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 2ej9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEIIHLSEID STNDYAKELA KEGKRNFIVL ADKQNNGKGR WGRVWYSDEG DATA SEQUENCE GLYFSMVLDS KLYNPKVINL LVPICIIEVL KNYVDKELGL KFPNDIMVKV DATA SEQUENCE NDNYKKLGGI LTELTDDYMI IGIGINVNNQ IRNEIREIAI SLKEITGKEL DATA SEQUENCE DKVEILSNFL KTFESYLEKL KNKEIDDYEI LKKYKKYSIT IGKQVKILLS DATA SEQUENCE NNEIITGKVY DIDFDGIVLG TEKGIERIPS GICIHVR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.359 176.300 0.098 0.000 1.140 1 M CA 0.000 55.356 55.300 0.094 0.000 0.988 1 M CB 0.000 32.664 32.600 0.106 0.000 1.302 2 E N 4.726 124.998 120.200 0.121 0.000 2.465 2 E HA 0.236 4.586 4.350 -0.000 0.000 0.260 2 E C -1.449 175.242 176.600 0.153 0.000 0.980 2 E CA 0.306 56.780 56.400 0.123 0.000 0.927 2 E CB 0.648 30.422 29.700 0.123 0.000 0.934 2 E HN 0.621 nan 8.360 nan 0.000 0.459 3 I N 6.238 126.878 120.570 0.117 0.000 2.418 3 I HA 0.259 4.429 4.170 -0.000 0.000 0.287 3 I C -0.323 175.877 176.117 0.137 0.000 1.008 3 I CA -0.754 60.616 61.300 0.117 0.000 1.104 3 I CB 1.454 39.486 38.000 0.052 0.000 1.264 3 I HN 0.488 nan 8.210 nan 0.000 0.438 4 I N 5.908 126.585 120.570 0.178 0.000 2.291 4 I HA 0.179 4.349 4.170 -0.000 0.000 0.290 4 I C 0.114 176.364 176.117 0.221 0.000 1.050 4 I CA -0.196 61.215 61.300 0.185 0.000 1.245 4 I CB 0.267 38.386 38.000 0.199 0.000 1.405 4 I HN 0.568 nan 8.210 nan 0.000 0.478 5 H N 7.458 126.582 119.070 0.091 0.000 2.640 5 H HA 0.514 5.070 4.556 -0.000 0.000 0.297 5 H C -0.915 174.461 175.328 0.079 0.000 1.073 5 H CA -0.745 55.351 56.048 0.080 0.000 1.305 5 H CB 0.712 30.505 29.762 0.050 0.000 1.404 5 H HN 0.491 nan 8.280 nan 0.000 0.459 6 L N 3.404 124.855 121.223 0.380 0.000 2.344 6 L HA 0.188 4.528 4.340 -0.000 0.000 0.272 6 L C 1.486 178.469 176.870 0.188 0.000 1.035 6 L CA -0.487 54.475 54.840 0.203 0.000 0.807 6 L CB 1.948 44.102 42.059 0.159 0.000 1.237 6 L HN 0.669 nan 8.230 nan 0.000 0.442 7 S N 0.158 115.900 115.700 0.070 0.000 2.395 7 S HA 0.009 4.478 4.470 -0.000 0.000 0.225 7 S C 0.282 174.927 174.600 0.076 0.000 1.027 7 S CA 0.281 58.514 58.200 0.054 0.000 0.965 7 S CB -0.184 63.019 63.200 0.006 0.000 0.812 7 S HN 0.787 nan 8.310 nan 0.000 0.482 8 E N -0.807 119.422 120.200 0.048 0.000 2.407 8 E HA 0.737 5.087 4.350 -0.000 0.000 0.279 8 E C -1.488 175.102 176.600 -0.017 0.000 1.012 8 E CA -1.083 55.333 56.400 0.027 0.000 0.800 8 E CB 1.191 30.896 29.700 0.007 0.000 1.276 8 E HN 0.180 nan 8.360 nan 0.000 0.452 9 I N 0.687 121.234 120.570 -0.037 0.000 3.099 9 I HA 0.168 4.338 4.170 -0.000 0.000 0.308 9 I C -0.458 175.611 176.117 -0.080 0.000 1.405 9 I CA -0.587 60.652 61.300 -0.102 0.000 0.953 9 I CB 2.058 39.997 38.000 -0.102 0.000 1.324 9 I HN 0.781 nan 8.210 nan 0.000 0.495 10 D N 1.529 121.870 120.400 -0.098 0.000 2.084 10 D HA 0.006 4.645 4.640 -0.000 0.000 0.196 10 D C 0.508 176.781 176.300 -0.045 0.000 0.985 10 D CA 1.336 55.299 54.000 -0.062 0.000 0.826 10 D CB -0.103 40.664 40.800 -0.055 0.000 0.978 10 D HN 0.341 nan 8.370 nan 0.000 0.456 11 S N -1.525 114.159 115.700 -0.027 0.000 2.562 11 S HA 0.336 4.806 4.470 -0.000 0.000 0.274 11 S C 0.636 175.259 174.600 0.038 0.000 1.160 11 S CA -0.034 58.159 58.200 -0.011 0.000 0.933 11 S CB 1.449 64.637 63.200 -0.021 0.000 1.100 11 S HN 0.244 nan 8.310 nan 0.000 0.468 12 T N 1.848 116.428 114.554 0.043 0.000 2.867 12 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 12 T C 1.420 176.155 174.700 0.058 0.000 1.057 12 T CA 1.458 63.614 62.100 0.092 0.000 1.136 12 T CB -0.694 68.226 68.868 0.086 0.000 0.874 12 T HN 0.671 nan 8.240 nan 0.000 0.466 13 N N 1.168 119.861 118.700 -0.011 0.000 2.080 13 N HA -0.127 4.613 4.740 -0.000 0.000 0.189 13 N C 1.488 177.004 175.510 0.009 0.000 1.036 13 N CA 1.454 54.479 53.050 -0.042 0.000 0.846 13 N CB -0.111 38.322 38.487 -0.090 0.000 1.015 13 N HN 0.376 nan 8.380 nan 0.000 0.423 14 D N 0.054 120.474 120.400 0.032 0.000 2.117 14 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 14 D C 1.632 178.021 176.300 0.147 0.000 0.987 14 D CA 0.939 54.977 54.000 0.064 0.000 0.829 14 D CB -0.353 40.478 40.800 0.052 0.000 0.961 14 D HN 0.303 nan 8.370 nan 0.000 0.460 15 Y N 1.418 121.725 120.300 0.012 0.000 2.263 15 Y HA 0.013 4.563 4.550 -0.000 0.000 0.292 15 Y C 2.282 178.224 175.900 0.069 0.000 1.130 15 Y CA 0.773 58.895 58.100 0.037 0.000 1.179 15 Y CB -0.535 37.953 38.460 0.047 0.000 0.998 15 Y HN -0.066 nan 8.280 nan 0.000 0.532 16 A N -0.149 122.735 122.820 0.107 0.000 1.972 16 A HA -0.206 4.113 4.320 -0.000 0.000 0.219 16 A C 2.311 179.895 177.584 0.001 0.000 1.169 16 A CA 1.816 53.890 52.037 0.062 0.000 0.635 16 A CB -0.630 18.333 19.000 -0.062 0.000 0.810 16 A HN 0.453 nan 8.150 nan 0.000 0.446 17 K N -0.112 120.280 120.400 -0.013 0.000 2.103 17 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 17 K C 1.843 178.422 176.600 -0.034 0.000 1.052 17 K CA 1.382 57.653 56.287 -0.027 0.000 0.945 17 K CB -0.136 32.384 32.500 0.033 0.000 0.722 17 K HN 0.638 nan 8.250 nan 0.000 0.443 18 E N 0.745 120.929 120.200 -0.026 0.000 2.051 18 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 18 E C 2.119 178.653 176.600 -0.110 0.000 0.991 18 E CA 1.206 57.580 56.400 -0.043 0.000 0.799 18 E CB -0.140 29.548 29.700 -0.020 0.000 0.748 18 E HN 0.305 nan 8.360 nan 0.000 0.449 19 L N 0.716 121.827 121.223 -0.185 0.000 2.083 19 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 19 L C 2.628 179.403 176.870 -0.159 0.000 1.083 19 L CA 0.971 55.674 54.840 -0.229 0.000 0.752 19 L CB -0.507 41.351 42.059 -0.335 0.000 0.899 19 L HN 0.135 nan 8.230 nan 0.000 0.433 20 A N -0.224 122.529 122.820 -0.113 0.000 1.930 20 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 20 A C 2.360 179.787 177.584 -0.262 0.000 1.175 20 A CA 1.369 53.213 52.037 -0.321 0.000 0.627 20 A CB -0.319 18.151 19.000 -0.883 0.000 0.815 20 A HN 0.249 nan 8.150 nan 0.000 0.443 21 K N -0.228 120.105 120.400 -0.110 0.000 2.103 21 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 21 K C 1.394 178.010 176.600 0.026 0.000 1.048 21 K CA 1.522 57.842 56.287 0.055 0.000 0.930 21 K CB -0.106 32.430 32.500 0.060 0.000 0.716 21 K HN 0.604 nan 8.250 nan 0.000 0.444 22 E N -1.194 118.985 120.200 -0.034 0.000 2.502 22 E HA 0.002 4.351 4.350 -0.000 0.000 0.194 22 E C 0.882 177.457 176.600 -0.042 0.000 1.062 22 E CA 0.419 56.797 56.400 -0.038 0.000 0.867 22 E CB 0.619 30.278 29.700 -0.068 0.000 0.888 22 E HN 0.535 nan 8.360 nan 0.000 0.510 23 G N 1.410 110.189 108.800 -0.036 0.000 2.428 23 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.199 23 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.199 23 G C 0.306 175.181 174.900 -0.042 0.000 1.005 23 G CA -0.599 44.488 45.100 -0.021 0.000 0.671 23 G HN 0.036 nan 8.290 nan 0.000 0.485 24 K N 0.824 121.149 120.400 -0.125 0.000 2.436 24 K HA 0.526 4.846 4.320 -0.000 0.000 0.275 24 K C 0.273 176.943 176.600 0.117 0.000 0.999 24 K CA 0.335 56.518 56.287 -0.173 0.000 0.980 24 K CB 0.586 32.681 32.500 -0.675 0.000 0.919 24 K HN 0.221 nan 8.250 nan 0.000 0.484 25 R N 0.894 121.522 120.500 0.214 0.000 2.799 25 R HA 0.137 4.477 4.340 -0.000 0.000 0.270 25 R C -0.870 175.656 176.300 0.376 0.000 1.010 25 R CA -0.887 55.396 56.100 0.305 0.000 0.916 25 R CB 0.801 31.200 30.300 0.165 0.000 1.228 25 R HN 0.773 nan 8.270 nan 0.000 0.469 26 N N 0.501 119.342 118.700 0.234 0.000 2.667 26 N HA -0.229 4.511 4.740 -0.000 0.000 0.263 26 N C -1.539 174.127 175.510 0.259 0.000 1.038 26 N CA 1.129 54.284 53.050 0.176 0.000 0.749 26 N CB -0.794 37.780 38.487 0.146 0.000 0.892 26 N HN 0.419 nan 8.380 nan 0.000 0.546 27 F N -1.269 118.700 119.950 0.032 0.000 2.685 27 F HA 0.797 5.324 4.527 -0.000 0.000 0.315 27 F C -0.726 175.102 175.800 0.047 0.000 1.126 27 F CA -1.425 56.593 58.000 0.030 0.000 0.950 27 F CB 1.090 40.090 39.000 -0.001 0.000 1.360 27 F HN -0.092 nan 8.300 nan 0.000 0.469 28 I N 1.792 122.423 120.570 0.101 0.000 2.608 28 I HA 0.582 4.752 4.170 -0.000 0.000 0.295 28 I C -1.233 174.988 176.117 0.173 0.000 1.049 28 I CA -1.365 59.958 61.300 0.038 0.000 1.063 28 I CB 2.327 40.387 38.000 0.100 0.000 1.248 28 I HN 0.489 nan 8.210 nan 0.000 0.424 29 V N 6.148 126.145 119.914 0.138 0.000 2.350 29 V HA 0.374 4.494 4.120 -0.000 0.000 0.285 29 V C -0.509 175.700 176.094 0.191 0.000 1.014 29 V CA -0.554 61.872 62.300 0.210 0.000 0.831 29 V CB 1.586 33.549 31.823 0.235 0.000 1.000 29 V HN 0.391 nan 8.190 nan 0.000 0.433 30 L N 5.197 126.515 121.223 0.158 0.000 2.329 30 L HA 0.978 5.318 4.340 -0.000 0.000 0.279 30 L C -0.042 176.921 176.870 0.156 0.000 1.014 30 L CA -0.123 54.778 54.840 0.101 0.000 0.814 30 L CB 1.606 43.574 42.059 -0.150 0.000 1.257 30 L HN 0.692 nan 8.230 nan 0.000 0.424 31 A N 3.242 126.183 122.820 0.202 0.000 2.398 31 A HA 0.475 4.795 4.320 -0.000 0.000 0.301 31 A C 0.099 177.869 177.584 0.311 0.000 1.041 31 A CA -0.555 51.630 52.037 0.248 0.000 0.711 31 A CB 0.751 19.867 19.000 0.193 0.000 1.240 31 A HN 0.791 nan 8.150 nan 0.000 0.420 32 D N 0.987 121.565 120.400 0.296 0.000 2.218 32 D HA -0.047 4.592 4.640 -0.000 0.000 0.204 32 D C 0.496 177.003 176.300 0.344 0.000 0.976 32 D CA 1.844 56.015 54.000 0.285 0.000 0.853 32 D CB 0.158 41.089 40.800 0.218 0.000 0.939 32 D HN 0.756 nan 8.370 nan 0.000 0.481 33 K N -0.834 119.716 120.400 0.251 0.000 2.568 33 K HA 0.464 4.784 4.320 -0.000 0.000 0.273 33 K C -1.260 175.334 176.600 -0.009 0.000 0.951 33 K CA -0.892 55.471 56.287 0.128 0.000 0.854 33 K CB 1.774 34.329 32.500 0.091 0.000 1.424 33 K HN -0.282 nan 8.250 nan 0.000 0.427 34 Q N 1.002 120.704 119.800 -0.163 0.000 2.353 34 Q HA 0.347 4.687 4.340 -0.000 0.000 0.268 34 Q C -0.326 175.619 176.000 -0.093 0.000 1.045 34 Q CA -1.001 54.723 55.803 -0.131 0.000 0.811 34 Q CB 1.946 30.567 28.738 -0.196 0.000 1.305 34 Q HN 0.602 nan 8.270 nan 0.000 0.447 35 N N 0.942 119.607 118.700 -0.058 0.000 2.424 35 N HA -0.042 4.697 4.740 -0.000 0.000 0.178 35 N C -0.051 175.437 175.510 -0.037 0.000 1.060 35 N CA 0.574 53.601 53.050 -0.038 0.000 0.901 35 N CB 0.303 38.770 38.487 -0.032 0.000 0.979 35 N HN 0.447 nan 8.380 nan 0.000 0.451 36 N N 0.160 118.832 118.700 -0.047 0.000 2.636 36 N HA 0.130 4.870 4.740 -0.000 0.000 0.287 36 N C -0.665 174.817 175.510 -0.047 0.000 1.817 36 N CA -0.205 52.819 53.050 -0.043 0.000 0.842 36 N CB 0.215 38.682 38.487 -0.034 0.000 1.353 36 N HN -0.031 nan 8.380 nan 0.000 0.500 37 G N 1.086 109.855 108.800 -0.052 0.000 2.353 37 G HA2 0.157 4.117 3.960 -0.000 0.000 0.239 37 G HA3 0.157 4.117 3.960 -0.000 0.000 0.239 37 G C -0.271 174.636 174.900 0.012 0.000 1.295 37 G CA 0.063 45.153 45.100 -0.016 0.000 0.884 37 G HN 0.263 nan 8.290 nan 0.000 0.537 38 K N 1.225 121.618 120.400 -0.013 0.000 2.259 38 K HA 0.577 4.897 4.320 -0.000 0.000 0.252 38 K C 0.385 176.957 176.600 -0.047 0.000 0.936 38 K CA -0.604 55.668 56.287 -0.026 0.000 0.810 38 K CB 2.399 34.858 32.500 -0.068 0.000 1.143 38 K HN 0.575 nan 8.250 nan 0.000 0.427 39 G N 1.199 110.000 108.800 0.003 0.000 2.820 39 G HA2 0.397 4.357 3.960 -0.000 0.000 0.291 39 G HA3 0.397 4.357 3.960 -0.000 0.000 0.291 39 G C -0.699 174.166 174.900 -0.058 0.000 1.323 39 G CA -0.816 44.278 45.100 -0.012 0.000 1.055 39 G HN 0.442 nan 8.290 nan 0.000 0.520 40 R N -1.231 119.242 120.500 -0.044 0.000 2.590 40 R HA 0.107 4.447 4.340 -0.000 0.000 0.274 40 R C -0.536 175.807 176.300 0.072 0.000 1.061 40 R CA 0.116 56.177 56.100 -0.065 0.000 1.081 40 R CB 0.237 30.555 30.300 0.031 0.000 0.984 40 R HN 0.615 nan 8.270 nan 0.000 0.448 41 W N 2.049 123.336 121.300 -0.021 0.000 6.905 41 W HA -0.222 4.438 4.660 -0.000 0.000 0.419 41 W C 1.194 177.710 176.519 -0.006 0.000 1.653 41 W CA 0.964 58.304 57.345 -0.009 0.000 1.131 41 W CB -1.623 27.837 29.460 0.001 0.000 2.876 41 W HN 1.093 nan 8.180 nan 0.000 1.563 42 G N -0.900 107.962 108.800 0.103 0.000 2.179 42 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.260 42 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.260 42 G C 0.701 175.632 174.900 0.050 0.000 0.977 42 G CA 0.051 45.197 45.100 0.077 0.000 0.641 42 G HN 0.435 nan 8.290 nan 0.000 0.533 43 R N -0.258 120.278 120.500 0.060 0.000 2.539 43 R HA 0.498 4.838 4.340 -0.000 0.000 0.275 43 R C 0.411 176.713 176.300 0.003 0.000 1.077 43 R CA -0.411 55.717 56.100 0.045 0.000 1.097 43 R CB 1.279 31.637 30.300 0.097 0.000 1.018 43 R HN 0.081 nan 8.270 nan 0.000 0.483 44 V N 2.906 122.777 119.914 -0.072 0.000 2.644 44 V HA 0.190 4.309 4.120 -0.000 0.000 0.295 44 V C -0.315 175.673 176.094 -0.177 0.000 1.053 44 V CA -0.482 61.714 62.300 -0.174 0.000 0.987 44 V CB 1.450 33.065 31.823 -0.347 0.000 1.006 44 V HN 0.696 nan 8.190 nan 0.000 0.472 45 W N 5.199 126.297 121.300 -0.337 0.000 2.391 45 W HA 0.419 5.079 4.660 -0.000 0.000 0.312 45 W C -1.337 175.016 176.519 -0.277 0.000 1.003 45 W CA -0.982 56.206 57.345 -0.261 0.000 1.375 45 W CB 1.122 30.493 29.460 -0.148 0.000 1.253 45 W HN 0.531 nan 8.180 nan 0.000 0.416 46 Y N 3.119 123.167 120.300 -0.420 0.000 2.729 46 Y HA -0.025 4.525 4.550 -0.000 0.000 0.331 46 Y C 0.996 176.676 175.900 -0.368 0.000 1.208 46 Y CA 1.008 58.912 58.100 -0.328 0.000 1.521 46 Y CB 0.442 38.726 38.460 -0.293 0.000 1.233 46 Y HN 0.141 nan 8.280 nan 0.000 0.539 47 S N 3.403 119.020 115.700 -0.138 0.000 2.143 47 S HA 0.184 4.654 4.470 -0.000 0.000 0.188 47 S C -0.682 173.823 174.600 -0.159 0.000 1.431 47 S CA -0.903 57.030 58.200 -0.446 0.000 1.253 47 S CB -0.176 62.514 63.200 -0.849 0.000 1.137 47 S HN 0.528 nan 8.310 nan 0.000 0.457 48 D N 2.202 122.649 120.400 0.077 0.000 2.329 48 D HA 0.060 4.700 4.640 -0.000 0.000 0.246 48 D C 0.573 177.004 176.300 0.219 0.000 1.111 48 D CA -0.272 53.790 54.000 0.104 0.000 0.941 48 D CB 0.563 41.395 40.800 0.053 0.000 1.169 48 D HN 0.306 nan 8.370 nan 0.000 0.441 49 E N 0.123 120.414 120.200 0.150 0.000 2.534 49 E HA -0.008 4.341 4.350 -0.000 0.000 0.264 49 E C 0.803 177.478 176.600 0.125 0.000 0.981 49 E CA 0.999 57.490 56.400 0.151 0.000 0.948 49 E CB 0.483 30.235 29.700 0.086 0.000 0.934 49 E HN 0.726 nan 8.360 nan 0.000 0.459 50 G N 2.729 111.588 108.800 0.098 0.000 2.284 50 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 50 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 50 G C 0.523 175.400 174.900 -0.039 0.000 1.009 50 G CA 0.147 45.265 45.100 0.029 0.000 0.625 50 G HN 0.873 nan 8.290 nan 0.000 0.501 51 G N -0.387 108.379 108.800 -0.055 0.000 2.528 51 G HA2 0.646 4.606 3.960 -0.000 0.000 0.289 51 G HA3 0.646 4.606 3.960 -0.000 0.000 0.289 51 G C -0.614 173.788 174.900 -0.831 0.000 1.192 51 G CA -0.230 44.627 45.100 -0.405 0.000 0.921 51 G HN 0.971 nan 8.290 nan 0.000 0.512 52 L N 0.693 121.449 121.223 -0.779 0.000 2.276 52 L HA 0.597 4.937 4.340 -0.000 0.000 0.286 52 L C -1.560 175.004 176.870 -0.509 0.000 1.024 52 L CA -1.107 53.437 54.840 -0.494 0.000 0.826 52 L CB 0.535 42.481 42.059 -0.189 0.000 1.211 52 L HN 0.416 nan 8.230 nan 0.000 0.422 53 Y N 6.757 127.163 120.300 0.176 0.000 2.332 53 Y HA 0.646 5.196 4.550 -0.000 0.000 0.326 53 Y C -0.508 175.498 175.900 0.177 0.000 0.978 53 Y CA -1.225 56.946 58.100 0.118 0.000 1.205 53 Y CB 0.953 39.477 38.460 0.107 0.000 1.131 53 Y HN 0.503 nan 8.280 nan 0.000 0.462 54 F N -1.157 118.778 119.950 -0.026 0.000 2.686 54 F HA 0.910 5.436 4.527 -0.000 0.000 0.311 54 F C -1.051 174.680 175.800 -0.115 0.000 1.128 54 F CA -1.608 56.352 58.000 -0.067 0.000 0.946 54 F CB 1.605 40.536 39.000 -0.115 0.000 1.336 54 F HN 0.129 nan 8.300 nan 0.000 0.457 55 S N 2.589 118.258 115.700 -0.051 0.000 2.594 55 S HA 0.637 5.107 4.470 -0.000 0.000 0.296 55 S C -0.847 173.675 174.600 -0.129 0.000 1.124 55 S CA -0.693 57.391 58.200 -0.194 0.000 1.011 55 S CB 1.452 64.563 63.200 -0.148 0.000 1.016 55 S HN 0.646 nan 8.310 nan 0.000 0.485 56 M N 2.954 122.456 119.600 -0.165 0.000 2.238 56 M HA 0.439 4.919 4.480 -0.000 0.000 0.350 56 M C -1.023 175.128 176.300 -0.248 0.000 1.138 56 M CA -0.658 54.556 55.300 -0.143 0.000 1.040 56 M CB 1.485 34.065 32.600 -0.033 0.000 1.639 56 M HN 0.302 nan 8.290 nan 0.000 0.451 57 V N 5.733 125.394 119.914 -0.421 0.000 2.370 57 V HA 0.525 4.645 4.120 -0.000 0.000 0.283 57 V C -0.271 175.734 176.094 -0.148 0.000 1.023 57 V CA -0.528 61.537 62.300 -0.392 0.000 0.857 57 V CB 1.410 32.733 31.823 -0.833 0.000 0.985 57 V HN 0.731 nan 8.190 nan 0.000 0.443 58 L N 2.883 124.109 121.223 0.006 0.000 2.341 58 L HA 0.566 4.906 4.340 -0.000 0.000 0.267 58 L C -0.356 176.600 176.870 0.143 0.000 1.009 58 L CA -0.911 53.986 54.840 0.095 0.000 0.819 58 L CB 2.266 44.410 42.059 0.141 0.000 1.323 58 L HN 0.581 nan 8.230 nan 0.000 0.425 59 D N 0.362 120.846 120.400 0.141 0.000 2.401 59 D HA -0.037 4.603 4.640 -0.000 0.000 0.254 59 D C 1.153 177.524 176.300 0.119 0.000 1.192 59 D CA 0.399 54.483 54.000 0.141 0.000 0.885 59 D CB 1.397 42.265 40.800 0.113 0.000 1.147 59 D HN 0.498 nan 8.370 nan 0.000 0.478 60 S N 3.525 119.287 115.700 0.102 0.000 2.423 60 S HA -0.202 4.268 4.470 -0.000 0.000 0.238 60 S C 1.192 175.815 174.600 0.038 0.000 1.028 60 S CA 1.207 59.437 58.200 0.050 0.000 1.000 60 S CB -0.121 63.073 63.200 -0.009 0.000 0.797 60 S HN 0.571 nan 8.310 nan 0.000 0.487 61 K N 0.597 121.024 120.400 0.044 0.000 2.498 61 K HA 0.269 4.589 4.320 -0.000 0.000 0.207 61 K C 1.335 177.969 176.600 0.057 0.000 1.033 61 K CA -0.167 56.137 56.287 0.029 0.000 1.138 61 K CB 0.153 32.663 32.500 0.016 0.000 0.860 61 K HN 0.376 nan 8.250 nan 0.000 0.490 62 L N -0.003 121.277 121.223 0.094 0.000 2.072 62 L HA -0.018 4.322 4.340 -0.000 0.000 0.205 62 L C 0.030 177.025 176.870 0.208 0.000 1.079 62 L CA 1.363 56.279 54.840 0.127 0.000 0.752 62 L CB 0.242 42.381 42.059 0.134 0.000 0.906 62 L HN 0.144 nan 8.230 nan 0.000 0.436 63 Y N -1.515 118.791 120.300 0.010 0.000 2.779 63 Y HA 0.224 4.774 4.550 -0.000 0.000 0.340 63 Y C -0.630 175.263 175.900 -0.012 0.000 1.252 63 Y CA -1.683 56.412 58.100 -0.009 0.000 1.072 63 Y CB 0.571 39.022 38.460 -0.016 0.000 1.343 63 Y HN -0.137 nan 8.280 nan 0.000 0.450 64 N N 3.640 122.036 118.700 -0.508 0.000 2.414 64 N HA 0.058 4.798 4.740 -0.000 0.000 0.268 64 N C -2.127 173.355 175.510 -0.048 0.000 1.286 64 N CA -0.730 52.135 53.050 -0.309 0.000 0.896 64 N CB 1.299 39.497 38.487 -0.482 0.000 1.093 64 N HN 0.367 nan 8.380 nan 0.000 0.480 65 P HA -0.128 nan 4.420 nan 0.000 0.216 65 P C 0.845 178.177 177.300 0.054 0.000 1.150 65 P CA 1.561 64.687 63.100 0.043 0.000 0.837 65 P CB 0.302 32.011 31.700 0.014 0.000 0.786 66 K N -0.755 119.651 120.400 0.010 0.000 2.147 66 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 66 K C 1.823 178.500 176.600 0.129 0.000 1.049 66 K CA 1.071 57.392 56.287 0.056 0.000 0.936 66 K CB -0.550 31.959 32.500 0.015 0.000 0.722 66 K HN 0.060 nan 8.250 nan 0.000 0.446 67 V N 1.536 121.476 119.914 0.043 0.000 2.407 67 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 67 V C 2.155 178.396 176.094 0.246 0.000 1.041 67 V CA 1.098 63.495 62.300 0.162 0.000 1.040 67 V CB -0.309 31.611 31.823 0.161 0.000 0.671 67 V HN 0.233 nan 8.190 nan 0.000 0.455 68 I N 1.134 121.850 120.570 0.243 0.000 2.208 68 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 68 I C 2.317 178.570 176.117 0.226 0.000 1.097 68 I CA 1.541 63.007 61.300 0.275 0.000 1.363 68 I CB -1.512 36.654 38.000 0.277 0.000 1.051 68 I HN 0.390 nan 8.210 nan 0.000 0.413 69 N N 0.910 119.707 118.700 0.163 0.000 2.192 69 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 69 N C 1.917 177.505 175.510 0.130 0.000 1.013 69 N CA 1.160 54.278 53.050 0.114 0.000 0.863 69 N CB -0.268 38.266 38.487 0.078 0.000 0.990 69 N HN 0.407 nan 8.380 nan 0.000 0.430 70 L N -0.444 120.878 121.223 0.165 0.000 2.307 70 L HA 0.044 4.384 4.340 -0.000 0.000 0.211 70 L C 2.035 179.032 176.870 0.212 0.000 1.099 70 L CA 0.093 55.037 54.840 0.174 0.000 0.816 70 L CB -0.174 41.956 42.059 0.119 0.000 0.952 70 L HN 0.078 nan 8.230 nan 0.000 0.455 71 L N -0.150 121.193 121.223 0.199 0.000 2.056 71 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 71 L C 2.388 179.403 176.870 0.243 0.000 1.078 71 L CA 1.620 56.562 54.840 0.170 0.000 0.749 71 L CB -0.376 41.806 42.059 0.204 0.000 0.901 71 L HN -0.092 nan 8.230 nan 0.000 0.433 72 V N 1.417 121.492 119.914 0.268 0.000 2.231 72 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 72 V C -0.128 176.107 176.094 0.236 0.000 1.054 72 V CA 2.483 64.928 62.300 0.243 0.000 1.015 72 V CB -2.244 29.641 31.823 0.103 0.000 0.638 72 V HN 0.408 nan 8.190 nan 0.000 0.444 73 P HA -0.168 nan 4.420 nan 0.000 0.216 73 P C 1.878 179.237 177.300 0.097 0.000 1.150 73 P CA 1.703 64.873 63.100 0.117 0.000 0.837 73 P CB -0.047 31.740 31.700 0.145 0.000 0.786 74 I N -0.184 120.468 120.570 0.137 0.000 2.163 74 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 74 I C 2.675 178.846 176.117 0.089 0.000 1.085 74 I CA 1.556 62.914 61.300 0.097 0.000 1.347 74 I CB -0.753 37.300 38.000 0.088 0.000 1.044 74 I HN 0.045 nan 8.210 nan 0.000 0.408 75 C N 0.571 119.982 119.300 0.184 0.000 2.429 75 C HA -0.133 4.327 4.460 -0.000 0.000 0.277 75 C C 2.690 177.860 174.990 0.300 0.000 1.262 75 C CA 0.449 59.623 59.018 0.261 0.000 1.733 75 C CB -0.863 27.016 27.740 0.231 0.000 2.010 75 C HN 0.435 nan 8.230 nan 0.000 0.483 76 I N 0.632 121.396 120.570 0.323 0.000 2.179 76 I HA -0.203 3.966 4.170 -0.000 0.000 0.242 76 I C 2.446 178.616 176.117 0.088 0.000 1.088 76 I CA 1.367 62.802 61.300 0.224 0.000 1.357 76 I CB -0.446 37.607 38.000 0.090 0.000 1.051 76 I HN 0.241 nan 8.210 nan 0.000 0.409 77 I N 0.980 121.529 120.570 -0.035 0.000 2.099 77 I HA -0.293 3.877 4.170 -0.000 0.000 0.239 77 I C 2.510 178.549 176.117 -0.130 0.000 1.066 77 I CA 1.896 63.078 61.300 -0.196 0.000 1.324 77 I CB -1.272 36.365 38.000 -0.606 0.000 1.037 77 I HN 0.355 nan 8.210 nan 0.000 0.401 78 E N 0.196 120.349 120.200 -0.079 0.000 2.204 78 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 78 E C 2.310 178.948 176.600 0.063 0.000 0.990 78 E CA 0.945 57.358 56.400 0.022 0.000 0.821 78 E CB -0.029 29.747 29.700 0.127 0.000 0.750 78 E HN 0.314 nan 8.360 nan 0.000 0.477 79 V N 1.268 121.251 119.914 0.115 0.000 2.407 79 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 79 V C 2.171 178.377 176.094 0.187 0.000 1.041 79 V CA 1.138 63.532 62.300 0.156 0.000 1.040 79 V CB -0.245 31.727 31.823 0.249 0.000 0.671 79 V HN 0.265 nan 8.190 nan 0.000 0.455 80 L N -0.496 120.838 121.223 0.185 0.000 2.275 80 L HA -0.145 4.194 4.340 -0.000 0.000 0.215 80 L C 2.449 179.414 176.870 0.158 0.000 1.119 80 L CA 1.271 56.256 54.840 0.242 0.000 0.790 80 L CB -0.626 41.515 42.059 0.136 0.000 0.919 80 L HN 0.305 nan 8.230 nan 0.000 0.443 81 K N 0.482 120.917 120.400 0.059 0.000 2.152 81 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 81 K C 1.616 178.202 176.600 -0.023 0.000 1.048 81 K CA 1.599 57.899 56.287 0.022 0.000 0.933 81 K CB -0.144 32.362 32.500 0.009 0.000 0.721 81 K HN 0.326 nan 8.250 nan 0.000 0.447 82 N N -0.695 117.935 118.700 -0.116 0.000 2.453 82 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 82 N C 0.658 175.921 175.510 -0.411 0.000 1.041 82 N CA 0.993 53.859 53.050 -0.307 0.000 0.900 82 N CB 0.097 38.287 38.487 -0.494 0.000 0.961 82 N HN 0.276 nan 8.380 nan 0.000 0.443 83 Y N -0.970 119.341 120.300 0.017 0.000 2.535 83 Y HA 0.282 4.832 4.550 -0.000 0.000 0.264 83 Y C 0.602 176.511 175.900 0.014 0.000 1.087 83 Y CA -0.536 57.572 58.100 0.014 0.000 1.285 83 Y CB 0.395 38.862 38.460 0.013 0.000 1.200 83 Y HN -0.147 nan 8.280 nan 0.000 0.514 84 V N -1.180 118.824 119.914 0.149 0.000 2.555 84 V HA 0.396 4.516 4.120 -0.000 0.000 0.302 84 V C 0.260 176.389 176.094 0.058 0.000 1.038 84 V CA -0.683 61.674 62.300 0.096 0.000 0.887 84 V CB 1.960 33.837 31.823 0.091 0.000 0.991 84 V HN 0.300 nan 8.190 nan 0.000 0.434 85 D N 2.525 122.953 120.400 0.045 0.000 2.305 85 D HA 0.012 4.652 4.640 -0.000 0.000 0.206 85 D C 0.543 176.864 176.300 0.035 0.000 0.974 85 D CA 0.162 54.182 54.000 0.034 0.000 0.871 85 D CB 0.348 41.164 40.800 0.026 0.000 0.947 85 D HN 0.680 nan 8.370 nan 0.000 0.516 86 K N 1.010 121.432 120.400 0.036 0.000 2.219 86 K HA 0.131 4.450 4.320 -0.000 0.000 0.258 86 K C 0.288 176.918 176.600 0.050 0.000 1.008 86 K CA -0.406 55.900 56.287 0.033 0.000 0.928 86 K CB 1.061 33.575 32.500 0.024 0.000 0.983 86 K HN 0.004 nan 8.250 nan 0.000 0.484 87 E N 1.736 121.968 120.200 0.054 0.000 2.417 87 E HA 0.010 4.360 4.350 -0.000 0.000 0.261 87 E C -0.883 175.796 176.600 0.133 0.000 1.000 87 E CA 0.002 56.460 56.400 0.096 0.000 0.919 87 E CB 0.408 30.172 29.700 0.106 0.000 0.955 87 E HN 0.248 nan 8.360 nan 0.000 0.455 88 L N 3.191 124.485 121.223 0.118 0.000 2.334 88 L HA 0.725 5.065 4.340 -0.000 0.000 0.273 88 L C 0.434 177.356 176.870 0.087 0.000 1.013 88 L CA -0.622 54.271 54.840 0.089 0.000 0.816 88 L CB 2.018 44.083 42.059 0.009 0.000 1.278 88 L HN 0.645 nan 8.230 nan 0.000 0.431 89 G N 1.955 110.782 108.800 0.045 0.000 2.682 89 G HA2 0.680 4.640 3.960 -0.000 0.000 0.290 89 G HA3 0.680 4.640 3.960 -0.000 0.000 0.290 89 G C -1.780 173.066 174.900 -0.091 0.000 1.425 89 G CA -0.639 44.446 45.100 -0.024 0.000 0.807 89 G HN 0.351 nan 8.290 nan 0.000 0.482 90 L N 0.765 121.906 121.223 -0.136 0.000 2.325 90 L HA 0.536 4.876 4.340 -0.000 0.000 0.281 90 L C 0.014 176.809 176.870 -0.124 0.000 1.004 90 L CA -0.781 53.967 54.840 -0.153 0.000 0.823 90 L CB 2.091 43.971 42.059 -0.297 0.000 1.236 90 L HN 0.455 nan 8.230 nan 0.000 0.415 91 K N 3.542 123.907 120.400 -0.058 0.000 2.240 91 K HA 0.317 4.637 4.320 -0.000 0.000 0.271 91 K C -0.562 176.096 176.600 0.096 0.000 1.018 91 K CA -0.674 55.609 56.287 -0.007 0.000 0.874 91 K CB 1.065 33.545 32.500 -0.034 0.000 1.098 91 K HN 0.330 nan 8.250 nan 0.000 0.458 92 F N 6.818 126.785 119.950 0.028 0.000 2.623 92 F HA 0.059 4.586 4.527 -0.000 0.000 0.383 92 F C -1.830 173.997 175.800 0.045 0.000 1.077 92 F CA -1.170 56.878 58.000 0.080 0.000 1.268 92 F CB 0.866 39.907 39.000 0.069 0.000 1.053 92 F HN 0.646 nan 8.300 nan 0.000 0.571 93 P HA -0.016 nan 4.420 nan 0.000 0.212 93 P C -0.233 176.955 177.300 -0.186 0.000 1.179 93 P CA 1.495 64.051 63.100 -0.907 0.000 0.898 93 P CB 0.286 31.513 31.700 -0.788 0.000 0.775 94 N N -1.219 117.406 118.700 -0.125 0.000 2.451 94 N HA 0.099 4.839 4.740 -0.000 0.000 0.271 94 N C -0.978 174.511 175.510 -0.035 0.000 1.410 94 N CA -0.205 52.829 53.050 -0.027 0.000 0.884 94 N CB 0.400 38.859 38.487 -0.047 0.000 1.332 94 N HN 0.009 nan 8.380 nan 0.000 0.498 95 D N 1.414 121.802 120.400 -0.020 0.000 2.390 95 D HA 0.095 4.734 4.640 -0.000 0.000 0.249 95 D C 0.270 176.573 176.300 0.005 0.000 1.144 95 D CA 0.250 54.255 54.000 0.008 0.000 0.880 95 D CB 1.313 42.135 40.800 0.037 0.000 1.182 95 D HN 0.106 nan 8.370 nan 0.000 0.451 96 I N 3.592 124.174 120.570 0.020 0.000 2.312 96 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 96 I C 0.353 176.500 176.117 0.049 0.000 1.031 96 I CA -0.286 61.022 61.300 0.014 0.000 1.293 96 I CB 0.198 38.205 38.000 0.013 0.000 1.403 96 I HN 0.128 nan 8.210 nan 0.000 0.484 97 M N 6.556 126.179 119.600 0.039 0.000 2.664 97 M HA 0.546 5.026 4.480 -0.000 0.000 0.314 97 M C -0.481 175.913 176.300 0.156 0.000 1.200 97 M CA -1.025 54.336 55.300 0.101 0.000 0.916 97 M CB 2.504 35.142 32.600 0.064 0.000 1.717 97 M HN 0.264 nan 8.290 nan 0.000 0.470 98 V N 1.799 121.840 119.914 0.211 0.000 2.709 98 V HA 0.449 4.569 4.120 -0.000 0.000 0.308 98 V C -0.766 175.427 176.094 0.166 0.000 1.062 98 V CA -0.838 61.568 62.300 0.176 0.000 0.901 98 V CB 2.284 34.164 31.823 0.095 0.000 1.003 98 V HN 0.887 nan 8.190 nan 0.000 0.425 99 K N 4.718 125.148 120.400 0.049 0.000 2.297 99 K HA 0.632 4.952 4.320 -0.000 0.000 0.286 99 K C -1.408 175.094 176.600 -0.164 0.000 1.053 99 K CA -0.321 55.787 56.287 -0.299 0.000 0.940 99 K CB 1.210 33.457 32.500 -0.421 0.000 1.019 99 K HN 0.577 nan 8.250 nan 0.000 0.475 100 V N 5.168 124.978 119.914 -0.173 0.000 2.447 100 V HA 0.165 4.285 4.120 -0.000 0.000 0.292 100 V C -0.356 175.678 176.094 -0.100 0.000 1.021 100 V CA -0.973 61.272 62.300 -0.092 0.000 0.850 100 V CB 1.095 32.892 31.823 -0.042 0.000 1.005 100 V HN 1.094 nan 8.190 nan 0.000 0.426 101 N N 4.143 122.794 118.700 -0.082 0.000 2.714 101 N HA -0.216 4.523 4.740 -0.000 0.000 0.253 101 N C 0.443 175.902 175.510 -0.085 0.000 1.024 101 N CA 0.769 53.779 53.050 -0.066 0.000 0.726 101 N CB -0.480 37.982 38.487 -0.042 0.000 0.908 101 N HN 1.002 nan 8.380 nan 0.000 0.542 102 D N -1.235 119.091 120.400 -0.124 0.000 3.059 102 D HA -0.199 4.441 4.640 -0.000 0.000 0.220 102 D C -0.845 175.362 176.300 -0.156 0.000 1.169 102 D CA 1.272 55.195 54.000 -0.130 0.000 0.902 102 D CB -0.834 39.928 40.800 -0.062 0.000 1.116 102 D HN 0.610 nan 8.370 nan 0.000 0.417 103 N N -0.851 117.724 118.700 -0.207 0.000 2.225 103 N HA 0.427 5.167 4.740 -0.000 0.000 0.298 103 N C -1.517 173.844 175.510 -0.247 0.000 1.076 103 N CA -0.391 52.569 53.050 -0.149 0.000 0.792 103 N CB 0.923 39.378 38.487 -0.054 0.000 1.498 103 N HN -0.048 nan 8.380 nan 0.000 0.474 104 Y N 0.932 121.248 120.300 0.026 0.000 2.330 104 Y HA 0.472 5.021 4.550 -0.000 0.000 0.336 104 Y C 0.235 176.154 175.900 0.033 0.000 1.036 104 Y CA -0.218 57.899 58.100 0.029 0.000 1.125 104 Y CB 1.340 39.818 38.460 0.031 0.000 1.194 104 Y HN 0.131 nan 8.280 nan 0.000 0.469 105 K N 2.319 122.830 120.400 0.186 0.000 2.375 105 K HA 0.353 4.673 4.320 -0.000 0.000 0.249 105 K C -0.993 175.685 176.600 0.131 0.000 0.942 105 K CA -1.296 55.066 56.287 0.125 0.000 0.806 105 K CB 2.481 35.025 32.500 0.073 0.000 1.227 105 K HN 0.445 nan 8.250 nan 0.000 0.430 106 K N 3.095 123.565 120.400 0.116 0.000 2.312 106 K HA 0.152 4.472 4.320 -0.000 0.000 0.287 106 K C 0.380 177.056 176.600 0.127 0.000 1.062 106 K CA -0.023 56.341 56.287 0.128 0.000 0.934 106 K CB 0.478 33.068 32.500 0.150 0.000 1.027 106 K HN 0.548 nan 8.250 nan 0.000 0.478 107 L N 2.713 124.015 121.223 0.131 0.000 2.463 107 L HA 0.261 4.601 4.340 -0.000 0.000 0.219 107 L C 0.963 177.950 176.870 0.195 0.000 1.088 107 L CA 0.230 55.144 54.840 0.124 0.000 0.849 107 L CB 0.593 42.704 42.059 0.087 0.000 1.012 107 L HN 0.881 nan 8.230 nan 0.000 0.468 108 G N -1.479 107.464 108.800 0.238 0.000 2.495 108 G HA2 0.524 4.484 3.960 -0.000 0.000 0.294 108 G HA3 0.524 4.484 3.960 -0.000 0.000 0.294 108 G C -1.589 173.384 174.900 0.123 0.000 1.397 108 G CA 0.038 45.307 45.100 0.282 0.000 0.790 108 G HN 0.025 nan 8.290 nan 0.000 0.486 109 G N -1.361 107.319 108.800 -0.200 0.000 2.684 109 G HA2 0.682 4.642 3.960 -0.000 0.000 0.290 109 G HA3 0.682 4.642 3.960 -0.000 0.000 0.290 109 G C -1.609 173.029 174.900 -0.436 0.000 1.425 109 G CA -0.695 44.214 45.100 -0.319 0.000 0.822 109 G HN 0.746 nan 8.290 nan 0.000 0.482 110 I N 0.248 120.619 120.570 -0.332 0.000 2.533 110 I HA 0.424 4.594 4.170 -0.000 0.000 0.290 110 I C -1.329 174.615 176.117 -0.289 0.000 1.056 110 I CA -0.832 60.272 61.300 -0.326 0.000 1.057 110 I CB 2.290 40.154 38.000 -0.225 0.000 1.240 110 I HN 0.320 nan 8.210 nan 0.000 0.423 111 L N 6.043 127.079 121.223 -0.312 0.000 2.343 111 L HA 0.621 4.961 4.340 -0.000 0.000 0.278 111 L C -0.707 176.030 176.870 -0.222 0.000 0.996 111 L CA 0.312 54.995 54.840 -0.260 0.000 0.831 111 L CB 1.696 43.587 42.059 -0.280 0.000 1.232 111 L HN 0.530 nan 8.230 nan 0.000 0.413 112 T N 4.234 118.681 114.554 -0.178 0.000 2.856 112 T HA 0.516 4.866 4.350 -0.000 0.000 0.283 112 T C -1.084 173.545 174.700 -0.118 0.000 1.008 112 T CA -0.474 61.544 62.100 -0.136 0.000 0.997 112 T CB 1.647 70.456 68.868 -0.099 0.000 0.992 112 T HN 0.635 nan 8.240 nan 0.000 0.454 113 E N 2.473 122.623 120.200 -0.084 0.000 2.224 113 E HA 0.564 4.914 4.350 -0.000 0.000 0.265 113 E C -1.723 174.861 176.600 -0.026 0.000 0.878 113 E CA -0.845 55.517 56.400 -0.064 0.000 0.759 113 E CB 1.310 30.980 29.700 -0.050 0.000 1.164 113 E HN 0.350 nan 8.360 nan 0.000 0.414 114 L N 4.127 125.322 121.223 -0.047 0.000 2.341 114 L HA 0.596 4.935 4.340 -0.000 0.000 0.278 114 L C -0.603 176.191 176.870 -0.126 0.000 1.005 114 L CA -0.025 54.779 54.840 -0.060 0.000 0.818 114 L CB 1.789 43.821 42.059 -0.045 0.000 1.259 114 L HN 0.725 nan 8.230 nan 0.000 0.418 115 T N -0.624 113.783 114.554 -0.245 0.000 2.883 115 T HA 0.429 4.779 4.350 -0.000 0.000 0.284 115 T C 0.499 175.017 174.700 -0.304 0.000 1.041 115 T CA -0.383 61.499 62.100 -0.363 0.000 1.007 115 T CB 1.103 69.504 68.868 -0.779 0.000 1.220 115 T HN 0.537 nan 8.240 nan 0.000 0.552 116 D N 0.204 120.450 120.400 -0.257 0.000 2.123 116 D HA -0.066 4.574 4.640 -0.000 0.000 0.196 116 D C 1.256 177.469 176.300 -0.146 0.000 0.992 116 D CA 1.451 55.355 54.000 -0.161 0.000 0.833 116 D CB 0.037 40.768 40.800 -0.115 0.000 0.954 116 D HN 0.594 nan 8.370 nan 0.000 0.455 117 D N -1.782 118.493 120.400 -0.208 0.000 2.389 117 D HA 0.063 4.703 4.640 -0.000 0.000 0.206 117 D C -0.170 176.148 176.300 0.030 0.000 1.055 117 D CA 0.168 54.129 54.000 -0.065 0.000 0.856 117 D CB 0.767 41.581 40.800 0.025 0.000 0.957 117 D HN 0.346 nan 8.370 nan 0.000 0.509 118 Y N -0.263 120.047 120.300 0.017 0.000 2.609 118 Y HA 0.525 5.075 4.550 -0.000 0.000 0.336 118 Y C -1.139 174.762 175.900 0.000 0.000 1.129 118 Y CA -1.803 56.308 58.100 0.018 0.000 1.040 118 Y CB 0.707 39.184 38.460 0.029 0.000 1.310 118 Y HN -0.261 nan 8.280 nan 0.000 0.460 119 M N 2.561 122.319 119.600 0.263 0.000 2.464 119 M HA 0.783 5.263 4.480 -0.000 0.000 0.308 119 M C -2.112 174.264 176.300 0.126 0.000 1.127 119 M CA -0.787 54.605 55.300 0.152 0.000 0.913 119 M CB 2.763 35.404 32.600 0.070 0.000 1.689 119 M HN 0.677 nan 8.290 nan 0.000 0.445 120 I N 4.263 124.874 120.570 0.068 0.000 2.362 120 I HA 0.438 4.608 4.170 -0.000 0.000 0.289 120 I C -0.974 175.086 176.117 -0.094 0.000 0.994 120 I CA -0.648 60.628 61.300 -0.039 0.000 1.158 120 I CB 1.721 39.701 38.000 -0.033 0.000 1.315 120 I HN 0.723 nan 8.210 nan 0.000 0.451 121 I N 5.871 126.354 120.570 -0.145 0.000 2.359 121 I HA 0.351 4.521 4.170 -0.000 0.000 0.284 121 I C 0.652 176.581 176.117 -0.314 0.000 1.018 121 I CA -0.336 60.845 61.300 -0.197 0.000 1.173 121 I CB 1.423 39.318 38.000 -0.176 0.000 1.326 121 I HN 0.606 nan 8.210 nan 0.000 0.462 122 G N 7.494 116.096 108.800 -0.330 0.000 2.325 122 G HA2 0.698 4.658 3.960 -0.000 0.000 0.298 122 G HA3 0.698 4.658 3.960 -0.000 0.000 0.298 122 G C -0.586 173.978 174.900 -0.559 0.000 1.134 122 G CA -0.319 44.528 45.100 -0.422 0.000 0.876 122 G HN 0.510 nan 8.290 nan 0.000 0.452 123 I N 1.924 122.009 120.570 -0.808 0.000 2.436 123 I HA 0.508 4.677 4.170 -0.000 0.000 0.289 123 I C 0.454 176.192 176.117 -0.632 0.000 1.010 123 I CA -0.746 60.051 61.300 -0.839 0.000 1.098 123 I CB 2.491 39.751 38.000 -1.233 0.000 1.266 123 I HN 0.539 nan 8.210 nan 0.000 0.434 124 G N 7.258 115.762 108.800 -0.494 0.000 2.557 124 G HA2 0.785 4.745 3.960 -0.000 0.000 0.310 124 G HA3 0.785 4.745 3.960 -0.000 0.000 0.310 124 G C -0.990 173.925 174.900 0.026 0.000 1.328 124 G CA -0.331 44.656 45.100 -0.189 0.000 0.945 124 G HN 0.461 nan 8.290 nan 0.000 0.494 125 I N 1.971 122.592 120.570 0.084 0.000 2.466 125 I HA 0.227 4.397 4.170 -0.000 0.000 0.289 125 I C -0.838 175.326 176.117 0.078 0.000 1.026 125 I CA -1.166 60.187 61.300 0.088 0.000 1.078 125 I CB 2.346 40.340 38.000 -0.010 0.000 1.249 125 I HN 0.277 nan 8.210 nan 0.000 0.429 126 N N 5.440 124.220 118.700 0.133 0.000 2.399 126 N HA 0.155 4.895 4.740 -0.000 0.000 0.259 126 N C 0.507 176.015 175.510 -0.004 0.000 1.160 126 N CA -0.015 53.076 53.050 0.068 0.000 0.946 126 N CB 1.785 40.312 38.487 0.066 0.000 1.156 126 N HN 0.353 nan 8.380 nan 0.000 0.489 127 V N 2.342 122.225 119.914 -0.053 0.000 2.785 127 V HA 0.066 4.186 4.120 -0.000 0.000 0.226 127 V C 1.294 177.354 176.094 -0.057 0.000 1.127 127 V CA 0.640 62.893 62.300 -0.079 0.000 1.193 127 V CB -0.005 31.742 31.823 -0.126 0.000 0.926 127 V HN 0.561 nan 8.190 nan 0.000 0.507 128 N N 0.983 119.653 118.700 -0.051 0.000 2.184 128 N HA 0.085 4.824 4.740 -0.000 0.000 0.206 128 N C 0.015 175.521 175.510 -0.008 0.000 1.151 128 N CA -0.091 52.941 53.050 -0.029 0.000 0.878 128 N CB -0.023 38.447 38.487 -0.029 0.000 1.014 128 N HN 0.629 nan 8.380 nan 0.000 0.512 129 N N 1.130 119.834 118.700 0.006 0.000 2.508 129 N HA -0.013 4.727 4.740 -0.000 0.000 0.264 129 N C -0.223 175.290 175.510 0.005 0.000 1.216 129 N CA 0.140 53.209 53.050 0.030 0.000 0.943 129 N CB 0.932 39.474 38.487 0.092 0.000 1.113 129 N HN 0.044 nan 8.380 nan 0.000 0.447 130 Q N 0.837 120.633 119.800 -0.007 0.000 2.279 130 Q HA 0.307 4.646 4.340 -0.000 0.000 0.256 130 Q C -0.085 175.883 176.000 -0.053 0.000 0.937 130 Q CA -0.513 55.273 55.803 -0.029 0.000 0.933 130 Q CB 1.143 29.861 28.738 -0.033 0.000 1.189 130 Q HN 0.501 nan 8.270 nan 0.000 0.417 131 I N 3.589 124.125 120.570 -0.057 0.000 2.496 131 I HA 0.087 4.257 4.170 -0.000 0.000 0.285 131 I C 0.788 176.840 176.117 -0.108 0.000 1.080 131 I CA -0.130 61.120 61.300 -0.082 0.000 1.404 131 I CB 0.231 38.196 38.000 -0.059 0.000 1.403 131 I HN 0.474 nan 8.210 nan 0.000 0.539 132 R N 4.191 124.587 120.500 -0.173 0.000 2.583 132 R HA -0.136 4.204 4.340 -0.000 0.000 0.274 132 R C 1.099 177.327 176.300 -0.121 0.000 0.998 132 R CA 0.014 55.995 56.100 -0.198 0.000 1.081 132 R CB -0.114 29.987 30.300 -0.332 0.000 0.940 132 R HN 0.559 nan 8.270 nan 0.000 0.413 133 N N 2.871 121.513 118.700 -0.097 0.000 2.091 133 N HA -0.239 4.501 4.740 -0.000 0.000 0.193 133 N C 1.020 176.500 175.510 -0.052 0.000 1.021 133 N CA 2.098 55.110 53.050 -0.063 0.000 0.862 133 N CB 0.181 38.636 38.487 -0.054 0.000 1.018 133 N HN 0.585 nan 8.380 nan 0.000 0.429 134 E N -0.290 119.875 120.200 -0.058 0.000 2.058 134 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 134 E C 1.755 178.343 176.600 -0.021 0.000 0.997 134 E CA 1.587 57.966 56.400 -0.036 0.000 0.801 134 E CB -0.320 29.359 29.700 -0.035 0.000 0.746 134 E HN 0.751 nan 8.360 nan 0.000 0.450 135 I N -1.815 118.739 120.570 -0.027 0.000 3.812 135 I HA 0.115 4.285 4.170 -0.000 0.000 0.320 135 I C 1.565 177.676 176.117 -0.009 0.000 1.276 135 I CA 0.016 61.313 61.300 -0.005 0.000 1.164 135 I CB 0.048 38.055 38.000 0.012 0.000 1.009 135 I HN -0.168 nan 8.210 nan 0.000 0.431 136 R N 1.287 121.775 120.500 -0.021 0.000 2.341 136 R HA -0.143 4.197 4.340 -0.000 0.000 0.213 136 R C 1.646 177.945 176.300 -0.000 0.000 1.082 136 R CA 0.953 57.044 56.100 -0.016 0.000 1.017 136 R CB -0.147 30.140 30.300 -0.022 0.000 0.860 136 R HN 0.438 nan 8.270 nan 0.000 0.473 137 E N 1.277 121.481 120.200 0.006 0.000 2.112 137 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 137 E C 1.660 178.278 176.600 0.030 0.000 0.979 137 E CA 0.984 57.394 56.400 0.016 0.000 0.814 137 E CB 0.160 29.871 29.700 0.018 0.000 0.762 137 E HN 0.520 nan 8.360 nan 0.000 0.460 138 I N -3.572 117.020 120.570 0.036 0.000 4.139 138 I HA 0.523 4.692 4.170 -0.000 0.000 0.335 138 I C 0.560 176.711 176.117 0.057 0.000 1.327 138 I CA -0.322 61.011 61.300 0.056 0.000 1.112 138 I CB 0.737 38.778 38.000 0.069 0.000 1.058 138 I HN 0.006 nan 8.210 nan 0.000 0.396 139 A N 1.631 124.471 122.820 0.033 0.000 2.413 139 A HA 0.880 5.200 4.320 -0.000 0.000 0.307 139 A C -1.022 176.571 177.584 0.014 0.000 1.087 139 A CA -0.592 51.459 52.037 0.023 0.000 0.750 139 A CB 2.252 21.242 19.000 -0.017 0.000 1.296 139 A HN 0.337 nan 8.150 nan 0.000 0.423 140 I N 0.274 120.857 120.570 0.022 0.000 3.093 140 I HA 0.603 4.773 4.170 -0.000 0.000 0.308 140 I C -0.310 175.818 176.117 0.019 0.000 1.303 140 I CA -0.407 60.902 61.300 0.016 0.000 0.975 140 I CB 2.374 40.390 38.000 0.025 0.000 1.286 140 I HN 0.876 nan 8.210 nan 0.000 0.459 141 S N 4.357 120.063 115.700 0.009 0.000 2.607 141 S HA 0.510 4.980 4.470 -0.000 0.000 0.303 141 S C 0.663 175.266 174.600 0.005 0.000 1.086 141 S CA -0.823 57.381 58.200 0.007 0.000 0.995 141 S CB 1.810 65.008 63.200 -0.004 0.000 1.084 141 S HN 0.676 nan 8.310 nan 0.000 0.507 142 L N 1.074 122.294 121.223 -0.005 0.000 2.131 142 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 142 L C 2.733 179.596 176.870 -0.012 0.000 1.092 142 L CA 1.414 56.248 54.840 -0.010 0.000 0.759 142 L CB -0.441 41.590 42.059 -0.047 0.000 0.903 142 L HN 0.863 nan 8.230 nan 0.000 0.435 143 K N 0.490 120.878 120.400 -0.020 0.000 2.097 143 K HA -0.199 4.120 4.320 -0.000 0.000 0.206 143 K C 1.904 178.501 176.600 -0.005 0.000 1.049 143 K CA 1.365 57.643 56.287 -0.015 0.000 0.933 143 K CB 0.055 32.543 32.500 -0.019 0.000 0.717 143 K HN 0.331 nan 8.250 nan 0.000 0.442 144 E N 0.314 120.512 120.200 -0.003 0.000 2.110 144 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 144 E C 2.001 178.604 176.600 0.004 0.000 0.988 144 E CA 1.212 57.611 56.400 -0.001 0.000 0.804 144 E CB -0.011 29.688 29.700 -0.002 0.000 0.745 144 E HN 0.389 nan 8.360 nan 0.000 0.458 145 I N 0.688 121.263 120.570 0.010 0.000 2.235 145 I HA -0.204 3.966 4.170 -0.000 0.000 0.241 145 I C 2.787 178.917 176.117 0.020 0.000 1.085 145 I CA 1.516 62.826 61.300 0.016 0.000 1.378 145 I CB -0.355 37.660 38.000 0.025 0.000 1.076 145 I HN 0.183 nan 8.210 nan 0.000 0.415 146 T N -1.980 112.589 114.554 0.024 0.000 2.978 146 T HA 0.139 4.489 4.350 -0.000 0.000 0.262 146 T C 1.670 176.383 174.700 0.022 0.000 1.063 146 T CA 0.724 62.843 62.100 0.032 0.000 1.140 146 T CB 0.085 68.981 68.868 0.045 0.000 0.886 146 T HN 0.539 nan 8.240 nan 0.000 0.470 147 G N 2.038 110.845 108.800 0.013 0.000 2.141 147 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.242 147 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.242 147 G C -0.115 174.791 174.900 0.009 0.000 0.982 147 G CA 0.363 45.468 45.100 0.009 0.000 0.662 147 G HN 1.019 nan 8.290 nan 0.000 0.527 148 K N -0.430 119.976 120.400 0.009 0.000 2.502 148 K HA 0.655 4.975 4.320 -0.000 0.000 0.257 148 K C -0.713 175.884 176.600 -0.006 0.000 0.938 148 K CA -1.102 55.189 56.287 0.007 0.000 0.819 148 K CB 2.002 34.513 32.500 0.019 0.000 1.333 148 K HN 0.064 nan 8.250 nan 0.000 0.434 149 E N 2.639 122.834 120.200 -0.009 0.000 2.265 149 E HA 0.097 4.447 4.350 -0.000 0.000 0.272 149 E C -0.378 176.201 176.600 -0.035 0.000 1.067 149 E CA -0.157 56.230 56.400 -0.022 0.000 0.900 149 E CB 0.604 30.295 29.700 -0.015 0.000 1.017 149 E HN 0.316 nan 8.360 nan 0.000 0.431 150 L N 2.279 123.458 121.223 -0.074 0.000 2.399 150 L HA 0.229 4.569 4.340 -0.000 0.000 0.265 150 L C 0.570 177.371 176.870 -0.116 0.000 1.089 150 L CA -0.667 54.097 54.840 -0.127 0.000 0.802 150 L CB 0.702 42.599 42.059 -0.270 0.000 1.180 150 L HN 0.446 nan 8.230 nan 0.000 0.454 151 D N 1.143 121.477 120.400 -0.111 0.000 2.339 151 D HA 0.076 4.716 4.640 -0.000 0.000 0.241 151 D C 0.625 176.859 176.300 -0.109 0.000 1.183 151 D CA -0.087 53.871 54.000 -0.071 0.000 0.859 151 D CB 1.182 41.971 40.800 -0.017 0.000 1.067 151 D HN 0.409 nan 8.370 nan 0.000 0.484 152 K N 1.956 122.295 120.400 -0.103 0.000 2.209 152 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 152 K C 1.860 178.391 176.600 -0.116 0.000 1.048 152 K CA 0.622 56.833 56.287 -0.127 0.000 0.940 152 K CB 0.351 32.779 32.500 -0.119 0.000 0.729 152 K HN 0.270 nan 8.250 nan 0.000 0.451 153 V N 1.508 121.379 119.914 -0.071 0.000 2.307 153 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 153 V C 2.328 178.398 176.094 -0.041 0.000 1.045 153 V CA 1.829 64.094 62.300 -0.057 0.000 1.024 153 V CB -0.371 31.445 31.823 -0.013 0.000 0.651 153 V HN 0.383 nan 8.190 nan 0.000 0.449 154 E N 0.102 120.296 120.200 -0.010 0.000 2.077 154 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 154 E C 2.234 178.872 176.600 0.065 0.000 0.989 154 E CA 1.527 57.952 56.400 0.042 0.000 0.800 154 E CB -0.138 29.617 29.700 0.092 0.000 0.746 154 E HN 0.600 nan 8.360 nan 0.000 0.452 155 I N 0.802 121.376 120.570 0.008 0.000 2.163 155 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 155 I C 2.589 178.724 176.117 0.031 0.000 1.085 155 I CA 0.647 61.961 61.300 0.024 0.000 1.347 155 I CB -0.313 37.611 38.000 -0.127 0.000 1.044 155 I HN 0.267 nan 8.210 nan 0.000 0.408 156 L N 0.356 121.526 121.223 -0.088 0.000 2.017 156 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 156 L C 2.678 179.532 176.870 -0.025 0.000 1.073 156 L CA 2.134 56.865 54.840 -0.181 0.000 0.745 156 L CB -0.858 40.973 42.059 -0.381 0.000 0.894 156 L HN 0.190 nan 8.230 nan 0.000 0.432 157 S N -0.405 115.285 115.700 -0.016 0.000 2.359 157 S HA -0.215 4.255 4.470 -0.000 0.000 0.224 157 S C 1.901 176.536 174.600 0.059 0.000 1.035 157 S CA 1.704 59.914 58.200 0.018 0.000 1.018 157 S CB -0.440 62.768 63.200 0.014 0.000 0.876 157 S HN 0.656 nan 8.310 nan 0.000 0.448 158 N N 0.410 119.166 118.700 0.094 0.000 2.188 158 N HA -0.042 4.698 4.740 -0.000 0.000 0.184 158 N C 1.441 177.031 175.510 0.134 0.000 1.018 158 N CA 1.196 54.309 53.050 0.105 0.000 0.858 158 N CB -0.728 37.841 38.487 0.136 0.000 0.989 158 N HN 0.564 nan 8.380 nan 0.000 0.426 159 F N 2.054 122.037 119.950 0.054 0.000 2.069 159 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 159 F C 2.053 177.928 175.800 0.124 0.000 1.113 159 F CA 1.224 59.276 58.000 0.087 0.000 1.214 159 F CB -0.481 38.555 39.000 0.060 0.000 0.978 159 F HN -0.081 nan 8.300 nan 0.000 0.474 160 L N 0.223 121.464 121.223 0.031 0.000 2.042 160 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 160 L C 2.521 179.373 176.870 -0.029 0.000 1.076 160 L CA 1.780 56.606 54.840 -0.023 0.000 0.749 160 L CB -0.830 41.278 42.059 0.082 0.000 0.893 160 L HN 0.121 nan 8.230 nan 0.000 0.432 161 K N -0.521 119.869 120.400 -0.016 0.000 2.026 161 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 161 K C 2.114 178.677 176.600 -0.062 0.000 1.048 161 K CA 1.891 58.160 56.287 -0.030 0.000 0.929 161 K CB -0.338 32.151 32.500 -0.019 0.000 0.713 161 K HN 0.275 nan 8.250 nan 0.000 0.439 162 T N 1.136 115.656 114.554 -0.057 0.000 2.708 162 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 162 T C 1.494 176.194 174.700 -0.000 0.000 1.037 162 T CA 1.280 63.350 62.100 -0.050 0.000 1.146 162 T CB -0.370 68.518 68.868 0.034 0.000 0.865 162 T HN 0.166 nan 8.240 nan 0.000 0.435 163 F N 2.143 121.937 119.950 -0.260 0.000 2.126 163 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 163 F C 2.239 177.977 175.800 -0.103 0.000 1.096 163 F CA 1.325 59.185 58.000 -0.234 0.000 1.255 163 F CB -0.332 38.327 39.000 -0.569 0.000 0.997 163 F HN 0.227 nan 8.300 nan 0.000 0.479 164 E N -0.367 119.744 120.200 -0.149 0.000 2.107 164 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 164 E C 2.364 178.841 176.600 -0.206 0.000 0.982 164 E CA 1.396 57.672 56.400 -0.207 0.000 0.809 164 E CB -0.346 29.307 29.700 -0.079 0.000 0.756 164 E HN 0.507 nan 8.360 nan 0.000 0.459 165 S N 0.431 116.020 115.700 -0.184 0.000 2.382 165 S HA -0.194 4.276 4.470 -0.000 0.000 0.228 165 S C 1.951 176.409 174.600 -0.238 0.000 1.027 165 S CA 0.776 58.847 58.200 -0.215 0.000 0.991 165 S CB -0.560 62.485 63.200 -0.259 0.000 0.823 165 S HN 0.212 nan 8.310 nan 0.000 0.469 166 Y N 2.029 122.209 120.300 -0.200 0.000 2.200 166 Y HA 0.123 4.673 4.550 -0.000 0.000 0.290 166 Y C 2.335 178.050 175.900 -0.308 0.000 1.137 166 Y CA 0.529 58.504 58.100 -0.208 0.000 1.163 166 Y CB -0.626 37.727 38.460 -0.180 0.000 0.988 166 Y HN 0.208 nan 8.280 nan 0.000 0.518 167 L N -0.368 120.685 121.223 -0.283 0.000 2.012 167 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 167 L C 2.428 179.128 176.870 -0.284 0.000 1.073 167 L CA 1.901 56.496 54.840 -0.409 0.000 0.748 167 L CB -0.485 41.281 42.059 -0.488 0.000 0.891 167 L HN 0.235 nan 8.230 nan 0.000 0.431 168 E N 0.138 120.218 120.200 -0.200 0.000 2.268 168 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 168 E C 2.010 178.545 176.600 -0.108 0.000 0.995 168 E CA 0.795 57.113 56.400 -0.137 0.000 0.836 168 E CB 0.244 29.878 29.700 -0.111 0.000 0.763 168 E HN 0.393 nan 8.360 nan 0.000 0.491 169 K N -0.131 120.208 120.400 -0.103 0.000 2.243 169 K HA 0.011 4.331 4.320 -0.000 0.000 0.201 169 K C 2.071 178.645 176.600 -0.042 0.000 1.051 169 K CA 0.309 56.563 56.287 -0.056 0.000 0.970 169 K CB 0.213 32.694 32.500 -0.032 0.000 0.755 169 K HN 0.183 nan 8.250 nan 0.000 0.465 170 L N 1.494 122.654 121.223 -0.104 0.000 2.044 170 L HA -0.161 4.179 4.340 -0.000 0.000 0.205 170 L C 2.448 179.282 176.870 -0.060 0.000 1.075 170 L CA 1.287 56.055 54.840 -0.120 0.000 0.747 170 L CB -0.326 41.494 42.059 -0.398 0.000 0.903 170 L HN 0.170 nan 8.230 nan 0.000 0.435 171 K N -0.189 120.145 120.400 -0.110 0.000 2.097 171 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 171 K C 1.379 177.983 176.600 0.008 0.000 1.050 171 K CA 1.826 58.109 56.287 -0.006 0.000 0.938 171 K CB -0.497 31.984 32.500 -0.031 0.000 0.718 171 K HN 0.326 nan 8.250 nan 0.000 0.442 172 N N 0.791 119.480 118.700 -0.018 0.000 2.550 172 N HA -0.021 4.719 4.740 -0.000 0.000 0.186 172 N C -0.569 174.945 175.510 0.008 0.000 1.110 172 N CA 0.139 53.185 53.050 -0.007 0.000 0.912 172 N CB 0.039 38.513 38.487 -0.021 0.000 0.968 172 N HN 0.123 nan 8.380 nan 0.000 0.448 173 K N 0.017 120.429 120.400 0.019 0.000 3.117 173 K HA -0.229 4.091 4.320 -0.000 0.000 0.269 173 K C 0.390 177.008 176.600 0.030 0.000 1.098 173 K CA 0.452 56.760 56.287 0.036 0.000 0.785 173 K CB -1.261 31.261 32.500 0.036 0.000 1.242 173 K HN 0.361 nan 8.250 nan 0.000 0.491 174 E N 0.624 120.837 120.200 0.022 0.000 2.400 174 E HA 0.047 4.397 4.350 -0.000 0.000 0.195 174 E C 0.442 177.068 176.600 0.042 0.000 1.012 174 E CA 0.667 57.081 56.400 0.022 0.000 0.875 174 E CB 0.359 30.062 29.700 0.005 0.000 0.859 174 E HN 0.540 nan 8.360 nan 0.000 0.498 175 I N -1.709 118.895 120.570 0.057 0.000 2.752 175 I HA 0.447 4.617 4.170 -0.000 0.000 0.295 175 I C -1.053 175.124 176.117 0.099 0.000 1.219 175 I CA -1.229 60.122 61.300 0.084 0.000 1.030 175 I CB 2.074 40.140 38.000 0.111 0.000 1.259 175 I HN -0.320 nan 8.210 nan 0.000 0.423 176 D N 3.815 124.288 120.400 0.121 0.000 2.354 176 D HA 0.121 4.760 4.640 -0.000 0.000 0.247 176 D C 0.274 176.688 176.300 0.190 0.000 1.138 176 D CA -0.235 53.856 54.000 0.151 0.000 0.958 176 D CB 1.355 42.255 40.800 0.168 0.000 1.144 176 D HN 0.573 nan 8.370 nan 0.000 0.458 177 D N -0.168 120.364 120.400 0.219 0.000 2.117 177 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 177 D C 1.710 178.269 176.300 0.432 0.000 0.987 177 D CA 0.991 55.153 54.000 0.270 0.000 0.829 177 D CB -0.263 40.605 40.800 0.112 0.000 0.961 177 D HN 0.428 nan 8.370 nan 0.000 0.460 178 Y N 1.783 122.252 120.300 0.282 0.000 2.207 178 Y HA -0.184 4.366 4.550 -0.000 0.000 0.287 178 Y C 2.051 178.035 175.900 0.141 0.000 1.156 178 Y CA 1.447 59.691 58.100 0.240 0.000 1.182 178 Y CB -0.068 38.482 38.460 0.150 0.000 0.979 178 Y HN 0.020 nan 8.280 nan 0.000 0.521 179 E N -0.689 119.592 120.200 0.136 0.000 2.153 179 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 179 E C 2.023 178.610 176.600 -0.021 0.000 0.988 179 E CA 1.096 57.519 56.400 0.038 0.000 0.811 179 E CB -0.096 29.662 29.700 0.096 0.000 0.746 179 E HN 0.384 nan 8.360 nan 0.000 0.466 180 I N 0.642 121.232 120.570 0.033 0.000 2.202 180 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 180 I C 2.398 178.496 176.117 -0.031 0.000 1.091 180 I CA 0.832 62.139 61.300 0.012 0.000 1.368 180 I CB -0.943 37.119 38.000 0.104 0.000 1.058 180 I HN 0.219 nan 8.210 nan 0.000 0.410 181 L N 1.312 122.456 121.223 -0.132 0.000 2.079 181 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 181 L C 2.440 179.124 176.870 -0.311 0.000 1.081 181 L CA 1.879 56.495 54.840 -0.372 0.000 0.752 181 L CB -0.703 40.863 42.059 -0.820 0.000 0.896 181 L HN 0.131 nan 8.230 nan 0.000 0.433 182 K N -0.478 119.688 120.400 -0.391 0.000 2.097 182 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 182 K C 2.132 178.617 176.600 -0.191 0.000 1.049 182 K CA 1.572 57.683 56.287 -0.293 0.000 0.933 182 K CB -0.159 32.195 32.500 -0.244 0.000 0.717 182 K HN 0.381 nan 8.250 nan 0.000 0.442 183 K N -0.014 120.298 120.400 -0.147 0.000 2.057 183 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 183 K C 2.118 178.623 176.600 -0.159 0.000 1.050 183 K CA 1.318 57.494 56.287 -0.185 0.000 0.935 183 K CB -0.236 32.252 32.500 -0.020 0.000 0.715 183 K HN 0.133 nan 8.250 nan 0.000 0.439 184 Y N 2.241 122.485 120.300 -0.093 0.000 2.114 184 Y HA -0.239 4.311 4.550 -0.000 0.000 0.284 184 Y C 1.752 177.619 175.900 -0.055 0.000 1.143 184 Y CA 1.659 59.759 58.100 -0.000 0.000 1.135 184 Y CB 0.046 38.483 38.460 -0.038 0.000 0.980 184 Y HN -0.111 nan 8.280 nan 0.000 0.499 185 K N 0.212 120.662 120.400 0.083 0.000 2.152 185 K HA -0.228 4.091 4.320 -0.000 0.000 0.206 185 K C 2.186 178.705 176.600 -0.135 0.000 1.048 185 K CA 1.659 57.946 56.287 0.001 0.000 0.933 185 K CB -0.203 32.282 32.500 -0.026 0.000 0.721 185 K HN 0.283 nan 8.250 nan 0.000 0.447 186 K N 0.333 120.581 120.400 -0.253 0.000 2.097 186 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 186 K C 1.316 177.719 176.600 -0.329 0.000 1.049 186 K CA 1.387 57.465 56.287 -0.348 0.000 0.933 186 K CB 0.039 32.210 32.500 -0.548 0.000 0.717 186 K HN 0.126 nan 8.250 nan 0.000 0.442 187 Y N 0.234 120.449 120.300 -0.142 0.000 2.500 187 Y HA 0.176 4.725 4.550 -0.000 0.000 0.270 187 Y C 0.952 176.710 175.900 -0.236 0.000 1.134 187 Y CA -0.170 57.831 58.100 -0.165 0.000 1.293 187 Y CB 0.021 38.376 38.460 -0.175 0.000 1.063 187 Y HN -0.099 nan 8.280 nan 0.000 0.534 188 S N 1.691 117.283 115.700 -0.179 0.000 2.525 188 S HA 0.101 4.571 4.470 -0.000 0.000 0.285 188 S C 1.087 175.618 174.600 -0.116 0.000 1.283 188 S CA -0.380 57.701 58.200 -0.199 0.000 1.072 188 S CB -0.090 63.028 63.200 -0.135 0.000 0.867 188 S HN 0.452 nan 8.310 nan 0.000 0.492 189 I N 2.578 123.056 120.570 -0.153 0.000 3.956 189 I HA 0.231 4.401 4.170 -0.000 0.000 0.333 189 I C 1.121 177.165 176.117 -0.123 0.000 1.302 189 I CA -0.209 60.976 61.300 -0.193 0.000 1.122 189 I CB -0.106 37.599 38.000 -0.491 0.000 1.013 189 I HN 0.465 nan 8.210 nan 0.000 0.405 190 T N 1.371 115.889 114.554 -0.061 0.000 3.010 190 T HA 0.337 4.687 4.350 -0.000 0.000 0.252 190 T C 1.028 175.718 174.700 -0.016 0.000 1.047 190 T CA 0.236 62.326 62.100 -0.017 0.000 1.140 190 T CB 0.011 68.912 68.868 0.054 0.000 0.885 190 T HN 0.137 nan 8.240 nan 0.000 0.464 191 I N 1.767 122.334 120.570 -0.006 0.000 2.775 191 I HA 0.199 4.369 4.170 -0.000 0.000 0.290 191 I C 1.598 177.722 176.117 0.012 0.000 1.203 191 I CA 0.934 62.235 61.300 0.002 0.000 1.433 191 I CB 0.353 38.362 38.000 0.015 0.000 1.354 191 I HN 0.534 nan 8.210 nan 0.000 0.579 192 G N 4.349 113.168 108.800 0.032 0.000 2.176 192 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.253 192 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.253 192 G C 0.223 175.143 174.900 0.033 0.000 0.979 192 G CA -0.350 44.776 45.100 0.044 0.000 0.641 192 G HN 0.481 nan 8.290 nan 0.000 0.530 193 K N 0.067 120.475 120.400 0.013 0.000 2.095 193 K HA 0.587 4.907 4.320 -0.000 0.000 0.252 193 K C 0.110 176.708 176.600 -0.004 0.000 0.977 193 K CA -0.854 55.438 56.287 0.008 0.000 0.900 193 K CB 1.449 33.949 32.500 -0.000 0.000 1.060 193 K HN 0.253 nan 8.250 nan 0.000 0.449 194 Q N 1.519 121.319 119.800 -0.000 0.000 2.274 194 Q HA 0.369 4.709 4.340 -0.000 0.000 0.256 194 Q C -0.862 175.128 176.000 -0.017 0.000 0.927 194 Q CA -0.471 55.325 55.803 -0.011 0.000 0.939 194 Q CB 0.827 29.566 28.738 0.001 0.000 1.201 194 Q HN 0.445 nan 8.270 nan 0.000 0.426 195 V N 0.412 120.305 119.914 -0.034 0.000 3.130 195 V HA 0.723 4.843 4.120 -0.000 0.000 0.310 195 V C -1.185 174.890 176.094 -0.030 0.000 1.158 195 V CA -1.082 61.199 62.300 -0.032 0.000 1.029 195 V CB 2.421 34.219 31.823 -0.041 0.000 1.057 195 V HN 0.713 nan 8.190 nan 0.000 0.436 196 K N 2.842 123.230 120.400 -0.020 0.000 2.483 196 K HA 0.674 4.994 4.320 -0.000 0.000 0.256 196 K C -1.371 175.226 176.600 -0.004 0.000 0.961 196 K CA -0.406 55.877 56.287 -0.006 0.000 0.873 196 K CB 1.990 34.500 32.500 0.017 0.000 1.107 196 K HN 0.683 nan 8.250 nan 0.000 0.432 197 I N 4.166 124.733 120.570 -0.006 0.000 2.354 197 I HA 0.217 4.387 4.170 -0.000 0.000 0.292 197 I C -0.556 175.567 176.117 0.010 0.000 0.989 197 I CA -1.201 60.102 61.300 0.005 0.000 1.188 197 I CB 1.258 39.266 38.000 0.013 0.000 1.342 197 I HN 0.324 nan 8.210 nan 0.000 0.457 198 L N 8.207 129.449 121.223 0.030 0.000 2.276 198 L HA 0.501 4.841 4.340 -0.000 0.000 0.286 198 L C -0.704 176.122 176.870 -0.074 0.000 1.061 198 L CA 0.167 55.004 54.840 -0.004 0.000 0.807 198 L CB 0.624 42.702 42.059 0.032 0.000 1.177 198 L HN 0.432 nan 8.230 nan 0.000 0.429 199 L N 3.535 124.694 121.223 -0.107 0.000 2.358 199 L HA 0.450 4.790 4.340 -0.000 0.000 0.268 199 L C 1.412 178.116 176.870 -0.277 0.000 1.032 199 L CA -0.415 54.322 54.840 -0.171 0.000 0.805 199 L CB 1.654 43.651 42.059 -0.104 0.000 1.253 199 L HN 0.800 nan 8.230 nan 0.000 0.452 200 S N -0.549 114.897 115.700 -0.423 0.000 2.507 200 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 200 S C 0.966 175.420 174.600 -0.244 0.000 0.988 200 S CA 0.936 58.817 58.200 -0.531 0.000 0.944 200 S CB -0.644 62.067 63.200 -0.814 0.000 0.762 200 S HN 0.842 nan 8.310 nan 0.000 0.526 201 N N 1.272 119.880 118.700 -0.154 0.000 2.276 201 N HA 0.123 4.863 4.740 -0.000 0.000 0.212 201 N C -0.067 175.399 175.510 -0.072 0.000 1.127 201 N CA -0.076 52.924 53.050 -0.084 0.000 0.834 201 N CB -0.691 37.765 38.487 -0.052 0.000 1.014 201 N HN 0.229 nan 8.380 nan 0.000 0.491 202 N N -0.601 118.043 118.700 -0.094 0.000 2.965 202 N HA -0.180 4.560 4.740 -0.000 0.000 0.232 202 N C -0.977 174.500 175.510 -0.054 0.000 0.913 202 N CA 0.856 53.864 53.050 -0.070 0.000 0.981 202 N CB -1.142 37.316 38.487 -0.049 0.000 1.077 202 N HN 0.633 nan 8.380 nan 0.000 0.589 203 E N 0.575 120.743 120.200 -0.055 0.000 2.373 203 E HA 0.423 4.772 4.350 -0.000 0.000 0.263 203 E C 0.262 176.839 176.600 -0.038 0.000 1.073 203 E CA -0.077 56.299 56.400 -0.040 0.000 0.894 203 E CB 1.159 30.837 29.700 -0.036 0.000 1.008 203 E HN 0.181 nan 8.360 nan 0.000 0.420 204 I N 3.400 123.954 120.570 -0.027 0.000 2.418 204 I HA 0.243 4.413 4.170 -0.000 0.000 0.287 204 I C -0.670 175.435 176.117 -0.021 0.000 1.008 204 I CA -0.721 60.568 61.300 -0.018 0.000 1.104 204 I CB 1.097 39.093 38.000 -0.008 0.000 1.264 204 I HN 0.249 nan 8.210 nan 0.000 0.438 205 I N 5.349 125.904 120.570 -0.024 0.000 2.354 205 I HA 0.373 4.543 4.170 -0.000 0.000 0.292 205 I C 0.087 176.182 176.117 -0.037 0.000 0.989 205 I CA -0.284 60.995 61.300 -0.035 0.000 1.188 205 I CB 1.555 39.529 38.000 -0.043 0.000 1.342 205 I HN 0.457 nan 8.210 nan 0.000 0.457 206 T N 4.435 118.964 114.554 -0.042 0.000 2.829 206 T HA 0.846 5.196 4.350 -0.000 0.000 0.280 206 T C 0.207 174.868 174.700 -0.064 0.000 0.999 206 T CA -0.628 61.447 62.100 -0.042 0.000 0.983 206 T CB 2.241 71.093 68.868 -0.026 0.000 0.968 206 T HN 1.012 nan 8.240 nan 0.000 0.446 207 G N 1.545 110.299 108.800 -0.076 0.000 2.315 207 G HA2 0.464 4.423 3.960 -0.000 0.000 0.294 207 G HA3 0.464 4.423 3.960 -0.000 0.000 0.294 207 G C -1.911 172.917 174.900 -0.120 0.000 1.300 207 G CA -0.966 44.069 45.100 -0.109 0.000 0.843 207 G HN 0.619 nan 8.290 nan 0.000 0.527 208 K N 0.357 120.660 120.400 -0.163 0.000 2.227 208 K HA 0.586 4.905 4.320 -0.000 0.000 0.280 208 K C -0.034 176.438 176.600 -0.214 0.000 1.041 208 K CA -0.439 55.779 56.287 -0.116 0.000 0.905 208 K CB 1.270 33.776 32.500 0.010 0.000 1.068 208 K HN 0.446 nan 8.250 nan 0.000 0.470 209 V N 7.700 127.555 119.914 -0.098 0.000 2.397 209 V HA 0.044 4.164 4.120 -0.000 0.000 0.262 209 V C 0.426 176.559 176.094 0.065 0.000 1.047 209 V CA -0.218 62.022 62.300 -0.099 0.000 1.003 209 V CB -0.252 31.515 31.823 -0.093 0.000 1.037 209 V HN 0.740 nan 8.190 nan 0.000 0.480 210 Y N 1.890 122.151 120.300 -0.065 0.000 2.314 210 Y HA 0.221 4.771 4.550 -0.000 0.000 0.294 210 Y C 1.047 176.916 175.900 -0.051 0.000 1.119 210 Y CA 0.186 58.257 58.100 -0.048 0.000 1.179 210 Y CB 0.147 38.583 38.460 -0.041 0.000 1.025 210 Y HN 0.709 nan 8.280 nan 0.000 0.541 211 D N -1.950 118.506 120.400 0.093 0.000 2.694 211 D HA 0.424 5.064 4.640 -0.000 0.000 0.260 211 D C -1.672 174.590 176.300 -0.064 0.000 1.250 211 D CA -0.407 53.606 54.000 0.022 0.000 0.763 211 D CB 1.230 42.056 40.800 0.043 0.000 1.311 211 D HN -0.156 nan 8.370 nan 0.000 0.420 212 I N 1.994 122.522 120.570 -0.070 0.000 2.534 212 I HA 0.385 4.555 4.170 -0.000 0.000 0.288 212 I C -0.906 175.108 176.117 -0.172 0.000 1.077 212 I CA -0.655 60.565 61.300 -0.134 0.000 1.051 212 I CB 1.809 39.782 38.000 -0.045 0.000 1.234 212 I HN 0.415 nan 8.210 nan 0.000 0.425 213 D N 4.089 124.378 120.400 -0.185 0.000 2.808 213 D HA 0.343 4.983 4.640 -0.000 0.000 0.249 213 D C 0.455 176.587 176.300 -0.280 0.000 1.151 213 D CA -0.461 53.379 54.000 -0.268 0.000 1.089 213 D CB 0.372 41.113 40.800 -0.100 0.000 1.295 213 D HN 0.239 nan 8.370 nan 0.000 0.631 214 F N 0.134 120.065 119.950 -0.031 0.000 2.407 214 F HA 0.066 4.593 4.527 -0.000 0.000 0.299 214 F C 1.586 177.379 175.800 -0.011 0.000 1.097 214 F CA 0.793 58.774 58.000 -0.032 0.000 1.422 214 F CB -0.221 38.778 39.000 -0.001 0.000 1.067 214 F HN 0.210 nan 8.300 nan 0.000 0.539 215 D N -1.211 119.284 120.400 0.157 0.000 2.338 215 D HA 0.280 4.920 4.640 -0.000 0.000 0.208 215 D C 1.567 177.927 176.300 0.100 0.000 0.997 215 D CA 1.205 55.273 54.000 0.114 0.000 0.880 215 D CB 0.552 41.407 40.800 0.092 0.000 0.980 215 D HN 0.330 nan 8.370 nan 0.000 0.509 216 G N 0.470 109.315 108.800 0.076 0.000 2.399 216 G HA2 0.239 4.199 3.960 -0.000 0.000 0.256 216 G HA3 0.239 4.199 3.960 -0.000 0.000 0.256 216 G C -1.789 173.073 174.900 -0.063 0.000 1.236 216 G CA -0.751 44.418 45.100 0.116 0.000 0.914 216 G HN 0.098 nan 8.290 nan 0.000 0.482 217 I N 0.241 120.678 120.570 -0.221 0.000 2.525 217 I HA 0.698 4.868 4.170 -0.000 0.000 0.301 217 I C -0.591 175.386 176.117 -0.232 0.000 0.992 217 I CA -1.123 59.911 61.300 -0.443 0.000 1.162 217 I CB 1.894 39.316 38.000 -0.963 0.000 1.332 217 I HN 0.302 nan 8.210 nan 0.000 0.458 218 V N 7.783 127.580 119.914 -0.195 0.000 2.409 218 V HA 0.448 4.567 4.120 -0.000 0.000 0.291 218 V C -0.218 175.751 176.094 -0.208 0.000 1.020 218 V CA -0.529 61.694 62.300 -0.128 0.000 0.848 218 V CB 1.318 33.125 31.823 -0.026 0.000 0.990 218 V HN 0.504 nan 8.190 nan 0.000 0.430 219 L N 3.615 124.677 121.223 -0.270 0.000 2.342 219 L HA 0.779 5.119 4.340 -0.000 0.000 0.271 219 L C 0.653 177.156 176.870 -0.612 0.000 1.008 219 L CA -0.695 53.890 54.840 -0.424 0.000 0.818 219 L CB 2.069 43.965 42.059 -0.271 0.000 1.296 219 L HN 0.724 nan 8.230 nan 0.000 0.427 220 G N 0.553 108.765 108.800 -0.980 0.000 2.404 220 G HA2 0.503 4.462 3.960 -0.000 0.000 0.316 220 G HA3 0.503 4.462 3.960 -0.000 0.000 0.316 220 G C -0.001 174.713 174.900 -0.310 0.000 1.074 220 G CA -0.109 44.526 45.100 -0.775 0.000 0.989 220 G HN 0.625 nan 8.290 nan 0.000 0.430 221 T N -0.822 113.627 114.554 -0.176 0.000 2.844 221 T HA 0.401 4.751 4.350 -0.000 0.000 0.274 221 T C 1.361 176.031 174.700 -0.050 0.000 0.991 221 T CA 0.004 62.043 62.100 -0.101 0.000 0.983 221 T CB 1.570 70.384 68.868 -0.089 0.000 1.310 221 T HN 0.494 nan 8.240 nan 0.000 0.596 222 E N 0.357 120.536 120.200 -0.035 0.000 2.153 222 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 222 E C 1.633 178.225 176.600 -0.014 0.000 0.988 222 E CA 0.841 57.231 56.400 -0.018 0.000 0.811 222 E CB -0.283 29.408 29.700 -0.016 0.000 0.746 222 E HN 0.617 nan 8.360 nan 0.000 0.466 223 K N 0.641 121.028 120.400 -0.021 0.000 2.459 223 K HA 0.173 4.493 4.320 -0.000 0.000 0.193 223 K C 0.746 177.339 176.600 -0.011 0.000 1.030 223 K CA 0.360 56.638 56.287 -0.015 0.000 1.026 223 K CB 0.751 33.239 32.500 -0.019 0.000 0.809 223 K HN 0.323 nan 8.250 nan 0.000 0.504 224 G N 1.495 110.287 108.800 -0.013 0.000 2.395 224 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.201 224 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.201 224 G C -1.040 173.851 174.900 -0.015 0.000 1.206 224 G CA -0.909 44.194 45.100 0.004 0.000 1.210 224 G HN 0.060 nan 8.290 nan 0.000 0.557 225 I N 2.191 122.765 120.570 0.006 0.000 2.315 225 I HA 0.433 4.603 4.170 -0.000 0.000 0.291 225 I C -0.016 176.079 176.117 -0.036 0.000 1.006 225 I CA -0.159 61.134 61.300 -0.012 0.000 1.265 225 I CB 1.336 39.376 38.000 0.067 0.000 1.387 225 I HN 0.389 nan 8.210 nan 0.000 0.475 226 E N 6.711 126.862 120.200 -0.081 0.000 2.222 226 E HA 0.526 4.876 4.350 -0.000 0.000 0.267 226 E C -0.986 175.571 176.600 -0.070 0.000 0.884 226 E CA -0.980 55.381 56.400 -0.064 0.000 0.764 226 E CB 2.382 32.040 29.700 -0.070 0.000 1.169 226 E HN 0.461 nan 8.360 nan 0.000 0.413 227 R N 2.450 122.925 120.500 -0.042 0.000 2.445 227 R HA 0.525 4.865 4.340 -0.000 0.000 0.308 227 R C -0.545 175.741 176.300 -0.024 0.000 0.961 227 R CA -0.784 55.294 56.100 -0.037 0.000 0.862 227 R CB 1.244 31.536 30.300 -0.013 0.000 1.144 227 R HN 0.376 nan 8.270 nan 0.000 0.447 228 I N 3.554 124.109 120.570 -0.025 0.000 2.466 228 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 228 I C -2.414 173.747 176.117 0.073 0.000 1.026 228 I CA -3.182 58.127 61.300 0.016 0.000 1.078 228 I CB 1.688 39.694 38.000 0.011 0.000 1.249 228 I HN 0.259 nan 8.210 nan 0.000 0.429 229 P HA 0.100 nan 4.420 nan 0.000 0.268 229 P C 1.007 178.431 177.300 0.206 0.000 1.205 229 P CA 0.045 63.221 63.100 0.127 0.000 0.771 229 P CB 0.717 32.474 31.700 0.095 0.000 0.858 230 S N 1.768 117.620 115.700 0.255 0.000 2.399 230 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 230 S C 2.129 176.794 174.600 0.109 0.000 1.022 230 S CA 1.269 59.610 58.200 0.235 0.000 0.983 230 S CB -1.534 61.713 63.200 0.077 0.000 0.803 230 S HN 0.547 nan 8.310 nan 0.000 0.480 231 G N 2.167 111.047 108.800 0.134 0.000 2.509 231 G HA2 0.018 3.978 3.960 -0.000 0.000 0.218 231 G HA3 0.018 3.978 3.960 -0.000 0.000 0.218 231 G C 1.322 176.445 174.900 0.372 0.000 1.124 231 G CA 0.805 46.021 45.100 0.193 0.000 0.776 231 G HN 0.841 nan 8.290 nan 0.000 0.547 232 I N -2.341 118.371 120.570 0.237 0.000 3.928 232 I HA 0.386 4.556 4.170 -0.000 0.000 0.335 232 I C -0.132 175.943 176.117 -0.069 0.000 1.325 232 I CA -0.750 60.623 61.300 0.122 0.000 1.107 232 I CB -0.033 37.997 38.000 0.050 0.000 1.014 232 I HN -0.185 nan 8.210 nan 0.000 0.400 233 C N 1.865 121.194 119.300 0.047 0.000 2.349 233 C HA 0.388 4.848 4.460 -0.000 0.000 0.348 233 C C 1.888 176.825 174.990 -0.088 0.000 1.223 233 C CA -0.378 58.639 59.018 -0.001 0.000 1.746 233 C CB -0.138 27.691 27.740 0.147 0.000 2.360 233 C HN 0.547 nan 8.230 nan 0.000 0.533 234 I N 1.443 121.860 120.570 -0.256 0.000 2.400 234 I HA 0.005 4.175 4.170 -0.000 0.000 0.248 234 I C 1.131 177.291 176.117 0.071 0.000 1.109 234 I CA 1.182 62.330 61.300 -0.253 0.000 1.425 234 I CB -0.072 37.708 38.000 -0.367 0.000 1.094 234 I HN 0.694 nan 8.210 nan 0.000 0.425 235 H N 0.394 119.439 119.070 -0.041 0.000 3.026 235 H HA 0.404 4.960 4.556 -0.000 0.000 0.352 235 H C -1.770 173.578 175.328 0.034 0.000 1.090 235 H CA -0.443 55.613 56.048 0.012 0.000 1.268 235 H CB 2.425 32.189 29.762 0.002 0.000 1.816 235 H HN -0.263 nan 8.280 nan 0.000 0.518 236 V N 5.767 125.412 119.914 -0.450 0.000 2.376 236 V HA 0.425 4.545 4.120 -0.000 0.000 0.287 236 V C 0.080 175.923 176.094 -0.419 0.000 1.015 236 V CA -0.540 61.595 62.300 -0.276 0.000 0.834 236 V CB 1.311 33.121 31.823 -0.021 0.000 1.001 236 V HN 0.693 nan 8.190 nan 0.000 0.428 237 R N 0.000 120.327 120.500 -0.288 0.000 2.786 237 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 237 R CA 0.000 56.017 56.100 -0.139 0.000 0.921 237 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 237 R HN 0.000 nan 8.270 nan 0.000 0.535