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 2agt_1_A DATA FIRST_RESID 0 DATA SEQUENCE MASRILLNNG AKMPILGLGT WKSPPGQVTE AVKVAIDVGY RHIDCAHVYQ DATA SEQUENCE NENEVGVAIQ EKLREQVVKR EELFIVSKLW CTYHEKGLVK GACQKTLSDL DATA SEQUENCE KLDYLDLYLI HWPTGFKPGK EFFPLDESGN VVPSDTNILD TWAAMEELVD DATA SEQUENCE EGLVKAIGIS NFNHLQVEMI LNKPGLKYKP AVNQIECHPY LTQEKLIQYC DATA SEQUENCE QSKGIVVTAY SPLGSPDRPW AKPEDPSLLE DPRIKAIAAK HNKTTAQVLI DATA SEQUENCE RFPMQRNLVV IPKSVTPERI AENFKVFDFE LSSQDMTTLL SYNRNWRVCA DATA SEQUENCE PLSCTSHKDY PFHEEF 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.325 176.300 0.042 0.000 1.140 0 M CA 0.000 55.310 55.300 0.017 0.000 0.988 0 M CB 0.000 32.612 32.600 0.021 0.000 1.302 1 A N 1.908 124.738 122.820 0.018 0.000 2.407 1 A HA 0.503 4.841 4.320 0.029 0.000 0.248 1 A C 0.998 178.605 177.584 0.038 0.000 1.082 1 A CA 0.338 52.380 52.037 0.009 0.000 0.785 1 A CB 0.244 19.239 19.000 -0.008 0.000 1.020 1 A HN 1.241 nan 8.150 nan 0.000 0.489 2 S N 1.854 117.546 115.700 -0.013 0.000 2.481 2 S HA 0.010 4.498 4.470 0.029 0.000 0.231 2 S C 0.782 175.397 174.600 0.026 0.000 0.996 2 S CA 0.540 58.735 58.200 -0.009 0.000 0.942 2 S CB -0.110 62.950 63.200 -0.233 0.000 0.768 2 S HN 0.703 nan 8.310 nan 0.000 0.520 3 R N -0.229 120.268 120.500 -0.005 0.000 2.807 3 R HA 0.676 5.033 4.340 0.029 0.000 0.276 3 R C -1.357 174.919 176.300 -0.040 0.000 0.979 3 R CA -0.758 55.323 56.100 -0.031 0.000 0.928 3 R CB 1.849 32.126 30.300 -0.038 0.000 1.191 3 R HN 0.281 nan 8.270 nan 0.000 0.471 4 I N 2.117 122.644 120.570 -0.071 0.000 2.474 4 I HA 0.251 4.438 4.170 0.029 0.000 0.294 4 I C -1.011 175.065 176.117 -0.068 0.000 1.005 4 I CA -1.268 59.993 61.300 -0.065 0.000 1.113 4 I CB 1.627 39.585 38.000 -0.071 0.000 1.289 4 I HN 0.414 nan 8.210 nan 0.000 0.436 5 L N 8.171 129.368 121.223 -0.044 0.000 2.360 5 L HA 0.390 4.748 4.340 0.029 0.000 0.276 5 L C -0.882 175.972 176.870 -0.026 0.000 1.121 5 L CA 0.318 55.141 54.840 -0.028 0.000 0.845 5 L CB 0.518 42.566 42.059 -0.018 0.000 1.143 5 L HN 0.489 nan 8.230 nan 0.000 0.452 6 L N 4.147 125.363 121.223 -0.012 0.000 2.416 6 L HA 0.339 4.696 4.340 0.029 0.000 0.262 6 L C 1.122 178.000 176.870 0.014 0.000 1.093 6 L CA -0.693 54.150 54.840 0.004 0.000 0.801 6 L CB 0.683 42.764 42.059 0.036 0.000 1.191 6 L HN 0.755 nan 8.230 nan 0.000 0.459 7 N N 0.505 119.216 118.700 0.019 0.000 2.575 7 N HA -0.150 4.607 4.740 0.029 0.000 0.192 7 N C 0.585 176.119 175.510 0.040 0.000 1.200 7 N CA 0.351 53.416 53.050 0.025 0.000 0.897 7 N CB -0.544 37.958 38.487 0.024 0.000 0.990 7 N HN 0.648 nan 8.380 nan 0.000 0.449 8 N N -0.697 118.024 118.700 0.036 0.000 2.270 8 N HA 0.127 4.885 4.740 0.029 0.000 0.198 8 N C 1.096 176.613 175.510 0.012 0.000 1.117 8 N CA 0.475 53.537 53.050 0.020 0.000 0.845 8 N CB -0.178 38.304 38.487 -0.008 0.000 0.980 8 N HN 0.278 nan 8.380 nan 0.000 0.486 9 G N -0.920 107.891 108.800 0.018 0.000 2.199 9 G HA2 -0.200 3.777 3.960 0.029 0.000 0.254 9 G HA3 -0.200 3.777 3.960 0.029 0.000 0.254 9 G C 0.229 175.141 174.900 0.020 0.000 0.982 9 G CA 0.257 45.365 45.100 0.013 0.000 0.632 9 G HN 0.833 nan 8.290 nan 0.000 0.529 10 A N -0.123 122.721 122.820 0.041 0.000 2.279 10 A HA 0.766 5.104 4.320 0.029 0.000 0.303 10 A C 0.295 177.922 177.584 0.072 0.000 1.108 10 A CA -0.165 51.918 52.037 0.076 0.000 0.830 10 A CB 0.713 19.792 19.000 0.132 0.000 1.106 10 A HN 0.321 nan 8.150 nan 0.000 0.493 11 K N 0.688 121.134 120.400 0.077 0.000 2.159 11 K HA 0.484 4.821 4.320 0.029 0.000 0.266 11 K C -0.869 175.687 176.600 -0.074 0.000 0.975 11 K CA -0.076 56.214 56.287 0.005 0.000 0.865 11 K CB 1.766 34.270 32.500 0.007 0.000 1.087 11 K HN 0.756 nan 8.250 nan 0.000 0.446 12 M N 4.538 123.960 119.600 -0.297 0.000 2.243 12 M HA 0.350 4.848 4.480 0.029 0.000 0.324 12 M C -2.550 173.489 176.300 -0.435 0.000 1.031 12 M CA -2.124 52.692 55.300 -0.807 0.000 0.949 12 M CB 1.724 33.752 32.600 -0.953 0.000 1.615 12 M HN 0.199 nan 8.290 nan 0.000 0.430 13 P HA 0.031 nan 4.420 nan 0.000 0.267 13 P C 0.553 177.897 177.300 0.073 0.000 1.205 13 P CA 0.084 63.173 63.100 -0.019 0.000 0.765 13 P CB 0.140 31.927 31.700 0.144 0.000 0.828 14 I N 1.108 121.732 120.570 0.090 0.000 2.830 14 I HA 0.029 4.216 4.170 0.029 0.000 0.263 14 I C 0.305 176.492 176.117 0.117 0.000 1.230 14 I CA 1.026 62.376 61.300 0.083 0.000 1.480 14 I CB -0.114 37.907 38.000 0.036 0.000 1.095 14 I HN 0.102 nan 8.210 nan 0.000 0.455 15 L N 2.079 123.409 121.223 0.178 0.000 2.322 15 L HA 0.876 5.234 4.340 0.029 0.000 0.281 15 L C -0.121 176.840 176.870 0.152 0.000 1.014 15 L CA -0.317 54.590 54.840 0.112 0.000 0.815 15 L CB 1.270 43.347 42.059 0.029 0.000 1.247 15 L HN 0.152 nan 8.230 nan 0.000 0.421 16 G N 3.676 112.474 108.800 -0.004 0.000 2.680 16 G HA2 0.548 4.526 3.960 0.029 0.000 0.290 16 G HA3 0.548 4.526 3.960 0.029 0.000 0.290 16 G C -2.071 172.923 174.900 0.157 0.000 1.355 16 G CA -0.751 44.235 45.100 -0.190 0.000 0.903 16 G HN 0.620 nan 8.290 nan 0.000 0.474 17 L N 1.393 122.731 121.223 0.190 0.000 2.264 17 L HA 0.698 5.055 4.340 0.029 0.000 0.289 17 L C 0.857 177.762 176.870 0.058 0.000 1.044 17 L CA -0.173 54.728 54.840 0.102 0.000 0.807 17 L CB 0.928 42.904 42.059 -0.139 0.000 1.192 17 L HN 0.650 nan 8.230 nan 0.000 0.425 18 G N 1.796 110.645 108.800 0.081 0.000 2.476 18 G HA2 0.426 4.403 3.960 0.029 0.000 0.269 18 G HA3 0.426 4.403 3.960 0.029 0.000 0.269 18 G C 0.424 175.372 174.900 0.080 0.000 1.195 18 G CA 0.309 45.475 45.100 0.111 0.000 0.843 18 G HN 0.776 nan 8.290 nan 0.000 0.545 19 T N -2.953 111.674 114.554 0.121 0.000 3.087 19 T HA 0.051 4.419 4.350 0.029 0.000 0.283 19 T C 0.190 174.872 174.700 -0.031 0.000 0.956 19 T CA -0.504 61.652 62.100 0.093 0.000 0.894 19 T CB -0.073 68.913 68.868 0.197 0.000 1.160 19 T HN 0.449 nan 8.240 nan 0.000 0.532 20 W N 4.023 124.993 121.300 -0.550 0.000 2.308 20 W HA 0.422 5.102 4.660 0.033 0.000 0.324 20 W C 0.556 176.853 176.519 -0.371 0.000 1.387 20 W CA -0.317 56.475 57.345 -0.921 0.000 1.250 20 W CB 0.042 28.865 29.460 -1.063 0.000 1.257 20 W HN 0.444 nan 8.180 nan 0.000 0.554 21 K N 1.963 122.081 120.400 -0.470 0.000 3.548 21 K HA -0.188 4.150 4.320 0.029 0.000 0.296 21 K C 0.318 176.776 176.600 -0.237 0.000 1.324 21 K CA 1.056 57.057 56.287 -0.477 0.000 0.976 21 K CB -1.880 30.149 32.500 -0.786 0.000 1.294 21 K HN 0.358 nan 8.250 nan 0.000 0.464 22 S N 2.620 118.232 115.700 -0.145 0.000 2.481 22 S HA 0.185 4.673 4.470 0.029 0.000 0.282 22 S C -2.177 172.398 174.600 -0.042 0.000 1.243 22 S CA -0.766 57.386 58.200 -0.080 0.000 1.078 22 S CB 0.527 63.702 63.200 -0.041 0.000 0.916 22 S HN 0.002 nan 8.310 nan 0.000 0.495 23 P HA 0.106 nan 4.420 nan 0.000 0.269 23 P C -1.734 175.566 177.300 -0.001 0.000 1.209 23 P CA -1.363 61.723 63.100 -0.022 0.000 0.776 23 P CB 0.157 31.838 31.700 -0.031 0.000 0.876 24 P HA -0.119 nan 4.420 nan 0.000 0.220 24 P C 1.247 178.555 177.300 0.012 0.000 1.148 24 P CA 1.658 64.773 63.100 0.024 0.000 0.803 24 P CB -0.325 31.395 31.700 0.033 0.000 0.782 25 G N -0.781 108.021 108.800 0.004 0.000 2.920 25 G HA2 -0.093 3.885 3.960 0.029 0.000 0.208 25 G HA3 -0.093 3.885 3.960 0.029 0.000 0.208 25 G C 1.478 176.374 174.900 -0.007 0.000 1.159 25 G CA 0.137 45.236 45.100 -0.000 0.000 0.784 25 G HN 0.297 nan 8.290 nan 0.000 0.535 26 Q N -1.007 118.786 119.800 -0.011 0.000 2.471 26 Q HA 0.170 4.528 4.340 0.029 0.000 0.241 26 Q C 2.356 178.344 176.000 -0.020 0.000 0.886 26 Q CA 0.016 55.807 55.803 -0.019 0.000 0.953 26 Q CB 0.373 29.094 28.738 -0.028 0.000 1.108 26 Q HN 0.262 nan 8.270 nan 0.000 0.575 27 V N 0.896 120.803 119.914 -0.012 0.000 2.626 27 V HA -0.193 3.945 4.120 0.029 0.000 0.252 27 V C 1.789 177.877 176.094 -0.011 0.000 1.067 27 V CA 2.057 64.350 62.300 -0.011 0.000 1.081 27 V CB -0.243 31.586 31.823 0.011 0.000 0.686 27 V HN 0.412 nan 8.190 nan 0.000 0.468 28 T N 0.070 114.621 114.554 -0.005 0.000 2.708 28 T HA -0.210 4.157 4.350 0.029 0.000 0.266 28 T C 1.784 176.473 174.700 -0.019 0.000 1.037 28 T CA 1.909 64.005 62.100 -0.007 0.000 1.146 28 T CB -0.232 68.635 68.868 -0.002 0.000 0.865 28 T HN 0.574 nan 8.240 nan 0.000 0.435 29 E N 1.447 121.635 120.200 -0.021 0.000 2.077 29 E HA -0.046 4.322 4.350 0.029 0.000 0.193 29 E C 2.204 178.778 176.600 -0.043 0.000 0.989 29 E CA 1.334 57.718 56.400 -0.027 0.000 0.800 29 E CB -0.586 29.100 29.700 -0.023 0.000 0.746 29 E HN 0.435 nan 8.360 nan 0.000 0.452 30 A N -0.059 122.731 122.820 -0.050 0.000 1.883 30 A HA -0.157 4.181 4.320 0.029 0.000 0.217 30 A C 2.500 180.018 177.584 -0.110 0.000 1.186 30 A CA 1.774 53.763 52.037 -0.079 0.000 0.624 30 A CB -0.778 18.176 19.000 -0.076 0.000 0.822 30 A HN 0.206 nan 8.150 nan 0.000 0.444 31 V N -0.040 119.826 119.914 -0.081 0.000 2.427 31 V HA -0.237 3.901 4.120 0.029 0.000 0.248 31 V C 2.411 178.460 176.094 -0.074 0.000 1.051 31 V CA 2.222 64.471 62.300 -0.085 0.000 1.048 31 V CB -0.665 31.136 31.823 -0.037 0.000 0.666 31 V HN 0.537 nan 8.190 nan 0.000 0.456 32 K N -0.152 120.218 120.400 -0.051 0.000 2.009 32 K HA -0.161 4.177 4.320 0.029 0.000 0.210 32 K C 2.095 178.665 176.600 -0.050 0.000 1.049 32 K CA 1.602 57.865 56.287 -0.040 0.000 0.929 32 K CB -0.495 31.988 32.500 -0.027 0.000 0.714 32 K HN 0.305 nan 8.250 nan 0.000 0.440 33 V N 1.391 121.268 119.914 -0.061 0.000 2.295 33 V HA -0.288 3.849 4.120 0.029 0.000 0.246 33 V C 2.360 178.403 176.094 -0.085 0.000 1.049 33 V CA 2.060 64.325 62.300 -0.059 0.000 1.024 33 V CB -0.748 31.042 31.823 -0.055 0.000 0.648 33 V HN 0.400 nan 8.190 nan 0.000 0.447 34 A N -0.166 122.551 122.820 -0.173 0.000 1.883 34 A HA -0.235 4.102 4.320 0.029 0.000 0.217 34 A C 2.202 179.739 177.584 -0.077 0.000 1.186 34 A CA 2.241 54.096 52.037 -0.303 0.000 0.624 34 A CB -0.612 18.005 19.000 -0.638 0.000 0.822 34 A HN 0.496 nan 8.150 nan 0.000 0.444 35 I N -0.188 120.347 120.570 -0.058 0.000 2.226 35 I HA -0.240 3.947 4.170 0.029 0.000 0.245 35 I C 1.795 177.893 176.117 -0.032 0.000 1.100 35 I CA 1.499 62.790 61.300 -0.015 0.000 1.374 35 I CB -0.370 37.625 38.000 -0.007 0.000 1.057 35 I HN 0.271 nan 8.210 nan 0.000 0.413 36 D N 0.152 120.532 120.400 -0.033 0.000 2.182 36 D HA -0.139 4.519 4.640 0.029 0.000 0.201 36 D C 1.953 178.230 176.300 -0.038 0.000 0.986 36 D CA 1.595 55.578 54.000 -0.028 0.000 0.847 36 D CB -0.130 40.659 40.800 -0.019 0.000 0.942 36 D HN 0.375 nan 8.370 nan 0.000 0.467 37 V N -3.877 116.006 119.914 -0.051 0.000 3.596 37 V HA 0.586 4.723 4.120 0.029 0.000 0.289 37 V C 1.292 177.212 176.094 -0.291 0.000 1.336 37 V CA 0.674 62.932 62.300 -0.069 0.000 1.137 37 V CB 0.348 32.182 31.823 0.019 0.000 0.966 37 V HN 0.219 nan 8.190 nan 0.000 0.428 38 G N -1.063 107.523 108.800 -0.357 0.000 2.229 38 G HA2 -0.211 3.767 3.960 0.029 0.000 0.189 38 G HA3 -0.211 3.767 3.960 0.029 0.000 0.189 38 G C -0.248 174.247 174.900 -0.676 0.000 1.000 38 G CA -0.115 44.646 45.100 -0.565 0.000 0.663 38 G HN 0.494 nan 8.290 nan 0.000 0.493 39 Y N 1.032 120.911 120.300 -0.702 0.000 2.497 39 Y HA 0.529 5.097 4.550 0.029 0.000 0.334 39 Y C 1.714 177.597 175.900 -0.028 0.000 1.199 39 Y CA 0.074 58.031 58.100 -0.238 0.000 1.425 39 Y CB 0.637 39.041 38.460 -0.093 0.000 1.291 39 Y HN 0.003 nan 8.280 nan 0.000 0.562 40 R N 1.127 121.785 120.500 0.265 0.000 2.549 40 R HA 0.082 4.439 4.340 0.029 0.000 0.344 40 R C -0.720 175.788 176.300 0.347 0.000 0.979 40 R CA -0.071 56.171 56.100 0.237 0.000 1.140 40 R CB 0.080 30.492 30.300 0.187 0.000 1.377 40 R HN 0.800 nan 8.270 nan 0.000 0.541 41 H N 0.400 119.633 119.070 0.272 0.000 2.744 41 H HA 0.411 4.985 4.556 0.029 0.000 0.339 41 H C -1.051 174.444 175.328 0.278 0.000 1.004 41 H CA -0.650 55.575 56.048 0.296 0.000 1.257 41 H CB 1.306 31.219 29.762 0.251 0.000 1.552 41 H HN -0.186 nan 8.280 nan 0.000 0.522 42 I N 4.229 125.069 120.570 0.450 0.000 2.465 42 I HA 0.123 4.311 4.170 0.029 0.000 0.291 42 I C -0.380 175.934 176.117 0.329 0.000 1.014 42 I CA -0.570 60.883 61.300 0.256 0.000 1.093 42 I CB 1.489 39.589 38.000 0.165 0.000 1.267 42 I HN 0.729 nan 8.210 nan 0.000 0.431 43 D N 5.086 125.626 120.400 0.234 0.000 2.280 43 D HA 0.529 5.186 4.640 0.029 0.000 0.236 43 D C -0.866 175.604 176.300 0.283 0.000 1.082 43 D CA 0.112 54.279 54.000 0.279 0.000 0.834 43 D CB 0.972 41.925 40.800 0.253 0.000 1.100 43 D HN 0.517 nan 8.370 nan 0.000 0.486 44 C N 2.824 122.264 119.300 0.233 0.000 2.913 44 C HA 1.047 5.524 4.460 0.029 0.000 0.322 44 C C -0.370 174.588 174.990 -0.052 0.000 1.292 44 C CA -0.587 58.545 59.018 0.190 0.000 1.649 44 C CB 0.974 28.792 27.740 0.129 0.000 2.139 44 C HN 0.802 nan 8.230 nan 0.000 0.475 45 A N -0.744 121.889 122.820 -0.311 0.000 2.594 45 A HA 0.583 4.920 4.320 0.029 0.000 0.296 45 A C -0.087 177.338 177.584 -0.266 0.000 1.061 45 A CA -0.261 51.486 52.037 -0.483 0.000 0.689 45 A CB 0.207 18.539 19.000 -1.113 0.000 1.280 45 A HN 1.066 nan 8.150 nan 0.000 0.406 46 H N 1.305 120.306 119.070 -0.115 0.000 2.387 46 H HA -0.103 4.471 4.556 0.029 0.000 0.299 46 H C 1.566 176.776 175.328 -0.196 0.000 1.099 46 H CA 3.060 59.083 56.048 -0.041 0.000 1.315 46 H CB 0.318 30.145 29.762 0.109 0.000 1.380 46 H HN 0.454 nan 8.280 nan 0.000 0.513 47 V N 0.313 119.907 119.914 -0.533 0.000 3.078 47 V HA -0.187 3.951 4.120 0.029 0.000 0.265 47 V C 1.111 177.049 176.094 -0.260 0.000 1.122 47 V CA 1.153 62.879 62.300 -0.956 0.000 1.141 47 V CB -0.812 30.089 31.823 -1.537 0.000 0.735 47 V HN 0.510 nan 8.190 nan 0.000 0.498 48 Y N 0.238 120.476 120.300 -0.103 0.000 2.516 48 Y HA 0.113 4.681 4.550 0.031 0.000 0.291 48 Y C 1.792 177.735 175.900 0.072 0.000 1.131 48 Y CA -0.211 57.940 58.100 0.085 0.000 1.281 48 Y CB -0.853 37.713 38.460 0.177 0.000 1.013 48 Y HN 0.465 nan 8.280 nan 0.000 0.554 49 Q N 0.136 120.010 119.800 0.124 0.000 2.489 49 Q HA -0.254 4.103 4.340 0.029 0.000 0.259 49 Q C -0.143 175.925 176.000 0.114 0.000 0.934 49 Q CA 0.816 56.676 55.803 0.095 0.000 1.131 49 Q CB -2.047 26.771 28.738 0.134 0.000 1.472 49 Q HN 0.681 nan 8.270 nan 0.000 0.560 50 N N -1.899 116.885 118.700 0.140 0.000 2.232 50 N HA 0.092 4.849 4.740 0.029 0.000 0.240 50 N C 0.509 176.088 175.510 0.116 0.000 1.307 50 N CA -0.068 53.056 53.050 0.123 0.000 0.859 50 N CB 0.309 38.874 38.487 0.129 0.000 1.260 50 N HN 0.198 nan 8.380 nan 0.000 0.501 51 E N 0.462 120.732 120.200 0.117 0.000 2.153 51 E HA -0.166 4.201 4.350 0.029 0.000 0.194 51 E C 0.982 177.628 176.600 0.075 0.000 0.988 51 E CA 0.844 57.306 56.400 0.102 0.000 0.811 51 E CB -0.045 29.722 29.700 0.112 0.000 0.746 51 E HN 0.355 nan 8.360 nan 0.000 0.466 52 N N 1.303 120.047 118.700 0.074 0.000 2.069 52 N HA -0.197 4.560 4.740 0.029 0.000 0.191 52 N C 1.465 176.999 175.510 0.041 0.000 1.031 52 N CA 1.525 54.607 53.050 0.053 0.000 0.852 52 N CB 0.068 38.588 38.487 0.054 0.000 1.018 52 N HN 0.065 nan 8.380 nan 0.000 0.423 53 E N -0.645 119.582 120.200 0.045 0.000 2.107 53 E HA -0.032 4.336 4.350 0.029 0.000 0.191 53 E C 2.076 178.695 176.600 0.031 0.000 0.982 53 E CA 0.611 57.032 56.400 0.034 0.000 0.809 53 E CB -0.197 29.524 29.700 0.035 0.000 0.756 53 E HN 0.110 nan 8.360 nan 0.000 0.459 54 V N 0.743 120.683 119.914 0.045 0.000 2.287 54 V HA -0.252 3.885 4.120 0.029 0.000 0.248 54 V C 2.281 178.389 176.094 0.024 0.000 1.053 54 V CA 2.113 64.437 62.300 0.040 0.000 1.027 54 V CB -1.154 30.709 31.823 0.067 0.000 0.646 54 V HN 0.462 nan 8.190 nan 0.000 0.447 55 G N -0.392 108.422 108.800 0.023 0.000 2.442 55 G HA2 -0.213 3.764 3.960 0.029 0.000 0.219 55 G HA3 -0.213 3.764 3.960 0.029 0.000 0.219 55 G C 1.673 176.573 174.900 0.000 0.000 1.141 55 G CA 1.181 46.284 45.100 0.005 0.000 0.763 55 G HN 0.386 nan 8.290 nan 0.000 0.554 56 V N 1.511 121.429 119.914 0.006 0.000 2.332 56 V HA -0.191 3.947 4.120 0.029 0.000 0.248 56 V C 3.314 179.407 176.094 -0.002 0.000 1.055 56 V CA 2.153 64.454 62.300 0.002 0.000 1.038 56 V CB -0.874 30.952 31.823 0.006 0.000 0.651 56 V HN 0.497 nan 8.190 nan 0.000 0.450 57 A N -0.143 122.677 122.820 -0.002 0.000 1.873 57 A HA -0.157 4.181 4.320 0.029 0.000 0.215 57 A C 2.173 179.752 177.584 -0.008 0.000 1.186 57 A CA 1.893 53.926 52.037 -0.007 0.000 0.616 57 A CB -0.534 18.460 19.000 -0.009 0.000 0.823 57 A HN 0.495 nan 8.150 nan 0.000 0.442 58 I N -0.640 119.926 120.570 -0.007 0.000 2.163 58 I HA -0.317 3.870 4.170 0.029 0.000 0.243 58 I C 2.794 178.901 176.117 -0.017 0.000 1.085 58 I CA 1.958 63.251 61.300 -0.012 0.000 1.347 58 I CB -0.341 37.649 38.000 -0.017 0.000 1.044 58 I HN 0.431 nan 8.210 nan 0.000 0.408 59 Q N 1.298 121.087 119.800 -0.018 0.000 2.084 59 Q HA -0.271 4.087 4.340 0.029 0.000 0.202 59 Q C 2.015 178.007 176.000 -0.013 0.000 0.978 59 Q CA 2.057 57.849 55.803 -0.019 0.000 0.844 59 Q CB -0.285 28.442 28.738 -0.018 0.000 0.898 59 Q HN 0.536 nan 8.270 nan 0.000 0.426 60 E N -0.626 119.568 120.200 -0.010 0.000 2.077 60 E HA -0.212 4.155 4.350 0.029 0.000 0.193 60 E C 1.487 178.082 176.600 -0.008 0.000 0.989 60 E CA 1.087 57.482 56.400 -0.008 0.000 0.800 60 E CB 0.043 29.739 29.700 -0.007 0.000 0.746 60 E HN 0.148 nan 8.360 nan 0.000 0.452 61 K N 0.475 120.870 120.400 -0.008 0.000 2.148 61 K HA -0.075 4.262 4.320 0.029 0.000 0.204 61 K C 2.284 178.881 176.600 -0.005 0.000 1.050 61 K CA 0.640 56.923 56.287 -0.006 0.000 0.942 61 K CB -0.263 32.233 32.500 -0.006 0.000 0.724 61 K HN 0.298 nan 8.250 nan 0.000 0.446 62 L N 0.383 121.601 121.223 -0.008 0.000 2.027 62 L HA -0.094 4.264 4.340 0.029 0.000 0.206 62 L C 2.813 179.679 176.870 -0.006 0.000 1.074 62 L CA 1.139 55.974 54.840 -0.008 0.000 0.745 62 L CB -0.397 41.651 42.059 -0.017 0.000 0.898 62 L HN 0.160 nan 8.230 nan 0.000 0.433 63 R N 0.765 121.261 120.500 -0.007 0.000 2.096 63 R HA -0.169 4.189 4.340 0.029 0.000 0.235 63 R C 1.572 177.870 176.300 -0.003 0.000 1.127 63 R CA 1.531 57.628 56.100 -0.005 0.000 0.968 63 R CB -0.007 30.289 30.300 -0.006 0.000 0.861 63 R HN 0.426 nan 8.270 nan 0.000 0.440 64 E N 0.370 120.568 120.200 -0.003 0.000 2.476 64 E HA -0.026 4.341 4.350 0.029 0.000 0.191 64 E C -0.401 176.198 176.600 -0.001 0.000 1.064 64 E CA -0.039 56.360 56.400 -0.002 0.000 0.866 64 E CB 0.401 30.099 29.700 -0.003 0.000 0.952 64 E HN 0.304 nan 8.360 nan 0.000 0.492 65 Q N -0.876 118.924 119.800 -0.000 0.000 2.487 65 Q HA -0.200 4.158 4.340 0.029 0.000 0.279 65 Q C 0.906 176.908 176.000 0.003 0.000 1.228 65 Q CA 0.182 55.986 55.803 0.002 0.000 0.873 65 Q CB -2.078 26.662 28.738 0.003 0.000 1.260 65 Q HN 0.202 nan 8.270 nan 0.000 0.471 66 V N -1.084 118.831 119.914 0.002 0.000 2.548 66 V HA -0.092 4.046 4.120 0.029 0.000 0.249 66 V C 0.942 177.039 176.094 0.005 0.000 1.055 66 V CA 1.794 64.095 62.300 0.002 0.000 1.065 66 V CB 0.418 32.240 31.823 -0.001 0.000 0.681 66 V HN 0.317 nan 8.190 nan 0.000 0.462 67 V N -0.866 119.053 119.914 0.008 0.000 2.932 67 V HA 0.380 4.518 4.120 0.029 0.000 0.307 67 V C -0.749 175.354 176.094 0.015 0.000 1.147 67 V CA -1.540 60.769 62.300 0.015 0.000 0.951 67 V CB 2.087 33.922 31.823 0.020 0.000 1.031 67 V HN 0.195 nan 8.190 nan 0.000 0.426 68 K N 1.441 121.854 120.400 0.022 0.000 2.118 68 K HA 0.478 4.815 4.320 0.029 0.000 0.264 68 K C 0.830 177.447 176.600 0.030 0.000 1.000 68 K CA -0.807 55.494 56.287 0.024 0.000 0.929 68 K CB 1.413 33.930 32.500 0.029 0.000 1.021 68 K HN 0.582 nan 8.250 nan 0.000 0.463 69 R N 2.389 122.905 120.500 0.026 0.000 2.105 69 R HA -0.181 4.177 4.340 0.029 0.000 0.239 69 R C 1.661 178.003 176.300 0.070 0.000 1.135 69 R CA 2.021 58.133 56.100 0.020 0.000 0.967 69 R CB -0.232 30.075 30.300 0.013 0.000 0.861 69 R HN 0.798 nan 8.270 nan 0.000 0.442 70 E N 0.158 120.414 120.200 0.095 0.000 2.265 70 E HA -0.177 4.190 4.350 0.029 0.000 0.196 70 E C 0.548 177.209 176.600 0.102 0.000 0.996 70 E CA 0.991 57.459 56.400 0.113 0.000 0.832 70 E CB -0.132 29.614 29.700 0.076 0.000 0.756 70 E HN 0.424 nan 8.360 nan 0.000 0.491 71 E N 0.572 120.822 120.200 0.083 0.000 2.474 71 E HA 0.235 4.603 4.350 0.029 0.000 0.195 71 E C 0.598 177.266 176.600 0.114 0.000 1.039 71 E CA -0.053 56.401 56.400 0.089 0.000 0.881 71 E CB 0.369 30.106 29.700 0.062 0.000 0.970 71 E HN 0.304 nan 8.360 nan 0.000 0.486 72 L N 0.019 121.307 121.223 0.108 0.000 2.352 72 L HA 0.422 4.780 4.340 0.029 0.000 0.269 72 L C -0.442 176.533 176.870 0.174 0.000 1.034 72 L CA -0.852 54.066 54.840 0.129 0.000 0.806 72 L CB 0.943 43.039 42.059 0.061 0.000 1.244 72 L HN -0.130 nan 8.230 nan 0.000 0.447 73 F N 3.181 123.172 119.950 0.068 0.000 2.771 73 F HA 0.468 5.012 4.527 0.029 0.000 0.365 73 F C -0.771 175.061 175.800 0.054 0.000 1.169 73 F CA -0.608 57.411 58.000 0.031 0.000 1.093 73 F CB 0.722 39.704 39.000 -0.030 0.000 1.363 73 F HN 0.051 nan 8.300 nan 0.000 0.496 74 I N 6.561 127.059 120.570 -0.121 0.000 2.354 74 I HA 0.409 4.597 4.170 0.029 0.000 0.292 74 I C -0.422 175.667 176.117 -0.046 0.000 0.989 74 I CA -0.936 60.361 61.300 -0.006 0.000 1.188 74 I CB 1.255 39.208 38.000 -0.078 0.000 1.342 74 I HN 0.114 nan 8.210 nan 0.000 0.457 75 V N 5.348 125.343 119.914 0.134 0.000 2.513 75 V HA 0.654 4.792 4.120 0.029 0.000 0.299 75 V C 0.209 176.388 176.094 0.142 0.000 1.035 75 V CA -0.296 62.097 62.300 0.154 0.000 0.889 75 V CB 1.825 33.821 31.823 0.288 0.000 0.988 75 V HN 0.911 nan 8.190 nan 0.000 0.440 76 S N 3.618 119.416 115.700 0.163 0.000 2.806 76 S HA 0.778 5.266 4.470 0.029 0.000 0.306 76 S C -1.398 173.355 174.600 0.255 0.000 1.167 76 S CA -0.803 57.504 58.200 0.179 0.000 0.847 76 S CB 2.073 65.367 63.200 0.156 0.000 1.216 76 S HN 0.725 nan 8.310 nan 0.000 0.532 77 K N 0.571 121.083 120.400 0.186 0.000 2.508 77 K HA 0.495 4.832 4.320 0.029 0.000 0.260 77 K C -1.805 174.813 176.600 0.030 0.000 0.949 77 K CA -0.801 55.444 56.287 -0.070 0.000 0.834 77 K CB 1.886 34.235 32.500 -0.251 0.000 1.365 77 K HN 0.411 nan 8.250 nan 0.000 0.437 78 L N 2.686 123.770 121.223 -0.232 0.000 2.260 78 L HA 0.308 4.665 4.340 0.029 0.000 0.289 78 L C -0.407 176.626 176.870 0.271 0.000 1.057 78 L CA -0.149 54.694 54.840 0.005 0.000 0.811 78 L CB 0.400 42.300 42.059 -0.265 0.000 1.184 78 L HN 0.626 nan 8.230 nan 0.000 0.429 79 W N 5.627 127.084 121.300 0.262 0.000 2.093 79 W HA 0.087 4.772 4.660 0.040 0.000 0.352 79 W C 0.774 177.230 176.519 -0.106 0.000 1.294 79 W CA -0.809 56.538 57.345 0.004 0.000 1.290 79 W CB 1.346 30.698 29.460 -0.179 0.000 1.149 79 W HN 0.649 nan 8.180 nan 0.000 0.606 80 C N 1.263 119.412 119.300 -1.919 0.000 2.419 80 C HA -0.190 4.287 4.460 0.029 0.000 0.281 80 C C 2.483 176.772 174.990 -1.169 0.000 1.336 80 C CA 1.798 59.713 59.018 -1.838 0.000 1.770 80 C CB -1.772 24.092 27.740 -3.126 0.000 1.929 80 C HN 0.732 nan 8.230 nan 0.000 0.509 81 T N -3.199 110.876 114.554 -0.799 0.000 3.148 81 T HA 0.012 4.380 4.350 0.029 0.000 0.253 81 T C 0.539 175.056 174.700 -0.305 0.000 1.134 81 T CA 0.722 62.599 62.100 -0.372 0.000 1.051 81 T CB -0.483 68.301 68.868 -0.139 0.000 0.959 81 T HN 0.576 nan 8.240 nan 0.000 0.525 82 Y N 0.115 120.457 120.300 0.070 0.000 2.660 82 Y HA 0.340 4.904 4.550 0.024 0.000 0.254 82 Y C 0.776 176.765 175.900 0.148 0.000 1.176 82 Y CA -1.869 56.301 58.100 0.117 0.000 1.195 82 Y CB -0.658 37.874 38.460 0.120 0.000 1.190 82 Y HN 0.491 nan 8.280 nan 0.000 0.535 83 H N 1.073 120.154 119.070 0.018 0.000 3.268 83 H HA 0.225 4.790 4.556 0.015 0.000 0.213 83 H C -0.402 174.953 175.328 0.045 0.000 1.858 83 H CA 0.061 56.116 56.048 0.012 0.000 1.386 83 H CB -0.161 29.573 29.762 -0.048 0.000 1.734 83 H HN 0.221 nan 8.280 nan 0.000 0.612 84 E N 0.759 121.062 120.200 0.172 0.000 2.292 84 E HA 0.059 4.427 4.350 0.029 0.000 0.272 84 E C 0.777 177.430 176.600 0.089 0.000 0.881 84 E CA -0.783 55.687 56.400 0.118 0.000 0.754 84 E CB 1.464 31.228 29.700 0.107 0.000 1.201 84 E HN 0.336 nan 8.360 nan 0.000 0.425 85 K N 1.106 121.544 120.400 0.063 0.000 2.089 85 K HA -0.162 4.176 4.320 0.029 0.000 0.210 85 K C 1.408 178.029 176.600 0.036 0.000 1.048 85 K CA 2.078 58.388 56.287 0.038 0.000 0.926 85 K CB -0.421 32.096 32.500 0.030 0.000 0.714 85 K HN 0.486 nan 8.250 nan 0.000 0.448 86 G N 0.266 109.092 108.800 0.043 0.000 2.679 86 G HA2 -0.009 3.968 3.960 0.029 0.000 0.212 86 G HA3 -0.009 3.968 3.960 0.029 0.000 0.212 86 G C 1.240 176.165 174.900 0.042 0.000 1.137 86 G CA 0.381 45.502 45.100 0.036 0.000 0.787 86 G HN 0.266 nan 8.290 nan 0.000 0.534 87 L N -0.062 121.202 121.223 0.068 0.000 2.513 87 L HA 0.130 4.487 4.340 0.029 0.000 0.222 87 L C 2.531 179.414 176.870 0.022 0.000 1.096 87 L CA -0.148 54.739 54.840 0.078 0.000 0.857 87 L CB 0.234 42.411 42.059 0.198 0.000 1.026 87 L HN 0.027 nan 8.230 nan 0.000 0.469 88 V N 0.472 120.407 119.914 0.034 0.000 2.307 88 V HA -0.288 3.849 4.120 0.029 0.000 0.245 88 V C 2.551 178.642 176.094 -0.005 0.000 1.045 88 V CA 1.865 64.182 62.300 0.029 0.000 1.024 88 V CB -0.380 31.459 31.823 0.027 0.000 0.651 88 V HN 0.418 nan 8.190 nan 0.000 0.449 89 K N 0.158 120.544 120.400 -0.023 0.000 2.057 89 K HA -0.131 4.206 4.320 0.029 0.000 0.207 89 K C 2.144 178.692 176.600 -0.087 0.000 1.049 89 K CA 1.555 57.814 56.287 -0.048 0.000 0.931 89 K CB -0.556 31.919 32.500 -0.041 0.000 0.714 89 K HN 0.493 nan 8.250 nan 0.000 0.440 90 G N 0.324 109.065 108.800 -0.097 0.000 2.422 90 G HA2 -0.235 3.743 3.960 0.029 0.000 0.218 90 G HA3 -0.235 3.743 3.960 0.029 0.000 0.218 90 G C 1.535 176.299 174.900 -0.226 0.000 1.146 90 G CA 0.849 45.870 45.100 -0.132 0.000 0.769 90 G HN 0.425 nan 8.290 nan 0.000 0.547 91 A N -0.026 122.598 122.820 -0.327 0.000 1.877 91 A HA -0.124 4.214 4.320 0.029 0.000 0.216 91 A C 2.589 180.029 177.584 -0.241 0.000 1.186 91 A CA 1.810 53.545 52.037 -0.502 0.000 0.620 91 A CB -1.241 17.331 19.000 -0.714 0.000 0.822 91 A HN 0.492 nan 8.150 nan 0.000 0.443 92 C N -1.214 118.004 119.300 -0.137 0.000 2.432 92 C HA -0.121 4.357 4.460 0.029 0.000 0.277 92 C C 2.811 177.647 174.990 -0.257 0.000 1.249 92 C CA 1.836 60.686 59.018 -0.280 0.000 1.725 92 C CB -1.012 26.526 27.740 -0.335 0.000 2.028 92 C HN 0.692 nan 8.230 nan 0.000 0.477 93 Q N 1.286 120.975 119.800 -0.186 0.000 2.124 93 Q HA -0.174 4.184 4.340 0.029 0.000 0.202 93 Q C 2.131 178.056 176.000 -0.126 0.000 0.977 93 Q CA 2.192 57.909 55.803 -0.144 0.000 0.850 93 Q CB -0.404 28.269 28.738 -0.108 0.000 0.901 93 Q HN 0.673 nan 8.270 nan 0.000 0.429 94 K N -0.780 119.535 120.400 -0.141 0.000 2.057 94 K HA -0.064 4.274 4.320 0.029 0.000 0.207 94 K C 1.937 178.495 176.600 -0.070 0.000 1.049 94 K CA 2.118 58.342 56.287 -0.106 0.000 0.931 94 K CB -0.890 31.516 32.500 -0.157 0.000 0.714 94 K HN 0.237 nan 8.250 nan 0.000 0.440 95 T N 1.368 115.864 114.554 -0.097 0.000 2.708 95 T HA -0.081 4.287 4.350 0.029 0.000 0.266 95 T C 1.704 176.359 174.700 -0.075 0.000 1.037 95 T CA 1.604 63.677 62.100 -0.044 0.000 1.146 95 T CB -0.237 68.604 68.868 -0.046 0.000 0.865 95 T HN 0.138 nan 8.240 nan 0.000 0.435 96 L N 0.641 121.786 121.223 -0.131 0.000 2.042 96 L HA -0.132 4.226 4.340 0.029 0.000 0.210 96 L C 2.878 179.699 176.870 -0.081 0.000 1.076 96 L CA 1.116 55.880 54.840 -0.126 0.000 0.749 96 L CB -0.560 41.413 42.059 -0.143 0.000 0.893 96 L HN 0.231 nan 8.230 nan 0.000 0.432 97 S N -0.483 115.179 115.700 -0.063 0.000 2.368 97 S HA -0.183 4.304 4.470 0.029 0.000 0.225 97 S C 1.538 176.128 174.600 -0.018 0.000 1.030 97 S CA 1.391 59.569 58.200 -0.038 0.000 0.999 97 S CB -0.272 62.910 63.200 -0.030 0.000 0.844 97 S HN 0.436 nan 8.310 nan 0.000 0.459 98 D N 1.443 121.843 120.400 -0.001 0.000 2.117 98 D HA -0.004 4.654 4.640 0.029 0.000 0.198 98 D C 1.690 177.996 176.300 0.011 0.000 0.982 98 D CA 0.788 54.803 54.000 0.025 0.000 0.828 98 D CB -0.297 40.543 40.800 0.066 0.000 0.967 98 D HN 0.312 nan 8.370 nan 0.000 0.464 99 L N -0.115 121.103 121.223 -0.009 0.000 2.478 99 L HA 0.027 4.385 4.340 0.029 0.000 0.223 99 L C 0.421 177.265 176.870 -0.043 0.000 1.140 99 L CA 0.226 55.052 54.840 -0.023 0.000 0.842 99 L CB -0.257 41.776 42.059 -0.042 0.000 0.953 99 L HN -0.023 nan 8.230 nan 0.000 0.452 100 K N 0.635 121.008 120.400 -0.044 0.000 3.096 100 K HA -0.173 4.165 4.320 0.029 0.000 0.266 100 K C -0.608 175.948 176.600 -0.073 0.000 1.043 100 K CA 0.361 56.620 56.287 -0.047 0.000 0.758 100 K CB -1.596 30.885 32.500 -0.031 0.000 1.260 100 K HN 0.258 nan 8.250 nan 0.000 0.481 101 L N -0.381 120.780 121.223 -0.104 0.000 2.334 101 L HA 0.296 4.654 4.340 0.029 0.000 0.270 101 L C 1.211 178.002 176.870 -0.132 0.000 1.018 101 L CA -0.928 53.815 54.840 -0.161 0.000 0.811 101 L CB 1.217 43.133 42.059 -0.239 0.000 1.271 101 L HN 0.024 nan 8.230 nan 0.000 0.443 102 D N -0.158 120.163 120.400 -0.132 0.000 2.271 102 D HA 0.026 4.683 4.640 0.029 0.000 0.206 102 D C -0.462 175.850 176.300 0.020 0.000 0.967 102 D CA 1.232 55.214 54.000 -0.031 0.000 0.867 102 D CB 0.416 41.245 40.800 0.047 0.000 0.960 102 D HN 0.439 nan 8.370 nan 0.000 0.509 103 Y N -1.422 118.807 120.300 -0.117 0.000 2.597 103 Y HA 0.563 5.129 4.550 0.028 0.000 0.340 103 Y C -1.419 174.379 175.900 -0.171 0.000 1.097 103 Y CA -1.380 56.630 58.100 -0.149 0.000 1.037 103 Y CB 0.790 39.166 38.460 -0.140 0.000 1.305 103 Y HN -0.360 nan 8.280 nan 0.000 0.463 104 L N 2.743 123.913 121.223 -0.088 0.000 2.334 104 L HA 0.358 4.716 4.340 0.029 0.000 0.275 104 L C 0.395 177.230 176.870 -0.059 0.000 1.036 104 L CA -0.647 54.092 54.840 -0.169 0.000 0.807 104 L CB 1.375 43.318 42.059 -0.193 0.000 1.231 104 L HN 0.834 nan 8.230 nan 0.000 0.438 105 D N 1.345 121.586 120.400 -0.264 0.000 2.183 105 D HA 0.004 4.661 4.640 0.029 0.000 0.203 105 D C -0.026 176.023 176.300 -0.417 0.000 0.969 105 D CA 1.399 55.096 54.000 -0.505 0.000 0.842 105 D CB 0.610 40.566 40.800 -1.407 0.000 0.957 105 D HN 0.093 nan 8.370 nan 0.000 0.484 106 L N -0.266 120.817 121.223 -0.233 0.000 2.513 106 L HA 0.325 4.682 4.340 0.029 0.000 0.261 106 L C -2.124 174.822 176.870 0.127 0.000 0.945 106 L CA -0.881 53.961 54.840 0.003 0.000 0.848 106 L CB 2.213 44.368 42.059 0.159 0.000 1.334 106 L HN -0.246 nan 8.230 nan 0.000 0.407 107 Y N 5.130 125.404 120.300 -0.043 0.000 2.338 107 Y HA 0.717 5.285 4.550 0.030 0.000 0.333 107 Y C -1.431 174.456 175.900 -0.022 0.000 0.968 107 Y CA -1.208 56.866 58.100 -0.044 0.000 1.123 107 Y CB 1.480 39.894 38.460 -0.076 0.000 1.165 107 Y HN 0.559 nan 8.280 nan 0.000 0.452 108 L N 6.554 127.669 121.223 -0.180 0.000 2.334 108 L HA 0.531 4.888 4.340 0.029 0.000 0.276 108 L C -0.247 176.446 176.870 -0.294 0.000 1.014 108 L CA -1.059 53.673 54.840 -0.180 0.000 0.815 108 L CB 1.981 43.975 42.059 -0.109 0.000 1.268 108 L HN 0.500 nan 8.230 nan 0.000 0.428 109 I N 1.943 122.414 120.570 -0.166 0.000 2.581 109 I HA -0.076 4.111 4.170 0.029 0.000 0.285 109 I C 1.325 177.475 176.117 0.054 0.000 1.129 109 I CA 0.221 61.474 61.300 -0.078 0.000 1.397 109 I CB 0.383 38.403 38.000 0.033 0.000 1.399 109 I HN 0.717 nan 8.210 nan 0.000 0.537 110 H N 5.646 124.706 119.070 -0.016 0.000 2.387 110 H HA -0.061 4.512 4.556 0.028 0.000 0.299 110 H C -0.329 174.902 175.328 -0.162 0.000 1.090 110 H CA 1.194 57.235 56.048 -0.010 0.000 1.332 110 H CB 0.428 30.297 29.762 0.178 0.000 1.386 110 H HN 0.540 nan 8.280 nan 0.000 0.516 111 W N -1.627 119.716 121.300 0.072 0.000 3.083 111 W HA 0.258 4.932 4.660 0.024 0.000 0.333 111 W C -1.859 174.634 176.519 -0.043 0.000 1.217 111 W CA -2.072 55.242 57.345 -0.051 0.000 1.170 111 W CB 1.159 30.390 29.460 -0.382 0.000 1.437 111 W HN -0.201 nan 8.180 nan 0.000 0.557 112 P HA -0.036 nan 4.420 nan 0.000 0.233 112 P C 0.502 177.704 177.300 -0.163 0.000 1.167 112 P CA 0.960 63.786 63.100 -0.457 0.000 0.770 112 P CB 0.039 31.081 31.700 -1.096 0.000 0.837 113 T N -1.585 112.799 114.554 -0.284 0.000 2.729 113 T HA 0.549 4.917 4.350 0.029 0.000 0.296 113 T C 0.698 174.846 174.700 -0.919 0.000 0.928 113 T CA -0.731 60.986 62.100 -0.638 0.000 1.045 113 T CB 1.022 69.344 68.868 -0.910 0.000 0.902 113 T HN -0.002 nan 8.240 nan 0.000 0.500 114 G N 2.965 111.401 108.800 -0.607 0.000 2.390 114 G HA2 0.544 4.522 3.960 0.029 0.000 0.270 114 G HA3 0.544 4.522 3.960 0.029 0.000 0.270 114 G C -0.889 173.923 174.900 -0.145 0.000 1.211 114 G CA -0.577 44.036 45.100 -0.812 0.000 0.842 114 G HN 0.596 nan 8.290 nan 0.000 0.519 115 F N -0.004 119.705 119.950 -0.402 0.000 2.556 115 F HA 0.494 5.034 4.527 0.022 0.000 0.327 115 F C 0.686 176.405 175.800 -0.136 0.000 1.059 115 F CA -2.185 55.685 58.000 -0.215 0.000 0.953 115 F CB 1.746 40.572 39.000 -0.290 0.000 1.227 115 F HN 0.363 nan 8.300 nan 0.000 0.478 116 K N 2.958 123.439 120.400 0.135 0.000 2.491 116 K HA 0.067 4.405 4.320 0.029 0.000 0.279 116 K C -2.520 174.126 176.600 0.077 0.000 1.026 116 K CA -0.980 55.351 56.287 0.074 0.000 1.070 116 K CB 0.210 32.738 32.500 0.048 0.000 0.887 116 K HN 0.174 nan 8.250 nan 0.000 0.481 117 P HA 0.144 nan 4.420 nan 0.000 0.269 117 P C -0.331 177.023 177.300 0.089 0.000 1.215 117 P CA -0.052 63.098 63.100 0.083 0.000 0.780 117 P CB 1.126 32.890 31.700 0.107 0.000 0.898 118 G N 0.949 109.814 108.800 0.108 0.000 2.356 118 G HA2 -0.007 3.971 3.960 0.029 0.000 0.288 118 G HA3 -0.007 3.971 3.960 0.029 0.000 0.288 118 G C 0.019 174.979 174.900 0.101 0.000 1.302 118 G CA -0.645 44.512 45.100 0.095 0.000 0.887 118 G HN 0.281 nan 8.290 nan 0.000 0.521 119 K N 0.061 120.495 120.400 0.057 0.000 2.155 119 K HA 0.069 4.406 4.320 0.029 0.000 0.203 119 K C 0.707 177.254 176.600 -0.088 0.000 1.052 119 K CA 0.952 57.242 56.287 0.005 0.000 0.948 119 K CB 0.062 32.553 32.500 -0.015 0.000 0.728 119 K HN 0.478 nan 8.250 nan 0.000 0.448 120 E N 0.513 120.699 120.200 -0.023 0.000 2.259 120 E HA 0.032 4.400 4.350 0.029 0.000 0.281 120 E C 0.035 176.731 176.600 0.160 0.000 1.037 120 E CA -0.427 55.964 56.400 -0.015 0.000 0.854 120 E CB 0.544 30.273 29.700 0.048 0.000 1.051 120 E HN 0.027 nan 8.360 nan 0.000 0.409 121 F N 1.254 121.296 119.950 0.153 0.000 2.293 121 F HA -0.004 4.539 4.527 0.026 0.000 0.300 121 F C 0.773 176.749 175.800 0.294 0.000 1.086 121 F CA 0.584 58.703 58.000 0.198 0.000 1.375 121 F CB -0.016 38.927 39.000 -0.095 0.000 1.045 121 F HN 0.362 nan 8.300 nan 0.000 0.516 122 F N 1.706 121.885 119.950 0.382 0.000 2.564 122 F HA 0.343 4.891 4.527 0.035 0.000 0.361 122 F C -2.370 173.423 175.800 -0.013 0.000 1.161 122 F CA -2.947 55.141 58.000 0.146 0.000 1.198 122 F CB 0.475 39.518 39.000 0.073 0.000 1.424 122 F HN -0.287 nan 8.300 nan 0.000 0.517 123 P HA 0.140 nan 4.420 nan 0.000 0.271 123 P C -0.648 176.621 177.300 -0.052 0.000 1.233 123 P CA 0.268 63.379 63.100 0.019 0.000 0.764 123 P CB 1.243 32.955 31.700 0.019 0.000 0.825 124 L N 3.218 124.425 121.223 -0.028 0.000 2.334 124 L HA 0.368 4.726 4.340 0.029 0.000 0.273 124 L C 1.080 177.924 176.870 -0.043 0.000 1.013 124 L CA -1.045 53.763 54.840 -0.053 0.000 0.816 124 L CB 1.313 43.346 42.059 -0.042 0.000 1.278 124 L HN 0.350 nan 8.230 nan 0.000 0.431 125 D N 0.174 120.543 120.400 -0.052 0.000 2.393 125 D HA -0.013 4.645 4.640 0.029 0.000 0.246 125 D C 0.550 176.829 176.300 -0.036 0.000 1.275 125 D CA -0.280 53.695 54.000 -0.041 0.000 0.979 125 D CB 0.587 41.360 40.800 -0.045 0.000 1.101 125 D HN 0.522 nan 8.370 nan 0.000 0.505 126 E N -1.199 118.983 120.200 -0.030 0.000 2.418 126 E HA -0.038 4.330 4.350 0.029 0.000 0.197 126 E C 0.770 177.353 176.600 -0.029 0.000 1.026 126 E CA 0.512 56.897 56.400 -0.026 0.000 0.862 126 E CB 0.029 29.716 29.700 -0.021 0.000 0.799 126 E HN 0.290 nan 8.360 nan 0.000 0.518 127 S N -0.778 114.901 115.700 -0.036 0.000 2.557 127 S HA 0.209 4.697 4.470 0.029 0.000 0.223 127 S C 1.073 175.644 174.600 -0.048 0.000 0.969 127 S CA 0.380 58.556 58.200 -0.039 0.000 0.927 127 S CB 1.154 64.331 63.200 -0.038 0.000 0.806 127 S HN 0.461 nan 8.310 nan 0.000 0.489 128 G N 2.248 111.017 108.800 -0.053 0.000 2.157 128 G HA2 -0.226 3.752 3.960 0.029 0.000 0.248 128 G HA3 -0.226 3.752 3.960 0.029 0.000 0.248 128 G C -0.148 174.702 174.900 -0.085 0.000 0.979 128 G CA -0.433 44.627 45.100 -0.065 0.000 0.650 128 G HN 0.491 nan 8.290 nan 0.000 0.529 129 N N 0.280 118.929 118.700 -0.084 0.000 2.529 129 N HA 0.423 5.180 4.740 0.029 0.000 0.278 129 N C 0.923 176.358 175.510 -0.124 0.000 1.146 129 N CA 0.098 53.087 53.050 -0.102 0.000 0.980 129 N CB 1.577 40.013 38.487 -0.087 0.000 1.124 129 N HN 0.197 nan 8.380 nan 0.000 0.458 130 V N 1.118 120.927 119.914 -0.175 0.000 2.963 130 V HA 0.081 4.219 4.120 0.029 0.000 0.306 130 V C 0.629 176.607 176.094 -0.194 0.000 1.077 130 V CA -0.571 61.563 62.300 -0.277 0.000 1.124 130 V CB 0.790 32.244 31.823 -0.615 0.000 0.987 130 V HN 0.255 nan 8.190 nan 0.000 0.487 131 V N 5.634 125.436 119.914 -0.186 0.000 2.368 131 V HA 0.262 4.399 4.120 0.029 0.000 0.266 131 V C -2.030 174.040 176.094 -0.039 0.000 1.045 131 V CA -1.412 60.832 62.300 -0.093 0.000 0.899 131 V CB 0.715 32.505 31.823 -0.055 0.000 1.006 131 V HN 0.817 nan 8.190 nan 0.000 0.470 132 P HA 0.190 nan 4.420 nan 0.000 0.272 132 P C -0.247 177.079 177.300 0.043 0.000 1.240 132 P CA -0.137 62.984 63.100 0.034 0.000 0.791 132 P CB 0.545 32.065 31.700 -0.299 0.000 0.978 133 S N -0.462 115.292 115.700 0.090 0.000 2.608 133 S HA 0.332 4.819 4.470 0.029 0.000 0.291 133 S C 0.437 175.048 174.600 0.017 0.000 1.146 133 S CA -0.477 57.749 58.200 0.044 0.000 1.043 133 S CB 0.748 63.977 63.200 0.047 0.000 1.037 133 S HN 0.469 nan 8.310 nan 0.000 0.520 134 D N 0.210 120.618 120.400 0.013 0.000 2.328 134 D HA 0.071 4.728 4.640 0.029 0.000 0.226 134 D C 0.093 176.413 176.300 0.035 0.000 1.066 134 D CA -0.083 53.921 54.000 0.007 0.000 0.861 134 D CB -0.695 40.105 40.800 -0.000 0.000 0.912 134 D HN 0.440 nan 8.370 nan 0.000 0.521 135 T N 1.340 115.931 114.554 0.063 0.000 2.901 135 T HA 0.253 4.620 4.350 0.029 0.000 0.301 135 T C 0.306 175.070 174.700 0.107 0.000 1.012 135 T CA -0.547 61.607 62.100 0.090 0.000 1.135 135 T CB 0.583 69.526 68.868 0.125 0.000 0.936 135 T HN 0.420 nan 8.240 nan 0.000 0.539 136 N N 2.075 120.829 118.700 0.091 0.000 2.476 136 N HA 0.334 5.091 4.740 0.029 0.000 0.276 136 N C 0.989 176.566 175.510 0.112 0.000 1.204 136 N CA -0.994 52.109 53.050 0.088 0.000 0.974 136 N CB 0.434 38.955 38.487 0.056 0.000 1.204 136 N HN 0.448 nan 8.380 nan 0.000 0.543 137 I N -0.492 120.139 120.570 0.101 0.000 2.315 137 I HA -0.266 3.921 4.170 0.029 0.000 0.251 137 I C 1.532 177.755 176.117 0.177 0.000 1.125 137 I CA 1.268 62.653 61.300 0.142 0.000 1.392 137 I CB -0.281 37.774 38.000 0.092 0.000 1.065 137 I HN 0.490 nan 8.210 nan 0.000 0.424 138 L N -0.506 120.799 121.223 0.136 0.000 2.162 138 L HA -0.093 4.264 4.340 0.029 0.000 0.205 138 L C 2.020 178.993 176.870 0.172 0.000 1.086 138 L CA 0.780 55.715 54.840 0.159 0.000 0.778 138 L CB -0.573 41.544 42.059 0.098 0.000 0.928 138 L HN 0.159 nan 8.230 nan 0.000 0.446 139 D N -0.140 120.331 120.400 0.117 0.000 2.144 139 D HA -0.130 4.528 4.640 0.029 0.000 0.200 139 D C 2.152 178.501 176.300 0.081 0.000 0.978 139 D CA 1.470 55.523 54.000 0.089 0.000 0.833 139 D CB -0.072 40.769 40.800 0.067 0.000 0.961 139 D HN 0.187 nan 8.370 nan 0.000 0.470 140 T N 0.236 114.841 114.554 0.085 0.000 2.788 140 T HA -0.171 4.196 4.350 0.029 0.000 0.268 140 T C 1.674 176.407 174.700 0.055 0.000 1.044 140 T CA 0.695 62.810 62.100 0.026 0.000 1.139 140 T CB -0.284 68.537 68.868 -0.078 0.000 0.867 140 T HN 0.373 nan 8.240 nan 0.000 0.454 141 W N 1.890 123.177 121.300 -0.022 0.000 2.358 141 W HA -0.151 4.520 4.660 0.018 0.000 0.303 141 W C 2.572 179.095 176.519 0.007 0.000 1.208 141 W CA 1.198 58.536 57.345 -0.011 0.000 1.274 141 W CB -0.403 29.061 29.460 0.007 0.000 1.138 141 W HN 0.307 nan 8.180 nan 0.000 0.515 142 A N 0.853 123.700 122.820 0.045 0.000 1.940 142 A HA -0.132 4.205 4.320 0.029 0.000 0.219 142 A C 2.114 179.631 177.584 -0.110 0.000 1.176 142 A CA 2.630 54.642 52.037 -0.042 0.000 0.631 142 A CB -1.275 17.742 19.000 0.028 0.000 0.814 142 A HN 0.318 nan 8.150 nan 0.000 0.446 143 A N -0.881 121.887 122.820 -0.086 0.000 1.933 143 A HA -0.101 4.236 4.320 0.029 0.000 0.218 143 A C 2.171 179.671 177.584 -0.141 0.000 1.175 143 A CA 1.865 53.853 52.037 -0.082 0.000 0.628 143 A CB -0.455 18.520 19.000 -0.042 0.000 0.814 143 A HN 0.445 nan 8.150 nan 0.000 0.444 144 M N -0.345 119.095 119.600 -0.266 0.000 2.117 144 M HA -0.137 4.361 4.480 0.029 0.000 0.262 144 M C 1.870 177.957 176.300 -0.356 0.000 1.065 144 M CA 1.481 56.569 55.300 -0.354 0.000 1.114 144 M CB -1.548 30.671 32.600 -0.636 0.000 1.361 144 M HN 0.530 nan 8.290 nan 0.000 0.408 145 E N 0.347 120.289 120.200 -0.429 0.000 2.118 145 E HA -0.213 4.155 4.350 0.029 0.000 0.195 145 E C 1.887 178.476 176.600 -0.018 0.000 0.992 145 E CA 1.220 57.533 56.400 -0.146 0.000 0.804 145 E CB -0.169 29.470 29.700 -0.102 0.000 0.741 145 E HN 0.604 nan 8.360 nan 0.000 0.458 146 E N 0.605 120.767 120.200 -0.063 0.000 2.153 146 E HA -0.180 4.188 4.350 0.029 0.000 0.194 146 E C 2.178 178.754 176.600 -0.040 0.000 0.988 146 E CA 0.705 57.087 56.400 -0.029 0.000 0.811 146 E CB -0.111 29.568 29.700 -0.035 0.000 0.746 146 E HN 0.297 nan 8.360 nan 0.000 0.466 147 L N 0.543 121.726 121.223 -0.067 0.000 2.083 147 L HA -0.174 4.184 4.340 0.029 0.000 0.209 147 L C 2.463 179.277 176.870 -0.095 0.000 1.083 147 L CA 0.648 55.444 54.840 -0.072 0.000 0.752 147 L CB -0.485 41.541 42.059 -0.054 0.000 0.899 147 L HN 0.045 nan 8.230 nan 0.000 0.433 148 V N -0.254 119.586 119.914 -0.124 0.000 2.295 148 V HA -0.286 3.851 4.120 0.029 0.000 0.246 148 V C 1.984 178.005 176.094 -0.122 0.000 1.049 148 V CA 1.939 64.123 62.300 -0.195 0.000 1.024 148 V CB -0.503 31.070 31.823 -0.417 0.000 0.648 148 V HN 0.432 nan 8.190 nan 0.000 0.447 149 D N -0.264 120.120 120.400 -0.027 0.000 2.310 149 D HA -0.109 4.549 4.640 0.029 0.000 0.212 149 D C 1.952 178.238 176.300 -0.023 0.000 0.965 149 D CA 0.828 54.834 54.000 0.011 0.000 0.879 149 D CB -0.046 40.795 40.800 0.069 0.000 0.921 149 D HN 0.593 nan 8.370 nan 0.000 0.510 150 E N -0.684 119.491 120.200 -0.041 0.000 2.474 150 E HA 0.223 4.590 4.350 0.029 0.000 0.195 150 E C 1.202 177.767 176.600 -0.059 0.000 1.039 150 E CA 0.237 56.609 56.400 -0.045 0.000 0.881 150 E CB 0.632 30.305 29.700 -0.045 0.000 0.970 150 E HN 0.199 nan 8.360 nan 0.000 0.486 151 G N 1.201 109.954 108.800 -0.078 0.000 2.159 151 G HA2 -0.290 3.687 3.960 0.029 0.000 0.256 151 G HA3 -0.290 3.687 3.960 0.029 0.000 0.256 151 G C 0.899 175.753 174.900 -0.076 0.000 0.977 151 G CA 0.346 45.391 45.100 -0.091 0.000 0.652 151 G HN 0.259 nan 8.290 nan 0.000 0.531 152 L N -0.384 120.791 121.223 -0.080 0.000 2.240 152 L HA 0.282 4.640 4.340 0.029 0.000 0.211 152 L C 1.377 178.198 176.870 -0.082 0.000 1.106 152 L CA 1.583 56.373 54.840 -0.083 0.000 0.793 152 L CB -0.558 41.425 42.059 -0.126 0.000 0.927 152 L HN 0.626 nan 8.230 nan 0.000 0.446 153 V N -4.616 115.240 119.914 -0.097 0.000 2.888 153 V HA 0.421 4.559 4.120 0.029 0.000 0.309 153 V C 0.434 176.457 176.094 -0.119 0.000 1.114 153 V CA -0.919 61.328 62.300 -0.089 0.000 0.940 153 V CB 2.557 34.323 31.823 -0.095 0.000 1.021 153 V HN -0.114 nan 8.190 nan 0.000 0.426 154 K N 1.888 122.223 120.400 -0.109 0.000 2.262 154 K HA 0.559 4.897 4.320 0.029 0.000 0.200 154 K C 0.564 177.077 176.600 -0.145 0.000 1.049 154 K CA 1.355 57.546 56.287 -0.161 0.000 0.979 154 K CB 0.779 33.177 32.500 -0.169 0.000 0.773 154 K HN 1.149 nan 8.250 nan 0.000 0.474 155 A N 1.069 123.831 122.820 -0.097 0.000 2.572 155 A HA 0.684 5.021 4.320 0.029 0.000 0.295 155 A C -0.841 176.736 177.584 -0.013 0.000 1.072 155 A CA -0.883 51.125 52.037 -0.048 0.000 0.691 155 A CB 1.208 20.234 19.000 0.043 0.000 1.291 155 A HN 0.157 nan 8.150 nan 0.000 0.404 156 I N -1.026 119.548 120.570 0.007 0.000 2.785 156 I HA 1.002 5.190 4.170 0.029 0.000 0.302 156 I C 0.166 176.409 176.117 0.210 0.000 1.069 156 I CA -0.792 60.526 61.300 0.030 0.000 1.045 156 I CB 2.293 40.156 38.000 -0.229 0.000 1.236 156 I HN 0.953 nan 8.210 nan 0.000 0.429 157 G N 3.763 112.693 108.800 0.216 0.000 2.634 157 G HA2 0.704 4.681 3.960 0.029 0.000 0.309 157 G HA3 0.704 4.681 3.960 0.029 0.000 0.309 157 G C -1.323 173.610 174.900 0.056 0.000 1.299 157 G CA -0.775 44.439 45.100 0.190 0.000 0.798 157 G HN 0.994 nan 8.290 nan 0.000 0.490 158 I N -2.849 117.615 120.570 -0.176 0.000 3.174 158 I HA 0.907 5.095 4.170 0.029 0.000 0.313 158 I C -0.880 175.091 176.117 -0.244 0.000 1.155 158 I CA -1.101 59.921 61.300 -0.464 0.000 0.977 158 I CB 2.238 39.469 38.000 -1.282 0.000 1.248 158 I HN 0.676 nan 8.210 nan 0.000 0.453 159 S N 1.988 117.613 115.700 -0.125 0.000 2.543 159 S HA 0.415 4.903 4.470 0.029 0.000 0.271 159 S C -0.379 174.283 174.600 0.104 0.000 1.148 159 S CA -0.490 57.714 58.200 0.007 0.000 0.914 159 S CB 0.940 64.105 63.200 -0.059 0.000 1.096 159 S HN 0.935 nan 8.310 nan 0.000 0.471 160 N N 1.223 119.961 118.700 0.064 0.000 2.741 160 N HA -0.161 4.596 4.740 0.029 0.000 0.250 160 N C -0.934 174.651 175.510 0.125 0.000 1.115 160 N CA 1.009 54.057 53.050 -0.002 0.000 0.724 160 N CB -1.677 36.416 38.487 -0.657 0.000 1.090 160 N HN 0.612 nan 8.380 nan 0.000 0.558 161 F N 1.424 121.340 119.950 -0.057 0.000 2.404 161 F HA 0.211 4.754 4.527 0.027 0.000 0.345 161 F C 1.442 177.240 175.800 -0.004 0.000 1.110 161 F CA -1.135 56.834 58.000 -0.053 0.000 1.130 161 F CB 0.775 39.743 39.000 -0.054 0.000 1.129 161 F HN 0.046 nan 8.300 nan 0.000 0.500 162 N N 1.607 120.349 118.700 0.070 0.000 2.327 162 N HA -0.019 4.738 4.740 0.029 0.000 0.257 162 N C 1.161 176.678 175.510 0.011 0.000 1.281 162 N CA -0.171 52.907 53.050 0.046 0.000 0.942 162 N CB -0.040 38.426 38.487 -0.035 0.000 1.199 162 N HN 0.726 nan 8.380 nan 0.000 0.532 163 H N -0.416 118.504 119.070 -0.249 0.000 2.319 163 H HA -0.087 4.488 4.556 0.031 0.000 0.297 163 H C 1.352 176.405 175.328 -0.458 0.000 1.097 163 H CA 1.719 57.460 56.048 -0.512 0.000 1.285 163 H CB 0.087 29.240 29.762 -1.015 0.000 1.368 163 H HN 0.461 nan 8.280 nan 0.000 0.495 164 L N 0.385 121.268 121.223 -0.567 0.000 2.217 164 L HA -0.141 4.216 4.340 0.029 0.000 0.211 164 L C 2.695 179.421 176.870 -0.239 0.000 1.107 164 L CA 0.836 55.377 54.840 -0.499 0.000 0.783 164 L CB -0.274 41.549 42.059 -0.394 0.000 0.919 164 L HN 0.439 nan 8.230 nan 0.000 0.442 165 Q N -0.718 118.995 119.800 -0.146 0.000 2.123 165 Q HA -0.121 4.236 4.340 0.029 0.000 0.199 165 Q C 2.359 178.447 176.000 0.147 0.000 0.966 165 Q CA 1.043 56.826 55.803 -0.033 0.000 0.845 165 Q CB -0.031 28.613 28.738 -0.158 0.000 0.907 165 Q HN 0.311 nan 8.270 nan 0.000 0.439 166 V N 1.435 121.450 119.914 0.169 0.000 2.287 166 V HA -0.307 3.831 4.120 0.029 0.000 0.248 166 V C 2.204 178.364 176.094 0.109 0.000 1.053 166 V CA 2.237 64.636 62.300 0.165 0.000 1.027 166 V CB -0.611 31.400 31.823 0.312 0.000 0.646 166 V HN 0.428 nan 8.190 nan 0.000 0.447 167 E N -0.464 119.794 120.200 0.096 0.000 2.085 167 E HA -0.257 4.111 4.350 0.029 0.000 0.194 167 E C 2.309 178.905 176.600 -0.007 0.000 0.994 167 E CA 1.531 57.976 56.400 0.075 0.000 0.801 167 E CB -0.091 29.562 29.700 -0.078 0.000 0.743 167 E HN 0.384 nan 8.360 nan 0.000 0.453 168 M N 0.400 119.977 119.600 -0.038 0.000 2.117 168 M HA -0.161 4.336 4.480 0.029 0.000 0.262 168 M C 2.353 178.620 176.300 -0.054 0.000 1.065 168 M CA 1.259 56.535 55.300 -0.039 0.000 1.114 168 M CB -0.675 31.904 32.600 -0.034 0.000 1.361 168 M HN 0.284 nan 8.290 nan 0.000 0.408 169 I N 0.024 120.539 120.570 -0.093 0.000 2.179 169 I HA -0.315 3.873 4.170 0.029 0.000 0.242 169 I C 2.315 178.301 176.117 -0.217 0.000 1.088 169 I CA 1.180 62.327 61.300 -0.254 0.000 1.357 169 I CB -0.492 37.193 38.000 -0.525 0.000 1.051 169 I HN 0.245 nan 8.210 nan 0.000 0.409 170 L N 0.374 121.514 121.223 -0.139 0.000 2.191 170 L HA -0.205 4.152 4.340 0.029 0.000 0.212 170 L C 1.445 178.289 176.870 -0.044 0.000 1.103 170 L CA 1.585 56.374 54.840 -0.084 0.000 0.769 170 L CB -0.692 41.349 42.059 -0.031 0.000 0.908 170 L HN 0.364 nan 8.230 nan 0.000 0.438 171 N N -0.219 118.462 118.700 -0.032 0.000 2.322 171 N HA -0.030 4.727 4.740 0.029 0.000 0.194 171 N C 0.276 175.777 175.510 -0.015 0.000 1.126 171 N CA -0.292 52.748 53.050 -0.016 0.000 0.845 171 N CB 0.255 38.736 38.487 -0.010 0.000 0.976 171 N HN 0.011 nan 8.380 nan 0.000 0.475 172 K N 2.943 123.329 120.400 -0.023 0.000 2.405 172 K HA 0.006 4.344 4.320 0.029 0.000 0.273 172 K C -2.528 174.082 176.600 0.016 0.000 1.116 172 K CA -0.990 55.298 56.287 0.003 0.000 1.155 172 K CB 0.088 32.591 32.500 0.005 0.000 0.858 172 K HN -0.079 nan 8.250 nan 0.000 0.477 173 P HA 0.059 nan 4.420 nan 0.000 0.264 173 P C 0.319 177.631 177.300 0.020 0.000 1.193 173 P CA 0.908 64.016 63.100 0.014 0.000 0.763 173 P CB 0.715 32.422 31.700 0.013 0.000 0.810 174 G N 2.141 110.947 108.800 0.010 0.000 2.155 174 G HA2 -0.286 3.691 3.960 0.029 0.000 0.257 174 G HA3 -0.286 3.691 3.960 0.029 0.000 0.257 174 G C 0.038 174.942 174.900 0.007 0.000 0.983 174 G CA -0.276 44.826 45.100 0.003 0.000 0.676 174 G HN 0.613 nan 8.290 nan 0.000 0.528 175 L N 0.241 121.481 121.223 0.027 0.000 2.640 175 L HA 0.316 4.674 4.340 0.029 0.000 0.280 175 L C 1.505 178.371 176.870 -0.006 0.000 1.229 175 L CA 1.928 56.805 54.840 0.061 0.000 0.919 175 L CB 0.487 42.576 42.059 0.049 0.000 1.168 175 L HN 0.317 nan 8.230 nan 0.000 0.496 176 K N 3.558 123.926 120.400 -0.053 0.000 2.190 176 K HA 0.101 4.439 4.320 0.029 0.000 0.202 176 K C -0.605 175.710 176.600 -0.474 0.000 1.045 176 K CA 0.300 56.381 56.287 -0.343 0.000 0.976 176 K CB 0.291 32.472 32.500 -0.531 0.000 0.849 176 K HN 0.566 nan 8.250 nan 0.000 0.468 177 Y N 1.653 122.063 120.300 0.183 0.000 2.361 177 Y HA 0.344 4.911 4.550 0.028 0.000 0.337 177 Y C -0.597 175.516 175.900 0.355 0.000 0.965 177 Y CA -1.206 57.011 58.100 0.195 0.000 1.091 177 Y CB 1.516 40.046 38.460 0.117 0.000 1.182 177 Y HN -0.214 nan 8.280 nan 0.000 0.450 178 K N 4.577 125.182 120.400 0.341 0.000 2.319 178 K HA 0.181 4.519 4.320 0.029 0.000 0.265 178 K C -2.431 174.341 176.600 0.286 0.000 1.000 178 K CA -1.537 54.872 56.287 0.204 0.000 0.943 178 K CB 0.109 32.655 32.500 0.078 0.000 0.950 178 K HN 0.319 nan 8.250 nan 0.000 0.485 179 P HA -0.054 nan 4.420 nan 0.000 0.268 179 P C -0.498 176.848 177.300 0.078 0.000 1.204 179 P CA 0.237 63.392 63.100 0.092 0.000 0.768 179 P CB 1.016 32.544 31.700 -0.287 0.000 0.842 180 A N 3.422 126.314 122.820 0.120 0.000 1.975 180 A HA 0.188 4.526 4.320 0.029 0.000 0.215 180 A C 0.749 178.353 177.584 0.033 0.000 1.170 180 A CA 1.138 53.219 52.037 0.073 0.000 0.656 180 A CB 0.050 19.106 19.000 0.094 0.000 0.821 180 A HN 0.433 nan 8.150 nan 0.000 0.449 181 V N 0.232 120.163 119.914 0.027 0.000 2.971 181 V HA 0.382 4.519 4.120 0.029 0.000 0.309 181 V C -1.513 174.561 176.094 -0.032 0.000 1.130 181 V CA -0.991 61.314 62.300 0.008 0.000 0.964 181 V CB 2.056 33.904 31.823 0.042 0.000 1.029 181 V HN 0.393 nan 8.190 nan 0.000 0.427 182 N N 2.827 121.509 118.700 -0.030 0.000 2.407 182 N HA 0.324 5.082 4.740 0.029 0.000 0.277 182 N C -0.834 174.682 175.510 0.010 0.000 0.995 182 N CA -0.380 52.647 53.050 -0.038 0.000 0.903 182 N CB 2.006 40.480 38.487 -0.021 0.000 1.218 182 N HN 0.801 nan 8.380 nan 0.000 0.487 183 Q N 4.647 124.468 119.800 0.036 0.000 2.331 183 Q HA 0.502 4.859 4.340 0.029 0.000 0.257 183 Q C -0.668 175.418 176.000 0.143 0.000 0.957 183 Q CA -0.565 55.302 55.803 0.106 0.000 0.923 183 Q CB 0.482 29.306 28.738 0.142 0.000 1.212 183 Q HN 0.735 nan 8.270 nan 0.000 0.443 184 I N -0.377 120.187 120.570 -0.011 0.000 2.969 184 I HA 0.549 4.737 4.170 0.029 0.000 0.307 184 I C -0.667 174.876 176.117 -0.957 0.000 1.149 184 I CA -1.245 59.879 61.300 -0.293 0.000 1.008 184 I CB 2.083 39.999 38.000 -0.141 0.000 1.232 184 I HN 0.498 nan 8.210 nan 0.000 0.435 185 E N 2.285 121.596 120.200 -1.481 0.000 2.376 185 E HA 0.290 4.658 4.350 0.029 0.000 0.266 185 E C -1.475 174.801 176.600 -0.541 0.000 1.009 185 E CA -0.110 55.573 56.400 -1.196 0.000 0.902 185 E CB 1.003 30.331 29.700 -0.619 0.000 0.972 185 E HN 0.730 nan 8.360 nan 0.000 0.439 186 C N 6.870 125.962 119.300 -0.347 0.000 2.989 186 C HA 0.496 4.973 4.460 0.029 0.000 0.397 186 C C -1.495 173.417 174.990 -0.130 0.000 1.022 186 C CA -0.337 58.500 59.018 -0.302 0.000 1.232 186 C CB 0.384 27.998 27.740 -0.211 0.000 1.638 186 C HN 0.992 nan 8.230 nan 0.000 0.534 187 H N 2.351 121.481 119.070 0.099 0.000 2.887 187 H HA 0.350 4.923 4.556 0.029 0.000 0.290 187 H C -2.892 172.591 175.328 0.258 0.000 1.429 187 H CA -1.048 55.111 56.048 0.184 0.000 1.137 187 H CB 0.522 30.365 29.762 0.135 0.000 1.824 187 H HN 0.113 nan 8.280 nan 0.000 0.520 188 P HA -0.091 nan 4.420 nan 0.000 0.222 188 P C 0.582 178.129 177.300 0.412 0.000 1.147 188 P CA 1.355 64.613 63.100 0.263 0.000 0.790 188 P CB -0.092 31.599 31.700 -0.015 0.000 0.780 189 Y N -1.921 118.714 120.300 0.559 0.000 2.511 189 Y HA 0.327 4.895 4.550 0.029 0.000 0.279 189 Y C 1.048 177.181 175.900 0.388 0.000 1.157 189 Y CA -0.491 57.903 58.100 0.490 0.000 1.300 189 Y CB -0.260 38.532 38.460 0.552 0.000 1.052 189 Y HN -0.131 nan 8.280 nan 0.000 0.529 190 L N 0.425 121.796 121.223 0.246 0.000 2.457 190 L HA 0.274 4.632 4.340 0.029 0.000 0.259 190 L C 0.907 177.696 176.870 -0.135 0.000 1.377 190 L CA 0.073 54.883 54.840 -0.050 0.000 0.887 190 L CB 0.254 42.150 42.059 -0.273 0.000 1.085 190 L HN 0.074 nan 8.230 nan 0.000 0.509 191 T N -2.172 112.390 114.554 0.014 0.000 3.067 191 T HA 0.015 4.382 4.350 0.029 0.000 0.261 191 T C 0.717 175.384 174.700 -0.055 0.000 1.110 191 T CA 0.546 62.657 62.100 0.018 0.000 1.113 191 T CB -0.103 68.827 68.868 0.104 0.000 0.917 191 T HN 0.536 nan 8.240 nan 0.000 0.499 192 Q N 0.268 120.031 119.800 -0.061 0.000 2.494 192 Q HA -0.209 4.148 4.340 0.029 0.000 0.272 192 Q C 0.749 176.701 176.000 -0.080 0.000 1.145 192 Q CA 0.996 56.758 55.803 -0.070 0.000 0.943 192 Q CB -1.849 26.830 28.738 -0.097 0.000 1.338 192 Q HN 0.768 nan 8.270 nan 0.000 0.492 193 E N 0.606 120.753 120.200 -0.088 0.000 2.077 193 E HA -0.169 4.199 4.350 0.029 0.000 0.193 193 E C 1.599 178.098 176.600 -0.168 0.000 0.989 193 E CA 1.151 57.485 56.400 -0.110 0.000 0.800 193 E CB 0.035 29.680 29.700 -0.091 0.000 0.746 193 E HN 0.445 nan 8.360 nan 0.000 0.452 194 K N 0.488 120.713 120.400 -0.292 0.000 2.025 194 K HA -0.116 4.221 4.320 0.029 0.000 0.207 194 K C 2.251 178.682 176.600 -0.283 0.000 1.049 194 K CA 0.675 56.639 56.287 -0.539 0.000 0.933 194 K CB -0.191 31.495 32.500 -1.357 0.000 0.714 194 K HN 0.023 nan 8.250 nan 0.000 0.438 195 L N 1.647 122.854 121.223 -0.028 0.000 2.141 195 L HA -0.069 4.288 4.340 0.029 0.000 0.209 195 L C 1.894 178.857 176.870 0.155 0.000 1.094 195 L CA 1.336 56.329 54.840 0.254 0.000 0.763 195 L CB -0.179 42.048 42.059 0.281 0.000 0.908 195 L HN 0.120 nan 8.230 nan 0.000 0.437 196 I N -0.888 119.701 120.570 0.032 0.000 2.252 196 I HA -0.280 3.908 4.170 0.029 0.000 0.245 196 I C 2.484 178.594 176.117 -0.012 0.000 1.102 196 I CA 1.275 62.570 61.300 -0.009 0.000 1.385 196 I CB -0.214 37.746 38.000 -0.066 0.000 1.064 196 I HN 0.368 nan 8.210 nan 0.000 0.414 197 Q N 0.532 120.315 119.800 -0.028 0.000 2.079 197 Q HA -0.266 4.092 4.340 0.029 0.000 0.200 197 Q C 2.116 178.124 176.000 0.015 0.000 0.974 197 Q CA 1.861 57.644 55.803 -0.032 0.000 0.840 197 Q CB -0.620 28.080 28.738 -0.063 0.000 0.898 197 Q HN 0.553 nan 8.270 nan 0.000 0.430 198 Y N -0.279 119.995 120.300 -0.043 0.000 2.097 198 Y HA -0.286 4.280 4.550 0.028 0.000 0.282 198 Y C 2.234 178.149 175.900 0.026 0.000 1.152 198 Y CA 1.968 60.072 58.100 0.007 0.000 1.136 198 Y CB -0.728 37.764 38.460 0.053 0.000 0.975 198 Y HN 0.272 nan 8.280 nan 0.000 0.498 199 C N 0.771 120.085 119.300 0.023 0.000 2.432 199 C HA -0.221 4.256 4.460 0.029 0.000 0.277 199 C C 2.646 177.555 174.990 -0.136 0.000 1.249 199 C CA 1.509 60.478 59.018 -0.082 0.000 1.725 199 C CB -1.225 26.537 27.740 0.036 0.000 2.028 199 C HN 0.646 nan 8.230 nan 0.000 0.477 200 Q N 1.043 120.790 119.800 -0.087 0.000 2.084 200 Q HA -0.175 4.183 4.340 0.029 0.000 0.202 200 Q C 2.393 178.328 176.000 -0.109 0.000 0.978 200 Q CA 2.012 57.763 55.803 -0.087 0.000 0.844 200 Q CB -0.408 28.288 28.738 -0.069 0.000 0.898 200 Q HN 0.860 nan 8.270 nan 0.000 0.426 201 S N 0.548 116.170 115.700 -0.129 0.000 2.440 201 S HA -0.086 4.401 4.470 0.029 0.000 0.238 201 S C 1.489 175.986 174.600 -0.171 0.000 1.010 201 S CA 0.839 58.959 58.200 -0.132 0.000 0.972 201 S CB 0.031 63.161 63.200 -0.117 0.000 0.774 201 S HN 0.139 nan 8.310 nan 0.000 0.501 202 K N 0.714 120.967 120.400 -0.244 0.000 2.387 202 K HA 0.288 4.626 4.320 0.029 0.000 0.198 202 K C 1.296 177.814 176.600 -0.137 0.000 1.022 202 K CA 0.517 56.667 56.287 -0.228 0.000 1.128 202 K CB -0.147 32.133 32.500 -0.367 0.000 0.853 202 K HN 0.563 nan 8.250 nan 0.000 0.523 203 G N 2.023 110.760 108.800 -0.105 0.000 2.155 203 G HA2 -0.271 3.707 3.960 0.029 0.000 0.257 203 G HA3 -0.271 3.707 3.960 0.029 0.000 0.257 203 G C 0.138 175.003 174.900 -0.059 0.000 0.983 203 G CA 0.052 45.111 45.100 -0.068 0.000 0.676 203 G HN 0.327 nan 8.290 nan 0.000 0.528 204 I N 0.851 121.376 120.570 -0.075 0.000 2.342 204 I HA 0.346 4.533 4.170 0.029 0.000 0.291 204 I C 0.853 176.942 176.117 -0.047 0.000 1.010 204 I CA -0.947 60.319 61.300 -0.056 0.000 1.308 204 I CB 1.605 39.563 38.000 -0.069 0.000 1.400 204 I HN -0.127 nan 8.210 nan 0.000 0.488 205 V N 7.573 127.467 119.914 -0.034 0.000 2.583 205 V HA 0.139 4.277 4.120 0.029 0.000 0.287 205 V C 0.266 176.345 176.094 -0.026 0.000 1.051 205 V CA -0.409 61.869 62.300 -0.036 0.000 1.010 205 V CB 1.553 33.353 31.823 -0.038 0.000 0.988 205 V HN 0.370 nan 8.190 nan 0.000 0.478 206 V N 4.430 124.325 119.914 -0.032 0.000 2.439 206 V HA 0.351 4.488 4.120 0.029 0.000 0.282 206 V C 0.381 176.465 176.094 -0.015 0.000 1.039 206 V CA -0.309 61.977 62.300 -0.023 0.000 0.913 206 V CB 1.837 33.638 31.823 -0.037 0.000 0.983 206 V HN 0.963 nan 8.190 nan 0.000 0.460 207 T N 4.452 119.017 114.554 0.017 0.000 2.767 207 T HA 0.584 4.951 4.350 0.029 0.000 0.284 207 T C 0.159 174.884 174.700 0.040 0.000 0.973 207 T CA -0.222 61.911 62.100 0.055 0.000 0.996 207 T CB 1.373 70.315 68.868 0.124 0.000 0.927 207 T HN 0.874 nan 8.240 nan 0.000 0.456 208 A N 3.975 126.810 122.820 0.024 0.000 2.302 208 A HA 0.594 4.932 4.320 0.029 0.000 0.295 208 A C -0.308 177.348 177.584 0.119 0.000 1.235 208 A CA -0.645 51.389 52.037 -0.005 0.000 0.876 208 A CB -0.335 18.645 19.000 -0.033 0.000 1.133 208 A HN 0.815 nan 8.150 nan 0.000 0.533 209 Y N 1.017 121.375 120.300 0.096 0.000 2.458 209 Y HA 0.568 5.135 4.550 0.028 0.000 0.322 209 Y C 0.580 176.596 175.900 0.193 0.000 1.259 209 Y CA -1.453 56.733 58.100 0.144 0.000 1.302 209 Y CB 0.318 38.869 38.460 0.151 0.000 1.314 209 Y HN 0.748 nan 8.280 nan 0.000 0.509 210 S N 1.491 117.518 115.700 0.544 0.000 3.491 210 S HA -0.130 4.357 4.470 0.029 0.000 0.371 210 S C -1.775 173.024 174.600 0.332 0.000 0.980 210 S CA 0.677 59.133 58.200 0.427 0.000 1.204 210 S CB -1.304 62.213 63.200 0.529 0.000 0.915 210 S HN 0.847 nan 8.310 nan 0.000 0.482 211 P HA -0.004 nan 4.420 nan 0.000 0.226 211 P C 0.895 178.296 177.300 0.167 0.000 1.153 211 P CA 0.734 63.968 63.100 0.222 0.000 0.777 211 P CB -0.003 31.793 31.700 0.160 0.000 0.794 212 L N -1.723 119.570 121.223 0.117 0.000 2.628 212 L HA 0.375 4.733 4.340 0.029 0.000 0.229 212 L C 1.419 178.297 176.870 0.013 0.000 1.137 212 L CA 0.473 55.345 54.840 0.054 0.000 0.909 212 L CB -0.806 41.282 42.059 0.048 0.000 1.137 212 L HN 0.049 nan 8.230 nan 0.000 0.470 213 G N -0.025 108.772 108.800 -0.005 0.000 2.136 213 G HA2 -0.338 3.640 3.960 0.029 0.000 0.242 213 G HA3 -0.338 3.640 3.960 0.029 0.000 0.242 213 G C 0.516 175.468 174.900 0.086 0.000 0.989 213 G CA 0.359 45.447 45.100 -0.020 0.000 0.682 213 G HN 0.324 nan 8.290 nan 0.000 0.522 214 S N -0.326 115.418 115.700 0.075 0.000 3.524 214 S HA -0.151 4.336 4.470 0.029 0.000 0.377 214 S C 0.096 174.661 174.600 -0.058 0.000 0.949 214 S CA 1.108 59.317 58.200 0.015 0.000 1.264 214 S CB -0.278 62.973 63.200 0.085 0.000 0.918 214 S HN 0.660 nan 8.310 nan 0.000 0.517 215 P HA -0.077 nan 4.420 nan 0.000 0.225 215 P C 0.803 178.026 177.300 -0.128 0.000 1.148 215 P CA 1.406 64.478 63.100 -0.047 0.000 0.779 215 P CB -0.139 31.546 31.700 -0.025 0.000 0.780 216 D N -0.472 119.805 120.400 -0.205 0.000 2.339 216 D HA -0.046 4.612 4.640 0.029 0.000 0.217 216 D C 0.797 176.828 176.300 -0.448 0.000 1.050 216 D CA -0.225 53.605 54.000 -0.284 0.000 0.856 216 D CB -0.641 39.990 40.800 -0.282 0.000 0.922 216 D HN 0.247 nan 8.370 nan 0.000 0.518 217 R N 0.774 120.947 120.500 -0.546 0.000 2.623 217 R HA 0.143 4.501 4.340 0.029 0.000 0.271 217 R C -1.808 174.046 176.300 -0.743 0.000 1.043 217 R CA -0.878 54.695 56.100 -0.878 0.000 1.083 217 R CB -0.059 29.530 30.300 -1.185 0.000 0.974 217 R HN -0.208 nan 8.270 nan 0.000 0.436 218 P HA -0.132 nan 4.420 nan 0.000 0.219 218 P C 0.233 177.512 177.300 -0.035 0.000 1.146 218 P CA 1.254 64.239 63.100 -0.193 0.000 0.808 218 P CB -0.093 31.631 31.700 0.040 0.000 0.779 219 W N -1.471 119.867 121.300 0.064 0.000 3.388 219 W HA 0.625 5.303 4.660 0.030 0.000 0.324 219 W C 0.155 176.725 176.519 0.085 0.000 1.250 219 W CA -0.723 56.664 57.345 0.070 0.000 1.809 219 W CB -1.278 28.230 29.460 0.080 0.000 1.083 219 W HN -0.166 nan 8.180 nan 0.000 0.685 220 A N 1.992 124.780 122.820 -0.054 0.000 2.531 220 A HA 0.345 4.683 4.320 0.029 0.000 0.236 220 A C 0.050 177.697 177.584 0.105 0.000 1.062 220 A CA 0.116 52.174 52.037 0.036 0.000 0.760 220 A CB 0.196 19.171 19.000 -0.042 0.000 0.995 220 A HN 0.378 nan 8.150 nan 0.000 0.501 221 K N 2.444 122.930 120.400 0.142 0.000 2.259 221 K HA 0.467 4.804 4.320 0.029 0.000 0.249 221 K C -1.891 174.756 176.600 0.078 0.000 0.942 221 K CA -1.793 54.561 56.287 0.112 0.000 0.816 221 K CB 1.821 34.405 32.500 0.140 0.000 1.155 221 K HN 0.387 nan 8.250 nan 0.000 0.428 222 P HA -0.229 nan 4.420 nan 0.000 0.219 222 P C 0.414 177.726 177.300 0.020 0.000 1.146 222 P CA 1.332 64.448 63.100 0.027 0.000 0.808 222 P CB 0.334 32.045 31.700 0.017 0.000 0.779 223 E N -0.442 119.775 120.200 0.028 0.000 2.481 223 E HA -0.019 4.349 4.350 0.029 0.000 0.195 223 E C -0.074 176.519 176.600 -0.011 0.000 1.047 223 E CA 0.133 56.536 56.400 0.006 0.000 0.867 223 E CB -0.602 29.105 29.700 0.012 0.000 0.858 223 E HN 0.181 nan 8.360 nan 0.000 0.513 224 D N 3.446 123.865 120.400 0.031 0.000 2.378 224 D HA 0.128 4.785 4.640 0.029 0.000 0.238 224 D C -2.033 174.160 176.300 -0.180 0.000 1.180 224 D CA -1.306 52.701 54.000 0.011 0.000 0.895 224 D CB 0.181 41.139 40.800 0.263 0.000 1.192 224 D HN 0.045 nan 8.370 nan 0.000 0.438 225 P HA -0.009 nan 4.420 nan 0.000 0.266 225 P C -0.583 176.549 177.300 -0.280 0.000 1.186 225 P CA 0.117 62.848 63.100 -0.615 0.000 0.767 225 P CB 0.467 31.325 31.700 -1.403 0.000 0.820 226 S N 1.804 117.469 115.700 -0.059 0.000 2.789 226 S HA 0.291 4.778 4.470 0.029 0.000 0.286 226 S C 0.944 175.585 174.600 0.069 0.000 1.153 226 S CA -0.677 57.541 58.200 0.029 0.000 1.084 226 S CB -0.097 63.101 63.200 -0.004 0.000 1.036 226 S HN 0.246 nan 8.310 nan 0.000 0.484 227 L N 4.509 125.730 121.223 -0.004 0.000 2.046 227 L HA -0.043 4.315 4.340 0.029 0.000 0.208 227 L C 2.131 178.957 176.870 -0.073 0.000 1.077 227 L CA 1.337 56.080 54.840 -0.163 0.000 0.747 227 L CB -0.361 41.525 42.059 -0.289 0.000 0.896 227 L HN 0.650 nan 8.230 nan 0.000 0.432 228 L N -0.498 120.703 121.223 -0.037 0.000 2.450 228 L HA -0.157 4.201 4.340 0.029 0.000 0.224 228 L C 1.611 178.468 176.870 -0.021 0.000 1.149 228 L CA 1.042 55.868 54.840 -0.023 0.000 0.816 228 L CB -0.275 41.776 42.059 -0.012 0.000 0.932 228 L HN 0.379 nan 8.230 nan 0.000 0.449 229 E N -1.586 118.601 120.200 -0.020 0.000 2.562 229 E HA 0.014 4.382 4.350 0.029 0.000 0.214 229 E C 0.030 176.612 176.600 -0.029 0.000 0.979 229 E CA -0.275 56.111 56.400 -0.023 0.000 1.002 229 E CB 0.510 30.197 29.700 -0.022 0.000 1.048 229 E HN 0.169 nan 8.360 nan 0.000 0.488 230 D N 2.440 122.823 120.400 -0.029 0.000 2.358 230 D HA -0.003 4.654 4.640 0.029 0.000 0.258 230 D C -1.373 174.891 176.300 -0.060 0.000 1.223 230 D CA -1.947 52.026 54.000 -0.045 0.000 0.886 230 D CB 1.311 42.089 40.800 -0.037 0.000 1.120 230 D HN -0.039 nan 8.370 nan 0.000 0.482 231 P HA -0.121 nan 4.420 nan 0.000 0.220 231 P C 1.051 178.325 177.300 -0.043 0.000 1.148 231 P CA 0.837 63.908 63.100 -0.048 0.000 0.803 231 P CB 0.427 32.099 31.700 -0.047 0.000 0.782 232 R N -0.451 120.003 120.500 -0.077 0.000 2.090 232 R HA 0.054 4.411 4.340 0.029 0.000 0.228 232 R C 2.579 178.905 176.300 0.042 0.000 1.110 232 R CA 1.000 57.080 56.100 -0.033 0.000 0.973 232 R CB -0.662 29.549 30.300 -0.150 0.000 0.869 232 R HN 0.242 nan 8.270 nan 0.000 0.440 233 I N 0.648 121.227 120.570 0.014 0.000 2.353 233 I HA -0.190 3.998 4.170 0.029 0.000 0.248 233 I C 2.012 178.145 176.117 0.027 0.000 1.119 233 I CA 0.967 62.295 61.300 0.047 0.000 1.417 233 I CB -0.134 37.870 38.000 0.007 0.000 1.078 233 I HN -0.004 nan 8.210 nan 0.000 0.421 234 K N 1.355 121.757 120.400 0.003 0.000 2.059 234 K HA -0.216 4.121 4.320 0.029 0.000 0.212 234 K C 2.163 178.770 176.600 0.012 0.000 1.050 234 K CA 2.011 58.298 56.287 -0.000 0.000 0.927 234 K CB -0.478 32.015 32.500 -0.012 0.000 0.714 234 K HN 0.353 nan 8.250 nan 0.000 0.447 235 A N 0.299 123.130 122.820 0.018 0.000 1.898 235 A HA -0.109 4.229 4.320 0.029 0.000 0.216 235 A C 2.186 179.795 177.584 0.040 0.000 1.181 235 A CA 1.438 53.487 52.037 0.021 0.000 0.620 235 A CB -0.587 18.425 19.000 0.020 0.000 0.819 235 A HN 0.259 nan 8.150 nan 0.000 0.442 236 I N -0.164 120.451 120.570 0.074 0.000 2.226 236 I HA -0.291 3.896 4.170 0.029 0.000 0.245 236 I C 2.982 179.209 176.117 0.183 0.000 1.100 236 I CA 1.049 62.430 61.300 0.135 0.000 1.374 236 I CB -0.349 37.734 38.000 0.139 0.000 1.057 236 I HN 0.358 nan 8.210 nan 0.000 0.413 237 A N 0.799 123.681 122.820 0.104 0.000 1.883 237 A HA -0.214 4.124 4.320 0.029 0.000 0.217 237 A C 2.550 180.152 177.584 0.031 0.000 1.186 237 A CA 2.044 54.117 52.037 0.061 0.000 0.624 237 A CB -0.921 18.084 19.000 0.009 0.000 0.822 237 A HN 0.442 nan 8.150 nan 0.000 0.444 238 A N -0.430 122.397 122.820 0.012 0.000 1.902 238 A HA -0.179 4.158 4.320 0.029 0.000 0.217 238 A C 2.102 179.669 177.584 -0.028 0.000 1.181 238 A CA 2.091 54.120 52.037 -0.013 0.000 0.623 238 A CB -0.482 18.510 19.000 -0.014 0.000 0.818 238 A HN 0.553 nan 8.150 nan 0.000 0.443 239 K N -1.104 119.275 120.400 -0.036 0.000 2.113 239 K HA -0.203 4.134 4.320 0.029 0.000 0.208 239 K C 1.495 177.969 176.600 -0.209 0.000 1.047 239 K CA 1.734 57.942 56.287 -0.131 0.000 0.928 239 K CB -0.209 32.184 32.500 -0.178 0.000 0.716 239 K HN 0.674 nan 8.250 nan 0.000 0.446 240 H N -0.565 118.491 119.070 -0.024 0.000 2.551 240 H HA 0.041 4.614 4.556 0.029 0.000 0.271 240 H C 0.059 175.302 175.328 -0.141 0.000 0.984 240 H CA 0.277 56.296 56.048 -0.048 0.000 1.164 240 H CB -0.077 29.675 29.762 -0.016 0.000 1.437 240 H HN 0.409 nan 8.280 nan 0.000 0.550 241 N N 1.604 120.280 118.700 -0.040 0.000 2.716 241 N HA -0.168 4.589 4.740 0.029 0.000 0.250 241 N C -0.814 174.615 175.510 -0.135 0.000 1.033 241 N CA 0.251 53.258 53.050 -0.071 0.000 0.727 241 N CB -0.220 38.236 38.487 -0.052 0.000 0.950 241 N HN 0.214 nan 8.380 nan 0.000 0.541 242 K N 0.207 120.495 120.400 -0.187 0.000 2.306 242 K HA 0.383 4.721 4.320 0.029 0.000 0.236 242 K C 0.544 177.056 176.600 -0.147 0.000 1.013 242 K CA -0.303 55.819 56.287 -0.276 0.000 0.857 242 K CB 1.151 33.266 32.500 -0.640 0.000 1.214 242 K HN 0.269 nan 8.250 nan 0.000 0.449 243 T N -2.569 111.914 114.554 -0.118 0.000 2.849 243 T HA 0.071 4.439 4.350 0.029 0.000 0.284 243 T C 1.494 176.172 174.700 -0.037 0.000 1.004 243 T CA 0.018 62.084 62.100 -0.057 0.000 1.021 243 T CB 0.590 69.439 68.868 -0.032 0.000 1.013 243 T HN 0.640 nan 8.240 nan 0.000 0.527 244 T N -0.593 113.951 114.554 -0.016 0.000 2.788 244 T HA -0.084 4.283 4.350 0.029 0.000 0.268 244 T C 2.329 177.035 174.700 0.010 0.000 1.044 244 T CA 0.986 63.085 62.100 -0.003 0.000 1.139 244 T CB -1.012 67.851 68.868 -0.008 0.000 0.867 244 T HN 0.844 nan 8.240 nan 0.000 0.454 245 A N 1.735 124.561 122.820 0.011 0.000 1.908 245 A HA -0.154 4.184 4.320 0.029 0.000 0.218 245 A C 2.479 180.090 177.584 0.045 0.000 1.181 245 A CA 1.763 53.818 52.037 0.030 0.000 0.627 245 A CB -0.907 18.113 19.000 0.032 0.000 0.818 245 A HN 0.648 nan 8.150 nan 0.000 0.445 246 Q N -0.630 119.188 119.800 0.030 0.000 2.124 246 Q HA -0.115 4.243 4.340 0.029 0.000 0.202 246 Q C 2.130 178.224 176.000 0.157 0.000 0.977 246 Q CA 1.605 57.442 55.803 0.057 0.000 0.850 246 Q CB -0.341 28.374 28.738 -0.037 0.000 0.901 246 Q HN 0.498 nan 8.270 nan 0.000 0.429 247 V N 0.988 120.982 119.914 0.133 0.000 2.343 247 V HA -0.256 3.882 4.120 0.029 0.000 0.247 247 V C 2.111 178.283 176.094 0.131 0.000 1.051 247 V CA 1.537 63.946 62.300 0.182 0.000 1.036 247 V CB -0.430 31.457 31.823 0.106 0.000 0.654 247 V HN 0.365 nan 8.190 nan 0.000 0.451 248 L N -0.894 120.385 121.223 0.094 0.000 2.201 248 L HA -0.140 4.217 4.340 0.029 0.000 0.212 248 L C 2.201 179.159 176.870 0.146 0.000 1.105 248 L CA 1.395 56.307 54.840 0.120 0.000 0.775 248 L CB -0.374 41.731 42.059 0.076 0.000 0.913 248 L HN 0.304 nan 8.230 nan 0.000 0.440 249 I N -0.936 119.688 120.570 0.091 0.000 2.400 249 I HA -0.176 4.012 4.170 0.029 0.000 0.248 249 I C 2.682 178.782 176.117 -0.028 0.000 1.109 249 I CA 0.495 61.814 61.300 0.032 0.000 1.425 249 I CB -0.095 37.907 38.000 0.004 0.000 1.094 249 I HN 0.121 nan 8.210 nan 0.000 0.425 250 R N 1.092 121.579 120.500 -0.023 0.000 2.115 250 R HA -0.200 4.158 4.340 0.029 0.000 0.230 250 R C 2.157 178.407 176.300 -0.083 0.000 1.111 250 R CA 1.433 57.437 56.100 -0.159 0.000 0.976 250 R CB -0.780 29.343 30.300 -0.294 0.000 0.870 250 R HN 0.254 nan 8.270 nan 0.000 0.445 251 F N 2.433 122.306 119.950 -0.128 0.000 2.043 251 F HA -0.096 4.449 4.527 0.030 0.000 0.297 251 F C -1.030 174.709 175.800 -0.102 0.000 1.121 251 F CA 1.349 59.285 58.000 -0.107 0.000 1.199 251 F CB -1.195 37.772 39.000 -0.056 0.000 0.968 251 F HN 0.086 nan 8.300 nan 0.000 0.478 252 P HA -0.188 nan 4.420 nan 0.000 0.218 252 P C 2.022 179.172 177.300 -0.249 0.000 1.149 252 P CA 1.988 64.862 63.100 -0.376 0.000 0.817 252 P CB -0.376 31.198 31.700 -0.211 0.000 0.785 253 M N -0.447 119.037 119.600 -0.193 0.000 2.106 253 M HA -0.193 4.304 4.480 0.029 0.000 0.259 253 M C 2.249 178.442 176.300 -0.179 0.000 1.068 253 M CA 1.915 57.104 55.300 -0.185 0.000 1.100 253 M CB -0.905 31.552 32.600 -0.239 0.000 1.351 253 M HN -0.020 nan 8.290 nan 0.000 0.404 254 Q N -0.384 119.301 119.800 -0.191 0.000 2.472 254 Q HA -0.016 4.342 4.340 0.029 0.000 0.208 254 Q C 1.258 177.163 176.000 -0.158 0.000 0.958 254 Q CA 0.442 56.149 55.803 -0.161 0.000 0.932 254 Q CB 0.105 28.757 28.738 -0.144 0.000 1.007 254 Q HN 0.503 nan 8.270 nan 0.000 0.508 255 R N 0.586 120.958 120.500 -0.212 0.000 2.334 255 R HA 0.046 4.404 4.340 0.029 0.000 0.220 255 R C 0.073 176.279 176.300 -0.157 0.000 0.917 255 R CA -0.039 55.934 56.100 -0.211 0.000 1.073 255 R CB -0.073 30.031 30.300 -0.326 0.000 1.056 255 R HN 0.161 nan 8.270 nan 0.000 0.506 256 N N 0.806 119.426 118.700 -0.134 0.000 2.735 256 N HA -0.165 4.592 4.740 0.029 0.000 0.248 256 N C -1.155 174.294 175.510 -0.101 0.000 1.083 256 N CA 0.560 53.548 53.050 -0.104 0.000 0.703 256 N CB -1.020 37.416 38.487 -0.085 0.000 1.005 256 N HN 0.211 nan 8.380 nan 0.000 0.550 257 L N -0.849 120.304 121.223 -0.117 0.000 2.334 257 L HA 0.663 5.021 4.340 0.029 0.000 0.270 257 L C 0.728 177.557 176.870 -0.068 0.000 1.018 257 L CA -1.353 53.429 54.840 -0.097 0.000 0.811 257 L CB 1.425 43.408 42.059 -0.127 0.000 1.271 257 L HN -0.197 nan 8.230 nan 0.000 0.443 258 V N 1.522 121.419 119.914 -0.029 0.000 2.743 258 V HA 0.470 4.607 4.120 0.029 0.000 0.301 258 V C -0.130 175.985 176.094 0.035 0.000 1.057 258 V CA -0.483 61.829 62.300 0.021 0.000 1.006 258 V CB 2.134 33.994 31.823 0.062 0.000 1.024 258 V HN 0.471 nan 8.190 nan 0.000 0.473 259 V N 5.642 125.586 119.914 0.049 0.000 2.888 259 V HA 0.621 4.759 4.120 0.029 0.000 0.309 259 V C -0.637 175.496 176.094 0.064 0.000 1.114 259 V CA -0.544 61.786 62.300 0.050 0.000 0.940 259 V CB 2.093 33.921 31.823 0.008 0.000 1.021 259 V HN 0.807 nan 8.190 nan 0.000 0.426 260 I N 3.885 124.513 120.570 0.097 0.000 2.956 260 I HA 0.541 4.729 4.170 0.029 0.000 0.311 260 I C -2.620 173.577 176.117 0.134 0.000 1.436 260 I CA -1.805 59.547 61.300 0.087 0.000 0.872 260 I CB 1.323 39.374 38.000 0.085 0.000 2.099 260 I HN 0.365 nan 8.210 nan 0.000 0.624 261 P HA -0.004 nan 4.420 nan 0.000 0.268 261 P C -0.583 176.791 177.300 0.123 0.000 1.205 261 P CA 0.129 63.312 63.100 0.137 0.000 0.771 261 P CB 1.139 32.923 31.700 0.139 0.000 0.858 262 K N 2.180 122.631 120.400 0.085 0.000 2.156 262 K HA 0.463 4.801 4.320 0.029 0.000 0.271 262 K C -0.888 175.716 176.600 0.007 0.000 0.995 262 K CA -0.365 55.943 56.287 0.034 0.000 0.890 262 K CB 0.894 33.396 32.500 0.004 0.000 1.073 262 K HN 0.478 nan 8.250 nan 0.000 0.454 263 S N 2.142 117.830 115.700 -0.019 0.000 2.537 263 S HA 0.346 4.834 4.470 0.029 0.000 0.270 263 S C -0.228 174.338 174.600 -0.058 0.000 1.142 263 S CA -0.523 57.657 58.200 -0.033 0.000 0.870 263 S CB 1.185 64.383 63.200 -0.004 0.000 1.112 263 S HN 0.419 nan 8.310 nan 0.000 0.466 264 V N 0.785 120.665 119.914 -0.057 0.000 3.427 264 V HA 0.454 4.592 4.120 0.029 0.000 0.305 264 V C 0.287 176.354 176.094 -0.044 0.000 1.412 264 V CA -0.020 62.246 62.300 -0.056 0.000 1.086 264 V CB 0.020 31.808 31.823 -0.057 0.000 0.964 264 V HN 0.691 nan 8.190 nan 0.000 0.439 265 T N 3.582 118.116 114.554 -0.035 0.000 2.733 265 T HA 0.374 4.742 4.350 0.029 0.000 0.294 265 T C -1.738 172.953 174.700 -0.014 0.000 0.956 265 T CA -0.693 61.394 62.100 -0.022 0.000 0.987 265 T CB 1.643 70.502 68.868 -0.014 0.000 0.920 265 T HN 0.193 nan 8.240 nan 0.000 0.470 266 P HA -0.119 nan 4.420 nan 0.000 0.216 266 P C 1.224 178.533 177.300 0.015 0.000 1.153 266 P CA 1.010 64.105 63.100 -0.008 0.000 0.858 266 P CB 0.285 31.979 31.700 -0.009 0.000 0.789 267 E N -0.746 119.465 120.200 0.017 0.000 2.106 267 E HA -0.127 4.241 4.350 0.029 0.000 0.192 267 E C 2.055 178.684 176.600 0.049 0.000 0.984 267 E CA 1.087 57.505 56.400 0.031 0.000 0.806 267 E CB -0.625 29.087 29.700 0.021 0.000 0.750 267 E HN 0.240 nan 8.360 nan 0.000 0.458 268 R N 0.076 120.601 120.500 0.041 0.000 2.090 268 R HA 0.052 4.410 4.340 0.029 0.000 0.228 268 R C 2.357 178.720 176.300 0.105 0.000 1.110 268 R CA 0.923 57.059 56.100 0.059 0.000 0.973 268 R CB -0.352 29.971 30.300 0.038 0.000 0.869 268 R HN 0.183 nan 8.270 nan 0.000 0.440 269 I N 0.797 121.415 120.570 0.081 0.000 2.151 269 I HA -0.330 3.858 4.170 0.029 0.000 0.243 269 I C 2.614 178.901 176.117 0.284 0.000 1.080 269 I CA 1.540 62.910 61.300 0.116 0.000 1.339 269 I CB -0.438 37.532 38.000 -0.050 0.000 1.039 269 I HN 0.214 nan 8.210 nan 0.000 0.409 270 A N 0.167 123.103 122.820 0.193 0.000 1.855 270 A HA -0.267 4.070 4.320 0.029 0.000 0.215 270 A C 2.330 180.057 177.584 0.237 0.000 1.191 270 A CA 1.923 54.092 52.037 0.221 0.000 0.613 270 A CB -0.730 18.346 19.000 0.128 0.000 0.829 270 A HN 0.489 nan 8.150 nan 0.000 0.442 271 E N -0.200 120.097 120.200 0.161 0.000 2.153 271 E HA -0.219 4.148 4.350 0.029 0.000 0.194 271 E C 1.502 178.190 176.600 0.147 0.000 0.988 271 E CA 1.216 57.693 56.400 0.128 0.000 0.811 271 E CB -0.131 29.616 29.700 0.078 0.000 0.746 271 E HN 0.537 nan 8.360 nan 0.000 0.466 272 N N 0.020 118.833 118.700 0.188 0.000 2.309 272 N HA -0.145 4.612 4.740 0.029 0.000 0.182 272 N C 1.276 176.889 175.510 0.172 0.000 1.018 272 N CA 0.669 53.827 53.050 0.180 0.000 0.876 272 N CB -0.364 38.261 38.487 0.230 0.000 0.972 272 N HN 0.204 nan 8.380 nan 0.000 0.434 273 F N 1.489 121.490 119.950 0.085 0.000 2.502 273 F HA 0.066 4.611 4.527 0.029 0.000 0.298 273 F C 0.703 176.570 175.800 0.112 0.000 1.111 273 F CA 0.663 58.660 58.000 -0.005 0.000 1.445 273 F CB 0.161 39.128 39.000 -0.054 0.000 1.081 273 F HN -0.186 nan 8.300 nan 0.000 0.558 274 K N 1.096 121.582 120.400 0.145 0.000 2.502 274 K HA 0.163 4.501 4.320 0.029 0.000 0.244 274 K C 0.345 176.978 176.600 0.055 0.000 1.249 274 K CA 0.149 56.507 56.287 0.120 0.000 1.193 274 K CB 0.034 32.608 32.500 0.123 0.000 1.674 274 K HN 0.181 nan 8.250 nan 0.000 0.302 275 V N -2.549 117.321 119.914 -0.072 0.000 3.276 275 V HA 0.218 4.355 4.120 0.029 0.000 0.319 275 V C 0.394 176.273 176.094 -0.357 0.000 1.476 275 V CA -0.229 61.997 62.300 -0.122 0.000 1.097 275 V CB -0.617 31.033 31.823 -0.289 0.000 0.988 275 V HN 0.283 nan 8.190 nan 0.000 0.473 276 F N 2.268 122.173 119.950 -0.073 0.000 2.695 276 F HA 0.358 4.903 4.527 0.029 0.000 0.303 276 F C 1.454 177.233 175.800 -0.035 0.000 1.091 276 F CA 0.257 58.191 58.000 -0.109 0.000 1.300 276 F CB 0.581 39.485 39.000 -0.161 0.000 1.071 276 F HN 0.405 nan 8.300 nan 0.000 0.578 277 D N -0.323 120.188 120.400 0.185 0.000 2.501 277 D HA 0.101 4.759 4.640 0.029 0.000 0.224 277 D C -0.109 176.336 176.300 0.241 0.000 1.202 277 D CA -0.072 54.034 54.000 0.177 0.000 0.829 277 D CB -0.503 40.393 40.800 0.160 0.000 1.023 277 D HN 0.160 nan 8.370 nan 0.000 0.499 278 F N -0.905 119.029 119.950 -0.027 0.000 2.654 278 F HA 0.692 5.237 4.527 0.029 0.000 0.308 278 F C -1.595 174.154 175.800 -0.086 0.000 1.108 278 F CA -1.296 56.684 58.000 -0.034 0.000 0.957 278 F CB 1.535 40.517 39.000 -0.031 0.000 1.309 278 F HN -0.183 nan 8.300 nan 0.000 0.446 279 E N 3.438 123.463 120.200 -0.291 0.000 2.210 279 E HA 0.523 4.890 4.350 0.029 0.000 0.266 279 E C -1.594 174.801 176.600 -0.341 0.000 0.883 279 E CA -0.867 55.306 56.400 -0.378 0.000 0.761 279 E CB 1.796 31.413 29.700 -0.140 0.000 1.156 279 E HN 0.863 nan 8.360 nan 0.000 0.412 280 L N 3.257 124.226 121.223 -0.423 0.000 2.380 280 L HA 0.189 4.547 4.340 0.029 0.000 0.273 280 L C 0.771 177.614 176.870 -0.046 0.000 1.138 280 L CA -0.320 54.389 54.840 -0.218 0.000 0.832 280 L CB 1.050 43.001 42.059 -0.180 0.000 1.124 280 L HN 0.602 nan 8.230 nan 0.000 0.454 281 S N 0.601 116.341 115.700 0.066 0.000 2.608 281 S HA 0.048 4.536 4.470 0.029 0.000 0.261 281 S C 1.285 175.896 174.600 0.019 0.000 1.314 281 S CA -0.203 58.026 58.200 0.048 0.000 0.992 281 S CB 1.290 64.535 63.200 0.074 0.000 0.935 281 S HN 0.751 nan 8.310 nan 0.000 0.564 282 S N 0.162 115.867 115.700 0.008 0.000 2.382 282 S HA -0.269 4.218 4.470 0.029 0.000 0.228 282 S C 1.895 176.497 174.600 0.003 0.000 1.027 282 S CA 1.299 59.500 58.200 0.001 0.000 0.991 282 S CB -0.922 62.275 63.200 -0.006 0.000 0.823 282 S HN 0.847 nan 8.310 nan 0.000 0.469 283 Q N 1.149 120.953 119.800 0.008 0.000 2.084 283 Q HA -0.197 4.160 4.340 0.029 0.000 0.202 283 Q C 1.397 177.392 176.000 -0.007 0.000 0.978 283 Q CA 1.898 57.701 55.803 0.001 0.000 0.844 283 Q CB -0.299 28.444 28.738 0.009 0.000 0.898 283 Q HN 0.548 nan 8.270 nan 0.000 0.426 284 D N 0.002 120.412 120.400 0.017 0.000 2.123 284 D HA -0.183 4.474 4.640 0.029 0.000 0.196 284 D C 1.954 178.225 176.300 -0.049 0.000 0.992 284 D CA 1.175 55.179 54.000 0.006 0.000 0.833 284 D CB -0.112 40.734 40.800 0.078 0.000 0.954 284 D HN 0.330 nan 8.370 nan 0.000 0.455 285 M N 0.485 120.086 119.600 0.001 0.000 2.086 285 M HA -0.105 4.392 4.480 0.029 0.000 0.261 285 M C 2.274 178.590 176.300 0.027 0.000 1.067 285 M CA 1.244 56.586 55.300 0.069 0.000 1.116 285 M CB -1.388 31.266 32.600 0.090 0.000 1.348 285 M HN -0.039 nan 8.290 nan 0.000 0.407 286 T N 0.474 115.019 114.554 -0.016 0.000 2.788 286 T HA -0.107 4.260 4.350 0.029 0.000 0.268 286 T C 1.824 176.445 174.700 -0.132 0.000 1.044 286 T CA 1.894 63.969 62.100 -0.042 0.000 1.139 286 T CB -0.333 68.517 68.868 -0.030 0.000 0.867 286 T HN 0.416 nan 8.240 nan 0.000 0.454 287 T N 2.452 116.898 114.554 -0.179 0.000 2.708 287 T HA 0.016 4.383 4.350 0.029 0.000 0.266 287 T C 1.982 176.238 174.700 -0.740 0.000 1.037 287 T CA 0.927 62.830 62.100 -0.329 0.000 1.146 287 T CB -0.481 68.268 68.868 -0.197 0.000 0.865 287 T HN 0.246 nan 8.240 nan 0.000 0.435 288 L N 0.383 121.220 121.223 -0.643 0.000 2.046 288 L HA -0.048 4.309 4.340 0.029 0.000 0.208 288 L C 2.451 178.964 176.870 -0.595 0.000 1.077 288 L CA 1.065 55.378 54.840 -0.878 0.000 0.747 288 L CB -0.592 40.804 42.059 -1.104 0.000 0.896 288 L HN 0.246 nan 8.230 nan 0.000 0.432 289 L N -0.427 120.663 121.223 -0.221 0.000 2.131 289 L HA -0.199 4.158 4.340 0.029 0.000 0.210 289 L C 2.742 179.584 176.870 -0.046 0.000 1.092 289 L CA 1.398 56.254 54.840 0.026 0.000 0.759 289 L CB -0.577 41.533 42.059 0.086 0.000 0.903 289 L HN 0.409 nan 8.230 nan 0.000 0.435 290 S N -1.269 114.318 115.700 -0.190 0.000 2.507 290 S HA -0.154 4.334 4.470 0.029 0.000 0.235 290 S C 1.568 176.234 174.600 0.110 0.000 0.988 290 S CA 0.496 58.651 58.200 -0.074 0.000 0.944 290 S CB -0.436 62.703 63.200 -0.102 0.000 0.762 290 S HN 0.392 nan 8.310 nan 0.000 0.526 291 Y N 1.939 122.292 120.300 0.088 0.000 2.529 291 Y HA 0.375 4.942 4.550 0.029 0.000 0.290 291 Y C 0.930 176.974 175.900 0.240 0.000 1.177 291 Y CA -1.646 56.550 58.100 0.160 0.000 1.305 291 Y CB -1.572 37.007 38.460 0.197 0.000 1.047 291 Y HN 0.337 nan 8.280 nan 0.000 0.522 292 N N 1.597 120.484 118.700 0.312 0.000 2.411 292 N HA -0.070 4.687 4.740 0.029 0.000 0.261 292 N C 0.625 176.269 175.510 0.222 0.000 1.248 292 N CA 0.425 53.640 53.050 0.276 0.000 0.885 292 N CB 0.466 39.055 38.487 0.170 0.000 1.062 292 N HN -0.026 nan 8.380 nan 0.000 0.471 293 R N 2.383 123.027 120.500 0.240 0.000 2.600 293 R HA 0.160 4.517 4.340 0.029 0.000 0.392 293 R C -0.293 176.133 176.300 0.211 0.000 1.032 293 R CA -0.408 55.785 56.100 0.155 0.000 1.139 293 R CB -0.673 29.639 30.300 0.021 0.000 1.400 293 R HN 0.645 nan 8.270 nan 0.000 0.566 294 N N 0.429 119.262 118.700 0.220 0.000 2.696 294 N HA -0.223 4.534 4.740 0.029 0.000 0.249 294 N C -0.903 174.762 175.510 0.258 0.000 1.090 294 N CA 0.744 53.907 53.050 0.188 0.000 0.716 294 N CB -1.194 37.373 38.487 0.133 0.000 1.020 294 N HN 0.362 nan 8.380 nan 0.000 0.548 295 W N 1.753 123.149 121.300 0.159 0.000 2.481 295 W HA 0.314 4.993 4.660 0.032 0.000 0.320 295 W C 0.631 177.304 176.519 0.256 0.000 1.209 295 W CA -0.578 56.886 57.345 0.197 0.000 1.400 295 W CB 0.290 29.884 29.460 0.223 0.000 1.361 295 W HN -0.010 nan 8.180 nan 0.000 0.456 296 R N 5.514 125.899 120.500 -0.191 0.000 2.310 296 R HA 0.269 4.627 4.340 0.029 0.000 0.324 296 R C 0.778 176.874 176.300 -0.339 0.000 0.955 296 R CA -0.161 55.806 56.100 -0.220 0.000 0.830 296 R CB 1.250 31.439 30.300 -0.185 0.000 1.154 296 R HN 0.545 nan 8.270 nan 0.000 0.458 297 V N 0.826 120.589 119.914 -0.251 0.000 2.725 297 V HA 0.145 4.282 4.120 0.029 0.000 0.247 297 V C 0.524 176.853 176.094 0.392 0.000 1.058 297 V CA 0.373 62.649 62.300 -0.041 0.000 1.080 297 V CB 0.124 31.914 31.823 -0.055 0.000 0.713 297 V HN 0.557 nan 8.190 nan 0.000 0.465 298 C N 2.788 122.328 119.300 0.400 0.000 2.200 298 C HA 0.865 5.343 4.460 0.029 0.000 0.328 298 C C 0.630 175.908 174.990 0.479 0.000 1.148 298 C CA 0.180 59.514 59.018 0.527 0.000 1.624 298 C CB -0.900 27.233 27.740 0.656 0.000 2.167 298 C HN 0.732 nan 8.230 nan 0.000 0.484 299 A N 5.392 128.417 122.820 0.342 0.000 3.124 299 A HA 0.512 4.850 4.320 0.029 0.000 0.295 299 A C -2.719 174.985 177.584 0.201 0.000 1.199 299 A CA -0.608 51.685 52.037 0.427 0.000 0.845 299 A CB 0.233 19.411 19.000 0.296 0.000 1.381 299 A HN 0.626 nan 8.150 nan 0.000 0.537 300 P HA 0.132 nan 4.420 nan 0.000 0.275 300 P C 0.897 178.119 177.300 -0.130 0.000 1.276 300 P CA -0.237 62.804 63.100 -0.097 0.000 0.782 300 P CB 1.214 32.850 31.700 -0.108 0.000 0.851 301 L N 4.589 125.696 121.223 -0.193 0.000 2.079 301 L HA -0.220 4.137 4.340 0.029 0.000 0.210 301 L C 2.315 179.060 176.870 -0.208 0.000 1.081 301 L CA 2.540 57.266 54.840 -0.190 0.000 0.752 301 L CB -1.189 40.773 42.059 -0.163 0.000 0.896 301 L HN 0.419 nan 8.230 nan 0.000 0.433 302 S N -2.701 112.880 115.700 -0.198 0.000 2.469 302 S HA -0.181 4.306 4.470 0.029 0.000 0.238 302 S C 1.740 176.228 174.600 -0.187 0.000 0.998 302 S CA 1.080 59.174 58.200 -0.177 0.000 0.957 302 S CB -1.346 61.753 63.200 -0.168 0.000 0.764 302 S HN 0.543 nan 8.310 nan 0.000 0.514 303 C N 2.280 121.454 119.300 -0.209 0.000 2.906 303 C HA 0.283 4.760 4.460 0.029 0.000 0.274 303 C C 2.691 177.454 174.990 -0.380 0.000 1.257 303 C CA 0.184 59.089 59.018 -0.189 0.000 1.695 303 C CB -1.275 26.423 27.740 -0.069 0.000 1.958 303 C HN 0.835 nan 8.230 nan 0.000 0.619 304 T N -2.038 112.157 114.554 -0.600 0.000 3.072 304 T HA -0.058 4.309 4.350 0.029 0.000 0.266 304 T C 1.426 175.968 174.700 -0.262 0.000 1.127 304 T CA 1.449 63.009 62.100 -0.899 0.000 1.107 304 T CB -0.235 68.284 68.868 -0.581 0.000 0.910 304 T HN 0.401 nan 8.240 nan 0.000 0.513 305 S N -0.183 115.444 115.700 -0.122 0.000 2.511 305 S HA 0.122 4.610 4.470 0.029 0.000 0.214 305 S C 0.594 175.227 174.600 0.054 0.000 0.997 305 S CA -0.586 57.610 58.200 -0.007 0.000 0.908 305 S CB -0.333 62.839 63.200 -0.046 0.000 0.803 305 S HN 0.663 nan 8.310 nan 0.000 0.504 306 H N 3.536 122.589 119.070 -0.027 0.000 3.064 306 H HA -0.003 4.569 4.556 0.027 0.000 0.329 306 H C 1.365 176.730 175.328 0.061 0.000 1.020 306 H CA 0.875 56.928 56.048 0.010 0.000 1.402 306 H CB 0.646 30.423 29.762 0.024 0.000 1.379 306 H HN 0.306 nan 8.280 nan 0.000 0.594 307 K N 3.171 123.581 120.400 0.017 0.000 2.360 307 K HA -0.123 4.215 4.320 0.029 0.000 0.201 307 K C 0.067 176.747 176.600 0.134 0.000 1.046 307 K CA 1.732 58.053 56.287 0.057 0.000 0.945 307 K CB 0.358 32.835 32.500 -0.039 0.000 0.750 307 K HN 0.409 nan 8.250 nan 0.000 0.464 308 D N -0.139 120.411 120.400 0.251 0.000 2.395 308 D HA -0.001 4.656 4.640 0.029 0.000 0.213 308 D C -0.632 175.671 176.300 0.005 0.000 1.110 308 D CA -0.304 53.762 54.000 0.111 0.000 0.835 308 D CB -0.066 40.794 40.800 0.100 0.000 0.965 308 D HN 0.170 nan 8.370 nan 0.000 0.505 309 Y N 3.423 123.693 120.300 -0.049 0.000 2.721 309 Y HA 0.007 4.573 4.550 0.026 0.000 0.329 309 Y C -1.374 174.304 175.900 -0.371 0.000 1.211 309 Y CA -1.062 56.889 58.100 -0.248 0.000 1.512 309 Y CB 1.008 39.307 38.460 -0.269 0.000 1.249 309 Y HN -0.061 nan 8.280 nan 0.000 0.549 310 P HA -0.056 nan 4.420 nan 0.000 0.235 310 P C 0.300 177.229 177.300 -0.618 0.000 1.177 310 P CA 1.027 63.623 63.100 -0.840 0.000 0.785 310 P CB 0.232 31.380 31.700 -0.920 0.000 0.885 311 F N -1.299 118.234 119.950 -0.694 0.000 2.664 311 F HA 0.186 4.735 4.527 0.035 0.000 0.303 311 F C 2.275 178.064 175.800 -0.018 0.000 1.092 311 F CA -0.704 57.130 58.000 -0.276 0.000 1.305 311 F CB -1.127 37.749 39.000 -0.207 0.000 1.054 311 F HN -0.073 nan 8.300 nan 0.000 0.565 312 H N 0.145 119.382 119.070 0.279 0.000 2.325 312 H HA -0.090 4.482 4.556 0.027 0.000 0.296 312 H C 0.948 176.368 175.328 0.152 0.000 1.053 312 H CA 1.113 57.293 56.048 0.219 0.000 1.204 312 H CB -0.680 29.180 29.762 0.164 0.000 1.383 312 H HN 0.013 nan 8.280 nan 0.000 0.532 313 E N 1.218 121.549 120.200 0.219 0.000 2.680 313 E HA -0.157 4.211 4.350 0.029 0.000 0.278 313 E C 1.522 178.204 176.600 0.136 0.000 1.018 313 E CA 0.336 56.800 56.400 0.107 0.000 0.991 313 E CB 0.320 30.014 29.700 -0.011 0.000 1.006 313 E HN 0.556 nan 8.360 nan 0.000 0.464 314 E N 1.722 122.008 120.200 0.143 0.000 2.077 314 E HA -0.160 4.207 4.350 0.029 0.000 0.193 314 E C 0.356 177.155 176.600 0.332 0.000 0.989 314 E CA 1.034 57.576 56.400 0.236 0.000 0.800 314 E CB 0.125 30.000 29.700 0.291 0.000 0.746 314 E HN 0.359 nan 8.360 nan 0.000 0.452 315 F N 0.000 119.997 119.950 0.079 0.000 2.286 315 F HA 0.000 4.546 4.527 0.032 0.000 0.279 315 F CA 0.000 58.040 58.000 0.066 0.000 1.383 315 F CB 0.000 39.009 39.000 0.015 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574