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 3q8n_1_D DATA FIRST_RESID 11 DATA SEQUENCE TLTQERRLVT AIPGPISQEL QARKQSAVAA GVGVTLPVYV VAAGGGVLAD DATA SEQUENCE ADGNQLIDFG SGIAVTTVGN SAPAVVDAVT QQVAAFTHTC FMVTPYEGYV DATA SEQUENCE KVAEHLNRLT PGDHEKRTAL FNSGAEAVEN AVKIARAYTR RQAVVVFDHA DATA SEQUENCE YHGRTNLTMA MTAKNQPYKH GFGPFANEVY RVPTSYPFRD GETDGAAAAA DATA SEQUENCE HALDLINKQV GADNVAAVVI EPVHGEGGFV VPAPGFLGAL QKWCTDNGAV DATA SEQUENCE FVADEVQTGF ARTGALFACE HENVVPDLIV TAKGIAGGLP LSAVTGRAEI DATA SEQUENCE MDGPQSGGLG GTYGGNPLAC AAALAVIDTI ERENLVARAR AIGETMLSRL DATA SEQUENCE GALAAADPRI GEVRGRGAMI AVELVKPGTT EPDADLTKRV AAAAHAQGLV DATA SEQUENCE VLTCGTYGNV LRFLPPLSMP DHLLDEGLDI LAAVFAEVK 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.705 174.700 0.008 0.000 1.109 11 T CA 0.000 62.103 62.100 0.006 0.000 1.349 11 T CB 0.000 68.870 68.868 0.004 0.000 0.612 12 L N 1.889 123.119 121.223 0.011 0.000 2.362 12 L HA 0.659 4.999 4.340 0.000 0.000 0.271 12 L C 0.056 176.939 176.870 0.021 0.000 1.002 12 L CA -1.149 53.700 54.840 0.014 0.000 0.818 12 L CB 2.388 44.455 42.059 0.013 0.000 1.298 12 L HN 0.341 nan 8.230 nan 0.000 0.420 13 T N 1.657 116.226 114.554 0.024 0.000 2.869 13 T HA 0.150 4.501 4.350 0.000 0.000 0.295 13 T C 0.170 174.901 174.700 0.051 0.000 0.987 13 T CA -0.614 61.507 62.100 0.035 0.000 1.109 13 T CB 0.914 69.799 68.868 0.029 0.000 0.932 13 T HN 0.341 nan 8.240 nan 0.000 0.518 14 Q N 3.411 123.260 119.800 0.080 0.000 3.181 14 Q HA 0.158 4.498 4.340 0.000 0.000 0.293 14 Q C 0.355 176.458 176.000 0.172 0.000 1.406 14 Q CA 0.040 55.907 55.803 0.106 0.000 1.026 14 Q CB -0.309 28.511 28.738 0.138 0.000 1.630 14 Q HN 0.850 nan 8.270 nan 0.000 0.553 15 E N -0.687 119.577 120.200 0.107 0.000 2.383 15 E HA 0.471 4.821 4.350 0.000 0.000 0.275 15 E C -0.980 175.651 176.600 0.051 0.000 0.918 15 E CA -1.073 55.394 56.400 0.112 0.000 0.764 15 E CB 1.874 31.630 29.700 0.094 0.000 1.252 15 E HN 0.088 nan 8.360 nan 0.000 0.449 16 R N 1.684 122.207 120.500 0.038 0.000 2.438 16 R HA 0.285 4.626 4.340 0.000 0.000 0.287 16 R C -0.648 175.660 176.300 0.014 0.000 1.077 16 R CA -0.127 55.980 56.100 0.011 0.000 1.034 16 R CB 0.683 30.980 30.300 -0.004 0.000 0.993 16 R HN 0.543 nan 8.270 nan 0.000 0.459 17 R N 5.040 125.544 120.500 0.008 0.000 2.514 17 R HA 0.302 4.643 4.340 0.000 0.000 0.296 17 R C -1.043 175.259 176.300 0.004 0.000 1.012 17 R CA -0.669 55.435 56.100 0.008 0.000 0.897 17 R CB 1.685 31.991 30.300 0.010 0.000 1.184 17 R HN 0.488 nan 8.270 nan 0.000 0.440 18 L N 3.964 125.189 121.223 0.003 0.000 2.321 18 L HA 0.274 4.614 4.340 0.000 0.000 0.272 18 L C 0.932 177.805 176.870 0.004 0.000 1.050 18 L CA -0.350 54.491 54.840 0.002 0.000 0.893 18 L CB 1.409 43.469 42.059 0.000 0.000 1.272 18 L HN 0.526 nan 8.230 nan 0.000 0.435 19 V N 0.704 120.621 119.914 0.005 0.000 2.426 19 V HA -0.020 4.100 4.120 0.000 0.000 0.242 19 V C 1.341 177.438 176.094 0.005 0.000 1.036 19 V CA 1.645 63.948 62.300 0.005 0.000 1.044 19 V CB 0.438 32.265 31.823 0.006 0.000 0.688 19 V HN 0.872 nan 8.190 nan 0.000 0.462 20 T N -2.128 112.430 114.554 0.006 0.000 2.807 20 T HA 0.770 5.120 4.350 0.000 0.000 0.277 20 T C -0.011 174.694 174.700 0.007 0.000 1.006 20 T CA -0.116 61.988 62.100 0.007 0.000 1.006 20 T CB 1.749 70.623 68.868 0.009 0.000 1.274 20 T HN 0.362 nan 8.240 nan 0.000 0.569 21 A N 0.521 123.346 122.820 0.008 0.000 2.448 21 A HA 0.552 4.872 4.320 0.000 0.000 0.239 21 A C 0.074 177.666 177.584 0.014 0.000 1.080 21 A CA -0.531 51.512 52.037 0.010 0.000 0.779 21 A CB -0.460 18.545 19.000 0.009 0.000 1.026 21 A HN 0.715 nan 8.150 nan 0.000 0.499 22 I N 2.975 123.554 120.570 0.016 0.000 2.382 22 I HA 0.308 4.479 4.170 0.000 0.000 0.285 22 I C -2.009 174.123 176.117 0.024 0.000 1.007 22 I CA -1.922 59.389 61.300 0.019 0.000 1.142 22 I CB 0.882 38.893 38.000 0.018 0.000 1.289 22 I HN 0.500 nan 8.210 nan 0.000 0.453 23 P HA 0.358 nan 4.420 nan 0.000 0.277 23 P C 0.143 177.462 177.300 0.032 0.000 1.240 23 P CA -0.160 62.960 63.100 0.034 0.000 0.798 23 P CB 1.166 32.899 31.700 0.054 0.000 0.979 24 G N 1.159 109.979 108.800 0.033 0.000 2.557 24 G HA2 0.354 4.314 3.960 0.000 0.000 0.292 24 G HA3 0.354 4.314 3.960 0.000 0.000 0.292 24 G C -1.769 173.144 174.900 0.021 0.000 1.237 24 G CA -1.195 43.920 45.100 0.024 0.000 0.978 24 G HN 0.251 nan 8.290 nan 0.000 0.498 25 P HA -0.078 nan 4.420 nan 0.000 0.216 25 P C 1.908 179.202 177.300 -0.010 0.000 1.153 25 P CA 0.951 64.051 63.100 0.000 0.000 0.848 25 P CB 0.163 31.862 31.700 -0.003 0.000 0.787 26 I N -0.683 119.881 120.570 -0.010 0.000 2.315 26 I HA -0.189 3.981 4.170 0.000 0.000 0.248 26 I C 2.343 178.430 176.117 -0.050 0.000 1.117 26 I CA 1.353 62.634 61.300 -0.031 0.000 1.404 26 I CB -0.795 37.193 38.000 -0.020 0.000 1.071 26 I HN -0.090 nan 8.210 nan 0.000 0.419 27 S N 0.158 115.865 115.700 0.012 0.000 2.399 27 S HA -0.231 4.239 4.470 0.000 0.000 0.231 27 S C 1.971 176.588 174.600 0.028 0.000 1.022 27 S CA 1.301 59.550 58.200 0.082 0.000 0.983 27 S CB -0.230 63.086 63.200 0.193 0.000 0.803 27 S HN 0.487 nan 8.310 nan 0.000 0.480 28 Q N 0.506 120.313 119.800 0.011 0.000 2.119 28 Q HA -0.098 4.242 4.340 0.000 0.000 0.201 28 Q C 2.267 178.240 176.000 -0.044 0.000 0.972 28 Q CA 1.106 56.910 55.803 0.003 0.000 0.847 28 Q CB -0.119 28.624 28.738 0.007 0.000 0.903 28 Q HN 0.612 nan 8.270 nan 0.000 0.433 29 E N 0.887 121.043 120.200 -0.073 0.000 2.077 29 E HA -0.190 4.160 4.350 0.000 0.000 0.193 29 E C 1.938 178.434 176.600 -0.173 0.000 0.989 29 E CA 0.703 57.046 56.400 -0.096 0.000 0.800 29 E CB 0.017 29.667 29.700 -0.083 0.000 0.746 29 E HN 0.292 nan 8.360 nan 0.000 0.452 30 L N 0.558 121.592 121.223 -0.315 0.000 2.017 30 L HA -0.228 4.112 4.340 0.000 0.000 0.208 30 L C 2.863 179.422 176.870 -0.519 0.000 1.073 30 L CA 1.455 55.923 54.840 -0.620 0.000 0.745 30 L CB -0.480 40.809 42.059 -1.282 0.000 0.894 30 L HN 0.219 nan 8.230 nan 0.000 0.432 31 Q N 0.273 119.908 119.800 -0.274 0.000 2.135 31 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 31 Q C 2.127 178.136 176.000 0.015 0.000 0.981 31 Q CA 2.155 58.000 55.803 0.069 0.000 0.856 31 Q CB -0.271 28.572 28.738 0.174 0.000 0.902 31 Q HN 0.461 nan 8.270 nan 0.000 0.425 32 A N 0.103 122.904 122.820 -0.030 0.000 1.930 32 A HA -0.157 4.163 4.320 0.000 0.000 0.217 32 A C 2.073 179.642 177.584 -0.026 0.000 1.175 32 A CA 1.387 53.413 52.037 -0.019 0.000 0.627 32 A CB -0.417 18.569 19.000 -0.024 0.000 0.815 32 A HN 0.404 nan 8.150 nan 0.000 0.443 33 R N -0.440 120.024 120.500 -0.060 0.000 2.081 33 R HA -0.115 4.225 4.340 0.000 0.000 0.235 33 R C 2.339 178.632 176.300 -0.013 0.000 1.131 33 R CA 1.392 57.462 56.100 -0.049 0.000 0.960 33 R CB -0.227 30.022 30.300 -0.084 0.000 0.856 33 R HN 0.402 nan 8.270 nan 0.000 0.436 34 K N 1.475 121.879 120.400 0.007 0.000 2.032 34 K HA -0.210 4.110 4.320 0.000 0.000 0.209 34 K C 1.806 178.438 176.600 0.052 0.000 1.048 34 K CA 1.734 58.062 56.287 0.068 0.000 0.927 34 K CB -0.005 32.597 32.500 0.170 0.000 0.712 34 K HN 0.268 nan 8.250 nan 0.000 0.441 35 Q N -0.225 119.601 119.800 0.043 0.000 2.291 35 Q HA -0.029 4.312 4.340 0.000 0.000 0.205 35 Q C 1.846 177.861 176.000 0.024 0.000 0.970 35 Q CA 1.341 57.164 55.803 0.034 0.000 0.876 35 Q CB 0.140 28.895 28.738 0.030 0.000 0.935 35 Q HN 0.196 nan 8.270 nan 0.000 0.455 36 S N -0.850 114.860 115.700 0.017 0.000 2.528 36 S HA 0.141 4.611 4.470 0.000 0.000 0.219 36 S C 1.329 175.938 174.600 0.015 0.000 0.985 36 S CA 0.541 58.749 58.200 0.012 0.000 0.914 36 S CB 0.417 63.619 63.200 0.004 0.000 0.776 36 S HN 0.435 nan 8.310 nan 0.000 0.526 37 A N 0.242 123.075 122.820 0.021 0.000 2.066 37 A HA 0.481 4.801 4.320 0.000 0.000 0.198 37 A C 0.480 178.081 177.584 0.029 0.000 1.405 37 A CA 0.078 52.129 52.037 0.022 0.000 0.973 37 A CB 0.515 19.527 19.000 0.019 0.000 1.026 37 A HN 0.218 nan 8.150 nan 0.000 0.474 38 V N 1.278 121.214 119.914 0.037 0.000 2.483 38 V HA 0.621 4.741 4.120 0.000 0.000 0.295 38 V C 0.736 176.854 176.094 0.040 0.000 1.035 38 V CA -0.812 61.513 62.300 0.041 0.000 0.896 38 V CB 1.079 32.934 31.823 0.052 0.000 0.986 38 V HN 0.535 nan 8.190 nan 0.000 0.447 39 A N 3.713 126.556 122.820 0.040 0.000 2.587 39 A HA 0.364 4.684 4.320 0.000 0.000 0.235 39 A C 1.677 179.290 177.584 0.047 0.000 1.044 39 A CA 0.610 52.672 52.037 0.043 0.000 0.754 39 A CB 0.011 19.038 19.000 0.046 0.000 0.968 39 A HN 1.498 nan 8.150 nan 0.000 0.509 40 A N 3.190 126.039 122.820 0.047 0.000 1.948 40 A HA -0.010 4.310 4.320 0.000 0.000 0.220 40 A C 2.328 179.945 177.584 0.055 0.000 1.177 40 A CA 2.362 54.427 52.037 0.047 0.000 0.636 40 A CB -1.247 17.778 19.000 0.042 0.000 0.815 40 A HN 1.640 nan 8.150 nan 0.000 0.449 41 G N -0.726 108.116 108.800 0.071 0.000 2.485 41 G HA2 -0.014 3.946 3.960 0.000 0.000 0.221 41 G HA3 -0.014 3.946 3.960 0.000 0.000 0.221 41 G C 0.688 175.635 174.900 0.078 0.000 1.115 41 G CA 0.968 46.123 45.100 0.092 0.000 0.751 41 G HN 0.405 nan 8.290 nan 0.000 0.567 42 V N 2.027 121.977 119.914 0.060 0.000 2.287 42 V HA 0.451 4.572 4.120 0.000 0.000 0.246 42 V C 1.137 177.254 176.094 0.039 0.000 1.165 42 V CA -0.349 61.980 62.300 0.049 0.000 1.088 42 V CB -0.004 31.843 31.823 0.042 0.000 1.242 42 V HN 0.249 nan 8.190 nan 0.000 0.497 43 G N 3.308 112.130 108.800 0.037 0.000 2.420 43 G HA2 0.506 4.466 3.960 0.000 0.000 0.284 43 G HA3 0.506 4.466 3.960 0.000 0.000 0.284 43 G C -0.666 174.238 174.900 0.006 0.000 1.177 43 G CA -0.330 44.784 45.100 0.023 0.000 0.841 43 G HN 0.432 nan 8.290 nan 0.000 0.527 44 V N 1.987 121.898 119.914 -0.004 0.000 2.384 44 V HA 0.218 4.338 4.120 0.000 0.000 0.287 44 V C 1.159 177.232 176.094 -0.036 0.000 1.020 44 V CA -0.376 61.903 62.300 -0.034 0.000 0.850 44 V CB 1.376 33.168 31.823 -0.053 0.000 0.987 44 V HN 0.889 nan 8.190 nan 0.000 0.436 45 T N 4.473 118.998 114.554 -0.048 0.000 2.737 45 T HA -0.010 4.340 4.350 0.000 0.000 0.265 45 T C 0.431 175.091 174.700 -0.066 0.000 1.038 45 T CA 1.278 63.357 62.100 -0.035 0.000 1.144 45 T CB -0.071 68.777 68.868 -0.034 0.000 0.866 45 T HN 0.286 nan 8.240 nan 0.000 0.434 46 L N 3.075 124.212 121.223 -0.143 0.000 2.485 46 L HA 0.398 4.738 4.340 0.000 0.000 0.260 46 L C -2.564 174.204 176.870 -0.170 0.000 0.998 46 L CA -2.212 52.507 54.840 -0.201 0.000 0.883 46 L CB 1.613 43.428 42.059 -0.407 0.000 1.196 46 L HN -0.174 nan 8.230 nan 0.000 0.443 47 P HA 0.090 nan 4.420 nan 0.000 0.225 47 P C -0.482 176.792 177.300 -0.044 0.000 1.768 47 P CA 0.084 63.124 63.100 -0.100 0.000 0.943 47 P CB -0.117 31.604 31.700 0.035 0.000 1.936 48 V N -1.207 118.634 119.914 -0.122 0.000 2.370 48 V HA 0.432 4.553 4.120 0.000 0.000 0.283 48 V C -0.511 175.519 176.094 -0.106 0.000 1.023 48 V CA -1.227 61.060 62.300 -0.022 0.000 0.857 48 V CB 0.464 32.269 31.823 -0.030 0.000 0.985 48 V HN -0.025 nan 8.190 nan 0.000 0.443 49 Y N 3.451 123.738 120.300 -0.021 0.000 2.393 49 Y HA 0.470 5.021 4.550 0.000 0.000 0.338 49 Y C 0.670 176.561 175.900 -0.016 0.000 1.029 49 Y CA -0.155 57.935 58.100 -0.017 0.000 1.239 49 Y CB 1.340 39.793 38.460 -0.013 0.000 1.170 49 Y HN 0.586 nan 8.280 nan 0.000 0.515 50 V N 5.454 125.384 119.914 0.026 0.000 2.583 50 V HA 0.074 4.194 4.120 0.000 0.000 0.287 50 V C 0.782 176.900 176.094 0.041 0.000 1.051 50 V CA 0.039 62.348 62.300 0.015 0.000 1.010 50 V CB 1.147 32.955 31.823 -0.024 0.000 0.988 50 V HN 0.802 nan 8.190 nan 0.000 0.478 51 V N 1.416 121.349 119.914 0.031 0.000 3.570 51 V HA 0.794 4.914 4.120 0.000 0.000 0.257 51 V C 0.487 176.590 176.094 0.014 0.000 1.272 51 V CA 0.686 63.003 62.300 0.028 0.000 1.079 51 V CB 0.261 32.101 31.823 0.028 0.000 0.829 51 V HN 1.011 nan 8.190 nan 0.000 0.454 52 A N -0.400 122.426 122.820 0.009 0.000 2.594 52 A HA 0.969 5.289 4.320 0.000 0.000 0.296 52 A C -0.778 176.807 177.584 0.002 0.000 1.061 52 A CA 0.026 52.066 52.037 0.004 0.000 0.689 52 A CB 1.362 20.366 19.000 0.006 0.000 1.280 52 A HN 1.827 nan 8.150 nan 0.000 0.406 53 A N -0.067 122.752 122.820 -0.001 0.000 2.604 53 A HA 1.032 5.353 4.320 0.000 0.000 0.295 53 A C -0.223 177.360 177.584 -0.001 0.000 1.067 53 A CA 0.031 52.067 52.037 -0.001 0.000 0.683 53 A CB 1.358 20.355 19.000 -0.005 0.000 1.281 53 A HN 2.769 nan 8.150 nan 0.000 0.407 54 G N -0.962 107.839 108.800 0.002 0.000 2.377 54 G HA2 0.714 4.674 3.960 0.000 0.000 0.297 54 G HA3 0.714 4.674 3.960 0.000 0.000 0.297 54 G C 0.510 175.414 174.900 0.006 0.000 1.547 54 G CA 1.109 46.209 45.100 0.001 0.000 0.833 54 G HN 2.653 nan 8.290 nan 0.000 0.583 55 G N 0.080 108.882 108.800 0.004 0.000 2.574 55 G HA2 0.193 4.154 3.960 0.000 0.000 0.301 55 G HA3 0.193 4.154 3.960 0.000 0.000 0.301 55 G C 1.299 176.203 174.900 0.007 0.000 1.166 55 G CA 1.459 46.562 45.100 0.006 0.000 0.971 55 G HN 2.285 nan 8.290 nan 0.000 0.542 56 G N -0.710 108.094 108.800 0.008 0.000 3.393 56 G HA2 0.539 4.499 3.960 0.000 0.000 0.255 56 G HA3 0.539 4.499 3.960 0.000 0.000 0.255 56 G C -0.133 174.786 174.900 0.031 0.000 1.097 56 G CA 1.072 46.187 45.100 0.024 0.000 0.780 56 G HN 1.130 nan 8.290 nan 0.000 0.540 57 V N 0.830 120.755 119.914 0.019 0.000 2.680 57 V HA 0.539 4.659 4.120 0.000 0.000 0.309 57 V C -0.622 175.478 176.094 0.011 0.000 1.052 57 V CA -0.757 61.552 62.300 0.014 0.000 0.908 57 V CB 2.270 34.101 31.823 0.013 0.000 1.001 57 V HN 0.105 nan 8.190 nan 0.000 0.431 58 L N 3.854 125.080 121.223 0.005 0.000 2.325 58 L HA 0.788 5.128 4.340 0.000 0.000 0.281 58 L C 0.123 176.992 176.870 -0.002 0.000 1.004 58 L CA -0.446 54.393 54.840 -0.002 0.000 0.823 58 L CB 1.753 43.805 42.059 -0.012 0.000 1.236 58 L HN 0.737 nan 8.230 nan 0.000 0.415 59 A N 2.409 125.230 122.820 0.002 0.000 2.276 59 A HA 0.616 4.936 4.320 0.000 0.000 0.316 59 A C -0.789 176.802 177.584 0.011 0.000 1.229 59 A CA -0.605 51.436 52.037 0.007 0.000 0.851 59 A CB 0.620 19.626 19.000 0.009 0.000 1.165 59 A HN 0.717 nan 8.150 nan 0.000 0.513 60 D N 1.463 121.872 120.400 0.015 0.000 2.494 60 D HA 0.538 5.178 4.640 0.000 0.000 0.259 60 D C 0.814 177.137 176.300 0.039 0.000 1.109 60 D CA -0.041 53.977 54.000 0.030 0.000 1.040 60 D CB 1.254 42.071 40.800 0.029 0.000 1.175 60 D HN 0.326 nan 8.370 nan 0.000 0.584 61 A N -0.447 122.410 122.820 0.061 0.000 2.168 61 A HA -0.051 4.269 4.320 0.000 0.000 0.215 61 A C 1.086 178.687 177.584 0.028 0.000 1.152 61 A CA 0.767 52.833 52.037 0.048 0.000 0.716 61 A CB -0.423 18.613 19.000 0.059 0.000 0.794 61 A HN 0.575 nan 8.150 nan 0.000 0.465 62 D N -1.186 119.232 120.400 0.029 0.000 2.340 62 D HA 0.250 4.890 4.640 0.000 0.000 0.217 62 D C 1.246 177.554 176.300 0.014 0.000 1.081 62 D CA 0.857 54.868 54.000 0.018 0.000 0.842 62 D CB 0.389 41.201 40.800 0.019 0.000 0.934 62 D HN 0.545 nan 8.370 nan 0.000 0.511 63 G N 1.542 110.351 108.800 0.015 0.000 2.175 63 G HA2 -0.241 3.720 3.960 0.000 0.000 0.244 63 G HA3 -0.241 3.720 3.960 0.000 0.000 0.244 63 G C 0.318 175.225 174.900 0.010 0.000 0.982 63 G CA -0.445 44.662 45.100 0.011 0.000 0.641 63 G HN 0.198 nan 8.290 nan 0.000 0.527 64 N N 0.979 119.685 118.700 0.011 0.000 2.479 64 N HA 0.337 5.077 4.740 0.000 0.000 0.257 64 N C 0.156 175.670 175.510 0.006 0.000 1.232 64 N CA 0.529 53.583 53.050 0.008 0.000 0.920 64 N CB 0.434 38.925 38.487 0.007 0.000 1.105 64 N HN 0.562 nan 8.380 nan 0.000 0.444 65 Q N 1.508 121.311 119.800 0.004 0.000 2.309 65 Q HA 0.434 4.774 4.340 0.000 0.000 0.270 65 Q C -0.960 175.038 176.000 -0.004 0.000 1.023 65 Q CA -0.669 55.136 55.803 0.003 0.000 0.758 65 Q CB 1.743 30.487 28.738 0.009 0.000 1.247 65 Q HN 0.310 nan 8.270 nan 0.000 0.455 66 L N 2.360 123.577 121.223 -0.010 0.000 2.334 66 L HA 0.502 4.842 4.340 0.000 0.000 0.275 66 L C -0.109 176.749 176.870 -0.021 0.000 1.036 66 L CA -0.456 54.371 54.840 -0.021 0.000 0.807 66 L CB 1.205 43.248 42.059 -0.027 0.000 1.231 66 L HN 0.519 nan 8.230 nan 0.000 0.438 67 I N 1.489 122.031 120.570 -0.047 0.000 2.416 67 I HA 0.097 4.267 4.170 0.000 0.000 0.288 67 I C -0.234 175.892 176.117 0.014 0.000 1.051 67 I CA -0.178 61.096 61.300 -0.044 0.000 1.375 67 I CB 0.895 38.806 38.000 -0.149 0.000 1.407 67 I HN 0.551 nan 8.210 nan 0.000 0.516 68 D N 6.763 127.239 120.400 0.126 0.000 2.456 68 D HA 0.154 4.795 4.640 0.000 0.000 0.219 68 D C 0.031 176.561 176.300 0.383 0.000 1.126 68 D CA -0.280 53.823 54.000 0.171 0.000 0.890 68 D CB 0.382 41.241 40.800 0.099 0.000 1.025 68 D HN 0.210 nan 8.370 nan 0.000 0.511 69 F N 1.625 121.612 119.950 0.063 0.000 2.664 69 F HA 0.337 4.864 4.527 0.000 0.000 0.301 69 F C 1.895 177.756 175.800 0.100 0.000 1.126 69 F CA -0.411 57.655 58.000 0.111 0.000 1.373 69 F CB 0.625 39.741 39.000 0.194 0.000 1.042 69 F HN 0.493 nan 8.300 nan 0.000 0.535 70 G N -1.923 106.998 108.800 0.201 0.000 2.728 70 G HA2 0.047 4.007 3.960 0.000 0.000 0.203 70 G HA3 0.047 4.007 3.960 0.000 0.000 0.203 70 G C 0.995 175.938 174.900 0.071 0.000 1.073 70 G CA 0.505 45.672 45.100 0.111 0.000 0.778 70 G HN 0.053 nan 8.290 nan 0.000 0.553 71 S N -0.850 114.886 115.700 0.060 0.000 3.445 71 S HA -0.166 4.305 4.470 0.000 0.000 0.319 71 S C 1.639 176.250 174.600 0.018 0.000 1.209 71 S CA 1.371 59.590 58.200 0.031 0.000 0.934 71 S CB -1.618 61.597 63.200 0.026 0.000 0.999 71 S HN 2.134 nan 8.310 nan 0.000 0.582 72 G N 0.783 109.592 108.800 0.015 0.000 2.246 72 G HA2 -0.291 3.669 3.960 0.000 0.000 0.273 72 G HA3 -0.291 3.669 3.960 0.000 0.000 0.273 72 G C 0.251 175.158 174.900 0.011 0.000 1.055 72 G CA 0.006 45.107 45.100 0.002 0.000 0.851 72 G HN 1.626 nan 8.290 nan 0.000 0.500 73 I N -3.480 117.103 120.570 0.023 0.000 6.793 73 I HA -0.177 3.993 4.170 0.000 0.000 0.126 73 I C 1.354 177.497 176.117 0.043 0.000 1.828 73 I CA 0.527 61.849 61.300 0.036 0.000 2.046 73 I CB -1.948 36.067 38.000 0.024 0.000 3.541 73 I HN 2.268 nan 8.210 nan 0.000 0.172 74 A N 1.016 123.863 122.820 0.046 0.000 2.925 74 A HA -0.148 4.173 4.320 0.000 0.000 0.265 74 A C 0.878 178.473 177.584 0.018 0.000 1.419 74 A CA 1.132 53.190 52.037 0.035 0.000 0.807 74 A CB -1.755 17.267 19.000 0.037 0.000 1.043 74 A HN 0.770 nan 8.150 nan 0.000 0.600 75 V N -0.584 119.335 119.914 0.008 0.000 2.911 75 V HA 0.032 4.152 4.120 0.000 0.000 0.237 75 V C 1.945 178.023 176.094 -0.027 0.000 1.156 75 V CA 1.913 64.207 62.300 -0.009 0.000 1.180 75 V CB 0.366 32.183 31.823 -0.010 0.000 0.932 75 V HN 1.185 nan 8.190 nan 0.000 0.483 76 T N -1.755 112.787 114.554 -0.019 0.000 3.467 76 T HA 0.033 4.383 4.350 0.000 0.000 0.232 76 T C 1.225 175.910 174.700 -0.025 0.000 0.876 76 T CA 0.523 62.607 62.100 -0.027 0.000 0.939 76 T CB -0.196 68.660 68.868 -0.020 0.000 1.165 76 T HN 0.324 nan 8.240 nan 0.000 0.615 77 T N 1.983 116.520 114.554 -0.029 0.000 2.665 77 T HA -0.166 4.184 4.350 0.000 0.000 0.268 77 T C 2.189 176.870 174.700 -0.032 0.000 1.035 77 T CA 1.911 63.995 62.100 -0.027 0.000 1.151 77 T CB -0.512 68.343 68.868 -0.021 0.000 0.862 77 T HN 0.677 nan 8.240 nan 0.000 0.438 78 V N -1.039 118.850 119.914 -0.042 0.000 3.217 78 V HA 0.482 4.603 4.120 0.000 0.000 0.264 78 V C 0.963 177.037 176.094 -0.032 0.000 1.135 78 V CA 0.366 62.642 62.300 -0.040 0.000 1.142 78 V CB -1.427 30.364 31.823 -0.053 0.000 0.754 78 V HN 0.716 nan 8.190 nan 0.000 0.484 79 G N 0.010 108.793 108.800 -0.029 0.000 2.697 79 G HA2 -0.122 3.838 3.960 0.000 0.000 0.684 79 G HA3 -0.122 3.838 3.960 0.000 0.000 0.684 79 G C -0.816 174.070 174.900 -0.024 0.000 1.274 79 G CA -0.375 44.713 45.100 -0.021 0.000 0.806 79 G HN 0.403 nan 8.290 nan 0.000 0.644 80 N N 0.398 119.088 118.700 -0.017 0.000 2.492 80 N HA 0.312 5.053 4.740 0.000 0.000 0.262 80 N C 1.116 176.614 175.510 -0.020 0.000 1.202 80 N CA 1.161 54.200 53.050 -0.019 0.000 0.926 80 N CB 0.601 39.081 38.487 -0.012 0.000 1.078 80 N HN 1.131 nan 8.380 nan 0.000 0.454 81 S N 0.047 115.731 115.700 -0.026 0.000 3.550 81 S HA -0.210 4.260 4.470 0.000 0.000 0.372 81 S C 0.071 174.656 174.600 -0.025 0.000 0.966 81 S CA 0.506 58.691 58.200 -0.026 0.000 1.229 81 S CB -1.267 61.921 63.200 -0.019 0.000 0.917 81 S HN 0.789 nan 8.310 nan 0.000 0.496 82 A N 1.591 124.393 122.820 -0.031 0.000 2.540 82 A HA 0.425 4.745 4.320 0.000 0.000 0.239 82 A C -0.211 177.356 177.584 -0.029 0.000 1.061 82 A CA -0.838 51.181 52.037 -0.029 0.000 0.758 82 A CB 0.084 19.062 19.000 -0.037 0.000 0.991 82 A HN 0.327 nan 8.150 nan 0.000 0.502 83 P HA -0.257 nan 4.420 nan 0.000 0.215 83 P C 1.629 178.914 177.300 -0.025 0.000 1.163 83 P CA 2.617 65.704 63.100 -0.021 0.000 0.894 83 P CB 0.021 31.712 31.700 -0.016 0.000 0.791 84 A N -0.815 121.988 122.820 -0.029 0.000 1.972 84 A HA -0.134 4.187 4.320 0.000 0.000 0.219 84 A C 2.394 179.954 177.584 -0.041 0.000 1.169 84 A CA 1.745 53.763 52.037 -0.033 0.000 0.635 84 A CB -1.618 17.361 19.000 -0.035 0.000 0.810 84 A HN 0.078 nan 8.150 nan 0.000 0.446 85 V N -0.511 119.375 119.914 -0.046 0.000 2.379 85 V HA -0.188 3.933 4.120 0.000 0.000 0.245 85 V C 2.560 178.625 176.094 -0.049 0.000 1.044 85 V CA 1.767 64.034 62.300 -0.055 0.000 1.036 85 V CB -0.589 31.197 31.823 -0.061 0.000 0.664 85 V HN 0.376 nan 8.190 nan 0.000 0.453 86 V N 0.312 120.202 119.914 -0.040 0.000 2.287 86 V HA -0.275 3.845 4.120 0.000 0.000 0.248 86 V C 2.298 178.372 176.094 -0.035 0.000 1.053 86 V CA 2.261 64.540 62.300 -0.035 0.000 1.027 86 V CB -0.720 31.087 31.823 -0.027 0.000 0.646 86 V HN 0.542 nan 8.190 nan 0.000 0.447 87 D N 0.481 120.862 120.400 -0.031 0.000 2.084 87 D HA -0.123 4.517 4.640 0.000 0.000 0.194 87 D C 2.257 178.536 176.300 -0.035 0.000 0.990 87 D CA 1.778 55.761 54.000 -0.029 0.000 0.826 87 D CB -0.492 40.294 40.800 -0.023 0.000 0.971 87 D HN 0.424 nan 8.370 nan 0.000 0.453 88 A N 0.590 123.386 122.820 -0.041 0.000 1.908 88 A HA -0.147 4.174 4.320 0.000 0.000 0.218 88 A C 2.530 180.076 177.584 -0.064 0.000 1.181 88 A CA 1.414 53.422 52.037 -0.048 0.000 0.627 88 A CB -0.743 18.226 19.000 -0.051 0.000 0.818 88 A HN 0.161 nan 8.150 nan 0.000 0.445 89 V N -0.341 119.534 119.914 -0.065 0.000 2.453 89 V HA -0.187 3.934 4.120 0.000 0.000 0.247 89 V C 2.713 178.764 176.094 -0.072 0.000 1.048 89 V CA 2.322 64.576 62.300 -0.076 0.000 1.049 89 V CB -1.212 30.569 31.823 -0.070 0.000 0.672 89 V HN 0.613 nan 8.190 nan 0.000 0.457 90 T N -0.574 113.948 114.554 -0.054 0.000 2.708 90 T HA -0.219 4.132 4.350 0.000 0.000 0.266 90 T C 1.989 176.661 174.700 -0.047 0.000 1.037 90 T CA 1.347 63.420 62.100 -0.045 0.000 1.146 90 T CB -0.271 68.578 68.868 -0.032 0.000 0.865 90 T HN 0.367 nan 8.240 nan 0.000 0.435 91 Q N 0.920 120.692 119.800 -0.046 0.000 2.084 91 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 91 Q C 2.377 178.334 176.000 -0.072 0.000 0.978 91 Q CA 1.466 57.243 55.803 -0.043 0.000 0.844 91 Q CB -0.662 28.058 28.738 -0.030 0.000 0.898 91 Q HN 0.500 nan 8.270 nan 0.000 0.426 92 Q N 0.517 120.250 119.800 -0.111 0.000 2.079 92 Q HA -0.073 4.267 4.340 0.000 0.000 0.200 92 Q C 1.979 177.843 176.000 -0.226 0.000 0.974 92 Q CA 1.177 56.859 55.803 -0.202 0.000 0.840 92 Q CB -0.467 28.124 28.738 -0.245 0.000 0.898 92 Q HN 0.212 nan 8.270 nan 0.000 0.430 93 V N 0.255 120.078 119.914 -0.152 0.000 2.490 93 V HA -0.169 3.951 4.120 0.000 0.000 0.250 93 V C 1.909 177.960 176.094 -0.071 0.000 1.061 93 V CA 1.930 64.160 62.300 -0.117 0.000 1.064 93 V CB -0.694 31.083 31.823 -0.078 0.000 0.670 93 V HN 0.503 nan 8.190 nan 0.000 0.461 94 A N -0.903 121.885 122.820 -0.053 0.000 2.119 94 A HA 0.213 4.533 4.320 0.000 0.000 0.217 94 A C 2.241 179.830 177.584 0.008 0.000 1.153 94 A CA 1.608 53.635 52.037 -0.016 0.000 0.692 94 A CB -0.461 18.534 19.000 -0.010 0.000 0.799 94 A HN 0.724 nan 8.150 nan 0.000 0.458 95 A N -0.560 122.251 122.820 -0.015 0.000 1.871 95 A HA 0.508 4.829 4.320 0.000 0.000 0.211 95 A C 0.530 178.258 177.584 0.241 0.000 1.207 95 A CA 1.213 53.304 52.037 0.089 0.000 0.620 95 A CB -0.087 18.958 19.000 0.074 0.000 0.860 95 A HN 1.163 nan 8.150 nan 0.000 0.450 96 F N -4.184 115.748 119.950 -0.030 0.000 2.725 96 F HA 0.451 4.979 4.527 0.000 0.000 0.311 96 F C 0.323 176.097 175.800 -0.045 0.000 1.121 96 F CA -0.231 57.749 58.000 -0.033 0.000 0.978 96 F CB 0.316 39.288 39.000 -0.047 0.000 1.274 96 F HN -0.034 nan 8.300 nan 0.000 0.440 97 T N -2.223 112.381 114.554 0.084 0.000 3.040 97 T HA 0.306 4.656 4.350 0.000 0.000 0.252 97 T C -0.132 174.653 174.700 0.142 0.000 1.064 97 T CA 1.301 63.415 62.100 0.024 0.000 1.110 97 T CB -0.336 68.571 68.868 0.065 0.000 0.921 97 T HN 1.098 nan 8.240 nan 0.000 0.480 98 H N -0.261 118.901 119.070 0.153 0.000 3.153 98 H HA 0.408 4.964 4.556 0.000 0.000 0.323 98 H C 0.323 175.780 175.328 0.215 0.000 1.096 98 H CA 0.149 56.309 56.048 0.186 0.000 1.385 98 H CB 1.259 31.138 29.762 0.194 0.000 2.027 98 H HN 0.020 nan 8.280 nan 0.000 0.499 99 T N 0.682 115.063 114.554 -0.288 0.000 2.964 99 T HA 0.137 4.487 4.350 0.000 0.000 0.249 99 T C 0.536 175.006 174.700 -0.383 0.000 1.000 99 T CA 0.432 62.408 62.100 -0.206 0.000 0.992 99 T CB -0.362 68.490 68.868 -0.027 0.000 1.087 99 T HN 1.126 nan 8.240 nan 0.000 0.489 100 C N 1.543 120.449 119.300 -0.657 0.000 2.173 100 C HA -0.171 4.289 4.460 0.000 0.000 0.274 100 C C 0.973 176.015 174.990 0.086 0.000 0.739 100 C CA -0.629 58.323 59.018 -0.111 0.000 2.963 100 C CB -2.739 25.040 27.740 0.065 0.000 1.685 100 C HN 0.674 nan 8.230 nan 0.000 0.340 101 F N 4.180 124.160 119.950 0.050 0.000 2.192 101 F HA -0.114 4.413 4.527 0.000 0.000 0.301 101 F C 1.922 177.591 175.800 -0.217 0.000 1.079 101 F CA 2.531 60.420 58.000 -0.186 0.000 1.303 101 F CB -0.053 38.678 39.000 -0.448 0.000 1.024 101 F HN 0.714 nan 8.300 nan 0.000 0.494 102 M N -0.962 118.612 119.600 -0.043 0.000 2.619 102 M HA -0.080 4.400 4.480 0.000 0.000 0.251 102 M C 1.378 177.602 176.300 -0.127 0.000 1.106 102 M CA 0.241 55.481 55.300 -0.099 0.000 1.086 102 M CB -0.005 32.612 32.600 0.029 0.000 1.465 102 M HN 0.066 nan 8.290 nan 0.000 0.506 103 V N -1.165 118.678 119.914 -0.118 0.000 2.543 103 V HA 0.050 4.170 4.120 0.000 0.000 0.232 103 V C 1.001 176.997 176.094 -0.164 0.000 1.087 103 V CA 1.223 63.463 62.300 -0.099 0.000 1.113 103 V CB 0.129 31.927 31.823 -0.041 0.000 0.779 103 V HN 0.418 nan 8.190 nan 0.000 0.495 104 T N 0.070 114.522 114.554 -0.170 0.000 2.812 104 T HA 0.581 4.931 4.350 0.000 0.000 0.282 104 T C -2.782 171.750 174.700 -0.280 0.000 0.990 104 T CA -1.902 60.071 62.100 -0.212 0.000 0.960 104 T CB 2.230 71.013 68.868 -0.142 0.000 0.948 104 T HN 0.178 nan 8.240 nan 0.000 0.438 105 P HA 0.481 nan 4.420 nan 0.000 0.282 105 P C -1.424 175.754 177.300 -0.204 0.000 1.287 105 P CA -0.546 62.063 63.100 -0.817 0.000 0.792 105 P CB 0.516 31.500 31.700 -1.193 0.000 1.163 106 Y N -4.742 115.628 120.300 0.117 0.000 2.581 106 Y HA 0.411 4.961 4.550 0.000 0.000 0.337 106 Y C 1.344 177.436 175.900 0.320 0.000 1.108 106 Y CA -1.042 57.189 58.100 0.218 0.000 1.033 106 Y CB 0.374 39.054 38.460 0.367 0.000 1.318 106 Y HN 0.380 nan 8.280 nan 0.000 0.459 107 E N 1.508 121.941 120.200 0.388 0.000 2.110 107 E HA -0.088 4.262 4.350 0.000 0.000 0.193 107 E C 2.020 178.799 176.600 0.299 0.000 0.988 107 E CA 1.650 58.214 56.400 0.272 0.000 0.804 107 E CB -0.367 29.456 29.700 0.204 0.000 0.745 107 E HN 1.075 nan 8.360 nan 0.000 0.458 108 G N 0.163 109.206 108.800 0.404 0.000 2.469 108 G HA2 -0.326 3.634 3.960 0.000 0.000 0.219 108 G HA3 -0.326 3.634 3.960 0.000 0.000 0.219 108 G C 1.345 176.406 174.900 0.268 0.000 1.150 108 G CA 1.090 46.380 45.100 0.317 0.000 0.763 108 G HN 0.370 nan 8.290 nan 0.000 0.561 109 Y N 1.214 121.592 120.300 0.129 0.000 2.145 109 Y HA -0.099 4.451 4.550 0.000 0.000 0.286 109 Y C 2.866 178.654 175.900 -0.187 0.000 1.145 109 Y CA 1.304 59.294 58.100 -0.183 0.000 1.148 109 Y CB -0.433 37.569 38.460 -0.763 0.000 0.981 109 Y HN 0.050 nan 8.280 nan 0.000 0.507 110 V N 0.390 120.429 119.914 0.208 0.000 2.343 110 V HA -0.302 3.819 4.120 0.000 0.000 0.247 110 V C 2.230 178.389 176.094 0.108 0.000 1.051 110 V CA 2.272 64.663 62.300 0.152 0.000 1.036 110 V CB -0.557 31.354 31.823 0.146 0.000 0.654 110 V HN 0.302 nan 8.190 nan 0.000 0.451 111 K N -0.297 120.180 120.400 0.129 0.000 2.057 111 K HA -0.112 4.208 4.320 0.000 0.000 0.206 111 K C 2.059 178.775 176.600 0.193 0.000 1.050 111 K CA 1.295 57.668 56.287 0.142 0.000 0.935 111 K CB -0.398 32.208 32.500 0.177 0.000 0.715 111 K HN 0.311 nan 8.250 nan 0.000 0.439 112 V N 1.557 121.546 119.914 0.125 0.000 2.255 112 V HA -0.312 3.809 4.120 0.000 0.000 0.247 112 V C 2.363 178.493 176.094 0.061 0.000 1.051 112 V CA 2.099 64.447 62.300 0.080 0.000 1.018 112 V CB -0.871 30.918 31.823 -0.057 0.000 0.641 112 V HN 0.390 nan 8.190 nan 0.000 0.445 113 A N -0.241 122.575 122.820 -0.006 0.000 1.884 113 A HA -0.346 3.974 4.320 0.000 0.000 0.219 113 A C 2.167 179.762 177.584 0.020 0.000 1.197 113 A CA 2.458 54.494 52.037 -0.002 0.000 0.637 113 A CB -0.688 18.327 19.000 0.026 0.000 0.827 113 A HN 0.652 nan 8.150 nan 0.000 0.450 114 E N -1.472 118.734 120.200 0.011 0.000 2.085 114 E HA -0.204 4.146 4.350 0.000 0.000 0.194 114 E C 2.071 178.625 176.600 -0.077 0.000 0.994 114 E CA 1.264 57.631 56.400 -0.056 0.000 0.801 114 E CB -0.264 29.370 29.700 -0.110 0.000 0.743 114 E HN 0.734 nan 8.360 nan 0.000 0.453 115 H N 0.201 119.290 119.070 0.031 0.000 2.363 115 H HA -0.030 4.526 4.556 0.000 0.000 0.301 115 H C 2.376 177.740 175.328 0.059 0.000 1.074 115 H CA 0.919 56.997 56.048 0.050 0.000 1.354 115 H CB -0.086 29.718 29.762 0.071 0.000 1.397 115 H HN 0.151 nan 8.280 nan 0.000 0.516 116 L N 0.818 122.151 121.223 0.183 0.000 2.012 116 L HA -0.225 4.116 4.340 0.000 0.000 0.210 116 L C 2.267 179.141 176.870 0.007 0.000 1.073 116 L CA 0.977 55.880 54.840 0.105 0.000 0.748 116 L CB -0.327 41.779 42.059 0.078 0.000 0.891 116 L HN 0.239 nan 8.230 nan 0.000 0.431 117 N N 0.013 118.709 118.700 -0.007 0.000 2.104 117 N HA -0.244 4.496 4.740 0.000 0.000 0.190 117 N C 1.856 177.330 175.510 -0.060 0.000 1.024 117 N CA 1.417 54.439 53.050 -0.047 0.000 0.853 117 N CB -0.411 38.052 38.487 -0.040 0.000 1.008 117 N HN 0.351 nan 8.380 nan 0.000 0.424 118 R N 0.607 121.091 120.500 -0.026 0.000 2.153 118 R HA 0.102 4.442 4.340 0.000 0.000 0.218 118 R C 1.737 178.042 176.300 0.008 0.000 1.072 118 R CA 0.547 56.633 56.100 -0.023 0.000 0.990 118 R CB -0.035 30.251 30.300 -0.022 0.000 0.889 118 R HN 0.174 nan 8.270 nan 0.000 0.452 119 L N 0.953 122.211 121.223 0.059 0.000 2.354 119 L HA 0.087 4.427 4.340 0.000 0.000 0.212 119 L C 0.876 177.821 176.870 0.124 0.000 1.091 119 L CA 0.387 55.299 54.840 0.120 0.000 0.828 119 L CB 0.038 42.217 42.059 0.200 0.000 0.973 119 L HN 0.205 nan 8.230 nan 0.000 0.461 120 T N -1.826 112.690 114.554 -0.064 0.000 2.813 120 T HA 0.239 4.589 4.350 0.000 0.000 0.297 120 T C -2.384 172.218 174.700 -0.164 0.000 1.036 120 T CA -1.548 60.368 62.100 -0.306 0.000 1.044 120 T CB 0.235 68.842 68.868 -0.435 0.000 0.993 120 T HN -0.185 nan 8.240 nan 0.000 0.535 121 P HA 0.416 nan 4.420 nan 0.000 0.268 121 P C 0.619 177.858 177.300 -0.101 0.000 1.208 121 P CA 0.907 63.967 63.100 -0.067 0.000 0.777 121 P CB -0.122 31.561 31.700 -0.028 0.000 0.875 122 G N 2.027 110.784 108.800 -0.072 0.000 2.721 122 G HA2 -0.140 3.820 3.960 0.000 0.000 0.686 122 G HA3 -0.140 3.820 3.960 0.000 0.000 0.686 122 G C -0.257 174.471 174.900 -0.288 0.000 1.236 122 G CA -0.589 44.447 45.100 -0.107 0.000 0.786 122 G HN 0.450 nan 8.290 nan 0.000 0.616 123 D N 0.532 120.831 120.400 -0.168 0.000 2.363 123 D HA 0.087 4.728 4.640 0.000 0.000 0.214 123 D C 1.401 177.624 176.300 -0.128 0.000 1.093 123 D CA 0.534 54.455 54.000 -0.132 0.000 0.837 123 D CB -0.047 40.736 40.800 -0.030 0.000 0.948 123 D HN 0.716 nan 8.370 nan 0.000 0.507 124 H N -0.538 118.521 119.070 -0.018 0.000 2.505 124 H HA 0.363 4.919 4.556 0.000 0.000 0.358 124 H C 0.135 175.449 175.328 -0.023 0.000 1.304 124 H CA -0.365 55.672 56.048 -0.019 0.000 1.393 124 H CB 0.999 30.748 29.762 -0.023 0.000 1.591 124 H HN -0.145 nan 8.280 nan 0.000 0.595 125 E N 0.752 121.030 120.200 0.130 0.000 2.344 125 E HA 0.123 4.474 4.350 0.000 0.000 0.270 125 E C -0.743 175.916 176.600 0.098 0.000 1.021 125 E CA -0.138 56.298 56.400 0.059 0.000 0.887 125 E CB 0.639 30.366 29.700 0.045 0.000 0.997 125 E HN 0.456 nan 8.360 nan 0.000 0.429 126 K N 3.180 123.597 120.400 0.028 0.000 2.400 126 K HA 0.556 4.876 4.320 0.000 0.000 0.246 126 K C -0.576 176.028 176.600 0.008 0.000 0.995 126 K CA -1.047 55.257 56.287 0.027 0.000 0.840 126 K CB 1.726 34.213 32.500 -0.022 0.000 1.293 126 K HN 0.277 nan 8.250 nan 0.000 0.445 127 R N 0.402 120.907 120.500 0.008 0.000 2.795 127 R HA 0.533 4.873 4.340 0.000 0.000 0.275 127 R C -0.815 175.489 176.300 0.007 0.000 0.981 127 R CA -0.778 55.328 56.100 0.010 0.000 0.917 127 R CB 2.232 32.543 30.300 0.019 0.000 1.202 127 R HN 0.639 nan 8.270 nan 0.000 0.469 128 T N 0.249 114.809 114.554 0.009 0.000 2.916 128 T HA 0.809 5.159 4.350 0.000 0.000 0.292 128 T C -1.112 173.588 174.700 0.001 0.000 1.055 128 T CA -0.589 61.509 62.100 -0.004 0.000 1.009 128 T CB 2.121 70.972 68.868 -0.029 0.000 1.118 128 T HN 0.658 nan 8.240 nan 0.000 0.497 129 A N 2.056 124.856 122.820 -0.034 0.000 2.486 129 A HA 0.846 5.166 4.320 0.000 0.000 0.300 129 A C -1.536 175.783 177.584 -0.441 0.000 1.048 129 A CA -0.672 51.279 52.037 -0.143 0.000 0.696 129 A CB 1.080 20.058 19.000 -0.036 0.000 1.278 129 A HN 0.738 nan 8.150 nan 0.000 0.405 130 L N 1.305 122.076 121.223 -0.753 0.000 2.334 130 L HA 0.799 5.140 4.340 0.000 0.000 0.273 130 L C -0.869 175.340 176.870 -1.101 0.000 1.013 130 L CA -0.390 53.971 54.840 -0.797 0.000 0.816 130 L CB 1.534 43.035 42.059 -0.930 0.000 1.278 130 L HN 0.794 nan 8.230 nan 0.000 0.431 131 F N -0.676 119.261 119.950 -0.022 0.000 3.012 131 F HA 0.459 4.986 4.527 0.000 0.000 0.346 131 F C 0.947 176.770 175.800 0.037 0.000 1.239 131 F CA -0.826 57.199 58.000 0.042 0.000 1.028 131 F CB 0.547 39.574 39.000 0.045 0.000 1.497 131 F HN 0.292 nan 8.300 nan 0.000 0.521 132 N N -0.238 118.626 118.700 0.273 0.000 2.513 132 N HA 0.052 4.792 4.740 0.000 0.000 0.196 132 N C 0.169 175.746 175.510 0.112 0.000 1.041 132 N CA 0.849 53.990 53.050 0.152 0.000 0.916 132 N CB -0.162 38.420 38.487 0.158 0.000 1.172 132 N HN 0.484 nan 8.380 nan 0.000 0.444 133 S N -0.685 115.085 115.700 0.116 0.000 2.690 133 S HA 0.572 5.042 4.470 0.000 0.000 0.291 133 S C 1.325 175.969 174.600 0.073 0.000 1.138 133 S CA -0.358 57.888 58.200 0.076 0.000 1.013 133 S CB 1.773 65.008 63.200 0.058 0.000 1.053 133 S HN 0.237 nan 8.310 nan 0.000 0.539 134 G N 0.934 109.770 108.800 0.060 0.000 2.476 134 G HA2 -0.114 3.846 3.960 0.000 0.000 0.218 134 G HA3 -0.114 3.846 3.960 0.000 0.000 0.218 134 G C 1.555 176.464 174.900 0.016 0.000 1.164 134 G CA 0.946 46.078 45.100 0.053 0.000 0.768 134 G HN 1.172 nan 8.290 nan 0.000 0.560 135 A N 0.731 123.549 122.820 -0.003 0.000 1.908 135 A HA -0.084 4.236 4.320 0.000 0.000 0.218 135 A C 2.184 179.728 177.584 -0.067 0.000 1.181 135 A CA 2.050 54.062 52.037 -0.042 0.000 0.627 135 A CB -0.435 18.541 19.000 -0.039 0.000 0.818 135 A HN 0.495 nan 8.150 nan 0.000 0.445 136 E N -0.484 119.683 120.200 -0.054 0.000 2.106 136 E HA -0.093 4.258 4.350 0.000 0.000 0.192 136 E C 2.329 178.752 176.600 -0.294 0.000 0.984 136 E CA 0.854 57.167 56.400 -0.144 0.000 0.806 136 E CB -0.266 29.401 29.700 -0.055 0.000 0.750 136 E HN 0.638 nan 8.360 nan 0.000 0.458 137 A N 0.894 123.638 122.820 -0.127 0.000 1.898 137 A HA -0.133 4.187 4.320 0.000 0.000 0.216 137 A C 2.480 179.993 177.584 -0.119 0.000 1.181 137 A CA 1.103 53.093 52.037 -0.078 0.000 0.620 137 A CB -0.548 18.510 19.000 0.097 0.000 0.819 137 A HN 0.108 nan 8.150 nan 0.000 0.442 138 V N 0.263 120.121 119.914 -0.094 0.000 2.358 138 V HA -0.231 3.889 4.120 0.000 0.000 0.246 138 V C 2.447 178.461 176.094 -0.133 0.000 1.047 138 V CA 2.022 64.261 62.300 -0.102 0.000 1.035 138 V CB -0.842 30.924 31.823 -0.093 0.000 0.658 138 V HN 0.555 nan 8.190 nan 0.000 0.452 139 E N 0.467 120.575 120.200 -0.153 0.000 2.070 139 E HA -0.242 4.108 4.350 0.000 0.000 0.197 139 E C 2.126 178.621 176.600 -0.175 0.000 1.004 139 E CA 1.482 57.791 56.400 -0.152 0.000 0.805 139 E CB -0.367 29.240 29.700 -0.154 0.000 0.744 139 E HN 0.632 nan 8.360 nan 0.000 0.451 140 N N 0.551 119.078 118.700 -0.289 0.000 2.166 140 N HA -0.127 4.613 4.740 0.000 0.000 0.186 140 N C 1.886 177.338 175.510 -0.096 0.000 1.019 140 N CA 1.046 53.937 53.050 -0.266 0.000 0.856 140 N CB -0.124 38.004 38.487 -0.599 0.000 0.993 140 N HN 0.094 nan 8.380 nan 0.000 0.426 141 A N 1.149 123.920 122.820 -0.081 0.000 1.908 141 A HA -0.117 4.203 4.320 0.000 0.000 0.218 141 A C 2.554 180.120 177.584 -0.030 0.000 1.181 141 A CA 1.397 53.411 52.037 -0.039 0.000 0.627 141 A CB -0.826 18.140 19.000 -0.055 0.000 0.818 141 A HN 0.107 nan 8.150 nan 0.000 0.445 142 V N -0.110 119.774 119.914 -0.050 0.000 2.295 142 V HA -0.285 3.835 4.120 0.000 0.000 0.246 142 V C 2.462 178.553 176.094 -0.004 0.000 1.049 142 V CA 2.432 64.715 62.300 -0.028 0.000 1.024 142 V CB -0.712 31.084 31.823 -0.045 0.000 0.648 142 V HN 0.552 nan 8.190 nan 0.000 0.447 143 K N -0.244 120.146 120.400 -0.017 0.000 2.063 143 K HA -0.126 4.194 4.320 0.000 0.000 0.208 143 K C 2.017 178.640 176.600 0.039 0.000 1.048 143 K CA 1.656 57.946 56.287 0.006 0.000 0.928 143 K CB -0.313 32.183 32.500 -0.007 0.000 0.713 143 K HN 0.395 nan 8.250 nan 0.000 0.442 144 I N 0.648 121.243 120.570 0.042 0.000 2.179 144 I HA -0.288 3.883 4.170 0.000 0.000 0.242 144 I C 2.454 178.632 176.117 0.102 0.000 1.088 144 I CA 1.134 62.476 61.300 0.070 0.000 1.357 144 I CB -0.357 37.676 38.000 0.055 0.000 1.051 144 I HN 0.172 nan 8.210 nan 0.000 0.409 145 A N 0.912 123.782 122.820 0.083 0.000 1.858 145 A HA -0.230 4.091 4.320 0.000 0.000 0.216 145 A C 2.390 180.056 177.584 0.136 0.000 1.190 145 A CA 1.681 53.792 52.037 0.124 0.000 0.617 145 A CB -0.647 18.407 19.000 0.089 0.000 0.827 145 A HN 0.292 nan 8.150 nan 0.000 0.443 146 R N -0.586 119.966 120.500 0.086 0.000 2.083 146 R HA -0.133 4.208 4.340 0.000 0.000 0.237 146 R C 2.478 178.814 176.300 0.060 0.000 1.137 146 R CA 1.406 57.544 56.100 0.064 0.000 0.951 146 R CB -0.511 29.815 30.300 0.044 0.000 0.851 146 R HN 0.528 nan 8.270 nan 0.000 0.434 147 A N 0.093 122.958 122.820 0.076 0.000 1.933 147 A HA -0.211 4.109 4.320 0.000 0.000 0.218 147 A C 2.004 179.639 177.584 0.085 0.000 1.175 147 A CA 1.264 53.343 52.037 0.071 0.000 0.628 147 A CB -0.623 18.425 19.000 0.080 0.000 0.814 147 A HN 0.527 nan 8.150 nan 0.000 0.444 148 Y N 1.262 121.571 120.300 0.016 0.000 2.206 148 Y HA -0.134 4.416 4.550 0.000 0.000 0.292 148 Y C 2.713 178.618 175.900 0.008 0.000 1.123 148 Y CA 2.274 60.381 58.100 0.012 0.000 1.142 148 Y CB -0.269 38.200 38.460 0.013 0.000 1.006 148 Y HN 0.380 nan 8.280 nan 0.000 0.518 149 T N -2.368 112.122 114.554 -0.107 0.000 3.054 149 T HA 0.087 4.437 4.350 0.000 0.000 0.259 149 T C 0.913 175.534 174.700 -0.133 0.000 1.092 149 T CA 0.471 62.456 62.100 -0.193 0.000 1.121 149 T CB -0.292 68.580 68.868 0.007 0.000 0.912 149 T HN 0.437 nan 8.240 nan 0.000 0.489 150 R N 0.882 121.341 120.500 -0.069 0.000 3.641 150 R HA -0.146 4.194 4.340 0.000 0.000 0.286 150 R C -0.406 175.883 176.300 -0.018 0.000 1.153 150 R CA 0.485 56.561 56.100 -0.039 0.000 0.775 150 R CB -1.900 28.365 30.300 -0.060 0.000 1.215 150 R HN 0.556 nan 8.270 nan 0.000 0.474 151 R N -0.107 120.394 120.500 0.002 0.000 2.828 151 R HA 0.284 4.625 4.340 0.000 0.000 0.264 151 R C 0.893 177.218 176.300 0.041 0.000 1.022 151 R CA -0.712 55.401 56.100 0.021 0.000 1.021 151 R CB 0.746 31.064 30.300 0.030 0.000 1.163 151 R HN 0.137 nan 8.270 nan 0.000 0.494 152 Q N 0.083 119.914 119.800 0.053 0.000 2.390 152 Q HA 0.246 4.587 4.340 0.000 0.000 0.216 152 Q C 0.087 176.141 176.000 0.091 0.000 0.916 152 Q CA 0.172 56.014 55.803 0.064 0.000 0.911 152 Q CB 0.597 29.375 28.738 0.065 0.000 1.035 152 Q HN 0.584 nan 8.270 nan 0.000 0.541 153 A N 1.258 124.150 122.820 0.119 0.000 2.354 153 A HA 0.462 4.782 4.320 0.000 0.000 0.269 153 A C -0.382 177.290 177.584 0.148 0.000 1.109 153 A CA -0.281 51.867 52.037 0.184 0.000 0.800 153 A CB 0.652 19.776 19.000 0.205 0.000 1.045 153 A HN 0.066 nan 8.150 nan 0.000 0.489 154 V N 3.260 123.264 119.914 0.150 0.000 2.448 154 V HA 0.370 4.490 4.120 0.000 0.000 0.295 154 V C -0.238 175.911 176.094 0.092 0.000 1.025 154 V CA -0.543 61.811 62.300 0.091 0.000 0.859 154 V CB 1.504 33.346 31.823 0.030 0.000 0.988 154 V HN 0.638 nan 8.190 nan 0.000 0.431 155 V N 6.075 126.021 119.914 0.053 0.000 2.427 155 V HA 0.667 4.787 4.120 0.000 0.000 0.286 155 V C 0.084 176.125 176.094 -0.089 0.000 1.034 155 V CA -0.228 62.048 62.300 -0.040 0.000 0.893 155 V CB 1.725 33.478 31.823 -0.117 0.000 0.982 155 V HN 0.790 nan 8.190 nan 0.000 0.452 156 V N 2.110 121.918 119.914 -0.177 0.000 3.156 156 V HA 0.769 4.889 4.120 0.000 0.000 0.311 156 V C -1.122 174.786 176.094 -0.311 0.000 1.208 156 V CA -0.969 61.300 62.300 -0.051 0.000 1.063 156 V CB 2.256 34.127 31.823 0.079 0.000 1.098 156 V HN 0.511 nan 8.190 nan 0.000 0.452 157 F N -0.784 119.268 119.950 0.169 0.000 2.579 157 F HA 0.598 5.125 4.527 0.000 0.000 0.324 157 F C 0.216 176.026 175.800 0.016 0.000 1.058 157 F CA -0.733 57.346 58.000 0.133 0.000 0.944 157 F CB 1.245 40.399 39.000 0.257 0.000 1.245 157 F HN 0.518 nan 8.300 nan 0.000 0.477 158 D N 1.273 121.751 120.400 0.130 0.000 2.515 158 D HA -0.014 4.626 4.640 0.000 0.000 0.232 158 D C 0.579 176.762 176.300 -0.194 0.000 1.157 158 D CA 1.215 55.153 54.000 -0.104 0.000 0.871 158 D CB 0.012 40.744 40.800 -0.112 0.000 1.200 158 D HN 0.613 nan 8.370 nan 0.000 0.466 159 H N -2.407 116.588 119.070 -0.125 0.000 3.179 159 H HA -0.191 4.365 4.556 0.000 0.000 0.250 159 H C 0.136 175.312 175.328 -0.253 0.000 1.142 159 H CA 0.930 56.837 56.048 -0.234 0.000 1.165 159 H CB -1.773 27.773 29.762 -0.361 0.000 1.253 159 H HN 0.452 nan 8.280 nan 0.000 0.325 160 A N 0.396 123.172 122.820 -0.074 0.000 2.354 160 A HA 0.483 4.803 4.320 0.000 0.000 0.269 160 A C -0.427 177.101 177.584 -0.092 0.000 1.109 160 A CA -0.253 51.761 52.037 -0.038 0.000 0.800 160 A CB 0.629 19.678 19.000 0.082 0.000 1.045 160 A HN 0.319 nan 8.150 nan 0.000 0.489 161 Y N 1.514 121.584 120.300 -0.383 0.000 2.361 161 Y HA 0.505 5.055 4.550 0.000 0.000 0.337 161 Y C 0.262 175.821 175.900 -0.568 0.000 0.965 161 Y CA -0.596 57.260 58.100 -0.407 0.000 1.091 161 Y CB 1.419 39.689 38.460 -0.316 0.000 1.182 161 Y HN 0.793 nan 8.280 nan 0.000 0.450 162 H N 3.476 122.110 119.070 -0.726 0.000 3.233 162 H HA 0.465 5.021 4.556 0.000 0.000 0.263 162 H C 0.656 175.608 175.328 -0.627 0.000 1.168 162 H CA 0.452 56.205 56.048 -0.493 0.000 1.159 162 H CB 1.284 30.905 29.762 -0.235 0.000 1.593 162 H HN 0.860 nan 8.280 nan 0.000 0.580 163 G N 0.931 109.116 108.800 -1.025 0.000 2.334 163 G HA2 -0.095 3.865 3.960 0.000 0.000 0.315 163 G HA3 -0.095 3.865 3.960 0.000 0.000 0.315 163 G C -0.328 174.398 174.900 -0.289 0.000 1.284 163 G CA -0.830 43.954 45.100 -0.528 0.000 0.985 163 G HN 0.057 nan 8.290 nan 0.000 0.504 164 R N -0.033 120.417 120.500 -0.084 0.000 2.508 164 R HA 0.230 4.570 4.340 0.000 0.000 0.300 164 R C 1.310 177.602 176.300 -0.013 0.000 0.970 164 R CA 0.732 56.832 56.100 0.000 0.000 1.102 164 R CB 0.150 30.477 30.300 0.045 0.000 1.246 164 R HN 0.915 nan 8.270 nan 0.000 0.539 165 T N -1.735 112.806 114.554 -0.021 0.000 2.788 165 T HA 0.087 4.437 4.350 0.000 0.000 0.287 165 T C 1.353 176.080 174.700 0.045 0.000 1.007 165 T CA -0.533 61.563 62.100 -0.006 0.000 1.005 165 T CB 1.543 70.399 68.868 -0.019 0.000 1.012 165 T HN -0.043 nan 8.240 nan 0.000 0.530 166 N N -0.122 118.620 118.700 0.071 0.000 2.021 166 N HA -0.162 4.578 4.740 0.000 0.000 0.198 166 N C 1.811 177.420 175.510 0.164 0.000 1.041 166 N CA 1.876 55.024 53.050 0.164 0.000 0.862 166 N CB -0.514 38.036 38.487 0.105 0.000 1.048 166 N HN 0.625 nan 8.380 nan 0.000 0.427 167 L N 1.318 122.582 121.223 0.068 0.000 2.046 167 L HA -0.124 4.216 4.340 0.000 0.000 0.208 167 L C 2.527 179.391 176.870 -0.011 0.000 1.077 167 L CA 2.488 57.346 54.840 0.030 0.000 0.747 167 L CB -1.367 40.688 42.059 -0.007 0.000 0.896 167 L HN 0.409 nan 8.230 nan 0.000 0.432 168 T N -3.784 110.751 114.554 -0.031 0.000 2.951 168 T HA -0.151 4.199 4.350 0.000 0.000 0.268 168 T C 1.891 176.533 174.700 -0.096 0.000 1.073 168 T CA 1.382 63.438 62.100 -0.073 0.000 1.134 168 T CB -0.475 68.331 68.868 -0.104 0.000 0.884 168 T HN 0.351 nan 8.240 nan 0.000 0.479 169 M N 1.269 120.836 119.600 -0.055 0.000 2.117 169 M HA 0.055 4.535 4.480 0.000 0.000 0.262 169 M C 2.967 179.100 176.300 -0.278 0.000 1.065 169 M CA 1.654 56.896 55.300 -0.097 0.000 1.114 169 M CB -0.576 32.065 32.600 0.068 0.000 1.361 169 M HN 0.471 nan 8.290 nan 0.000 0.408 170 A N 0.239 122.925 122.820 -0.223 0.000 1.908 170 A HA -0.198 4.122 4.320 0.000 0.000 0.218 170 A C 2.069 179.554 177.584 -0.164 0.000 1.181 170 A CA 1.815 53.700 52.037 -0.253 0.000 0.627 170 A CB -0.600 18.369 19.000 -0.052 0.000 0.818 170 A HN 0.500 nan 8.150 nan 0.000 0.445 171 M N -0.743 118.805 119.600 -0.086 0.000 2.388 171 M HA -0.009 4.471 4.480 0.000 0.000 0.265 171 M C 0.326 176.679 176.300 0.088 0.000 1.088 171 M CA 0.458 55.760 55.300 0.003 0.000 1.134 171 M CB -0.254 32.335 32.600 -0.018 0.000 1.384 171 M HN 0.185 nan 8.290 nan 0.000 0.447 172 T N 0.673 115.215 114.554 -0.019 0.000 2.930 172 T HA 0.205 4.555 4.350 0.000 0.000 0.306 172 T C 1.056 175.735 174.700 -0.035 0.000 1.045 172 T CA 0.046 62.110 62.100 -0.060 0.000 1.134 172 T CB 1.543 70.323 68.868 -0.146 0.000 0.961 172 T HN 0.309 nan 8.240 nan 0.000 0.545 173 A N 3.200 126.016 122.820 -0.006 0.000 1.903 173 A HA 0.135 4.455 4.320 0.000 0.000 0.213 173 A C 1.205 178.789 177.584 0.001 0.000 1.185 173 A CA 0.686 52.705 52.037 -0.030 0.000 0.628 173 A CB -0.063 18.891 19.000 -0.077 0.000 0.830 173 A HN 0.676 nan 8.150 nan 0.000 0.446 174 K N 1.368 121.829 120.400 0.101 0.000 2.316 174 K HA 0.071 4.391 4.320 0.000 0.000 0.289 174 K C 0.785 177.484 176.600 0.165 0.000 1.070 174 K CA -0.126 56.240 56.287 0.132 0.000 0.928 174 K CB 0.248 32.882 32.500 0.224 0.000 1.039 174 K HN 0.473 nan 8.250 nan 0.000 0.480 175 N N 3.005 121.744 118.700 0.065 0.000 2.120 175 N HA -0.201 4.539 4.740 0.000 0.000 0.188 175 N C -0.051 175.496 175.510 0.062 0.000 1.024 175 N CA 1.201 54.298 53.050 0.078 0.000 0.852 175 N CB 0.289 38.818 38.487 0.071 0.000 1.003 175 N HN 0.546 nan 8.380 nan 0.000 0.424 176 Q N 0.866 120.641 119.800 -0.042 0.000 2.314 176 Q HA 0.305 4.645 4.340 0.000 0.000 0.259 176 Q C -2.154 173.625 176.000 -0.369 0.000 0.951 176 Q CA -1.944 53.769 55.803 -0.149 0.000 0.909 176 Q CB 1.885 30.537 28.738 -0.144 0.000 1.236 176 Q HN 0.149 nan 8.270 nan 0.000 0.444 177 P HA 0.045 nan 4.420 nan 0.000 0.268 177 P C -0.180 177.137 177.300 0.028 0.000 1.329 177 P CA 0.325 63.307 63.100 -0.197 0.000 0.899 177 P CB 0.183 31.788 31.700 -0.158 0.000 1.378 178 Y N 1.134 121.559 120.300 0.207 0.000 2.293 178 Y HA -0.029 4.521 4.550 0.000 0.000 0.291 178 Y C 2.373 178.518 175.900 0.408 0.000 1.137 178 Y CA 0.920 59.194 58.100 0.289 0.000 1.202 178 Y CB -0.286 38.328 38.460 0.257 0.000 0.990 178 Y HN -0.051 nan 8.280 nan 0.000 0.537 179 K N -1.775 118.889 120.400 0.440 0.000 2.387 179 K HA 0.012 4.332 4.320 0.000 0.000 0.197 179 K C 0.357 177.130 176.600 0.289 0.000 1.127 179 K CA -0.132 56.409 56.287 0.424 0.000 0.950 179 K CB 0.115 32.680 32.500 0.108 0.000 1.017 179 K HN 0.108 nan 8.250 nan 0.000 0.519 180 H N 0.974 120.016 119.070 -0.047 0.000 3.157 180 H HA -0.080 4.477 4.556 0.000 0.000 0.299 180 H C 0.882 175.874 175.328 -0.560 0.000 0.961 180 H CA 1.995 57.919 56.048 -0.208 0.000 1.428 180 H CB 0.292 29.942 29.762 -0.187 0.000 1.459 180 H HN 0.631 nan 8.280 nan 0.000 0.566 181 G N 4.818 113.236 108.800 -0.636 0.000 2.162 181 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 181 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 181 G C 0.335 175.029 174.900 -0.345 0.000 0.976 181 G CA 0.427 45.219 45.100 -0.512 0.000 0.655 181 G HN 0.571 nan 8.290 nan 0.000 0.533 182 F N 1.402 121.362 119.950 0.016 0.000 2.678 182 F HA 0.468 4.995 4.527 0.000 0.000 0.305 182 F C 1.853 177.441 175.800 -0.354 0.000 1.090 182 F CA -0.573 57.411 58.000 -0.026 0.000 1.272 182 F CB 0.019 39.116 39.000 0.162 0.000 1.060 182 F HN 0.323 nan 8.300 nan 0.000 0.576 183 G N 0.739 109.230 108.800 -0.516 0.000 2.543 183 G HA2 0.487 4.447 3.960 0.000 0.000 0.290 183 G HA3 0.487 4.447 3.960 0.000 0.000 0.290 183 G C -2.007 172.585 174.900 -0.514 0.000 1.310 183 G CA -0.856 43.539 45.100 -1.175 0.000 1.025 183 G HN -0.069 nan 8.290 nan 0.000 0.502 184 P HA 0.453 nan 4.420 nan 0.000 0.274 184 P C -1.427 175.551 177.300 -0.538 0.000 1.246 184 P CA -0.288 62.539 63.100 -0.455 0.000 0.795 184 P CB 0.845 32.441 31.700 -0.173 0.000 1.006 185 F N -0.539 119.409 119.950 -0.003 0.000 2.480 185 F HA 0.494 5.022 4.527 0.000 0.000 0.329 185 F C 0.823 176.609 175.800 -0.023 0.000 1.091 185 F CA -1.017 56.981 58.000 -0.004 0.000 0.972 185 F CB 1.101 40.099 39.000 -0.002 0.000 1.150 185 F HN 0.362 nan 8.300 nan 0.000 0.467 186 A N 3.339 126.261 122.820 0.170 0.000 2.608 186 A HA 0.084 4.404 4.320 0.000 0.000 0.246 186 A C 0.348 177.961 177.584 0.048 0.000 0.998 186 A CA 0.105 52.189 52.037 0.078 0.000 0.796 186 A CB -0.668 18.369 19.000 0.062 0.000 0.895 186 A HN 0.800 nan 8.150 nan 0.000 0.508 187 N N 1.144 119.849 118.700 0.008 0.000 2.643 187 N HA 0.316 5.056 4.740 0.000 0.000 0.305 187 N C -0.220 175.250 175.510 -0.066 0.000 1.283 187 N CA -0.214 52.811 53.050 -0.042 0.000 0.946 187 N CB 0.157 38.624 38.487 -0.033 0.000 1.149 187 N HN 0.569 nan 8.380 nan 0.000 0.600 188 E N -1.828 118.296 120.200 -0.127 0.000 2.476 188 E HA -0.115 4.235 4.350 0.000 0.000 0.251 188 E C -0.992 175.531 176.600 -0.129 0.000 1.130 188 E CA 0.361 56.713 56.400 -0.079 0.000 0.736 188 E CB -2.177 27.586 29.700 0.105 0.000 1.298 188 E HN 0.433 nan 8.360 nan 0.000 0.400 189 V N 0.943 120.651 119.914 -0.343 0.000 2.398 189 V HA 0.479 4.599 4.120 0.000 0.000 0.286 189 V C -0.192 175.620 176.094 -0.470 0.000 1.026 189 V CA -0.497 61.661 62.300 -0.237 0.000 0.868 189 V CB 1.012 32.745 31.823 -0.150 0.000 0.982 189 V HN 0.124 nan 8.190 nan 0.000 0.443 190 Y N 3.395 123.658 120.300 -0.062 0.000 2.425 190 Y HA 0.656 5.207 4.550 0.000 0.000 0.344 190 Y C 0.144 175.962 175.900 -0.138 0.000 0.969 190 Y CA -0.707 57.342 58.100 -0.085 0.000 1.052 190 Y CB 1.986 40.396 38.460 -0.083 0.000 1.215 190 Y HN 0.498 nan 8.280 nan 0.000 0.451 191 R N 2.607 123.105 120.500 -0.004 0.000 2.514 191 R HA 0.828 5.168 4.340 0.000 0.000 0.301 191 R C -1.396 174.829 176.300 -0.125 0.000 0.962 191 R CA -0.775 55.266 56.100 -0.098 0.000 0.882 191 R CB 1.305 31.564 30.300 -0.069 0.000 1.143 191 R HN 0.618 nan 8.270 nan 0.000 0.452 192 V N 0.917 120.686 119.914 -0.243 0.000 3.102 192 V HA 0.739 4.859 4.120 0.000 0.000 0.312 192 V C -2.713 173.367 176.094 -0.024 0.000 1.135 192 V CA -2.764 59.427 62.300 -0.183 0.000 1.022 192 V CB 1.879 33.536 31.823 -0.276 0.000 1.056 192 V HN 0.695 nan 8.190 nan 0.000 0.436 193 P HA 0.307 nan 4.420 nan 0.000 0.272 193 P C -0.264 177.312 177.300 0.460 0.000 1.230 193 P CA 0.347 63.570 63.100 0.206 0.000 0.788 193 P CB 0.814 32.609 31.700 0.159 0.000 0.949 194 T N -0.120 114.670 114.554 0.393 0.000 2.892 194 T HA 0.396 4.746 4.350 0.000 0.000 0.280 194 T C -0.310 174.308 174.700 -0.136 0.000 1.004 194 T CA -0.521 61.716 62.100 0.227 0.000 0.950 194 T CB 0.362 69.385 68.868 0.258 0.000 1.309 194 T HN 0.294 nan 8.240 nan 0.000 0.592 195 S N 0.991 116.319 115.700 -0.619 0.000 2.433 195 S HA 0.534 5.004 4.470 0.000 0.000 0.310 195 S C -1.701 172.862 174.600 -0.062 0.000 1.097 195 S CA -0.532 57.400 58.200 -0.446 0.000 1.103 195 S CB 0.286 62.998 63.200 -0.814 0.000 0.992 195 S HN 0.593 nan 8.310 nan 0.000 0.469 196 Y N 7.394 127.650 120.300 -0.075 0.000 2.520 196 Y HA 0.404 4.954 4.550 0.000 0.000 0.339 196 Y C -2.735 173.188 175.900 0.039 0.000 1.113 196 Y CA -2.403 55.690 58.100 -0.011 0.000 1.255 196 Y CB 0.790 39.236 38.460 -0.024 0.000 1.099 196 Y HN 0.427 nan 8.280 nan 0.000 0.628 197 P HA -0.240 nan 4.420 nan 0.000 0.216 197 P C 1.772 179.153 177.300 0.135 0.000 1.157 197 P CA 1.648 64.844 63.100 0.159 0.000 0.880 197 P CB -0.028 31.763 31.700 0.152 0.000 0.791 198 F N 0.462 120.461 119.950 0.081 0.000 2.115 198 F HA -0.239 4.288 4.527 0.000 0.000 0.300 198 F C 2.055 177.750 175.800 -0.175 0.000 1.092 198 F CA 1.783 59.779 58.000 -0.006 0.000 1.245 198 F CB -0.281 38.782 39.000 0.106 0.000 0.995 198 F HN -0.191 nan 8.300 nan 0.000 0.481 199 R N -0.725 119.516 120.500 -0.433 0.000 2.254 199 R HA 0.028 4.368 4.340 0.000 0.000 0.193 199 R C 1.337 177.450 176.300 -0.311 0.000 0.929 199 R CA 0.951 56.718 56.100 -0.555 0.000 1.038 199 R CB -0.120 29.676 30.300 -0.841 0.000 1.009 199 R HN 0.413 nan 8.270 nan 0.000 0.512 200 D N -1.245 119.047 120.400 -0.180 0.000 2.379 200 D HA 0.069 4.709 4.640 0.000 0.000 0.208 200 D C 1.153 177.420 176.300 -0.055 0.000 1.065 200 D CA 0.698 54.654 54.000 -0.073 0.000 0.848 200 D CB 0.345 41.152 40.800 0.011 0.000 0.949 200 D HN 0.143 nan 8.370 nan 0.000 0.509 201 G N 0.238 108.998 108.800 -0.067 0.000 2.168 201 G HA2 -0.324 3.636 3.960 0.000 0.000 0.263 201 G HA3 -0.324 3.636 3.960 0.000 0.000 0.263 201 G C 0.027 174.925 174.900 -0.002 0.000 0.977 201 G CA 0.496 45.570 45.100 -0.044 0.000 0.659 201 G HN 0.587 nan 8.290 nan 0.000 0.533 202 E N 0.756 120.968 120.200 0.020 0.000 2.102 202 E HA 0.597 4.947 4.350 0.000 0.000 0.263 202 E C 1.359 177.992 176.600 0.055 0.000 0.894 202 E CA 0.154 56.578 56.400 0.040 0.000 0.746 202 E CB 0.623 30.354 29.700 0.053 0.000 1.129 202 E HN 0.286 nan 8.360 nan 0.000 0.416 203 T N 0.405 114.991 114.554 0.054 0.000 3.067 203 T HA 0.040 4.390 4.350 0.000 0.000 0.257 203 T C 0.590 175.330 174.700 0.067 0.000 1.105 203 T CA -0.118 62.018 62.100 0.061 0.000 1.104 203 T CB -0.001 68.899 68.868 0.054 0.000 0.925 203 T HN 0.289 nan 8.240 nan 0.000 0.498 204 D N 1.813 122.255 120.400 0.069 0.000 2.374 204 D HA 0.341 4.981 4.640 0.000 0.000 0.240 204 D C 1.492 177.861 176.300 0.116 0.000 1.229 204 D CA -0.172 53.876 54.000 0.080 0.000 0.895 204 D CB 0.759 41.600 40.800 0.069 0.000 1.046 204 D HN 0.218 nan 8.370 nan 0.000 0.498 205 G N 3.204 112.086 108.800 0.136 0.000 2.450 205 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 205 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 205 G C 1.416 176.470 174.900 0.256 0.000 1.130 205 G CA 0.894 46.130 45.100 0.227 0.000 0.760 205 G HN 0.592 nan 8.290 nan 0.000 0.557 206 A N 0.979 123.889 122.820 0.149 0.000 1.933 206 A HA 0.303 4.624 4.320 0.000 0.000 0.218 206 A C 2.772 180.425 177.584 0.114 0.000 1.175 206 A CA 2.176 54.274 52.037 0.103 0.000 0.628 206 A CB -0.609 18.429 19.000 0.064 0.000 0.814 206 A HN 0.724 nan 8.150 nan 0.000 0.444 207 A N -0.273 122.622 122.820 0.125 0.000 1.898 207 A HA 0.292 4.612 4.320 0.000 0.000 0.214 207 A C 2.485 180.181 177.584 0.186 0.000 1.183 207 A CA 1.650 53.761 52.037 0.124 0.000 0.622 207 A CB -0.986 18.069 19.000 0.092 0.000 0.824 207 A HN 1.022 nan 8.150 nan 0.000 0.444 208 A N 0.158 123.123 122.820 0.242 0.000 1.948 208 A HA 0.061 4.382 4.320 0.000 0.000 0.220 208 A C 2.474 180.346 177.584 0.481 0.000 1.177 208 A CA 2.292 54.537 52.037 0.346 0.000 0.636 208 A CB -0.985 18.189 19.000 0.291 0.000 0.815 208 A HN 1.040 nan 8.150 nan 0.000 0.449 209 A N -0.190 122.866 122.820 0.392 0.000 1.877 209 A HA 0.166 4.486 4.320 0.000 0.000 0.216 209 A C 2.536 180.141 177.584 0.034 0.000 1.186 209 A CA 2.111 54.174 52.037 0.043 0.000 0.620 209 A CB -1.144 17.745 19.000 -0.185 0.000 0.822 209 A HN 1.183 nan 8.150 nan 0.000 0.443 210 A N -0.852 122.018 122.820 0.082 0.000 1.948 210 A HA -0.266 4.054 4.320 0.000 0.000 0.220 210 A C 2.071 179.727 177.584 0.119 0.000 1.177 210 A CA 2.433 54.516 52.037 0.077 0.000 0.636 210 A CB -0.834 18.219 19.000 0.088 0.000 0.815 210 A HN 0.786 nan 8.150 nan 0.000 0.449 211 H N -0.200 118.908 119.070 0.063 0.000 2.333 211 H HA 0.195 4.752 4.556 0.000 0.000 0.302 211 H C 2.196 177.550 175.328 0.044 0.000 1.075 211 H CA 1.634 57.718 56.048 0.060 0.000 1.348 211 H CB -0.577 29.238 29.762 0.088 0.000 1.393 211 H HN 0.340 nan 8.280 nan 0.000 0.509 212 A N 1.037 123.804 122.820 -0.089 0.000 1.883 212 A HA -0.127 4.193 4.320 0.000 0.000 0.217 212 A C 2.654 180.101 177.584 -0.229 0.000 1.186 212 A CA 1.773 53.725 52.037 -0.141 0.000 0.624 212 A CB -1.062 18.027 19.000 0.148 0.000 0.822 212 A HN 0.469 nan 8.150 nan 0.000 0.444 213 L N -0.814 120.262 121.223 -0.246 0.000 2.093 213 L HA -0.178 4.162 4.340 0.000 0.000 0.208 213 L C 2.402 179.122 176.870 -0.250 0.000 1.085 213 L CA 1.623 56.203 54.840 -0.434 0.000 0.755 213 L CB -0.603 41.199 42.059 -0.428 0.000 0.904 213 L HN 0.441 nan 8.230 nan 0.000 0.435 214 D N 0.422 120.766 120.400 -0.093 0.000 2.117 214 D HA -0.180 4.461 4.640 0.000 0.000 0.197 214 D C 2.315 178.589 176.300 -0.043 0.000 0.987 214 D CA 1.218 55.212 54.000 -0.010 0.000 0.829 214 D CB -0.004 40.837 40.800 0.069 0.000 0.961 214 D HN 0.162 nan 8.370 nan 0.000 0.460 215 L N 0.066 121.230 121.223 -0.098 0.000 2.042 215 L HA -0.180 4.161 4.340 0.000 0.000 0.210 215 L C 2.586 179.370 176.870 -0.142 0.000 1.076 215 L CA 0.870 55.641 54.840 -0.116 0.000 0.749 215 L CB -0.387 41.563 42.059 -0.182 0.000 0.893 215 L HN 0.184 nan 8.230 nan 0.000 0.432 216 I N -0.371 120.069 120.570 -0.217 0.000 2.142 216 I HA -0.287 3.883 4.170 0.000 0.000 0.240 216 I C 2.246 178.302 176.117 -0.102 0.000 1.078 216 I CA 1.110 62.263 61.300 -0.245 0.000 1.343 216 I CB -0.512 37.200 38.000 -0.481 0.000 1.046 216 I HN 0.329 nan 8.210 nan 0.000 0.405 217 N N 1.004 119.692 118.700 -0.018 0.000 2.094 217 N HA -0.185 4.555 4.740 0.000 0.000 0.191 217 N C 1.793 177.323 175.510 0.032 0.000 1.023 217 N CA 1.336 54.449 53.050 0.105 0.000 0.857 217 N CB -0.233 38.342 38.487 0.146 0.000 1.013 217 N HN 0.290 nan 8.380 nan 0.000 0.426 218 K N 0.815 121.212 120.400 -0.005 0.000 2.166 218 K HA 0.110 4.431 4.320 0.000 0.000 0.201 218 K C 1.897 178.474 176.600 -0.038 0.000 1.052 218 K CA 0.732 57.014 56.287 -0.009 0.000 0.969 218 K CB 0.036 32.537 32.500 0.001 0.000 0.761 218 K HN 0.374 nan 8.250 nan 0.000 0.459 219 Q N -0.140 119.614 119.800 -0.077 0.000 2.349 219 Q HA 0.054 4.394 4.340 0.000 0.000 0.209 219 Q C 1.851 177.707 176.000 -0.239 0.000 0.920 219 Q CA 0.479 56.214 55.803 -0.113 0.000 0.901 219 Q CB 0.721 29.404 28.738 -0.091 0.000 1.021 219 Q HN -0.017 nan 8.270 nan 0.000 0.519 220 V N -1.119 118.631 119.914 -0.274 0.000 2.908 220 V HA 0.282 4.402 4.120 0.000 0.000 0.240 220 V C 0.710 176.697 176.094 -0.178 0.000 1.117 220 V CA 0.605 62.665 62.300 -0.400 0.000 1.133 220 V CB 0.453 32.009 31.823 -0.444 0.000 0.857 220 V HN 0.398 nan 8.190 nan 0.000 0.478 221 G N 0.310 109.072 108.800 -0.063 0.000 3.322 221 G HA2 0.165 4.126 3.960 0.000 0.000 0.686 221 G HA3 0.165 4.126 3.960 0.000 0.000 0.686 221 G C 0.463 175.412 174.900 0.081 0.000 1.015 221 G CA -0.020 45.086 45.100 0.010 0.000 0.826 221 G HN 0.741 nan 8.290 nan 0.000 0.538 222 A N 2.041 124.951 122.820 0.150 0.000 1.972 222 A HA 0.076 4.396 4.320 0.000 0.000 0.219 222 A C 2.079 179.679 177.584 0.027 0.000 1.169 222 A CA 2.335 54.488 52.037 0.193 0.000 0.635 222 A CB -0.345 18.681 19.000 0.044 0.000 0.810 222 A HN 1.568 nan 8.150 nan 0.000 0.446 223 D N -0.674 119.721 120.400 -0.009 0.000 2.378 223 D HA -0.087 4.553 4.640 0.000 0.000 0.227 223 D C 0.975 177.274 176.300 -0.002 0.000 1.012 223 D CA 0.893 54.876 54.000 -0.028 0.000 0.905 223 D CB -0.329 40.450 40.800 -0.036 0.000 0.895 223 D HN 0.373 nan 8.370 nan 0.000 0.532 224 N N -0.113 118.601 118.700 0.022 0.000 2.282 224 N HA 0.047 4.787 4.740 0.000 0.000 0.185 224 N C -0.271 175.274 175.510 0.060 0.000 1.099 224 N CA 0.042 53.108 53.050 0.027 0.000 0.878 224 N CB 1.029 39.517 38.487 0.002 0.000 0.993 224 N HN 0.114 nan 8.380 nan 0.000 0.481 225 V N 1.985 121.961 119.914 0.105 0.000 2.427 225 V HA 0.195 4.315 4.120 0.000 0.000 0.268 225 V C 1.332 177.510 176.094 0.140 0.000 1.046 225 V CA -0.214 62.179 62.300 0.156 0.000 0.970 225 V CB 0.844 32.847 31.823 0.299 0.000 1.001 225 V HN 0.162 nan 8.190 nan 0.000 0.476 226 A N 4.684 127.578 122.820 0.122 0.000 1.874 226 A HA 0.579 4.900 4.320 0.000 0.000 0.214 226 A C 1.131 178.801 177.584 0.143 0.000 1.189 226 A CA 1.156 53.263 52.037 0.117 0.000 0.615 226 A CB 0.042 19.097 19.000 0.092 0.000 0.830 226 A HN 1.141 nan 8.150 nan 0.000 0.443 227 A N -1.362 121.543 122.820 0.142 0.000 2.515 227 A HA 0.596 4.916 4.320 0.000 0.000 0.298 227 A C -1.259 176.430 177.584 0.175 0.000 1.059 227 A CA -0.367 51.761 52.037 0.151 0.000 0.698 227 A CB 1.481 20.534 19.000 0.089 0.000 1.289 227 A HN 0.428 nan 8.150 nan 0.000 0.404 228 V N 2.096 122.162 119.914 0.253 0.000 2.357 228 V HA 0.505 4.626 4.120 0.000 0.000 0.284 228 V C -0.564 175.724 176.094 0.322 0.000 1.018 228 V CA -0.434 62.052 62.300 0.310 0.000 0.841 228 V CB 1.331 33.393 31.823 0.398 0.000 0.991 228 V HN 0.665 nan 8.190 nan 0.000 0.437 229 V N 6.910 126.980 119.914 0.260 0.000 2.409 229 V HA 0.615 4.735 4.120 0.000 0.000 0.291 229 V C -0.361 175.920 176.094 0.313 0.000 1.020 229 V CA -0.480 61.891 62.300 0.118 0.000 0.848 229 V CB 1.800 33.562 31.823 -0.101 0.000 0.990 229 V HN 0.765 nan 8.190 nan 0.000 0.430 230 I N 2.887 123.572 120.570 0.191 0.000 2.752 230 I HA 0.489 4.659 4.170 0.000 0.000 0.295 230 I C -0.383 175.770 176.117 0.061 0.000 1.219 230 I CA -0.492 60.931 61.300 0.204 0.000 1.030 230 I CB 2.723 40.728 38.000 0.008 0.000 1.259 230 I HN 0.662 nan 8.210 nan 0.000 0.423 231 E N 7.654 127.884 120.200 0.050 0.000 2.316 231 E HA 0.167 4.518 4.350 0.000 0.000 0.275 231 E C -1.954 174.511 176.600 -0.224 0.000 1.029 231 E CA -1.337 55.014 56.400 -0.082 0.000 0.871 231 E CB 0.715 30.363 29.700 -0.087 0.000 1.022 231 E HN 0.393 nan 8.360 nan 0.000 0.418 232 P HA -0.108 nan 4.420 nan 0.000 0.218 232 P C -0.329 176.853 177.300 -0.196 0.000 1.149 232 P CA 0.873 63.900 63.100 -0.123 0.000 0.817 232 P CB 0.376 32.045 31.700 -0.052 0.000 0.785 233 V N 0.285 120.056 119.914 -0.240 0.000 2.483 233 V HA 0.171 4.291 4.120 0.000 0.000 0.297 233 V C -0.165 175.767 176.094 -0.269 0.000 1.027 233 V CA -0.955 61.181 62.300 -0.274 0.000 0.855 233 V CB 1.106 32.766 31.823 -0.271 0.000 0.995 233 V HN 0.093 nan 8.190 nan 0.000 0.424 234 H N 3.890 122.905 119.070 -0.091 0.000 3.082 234 H HA 0.135 4.691 4.556 0.000 0.000 0.275 234 H C 1.089 176.412 175.328 -0.009 0.000 1.032 234 H CA 0.781 56.801 56.048 -0.046 0.000 1.477 234 H CB 1.234 30.976 29.762 -0.033 0.000 1.520 234 H HN 0.840 nan 8.280 nan 0.000 0.521 235 G N 3.444 112.306 108.800 0.103 0.000 2.607 235 G HA2 -0.165 3.796 3.960 0.000 0.000 0.215 235 G HA3 -0.165 3.796 3.960 0.000 0.000 0.215 235 G C 1.323 176.369 174.900 0.245 0.000 1.275 235 G CA -0.075 45.124 45.100 0.164 0.000 0.842 235 G HN 0.452 nan 8.290 nan 0.000 0.555 236 E N 1.012 121.259 120.200 0.078 0.000 2.209 236 E HA -0.079 4.271 4.350 0.000 0.000 0.196 236 E C 2.502 179.123 176.600 0.034 0.000 0.993 236 E CA 0.948 57.321 56.400 -0.045 0.000 0.819 236 E CB -0.728 28.727 29.700 -0.409 0.000 0.745 236 E HN 0.378 nan 8.360 nan 0.000 0.477 237 G N -0.144 108.709 108.800 0.089 0.000 2.848 237 G HA2 0.156 4.116 3.960 0.000 0.000 0.208 237 G HA3 0.156 4.116 3.960 0.000 0.000 0.208 237 G C 0.937 175.853 174.900 0.027 0.000 1.152 237 G CA 0.474 45.629 45.100 0.091 0.000 0.789 237 G HN 0.405 nan 8.290 nan 0.000 0.531 238 G N -1.017 107.813 108.800 0.049 0.000 2.174 238 G HA2 -0.076 3.885 3.960 0.000 0.000 0.140 238 G HA3 -0.076 3.885 3.960 0.000 0.000 0.140 238 G C 0.327 175.266 174.900 0.065 0.000 1.031 238 G CA -0.294 44.794 45.100 -0.021 0.000 0.728 238 G HN 0.526 nan 8.290 nan 0.000 0.496 239 F N -1.143 118.742 119.950 -0.109 0.000 2.969 239 F HA -0.193 4.334 4.527 0.000 0.000 0.273 239 F C 0.965 176.675 175.800 -0.151 0.000 0.986 239 F CA 0.194 58.130 58.000 -0.106 0.000 0.926 239 F CB -1.960 36.981 39.000 -0.098 0.000 0.887 239 F HN 0.251 nan 8.300 nan 0.000 0.816 240 V N 1.401 121.292 119.914 -0.038 0.000 2.427 240 V HA 0.268 4.388 4.120 0.000 0.000 0.268 240 V C 0.517 176.551 176.094 -0.100 0.000 1.046 240 V CA -0.641 61.532 62.300 -0.212 0.000 0.970 240 V CB 1.420 32.944 31.823 -0.499 0.000 1.001 240 V HN 0.072 nan 8.190 nan 0.000 0.476 241 V N 8.542 128.405 119.914 -0.086 0.000 2.333 241 V HA 0.302 4.423 4.120 0.000 0.000 0.274 241 V C -1.997 174.071 176.094 -0.044 0.000 1.028 241 V CA -1.800 60.459 62.300 -0.069 0.000 0.851 241 V CB 1.194 32.993 31.823 -0.041 0.000 1.000 241 V HN 0.757 nan 8.190 nan 0.000 0.456 242 P HA 0.236 nan 4.420 nan 0.000 0.269 242 P C -0.142 177.157 177.300 -0.001 0.000 1.215 242 P CA -0.048 62.987 63.100 -0.110 0.000 0.780 242 P CB 0.561 32.178 31.700 -0.138 0.000 0.898 243 A N 3.974 126.796 122.820 0.004 0.000 2.386 243 A HA 0.384 4.704 4.320 0.000 0.000 0.248 243 A C -2.097 175.555 177.584 0.113 0.000 1.082 243 A CA -1.284 50.795 52.037 0.069 0.000 0.789 243 A CB -1.346 17.696 19.000 0.070 0.000 1.025 243 A HN 0.416 nan 8.150 nan 0.000 0.490 244 P HA 0.188 nan 4.420 nan 0.000 0.260 244 P C 0.984 178.345 177.300 0.102 0.000 1.172 244 P CA 2.126 65.279 63.100 0.088 0.000 0.760 244 P CB 0.424 32.158 31.700 0.057 0.000 0.773 245 G N 2.504 111.365 108.800 0.101 0.000 2.213 245 G HA2 -0.340 3.621 3.960 0.000 0.000 0.226 245 G HA3 -0.340 3.621 3.960 0.000 0.000 0.226 245 G C 0.727 175.696 174.900 0.115 0.000 0.992 245 G CA 0.077 45.228 45.100 0.085 0.000 0.632 245 G HN 0.487 nan 8.290 nan 0.000 0.511 246 F N 1.325 121.283 119.950 0.014 0.000 2.113 246 F HA 0.280 4.807 4.527 0.000 0.000 0.297 246 F C 2.493 178.280 175.800 -0.022 0.000 1.103 246 F CA 2.161 60.164 58.000 0.006 0.000 1.248 246 F CB -0.238 38.771 39.000 0.015 0.000 0.999 246 F HN 0.175 nan 8.300 nan 0.000 0.475 247 L N -0.335 120.956 121.223 0.113 0.000 2.056 247 L HA -0.091 4.249 4.340 0.000 0.000 0.207 247 L C 2.784 179.584 176.870 -0.116 0.000 1.078 247 L CA 1.301 56.163 54.840 0.036 0.000 0.749 247 L CB -1.547 40.627 42.059 0.191 0.000 0.901 247 L HN 0.309 nan 8.230 nan 0.000 0.433 248 G N -0.429 108.342 108.800 -0.050 0.000 2.432 248 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 248 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 248 G C 1.724 176.538 174.900 -0.145 0.000 1.135 248 G CA 0.818 45.872 45.100 -0.077 0.000 0.767 248 G HN 0.469 nan 8.290 nan 0.000 0.550 249 A N 0.441 123.163 122.820 -0.163 0.000 1.968 249 A HA 0.218 4.538 4.320 0.000 0.000 0.217 249 A C 2.389 179.832 177.584 -0.236 0.000 1.169 249 A CA 0.863 52.804 52.037 -0.160 0.000 0.638 249 A CB -0.254 18.667 19.000 -0.133 0.000 0.812 249 A HN 0.345 nan 8.150 nan 0.000 0.446 250 L N -0.650 120.318 121.223 -0.425 0.000 2.046 250 L HA -0.247 4.093 4.340 0.000 0.000 0.208 250 L C 2.892 179.386 176.870 -0.628 0.000 1.077 250 L CA 1.866 56.396 54.840 -0.516 0.000 0.747 250 L CB -0.703 40.972 42.059 -0.640 0.000 0.896 250 L HN 0.606 nan 8.230 nan 0.000 0.432 251 Q N 1.167 120.458 119.800 -0.848 0.000 2.061 251 Q HA -0.300 4.041 4.340 0.000 0.000 0.204 251 Q C 2.229 178.108 176.000 -0.202 0.000 0.984 251 Q CA 2.232 57.669 55.803 -0.610 0.000 0.846 251 Q CB 0.017 28.578 28.738 -0.296 0.000 0.902 251 Q HN 0.334 nan 8.270 nan 0.000 0.421 252 K N -0.196 120.125 120.400 -0.131 0.000 2.032 252 K HA -0.211 4.110 4.320 0.000 0.000 0.209 252 K C 1.706 178.306 176.600 0.000 0.000 1.048 252 K CA 1.771 58.029 56.287 -0.049 0.000 0.927 252 K CB -0.700 31.782 32.500 -0.030 0.000 0.712 252 K HN 0.416 nan 8.250 nan 0.000 0.441 253 W N 0.621 121.828 121.300 -0.155 0.000 2.342 253 W HA -0.262 4.399 4.660 0.000 0.000 0.297 253 W C 1.791 178.259 176.519 -0.086 0.000 1.213 253 W CA 1.469 58.747 57.345 -0.111 0.000 1.251 253 W CB -0.365 29.024 29.460 -0.118 0.000 1.136 253 W HN 0.181 nan 8.180 nan 0.000 0.526 254 C N -0.341 119.075 119.300 0.193 0.000 2.462 254 C HA -0.176 4.284 4.460 0.000 0.000 0.278 254 C C 2.659 177.608 174.990 -0.068 0.000 1.253 254 C CA 1.904 60.986 59.018 0.108 0.000 1.713 254 C CB -1.320 26.543 27.740 0.205 0.000 2.049 254 C HN 0.375 nan 8.230 nan 0.000 0.477 255 T N 0.904 115.428 114.554 -0.050 0.000 2.684 255 T HA -0.189 4.161 4.350 0.000 0.000 0.267 255 T C 1.215 175.839 174.700 -0.126 0.000 1.036 255 T CA 1.917 63.977 62.100 -0.066 0.000 1.148 255 T CB -0.488 68.350 68.868 -0.050 0.000 0.863 255 T HN 0.490 nan 8.240 nan 0.000 0.436 256 D N 0.987 121.279 120.400 -0.180 0.000 2.218 256 D HA -0.026 4.614 4.640 0.000 0.000 0.204 256 D C 1.686 177.795 176.300 -0.318 0.000 0.976 256 D CA 0.789 54.654 54.000 -0.224 0.000 0.853 256 D CB -0.190 40.474 40.800 -0.228 0.000 0.939 256 D HN 0.373 nan 8.370 nan 0.000 0.481 257 N N -0.953 117.465 118.700 -0.470 0.000 2.184 257 N HA 0.128 4.868 4.740 0.000 0.000 0.206 257 N C 0.965 176.281 175.510 -0.324 0.000 1.151 257 N CA 0.561 53.286 53.050 -0.542 0.000 0.878 257 N CB 1.780 39.594 38.487 -1.120 0.000 1.014 257 N HN 0.131 nan 8.380 nan 0.000 0.512 258 G N 0.945 109.629 108.800 -0.194 0.000 2.143 258 G HA2 -0.253 3.708 3.960 0.000 0.000 0.248 258 G HA3 -0.253 3.708 3.960 0.000 0.000 0.248 258 G C 0.181 175.086 174.900 0.008 0.000 0.991 258 G CA 0.354 45.416 45.100 -0.064 0.000 0.689 258 G HN 0.563 nan 8.290 nan 0.000 0.522 259 A N -0.707 122.114 122.820 0.001 0.000 2.279 259 A HA 0.810 5.130 4.320 0.000 0.000 0.303 259 A C 0.345 178.033 177.584 0.174 0.000 1.108 259 A CA -0.113 52.003 52.037 0.132 0.000 0.830 259 A CB 1.511 20.666 19.000 0.259 0.000 1.106 259 A HN 1.118 nan 8.150 nan 0.000 0.493 260 V N 2.122 122.152 119.914 0.193 0.000 2.385 260 V HA 0.206 4.326 4.120 0.000 0.000 0.269 260 V C -0.386 175.853 176.094 0.241 0.000 1.043 260 V CA -0.189 62.212 62.300 0.168 0.000 0.906 260 V CB 0.497 32.385 31.823 0.109 0.000 0.995 260 V HN 0.685 nan 8.190 nan 0.000 0.467 261 F N 6.569 126.559 119.950 0.067 0.000 2.444 261 F HA 0.465 4.992 4.527 0.000 0.000 0.360 261 F C 0.040 175.864 175.800 0.039 0.000 1.106 261 F CA -0.520 57.523 58.000 0.072 0.000 1.170 261 F CB 0.897 39.936 39.000 0.066 0.000 1.113 261 F HN 0.247 nan 8.300 nan 0.000 0.521 262 V N 6.780 126.519 119.914 -0.291 0.000 2.334 262 V HA 0.582 4.702 4.120 0.000 0.000 0.281 262 V C 0.078 175.851 176.094 -0.536 0.000 1.016 262 V CA -0.925 61.176 62.300 -0.332 0.000 0.832 262 V CB 0.872 32.612 31.823 -0.139 0.000 0.999 262 V HN 0.956 nan 8.190 nan 0.000 0.439 263 A N 3.228 125.724 122.820 -0.541 0.000 2.269 263 A HA 0.462 4.782 4.320 0.000 0.000 0.302 263 A C 0.016 177.489 177.584 -0.185 0.000 1.266 263 A CA -0.314 51.486 52.037 -0.395 0.000 0.894 263 A CB 0.225 19.018 19.000 -0.345 0.000 1.147 263 A HN 0.779 nan 8.150 nan 0.000 0.537 264 D N 2.791 123.139 120.400 -0.087 0.000 2.422 264 D HA 0.103 4.743 4.640 0.000 0.000 0.227 264 D C 0.144 176.449 176.300 0.008 0.000 1.190 264 D CA 0.161 54.166 54.000 0.007 0.000 0.905 264 D CB 0.444 41.331 40.800 0.146 0.000 1.034 264 D HN 0.567 nan 8.370 nan 0.000 0.507 265 E N 3.006 123.212 120.200 0.010 0.000 2.411 265 E HA 0.052 4.403 4.350 0.000 0.000 0.204 265 E C 1.449 178.106 176.600 0.095 0.000 1.059 265 E CA -0.190 56.239 56.400 0.047 0.000 1.112 265 E CB 1.007 30.755 29.700 0.080 0.000 1.168 265 E HN 0.326 nan 8.360 nan 0.000 0.445 266 V N 0.705 120.669 119.914 0.084 0.000 2.343 266 V HA -0.288 3.832 4.120 0.000 0.000 0.247 266 V C 2.364 178.513 176.094 0.092 0.000 1.051 266 V CA 2.070 64.432 62.300 0.102 0.000 1.036 266 V CB -0.140 31.739 31.823 0.093 0.000 0.654 266 V HN 0.334 nan 8.190 nan 0.000 0.451 267 Q N -0.583 119.250 119.800 0.054 0.000 2.339 267 Q HA -0.083 4.257 4.340 0.000 0.000 0.205 267 Q C 2.066 178.053 176.000 -0.022 0.000 0.925 267 Q CA 1.262 57.075 55.803 0.018 0.000 0.898 267 Q CB 0.219 28.952 28.738 -0.008 0.000 1.013 267 Q HN 0.784 nan 8.270 nan 0.000 0.504 268 T N -2.933 111.605 114.554 -0.026 0.000 3.100 268 T HA 0.247 4.598 4.350 0.000 0.000 0.253 268 T C 0.844 175.537 174.700 -0.011 0.000 1.118 268 T CA 0.127 62.190 62.100 -0.061 0.000 1.058 268 T CB 0.350 69.171 68.868 -0.077 0.000 0.953 268 T HN 0.204 nan 8.240 nan 0.000 0.515 269 G N 0.238 109.085 108.800 0.079 0.000 2.537 269 G HA2 0.463 4.423 3.960 0.000 0.000 0.273 269 G HA3 0.463 4.423 3.960 0.000 0.000 0.273 269 G C -0.559 174.354 174.900 0.022 0.000 1.189 269 G CA -1.003 44.158 45.100 0.102 0.000 0.881 269 G HN 0.291 nan 8.290 nan 0.000 0.535 270 F N -0.750 118.962 119.950 -0.396 0.000 2.803 270 F HA -0.151 4.376 4.527 0.000 0.000 0.323 270 F C 1.503 177.140 175.800 -0.272 0.000 1.033 270 F CA 1.297 59.077 58.000 -0.367 0.000 1.066 270 F CB -1.532 37.368 39.000 -0.166 0.000 1.283 270 F HN 1.732 nan 8.300 nan 0.000 0.816 271 A N -0.985 121.682 122.820 -0.255 0.000 3.601 271 A HA -0.413 3.907 4.320 0.000 0.000 0.266 271 A C 1.710 179.225 177.584 -0.116 0.000 1.077 271 A CA 1.975 53.914 52.037 -0.163 0.000 1.228 271 A CB -1.381 17.563 19.000 -0.093 0.000 1.099 271 A HN 0.755 nan 8.150 nan 0.000 0.916 272 R N 1.205 121.645 120.500 -0.100 0.000 2.117 272 R HA -0.112 4.229 4.340 0.000 0.000 0.243 272 R C 1.905 178.141 176.300 -0.108 0.000 1.143 272 R CA 3.071 59.120 56.100 -0.085 0.000 0.968 272 R CB -0.958 29.299 30.300 -0.072 0.000 0.863 272 R HN 1.124 nan 8.270 nan 0.000 0.444 273 T N -4.032 110.447 114.554 -0.126 0.000 3.145 273 T HA 0.330 4.680 4.350 0.000 0.000 0.255 273 T C 1.088 175.713 174.700 -0.124 0.000 1.039 273 T CA 0.157 62.175 62.100 -0.137 0.000 0.928 273 T CB 0.358 69.134 68.868 -0.153 0.000 1.029 273 T HN 0.421 nan 8.240 nan 0.000 0.554 274 G N 0.385 109.123 108.800 -0.104 0.000 2.157 274 G HA2 0.101 4.062 3.960 0.000 0.000 0.248 274 G HA3 0.101 4.062 3.960 0.000 0.000 0.248 274 G C 0.167 175.025 174.900 -0.069 0.000 0.979 274 G CA -0.283 44.767 45.100 -0.083 0.000 0.650 274 G HN 1.333 nan 8.290 nan 0.000 0.529 275 A N -1.481 121.288 122.820 -0.086 0.000 2.527 275 A HA 0.856 5.176 4.320 0.000 0.000 0.293 275 A C 0.873 178.355 177.584 -0.170 0.000 1.117 275 A CA 0.225 52.214 52.037 -0.079 0.000 0.723 275 A CB 0.890 19.879 19.000 -0.018 0.000 1.313 275 A HN 1.112 nan 8.150 nan 0.000 0.411 276 L N -0.086 121.002 121.223 -0.225 0.000 2.083 276 L HA 0.198 4.538 4.340 0.000 0.000 0.209 276 L C -0.406 175.915 176.870 -0.915 0.000 1.083 276 L CA 2.030 56.559 54.840 -0.518 0.000 0.752 276 L CB -0.439 41.331 42.059 -0.481 0.000 0.899 276 L HN 0.560 nan 8.230 nan 0.000 0.433 277 F N -2.350 117.519 119.950 -0.135 0.000 2.556 277 F HA 0.508 5.035 4.527 0.000 0.000 0.314 277 F C 0.971 176.724 175.800 -0.077 0.000 1.106 277 F CA -0.513 57.404 58.000 -0.137 0.000 0.911 277 F CB 1.233 40.138 39.000 -0.159 0.000 1.190 277 F HN -0.201 nan 8.300 nan 0.000 0.448 278 A N 0.690 123.566 122.820 0.092 0.000 2.015 278 A HA -0.113 4.207 4.320 0.000 0.000 0.219 278 A C 2.025 179.660 177.584 0.085 0.000 1.163 278 A CA 1.589 53.649 52.037 0.037 0.000 0.646 278 A CB -1.104 17.883 19.000 -0.021 0.000 0.806 278 A HN 0.908 nan 8.150 nan 0.000 0.448 279 C N -0.157 119.200 119.300 0.095 0.000 2.401 279 C HA -0.172 4.288 4.460 0.000 0.000 0.276 279 C C 2.549 177.600 174.990 0.102 0.000 1.233 279 C CA 1.404 60.477 59.018 0.093 0.000 1.753 279 C CB -1.352 26.425 27.740 0.063 0.000 2.029 279 C HN 0.713 nan 8.230 nan 0.000 0.478 280 E N -0.590 119.674 120.200 0.107 0.000 2.209 280 E HA -0.276 4.074 4.350 0.000 0.000 0.196 280 E C 1.760 178.415 176.600 0.091 0.000 0.993 280 E CA 1.391 57.843 56.400 0.086 0.000 0.819 280 E CB -0.361 29.385 29.700 0.077 0.000 0.745 280 E HN 0.780 nan 8.360 nan 0.000 0.477 281 H N 1.427 120.507 119.070 0.018 0.000 2.353 281 H HA -0.108 4.448 4.556 0.000 0.000 0.298 281 H C 0.958 176.297 175.328 0.018 0.000 1.103 281 H CA 1.730 57.783 56.048 0.009 0.000 1.293 281 H CB 0.199 29.960 29.762 -0.001 0.000 1.372 281 H HN 0.117 nan 8.280 nan 0.000 0.501 282 E N -0.234 119.932 120.200 -0.056 0.000 2.569 282 E HA 0.106 4.456 4.350 0.000 0.000 0.205 282 E C -0.390 176.197 176.600 -0.021 0.000 1.006 282 E CA -0.008 56.336 56.400 -0.094 0.000 0.985 282 E CB 0.402 30.081 29.700 -0.036 0.000 1.060 282 E HN 0.446 nan 8.360 nan 0.000 0.460 283 N N 0.387 119.088 118.700 0.003 0.000 2.735 283 N HA -0.152 4.589 4.740 0.000 0.000 0.248 283 N C -0.495 175.041 175.510 0.043 0.000 1.083 283 N CA 0.524 53.587 53.050 0.021 0.000 0.703 283 N CB -1.499 36.991 38.487 0.006 0.000 1.005 283 N HN 0.023 nan 8.380 nan 0.000 0.550 284 V N 0.979 120.933 119.914 0.067 0.000 2.555 284 V HA 0.204 4.324 4.120 0.000 0.000 0.286 284 V C 0.902 177.061 176.094 0.108 0.000 1.044 284 V CA -0.369 61.995 62.300 0.105 0.000 1.026 284 V CB 1.826 33.742 31.823 0.155 0.000 0.981 284 V HN 0.033 nan 8.190 nan 0.000 0.480 285 V N 7.988 127.976 119.914 0.124 0.000 2.293 285 V HA 0.363 4.483 4.120 0.000 0.000 0.275 285 V C -2.016 174.183 176.094 0.176 0.000 1.021 285 V CA -1.427 60.949 62.300 0.128 0.000 0.815 285 V CB 1.353 33.255 31.823 0.131 0.000 1.025 285 V HN 0.765 nan 8.190 nan 0.000 0.448 286 P HA 0.360 nan 4.420 nan 0.000 0.281 286 P C 0.022 177.369 177.300 0.077 0.000 1.264 286 P CA -0.395 62.793 63.100 0.146 0.000 0.824 286 P CB 1.673 33.295 31.700 -0.131 0.000 1.092 287 D N -0.000 120.445 120.400 0.075 0.000 2.117 287 D HA 0.010 4.650 4.640 0.000 0.000 0.198 287 D C 0.660 176.935 176.300 -0.041 0.000 0.982 287 D CA 1.490 55.484 54.000 -0.010 0.000 0.828 287 D CB 0.147 40.950 40.800 0.005 0.000 0.967 287 D HN 0.292 nan 8.370 nan 0.000 0.464 288 L N 0.428 121.610 121.223 -0.068 0.000 2.370 288 L HA 0.529 4.870 4.340 0.000 0.000 0.266 288 L C -0.620 176.169 176.870 -0.135 0.000 1.002 288 L CA -0.781 54.009 54.840 -0.083 0.000 0.818 288 L CB 3.172 45.189 42.059 -0.069 0.000 1.325 288 L HN -0.161 nan 8.230 nan 0.000 0.418 289 I N 2.096 122.585 120.570 -0.135 0.000 2.466 289 I HA 0.456 4.627 4.170 0.000 0.000 0.289 289 I C -0.974 175.073 176.117 -0.117 0.000 1.026 289 I CA -0.675 60.520 61.300 -0.176 0.000 1.078 289 I CB 2.002 39.833 38.000 -0.281 0.000 1.249 289 I HN 0.240 nan 8.210 nan 0.000 0.429 290 V N 6.094 125.961 119.914 -0.078 0.000 2.407 290 V HA 0.520 4.640 4.120 0.000 0.000 0.278 290 V C 0.306 176.421 176.094 0.035 0.000 1.037 290 V CA -0.273 62.022 62.300 -0.009 0.000 0.900 290 V CB 1.225 33.047 31.823 -0.000 0.000 0.983 290 V HN 0.839 nan 8.190 nan 0.000 0.459 291 T N 1.782 116.393 114.554 0.095 0.000 2.916 291 T HA 0.978 5.328 4.350 0.000 0.000 0.292 291 T C -0.331 174.477 174.700 0.181 0.000 1.055 291 T CA 0.006 62.226 62.100 0.200 0.000 1.009 291 T CB 2.515 71.603 68.868 0.366 0.000 1.118 291 T HN 1.249 nan 8.240 nan 0.000 0.497 292 A N 0.966 123.898 122.820 0.186 0.000 4.928 292 A HA 0.733 5.053 4.320 0.000 0.000 0.242 292 A C 0.278 177.901 177.584 0.065 0.000 0.976 292 A CA -0.021 52.077 52.037 0.101 0.000 0.612 292 A CB -0.447 18.604 19.000 0.085 0.000 1.867 292 A HN 0.969 nan 8.150 nan 0.000 0.907 293 K N -1.863 118.555 120.400 0.030 0.000 5.335 293 K HA -0.328 3.993 4.320 0.000 0.000 0.272 293 K C 1.460 178.033 176.600 -0.045 0.000 0.665 293 K CA 2.207 58.499 56.287 0.009 0.000 0.885 293 K CB -1.679 30.846 32.500 0.040 0.000 0.784 293 K HN 1.482 nan 8.250 nan 0.000 0.859 294 G N 1.069 109.850 108.800 -0.032 0.000 2.535 294 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 294 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 294 G C 1.285 175.980 174.900 -0.342 0.000 1.122 294 G CA 0.990 46.028 45.100 -0.104 0.000 0.769 294 G HN 0.505 nan 8.290 nan 0.000 0.549 295 I N 0.347 120.613 120.570 -0.508 0.000 2.264 295 I HA -0.100 4.070 4.170 0.000 0.000 0.248 295 I C 2.192 177.975 176.117 -0.556 0.000 1.111 295 I CA 1.656 62.368 61.300 -0.981 0.000 1.382 295 I CB 0.152 37.805 38.000 -0.577 0.000 1.060 295 I HN 0.195 nan 8.210 nan 0.000 0.418 296 A N -0.428 122.207 122.820 -0.308 0.000 2.631 296 A HA 0.494 4.814 4.320 0.000 0.000 0.294 296 A C 1.214 178.707 177.584 -0.151 0.000 1.156 296 A CA 0.298 52.210 52.037 -0.208 0.000 0.963 296 A CB -0.136 18.770 19.000 -0.156 0.000 1.202 296 A HN 0.670 nan 8.150 nan 0.000 0.523 297 G N -1.480 107.228 108.800 -0.153 0.000 2.168 297 G HA2 0.081 4.042 3.960 0.000 0.000 0.257 297 G HA3 0.081 4.042 3.960 0.000 0.000 0.257 297 G C 1.492 176.344 174.900 -0.079 0.000 0.997 297 G CA 1.235 46.271 45.100 -0.107 0.000 0.708 297 G HN 2.198 nan 8.290 nan 0.000 0.520 298 G N -2.431 106.323 108.800 -0.076 0.000 2.380 298 G HA2 0.029 3.989 3.960 0.000 0.000 0.197 298 G HA3 0.029 3.989 3.960 0.000 0.000 0.197 298 G C 0.220 175.086 174.900 -0.058 0.000 1.001 298 G CA 0.193 45.259 45.100 -0.057 0.000 0.668 298 G HN 1.090 nan 8.290 nan 0.000 0.483 299 L N 2.217 123.398 121.223 -0.070 0.000 2.418 299 L HA 0.555 4.895 4.340 0.000 0.000 0.265 299 L C -1.977 174.855 176.870 -0.064 0.000 1.143 299 L CA -1.768 53.031 54.840 -0.069 0.000 0.809 299 L CB 0.462 42.475 42.059 -0.077 0.000 1.124 299 L HN -0.113 nan 8.230 nan 0.000 0.456 300 P HA 0.318 nan 4.420 nan 0.000 0.274 300 P C -1.162 176.121 177.300 -0.029 0.000 1.291 300 P CA -0.109 62.969 63.100 -0.038 0.000 0.815 300 P CB 0.652 32.325 31.700 -0.046 0.000 0.897 301 L N 3.149 124.357 121.223 -0.026 0.000 2.472 301 L HA 0.685 5.025 4.340 0.000 0.000 0.260 301 L C -0.734 176.139 176.870 0.005 0.000 0.963 301 L CA -0.202 54.622 54.840 -0.026 0.000 0.829 301 L CB 2.205 44.218 42.059 -0.077 0.000 1.348 301 L HN 0.385 nan 8.230 nan 0.000 0.408 302 S N 2.540 118.266 115.700 0.043 0.000 2.661 302 S HA 1.050 5.521 4.470 0.000 0.000 0.285 302 S C -0.952 173.701 174.600 0.089 0.000 1.138 302 S CA -0.235 58.020 58.200 0.092 0.000 0.855 302 S CB 1.843 65.134 63.200 0.151 0.000 1.136 302 S HN 1.306 nan 8.310 nan 0.000 0.484 303 A N 0.454 123.348 122.820 0.123 0.000 2.572 303 A HA 0.786 5.106 4.320 0.000 0.000 0.295 303 A C -1.435 176.232 177.584 0.137 0.000 1.072 303 A CA -0.792 51.297 52.037 0.088 0.000 0.691 303 A CB 1.616 20.635 19.000 0.032 0.000 1.291 303 A HN 1.138 nan 8.150 nan 0.000 0.404 304 V N 1.413 121.416 119.914 0.148 0.000 2.448 304 V HA 0.683 4.803 4.120 0.000 0.000 0.295 304 V C -0.135 175.981 176.094 0.037 0.000 1.025 304 V CA -0.299 62.061 62.300 0.100 0.000 0.859 304 V CB 1.640 33.557 31.823 0.157 0.000 0.988 304 V HN 0.950 nan 8.190 nan 0.000 0.431 305 T N 3.179 117.722 114.554 -0.018 0.000 2.863 305 T HA 0.899 5.249 4.350 0.000 0.000 0.285 305 T C 0.263 174.937 174.700 -0.045 0.000 1.009 305 T CA -0.026 62.050 62.100 -0.041 0.000 0.989 305 T CB 1.942 70.757 68.868 -0.087 0.000 1.004 305 T HN 1.168 nan 8.240 nan 0.000 0.455 306 G N 1.173 109.961 108.800 -0.020 0.000 2.348 306 G HA2 0.392 4.352 3.960 0.000 0.000 0.296 306 G HA3 0.392 4.352 3.960 0.000 0.000 0.296 306 G C -1.510 173.411 174.900 0.035 0.000 1.258 306 G CA -1.113 43.990 45.100 0.005 0.000 0.868 306 G HN 0.663 nan 8.290 nan 0.000 0.488 307 R N 0.495 120.997 120.500 0.005 0.000 2.502 307 R HA 0.324 4.664 4.340 0.000 0.000 0.292 307 R C 1.650 177.917 176.300 -0.055 0.000 0.998 307 R CA 0.479 56.560 56.100 -0.031 0.000 1.056 307 R CB 0.955 31.126 30.300 -0.215 0.000 0.939 307 R HN 0.677 nan 8.270 nan 0.000 0.411 308 A N 4.177 126.996 122.820 -0.001 0.000 1.892 308 A HA -0.258 4.062 4.320 0.000 0.000 0.218 308 A C 1.955 179.518 177.584 -0.034 0.000 1.188 308 A CA 1.933 53.966 52.037 -0.006 0.000 0.631 308 A CB -0.364 18.646 19.000 0.016 0.000 0.822 308 A HN 0.900 nan 8.150 nan 0.000 0.447 309 E N 0.293 120.456 120.200 -0.062 0.000 2.150 309 E HA -0.147 4.203 4.350 0.000 0.000 0.193 309 E C 1.924 178.430 176.600 -0.157 0.000 0.985 309 E CA 1.397 57.770 56.400 -0.045 0.000 0.814 309 E CB -0.553 29.147 29.700 -0.001 0.000 0.752 309 E HN 0.691 nan 8.360 nan 0.000 0.466 310 I N 0.606 120.925 120.570 -0.419 0.000 2.235 310 I HA -0.185 3.985 4.170 0.000 0.000 0.241 310 I C 2.737 178.747 176.117 -0.179 0.000 1.085 310 I CA 0.828 61.732 61.300 -0.659 0.000 1.378 310 I CB -0.298 37.293 38.000 -0.680 0.000 1.076 310 I HN -0.003 nan 8.210 nan 0.000 0.415 311 M N 0.088 119.626 119.600 -0.104 0.000 2.202 311 M HA -0.203 4.277 4.480 0.000 0.000 0.262 311 M C 1.178 177.496 176.300 0.030 0.000 1.063 311 M CA 1.610 56.903 55.300 -0.012 0.000 1.097 311 M CB -1.110 31.490 32.600 -0.001 0.000 1.382 311 M HN 0.171 nan 8.290 nan 0.000 0.413 312 D N -0.059 120.358 120.400 0.029 0.000 2.336 312 D HA 0.082 4.723 4.640 0.000 0.000 0.229 312 D C 1.862 178.216 176.300 0.091 0.000 1.061 312 D CA 0.375 54.409 54.000 0.057 0.000 0.875 312 D CB -0.327 40.502 40.800 0.048 0.000 0.904 312 D HN 0.384 nan 8.370 nan 0.000 0.525 313 G N 1.533 110.409 108.800 0.128 0.000 2.433 313 G HA2 -0.153 3.807 3.960 0.000 0.000 0.216 313 G HA3 -0.153 3.807 3.960 0.000 0.000 0.216 313 G C -1.385 173.581 174.900 0.110 0.000 1.186 313 G CA 0.008 45.213 45.100 0.174 0.000 0.779 313 G HN 0.285 nan 8.290 nan 0.000 0.543 314 P HA 0.162 nan 4.420 nan 0.000 0.268 314 P C 0.024 177.363 177.300 0.065 0.000 1.205 314 P CA -0.114 63.032 63.100 0.076 0.000 0.771 314 P CB 0.570 32.319 31.700 0.082 0.000 0.858 315 Q N 0.881 120.713 119.800 0.052 0.000 2.471 315 Q HA 0.209 4.549 4.340 0.000 0.000 0.223 315 Q C 0.017 176.043 176.000 0.044 0.000 1.045 315 Q CA -0.611 55.218 55.803 0.042 0.000 0.956 315 Q CB 0.196 28.954 28.738 0.032 0.000 1.249 315 Q HN 0.248 nan 8.270 nan 0.000 0.549 316 S N -0.179 115.541 115.700 0.035 0.000 2.575 316 S HA 0.307 4.777 4.470 0.000 0.000 0.295 316 S C 1.009 175.629 174.600 0.033 0.000 1.267 316 S CA 0.978 59.196 58.200 0.031 0.000 1.074 316 S CB -0.775 62.435 63.200 0.017 0.000 0.829 316 S HN 1.072 nan 8.310 nan 0.000 0.497 317 G N 3.451 112.275 108.800 0.041 0.000 2.195 317 G HA2 -0.213 3.747 3.960 0.000 0.000 0.246 317 G HA3 -0.213 3.747 3.960 0.000 0.000 0.246 317 G C 0.895 175.830 174.900 0.057 0.000 0.984 317 G CA 0.366 45.492 45.100 0.044 0.000 0.633 317 G HN 1.209 nan 8.290 nan 0.000 0.525 318 G N -0.269 108.569 108.800 0.063 0.000 2.551 318 G HA2 0.444 4.404 3.960 0.000 0.000 0.216 318 G HA3 0.444 4.404 3.960 0.000 0.000 0.216 318 G C 0.719 175.674 174.900 0.092 0.000 1.137 318 G CA 0.587 45.727 45.100 0.067 0.000 0.798 318 G HN 0.576 nan 8.290 nan 0.000 0.536 319 L N 0.205 121.503 121.223 0.125 0.000 2.317 319 L HA 0.758 5.098 4.340 0.000 0.000 0.281 319 L C 0.601 177.603 176.870 0.220 0.000 1.024 319 L CA -0.366 54.593 54.840 0.199 0.000 0.810 319 L CB 1.996 44.205 42.059 0.250 0.000 1.240 319 L HN 0.212 nan 8.230 nan 0.000 0.427 320 G N 0.708 109.689 108.800 0.302 0.000 2.474 320 G HA2 0.607 4.567 3.960 0.000 0.000 0.234 320 G HA3 0.607 4.567 3.960 0.000 0.000 0.234 320 G C -0.785 174.310 174.900 0.325 0.000 1.204 320 G CA 0.006 45.268 45.100 0.271 0.000 0.939 320 G HN 0.979 nan 8.290 nan 0.000 0.491 321 G N -2.070 106.866 108.800 0.227 0.000 2.957 321 G HA2 0.436 4.396 3.960 0.000 0.000 0.636 321 G HA3 0.436 4.396 3.960 0.000 0.000 0.636 321 G C 0.415 175.435 174.900 0.201 0.000 1.401 321 G CA 0.615 45.850 45.100 0.224 0.000 0.941 321 G HN 1.206 nan 8.290 nan 0.000 0.610 322 T N 1.486 116.113 114.554 0.121 0.000 2.674 322 T HA -0.121 4.230 4.350 0.000 0.000 0.265 322 T C 1.871 176.750 174.700 0.298 0.000 1.039 322 T CA 2.373 64.538 62.100 0.109 0.000 1.150 322 T CB -0.211 68.577 68.868 -0.134 0.000 0.864 322 T HN 0.527 nan 8.240 nan 0.000 0.427 323 Y N 1.110 121.567 120.300 0.261 0.000 2.420 323 Y HA 0.254 4.804 4.550 0.000 0.000 0.292 323 Y C 1.982 178.047 175.900 0.275 0.000 1.119 323 Y CA -0.593 57.676 58.100 0.281 0.000 1.229 323 Y CB -0.273 38.281 38.460 0.155 0.000 1.026 323 Y HN 0.222 nan 8.280 nan 0.000 0.554 324 G N 0.368 109.402 108.800 0.390 0.000 2.257 324 G HA2 0.214 4.174 3.960 0.000 0.000 0.235 324 G HA3 0.214 4.174 3.960 0.000 0.000 0.235 324 G C 0.954 175.977 174.900 0.204 0.000 1.225 324 G CA 0.375 45.623 45.100 0.247 0.000 0.878 324 G HN 0.643 nan 8.290 nan 0.000 0.505 325 G N 1.379 110.196 108.800 0.029 0.000 2.272 325 G HA2 -0.318 3.642 3.960 0.000 0.000 0.280 325 G HA3 -0.318 3.642 3.960 0.000 0.000 0.280 325 G C 0.509 175.544 174.900 0.225 0.000 1.067 325 G CA 0.269 45.324 45.100 -0.075 0.000 0.902 325 G HN 1.113 nan 8.290 nan 0.000 0.500 326 N N 0.507 119.316 118.700 0.182 0.000 2.353 326 N HA 0.049 4.789 4.740 0.000 0.000 0.248 326 N C -0.229 175.329 175.510 0.079 0.000 1.240 326 N CA -0.226 52.932 53.050 0.180 0.000 0.862 326 N CB 1.076 39.614 38.487 0.085 0.000 1.086 326 N HN 0.120 nan 8.380 nan 0.000 0.453 327 P HA -0.110 nan 4.420 nan 0.000 0.217 327 P C 1.608 178.779 177.300 -0.215 0.000 1.150 327 P CA 0.900 63.831 63.100 -0.282 0.000 0.832 327 P CB 0.249 31.497 31.700 -0.754 0.000 0.787 328 L N 0.215 121.322 121.223 -0.192 0.000 2.017 328 L HA -0.118 4.223 4.340 0.000 0.000 0.208 328 L C 2.790 179.597 176.870 -0.104 0.000 1.073 328 L CA 2.179 56.928 54.840 -0.151 0.000 0.745 328 L CB -1.955 40.028 42.059 -0.126 0.000 0.894 328 L HN -0.070 nan 8.230 nan 0.000 0.432 329 A N -1.397 121.376 122.820 -0.079 0.000 1.933 329 A HA -0.232 4.089 4.320 0.000 0.000 0.218 329 A C 2.452 179.991 177.584 -0.075 0.000 1.175 329 A CA 1.911 53.904 52.037 -0.075 0.000 0.628 329 A CB -1.305 17.658 19.000 -0.061 0.000 0.814 329 A HN 0.554 nan 8.150 nan 0.000 0.444 330 C N -1.051 118.222 119.300 -0.045 0.000 2.432 330 C HA 0.071 4.531 4.460 0.000 0.000 0.277 330 C C 3.313 178.280 174.990 -0.037 0.000 1.249 330 C CA 0.678 59.678 59.018 -0.030 0.000 1.725 330 C CB -1.399 26.379 27.740 0.063 0.000 2.028 330 C HN 0.713 nan 8.230 nan 0.000 0.477 331 A N 0.762 123.553 122.820 -0.047 0.000 1.908 331 A HA -0.010 4.310 4.320 0.000 0.000 0.218 331 A C 2.371 179.913 177.584 -0.070 0.000 1.181 331 A CA 2.256 54.260 52.037 -0.056 0.000 0.627 331 A CB -0.933 18.016 19.000 -0.085 0.000 0.818 331 A HN 0.598 nan 8.150 nan 0.000 0.445 332 A N -0.279 122.491 122.820 -0.083 0.000 1.902 332 A HA 0.157 4.477 4.320 0.000 0.000 0.217 332 A C 2.494 180.009 177.584 -0.116 0.000 1.181 332 A CA 2.122 54.102 52.037 -0.094 0.000 0.623 332 A CB -0.956 17.986 19.000 -0.097 0.000 0.818 332 A HN 1.070 nan 8.150 nan 0.000 0.443 333 A N -0.324 122.421 122.820 -0.125 0.000 1.930 333 A HA 0.035 4.355 4.320 0.000 0.000 0.217 333 A C 2.132 179.629 177.584 -0.145 0.000 1.175 333 A CA 1.346 53.283 52.037 -0.166 0.000 0.627 333 A CB -0.561 18.343 19.000 -0.160 0.000 0.815 333 A HN 0.465 nan 8.150 nan 0.000 0.443 334 L N -0.760 120.399 121.223 -0.108 0.000 2.083 334 L HA -0.184 4.156 4.340 0.000 0.000 0.209 334 L C 3.034 179.831 176.870 -0.122 0.000 1.083 334 L CA 1.026 55.792 54.840 -0.123 0.000 0.752 334 L CB -0.518 41.506 42.059 -0.058 0.000 0.899 334 L HN 0.431 nan 8.230 nan 0.000 0.433 335 A N -0.442 122.321 122.820 -0.094 0.000 1.930 335 A HA -0.106 4.214 4.320 0.000 0.000 0.217 335 A C 2.358 179.889 177.584 -0.088 0.000 1.175 335 A CA 1.381 53.370 52.037 -0.079 0.000 0.627 335 A CB -0.668 18.292 19.000 -0.066 0.000 0.815 335 A HN 0.166 nan 8.150 nan 0.000 0.443 336 V N 0.282 120.128 119.914 -0.113 0.000 2.261 336 V HA -0.283 3.837 4.120 0.000 0.000 0.246 336 V C 2.434 178.476 176.094 -0.087 0.000 1.047 336 V CA 2.185 64.413 62.300 -0.120 0.000 1.015 336 V CB -0.662 31.043 31.823 -0.196 0.000 0.642 336 V HN 0.587 nan 8.190 nan 0.000 0.446 337 I N 0.167 120.681 120.570 -0.095 0.000 2.208 337 I HA -0.271 3.899 4.170 0.000 0.000 0.245 337 I C 2.318 178.392 176.117 -0.070 0.000 1.097 337 I CA 2.088 63.355 61.300 -0.055 0.000 1.363 337 I CB -0.453 37.467 38.000 -0.135 0.000 1.051 337 I HN 0.364 nan 8.210 nan 0.000 0.413 338 D N 0.382 120.725 120.400 -0.095 0.000 2.097 338 D HA -0.169 4.471 4.640 0.000 0.000 0.195 338 D C 2.115 178.392 176.300 -0.038 0.000 0.989 338 D CA 1.683 55.646 54.000 -0.061 0.000 0.827 338 D CB 0.056 40.821 40.800 -0.058 0.000 0.966 338 D HN 0.187 nan 8.370 nan 0.000 0.456 339 T N 0.041 114.570 114.554 -0.042 0.000 2.746 339 T HA -0.109 4.241 4.350 0.000 0.000 0.267 339 T C 2.101 176.786 174.700 -0.026 0.000 1.039 339 T CA 0.813 62.894 62.100 -0.033 0.000 1.142 339 T CB -0.232 68.612 68.868 -0.039 0.000 0.866 339 T HN 0.194 nan 8.240 nan 0.000 0.444 340 I N 0.683 121.239 120.570 -0.025 0.000 2.179 340 I HA -0.184 3.987 4.170 0.000 0.000 0.242 340 I C 2.782 178.888 176.117 -0.019 0.000 1.088 340 I CA 1.409 62.697 61.300 -0.019 0.000 1.357 340 I CB -0.273 37.726 38.000 -0.002 0.000 1.051 340 I HN 0.201 nan 8.210 nan 0.000 0.409 341 E N 1.058 121.249 120.200 -0.014 0.000 2.031 341 E HA -0.246 4.104 4.350 0.000 0.000 0.193 341 E C 2.269 178.864 176.600 -0.009 0.000 0.994 341 E CA 1.458 57.853 56.400 -0.009 0.000 0.800 341 E CB -0.130 29.570 29.700 0.000 0.000 0.752 341 E HN 0.161 nan 8.360 nan 0.000 0.447 342 R N 0.001 120.495 120.500 -0.010 0.000 2.073 342 R HA -0.087 4.253 4.340 0.000 0.000 0.234 342 R C 1.101 177.395 176.300 -0.010 0.000 1.134 342 R CA 1.552 57.647 56.100 -0.008 0.000 0.952 342 R CB 0.043 30.337 30.300 -0.010 0.000 0.850 342 R HN 0.083 nan 8.270 nan 0.000 0.433 343 E N 0.823 121.015 120.200 -0.013 0.000 2.437 343 E HA 0.019 4.369 4.350 0.000 0.000 0.189 343 E C -0.385 176.206 176.600 -0.015 0.000 1.054 343 E CA -0.067 56.325 56.400 -0.013 0.000 0.874 343 E CB -0.004 29.687 29.700 -0.015 0.000 1.011 343 E HN 0.300 nan 8.360 nan 0.000 0.474 344 N N 1.149 119.839 118.700 -0.016 0.000 2.714 344 N HA -0.216 4.524 4.740 0.000 0.000 0.252 344 N C 0.705 176.201 175.510 -0.024 0.000 1.014 344 N CA 0.339 53.378 53.050 -0.018 0.000 0.735 344 N CB -1.332 37.146 38.487 -0.014 0.000 0.924 344 N HN 0.312 nan 8.380 nan 0.000 0.540 345 L N -0.667 120.539 121.223 -0.028 0.000 2.291 345 L HA -0.084 4.256 4.340 0.000 0.000 0.214 345 L C 2.180 179.023 176.870 -0.044 0.000 1.120 345 L CA 0.745 55.565 54.840 -0.034 0.000 0.799 345 L CB -0.049 41.991 42.059 -0.032 0.000 0.925 345 L HN 0.141 nan 8.230 nan 0.000 0.446 346 V N 0.122 120.006 119.914 -0.050 0.000 2.358 346 V HA -0.256 3.864 4.120 0.000 0.000 0.246 346 V C 2.733 178.798 176.094 -0.048 0.000 1.047 346 V CA 1.772 64.036 62.300 -0.061 0.000 1.035 346 V CB -0.644 31.138 31.823 -0.069 0.000 0.658 346 V HN 0.480 nan 8.190 nan 0.000 0.452 347 A N 0.378 123.176 122.820 -0.036 0.000 1.898 347 A HA -0.237 4.083 4.320 0.000 0.000 0.216 347 A C 2.284 179.850 177.584 -0.031 0.000 1.181 347 A CA 1.984 54.003 52.037 -0.029 0.000 0.620 347 A CB -0.526 18.462 19.000 -0.021 0.000 0.819 347 A HN 0.453 nan 8.150 nan 0.000 0.442 348 R N 0.467 120.948 120.500 -0.032 0.000 2.091 348 R HA -0.084 4.257 4.340 0.000 0.000 0.238 348 R C 2.055 178.329 176.300 -0.043 0.000 1.136 348 R CA 2.069 58.149 56.100 -0.033 0.000 0.959 348 R CB -0.938 29.343 30.300 -0.031 0.000 0.856 348 R HN 0.396 nan 8.270 nan 0.000 0.437 349 A N 0.519 123.309 122.820 -0.050 0.000 1.898 349 A HA -0.110 4.211 4.320 0.000 0.000 0.216 349 A C 2.174 179.723 177.584 -0.059 0.000 1.181 349 A CA 1.484 53.486 52.037 -0.059 0.000 0.620 349 A CB -0.422 18.537 19.000 -0.068 0.000 0.819 349 A HN 0.385 nan 8.150 nan 0.000 0.442 350 R N -0.509 119.960 120.500 -0.051 0.000 2.096 350 R HA -0.071 4.270 4.340 0.000 0.000 0.235 350 R C 2.429 178.705 176.300 -0.040 0.000 1.127 350 R CA 1.146 57.219 56.100 -0.045 0.000 0.968 350 R CB -0.432 29.847 30.300 -0.034 0.000 0.861 350 R HN 0.517 nan 8.270 nan 0.000 0.440 351 A N 1.291 124.089 122.820 -0.037 0.000 1.898 351 A HA -0.102 4.218 4.320 0.000 0.000 0.216 351 A C 2.143 179.702 177.584 -0.042 0.000 1.181 351 A CA 1.000 53.017 52.037 -0.033 0.000 0.620 351 A CB -0.381 18.603 19.000 -0.026 0.000 0.819 351 A HN 0.150 nan 8.150 nan 0.000 0.442 352 I N -0.276 120.262 120.570 -0.053 0.000 2.179 352 I HA -0.220 3.950 4.170 0.000 0.000 0.242 352 I C 2.684 178.756 176.117 -0.074 0.000 1.088 352 I CA 1.221 62.479 61.300 -0.070 0.000 1.357 352 I CB -0.567 37.381 38.000 -0.087 0.000 1.051 352 I HN 0.411 nan 8.210 nan 0.000 0.409 353 G N 0.200 108.961 108.800 -0.065 0.000 2.422 353 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 353 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 353 G C 1.702 176.571 174.900 -0.052 0.000 1.146 353 G CA 1.179 46.244 45.100 -0.059 0.000 0.769 353 G HN 0.489 nan 8.290 nan 0.000 0.547 354 E N 0.406 120.579 120.200 -0.045 0.000 2.051 354 E HA -0.139 4.211 4.350 0.000 0.000 0.192 354 E C 2.452 179.027 176.600 -0.041 0.000 0.991 354 E CA 1.925 58.303 56.400 -0.036 0.000 0.799 354 E CB -1.440 28.243 29.700 -0.028 0.000 0.748 354 E HN 0.398 nan 8.360 nan 0.000 0.449 355 T N 0.429 114.955 114.554 -0.046 0.000 2.708 355 T HA -0.094 4.257 4.350 0.000 0.000 0.266 355 T C 2.234 176.893 174.700 -0.068 0.000 1.037 355 T CA 1.672 63.742 62.100 -0.049 0.000 1.146 355 T CB -0.266 68.575 68.868 -0.045 0.000 0.865 355 T HN 0.386 nan 8.240 nan 0.000 0.435 356 M N 0.373 119.920 119.600 -0.088 0.000 2.132 356 M HA 0.029 4.509 4.480 0.000 0.000 0.263 356 M C 2.309 178.552 176.300 -0.096 0.000 1.065 356 M CA 1.432 56.658 55.300 -0.123 0.000 1.122 356 M CB -0.612 31.897 32.600 -0.151 0.000 1.365 356 M HN 0.196 nan 8.290 nan 0.000 0.411 357 L N -0.652 120.534 121.223 -0.062 0.000 2.046 357 L HA -0.219 4.121 4.340 0.000 0.000 0.208 357 L C 2.811 179.652 176.870 -0.048 0.000 1.077 357 L CA 1.361 56.174 54.840 -0.044 0.000 0.747 357 L CB -0.665 41.376 42.059 -0.030 0.000 0.896 357 L HN 0.360 nan 8.230 nan 0.000 0.432 358 S N -0.339 115.333 115.700 -0.047 0.000 2.348 358 S HA -0.165 4.305 4.470 0.000 0.000 0.221 358 S C 2.277 176.845 174.600 -0.054 0.000 1.033 358 S CA 0.913 59.087 58.200 -0.043 0.000 1.010 358 S CB -0.056 63.123 63.200 -0.035 0.000 0.891 358 S HN 0.258 nan 8.310 nan 0.000 0.442 359 R N 0.847 121.307 120.500 -0.067 0.000 2.070 359 R HA 0.063 4.404 4.340 0.000 0.000 0.233 359 R C 2.422 178.658 176.300 -0.107 0.000 1.137 359 R CA 1.386 57.438 56.100 -0.080 0.000 0.945 359 R CB -1.396 28.854 30.300 -0.083 0.000 0.845 359 R HN 0.481 nan 8.270 nan 0.000 0.430 360 L N -0.355 120.792 121.223 -0.128 0.000 2.217 360 L HA -0.019 4.321 4.340 0.000 0.000 0.211 360 L C 2.491 179.292 176.870 -0.115 0.000 1.107 360 L CA 1.135 55.886 54.840 -0.148 0.000 0.783 360 L CB -0.735 41.240 42.059 -0.140 0.000 0.919 360 L HN 0.295 nan 8.230 nan 0.000 0.442 361 G N -0.138 108.614 108.800 -0.080 0.000 2.418 361 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 361 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 361 G C 1.750 176.612 174.900 -0.063 0.000 1.158 361 G CA 0.794 45.857 45.100 -0.060 0.000 0.771 361 G HN 0.455 nan 8.290 nan 0.000 0.545 362 A N 0.019 122.799 122.820 -0.066 0.000 2.014 362 A HA 0.216 4.536 4.320 0.000 0.000 0.218 362 A C 2.287 179.825 177.584 -0.077 0.000 1.163 362 A CA 1.339 53.341 52.037 -0.059 0.000 0.652 362 A CB -0.277 18.693 19.000 -0.049 0.000 0.808 362 A HN 0.376 nan 8.150 nan 0.000 0.449 363 L N -0.242 120.911 121.223 -0.116 0.000 2.056 363 L HA -0.017 4.324 4.340 0.000 0.000 0.207 363 L C 2.651 179.424 176.870 -0.161 0.000 1.078 363 L CA 2.010 56.750 54.840 -0.166 0.000 0.749 363 L CB -0.622 41.276 42.059 -0.268 0.000 0.901 363 L HN 0.321 nan 8.230 nan 0.000 0.433 364 A N -0.697 122.039 122.820 -0.140 0.000 1.972 364 A HA -0.060 4.261 4.320 0.000 0.000 0.219 364 A C 2.349 179.899 177.584 -0.056 0.000 1.169 364 A CA 1.526 53.503 52.037 -0.100 0.000 0.635 364 A CB -0.954 17.998 19.000 -0.079 0.000 0.810 364 A HN 0.527 nan 8.150 nan 0.000 0.446 365 A N -0.993 121.798 122.820 -0.048 0.000 2.119 365 A HA 0.428 4.748 4.320 0.000 0.000 0.216 365 A C 2.047 179.617 177.584 -0.022 0.000 1.152 365 A CA 1.384 53.405 52.037 -0.027 0.000 0.708 365 A CB -0.392 18.594 19.000 -0.023 0.000 0.805 365 A HN 0.981 nan 8.150 nan 0.000 0.460 366 A N -1.536 121.265 122.820 -0.032 0.000 2.348 366 A HA 0.302 4.622 4.320 0.000 0.000 0.224 366 A C 0.306 177.884 177.584 -0.011 0.000 1.227 366 A CA 0.420 52.446 52.037 -0.019 0.000 0.885 366 A CB 0.259 19.247 19.000 -0.020 0.000 0.933 366 A HN 0.242 nan 8.150 nan 0.000 0.506 367 D N -0.115 120.271 120.400 -0.022 0.000 2.358 367 D HA 0.248 4.888 4.640 0.000 0.000 0.253 367 D C -2.477 173.830 176.300 0.011 0.000 1.288 367 D CA -1.386 52.616 54.000 0.004 0.000 0.950 367 D CB 1.798 42.593 40.800 -0.010 0.000 1.197 367 D HN -0.000 nan 8.370 nan 0.000 0.550 368 P HA 0.049 nan 4.420 nan 0.000 0.247 368 P C 0.893 178.227 177.300 0.057 0.000 1.225 368 P CA 0.053 63.175 63.100 0.036 0.000 0.768 368 P CB 0.321 32.042 31.700 0.036 0.000 1.020 369 R N -0.279 120.267 120.500 0.077 0.000 2.235 369 R HA 0.135 4.475 4.340 0.000 0.000 0.213 369 R C 1.050 177.413 176.300 0.105 0.000 1.059 369 R CA 0.378 56.540 56.100 0.104 0.000 0.997 369 R CB -0.251 30.135 30.300 0.143 0.000 0.884 369 R HN 0.266 nan 8.270 nan 0.000 0.462 370 I N 1.075 121.682 120.570 0.062 0.000 2.308 370 I HA 0.046 4.217 4.170 0.000 0.000 0.293 370 I C 1.329 177.440 176.117 -0.011 0.000 1.078 370 I CA -0.092 61.213 61.300 0.009 0.000 1.292 370 I CB 1.497 39.452 38.000 -0.076 0.000 1.423 370 I HN 0.196 nan 8.210 nan 0.000 0.493 371 G N 5.213 113.991 108.800 -0.037 0.000 2.494 371 G HA2 -0.042 3.918 3.960 0.000 0.000 0.216 371 G HA3 -0.042 3.918 3.960 0.000 0.000 0.216 371 G C 0.448 175.204 174.900 -0.240 0.000 1.140 371 G CA 0.287 45.368 45.100 -0.031 0.000 0.801 371 G HN 0.638 nan 8.290 nan 0.000 0.536 372 E N -0.965 119.024 120.200 -0.352 0.000 2.378 372 E HA 0.423 4.773 4.350 0.000 0.000 0.283 372 E C -1.865 174.632 176.600 -0.172 0.000 0.979 372 E CA -0.626 55.586 56.400 -0.313 0.000 0.795 372 E CB 2.292 31.626 29.700 -0.610 0.000 1.221 372 E HN -0.109 nan 8.360 nan 0.000 0.428 373 V N 4.446 124.308 119.914 -0.087 0.000 2.384 373 V HA 0.632 4.752 4.120 0.000 0.000 0.287 373 V C -0.119 175.968 176.094 -0.012 0.000 1.020 373 V CA -0.494 61.787 62.300 -0.032 0.000 0.850 373 V CB 1.025 32.836 31.823 -0.021 0.000 0.987 373 V HN 0.684 nan 8.190 nan 0.000 0.436 374 R N 3.108 123.617 120.500 0.016 0.000 2.831 374 R HA 0.973 5.313 4.340 0.000 0.000 0.266 374 R C 0.038 176.378 176.300 0.067 0.000 1.051 374 R CA -0.381 55.736 56.100 0.029 0.000 0.943 374 R CB 1.932 32.242 30.300 0.017 0.000 1.228 374 R HN 1.276 nan 8.270 nan 0.000 0.467 375 G N 0.180 108.997 108.800 0.028 0.000 2.541 375 G HA2 0.001 3.961 3.960 0.000 0.000 0.686 375 G HA3 0.001 3.961 3.960 0.000 0.000 0.686 375 G C -1.383 173.485 174.900 -0.052 0.000 1.286 375 G CA -0.787 44.312 45.100 -0.001 0.000 0.894 375 G HN 0.673 nan 8.290 nan 0.000 0.575 376 R N -0.514 119.924 120.500 -0.103 0.000 2.808 376 R HA 0.718 5.058 4.340 0.000 0.000 0.272 376 R C 0.961 177.196 176.300 -0.108 0.000 0.995 376 R CA -0.020 56.004 56.100 -0.126 0.000 0.917 376 R CB 1.518 31.684 30.300 -0.223 0.000 1.217 376 R HN 2.474 nan 8.270 nan 0.000 0.471 377 G N 1.031 109.775 108.800 -0.094 0.000 2.622 377 G HA2 -0.390 3.570 3.960 0.000 0.000 0.307 377 G HA3 -0.390 3.570 3.960 0.000 0.000 0.307 377 G C 0.252 175.112 174.900 -0.067 0.000 1.226 377 G CA 0.386 45.436 45.100 -0.083 0.000 0.997 377 G HN 0.777 nan 8.290 nan 0.000 0.551 378 A N -0.539 122.239 122.820 -0.070 0.000 2.640 378 A HA 0.698 5.018 4.320 0.000 0.000 0.282 378 A C 0.707 178.281 177.584 -0.017 0.000 1.357 378 A CA 1.158 53.161 52.037 -0.056 0.000 0.946 378 A CB -0.291 18.669 19.000 -0.066 0.000 1.065 378 A HN 1.172 nan 8.150 nan 0.000 0.541 379 M N 1.282 120.877 119.600 -0.009 0.000 2.400 379 M HA 0.381 4.862 4.480 0.000 0.000 0.241 379 M C -2.085 174.301 176.300 0.144 0.000 1.158 379 M CA -0.179 55.117 55.300 -0.007 0.000 0.613 379 M CB 0.283 32.690 32.600 -0.321 0.000 1.615 379 M HN 0.076 nan 8.290 nan 0.000 0.371 380 I N 1.713 122.498 120.570 0.358 0.000 2.603 380 I HA 0.870 5.041 4.170 0.000 0.000 0.300 380 I C -0.149 176.216 176.117 0.414 0.000 1.017 380 I CA -0.609 60.900 61.300 0.348 0.000 1.098 380 I CB 1.762 39.900 38.000 0.229 0.000 1.279 380 I HN 0.607 nan 8.210 nan 0.000 0.437 381 A N 4.518 127.497 122.820 0.264 0.000 2.556 381 A HA 0.836 5.156 4.320 0.000 0.000 0.294 381 A C -1.056 176.569 177.584 0.068 0.000 1.091 381 A CA -0.569 51.454 52.037 -0.022 0.000 0.704 381 A CB 2.110 20.981 19.000 -0.215 0.000 1.300 381 A HN 0.607 nan 8.150 nan 0.000 0.406 382 V N -1.143 118.780 119.914 0.015 0.000 2.604 382 V HA 0.787 4.907 4.120 0.000 0.000 0.305 382 V C -0.455 175.606 176.094 -0.055 0.000 1.043 382 V CA -0.589 61.720 62.300 0.016 0.000 0.888 382 V CB 1.483 33.365 31.823 0.099 0.000 0.995 382 V HN 0.988 nan 8.190 nan 0.000 0.429 383 E N 3.774 123.908 120.200 -0.110 0.000 2.174 383 E HA 0.619 4.969 4.350 0.000 0.000 0.282 383 E C -1.286 175.279 176.600 -0.059 0.000 0.992 383 E CA -0.719 55.617 56.400 -0.108 0.000 0.803 383 E CB 1.505 31.078 29.700 -0.212 0.000 1.090 383 E HN 0.825 nan 8.360 nan 0.000 0.396 384 L N 5.344 126.581 121.223 0.023 0.000 2.307 384 L HA 0.596 4.936 4.340 0.000 0.000 0.284 384 L C -0.287 176.630 176.870 0.078 0.000 1.023 384 L CA -0.945 53.937 54.840 0.070 0.000 0.810 384 L CB 1.246 43.365 42.059 0.100 0.000 1.231 384 L HN 0.416 nan 8.230 nan 0.000 0.423 385 V N -0.440 119.529 119.914 0.092 0.000 3.182 385 V HA 0.494 4.614 4.120 0.000 0.000 0.308 385 V C -0.501 175.637 176.094 0.073 0.000 1.240 385 V CA -1.224 61.135 62.300 0.098 0.000 1.063 385 V CB 1.977 33.904 31.823 0.172 0.000 1.076 385 V HN 0.664 nan 8.190 nan 0.000 0.446 386 K N 1.993 122.424 120.400 0.052 0.000 2.412 386 K HA 0.307 4.627 4.320 0.000 0.000 0.284 386 K C -2.461 174.167 176.600 0.047 0.000 1.046 386 K CA -1.460 54.850 56.287 0.038 0.000 0.999 386 K CB 0.702 33.212 32.500 0.017 0.000 0.941 386 K HN 0.539 nan 8.250 nan 0.000 0.474 387 P HA -0.106 nan 4.420 nan 0.000 0.259 387 P C 0.336 177.661 177.300 0.041 0.000 1.163 387 P CA 0.987 64.117 63.100 0.049 0.000 0.760 387 P CB 0.335 32.058 31.700 0.038 0.000 0.762 388 G N 1.561 110.393 108.800 0.053 0.000 2.159 388 G HA2 -0.213 3.748 3.960 0.000 0.000 0.256 388 G HA3 -0.213 3.748 3.960 0.000 0.000 0.256 388 G C 0.319 175.226 174.900 0.011 0.000 0.977 388 G CA 0.491 45.612 45.100 0.035 0.000 0.652 388 G HN 0.861 nan 8.290 nan 0.000 0.531 389 T N -3.936 110.628 114.554 0.017 0.000 2.773 389 T HA 0.694 5.045 4.350 0.000 0.000 0.278 389 T C 0.941 175.616 174.700 -0.041 0.000 1.011 389 T CA 0.831 62.910 62.100 -0.035 0.000 1.014 389 T CB 1.648 70.498 68.868 -0.031 0.000 1.293 389 T HN 0.920 nan 8.240 nan 0.000 0.554 390 T N -2.263 112.205 114.554 -0.144 0.000 3.176 390 T HA 0.328 4.679 4.350 0.000 0.000 0.263 390 T C 0.141 174.781 174.700 -0.100 0.000 1.021 390 T CA -0.454 61.542 62.100 -0.172 0.000 0.905 390 T CB -0.403 68.194 68.868 -0.450 0.000 1.057 390 T HN 0.672 nan 8.240 nan 0.000 0.558 391 E N 3.890 124.049 120.200 -0.068 0.000 2.351 391 E HA 0.168 4.519 4.350 0.000 0.000 0.266 391 E C -2.281 174.302 176.600 -0.029 0.000 1.031 391 E CA -1.829 54.529 56.400 -0.070 0.000 0.911 391 E CB 0.675 30.351 29.700 -0.041 0.000 0.986 391 E HN 0.344 nan 8.360 nan 0.000 0.446 392 P HA 0.026 nan 4.420 nan 0.000 0.272 392 P C -0.560 176.756 177.300 0.027 0.000 1.223 392 P CA -0.020 63.082 63.100 0.003 0.000 0.784 392 P CB 0.651 32.352 31.700 0.001 0.000 0.923 393 D N 0.894 121.321 120.400 0.045 0.000 2.502 393 D HA 0.361 5.001 4.640 0.000 0.000 0.301 393 D C 1.107 177.423 176.300 0.026 0.000 1.202 393 D CA -0.631 53.388 54.000 0.031 0.000 0.878 393 D CB 0.211 41.030 40.800 0.031 0.000 1.062 393 D HN 0.207 nan 8.370 nan 0.000 0.499 394 A N 1.822 124.662 122.820 0.032 0.000 1.933 394 A HA -0.179 4.141 4.320 0.000 0.000 0.218 394 A C 1.859 179.438 177.584 -0.007 0.000 1.175 394 A CA 1.638 53.688 52.037 0.022 0.000 0.628 394 A CB -0.219 18.803 19.000 0.037 0.000 0.814 394 A HN 0.469 nan 8.150 nan 0.000 0.444 395 D N -0.569 119.825 120.400 -0.009 0.000 2.106 395 D HA -0.189 4.451 4.640 0.000 0.000 0.191 395 D C 1.769 178.042 176.300 -0.044 0.000 0.997 395 D CA 1.532 55.517 54.000 -0.025 0.000 0.834 395 D CB -0.191 40.597 40.800 -0.019 0.000 0.956 395 D HN 0.237 nan 8.370 nan 0.000 0.448 396 L N 0.213 121.412 121.223 -0.041 0.000 2.042 396 L HA -0.133 4.207 4.340 0.000 0.000 0.210 396 L C 2.228 179.036 176.870 -0.103 0.000 1.076 396 L CA 1.948 56.746 54.840 -0.070 0.000 0.749 396 L CB -1.049 40.982 42.059 -0.047 0.000 0.893 396 L HN 0.090 nan 8.230 nan 0.000 0.432 397 T N -0.618 113.894 114.554 -0.069 0.000 2.708 397 T HA -0.193 4.157 4.350 0.000 0.000 0.266 397 T C 1.894 176.528 174.700 -0.109 0.000 1.037 397 T CA 1.654 63.706 62.100 -0.080 0.000 1.146 397 T CB -0.165 68.676 68.868 -0.044 0.000 0.865 397 T HN 0.322 nan 8.240 nan 0.000 0.435 398 K N 0.832 121.180 120.400 -0.087 0.000 2.020 398 K HA -0.121 4.199 4.320 0.000 0.000 0.212 398 K C 2.622 179.148 176.600 -0.123 0.000 1.050 398 K CA 1.460 57.692 56.287 -0.092 0.000 0.929 398 K CB -0.172 32.291 32.500 -0.062 0.000 0.714 398 K HN 0.229 nan 8.250 nan 0.000 0.443 399 R N 0.294 120.724 120.500 -0.118 0.000 2.096 399 R HA -0.086 4.254 4.340 0.000 0.000 0.235 399 R C 2.306 178.496 176.300 -0.183 0.000 1.127 399 R CA 1.038 57.060 56.100 -0.130 0.000 0.968 399 R CB -0.344 29.891 30.300 -0.108 0.000 0.861 399 R HN 0.009 nan 8.270 nan 0.000 0.440 400 V N 0.999 120.773 119.914 -0.233 0.000 2.358 400 V HA -0.239 3.881 4.120 0.000 0.000 0.246 400 V C 2.417 178.350 176.094 -0.269 0.000 1.047 400 V CA 1.948 64.062 62.300 -0.309 0.000 1.035 400 V CB -0.759 30.778 31.823 -0.478 0.000 0.658 400 V HN 0.417 nan 8.190 nan 0.000 0.452 401 A N 0.284 122.941 122.820 -0.271 0.000 1.865 401 A HA -0.194 4.126 4.320 0.000 0.000 0.217 401 A C 2.463 179.646 177.584 -0.668 0.000 1.191 401 A CA 2.433 54.224 52.037 -0.410 0.000 0.623 401 A CB -1.034 17.774 19.000 -0.319 0.000 0.826 401 A HN 0.588 nan 8.150 nan 0.000 0.444 402 A N -0.356 122.209 122.820 -0.426 0.000 1.908 402 A HA 0.103 4.423 4.320 0.000 0.000 0.218 402 A C 2.485 179.955 177.584 -0.189 0.000 1.181 402 A CA 2.340 54.209 52.037 -0.280 0.000 0.627 402 A CB -0.996 17.931 19.000 -0.121 0.000 0.818 402 A HN 1.159 nan 8.150 nan 0.000 0.445 403 A N -0.446 122.267 122.820 -0.178 0.000 1.969 403 A HA 0.251 4.571 4.320 0.000 0.000 0.218 403 A C 2.445 179.969 177.584 -0.100 0.000 1.169 403 A CA 1.775 53.742 52.037 -0.116 0.000 0.635 403 A CB -0.824 18.105 19.000 -0.118 0.000 0.810 403 A HN 1.002 nan 8.150 nan 0.000 0.445 404 A N -0.464 122.265 122.820 -0.152 0.000 1.898 404 A HA -0.152 4.168 4.320 0.000 0.000 0.216 404 A C 1.874 179.464 177.584 0.011 0.000 1.181 404 A CA 1.566 53.553 52.037 -0.084 0.000 0.620 404 A CB -1.001 17.950 19.000 -0.081 0.000 0.819 404 A HN 0.757 nan 8.150 nan 0.000 0.442 405 H N -0.544 118.502 119.070 -0.039 0.000 2.319 405 H HA -0.060 4.496 4.556 0.000 0.000 0.299 405 H C 2.469 177.777 175.328 -0.033 0.000 1.092 405 H CA 0.758 56.785 56.048 -0.036 0.000 1.302 405 H CB -0.043 29.700 29.762 -0.031 0.000 1.373 405 H HN 0.556 nan 8.280 nan 0.000 0.497 406 A N 1.050 123.925 122.820 0.092 0.000 2.076 406 A HA -0.172 4.148 4.320 0.000 0.000 0.220 406 A C 1.922 179.516 177.584 0.017 0.000 1.160 406 A CA 1.361 53.421 52.037 0.038 0.000 0.653 406 A CB -0.118 18.889 19.000 0.010 0.000 0.801 406 A HN 0.456 nan 8.150 nan 0.000 0.455 407 Q N -1.346 118.459 119.800 0.009 0.000 2.280 407 Q HA 0.244 4.584 4.340 0.000 0.000 0.201 407 Q C 0.836 176.829 176.000 -0.012 0.000 0.890 407 Q CA 0.483 56.281 55.803 -0.007 0.000 0.947 407 Q CB 0.242 28.967 28.738 -0.021 0.000 1.081 407 Q HN 0.925 nan 8.270 nan 0.000 0.502 408 G N 2.004 110.806 108.800 0.004 0.000 2.182 408 G HA2 -0.252 3.708 3.960 0.000 0.000 0.248 408 G HA3 -0.252 3.708 3.960 0.000 0.000 0.248 408 G C -0.515 174.362 174.900 -0.037 0.000 1.042 408 G CA 0.112 45.206 45.100 -0.011 0.000 0.775 408 G HN 0.300 nan 8.290 nan 0.000 0.501 409 L N 0.650 121.859 121.223 -0.024 0.000 2.305 409 L HA 0.715 5.055 4.340 0.000 0.000 0.284 409 L C 0.207 177.105 176.870 0.046 0.000 1.013 409 L CA -0.994 53.796 54.840 -0.083 0.000 0.819 409 L CB 2.068 44.022 42.059 -0.176 0.000 1.227 409 L HN 0.062 nan 8.230 nan 0.000 0.417 410 V N 6.498 126.426 119.914 0.023 0.000 2.356 410 V HA 0.301 4.421 4.120 0.000 0.000 0.258 410 V C -0.131 176.072 176.094 0.182 0.000 1.065 410 V CA -0.292 62.049 62.300 0.068 0.000 0.935 410 V CB 0.673 32.502 31.823 0.010 0.000 1.061 410 V HN 0.578 nan 8.190 nan 0.000 0.484 411 V N 4.587 124.667 119.914 0.277 0.000 2.487 411 V HA 0.689 4.809 4.120 0.000 0.000 0.298 411 V C -0.465 175.743 176.094 0.191 0.000 1.028 411 V CA -0.787 61.661 62.300 0.246 0.000 0.860 411 V CB 1.585 33.537 31.823 0.215 0.000 0.991 411 V HN 0.528 nan 8.190 nan 0.000 0.427 412 L N 4.030 125.277 121.223 0.039 0.000 2.358 412 L HA 0.856 5.197 4.340 0.000 0.000 0.268 412 L C 0.779 177.561 176.870 -0.147 0.000 1.032 412 L CA -0.369 54.456 54.840 -0.025 0.000 0.805 412 L CB 2.091 44.123 42.059 -0.046 0.000 1.253 412 L HN 0.955 nan 8.230 nan 0.000 0.452 413 T N -2.328 112.153 114.554 -0.121 0.000 2.940 413 T HA 0.789 5.139 4.350 0.000 0.000 0.288 413 T C -0.281 174.327 174.700 -0.155 0.000 1.045 413 T CA -0.590 61.415 62.100 -0.158 0.000 1.018 413 T CB 1.936 70.744 68.868 -0.100 0.000 1.151 413 T HN 0.998 nan 8.240 nan 0.000 0.529 414 C N -1.903 117.305 119.300 -0.153 0.000 3.263 414 C HA 0.999 5.459 4.460 0.000 0.000 0.369 414 C C 0.201 175.156 174.990 -0.057 0.000 1.634 414 C CA -0.187 58.770 59.018 -0.101 0.000 1.143 414 C CB 0.478 28.139 27.740 -0.133 0.000 1.910 414 C HN 2.433 nan 8.230 nan 0.000 0.425 415 G N -0.247 108.546 108.800 -0.012 0.000 2.742 415 G HA2 0.323 4.284 3.960 0.000 0.000 0.686 415 G HA3 0.323 4.284 3.960 0.000 0.000 0.686 415 G C -0.089 174.832 174.900 0.035 0.000 1.220 415 G CA 0.219 45.338 45.100 0.032 0.000 0.783 415 G HN 1.615 nan 8.290 nan 0.000 0.646 416 T N 0.731 115.300 114.554 0.024 0.000 2.778 416 T HA -0.151 4.199 4.350 0.000 0.000 0.269 416 T C 1.600 176.100 174.700 -0.333 0.000 1.050 416 T CA 2.659 64.661 62.100 -0.163 0.000 1.137 416 T CB -0.196 68.544 68.868 -0.213 0.000 0.860 416 T HN 0.514 nan 8.240 nan 0.000 0.468 417 Y N -0.079 120.295 120.300 0.124 0.000 2.507 417 Y HA 0.455 5.005 4.550 0.000 0.000 0.254 417 Y C 1.738 177.665 175.900 0.044 0.000 1.171 417 Y CA -0.526 57.625 58.100 0.085 0.000 1.238 417 Y CB -0.067 38.457 38.460 0.106 0.000 1.148 417 Y HN 0.239 nan 8.280 nan 0.000 0.525 418 G N 1.701 110.570 108.800 0.114 0.000 2.153 418 G HA2 -0.363 3.597 3.960 0.000 0.000 0.252 418 G HA3 -0.363 3.597 3.960 0.000 0.000 0.252 418 G C 0.534 175.460 174.900 0.044 0.000 0.994 418 G CA 0.654 45.783 45.100 0.048 0.000 0.698 418 G HN 0.539 nan 8.290 nan 0.000 0.521 419 N N -0.707 118.041 118.700 0.081 0.000 2.282 419 N HA 0.283 5.023 4.740 0.000 0.000 0.240 419 N C -0.219 175.302 175.510 0.018 0.000 1.182 419 N CA 0.091 53.176 53.050 0.058 0.000 0.874 419 N CB 0.792 39.341 38.487 0.103 0.000 1.126 419 N HN 0.256 nan 8.380 nan 0.000 0.516 420 V N 1.319 121.211 119.914 -0.036 0.000 2.459 420 V HA 0.396 4.516 4.120 0.000 0.000 0.295 420 V C 0.007 175.970 176.094 -0.218 0.000 1.029 420 V CA -0.822 61.406 62.300 -0.121 0.000 0.874 420 V CB 2.395 34.127 31.823 -0.152 0.000 0.985 420 V HN 0.208 nan 8.190 nan 0.000 0.438 421 L N 6.348 127.415 121.223 -0.261 0.000 2.272 421 L HA 0.596 4.936 4.340 0.000 0.000 0.289 421 L C 0.281 176.635 176.870 -0.860 0.000 1.032 421 L CA -0.454 54.128 54.840 -0.431 0.000 0.810 421 L CB 1.143 43.051 42.059 -0.251 0.000 1.205 421 L HN 0.760 nan 8.230 nan 0.000 0.422 422 R N 2.865 122.792 120.500 -0.955 0.000 2.532 422 R HA 0.650 4.990 4.340 0.000 0.000 0.295 422 R C -1.617 174.097 176.300 -0.977 0.000 0.968 422 R CA -0.631 54.789 56.100 -1.134 0.000 0.916 422 R CB 1.301 30.831 30.300 -1.283 0.000 1.124 422 R HN 0.176 nan 8.270 nan 0.000 0.463 423 F N 2.866 122.783 119.950 -0.055 0.000 2.445 423 F HA 0.399 4.927 4.527 0.000 0.000 0.348 423 F C -0.339 175.484 175.800 0.038 0.000 1.125 423 F CA -1.012 56.992 58.000 0.005 0.000 0.983 423 F CB 1.584 40.558 39.000 -0.044 0.000 1.198 423 F HN 0.318 nan 8.300 nan 0.000 0.436 424 L N 5.800 127.113 121.223 0.151 0.000 2.732 424 L HA 0.333 4.673 4.340 0.000 0.000 0.246 424 L C -2.394 174.487 176.870 0.019 0.000 1.407 424 L CA -1.745 53.159 54.840 0.107 0.000 0.861 424 L CB 0.723 42.869 42.059 0.145 0.000 1.161 424 L HN 0.248 nan 8.230 nan 0.000 0.510 425 P HA 0.146 nan 4.420 nan 0.000 0.269 425 P C -2.556 174.707 177.300 -0.061 0.000 1.215 425 P CA -1.195 61.819 63.100 -0.144 0.000 0.780 425 P CB -0.064 31.405 31.700 -0.385 0.000 0.898 426 P HA 0.132 nan 4.420 nan 0.000 0.272 426 P C 1.109 178.386 177.300 -0.038 0.000 1.223 426 P CA -0.086 63.001 63.100 -0.022 0.000 0.784 426 P CB 0.860 32.557 31.700 -0.005 0.000 0.923 427 L N 1.572 122.773 121.223 -0.038 0.000 2.275 427 L HA -0.128 4.212 4.340 0.000 0.000 0.215 427 L C 2.171 179.022 176.870 -0.031 0.000 1.119 427 L CA 1.664 56.480 54.840 -0.041 0.000 0.790 427 L CB -0.846 41.189 42.059 -0.039 0.000 0.919 427 L HN 0.450 nan 8.230 nan 0.000 0.443 428 S N -0.816 114.870 115.700 -0.024 0.000 2.607 428 S HA -0.029 4.441 4.470 0.000 0.000 0.224 428 S C 0.828 175.421 174.600 -0.013 0.000 0.969 428 S CA -0.277 57.913 58.200 -0.016 0.000 0.927 428 S CB -0.480 62.712 63.200 -0.012 0.000 0.772 428 S HN 0.271 nan 8.310 nan 0.000 0.533 429 M N 3.367 122.957 119.600 -0.018 0.000 2.303 429 M HA 0.302 4.782 4.480 0.000 0.000 0.350 429 M C -2.822 173.459 176.300 -0.030 0.000 1.518 429 M CA -1.971 53.320 55.300 -0.015 0.000 1.070 429 M CB -0.141 32.450 32.600 -0.014 0.000 1.910 429 M HN -0.119 nan 8.290 nan 0.000 0.458 430 P HA 0.056 nan 4.420 nan 0.000 0.268 430 P C -0.175 177.081 177.300 -0.073 0.000 1.205 430 P CA -0.051 63.016 63.100 -0.055 0.000 0.771 430 P CB 0.585 32.227 31.700 -0.096 0.000 0.858 431 D N 0.825 121.227 120.400 0.004 0.000 2.149 431 D HA -0.228 4.412 4.640 0.000 0.000 0.194 431 D C 1.728 178.045 176.300 0.029 0.000 1.001 431 D CA 1.545 55.557 54.000 0.020 0.000 0.849 431 D CB -0.561 40.267 40.800 0.048 0.000 0.939 431 D HN 0.630 nan 8.370 nan 0.000 0.449 432 H N 0.368 119.452 119.070 0.023 0.000 2.387 432 H HA -0.033 4.523 4.556 0.000 0.000 0.299 432 H C 2.224 177.574 175.328 0.036 0.000 1.090 432 H CA 0.806 56.868 56.048 0.023 0.000 1.332 432 H CB -0.735 29.035 29.762 0.014 0.000 1.386 432 H HN 0.198 nan 8.280 nan 0.000 0.516 433 L N 0.069 120.972 121.223 -0.533 0.000 2.156 433 L HA -0.098 4.242 4.340 0.000 0.000 0.208 433 L C 2.857 179.727 176.870 -0.000 0.000 1.095 433 L CA 0.452 55.136 54.840 -0.260 0.000 0.770 433 L CB -0.360 41.534 42.059 -0.274 0.000 0.914 433 L HN 0.176 nan 8.230 nan 0.000 0.439 434 L N 0.304 121.553 121.223 0.045 0.000 2.012 434 L HA -0.258 4.083 4.340 0.000 0.000 0.210 434 L C 2.122 179.083 176.870 0.151 0.000 1.073 434 L CA 1.948 56.888 54.840 0.167 0.000 0.748 434 L CB -0.625 41.454 42.059 0.033 0.000 0.891 434 L HN 0.208 nan 8.230 nan 0.000 0.431 435 D N -0.586 119.852 120.400 0.062 0.000 2.104 435 D HA -0.251 4.389 4.640 0.000 0.000 0.194 435 D C 2.072 178.392 176.300 0.034 0.000 0.994 435 D CA 1.596 55.623 54.000 0.045 0.000 0.830 435 D CB -0.038 40.788 40.800 0.044 0.000 0.959 435 D HN 0.565 nan 8.370 nan 0.000 0.452 436 E N 0.170 120.383 120.200 0.022 0.000 2.072 436 E HA -0.112 4.239 4.350 0.000 0.000 0.191 436 E C 2.175 178.734 176.600 -0.069 0.000 0.985 436 E CA 1.124 57.518 56.400 -0.010 0.000 0.801 436 E CB -0.230 29.467 29.700 -0.007 0.000 0.750 436 E HN 0.247 nan 8.360 nan 0.000 0.452 437 G N 1.107 109.835 108.800 -0.120 0.000 2.440 437 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 437 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 437 G C 1.544 176.315 174.900 -0.216 0.000 1.154 437 G CA 0.810 45.660 45.100 -0.417 0.000 0.767 437 G HN 0.203 nan 8.290 nan 0.000 0.552 438 L N 0.315 121.535 121.223 -0.005 0.000 2.109 438 L HA -0.000 4.340 4.340 0.000 0.000 0.207 438 L C 2.433 179.286 176.870 -0.027 0.000 1.086 438 L CA 0.895 55.731 54.840 -0.005 0.000 0.760 438 L CB -0.287 41.775 42.059 0.004 0.000 0.910 438 L HN 0.055 nan 8.230 nan 0.000 0.437 439 D N 0.351 120.738 120.400 -0.023 0.000 2.144 439 D HA -0.149 4.492 4.640 0.000 0.000 0.199 439 D C 2.284 178.575 176.300 -0.014 0.000 0.984 439 D CA 1.266 55.257 54.000 -0.015 0.000 0.834 439 D CB -0.050 40.745 40.800 -0.009 0.000 0.955 439 D HN 0.303 nan 8.370 nan 0.000 0.465 440 I N 0.486 121.032 120.570 -0.040 0.000 2.179 440 I HA -0.248 3.922 4.170 0.000 0.000 0.242 440 I C 2.477 178.598 176.117 0.007 0.000 1.088 440 I CA 0.674 61.952 61.300 -0.037 0.000 1.357 440 I CB -0.208 37.739 38.000 -0.087 0.000 1.051 440 I HN -0.019 nan 8.210 nan 0.000 0.409 441 L N 0.587 121.822 121.223 0.020 0.000 1.990 441 L HA -0.281 4.059 4.340 0.000 0.000 0.213 441 L C 2.920 179.919 176.870 0.216 0.000 1.072 441 L CA 1.653 56.578 54.840 0.142 0.000 0.755 441 L CB -0.800 41.331 42.059 0.120 0.000 0.889 441 L HN 0.283 nan 8.230 nan 0.000 0.432 442 A N -0.056 122.820 122.820 0.094 0.000 1.884 442 A HA -0.321 3.999 4.320 0.000 0.000 0.219 442 A C 2.477 180.129 177.584 0.114 0.000 1.197 442 A CA 2.417 54.500 52.037 0.077 0.000 0.637 442 A CB -0.998 18.009 19.000 0.011 0.000 0.827 442 A HN 0.483 nan 8.150 nan 0.000 0.450 443 A N -1.079 121.783 122.820 0.070 0.000 1.933 443 A HA 0.038 4.358 4.320 0.000 0.000 0.218 443 A C 2.235 179.852 177.584 0.056 0.000 1.175 443 A CA 1.735 53.802 52.037 0.050 0.000 0.628 443 A CB -0.847 18.165 19.000 0.020 0.000 0.814 443 A HN 0.435 nan 8.150 nan 0.000 0.444 444 V N -1.461 118.491 119.914 0.063 0.000 2.427 444 V HA -0.211 3.909 4.120 0.000 0.000 0.248 444 V C 2.249 178.326 176.094 -0.028 0.000 1.051 444 V CA 1.873 64.170 62.300 -0.005 0.000 1.048 444 V CB -0.849 30.945 31.823 -0.048 0.000 0.666 444 V HN 0.580 nan 8.190 nan 0.000 0.456 445 F N 0.564 120.508 119.950 -0.010 0.000 2.186 445 F HA -0.074 4.453 4.527 0.001 0.000 0.299 445 F C 2.380 178.176 175.800 -0.007 0.000 1.090 445 F CA 1.330 59.327 58.000 -0.005 0.000 1.307 445 F CB -0.606 38.394 39.000 0.001 0.000 1.019 445 F HN 0.103 nan 8.300 nan 0.000 0.489 446 A N -0.739 122.175 122.820 0.157 0.000 2.067 446 A HA -0.148 4.172 4.320 0.000 0.000 0.219 446 A C 2.017 179.624 177.584 0.038 0.000 1.158 446 A CA 1.660 53.746 52.037 0.082 0.000 0.661 446 A CB -0.520 18.515 19.000 0.058 0.000 0.801 446 A HN 0.422 nan 8.150 nan 0.000 0.452 447 E N -0.838 119.371 120.200 0.015 0.000 2.075 447 E HA 0.081 4.432 4.350 0.000 0.000 0.190 447 E C -0.244 176.338 176.600 -0.031 0.000 0.969 447 E CA 0.261 56.654 56.400 -0.012 0.000 0.815 447 E CB 0.223 29.909 29.700 -0.023 0.000 0.776 447 E HN 0.272 nan 8.360 nan 0.000 0.457 448 V N 2.095 121.971 119.914 -0.064 0.000 2.408 448 V HA 0.425 4.545 4.120 0.000 0.000 0.267 448 V C 0.178 176.230 176.094 -0.069 0.000 1.047 448 V CA 0.544 62.789 62.300 -0.091 0.000 0.937 448 V CB -0.275 31.448 31.823 -0.166 0.000 0.999 448 V HN 0.492 nan 8.190 nan 0.000 0.472 449 K N 0.000 120.372 120.400 -0.046 0.000 2.780 449 K HA 0.000 4.320 4.320 0.000 0.000 0.191 449 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 449 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543