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 3hqq_1_V DATA FIRST_RESID 1 DATA SEQUENCE SQLAHNLTLS IFDPVANYRA ARIICTIGPS TQSVEALKGL IQSGMSVARM DATA SEQUENCE NFSHGSHEYH QTTINNVRQA AAELGVNIAI ALDTKGPEIR TGQFVGGDAV DATA SEQUENCE MERGATCYVT TDPAFADKGT KDKFYIDYQN LSKVVRPGNY IYIDDGILIL DATA SEQUENCE QVQSHEDEQT LECTVTNSHT ISDRRGVNLP GCDVDLPAVS AKDRVDLQFG DATA SEQUENCE VEQGVDMIFA SFIRSAEQVG DVRKALGPKG RDIMIICKIE NHQGVQNIDS DATA SEQUENCE IIEESDGIMV ARGDLGVEIP AEKVVVAQKI LISKCNVAGK PVICATQMLE DATA SEQUENCE SMTYNPRPTR AEVSDVANAV FNGADCVMLS GETAKGKYPN EVVQYMARIC DATA SEQUENCE LEAQSALNEY VFFNSIKKLQ HIPMSADEAV CSSAVNSVYE TKAKAMVVLS DATA SEQUENCE NTGRSARLVA KYRPNCPIVC VTTRLQTCRQ LNITQGVESV FFDADKLGHD DATA SEQUENCE EGKEHRVAAG VEFAKSKGYV QTGDYCVVIH ADHKVKGYAN QTRILLVE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.595 174.600 -0.009 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 2 Q N 0.606 120.384 119.800 -0.036 0.000 2.224 2 Q HA 0.162 4.502 4.340 0.000 0.000 0.203 2 Q C 1.607 177.615 176.000 0.013 0.000 0.970 2 Q CA 1.785 57.567 55.803 -0.036 0.000 0.865 2 Q CB -0.371 28.319 28.738 -0.081 0.000 0.922 2 Q HN 0.720 nan 8.270 nan 0.000 0.445 3 L N -0.568 120.655 121.223 -0.000 0.000 1.994 3 L HA -0.149 4.192 4.340 0.000 0.000 0.208 3 L C 2.139 179.018 176.870 0.014 0.000 1.071 3 L CA 1.407 56.246 54.840 -0.001 0.000 0.745 3 L CB -0.648 41.405 42.059 -0.010 0.000 0.892 3 L HN 0.413 nan 8.230 nan 0.000 0.431 4 A N -0.923 121.915 122.820 0.029 0.000 1.877 4 A HA -0.337 3.983 4.320 0.000 0.000 0.216 4 A C 2.022 179.627 177.584 0.035 0.000 1.186 4 A CA 1.969 54.022 52.037 0.026 0.000 0.620 4 A CB -1.041 17.979 19.000 0.033 0.000 0.822 4 A HN 0.655 nan 8.150 nan 0.000 0.443 5 H N 0.456 119.510 119.070 -0.027 0.000 2.390 5 H HA -0.142 4.414 4.556 0.000 0.000 0.298 5 H C 1.896 177.201 175.328 -0.038 0.000 1.106 5 H CA 2.069 58.101 56.048 -0.026 0.000 1.297 5 H CB -0.089 29.658 29.762 -0.025 0.000 1.375 5 H HN 0.420 nan 8.280 nan 0.000 0.509 6 N N 0.172 118.861 118.700 -0.018 0.000 2.272 6 N HA -0.126 4.614 4.740 0.000 0.000 0.185 6 N C 1.853 177.287 175.510 -0.126 0.000 1.014 6 N CA 1.102 54.101 53.050 -0.085 0.000 0.870 6 N CB -0.158 38.303 38.487 -0.043 0.000 0.975 6 N HN 0.450 nan 8.380 nan 0.000 0.433 7 L N 0.325 121.488 121.223 -0.100 0.000 2.217 7 L HA -0.064 4.276 4.340 0.000 0.000 0.211 7 L C 2.184 178.986 176.870 -0.112 0.000 1.107 7 L CA 1.219 56.007 54.840 -0.086 0.000 0.783 7 L CB -0.579 41.449 42.059 -0.052 0.000 0.919 7 L HN 0.264 nan 8.230 nan 0.000 0.442 8 T N -2.480 111.975 114.554 -0.164 0.000 3.100 8 T HA 0.139 4.489 4.350 0.000 0.000 0.253 8 T C 0.771 175.356 174.700 -0.192 0.000 1.118 8 T CA -0.172 61.828 62.100 -0.168 0.000 1.058 8 T CB -0.312 68.447 68.868 -0.182 0.000 0.953 8 T HN 0.041 nan 8.240 nan 0.000 0.515 9 L N 1.848 122.937 121.223 -0.222 0.000 2.452 9 L HA 0.526 4.866 4.340 0.000 0.000 0.267 9 L C 0.495 177.277 176.870 -0.146 0.000 1.188 9 L CA -0.546 54.190 54.840 -0.174 0.000 0.821 9 L CB 0.922 42.889 42.059 -0.153 0.000 1.102 9 L HN 0.150 nan 8.230 nan 0.000 0.470 10 S N 0.995 116.613 115.700 -0.135 0.000 2.541 10 S HA 0.383 4.853 4.470 0.000 0.000 0.280 10 S C 0.711 175.190 174.600 -0.202 0.000 1.112 10 S CA -0.898 57.173 58.200 -0.215 0.000 0.925 10 S CB 1.426 64.492 63.200 -0.224 0.000 1.067 10 S HN 0.612 nan 8.310 nan 0.000 0.479 11 I N 1.540 121.907 120.570 -0.338 0.000 2.454 11 I HA 0.019 4.189 4.170 0.000 0.000 0.254 11 I C 0.816 176.988 176.117 0.091 0.000 1.156 11 I CA 1.506 62.716 61.300 -0.151 0.000 1.433 11 I CB -0.431 37.509 38.000 -0.100 0.000 1.082 11 I HN 0.636 nan 8.210 nan 0.000 0.432 12 F N 1.703 121.658 119.950 0.008 0.000 2.773 12 F HA 0.210 4.737 4.527 0.000 0.000 0.304 12 F C 0.251 176.056 175.800 0.008 0.000 1.129 12 F CA -1.111 56.893 58.000 0.007 0.000 1.378 12 F CB -0.391 38.611 39.000 0.004 0.000 1.095 12 F HN 0.028 nan 8.300 nan 0.000 0.565 13 D N 3.462 123.936 120.400 0.122 0.000 2.424 13 D HA 0.088 4.728 4.640 0.000 0.000 0.244 13 D C -1.928 174.422 176.300 0.084 0.000 1.134 13 D CA -1.251 52.797 54.000 0.080 0.000 0.881 13 D CB 0.415 41.238 40.800 0.037 0.000 1.191 13 D HN 0.046 nan 8.370 nan 0.000 0.445 14 P HA 0.046 nan 4.420 nan 0.000 0.275 14 P C -0.011 177.318 177.300 0.047 0.000 1.227 14 P CA -0.536 62.599 63.100 0.058 0.000 0.781 14 P CB 0.808 32.539 31.700 0.052 0.000 0.906 15 V N 0.625 120.562 119.914 0.037 0.000 3.385 15 V HA 0.643 4.763 4.120 0.000 0.000 0.301 15 V C 0.452 176.557 176.094 0.019 0.000 1.082 15 V CA -0.710 61.602 62.300 0.021 0.000 1.085 15 V CB -0.181 31.646 31.823 0.007 0.000 1.152 15 V HN 0.754 nan 8.190 nan 0.000 0.465 16 A N 1.710 124.523 122.820 -0.012 0.000 2.346 16 A HA 0.304 4.624 4.320 0.000 0.000 0.252 16 A C 1.119 178.731 177.584 0.046 0.000 1.089 16 A CA 0.036 52.069 52.037 -0.006 0.000 0.797 16 A CB -0.322 18.591 19.000 -0.146 0.000 1.047 16 A HN 1.128 nan 8.150 nan 0.000 0.494 17 N N -0.924 117.866 118.700 0.149 0.000 2.461 17 N HA 0.079 4.819 4.740 0.000 0.000 0.188 17 N C -0.339 175.366 175.510 0.324 0.000 1.134 17 N CA 0.333 53.513 53.050 0.218 0.000 0.878 17 N CB -0.041 38.595 38.487 0.249 0.000 0.972 17 N HN 0.740 nan 8.380 nan 0.000 0.456 18 Y N -1.308 119.026 120.300 0.056 0.000 2.534 18 Y HA 0.499 5.049 4.550 0.000 0.000 0.345 18 Y C -1.098 174.815 175.900 0.022 0.000 1.031 18 Y CA -1.626 56.498 58.100 0.040 0.000 1.022 18 Y CB 1.249 39.651 38.460 -0.097 0.000 1.292 18 Y HN -0.228 nan 8.280 nan 0.000 0.459 19 R N 2.768 123.264 120.500 -0.006 0.000 2.265 19 R HA 0.681 5.021 4.340 0.000 0.000 0.328 19 R C 0.166 176.463 176.300 -0.006 0.000 0.969 19 R CA 0.230 56.275 56.100 -0.093 0.000 0.832 19 R CB 1.433 31.725 30.300 -0.013 0.000 1.139 19 R HN 1.071 nan 8.270 nan 0.000 0.457 20 A N 4.406 127.170 122.820 -0.093 0.000 1.873 20 A HA 0.050 4.370 4.320 0.000 0.000 0.215 20 A C 0.988 178.594 177.584 0.036 0.000 1.186 20 A CA 1.268 53.329 52.037 0.041 0.000 0.616 20 A CB -0.339 18.671 19.000 0.016 0.000 0.823 20 A HN 0.772 nan 8.150 nan 0.000 0.442 21 A N 0.197 123.018 122.820 0.002 0.000 2.386 21 A HA 0.531 4.851 4.320 0.000 0.000 0.248 21 A C 0.296 177.895 177.584 0.026 0.000 1.082 21 A CA -0.370 51.672 52.037 0.008 0.000 0.789 21 A CB 0.208 19.202 19.000 -0.011 0.000 1.025 21 A HN 0.412 nan 8.150 nan 0.000 0.490 22 R N 0.737 121.255 120.500 0.031 0.000 2.589 22 R HA 0.581 4.921 4.340 0.000 0.000 0.293 22 R C -1.154 175.172 176.300 0.042 0.000 0.963 22 R CA -0.444 55.682 56.100 0.044 0.000 0.905 22 R CB 1.344 31.675 30.300 0.052 0.000 1.144 22 R HN 0.675 nan 8.270 nan 0.000 0.459 23 I N 3.434 124.034 120.570 0.050 0.000 2.377 23 I HA 0.431 4.601 4.170 0.000 0.000 0.293 23 I C 0.150 176.307 176.117 0.067 0.000 0.987 23 I CA -0.587 60.743 61.300 0.052 0.000 1.185 23 I CB 1.497 39.526 38.000 0.048 0.000 1.341 23 I HN 0.296 nan 8.210 nan 0.000 0.455 24 I N 5.049 125.664 120.570 0.075 0.000 2.404 24 I HA 0.439 4.609 4.170 0.000 0.000 0.293 24 I C -0.826 175.350 176.117 0.097 0.000 0.992 24 I CA -0.472 60.891 61.300 0.105 0.000 1.149 24 I CB 1.693 39.778 38.000 0.142 0.000 1.315 24 I HN 0.514 nan 8.210 nan 0.000 0.446 25 C N 3.432 122.793 119.300 0.101 0.000 2.408 25 C HA 0.494 4.954 4.460 0.000 0.000 0.321 25 C C 0.456 175.510 174.990 0.106 0.000 1.245 25 C CA -0.578 58.494 59.018 0.090 0.000 1.523 25 C CB 1.490 29.273 27.740 0.072 0.000 2.178 25 C HN 0.697 nan 8.230 nan 0.000 0.488 26 T N 4.582 119.200 114.554 0.107 0.000 2.817 26 T HA 0.408 4.758 4.350 0.000 0.000 0.293 26 T C 0.038 174.805 174.700 0.112 0.000 0.964 26 T CA -0.162 62.013 62.100 0.124 0.000 1.085 26 T CB 0.286 69.228 68.868 0.123 0.000 0.921 26 T HN 0.382 nan 8.240 nan 0.000 0.502 27 I N 3.423 124.076 120.570 0.139 0.000 2.312 27 I HA 0.548 4.718 4.170 0.000 0.000 0.290 27 I C 0.840 177.066 176.117 0.181 0.000 1.008 27 I CA -0.233 61.148 61.300 0.134 0.000 1.226 27 I CB 0.495 38.568 38.000 0.121 0.000 1.371 27 I HN 0.791 nan 8.210 nan 0.000 0.468 28 G N 6.974 115.859 108.800 0.142 0.000 3.222 28 G HA2 0.548 4.508 3.960 0.000 0.000 0.263 28 G HA3 0.548 4.508 3.960 0.000 0.000 0.263 28 G C -2.408 172.581 174.900 0.149 0.000 1.312 28 G CA -0.622 44.571 45.100 0.154 0.000 0.934 28 G HN 0.251 nan 8.290 nan 0.000 0.577 29 P HA -0.014 nan 4.420 nan 0.000 0.217 29 P C 2.054 179.384 177.300 0.050 0.000 1.150 29 P CA 1.547 64.704 63.100 0.094 0.000 0.832 29 P CB 0.154 31.875 31.700 0.034 0.000 0.787 30 S N -1.158 114.559 115.700 0.028 0.000 2.419 30 S HA -0.081 4.389 4.470 0.000 0.000 0.233 30 S C 1.450 176.062 174.600 0.019 0.000 1.016 30 S CA 1.865 60.071 58.200 0.011 0.000 0.974 30 S CB -0.921 62.276 63.200 -0.005 0.000 0.786 30 S HN 0.375 nan 8.310 nan 0.000 0.492 31 T N -1.633 112.942 114.554 0.035 0.000 3.091 31 T HA 0.300 4.650 4.350 0.000 0.000 0.277 31 T C 1.106 175.822 174.700 0.026 0.000 0.996 31 T CA -0.359 61.760 62.100 0.032 0.000 0.897 31 T CB 0.230 69.122 68.868 0.040 0.000 1.109 31 T HN 0.177 nan 8.240 nan 0.000 0.534 32 Q N 2.240 122.053 119.800 0.020 0.000 2.167 32 Q HA -0.001 4.339 4.340 0.000 0.000 0.202 32 Q C 1.176 177.157 176.000 -0.031 0.000 0.970 32 Q CA 0.797 56.587 55.803 -0.022 0.000 0.855 32 Q CB 0.022 28.718 28.738 -0.071 0.000 0.911 32 Q HN 0.669 nan 8.270 nan 0.000 0.438 33 S N -1.078 114.613 115.700 -0.015 0.000 2.572 33 S HA 0.037 4.507 4.470 0.000 0.000 0.279 33 S C 1.240 175.835 174.600 -0.008 0.000 1.341 33 S CA -0.510 57.682 58.200 -0.014 0.000 1.043 33 S CB 1.485 64.681 63.200 -0.006 0.000 0.887 33 S HN 0.113 nan 8.310 nan 0.000 0.516 34 V N 2.260 122.168 119.914 -0.010 0.000 2.392 34 V HA -0.118 4.002 4.120 0.000 0.000 0.249 34 V C 2.787 178.882 176.094 0.002 0.000 1.059 34 V CA 2.378 64.675 62.300 -0.005 0.000 1.051 34 V CB -1.160 30.659 31.823 -0.006 0.000 0.658 34 V HN 0.958 nan 8.190 nan 0.000 0.455 35 E N 0.317 120.518 120.200 0.002 0.000 2.077 35 E HA -0.150 4.200 4.350 0.000 0.000 0.193 35 E C 2.218 178.824 176.600 0.010 0.000 0.989 35 E CA 1.508 57.912 56.400 0.006 0.000 0.800 35 E CB -0.530 29.173 29.700 0.005 0.000 0.746 35 E HN 0.547 nan 8.360 nan 0.000 0.452 36 A N 0.182 123.007 122.820 0.009 0.000 1.902 36 A HA -0.140 4.180 4.320 0.000 0.000 0.217 36 A C 2.263 179.858 177.584 0.019 0.000 1.181 36 A CA 1.246 53.291 52.037 0.014 0.000 0.623 36 A CB -0.682 18.325 19.000 0.013 0.000 0.818 36 A HN 0.295 nan 8.150 nan 0.000 0.443 37 L N -1.182 120.051 121.223 0.016 0.000 2.083 37 L HA -0.185 4.155 4.340 0.000 0.000 0.209 37 L C 2.593 179.476 176.870 0.022 0.000 1.083 37 L CA 1.710 56.562 54.840 0.020 0.000 0.752 37 L CB -0.354 41.714 42.059 0.015 0.000 0.899 37 L HN 0.322 nan 8.230 nan 0.000 0.433 38 K N -0.025 120.386 120.400 0.018 0.000 2.097 38 K HA -0.114 4.206 4.320 0.000 0.000 0.206 38 K C 2.055 178.669 176.600 0.024 0.000 1.049 38 K CA 1.273 57.572 56.287 0.019 0.000 0.933 38 K CB -0.423 32.086 32.500 0.015 0.000 0.717 38 K HN 0.348 nan 8.250 nan 0.000 0.442 39 G N 0.504 109.318 108.800 0.024 0.000 2.418 39 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 39 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 39 G C 1.298 176.218 174.900 0.034 0.000 1.158 39 G CA 0.512 45.630 45.100 0.029 0.000 0.771 39 G HN 0.092 nan 8.290 nan 0.000 0.545 40 L N 0.469 121.713 121.223 0.035 0.000 2.046 40 L HA 0.107 4.448 4.340 0.000 0.000 0.208 40 L C 2.789 179.684 176.870 0.041 0.000 1.077 40 L CA 1.084 55.948 54.840 0.040 0.000 0.747 40 L CB -0.521 41.562 42.059 0.041 0.000 0.896 40 L HN 0.205 nan 8.230 nan 0.000 0.432 41 I N -1.253 119.340 120.570 0.037 0.000 2.226 41 I HA -0.331 3.839 4.170 0.000 0.000 0.245 41 I C 2.452 178.593 176.117 0.040 0.000 1.100 41 I CA 1.141 62.464 61.300 0.039 0.000 1.374 41 I CB -0.202 37.819 38.000 0.035 0.000 1.057 41 I HN 0.368 nan 8.210 nan 0.000 0.413 42 Q N -0.239 119.583 119.800 0.036 0.000 2.167 42 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 42 Q C 2.304 178.324 176.000 0.035 0.000 0.970 42 Q CA 1.498 57.322 55.803 0.034 0.000 0.855 42 Q CB -0.084 28.671 28.738 0.029 0.000 0.911 42 Q HN 0.406 nan 8.270 nan 0.000 0.438 43 S N -1.061 114.661 115.700 0.037 0.000 2.453 43 S HA 0.032 4.502 4.470 0.000 0.000 0.231 43 S C 1.167 175.791 174.600 0.040 0.000 1.005 43 S CA 0.909 59.131 58.200 0.038 0.000 0.949 43 S CB 0.398 63.624 63.200 0.044 0.000 0.774 43 S HN 0.656 nan 8.310 nan 0.000 0.510 44 G N 1.074 109.900 108.800 0.044 0.000 2.200 44 G HA2 -0.156 3.804 3.960 0.000 0.000 0.145 44 G HA3 -0.156 3.804 3.960 0.000 0.000 0.145 44 G C -0.045 174.886 174.900 0.052 0.000 1.021 44 G CA -0.202 44.927 45.100 0.048 0.000 0.720 44 G HN 0.408 nan 8.290 nan 0.000 0.494 45 M N 1.353 120.984 119.600 0.052 0.000 2.188 45 M HA 0.599 5.079 4.480 0.000 0.000 0.354 45 M C 0.940 177.274 176.300 0.056 0.000 1.342 45 M CA 0.426 55.759 55.300 0.055 0.000 1.117 45 M CB 0.996 33.628 32.600 0.053 0.000 1.670 45 M HN -0.031 nan 8.290 nan 0.000 0.466 46 S N 3.317 119.053 115.700 0.061 0.000 2.506 46 S HA 0.231 4.701 4.470 0.000 0.000 0.219 46 S C -0.045 174.590 174.600 0.059 0.000 1.031 46 S CA -0.316 57.920 58.200 0.060 0.000 0.911 46 S CB 0.494 63.733 63.200 0.064 0.000 0.812 46 S HN 0.642 nan 8.310 nan 0.000 0.497 47 V N 1.623 121.579 119.914 0.070 0.000 2.638 47 V HA 0.779 4.899 4.120 0.000 0.000 0.306 47 V C -0.666 175.472 176.094 0.074 0.000 1.052 47 V CA -1.130 61.214 62.300 0.073 0.000 0.885 47 V CB 1.459 33.351 31.823 0.116 0.000 0.999 47 V HN 0.259 nan 8.190 nan 0.000 0.424 48 A N 4.584 127.434 122.820 0.050 0.000 2.276 48 A HA 0.802 5.122 4.320 0.000 0.000 0.316 48 A C -0.139 177.472 177.584 0.045 0.000 1.229 48 A CA -0.619 51.453 52.037 0.057 0.000 0.851 48 A CB 0.710 19.738 19.000 0.048 0.000 1.165 48 A HN 0.867 nan 8.150 nan 0.000 0.513 49 R N 3.291 123.843 120.500 0.087 0.000 2.338 49 R HA 0.634 4.974 4.340 0.000 0.000 0.317 49 R C -1.060 175.315 176.300 0.125 0.000 0.968 49 R CA -0.384 55.768 56.100 0.086 0.000 0.849 49 R CB 0.751 31.178 30.300 0.211 0.000 1.128 49 R HN 0.783 nan 8.270 nan 0.000 0.448 50 M N 3.546 123.209 119.600 0.105 0.000 2.205 50 M HA 0.254 4.734 4.480 0.000 0.000 0.344 50 M C -0.410 175.989 176.300 0.165 0.000 1.085 50 M CA -0.855 54.543 55.300 0.163 0.000 1.001 50 M CB 1.670 34.355 32.600 0.142 0.000 1.626 50 M HN 0.409 nan 8.290 nan 0.000 0.442 51 N N 2.148 120.992 118.700 0.240 0.000 2.426 51 N HA 0.260 5.000 4.740 0.000 0.000 0.257 51 N C -0.575 175.086 175.510 0.252 0.000 1.002 51 N CA -0.249 52.964 53.050 0.272 0.000 0.942 51 N CB 0.569 39.255 38.487 0.330 0.000 1.112 51 N HN 0.507 nan 8.380 nan 0.000 0.499 52 F N 1.209 121.136 119.950 -0.039 0.000 2.811 52 F HA 0.129 4.656 4.527 0.000 0.000 0.301 52 F C 2.067 177.878 175.800 0.019 0.000 1.151 52 F CA 0.160 58.155 58.000 -0.009 0.000 1.412 52 F CB 0.076 39.038 39.000 -0.063 0.000 1.113 52 F HN 0.459 nan 8.300 nan 0.000 0.579 53 S N -1.661 114.064 115.700 0.042 0.000 2.481 53 S HA -0.053 4.417 4.470 0.000 0.000 0.231 53 S C 0.145 174.477 174.600 -0.446 0.000 0.996 53 S CA 0.680 58.733 58.200 -0.245 0.000 0.942 53 S CB -0.403 62.549 63.200 -0.414 0.000 0.768 53 S HN 0.392 nan 8.310 nan 0.000 0.520 54 H N -1.139 117.975 119.070 0.073 0.000 2.797 54 H HA 0.608 5.164 4.556 0.000 0.000 0.372 54 H C 0.668 175.947 175.328 -0.082 0.000 1.168 54 H CA -0.084 55.950 56.048 -0.023 0.000 1.163 54 H CB 1.368 31.108 29.762 -0.035 0.000 1.778 54 H HN 0.217 nan 8.280 nan 0.000 0.551 55 G N 0.626 109.322 108.800 -0.173 0.000 2.642 55 G HA2 0.054 4.014 3.960 0.000 0.000 0.231 55 G HA3 0.054 4.014 3.960 0.000 0.000 0.231 55 G C -0.489 174.261 174.900 -0.251 0.000 1.338 55 G CA -0.216 44.622 45.100 -0.437 0.000 0.883 55 G HN 1.277 nan 8.290 nan 0.000 0.570 56 S N -3.298 112.246 115.700 -0.260 0.000 2.672 56 S HA 0.647 5.117 4.470 0.000 0.000 0.271 56 S C 0.525 175.082 174.600 -0.071 0.000 1.171 56 S CA 0.322 58.446 58.200 -0.127 0.000 0.817 56 S CB 1.249 64.387 63.200 -0.103 0.000 1.150 56 S HN 0.931 nan 8.310 nan 0.000 0.478 57 H N 0.171 119.084 119.070 -0.260 0.000 2.387 57 H HA -0.039 4.517 4.556 0.000 0.000 0.299 57 H C 1.983 177.213 175.328 -0.164 0.000 1.090 57 H CA 1.621 57.399 56.048 -0.451 0.000 1.332 57 H CB 0.149 29.554 29.762 -0.595 0.000 1.386 57 H HN 0.769 nan 8.280 nan 0.000 0.516 58 E N 0.580 120.815 120.200 0.058 0.000 2.051 58 E HA -0.218 4.132 4.350 0.000 0.000 0.192 58 E C 1.937 178.564 176.600 0.044 0.000 0.991 58 E CA 0.931 57.373 56.400 0.069 0.000 0.799 58 E CB -0.078 29.649 29.700 0.045 0.000 0.748 58 E HN 0.455 nan 8.360 nan 0.000 0.449 59 Y N 0.756 120.969 120.300 -0.145 0.000 2.145 59 Y HA -0.247 4.303 4.550 0.000 0.000 0.286 59 Y C 2.286 178.067 175.900 -0.199 0.000 1.145 59 Y CA 2.068 60.037 58.100 -0.218 0.000 1.148 59 Y CB -0.188 38.047 38.460 -0.374 0.000 0.981 59 Y HN 0.199 nan 8.280 nan 0.000 0.507 60 H N -0.700 118.388 119.070 0.030 0.000 2.423 60 H HA -0.138 4.418 4.556 0.000 0.000 0.297 60 H C 2.062 177.445 175.328 0.092 0.000 1.075 60 H CA 1.585 57.640 56.048 0.012 0.000 1.342 60 H CB -0.281 29.417 29.762 -0.105 0.000 1.395 60 H HN 0.401 nan 8.280 nan 0.000 0.530 61 Q N 0.719 120.668 119.800 0.248 0.000 2.084 61 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 61 Q C 2.074 178.116 176.000 0.069 0.000 0.978 61 Q CA 1.971 57.915 55.803 0.236 0.000 0.844 61 Q CB -0.225 28.675 28.738 0.269 0.000 0.898 61 Q HN 0.300 nan 8.270 nan 0.000 0.426 62 T N -0.421 114.111 114.554 -0.036 0.000 2.746 62 T HA -0.137 4.213 4.350 0.000 0.000 0.267 62 T C 1.717 176.354 174.700 -0.104 0.000 1.039 62 T CA 1.699 63.737 62.100 -0.104 0.000 1.142 62 T CB -0.577 68.159 68.868 -0.219 0.000 0.866 62 T HN 0.374 nan 8.240 nan 0.000 0.444 63 T N 1.939 116.419 114.554 -0.123 0.000 2.746 63 T HA 0.039 4.389 4.350 0.000 0.000 0.267 63 T C 1.968 176.674 174.700 0.010 0.000 1.039 63 T CA 0.853 62.920 62.100 -0.055 0.000 1.142 63 T CB -0.391 68.484 68.868 0.012 0.000 0.866 63 T HN 0.321 nan 8.240 nan 0.000 0.444 64 I N 1.514 122.112 120.570 0.047 0.000 2.179 64 I HA -0.199 3.971 4.170 0.000 0.000 0.242 64 I C 2.340 178.460 176.117 0.006 0.000 1.088 64 I CA 0.986 62.308 61.300 0.037 0.000 1.357 64 I CB -0.324 37.707 38.000 0.051 0.000 1.051 64 I HN 0.174 nan 8.210 nan 0.000 0.409 65 N N 1.037 119.738 118.700 0.002 0.000 2.142 65 N HA -0.151 4.589 4.740 0.000 0.000 0.186 65 N C 1.552 177.054 175.510 -0.014 0.000 1.023 65 N CA 1.256 54.300 53.050 -0.009 0.000 0.852 65 N CB -0.690 37.792 38.487 -0.009 0.000 0.998 65 N HN 0.316 nan 8.380 nan 0.000 0.424 66 N N 0.417 119.105 118.700 -0.020 0.000 2.166 66 N HA -0.065 4.675 4.740 0.000 0.000 0.186 66 N C 1.787 177.291 175.510 -0.009 0.000 1.019 66 N CA 0.432 53.470 53.050 -0.019 0.000 0.856 66 N CB -0.499 37.969 38.487 -0.032 0.000 0.993 66 N HN 0.041 nan 8.380 nan 0.000 0.426 67 V N 0.994 120.905 119.914 -0.004 0.000 2.307 67 V HA -0.171 3.949 4.120 0.000 0.000 0.245 67 V C 2.273 178.364 176.094 -0.004 0.000 1.045 67 V CA 1.501 63.803 62.300 0.002 0.000 1.024 67 V CB -0.353 31.476 31.823 0.009 0.000 0.651 67 V HN 0.219 nan 8.190 nan 0.000 0.449 68 R N -0.440 120.053 120.500 -0.011 0.000 2.081 68 R HA -0.198 4.142 4.340 0.000 0.000 0.235 68 R C 2.464 178.756 176.300 -0.014 0.000 1.131 68 R CA 1.743 57.833 56.100 -0.017 0.000 0.960 68 R CB -0.349 29.936 30.300 -0.024 0.000 0.856 68 R HN 0.574 nan 8.270 nan 0.000 0.436 69 Q N 0.072 119.865 119.800 -0.012 0.000 2.084 69 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 69 Q C 2.000 177.997 176.000 -0.005 0.000 0.978 69 Q CA 1.644 57.441 55.803 -0.009 0.000 0.844 69 Q CB -0.046 28.686 28.738 -0.010 0.000 0.898 69 Q HN 0.390 nan 8.270 nan 0.000 0.426 70 A N 0.685 123.504 122.820 -0.002 0.000 1.898 70 A HA -0.094 4.226 4.320 0.000 0.000 0.216 70 A C 2.254 179.842 177.584 0.006 0.000 1.181 70 A CA 1.618 53.657 52.037 0.003 0.000 0.620 70 A CB -0.873 18.131 19.000 0.006 0.000 0.819 70 A HN 0.537 nan 8.150 nan 0.000 0.442 71 A N -0.131 122.691 122.820 0.004 0.000 1.902 71 A HA 0.175 4.495 4.320 0.000 0.000 0.217 71 A C 2.496 180.081 177.584 0.003 0.000 1.181 71 A CA 2.032 54.072 52.037 0.005 0.000 0.623 71 A CB -0.984 18.016 19.000 -0.000 0.000 0.818 71 A HN 1.036 nan 8.150 nan 0.000 0.443 72 A N -0.331 122.487 122.820 -0.004 0.000 1.902 72 A HA -0.173 4.147 4.320 0.000 0.000 0.217 72 A C 1.904 179.489 177.584 0.002 0.000 1.181 72 A CA 1.700 53.733 52.037 -0.005 0.000 0.623 72 A CB -0.521 18.472 19.000 -0.011 0.000 0.818 72 A HN 0.616 nan 8.150 nan 0.000 0.443 73 E N -0.743 119.459 120.200 0.003 0.000 2.204 73 E HA -0.046 4.304 4.350 0.000 0.000 0.195 73 E C 1.246 177.853 176.600 0.011 0.000 0.990 73 E CA 0.720 57.123 56.400 0.006 0.000 0.821 73 E CB -0.089 29.614 29.700 0.005 0.000 0.750 73 E HN 0.598 nan 8.360 nan 0.000 0.477 74 L N -0.832 120.400 121.223 0.014 0.000 2.693 74 L HA 0.237 4.577 4.340 0.000 0.000 0.235 74 L C 0.869 177.755 176.870 0.027 0.000 1.127 74 L CA -0.007 54.845 54.840 0.021 0.000 0.914 74 L CB 0.573 42.646 42.059 0.023 0.000 1.193 74 L HN 0.169 nan 8.230 nan 0.000 0.502 75 G N 1.691 110.506 108.800 0.024 0.000 2.338 75 G HA2 -0.223 3.737 3.960 0.000 0.000 0.296 75 G HA3 -0.223 3.737 3.960 0.000 0.000 0.296 75 G C -0.046 174.879 174.900 0.041 0.000 1.040 75 G CA 0.508 45.627 45.100 0.031 0.000 1.004 75 G HN 0.286 nan 8.290 nan 0.000 0.509 76 V N -3.844 116.089 119.914 0.031 0.000 3.130 76 V HA 0.788 4.908 4.120 0.000 0.000 0.310 76 V C -0.335 175.769 176.094 0.017 0.000 1.158 76 V CA -1.959 60.363 62.300 0.038 0.000 1.029 76 V CB 2.248 34.099 31.823 0.046 0.000 1.057 76 V HN 0.160 nan 8.190 nan 0.000 0.436 77 N N 2.145 120.855 118.700 0.016 0.000 2.424 77 N HA 0.596 5.336 4.740 0.000 0.000 0.271 77 N C -1.380 174.134 175.510 0.007 0.000 0.985 77 N CA -0.326 52.721 53.050 -0.005 0.000 0.921 77 N CB 1.995 40.470 38.487 -0.019 0.000 1.149 77 N HN 0.574 nan 8.380 nan 0.000 0.492 78 I N 1.581 122.151 120.570 0.000 0.000 2.406 78 I HA 0.318 4.488 4.170 0.000 0.000 0.290 78 I C 0.574 176.690 176.117 -0.001 0.000 0.999 78 I CA -1.069 60.237 61.300 0.010 0.000 1.124 78 I CB 1.086 39.094 38.000 0.014 0.000 1.289 78 I HN 0.378 nan 8.210 nan 0.000 0.441 79 A N 7.587 130.411 122.820 0.006 0.000 2.445 79 A HA 0.552 4.872 4.320 0.000 0.000 0.242 79 A C -0.086 177.486 177.584 -0.020 0.000 1.075 79 A CA 0.008 52.041 52.037 -0.007 0.000 0.777 79 A CB 0.206 19.211 19.000 0.007 0.000 1.013 79 A HN 0.648 nan 8.150 nan 0.000 0.493 80 I N 1.424 121.966 120.570 -0.047 0.000 2.406 80 I HA 0.515 4.685 4.170 0.000 0.000 0.290 80 I C 0.398 176.433 176.117 -0.137 0.000 0.999 80 I CA -0.132 61.130 61.300 -0.063 0.000 1.124 80 I CB 1.846 39.818 38.000 -0.047 0.000 1.289 80 I HN 0.704 nan 8.210 nan 0.000 0.441 81 A N 7.357 130.053 122.820 -0.207 0.000 2.342 81 A HA 0.709 5.029 4.320 0.000 0.000 0.323 81 A C -1.081 176.278 177.584 -0.375 0.000 1.125 81 A CA -0.525 51.240 52.037 -0.453 0.000 0.785 81 A CB 1.319 19.772 19.000 -0.913 0.000 1.221 81 A HN 0.752 nan 8.150 nan 0.000 0.463 82 L N 2.472 123.467 121.223 -0.380 0.000 2.280 82 L HA 0.406 4.746 4.340 0.000 0.000 0.287 82 L C -0.929 175.780 176.870 -0.268 0.000 1.023 82 L CA -0.523 54.132 54.840 -0.309 0.000 0.819 82 L CB 0.964 42.790 42.059 -0.388 0.000 1.212 82 L HN 0.685 nan 8.230 nan 0.000 0.420 83 D N 4.287 124.625 120.400 -0.103 0.000 2.456 83 D HA 0.125 4.765 4.640 0.000 0.000 0.219 83 D C 0.009 176.362 176.300 0.089 0.000 1.126 83 D CA -0.153 53.895 54.000 0.080 0.000 0.890 83 D CB 1.091 42.020 40.800 0.215 0.000 1.025 83 D HN 0.615 nan 8.370 nan 0.000 0.511 84 T N 0.596 115.170 114.554 0.032 0.000 2.900 84 T HA 0.044 4.394 4.350 0.000 0.000 0.307 84 T C 1.322 176.081 174.700 0.098 0.000 1.065 84 T CA -0.376 61.748 62.100 0.040 0.000 1.105 84 T CB 1.950 70.821 68.868 0.005 0.000 0.979 84 T HN 0.356 nan 8.240 nan 0.000 0.544 85 K N 1.931 122.398 120.400 0.111 0.000 2.025 85 K HA 0.158 4.478 4.320 0.000 0.000 0.207 85 K C 1.181 177.794 176.600 0.022 0.000 1.049 85 K CA 1.096 57.412 56.287 0.049 0.000 0.933 85 K CB -1.005 31.520 32.500 0.043 0.000 0.714 85 K HN 1.191 nan 8.250 nan 0.000 0.438 86 G N 0.864 109.689 108.800 0.041 0.000 2.829 86 G HA2 -0.180 3.780 3.960 0.000 0.000 0.628 86 G HA3 -0.180 3.780 3.960 0.000 0.000 0.628 86 G C -2.706 172.201 174.900 0.012 0.000 1.412 86 G CA -0.466 44.660 45.100 0.044 0.000 0.864 86 G HN 0.218 nan 8.290 nan 0.000 0.544 87 P HA 0.316 nan 4.420 nan 0.000 0.271 87 P C -0.286 176.947 177.300 -0.111 0.000 1.216 87 P CA 0.520 63.621 63.100 0.001 0.000 0.771 87 P CB 0.854 32.599 31.700 0.075 0.000 0.864 88 E N 1.932 122.071 120.200 -0.101 0.000 2.288 88 E HA 0.508 4.858 4.350 0.000 0.000 0.268 88 E C -0.442 176.092 176.600 -0.109 0.000 0.885 88 E CA -0.881 55.435 56.400 -0.141 0.000 0.767 88 E CB 1.931 31.578 29.700 -0.089 0.000 1.220 88 E HN 0.375 nan 8.360 nan 0.000 0.427 89 I N 2.617 123.110 120.570 -0.129 0.000 2.336 89 I HA 0.384 4.554 4.170 0.000 0.000 0.292 89 I C 0.075 176.182 176.117 -0.017 0.000 0.991 89 I CA -0.464 60.794 61.300 -0.071 0.000 1.227 89 I CB 0.791 38.735 38.000 -0.092 0.000 1.366 89 I HN 0.225 nan 8.210 nan 0.000 0.466 90 R N 3.141 123.649 120.500 0.013 0.000 2.795 90 R HA 0.469 4.809 4.340 0.000 0.000 0.275 90 R C -0.312 176.024 176.300 0.061 0.000 0.981 90 R CA -0.751 55.376 56.100 0.046 0.000 0.917 90 R CB 2.544 32.873 30.300 0.048 0.000 1.202 90 R HN 0.725 nan 8.270 nan 0.000 0.469 91 T N -1.122 113.504 114.554 0.120 0.000 2.766 91 T HA 0.291 4.641 4.350 0.000 0.000 0.295 91 T C 0.920 175.692 174.700 0.119 0.000 1.024 91 T CA -0.324 61.877 62.100 0.168 0.000 1.018 91 T CB 1.032 70.059 68.868 0.265 0.000 1.002 91 T HN 0.614 nan 8.240 nan 0.000 0.532 92 G N -0.016 108.877 108.800 0.155 0.000 2.504 92 G HA2 0.441 4.401 3.960 0.000 0.000 0.257 92 G HA3 0.441 4.401 3.960 0.000 0.000 0.257 92 G C -0.382 174.364 174.900 -0.256 0.000 1.451 92 G CA -0.888 44.276 45.100 0.106 0.000 1.059 92 G HN 0.875 nan 8.290 nan 0.000 0.550 93 Q N -0.806 118.848 119.800 -0.244 0.000 2.260 93 Q HA 0.426 4.766 4.340 0.000 0.000 0.242 93 Q C -1.344 174.348 176.000 -0.512 0.000 0.932 93 Q CA 0.015 55.648 55.803 -0.284 0.000 0.891 93 Q CB 1.597 30.276 28.738 -0.098 0.000 1.222 93 Q HN 0.340 nan 8.270 nan 0.000 0.453 94 F N -0.302 119.668 119.950 0.033 0.000 2.458 94 F HA 0.301 4.828 4.527 -0.000 0.000 0.330 94 F C 0.214 176.029 175.800 0.024 0.000 1.082 94 F CA -1.195 56.821 58.000 0.026 0.000 0.995 94 F CB 0.958 39.935 39.000 -0.039 0.000 1.170 94 F HN 0.173 nan 8.300 nan 0.000 0.478 95 V N 2.051 122.096 119.914 0.218 0.000 2.673 95 V HA 0.299 4.419 4.120 0.000 0.000 0.303 95 V C 0.969 177.128 176.094 0.107 0.000 1.046 95 V CA 1.050 63.426 62.300 0.126 0.000 1.126 95 V CB 0.369 32.257 31.823 0.109 0.000 0.934 95 V HN 1.072 nan 8.190 nan 0.000 0.487 96 G N 3.578 112.419 108.800 0.068 0.000 2.155 96 G HA2 -0.052 3.908 3.960 0.000 0.000 0.257 96 G HA3 -0.052 3.908 3.960 0.000 0.000 0.257 96 G C 1.193 176.123 174.900 0.050 0.000 0.983 96 G CA 0.693 45.822 45.100 0.047 0.000 0.676 96 G HN 2.264 nan 8.290 nan 0.000 0.528 97 G N -1.116 107.731 108.800 0.077 0.000 2.284 97 G HA2 -0.120 3.840 3.960 0.000 0.000 0.261 97 G HA3 -0.120 3.840 3.960 0.000 0.000 0.261 97 G C 0.152 175.119 174.900 0.112 0.000 0.997 97 G CA 1.351 46.500 45.100 0.082 0.000 0.621 97 G HN 1.741 nan 8.290 nan 0.000 0.534 98 D N -0.718 119.733 120.400 0.084 0.000 2.579 98 D HA 0.808 5.448 4.640 0.000 0.000 0.257 98 D C -0.564 175.644 176.300 -0.154 0.000 1.176 98 D CA 0.546 54.528 54.000 -0.029 0.000 0.914 98 D CB 1.508 42.271 40.800 -0.062 0.000 1.431 98 D HN 1.172 nan 8.370 nan 0.000 0.454 99 A N 1.008 123.575 122.820 -0.422 0.000 2.480 99 A HA 0.507 4.827 4.320 0.000 0.000 0.289 99 A C -1.556 175.772 177.584 -0.426 0.000 1.044 99 A CA -0.625 51.117 52.037 -0.492 0.000 0.761 99 A CB 1.324 19.783 19.000 -0.902 0.000 1.289 99 A HN 0.330 nan 8.150 nan 0.000 0.401 100 V N 4.625 124.390 119.914 -0.248 0.000 2.322 100 V HA 0.233 4.353 4.120 0.000 0.000 0.258 100 V C -0.042 175.968 176.094 -0.140 0.000 1.074 100 V CA -0.136 62.056 62.300 -0.181 0.000 0.909 100 V CB 0.480 32.236 31.823 -0.112 0.000 1.090 100 V HN 0.819 nan 8.190 nan 0.000 0.486 101 M N 4.728 124.237 119.600 -0.152 0.000 2.108 101 M HA 0.394 4.874 4.480 0.000 0.000 0.347 101 M C 0.276 176.557 176.300 -0.031 0.000 1.326 101 M CA 0.222 55.473 55.300 -0.081 0.000 1.126 101 M CB 0.377 32.932 32.600 -0.076 0.000 1.606 101 M HN 0.579 nan 8.290 nan 0.000 0.462 102 E N 2.227 122.418 120.200 -0.014 0.000 2.248 102 E HA 0.391 4.741 4.350 0.000 0.000 0.272 102 E C -0.189 176.416 176.600 0.007 0.000 1.008 102 E CA -0.896 55.502 56.400 -0.003 0.000 0.856 102 E CB 2.021 31.718 29.700 -0.004 0.000 1.120 102 E HN 0.458 nan 8.360 nan 0.000 0.397 103 R N 0.533 121.038 120.500 0.009 0.000 2.537 103 R HA 0.123 4.463 4.340 0.000 0.000 0.280 103 R C 0.763 177.069 176.300 0.010 0.000 1.058 103 R CA 1.332 57.438 56.100 0.011 0.000 1.057 103 R CB 0.046 30.350 30.300 0.008 0.000 0.973 103 R HN 0.856 nan 8.270 nan 0.000 0.438 104 G N 2.177 110.984 108.800 0.012 0.000 2.268 104 G HA2 -0.333 3.627 3.960 0.000 0.000 0.240 104 G HA3 -0.333 3.627 3.960 0.000 0.000 0.240 104 G C 0.179 175.082 174.900 0.004 0.000 1.010 104 G CA 0.119 45.224 45.100 0.009 0.000 0.618 104 G HN 0.972 nan 8.290 nan 0.000 0.516 105 A N 0.388 123.211 122.820 0.006 0.000 2.466 105 A HA 0.584 4.904 4.320 0.000 0.000 0.238 105 A C 0.697 178.272 177.584 -0.014 0.000 1.074 105 A CA 1.499 53.538 52.037 0.004 0.000 0.774 105 A CB 0.224 19.231 19.000 0.012 0.000 1.015 105 A HN 0.847 nan 8.150 nan 0.000 0.498 106 T N 1.199 115.737 114.554 -0.027 0.000 2.799 106 T HA 0.507 4.857 4.350 0.000 0.000 0.286 106 T C 0.069 174.701 174.700 -0.113 0.000 0.973 106 T CA 0.118 62.157 62.100 -0.102 0.000 1.035 106 T CB 0.168 68.972 68.868 -0.108 0.000 0.932 106 T HN 1.184 nan 8.240 nan 0.000 0.469 107 C N 2.543 121.713 119.300 -0.217 0.000 3.154 107 C HA 0.859 5.319 4.460 0.000 0.000 0.312 107 C C -1.749 172.968 174.990 -0.455 0.000 1.349 107 C CA -1.226 57.704 59.018 -0.146 0.000 1.518 107 C CB 0.322 28.123 27.740 0.103 0.000 1.934 107 C HN 0.804 nan 8.230 nan 0.000 0.462 108 Y N 0.873 121.146 120.300 -0.045 0.000 2.361 108 Y HA 0.592 5.142 4.550 0.000 0.000 0.337 108 Y C 0.296 176.005 175.900 -0.319 0.000 0.965 108 Y CA -0.690 57.322 58.100 -0.148 0.000 1.091 108 Y CB 2.065 40.444 38.460 -0.136 0.000 1.182 108 Y HN 0.827 nan 8.280 nan 0.000 0.450 109 V N 0.498 120.249 119.914 -0.272 0.000 2.417 109 V HA 0.836 4.956 4.120 0.000 0.000 0.291 109 V C -0.485 175.452 176.094 -0.262 0.000 1.024 109 V CA -0.274 61.734 62.300 -0.488 0.000 0.861 109 V CB 1.430 32.939 31.823 -0.524 0.000 0.985 109 V HN 0.772 nan 8.190 nan 0.000 0.436 110 T N 2.573 116.982 114.554 -0.241 0.000 2.907 110 T HA 0.570 4.920 4.350 0.000 0.000 0.292 110 T C 0.790 175.471 174.700 -0.030 0.000 1.043 110 T CA 0.320 62.349 62.100 -0.118 0.000 1.003 110 T CB 1.870 70.637 68.868 -0.168 0.000 1.084 110 T HN 1.161 nan 8.240 nan 0.000 0.483 111 T N 0.021 114.578 114.554 0.005 0.000 3.105 111 T HA 0.211 4.561 4.350 0.000 0.000 0.253 111 T C 0.366 175.243 174.700 0.295 0.000 1.047 111 T CA -0.371 61.769 62.100 0.066 0.000 0.944 111 T CB -0.151 68.697 68.868 -0.034 0.000 1.016 111 T HN 0.525 nan 8.240 nan 0.000 0.544 112 D N 3.707 124.262 120.400 0.259 0.000 2.412 112 D HA 0.095 4.735 4.640 0.000 0.000 0.257 112 D C -1.029 175.448 176.300 0.294 0.000 1.217 112 D CA -2.167 51.989 54.000 0.261 0.000 0.897 112 D CB 1.521 42.470 40.800 0.248 0.000 1.132 112 D HN 0.105 nan 8.370 nan 0.000 0.493 113 P HA -0.080 nan 4.420 nan 0.000 0.223 113 P C 1.087 178.264 177.300 -0.206 0.000 1.151 113 P CA 0.576 63.590 63.100 -0.143 0.000 0.787 113 P CB 0.079 31.758 31.700 -0.035 0.000 0.788 114 A N -0.344 122.438 122.820 -0.063 0.000 2.054 114 A HA -0.187 4.133 4.320 0.000 0.000 0.223 114 A C 1.638 179.006 177.584 -0.360 0.000 1.169 114 A CA 1.469 53.397 52.037 -0.181 0.000 0.655 114 A CB -1.820 17.087 19.000 -0.155 0.000 0.812 114 A HN 0.193 nan 8.150 nan 0.000 0.462 115 F N -1.148 118.708 119.950 -0.157 0.000 2.693 115 F HA 0.343 4.870 4.527 0.000 0.000 0.303 115 F C 2.195 177.883 175.800 -0.186 0.000 1.097 115 F CA 0.233 58.173 58.000 -0.100 0.000 1.330 115 F CB 0.071 39.092 39.000 0.036 0.000 1.067 115 F HN 0.230 nan 8.300 nan 0.000 0.565 116 A N 0.266 122.878 122.820 -0.346 0.000 2.015 116 A HA -0.175 4.145 4.320 0.000 0.000 0.219 116 A C 1.477 178.970 177.584 -0.153 0.000 1.163 116 A CA 1.935 53.724 52.037 -0.413 0.000 0.646 116 A CB -0.498 18.134 19.000 -0.613 0.000 0.806 116 A HN 0.392 nan 8.150 nan 0.000 0.448 117 D N -1.462 118.857 120.400 -0.135 0.000 2.538 117 D HA 0.077 4.717 4.640 0.000 0.000 0.231 117 D C 0.380 176.647 176.300 -0.054 0.000 1.229 117 D CA 0.045 53.993 54.000 -0.088 0.000 0.828 117 D CB -0.247 40.501 40.800 -0.088 0.000 1.035 117 D HN 0.541 nan 8.370 nan 0.000 0.495 118 K N -0.383 120.005 120.400 -0.019 0.000 3.147 118 K HA 0.382 4.702 4.320 0.000 0.000 0.190 118 K C 0.435 177.160 176.600 0.209 0.000 1.094 118 K CA -0.741 55.573 56.287 0.045 0.000 1.024 118 K CB 0.402 32.871 32.500 -0.052 0.000 0.700 118 K HN -0.008 nan 8.250 nan 0.000 0.424 119 G N 1.115 110.037 108.800 0.204 0.000 2.667 119 G HA2 0.402 4.362 3.960 0.000 0.000 0.250 119 G HA3 0.402 4.362 3.960 0.000 0.000 0.250 119 G C -0.148 175.024 174.900 0.453 0.000 1.212 119 G CA 0.353 45.678 45.100 0.375 0.000 0.874 119 G HN 0.420 nan 8.290 nan 0.000 0.561 120 T N -3.223 111.654 114.554 0.539 0.000 2.762 120 T HA 0.390 4.740 4.350 0.000 0.000 0.301 120 T C 1.084 175.986 174.700 0.337 0.000 1.299 120 T CA -0.160 62.165 62.100 0.375 0.000 1.005 120 T CB 1.580 70.597 68.868 0.248 0.000 1.377 120 T HN 0.637 nan 8.240 nan 0.000 0.504 121 K N 0.227 120.709 120.400 0.136 0.000 2.211 121 K HA -0.153 4.167 4.320 0.000 0.000 0.204 121 K C 0.926 177.660 176.600 0.224 0.000 1.047 121 K CA 1.947 58.287 56.287 0.087 0.000 0.935 121 K CB -0.384 32.114 32.500 -0.004 0.000 0.728 121 K HN 0.488 nan 8.250 nan 0.000 0.452 122 D N 0.928 121.471 120.400 0.239 0.000 2.123 122 D HA -0.057 4.583 4.640 0.000 0.000 0.200 122 D C 0.280 176.774 176.300 0.323 0.000 0.976 122 D CA 1.182 55.334 54.000 0.253 0.000 0.831 122 D CB 0.205 41.126 40.800 0.203 0.000 0.974 122 D HN 0.282 nan 8.370 nan 0.000 0.469 123 K N -0.309 120.297 120.400 0.343 0.000 2.571 123 K HA 0.318 4.638 4.320 0.000 0.000 0.252 123 K C -1.750 175.071 176.600 0.368 0.000 0.956 123 K CA -0.572 55.861 56.287 0.243 0.000 0.822 123 K CB 1.181 33.692 32.500 0.019 0.000 1.286 123 K HN -0.064 nan 8.250 nan 0.000 0.439 124 F N 0.923 120.975 119.950 0.169 0.000 2.715 124 F HA 0.542 5.069 4.527 -0.000 0.000 0.318 124 F C -1.778 174.134 175.800 0.187 0.000 1.141 124 F CA -1.316 56.811 58.000 0.212 0.000 0.950 124 F CB 0.606 39.803 39.000 0.329 0.000 1.374 124 F HN 0.383 nan 8.300 nan 0.000 0.477 125 Y N 2.146 122.563 120.300 0.195 0.000 2.323 125 Y HA 0.741 5.291 4.550 0.000 0.000 0.331 125 Y C -1.045 174.934 175.900 0.131 0.000 1.092 125 Y CA -1.367 56.786 58.100 0.088 0.000 1.150 125 Y CB 1.052 39.587 38.460 0.125 0.000 1.200 125 Y HN 0.611 nan 8.280 nan 0.000 0.472 126 I N 5.732 126.052 120.570 -0.417 0.000 2.433 126 I HA 0.183 4.353 4.170 0.000 0.000 0.292 126 I C -0.222 175.408 176.117 -0.811 0.000 1.001 126 I CA -0.708 60.364 61.300 -0.380 0.000 1.119 126 I CB 1.772 39.688 38.000 -0.141 0.000 1.289 126 I HN 0.704 nan 8.210 nan 0.000 0.438 127 D N 4.834 124.891 120.400 -0.573 0.000 2.319 127 D HA -0.140 4.500 4.640 0.000 0.000 0.230 127 D C -0.073 176.188 176.300 -0.066 0.000 1.094 127 D CA 0.089 53.808 54.000 -0.469 0.000 0.856 127 D CB -0.079 40.702 40.800 -0.031 0.000 0.915 127 D HN 0.293 nan 8.370 nan 0.000 0.517 128 Y N 2.066 122.257 120.300 -0.182 0.000 2.518 128 Y HA 0.251 4.801 4.550 0.000 0.000 0.344 128 Y C 1.021 176.887 175.900 -0.057 0.000 0.982 128 Y CA -1.115 56.942 58.100 -0.070 0.000 1.234 128 Y CB 0.975 39.410 38.460 -0.042 0.000 1.114 128 Y HN -0.218 nan 8.280 nan 0.000 0.515 129 Q N 3.060 122.812 119.800 -0.079 0.000 2.291 129 Q HA -0.141 4.199 4.340 0.000 0.000 0.206 129 Q C 0.584 176.395 176.000 -0.315 0.000 0.976 129 Q CA 1.002 56.720 55.803 -0.142 0.000 0.875 129 Q CB 0.087 28.812 28.738 -0.022 0.000 0.927 129 Q HN 0.681 nan 8.270 nan 0.000 0.450 130 N N 0.546 118.846 118.700 -0.667 0.000 2.370 130 N HA -0.022 4.718 4.740 0.000 0.000 0.198 130 N C 1.403 176.462 175.510 -0.751 0.000 1.156 130 N CA -0.051 52.594 53.050 -0.676 0.000 0.839 130 N CB 0.071 38.206 38.487 -0.587 0.000 0.989 130 N HN 0.125 nan 8.380 nan 0.000 0.468 131 L N 0.696 121.501 121.223 -0.697 0.000 1.997 131 L HA -0.208 4.132 4.340 0.000 0.000 0.216 131 L C 1.959 178.754 176.870 -0.127 0.000 1.074 131 L CA 1.774 56.431 54.840 -0.305 0.000 0.763 131 L CB -0.870 41.111 42.059 -0.129 0.000 0.890 131 L HN 0.045 nan 8.230 nan 0.000 0.434 132 S N -0.756 114.889 115.700 -0.092 0.000 2.382 132 S HA -0.177 4.293 4.470 0.000 0.000 0.228 132 S C 1.809 176.428 174.600 0.032 0.000 1.027 132 S CA 1.438 59.664 58.200 0.044 0.000 0.991 132 S CB -0.260 62.960 63.200 0.034 0.000 0.823 132 S HN 0.490 nan 8.310 nan 0.000 0.469 133 K N 0.540 120.898 120.400 -0.071 0.000 2.211 133 K HA 0.051 4.371 4.320 0.000 0.000 0.203 133 K C 1.718 178.307 176.600 -0.019 0.000 1.050 133 K CA 0.823 57.071 56.287 -0.065 0.000 0.945 133 K CB -0.095 32.353 32.500 -0.087 0.000 0.732 133 K HN 0.184 nan 8.250 nan 0.000 0.451 134 V N 0.962 120.868 119.914 -0.013 0.000 2.992 134 V HA -0.010 4.110 4.120 0.000 0.000 0.250 134 V C 0.787 176.906 176.094 0.041 0.000 1.090 134 V CA 0.512 62.833 62.300 0.036 0.000 1.101 134 V CB 0.601 32.489 31.823 0.107 0.000 0.743 134 V HN -0.054 nan 8.190 nan 0.000 0.468 135 V N 0.660 120.600 119.914 0.044 0.000 2.713 135 V HA 0.475 4.595 4.120 0.000 0.000 0.307 135 V C 0.026 176.141 176.094 0.035 0.000 1.052 135 V CA -0.650 61.661 62.300 0.018 0.000 0.967 135 V CB 1.724 33.540 31.823 -0.011 0.000 1.019 135 V HN 0.360 nan 8.190 nan 0.000 0.459 136 R N 2.628 123.116 120.500 -0.021 0.000 2.888 136 R HA 0.499 4.839 4.340 0.000 0.000 0.266 136 R C -2.825 173.405 176.300 -0.117 0.000 1.020 136 R CA -2.123 53.964 56.100 -0.022 0.000 0.963 136 R CB 1.372 31.671 30.300 -0.002 0.000 1.197 136 R HN 0.389 nan 8.270 nan 0.000 0.481 137 P HA -0.077 nan 4.420 nan 0.000 0.260 137 P C 0.536 177.743 177.300 -0.155 0.000 1.172 137 P CA 1.400 64.409 63.100 -0.151 0.000 0.760 137 P CB 0.445 32.084 31.700 -0.101 0.000 0.773 138 G N 2.568 111.237 108.800 -0.218 0.000 2.349 138 G HA2 -0.217 3.743 3.960 0.000 0.000 0.213 138 G HA3 -0.217 3.743 3.960 0.000 0.000 0.213 138 G C 0.472 175.088 174.900 -0.474 0.000 1.044 138 G CA -0.464 44.464 45.100 -0.286 0.000 0.633 138 G HN 0.523 nan 8.290 nan 0.000 0.506 139 N N 0.607 119.108 118.700 -0.332 0.000 2.374 139 N HA 0.388 5.128 4.740 0.000 0.000 0.241 139 N C -0.460 174.802 175.510 -0.413 0.000 1.262 139 N CA 0.502 53.365 53.050 -0.311 0.000 0.880 139 N CB 0.051 38.447 38.487 -0.153 0.000 1.105 139 N HN 0.345 nan 8.380 nan 0.000 0.438 140 Y N 0.348 120.609 120.300 -0.065 0.000 2.420 140 Y HA 0.520 5.070 4.550 0.000 0.000 0.334 140 Y C 0.377 176.224 175.900 -0.089 0.000 1.094 140 Y CA -0.540 57.537 58.100 -0.038 0.000 1.126 140 Y CB 1.171 39.629 38.460 -0.003 0.000 1.217 140 Y HN 0.256 nan 8.280 nan 0.000 0.462 141 I N 3.882 124.564 120.570 0.187 0.000 2.439 141 I HA 0.218 4.388 4.170 0.000 0.000 0.283 141 I C -1.335 174.968 176.117 0.309 0.000 1.023 141 I CA -0.859 60.525 61.300 0.138 0.000 1.100 141 I CB 0.754 38.818 38.000 0.106 0.000 1.238 141 I HN 0.426 nan 8.210 nan 0.000 0.445 142 Y N 6.670 127.036 120.300 0.110 0.000 2.313 142 Y HA 0.560 5.110 4.550 0.000 0.000 0.332 142 Y C 0.255 176.214 175.900 0.098 0.000 1.071 142 Y CA -1.266 56.887 58.100 0.089 0.000 1.169 142 Y CB 1.023 39.518 38.460 0.058 0.000 1.192 142 Y HN 0.304 nan 8.280 nan 0.000 0.487 143 I N 2.554 123.276 120.570 0.254 0.000 2.582 143 I HA 0.201 4.371 4.170 0.000 0.000 0.292 143 I C -0.545 175.662 176.117 0.149 0.000 1.066 143 I CA -0.837 60.583 61.300 0.200 0.000 1.053 143 I CB 1.998 40.132 38.000 0.222 0.000 1.241 143 I HN 0.541 nan 8.210 nan 0.000 0.421 144 D N 4.782 125.261 120.400 0.132 0.000 2.767 144 D HA -0.180 4.460 4.640 0.000 0.000 0.239 144 D C -0.070 176.275 176.300 0.075 0.000 1.103 144 D CA 1.077 55.146 54.000 0.115 0.000 0.710 144 D CB -0.643 40.258 40.800 0.168 0.000 1.084 144 D HN 0.854 nan 8.370 nan 0.000 0.435 145 D N -1.903 118.536 120.400 0.066 0.000 3.059 145 D HA -0.133 4.507 4.640 0.000 0.000 0.208 145 D C 1.108 177.410 176.300 0.004 0.000 1.079 145 D CA 1.847 55.870 54.000 0.037 0.000 0.986 145 D CB -1.480 39.331 40.800 0.019 0.000 1.090 145 D HN 1.234 nan 8.370 nan 0.000 0.428 146 G N 0.210 109.019 108.800 0.015 0.000 2.143 146 G HA2 -0.371 3.589 3.960 0.000 0.000 0.249 146 G HA3 -0.371 3.589 3.960 0.000 0.000 0.249 146 G C 1.149 175.853 174.900 -0.326 0.000 0.981 146 G CA 0.497 45.488 45.100 -0.182 0.000 0.665 146 G HN 0.512 nan 8.290 nan 0.000 0.528 147 I N -0.749 119.713 120.570 -0.180 0.000 2.286 147 I HA 0.088 4.258 4.170 0.000 0.000 0.245 147 I C 1.381 177.360 176.117 -0.231 0.000 1.104 147 I CA 0.723 61.862 61.300 -0.268 0.000 1.397 147 I CB -0.014 37.764 38.000 -0.370 0.000 1.072 147 I HN 0.268 nan 8.210 nan 0.000 0.417 148 L N 1.882 123.073 121.223 -0.053 0.000 2.264 148 L HA 0.436 4.776 4.340 0.000 0.000 0.289 148 L C -0.555 176.340 176.870 0.041 0.000 1.044 148 L CA 0.117 54.980 54.840 0.040 0.000 0.807 148 L CB 0.714 42.864 42.059 0.152 0.000 1.192 148 L HN -0.044 nan 8.230 nan 0.000 0.425 149 I N 6.751 127.339 120.570 0.029 0.000 2.359 149 I HA 0.301 4.471 4.170 0.000 0.000 0.284 149 I C -0.606 175.625 176.117 0.190 0.000 1.018 149 I CA -0.424 60.951 61.300 0.125 0.000 1.173 149 I CB 1.027 39.033 38.000 0.010 0.000 1.326 149 I HN 0.491 nan 8.210 nan 0.000 0.462 150 L N 6.040 127.407 121.223 0.240 0.000 2.357 150 L HA 0.481 4.821 4.340 0.000 0.000 0.273 150 L C -0.063 176.936 176.870 0.215 0.000 1.080 150 L CA -0.520 54.430 54.840 0.183 0.000 0.803 150 L CB 1.272 43.423 42.059 0.152 0.000 1.174 150 L HN 0.583 nan 8.230 nan 0.000 0.443 151 Q N 1.452 121.326 119.800 0.123 0.000 2.316 151 Q HA 0.406 4.746 4.340 0.000 0.000 0.264 151 Q C -1.249 174.689 176.000 -0.103 0.000 0.987 151 Q CA -0.753 55.046 55.803 -0.006 0.000 0.852 151 Q CB 2.308 31.018 28.738 -0.046 0.000 1.287 151 Q HN 0.459 nan 8.270 nan 0.000 0.448 152 V N 5.011 124.823 119.914 -0.170 0.000 2.479 152 V HA -0.026 4.094 4.120 0.000 0.000 0.281 152 V C 0.655 176.633 176.094 -0.193 0.000 1.031 152 V CA 0.178 62.367 62.300 -0.185 0.000 1.038 152 V CB 1.128 32.830 31.823 -0.202 0.000 0.981 152 V HN 0.875 nan 8.190 nan 0.000 0.478 153 Q N 3.001 122.694 119.800 -0.178 0.000 2.387 153 Q HA 0.212 4.552 4.340 0.000 0.000 0.208 153 Q C 0.676 176.586 176.000 -0.149 0.000 0.935 153 Q CA 0.819 56.535 55.803 -0.144 0.000 0.891 153 Q CB 0.682 29.350 28.738 -0.116 0.000 1.007 153 Q HN 0.896 nan 8.270 nan 0.000 0.548 154 S N -0.955 114.636 115.700 -0.182 0.000 2.611 154 S HA 0.416 4.886 4.470 0.000 0.000 0.268 154 S C -1.286 173.168 174.600 -0.243 0.000 1.156 154 S CA -0.937 57.159 58.200 -0.173 0.000 0.817 154 S CB 0.699 63.869 63.200 -0.050 0.000 1.122 154 S HN 0.226 nan 8.310 nan 0.000 0.466 155 H N 1.061 120.121 119.070 -0.016 0.000 2.911 155 H HA 0.372 4.928 4.556 0.000 0.000 0.273 155 H C 1.110 176.445 175.328 0.011 0.000 1.157 155 H CA -0.164 55.877 56.048 -0.011 0.000 1.402 155 H CB 1.142 30.890 29.762 -0.022 0.000 1.463 155 H HN 0.856 nan 8.280 nan 0.000 0.475 156 E N 2.673 122.942 120.200 0.115 0.000 2.070 156 E HA -0.187 4.163 4.350 0.000 0.000 0.197 156 E C 0.172 176.808 176.600 0.060 0.000 1.004 156 E CA 2.112 58.573 56.400 0.101 0.000 0.805 156 E CB 0.315 30.094 29.700 0.132 0.000 0.744 156 E HN 0.877 nan 8.360 nan 0.000 0.451 157 D N -2.911 117.526 120.400 0.062 0.000 2.921 157 D HA 0.135 4.775 4.640 0.000 0.000 0.329 157 D C 0.243 176.560 176.300 0.029 0.000 1.293 157 D CA -0.566 53.452 54.000 0.031 0.000 0.964 157 D CB -0.301 40.498 40.800 -0.001 0.000 1.435 157 D HN -0.048 nan 8.370 nan 0.000 0.548 158 E N -1.114 119.082 120.200 -0.007 0.000 2.409 158 E HA -0.077 4.273 4.350 0.000 0.000 0.198 158 E C 0.674 177.262 176.600 -0.020 0.000 1.024 158 E CA 0.858 57.237 56.400 -0.034 0.000 0.861 158 E CB 0.111 29.784 29.700 -0.044 0.000 0.788 158 E HN 0.350 nan 8.360 nan 0.000 0.521 159 Q N -0.884 118.916 119.800 -0.001 0.000 2.140 159 Q HA 0.127 4.467 4.340 0.000 0.000 0.227 159 Q C -0.546 175.449 176.000 -0.008 0.000 0.798 159 Q CA 0.130 55.932 55.803 -0.003 0.000 0.987 159 Q CB 1.860 30.603 28.738 0.009 0.000 1.161 159 Q HN -0.076 nan 8.270 nan 0.000 0.480 160 T N 0.832 115.392 114.554 0.010 0.000 2.916 160 T HA 0.538 4.888 4.350 0.000 0.000 0.298 160 T C -0.943 173.779 174.700 0.037 0.000 1.031 160 T CA -0.504 61.593 62.100 -0.005 0.000 0.993 160 T CB 1.506 70.356 68.868 -0.030 0.000 1.045 160 T HN 0.023 nan 8.240 nan 0.000 0.454 161 L N 2.338 123.554 121.223 -0.012 0.000 2.322 161 L HA 0.517 4.857 4.340 0.000 0.000 0.281 161 L C 0.481 177.304 176.870 -0.079 0.000 1.014 161 L CA -0.879 53.919 54.840 -0.070 0.000 0.815 161 L CB 1.686 43.661 42.059 -0.139 0.000 1.247 161 L HN 0.645 nan 8.230 nan 0.000 0.421 162 E N 2.609 122.751 120.200 -0.096 0.000 2.259 162 E HA 0.281 4.631 4.350 0.000 0.000 0.281 162 E C -1.380 175.041 176.600 -0.299 0.000 1.037 162 E CA -0.456 55.757 56.400 -0.312 0.000 0.854 162 E CB 1.053 30.663 29.700 -0.149 0.000 1.051 162 E HN 0.595 nan 8.360 nan 0.000 0.409 163 C N 3.281 122.368 119.300 -0.356 0.000 2.614 163 C HA 0.451 4.911 4.460 0.000 0.000 0.320 163 C C -0.005 174.883 174.990 -0.169 0.000 1.200 163 C CA -0.651 58.245 59.018 -0.204 0.000 1.700 163 C CB 1.695 29.355 27.740 -0.133 0.000 2.275 163 C HN 0.723 nan 8.230 nan 0.000 0.492 164 T N 1.809 116.307 114.554 -0.092 0.000 2.845 164 T HA 0.358 4.708 4.350 0.000 0.000 0.288 164 T C -0.098 174.606 174.700 0.006 0.000 0.980 164 T CA -0.205 61.869 62.100 -0.044 0.000 1.071 164 T CB 0.864 69.719 68.868 -0.021 0.000 0.941 164 T HN 0.446 nan 8.240 nan 0.000 0.487 165 V N 4.346 124.270 119.914 0.016 0.000 2.389 165 V HA 0.147 4.267 4.120 0.000 0.000 0.264 165 V C 1.783 177.905 176.094 0.046 0.000 1.049 165 V CA -0.036 62.291 62.300 0.044 0.000 0.932 165 V CB 0.576 32.421 31.823 0.037 0.000 1.011 165 V HN 1.187 nan 8.190 nan 0.000 0.475 166 T N 0.931 115.526 114.554 0.068 0.000 3.067 166 T HA 0.057 4.407 4.350 0.000 0.000 0.257 166 T C 0.604 175.320 174.700 0.027 0.000 1.105 166 T CA 0.359 62.495 62.100 0.061 0.000 1.104 166 T CB -0.082 68.847 68.868 0.101 0.000 0.925 166 T HN 0.703 nan 8.240 nan 0.000 0.498 167 N N -0.103 118.609 118.700 0.020 0.000 2.484 167 N HA 0.238 4.978 4.740 0.000 0.000 0.269 167 N C -1.786 173.735 175.510 0.018 0.000 1.237 167 N CA -0.615 52.435 53.050 0.001 0.000 0.838 167 N CB 1.617 40.084 38.487 -0.035 0.000 1.593 167 N HN -0.022 nan 8.380 nan 0.000 0.485 168 S N 0.282 115.992 115.700 0.018 0.000 2.565 168 S HA 0.364 4.834 4.470 0.000 0.000 0.276 168 S C -0.879 173.785 174.600 0.107 0.000 1.326 168 S CA 0.145 58.367 58.200 0.038 0.000 1.045 168 S CB -0.285 62.927 63.200 0.020 0.000 0.918 168 S HN 0.729 nan 8.310 nan 0.000 0.505 169 H N 0.266 119.302 119.070 -0.057 0.000 3.136 169 H HA 0.219 4.775 4.556 0.000 0.000 0.313 169 H C -1.099 174.171 175.328 -0.097 0.000 1.103 169 H CA -0.367 55.640 56.048 -0.068 0.000 1.437 169 H CB 0.404 30.128 29.762 -0.064 0.000 2.063 169 H HN 0.516 nan 8.280 nan 0.000 0.495 170 T N 5.979 120.257 114.554 -0.460 0.000 2.832 170 T HA 0.497 4.847 4.350 0.000 0.000 0.296 170 T C 0.388 174.698 174.700 -0.650 0.000 0.968 170 T CA -0.348 61.485 62.100 -0.444 0.000 1.107 170 T CB -0.224 68.466 68.868 -0.296 0.000 0.916 170 T HN 0.447 nan 8.240 nan 0.000 0.517 171 I N 0.516 120.787 120.570 -0.499 0.000 2.465 171 I HA 0.709 4.879 4.170 0.000 0.000 0.291 171 I C 0.318 176.231 176.117 -0.340 0.000 1.014 171 I CA -0.901 60.154 61.300 -0.407 0.000 1.093 171 I CB 2.036 39.838 38.000 -0.330 0.000 1.267 171 I HN 0.543 nan 8.210 nan 0.000 0.431 172 S N 2.685 118.310 115.700 -0.125 0.000 2.666 172 S HA 0.382 4.852 4.470 0.000 0.000 0.279 172 S C -0.283 174.460 174.600 0.239 0.000 1.149 172 S CA -0.784 57.429 58.200 0.021 0.000 1.020 172 S CB 0.579 63.784 63.200 0.010 0.000 1.127 172 S HN 0.650 nan 8.310 nan 0.000 0.537 173 D N 1.058 121.601 120.400 0.239 0.000 2.488 173 D HA 0.162 4.802 4.640 0.000 0.000 0.238 173 D C 0.205 176.579 176.300 0.122 0.000 1.138 173 D CA 0.798 54.908 54.000 0.184 0.000 0.873 173 D CB -0.145 40.706 40.800 0.085 0.000 1.183 173 D HN 0.556 nan 8.370 nan 0.000 0.458 174 R N 0.254 120.801 120.500 0.079 0.000 3.332 174 R HA -0.235 4.105 4.340 0.000 0.000 0.263 174 R C -0.210 176.145 176.300 0.092 0.000 1.053 174 R CA 0.275 56.416 56.100 0.069 0.000 0.705 174 R CB -1.243 29.086 30.300 0.048 0.000 1.166 174 R HN 0.305 nan 8.270 nan 0.000 0.427 175 R N 0.240 120.818 120.500 0.129 0.000 2.615 175 R HA 0.316 4.656 4.340 0.000 0.000 0.270 175 R C 1.017 177.378 176.300 0.101 0.000 1.081 175 R CA 0.850 57.017 56.100 0.113 0.000 1.154 175 R CB 0.631 31.006 30.300 0.125 0.000 1.063 175 R HN 0.321 nan 8.270 nan 0.000 0.519 176 G N 0.423 109.270 108.800 0.077 0.000 2.467 176 G HA2 0.406 4.366 3.960 0.000 0.000 0.257 176 G HA3 0.406 4.366 3.960 0.000 0.000 0.257 176 G C -0.860 174.089 174.900 0.081 0.000 1.227 176 G CA -0.324 44.808 45.100 0.053 0.000 0.835 176 G HN 0.489 nan 8.290 nan 0.000 0.556 177 V N 0.323 120.275 119.914 0.063 0.000 2.864 177 V HA 0.716 4.836 4.120 0.000 0.000 0.314 177 V C -0.484 175.645 176.094 0.059 0.000 1.073 177 V CA -1.303 61.056 62.300 0.099 0.000 0.956 177 V CB 2.017 33.915 31.823 0.124 0.000 1.023 177 V HN 0.775 nan 8.190 nan 0.000 0.435 178 N N 2.732 121.490 118.700 0.097 0.000 2.469 178 N HA 0.665 5.405 4.740 0.000 0.000 0.286 178 N C -1.876 173.621 175.510 -0.022 0.000 1.275 178 N CA -0.566 52.508 53.050 0.040 0.000 0.790 178 N CB 2.114 40.646 38.487 0.074 0.000 1.446 178 N HN 0.507 nan 8.380 nan 0.000 0.501 179 L N 2.082 123.275 121.223 -0.050 0.000 2.480 179 L HA 0.329 4.669 4.340 0.000 0.000 0.253 179 L C -1.826 174.980 176.870 -0.107 0.000 1.324 179 L CA -1.532 53.265 54.840 -0.071 0.000 0.916 179 L CB 1.013 43.085 42.059 0.023 0.000 1.160 179 L HN 0.377 nan 8.230 nan 0.000 0.503 180 P HA -0.016 nan 4.420 nan 0.000 0.223 180 P C 1.090 178.310 177.300 -0.132 0.000 1.151 180 P CA 0.790 63.792 63.100 -0.164 0.000 0.787 180 P CB 0.509 32.056 31.700 -0.254 0.000 0.788 181 G N -1.587 107.139 108.800 -0.124 0.000 3.707 181 G HA2 0.256 4.216 3.960 0.000 0.000 0.286 181 G HA3 0.256 4.216 3.960 0.000 0.000 0.286 181 G C -0.453 174.368 174.900 -0.132 0.000 1.112 181 G CA -0.015 44.996 45.100 -0.148 0.000 0.861 181 G HN 0.240 nan 8.290 nan 0.000 0.534 182 C N 0.632 119.873 119.300 -0.099 0.000 2.547 182 C HA 0.411 4.871 4.460 0.000 0.000 0.313 182 C C -0.940 174.044 174.990 -0.010 0.000 1.191 182 C CA -1.256 57.742 59.018 -0.034 0.000 1.474 182 C CB 1.881 29.630 27.740 0.014 0.000 2.081 182 C HN 0.373 nan 8.230 nan 0.000 0.476 183 D N 2.754 123.159 120.400 0.009 0.000 2.422 183 D HA 0.205 4.845 4.640 0.000 0.000 0.227 183 D C 0.025 176.363 176.300 0.063 0.000 1.190 183 D CA 0.244 54.257 54.000 0.022 0.000 0.905 183 D CB 1.015 41.825 40.800 0.017 0.000 1.034 183 D HN 0.220 nan 8.370 nan 0.000 0.507 184 V N 2.970 122.914 119.914 0.049 0.000 2.555 184 V HA 0.030 4.150 4.120 0.000 0.000 0.286 184 V C 0.850 176.974 176.094 0.049 0.000 1.044 184 V CA -0.137 62.204 62.300 0.068 0.000 1.026 184 V CB 1.282 33.133 31.823 0.046 0.000 0.981 184 V HN 0.476 nan 8.190 nan 0.000 0.480 185 D N 3.445 123.942 120.400 0.162 0.000 2.696 185 D HA 0.174 4.814 4.640 0.000 0.000 0.269 185 D C 0.156 176.544 176.300 0.148 0.000 1.319 185 D CA -0.425 53.654 54.000 0.131 0.000 0.826 185 D CB -0.199 40.685 40.800 0.141 0.000 1.086 185 D HN 0.361 nan 8.370 nan 0.000 0.481 186 L N 0.470 121.747 121.223 0.089 0.000 2.529 186 L HA 0.165 4.505 4.340 0.000 0.000 0.287 186 L C -1.604 175.314 176.870 0.080 0.000 1.241 186 L CA -1.221 53.672 54.840 0.089 0.000 0.857 186 L CB -0.261 41.820 42.059 0.038 0.000 1.113 186 L HN -0.021 nan 8.230 nan 0.000 0.504 187 P HA 0.005 nan 4.420 nan 0.000 0.269 187 P C 0.025 177.361 177.300 0.061 0.000 1.217 187 P CA -0.175 62.962 63.100 0.061 0.000 0.783 187 P CB 0.612 32.349 31.700 0.062 0.000 0.898 188 A N 1.396 124.242 122.820 0.044 0.000 1.930 188 A HA 0.019 4.339 4.320 0.000 0.000 0.217 188 A C 0.808 178.429 177.584 0.061 0.000 1.175 188 A CA 1.426 53.489 52.037 0.043 0.000 0.627 188 A CB -0.491 18.523 19.000 0.024 0.000 0.815 188 A HN 0.412 nan 8.150 nan 0.000 0.443 189 V N 1.113 121.058 119.914 0.053 0.000 2.483 189 V HA 0.372 4.492 4.120 0.000 0.000 0.297 189 V C 0.388 176.514 176.094 0.053 0.000 1.027 189 V CA -0.306 62.024 62.300 0.051 0.000 0.855 189 V CB 1.456 33.302 31.823 0.039 0.000 0.995 189 V HN 0.569 nan 8.190 nan 0.000 0.424 190 S N 4.633 120.366 115.700 0.056 0.000 2.617 190 S HA 0.476 4.946 4.470 0.000 0.000 0.259 190 S C 1.481 176.112 174.600 0.051 0.000 1.301 190 S CA 0.249 58.481 58.200 0.053 0.000 0.984 190 S CB 1.404 64.633 63.200 0.049 0.000 0.954 190 S HN 1.074 nan 8.310 nan 0.000 0.572 191 A N 0.836 123.686 122.820 0.049 0.000 1.930 191 A HA -0.058 4.262 4.320 0.000 0.000 0.217 191 A C 2.188 179.804 177.584 0.053 0.000 1.175 191 A CA 1.614 53.679 52.037 0.047 0.000 0.627 191 A CB -0.898 18.127 19.000 0.041 0.000 0.815 191 A HN 0.917 nan 8.150 nan 0.000 0.443 192 K N -0.392 120.040 120.400 0.054 0.000 2.057 192 K HA -0.202 4.118 4.320 0.000 0.000 0.207 192 K C 1.238 177.901 176.600 0.105 0.000 1.049 192 K CA 1.662 57.990 56.287 0.069 0.000 0.931 192 K CB -0.259 32.277 32.500 0.060 0.000 0.714 192 K HN 0.354 nan 8.250 nan 0.000 0.440 193 D N 0.538 120.988 120.400 0.083 0.000 2.123 193 D HA -0.169 4.471 4.640 0.000 0.000 0.196 193 D C 2.019 178.357 176.300 0.062 0.000 0.992 193 D CA 1.071 55.111 54.000 0.067 0.000 0.833 193 D CB -0.134 40.695 40.800 0.047 0.000 0.954 193 D HN 0.208 nan 8.370 nan 0.000 0.455 194 R N 0.156 120.694 120.500 0.063 0.000 2.091 194 R HA -0.093 4.247 4.340 0.000 0.000 0.238 194 R C 2.191 178.544 176.300 0.088 0.000 1.136 194 R CA 0.763 56.899 56.100 0.060 0.000 0.959 194 R CB -0.149 30.183 30.300 0.054 0.000 0.856 194 R HN 0.056 nan 8.270 nan 0.000 0.437 195 V N 0.786 120.772 119.914 0.121 0.000 2.871 195 V HA -0.153 3.967 4.120 0.000 0.000 0.256 195 V C 1.186 177.445 176.094 0.276 0.000 1.082 195 V CA 1.536 63.950 62.300 0.190 0.000 1.105 195 V CB -0.229 31.692 31.823 0.163 0.000 0.713 195 V HN 0.286 nan 8.190 nan 0.000 0.473 196 D N 0.101 120.622 120.400 0.201 0.000 2.137 196 D HA -0.031 4.609 4.640 0.000 0.000 0.202 196 D C 2.146 178.422 176.300 -0.038 0.000 0.970 196 D CA 0.951 55.024 54.000 0.122 0.000 0.837 196 D CB -0.100 40.734 40.800 0.057 0.000 0.981 196 D HN 0.300 nan 8.370 nan 0.000 0.475 197 L N 0.397 121.609 121.223 -0.019 0.000 2.046 197 L HA -0.200 4.140 4.340 0.000 0.000 0.208 197 L C 2.456 179.321 176.870 -0.007 0.000 1.077 197 L CA 0.943 55.758 54.840 -0.042 0.000 0.747 197 L CB -0.267 41.779 42.059 -0.022 0.000 0.896 197 L HN 0.002 nan 8.230 nan 0.000 0.432 198 Q N 0.032 119.861 119.800 0.048 0.000 2.124 198 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 198 Q C 2.005 178.040 176.000 0.060 0.000 0.977 198 Q CA 1.820 57.657 55.803 0.056 0.000 0.850 198 Q CB -0.461 28.330 28.738 0.088 0.000 0.901 198 Q HN 0.448 nan 8.270 nan 0.000 0.429 199 F N -0.371 119.541 119.950 -0.063 0.000 2.134 199 F HA -0.007 4.520 4.527 0.000 0.000 0.299 199 F C 1.823 177.543 175.800 -0.134 0.000 1.097 199 F CA 1.861 59.790 58.000 -0.118 0.000 1.264 199 F CB -0.591 38.207 39.000 -0.336 0.000 1.001 199 F HN 0.159 nan 8.300 nan 0.000 0.479 200 G N -0.012 108.742 108.800 -0.076 0.000 2.418 200 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 200 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 200 G C 1.701 176.490 174.900 -0.185 0.000 1.158 200 G CA 1.161 46.158 45.100 -0.172 0.000 0.771 200 G HN 0.343 nan 8.290 nan 0.000 0.545 201 V N 0.701 120.537 119.914 -0.131 0.000 2.343 201 V HA -0.178 3.942 4.120 0.000 0.000 0.247 201 V C 2.650 178.663 176.094 -0.134 0.000 1.051 201 V CA 2.245 64.481 62.300 -0.107 0.000 1.036 201 V CB -0.566 31.218 31.823 -0.064 0.000 0.654 201 V HN 0.451 nan 8.190 nan 0.000 0.451 202 E N -0.273 119.826 120.200 -0.168 0.000 2.077 202 E HA -0.212 4.138 4.350 0.000 0.000 0.193 202 E C 2.039 178.494 176.600 -0.241 0.000 0.989 202 E CA 1.057 57.348 56.400 -0.182 0.000 0.800 202 E CB -0.084 29.506 29.700 -0.183 0.000 0.746 202 E HN 0.488 nan 8.360 nan 0.000 0.452 203 Q N -0.651 118.924 119.800 -0.375 0.000 2.320 203 Q HA 0.111 4.451 4.340 0.000 0.000 0.201 203 Q C 0.596 176.471 176.000 -0.209 0.000 0.910 203 Q CA 0.575 56.175 55.803 -0.339 0.000 0.946 203 Q CB 0.869 29.293 28.738 -0.524 0.000 1.062 203 Q HN 0.369 nan 8.270 nan 0.000 0.503 204 G N 1.462 110.158 108.800 -0.174 0.000 2.295 204 G HA2 -0.272 3.688 3.960 0.000 0.000 0.287 204 G HA3 -0.272 3.688 3.960 0.000 0.000 0.287 204 G C 0.386 175.219 174.900 -0.111 0.000 1.055 204 G CA 0.400 45.427 45.100 -0.122 0.000 0.922 204 G HN 0.375 nan 8.290 nan 0.000 0.503 205 V N -2.699 117.140 119.914 -0.125 0.000 2.843 205 V HA 0.334 4.454 4.120 0.000 0.000 0.305 205 V C 1.350 177.386 176.094 -0.096 0.000 1.065 205 V CA 0.536 62.769 62.300 -0.111 0.000 1.116 205 V CB 1.012 32.758 31.823 -0.130 0.000 0.968 205 V HN 0.246 nan 8.190 nan 0.000 0.487 206 D N 3.553 123.900 120.400 -0.089 0.000 2.117 206 D HA 0.013 4.653 4.640 0.000 0.000 0.198 206 D C 0.798 177.056 176.300 -0.070 0.000 0.982 206 D CA 2.124 56.082 54.000 -0.070 0.000 0.828 206 D CB 0.114 40.881 40.800 -0.055 0.000 0.967 206 D HN 0.834 nan 8.370 nan 0.000 0.464 207 M N -0.809 118.722 119.600 -0.114 0.000 2.622 207 M HA 0.460 4.940 4.480 0.000 0.000 0.276 207 M C -1.668 174.520 176.300 -0.188 0.000 1.265 207 M CA -0.914 54.322 55.300 -0.106 0.000 0.850 207 M CB 2.997 35.568 32.600 -0.048 0.000 1.720 207 M HN -0.375 nan 8.290 nan 0.000 0.465 208 I N 2.414 122.926 120.570 -0.097 0.000 2.378 208 I HA 0.423 4.593 4.170 0.000 0.000 0.291 208 I C -1.325 174.856 176.117 0.108 0.000 0.992 208 I CA -0.374 60.871 61.300 -0.091 0.000 1.154 208 I CB 1.454 39.429 38.000 -0.043 0.000 1.315 208 I HN 0.597 nan 8.210 nan 0.000 0.448 209 F N 4.560 124.500 119.950 -0.017 0.000 2.368 209 F HA 0.427 4.954 4.527 0.000 0.000 0.362 209 F C 0.869 176.672 175.800 0.005 0.000 1.137 209 F CA -1.446 56.556 58.000 0.004 0.000 1.161 209 F CB 0.720 39.731 39.000 0.019 0.000 1.265 209 F HN 0.456 nan 8.300 nan 0.000 0.530 210 A N 3.150 126.083 122.820 0.188 0.000 2.310 210 A HA 0.499 4.819 4.320 0.000 0.000 0.300 210 A C 0.511 178.164 177.584 0.115 0.000 1.269 210 A CA -0.351 51.754 52.037 0.113 0.000 0.909 210 A CB -0.104 18.942 19.000 0.077 0.000 1.144 210 A HN 0.597 nan 8.150 nan 0.000 0.540 211 S N 1.460 117.236 115.700 0.127 0.000 2.579 211 S HA 0.320 4.790 4.470 0.000 0.000 0.275 211 S C 0.248 174.985 174.600 0.228 0.000 1.345 211 S CA 0.031 58.324 58.200 0.155 0.000 1.031 211 S CB -0.152 63.128 63.200 0.133 0.000 0.892 211 S HN 1.202 nan 8.310 nan 0.000 0.529 212 F N 0.940 120.900 119.950 0.015 0.000 2.943 212 F HA -0.165 4.362 4.527 0.000 0.000 0.258 212 F C -0.409 175.394 175.800 0.005 0.000 0.995 212 F CA -0.284 57.720 58.000 0.006 0.000 0.896 212 F CB -1.159 37.840 39.000 -0.002 0.000 0.821 212 F HN 0.424 nan 8.300 nan 0.000 0.828 213 I N 4.001 124.559 120.570 -0.021 0.000 2.347 213 I HA 0.040 4.210 4.170 0.000 0.000 0.294 213 I C 1.552 177.578 176.117 -0.152 0.000 1.090 213 I CA -0.095 61.163 61.300 -0.070 0.000 1.314 213 I CB 0.776 38.763 38.000 -0.020 0.000 1.423 213 I HN 0.252 nan 8.210 nan 0.000 0.503 214 R N 4.264 124.631 120.500 -0.223 0.000 2.115 214 R HA -0.015 4.325 4.340 0.000 0.000 0.226 214 R C 0.688 176.925 176.300 -0.106 0.000 1.100 214 R CA 0.469 56.450 56.100 -0.199 0.000 0.980 214 R CB -0.479 29.679 30.300 -0.237 0.000 0.875 214 R HN 0.657 nan 8.270 nan 0.000 0.445 215 S N -2.239 113.415 115.700 -0.076 0.000 2.596 215 S HA 0.618 5.088 4.470 0.000 0.000 0.270 215 S C 0.428 175.009 174.600 -0.032 0.000 1.155 215 S CA -0.346 57.825 58.200 -0.048 0.000 0.827 215 S CB 1.760 64.937 63.200 -0.039 0.000 1.130 215 S HN 0.060 nan 8.310 nan 0.000 0.467 216 A N 0.806 123.612 122.820 -0.024 0.000 1.933 216 A HA -0.030 4.290 4.320 0.000 0.000 0.218 216 A C 1.949 179.526 177.584 -0.012 0.000 1.175 216 A CA 1.842 53.869 52.037 -0.017 0.000 0.628 216 A CB -1.143 17.848 19.000 -0.016 0.000 0.814 216 A HN 1.008 nan 8.150 nan 0.000 0.444 217 E N -0.426 119.766 120.200 -0.012 0.000 2.110 217 E HA -0.278 4.072 4.350 0.000 0.000 0.193 217 E C 2.134 178.731 176.600 -0.005 0.000 0.988 217 E CA 1.357 57.752 56.400 -0.007 0.000 0.804 217 E CB -0.223 29.473 29.700 -0.007 0.000 0.745 217 E HN 0.755 nan 8.360 nan 0.000 0.458 218 Q N 0.168 119.962 119.800 -0.010 0.000 2.124 218 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 218 Q C 2.229 178.229 176.000 0.000 0.000 0.977 218 Q CA 1.722 57.522 55.803 -0.006 0.000 0.850 218 Q CB 0.175 28.902 28.738 -0.018 0.000 0.901 218 Q HN 0.287 nan 8.270 nan 0.000 0.429 219 V N 0.148 120.061 119.914 -0.002 0.000 2.343 219 V HA -0.209 3.911 4.120 0.000 0.000 0.247 219 V C 2.316 178.412 176.094 0.004 0.000 1.051 219 V CA 1.859 64.161 62.300 0.003 0.000 1.036 219 V CB -1.284 30.540 31.823 0.001 0.000 0.654 219 V HN 0.574 nan 8.190 nan 0.000 0.451 220 G N -0.189 108.612 108.800 0.002 0.000 2.422 220 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 220 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 220 G C 1.226 176.129 174.900 0.005 0.000 1.146 220 G CA 1.008 46.109 45.100 0.003 0.000 0.769 220 G HN 0.502 nan 8.290 nan 0.000 0.547 221 D N 0.256 120.659 120.400 0.006 0.000 2.144 221 D HA -0.084 4.556 4.640 0.000 0.000 0.199 221 D C 2.755 179.061 176.300 0.011 0.000 0.984 221 D CA 0.642 54.648 54.000 0.010 0.000 0.834 221 D CB -0.332 40.475 40.800 0.012 0.000 0.955 221 D HN 0.223 nan 8.370 nan 0.000 0.465 222 V N 0.905 120.825 119.914 0.010 0.000 2.343 222 V HA -0.222 3.898 4.120 0.000 0.000 0.247 222 V C 2.479 178.576 176.094 0.005 0.000 1.051 222 V CA 1.360 63.666 62.300 0.009 0.000 1.036 222 V CB -0.388 31.443 31.823 0.012 0.000 0.654 222 V HN 0.038 nan 8.190 nan 0.000 0.451 223 R N 0.998 121.501 120.500 0.005 0.000 2.096 223 R HA -0.160 4.180 4.340 0.000 0.000 0.235 223 R C 2.233 178.534 176.300 0.002 0.000 1.127 223 R CA 1.932 58.033 56.100 0.003 0.000 0.968 223 R CB -0.504 29.799 30.300 0.004 0.000 0.861 223 R HN 0.533 nan 8.270 nan 0.000 0.440 224 K N -0.802 119.601 120.400 0.005 0.000 2.103 224 K HA 0.028 4.348 4.320 0.000 0.000 0.204 224 K C 1.811 178.416 176.600 0.007 0.000 1.052 224 K CA 1.117 57.407 56.287 0.006 0.000 0.945 224 K CB -0.156 32.349 32.500 0.008 0.000 0.722 224 K HN 0.212 nan 8.250 nan 0.000 0.443 225 A N 1.251 124.076 122.820 0.008 0.000 1.972 225 A HA -0.093 4.227 4.320 0.000 0.000 0.219 225 A C 2.037 179.624 177.584 0.005 0.000 1.169 225 A CA 1.090 53.133 52.037 0.010 0.000 0.635 225 A CB -0.529 18.478 19.000 0.013 0.000 0.810 225 A HN 0.314 nan 8.150 nan 0.000 0.446 226 L N -1.331 119.891 121.223 -0.002 0.000 2.093 226 L HA 0.089 4.429 4.340 0.000 0.000 0.208 226 L C 1.652 178.518 176.870 -0.007 0.000 1.085 226 L CA 0.693 55.527 54.840 -0.010 0.000 0.755 226 L CB -1.012 41.038 42.059 -0.015 0.000 0.904 226 L HN 0.690 nan 8.230 nan 0.000 0.435 227 G N -0.823 107.976 108.800 -0.002 0.000 2.681 227 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 227 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 227 G C -2.134 172.764 174.900 -0.002 0.000 1.353 227 G CA -0.245 44.855 45.100 -0.000 0.000 0.872 227 G HN 0.050 nan 8.290 nan 0.000 0.557 228 P HA 0.024 nan 4.420 nan 0.000 0.216 228 P C 1.841 179.139 177.300 -0.005 0.000 1.153 228 P CA 1.667 64.766 63.100 -0.001 0.000 0.848 228 P CB 0.026 31.726 31.700 0.001 0.000 0.787 229 K N -0.770 119.625 120.400 -0.007 0.000 2.209 229 K HA 0.004 4.324 4.320 0.000 0.000 0.204 229 K C 1.894 178.483 176.600 -0.019 0.000 1.048 229 K CA 1.493 57.772 56.287 -0.013 0.000 0.940 229 K CB -0.817 31.674 32.500 -0.016 0.000 0.729 229 K HN 0.211 nan 8.250 nan 0.000 0.451 230 G N 1.580 110.369 108.800 -0.018 0.000 3.337 230 G HA2 -0.075 3.885 3.960 0.000 0.000 0.246 230 G HA3 -0.075 3.885 3.960 0.000 0.000 0.246 230 G C 1.280 176.171 174.900 -0.017 0.000 1.131 230 G CA -0.376 44.710 45.100 -0.023 0.000 0.773 230 G HN 0.288 nan 8.290 nan 0.000 0.544 231 R N 0.014 120.508 120.500 -0.010 0.000 2.152 231 R HA 0.001 4.341 4.340 0.000 0.000 0.232 231 R C 0.485 176.783 176.300 -0.003 0.000 1.117 231 R CA 1.377 57.475 56.100 -0.005 0.000 0.981 231 R CB -0.128 30.172 30.300 -0.001 0.000 0.870 231 R HN 0.026 nan 8.270 nan 0.000 0.451 232 D N 0.878 121.274 120.400 -0.006 0.000 2.340 232 D HA 0.203 4.843 4.640 0.000 0.000 0.217 232 D C 0.226 176.521 176.300 -0.008 0.000 1.081 232 D CA 0.107 54.105 54.000 -0.003 0.000 0.842 232 D CB 0.226 41.026 40.800 -0.001 0.000 0.934 232 D HN 0.255 nan 8.370 nan 0.000 0.511 233 I N 1.119 121.680 120.570 -0.015 0.000 2.441 233 I HA 0.103 4.273 4.170 0.000 0.000 0.287 233 I C 0.751 176.864 176.117 -0.008 0.000 1.049 233 I CA -0.338 60.949 61.300 -0.022 0.000 1.381 233 I CB 0.946 38.922 38.000 -0.039 0.000 1.409 233 I HN -0.360 nan 8.210 nan 0.000 0.523 234 M N 6.660 126.260 119.600 -0.000 0.000 2.200 234 M HA 0.324 4.804 4.480 0.000 0.000 0.355 234 M C -0.468 175.851 176.300 0.032 0.000 1.283 234 M CA 0.205 55.518 55.300 0.021 0.000 1.124 234 M CB 0.584 33.206 32.600 0.037 0.000 1.625 234 M HN 0.391 nan 8.290 nan 0.000 0.463 235 I N 4.893 125.486 120.570 0.038 0.000 2.306 235 I HA 0.273 4.443 4.170 0.000 0.000 0.288 235 I C -0.497 175.666 176.117 0.077 0.000 1.036 235 I CA -0.593 60.738 61.300 0.053 0.000 1.221 235 I CB 0.613 38.633 38.000 0.032 0.000 1.385 235 I HN 0.463 nan 8.210 nan 0.000 0.472 236 I N 5.767 126.418 120.570 0.137 0.000 2.315 236 I HA 0.183 4.353 4.170 0.000 0.000 0.291 236 I C 0.022 176.191 176.117 0.087 0.000 1.006 236 I CA -0.443 60.933 61.300 0.127 0.000 1.265 236 I CB 1.041 39.175 38.000 0.222 0.000 1.387 236 I HN 0.538 nan 8.210 nan 0.000 0.475 237 C N 6.697 126.016 119.300 0.032 0.000 2.265 237 C HA 0.305 4.765 4.460 0.000 0.000 0.332 237 C C 0.802 175.789 174.990 -0.005 0.000 1.248 237 C CA -1.060 57.971 59.018 0.021 0.000 1.727 237 C CB -0.470 27.276 27.740 0.010 0.000 2.348 237 C HN 0.615 nan 8.230 nan 0.000 0.519 238 K N 3.541 123.947 120.400 0.009 0.000 2.339 238 K HA 0.391 4.711 4.320 0.000 0.000 0.286 238 K C -0.295 176.316 176.600 0.019 0.000 1.050 238 K CA 0.004 56.291 56.287 0.000 0.000 0.956 238 K CB 0.505 33.023 32.500 0.030 0.000 0.990 238 K HN 0.516 nan 8.250 nan 0.000 0.475 239 I N 4.039 124.612 120.570 0.005 0.000 2.306 239 I HA 0.082 4.252 4.170 0.000 0.000 0.288 239 I C 0.679 176.818 176.117 0.037 0.000 1.036 239 I CA 0.128 61.433 61.300 0.008 0.000 1.221 239 I CB 0.751 38.743 38.000 -0.013 0.000 1.385 239 I HN 0.793 nan 8.210 nan 0.000 0.472 240 E N 4.020 124.268 120.200 0.081 0.000 2.606 240 E HA 0.072 4.422 4.350 0.000 0.000 0.224 240 E C -0.143 176.554 176.600 0.162 0.000 0.930 240 E CA -0.117 56.363 56.400 0.134 0.000 1.125 240 E CB 0.677 30.500 29.700 0.205 0.000 1.123 240 E HN 0.718 nan 8.360 nan 0.000 0.522 241 N N -0.802 117.967 118.700 0.115 0.000 3.038 241 N HA 0.073 4.813 4.740 0.000 0.000 0.307 241 N C 0.450 176.000 175.510 0.068 0.000 1.441 241 N CA -0.643 52.477 53.050 0.117 0.000 0.772 241 N CB 0.432 39.000 38.487 0.136 0.000 1.651 241 N HN -0.178 nan 8.380 nan 0.000 0.593 242 H N -0.806 118.263 119.070 -0.002 0.000 2.321 242 H HA 0.026 4.582 4.556 0.000 0.000 0.300 242 H C 1.486 176.793 175.328 -0.035 0.000 1.087 242 H CA 2.138 58.179 56.048 -0.012 0.000 1.319 242 H CB 0.272 30.030 29.762 -0.006 0.000 1.379 242 H HN 0.609 nan 8.280 nan 0.000 0.501 243 Q N -0.834 119.012 119.800 0.076 0.000 2.084 243 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 243 Q C 2.510 178.470 176.000 -0.068 0.000 0.978 243 Q CA 1.100 56.901 55.803 -0.003 0.000 0.844 243 Q CB -0.188 28.521 28.738 -0.048 0.000 0.898 243 Q HN 0.655 nan 8.270 nan 0.000 0.426 244 G N -0.118 108.628 108.800 -0.090 0.000 2.418 244 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 244 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 244 G C 1.455 176.310 174.900 -0.076 0.000 1.158 244 G CA 0.896 45.946 45.100 -0.084 0.000 0.771 244 G HN 0.228 nan 8.290 nan 0.000 0.545 245 V N 0.725 120.583 119.914 -0.094 0.000 2.343 245 V HA -0.243 3.877 4.120 0.000 0.000 0.247 245 V C 2.770 178.793 176.094 -0.118 0.000 1.051 245 V CA 2.242 64.477 62.300 -0.108 0.000 1.036 245 V CB -0.475 31.260 31.823 -0.146 0.000 0.654 245 V HN 0.533 nan 8.190 nan 0.000 0.451 246 Q N 0.306 120.019 119.800 -0.146 0.000 2.124 246 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 246 Q C 1.258 177.219 176.000 -0.065 0.000 0.977 246 Q CA 1.573 57.309 55.803 -0.112 0.000 0.850 246 Q CB -0.067 28.614 28.738 -0.095 0.000 0.901 246 Q HN 0.598 nan 8.270 nan 0.000 0.429 247 N N 0.767 119.432 118.700 -0.058 0.000 2.295 247 N HA 0.018 4.758 4.740 0.000 0.000 0.221 247 N C 1.036 176.521 175.510 -0.040 0.000 1.129 247 N CA 0.008 53.032 53.050 -0.043 0.000 0.836 247 N CB 0.345 38.807 38.487 -0.041 0.000 1.040 247 N HN 0.273 nan 8.380 nan 0.000 0.494 248 I N 1.265 121.809 120.570 -0.043 0.000 2.226 248 I HA -0.231 3.939 4.170 0.000 0.000 0.245 248 I C 1.401 177.501 176.117 -0.028 0.000 1.100 248 I CA 1.611 62.889 61.300 -0.037 0.000 1.374 248 I CB 0.046 38.023 38.000 -0.039 0.000 1.057 248 I HN 0.011 nan 8.210 nan 0.000 0.413 249 D N -0.080 120.304 120.400 -0.027 0.000 2.097 249 D HA -0.167 4.473 4.640 0.000 0.000 0.195 249 D C 2.450 178.737 176.300 -0.021 0.000 0.989 249 D CA 1.844 55.830 54.000 -0.023 0.000 0.827 249 D CB -0.442 40.344 40.800 -0.023 0.000 0.966 249 D HN 0.515 nan 8.370 nan 0.000 0.456 250 S N 0.564 116.251 115.700 -0.022 0.000 2.382 250 S HA -0.108 4.362 4.470 0.000 0.000 0.228 250 S C 2.296 176.885 174.600 -0.019 0.000 1.027 250 S CA 0.526 58.714 58.200 -0.020 0.000 0.991 250 S CB -0.660 62.528 63.200 -0.020 0.000 0.823 250 S HN 0.232 nan 8.310 nan 0.000 0.469 251 I N 1.319 121.876 120.570 -0.022 0.000 2.226 251 I HA -0.107 4.063 4.170 0.000 0.000 0.245 251 I C 2.454 178.563 176.117 -0.014 0.000 1.100 251 I CA 1.258 62.547 61.300 -0.019 0.000 1.374 251 I CB -0.367 37.618 38.000 -0.025 0.000 1.057 251 I HN 0.278 nan 8.210 nan 0.000 0.413 252 I N 0.239 120.799 120.570 -0.015 0.000 2.226 252 I HA -0.259 3.911 4.170 0.000 0.000 0.245 252 I C 2.640 178.751 176.117 -0.009 0.000 1.100 252 I CA 1.116 62.409 61.300 -0.012 0.000 1.374 252 I CB -0.317 37.675 38.000 -0.013 0.000 1.057 252 I HN 0.244 nan 8.210 nan 0.000 0.413 253 E N 0.744 120.936 120.200 -0.012 0.000 2.038 253 E HA -0.236 4.114 4.350 0.000 0.000 0.195 253 E C 2.081 178.677 176.600 -0.007 0.000 1.000 253 E CA 1.378 57.772 56.400 -0.011 0.000 0.803 253 E CB -0.141 29.551 29.700 -0.015 0.000 0.750 253 E HN 0.363 nan 8.360 nan 0.000 0.448 254 E N 0.850 121.046 120.200 -0.007 0.000 2.106 254 E HA -0.067 4.283 4.350 0.000 0.000 0.192 254 E C 1.332 177.933 176.600 0.002 0.000 0.984 254 E CA 0.425 56.823 56.400 -0.003 0.000 0.806 254 E CB -0.445 29.252 29.700 -0.005 0.000 0.750 254 E HN 0.200 nan 8.360 nan 0.000 0.458 255 S N 0.475 116.177 115.700 0.003 0.000 2.634 255 S HA 0.097 4.567 4.470 0.000 0.000 0.261 255 S C 0.611 175.219 174.600 0.013 0.000 1.271 255 S CA -0.475 57.731 58.200 0.009 0.000 0.985 255 S CB 1.072 64.277 63.200 0.009 0.000 0.968 255 S HN -0.090 nan 8.310 nan 0.000 0.568 256 D N 0.222 120.635 120.400 0.021 0.000 2.369 256 D HA 0.329 4.969 4.640 0.000 0.000 0.211 256 D C 0.758 177.074 176.300 0.026 0.000 1.077 256 D CA 0.679 54.693 54.000 0.024 0.000 0.842 256 D CB 0.592 41.411 40.800 0.032 0.000 0.947 256 D HN 0.785 nan 8.370 nan 0.000 0.509 257 G N 0.261 109.075 108.800 0.023 0.000 2.316 257 G HA2 0.346 4.306 3.960 0.000 0.000 0.296 257 G HA3 0.346 4.306 3.960 0.000 0.000 0.296 257 G C -1.949 172.952 174.900 0.001 0.000 1.399 257 G CA -0.686 44.423 45.100 0.014 0.000 0.833 257 G HN -0.071 nan 8.290 nan 0.000 0.565 258 I N 0.559 121.117 120.570 -0.019 0.000 2.647 258 I HA 0.559 4.729 4.170 0.000 0.000 0.295 258 I C -0.267 175.804 176.117 -0.077 0.000 1.078 258 I CA -0.752 60.526 61.300 -0.037 0.000 1.048 258 I CB 2.005 39.989 38.000 -0.027 0.000 1.239 258 I HN 0.605 nan 8.210 nan 0.000 0.421 259 M N 5.214 124.753 119.600 -0.101 0.000 2.294 259 M HA 0.421 4.901 4.480 0.000 0.000 0.335 259 M C -1.189 175.066 176.300 -0.074 0.000 1.079 259 M CA -0.790 54.429 55.300 -0.136 0.000 0.982 259 M CB 1.765 34.219 32.600 -0.242 0.000 1.651 259 M HN 0.244 nan 8.290 nan 0.000 0.437 260 V N 4.890 124.769 119.914 -0.059 0.000 2.313 260 V HA 0.252 4.372 4.120 0.000 0.000 0.252 260 V C 0.527 176.607 176.094 -0.023 0.000 1.112 260 V CA -0.464 61.818 62.300 -0.030 0.000 0.984 260 V CB 0.013 31.825 31.823 -0.019 0.000 1.157 260 V HN 0.871 nan 8.190 nan 0.000 0.493 261 A N 5.445 128.258 122.820 -0.011 0.000 2.922 261 A HA 0.332 4.652 4.320 0.000 0.000 0.298 261 A C 1.474 179.072 177.584 0.023 0.000 1.588 261 A CA -0.330 51.709 52.037 0.004 0.000 1.288 261 A CB -0.304 18.710 19.000 0.023 0.000 1.130 261 A HN 0.837 nan 8.150 nan 0.000 0.557 262 R N 1.558 122.068 120.500 0.017 0.000 2.092 262 R HA -0.115 4.225 4.340 0.000 0.000 0.231 262 R C 2.298 178.618 176.300 0.035 0.000 1.119 262 R CA 1.440 57.554 56.100 0.024 0.000 0.970 262 R CB -0.094 30.216 30.300 0.017 0.000 0.864 262 R HN 0.690 nan 8.270 nan 0.000 0.440 263 G N 1.349 110.171 108.800 0.037 0.000 2.433 263 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 263 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 263 G C 0.974 175.905 174.900 0.051 0.000 1.186 263 G CA 0.950 46.076 45.100 0.043 0.000 0.779 263 G HN 0.218 nan 8.290 nan 0.000 0.543 264 D N 0.240 120.674 120.400 0.056 0.000 2.117 264 D HA -0.060 4.580 4.640 0.000 0.000 0.197 264 D C 2.477 178.829 176.300 0.088 0.000 0.987 264 D CA 0.351 54.392 54.000 0.068 0.000 0.829 264 D CB -0.088 40.753 40.800 0.069 0.000 0.961 264 D HN 0.202 nan 8.370 nan 0.000 0.460 265 L N 0.951 122.222 121.223 0.079 0.000 2.083 265 L HA -0.110 4.230 4.340 0.000 0.000 0.209 265 L C 2.415 179.330 176.870 0.074 0.000 1.083 265 L CA 1.394 56.280 54.840 0.077 0.000 0.752 265 L CB -0.542 41.549 42.059 0.053 0.000 0.899 265 L HN 0.048 nan 8.230 nan 0.000 0.433 266 G N -0.870 107.968 108.800 0.064 0.000 2.422 266 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 266 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 266 G C 1.488 176.435 174.900 0.078 0.000 1.146 266 G CA 1.017 46.153 45.100 0.060 0.000 0.769 266 G HN 0.336 nan 8.290 nan 0.000 0.547 267 V N 0.619 120.591 119.914 0.097 0.000 2.323 267 V HA -0.083 4.037 4.120 0.000 0.000 0.244 267 V C 2.638 178.837 176.094 0.176 0.000 1.041 267 V CA 1.709 64.099 62.300 0.150 0.000 1.025 267 V CB -0.502 31.418 31.823 0.161 0.000 0.656 267 V HN 0.255 nan 8.190 nan 0.000 0.451 268 E N -0.078 120.203 120.200 0.134 0.000 2.110 268 E HA -0.008 4.342 4.350 0.000 0.000 0.193 268 E C 0.442 177.113 176.600 0.119 0.000 0.988 268 E CA 0.951 57.422 56.400 0.118 0.000 0.804 268 E CB 0.095 29.880 29.700 0.141 0.000 0.745 268 E HN 0.471 nan 8.360 nan 0.000 0.458 269 I N 0.481 121.120 120.570 0.116 0.000 2.689 269 I HA 0.205 4.375 4.170 0.000 0.000 0.299 269 I C -2.510 173.663 176.117 0.092 0.000 1.059 269 I CA -2.827 58.540 61.300 0.112 0.000 1.055 269 I CB 2.258 40.314 38.000 0.093 0.000 1.243 269 I HN -0.268 nan 8.210 nan 0.000 0.425 270 P HA 0.146 nan 4.420 nan 0.000 0.271 270 P C -0.099 177.230 177.300 0.048 0.000 1.216 270 P CA -0.172 62.965 63.100 0.063 0.000 0.776 270 P CB 0.885 32.617 31.700 0.053 0.000 0.881 271 A N 3.961 126.804 122.820 0.039 0.000 1.902 271 A HA -0.191 4.129 4.320 0.000 0.000 0.217 271 A C 1.838 179.436 177.584 0.024 0.000 1.181 271 A CA 1.468 53.523 52.037 0.030 0.000 0.623 271 A CB -1.068 17.945 19.000 0.022 0.000 0.818 271 A HN 0.667 nan 8.150 nan 0.000 0.443 272 E N 0.570 120.782 120.200 0.020 0.000 2.333 272 E HA -0.209 4.141 4.350 0.000 0.000 0.198 272 E C 1.482 178.092 176.600 0.017 0.000 1.007 272 E CA 1.488 57.898 56.400 0.016 0.000 0.845 272 E CB -0.281 29.427 29.700 0.013 0.000 0.766 272 E HN 0.630 nan 8.360 nan 0.000 0.507 273 K N 0.493 120.906 120.400 0.022 0.000 2.243 273 K HA 0.052 4.372 4.320 0.000 0.000 0.201 273 K C 2.128 178.737 176.600 0.015 0.000 1.051 273 K CA 0.643 56.941 56.287 0.019 0.000 0.970 273 K CB 0.218 32.733 32.500 0.026 0.000 0.755 273 K HN -0.058 nan 8.250 nan 0.000 0.465 274 V N 0.973 120.899 119.914 0.019 0.000 2.453 274 V HA -0.255 3.865 4.120 0.000 0.000 0.252 274 V C 2.094 178.195 176.094 0.012 0.000 1.068 274 V CA 1.509 63.819 62.300 0.017 0.000 1.070 274 V CB -0.455 31.381 31.823 0.022 0.000 0.664 274 V HN 0.088 nan 8.190 nan 0.000 0.461 275 V N -0.299 119.623 119.914 0.013 0.000 2.295 275 V HA -0.221 3.899 4.120 0.000 0.000 0.246 275 V C 2.403 178.502 176.094 0.008 0.000 1.049 275 V CA 1.972 64.280 62.300 0.012 0.000 1.024 275 V CB -0.498 31.333 31.823 0.014 0.000 0.648 275 V HN 0.435 nan 8.190 nan 0.000 0.447 276 V N 0.443 120.359 119.914 0.004 0.000 2.343 276 V HA -0.240 3.880 4.120 0.000 0.000 0.247 276 V C 2.723 178.814 176.094 -0.006 0.000 1.051 276 V CA 1.953 64.252 62.300 -0.001 0.000 1.036 276 V CB -1.234 30.587 31.823 -0.004 0.000 0.654 276 V HN 0.551 nan 8.190 nan 0.000 0.451 277 A N -0.789 122.027 122.820 -0.006 0.000 1.933 277 A HA -0.310 4.010 4.320 0.000 0.000 0.218 277 A C 2.264 179.845 177.584 -0.006 0.000 1.175 277 A CA 2.142 54.172 52.037 -0.012 0.000 0.628 277 A CB -0.530 18.462 19.000 -0.013 0.000 0.814 277 A HN 0.599 nan 8.150 nan 0.000 0.444 278 Q N -0.274 119.526 119.800 0.001 0.000 2.050 278 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 278 Q C 2.022 178.027 176.000 0.009 0.000 0.980 278 Q CA 1.923 57.730 55.803 0.006 0.000 0.840 278 Q CB -0.122 28.623 28.738 0.011 0.000 0.898 278 Q HN 0.682 nan 8.270 nan 0.000 0.424 279 K N -0.041 120.364 120.400 0.008 0.000 2.057 279 K HA -0.141 4.179 4.320 0.000 0.000 0.207 279 K C 2.038 178.638 176.600 0.001 0.000 1.049 279 K CA 1.484 57.775 56.287 0.007 0.000 0.931 279 K CB -0.127 32.374 32.500 0.001 0.000 0.714 279 K HN 0.246 nan 8.250 nan 0.000 0.440 280 I N 0.614 121.180 120.570 -0.006 0.000 2.226 280 I HA -0.271 3.899 4.170 0.000 0.000 0.245 280 I C 1.928 178.040 176.117 -0.008 0.000 1.100 280 I CA 0.973 62.266 61.300 -0.011 0.000 1.374 280 I CB -0.171 37.818 38.000 -0.018 0.000 1.057 280 I HN 0.024 nan 8.210 nan 0.000 0.413 281 L N 0.067 121.286 121.223 -0.008 0.000 2.109 281 L HA -0.101 4.239 4.340 0.000 0.000 0.207 281 L C 2.323 179.194 176.870 0.001 0.000 1.086 281 L CA 1.679 56.514 54.840 -0.008 0.000 0.760 281 L CB -0.546 41.505 42.059 -0.013 0.000 0.910 281 L HN 0.164 nan 8.230 nan 0.000 0.437 282 I N -1.539 119.038 120.570 0.011 0.000 2.252 282 I HA -0.287 3.883 4.170 0.000 0.000 0.245 282 I C 2.406 178.548 176.117 0.042 0.000 1.102 282 I CA 1.076 62.393 61.300 0.029 0.000 1.385 282 I CB -0.277 37.749 38.000 0.043 0.000 1.064 282 I HN 0.175 nan 8.210 nan 0.000 0.414 283 S N 0.525 116.245 115.700 0.033 0.000 2.368 283 S HA -0.171 4.299 4.470 0.000 0.000 0.225 283 S C 1.963 176.576 174.600 0.022 0.000 1.030 283 S CA 1.273 59.494 58.200 0.034 0.000 0.999 283 S CB -0.136 63.067 63.200 0.006 0.000 0.844 283 S HN 0.346 nan 8.310 nan 0.000 0.459 284 K N 0.217 120.621 120.400 0.007 0.000 2.097 284 K HA -0.051 4.269 4.320 0.000 0.000 0.206 284 K C 2.304 178.904 176.600 0.000 0.000 1.049 284 K CA 1.230 57.517 56.287 -0.000 0.000 0.933 284 K CB -0.313 32.182 32.500 -0.008 0.000 0.717 284 K HN 0.354 nan 8.250 nan 0.000 0.442 285 C N 0.877 120.180 119.300 0.004 0.000 2.446 285 C HA -0.068 4.392 4.460 0.000 0.000 0.277 285 C C 2.181 177.172 174.990 0.001 0.000 1.275 285 C CA 0.780 59.799 59.018 0.001 0.000 1.727 285 C CB -1.208 26.533 27.740 0.001 0.000 2.010 285 C HN 0.544 nan 8.230 nan 0.000 0.486 286 N N 0.519 119.231 118.700 0.020 0.000 2.120 286 N HA -0.126 4.614 4.740 0.000 0.000 0.188 286 N C 1.573 177.075 175.510 -0.014 0.000 1.024 286 N CA 1.205 54.268 53.050 0.020 0.000 0.852 286 N CB -0.129 38.429 38.487 0.119 0.000 1.003 286 N HN 0.280 nan 8.380 nan 0.000 0.424 287 V N 1.270 121.183 119.914 -0.001 0.000 2.358 287 V HA -0.167 3.953 4.120 0.000 0.000 0.246 287 V C 2.175 178.252 176.094 -0.030 0.000 1.047 287 V CA 1.782 64.071 62.300 -0.019 0.000 1.035 287 V CB -0.679 31.142 31.823 -0.004 0.000 0.658 287 V HN 0.361 nan 8.190 nan 0.000 0.452 288 A N -0.415 122.394 122.820 -0.019 0.000 2.168 288 A HA 0.279 4.599 4.320 0.000 0.000 0.215 288 A C 1.926 179.498 177.584 -0.021 0.000 1.152 288 A CA 1.009 53.037 52.037 -0.015 0.000 0.716 288 A CB -0.769 18.225 19.000 -0.010 0.000 0.794 288 A HN 1.286 nan 8.150 nan 0.000 0.465 289 G N -0.468 108.308 108.800 -0.041 0.000 2.273 289 G HA2 -0.264 3.696 3.960 0.000 0.000 0.280 289 G HA3 -0.264 3.696 3.960 0.000 0.000 0.280 289 G C -0.044 174.846 174.900 -0.017 0.000 1.047 289 G CA 0.783 45.858 45.100 -0.042 0.000 0.869 289 G HN 0.626 nan 8.290 nan 0.000 0.502 290 K N 0.330 120.722 120.400 -0.012 0.000 2.318 290 K HA 0.524 4.844 4.320 0.000 0.000 0.249 290 K C -2.560 174.039 176.600 -0.002 0.000 0.942 290 K CA -2.252 54.034 56.287 -0.002 0.000 0.808 290 K CB 2.748 35.249 32.500 0.001 0.000 1.189 290 K HN -0.034 nan 8.250 nan 0.000 0.428 291 P HA 0.012 nan 4.420 nan 0.000 0.268 291 P C -0.911 176.387 177.300 -0.002 0.000 1.204 291 P CA -0.257 62.847 63.100 0.007 0.000 0.768 291 P CB 0.866 32.580 31.700 0.022 0.000 0.842 292 V N 4.979 124.889 119.914 -0.007 0.000 2.709 292 V HA 0.511 4.631 4.120 0.000 0.000 0.308 292 V C -0.716 175.362 176.094 -0.026 0.000 1.062 292 V CA -0.958 61.332 62.300 -0.017 0.000 0.901 292 V CB 1.575 33.395 31.823 -0.005 0.000 1.003 292 V HN 0.295 nan 8.190 nan 0.000 0.425 293 I N 6.194 126.731 120.570 -0.056 0.000 2.433 293 I HA 0.461 4.631 4.170 0.000 0.000 0.292 293 I C -0.318 175.762 176.117 -0.061 0.000 1.001 293 I CA -0.388 60.869 61.300 -0.071 0.000 1.119 293 I CB 1.712 39.624 38.000 -0.146 0.000 1.289 293 I HN 0.622 nan 8.210 nan 0.000 0.438 294 C N 6.322 125.599 119.300 -0.037 0.000 2.285 294 C HA 0.864 5.324 4.460 0.000 0.000 0.335 294 C C 0.396 175.370 174.990 -0.027 0.000 1.267 294 C CA -0.123 58.880 59.018 -0.026 0.000 1.762 294 C CB -0.645 27.089 27.740 -0.010 0.000 2.365 294 C HN 0.859 nan 8.230 nan 0.000 0.527 295 A N 4.845 127.650 122.820 -0.026 0.000 2.401 295 A HA 0.922 5.242 4.320 0.000 0.000 0.310 295 A C -0.168 177.416 177.584 -0.001 0.000 1.075 295 A CA -0.136 51.890 52.037 -0.018 0.000 0.746 295 A CB 1.036 20.014 19.000 -0.036 0.000 1.277 295 A HN 1.335 nan 8.150 nan 0.000 0.425 296 T N 1.655 116.214 114.554 0.008 0.000 0.545 296 T HA -0.080 4.270 4.350 0.000 0.000 0.773 296 T C -0.017 174.691 174.700 0.013 0.000 0.992 296 T CA 0.274 62.384 62.100 0.016 0.000 4.074 296 T CB -0.674 68.208 68.868 0.023 0.000 2.301 296 T HN 1.431 nan 8.240 nan 0.000 0.398 297 Q N 0.419 120.227 119.800 0.013 0.000 2.480 297 Q HA -0.245 4.095 4.340 0.000 0.000 0.265 297 Q C 1.357 177.358 176.000 0.002 0.000 1.072 297 Q CA 1.602 57.411 55.803 0.010 0.000 1.018 297 Q CB -1.069 27.680 28.738 0.017 0.000 1.433 297 Q HN 0.846 nan 8.270 nan 0.000 0.513 298 M N -0.918 118.681 119.600 -0.002 0.000 2.156 298 M HA -0.078 4.402 4.480 0.000 0.000 0.264 298 M C 1.221 177.511 176.300 -0.016 0.000 1.067 298 M CA 1.358 56.654 55.300 -0.006 0.000 1.131 298 M CB 0.267 32.865 32.600 -0.003 0.000 1.368 298 M HN 0.157 nan 8.290 nan 0.000 0.416 299 L N -0.245 120.963 121.223 -0.025 0.000 2.913 299 L HA 0.164 4.504 4.340 0.000 0.000 0.283 299 L C 1.010 177.843 176.870 -0.062 0.000 1.336 299 L CA -0.306 54.505 54.840 -0.048 0.000 0.815 299 L CB 0.483 42.511 42.059 -0.051 0.000 1.188 299 L HN 0.092 nan 8.230 nan 0.000 0.551 300 E N 0.942 121.116 120.200 -0.043 0.000 2.118 300 E HA -0.229 4.121 4.350 0.000 0.000 0.195 300 E C 2.089 178.637 176.600 -0.086 0.000 0.992 300 E CA 2.005 58.376 56.400 -0.049 0.000 0.804 300 E CB 0.277 29.983 29.700 0.010 0.000 0.741 300 E HN 0.538 nan 8.360 nan 0.000 0.458 301 S N -0.540 115.148 115.700 -0.019 0.000 2.474 301 S HA -0.084 4.386 4.470 0.000 0.000 0.235 301 S C 1.823 176.398 174.600 -0.040 0.000 0.997 301 S CA 0.819 59.055 58.200 0.061 0.000 0.949 301 S CB -0.180 63.065 63.200 0.074 0.000 0.766 301 S HN 0.286 nan 8.310 nan 0.000 0.517 302 M N 1.473 120.997 119.600 -0.126 0.000 2.618 302 M HA 0.051 4.531 4.480 0.000 0.000 0.240 302 M C 1.386 177.611 176.300 -0.125 0.000 1.123 302 M CA 0.518 55.752 55.300 -0.110 0.000 1.060 302 M CB -0.477 32.049 32.600 -0.122 0.000 1.535 302 M HN 0.381 nan 8.290 nan 0.000 0.507 303 T N -0.271 114.038 114.554 -0.407 0.000 2.833 303 T HA -0.142 4.208 4.350 0.000 0.000 0.269 303 T C 0.842 175.215 174.700 -0.546 0.000 1.054 303 T CA 1.411 63.139 62.100 -0.619 0.000 1.135 303 T CB -0.162 68.070 68.868 -1.060 0.000 0.869 303 T HN 0.520 nan 8.240 nan 0.000 0.466 304 Y N 0.042 120.417 120.300 0.124 0.000 2.432 304 Y HA 0.448 4.998 4.550 0.000 0.000 0.252 304 Y C 0.623 176.687 175.900 0.274 0.000 1.097 304 Y CA -1.218 56.973 58.100 0.152 0.000 1.250 304 Y CB -0.114 38.390 38.460 0.074 0.000 1.245 304 Y HN 0.082 nan 8.280 nan 0.000 0.522 305 N N 2.611 121.480 118.700 0.282 0.000 2.292 305 N HA 0.217 4.957 4.740 0.000 0.000 0.303 305 N C -2.261 173.040 175.510 -0.348 0.000 1.140 305 N CA -2.042 51.056 53.050 0.080 0.000 0.788 305 N CB 2.100 40.607 38.487 0.033 0.000 1.361 305 N HN -0.247 nan 8.380 nan 0.000 0.489 306 P HA -0.069 nan 4.420 nan 0.000 0.221 306 P C -0.247 176.822 177.300 -0.385 0.000 1.150 306 P CA 1.256 63.861 63.100 -0.825 0.000 0.800 306 P CB 0.560 31.939 31.700 -0.535 0.000 0.787 307 R N -0.218 120.112 120.500 -0.284 0.000 2.744 307 R HA 0.485 4.825 4.340 0.000 0.000 0.279 307 R C -2.540 173.576 176.300 -0.307 0.000 0.977 307 R CA -2.207 53.712 56.100 -0.301 0.000 0.906 307 R CB 2.060 32.273 30.300 -0.145 0.000 1.197 307 R HN -0.020 nan 8.270 nan 0.000 0.463 308 P HA 0.077 nan 4.420 nan 0.000 0.278 308 P C -0.497 176.706 177.300 -0.161 0.000 1.258 308 P CA -0.454 62.470 63.100 -0.295 0.000 0.811 308 P CB 0.919 32.383 31.700 -0.392 0.000 1.063 309 T N -0.508 113.990 114.554 -0.095 0.000 2.813 309 T HA 0.155 4.505 4.350 0.000 0.000 0.297 309 T C 1.505 176.182 174.700 -0.038 0.000 1.036 309 T CA -0.532 61.539 62.100 -0.049 0.000 1.044 309 T CB 0.435 69.289 68.868 -0.023 0.000 0.993 309 T HN 0.185 nan 8.240 nan 0.000 0.535 310 R N 1.495 121.986 120.500 -0.015 0.000 2.081 310 R HA -0.003 4.337 4.340 0.000 0.000 0.235 310 R C 2.721 179.024 176.300 0.004 0.000 1.131 310 R CA 1.589 57.689 56.100 0.000 0.000 0.960 310 R CB -1.854 28.452 30.300 0.009 0.000 0.856 310 R HN 0.867 nan 8.270 nan 0.000 0.436 311 A N 1.338 124.158 122.820 0.001 0.000 1.933 311 A HA -0.177 4.143 4.320 0.000 0.000 0.218 311 A C 2.078 179.662 177.584 0.001 0.000 1.175 311 A CA 1.485 53.526 52.037 0.005 0.000 0.628 311 A CB -0.319 18.684 19.000 0.005 0.000 0.814 311 A HN 0.380 nan 8.150 nan 0.000 0.444 312 E N -0.540 119.652 120.200 -0.012 0.000 2.047 312 E HA -0.110 4.240 4.350 0.000 0.000 0.191 312 E C 1.985 178.575 176.600 -0.017 0.000 0.987 312 E CA 1.248 57.635 56.400 -0.021 0.000 0.799 312 E CB -0.236 29.438 29.700 -0.043 0.000 0.752 312 E HN 0.365 nan 8.360 nan 0.000 0.449 313 V N 0.912 120.817 119.914 -0.014 0.000 2.295 313 V HA -0.281 3.839 4.120 0.000 0.000 0.246 313 V C 2.458 178.558 176.094 0.011 0.000 1.049 313 V CA 1.971 64.276 62.300 0.008 0.000 1.024 313 V CB -0.533 31.309 31.823 0.031 0.000 0.648 313 V HN 0.322 nan 8.190 nan 0.000 0.447 314 S N -0.077 115.633 115.700 0.018 0.000 2.383 314 S HA -0.289 4.181 4.470 0.000 0.000 0.229 314 S C 1.867 176.478 174.600 0.017 0.000 1.030 314 S CA 2.187 60.405 58.200 0.030 0.000 1.002 314 S CB -0.493 62.731 63.200 0.040 0.000 0.829 314 S HN 0.698 nan 8.310 nan 0.000 0.467 315 D N 0.379 120.783 120.400 0.008 0.000 2.097 315 D HA -0.083 4.557 4.640 0.000 0.000 0.195 315 D C 1.902 178.191 176.300 -0.019 0.000 0.989 315 D CA 1.516 55.517 54.000 0.002 0.000 0.827 315 D CB -0.331 40.471 40.800 0.002 0.000 0.966 315 D HN 0.330 nan 8.370 nan 0.000 0.456 316 V N 0.741 120.638 119.914 -0.027 0.000 2.343 316 V HA -0.199 3.921 4.120 0.000 0.000 0.247 316 V C 2.575 178.604 176.094 -0.109 0.000 1.051 316 V CA 1.728 64.000 62.300 -0.046 0.000 1.036 316 V CB -0.992 30.816 31.823 -0.024 0.000 0.654 316 V HN 0.323 nan 8.190 nan 0.000 0.451 317 A N 0.546 123.279 122.820 -0.145 0.000 1.877 317 A HA -0.222 4.098 4.320 0.000 0.000 0.216 317 A C 2.101 179.374 177.584 -0.519 0.000 1.186 317 A CA 1.969 53.797 52.037 -0.347 0.000 0.620 317 A CB -0.676 18.173 19.000 -0.252 0.000 0.822 317 A HN 0.590 nan 8.150 nan 0.000 0.443 318 N N 0.419 119.028 118.700 -0.152 0.000 2.223 318 N HA -0.114 4.626 4.740 0.000 0.000 0.185 318 N C 1.880 177.408 175.510 0.029 0.000 1.016 318 N CA 1.359 54.445 53.050 0.060 0.000 0.863 318 N CB -0.444 38.124 38.487 0.134 0.000 0.983 318 N HN 0.494 nan 8.380 nan 0.000 0.429 319 A N 0.926 123.729 122.820 -0.028 0.000 1.933 319 A HA -0.079 4.241 4.320 0.000 0.000 0.218 319 A C 2.526 180.109 177.584 -0.001 0.000 1.175 319 A CA 1.190 53.224 52.037 -0.005 0.000 0.628 319 A CB -0.671 18.320 19.000 -0.015 0.000 0.814 319 A HN 0.102 nan 8.150 nan 0.000 0.444 320 V N -0.975 118.890 119.914 -0.083 0.000 2.343 320 V HA -0.222 3.898 4.120 0.000 0.000 0.247 320 V C 2.311 178.453 176.094 0.080 0.000 1.051 320 V CA 1.903 64.166 62.300 -0.062 0.000 1.036 320 V CB -1.065 30.646 31.823 -0.186 0.000 0.654 320 V HN 0.528 nan 8.190 nan 0.000 0.451 321 F N 0.911 120.911 119.950 0.083 0.000 2.171 321 F HA -0.115 4.412 4.527 0.000 0.000 0.300 321 F C 2.232 178.076 175.800 0.073 0.000 1.090 321 F CA 1.068 59.117 58.000 0.081 0.000 1.293 321 F CB -1.396 37.630 39.000 0.043 0.000 1.013 321 F HN 0.253 nan 8.300 nan 0.000 0.486 322 N N -0.722 118.117 118.700 0.232 0.000 2.289 322 N HA -0.033 4.707 4.740 0.000 0.000 0.184 322 N C 1.451 177.070 175.510 0.182 0.000 1.016 322 N CA 0.810 53.945 53.050 0.143 0.000 0.872 322 N CB -0.165 38.379 38.487 0.095 0.000 0.973 322 N HN 0.397 nan 8.380 nan 0.000 0.433 323 G N -0.150 108.807 108.800 0.263 0.000 2.154 323 G HA2 -0.173 3.787 3.960 0.000 0.000 0.186 323 G HA3 -0.173 3.787 3.960 0.000 0.000 0.186 323 G C -0.003 174.991 174.900 0.156 0.000 1.000 323 G CA -0.068 45.243 45.100 0.351 0.000 0.664 323 G HN 0.475 nan 8.290 nan 0.000 0.513 324 A N 0.061 122.937 122.820 0.094 0.000 2.477 324 A HA 0.564 4.884 4.320 0.000 0.000 0.246 324 A C 1.085 178.680 177.584 0.019 0.000 1.078 324 A CA 1.044 53.106 52.037 0.041 0.000 0.770 324 A CB 0.218 19.233 19.000 0.024 0.000 1.011 324 A HN 0.293 nan 8.150 nan 0.000 0.494 325 D N 0.350 120.754 120.400 0.007 0.000 2.117 325 D HA -0.021 4.619 4.640 0.000 0.000 0.197 325 D C 0.130 176.436 176.300 0.009 0.000 0.987 325 D CA 1.622 55.624 54.000 0.003 0.000 0.829 325 D CB -0.007 40.796 40.800 0.004 0.000 0.961 325 D HN 0.552 nan 8.370 nan 0.000 0.460 326 C N -0.037 119.266 119.300 0.006 0.000 2.712 326 C HA 0.688 5.148 4.460 0.000 0.000 0.308 326 C C -0.192 174.798 174.990 -0.001 0.000 1.201 326 C CA -1.223 57.800 59.018 0.009 0.000 1.554 326 C CB 1.478 29.227 27.740 0.015 0.000 2.117 326 C HN 0.128 nan 8.230 nan 0.000 0.480 327 V N 0.693 120.610 119.914 0.006 0.000 2.919 327 V HA 0.834 4.954 4.120 0.000 0.000 0.316 327 V C -0.574 175.529 176.094 0.015 0.000 1.077 327 V CA -0.691 61.611 62.300 0.002 0.000 0.977 327 V CB 1.774 33.597 31.823 -0.001 0.000 1.039 327 V HN 1.006 nan 8.190 nan 0.000 0.441 328 M N 2.861 122.468 119.600 0.012 0.000 2.518 328 M HA 0.744 5.224 4.480 0.000 0.000 0.300 328 M C -2.121 174.198 176.300 0.031 0.000 1.175 328 M CA -0.628 54.689 55.300 0.027 0.000 0.890 328 M CB 2.247 34.855 32.600 0.013 0.000 1.710 328 M HN 0.744 nan 8.290 nan 0.000 0.453 329 L N 2.440 123.691 121.223 0.046 0.000 2.362 329 L HA 0.550 4.890 4.340 0.000 0.000 0.275 329 L C -0.198 176.702 176.870 0.050 0.000 0.998 329 L CA -0.283 54.580 54.840 0.039 0.000 0.820 329 L CB 2.187 44.268 42.059 0.037 0.000 1.270 329 L HN 0.851 nan 8.230 nan 0.000 0.415 330 S N 1.064 116.785 115.700 0.035 0.000 3.026 330 S HA 0.152 4.622 4.470 0.000 0.000 0.169 330 S C 1.571 176.185 174.600 0.024 0.000 0.680 330 S CA 0.471 58.698 58.200 0.045 0.000 0.826 330 S CB -0.094 63.134 63.200 0.046 0.000 0.779 330 S HN 0.866 nan 8.310 nan 0.000 0.664 331 G N 1.242 110.042 108.800 0.000 0.000 2.422 331 G HA2 -0.139 3.821 3.960 0.000 0.000 0.218 331 G HA3 -0.139 3.821 3.960 0.000 0.000 0.218 331 G C 1.037 175.905 174.900 -0.053 0.000 1.140 331 G CA 0.878 45.962 45.100 -0.028 0.000 0.775 331 G HN 0.499 nan 8.290 nan 0.000 0.545 332 E N 0.247 120.413 120.200 -0.058 0.000 2.160 332 E HA -0.096 4.254 4.350 0.000 0.000 0.195 332 E C 2.714 179.298 176.600 -0.028 0.000 0.991 332 E CA 1.752 58.109 56.400 -0.071 0.000 0.810 332 E CB -0.230 29.439 29.700 -0.053 0.000 0.742 332 E HN 0.605 nan 8.360 nan 0.000 0.466 333 T N -2.849 111.705 114.554 -0.001 0.000 3.023 333 T HA 0.357 4.707 4.350 0.000 0.000 0.249 333 T C 1.974 176.686 174.700 0.020 0.000 1.050 333 T CA 0.266 62.377 62.100 0.018 0.000 1.088 333 T CB 0.118 69.009 68.868 0.039 0.000 0.946 333 T HN 0.130 nan 8.240 nan 0.000 0.480 334 A N 3.319 126.149 122.820 0.017 0.000 1.873 334 A HA 0.043 4.363 4.320 0.000 0.000 0.215 334 A C 2.188 179.770 177.584 -0.003 0.000 1.186 334 A CA 1.550 53.598 52.037 0.018 0.000 0.616 334 A CB -0.342 18.663 19.000 0.008 0.000 0.823 334 A HN 0.724 nan 8.150 nan 0.000 0.442 335 K N -1.270 119.115 120.400 -0.025 0.000 2.477 335 K HA 0.307 4.628 4.320 0.000 0.000 0.208 335 K C 0.682 177.258 176.600 -0.039 0.000 1.117 335 K CA 0.244 56.513 56.287 -0.030 0.000 1.039 335 K CB 0.154 32.633 32.500 -0.035 0.000 0.937 335 K HN 0.248 nan 8.250 nan 0.000 0.570 336 G N 1.503 110.270 108.800 -0.056 0.000 2.606 336 G HA2 0.072 4.032 3.960 0.000 0.000 0.252 336 G HA3 0.072 4.032 3.960 0.000 0.000 0.252 336 G C 0.169 175.010 174.900 -0.099 0.000 1.206 336 G CA -0.539 44.510 45.100 -0.085 0.000 0.861 336 G HN 0.063 nan 8.290 nan 0.000 0.561 337 K N -0.411 119.893 120.400 -0.159 0.000 2.097 337 K HA -0.056 4.264 4.320 0.000 0.000 0.205 337 K C -0.148 176.129 176.600 -0.538 0.000 1.050 337 K CA 1.223 57.269 56.287 -0.401 0.000 0.938 337 K CB -0.021 32.116 32.500 -0.606 0.000 0.718 337 K HN 0.577 nan 8.250 nan 0.000 0.442 338 Y N -0.478 119.813 120.300 -0.015 0.000 2.562 338 Y HA 0.212 4.762 4.550 0.000 0.000 0.363 338 Y C -2.113 173.788 175.900 0.003 0.000 0.991 338 Y CA -2.167 55.934 58.100 0.002 0.000 1.121 338 Y CB 1.042 39.507 38.460 0.007 0.000 1.159 338 Y HN 0.035 nan 8.280 nan 0.000 0.651 339 P HA -0.132 nan 4.420 nan 0.000 0.215 339 P C 1.122 178.472 177.300 0.083 0.000 1.157 339 P CA 1.553 64.694 63.100 0.068 0.000 0.863 339 P CB 0.508 32.231 31.700 0.038 0.000 0.787 340 N N -0.137 118.615 118.700 0.086 0.000 2.120 340 N HA -0.149 4.591 4.740 0.000 0.000 0.188 340 N C 1.621 177.189 175.510 0.098 0.000 1.024 340 N CA 1.297 54.395 53.050 0.081 0.000 0.852 340 N CB -0.675 37.854 38.487 0.070 0.000 1.003 340 N HN 0.228 nan 8.380 nan 0.000 0.424 341 E N 0.694 120.974 120.200 0.134 0.000 2.110 341 E HA -0.074 4.276 4.350 0.000 0.000 0.193 341 E C 1.994 178.697 176.600 0.171 0.000 0.988 341 E CA 0.309 56.797 56.400 0.147 0.000 0.804 341 E CB -0.421 29.368 29.700 0.148 0.000 0.745 341 E HN 0.056 nan 8.360 nan 0.000 0.458 342 V N 0.004 119.999 119.914 0.136 0.000 2.343 342 V HA -0.218 3.902 4.120 0.000 0.000 0.247 342 V C 2.001 178.163 176.094 0.114 0.000 1.051 342 V CA 1.415 63.778 62.300 0.106 0.000 1.036 342 V CB -0.094 31.761 31.823 0.053 0.000 0.654 342 V HN 0.150 nan 8.190 nan 0.000 0.451 343 V N -0.320 119.649 119.914 0.092 0.000 2.343 343 V HA -0.314 3.806 4.120 0.000 0.000 0.247 343 V C 2.448 178.588 176.094 0.076 0.000 1.051 343 V CA 2.466 64.811 62.300 0.076 0.000 1.036 343 V CB -0.708 31.153 31.823 0.063 0.000 0.654 343 V HN 0.604 nan 8.190 nan 0.000 0.451 344 Q N -1.545 118.301 119.800 0.076 0.000 2.124 344 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 344 Q C 2.181 178.192 176.000 0.019 0.000 0.977 344 Q CA 2.029 57.853 55.803 0.034 0.000 0.850 344 Q CB -0.230 28.516 28.738 0.013 0.000 0.901 344 Q HN 0.707 nan 8.270 nan 0.000 0.429 345 Y N 0.126 120.426 120.300 -0.001 0.000 2.181 345 Y HA -0.222 4.328 4.550 0.000 0.000 0.288 345 Y C 2.267 178.161 175.900 -0.010 0.000 1.146 345 Y CA 1.539 59.633 58.100 -0.009 0.000 1.164 345 Y CB -0.044 38.406 38.460 -0.017 0.000 0.982 345 Y HN 0.126 nan 8.280 nan 0.000 0.515 346 M N -1.019 118.680 119.600 0.166 0.000 2.117 346 M HA -0.199 4.281 4.480 0.000 0.000 0.262 346 M C 2.287 178.614 176.300 0.045 0.000 1.065 346 M CA 1.853 57.207 55.300 0.089 0.000 1.114 346 M CB -0.147 32.489 32.600 0.062 0.000 1.361 346 M HN 0.276 nan 8.290 nan 0.000 0.408 347 A N 0.291 123.132 122.820 0.035 0.000 1.902 347 A HA -0.220 4.100 4.320 0.000 0.000 0.217 347 A C 2.138 179.717 177.584 -0.008 0.000 1.181 347 A CA 1.927 53.971 52.037 0.012 0.000 0.623 347 A CB -0.774 18.235 19.000 0.015 0.000 0.818 347 A HN 0.613 nan 8.150 nan 0.000 0.443 348 R N -0.216 120.271 120.500 -0.023 0.000 2.081 348 R HA -0.074 4.266 4.340 0.000 0.000 0.235 348 R C 1.895 178.180 176.300 -0.026 0.000 1.131 348 R CA 1.765 57.837 56.100 -0.048 0.000 0.960 348 R CB -0.408 29.818 30.300 -0.124 0.000 0.856 348 R HN 0.531 nan 8.270 nan 0.000 0.436 349 I N 0.195 120.767 120.570 0.003 0.000 2.286 349 I HA -0.340 3.830 4.170 0.000 0.000 0.248 349 I C 2.459 178.550 176.117 -0.043 0.000 1.115 349 I CA 0.922 62.224 61.300 0.002 0.000 1.392 349 I CB -0.272 37.747 38.000 0.033 0.000 1.065 349 I HN 0.324 nan 8.210 nan 0.000 0.418 350 C N 0.098 119.373 119.300 -0.042 0.000 2.429 350 C HA -0.130 4.330 4.460 0.000 0.000 0.277 350 C C 2.681 177.630 174.990 -0.068 0.000 1.262 350 C CA 0.372 59.351 59.018 -0.066 0.000 1.733 350 C CB -0.826 26.889 27.740 -0.042 0.000 2.010 350 C HN 0.455 nan 8.230 nan 0.000 0.483 351 L N 1.281 122.473 121.223 -0.053 0.000 2.056 351 L HA -0.077 4.263 4.340 0.000 0.000 0.207 351 L C 2.474 179.321 176.870 -0.039 0.000 1.078 351 L CA 1.986 56.791 54.840 -0.059 0.000 0.749 351 L CB -1.086 40.946 42.059 -0.045 0.000 0.901 351 L HN 0.305 nan 8.230 nan 0.000 0.433 352 E N -0.346 119.841 120.200 -0.021 0.000 2.077 352 E HA -0.159 4.191 4.350 0.000 0.000 0.193 352 E C 2.140 178.758 176.600 0.030 0.000 0.989 352 E CA 1.498 57.904 56.400 0.009 0.000 0.800 352 E CB -0.283 29.427 29.700 0.015 0.000 0.746 352 E HN 0.436 nan 8.360 nan 0.000 0.452 353 A N 0.464 123.265 122.820 -0.032 0.000 1.972 353 A HA -0.229 4.091 4.320 0.000 0.000 0.219 353 A C 2.211 179.852 177.584 0.095 0.000 1.169 353 A CA 1.684 53.677 52.037 -0.073 0.000 0.635 353 A CB -0.643 18.063 19.000 -0.490 0.000 0.810 353 A HN 0.421 nan 8.150 nan 0.000 0.446 354 Q N -0.136 119.678 119.800 0.023 0.000 2.124 354 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 354 Q C 2.174 178.224 176.000 0.083 0.000 0.977 354 Q CA 1.702 57.527 55.803 0.036 0.000 0.850 354 Q CB -0.107 28.588 28.738 -0.073 0.000 0.901 354 Q HN 0.657 nan 8.270 nan 0.000 0.429 355 S N 0.363 116.110 115.700 0.078 0.000 2.368 355 S HA -0.137 4.333 4.470 0.000 0.000 0.225 355 S C 1.920 176.615 174.600 0.159 0.000 1.030 355 S CA 1.045 59.303 58.200 0.096 0.000 0.999 355 S CB -0.251 62.993 63.200 0.073 0.000 0.844 355 S HN 0.552 nan 8.310 nan 0.000 0.459 356 A N 0.581 123.533 122.820 0.219 0.000 2.121 356 A HA 0.165 4.485 4.320 0.000 0.000 0.218 356 A C 0.878 178.659 177.584 0.328 0.000 1.154 356 A CA 0.336 52.532 52.037 0.266 0.000 0.679 356 A CB -0.395 18.797 19.000 0.319 0.000 0.795 356 A HN 0.383 nan 8.150 nan 0.000 0.458 357 L N 0.796 122.223 121.223 0.340 0.000 2.455 357 L HA 0.155 4.495 4.340 0.000 0.000 0.272 357 L C 0.074 177.086 176.870 0.236 0.000 1.174 357 L CA -0.016 55.013 54.840 0.316 0.000 0.869 357 L CB 0.198 42.451 42.059 0.322 0.000 1.130 357 L HN 0.224 nan 8.230 nan 0.000 0.474 358 N N 3.090 121.864 118.700 0.123 0.000 2.602 358 N HA 0.073 4.813 4.740 0.000 0.000 0.238 358 N C 0.605 176.241 175.510 0.209 0.000 1.084 358 N CA 0.003 53.083 53.050 0.050 0.000 0.952 358 N CB 0.596 38.907 38.487 -0.293 0.000 1.244 358 N HN 0.657 nan 8.380 nan 0.000 0.512 359 E N 1.205 121.580 120.200 0.291 0.000 2.153 359 E HA -0.197 4.153 4.350 0.000 0.000 0.194 359 E C 0.841 177.664 176.600 0.372 0.000 0.988 359 E CA 1.103 57.718 56.400 0.360 0.000 0.811 359 E CB -0.064 29.856 29.700 0.366 0.000 0.746 359 E HN 0.605 nan 8.360 nan 0.000 0.466 360 Y N 0.354 120.725 120.300 0.118 0.000 2.163 360 Y HA -0.219 4.331 4.550 0.000 0.000 0.288 360 Y C 2.062 177.957 175.900 -0.008 0.000 1.136 360 Y CA 1.111 59.117 58.100 -0.157 0.000 1.147 360 Y CB -0.285 38.028 38.460 -0.245 0.000 0.987 360 Y HN -0.140 nan 8.280 nan 0.000 0.509 361 V N -0.235 119.679 119.914 0.001 0.000 2.343 361 V HA -0.309 3.811 4.120 0.000 0.000 0.247 361 V C 2.237 178.305 176.094 -0.043 0.000 1.051 361 V CA 2.098 64.339 62.300 -0.098 0.000 1.036 361 V CB -0.900 30.867 31.823 -0.093 0.000 0.654 361 V HN 0.486 nan 8.190 nan 0.000 0.451 362 F N -0.504 119.416 119.950 -0.049 0.000 2.126 362 F HA -0.271 4.256 4.527 0.000 0.000 0.299 362 F C 2.217 178.036 175.800 0.033 0.000 1.096 362 F CA 1.913 59.913 58.000 -0.000 0.000 1.255 362 F CB -0.177 38.860 39.000 0.061 0.000 0.997 362 F HN 0.273 nan 8.300 nan 0.000 0.479 363 F N 1.538 121.559 119.950 0.118 0.000 2.102 363 F HA -0.242 4.285 4.527 0.000 0.000 0.298 363 F C 2.164 177.958 175.800 -0.009 0.000 1.105 363 F CA 1.780 59.813 58.000 0.055 0.000 1.239 363 F CB -1.073 37.915 39.000 -0.020 0.000 0.991 363 F HN -0.119 nan 8.300 nan 0.000 0.474 364 N N 0.333 118.732 118.700 -0.501 0.000 2.166 364 N HA -0.146 4.594 4.740 0.000 0.000 0.186 364 N C 2.023 177.363 175.510 -0.282 0.000 1.019 364 N CA 1.578 54.294 53.050 -0.557 0.000 0.856 364 N CB -0.623 37.555 38.487 -0.516 0.000 0.993 364 N HN 0.302 nan 8.380 nan 0.000 0.426 365 S N 1.201 116.804 115.700 -0.162 0.000 2.368 365 S HA -0.004 4.466 4.470 0.000 0.000 0.225 365 S C 2.139 176.705 174.600 -0.056 0.000 1.030 365 S CA 0.597 58.735 58.200 -0.104 0.000 0.999 365 S CB -0.151 62.986 63.200 -0.106 0.000 0.844 365 S HN 0.228 nan 8.310 nan 0.000 0.459 366 I N 1.523 122.096 120.570 0.004 0.000 2.226 366 I HA -0.190 3.980 4.170 0.000 0.000 0.245 366 I C 2.475 178.592 176.117 -0.000 0.000 1.100 366 I CA 1.194 62.497 61.300 0.006 0.000 1.374 366 I CB -0.164 37.835 38.000 -0.001 0.000 1.057 366 I HN 0.207 nan 8.210 nan 0.000 0.413 367 K N 1.115 121.516 120.400 0.002 0.000 2.057 367 K HA -0.197 4.123 4.320 0.000 0.000 0.207 367 K C 2.018 178.602 176.600 -0.026 0.000 1.049 367 K CA 1.315 57.624 56.287 0.037 0.000 0.931 367 K CB 0.070 32.434 32.500 -0.227 0.000 0.714 367 K HN 0.148 nan 8.250 nan 0.000 0.440 368 K N 0.485 120.839 120.400 -0.077 0.000 2.209 368 K HA -0.125 4.195 4.320 0.000 0.000 0.204 368 K C 1.931 178.513 176.600 -0.030 0.000 1.048 368 K CA 0.981 57.230 56.287 -0.063 0.000 0.940 368 K CB -0.086 32.367 32.500 -0.078 0.000 0.729 368 K HN 0.280 nan 8.250 nan 0.000 0.451 369 L N 1.307 122.520 121.223 -0.016 0.000 2.554 369 L HA -0.031 4.309 4.340 0.000 0.000 0.226 369 L C 0.589 177.475 176.870 0.027 0.000 1.137 369 L CA 0.176 55.016 54.840 -0.000 0.000 0.863 369 L CB -0.035 42.020 42.059 -0.007 0.000 0.985 369 L HN 0.066 nan 8.230 nan 0.000 0.451 370 Q N -0.137 119.690 119.800 0.044 0.000 2.293 370 Q HA 0.099 4.439 4.340 0.000 0.000 0.251 370 Q C -0.410 175.639 176.000 0.081 0.000 0.930 370 Q CA -0.210 55.641 55.803 0.080 0.000 0.893 370 Q CB 0.791 29.598 28.738 0.116 0.000 1.215 370 Q HN 0.167 nan 8.270 nan 0.000 0.425 371 H N 1.443 120.519 119.070 0.010 0.000 2.848 371 H HA 0.208 4.764 4.556 0.000 0.000 0.341 371 H C -0.932 174.397 175.328 0.003 0.000 1.060 371 H CA 0.023 56.072 56.048 0.002 0.000 1.444 371 H CB 0.351 30.112 29.762 -0.000 0.000 1.446 371 H HN 0.307 nan 8.280 nan 0.000 0.583 372 I N 7.787 127.976 120.570 -0.636 0.000 2.436 372 I HA 0.259 4.429 4.170 0.000 0.000 0.289 372 I C -1.831 173.942 176.117 -0.573 0.000 1.010 372 I CA -2.740 58.288 61.300 -0.454 0.000 1.098 372 I CB 1.182 39.053 38.000 -0.216 0.000 1.266 372 I HN 0.752 nan 8.210 nan 0.000 0.434 373 P HA 0.490 nan 4.420 nan 0.000 0.297 373 P C -0.289 176.963 177.300 -0.079 0.000 1.303 373 P CA -0.281 62.719 63.100 -0.166 0.000 0.753 373 P CB 1.198 32.858 31.700 -0.066 0.000 1.281 374 M N -1.367 118.242 119.600 0.016 0.000 2.599 374 M HA 0.230 4.710 4.480 0.000 0.000 0.173 374 M C 0.209 176.533 176.300 0.040 0.000 2.093 374 M CA -0.120 55.236 55.300 0.093 0.000 1.278 374 M CB -0.040 32.611 32.600 0.085 0.000 1.354 374 M HN 0.441 nan 8.290 nan 0.000 0.619 375 S N -0.205 115.498 115.700 0.006 0.000 2.535 375 S HA 0.724 5.194 4.470 0.000 0.000 0.272 375 S C 0.132 174.700 174.600 -0.053 0.000 1.149 375 S CA -0.288 57.885 58.200 -0.044 0.000 0.888 375 S CB 1.758 64.922 63.200 -0.060 0.000 1.110 375 S HN 0.493 nan 8.310 nan 0.000 0.463 376 A N 2.376 125.141 122.820 -0.091 0.000 1.892 376 A HA -0.161 4.159 4.320 0.000 0.000 0.218 376 A C 1.870 179.462 177.584 0.013 0.000 1.188 376 A CA 2.335 54.351 52.037 -0.035 0.000 0.631 376 A CB -1.257 17.736 19.000 -0.011 0.000 0.822 376 A HN 1.022 nan 8.150 nan 0.000 0.447 377 D N -0.264 120.130 120.400 -0.011 0.000 2.144 377 D HA -0.219 4.421 4.640 0.000 0.000 0.199 377 D C 1.711 178.037 176.300 0.044 0.000 0.984 377 D CA 1.500 55.549 54.000 0.083 0.000 0.834 377 D CB -0.770 40.108 40.800 0.130 0.000 0.955 377 D HN 0.691 nan 8.370 nan 0.000 0.465 378 E N 0.916 121.132 120.200 0.026 0.000 2.077 378 E HA -0.103 4.247 4.350 0.000 0.000 0.193 378 E C 2.143 178.730 176.600 -0.022 0.000 0.989 378 E CA 1.263 57.692 56.400 0.048 0.000 0.800 378 E CB -0.173 29.578 29.700 0.085 0.000 0.746 378 E HN 0.292 nan 8.360 nan 0.000 0.452 379 A N 0.237 123.040 122.820 -0.028 0.000 1.933 379 A HA -0.130 4.190 4.320 0.000 0.000 0.218 379 A C 2.402 179.945 177.584 -0.068 0.000 1.175 379 A CA 1.352 53.354 52.037 -0.058 0.000 0.628 379 A CB -0.627 18.352 19.000 -0.035 0.000 0.814 379 A HN 0.236 nan 8.150 nan 0.000 0.444 380 V N -0.813 119.080 119.914 -0.035 0.000 2.295 380 V HA -0.320 3.800 4.120 0.000 0.000 0.246 380 V C 2.667 178.725 176.094 -0.060 0.000 1.049 380 V CA 2.156 64.435 62.300 -0.035 0.000 1.024 380 V CB -0.880 30.942 31.823 -0.001 0.000 0.648 380 V HN 0.732 nan 8.190 nan 0.000 0.447 381 C N -0.457 118.808 119.300 -0.058 0.000 2.446 381 C HA -0.125 4.335 4.460 0.000 0.000 0.277 381 C C 3.282 178.158 174.990 -0.190 0.000 1.275 381 C CA 1.428 60.405 59.018 -0.067 0.000 1.727 381 C CB -0.980 26.777 27.740 0.028 0.000 2.010 381 C HN 0.705 nan 8.230 nan 0.000 0.486 382 S N 1.592 117.042 115.700 -0.416 0.000 2.356 382 S HA -0.174 4.296 4.470 0.000 0.000 0.223 382 S C 2.084 176.623 174.600 -0.102 0.000 1.032 382 S CA 2.438 60.297 58.200 -0.569 0.000 1.005 382 S CB -0.665 62.065 63.200 -0.785 0.000 0.867 382 S HN 0.723 nan 8.310 nan 0.000 0.449 383 S N 1.675 117.328 115.700 -0.079 0.000 2.399 383 S HA 0.082 4.552 4.470 0.000 0.000 0.231 383 S C 2.114 176.703 174.600 -0.019 0.000 1.022 383 S CA 1.204 59.402 58.200 -0.003 0.000 0.983 383 S CB -0.988 62.199 63.200 -0.021 0.000 0.803 383 S HN 0.828 nan 8.310 nan 0.000 0.480 384 A N 1.249 124.032 122.820 -0.061 0.000 1.933 384 A HA 0.079 4.399 4.320 0.000 0.000 0.218 384 A C 2.408 179.935 177.584 -0.095 0.000 1.175 384 A CA 1.627 53.620 52.037 -0.074 0.000 0.628 384 A CB -1.083 17.870 19.000 -0.078 0.000 0.814 384 A HN 0.500 nan 8.150 nan 0.000 0.444 385 V N 1.230 121.065 119.914 -0.132 0.000 2.407 385 V HA -0.270 3.850 4.120 0.000 0.000 0.248 385 V C 2.475 178.430 176.094 -0.231 0.000 1.055 385 V CA 2.069 64.220 62.300 -0.249 0.000 1.049 385 V CB -0.991 30.609 31.823 -0.372 0.000 0.662 385 V HN 0.787 nan 8.190 nan 0.000 0.455 386 N N 0.013 118.670 118.700 -0.073 0.000 2.166 386 N HA -0.177 4.563 4.740 0.000 0.000 0.186 386 N C 1.944 177.533 175.510 0.132 0.000 1.019 386 N CA 1.714 54.877 53.050 0.189 0.000 0.856 386 N CB 0.036 38.725 38.487 0.337 0.000 0.993 386 N HN 0.427 nan 8.380 nan 0.000 0.426 387 S N 0.052 115.769 115.700 0.028 0.000 2.382 387 S HA -0.063 4.407 4.470 0.000 0.000 0.228 387 S C 2.063 176.637 174.600 -0.043 0.000 1.027 387 S CA 0.767 58.956 58.200 -0.018 0.000 0.991 387 S CB -0.108 63.056 63.200 -0.062 0.000 0.823 387 S HN 0.197 nan 8.310 nan 0.000 0.469 388 V N 0.385 120.244 119.914 -0.092 0.000 2.295 388 V HA -0.187 3.933 4.120 0.000 0.000 0.246 388 V C 1.883 177.889 176.094 -0.146 0.000 1.049 388 V CA 1.671 63.875 62.300 -0.161 0.000 1.024 388 V CB -0.835 30.813 31.823 -0.292 0.000 0.648 388 V HN 0.490 nan 8.190 nan 0.000 0.447 389 Y N 0.596 120.885 120.300 -0.019 0.000 2.181 389 Y HA -0.182 4.368 4.550 0.000 0.000 0.288 389 Y C 2.577 178.492 175.900 0.024 0.000 1.146 389 Y CA 1.691 59.811 58.100 0.034 0.000 1.164 389 Y CB -0.365 38.189 38.460 0.156 0.000 0.982 389 Y HN 0.301 nan 8.280 nan 0.000 0.515 390 E N -0.760 119.541 120.200 0.168 0.000 2.110 390 E HA -0.166 4.184 4.350 0.000 0.000 0.193 390 E C 1.984 178.613 176.600 0.049 0.000 0.988 390 E CA 1.830 58.286 56.400 0.094 0.000 0.804 390 E CB -0.116 29.626 29.700 0.071 0.000 0.745 390 E HN 0.538 nan 8.360 nan 0.000 0.458 391 T N -2.280 112.287 114.554 0.022 0.000 3.081 391 T HA 0.140 4.490 4.350 0.000 0.000 0.250 391 T C 0.561 175.346 174.700 0.142 0.000 1.100 391 T CA -0.098 62.030 62.100 0.046 0.000 1.038 391 T CB 0.041 68.846 68.868 -0.105 0.000 0.962 391 T HN -0.003 nan 8.240 nan 0.000 0.516 392 K N 0.952 121.399 120.400 0.079 0.000 3.096 392 K HA -0.108 4.212 4.320 0.000 0.000 0.266 392 K C 0.177 176.818 176.600 0.068 0.000 1.043 392 K CA 0.037 56.359 56.287 0.059 0.000 0.758 392 K CB -2.039 30.501 32.500 0.068 0.000 1.260 392 K HN 0.727 nan 8.250 nan 0.000 0.481 393 A N 1.170 124.022 122.820 0.052 0.000 2.477 393 A HA 0.066 4.386 4.320 0.000 0.000 0.246 393 A C 1.025 178.601 177.584 -0.014 0.000 1.078 393 A CA 0.130 52.205 52.037 0.063 0.000 0.770 393 A CB 0.324 19.344 19.000 0.034 0.000 1.011 393 A HN 0.334 nan 8.150 nan 0.000 0.494 394 K N 0.795 121.197 120.400 0.003 0.000 2.374 394 K HA 0.381 4.701 4.320 0.000 0.000 0.196 394 K C 0.297 176.860 176.600 -0.062 0.000 1.023 394 K CA 0.937 57.208 56.287 -0.026 0.000 1.103 394 K CB 0.276 32.780 32.500 0.007 0.000 0.848 394 K HN 0.789 nan 8.250 nan 0.000 0.528 395 A N 0.880 123.670 122.820 -0.049 0.000 2.599 395 A HA 0.740 5.060 4.320 0.000 0.000 0.290 395 A C -1.730 175.825 177.584 -0.049 0.000 1.101 395 A CA -0.707 51.292 52.037 -0.063 0.000 0.674 395 A CB 1.526 20.543 19.000 0.027 0.000 1.277 395 A HN 0.101 nan 8.150 nan 0.000 0.419 396 M N 0.753 120.322 119.600 -0.051 0.000 2.446 396 M HA 0.605 5.085 4.480 0.000 0.000 0.294 396 M C -1.855 174.442 176.300 -0.005 0.000 1.158 396 M CA -0.591 54.685 55.300 -0.040 0.000 0.899 396 M CB 2.459 35.014 32.600 -0.074 0.000 1.687 396 M HN 0.515 nan 8.290 nan 0.000 0.455 397 V N 3.895 123.813 119.914 0.008 0.000 2.588 397 V HA 0.729 4.849 4.120 0.000 0.000 0.304 397 V C -0.949 175.158 176.094 0.023 0.000 1.042 397 V CA -0.726 61.589 62.300 0.024 0.000 0.877 397 V CB 1.969 33.819 31.823 0.044 0.000 0.996 397 V HN 0.674 nan 8.190 nan 0.000 0.425 398 V N 4.014 123.939 119.914 0.019 0.000 2.823 398 V HA 0.616 4.736 4.120 0.000 0.000 0.312 398 V C -0.876 175.232 176.094 0.024 0.000 1.072 398 V CA -0.986 61.331 62.300 0.028 0.000 0.937 398 V CB 1.978 33.814 31.823 0.021 0.000 1.013 398 V HN 0.545 nan 8.190 nan 0.000 0.430 399 L N 2.891 124.138 121.223 0.041 0.000 2.257 399 L HA 0.698 5.038 4.340 0.000 0.000 0.290 399 L C 0.315 177.198 176.870 0.021 0.000 1.044 399 L CA 0.610 55.456 54.840 0.010 0.000 0.810 399 L CB 1.117 43.173 42.059 -0.005 0.000 1.193 399 L HN 0.875 nan 8.230 nan 0.000 0.425 400 S N 2.618 118.329 115.700 0.018 0.000 2.614 400 S HA 0.490 4.960 4.470 0.000 0.000 0.288 400 S C 0.441 175.064 174.600 0.038 0.000 1.137 400 S CA -0.705 57.513 58.200 0.031 0.000 0.992 400 S CB 0.709 63.931 63.200 0.037 0.000 1.026 400 S HN 0.632 nan 8.310 nan 0.000 0.486 401 N N 2.244 120.968 118.700 0.041 0.000 2.349 401 N HA -0.050 4.690 4.740 0.000 0.000 0.180 401 N C 1.905 177.448 175.510 0.054 0.000 1.024 401 N CA 1.578 54.660 53.050 0.054 0.000 0.869 401 N CB -0.714 37.803 38.487 0.049 0.000 1.022 401 N HN 0.787 nan 8.380 nan 0.000 0.433 402 T N -2.070 112.511 114.554 0.045 0.000 2.995 402 T HA 0.137 4.487 4.350 0.000 0.000 0.269 402 T C 1.554 176.278 174.700 0.040 0.000 1.091 402 T CA 1.493 63.617 62.100 0.041 0.000 1.128 402 T CB -0.145 68.746 68.868 0.038 0.000 0.891 402 T HN 0.370 nan 8.240 nan 0.000 0.492 403 G N 1.159 109.984 108.800 0.042 0.000 2.195 403 G HA2 -0.320 3.640 3.960 0.000 0.000 0.246 403 G HA3 -0.320 3.640 3.960 0.000 0.000 0.246 403 G C 0.984 175.908 174.900 0.040 0.000 0.984 403 G CA 0.533 45.656 45.100 0.039 0.000 0.633 403 G HN 0.574 nan 8.290 nan 0.000 0.525 404 R N 0.728 121.253 120.500 0.042 0.000 2.080 404 R HA -0.034 4.306 4.340 0.000 0.000 0.236 404 R C 2.826 179.158 176.300 0.053 0.000 1.137 404 R CA 2.184 58.312 56.100 0.046 0.000 0.943 404 R CB -0.423 29.906 30.300 0.048 0.000 0.846 404 R HN 0.418 nan 8.270 nan 0.000 0.431 405 S N 0.168 115.903 115.700 0.057 0.000 2.383 405 S HA -0.175 4.295 4.470 0.000 0.000 0.229 405 S C 1.924 176.557 174.600 0.056 0.000 1.030 405 S CA 1.245 59.482 58.200 0.062 0.000 1.002 405 S CB -0.193 63.043 63.200 0.060 0.000 0.829 405 S HN 0.537 nan 8.310 nan 0.000 0.467 406 A N 1.768 124.615 122.820 0.045 0.000 1.902 406 A HA -0.099 4.221 4.320 0.000 0.000 0.217 406 A C 2.147 179.756 177.584 0.041 0.000 1.181 406 A CA 1.239 53.299 52.037 0.038 0.000 0.623 406 A CB -0.435 18.582 19.000 0.029 0.000 0.818 406 A HN 0.412 nan 8.150 nan 0.000 0.443 407 R N -1.309 119.216 120.500 0.041 0.000 2.096 407 R HA -0.084 4.256 4.340 0.000 0.000 0.235 407 R C 2.045 178.374 176.300 0.049 0.000 1.127 407 R CA 1.309 57.431 56.100 0.036 0.000 0.968 407 R CB -0.504 29.814 30.300 0.030 0.000 0.861 407 R HN 0.450 nan 8.270 nan 0.000 0.440 408 L N 0.542 121.810 121.223 0.075 0.000 2.046 408 L HA -0.155 4.185 4.340 0.000 0.000 0.208 408 L C 2.098 179.089 176.870 0.203 0.000 1.077 408 L CA 1.522 56.437 54.840 0.126 0.000 0.747 408 L CB -0.250 41.883 42.059 0.123 0.000 0.896 408 L HN -0.069 nan 8.230 nan 0.000 0.432 409 V N -0.474 119.527 119.914 0.145 0.000 2.358 409 V HA -0.249 3.871 4.120 0.000 0.000 0.246 409 V C 2.689 178.863 176.094 0.133 0.000 1.047 409 V CA 1.528 63.916 62.300 0.148 0.000 1.035 409 V CB -1.206 30.657 31.823 0.066 0.000 0.658 409 V HN 0.556 nan 8.190 nan 0.000 0.452 410 A N 0.151 123.011 122.820 0.068 0.000 2.019 410 A HA -0.247 4.073 4.320 0.000 0.000 0.219 410 A C 2.307 179.888 177.584 -0.005 0.000 1.164 410 A CA 1.956 54.008 52.037 0.026 0.000 0.644 410 A CB -0.520 18.486 19.000 0.011 0.000 0.805 410 A HN 0.597 nan 8.150 nan 0.000 0.449 411 K N -1.495 118.896 120.400 -0.014 0.000 2.211 411 K HA -0.176 4.144 4.320 0.000 0.000 0.204 411 K C 0.922 177.364 176.600 -0.263 0.000 1.047 411 K CA 1.576 57.772 56.287 -0.153 0.000 0.935 411 K CB -0.316 32.065 32.500 -0.198 0.000 0.728 411 K HN 0.527 nan 8.250 nan 0.000 0.452 412 Y N 1.142 121.484 120.300 0.069 0.000 2.461 412 Y HA 0.222 4.772 4.550 0.000 0.000 0.277 412 Y C -0.188 175.797 175.900 0.141 0.000 1.182 412 Y CA -0.173 58.037 58.100 0.183 0.000 1.276 412 Y CB 0.421 39.032 38.460 0.252 0.000 1.087 412 Y HN -0.032 nan 8.280 nan 0.000 0.519 413 R N -0.420 120.128 120.500 0.081 0.000 3.146 413 R HA -0.155 4.185 4.340 0.000 0.000 0.250 413 R C -2.981 173.399 176.300 0.133 0.000 0.912 413 R CA 0.187 56.307 56.100 0.033 0.000 0.633 413 R CB -2.069 28.158 30.300 -0.122 0.000 1.180 413 R HN 0.269 nan 8.270 nan 0.000 0.464 414 P HA 0.012 nan 4.420 nan 0.000 0.272 414 P C 0.418 177.672 177.300 -0.077 0.000 1.240 414 P CA -0.158 62.862 63.100 -0.133 0.000 0.791 414 P CB 0.439 32.028 31.700 -0.186 0.000 0.978 415 N N 0.058 118.597 118.700 -0.269 0.000 2.295 415 N HA 0.060 4.800 4.740 0.000 0.000 0.221 415 N C -0.214 175.303 175.510 0.012 0.000 1.129 415 N CA -0.453 52.584 53.050 -0.023 0.000 0.836 415 N CB -1.142 37.399 38.487 0.091 0.000 1.040 415 N HN 0.447 nan 8.380 nan 0.000 0.494 416 C N -2.713 116.530 119.300 -0.094 0.000 3.171 416 C HA 0.751 5.211 4.460 0.000 0.000 0.308 416 C C -3.018 171.659 174.990 -0.522 0.000 1.334 416 C CA -1.957 56.903 59.018 -0.262 0.000 1.473 416 C CB 1.470 29.069 27.740 -0.235 0.000 1.866 416 C HN 0.005 nan 8.230 nan 0.000 0.465 417 P HA 0.413 nan 4.420 nan 0.000 0.269 417 P C -0.836 176.236 177.300 -0.381 0.000 1.209 417 P CA 0.299 62.840 63.100 -0.932 0.000 0.776 417 P CB 0.301 31.245 31.700 -1.259 0.000 0.876 418 I N 1.935 122.379 120.570 -0.211 0.000 2.378 418 I HA 0.261 4.431 4.170 0.000 0.000 0.291 418 I C -0.490 175.611 176.117 -0.026 0.000 0.992 418 I CA -0.781 60.465 61.300 -0.090 0.000 1.154 418 I CB 1.741 39.711 38.000 -0.051 0.000 1.315 418 I HN -0.055 nan 8.210 nan 0.000 0.448 419 V N 5.819 125.736 119.914 0.006 0.000 2.378 419 V HA 0.245 4.365 4.120 0.000 0.000 0.288 419 V C -0.314 175.770 176.094 -0.016 0.000 1.016 419 V CA -0.638 61.675 62.300 0.021 0.000 0.840 419 V CB 1.517 33.409 31.823 0.115 0.000 0.994 419 V HN 0.864 nan 8.190 nan 0.000 0.431 420 C N 6.629 125.902 119.300 -0.045 0.000 2.330 420 C HA 0.763 5.223 4.460 0.000 0.000 0.344 420 C C 0.015 174.974 174.990 -0.050 0.000 1.273 420 C CA -0.169 58.831 59.018 -0.031 0.000 1.879 420 C CB 0.433 28.166 27.740 -0.012 0.000 2.376 420 C HN 0.701 nan 8.230 nan 0.000 0.534 421 V N 6.363 126.256 119.914 -0.034 0.000 2.357 421 V HA 0.559 4.679 4.120 0.000 0.000 0.284 421 V C 0.415 176.503 176.094 -0.010 0.000 1.018 421 V CA 0.022 62.299 62.300 -0.038 0.000 0.841 421 V CB 1.525 33.304 31.823 -0.073 0.000 0.991 421 V HN 1.001 nan 8.190 nan 0.000 0.437 422 T N 2.132 116.713 114.554 0.046 0.000 2.893 422 T HA 0.400 4.750 4.350 0.000 0.000 0.291 422 T C 0.835 175.631 174.700 0.159 0.000 1.028 422 T CA 0.234 62.391 62.100 0.096 0.000 0.995 422 T CB 1.739 70.676 68.868 0.115 0.000 1.051 422 T HN 0.845 nan 8.240 nan 0.000 0.470 423 T N 1.314 115.966 114.554 0.163 0.000 3.122 423 T HA 0.395 4.745 4.350 0.000 0.000 0.250 423 T C 0.504 175.442 174.700 0.395 0.000 1.067 423 T CA -0.228 61.996 62.100 0.207 0.000 0.966 423 T CB -0.024 68.946 68.868 0.169 0.000 1.002 423 T HN 0.329 nan 8.240 nan 0.000 0.542 424 R N 0.220 120.929 120.500 0.348 0.000 2.480 424 R HA 0.610 4.950 4.340 0.000 0.000 0.306 424 R C 0.826 177.201 176.300 0.124 0.000 0.958 424 R CA -0.629 55.611 56.100 0.234 0.000 0.861 424 R CB 1.214 31.585 30.300 0.118 0.000 1.171 424 R HN 0.056 nan 8.270 nan 0.000 0.445 425 L N 1.645 122.794 121.223 -0.123 0.000 2.083 425 L HA -0.219 4.121 4.340 0.000 0.000 0.209 425 L C 2.198 179.000 176.870 -0.112 0.000 1.083 425 L CA 1.500 56.175 54.840 -0.275 0.000 0.752 425 L CB -0.054 41.722 42.059 -0.473 0.000 0.899 425 L HN 0.719 nan 8.230 nan 0.000 0.433 426 Q N -0.657 119.102 119.800 -0.069 0.000 2.170 426 Q HA -0.202 4.138 4.340 0.000 0.000 0.203 426 Q C 1.965 177.958 176.000 -0.011 0.000 0.976 426 Q CA 2.037 57.816 55.803 -0.040 0.000 0.858 426 Q CB 0.060 28.780 28.738 -0.031 0.000 0.907 426 Q HN 0.374 nan 8.270 nan 0.000 0.433 427 T N -0.303 114.258 114.554 0.013 0.000 2.788 427 T HA -0.169 4.181 4.350 0.000 0.000 0.268 427 T C 1.841 176.558 174.700 0.027 0.000 1.044 427 T CA 1.298 63.416 62.100 0.030 0.000 1.139 427 T CB -0.389 68.512 68.868 0.055 0.000 0.867 427 T HN 0.455 nan 8.240 nan 0.000 0.454 428 C N 1.399 120.713 119.300 0.024 0.000 2.429 428 C HA -0.019 4.441 4.460 0.000 0.000 0.277 428 C C 2.822 177.817 174.990 0.008 0.000 1.262 428 C CA 0.375 59.404 59.018 0.018 0.000 1.733 428 C CB -1.005 26.743 27.740 0.014 0.000 2.010 428 C HN 0.557 nan 8.230 nan 0.000 0.483 429 R N 0.542 121.038 120.500 -0.007 0.000 2.075 429 R HA -0.132 4.208 4.340 0.000 0.000 0.232 429 R C 2.299 178.605 176.300 0.010 0.000 1.126 429 R CA 1.205 57.303 56.100 -0.004 0.000 0.963 429 R CB -0.425 29.862 30.300 -0.022 0.000 0.858 429 R HN 0.657 nan 8.270 nan 0.000 0.435 430 Q N 0.615 120.421 119.800 0.010 0.000 2.170 430 Q HA -0.069 4.271 4.340 0.000 0.000 0.203 430 Q C 1.967 177.987 176.000 0.033 0.000 0.976 430 Q CA 0.963 56.779 55.803 0.021 0.000 0.858 430 Q CB 0.010 28.758 28.738 0.017 0.000 0.907 430 Q HN 0.371 nan 8.270 nan 0.000 0.433 431 L N 0.770 122.012 121.223 0.031 0.000 2.622 431 L HA -0.074 4.266 4.340 0.000 0.000 0.233 431 L C 1.091 177.985 176.870 0.040 0.000 1.156 431 L CA 0.014 54.874 54.840 0.034 0.000 0.866 431 L CB -0.197 41.880 42.059 0.029 0.000 0.980 431 L HN 0.186 nan 8.230 nan 0.000 0.448 432 N N 0.675 119.400 118.700 0.043 0.000 2.512 432 N HA -0.082 4.658 4.740 0.000 0.000 0.183 432 N C 1.554 177.101 175.510 0.062 0.000 1.073 432 N CA 0.795 53.876 53.050 0.052 0.000 0.911 432 N CB 0.006 38.523 38.487 0.049 0.000 0.964 432 N HN 0.531 nan 8.380 nan 0.000 0.447 433 I N -4.029 116.579 120.570 0.064 0.000 3.956 433 I HA 0.242 4.412 4.170 0.000 0.000 0.333 433 I C -0.323 175.822 176.117 0.047 0.000 1.302 433 I CA 0.055 61.395 61.300 0.067 0.000 1.122 433 I CB 0.081 38.136 38.000 0.092 0.000 1.013 433 I HN -0.279 nan 8.210 nan 0.000 0.405 434 T N 3.087 117.666 114.554 0.041 0.000 2.767 434 T HA 0.333 4.683 4.350 0.000 0.000 0.284 434 T C -0.124 174.594 174.700 0.030 0.000 0.973 434 T CA -0.422 61.695 62.100 0.029 0.000 0.996 434 T CB 1.301 70.185 68.868 0.026 0.000 0.927 434 T HN 0.401 nan 8.240 nan 0.000 0.456 435 Q N 1.858 121.669 119.800 0.018 0.000 2.392 435 Q HA 0.459 4.799 4.340 0.000 0.000 0.262 435 Q C 1.088 177.111 176.000 0.038 0.000 1.003 435 Q CA 0.421 56.238 55.803 0.024 0.000 0.888 435 Q CB -0.137 28.602 28.738 0.001 0.000 1.260 435 Q HN 0.841 nan 8.270 nan 0.000 0.435 436 G N 0.350 109.196 108.800 0.076 0.000 2.153 436 G HA2 -0.191 3.769 3.960 0.000 0.000 0.252 436 G HA3 -0.191 3.769 3.960 0.000 0.000 0.252 436 G C -0.368 174.573 174.900 0.067 0.000 0.994 436 G CA 0.104 45.276 45.100 0.120 0.000 0.698 436 G HN 0.693 nan 8.290 nan 0.000 0.521 437 V N -0.148 119.802 119.914 0.060 0.000 2.656 437 V HA 0.655 4.775 4.120 0.000 0.000 0.307 437 V C -0.059 176.068 176.094 0.055 0.000 1.051 437 V CA -0.782 61.541 62.300 0.038 0.000 0.893 437 V CB 2.006 33.846 31.823 0.027 0.000 0.999 437 V HN 0.358 nan 8.190 nan 0.000 0.426 438 E N 1.762 121.989 120.200 0.046 0.000 2.222 438 E HA 0.615 4.965 4.350 0.000 0.000 0.267 438 E C -1.156 175.391 176.600 -0.088 0.000 0.884 438 E CA -0.482 55.941 56.400 0.039 0.000 0.764 438 E CB 2.256 32.065 29.700 0.182 0.000 1.169 438 E HN 0.646 nan 8.360 nan 0.000 0.413 439 S N 1.258 116.888 115.700 -0.117 0.000 2.509 439 S HA 0.467 4.937 4.470 0.000 0.000 0.297 439 S C -0.624 173.826 174.600 -0.250 0.000 1.118 439 S CA -0.747 57.372 58.200 -0.134 0.000 1.074 439 S CB 1.453 64.636 63.200 -0.029 0.000 1.038 439 S HN 0.229 nan 8.310 nan 0.000 0.498 440 V N 3.814 123.598 119.914 -0.216 0.000 2.409 440 V HA 0.406 4.526 4.120 0.000 0.000 0.291 440 V C -0.624 175.505 176.094 0.058 0.000 1.020 440 V CA -0.784 61.422 62.300 -0.156 0.000 0.848 440 V CB 0.971 32.659 31.823 -0.225 0.000 0.990 440 V HN 0.840 nan 8.190 nan 0.000 0.430 441 F N 6.067 126.009 119.950 -0.013 0.000 2.427 441 F HA 0.592 5.119 4.527 0.000 0.000 0.352 441 F C -0.724 175.143 175.800 0.111 0.000 1.100 441 F CA -1.061 56.963 58.000 0.041 0.000 1.191 441 F CB 0.768 39.777 39.000 0.015 0.000 1.128 441 F HN 0.429 nan 8.300 nan 0.000 0.533 442 F N 6.454 125.905 119.950 -0.832 0.000 2.460 442 F HA 0.278 4.805 4.527 0.000 0.000 0.341 442 F C -0.630 174.564 175.800 -1.009 0.000 1.130 442 F CA -0.885 56.700 58.000 -0.693 0.000 0.962 442 F CB 0.545 39.358 39.000 -0.311 0.000 1.171 442 F HN 0.404 nan 8.300 nan 0.000 0.436 443 D N 5.083 124.769 120.400 -1.189 0.000 2.374 443 D HA 0.282 4.922 4.640 0.000 0.000 0.240 443 D C 0.918 176.922 176.300 -0.493 0.000 1.229 443 D CA 0.376 53.941 54.000 -0.724 0.000 0.895 443 D CB 1.617 42.189 40.800 -0.380 0.000 1.046 443 D HN 0.718 nan 8.370 nan 0.000 0.498 444 A N 4.055 126.769 122.820 -0.176 0.000 1.933 444 A HA -0.195 4.125 4.320 0.000 0.000 0.218 444 A C 1.700 179.211 177.584 -0.122 0.000 1.175 444 A CA 1.314 53.340 52.037 -0.018 0.000 0.628 444 A CB -0.098 19.008 19.000 0.177 0.000 0.814 444 A HN 0.489 nan 8.150 nan 0.000 0.444 445 D N -0.477 119.867 120.400 -0.093 0.000 2.084 445 D HA -0.122 4.518 4.640 0.000 0.000 0.194 445 D C 1.955 178.174 176.300 -0.136 0.000 0.990 445 D CA 1.691 55.632 54.000 -0.099 0.000 0.826 445 D CB -0.208 40.572 40.800 -0.034 0.000 0.971 445 D HN 0.384 nan 8.370 nan 0.000 0.453 446 K N 0.163 120.471 120.400 -0.153 0.000 2.026 446 K HA 0.031 4.351 4.320 0.000 0.000 0.208 446 K C 1.606 178.074 176.600 -0.221 0.000 1.048 446 K CA 0.978 57.164 56.287 -0.170 0.000 0.929 446 K CB -0.105 32.291 32.500 -0.173 0.000 0.713 446 K HN 0.129 nan 8.250 nan 0.000 0.439 447 L N -0.560 120.469 121.223 -0.324 0.000 2.640 447 L HA 0.345 4.685 4.340 0.000 0.000 0.230 447 L C 0.548 177.310 176.870 -0.180 0.000 1.123 447 L CA -0.189 54.446 54.840 -0.342 0.000 0.900 447 L CB 0.175 41.841 42.059 -0.655 0.000 1.146 447 L HN 0.394 nan 8.230 nan 0.000 0.484 448 G N -0.448 108.261 108.800 -0.152 0.000 2.746 448 G HA2 -0.231 3.729 3.960 0.000 0.000 0.685 448 G HA3 -0.231 3.729 3.960 0.000 0.000 0.685 448 G C 0.046 174.982 174.900 0.060 0.000 1.350 448 G CA -0.519 44.517 45.100 -0.107 0.000 0.837 448 G HN 0.158 nan 8.290 nan 0.000 0.564 449 H N 0.506 119.635 119.070 0.099 0.000 2.524 449 H HA 0.039 4.595 4.556 0.000 0.000 0.282 449 H C 1.704 177.085 175.328 0.088 0.000 1.016 449 H CA 1.573 57.676 56.048 0.093 0.000 1.270 449 H CB -0.051 29.740 29.762 0.049 0.000 1.394 449 H HN 0.847 nan 8.280 nan 0.000 0.568 450 D N 1.161 121.699 120.400 0.231 0.000 2.689 450 D HA -0.164 4.476 4.640 0.000 0.000 0.237 450 D C 1.210 177.528 176.300 0.030 0.000 1.148 450 D CA 0.750 54.837 54.000 0.145 0.000 0.656 450 D CB -0.622 40.215 40.800 0.062 0.000 1.050 450 D HN 0.607 nan 8.370 nan 0.000 0.426 451 E N -0.996 119.231 120.200 0.046 0.000 2.204 451 E HA -0.116 4.234 4.350 0.000 0.000 0.195 451 E C 2.105 178.702 176.600 -0.005 0.000 0.990 451 E CA 1.237 57.642 56.400 0.009 0.000 0.821 451 E CB -0.347 29.360 29.700 0.011 0.000 0.750 451 E HN 0.514 nan 8.360 nan 0.000 0.477 452 G N 0.868 109.647 108.800 -0.035 0.000 2.880 452 G HA2 -0.059 3.901 3.960 0.000 0.000 0.209 452 G HA3 -0.059 3.901 3.960 0.000 0.000 0.209 452 G C 0.641 175.520 174.900 -0.035 0.000 1.157 452 G CA 0.248 45.351 45.100 0.006 0.000 0.779 452 G HN 0.196 nan 8.290 nan 0.000 0.539 453 K N -0.944 119.361 120.400 -0.158 0.000 3.548 453 K HA -0.223 4.097 4.320 0.000 0.000 0.296 453 K C 1.633 178.041 176.600 -0.320 0.000 1.324 453 K CA 1.347 57.447 56.287 -0.311 0.000 0.976 453 K CB -1.253 30.918 32.500 -0.549 0.000 1.294 453 K HN 0.612 nan 8.250 nan 0.000 0.464 454 E N -0.045 119.990 120.200 -0.276 0.000 2.110 454 E HA -0.209 4.141 4.350 0.000 0.000 0.193 454 E C 1.459 177.903 176.600 -0.260 0.000 0.988 454 E CA 1.617 57.855 56.400 -0.271 0.000 0.804 454 E CB -0.291 29.230 29.700 -0.299 0.000 0.745 454 E HN 0.607 nan 8.360 nan 0.000 0.458 455 H N 0.739 119.744 119.070 -0.108 0.000 2.326 455 H HA 0.073 4.629 4.556 0.000 0.000 0.301 455 H C 2.274 177.476 175.328 -0.210 0.000 1.081 455 H CA 1.267 57.269 56.048 -0.077 0.000 1.334 455 H CB 0.046 29.840 29.762 0.054 0.000 1.385 455 H HN -0.009 nan 8.280 nan 0.000 0.504 456 R N 0.257 120.522 120.500 -0.392 0.000 2.081 456 R HA -0.110 4.230 4.340 0.000 0.000 0.235 456 R C 2.313 178.491 176.300 -0.203 0.000 1.131 456 R CA 1.272 57.067 56.100 -0.509 0.000 0.960 456 R CB -0.299 29.637 30.300 -0.607 0.000 0.856 456 R HN 0.151 nan 8.270 nan 0.000 0.436 457 V N 0.891 120.703 119.914 -0.171 0.000 2.343 457 V HA -0.250 3.870 4.120 0.000 0.000 0.247 457 V C 2.408 178.495 176.094 -0.013 0.000 1.051 457 V CA 1.966 64.222 62.300 -0.074 0.000 1.036 457 V CB -0.656 31.125 31.823 -0.070 0.000 0.654 457 V HN 0.420 nan 8.190 nan 0.000 0.451 458 A N -0.074 122.746 122.820 -0.000 0.000 1.933 458 A HA -0.100 4.220 4.320 0.000 0.000 0.218 458 A C 2.423 180.051 177.584 0.074 0.000 1.175 458 A CA 2.024 54.089 52.037 0.046 0.000 0.628 458 A CB -0.716 18.326 19.000 0.071 0.000 0.814 458 A HN 0.563 nan 8.150 nan 0.000 0.444 459 A N -0.462 122.409 122.820 0.086 0.000 1.902 459 A HA 0.137 4.457 4.320 0.000 0.000 0.217 459 A C 2.415 180.071 177.584 0.121 0.000 1.181 459 A CA 1.901 54.009 52.037 0.118 0.000 0.623 459 A CB -1.374 17.721 19.000 0.158 0.000 0.818 459 A HN 0.711 nan 8.150 nan 0.000 0.443 460 G N -0.679 108.166 108.800 0.075 0.000 2.418 460 G HA2 -0.102 3.858 3.960 0.000 0.000 0.217 460 G HA3 -0.102 3.858 3.960 0.000 0.000 0.217 460 G C 1.518 176.510 174.900 0.153 0.000 1.158 460 G CA 1.178 46.335 45.100 0.095 0.000 0.771 460 G HN 0.302 nan 8.290 nan 0.000 0.545 461 V N 0.803 120.781 119.914 0.106 0.000 2.343 461 V HA -0.148 3.972 4.120 0.000 0.000 0.247 461 V C 2.720 178.874 176.094 0.100 0.000 1.051 461 V CA 2.334 64.692 62.300 0.097 0.000 1.036 461 V CB -0.147 31.715 31.823 0.065 0.000 0.654 461 V HN 0.484 nan 8.190 nan 0.000 0.451 462 E N 0.195 120.457 120.200 0.104 0.000 2.077 462 E HA -0.259 4.091 4.350 0.000 0.000 0.193 462 E C 1.916 178.570 176.600 0.090 0.000 0.989 462 E CA 1.691 58.140 56.400 0.083 0.000 0.800 462 E CB -0.536 29.215 29.700 0.086 0.000 0.746 462 E HN 0.560 nan 8.360 nan 0.000 0.452 463 F N 0.528 120.485 119.950 0.012 0.000 2.134 463 F HA -0.116 4.411 4.527 0.000 0.000 0.299 463 F C 2.036 177.817 175.800 -0.032 0.000 1.097 463 F CA 1.758 59.758 58.000 0.001 0.000 1.264 463 F CB -0.525 38.494 39.000 0.032 0.000 1.001 463 F HN 0.121 nan 8.300 nan 0.000 0.479 464 A N 0.253 123.147 122.820 0.125 0.000 1.933 464 A HA -0.182 4.138 4.320 0.000 0.000 0.218 464 A C 2.282 179.782 177.584 -0.139 0.000 1.175 464 A CA 1.693 53.749 52.037 0.032 0.000 0.628 464 A CB -0.665 18.441 19.000 0.176 0.000 0.814 464 A HN 0.444 nan 8.150 nan 0.000 0.444 465 K N 0.015 120.362 120.400 -0.088 0.000 2.057 465 K HA -0.134 4.186 4.320 0.000 0.000 0.207 465 K C 2.529 179.018 176.600 -0.186 0.000 1.049 465 K CA 1.573 57.799 56.287 -0.103 0.000 0.931 465 K CB -0.215 32.256 32.500 -0.049 0.000 0.714 465 K HN 0.638 nan 8.250 nan 0.000 0.440 466 S N 1.141 116.702 115.700 -0.231 0.000 2.382 466 S HA -0.106 4.364 4.470 0.000 0.000 0.228 466 S C 1.654 176.020 174.600 -0.389 0.000 1.027 466 S CA 1.073 59.111 58.200 -0.270 0.000 0.991 466 S CB -0.022 63.040 63.200 -0.230 0.000 0.823 466 S HN 0.130 nan 8.310 nan 0.000 0.469 467 K N 0.567 120.587 120.400 -0.635 0.000 2.444 467 K HA 0.207 4.527 4.320 0.000 0.000 0.193 467 K C 1.399 177.599 176.600 -0.666 0.000 1.024 467 K CA 0.637 56.474 56.287 -0.749 0.000 1.077 467 K CB -0.133 31.667 32.500 -1.167 0.000 0.833 467 K HN 0.648 nan 8.250 nan 0.000 0.517 468 G N 1.277 109.798 108.800 -0.465 0.000 2.159 468 G HA2 -0.293 3.667 3.960 0.000 0.000 0.256 468 G HA3 -0.293 3.667 3.960 0.000 0.000 0.256 468 G C 0.583 175.420 174.900 -0.105 0.000 0.977 468 G CA 0.252 45.209 45.100 -0.239 0.000 0.652 468 G HN 0.205 nan 8.290 nan 0.000 0.531 469 Y N -0.022 120.238 120.300 -0.067 0.000 2.224 469 Y HA 0.232 4.782 4.550 0.000 0.000 0.289 469 Y C 1.957 177.830 175.900 -0.043 0.000 1.146 469 Y CA 0.881 58.949 58.100 -0.054 0.000 1.182 469 Y CB -0.676 37.737 38.460 -0.078 0.000 0.983 469 Y HN 0.769 nan 8.280 nan 0.000 0.524 470 V N -1.478 118.483 119.914 0.078 0.000 2.914 470 V HA 0.695 4.815 4.120 0.000 0.000 0.314 470 V C -0.901 175.190 176.094 -0.006 0.000 1.084 470 V CA -1.228 61.092 62.300 0.032 0.000 0.963 470 V CB 2.069 33.914 31.823 0.036 0.000 1.025 470 V HN 0.155 nan 8.190 nan 0.000 0.432 471 Q N 0.769 120.560 119.800 -0.015 0.000 2.587 471 Q HA 0.644 4.984 4.340 0.000 0.000 0.293 471 Q C -0.538 175.442 176.000 -0.033 0.000 1.083 471 Q CA -0.894 54.894 55.803 -0.025 0.000 0.792 471 Q CB 1.457 30.179 28.738 -0.026 0.000 1.484 471 Q HN 0.881 nan 8.270 nan 0.000 0.446 472 T N -1.224 113.311 114.554 -0.033 0.000 2.940 472 T HA 0.388 4.738 4.350 0.000 0.000 0.309 472 T C 1.120 175.785 174.700 -0.059 0.000 1.056 472 T CA 0.303 62.381 62.100 -0.036 0.000 1.137 472 T CB 0.509 69.361 68.868 -0.027 0.000 0.976 472 T HN 1.084 nan 8.240 nan 0.000 0.547 473 G N 1.753 110.506 108.800 -0.078 0.000 2.195 473 G HA2 -0.209 3.751 3.960 0.000 0.000 0.246 473 G HA3 -0.209 3.751 3.960 0.000 0.000 0.246 473 G C -0.163 174.594 174.900 -0.239 0.000 0.984 473 G CA -0.054 44.966 45.100 -0.133 0.000 0.633 473 G HN 0.791 nan 8.290 nan 0.000 0.525 474 D N -0.087 120.204 120.400 -0.181 0.000 2.344 474 D HA 0.521 5.161 4.640 0.000 0.000 0.244 474 D C 0.156 176.347 176.300 -0.181 0.000 1.134 474 D CA 0.051 53.927 54.000 -0.207 0.000 0.930 474 D CB 0.377 41.130 40.800 -0.078 0.000 1.175 474 D HN 0.134 nan 8.370 nan 0.000 0.437 475 Y N 0.084 120.379 120.300 -0.008 0.000 2.308 475 Y HA 0.295 4.845 4.550 0.000 0.000 0.329 475 Y C 0.452 176.341 175.900 -0.018 0.000 1.111 475 Y CA -0.993 57.098 58.100 -0.014 0.000 1.179 475 Y CB 1.267 39.715 38.460 -0.020 0.000 1.201 475 Y HN 0.202 nan 8.280 nan 0.000 0.483 476 C N 4.254 123.653 119.300 0.166 0.000 2.396 476 C HA 0.800 5.260 4.460 0.000 0.000 0.321 476 C C -0.823 174.192 174.990 0.042 0.000 1.233 476 C CA -0.662 58.404 59.018 0.078 0.000 1.440 476 C CB -0.313 27.465 27.740 0.064 0.000 2.110 476 C HN 0.619 nan 8.230 nan 0.000 0.473 477 V N 6.904 126.818 119.914 0.000 0.000 2.407 477 V HA 0.530 4.650 4.120 0.000 0.000 0.278 477 V C -0.038 176.035 176.094 -0.034 0.000 1.037 477 V CA -0.187 62.091 62.300 -0.036 0.000 0.900 477 V CB 1.494 33.277 31.823 -0.066 0.000 0.983 477 V HN 0.742 nan 8.190 nan 0.000 0.459 478 V N 6.656 126.542 119.914 -0.046 0.000 2.604 478 V HA 0.575 4.695 4.120 0.000 0.000 0.305 478 V C -0.374 175.647 176.094 -0.122 0.000 1.043 478 V CA -0.492 61.786 62.300 -0.037 0.000 0.888 478 V CB 2.031 33.862 31.823 0.014 0.000 0.995 478 V HN 0.691 nan 8.190 nan 0.000 0.429 479 I N 5.499 126.015 120.570 -0.089 0.000 2.447 479 I HA 0.711 4.881 4.170 0.000 0.000 0.287 479 I C -0.456 175.612 176.117 -0.082 0.000 1.023 479 I CA -0.246 60.965 61.300 -0.148 0.000 1.083 479 I CB 1.651 39.615 38.000 -0.059 0.000 1.245 479 I HN 1.031 nan 8.210 nan 0.000 0.434 480 H N 3.882 122.920 119.070 -0.053 0.000 2.888 480 H HA 0.792 5.348 4.556 0.000 0.000 0.267 480 H C -0.969 174.305 175.328 -0.091 0.000 1.482 480 H CA -1.008 55.001 56.048 -0.066 0.000 1.165 480 H CB 0.466 30.183 29.762 -0.075 0.000 1.866 480 H HN 0.541 nan 8.280 nan 0.000 0.599 481 A N 0.391 123.274 122.820 0.105 0.000 2.313 481 A HA 0.420 4.740 4.320 0.000 0.000 0.261 481 A C -0.125 177.492 177.584 0.055 0.000 1.090 481 A CA 0.160 52.187 52.037 -0.017 0.000 0.807 481 A CB -0.298 18.640 19.000 -0.104 0.000 1.055 481 A HN 0.810 nan 8.150 nan 0.000 0.492 482 D N -1.046 119.307 120.400 -0.079 0.000 2.440 482 D HA 0.125 4.765 4.640 0.000 0.000 0.269 482 D C 0.791 177.028 176.300 -0.105 0.000 1.249 482 D CA -0.069 53.835 54.000 -0.160 0.000 1.055 482 D CB -0.092 40.611 40.800 -0.162 0.000 1.104 482 D HN 0.466 nan 8.370 nan 0.000 0.561 483 H N -0.962 118.098 119.070 -0.017 0.000 2.357 483 H HA -0.027 4.529 4.556 0.000 0.000 0.301 483 H C 1.767 177.074 175.328 -0.036 0.000 1.082 483 H CA 1.345 57.377 56.048 -0.027 0.000 1.342 483 H CB -0.080 29.669 29.762 -0.022 0.000 1.389 483 H HN 0.473 nan 8.280 nan 0.000 0.511 484 K N 0.833 121.277 120.400 0.074 0.000 2.031 484 K HA -0.006 4.314 4.320 0.000 0.000 0.205 484 K C 0.428 177.014 176.600 -0.025 0.000 1.049 484 K CA 0.281 56.580 56.287 0.021 0.000 0.939 484 K CB 0.176 32.684 32.500 0.014 0.000 0.717 484 K HN -0.072 nan 8.250 nan 0.000 0.438 485 V N 3.219 123.088 119.914 -0.075 0.000 2.637 485 V HA 0.032 4.152 4.120 0.000 0.000 0.296 485 V C 0.021 176.010 176.094 -0.174 0.000 1.046 485 V CA 0.211 62.416 62.300 -0.159 0.000 1.066 485 V CB 1.120 32.760 31.823 -0.305 0.000 0.968 485 V HN 0.206 nan 8.190 nan 0.000 0.483 486 K N 2.704 123.015 120.400 -0.149 0.000 2.371 486 K HA 0.630 4.950 4.320 0.000 0.000 0.251 486 K C 0.770 177.344 176.600 -0.044 0.000 0.934 486 K CA 0.035 56.268 56.287 -0.090 0.000 0.798 486 K CB 1.731 34.210 32.500 -0.035 0.000 1.204 486 K HN 0.903 nan 8.250 nan 0.000 0.427 487 G N 1.567 110.362 108.800 -0.009 0.000 2.213 487 G HA2 -0.280 3.680 3.960 0.000 0.000 0.236 487 G HA3 -0.280 3.680 3.960 0.000 0.000 0.236 487 G C -0.346 174.675 174.900 0.201 0.000 0.991 487 G CA 0.815 45.972 45.100 0.094 0.000 0.629 487 G HN 0.669 nan 8.290 nan 0.000 0.517 488 Y N -2.657 117.651 120.300 0.012 0.000 2.725 488 Y HA 0.778 5.328 4.550 0.000 0.000 0.333 488 Y C -0.329 175.579 175.900 0.014 0.000 1.242 488 Y CA -1.271 56.837 58.100 0.014 0.000 1.059 488 Y CB 0.676 39.144 38.460 0.012 0.000 1.306 488 Y HN 0.984 nan 8.280 nan 0.000 0.454 489 A N 1.278 124.163 122.820 0.109 0.000 2.260 489 A HA 0.395 4.715 4.320 0.000 0.000 0.314 489 A C -0.216 177.402 177.584 0.056 0.000 1.257 489 A CA -0.349 51.687 52.037 -0.001 0.000 0.871 489 A CB -0.496 18.523 19.000 0.032 0.000 1.166 489 A HN 0.960 nan 8.150 nan 0.000 0.522 490 N N 1.634 120.283 118.700 -0.084 0.000 2.203 490 N HA 0.103 4.843 4.740 0.000 0.000 0.207 490 N C 0.089 175.570 175.510 -0.049 0.000 1.130 490 N CA -0.214 52.838 53.050 0.004 0.000 0.861 490 N CB 0.402 38.874 38.487 -0.024 0.000 1.005 490 N HN 0.669 nan 8.380 nan 0.000 0.507 491 Q N 0.455 120.188 119.800 -0.112 0.000 2.372 491 Q HA 0.327 4.667 4.340 0.000 0.000 0.273 491 Q C -1.707 174.164 176.000 -0.216 0.000 1.078 491 Q CA -0.709 54.992 55.803 -0.171 0.000 0.806 491 Q CB 2.471 31.072 28.738 -0.230 0.000 1.332 491 Q HN 0.102 nan 8.270 nan 0.000 0.435 492 T N 2.332 116.779 114.554 -0.178 0.000 2.876 492 T HA 0.713 5.063 4.350 0.000 0.000 0.289 492 T C -1.467 173.138 174.700 -0.160 0.000 1.014 492 T CA -0.477 61.519 62.100 -0.173 0.000 0.986 492 T CB 0.898 69.697 68.868 -0.115 0.000 1.021 492 T HN 0.621 nan 8.240 nan 0.000 0.458 493 R N 3.157 123.564 120.500 -0.154 0.000 2.628 493 R HA 0.602 4.942 4.340 0.000 0.000 0.288 493 R C -0.887 175.363 176.300 -0.083 0.000 0.980 493 R CA -0.698 55.337 56.100 -0.108 0.000 0.891 493 R CB 1.951 32.196 30.300 -0.093 0.000 1.188 493 R HN 0.520 nan 8.270 nan 0.000 0.450 494 I N 4.948 125.467 120.570 -0.085 0.000 2.307 494 I HA 0.250 4.420 4.170 0.000 0.000 0.289 494 I C -0.656 175.445 176.117 -0.027 0.000 1.021 494 I CA -0.717 60.529 61.300 -0.090 0.000 1.224 494 I CB 0.597 38.476 38.000 -0.201 0.000 1.376 494 I HN 0.342 nan 8.210 nan 0.000 0.470 495 L N 5.767 127.011 121.223 0.036 0.000 2.334 495 L HA 0.647 4.987 4.340 0.000 0.000 0.276 495 L C -0.557 176.406 176.870 0.155 0.000 1.014 495 L CA -0.898 53.989 54.840 0.079 0.000 0.815 495 L CB 0.941 43.032 42.059 0.052 0.000 1.268 495 L HN 0.301 nan 8.230 nan 0.000 0.428 496 L N 3.177 124.490 121.223 0.150 0.000 2.349 496 L HA 0.587 4.927 4.340 0.000 0.000 0.275 496 L C -0.056 176.846 176.870 0.053 0.000 1.115 496 L CA -0.056 54.856 54.840 0.121 0.000 0.820 496 L CB 1.564 43.681 42.059 0.096 0.000 1.135 496 L HN 0.640 nan 8.230 nan 0.000 0.445 497 V N 2.780 122.705 119.914 0.017 0.000 2.439 497 V HA 0.699 4.819 4.120 0.000 0.000 0.282 497 V C -0.277 175.815 176.094 -0.003 0.000 1.039 497 V CA -0.353 61.954 62.300 0.011 0.000 0.913 497 V CB 1.250 33.081 31.823 0.013 0.000 0.983 497 V HN 0.934 nan 8.190 nan 0.000 0.460 498 E N 0.000 120.202 120.200 0.004 0.000 2.725 498 E HA 0.000 4.350 4.350 0.000 0.000 0.291 498 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 498 E CB 0.000 29.702 29.700 0.004 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440