0.000 0.849 149 R CB 1.229 31.502 30.300 -0.046 0.000 1.128 149 R HN 0.496 nan 8.270 nan 0.000 0.448 150 E N 3.382 123.648 120.200 0.109 0.000 2.104 150 E HA -0.043 4.062 4.350 -0.409 0.000 0.278 150 E C -0.377 176.270 176.600 0.077 0.000 1.127 150 E CA 0.523 57.012 56.400 0.148 0.000 0.897 150 E CB 0.285 30.104 29.700 0.197 0.000 1.043 150 E HN 0.643 nan 8.360 nan 0.000 0.410 151 N N 3.388 122.131 118.700 0.072 0.000 2.421 151 N HA -0.033 4.461 4.740 -0.409 0.000 0.201 151 N C -0.607 174.941 175.510 0.062 0.000 1.198 151 N CA 0.331 53.405 53.050 0.040 0.000 0.838 151 N CB 0.230 38.710 38.487 -0.012 0.000 1.011 151 N HN 0.397 nan 8.380 nan 0.000 0.463 152 T N -1.494 113.106 114.554 0.077 0.000 3.901 152 T HA 0.081 4.185 4.350 -0.409 0.000 0.222 152 T C -1.050 173.693 174.700 0.072 0.000 0.853 152 T CA -0.577 61.570 62.100 0.078 0.000 1.576 152 T CB 0.075 68.985 68.868 0.070 0.000 0.787 152 T HN 0.049 nan 8.240 nan 0.000 0.612 153 D N 0.621 121.058 120.400 0.062 0.000 2.119 153 D HA 0.172 4.567 4.640 -0.409 0.000 0.311 153 D C 0.633 176.957 176.300 0.040 0.000 1.155 153 D CA 0.100 54.138 54.000 0.062 0.000 1.036 153 D CB 0.497 41.351 40.800 0.090 0.000 1.855 153 D HN 0.467 nan 8.370 nan 0.000 0.523 154 D N 0.442 120.819 120.400 -0.039 0.000 2.058 154 D HA 0.004 4.398 4.640 -0.409 0.000 0.258 154 D C 1.090 177.380 176.300 -0.018 0.000 1.192 154 D CA 0.108 54.056 54.000 -0.088 0.000 0.967 154 D CB 0.239 40.867 40.800 -0.287 0.000 1.217 154 D HN 0.170 nan 8.370 nan 0.000 0.515 155 L N -0.700 120.510 121.223 -0.022 0.000 2.855 155 L HA 0.202 4.296 4.340 -0.409 0.000 0.245 155 L C 0.878 177.890 176.870 0.237 0.000 1.276 155 L CA -0.071 54.819 54.840 0.083 0.000 1.118 155 L CB -0.722 41.385 42.059 0.079 0.000 1.444 155 L HN 0.306 nan 8.230 nan 0.000 0.440 156 Y N -0.342 119.951 120.300 -0.012 0.000 2.449 156 Y HA 0.221 4.525 4.550 -0.411 0.000 0.254 156 Y C 2.159 178.044 175.900 -0.025 0.000 1.140 156 Y CA -0.630 57.454 58.100 -0.027 0.000 1.272 156 Y CB 0.399 38.836 38.460 -0.039 0.000 1.114 156 Y HN 0.321 nan 8.280 nan 0.000 0.525 157 R N 0.161 120.742 120.500 0.136 0.000 2.159 157 R HA -0.119 3.975 4.340 -0.409 0.000 0.237 157 R C 1.671 177.984 176.300 0.022 0.000 1.131 157 R CA 1.300 57.439 56.100 0.066 0.000 0.982 157 R CB -0.284 30.048 30.300 0.053 0.000 0.868 157 R HN 0.493 nan 8.270 nan 0.000 0.453 158 G N 0.349 109.154 108.800 0.008 0.000 2.163 158 G HA2 -0.210 3.504 3.960 -0.409 0.000 0.213 158 G HA3 -0.210 3.504 3.960 -0.409 0.000 0.213 158 G C 0.198 175.029 174.900 -0.114 0.000 0.991 158 G CA -0.383 44.688 45.100 -0.048 0.000 0.653 158 G HN 0.219 nan 8.290 nan 0.000 0.518 159 I N 2.505 123.014 120.570 -0.102 0.000 2.352 159 I HA 0.353 4.278 4.170 -0.409 0.000 0.303 159 I C 0.658 176.587 176.117 -0.313 0.000 1.194 159 I CA 0.321 61.502 61.300 -0.197 0.000 1.518 159 I CB -0.248 37.711 38.000 -0.069 0.000 1.489 159 I HN 0.475 nan 8.210 nan 0.000 0.702 160 E N 4.527 124.403 120.200 -0.541 0.000 2.413 160 E HA 0.598 4.703 4.350 -0.409 0.000 0.277 160 E C -1.718 174.441 176.600 -0.735 0.000 0.958 160 E CA -0.939 55.184 56.400 -0.463 0.000 0.779 160 E CB 1.922 31.521 29.700 -0.168 0.000 1.278 160 E HN 0.141 nan 8.360 nan 0.000 0.456 161 Y N -0.332 119.996 120.300 0.046 0.000 2.504 161 Y HA 0.408 4.708 4.550 -0.416 0.000 0.344 161 Y C -2.469 173.466 175.900 0.057 0.000 1.023 161 Y CA -2.419 55.703 58.100 0.037 0.000 1.020 161 Y CB 1.877 40.352 38.460 0.025 0.000 1.282 161 Y HN 0.418 nan 8.280 nan 0.000 0.454 162 P HA 0.019 nan 4.420 nan 0.000 0.269 162 P C 0.765 178.143 177.300 0.130 0.000 1.209 162 P CA -0.126 63.069 63.100 0.158 0.000 0.776 162 P CB 0.670 32.409 31.700 0.066 0.000 0.876 163 F N 2.102 122.093 119.950 0.069 0.000 2.202 163 F HA -0.184 4.352 4.527 0.016 0.000 0.301 163 F C 1.186 177.013 175.800 0.045 0.000 1.082 163 F CA 1.281 59.316 58.000 0.058 0.000 1.313 163 F CB -1.180 37.846 39.000 0.044 0.000 1.024 163 F HN 0.181 nan 8.300 nan 0.000 0.495 164 N N 1.072 119.166 118.700 -1.010 0.000 2.320 164 N HA 0.059 4.553 4.740 -0.409 0.000 0.237 164 N C -0.344 174.967 175.510 -0.332 0.000 1.129 164 N CA 0.279 52.885 53.050 -0.740 0.000 0.854 164 N CB -0.407 37.459 38.487 -1.035 0.000 1.083 164 N HN 0.425 nan 8.380 nan 0.000 0.504 165 S N -0.328 115.254 115.700 -0.198 0.000 2.654 165 S HA 0.247 4.471 4.470 -0.409 0.000 0.283 165 S C 0.994 175.531 174.600 -0.105 0.000 1.180 165 S CA -0.724 57.407 58.200 -0.114 0.000 1.021 165 S CB 1.683 64.857 63.200 -0.045 0.000 1.018 165 S HN 0.345 nan 8.310 nan 0.000 0.532 166 E N 0.674 120.811 120.200 -0.105 0.000 2.216 166 E HA -0.115 3.990 4.350 -0.409 0.000 0.192 166 E C 1.043 177.556 176.600 -0.145 0.000 0.988 166 E CA 0.769 57.108 56.400 -0.101 0.000 0.834 166 E CB -0.360 29.290 29.700 -0.084 0.000 0.772 166 E HN 0.712 nan 8.360 nan 0.000 0.479 167 E N 1.843 121.899 120.200 -0.239 0.000 2.085 167 E HA -0.150 3.955 4.350 -0.409 0.000 0.194 167 E C 2.099 178.494 176.600 -0.342 0.000 0.994 167 E CA 1.678 57.814 56.400 -0.440 0.000 0.801 167 E CB -0.346 28.772 29.700 -0.969 0.000 0.743 167 E HN 0.431 nan 8.360 nan 0.000 0.453 168 A N 0.773 123.475 122.820 -0.195 0.000 1.933 168 A HA -0.249 3.826 4.320 -0.409 0.000 0.218 168 A C 2.082 179.665 177.584 -0.002 0.000 1.175 168 A CA 1.911 53.938 52.037 -0.017 0.000 0.628 168 A CB -0.433 18.608 19.000 0.069 0.000 0.814 168 A HN 0.137 nan 8.150 nan 0.000 0.444 169 K N -0.138 120.244 120.400 -0.030 0.000 2.057 169 K HA -0.117 3.957 4.320 -0.409 0.000 0.207 169 K C 2.087 178.689 176.600 0.004 0.000 1.049 169 K CA 1.473 57.757 56.287 -0.005 0.000 0.931 169 K CB -0.085 32.402 32.500 -0.021 0.000 0.714 169 K HN 0.255 nan 8.250 nan 0.000 0.440 170 K N 0.581 120.961 120.400 -0.034 0.000 2.032 170 K HA -0.137 3.938 4.320 -0.409 0.000 0.209 170 K C 2.084 178.710 176.600 0.043 0.000 1.048 170 K CA 1.825 58.101 56.287 -0.018 0.000 0.927 170 K CB -0.312 32.136 32.500 -0.086 0.000 0.712 170 K HN 0.274 nan 8.250 nan 0.000 0.441 171 I N 0.444 121.030 120.570 0.027 0.000 2.226 171 I HA -0.281 3.643 4.170 -0.409 0.000 0.245 171 I C 2.532 178.758 176.117 0.181 0.000 1.100 171 I CA 1.195 62.565 61.300 0.117 0.000 1.374 171 I CB -0.325 37.739 38.000 0.107 0.000 1.057 171 I HN 0.139 nan 8.210 nan 0.000 0.413 172 R N 0.720 121.291 120.500 0.119 0.000 2.081 172 R HA -0.170 3.925 4.340 -0.409 0.000 0.235 172 R C 1.925 178.284 176.300 0.098 0.000 1.131 172 R CA 1.670 57.833 56.100 0.105 0.000 0.960 172 R CB -0.347 30.002 30.300 0.081 0.000 0.856 172 R HN 0.368 nan 8.270 nan 0.000 0.436 173 D N 0.072 120.531 120.400 0.099 0.000 2.117 173 D HA -0.161 4.234 4.640 -0.409 0.000 0.198 173 D C 1.500 177.869 176.300 0.116 0.000 0.982 173 D CA 0.902 54.953 54.000 0.086 0.000 0.828 173 D CB -0.284 40.562 40.800 0.076 0.000 0.967 173 D HN 0.038 nan 8.370 nan 0.000 0.464 174 F N 1.712 121.668 119.950 0.010 0.000 2.010 174 F HA -0.198 4.081 4.527 -0.412 0.000 0.296 174 F C 2.194 178.006 175.800 0.020 0.000 1.146 174 F CA 1.432 59.440 58.000 0.014 0.000 1.181 174 F CB -0.698 38.312 39.000 0.015 0.000 0.965 174 F HN -0.123 nan 8.300 nan 0.000 0.480 175 L N 0.061 121.299 121.223 0.026 0.000 2.089 175 L HA -0.300 3.795 4.340 -0.409 0.000 0.213 175 L C 2.649 179.448 176.870 -0.117 0.000 1.079 175 L CA 1.788 56.575 54.840 -0.088 0.000 0.758 175 L CB -0.894 41.210 42.059 0.076 0.000 0.891 175 L HN 0.192 nan 8.230 nan 0.000 0.433 176 R N -0.005 120.463 120.500 -0.052 0.000 2.081 176 R HA -0.163 3.932 4.340 -0.409 0.000 0.235 176 R C 2.273 178.528 176.300 -0.074 0.000 1.131 176 R CA 1.430 57.504 56.100 -0.042 0.000 0.960 176 R CB -0.129 30.168 30.300 -0.005 0.000 0.856 176 R HN 0.308 nan 8.270 nan 0.000 0.436 177 K N -0.220 120.116 120.400 -0.108 0.000 2.370 177 K HA 0.015 4.090 4.320 -0.409 0.000 0.194 177 K C 1.189 177.687 176.600 -0.169 0.000 1.070 177 K CA 0.252 56.476 56.287 -0.105 0.000 0.998 177 K CB 0.697 33.161 32.500 -0.061 0.000 0.911 177 K HN -0.045 nan 8.250 nan 0.000 0.533 178 E N 0.156 120.160 120.200 -0.327 0.000 2.340 178 E HA 0.033 4.138 4.350 -0.409 0.000 0.194 178 E C 1.039 177.439 176.600 -0.333 0.000 0.996 178 E CA 0.434 56.585 56.400 -0.415 0.000 0.869 178 E CB 0.686 29.857 29.700 -0.881 0.000 0.835 178 E HN 0.175 nan 8.360 nan 0.000 0.493 179 L N -0.271 120.777 121.223 -0.292 0.000 3.086 179 L HA 0.237 4.331 4.340 -0.409 0.000 0.274 179 L C 0.239 177.053 176.870 -0.093 0.000 1.184 179 L CA 0.208 54.949 54.840 -0.165 0.000 1.002 179 L CB 0.083 42.057 42.059 -0.140 0.000 1.383 179 L HN 0.001 nan 8.230 nan 0.000 0.582 180 K N 0.535 120.879 120.400 -0.094 0.000 3.071 180 K HA -0.140 3.935 4.320 -0.409 0.000 0.265 180 K C -0.227 176.355 176.600 -0.030 0.000 1.060 180 K CA 0.181 56.437 56.287 -0.052 0.000 0.767 180 K CB -1.545 30.932 32.500 -0.039 0.000 1.241 180 K HN 0.041 nan 8.250 nan 0.000 0.486 181 V N 2.317 122.212 119.914 -0.031 0.000 2.398 181 V HA 0.158 4.032 4.120 -0.409 0.000 0.286 181 V C 0.445 176.543 176.094 0.007 0.000 1.026 181 V CA -0.586 61.713 62.300 -0.002 0.000 0.868 181 V CB 1.554 33.384 31.823 0.011 0.000 0.982 181 V HN 0.197 nan 8.190 nan 0.000 0.443 182 E N 6.530 126.739 120.200 0.015 0.000 2.133 182 E HA 0.553 4.658 4.350 -0.409 0.000 0.274 182 E C -1.145 175.474 176.600 0.031 0.000 0.930 182 E CA -0.455 55.958 56.400 0.020 0.000 0.770 182 E CB 2.199 31.908 29.700 0.015 0.000 1.104 182 E HN 0.558 nan 8.360 nan 0.000 0.403 183 I N 2.127 122.721 120.570 0.040 0.000 2.603 183 I HA 0.203 4.128 4.170 -0.409 0.000 0.300 183 I C 0.077 176.223 176.117 0.049 0.000 1.017 183 I CA -1.224 60.106 61.300 0.050 0.000 1.098 183 I CB 1.812 39.851 38.000 0.067 0.000 1.279 183 I HN 0.435 nan 8.210 nan 0.000 0.437 184 E N 3.060 123.289 120.200 0.048 0.000 2.369 184 E HA 0.072 4.177 4.350 -0.409 0.000 0.255 184 E C 0.025 176.666 176.600 0.068 0.000 1.172 184 E CA -0.372 56.057 56.400 0.048 0.000 0.932 184 E CB 0.721 30.443 29.700 0.036 0.000 1.040 184 E HN 0.393 nan 8.360 nan 0.000 0.454 185 D N 0.747 121.192 120.400 0.075 0.000 2.149 185 D HA -0.131 4.264 4.640 -0.409 0.000 0.201 185 D C 0.468 176.870 176.300 0.171 0.000 0.972 185 D CA 0.917 54.982 54.000 0.107 0.000 0.835 185 D CB -0.163 40.695 40.800 0.097 0.000 0.966 185 D HN 0.564 nan 8.370 nan 0.000 0.476 186 D N 1.608 122.085 120.400 0.129 0.000 2.490 186 D HA -0.067 4.327 4.640 -0.409 0.000 0.255 186 D C 0.018 176.339 176.300 0.035 0.000 1.248 186 D CA 0.081 54.137 54.000 0.094 0.000 0.887 186 D CB -0.802 39.975 40.800 -0.038 0.000 0.978 186 D HN 0.046 nan 8.370 nan 0.000 0.491 187 T N -3.257 111.384 114.554 0.145 0.000 2.824 187 T HA 0.603 4.708 4.350 -0.409 0.000 0.280 187 T C 0.492 175.314 174.700 0.204 0.000 0.995 187 T CA -0.874 61.299 62.100 0.122 0.000 1.009 187 T CB 2.076 71.003 68.868 0.098 0.000 0.955 187 T HN 0.091 nan 8.240 nan 0.000 0.452 188 G N 2.092 110.986 108.800 0.158 0.000 2.395 188 G HA2 0.625 4.340 3.960 -0.409 0.000 0.283 188 G HA3 0.625 4.340 3.960 -0.409 0.000 0.283 188 G C -0.663 174.325 174.900 0.145 0.000 1.178 188 G CA -0.950 44.263 45.100 0.187 0.000 0.837 188 G HN 0.884 nan 8.290 nan 0.000 0.518 189 I N 1.077 121.744 120.570 0.162 0.000 2.465 189 I HA 0.559 4.484 4.170 -0.409 0.000 0.291 189 I C 0.486 176.665 176.117 0.103 0.000 1.014 189 I CA -0.723 60.665 61.300 0.147 0.000 1.093 189 I CB 2.485 40.603 38.000 0.196 0.000 1.267 189 I HN 0.595 nan 8.210 nan 0.000 0.431 190 G N 5.759 114.604 108.800 0.077 0.000 2.524 190 G HA2 0.754 4.469 3.960 -0.409 0.000 0.310 190 G HA3 0.754 4.469 3.960 -0.409 0.000 0.310 190 G C -1.341 173.593 174.900 0.057 0.000 1.279 190 G CA -0.425 44.695 45.100 0.034 0.000 0.974 190 G HN 0.334 nan 8.290 nan 0.000 0.484 191 I N 1.430 122.023 120.570 0.039 0.000 2.359 191 I HA 0.293 4.217 4.170 -0.409 0.000 0.284 191 I C 0.442 176.596 176.117 0.063 0.000 1.018 191 I CA -0.558 60.782 61.300 0.066 0.000 1.173 191 I CB 1.651 39.695 38.000 0.074 0.000 1.326 191 I HN 0.288 nan 8.210 nan 0.000 0.462 192 K N 5.551 125.996 120.400 0.075 0.000 2.339 192 K HA 0.536 4.611 4.320 -0.409 0.000 0.286 192 K C -1.096 175.559 176.600 0.092 0.000 1.050 192 K CA -0.255 56.077 56.287 0.075 0.000 0.956 192 K CB 0.774 33.317 32.500 0.072 0.000 0.990 192 K HN 0.363 nan 8.250 nan 0.000 0.475 193 V N 5.664 125.633 119.914 0.091 0.000 2.487 193 V HA 0.345 4.220 4.120 -0.409 0.000 0.298 193 V C -0.582 175.595 176.094 0.138 0.000 1.028 193 V CA -0.895 61.472 62.300 0.112 0.000 0.860 193 V CB 1.489 33.366 31.823 0.090 0.000 0.991 193 V HN 0.808 nan 8.190 nan 0.000 0.427 194 M N 4.300 124.019 119.600 0.198 0.000 2.078 194 M HA 0.484 4.718 4.480 -0.409 0.000 0.320 194 M C -0.094 176.381 176.300 0.290 0.000 0.969 194 M CA 0.234 55.703 55.300 0.281 0.000 0.929 194 M CB 1.617 34.444 32.600 0.379 0.000 1.504 194 M HN 0.694 nan 8.290 nan 0.000 0.419 195 S N 3.411 119.211 115.700 0.167 0.000 2.537 195 S HA 0.291 4.516 4.470 -0.409 0.000 0.275 195 S C 0.985 175.418 174.600 -0.278 0.000 1.272 195 S CA -0.442 57.751 58.200 -0.012 0.000 1.050 195 S CB 0.794 63.997 63.200 0.005 0.000 0.961 195 S HN 0.914 nan 8.310 nan 0.000 0.496 196 K N 3.904 123.863 120.400 -0.734 0.000 2.007 196 K HA -0.134 3.940 4.320 -0.409 0.000 0.206 196 K C 1.736 177.966 176.600 -0.615 0.000 1.047 196 K CA 1.332 56.779 56.287 -1.399 0.000 0.937 196 K CB -0.469 31.102 32.500 -1.550 0.000 0.718 196 K HN 0.872 nan 8.250 nan 0.000 0.438 197 Y N 1.723 121.752 120.300 -0.451 0.000 2.128 197 Y HA -0.253 4.051 4.550 -0.409 0.000 0.284 197 Y C 1.953 177.707 175.900 -0.244 0.000 1.154 197 Y CA 1.947 59.871 58.100 -0.293 0.000 1.149 197 Y CB 0.109 38.438 38.460 -0.218 0.000 0.976 197 Y HN 0.023 nan 8.280 nan 0.000 0.505 198 K N -0.641 119.546 120.400 -0.354 0.000 2.097 198 K HA -0.137 3.938 4.320 -0.409 0.000 0.206 198 K C 1.996 178.434 176.600 -0.270 0.000 1.049 198 K CA 1.848 57.914 56.287 -0.368 0.000 0.933 198 K CB -0.275 32.154 32.500 -0.118 0.000 0.717 198 K HN 0.312 nan 8.250 nan 0.000 0.442 199 T N 1.476 115.904 114.554 -0.210 0.000 2.737 199 T HA -0.150 3.955 4.350 -0.409 0.000 0.265 199 T C 1.831 176.346 174.700 -0.309 0.000 1.038 199 T CA 1.223 63.168 62.100 -0.258 0.000 1.144 199 T CB -0.112 68.565 68.868 -0.319 0.000 0.866 199 T HN 0.298 nan 8.240 nan 0.000 0.434 200 Q N 0.721 120.342 119.800 -0.298 0.000 2.084 200 Q HA -0.128 3.967 4.340 -0.409 0.000 0.202 200 Q C 2.622 178.492 176.000 -0.217 0.000 0.978 200 Q CA 1.160 56.830 55.803 -0.221 0.000 0.844 200 Q CB -0.281 28.353 28.738 -0.174 0.000 0.898 200 Q HN 0.574 nan 8.270 nan 0.000 0.426 201 R N 0.895 121.176 120.500 -0.366 0.000 2.091 201 R HA -0.138 3.957 4.340 -0.409 0.000 0.238 201 R C 2.027 178.258 176.300 -0.116 0.000 1.136 201 R CA 1.621 57.497 56.100 -0.374 0.000 0.959 201 R CB -0.642 29.155 30.300 -0.839 0.000 0.856 201 R HN 0.295 nan 8.270 nan 0.000 0.437 202 I N 1.422 121.958 120.570 -0.057 0.000 2.546 202 I HA -0.139 3.786 4.170 -0.409 0.000 0.255 202 I C 1.208 177.356 176.117 0.052 0.000 1.163 202 I CA 1.246 62.639 61.300 0.154 0.000 1.457 202 I CB -0.000 38.135 38.000 0.225 0.000 1.092 202 I HN 0.263 nan 8.210 nan 0.000 0.434 203 T N 0.951 115.460 114.554 -0.074 0.000 2.821 203 T HA -0.113 3.992 4.350 -0.409 0.000 0.267 203 T C 1.915 176.487 174.700 -0.213 0.000 1.046 203 T CA 1.038 63.043 62.100 -0.157 0.000 1.139 203 T CB -0.161 68.592 68.868 -0.192 0.000 0.871 203 T HN 0.396 nan 8.240 nan 0.000 0.454 204 R N 0.493 120.911 120.500 -0.138 0.000 2.073 204 R HA 0.016 4.111 4.340 -0.409 0.000 0.234 204 R C 2.352 178.567 176.300 -0.141 0.000 1.134 204 R CA 0.888 56.892 56.100 -0.161 0.000 0.952 204 R CB -0.568 29.764 30.300 0.053 0.000 0.850 204 R HN 0.219 nan 8.270 nan 0.000 0.433 205 L N 0.814 122.060 121.223 0.037 0.000 2.042 205 L HA -0.178 3.917 4.340 -0.409 0.000 0.210 205 L C 2.439 179.241 176.870 -0.113 0.000 1.076 205 L CA 2.033 56.980 54.840 0.178 0.000 0.749 205 L CB -1.323 41.022 42.059 0.477 0.000 0.893 205 L HN 0.214 nan 8.230 nan 0.000 0.432 206 A N -0.131 122.373 122.820 -0.528 0.000 1.858 206 A HA -0.211 3.864 4.320 -0.409 0.000 0.216 206 A C 2.257 179.513 177.584 -0.545 0.000 1.190 206 A CA 1.828 53.204 52.037 -1.102 0.000 0.617 206 A CB -0.609 17.876 19.000 -0.858 0.000 0.827 206 A HN 0.409 nan 8.150 nan 0.000 0.443 207 I N -0.668 119.632 120.570 -0.450 0.000 2.179 207 I HA -0.315 3.610 4.170 -0.409 0.000 0.242 207 I C 2.839 178.750 176.117 -0.343 0.000 1.088 207 I CA 1.547 62.593 61.300 -0.423 0.000 1.357 207 I CB -0.561 37.021 38.000 -0.697 0.000 1.051 207 I HN 0.436 nan 8.210 nan 0.000 0.409 208 Q N -0.057 119.540 119.800 -0.338 0.000 2.014 208 Q HA -0.305 3.789 4.340 -0.409 0.000 0.207 208 Q C 2.276 178.211 176.000 -0.109 0.000 0.993 208 Q CA 2.472 58.177 55.803 -0.163 0.000 0.850 208 Q CB -0.492 28.226 28.738 -0.033 0.000 0.916 208 Q HN 0.519 nan 8.270 nan 0.000 0.417 209 Y N 0.570 120.769 120.300 -0.168 0.000 2.207 209 Y HA -0.294 4.011 4.550 -0.408 0.000 0.287 209 Y C 2.151 178.048 175.900 -0.004 0.000 1.156 209 Y CA 1.462 59.505 58.100 -0.096 0.000 1.182 209 Y CB -0.298 38.148 38.460 -0.023 0.000 0.979 209 Y HN 0.142 nan 8.280 nan 0.000 0.521 210 A N 0.117 122.959 122.820 0.036 0.000 1.933 210 A HA -0.148 3.927 4.320 -0.409 0.000 0.218 210 A C 2.220 179.776 177.584 -0.047 0.000 1.175 210 A CA 1.883 53.932 52.037 0.020 0.000 0.628 210 A CB -1.002 17.995 19.000 -0.004 0.000 0.814 210 A HN 0.576 nan 8.150 nan 0.000 0.444 211 I N -1.076 119.444 120.570 -0.084 0.000 2.439 211 I HA -0.157 3.768 4.170 -0.409 0.000 0.251 211 I C 2.438 178.476 176.117 -0.132 0.000 1.139 211 I CA 1.466 62.730 61.300 -0.060 0.000 1.438 211 I CB -0.203 37.738 38.000 -0.098 0.000 1.085 211 I HN 0.298 nan 8.210 nan 0.000 0.427 212 E N 0.376 120.420 120.200 -0.259 0.000 2.152 212 E HA -0.133 3.971 4.350 -0.409 0.000 0.192 212 E C 1.549 177.754 176.600 -0.657 0.000 0.983 212 E CA 1.162 57.290 56.400 -0.452 0.000 0.818 212 E CB 0.123 29.463 29.700 -0.599 0.000 0.758 212 E HN 0.491 nan 8.360 nan 0.000 0.467 213 H N -0.632 118.203 119.070 -0.392 0.000 2.528 213 H HA 0.177 4.488 4.556 -0.409 0.000 0.282 213 H C 0.011 175.247 175.328 -0.152 0.000 1.097 213 H CA -0.074 55.785 56.048 -0.314 0.000 1.121 213 H CB 0.520 29.968 29.762 -0.523 0.000 1.590 213 H HN -0.087 nan 8.280 nan 0.000 0.553 214 K N 2.284 122.653 120.400 -0.053 0.000 4.075 214 K HA -0.211 3.864 4.320 -0.409 0.000 0.278 214 K C -0.567 176.057 176.600 0.039 0.000 0.862 214 K CA 0.117 56.406 56.287 0.002 0.000 0.762 214 K CB -0.726 31.776 32.500 0.003 0.000 1.660 214 K HN 0.275 nan 8.250 nan 0.000 0.437 215 R N 1.461 121.993 120.500 0.053 0.000 2.532 215 R HA 0.244 4.339 4.340 -0.409 0.000 0.272 215 R C 1.302 177.642 176.300 0.067 0.000 1.032 215 R CA -0.111 56.040 56.100 0.084 0.000 1.089 215 R CB 0.811 31.191 30.300 0.134 0.000 1.098 215 R HN 0.545 nan 8.270 nan 0.000 0.526 216 K N 0.535 120.975 120.400 0.067 0.000 2.287 216 K HA 0.150 4.225 4.320 -0.409 0.000 0.199 216 K C 0.616 177.249 176.600 0.055 0.000 1.061 216 K CA 0.435 56.756 56.287 0.057 0.000 0.976 216 K CB 0.836 33.365 32.500 0.049 0.000 0.898 216 K HN 0.193 nan 8.250 nan 0.000 0.492 217 K N 1.376 121.812 120.400 0.061 0.000 2.259 217 K HA 0.370 4.444 4.320 -0.409 0.000 0.252 217 K C -1.562 175.072 176.600 0.057 0.000 0.936 217 K CA -0.683 55.640 56.287 0.060 0.000 0.810 217 K CB 2.365 34.904 32.500 0.064 0.000 1.143 217 K HN -0.138 nan 8.250 nan 0.000 0.427 218 V N 3.332 123.269 119.914 0.037 0.000 2.385 218 V HA 0.189 4.064 4.120 -0.409 0.000 0.277 218 V C -0.711 175.393 176.094 0.015 0.000 1.012 218 V CA -0.746 61.556 62.300 0.004 0.000 0.832 218 V CB 1.427 33.212 31.823 -0.063 0.000 1.028 218 V HN 0.835 nan 8.190 nan 0.000 0.436 219 T N 5.788 120.379 114.554 0.063 0.000 2.882 219 T HA 0.605 4.709 4.350 -0.409 0.000 0.287 219 T C 0.039 174.771 174.700 0.053 0.000 0.992 219 T CA -0.080 62.074 62.100 0.090 0.000 1.076 219 T CB 1.235 70.223 68.868 0.200 0.000 0.961 219 T HN 0.363 nan 8.240 nan 0.000 0.490 220 I N 3.474 124.085 120.570 0.068 0.000 2.307 220 I HA 0.305 4.230 4.170 -0.409 0.000 0.289 220 I C 0.334 176.551 176.117 0.168 0.000 1.021 220 I CA -0.492 60.871 61.300 0.106 0.000 1.224 220 I CB 1.083 39.123 38.000 0.066 0.000 1.376 220 I HN 0.483 nan 8.210 nan 0.000 0.470 221 M N 8.754 128.384 119.600 0.051 0.000 2.146 221 M HA 0.299 4.534 4.480 -0.409 0.000 0.352 221 M C -0.990 175.318 176.300 0.014 0.000 1.343 221 M CA 0.386 55.660 55.300 -0.043 0.000 1.115 221 M CB 0.111 32.607 32.600 -0.172 0.000 1.657 221 M HN 0.650 nan 8.290 nan 0.000 0.471 222 H N 3.278 122.302 119.070 -0.078 0.000 3.068 222 H HA 0.342 4.652 4.556 -0.409 0.000 0.342 222 H C -2.069 173.233 175.328 -0.043 0.000 1.284 222 H CA -1.021 54.984 56.048 -0.072 0.000 1.181 222 H CB 1.053 30.807 29.762 -0.014 0.000 1.898 222 H HN 0.685 nan 8.280 nan 0.000 0.540 223 K N 1.687 122.074 120.400 -0.022 0.000 3.109 223 K HA 0.316 4.391 4.320 -0.409 0.000 0.214 223 K C 1.061 177.697 176.600 0.060 0.000 1.196 223 K CA 0.180 56.438 56.287 -0.049 0.000 1.115 223 K CB -0.286 32.194 32.500 -0.034 0.000 1.103 223 K HN 0.827 nan 8.250 nan 0.000 0.467 224 G N 0.750 109.724 108.800 0.291 0.000 2.882 224 G HA2 -0.180 3.534 3.960 -0.409 0.000 0.206 224 G HA3 -0.180 3.534 3.960 -0.409 0.000 0.206 224 G C 0.927 175.872 174.900 0.076 0.000 1.155 224 G CA 0.320 45.546 45.100 0.209 0.000 0.800 224 G HN 0.566 nan 8.290 nan 0.000 0.524 225 N N -0.069 118.661 118.700 0.050 0.000 2.424 225 N HA -0.020 4.474 4.740 -0.409 0.000 0.178 225 N C 1.439 176.930 175.510 -0.031 0.000 1.060 225 N CA 0.849 53.902 53.050 0.004 0.000 0.901 225 N CB 0.106 38.593 38.487 0.000 0.000 0.979 225 N HN 0.204 nan 8.380 nan 0.000 0.451 226 V N 0.145 120.038 119.914 -0.035 0.000 3.013 226 V HA 0.282 4.157 4.120 -0.409 0.000 0.238 226 V C 0.990 177.041 176.094 -0.071 0.000 1.161 226 V CA 0.475 62.748 62.300 -0.045 0.000 1.170 226 V CB 0.052 31.859 31.823 -0.027 0.000 0.917 226 V HN 0.082 nan 8.190 nan 0.000 0.478 227 M N 0.696 120.257 119.600 -0.064 0.000 2.901 227 M HA 0.293 4.528 4.480 -0.409 0.000 0.294 227 M C 0.897 177.109 176.300 -0.146 0.000 1.255 227 M CA -0.088 55.164 55.300 -0.080 0.000 1.274 227 M CB 0.680 33.266 32.600 -0.023 0.000 1.173 227 M HN 0.078 nan 8.290 nan 0.000 0.525 228 K N 0.253 120.460 120.400 -0.322 0.000 2.063 228 K HA -0.151 3.924 4.320 -0.409 0.000 0.208 228 K C 0.643 176.949 176.600 -0.490 0.000 1.048 228 K CA 1.823 57.809 56.287 -0.503 0.000 0.928 228 K CB 0.016 32.012 32.500 -0.841 0.000 0.713 228 K HN 0.575 nan 8.250 nan 0.000 0.442 229 Y N -0.148 120.141 120.300 -0.018 0.000 2.457 229 Y HA 0.013 4.317 4.550 -0.410 0.000 0.263 229 Y C 2.055 177.952 175.900 -0.004 0.000 1.164 229 Y CA 0.338 58.419 58.100 -0.032 0.000 1.274 229 Y CB 0.260 38.727 38.460 0.011 0.000 1.097 229 Y HN 0.201 nan 8.280 nan 0.000 0.523 230 T N -3.872 110.731 114.554 0.082 0.000 3.311 230 T HA 0.051 4.156 4.350 -0.409 0.000 0.239 230 T C 1.469 176.233 174.700 0.107 0.000 0.976 230 T CA 0.097 62.272 62.100 0.125 0.000 1.283 230 T CB -0.154 68.780 68.868 0.110 0.000 1.113 230 T HN 0.028 nan 8.240 nan 0.000 0.392 231 E N 1.485 121.717 120.200 0.053 0.000 2.046 231 E HA 0.046 4.150 4.350 -0.409 0.000 0.190 231 E C 2.460 179.095 176.600 0.058 0.000 0.982 231 E CA 1.121 57.559 56.400 0.063 0.000 0.800 231 E CB -0.643 29.083 29.700 0.044 0.000 0.756 231 E HN 0.640 nan 8.360 nan 0.000 0.449 232 G N 1.689 110.475 108.800 -0.024 0.000 2.440 232 G HA2 -0.270 3.445 3.960 -0.409 0.000 0.218 232 G HA3 -0.270 3.445 3.960 -0.409 0.000 0.218 232 G C 1.758 176.539 174.900 -0.199 0.000 1.154 232 G CA 1.228 46.266 45.100 -0.102 0.000 0.767 232 G HN 0.351 nan 8.290 nan 0.000 0.552 233 A N 0.191 122.847 122.820 -0.274 0.000 1.933 233 A HA 0.085 4.160 4.320 -0.409 0.000 0.218 233 A C 2.160 179.301 177.584 -0.738 0.000 1.175 233 A CA 1.494 53.076 52.037 -0.760 0.000 0.628 233 A CB -0.515 17.942 19.000 -0.906 0.000 0.814 233 A HN 0.406 nan 8.150 nan 0.000 0.444 234 F N 0.360 120.155 119.950 -0.258 0.000 2.075 234 F HA -0.181 4.101 4.527 -0.408 0.000 0.297 234 F C 2.491 178.271 175.800 -0.032 0.000 1.113 234 F CA 2.127 60.161 58.000 0.056 0.000 1.218 234 F CB -0.141 38.902 39.000 0.072 0.000 0.984 234 F HN 0.137 nan 8.300 nan 0.000 0.472 235 R N 0.746 121.320 120.500 0.124 0.000 2.081 235 R HA -0.221 3.874 4.340 -0.409 0.000 0.235 235 R C 2.285 178.567 176.300 -0.031 0.000 1.131 235 R CA 2.021 58.093 56.100 -0.046 0.000 0.960 235 R CB -0.687 29.379 30.300 -0.390 0.000 0.856 235 R HN 0.512 nan 8.270 nan 0.000 0.436 236 E N -0.502 119.625 120.200 -0.122 0.000 2.031 236 E HA -0.204 3.901 4.350 -0.409 0.000 0.193 236 E C 1.816 178.416 176.600 -0.000 0.000 0.994 236 E CA 1.309 57.651 56.400 -0.096 0.000 0.800 236 E CB -0.178 29.347 29.700 -0.292 0.000 0.752 236 E HN 0.377 nan 8.360 nan 0.000 0.447 237 W N 0.383 121.658 121.300 -0.042 0.000 2.358 237 W HA -0.090 4.324 4.660 -0.410 0.000 0.303 237 W C 2.481 178.912 176.519 -0.148 0.000 1.208 237 W CA 0.974 58.264 57.345 -0.091 0.000 1.274 237 W CB -1.234 28.139 29.460 -0.145 0.000 1.138 237 W HN 0.245 nan 8.180 nan 0.000 0.515 238 A N -0.235 122.551 122.820 -0.055 0.000 1.892 238 A HA -0.263 3.812 4.320 -0.409 0.000 0.218 238 A C 1.894 179.416 177.584 -0.102 0.000 1.188 238 A CA 1.945 53.860 52.037 -0.204 0.000 0.631 238 A CB -1.535 17.263 19.000 -0.337 0.000 0.822 238 A HN 0.356 nan 8.150 nan 0.000 0.447 239 Y N -0.700 119.588 120.300 -0.019 0.000 2.145 239 Y HA -0.200 4.104 4.550 -0.409 0.000 0.286 239 Y C 2.590 178.512 175.900 0.036 0.000 1.145 239 Y CA 1.698 59.802 58.100 0.006 0.000 1.148 239 Y CB -0.148 38.309 38.460 -0.006 0.000 0.981 239 Y HN 0.514 nan 8.280 nan 0.000 0.507 240 E N -0.223 120.112 120.200 0.225 0.000 2.048 240 E HA -0.282 3.822 4.350 -0.409 0.000 0.202 240 E C 2.269 178.957 176.600 0.147 0.000 1.021 240 E CA 1.915 58.420 56.400 0.176 0.000 0.825 240 E CB -0.407 29.417 29.700 0.207 0.000 0.756 240 E HN 0.261 nan 8.360 nan 0.000 0.454 241 V N 0.241 120.229 119.914 0.124 0.000 2.667 241 V HA -0.098 3.777 4.120 -0.409 0.000 0.252 241 V C 2.022 178.219 176.094 0.170 0.000 1.065 241 V CA 1.709 64.079 62.300 0.117 0.000 1.083 241 V CB -0.180 31.684 31.823 0.068 0.000 0.692 241 V HN 0.464 nan 8.190 nan 0.000 0.468 242 A N -0.553 122.345 122.820 0.129 0.000 1.969 242 A HA -0.060 4.015 4.320 -0.409 0.000 0.218 242 A C 1.949 179.670 177.584 0.228 0.000 1.169 242 A CA 1.789 53.911 52.037 0.142 0.000 0.635 242 A CB -0.344 18.676 19.000 0.034 0.000 0.810 242 A HN 0.511 nan 8.150 nan 0.000 0.445 243 L N -0.885 120.454 121.223 0.193 0.000 2.253 243 L HA 0.140 4.235 4.340 -0.409 0.000 0.205 243 L C 2.211 179.162 176.870 0.136 0.000 1.078 243 L CA 1.623 56.564 54.840 0.169 0.000 0.805 243 L CB -0.361 41.786 42.059 0.147 0.000 0.963 243 L HN 0.380 nan 8.230 nan 0.000 0.459 244 K N -0.180 120.293 120.400 0.123 0.000 2.365 244 K HA -0.085 3.990 4.320 -0.409 0.000 0.199 244 K C 1.157 177.791 176.600 0.056 0.000 1.045 244 K CA 1.181 57.518 56.287 0.083 0.000 0.962 244 K CB 0.314 32.860 32.500 0.077 0.000 0.759 244 K HN 0.397 nan 8.250 nan 0.000 0.469 245 E N -1.589 118.658 120.200 0.078 0.000 2.500 245 E HA 0.033 4.137 4.350 -0.409 0.000 0.217 245 E C -0.363 176.037 176.600 -0.333 0.000 0.848 245 E CA 0.029 56.370 56.400 -0.099 0.000 1.217 245 E CB 0.620 30.264 29.700 -0.094 0.000 1.217 245 E HN 0.189 nan 8.360 nan 0.000 0.573 246 Y N 0.161 120.512 120.300 0.086 0.000 2.634 246 Y HA 0.283 4.588 4.550 -0.409 0.000 0.292 246 Y C 1.342 177.393 175.900 0.251 0.000 0.996 246 Y CA -0.620 57.574 58.100 0.156 0.000 1.165 246 Y CB 0.399 38.879 38.460 0.034 0.000 1.194 246 Y HN -0.129 nan 8.280 nan 0.000 0.585 247 R N 1.374 122.027 120.500 0.254 0.000 2.097 247 R HA -0.176 3.918 4.340 -0.409 0.000 0.236 247 R C 0.720 177.112 176.300 0.153 0.000 1.135 247 R CA 2.438 58.645 56.100 0.177 0.000 0.934 247 R CB -0.421 29.940 30.300 0.102 0.000 0.846 247 R HN 0.358 nan 8.270 nan 0.000 0.431 248 D N -1.033 119.433 120.400 0.110 0.000 2.392 248 D HA -0.077 4.318 4.640 -0.409 0.000 0.228 248 D C 0.624 176.737 176.300 -0.312 0.000 1.003 248 D CA 0.859 54.779 54.000 -0.133 0.000 0.917 248 D CB 0.017 40.637 40.800 -0.300 0.000 0.890 248 D HN 0.316 nan 8.370 nan 0.000 0.532 249 F N -0.235 119.764 119.950 0.081 0.000 2.712 249 F HA 0.303 4.585 4.527 -0.409 0.000 0.297 249 F C 0.978 176.821 175.800 0.072 0.000 1.114 249 F CA -0.455 57.595 58.000 0.083 0.000 1.305 249 F CB 0.304 39.382 39.000 0.130 0.000 1.086 249 F HN -0.126 nan 8.300 nan 0.000 0.599 250 I N -1.294 119.426 120.570 0.249 0.000 3.170 250 I HA 0.822 4.747 4.170 -0.409 0.000 0.312 250 I C -1.001 175.188 176.117 0.119 0.000 1.085 250 I CA -1.437 59.961 61.300 0.163 0.000 0.999 250 I CB 2.480 40.572 38.000 0.154 0.000 1.233 250 I HN -0.287 nan 8.210 nan 0.000 0.467 251 V N -0.653 119.324 119.914 0.105 0.000 2.655 251 V HA 0.494 4.368 4.120 -0.409 0.000 0.301 251 V C 0.054 176.213 176.094 0.108 0.000 1.082 251 V CA -0.264 62.090 62.300 0.089 0.000 0.899 251 V CB 0.594 32.454 31.823 0.062 0.000 1.014 251 V HN 1.015 nan 8.190 nan 0.000 0.429 252 T N -0.394 114.231 114.554 0.119 0.000 2.930 252 T HA 0.208 4.313 4.350 -0.409 0.000 0.306 252 T C 0.938 175.698 174.700 0.100 0.000 1.045 252 T CA 0.742 62.933 62.100 0.153 0.000 1.134 252 T CB 1.327 70.247 68.868 0.087 0.000 0.961 252 T HN 1.040 nan 8.240 nan 0.000 0.545 253 E N 0.928 121.201 120.200 0.121 0.000 2.171 253 E HA -0.263 3.841 4.350 -0.409 0.000 0.197 253 E C 1.822 178.451 176.600 0.048 0.000 0.997 253 E CA 1.216 57.665 56.400 0.083 0.000 0.810 253 E CB -0.021 29.739 29.700 0.100 0.000 0.738 253 E HN 0.822 nan 8.360 nan 0.000 0.467 254 E N 0.516 120.734 120.200 0.031 0.000 2.347 254 E HA -0.176 3.929 4.350 -0.409 0.000 0.196 254 E C 1.335 177.936 176.600 0.001 0.000 1.008 254 E CA 0.816 57.217 56.400 0.000 0.000 0.852 254 E CB 0.161 29.836 29.700 -0.041 0.000 0.783 254 E HN 0.451 nan 8.360 nan 0.000 0.505 255 E N 0.028 120.235 120.200 0.012 0.000 2.140 255 E HA -0.033 4.072 4.350 -0.409 0.000 0.191 255 E C 2.276 178.885 176.600 0.015 0.000 0.973 255 E CA 0.790 57.196 56.400 0.011 0.000 0.829 255 E CB -0.021 29.690 29.700 0.019 0.000 0.781 255 E HN 0.404 nan 8.360 nan 0.000 0.466 256 I N -0.989 119.594 120.570 0.022 0.000 2.617 256 I HA -0.013 3.912 4.170 -0.409 0.000 0.256 256 I C 1.519 177.645 176.117 0.014 0.000 1.167 256 I CA 0.846 62.158 61.300 0.019 0.000 1.469 256 I CB -0.098 37.917 38.000 0.024 0.000 1.098 256 I HN -0.135 nan 8.210 nan 0.000 0.436 257 N N 1.095 119.804 118.700 0.015 0.000 2.410 257 N HA 0.071 4.565 4.740 -0.409 0.000 0.231 257 N C 0.280 175.793 175.510 0.006 0.000 1.172 257 N CA -0.016 53.041 53.050 0.011 0.000 0.849 257 N CB 0.130 38.625 38.487 0.013 0.000 1.116 257 N HN 0.650 nan 8.380 nan 0.000 0.485 258 Q N -2.170 117.633 119.800 0.005 0.000 2.942 258 Q HA 0.401 4.496 4.340 -0.409 0.000 0.278 258 Q C 0.049 176.050 176.000 0.002 0.000 1.046 258 Q CA -0.246 55.559 55.803 0.002 0.000 0.578 258 Q CB -0.003 28.735 28.738 -0.000 0.000 4.423 258 Q HN 0.180 nan 8.270 nan 0.000 0.274 259 G N 0.663 109.463 108.800 0.001 0.000 3.735 259 G HA2 0.212 3.927 3.960 -0.409 0.000 0.283 259 G HA3 0.212 3.927 3.960 -0.409 0.000 0.283 259 G C -0.615 174.286 174.900 0.002 0.000 1.007 259 G CA -0.152 44.948 45.100 0.001 0.000 0.821 259 G HN 0.308 nan 8.290 nan 0.000 0.505 260 K N 0.365 120.767 120.400 0.003 0.000 3.207 260 K HA 0.328 4.403 4.320 -0.409 0.000 0.166 260 K C -2.407 174.198 176.600 0.008 0.000 1.079 260 K CA -1.227 55.062 56.287 0.004 0.000 0.818 260 K CB 1.989 34.492 32.500 0.005 0.000 0.967 260 K HN -0.013 nan 8.250 nan 0.000 0.594 261 P HA -0.191 nan 4.420 nan 0.000 0.206 261 P C -0.682 176.624 177.300 0.010 0.000 1.085 261 P CA 0.800 63.906 63.100 0.009 0.000 0.746 261 P CB -0.291 31.413 31.700 0.007 0.000 0.586 262 D N 0.281 120.685 120.400 0.007 0.000 3.218 262 D HA -0.161 4.234 4.640 -0.409 0.000 0.213 262 D C 0.223 176.529 176.300 0.009 0.000 1.192 262 D CA 0.269 54.272 54.000 0.005 0.000 0.940 262 D CB -1.339 39.461 40.800 -0.001 0.000 0.841 262 D HN 0.471 nan 8.370 nan 0.000 0.391 263 Q N 1.070 120.878 119.800 0.013 0.000 2.244 263 Q HA 0.211 4.305 4.340 -0.409 0.000 0.239 263 Q C 0.833 176.845 176.000 0.020 0.000 0.890 263 Q CA 0.261 56.077 55.803 0.020 0.000 0.964 263 Q CB -0.223 28.529 28.738 0.023 0.000 1.076 263 Q HN 0.475 nan 8.270 nan 0.000 0.447 264 G N 1.889 110.697 108.800 0.013 0.000 3.455 264 G HA2 0.219 3.934 3.960 -0.409 0.000 0.250 264 G HA3 0.219 3.934 3.960 -0.409 0.000 0.250 264 G C -0.162 174.747 174.900 0.015 0.000 1.071 264 G CA -0.225 44.881 45.100 0.011 0.000 1.812 264 G HN 0.495 nan 8.290 nan 0.000 0.643 265 K N -1.316 119.101 120.400 0.029 0.000 2.756 265 K HA 0.354 4.428 4.320 -0.409 0.000 0.286 265 K C -1.282 175.354 176.600 0.061 0.000 1.029 265 K CA -1.229 55.085 56.287 0.046 0.000 0.791 265 K CB 0.387 32.910 32.500 0.038 0.000 1.481 265 K HN -0.107 nan 8.250 nan 0.000 0.360 266 I N 1.749 122.371 120.570 0.086 0.000 2.618 266 I HA 0.100 4.025 4.170 -0.409 0.000 0.284 266 I C -0.009 176.150 176.117 0.071 0.000 1.146 266 I CA 0.316 61.662 61.300 0.076 0.000 1.425 266 I CB 0.022 38.070 38.000 0.080 0.000 1.383 266 I HN 0.335 nan 8.210 nan 0.000 0.562 267 I N 7.185 127.792 120.570 0.061 0.000 2.307 267 I HA 0.213 4.137 4.170 -0.409 0.000 0.289 267 I C -0.560 175.596 176.117 0.066 0.000 1.021 267 I CA -0.703 60.637 61.300 0.067 0.000 1.224 267 I CB 1.045 39.081 38.000 0.059 0.000 1.376 267 I HN 0.344 nan 8.210 nan 0.000 0.470 268 L N 9.381 130.656 121.223 0.086 0.000 2.255 268 L HA 0.467 4.562 4.340 -0.409 0.000 0.289 268 L C -0.298 176.659 176.870 0.145 0.000 1.046 268 L CA 0.179 55.057 54.840 0.063 0.000 0.816 268 L CB 0.058 42.141 42.059 0.040 0.000 1.197 268 L HN 0.680 nan 8.230 nan 0.000 0.427 269 N N 3.004 121.768 118.700 0.107 0.000 2.761 269 N HA 0.577 5.071 4.740 -0.409 0.000 0.283 269 N C -1.869 173.740 175.510 0.165 0.000 1.377 269 N CA -0.669 52.498 53.050 0.196 0.000 0.791 269 N CB 1.807 40.383 38.487 0.149 0.000 1.540 269 N HN 0.553 nan 8.380 nan 0.000 0.539 270 D N -1.221 119.325 120.400 0.243 0.000 2.596 270 D HA 0.488 4.883 4.640 -0.409 0.000 0.234 270 D C -0.923 175.523 176.300 0.244 0.000 1.181 270 D CA -0.521 53.642 54.000 0.272 0.000 0.856 270 D CB 2.395 43.429 40.800 0.389 0.000 1.498 270 D HN 0.377 nan 8.370 nan 0.000 0.446 271 R N 0.762 121.369 120.500 0.178 0.000 2.626 271 R HA 0.371 4.466 4.340 -0.409 0.000 0.274 271 R C -0.083 176.087 176.300 -0.217 0.000 1.031 271 R CA -0.754 55.368 56.100 0.037 0.000 0.898 271 R CB 1.915 32.272 30.300 0.094 0.000 1.222 271 R HN 0.649 nan 8.270 nan 0.000 0.455 272 I N -0.326 120.094 120.570 -0.250 0.000 2.815 272 I HA 0.050 3.975 4.170 -0.409 0.000 0.291 272 I C 1.357 177.333 176.117 -0.235 0.000 1.209 272 I CA 0.013 61.098 61.300 -0.358 0.000 1.431 272 I CB 0.627 38.520 38.000 -0.177 0.000 1.351 272 I HN 0.661 nan 8.210 nan 0.000 0.585 273 A N 3.421 126.097 122.820 -0.239 0.000 2.121 273 A HA -0.148 3.927 4.320 -0.409 0.000 0.218 273 A C 1.643 179.187 177.584 -0.068 0.000 1.154 273 A CA 1.420 53.360 52.037 -0.161 0.000 0.679 273 A CB -1.017 17.905 19.000 -0.130 0.000 0.795 273 A HN 0.999 nan 8.150 nan 0.000 0.458 274 D N 1.387 121.766 120.400 -0.035 0.000 2.078 274 D HA -0.239 4.156 4.640 -0.409 0.000 0.193 274 D C 1.355 177.690 176.300 0.059 0.000 0.990 274 D CA 1.533 55.551 54.000 0.030 0.000 0.827 274 D CB -0.846 39.958 40.800 0.005 0.000 0.975 274 D HN 0.581 nan 8.370 nan 0.000 0.451 275 N N -0.748 117.968 118.700 0.026 0.000 2.550 275 N HA -0.088 4.407 4.740 -0.409 0.000 0.186 275 N C 1.442 176.989 175.510 0.062 0.000 1.110 275 N CA 0.430 53.510 53.050 0.049 0.000 0.912 275 N CB -0.244 38.263 38.487 0.034 0.000 0.968 275 N HN 0.126 nan 8.380 nan 0.000 0.448 276 M N -0.139 119.459 119.600 -0.004 0.000 2.065 276 M HA 0.015 4.250 4.480 -0.409 0.000 0.259 276 M C 0.873 177.110 176.300 -0.105 0.000 1.069 276 M CA 1.580 56.822 55.300 -0.096 0.000 1.110 276 M CB -0.455 31.941 32.600 -0.341 0.000 1.328 276 M HN 0.152 nan 8.290 nan 0.000 0.405 277 F N -0.159 119.789 119.950 -0.002 0.000 2.408 277 F HA -0.179 4.103 4.527 -0.408 0.000 0.300 277 F C 2.324 178.138 175.800 0.023 0.000 1.090 277 F CA 1.164 59.164 58.000 -0.001 0.000 1.427 277 F CB -0.568 38.416 39.000 -0.026 0.000 1.070 277 F HN 0.316 nan 8.300 nan 0.000 0.549 278 Q N -0.807 119.104 119.800 0.184 0.000 2.084 278 Q HA -0.112 3.983 4.340 -0.409 0.000 0.194 278 Q C 2.212 178.282 176.000 0.118 0.000 0.969 278 Q CA 0.641 56.520 55.803 0.127 0.000 0.829 278 Q CB -0.207 28.584 28.738 0.088 0.000 0.904 278 Q HN 0.184 nan 8.270 nan 0.000 0.464 279 Q N 0.661 120.541 119.800 0.134 0.000 2.297 279 Q HA -0.160 3.935 4.340 -0.409 0.000 0.208 279 Q C 2.041 178.170 176.000 0.215 0.000 0.981 279 Q CA 1.092 56.977 55.803 0.138 0.000 0.876 279 Q CB -0.166 28.652 28.738 0.134 0.000 0.921 279 Q HN 0.578 nan 8.270 nan 0.000 0.446 280 I N -4.012 116.719 120.570 0.270 0.000 2.852 280 I HA -0.021 3.904 4.170 -0.409 0.000 0.264 280 I C 1.818 178.016 176.117 0.136 0.000 1.179 280 I CA 0.686 62.133 61.300 0.245 0.000 1.480 280 I CB -0.114 37.960 38.000 0.123 0.000 1.111 280 I HN -0.068 nan 8.210 nan 0.000 0.441 281 I N 1.852 122.491 120.570 0.116 0.000 2.703 281 I HA -0.043 3.882 4.170 -0.409 0.000 0.259 281 I C 2.378 178.527 176.117 0.054 0.000 1.151 281 I CA 1.107 62.454 61.300 0.078 0.000 1.470 281 I CB 0.038 38.085 38.000 0.079 0.000 1.112 281 I HN 0.344 nan 8.210 nan 0.000 0.437 282 I N -2.253 118.351 120.570 0.056 0.000 3.708 282 I HA 0.186 4.111 4.170 -0.409 0.000 0.302 282 I C 1.480 177.611 176.117 0.022 0.000 1.255 282 I CA 0.307 61.628 61.300 0.036 0.000 1.362 282 I CB 0.335 38.353 38.000 0.030 0.000 1.100 282 I HN -0.021 nan 8.210 nan 0.000 0.434 283 R N 1.812 122.321 120.500 0.015 0.000 2.593 283 R HA 0.309 4.403 4.340 -0.409 0.000 0.258 283 R C -2.009 174.266 176.300 -0.040 0.000 1.410 283 R CA -1.078 55.007 56.100 -0.025 0.000 1.537 283 R CB 0.694 30.956 30.300 -0.063 0.000 1.362 283 R HN 0.030 nan 8.270 nan 0.000 0.734 284 P HA -0.242 nan 4.420 nan 0.000 0.219 284 P C 0.552 177.873 177.300 0.035 0.000 1.144 284 P CA 1.316 64.463 63.100 0.080 0.000 0.806 284 P CB 0.278 32.024 31.700 0.076 0.000 0.771 285 E N 0.481 120.672 120.200 -0.015 0.000 2.338 285 E HA -0.197 3.908 4.350 -0.409 0.000 0.197 285 E C 1.651 178.203 176.600 -0.081 0.000 1.007 285 E CA 0.889 57.275 56.400 -0.022 0.000 0.849 285 E CB -0.607 29.079 29.700 -0.025 0.000 0.774 285 E HN 0.182 nan 8.360 nan 0.000 0.506 286 E N 0.259 120.334 120.200 -0.208 0.000 2.268 286 E HA -0.043 4.061 4.350 -0.409 0.000 0.195 286 E C -0.485 175.853 176.600 -0.435 0.000 0.995 286 E CA 0.577 56.749 56.400 -0.380 0.000 0.836 286 E CB -0.026 29.312 29.700 -0.603 0.000 0.763 286 E HN 0.273 nan 8.360 nan 0.000 0.491 287 Y N -0.564 119.744 120.300 0.013 0.000 2.420 287 Y HA 0.347 4.652 4.550 -0.408 0.000 0.334 287 Y C 0.925 176.843 175.900 0.030 0.000 1.094 287 Y CA -1.015 57.095 58.100 0.016 0.000 1.126 287 Y CB 1.449 39.911 38.460 0.004 0.000 1.217 287 Y HN -0.168 nan 8.280 nan 0.000 0.462 288 D N 0.598 121.127 120.400 0.215 0.000 3.028 288 D HA 0.259 4.654 4.640 -0.409 0.000 0.205 288 D C -0.473 175.915 176.300 0.148 0.000 1.489 288 D CA 0.261 54.351 54.000 0.150 0.000 1.452 288 D CB 0.568 41.438 40.800 0.116 0.000 1.052 288 D HN 0.429 nan 8.370 nan 0.000 0.221 289 I N 2.457 123.105 120.570 0.131 0.000 2.312 289 I HA 0.295 4.219 4.170 -0.409 0.000 0.290 289 I C -0.259 175.913 176.117 0.092 0.000 1.008 289 I CA -0.391 60.983 61.300 0.125 0.000 1.226 289 I CB 1.658 39.707 38.000 0.082 0.000 1.371 289 I HN 0.115 nan 8.210 nan 0.000 0.468 290 I N 7.207 127.831 120.570 0.090 0.000 2.336 290 I HA 0.281 4.205 4.170 -0.409 0.000 0.292 290 I C -0.611 175.548 176.117 0.070 0.000 0.991 290 I CA -0.670 60.644 61.300 0.024 0.000 1.227 290 I CB 1.660 39.605 38.000 -0.093 0.000 1.366 290 I HN 0.350 nan 8.210 nan 0.000 0.466 291 L N 7.218 128.475 121.223 0.057 0.000 2.313 291 L HA 0.874 4.969 4.340 -0.409 0.000 0.283 291 L C -0.413 176.510 176.870 0.089 0.000 1.013 291 L CA 0.057 54.971 54.840 0.123 0.000 0.816 291 L CB 1.239 43.369 42.059 0.117 0.000 1.236 291 L HN 0.769 nan 8.230 nan 0.000 0.419 292 A N 5.940 128.767 122.820 0.011 0.000 2.601 292 A HA 0.852 4.926 4.320 -0.409 0.000 0.291 292 A C -2.993 174.324 177.584 -0.444 0.000 1.075 292 A CA -1.065 50.793 52.037 -0.299 0.000 0.671 292 A CB 1.229 20.098 19.000 -0.218 0.000 1.277 292 A HN 0.474 nan 8.150 nan 0.000 0.417 293 P HA 0.052 nan 4.420 nan 0.000 0.274 293 P C 0.432 177.575 177.300 -0.262 0.000 1.264 293 P CA -0.152 62.656 63.100 -0.488 0.000 0.795 293 P CB 0.624 32.028 31.700 -0.493 0.000 1.064 294 N N -0.346 118.224 118.700 -0.216 0.000 2.036 294 N HA -0.123 4.372 4.740 -0.409 0.000 0.195 294 N C 1.645 176.887 175.510 -0.447 0.000 1.037 294 N CA 1.430 54.321 53.050 -0.265 0.000 0.855 294 N CB -0.956 37.374 38.487 -0.262 0.000 1.033 294 N HN 0.065 nan 8.380 nan 0.000 0.423 295 V N 1.453 121.015 119.914 -0.588 0.000 2.307 295 V HA -0.162 3.713 4.120 -0.409 0.000 0.245 295 V C 2.080 178.029 176.094 -0.241 0.000 1.045 295 V CA 1.451 63.396 62.300 -0.591 0.000 1.024 295 V CB -0.686 30.890 31.823 -0.411 0.000 0.651 295 V HN 0.375 nan 8.190 nan 0.000 0.449 296 N N 0.553 119.178 118.700 -0.126 0.000 2.025 296 N HA -0.176 4.319 4.740 -0.409 0.000 0.194 296 N C 1.951 177.434 175.510 -0.046 0.000 1.044 296 N CA 1.409 54.448 53.050 -0.017 0.000 0.851 296 N CB -0.452 37.965 38.487 -0.117 0.000 1.036 296 N HN 0.532 nan 8.380 nan 0.000 0.422 297 G N 0.435 109.160 108.800 -0.124 0.000 2.462 297 G HA2 -0.291 3.424 3.960 -0.409 0.000 0.220 297 G HA3 -0.291 3.424 3.960 -0.409 0.000 0.220 297 G C 1.092 175.943 174.900 -0.083 0.000 1.121 297 G CA 1.077 46.116 45.100 -0.100 0.000 0.758 297 G HN 0.365 nan 8.290 nan 0.000 0.559 298 D N -1.524 118.792 120.400 -0.140 0.000 2.194 298 D HA -0.006 4.389 4.640 -0.409 0.000 0.204 298 D C 1.936 178.164 176.300 -0.121 0.000 0.964 298 D CA 0.534 54.438 54.000 -0.160 0.000 0.846 298 D CB -0.028 40.636 40.800 -0.227 0.000 0.962 298 D HN 0.529 nan 8.370 nan 0.000 0.490 299 Y N -0.590 119.760 120.300 0.084 0.000 2.262 299 Y HA 0.037 4.340 4.550 -0.411 0.000 0.295 299 Y C 2.076 178.117 175.900 0.235 0.000 1.121 299 Y CA -0.122 58.086 58.100 0.180 0.000 1.144 299 Y CB -0.054 38.563 38.460 0.263 0.000 1.043 299 Y HN -0.021 nan 8.280 nan 0.000 0.528 300 I N 0.493 121.200 120.570 0.228 0.000 2.208 300 I HA -0.319 3.606 4.170 -0.409 0.000 0.245 300 I C 2.460 178.587 176.117 0.017 0.000 1.097 300 I CA 1.958 63.236 61.300 -0.036 0.000 1.363 300 I CB -0.600 37.260 38.000 -0.233 0.000 1.051 300 I HN 0.207 nan 8.210 nan 0.000 0.413 301 S N -0.472 115.239 115.700 0.019 0.000 2.383 301 S HA -0.168 4.056 4.470 -0.409 0.000 0.227 301 S C 1.818 176.447 174.600 0.049 0.000 1.026 301 S CA 1.198 59.404 58.200 0.010 0.000 0.981 301 S CB -0.774 62.414 63.200 -0.019 0.000 0.818 301 S HN 0.496 nan 8.310 nan 0.000 0.472 302 D N 2.372 122.826 120.400 0.089 0.000 2.144 302 D HA 0.056 4.451 4.640 -0.409 0.000 0.200 302 D C 2.247 178.613 176.300 0.110 0.000 0.978 302 D CA 1.364 55.421 54.000 0.095 0.000 0.833 302 D CB -0.506 40.364 40.800 0.117 0.000 0.961 302 D HN 0.569 nan 8.370 nan 0.000 0.470 303 A N 1.263 124.184 122.820 0.168 0.000 1.898 303 A HA 0.016 4.091 4.320 -0.409 0.000 0.216 303 A C 2.349 179.997 177.584 0.107 0.000 1.181 303 A CA 1.900 54.042 52.037 0.174 0.000 0.620 303 A CB -0.642 18.564 19.000 0.343 0.000 0.819 303 A HN 0.216 nan 8.150 nan 0.000 0.442 304 A N -0.234 122.631 122.820 0.075 0.000 1.859 304 A HA 0.006 4.081 4.320 -0.409 0.000 0.217 304 A C 2.434 180.050 177.584 0.053 0.000 1.198 304 A CA 2.142 54.206 52.037 0.046 0.000 0.629 304 A CB -1.567 17.443 19.000 0.015 0.000 0.830 304 A HN 0.873 nan 8.150 nan 0.000 0.446 305 G N -1.180 107.650 108.800 0.050 0.000 2.498 305 G HA2 0.085 3.800 3.960 -0.409 0.000 0.219 305 G HA3 0.085 3.800 3.960 -0.409 0.000 0.219 305 G C 1.489 176.420 174.900 0.052 0.000 1.119 305 G CA 1.285 46.415 45.100 0.051 0.000 0.766 305 G HN 0.857 nan 8.290 nan 0.000 0.552 306 A N 0.489 123.340 122.820 0.051 0.000 2.016 306 A HA 0.250 4.325 4.320 -0.409 0.000 0.217 306 A C 2.289 179.892 177.584 0.031 0.000 1.162 306 A CA 0.505 52.566 52.037 0.039 0.000 0.662 306 A CB -0.221 18.804 19.000 0.042 0.000 0.812 306 A HN 0.337 nan 8.150 nan 0.000 0.450 307 L N -0.394 120.852 121.223 0.039 0.000 2.189 307 L HA -0.101 3.994 4.340 -0.409 0.000 0.214 307 L C 0.604 177.478 176.870 0.007 0.000 1.097 307 L CA 1.017 55.870 54.840 0.022 0.000 0.764 307 L CB -0.636 41.444 42.059 0.034 0.000 0.900 307 L HN 0.631 nan 8.230 nan 0.000 0.436 308 I N -2.839 117.759 120.570 0.048 0.000 2.468 308 I HA 0.557 4.481 4.170 -0.409 0.000 0.284 308 I C 0.548 176.717 176.117 0.087 0.000 1.038 308 I CA -0.854 60.504 61.300 0.097 0.000 1.083 308 I CB 1.054 39.184 38.000 0.218 0.000 1.223 308 I HN -0.146 nan 8.210 nan 0.000 0.443 309 G N 4.378 113.213 108.800 0.059 0.000 2.760 309 G HA2 0.032 3.747 3.960 -0.409 0.000 0.236 309 G HA3 0.032 3.747 3.960 -0.409 0.000 0.236 309 G C 0.260 175.184 174.900 0.040 0.000 1.243 309 G CA 0.008 45.123 45.100 0.024 0.000 0.850 309 G HN 1.023 nan 8.290 nan 0.000 0.595 310 N N -0.735 117.977 118.700 0.020 0.000 2.765 310 N HA -0.155 4.340 4.740 -0.409 0.000 0.254 310 N C 1.104 176.640 175.510 0.043 0.000 1.094 310 N CA 0.655 53.721 53.050 0.027 0.000 0.680 310 N CB -1.009 37.492 38.487 0.023 0.000 0.902 310 N HN 0.526 nan 8.380 nan 0.000 0.557 311 I N -0.124 120.473 120.570 0.045 0.000 2.423 311 I HA -0.160 3.765 4.170 -0.409 0.000 0.254 311 I C 2.249 178.412 176.117 0.077 0.000 1.151 311 I CA 1.783 63.116 61.300 0.055 0.000 1.421 311 I CB -0.068 37.962 38.000 0.049 0.000 1.079 311 I HN 0.475 nan 8.210 nan 0.000 0.431 312 G N -0.274 108.577 108.800 0.084 0.000 3.124 312 G HA2 0.031 3.745 3.960 -0.409 0.000 0.212 312 G HA3 0.031 3.745 3.960 -0.409 0.000 0.212 312 G C 1.158 176.153 174.900 0.159 0.000 1.181 312 G CA -0.152 45.037 45.100 0.149 0.000 0.803 312 G HN 0.300 nan 8.290 nan 0.000 0.529 313 M N 0.267 119.926 119.600 0.099 0.000 2.412 313 M HA 0.397 4.631 4.480 -0.409 0.000 0.315 313 M C -0.272 176.077 176.300 0.082 0.000 1.092 313 M CA 0.133 55.484 55.300 0.085 0.000 0.974 313 M CB 0.714 33.341 32.600 0.046 0.000 1.437 313 M HN -0.031 nan 8.290 nan 0.000 0.524 314 L N -0.442 120.829 121.223 0.080 0.000 2.334 314 L HA 0.820 4.914 4.340 -0.409 0.000 0.272 314 L C 0.370 177.263 176.870 0.039 0.000 1.020 314 L CA -0.890 53.983 54.840 0.055 0.000 0.812 314 L CB 1.745 43.830 42.059 0.043 0.000 1.264 314 L HN 0.043 nan 8.230 nan 0.000 0.439 315 G N -0.223 108.594 108.800 0.029 0.000 2.537 315 G HA2 0.753 4.468 3.960 -0.409 0.000 0.308 315 G HA3 0.753 4.467 3.960 -0.409 0.000 0.308 315 G C -0.949 173.950 174.900 -0.002 0.000 1.237 315 G CA -0.445 44.666 45.100 0.018 0.000 0.968 315 G HN 0.798 nan 8.290 nan 0.000 0.481 316 G N -1.551 107.235 108.800 -0.022 0.000 2.866 316 G HA2 0.920 4.634 3.960 -0.409 0.000 0.289 316 G HA3 0.920 4.634 3.960 -0.409 0.000 0.289 316 G C -1.060 173.769 174.900 -0.117 0.000 1.396 316 G CA 0.060 45.112 45.100 -0.080 0.000 0.848 316 G HN 1.554 nan 8.290 nan 0.000 0.515 317 A N -0.612 122.039 122.820 -0.280 0.000 2.593 317 A HA 0.833 4.907 4.320 -0.409 0.000 0.290 317 A C -1.354 175.883 177.584 -0.577 0.000 1.126 317 A CA -0.824 50.879 52.037 -0.557 0.000 0.695 317 A CB 1.717 20.288 19.000 -0.713 0.000 1.290 317 A HN 0.512 nan 8.150 nan 0.000 0.414 318 N N 0.579 118.855 118.700 -0.707 0.000 2.607 318 N HA 0.404 4.899 4.740 -0.409 0.000 0.271 318 N C -1.796 173.343 175.510 -0.620 0.000 1.142 318 N CA -0.123 52.604 53.050 -0.539 0.000 0.810 318 N CB 1.377 39.636 38.487 -0.380 0.000 1.306 318 N HN 0.454 nan 8.380 nan 0.000 0.536 319 I N 0.891 121.059 120.570 -0.669 0.000 2.498 319 I HA 0.564 4.489 4.170 -0.409 0.000 0.301 319 I C 1.125 176.870 176.117 -0.619 0.000 0.984 319 I CA -0.321 60.617 61.300 -0.603 0.000 1.204 319 I CB 1.752 39.304 38.000 -0.748 0.000 1.362 319 I HN 0.401 nan 8.210 nan 0.000 0.471 320 G N 2.322 110.879 108.800 -0.405 0.000 3.042 320 G HA2 0.267 3.982 3.960 -0.409 0.000 0.278 320 G HA3 0.267 3.982 3.960 -0.409 0.000 0.278 320 G C 0.089 174.954 174.900 -0.058 0.000 1.371 320 G CA -0.345 44.496 45.100 -0.431 0.000 1.009 320 G HN 0.527 nan 8.290 nan 0.000 0.523 321 D N 0.014 120.552 120.400 0.229 0.000 2.265 321 D HA -0.059 4.336 4.640 -0.409 0.000 0.208 321 D C 0.659 176.924 176.300 -0.058 0.000 0.977 321 D CA 1.392 55.519 54.000 0.212 0.000 0.871 321 D CB 0.324 41.247 40.800 0.205 0.000 0.925 321 D HN 0.715 nan 8.370 nan 0.000 0.485 322 E N -0.723 119.244 120.200 -0.387 0.000 3.079 322 E HA 0.513 4.617 4.350 -0.409 0.000 0.329 322 E C -0.057 175.653 176.600 -1.484 0.000 1.166 322 E CA -0.849 54.729 56.400 -1.370 0.000 0.876 322 E CB 0.577 29.611 29.700 -1.110 0.000 1.479 322 E HN 0.013 nan 8.360 nan 0.000 0.384 323 G N -0.119 108.144 108.800 -0.895 0.000 2.339 323 G HA2 0.508 4.223 3.960 -0.409 0.000 0.302 323 G HA3 0.508 4.223 3.960 -0.409 0.000 0.302 323 G C -0.925 174.004 174.900 0.049 0.000 1.425 323 G CA -0.220 44.669 45.100 -0.353 0.000 0.899 323 G HN 0.708 nan 8.290 nan 0.000 0.619 324 G N -0.979 107.910 108.800 0.147 0.000 2.703 324 G HA2 0.717 4.432 3.960 -0.409 0.000 0.294 324 G HA3 0.717 4.432 3.960 -0.409 0.000 0.294 324 G C -1.072 173.687 174.900 -0.235 0.000 1.451 324 G CA -0.140 44.930 45.100 -0.051 0.000 0.869 324 G HN 1.201 nan 8.290 nan 0.000 0.516 325 M N 1.460 120.676 119.600 -0.641 0.000 2.259 325 M HA 0.774 5.009 4.480 -0.409 0.000 0.304 325 M C -1.893 173.911 176.300 -0.826 0.000 1.019 325 M CA -0.771 54.257 55.300 -0.453 0.000 0.922 325 M CB 1.531 33.977 32.600 -0.257 0.000 1.600 325 M HN 0.353 nan 8.290 nan 0.000 0.433 326 F N 2.925 122.846 119.950 -0.049 0.000 2.508 326 F HA 0.640 4.922 4.527 -0.408 0.000 0.325 326 F C -0.203 175.573 175.800 -0.040 0.000 1.090 326 F CA -0.355 57.607 58.000 -0.063 0.000 0.945 326 F CB 1.828 40.812 39.000 -0.027 0.000 1.156 326 F HN 0.592 nan 8.300 nan 0.000 0.463 327 E N 1.126 121.360 120.200 0.056 0.000 2.388 327 E HA 0.742 4.847 4.350 -0.409 0.000 0.280 327 E C -1.718 174.849 176.600 -0.055 0.000 1.019 327 E CA -1.401 54.997 56.400 -0.004 0.000 0.806 327 E CB 1.577 31.242 29.700 -0.058 0.000 1.246 327 E HN 0.681 nan 8.360 nan 0.000 0.443 328 A N 2.175 124.921 122.820 -0.124 0.000 2.406 328 A HA 0.302 4.377 4.320 -0.409 0.000 0.243 328 A C 0.216 177.642 177.584 -0.264 0.000 1.082 328 A CA -0.493 51.419 52.037 -0.208 0.000 0.786 328 A CB 0.311 19.071 19.000 -0.399 0.000 1.029 328 A HN 0.683 nan 8.150 nan 0.000 0.495 329 I N 2.853 123.326 120.570 -0.162 0.000 2.517 329 I HA 0.333 4.257 4.170 -0.409 0.000 0.289 329 I C -0.700 175.419 176.117 0.003 0.000 1.149 329 I CA 0.034 61.281 61.300 -0.088 0.000 1.189 329 I CB -1.400 36.583 38.000 -0.029 0.000 1.641 329 I HN 0.887 nan 8.210 nan 0.000 0.560 330 H N 1.564 120.642 119.070 0.012 0.000 3.014 330 H HA 0.725 5.036 4.556 -0.409 0.000 0.337 330 H C -0.224 175.116 175.328 0.020 0.000 1.320 330 H CA -0.510 55.549 56.048 0.018 0.000 1.128 330 H CB 0.427 30.203 29.762 0.024 0.000 1.862 330 H HN 0.128 nan 8.280 nan 0.000 0.536 331 G N -0.963 108.000 108.800 0.271 0.000 2.508 331 G HA2 0.325 4.039 3.960 -0.409 0.000 0.278 331 G HA3 0.325 4.039 3.960 -0.409 0.000 0.278 331 G C 0.817 175.865 174.900 0.248 0.000 1.389 331 G CA -0.176 45.033 45.100 0.181 0.000 1.050 331 G HN 1.034 nan 8.290 nan 0.000 0.522 332 T N -3.088 111.550 114.554 0.140 0.000 3.088 332 T HA 0.324 4.428 4.350 -0.409 0.000 0.259 332 T C 1.581 176.346 174.700 0.107 0.000 1.122 332 T CA 1.216 63.392 62.100 0.127 0.000 1.095 332 T CB -0.265 68.649 68.868 0.077 0.000 0.930 332 T HN 2.001 nan 8.240 nan 0.000 0.508 333 A N 2.955 125.835 122.820 0.099 0.000 2.364 333 A HA -0.096 3.978 4.320 -0.409 0.000 0.288 333 A C -0.290 177.325 177.584 0.052 0.000 1.433 333 A CA 0.641 52.741 52.037 0.106 0.000 0.757 333 A CB -1.723 17.387 19.000 0.183 0.000 1.098 333 A HN 0.561 nan 8.150 nan 0.000 0.380 334 P HA -0.195 nan 4.420 nan 0.000 0.223 334 P C 0.951 178.195 177.300 -0.094 0.000 1.144 334 P CA 1.606 64.692 63.100 -0.024 0.000 0.783 334 P CB 0.042 31.729 31.700 -0.022 0.000 0.771 335 K N -0.670 119.604 120.400 -0.210 0.000 2.155 335 K HA -0.086 3.989 4.320 -0.409 0.000 0.203 335 K C 1.404 177.702 176.600 -0.503 0.000 1.052 335 K CA 1.290 57.323 56.287 -0.423 0.000 0.948 335 K CB -0.914 31.179 32.500 -0.678 0.000 0.728 335 K HN 0.282 nan 8.250 nan 0.000 0.448 336 Y N 0.474 120.765 120.300 -0.015 0.000 2.524 336 Y HA 0.437 4.742 4.550 -0.409 0.000 0.266 336 Y C 0.386 176.278 175.900 -0.012 0.000 1.180 336 Y CA -1.065 57.023 58.100 -0.019 0.000 1.244 336 Y CB -0.497 37.944 38.460 -0.032 0.000 1.125 336 Y HN -0.096 nan 8.280 nan 0.000 0.524 337 A N 0.336 123.194 122.820 0.064 0.000 2.498 337 A HA 0.425 4.499 4.320 -0.409 0.000 0.239 337 A C 1.706 179.316 177.584 0.043 0.000 1.068 337 A CA 0.595 52.664 52.037 0.053 0.000 0.766 337 A CB -0.550 18.467 19.000 0.027 0.000 1.003 337 A HN 0.942 nan 8.150 nan 0.000 0.497 338 G N 1.425 110.252 108.800 0.044 0.000 2.212 338 G HA2 -0.312 3.403 3.960 -0.409 0.000 0.267 338 G HA3 -0.312 3.403 3.960 -0.409 0.000 0.267 338 G C 0.640 175.560 174.900 0.034 0.000 1.002 338 G CA 1.159 46.279 45.100 0.034 0.000 0.729 338 G HN 0.865 nan 8.290 nan 0.000 0.517 339 K N -0.539 119.890 120.400 0.048 0.000 2.358 339 K HA 0.207 4.282 4.320 -0.409 0.000 0.200 339 K C 1.127 177.750 176.600 0.038 0.000 1.030 339 K CA 0.148 56.463 56.287 0.046 0.000 1.097 339 K CB 0.367 32.909 32.500 0.070 0.000 0.862 339 K HN 0.273 nan 8.250 nan 0.000 0.534 340 N N 0.408 119.129 118.700 0.035 0.000 2.747 340 N HA -0.169 4.326 4.740 -0.409 0.000 0.249 340 N C 0.156 175.672 175.510 0.011 0.000 1.107 340 N CA 0.527 53.591 53.050 0.024 0.000 0.707 340 N CB -1.205 37.294 38.487 0.020 0.000 1.054 340 N HN 0.022 nan 8.380 nan 0.000 0.555 341 V N -1.016 118.903 119.914 0.008 0.000 3.048 341 V HA 0.390 4.265 4.120 -0.409 0.000 0.241 341 V C 1.443 177.481 176.094 -0.093 0.000 1.129 341 V CA 0.724 63.000 62.300 -0.039 0.000 1.128 341 V CB -0.317 31.489 31.823 -0.028 0.000 0.849 341 V HN 0.555 nan 8.190 nan 0.000 0.475 342 A N 1.569 124.348 122.820 -0.067 0.000 2.547 342 A HA 0.048 4.122 4.320 -0.409 0.000 0.233 342 A C 0.394 177.916 177.584 -0.103 0.000 1.067 342 A CA 0.444 52.416 52.037 -0.108 0.000 0.763 342 A CB -0.261 18.708 19.000 -0.051 0.000 1.007 342 A HN 0.427 nan 8.150 nan 0.000 0.506 343 N N 1.835 120.446 118.700 -0.149 0.000 2.408 343 N HA 0.269 4.763 4.740 -0.409 0.000 0.257 343 N C -1.895 173.605 175.510 -0.017 0.000 1.064 343 N CA -2.012 50.956 53.050 -0.137 0.000 0.952 343 N CB 1.191 39.570 38.487 -0.180 0.000 1.093 343 N HN 0.347 nan 8.380 nan 0.000 0.490 344 P HA 0.092 nan 4.420 nan 0.000 0.257 344 P C 0.553 177.967 177.300 0.190 0.000 1.325 344 P CA 0.175 63.368 63.100 0.154 0.000 0.850 344 P CB 0.319 32.114 31.700 0.158 0.000 1.324 345 T N -0.190 114.482 114.554 0.197 0.000 2.788 345 T HA -0.085 4.019 4.350 -0.409 0.000 0.268 345 T C 2.130 176.915 174.700 0.142 0.000 1.044 345 T CA 1.908 64.125 62.100 0.195 0.000 1.139 345 T CB -0.850 68.110 68.868 0.153 0.000 0.867 345 T HN 0.197 nan 8.240 nan 0.000 0.454 346 G N 1.329 110.226 108.800 0.163 0.000 2.446 346 G HA2 -0.187 3.528 3.960 -0.409 0.000 0.217 346 G HA3 -0.187 3.528 3.960 -0.409 0.000 0.217 346 G C 1.531 176.489 174.900 0.097 0.000 1.168 346 G CA 0.835 46.030 45.100 0.158 0.000 0.771 346 G HN 0.494 nan 8.290 nan 0.000 0.551 347 I N 0.458 121.097 120.570 0.114 0.000 2.500 347 I HA 0.135 4.060 4.170 -0.409 0.000 0.252 347 I C 2.405 178.561 176.117 0.066 0.000 1.142 347 I CA 0.432 61.773 61.300 0.069 0.000 1.451 347 I CB -0.075 37.968 38.000 0.072 0.000 1.093 347 I HN 0.180 nan 8.210 nan 0.000 0.430 348 I N 0.393 121.007 120.570 0.072 0.000 2.394 348 I HA -0.223 3.701 4.170 -0.409 0.000 0.251 348 I C 2.128 178.277 176.117 0.054 0.000 1.136 348 I CA 0.878 62.209 61.300 0.052 0.000 1.425 348 I CB -0.459 37.571 38.000 0.050 0.000 1.079 348 I HN 0.079 nan 8.210 nan 0.000 0.425 349 K N 0.816 121.255 120.400 0.066 0.000 2.211 349 K HA -0.016 4.058 4.320 -0.409 0.000 0.203 349 K C 2.098 178.734 176.600 0.061 0.000 1.050 349 K CA 1.234 57.557 56.287 0.061 0.000 0.945 349 K CB -0.222 32.316 32.500 0.064 0.000 0.732 349 K HN 0.309 nan 8.250 nan 0.000 0.451 350 A N 0.698 123.561 122.820 0.071 0.000 1.930 350 A HA 0.010 4.084 4.320 -0.409 0.000 0.215 350 A C 2.399 180.014 177.584 0.052 0.000 1.176 350 A CA 1.626 53.730 52.037 0.112 0.000 0.632 350 A CB -0.735 18.349 19.000 0.139 0.000 0.819 350 A HN 0.335 nan 8.150 nan 0.000 0.445 351 G N -0.403 108.417 108.800 0.034 0.000 2.422 351 G HA2 -0.243 3.471 3.960 -0.409 0.000 0.218 351 G HA3 -0.243 3.471 3.960 -0.409 0.000 0.218 351 G C 1.469 176.343 174.900 -0.043 0.000 1.146 351 G CA 1.037 46.134 45.100 -0.004 0.000 0.769 351 G HN 0.632 nan 8.290 nan 0.000 0.547 352 E N -0.214 119.989 120.200 0.006 0.000 2.051 352 E HA -0.134 3.970 4.350 -0.409 0.000 0.192 352 E C 2.419 179.024 176.600 0.008 0.000 0.991 352 E CA 0.982 57.397 56.400 0.024 0.000 0.799 352 E CB -0.197 29.530 29.700 0.045 0.000 0.748 352 E HN 0.301 nan 8.360 nan 0.000 0.449 353 L N 1.022 122.254 121.223 0.015 0.000 2.079 353 L HA -0.161 3.934 4.340 -0.409 0.000 0.210 353 L C 2.385 179.212 176.870 -0.072 0.000 1.081 353 L CA 1.766 56.648 54.840 0.071 0.000 0.752 353 L CB -0.482 41.675 42.059 0.164 0.000 0.896 353 L HN 0.274 nan 8.230 nan 0.000 0.433 354 M N -1.863 117.421 119.600 -0.527 0.000 2.159 354 M HA -0.202 4.033 4.480 -0.409 0.000 0.263 354 M C 1.875 177.917 176.300 -0.430 0.000 1.063 354 M CA 1.496 56.107 55.300 -1.149 0.000 1.110 354 M CB -0.027 31.791 32.600 -1.304 0.000 1.374 354 M HN 0.288 nan 8.290 nan 0.000 0.411 355 L N 0.216 121.317 121.223 -0.204 0.000 2.017 355 L HA -0.166 3.929 4.340 -0.409 0.000 0.208 355 L C 2.453 179.355 176.870 0.053 0.000 1.073 355 L CA 1.783 56.591 54.840 -0.053 0.000 0.745 355 L CB -1.555 40.559 42.059 0.092 0.000 0.894 355 L HN 0.260 nan 8.230 nan 0.000 0.432 356 R N -1.313 119.250 120.500 0.105 0.000 2.096 356 R HA -0.232 3.863 4.340 -0.409 0.000 0.240 356 R C 2.232 178.648 176.300 0.193 0.000 1.139 356 R CA 1.571 57.798 56.100 0.212 0.000 0.952 356 R CB -0.656 29.713 30.300 0.115 0.000 0.854 356 R HN 0.390 nan 8.270 nan 0.000 0.436 357 W N 0.277 121.533 121.300 -0.072 0.000 2.350 357 W HA -0.159 4.256 4.660 -0.409 0.000 0.289 357 W C 1.622 177.827 176.519 -0.523 0.000 1.215 357 W CA 1.189 58.353 57.345 -0.302 0.000 1.236 357 W CB -0.144 29.006 29.460 -0.516 0.000 1.130 357 W HN 0.211 nan 8.180 nan 0.000 0.541 358 M N -0.508 118.990 119.600 -0.171 0.000 2.476 358 M HA -0.006 4.229 4.480 -0.409 0.000 0.262 358 M C 1.809 178.144 176.300 0.058 0.000 1.079 358 M CA 1.645 56.867 55.300 -0.130 0.000 1.104 358 M CB -0.442 31.887 32.600 -0.453 0.000 1.409 358 M HN 0.146 nan 8.290 nan 0.000 0.467 359 G N -0.979 107.878 108.800 0.096 0.000 2.195 359 G HA2 -0.203 3.511 3.960 -0.409 0.000 0.246 359 G HA3 -0.203 3.511 3.960 -0.409 0.000 0.246 359 G C -0.366 174.742 174.900 0.347 0.000 0.984 359 G CA -0.293 44.901 45.100 0.157 0.000 0.633 359 G HN 0.467 nan 8.290 nan 0.000 0.525 360 W N 2.936 124.267 121.300 0.051 0.000 1.438 360 W HA 0.478 4.893 4.660 -0.408 0.000 0.455 360 W C 0.986 177.610 176.519 0.175 0.000 0.656 360 W CA -1.131 56.299 57.345 0.140 0.000 2.049 360 W CB -0.925 28.640 29.460 0.176 0.000 1.683 360 W HN 0.146 nan 8.180 nan 0.000 0.228 361 N N 0.734 119.620 118.700 0.309 0.000 2.396 361 N HA -0.143 4.351 4.740 -0.409 0.000 0.180 361 N C 1.224 176.838 175.510 0.173 0.000 1.028 361 N CA 1.068 54.246 53.050 0.214 0.000 0.893 361 N CB 0.119 38.692 38.487 0.145 0.000 0.967 361 N HN 0.378 nan 8.380 nan 0.000 0.440 362 E N 1.242 121.557 120.200 0.191 0.000 2.072 362 E HA -0.013 4.092 4.350 -0.409 0.000 0.191 362 E C 1.970 178.565 176.600 -0.009 0.000 0.985 362 E CA 1.265 57.703 56.400 0.064 0.000 0.801 362 E CB -0.189 29.522 29.700 0.018 0.000 0.750 362 E HN 0.346 nan 8.360 nan 0.000 0.452 363 A N 0.752 123.592 122.820 0.033 0.000 2.016 363 A HA 0.104 4.179 4.320 -0.409 0.000 0.217 363 A C 2.283 179.916 177.584 0.083 0.000 1.162 363 A CA 1.287 53.333 52.037 0.014 0.000 0.662 363 A CB -0.529 18.552 19.000 0.135 0.000 0.812 363 A HN 0.266 nan 8.150 nan 0.000 0.450 364 A N 0.292 123.193 122.820 0.135 0.000 1.873 364 A HA -0.165 3.910 4.320 -0.409 0.000 0.215 364 A C 1.759 179.385 177.584 0.071 0.000 1.186 364 A CA 1.851 53.952 52.037 0.108 0.000 0.616 364 A CB -0.548 18.530 19.000 0.132 0.000 0.823 364 A HN 0.401 nan 8.150 nan 0.000 0.442 365 D N -0.069 120.371 120.400 0.066 0.000 2.178 365 D HA -0.092 4.303 4.640 -0.409 0.000 0.201 365 D C 1.919 178.231 176.300 0.019 0.000 0.980 365 D CA 0.783 54.809 54.000 0.044 0.000 0.842 365 D CB -0.263 40.561 40.800 0.041 0.000 0.948 365 D HN 0.442 nan 8.370 nan 0.000 0.472 366 L N 0.245 121.470 121.223 0.003 0.000 2.017 366 L HA -0.137 3.958 4.340 -0.409 0.000 0.208 366 L C 2.460 179.323 176.870 -0.011 0.000 1.073 366 L CA 0.743 55.573 54.840 -0.017 0.000 0.745 366 L CB -0.271 41.762 42.059 -0.043 0.000 0.894 366 L HN 0.031 nan 8.230 nan 0.000 0.432 367 I N -0.248 120.324 120.570 0.002 0.000 2.163 367 I HA -0.341 3.584 4.170 -0.409 0.000 0.243 367 I C 2.594 178.713 176.117 0.003 0.000 1.085 367 I CA 1.529 62.829 61.300 -0.001 0.000 1.347 367 I CB -0.293 37.718 38.000 0.017 0.000 1.044 367 I HN 0.334 nan 8.210 nan 0.000 0.408 368 E N 1.166 121.376 120.200 0.018 0.000 2.058 368 E HA -0.290 3.814 4.350 -0.409 0.000 0.194 368 E C 2.293 178.898 176.600 0.009 0.000 0.997 368 E CA 1.344 57.757 56.400 0.020 0.000 0.801 368 E CB 0.016 29.735 29.700 0.032 0.000 0.746 368 E HN 0.159 nan 8.360 nan 0.000 0.450 369 K N 0.588 120.990 120.400 0.004 0.000 2.026 369 K HA -0.127 3.947 4.320 -0.409 0.000 0.208 369 K C 1.991 178.585 176.600 -0.010 0.000 1.048 369 K CA 1.304 57.590 56.287 -0.002 0.000 0.929 369 K CB -0.421 32.076 32.500 -0.004 0.000 0.713 369 K HN 0.182 nan 8.250 nan 0.000 0.439 370 A N 1.650 124.458 122.820 -0.019 0.000 1.892 370 A HA -0.180 3.895 4.320 -0.409 0.000 0.218 370 A C 2.388 179.955 177.584 -0.028 0.000 1.188 370 A CA 1.860 53.876 52.037 -0.034 0.000 0.631 370 A CB -0.645 18.322 19.000 -0.055 0.000 0.822 370 A HN 0.365 nan 8.150 nan 0.000 0.447 371 I N -0.107 120.455 120.570 -0.014 0.000 2.142 371 I HA -0.287 3.638 4.170 -0.409 0.000 0.240 371 I C 2.270 178.401 176.117 0.024 0.000 1.078 371 I CA 1.365 62.680 61.300 0.024 0.000 1.343 371 I CB -0.565 37.462 38.000 0.045 0.000 1.046 371 I HN 0.319 nan 8.210 nan 0.000 0.405 372 N N 0.605 119.304 118.700 -0.002 0.000 2.061 372 N HA -0.236 4.258 4.740 -0.409 0.000 0.193 372 N C 1.841 177.345 175.510 -0.010 0.000 1.030 372 N CA 1.452 54.489 53.050 -0.023 0.000 0.856 372 N CB -0.437 38.034 38.487 -0.026 0.000 1.023 372 N HN 0.260 nan 8.380 nan 0.000 0.424 373 M N 1.413 121.011 119.600 -0.003 0.000 2.065 373 M HA -0.097 4.138 4.480 -0.409 0.000 0.259 373 M C 2.015 178.323 176.300 0.014 0.000 1.071 373 M CA 1.620 56.921 55.300 0.001 0.000 1.109 373 M CB -1.097 31.500 32.600 -0.005 0.000 1.313 373 M HN 0.146 nan 8.290 nan 0.000 0.408 374 A N -0.038 122.798 122.820 0.026 0.000 1.948 374 A HA -0.202 3.872 4.320 -0.409 0.000 0.220 374 A C 2.056 179.686 177.584 0.078 0.000 1.177 374 A CA 1.892 53.968 52.037 0.063 0.000 0.636 374 A CB -0.919 18.143 19.000 0.103 0.000 0.815 374 A HN 0.524 nan 8.150 nan 0.000 0.449 375 I N 0.187 120.794 120.570 0.061 0.000 2.252 375 I HA -0.225 3.700 4.170 -0.409 0.000 0.245 375 I C 2.606 178.730 176.117 0.012 0.000 1.102 375 I CA 1.843 63.161 61.300 0.030 0.000 1.385 375 I CB -0.352 37.643 38.000 -0.009 0.000 1.064 375 I HN 0.523 nan 8.210 nan 0.000 0.414 376 R N -0.320 120.182 120.500 0.004 0.000 2.193 376 R HA -0.067 4.028 4.340 -0.409 0.000 0.213 376 R C 1.269 177.578 176.300 0.016 0.000 1.055 376 R CA 1.344 57.448 56.100 0.007 0.000 0.995 376 R CB -0.529 29.773 30.300 0.003 0.000 0.893 376 R HN 0.175 nan 8.270 nan 0.000 0.459 377 D N 0.625 121.036 120.400 0.020 0.000 2.339 377 D HA 0.032 4.427 4.640 -0.409 0.000 0.217 377 D C -0.274 176.040 176.300 0.025 0.000 1.050 377 D CA 0.072 54.085 54.000 0.021 0.000 0.856 377 D CB 0.182 40.994 40.800 0.020 0.000 0.922 377 D HN 0.017 nan 8.370 nan 0.000 0.518 378 K N -0.305 120.111 120.400 0.027 0.000 3.209 378 K HA -0.153 3.921 4.320 -0.409 0.000 0.289 378 K C -0.691 175.928 176.600 0.033 0.000 1.191 378 K CA 0.490 56.791 56.287 0.024 0.000 0.851 378 K CB -1.306 31.204 32.500 0.017 0.000 1.242 378 K HN 0.095 nan 8.250 nan 0.000 0.480 379 K N 0.990 121.427 120.400 0.061 0.000 2.244 379 K HA 0.361 4.436 4.320 -0.409 0.000 0.263 379 K C 0.128 176.817 176.600 0.147 0.000 1.103 379 K CA -0.324 56.021 56.287 0.097 0.000 0.966 379 K CB 0.370 32.932 32.500 0.104 0.000 1.429 379 K HN 0.181 nan 8.250 nan 0.000 0.434 380 V N -1.503 118.432 119.914 0.035 0.000 3.159 380 V HA 0.576 4.450 4.120 -0.409 0.000 0.308 380 V C 0.161 176.147 176.094 -0.181 0.000 1.190 380 V CA -1.164 61.057 62.300 -0.132 0.000 1.037 380 V CB 1.561 33.308 31.823 -0.127 0.000 1.060 380 V HN 0.578 nan 8.190 nan 0.000 0.437 381 T N -0.338 114.009 114.554 -0.346 0.000 2.868 381 T HA 0.328 4.433 4.350 -0.409 0.000 0.292 381 T C 1.073 175.662 174.700 -0.186 0.000 1.028 381 T CA 0.503 62.454 62.100 -0.248 0.000 1.059 381 T CB 1.191 69.871 68.868 -0.312 0.000 0.991 381 T HN 1.306 nan 8.240 nan 0.000 0.531 382 Q N 1.337 121.043 119.800 -0.158 0.000 2.217 382 Q HA -0.266 3.828 4.340 -0.409 0.000 0.209 382 Q C 1.497 177.390 176.000 -0.177 0.000 0.988 382 Q CA 2.402 58.111 55.803 -0.157 0.000 0.878 382 Q CB -0.717 27.931 28.738 -0.151 0.000 0.909 382 Q HN 0.857 nan 8.270 nan 0.000 0.424 383 D N -0.286 120.004 120.400 -0.183 0.000 2.350 383 D HA -0.129 4.265 4.640 -0.409 0.000 0.216 383 D C 1.345 177.625 176.300 -0.034 0.000 0.968 383 D CA 0.765 54.682 54.000 -0.139 0.000 0.894 383 D CB 0.130 40.838 40.800 -0.154 0.000 0.909 383 D HN 0.425 nan 8.370 nan 0.000 0.520 384 I N 0.763 121.301 120.570 -0.055 0.000 3.443 384 I HA 0.109 4.034 4.170 -0.409 0.000 0.277 384 I C 2.564 178.694 176.117 0.021 0.000 1.169 384 I CA 0.439 61.764 61.300 0.041 0.000 1.419 384 I CB -1.148 36.838 38.000 -0.025 0.000 1.331 384 I HN -0.031 nan 8.210 nan 0.000 0.458 385 A N 1.270 124.051 122.820 -0.065 0.000 2.131 385 A HA -0.179 3.895 4.320 -0.409 0.000 0.220 385 A C 2.298 179.802 177.584 -0.133 0.000 1.158 385 A CA 1.145 53.140 52.037 -0.070 0.000 0.665 385 A CB -0.671 18.283 19.000 -0.077 0.000 0.795 385 A HN 0.314 nan 8.150 nan 0.000 0.460 386 R N -1.525 118.816 120.500 -0.265 0.000 2.105 386 R HA -0.159 3.936 4.340 -0.409 0.000 0.239 386 R C 0.951 176.906 176.300 -0.574 0.000 1.135 386 R CA 1.840 57.636 56.100 -0.507 0.000 0.967 386 R CB -0.358 29.434 30.300 -0.848 0.000 0.861 386 R HN 0.674 nan 8.270 nan 0.000 0.442 387 F N -1.457 118.476 119.950 -0.029 0.000 2.695 387 F HA 0.223 4.505 4.527 -0.409 0.000 0.303 387 F C 1.517 177.308 175.800 -0.014 0.000 1.091 387 F CA -0.005 57.984 58.000 -0.018 0.000 1.300 387 F CB 0.315 39.306 39.000 -0.015 0.000 1.071 387 F HN -0.152 nan 8.300 nan 0.000 0.578 388 M N 0.301 119.956 119.600 0.091 0.000 2.673 388 M HA 0.318 4.553 4.480 -0.409 0.000 0.334 388 M C 0.968 177.276 176.300 0.014 0.000 1.211 388 M CA -0.254 55.080 55.300 0.058 0.000 0.962 388 M CB 0.198 32.825 32.600 0.046 0.000 1.343 388 M HN 0.152 nan 8.290 nan 0.000 0.511 389 G N 1.682 110.479 108.800 -0.005 0.000 2.113 389 G HA2 -0.161 3.554 3.960 -0.409 0.000 0.253 389 G HA3 -0.161 3.554 3.960 -0.409 0.000 0.253 389 G C -0.427 174.461 174.900 -0.020 0.000 0.781 389 G CA 0.746 45.833 45.100 -0.023 0.000 1.077 389 G HN 0.446 nan 8.290 nan 0.000 0.396 390 V N 0.569 120.465 119.914 -0.030 0.000 3.232 390 V HA 0.603 4.478 4.120 -0.409 0.000 0.303 390 V C -0.248 175.826 176.094 -0.033 0.000 1.311 390 V CA -1.459 60.827 62.300 -0.023 0.000 1.061 390 V CB 1.959 33.775 31.823 -0.011 0.000 1.085 390 V HN 0.342 nan 8.190 nan 0.000 0.447 391 K N 2.346 122.732 120.400 -0.025 0.000 2.448 391 K HA 0.435 4.510 4.320 -0.409 0.000 0.278 391 K C 0.026 176.607 176.600 -0.032 0.000 1.009 391 K CA 0.394 56.664 56.287 -0.028 0.000 0.995 391 K CB 1.107 33.596 32.500 -0.018 0.000 0.917 391 K HN 0.883 nan 8.250 nan 0.000 0.481 392 A N 4.352 127.146 122.820 -0.044 0.000 2.331 392 A HA 0.381 4.456 4.320 -0.409 0.000 0.283 392 A C 0.024 177.589 177.584 -0.032 0.000 1.142 392 A CA -0.588 51.418 52.037 -0.053 0.000 0.812 392 A CB 0.297 19.250 19.000 -0.079 0.000 1.074 392 A HN 0.672 nan 8.150 nan 0.000 0.497 393 L N 2.223 123.433 121.223 -0.022 0.000 2.357 393 L HA 0.486 4.580 4.340 -0.409 0.000 0.273 393 L C 1.318 178.191 176.870 0.005 0.000 1.080 393 L CA -0.447 54.401 54.840 0.014 0.000 0.803 393 L CB 1.341 43.442 42.059 0.070 0.000 1.174 393 L HN 0.890 nan 8.230 nan 0.000 0.443 394 G N 0.623 109.435 108.800 0.021 0.000 2.653 394 G HA2 0.190 3.905 3.960 -0.409 0.000 0.265 394 G HA3 0.190 3.905 3.960 -0.409 0.000 0.265 394 G C 0.787 175.718 174.900 0.052 0.000 1.237 394 G CA -0.179 44.931 45.100 0.017 0.000 0.946 394 G HN 0.685 nan 8.290 nan 0.000 0.522 395 T N 0.158 114.737 114.554 0.041 0.000 2.622 395 T HA -0.133 3.972 4.350 -0.409 0.000 0.266 395 T C 2.349 177.104 174.700 0.092 0.000 1.047 395 T CA 1.591 63.734 62.100 0.072 0.000 1.159 395 T CB -0.206 68.689 68.868 0.044 0.000 0.863 395 T HN 0.460 nan 8.240 nan 0.000 0.422 396 K N 0.668 121.098 120.400 0.050 0.000 2.097 396 K HA -0.124 3.950 4.320 -0.409 0.000 0.206 396 K C 2.434 179.050 176.600 0.027 0.000 1.049 396 K CA 1.373 57.676 56.287 0.027 0.000 0.933 396 K CB -0.144 32.364 32.500 0.013 0.000 0.717 396 K HN 0.337 nan 8.250 nan 0.000 0.442 397 E N 0.035 120.263 120.200 0.046 0.000 2.106 397 E HA -0.175 3.930 4.350 -0.409 0.000 0.192 397 E C 1.699 178.342 176.600 0.072 0.000 0.984 397 E CA 0.974 57.400 56.400 0.044 0.000 0.806 397 E CB -0.302 29.425 29.700 0.045 0.000 0.750 397 E HN 0.379 nan 8.360 nan 0.000 0.458 398 Y N 0.738 121.026 120.300 -0.020 0.000 2.181 398 Y HA -0.217 4.088 4.550 -0.409 0.000 0.288 398 Y C 2.188 178.077 175.900 -0.019 0.000 1.146 398 Y CA 1.411 59.499 58.100 -0.019 0.000 1.164 398 Y CB -0.147 38.300 38.460 -0.021 0.000 0.982 398 Y HN 0.058 nan 8.280 nan 0.000 0.515 399 A N 0.201 122.942 122.820 -0.132 0.000 1.902 399 A HA -0.197 3.877 4.320 -0.409 0.000 0.217 399 A C 1.890 179.366 177.584 -0.180 0.000 1.181 399 A CA 1.958 53.864 52.037 -0.218 0.000 0.623 399 A CB -0.802 18.145 19.000 -0.089 0.000 0.818 399 A HN 0.550 nan 8.150 nan 0.000 0.443 400 D N -0.821 119.520 120.400 -0.099 0.000 2.178 400 D HA -0.121 4.273 4.640 -0.409 0.000 0.202 400 D C 1.904 178.153 176.300 -0.085 0.000 0.974 400 D CA 1.528 55.483 54.000 -0.075 0.000 0.841 400 D CB -0.152 40.625 40.800 -0.039 0.000 0.953 400 D HN 0.594 nan 8.370 nan 0.000 0.478 401 E N 0.678 120.820 120.200 -0.097 0.000 2.106 401 E HA -0.087 4.018 4.350 -0.409 0.000 0.192 401 E C 2.220 178.744 176.600 -0.127 0.000 0.984 401 E CA 0.606 56.957 56.400 -0.082 0.000 0.806 401 E CB -0.307 29.370 29.700 -0.039 0.000 0.750 401 E HN 0.238 nan 8.360 nan 0.000 0.458 402 L N 0.011 121.097 121.223 -0.229 0.000 2.017 402 L HA -0.146 3.949 4.340 -0.409 0.000 0.208 402 L C 2.528 179.319 176.870 -0.132 0.000 1.073 402 L CA 1.212 55.920 54.840 -0.221 0.000 0.745 402 L CB -0.448 41.410 42.059 -0.336 0.000 0.894 402 L HN 0.212 nan 8.230 nan 0.000 0.432 403 I N 0.018 120.516 120.570 -0.121 0.000 2.127 403 I HA -0.350 3.575 4.170 -0.409 0.000 0.241 403 I C 2.719 178.799 176.117 -0.061 0.000 1.075 403 I CA 1.506 62.758 61.300 -0.080 0.000 1.334 403 I CB -0.403 37.555 38.000 -0.070 0.000 1.040 403 I HN 0.272 nan 8.210 nan 0.000 0.405 404 K N 1.435 121.801 120.400 -0.058 0.000 2.160 404 K HA -0.203 3.872 4.320 -0.409 0.000 0.206 404 K C 2.027 178.604 176.600 -0.039 0.000 1.047 404 K CA 1.584 57.846 56.287 -0.042 0.000 0.930 404 K CB -0.086 32.392 32.500 -0.036 0.000 0.720 404 K HN 0.326 nan 8.250 nan 0.000 0.450 405 I N 0.357 120.898 120.570 -0.049 0.000 2.277 405 I HA -0.205 3.720 4.170 -0.409 0.000 0.243 405 I C 2.602 178.695 176.117 -0.040 0.000 1.094 405 I CA 0.746 62.022 61.300 -0.041 0.000 1.393 405 I CB -0.111 37.862 38.000 -0.045 0.000 1.078 405 I HN 0.236 nan 8.210 nan 0.000 0.417 406 M N 0.631 120.202 119.600 -0.049 0.000 2.260 406 M HA -0.279 3.956 4.480 -0.409 0.000 0.261 406 M C 1.490 177.766 176.300 -0.041 0.000 1.066 406 M CA 1.825 57.097 55.300 -0.046 0.000 1.082 406 M CB -0.184 32.385 32.600 -0.052 0.000 1.388 406 M HN 0.109 nan 8.290 nan 0.000 0.419 407 D N -0.693 119.684 120.400 -0.037 0.000 2.363 407 D HA -0.060 4.335 4.640 -0.409 0.000 0.220 407 D C 0.308 176.591 176.300 -0.028 0.000 0.994 407 D CA 0.788 54.769 54.000 -0.032 0.000 0.890 407 D CB 0.209 40.993 40.800 -0.027 0.000 0.906 407 D HN 0.219 nan 8.370 nan 0.000 0.530 408 T N 0.249 114.786 114.554 -0.027 0.000 3.410 408 T HA 0.311 4.416 4.350 -0.409 0.000 0.328 408 T C 0.442 175.128 174.700 -0.022 0.000 1.567 408 T CA -0.664 61.423 62.100 -0.022 0.000 1.626 408 T CB -0.871 67.986 68.868 -0.018 0.000 0.939 408 T HN -0.019 nan 8.240 nan 0.000 0.656 409 I N 0.000 120.555 120.570 -0.025 0.000 2.984 409 I HA 0.000 3.925 4.170 -0.409 0.000 0.288 409 I CA 0.000 61.286 61.300 -0.024 0.000 1.566 409 I CB 0.000 37.983 38.000 -0.028 0.000 1.214 409 I HN 0.000 nan 8.210 nan 0.000 0.494