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 3mka_1_H DATA FIRST_RESID -39 DATA SEQUENCE AVDLSSFTDF LRRQAPELLP AXXXXXXXXX XXXAQLPHGX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX ATIVALKYPG DATA SEQUENCE GVVMAGDRRS TQGNMISGRD VRKVYITDDY TATGIAGTAA VAVEFARLYA DATA SEQUENCE VELEHYEKLE GVPLTFAGKI NRLAIMVRGN LAAAMQGLLA LPLLAGYDIH DATA SEQUENCE ASDPQSAGRI VSFDAAGGWN IEEEGYQAVG SGSLFAKSSM KKLYSQVTDG DATA SEQUENCE DSGLRVAVEA LYDAADDDSA TGGPDLVRGI FPTAVIIDAD GAVDVPESRI DATA SEQUENCE AELARAIIES RS 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 -39 A HA 0.000 nan 4.320 nan 0.000 0.244 -39 A C 0.000 177.598 177.584 0.023 0.000 1.274 -39 A CA 0.000 52.047 52.037 0.016 0.000 0.836 -39 A CB 0.000 19.007 19.000 0.012 0.000 0.831 -38 V N 3.226 123.156 119.914 0.026 0.000 2.370 -38 V HA 0.423 4.543 4.120 -0.000 0.000 0.283 -38 V C -0.807 175.313 176.094 0.044 0.000 1.023 -38 V CA -0.644 61.674 62.300 0.031 0.000 0.857 -38 V CB 1.423 33.264 31.823 0.029 0.000 0.985 -38 V HN 0.584 nan 8.190 nan 0.000 0.443 -37 D N 3.633 124.061 120.400 0.047 0.000 2.389 -37 D HA 0.213 4.853 4.640 -0.000 0.000 0.247 -37 D C 0.379 176.721 176.300 0.070 0.000 1.128 -37 D CA 0.180 54.218 54.000 0.063 0.000 0.884 -37 D CB 1.587 42.418 40.800 0.052 0.000 1.194 -37 D HN 0.473 nan 8.370 nan 0.000 0.441 -36 L N 1.630 122.911 121.223 0.098 0.000 2.966 -36 L HA 0.061 4.401 4.340 -0.000 0.000 0.262 -36 L C 0.934 177.912 176.870 0.180 0.000 1.165 -36 L CA -0.220 54.694 54.840 0.123 0.000 0.978 -36 L CB 0.240 42.364 42.059 0.108 0.000 1.337 -36 L HN 0.387 nan 8.230 nan 0.000 0.563 -35 S N -0.169 115.629 115.700 0.164 0.000 3.586 -35 S HA -0.185 4.285 4.470 -0.000 0.000 0.309 -35 S C 0.430 175.254 174.600 0.373 0.000 1.195 -35 S CA 0.967 59.282 58.200 0.192 0.000 0.895 -35 S CB -1.355 61.875 63.200 0.051 0.000 0.983 -35 S HN 0.478 nan 8.310 nan 0.000 0.563 -34 S N -0.153 115.718 115.700 0.286 0.000 2.429 -34 S HA 0.624 5.094 4.470 -0.000 0.000 0.302 -34 S C 0.612 175.310 174.600 0.163 0.000 1.115 -34 S CA -0.713 57.623 58.200 0.227 0.000 1.095 -34 S CB 0.438 63.717 63.200 0.131 0.000 0.987 -34 S HN 0.318 nan 8.310 nan 0.000 0.474 -33 F N 4.880 124.731 119.950 -0.166 0.000 2.134 -33 F HA -0.074 4.453 4.527 -0.000 0.000 0.299 -33 F C 2.607 178.352 175.800 -0.092 0.000 1.097 -33 F CA 2.402 60.154 58.000 -0.413 0.000 1.264 -33 F CB -0.857 37.769 39.000 -0.623 0.000 1.001 -33 F HN 0.741 nan 8.300 nan 0.000 0.479 -32 T N -2.432 112.044 114.554 -0.130 0.000 2.746 -32 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 -32 T C 1.782 176.388 174.700 -0.157 0.000 1.039 -32 T CA 1.675 63.656 62.100 -0.198 0.000 1.142 -32 T CB -0.887 67.920 68.868 -0.101 0.000 0.866 -32 T HN 0.389 nan 8.240 nan 0.000 0.444 -31 D N 0.236 120.602 120.400 -0.058 0.000 2.117 -31 D HA -0.101 4.538 4.640 -0.000 0.000 0.197 -31 D C 1.722 178.003 176.300 -0.031 0.000 0.987 -31 D CA 0.939 54.923 54.000 -0.026 0.000 0.829 -31 D CB -0.503 40.317 40.800 0.034 0.000 0.961 -31 D HN 0.454 nan 8.370 nan 0.000 0.460 -30 F N 0.567 120.426 119.950 -0.151 0.000 2.134 -30 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 -30 F C 1.850 177.519 175.800 -0.218 0.000 1.097 -30 F CA 1.087 59.000 58.000 -0.145 0.000 1.264 -30 F CB -0.189 38.747 39.000 -0.106 0.000 1.001 -30 F HN -0.007 nan 8.300 nan 0.000 0.479 -29 L N 0.789 121.820 121.223 -0.320 0.000 2.046 -29 L HA -0.235 4.104 4.340 -0.000 0.000 0.208 -29 L C 2.796 179.467 176.870 -0.331 0.000 1.077 -29 L CA 1.859 56.457 54.840 -0.404 0.000 0.747 -29 L CB -0.669 41.123 42.059 -0.445 0.000 0.896 -29 L HN 0.234 nan 8.230 nan 0.000 0.432 -28 R N 0.191 120.540 120.500 -0.250 0.000 2.081 -28 R HA -0.209 4.131 4.340 -0.000 0.000 0.235 -28 R C 2.332 178.509 176.300 -0.205 0.000 1.131 -28 R CA 1.403 57.392 56.100 -0.185 0.000 0.960 -28 R CB -0.722 29.501 30.300 -0.129 0.000 0.856 -28 R HN 0.301 nan 8.270 nan 0.000 0.436 -27 R N 0.517 120.866 120.500 -0.252 0.000 2.081 -27 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 -27 R C 1.409 177.525 176.300 -0.308 0.000 1.131 -27 R CA 1.751 57.702 56.100 -0.248 0.000 0.960 -27 R CB 0.088 30.247 30.300 -0.235 0.000 0.856 -27 R HN 0.352 nan 8.270 nan 0.000 0.436 -26 Q N -1.030 118.471 119.800 -0.498 0.000 2.423 -26 Q HA 0.258 4.598 4.340 -0.000 0.000 0.231 -26 Q C 0.071 175.894 176.000 -0.294 0.000 0.894 -26 Q CA 0.857 56.403 55.803 -0.429 0.000 0.938 -26 Q CB 1.195 29.547 28.738 -0.642 0.000 1.079 -26 Q HN 0.339 nan 8.270 nan 0.000 0.552 -25 A N 2.002 124.635 122.820 -0.311 0.000 3.159 -25 A HA 0.486 4.806 4.320 -0.000 0.000 0.330 -25 A C -2.121 175.367 177.584 -0.159 0.000 1.032 -25 A CA -1.160 50.768 52.037 -0.181 0.000 0.841 -25 A CB 0.670 19.592 19.000 -0.130 0.000 1.093 -25 A HN -0.101 nan 8.150 nan 0.000 0.478 -24 P HA -0.130 nan 4.420 nan 0.000 0.217 -24 P C 1.044 178.299 177.300 -0.075 0.000 1.150 -24 P CA 1.290 64.327 63.100 -0.106 0.000 0.832 -24 P CB 0.389 32.037 31.700 -0.087 0.000 0.787 -23 E N -0.337 119.827 120.200 -0.060 0.000 2.118 -23 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 -23 E C 1.962 178.544 176.600 -0.030 0.000 0.992 -23 E CA 0.941 57.319 56.400 -0.037 0.000 0.804 -23 E CB -1.097 28.587 29.700 -0.027 0.000 0.741 -23 E HN 0.226 nan 8.360 nan 0.000 0.458 -22 L N 0.074 121.273 121.223 -0.040 0.000 2.083 -22 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 -22 L C 0.494 177.346 176.870 -0.031 0.000 1.083 -22 L CA -0.007 54.817 54.840 -0.026 0.000 0.752 -22 L CB -0.431 41.609 42.059 -0.033 0.000 0.899 -22 L HN 0.161 nan 8.230 nan 0.000 0.433 -21 L N 0.605 121.794 121.223 -0.058 0.000 2.485 -21 L HA 0.028 4.368 4.340 -0.000 0.000 0.275 -21 L C -0.978 175.884 176.870 -0.014 0.000 1.207 -21 L CA -0.660 54.149 54.840 -0.052 0.000 0.855 -21 L CB -0.302 41.713 42.059 -0.073 0.000 1.114 -21 L HN -0.166 nan 8.230 nan 0.000 0.485 -20 P HA -0.034 nan 4.420 nan 0.000 0.217 -20 P C 0.264 177.591 177.300 0.044 0.000 1.150 -20 P CA 0.916 64.045 63.100 0.049 0.000 0.832 -20 P CB 0.143 31.910 31.700 0.111 0.000 0.787 -5 Q N -0.346 119.468 119.800 0.024 0.000 2.857 -5 Q HA 0.774 5.114 4.340 -0.000 0.000 0.319 -5 Q C -1.367 174.660 176.000 0.046 0.000 0.963 -5 Q CA -1.049 54.765 55.803 0.019 0.000 0.770 -5 Q CB 0.977 29.714 28.738 -0.002 0.000 1.492 -5 Q HN 0.447 nan 8.270 nan 0.000 0.493 -4 L N 0.750 122.001 121.223 0.047 0.000 2.421 -4 L HA 0.503 4.842 4.340 -0.000 0.000 0.263 -4 L C -2.189 174.767 176.870 0.142 0.000 1.122 -4 L CA -1.978 52.902 54.840 0.067 0.000 0.804 -4 L CB -0.134 41.950 42.059 0.042 0.000 1.150 -4 L HN 0.585 nan 8.230 nan 0.000 0.457 -3 P HA 0.170 nan 4.420 nan 0.000 0.267 -3 P C -1.130 176.245 177.300 0.125 0.000 1.209 -3 P CA 0.414 63.564 63.100 0.084 0.000 0.763 -3 P CB 0.232 31.953 31.700 0.035 0.000 0.816 -2 H N 1.189 120.258 119.070 -0.002 0.000 2.960 -2 H HA 0.812 5.367 4.556 -0.000 0.000 0.323 -2 H C -0.072 175.255 175.328 -0.001 0.000 1.326 -2 H CA -0.873 55.172 56.048 -0.005 0.000 1.124 -2 H CB 0.860 30.617 29.762 -0.009 0.000 1.853 -2 H HN 0.734 nan 8.280 nan 0.000 0.536 302 T N 1.261 115.837 114.554 0.037 0.000 2.881 302 T HA 0.711 5.061 4.350 -0.000 0.000 0.290 302 T C -0.695 174.036 174.700 0.051 0.000 1.000 302 T CA -0.155 61.976 62.100 0.051 0.000 0.978 302 T CB 0.813 69.720 68.868 0.065 0.000 0.997 302 T HN 0.564 nan 8.240 nan 0.000 0.443 303 I N 2.906 123.511 120.570 0.058 0.000 2.619 303 I HA 0.642 4.812 4.170 -0.000 0.000 0.292 303 I C -0.478 175.684 176.117 0.076 0.000 1.100 303 I CA -1.351 59.986 61.300 0.062 0.000 1.043 303 I CB 2.211 40.247 38.000 0.060 0.000 1.239 303 I HN 0.428 nan 8.210 nan 0.000 0.420 304 V N 1.977 121.941 119.914 0.082 0.000 3.001 304 V HA 1.046 5.166 4.120 -0.000 0.000 0.314 304 V C -0.535 175.622 176.094 0.105 0.000 1.099 304 V CA -0.660 61.698 62.300 0.096 0.000 0.989 304 V CB 1.838 33.718 31.823 0.096 0.000 1.040 304 V HN 0.910 nan 8.190 nan 0.000 0.434 305 A N 3.379 126.271 122.820 0.120 0.000 2.517 305 A HA 0.915 5.235 4.320 -0.000 0.000 0.297 305 A C -1.269 176.403 177.584 0.146 0.000 1.050 305 A CA -0.491 51.623 52.037 0.128 0.000 0.694 305 A CB 1.570 20.641 19.000 0.120 0.000 1.277 305 A HN 2.191 nan 8.150 nan 0.000 0.400 306 L N -1.123 120.202 121.223 0.170 0.000 2.469 306 L HA 0.792 5.131 4.340 -0.000 0.000 0.256 306 L C -0.711 176.294 176.870 0.226 0.000 1.006 306 L CA -0.892 54.071 54.840 0.205 0.000 0.832 306 L CB 1.473 43.693 42.059 0.268 0.000 1.421 306 L HN 0.488 nan 8.230 nan 0.000 0.410 307 K N 1.260 121.804 120.400 0.241 0.000 2.183 307 K HA 0.613 4.933 4.320 -0.000 0.000 0.274 307 K C -1.495 175.278 176.600 0.288 0.000 1.009 307 K CA -0.548 55.844 56.287 0.175 0.000 0.888 307 K CB 1.413 33.986 32.500 0.121 0.000 1.078 307 K HN 0.726 nan 8.250 nan 0.000 0.459 308 Y N 0.051 120.446 120.300 0.159 0.000 2.570 308 Y HA 0.557 5.107 4.550 -0.000 0.000 0.345 308 Y C -2.956 172.990 175.900 0.077 0.000 1.014 308 Y CA -3.849 54.310 58.100 0.098 0.000 1.063 308 Y CB 0.487 38.986 38.460 0.065 0.000 1.272 308 Y HN 0.397 nan 8.280 nan 0.000 0.477 309 P HA 0.171 nan 4.420 nan 0.000 0.263 309 P C 0.671 178.018 177.300 0.079 0.000 1.195 309 P CA 2.189 65.361 63.100 0.120 0.000 0.762 309 P CB 0.680 32.465 31.700 0.141 0.000 0.799 310 G N 2.013 110.798 108.800 -0.024 0.000 2.168 310 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.263 310 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.263 310 G C 0.407 175.142 174.900 -0.274 0.000 0.977 310 G CA -0.116 44.972 45.100 -0.020 0.000 0.659 310 G HN 0.957 nan 8.290 nan 0.000 0.533 311 G N -2.486 105.855 108.800 -0.764 0.000 2.623 311 G HA2 0.712 4.672 3.960 -0.000 0.000 0.290 311 G HA3 0.712 4.672 3.960 -0.000 0.000 0.290 311 G C -1.554 172.764 174.900 -0.970 0.000 1.437 311 G CA 0.217 44.617 45.100 -1.167 0.000 0.798 311 G HN 1.368 nan 8.290 nan 0.000 0.488 312 V N -0.581 119.111 119.914 -0.370 0.000 2.925 312 V HA 0.838 4.958 4.120 -0.000 0.000 0.311 312 V C -1.035 175.157 176.094 0.164 0.000 1.104 312 V CA -0.675 61.602 62.300 -0.040 0.000 0.954 312 V CB 1.908 33.753 31.823 0.036 0.000 1.022 312 V HN 1.299 nan 8.190 nan 0.000 0.427 313 V N 7.161 127.209 119.914 0.224 0.000 2.962 313 V HA 0.832 4.952 4.120 -0.000 0.000 0.313 313 V C -0.830 175.357 176.094 0.154 0.000 1.099 313 V CA -0.546 61.878 62.300 0.206 0.000 0.971 313 V CB 2.039 33.998 31.823 0.225 0.000 1.028 313 V HN 1.073 nan 8.190 nan 0.000 0.430 314 M N 5.620 125.294 119.600 0.124 0.000 2.371 314 M HA 0.881 5.361 4.480 -0.000 0.000 0.287 314 M C -1.425 174.924 176.300 0.081 0.000 1.149 314 M CA -0.250 55.115 55.300 0.107 0.000 0.929 314 M CB 1.941 34.608 32.600 0.110 0.000 1.683 314 M HN 1.079 nan 8.290 nan 0.000 0.470 315 A N 2.686 125.550 122.820 0.075 0.000 2.539 315 A HA 0.999 5.319 4.320 -0.000 0.000 0.296 315 A C -0.938 176.676 177.584 0.050 0.000 1.073 315 A CA -0.299 51.772 52.037 0.057 0.000 0.700 315 A CB 1.954 20.992 19.000 0.064 0.000 1.296 315 A HN 1.080 nan 8.150 nan 0.000 0.405 316 G N 0.421 109.241 108.800 0.033 0.000 2.690 316 G HA2 0.587 4.547 3.960 -0.000 0.000 0.293 316 G HA3 0.587 4.547 3.960 -0.000 0.000 0.293 316 G C -1.072 173.842 174.900 0.024 0.000 1.399 316 G CA -0.170 44.946 45.100 0.027 0.000 0.890 316 G HN 0.920 nan 8.290 nan 0.000 0.485 317 D N -0.695 119.719 120.400 0.023 0.000 2.445 317 D HA 0.240 4.880 4.640 -0.000 0.000 0.260 317 D C 0.012 176.311 176.300 -0.001 0.000 1.243 317 D CA -0.538 53.472 54.000 0.017 0.000 1.032 317 D CB 1.412 42.220 40.800 0.013 0.000 1.090 317 D HN 0.250 nan 8.370 nan 0.000 0.544 318 R N -0.688 119.806 120.500 -0.010 0.000 2.476 318 R HA 0.148 4.488 4.340 -0.000 0.000 0.276 318 R C 0.694 176.978 176.300 -0.027 0.000 0.941 318 R CA -0.415 55.674 56.100 -0.019 0.000 1.088 318 R CB 0.054 30.341 30.300 -0.022 0.000 1.216 318 R HN 0.484 nan 8.270 nan 0.000 0.533 319 R N 0.712 121.192 120.500 -0.032 0.000 2.500 319 R HA 0.322 4.662 4.340 -0.000 0.000 0.275 319 R C -0.736 175.533 176.300 -0.052 0.000 1.051 319 R CA 0.067 56.140 56.100 -0.045 0.000 1.088 319 R CB 1.057 31.325 30.300 -0.053 0.000 1.063 319 R HN -0.108 nan 8.270 nan 0.000 0.511 320 S N 1.356 117.019 115.700 -0.062 0.000 2.614 320 S HA 0.403 4.873 4.470 -0.000 0.000 0.288 320 S C -1.296 173.236 174.600 -0.114 0.000 1.137 320 S CA -0.614 57.537 58.200 -0.081 0.000 0.992 320 S CB 1.365 64.540 63.200 -0.042 0.000 1.026 320 S HN 0.731 nan 8.310 nan 0.000 0.486 321 T N 1.988 116.415 114.554 -0.211 0.000 2.908 321 T HA 0.627 4.977 4.350 -0.000 0.000 0.290 321 T C -0.927 173.652 174.700 -0.202 0.000 1.034 321 T CA -0.817 61.160 62.100 -0.205 0.000 1.010 321 T CB 1.681 70.416 68.868 -0.220 0.000 1.068 321 T HN 0.534 nan 8.240 nan 0.000 0.481 322 Q N 1.184 120.946 119.800 -0.064 0.000 2.558 322 Q HA 0.504 4.844 4.340 -0.000 0.000 0.252 322 Q C 0.742 176.773 176.000 0.051 0.000 1.015 322 Q CA -0.203 55.623 55.803 0.037 0.000 0.720 322 Q CB 1.052 29.812 28.738 0.036 0.000 1.215 322 Q HN 1.299 nan 8.270 nan 0.000 0.500 323 G N 2.804 111.672 108.800 0.113 0.000 2.523 323 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.271 323 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.271 323 G C 0.520 175.443 174.900 0.039 0.000 1.146 323 G CA 0.207 45.358 45.100 0.085 0.000 0.961 323 G HN 0.564 nan 8.290 nan 0.000 0.549 324 N N 0.673 119.384 118.700 0.019 0.000 2.392 324 N HA 0.177 4.916 4.740 -0.000 0.000 0.177 324 N C 1.172 176.674 175.510 -0.013 0.000 1.066 324 N CA 0.396 53.446 53.050 0.001 0.000 0.895 324 N CB -0.025 38.463 38.487 0.002 0.000 0.988 324 N HN 0.543 nan 8.380 nan 0.000 0.457 325 M N 0.960 120.554 119.600 -0.010 0.000 2.233 325 M HA 0.204 4.684 4.480 -0.000 0.000 0.350 325 M C 0.184 176.464 176.300 -0.032 0.000 1.176 325 M CA 0.068 55.357 55.300 -0.017 0.000 1.150 325 M CB 1.369 33.964 32.600 -0.009 0.000 1.530 325 M HN -0.173 nan 8.290 nan 0.000 0.459 326 I N 2.406 122.956 120.570 -0.034 0.000 2.379 326 I HA -0.006 4.163 4.170 -0.000 0.000 0.290 326 I C 1.051 177.148 176.117 -0.034 0.000 1.063 326 I CA 0.037 61.311 61.300 -0.043 0.000 1.351 326 I CB 0.924 38.899 38.000 -0.041 0.000 1.410 326 I HN 0.866 nan 8.210 nan 0.000 0.505 327 S N 3.754 119.431 115.700 -0.038 0.000 2.483 327 S HA 0.240 4.710 4.470 -0.000 0.000 0.221 327 S C 0.754 175.342 174.600 -0.020 0.000 1.030 327 S CA -0.021 58.166 58.200 -0.023 0.000 0.925 327 S CB 0.528 63.718 63.200 -0.017 0.000 0.795 327 S HN 0.678 nan 8.310 nan 0.000 0.511 328 G N 0.890 109.673 108.800 -0.028 0.000 2.706 328 G HA2 0.588 4.548 3.960 -0.000 0.000 0.297 328 G HA3 0.588 4.548 3.960 -0.000 0.000 0.297 328 G C -0.244 174.638 174.900 -0.029 0.000 1.403 328 G CA -1.110 43.977 45.100 -0.021 0.000 0.954 328 G HN 0.248 nan 8.290 nan 0.000 0.500 329 R N -0.164 120.320 120.500 -0.027 0.000 2.531 329 R HA 0.250 4.590 4.340 -0.000 0.000 0.316 329 R C 0.132 176.412 176.300 -0.034 0.000 0.955 329 R CA 0.180 56.258 56.100 -0.037 0.000 1.120 329 R CB 0.678 30.951 30.300 -0.045 0.000 1.361 329 R HN 0.466 nan 8.270 nan 0.000 0.534 330 D N 0.486 120.875 120.400 -0.018 0.000 2.469 330 D HA 0.033 4.673 4.640 -0.000 0.000 0.213 330 D C 0.313 176.615 176.300 0.002 0.000 1.135 330 D CA -0.247 53.748 54.000 -0.008 0.000 0.834 330 D CB 0.186 40.987 40.800 0.001 0.000 1.009 330 D HN -0.099 nan 8.370 nan 0.000 0.507 331 V N 1.702 121.617 119.914 0.002 0.000 2.678 331 V HA -0.126 3.994 4.120 -0.000 0.000 0.304 331 V C 0.851 176.940 176.094 -0.008 0.000 1.086 331 V CA 0.460 62.767 62.300 0.011 0.000 1.246 331 V CB -0.358 31.470 31.823 0.008 0.000 0.861 331 V HN 0.196 nan 8.190 nan 0.000 0.491 332 R N 4.561 125.054 120.500 -0.012 0.000 2.312 332 R HA 0.408 4.748 4.340 -0.000 0.000 0.311 332 R C 0.448 176.631 176.300 -0.195 0.000 1.004 332 R CA -0.537 55.487 56.100 -0.126 0.000 0.902 332 R CB 0.701 30.899 30.300 -0.169 0.000 1.073 332 R HN 0.719 nan 8.270 nan 0.000 0.457 333 K N 2.340 122.605 120.400 -0.225 0.000 2.438 333 K HA 0.200 4.520 4.320 -0.000 0.000 0.206 333 K C -0.754 175.738 176.600 -0.179 0.000 1.081 333 K CA -0.108 56.099 56.287 -0.134 0.000 1.053 333 K CB 1.640 34.121 32.500 -0.032 0.000 0.908 333 K HN 0.229 nan 8.250 nan 0.000 0.556 334 V N 1.924 121.633 119.914 -0.342 0.000 2.448 334 V HA 0.385 4.505 4.120 -0.000 0.000 0.295 334 V C -1.254 174.592 176.094 -0.413 0.000 1.025 334 V CA -0.796 61.378 62.300 -0.210 0.000 0.859 334 V CB 0.821 32.590 31.823 -0.090 0.000 0.988 334 V HN 0.042 nan 8.190 nan 0.000 0.431 335 Y N 3.491 123.842 120.300 0.085 0.000 2.477 335 Y HA 0.580 5.130 4.550 -0.000 0.000 0.347 335 Y C 0.156 176.111 175.900 0.092 0.000 0.981 335 Y CA -1.027 57.123 58.100 0.083 0.000 1.033 335 Y CB 1.921 40.434 38.460 0.088 0.000 1.245 335 Y HN 0.466 nan 8.280 nan 0.000 0.455 336 I N 2.667 123.394 120.570 0.261 0.000 2.452 336 I HA 0.058 4.228 4.170 -0.000 0.000 0.287 336 I C 0.872 177.090 176.117 0.167 0.000 1.079 336 I CA 0.299 61.700 61.300 0.168 0.000 1.387 336 I CB 1.022 39.085 38.000 0.105 0.000 1.404 336 I HN 0.840 nan 8.210 nan 0.000 0.522 337 T N 0.227 114.881 114.554 0.168 0.000 3.022 337 T HA 0.156 4.506 4.350 -0.000 0.000 0.250 337 T C 0.030 174.760 174.700 0.049 0.000 1.060 337 T CA -0.100 62.081 62.100 0.135 0.000 1.013 337 T CB -0.073 68.945 68.868 0.251 0.000 0.982 337 T HN 0.738 nan 8.240 nan 0.000 0.508 338 D N -0.680 119.756 120.400 0.061 0.000 2.738 338 D HA 0.098 4.738 4.640 -0.000 0.000 0.308 338 D C -0.496 175.815 176.300 0.020 0.000 1.311 338 D CA -0.651 53.369 54.000 0.033 0.000 0.799 338 D CB 0.075 40.896 40.800 0.034 0.000 1.332 338 D HN -0.164 nan 8.370 nan 0.000 0.441 339 D N -1.084 119.305 120.400 -0.018 0.000 2.265 339 D HA -0.128 4.512 4.640 -0.000 0.000 0.208 339 D C 0.233 176.247 176.300 -0.478 0.000 0.977 339 D CA 1.365 55.237 54.000 -0.214 0.000 0.871 339 D CB 0.261 40.929 40.800 -0.220 0.000 0.925 339 D HN 0.335 nan 8.370 nan 0.000 0.485 340 Y N -0.371 119.988 120.300 0.098 0.000 2.707 340 Y HA 0.140 4.690 4.550 -0.000 0.000 0.249 340 Y C 0.406 176.413 175.900 0.178 0.000 1.166 340 Y CA -0.382 57.798 58.100 0.134 0.000 1.184 340 Y CB 0.934 39.478 38.460 0.140 0.000 1.240 340 Y HN -0.193 nan 8.280 nan 0.000 0.547 341 T N -1.815 112.886 114.554 0.245 0.000 2.894 341 T HA 0.908 5.258 4.350 -0.000 0.000 0.309 341 T C -0.947 173.887 174.700 0.224 0.000 1.208 341 T CA -0.707 61.560 62.100 0.278 0.000 1.016 341 T CB 2.018 71.095 68.868 0.348 0.000 1.192 341 T HN 0.090 nan 8.240 nan 0.000 0.491 342 A N 1.615 124.576 122.820 0.235 0.000 2.498 342 A HA 0.964 5.284 4.320 -0.000 0.000 0.298 342 A C -0.040 177.680 177.584 0.226 0.000 1.075 342 A CA -0.750 51.415 52.037 0.213 0.000 0.714 342 A CB 1.693 20.792 19.000 0.165 0.000 1.299 342 A HN 1.639 nan 8.150 nan 0.000 0.407 343 T N -1.050 113.639 114.554 0.226 0.000 2.876 343 T HA 0.755 5.104 4.350 -0.000 0.000 0.289 343 T C -0.062 174.737 174.700 0.165 0.000 1.014 343 T CA -0.107 62.106 62.100 0.189 0.000 0.986 343 T CB 1.732 70.696 68.868 0.160 0.000 1.021 343 T HN 1.566 nan 8.240 nan 0.000 0.458 344 G N 2.203 111.080 108.800 0.129 0.000 2.478 344 G HA2 0.677 4.637 3.960 -0.000 0.000 0.317 344 G HA3 0.677 4.637 3.960 -0.000 0.000 0.317 344 G C -0.894 174.058 174.900 0.086 0.000 1.259 344 G CA -0.945 44.212 45.100 0.095 0.000 0.933 344 G HN 0.901 nan 8.290 nan 0.000 0.478 345 I N 1.432 122.046 120.570 0.074 0.000 2.509 345 I HA 0.635 4.805 4.170 -0.000 0.000 0.293 345 I C 0.289 176.417 176.117 0.018 0.000 1.020 345 I CA -0.943 60.379 61.300 0.037 0.000 1.088 345 I CB 2.280 40.293 38.000 0.021 0.000 1.267 345 I HN 0.567 nan 8.210 nan 0.000 0.430 346 A N 3.903 126.725 122.820 0.002 0.000 2.354 346 A HA 1.017 5.336 4.320 -0.000 0.000 0.321 346 A C 0.095 177.668 177.584 -0.018 0.000 1.125 346 A CA 0.057 52.099 52.037 0.008 0.000 0.799 346 A CB 1.578 20.593 19.000 0.025 0.000 1.293 346 A HN 1.098 nan 8.150 nan 0.000 0.452 347 G N -0.712 108.094 108.800 0.010 0.000 2.265 347 G HA2 0.258 4.218 3.960 -0.000 0.000 0.246 347 G HA3 0.258 4.218 3.960 -0.000 0.000 0.246 347 G C -0.277 174.644 174.900 0.034 0.000 1.299 347 G CA -0.198 44.903 45.100 0.000 0.000 1.117 347 G HN 1.238 nan 8.290 nan 0.000 0.485 348 T N 1.971 116.526 114.554 0.002 0.000 2.829 348 T HA 0.452 4.802 4.350 -0.000 0.000 0.293 348 T C 1.821 176.532 174.700 0.018 0.000 0.970 348 T CA 1.079 63.199 62.100 0.032 0.000 1.168 348 T CB 1.161 70.025 68.868 -0.007 0.000 0.911 348 T HN 1.643 nan 8.240 nan 0.000 0.535 349 A N 4.137 126.985 122.820 0.046 0.000 1.903 349 A HA -0.099 4.220 4.320 -0.000 0.000 0.219 349 A C 2.562 180.168 177.584 0.038 0.000 1.191 349 A CA 2.020 54.080 52.037 0.039 0.000 0.638 349 A CB -1.119 17.906 19.000 0.041 0.000 0.823 349 A HN 0.952 nan 8.150 nan 0.000 0.451 350 A N -0.689 122.152 122.820 0.036 0.000 1.883 350 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 350 A C 2.215 179.822 177.584 0.040 0.000 1.186 350 A CA 1.993 54.054 52.037 0.041 0.000 0.624 350 A CB -1.068 17.954 19.000 0.038 0.000 0.822 350 A HN 0.546 nan 8.150 nan 0.000 0.444 351 V N -0.230 119.686 119.914 0.004 0.000 2.490 351 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 351 V C 2.899 178.931 176.094 -0.103 0.000 1.061 351 V CA 1.752 64.033 62.300 -0.031 0.000 1.064 351 V CB -1.204 30.552 31.823 -0.111 0.000 0.670 351 V HN 0.611 nan 8.190 nan 0.000 0.461 352 A N -0.717 122.047 122.820 -0.094 0.000 2.014 352 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 352 A C 2.363 180.001 177.584 0.090 0.000 1.163 352 A CA 1.625 53.615 52.037 -0.079 0.000 0.652 352 A CB -0.348 18.627 19.000 -0.041 0.000 0.808 352 A HN 0.331 nan 8.150 nan 0.000 0.449 353 V N -0.185 119.798 119.914 0.114 0.000 2.649 353 V HA -0.113 4.007 4.120 -0.000 0.000 0.248 353 V C 2.097 178.265 176.094 0.123 0.000 1.054 353 V CA 1.931 64.316 62.300 0.143 0.000 1.073 353 V CB -0.373 31.526 31.823 0.126 0.000 0.699 353 V HN 0.675 nan 8.190 nan 0.000 0.463 354 E N -0.497 119.797 120.200 0.157 0.000 2.106 354 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 354 E C 2.040 178.794 176.600 0.257 0.000 0.984 354 E CA 1.473 57.979 56.400 0.176 0.000 0.806 354 E CB -0.178 29.643 29.700 0.202 0.000 0.750 354 E HN 0.606 nan 8.360 nan 0.000 0.458 355 F N 0.962 120.927 119.950 0.025 0.000 2.146 355 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 355 F C 2.374 178.204 175.800 0.051 0.000 1.096 355 F CA 1.090 59.104 58.000 0.023 0.000 1.275 355 F CB -0.644 38.349 39.000 -0.011 0.000 1.008 355 F HN -0.020 nan 8.300 nan 0.000 0.480 356 A N -0.441 122.536 122.820 0.262 0.000 1.898 356 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 356 A C 2.353 179.988 177.584 0.085 0.000 1.181 356 A CA 1.631 53.779 52.037 0.185 0.000 0.620 356 A CB -0.683 18.421 19.000 0.172 0.000 0.819 356 A HN 0.303 nan 8.150 nan 0.000 0.442 357 R N -1.014 119.490 120.500 0.007 0.000 2.062 357 R HA -0.104 4.235 4.340 -0.000 0.000 0.231 357 R C 2.115 178.424 176.300 0.014 0.000 1.136 357 R CA 1.608 57.687 56.100 -0.035 0.000 0.948 357 R CB -0.450 29.824 30.300 -0.044 0.000 0.845 357 R HN 0.443 nan 8.270 nan 0.000 0.430 358 L N -0.016 121.240 121.223 0.054 0.000 2.012 358 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 358 L C 2.065 178.982 176.870 0.078 0.000 1.073 358 L CA 1.842 56.725 54.840 0.072 0.000 0.748 358 L CB -0.822 41.250 42.059 0.022 0.000 0.891 358 L HN 0.250 nan 8.230 nan 0.000 0.431 359 Y N 0.059 120.321 120.300 -0.064 0.000 2.274 359 Y HA -0.191 4.359 4.550 -0.000 0.000 0.290 359 Y C 2.268 178.146 175.900 -0.036 0.000 1.145 359 Y CA 1.373 59.434 58.100 -0.065 0.000 1.203 359 Y CB -0.535 37.890 38.460 -0.058 0.000 0.984 359 Y HN 0.287 nan 8.280 nan 0.000 0.533 360 A N -1.118 121.676 122.820 -0.044 0.000 1.929 360 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 360 A C 2.353 179.839 177.584 -0.165 0.000 1.176 360 A CA 1.587 53.544 52.037 -0.132 0.000 0.628 360 A CB -1.146 17.825 19.000 -0.049 0.000 0.816 360 A HN 0.280 nan 8.150 nan 0.000 0.444 361 V N 0.173 119.996 119.914 -0.151 0.000 2.307 361 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 361 V C 2.570 178.531 176.094 -0.223 0.000 1.045 361 V CA 2.410 64.560 62.300 -0.250 0.000 1.024 361 V CB -0.660 30.935 31.823 -0.380 0.000 0.651 361 V HN 0.801 nan 8.190 nan 0.000 0.449 362 E N -0.029 120.098 120.200 -0.123 0.000 2.118 362 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 362 E C 1.934 178.493 176.600 -0.068 0.000 0.992 362 E CA 1.507 57.885 56.400 -0.037 0.000 0.804 362 E CB -0.203 29.493 29.700 -0.007 0.000 0.741 362 E HN 0.380 nan 8.360 nan 0.000 0.458 363 L N 0.868 121.961 121.223 -0.216 0.000 2.044 363 L HA -0.022 4.318 4.340 -0.000 0.000 0.205 363 L C 2.348 179.191 176.870 -0.045 0.000 1.075 363 L CA 2.012 56.732 54.840 -0.200 0.000 0.747 363 L CB -0.720 41.122 42.059 -0.361 0.000 0.903 363 L HN 0.261 nan 8.230 nan 0.000 0.435 364 E N -1.825 118.340 120.200 -0.060 0.000 2.208 364 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 364 E C 2.106 178.714 176.600 0.013 0.000 0.988 364 E CA 0.752 57.137 56.400 -0.026 0.000 0.828 364 E CB 0.056 29.718 29.700 -0.063 0.000 0.763 364 E HN 0.584 nan 8.360 nan 0.000 0.478 365 H N -0.952 118.057 119.070 -0.102 0.000 2.321 365 H HA -0.186 4.370 4.556 -0.000 0.000 0.300 365 H C 1.765 177.094 175.328 0.000 0.000 1.087 365 H CA 2.122 58.115 56.048 -0.091 0.000 1.319 365 H CB -0.272 29.427 29.762 -0.106 0.000 1.379 365 H HN 0.265 nan 8.280 nan 0.000 0.501 366 Y N 0.914 121.241 120.300 0.045 0.000 2.274 366 Y HA -0.155 4.395 4.550 -0.000 0.000 0.290 366 Y C 2.547 178.413 175.900 -0.056 0.000 1.145 366 Y CA 1.819 59.913 58.100 -0.011 0.000 1.203 366 Y CB 0.004 38.467 38.460 0.006 0.000 0.984 366 Y HN 0.414 nan 8.280 nan 0.000 0.533 367 E N 0.055 120.336 120.200 0.135 0.000 2.072 367 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 367 E C 1.937 178.494 176.600 -0.072 0.000 0.982 367 E CA 1.036 57.471 56.400 0.058 0.000 0.803 367 E CB 0.019 29.761 29.700 0.070 0.000 0.755 367 E HN 0.459 nan 8.360 nan 0.000 0.453 368 K N 0.199 120.534 120.400 -0.107 0.000 2.148 368 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 368 K C 2.231 178.704 176.600 -0.211 0.000 1.050 368 K CA 0.823 57.022 56.287 -0.146 0.000 0.942 368 K CB 0.019 32.425 32.500 -0.156 0.000 0.724 368 K HN 0.204 nan 8.250 nan 0.000 0.446 369 L N 0.850 121.892 121.223 -0.300 0.000 2.072 369 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 369 L C 1.684 178.372 176.870 -0.304 0.000 1.079 369 L CA 1.001 55.649 54.840 -0.321 0.000 0.752 369 L CB -0.068 41.760 42.059 -0.386 0.000 0.906 369 L HN 0.122 nan 8.230 nan 0.000 0.436 370 E N -0.220 119.742 120.200 -0.396 0.000 2.481 370 E HA 0.117 4.466 4.350 -0.000 0.000 0.198 370 E C 1.415 177.896 176.600 -0.199 0.000 1.027 370 E CA 0.642 56.820 56.400 -0.370 0.000 0.900 370 E CB 0.645 29.938 29.700 -0.679 0.000 0.993 370 E HN 0.416 nan 8.360 nan 0.000 0.482 371 G N 1.392 110.105 108.800 -0.145 0.000 2.180 371 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.263 371 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.263 371 G C 0.236 175.123 174.900 -0.021 0.000 0.989 371 G CA 0.919 45.977 45.100 -0.071 0.000 0.692 371 G HN 0.311 nan 8.290 nan 0.000 0.526 372 V N 0.819 120.735 119.914 0.005 0.000 2.969 372 V HA 0.729 4.849 4.120 -0.000 0.000 0.304 372 V C -2.274 173.926 176.094 0.178 0.000 1.192 372 V CA -1.489 60.859 62.300 0.081 0.000 0.962 372 V CB 2.734 34.605 31.823 0.081 0.000 1.045 372 V HN 0.085 nan 8.190 nan 0.000 0.428 373 P HA 0.200 nan 4.420 nan 0.000 0.274 373 P C -0.635 176.768 177.300 0.173 0.000 1.237 373 P CA -0.356 62.854 63.100 0.184 0.000 0.793 373 P CB 0.799 32.580 31.700 0.135 0.000 0.977 374 L N 2.166 123.408 121.223 0.032 0.000 2.467 374 L HA 0.121 4.460 4.340 -0.000 0.000 0.270 374 L C 1.435 178.289 176.870 -0.025 0.000 1.205 374 L CA 0.619 55.360 54.840 -0.165 0.000 0.828 374 L CB -0.426 41.411 42.059 -0.370 0.000 1.101 374 L HN 0.566 nan 8.230 nan 0.000 0.479 375 T N -0.391 114.146 114.554 -0.028 0.000 2.813 375 T HA 0.067 4.417 4.350 -0.000 0.000 0.297 375 T C 1.227 175.940 174.700 0.022 0.000 1.036 375 T CA -0.205 61.937 62.100 0.070 0.000 1.044 375 T CB 0.215 69.104 68.868 0.035 0.000 0.993 375 T HN 0.385 nan 8.240 nan 0.000 0.535 376 F N 1.852 121.804 119.950 0.004 0.000 2.065 376 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 376 F C 2.701 178.461 175.800 -0.068 0.000 1.112 376 F CA 2.049 60.035 58.000 -0.023 0.000 1.212 376 F CB -1.165 37.817 39.000 -0.030 0.000 0.975 376 F HN 0.763 nan 8.300 nan 0.000 0.476 377 A N -0.047 122.693 122.820 -0.134 0.000 1.986 377 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 377 A C 2.445 179.837 177.584 -0.320 0.000 1.171 377 A CA 1.855 53.735 52.037 -0.261 0.000 0.640 377 A CB -1.792 17.131 19.000 -0.127 0.000 0.811 377 A HN 0.551 nan 8.150 nan 0.000 0.451 378 G N -0.671 107.981 108.800 -0.247 0.000 2.430 378 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.216 378 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.216 378 G C 1.624 176.359 174.900 -0.275 0.000 1.146 378 G CA 0.808 45.759 45.100 -0.249 0.000 0.793 378 G HN 0.583 nan 8.290 nan 0.000 0.537 379 K N -0.023 120.193 120.400 -0.306 0.000 2.097 379 K HA 0.069 4.389 4.320 -0.000 0.000 0.206 379 K C 2.328 178.821 176.600 -0.179 0.000 1.049 379 K CA 0.723 56.873 56.287 -0.227 0.000 0.933 379 K CB -0.180 32.171 32.500 -0.249 0.000 0.717 379 K HN 0.307 nan 8.250 nan 0.000 0.442 380 I N 1.534 121.863 120.570 -0.402 0.000 2.202 380 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 380 I C 2.363 178.314 176.117 -0.276 0.000 1.091 380 I CA 0.964 62.066 61.300 -0.329 0.000 1.368 380 I CB -0.321 37.307 38.000 -0.620 0.000 1.058 380 I HN 0.249 nan 8.210 nan 0.000 0.410 381 N N 0.804 119.282 118.700 -0.371 0.000 2.205 381 N HA -0.224 4.516 4.740 -0.000 0.000 0.186 381 N C 2.000 177.442 175.510 -0.112 0.000 1.015 381 N CA 1.318 54.216 53.050 -0.253 0.000 0.862 381 N CB -0.024 38.333 38.487 -0.217 0.000 0.986 381 N HN 0.190 nan 8.380 nan 0.000 0.429 382 R N 0.637 121.080 120.500 -0.096 0.000 2.073 382 R HA -0.009 4.331 4.340 -0.000 0.000 0.229 382 R C 2.148 178.436 176.300 -0.021 0.000 1.120 382 R CA 0.657 56.739 56.100 -0.031 0.000 0.967 382 R CB -0.670 29.624 30.300 -0.011 0.000 0.862 382 R HN 0.143 nan 8.270 nan 0.000 0.436 383 L N 0.233 121.418 121.223 -0.063 0.000 2.046 383 L HA 0.046 4.386 4.340 -0.000 0.000 0.208 383 L C 2.025 178.657 176.870 -0.398 0.000 1.077 383 L CA 2.137 56.747 54.840 -0.384 0.000 0.747 383 L CB -0.951 40.643 42.059 -0.776 0.000 0.896 383 L HN 0.254 nan 8.230 nan 0.000 0.432 384 A N -0.377 122.333 122.820 -0.182 0.000 1.940 384 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 384 A C 2.274 179.886 177.584 0.047 0.000 1.176 384 A CA 2.180 54.265 52.037 0.080 0.000 0.631 384 A CB -0.853 18.368 19.000 0.368 0.000 0.814 384 A HN 0.509 nan 8.150 nan 0.000 0.446 385 I N -0.822 119.751 120.570 0.004 0.000 2.252 385 I HA -0.278 3.891 4.170 -0.000 0.000 0.245 385 I C 2.726 178.823 176.117 -0.033 0.000 1.102 385 I CA 1.333 62.636 61.300 0.005 0.000 1.385 385 I CB -0.250 37.748 38.000 -0.002 0.000 1.064 385 I HN 0.339 nan 8.210 nan 0.000 0.414 386 M N -0.439 119.099 119.600 -0.103 0.000 2.086 386 M HA -0.197 4.283 4.480 -0.000 0.000 0.261 386 M C 2.413 178.681 176.300 -0.054 0.000 1.067 386 M CA 1.595 56.781 55.300 -0.191 0.000 1.116 386 M CB -0.468 31.892 32.600 -0.400 0.000 1.348 386 M HN 0.090 nan 8.290 nan 0.000 0.407 387 V N 0.266 120.192 119.914 0.020 0.000 2.220 387 V HA -0.312 3.807 4.120 -0.000 0.000 0.246 387 V C 2.477 178.650 176.094 0.132 0.000 1.049 387 V CA 2.063 64.464 62.300 0.168 0.000 1.003 387 V CB -0.856 31.001 31.823 0.057 0.000 0.634 387 V HN 0.488 nan 8.190 nan 0.000 0.444 388 R N 0.440 120.999 120.500 0.098 0.000 2.133 388 R HA -0.191 4.149 4.340 -0.000 0.000 0.247 388 R C 1.996 178.338 176.300 0.069 0.000 1.151 388 R CA 1.897 58.050 56.100 0.088 0.000 0.971 388 R CB -0.796 29.557 30.300 0.089 0.000 0.866 388 R HN 0.584 nan 8.270 nan 0.000 0.447 389 G N -0.525 108.308 108.800 0.055 0.000 2.882 389 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.206 389 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.206 389 G C 0.788 175.726 174.900 0.064 0.000 1.155 389 G CA 0.202 45.326 45.100 0.040 0.000 0.800 389 G HN 0.382 nan 8.290 nan 0.000 0.524 390 N N -0.588 118.174 118.700 0.104 0.000 2.171 390 N HA 0.086 4.826 4.740 -0.000 0.000 0.212 390 N C 1.702 177.257 175.510 0.074 0.000 1.184 390 N CA -0.373 52.752 53.050 0.124 0.000 0.888 390 N CB 0.112 38.750 38.487 0.251 0.000 1.038 390 N HN 0.069 nan 8.380 nan 0.000 0.517 391 L N 0.964 122.224 121.223 0.060 0.000 2.013 391 L HA -0.064 4.276 4.340 -0.000 0.000 0.212 391 L C 2.033 178.919 176.870 0.026 0.000 1.073 391 L CA 2.204 57.068 54.840 0.040 0.000 0.753 391 L CB -1.128 40.954 42.059 0.038 0.000 0.890 391 L HN 0.221 nan 8.230 nan 0.000 0.432 392 A N -0.606 122.230 122.820 0.025 0.000 1.865 392 A HA -0.182 4.137 4.320 -0.000 0.000 0.217 392 A C 2.462 180.054 177.584 0.013 0.000 1.191 392 A CA 2.387 54.433 52.037 0.016 0.000 0.623 392 A CB -1.368 17.640 19.000 0.015 0.000 0.826 392 A HN 0.600 nan 8.150 nan 0.000 0.444 393 A N -0.402 122.430 122.820 0.020 0.000 1.940 393 A HA 0.129 4.449 4.320 -0.000 0.000 0.219 393 A C 2.452 180.037 177.584 0.001 0.000 1.176 393 A CA 2.181 54.228 52.037 0.015 0.000 0.631 393 A CB -0.935 18.084 19.000 0.032 0.000 0.814 393 A HN 1.150 nan 8.150 nan 0.000 0.446 394 A N -0.976 121.845 122.820 0.001 0.000 1.969 394 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 394 A C 2.097 179.670 177.584 -0.018 0.000 1.169 394 A CA 1.662 53.689 52.037 -0.017 0.000 0.635 394 A CB -0.429 18.564 19.000 -0.013 0.000 0.810 394 A HN 0.441 nan 8.150 nan 0.000 0.445 395 M N -0.335 119.260 119.600 -0.009 0.000 2.229 395 M HA -0.112 4.368 4.480 -0.000 0.000 0.264 395 M C 1.369 177.659 176.300 -0.017 0.000 1.063 395 M CA 1.171 56.464 55.300 -0.011 0.000 1.114 395 M CB -1.121 31.476 32.600 -0.005 0.000 1.387 395 M HN 0.513 nan 8.290 nan 0.000 0.420 396 Q N -0.376 119.414 119.800 -0.015 0.000 2.228 396 Q HA 0.291 4.631 4.340 -0.000 0.000 0.211 396 Q C 1.021 177.005 176.000 -0.027 0.000 0.890 396 Q CA 0.326 56.118 55.803 -0.018 0.000 0.953 396 Q CB 0.265 28.996 28.738 -0.010 0.000 1.053 396 Q HN 0.711 nan 8.270 nan 0.000 0.471 397 G N 0.885 109.662 108.800 -0.038 0.000 2.217 397 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.246 397 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.246 397 G C 0.360 175.227 174.900 -0.055 0.000 0.990 397 G CA -0.338 44.728 45.100 -0.056 0.000 0.627 397 G HN 0.379 nan 8.290 nan 0.000 0.522 398 L N 1.434 122.634 121.223 -0.039 0.000 2.873 398 L HA 0.458 4.798 4.340 -0.000 0.000 0.236 398 L C 0.861 177.691 176.870 -0.068 0.000 1.375 398 L CA -0.634 54.182 54.840 -0.040 0.000 1.239 398 L CB 0.021 42.070 42.059 -0.017 0.000 1.603 398 L HN 0.321 nan 8.230 nan 0.000 0.430 399 L N 1.541 122.718 121.223 -0.077 0.000 2.397 399 L HA 0.543 4.883 4.340 -0.000 0.000 0.271 399 L C 0.171 176.947 176.870 -0.157 0.000 1.148 399 L CA 0.243 55.025 54.840 -0.097 0.000 0.825 399 L CB 1.076 43.093 42.059 -0.069 0.000 1.117 399 L HN 0.244 nan 8.230 nan 0.000 0.456 400 A N 5.749 128.431 122.820 -0.230 0.000 2.499 400 A HA 0.591 4.910 4.320 -0.000 0.000 0.280 400 A C -1.499 175.947 177.584 -0.230 0.000 1.135 400 A CA -0.395 51.427 52.037 -0.358 0.000 0.744 400 A CB 0.599 19.056 19.000 -0.905 0.000 1.213 400 A HN 0.587 nan 8.150 nan 0.000 0.434 401 L N 5.457 126.613 121.223 -0.111 0.000 2.283 401 L HA 0.504 4.844 4.340 -0.000 0.000 0.281 401 L C -2.181 174.701 176.870 0.020 0.000 1.033 401 L CA -1.528 53.303 54.840 -0.015 0.000 0.848 401 L CB 1.573 43.642 42.059 0.017 0.000 1.226 401 L HN 0.474 nan 8.230 nan 0.000 0.429 402 P HA 0.293 nan 4.420 nan 0.000 0.284 402 P C -1.401 176.041 177.300 0.237 0.000 1.258 402 P CA -0.698 62.452 63.100 0.082 0.000 0.824 402 P CB 2.288 33.965 31.700 -0.038 0.000 1.038 403 L N 2.938 124.278 121.223 0.195 0.000 2.385 403 L HA 0.548 4.888 4.340 -0.000 0.000 0.273 403 L C -1.246 175.761 176.870 0.229 0.000 0.990 403 L CA -0.917 54.056 54.840 0.222 0.000 0.821 403 L CB 1.476 43.624 42.059 0.148 0.000 1.279 403 L HN 0.218 nan 8.230 nan 0.000 0.412 404 L N 4.882 126.279 121.223 0.291 0.000 2.341 404 L HA 0.945 5.285 4.340 -0.000 0.000 0.278 404 L C -0.802 176.235 176.870 0.279 0.000 1.005 404 L CA -0.098 54.915 54.840 0.288 0.000 0.818 404 L CB 1.660 43.934 42.059 0.359 0.000 1.259 404 L HN 0.763 nan 8.230 nan 0.000 0.418 405 A N 3.234 126.214 122.820 0.265 0.000 2.356 405 A HA 0.944 5.264 4.320 -0.000 0.000 0.310 405 A C -0.393 177.356 177.584 0.275 0.000 1.075 405 A CA 0.113 52.289 52.037 0.233 0.000 0.746 405 A CB 1.343 20.449 19.000 0.176 0.000 1.221 405 A HN 0.977 nan 8.150 nan 0.000 0.443 406 G N -0.285 108.646 108.800 0.218 0.000 2.692 406 G HA2 0.521 4.481 3.960 -0.000 0.000 0.291 406 G HA3 0.521 4.481 3.960 -0.000 0.000 0.291 406 G C -2.081 172.826 174.900 0.012 0.000 1.423 406 G CA -0.434 44.790 45.100 0.206 0.000 0.843 406 G HN 0.809 nan 8.290 nan 0.000 0.486 407 Y N 1.078 121.368 120.300 -0.017 0.000 2.335 407 Y HA 0.554 5.104 4.550 -0.000 0.000 0.338 407 Y C -0.829 174.945 175.900 -0.210 0.000 0.977 407 Y CA -1.047 56.995 58.100 -0.097 0.000 1.114 407 Y CB 2.104 40.611 38.460 0.078 0.000 1.182 407 Y HN 0.443 nan 8.280 nan 0.000 0.463 408 D N 6.354 126.262 120.400 -0.821 0.000 2.359 408 D HA 0.139 4.779 4.640 -0.000 0.000 0.230 408 D C 1.228 177.100 176.300 -0.714 0.000 1.118 408 D CA -0.251 53.368 54.000 -0.635 0.000 0.844 408 D CB 0.610 41.091 40.800 -0.532 0.000 1.059 408 D HN 0.678 nan 8.370 nan 0.000 0.493 409 I N 1.381 121.567 120.570 -0.639 0.000 2.286 409 I HA -0.189 3.980 4.170 -0.000 0.000 0.248 409 I C 1.060 176.942 176.117 -0.391 0.000 1.115 409 I CA 1.030 61.996 61.300 -0.557 0.000 1.392 409 I CB -0.556 37.036 38.000 -0.680 0.000 1.065 409 I HN 0.362 nan 8.210 nan 0.000 0.418 410 H N 1.872 120.833 119.070 -0.181 0.000 2.559 410 H HA 0.368 4.924 4.556 -0.000 0.000 0.273 410 H C 1.382 176.637 175.328 -0.122 0.000 1.000 410 H CA 0.045 56.025 56.048 -0.115 0.000 1.195 410 H CB -0.117 29.603 29.762 -0.070 0.000 1.368 410 H HN 0.481 nan 8.280 nan 0.000 0.592 411 A N 0.961 123.712 122.820 -0.115 0.000 2.498 411 A HA 0.048 4.368 4.320 -0.000 0.000 0.239 411 A C 1.673 179.206 177.584 -0.085 0.000 1.068 411 A CA 0.278 52.239 52.037 -0.127 0.000 0.766 411 A CB 0.213 19.063 19.000 -0.249 0.000 1.003 411 A HN 0.515 nan 8.150 nan 0.000 0.497 412 S N 0.877 116.545 115.700 -0.052 0.000 2.368 412 S HA -0.108 4.361 4.470 -0.000 0.000 0.225 412 S C 0.553 175.135 174.600 -0.030 0.000 1.030 412 S CA 1.322 59.505 58.200 -0.029 0.000 0.999 412 S CB -0.263 62.926 63.200 -0.018 0.000 0.844 412 S HN 0.855 nan 8.310 nan 0.000 0.459 413 D N 1.773 122.148 120.400 -0.043 0.000 2.375 413 D HA 0.365 5.005 4.640 -0.000 0.000 0.247 413 D C -1.879 174.402 176.300 -0.031 0.000 1.061 413 D CA -2.620 51.365 54.000 -0.024 0.000 0.834 413 D CB 2.109 42.901 40.800 -0.013 0.000 1.247 413 D HN -0.058 nan 8.370 nan 0.000 0.489 414 P HA -0.161 nan 4.420 nan 0.000 0.217 414 P C 1.083 178.472 177.300 0.148 0.000 1.150 414 P CA 1.114 64.288 63.100 0.123 0.000 0.832 414 P CB 0.480 32.265 31.700 0.142 0.000 0.787 415 Q N 0.572 120.417 119.800 0.076 0.000 2.124 415 Q HA -0.085 4.254 4.340 -0.000 0.000 0.202 415 Q C 2.119 178.138 176.000 0.032 0.000 0.977 415 Q CA 2.042 57.880 55.803 0.060 0.000 0.850 415 Q CB -0.895 27.868 28.738 0.042 0.000 0.901 415 Q HN 0.423 nan 8.270 nan 0.000 0.429 416 S N -0.618 115.079 115.700 -0.004 0.000 2.605 416 S HA 0.344 4.814 4.470 -0.000 0.000 0.217 416 S C 1.758 176.287 174.600 -0.119 0.000 0.958 416 S CA 0.298 58.474 58.200 -0.041 0.000 0.919 416 S CB 0.319 63.496 63.200 -0.038 0.000 0.780 416 S HN 0.304 nan 8.310 nan 0.000 0.507 417 A N 1.920 124.643 122.820 -0.161 0.000 1.933 417 A HA 0.314 4.634 4.320 -0.000 0.000 0.218 417 A C 1.566 178.866 177.584 -0.473 0.000 1.175 417 A CA 0.901 52.618 52.037 -0.534 0.000 0.628 417 A CB -1.442 16.802 19.000 -1.260 0.000 0.814 417 A HN 0.705 nan 8.150 nan 0.000 0.444 418 G N -0.137 108.597 108.800 -0.110 0.000 2.432 418 G HA2 0.430 4.390 3.960 -0.000 0.000 0.239 418 G HA3 0.430 4.390 3.960 -0.000 0.000 0.239 418 G C -0.061 174.744 174.900 -0.157 0.000 1.291 418 G CA -0.400 44.667 45.100 -0.054 0.000 0.863 418 G HN 0.365 nan 8.290 nan 0.000 0.560 419 R N 1.046 121.438 120.500 -0.179 0.000 2.686 419 R HA 0.501 4.840 4.340 -0.000 0.000 0.283 419 R C -1.015 175.294 176.300 0.015 0.000 0.978 419 R CA -0.749 55.249 56.100 -0.170 0.000 0.897 419 R CB 2.373 32.346 30.300 -0.545 0.000 1.192 419 R HN 0.463 nan 8.270 nan 0.000 0.457 420 I N 1.925 122.534 120.570 0.065 0.000 2.499 420 I HA 0.415 4.585 4.170 -0.000 0.000 0.288 420 I C -0.731 175.456 176.117 0.118 0.000 1.048 420 I CA -1.041 60.322 61.300 0.105 0.000 1.062 420 I CB 2.494 40.527 38.000 0.056 0.000 1.238 420 I HN 0.113 nan 8.210 nan 0.000 0.426 421 V N 4.328 124.332 119.914 0.149 0.000 2.638 421 V HA 0.500 4.620 4.120 -0.000 0.000 0.306 421 V C -0.189 175.885 176.094 -0.034 0.000 1.052 421 V CA -0.569 61.766 62.300 0.059 0.000 0.885 421 V CB 2.099 33.985 31.823 0.105 0.000 0.999 421 V HN 0.849 nan 8.190 nan 0.000 0.424 422 S N 3.421 119.014 115.700 -0.179 0.000 2.578 422 S HA 0.891 5.361 4.470 -0.000 0.000 0.301 422 S C -1.081 173.266 174.600 -0.421 0.000 1.091 422 S CA -0.634 57.489 58.200 -0.129 0.000 1.032 422 S CB 1.742 64.912 63.200 -0.051 0.000 1.064 422 S HN 0.352 nan 8.310 nan 0.000 0.508 423 F N 1.016 121.014 119.950 0.079 0.000 2.540 423 F HA 0.438 4.965 4.527 -0.000 0.000 0.317 423 F C 0.154 175.981 175.800 0.044 0.000 1.104 423 F CA -0.805 57.247 58.000 0.087 0.000 0.913 423 F CB 1.718 40.773 39.000 0.093 0.000 1.170 423 F HN 0.742 nan 8.300 nan 0.000 0.450 424 D N 1.256 121.751 120.400 0.159 0.000 2.388 424 D HA 0.412 5.052 4.640 -0.000 0.000 0.254 424 D C 0.909 177.282 176.300 0.121 0.000 1.111 424 D CA -0.569 53.487 54.000 0.093 0.000 0.993 424 D CB 1.022 41.839 40.800 0.028 0.000 1.118 424 D HN 0.545 nan 8.370 nan 0.000 0.502 425 A N 0.219 123.082 122.820 0.072 0.000 2.131 425 A HA 0.091 4.411 4.320 -0.000 0.000 0.220 425 A C 1.903 179.531 177.584 0.073 0.000 1.158 425 A CA 1.672 53.747 52.037 0.063 0.000 0.665 425 A CB -1.013 18.005 19.000 0.030 0.000 0.795 425 A HN 0.696 nan 8.150 nan 0.000 0.460 426 A N -2.284 120.582 122.820 0.076 0.000 2.308 426 A HA 0.455 4.775 4.320 -0.000 0.000 0.217 426 A C 1.707 179.360 177.584 0.114 0.000 1.216 426 A CA 1.039 53.120 52.037 0.074 0.000 0.864 426 A CB -0.617 18.411 19.000 0.047 0.000 0.902 426 A HN 1.753 nan 8.150 nan 0.000 0.499 427 G N -1.366 107.538 108.800 0.174 0.000 2.213 427 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.236 427 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.236 427 G C 0.844 175.949 174.900 0.341 0.000 0.991 427 G CA 0.116 45.380 45.100 0.272 0.000 0.629 427 G HN 1.508 nan 8.290 nan 0.000 0.517 428 G N 0.956 109.855 108.800 0.165 0.000 2.265 428 G HA2 0.399 4.359 3.960 -0.000 0.000 0.240 428 G HA3 0.399 4.359 3.960 -0.000 0.000 0.240 428 G C 0.583 175.478 174.900 -0.007 0.000 1.270 428 G CA 0.646 45.751 45.100 0.008 0.000 0.901 428 G HN 1.070 nan 8.290 nan 0.000 0.507 429 W N 1.932 123.162 121.300 -0.116 0.000 2.781 429 W HA 0.674 5.334 4.660 -0.000 0.000 0.345 429 W C -0.932 175.406 176.519 -0.300 0.000 1.085 429 W CA -1.773 55.312 57.345 -0.433 0.000 1.198 429 W CB 1.355 30.490 29.460 -0.541 0.000 1.423 429 W HN 0.467 nan 8.180 nan 0.000 0.532 430 N N 1.233 119.789 118.700 -0.240 0.000 2.336 430 N HA 0.463 5.203 4.740 -0.000 0.000 0.290 430 N C -1.939 173.564 175.510 -0.011 0.000 1.058 430 N CA -0.561 52.372 53.050 -0.196 0.000 0.865 430 N CB 2.054 40.413 38.487 -0.213 0.000 1.581 430 N HN 0.449 nan 8.380 nan 0.000 0.480 431 I N 2.245 122.861 120.570 0.076 0.000 2.312 431 I HA 0.216 4.386 4.170 -0.000 0.000 0.291 431 I C 0.104 176.229 176.117 0.014 0.000 1.031 431 I CA -0.659 60.710 61.300 0.115 0.000 1.293 431 I CB 0.962 39.083 38.000 0.201 0.000 1.403 431 I HN 0.343 nan 8.210 nan 0.000 0.484 432 E N 6.611 126.802 120.200 -0.015 0.000 2.257 432 E HA 0.051 4.401 4.350 -0.000 0.000 0.278 432 E C 0.369 176.927 176.600 -0.070 0.000 1.049 432 E CA -0.001 56.356 56.400 -0.071 0.000 0.876 432 E CB 0.990 30.622 29.700 -0.113 0.000 1.035 432 E HN 0.424 nan 8.360 nan 0.000 0.419 433 E N 2.031 122.183 120.200 -0.081 0.000 2.479 433 E HA -0.021 4.329 4.350 -0.000 0.000 0.193 433 E C 0.826 177.371 176.600 -0.092 0.000 1.049 433 E CA 0.148 56.511 56.400 -0.062 0.000 0.870 433 E CB 0.418 30.092 29.700 -0.044 0.000 0.944 433 E HN 0.481 nan 8.360 nan 0.000 0.492 434 E N -0.420 119.669 120.200 -0.186 0.000 2.086 434 E HA -0.003 4.347 4.350 -0.000 0.000 0.190 434 E C 1.202 177.626 176.600 -0.294 0.000 0.975 434 E CA 0.989 57.219 56.400 -0.283 0.000 0.813 434 E CB 0.463 29.841 29.700 -0.537 0.000 0.768 434 E HN 0.339 nan 8.360 nan 0.000 0.457 435 G N 0.106 108.723 108.800 -0.305 0.000 2.421 435 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.188 435 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.188 435 G C -0.117 174.632 174.900 -0.250 0.000 1.001 435 G CA 0.065 45.039 45.100 -0.209 0.000 0.693 435 G HN 0.257 nan 8.290 nan 0.000 0.479 436 Y N -1.386 118.728 120.300 -0.310 0.000 2.689 436 Y HA 0.881 5.431 4.550 -0.000 0.000 0.333 436 Y C -0.751 175.081 175.900 -0.113 0.000 1.208 436 Y CA -1.190 56.785 58.100 -0.209 0.000 1.055 436 Y CB 1.109 39.389 38.460 -0.300 0.000 1.304 436 Y HN 0.451 nan 8.280 nan 0.000 0.455 437 Q N 1.330 121.188 119.800 0.098 0.000 2.702 437 Q HA 0.856 5.196 4.340 -0.000 0.000 0.289 437 Q C -2.102 173.960 176.000 0.104 0.000 0.923 437 Q CA -0.038 55.794 55.803 0.048 0.000 0.787 437 Q CB 2.304 31.035 28.738 -0.012 0.000 1.476 437 Q HN 1.480 nan 8.270 nan 0.000 0.402 438 A N 0.433 123.299 122.820 0.077 0.000 2.609 438 A HA 0.897 5.216 4.320 -0.000 0.000 0.291 438 A C -1.398 176.219 177.584 0.055 0.000 1.096 438 A CA -0.004 52.080 52.037 0.077 0.000 0.684 438 A CB 1.241 20.292 19.000 0.084 0.000 1.282 438 A HN 1.448 nan 8.150 nan 0.000 0.412 439 V N -2.063 117.885 119.914 0.056 0.000 3.147 439 V HA 1.026 5.146 4.120 -0.000 0.000 0.306 439 V C 0.164 176.284 176.094 0.043 0.000 1.209 439 V CA 0.025 62.353 62.300 0.046 0.000 1.023 439 V CB 0.937 32.794 31.823 0.058 0.000 1.059 439 V HN 2.952 nan 8.190 nan 0.000 0.435 440 G N 1.837 110.657 108.800 0.034 0.000 2.462 440 G HA2 0.183 4.143 3.960 -0.000 0.000 0.685 440 G HA3 0.183 4.143 3.960 -0.000 0.000 0.685 440 G C 0.477 175.400 174.900 0.039 0.000 1.295 440 G CA 0.356 45.480 45.100 0.040 0.000 0.941 440 G HN 2.236 nan 8.290 nan 0.000 0.554 441 S N -1.157 114.576 115.700 0.056 0.000 2.399 441 S HA 0.114 4.584 4.470 -0.000 0.000 0.231 441 S C 2.125 176.776 174.600 0.085 0.000 1.022 441 S CA 2.070 60.309 58.200 0.066 0.000 0.983 441 S CB -0.067 63.184 63.200 0.085 0.000 0.803 441 S HN 2.107 nan 8.310 nan 0.000 0.480 442 G N 1.207 110.075 108.800 0.114 0.000 3.337 442 G HA2 0.237 4.197 3.960 -0.000 0.000 0.246 442 G HA3 0.237 4.197 3.960 -0.000 0.000 0.246 442 G C 1.214 176.187 174.900 0.121 0.000 1.131 442 G CA 0.325 45.558 45.100 0.222 0.000 0.773 442 G HN 0.629 nan 8.290 nan 0.000 0.544 443 S N 0.165 115.880 115.700 0.024 0.000 2.419 443 S HA -0.082 4.388 4.470 -0.000 0.000 0.233 443 S C 2.141 176.708 174.600 -0.054 0.000 1.016 443 S CA 0.727 58.930 58.200 0.005 0.000 0.974 443 S CB -0.163 63.039 63.200 0.003 0.000 0.786 443 S HN 0.117 nan 8.310 nan 0.000 0.492 444 L N 0.252 121.345 121.223 -0.217 0.000 2.072 444 L HA 0.225 4.565 4.340 -0.000 0.000 0.205 444 L C 2.186 178.923 176.870 -0.222 0.000 1.079 444 L CA 1.419 56.084 54.840 -0.292 0.000 0.752 444 L CB -1.022 40.735 42.059 -0.502 0.000 0.906 444 L HN 0.258 nan 8.230 nan 0.000 0.436 445 F N -0.539 119.423 119.950 0.020 0.000 2.134 445 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 445 F C 2.492 178.304 175.800 0.020 0.000 1.097 445 F CA 1.011 59.020 58.000 0.015 0.000 1.264 445 F CB -1.483 37.520 39.000 0.004 0.000 1.001 445 F HN 0.071 nan 8.300 nan 0.000 0.479 446 A N -0.122 122.815 122.820 0.194 0.000 1.902 446 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 446 A C 2.267 179.899 177.584 0.080 0.000 1.181 446 A CA 1.674 53.785 52.037 0.123 0.000 0.623 446 A CB -0.713 18.352 19.000 0.109 0.000 0.818 446 A HN 0.310 nan 8.150 nan 0.000 0.443 447 K N -0.291 120.160 120.400 0.084 0.000 2.057 447 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 447 K C 2.342 178.988 176.600 0.077 0.000 1.049 447 K CA 1.504 57.863 56.287 0.119 0.000 0.931 447 K CB -0.157 32.422 32.500 0.133 0.000 0.714 447 K HN 0.433 nan 8.250 nan 0.000 0.440 448 S N 0.034 115.774 115.700 0.066 0.000 2.402 448 S HA -0.120 4.349 4.470 -0.000 0.000 0.229 448 S C 1.914 176.536 174.600 0.036 0.000 1.021 448 S CA 1.226 59.462 58.200 0.061 0.000 0.974 448 S CB -0.113 63.134 63.200 0.079 0.000 0.800 448 S HN 0.338 nan 8.310 nan 0.000 0.484 449 S N 1.495 117.220 115.700 0.040 0.000 2.345 449 S HA -0.030 4.440 4.470 -0.000 0.000 0.220 449 S C 1.925 176.488 174.600 -0.060 0.000 1.031 449 S CA 1.139 59.352 58.200 0.021 0.000 0.996 449 S CB -0.341 62.892 63.200 0.056 0.000 0.882 449 S HN 0.450 nan 8.310 nan 0.000 0.445 450 M N 1.005 120.506 119.600 -0.165 0.000 2.213 450 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 450 M C 2.304 178.290 176.300 -0.524 0.000 1.062 450 M CA 1.432 56.490 55.300 -0.403 0.000 1.105 450 M CB -0.346 31.819 32.600 -0.725 0.000 1.385 450 M HN 0.329 nan 8.290 nan 0.000 0.417 451 K N 0.392 120.577 120.400 -0.359 0.000 2.152 451 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 451 K C 1.799 178.389 176.600 -0.017 0.000 1.048 451 K CA 1.152 57.371 56.287 -0.112 0.000 0.933 451 K CB 0.228 32.766 32.500 0.064 0.000 0.721 451 K HN 0.135 nan 8.250 nan 0.000 0.447 452 K N 0.300 120.685 120.400 -0.025 0.000 2.168 452 K HA 0.060 4.380 4.320 -0.000 0.000 0.201 452 K C 1.996 178.605 176.600 0.015 0.000 1.049 452 K CA 0.634 56.929 56.287 0.013 0.000 0.974 452 K CB -0.023 32.487 32.500 0.017 0.000 0.792 452 K HN 0.193 nan 8.250 nan 0.000 0.463 453 L N 0.262 121.483 121.223 -0.004 0.000 2.465 453 L HA -0.081 4.259 4.340 -0.000 0.000 0.224 453 L C 2.202 179.102 176.870 0.050 0.000 1.145 453 L CA 0.444 55.290 54.840 0.010 0.000 0.834 453 L CB -0.447 41.613 42.059 0.001 0.000 0.944 453 L HN 0.047 nan 8.230 nan 0.000 0.451 454 Y N 1.735 121.972 120.300 -0.106 0.000 2.165 454 Y HA -0.318 4.232 4.550 -0.000 0.000 0.286 454 Y C 2.945 178.850 175.900 0.009 0.000 1.155 454 Y CA 1.301 59.366 58.100 -0.058 0.000 1.164 454 Y CB -0.438 37.995 38.460 -0.045 0.000 0.978 454 Y HN 0.298 nan 8.280 nan 0.000 0.513 455 S N -0.577 115.102 115.700 -0.035 0.000 2.462 455 S HA -0.265 4.205 4.470 -0.000 0.000 0.243 455 S C 1.565 176.091 174.600 -0.124 0.000 1.003 455 S CA 1.505 59.644 58.200 -0.103 0.000 0.970 455 S CB -0.590 62.600 63.200 -0.017 0.000 0.762 455 S HN 0.683 nan 8.310 nan 0.000 0.510 456 Q N 0.509 120.252 119.800 -0.095 0.000 2.444 456 Q HA 0.219 4.559 4.340 -0.000 0.000 0.206 456 Q C -0.396 175.545 176.000 -0.098 0.000 0.948 456 Q CA 0.075 55.833 55.803 -0.076 0.000 0.946 456 Q CB 0.193 28.906 28.738 -0.043 0.000 1.027 456 Q HN 0.415 nan 8.270 nan 0.000 0.513 457 V N 1.894 121.705 119.914 -0.171 0.000 2.389 457 V HA 0.041 4.161 4.120 -0.000 0.000 0.264 457 V C 1.022 177.037 176.094 -0.130 0.000 1.049 457 V CA 0.615 62.829 62.300 -0.143 0.000 0.932 457 V CB 0.907 32.637 31.823 -0.155 0.000 1.011 457 V HN 0.336 nan 8.190 nan 0.000 0.475 458 T N -0.204 114.308 114.554 -0.071 0.000 3.004 458 T HA 0.327 4.677 4.350 -0.000 0.000 0.266 458 T C 0.031 174.724 174.700 -0.013 0.000 0.986 458 T CA 0.342 62.418 62.100 -0.040 0.000 0.902 458 T CB 0.092 68.934 68.868 -0.043 0.000 1.118 458 T HN 0.760 nan 8.240 nan 0.000 0.522 459 D N -1.570 118.792 120.400 -0.063 0.000 2.738 459 D HA 0.434 5.074 4.640 -0.000 0.000 0.308 459 D C 1.236 177.228 176.300 -0.513 0.000 1.311 459 D CA -0.412 53.488 54.000 -0.166 0.000 0.799 459 D CB 0.199 40.922 40.800 -0.129 0.000 1.332 459 D HN -0.084 nan 8.370 nan 0.000 0.441 460 G N -0.920 107.338 108.800 -0.904 0.000 2.462 460 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.220 460 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.220 460 G C 0.728 175.354 174.900 -0.457 0.000 1.121 460 G CA 0.959 45.399 45.100 -1.100 0.000 0.758 460 G HN 0.528 nan 8.290 nan 0.000 0.559 461 D N 0.182 120.410 120.400 -0.286 0.000 2.240 461 D HA -0.042 4.598 4.640 -0.000 0.000 0.206 461 D C 2.917 179.141 176.300 -0.128 0.000 0.963 461 D CA 1.190 55.089 54.000 -0.169 0.000 0.863 461 D CB 0.139 40.864 40.800 -0.125 0.000 0.973 461 D HN 0.463 nan 8.370 nan 0.000 0.501 462 S N 0.097 115.721 115.700 -0.128 0.000 2.395 462 S HA -0.028 4.442 4.470 -0.000 0.000 0.225 462 S C 2.242 176.808 174.600 -0.057 0.000 1.027 462 S CA 1.075 59.226 58.200 -0.082 0.000 0.965 462 S CB -0.698 62.456 63.200 -0.075 0.000 0.812 462 S HN 0.179 nan 8.310 nan 0.000 0.482 463 G N 1.810 110.565 108.800 -0.075 0.000 2.422 463 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.218 463 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.218 463 G C 1.369 176.289 174.900 0.032 0.000 1.146 463 G CA 0.950 46.065 45.100 0.025 0.000 0.769 463 G HN 0.469 nan 8.290 nan 0.000 0.547 464 L N 0.141 121.345 121.223 -0.031 0.000 2.217 464 L HA 0.224 4.564 4.340 -0.000 0.000 0.211 464 L C 2.623 179.492 176.870 -0.001 0.000 1.107 464 L CA 1.404 56.242 54.840 -0.004 0.000 0.783 464 L CB -0.350 41.687 42.059 -0.036 0.000 0.919 464 L HN 0.147 nan 8.230 nan 0.000 0.442 465 R N -0.978 119.510 120.500 -0.021 0.000 2.061 465 R HA -0.112 4.228 4.340 -0.000 0.000 0.230 465 R C 2.131 178.432 176.300 0.002 0.000 1.140 465 R CA 1.845 57.931 56.100 -0.022 0.000 0.940 465 R CB -0.453 29.824 30.300 -0.038 0.000 0.839 465 R HN 0.300 nan 8.270 nan 0.000 0.429 466 V N 1.281 121.204 119.914 0.015 0.000 2.453 466 V HA -0.298 3.822 4.120 -0.000 0.000 0.252 466 V C 2.430 178.554 176.094 0.050 0.000 1.068 466 V CA 2.015 64.335 62.300 0.034 0.000 1.070 466 V CB -0.705 31.154 31.823 0.061 0.000 0.664 466 V HN 0.529 nan 8.190 nan 0.000 0.461 467 A N -0.555 122.302 122.820 0.063 0.000 1.898 467 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 467 A C 2.315 179.943 177.584 0.072 0.000 1.181 467 A CA 1.808 53.890 52.037 0.075 0.000 0.620 467 A CB -0.555 18.498 19.000 0.088 0.000 0.819 467 A HN 0.349 nan 8.150 nan 0.000 0.442 468 V N -0.020 119.930 119.914 0.060 0.000 2.759 468 V HA -0.202 3.918 4.120 -0.000 0.000 0.256 468 V C 2.366 178.518 176.094 0.097 0.000 1.080 468 V CA 2.118 64.462 62.300 0.073 0.000 1.101 468 V CB -0.545 31.304 31.823 0.043 0.000 0.698 468 V HN 0.717 nan 8.190 nan 0.000 0.477 469 E N 0.184 120.426 120.200 0.070 0.000 2.076 469 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 469 E C 2.315 178.999 176.600 0.140 0.000 0.979 469 E CA 0.957 57.410 56.400 0.088 0.000 0.807 469 E CB -0.157 29.561 29.700 0.031 0.000 0.761 469 E HN 0.547 nan 8.360 nan 0.000 0.454 470 A N 0.801 123.678 122.820 0.095 0.000 1.978 470 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 470 A C 2.002 179.655 177.584 0.115 0.000 1.170 470 A CA 0.935 53.027 52.037 0.091 0.000 0.636 470 A CB -0.387 18.646 19.000 0.056 0.000 0.810 470 A HN 0.282 nan 8.150 nan 0.000 0.448 471 L N -2.150 119.146 121.223 0.122 0.000 2.291 471 L HA -0.001 4.339 4.340 -0.000 0.000 0.214 471 L C 2.105 179.050 176.870 0.124 0.000 1.120 471 L CA 1.331 56.240 54.840 0.114 0.000 0.799 471 L CB -0.867 41.257 42.059 0.109 0.000 0.925 471 L HN 0.587 nan 8.230 nan 0.000 0.446 472 Y N 0.023 120.343 120.300 0.033 0.000 2.206 472 Y HA -0.177 4.373 4.550 -0.000 0.000 0.292 472 Y C 2.267 178.169 175.900 0.005 0.000 1.123 472 Y CA 1.578 59.690 58.100 0.020 0.000 1.142 472 Y CB -0.023 38.449 38.460 0.020 0.000 1.006 472 Y HN 0.203 nan 8.280 nan 0.000 0.518 473 D N 0.080 120.547 120.400 0.110 0.000 2.144 473 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 473 D C 2.186 178.453 176.300 -0.055 0.000 0.984 473 D CA 1.406 55.416 54.000 0.017 0.000 0.834 473 D CB -0.399 40.460 40.800 0.097 0.000 0.955 473 D HN 0.483 nan 8.370 nan 0.000 0.465 474 A N 0.836 123.672 122.820 0.027 0.000 1.929 474 A HA 0.050 4.370 4.320 -0.000 0.000 0.216 474 A C 2.263 179.813 177.584 -0.058 0.000 1.176 474 A CA 1.723 53.805 52.037 0.075 0.000 0.628 474 A CB -0.440 18.645 19.000 0.143 0.000 0.816 474 A HN 0.218 nan 8.150 nan 0.000 0.444 475 A N -0.520 122.231 122.820 -0.116 0.000 2.066 475 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 475 A C 1.762 179.196 177.584 -0.250 0.000 1.157 475 A CA 1.759 53.699 52.037 -0.162 0.000 0.670 475 A CB -0.434 18.464 19.000 -0.171 0.000 0.804 475 A HN 0.444 nan 8.150 nan 0.000 0.453 476 D N 0.089 120.288 120.400 -0.334 0.000 2.149 476 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 476 D C 0.743 176.841 176.300 -0.337 0.000 0.972 476 D CA 1.238 55.032 54.000 -0.344 0.000 0.835 476 D CB -0.014 40.581 40.800 -0.343 0.000 0.966 476 D HN 0.395 nan 8.370 nan 0.000 0.476 477 D N -0.691 119.417 120.400 -0.487 0.000 2.398 477 D HA 0.055 4.695 4.640 -0.000 0.000 0.210 477 D C -0.362 175.623 176.300 -0.526 0.000 1.094 477 D CA 0.068 53.638 54.000 -0.716 0.000 0.839 477 D CB 0.646 40.518 40.800 -1.546 0.000 0.963 477 D HN 0.187 nan 8.370 nan 0.000 0.506 478 D N -0.189 120.056 120.400 -0.259 0.000 2.620 478 D HA 0.085 4.725 4.640 -0.000 0.000 0.252 478 D C 1.029 177.301 176.300 -0.046 0.000 1.207 478 D CA -0.516 53.465 54.000 -0.032 0.000 0.884 478 D CB 1.563 42.452 40.800 0.149 0.000 1.262 478 D HN -0.205 nan 8.370 nan 0.000 0.552 479 S N 2.322 118.002 115.700 -0.033 0.000 2.481 479 S HA -0.034 4.436 4.470 -0.000 0.000 0.231 479 S C 1.789 176.365 174.600 -0.039 0.000 0.996 479 S CA 0.547 58.721 58.200 -0.044 0.000 0.942 479 S CB -0.013 63.166 63.200 -0.035 0.000 0.768 479 S HN 0.457 nan 8.310 nan 0.000 0.520 480 A N 1.017 123.826 122.820 -0.019 0.000 2.123 480 A HA 0.262 4.582 4.320 -0.000 0.000 0.214 480 A C 1.133 178.694 177.584 -0.038 0.000 1.152 480 A CA 0.488 52.501 52.037 -0.040 0.000 0.728 480 A CB -0.359 18.628 19.000 -0.022 0.000 0.814 480 A HN 0.435 nan 8.150 nan 0.000 0.464 481 T N 0.823 115.365 114.554 -0.020 0.000 2.767 481 T HA 0.508 4.858 4.350 -0.000 0.000 0.288 481 T C 0.329 175.003 174.700 -0.044 0.000 0.963 481 T CA 0.082 62.171 62.100 -0.018 0.000 1.019 481 T CB 1.386 70.259 68.868 0.008 0.000 0.923 481 T HN 0.330 nan 8.240 nan 0.000 0.468 482 G N 1.785 110.559 108.800 -0.043 0.000 2.356 482 G HA2 0.579 4.539 3.960 -0.000 0.000 0.298 482 G HA3 0.579 4.539 3.960 -0.000 0.000 0.298 482 G C 0.331 175.201 174.900 -0.049 0.000 1.145 482 G CA -0.608 44.459 45.100 -0.056 0.000 0.850 482 G HN 0.850 nan 8.290 nan 0.000 0.487 483 G N 1.154 109.913 108.800 -0.068 0.000 2.557 483 G HA2 0.713 4.673 3.960 -0.000 0.000 0.302 483 G HA3 0.713 4.673 3.960 -0.000 0.000 0.302 483 G C -2.259 172.635 174.900 -0.010 0.000 1.311 483 G CA -1.162 43.917 45.100 -0.036 0.000 1.030 483 G HN 0.595 nan 8.290 nan 0.000 0.509 484 P HA 0.133 nan 4.420 nan 0.000 0.268 484 P C -1.184 176.026 177.300 -0.151 0.000 1.204 484 P CA 0.036 63.122 63.100 -0.023 0.000 0.768 484 P CB 1.227 33.077 31.700 0.250 0.000 0.842 485 D N 3.432 123.606 120.400 -0.377 0.000 2.427 485 D HA 0.091 4.731 4.640 -0.000 0.000 0.226 485 D C 0.874 176.973 176.300 -0.335 0.000 1.076 485 D CA -0.553 53.282 54.000 -0.275 0.000 0.849 485 D CB 0.698 41.361 40.800 -0.229 0.000 1.052 485 D HN -0.096 nan 8.370 nan 0.000 0.515 486 L N 3.966 125.106 121.223 -0.138 0.000 2.056 486 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 486 L C 2.464 179.316 176.870 -0.029 0.000 1.078 486 L CA 0.956 55.778 54.840 -0.031 0.000 0.749 486 L CB -0.812 41.274 42.059 0.045 0.000 0.901 486 L HN 0.407 nan 8.230 nan 0.000 0.433 487 V N -0.624 119.263 119.914 -0.045 0.000 2.343 487 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 487 V C 2.368 178.440 176.094 -0.037 0.000 1.051 487 V CA 1.607 63.890 62.300 -0.029 0.000 1.036 487 V CB -0.571 31.235 31.823 -0.029 0.000 0.654 487 V HN 0.410 nan 8.190 nan 0.000 0.451 488 R N -0.203 120.252 120.500 -0.075 0.000 2.334 488 R HA 0.263 4.602 4.340 -0.000 0.000 0.216 488 R C 1.477 177.729 176.300 -0.080 0.000 0.905 488 R CA 0.580 56.638 56.100 -0.070 0.000 1.064 488 R CB 0.302 30.554 30.300 -0.080 0.000 1.046 488 R HN 0.578 nan 8.270 nan 0.000 0.508 489 G N 2.179 110.906 108.800 -0.122 0.000 2.323 489 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.292 489 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.292 489 G C -0.081 174.691 174.900 -0.213 0.000 1.040 489 G CA 0.053 45.119 45.100 -0.057 0.000 0.942 489 G HN 0.127 nan 8.290 nan 0.000 0.506 490 I N -0.098 120.137 120.570 -0.559 0.000 2.354 490 I HA 0.697 4.866 4.170 -0.000 0.000 0.292 490 I C 0.180 175.869 176.117 -0.712 0.000 0.989 490 I CA -1.465 59.600 61.300 -0.391 0.000 1.188 490 I CB 0.735 38.605 38.000 -0.215 0.000 1.342 490 I HN 0.038 nan 8.210 nan 0.000 0.457 491 F N 5.411 125.367 119.950 0.009 0.000 2.620 491 F HA 0.587 5.114 4.527 -0.000 0.000 0.320 491 F C -2.173 173.632 175.800 0.009 0.000 1.069 491 F CA -2.313 55.695 58.000 0.015 0.000 0.953 491 F CB 1.077 40.085 39.000 0.014 0.000 1.322 491 F HN 0.236 nan 8.300 nan 0.000 0.479 492 P HA 0.099 nan 4.420 nan 0.000 0.269 492 P C -0.558 176.799 177.300 0.095 0.000 1.211 492 P CA -0.145 63.023 63.100 0.113 0.000 0.781 492 P CB 0.345 32.112 31.700 0.112 0.000 0.877 493 T N -1.615 112.965 114.554 0.043 0.000 2.895 493 T HA 0.811 5.160 4.350 -0.000 0.000 0.283 493 T C -0.585 174.124 174.700 0.015 0.000 1.014 493 T CA -0.778 61.334 62.100 0.019 0.000 1.037 493 T CB 1.558 70.409 68.868 -0.029 0.000 1.006 493 T HN 0.465 nan 8.240 nan 0.000 0.468 494 A N 1.605 124.436 122.820 0.017 0.000 2.527 494 A HA 0.858 5.178 4.320 -0.000 0.000 0.293 494 A C -1.193 176.408 177.584 0.029 0.000 1.117 494 A CA -0.860 51.194 52.037 0.028 0.000 0.723 494 A CB 1.947 20.969 19.000 0.036 0.000 1.313 494 A HN 0.932 nan 8.150 nan 0.000 0.411 495 V N 1.268 121.210 119.914 0.048 0.000 2.733 495 V HA 0.539 4.659 4.120 -0.000 0.000 0.306 495 V C -0.912 175.229 176.094 0.079 0.000 1.084 495 V CA -0.281 62.052 62.300 0.055 0.000 0.905 495 V CB 1.756 33.618 31.823 0.064 0.000 1.010 495 V HN 0.870 nan 8.190 nan 0.000 0.424 496 I N 5.278 125.892 120.570 0.075 0.000 2.646 496 I HA 0.695 4.865 4.170 -0.000 0.000 0.299 496 I C -1.367 174.801 176.117 0.087 0.000 1.036 496 I CA -0.740 60.628 61.300 0.114 0.000 1.074 496 I CB 1.817 39.888 38.000 0.118 0.000 1.258 496 I HN 0.600 nan 8.210 nan 0.000 0.430 497 I N 6.459 127.088 120.570 0.098 0.000 2.500 497 I HA 0.384 4.554 4.170 -0.000 0.000 0.286 497 I C -1.480 174.606 176.117 -0.051 0.000 1.063 497 I CA -0.499 60.826 61.300 0.041 0.000 1.062 497 I CB 1.681 39.741 38.000 0.101 0.000 1.223 497 I HN 0.568 nan 8.210 nan 0.000 0.435 498 D N 4.713 125.011 120.400 -0.169 0.000 2.801 498 D HA 0.506 5.146 4.640 -0.000 0.000 0.277 498 D C 1.021 176.920 176.300 -0.668 0.000 1.125 498 D CA -0.567 53.136 54.000 -0.496 0.000 1.102 498 D CB 0.755 41.428 40.800 -0.212 0.000 1.400 498 D HN 0.347 nan 8.370 nan 0.000 0.601 499 A N -0.515 121.817 122.820 -0.813 0.000 2.042 499 A HA -0.192 4.128 4.320 -0.000 0.000 0.222 499 A C 1.195 178.832 177.584 0.089 0.000 1.167 499 A CA 1.781 53.646 52.037 -0.288 0.000 0.649 499 A CB -0.834 18.112 19.000 -0.091 0.000 0.809 499 A HN 0.537 nan 8.150 nan 0.000 0.457 500 D N -0.588 119.809 120.400 -0.005 0.000 2.324 500 D HA 0.363 5.003 4.640 -0.000 0.000 0.235 500 D C 1.094 177.353 176.300 -0.068 0.000 1.095 500 D CA 1.217 55.227 54.000 0.016 0.000 0.871 500 D CB -0.172 40.619 40.800 -0.016 0.000 0.906 500 D HN 0.662 nan 8.370 nan 0.000 0.522 501 G N 0.426 109.132 108.800 -0.155 0.000 2.631 501 G HA2 0.074 4.034 3.960 -0.000 0.000 0.504 501 G HA3 0.074 4.034 3.960 -0.000 0.000 0.504 501 G C -0.594 174.154 174.900 -0.253 0.000 1.306 501 G CA -0.514 44.275 45.100 -0.518 0.000 0.897 501 G HN 0.373 nan 8.290 nan 0.000 0.520 502 A N -0.695 121.981 122.820 -0.240 0.000 2.301 502 A HA 0.901 5.221 4.320 -0.000 0.000 0.298 502 A C 0.522 178.075 177.584 -0.051 0.000 1.185 502 A CA 0.347 52.333 52.037 -0.085 0.000 0.830 502 A CB 0.785 19.762 19.000 -0.038 0.000 1.112 502 A HN 2.373 nan 8.150 nan 0.000 0.508 503 V N 0.060 119.965 119.914 -0.014 0.000 2.841 503 V HA 0.496 4.616 4.120 -0.000 0.000 0.310 503 V C -0.878 175.224 176.094 0.014 0.000 1.090 503 V CA -1.197 61.100 62.300 -0.005 0.000 0.930 503 V CB 1.937 33.752 31.823 -0.014 0.000 1.014 503 V HN 0.734 nan 8.190 nan 0.000 0.425 504 D N 2.598 123.007 120.400 0.016 0.000 2.383 504 D HA 0.304 4.944 4.640 -0.000 0.000 0.252 504 D C 0.183 176.489 176.300 0.010 0.000 1.166 504 D CA 0.245 54.256 54.000 0.019 0.000 0.879 504 D CB 2.041 42.854 40.800 0.023 0.000 1.164 504 D HN 0.518 nan 8.370 nan 0.000 0.462 505 V N 5.189 125.109 119.914 0.010 0.000 2.686 505 V HA 0.128 4.248 4.120 -0.000 0.000 0.295 505 V C -1.673 174.418 176.094 -0.006 0.000 1.055 505 V CA -1.141 61.158 62.300 -0.001 0.000 1.050 505 V CB 0.852 32.674 31.823 -0.001 0.000 0.984 505 V HN 0.460 nan 8.190 nan 0.000 0.482 506 P HA 0.131 nan 4.420 nan 0.000 0.276 506 P C 0.655 177.937 177.300 -0.030 0.000 1.235 506 P CA -0.142 62.948 63.100 -0.018 0.000 0.772 506 P CB 1.048 32.734 31.700 -0.023 0.000 0.871 507 E N 3.387 123.580 120.200 -0.012 0.000 2.149 507 E HA -0.327 4.023 4.350 -0.000 0.000 0.215 507 E C 1.727 178.259 176.600 -0.112 0.000 1.055 507 E CA 2.906 59.299 56.400 -0.012 0.000 0.870 507 E CB -0.395 29.333 29.700 0.046 0.000 0.764 507 E HN 0.530 nan 8.360 nan 0.000 0.463 508 S N 0.127 115.766 115.700 -0.101 0.000 2.402 508 S HA -0.272 4.198 4.470 -0.000 0.000 0.233 508 S C 1.953 176.450 174.600 -0.171 0.000 1.030 508 S CA 1.455 59.566 58.200 -0.148 0.000 1.003 508 S CB -0.453 62.697 63.200 -0.083 0.000 0.813 508 S HN 0.256 nan 8.310 nan 0.000 0.477 509 R N 1.418 121.843 120.500 -0.124 0.000 2.115 509 R HA 0.248 4.588 4.340 -0.000 0.000 0.230 509 R C 1.896 178.112 176.300 -0.140 0.000 1.111 509 R CA 1.362 57.395 56.100 -0.112 0.000 0.976 509 R CB -0.869 29.386 30.300 -0.075 0.000 0.870 509 R HN 0.599 nan 8.270 nan 0.000 0.445 510 I N -0.005 120.466 120.570 -0.165 0.000 2.339 510 I HA -0.045 4.125 4.170 -0.000 0.000 0.245 510 I C 2.235 178.153 176.117 -0.331 0.000 1.096 510 I CA 0.986 62.188 61.300 -0.163 0.000 1.408 510 I CB -0.395 37.559 38.000 -0.077 0.000 1.092 510 I HN 0.253 nan 8.210 nan 0.000 0.423 511 A N 0.085 122.496 122.820 -0.682 0.000 1.927 511 A HA -0.308 4.012 4.320 -0.000 0.000 0.220 511 A C 2.281 179.559 177.584 -0.511 0.000 1.185 511 A CA 2.152 53.457 52.037 -1.221 0.000 0.639 511 A CB -0.671 17.508 19.000 -1.368 0.000 0.820 511 A HN 0.489 nan 8.150 nan 0.000 0.451 512 E N -1.226 118.784 120.200 -0.317 0.000 2.427 512 E HA -0.039 4.310 4.350 -0.000 0.000 0.196 512 E C 1.528 178.043 176.600 -0.143 0.000 1.028 512 E CA 0.239 56.528 56.400 -0.185 0.000 0.864 512 E CB 0.003 29.620 29.700 -0.137 0.000 0.813 512 E HN 0.438 nan 8.360 nan 0.000 0.514 513 L N 0.209 121.344 121.223 -0.147 0.000 2.270 513 L HA 0.069 4.409 4.340 -0.000 0.000 0.210 513 L C 2.055 178.867 176.870 -0.098 0.000 1.104 513 L CA 1.262 56.039 54.840 -0.104 0.000 0.804 513 L CB -0.463 41.544 42.059 -0.085 0.000 0.937 513 L HN 0.044 nan 8.230 nan 0.000 0.450 514 A N -0.314 122.450 122.820 -0.093 0.000 1.832 514 A HA -0.210 4.110 4.320 -0.000 0.000 0.214 514 A C 2.387 179.931 177.584 -0.066 0.000 1.200 514 A CA 1.628 53.645 52.037 -0.034 0.000 0.610 514 A CB -0.533 18.549 19.000 0.136 0.000 0.842 514 A HN 0.348 nan 8.150 nan 0.000 0.444 515 R N -0.438 120.040 120.500 -0.036 0.000 2.113 515 R HA -0.210 4.130 4.340 -0.000 0.000 0.244 515 R C 2.438 178.695 176.300 -0.072 0.000 1.142 515 R CA 1.502 57.583 56.100 -0.032 0.000 0.953 515 R CB -0.646 29.639 30.300 -0.025 0.000 0.860 515 R HN 0.550 nan 8.270 nan 0.000 0.438 516 A N 1.067 123.837 122.820 -0.084 0.000 1.903 516 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 516 A C 2.178 179.693 177.584 -0.114 0.000 1.191 516 A CA 1.716 53.702 52.037 -0.086 0.000 0.638 516 A CB -0.607 18.343 19.000 -0.082 0.000 0.823 516 A HN 0.256 nan 8.150 nan 0.000 0.451 517 I N -0.680 119.789 120.570 -0.168 0.000 2.252 517 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 517 I C 2.356 178.291 176.117 -0.302 0.000 1.102 517 I CA 1.080 62.225 61.300 -0.258 0.000 1.385 517 I CB -0.315 37.451 38.000 -0.390 0.000 1.064 517 I HN 0.323 nan 8.210 nan 0.000 0.414 518 I N 0.690 121.084 120.570 -0.292 0.000 2.076 518 I HA -0.342 3.828 4.170 -0.000 0.000 0.237 518 I C 2.661 178.730 176.117 -0.080 0.000 1.059 518 I CA 1.748 62.943 61.300 -0.174 0.000 1.317 518 I CB -0.359 37.609 38.000 -0.054 0.000 1.037 518 I HN 0.225 nan 8.210 nan 0.000 0.398 519 E N 0.683 120.847 120.200 -0.061 0.000 2.097 519 E HA -0.284 4.066 4.350 -0.000 0.000 0.196 519 E C 2.177 178.752 176.600 -0.041 0.000 1.000 519 E CA 1.926 58.304 56.400 -0.038 0.000 0.804 519 E CB -0.215 29.464 29.700 -0.035 0.000 0.740 519 E HN 0.328 nan 8.360 nan 0.000 0.454 520 S N -0.936 114.727 115.700 -0.062 0.000 2.474 520 S HA -0.057 4.413 4.470 -0.000 0.000 0.235 520 S C 1.731 176.306 174.600 -0.041 0.000 0.997 520 S CA 0.550 58.718 58.200 -0.053 0.000 0.949 520 S CB -0.163 62.996 63.200 -0.068 0.000 0.766 520 S HN 0.159 nan 8.310 nan 0.000 0.517 521 R N 1.266 121.739 120.500 -0.045 0.000 2.173 521 R HA 0.316 4.656 4.340 -0.000 0.000 0.208 521 R C 1.158 177.463 176.300 0.008 0.000 1.035 521 R CA 0.166 56.261 56.100 -0.009 0.000 1.004 521 R CB -0.987 29.324 30.300 0.017 0.000 0.917 521 R HN 0.338 nan 8.270 nan 0.000 0.462 522 S N 0.000 115.701 115.700 0.002 0.000 2.498 522 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 522 S CA 0.000 58.204 58.200 0.007 0.000 1.107 522 S CB 0.000 63.203 63.200 0.004 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517