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 3p1t_1_C DATA FIRST_RESID 14 DATA SEQUENCE AAQAVCLAFN ENPEAVEPRV QAAIAAAAAR INRYPFDAEP RVXRKLAEHF DATA SEQUENCE SCPEDNLXLV RGIDECFDRI SAEFSSXRFV TAWPGFDGYR ARIAVSGLRH DATA SEQUENCE FEIGLTDDLL LDPNDLAQVS RDDCVVLANP SNPTGQALSA GELDQLRQRA DATA SEQUENCE GKLLIDETYV DYSSFRARGL AYGENELVFR SFSKSYGLAG LRLGALFGPS DATA SEQUENCE ELIAAXKRKQ WFCNVGTLDL HALEAALDND RAREAHIAKT LAQRRRVADA DATA SEQUENCE LRGLGYRVAS SEANFVLVEN AAGERTLRFL RERGIQVKDA GQFGLHHHIR DATA SEQUENCE ISIGREEDND RLLAALAEYS D 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.586 177.584 0.003 0.000 1.274 14 A CA 0.000 52.038 52.037 0.003 0.000 0.836 14 A CB 0.000 19.002 19.000 0.003 0.000 0.831 15 A N 3.555 126.375 122.820 0.001 0.000 2.539 15 A HA 0.543 4.863 4.320 -0.001 0.000 0.306 15 A C 0.587 178.171 177.584 -0.001 0.000 1.392 15 A CA -0.130 51.907 52.037 -0.000 0.000 1.060 15 A CB -0.098 18.900 19.000 -0.003 0.000 1.134 15 A HN 0.741 nan 8.150 nan 0.000 0.542 16 Q N 1.018 120.819 119.800 0.002 0.000 2.407 16 Q HA 0.487 4.827 4.340 -0.001 0.000 0.214 16 Q C 0.538 176.540 176.000 0.003 0.000 1.043 16 Q CA -0.029 55.777 55.803 0.004 0.000 0.983 16 Q CB 0.704 29.447 28.738 0.008 0.000 1.211 16 Q HN 0.764 nan 8.270 nan 0.000 0.564 17 A N 0.456 123.279 122.820 0.005 0.000 2.386 17 A HA 0.435 4.755 4.320 -0.001 0.000 0.248 17 A C -0.426 177.165 177.584 0.011 0.000 1.082 17 A CA -0.380 51.661 52.037 0.006 0.000 0.789 17 A CB 0.527 19.534 19.000 0.011 0.000 1.025 17 A HN 0.358 nan 8.150 nan 0.000 0.490 18 V N 1.034 120.953 119.914 0.008 0.000 2.577 18 V HA 0.337 4.456 4.120 -0.001 0.000 0.303 18 V C -0.533 175.567 176.094 0.011 0.000 1.042 18 V CA -0.608 61.699 62.300 0.011 0.000 0.872 18 V CB 1.357 33.182 31.823 0.003 0.000 0.998 18 V HN 1.028 nan 8.190 nan 0.000 0.423 19 C N 7.201 126.518 119.300 0.029 0.000 2.239 19 C HA 0.635 5.094 4.460 -0.001 0.000 0.323 19 C C 0.432 175.430 174.990 0.014 0.000 1.205 19 C CA -0.307 58.730 59.018 0.032 0.000 1.584 19 C CB -0.972 26.832 27.740 0.106 0.000 2.201 19 C HN 0.886 nan 8.230 nan 0.000 0.475 20 L N 5.745 126.942 121.223 -0.043 0.000 3.096 20 L HA 0.351 4.691 4.340 -0.001 0.000 0.272 20 L C 1.161 177.950 176.870 -0.136 0.000 1.311 20 L CA 0.054 54.863 54.840 -0.052 0.000 0.943 20 L CB 0.006 42.041 42.059 -0.041 0.000 1.348 20 L HN 0.802 nan 8.230 nan 0.000 0.562 21 A N -0.870 121.793 122.820 -0.262 0.000 2.287 21 A HA 0.343 4.663 4.320 -0.001 0.000 0.214 21 A C 0.873 178.018 177.584 -0.731 0.000 1.228 21 A CA 0.265 51.964 52.037 -0.564 0.000 0.939 21 A CB 0.236 18.712 19.000 -0.872 0.000 0.992 21 A HN 0.333 nan 8.150 nan 0.000 0.502 22 F N 0.378 120.361 119.950 0.056 0.000 2.735 22 F HA 0.278 4.805 4.527 -0.001 0.000 0.308 22 F C 0.429 176.302 175.800 0.121 0.000 1.112 22 F CA -0.841 57.210 58.000 0.085 0.000 1.235 22 F CB 0.150 39.200 39.000 0.083 0.000 1.027 22 F HN 0.110 nan 8.300 nan 0.000 0.528 23 N N 1.158 119.983 118.700 0.209 0.000 2.725 23 N HA -0.233 4.507 4.740 -0.001 0.000 0.249 23 N C -0.242 175.436 175.510 0.279 0.000 1.103 23 N CA 0.806 54.015 53.050 0.264 0.000 0.707 23 N CB -1.321 37.409 38.487 0.405 0.000 1.043 23 N HN 0.496 nan 8.380 nan 0.000 0.553 24 E N 0.406 120.749 120.200 0.239 0.000 2.373 24 E HA 0.140 4.490 4.350 -0.001 0.000 0.263 24 E C 0.687 177.389 176.600 0.170 0.000 1.073 24 E CA -0.672 55.847 56.400 0.199 0.000 0.894 24 E CB 0.535 30.342 29.700 0.179 0.000 1.008 24 E HN 0.133 nan 8.360 nan 0.000 0.420 25 N N 3.046 121.815 118.700 0.115 0.000 2.431 25 N HA 0.008 4.748 4.740 -0.001 0.000 0.265 25 N C -1.728 173.799 175.510 0.028 0.000 1.184 25 N CA -1.272 51.779 53.050 0.002 0.000 0.943 25 N CB 0.810 39.182 38.487 -0.192 0.000 1.080 25 N HN 0.284 nan 8.380 nan 0.000 0.477 26 P HA 0.071 nan 4.420 nan 0.000 0.240 26 P C -0.276 177.054 177.300 0.051 0.000 1.190 26 P CA 0.403 63.548 63.100 0.074 0.000 0.781 26 P CB 0.485 32.242 31.700 0.096 0.000 0.931 27 E N 0.911 121.130 120.200 0.031 0.000 2.392 27 E HA 0.327 4.677 4.350 -0.001 0.000 0.259 27 E C 0.465 177.071 176.600 0.010 0.000 1.108 27 E CA -0.300 56.115 56.400 0.025 0.000 0.916 27 E CB 0.366 30.076 29.700 0.017 0.000 0.989 27 E HN 0.070 nan 8.360 nan 0.000 0.432 28 A N 1.425 124.254 122.820 0.015 0.000 2.407 28 A HA 0.218 4.538 4.320 -0.001 0.000 0.248 28 A C 0.088 177.675 177.584 0.004 0.000 1.082 28 A CA -0.567 51.477 52.037 0.011 0.000 0.785 28 A CB 0.304 19.312 19.000 0.013 0.000 1.020 28 A HN 0.333 nan 8.150 nan 0.000 0.489 29 V N 3.712 123.629 119.914 0.005 0.000 2.529 29 V HA 0.018 4.137 4.120 -0.001 0.000 0.292 29 V C 0.736 176.832 176.094 0.003 0.000 1.028 29 V CA -0.200 62.101 62.300 0.003 0.000 1.074 29 V CB 0.064 31.891 31.823 0.005 0.000 0.958 29 V HN 0.880 nan 8.190 nan 0.000 0.481 30 E N 6.861 127.062 120.200 0.002 0.000 2.481 30 E HA -0.013 4.337 4.350 -0.001 0.000 0.263 30 E C -1.456 175.145 176.600 0.003 0.000 0.992 30 E CA -1.338 55.063 56.400 0.003 0.000 0.938 30 E CB 0.691 30.392 29.700 0.002 0.000 0.933 30 E HN 0.422 nan 8.360 nan 0.000 0.453 31 P HA -0.105 nan 4.420 nan 0.000 0.215 31 P C 1.125 178.425 177.300 0.001 0.000 1.153 31 P CA 1.262 64.363 63.100 0.002 0.000 0.853 31 P CB 0.220 31.921 31.700 0.002 0.000 0.788 32 R N -0.622 119.880 120.500 0.002 0.000 2.120 32 R HA -0.061 4.279 4.340 -0.001 0.000 0.234 32 R C 2.025 178.327 176.300 0.003 0.000 1.123 32 R CA 1.098 57.200 56.100 0.002 0.000 0.975 32 R CB -0.995 29.306 30.300 0.003 0.000 0.866 32 R HN 0.139 nan 8.270 nan 0.000 0.446 33 V N 1.071 120.987 119.914 0.002 0.000 2.379 33 V HA -0.229 3.891 4.120 -0.001 0.000 0.245 33 V C 2.249 178.344 176.094 0.002 0.000 1.044 33 V CA 1.641 63.943 62.300 0.003 0.000 1.036 33 V CB -0.456 31.369 31.823 0.003 0.000 0.664 33 V HN 0.351 nan 8.190 nan 0.000 0.453 34 Q N 0.027 119.828 119.800 0.001 0.000 2.079 34 Q HA -0.136 4.203 4.340 -0.001 0.000 0.200 34 Q C 2.452 178.448 176.000 -0.006 0.000 0.974 34 Q CA 1.687 57.489 55.803 -0.002 0.000 0.840 34 Q CB -0.397 28.340 28.738 -0.002 0.000 0.898 34 Q HN 0.660 nan 8.270 nan 0.000 0.430 35 A N 1.299 124.116 122.820 -0.005 0.000 1.902 35 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 35 A C 2.333 179.910 177.584 -0.012 0.000 1.181 35 A CA 1.542 53.573 52.037 -0.009 0.000 0.623 35 A CB -0.736 18.261 19.000 -0.006 0.000 0.818 35 A HN 0.389 nan 8.150 nan 0.000 0.443 36 A N -0.059 122.761 122.820 -0.000 0.000 1.940 36 A HA -0.100 4.220 4.320 -0.001 0.000 0.219 36 A C 2.109 179.688 177.584 -0.007 0.000 1.176 36 A CA 1.586 53.631 52.037 0.012 0.000 0.631 36 A CB -0.592 18.433 19.000 0.042 0.000 0.814 36 A HN 0.517 nan 8.150 nan 0.000 0.446 37 I N -0.391 120.176 120.570 -0.006 0.000 2.202 37 I HA -0.235 3.935 4.170 -0.001 0.000 0.242 37 I C 2.968 179.056 176.117 -0.049 0.000 1.091 37 I CA 0.994 62.283 61.300 -0.019 0.000 1.368 37 I CB -0.388 37.607 38.000 -0.008 0.000 1.058 37 I HN 0.333 nan 8.210 nan 0.000 0.410 38 A N 0.766 123.562 122.820 -0.040 0.000 1.978 38 A HA -0.197 4.123 4.320 -0.001 0.000 0.220 38 A C 2.483 180.028 177.584 -0.064 0.000 1.170 38 A CA 2.046 54.057 52.037 -0.044 0.000 0.636 38 A CB -0.757 18.225 19.000 -0.031 0.000 0.810 38 A HN 0.462 nan 8.150 nan 0.000 0.448 39 A N -0.517 122.256 122.820 -0.078 0.000 1.930 39 A HA 0.324 4.643 4.320 -0.001 0.000 0.215 39 A C 2.421 179.900 177.584 -0.175 0.000 1.176 39 A CA 1.576 53.552 52.037 -0.103 0.000 0.632 39 A CB -0.811 18.137 19.000 -0.087 0.000 0.819 39 A HN 1.014 nan 8.150 nan 0.000 0.445 40 A N -0.144 122.524 122.820 -0.253 0.000 2.014 40 A HA 0.276 4.596 4.320 -0.001 0.000 0.218 40 A C 2.348 179.812 177.584 -0.201 0.000 1.163 40 A CA 1.548 53.357 52.037 -0.381 0.000 0.652 40 A CB -0.756 17.953 19.000 -0.486 0.000 0.808 40 A HN 0.964 nan 8.150 nan 0.000 0.449 41 A N -0.061 122.682 122.820 -0.128 0.000 2.024 41 A HA 0.152 4.472 4.320 -0.001 0.000 0.220 41 A C 2.270 179.804 177.584 -0.083 0.000 1.164 41 A CA 1.764 53.749 52.037 -0.087 0.000 0.643 41 A CB -0.693 18.269 19.000 -0.064 0.000 0.806 41 A HN 1.045 nan 8.150 nan 0.000 0.451 42 A N -1.131 121.637 122.820 -0.088 0.000 2.206 42 A HA 0.097 4.417 4.320 -0.001 0.000 0.211 42 A C 1.903 179.443 177.584 -0.073 0.000 1.158 42 A CA 0.736 52.730 52.037 -0.071 0.000 0.761 42 A CB -0.185 18.777 19.000 -0.063 0.000 0.801 42 A HN 0.496 nan 8.150 nan 0.000 0.473 43 R N -0.413 120.031 120.500 -0.094 0.000 2.508 43 R HA 0.238 4.578 4.340 -0.001 0.000 0.300 43 R C 1.367 177.611 176.300 -0.094 0.000 0.970 43 R CA 0.303 56.351 56.100 -0.088 0.000 1.102 43 R CB -0.044 30.194 30.300 -0.104 0.000 1.246 43 R HN 0.731 nan 8.270 nan 0.000 0.539 44 I N -0.201 120.311 120.570 -0.096 0.000 2.916 44 I HA -0.154 4.016 4.170 -0.001 0.000 0.267 44 I C 1.361 177.399 176.117 -0.132 0.000 1.263 44 I CA 1.051 62.288 61.300 -0.104 0.000 1.471 44 I CB -0.295 37.653 38.000 -0.086 0.000 1.089 44 I HN 0.046 nan 8.210 nan 0.000 0.468 45 N N 1.729 120.357 118.700 -0.120 0.000 2.494 45 N HA -0.065 4.675 4.740 -0.001 0.000 0.182 45 N C 0.431 175.826 175.510 -0.191 0.000 1.076 45 N CA 0.498 53.466 53.050 -0.137 0.000 0.908 45 N CB -0.081 38.353 38.487 -0.088 0.000 0.967 45 N HN 0.402 nan 8.380 nan 0.000 0.449 46 R N 0.317 120.707 120.500 -0.183 0.000 2.711 46 R HA 0.265 4.605 4.340 -0.001 0.000 0.284 46 R C -0.792 175.347 176.300 -0.267 0.000 0.968 46 R CA -0.844 55.147 56.100 -0.181 0.000 0.924 46 R CB 0.499 30.772 30.300 -0.045 0.000 1.162 46 R HN 0.049 nan 8.270 nan 0.000 0.465 47 Y N 2.457 122.629 120.300 -0.214 0.000 2.610 47 Y HA 0.065 4.614 4.550 -0.000 0.000 0.332 47 Y C -1.044 174.566 175.900 -0.484 0.000 1.201 47 Y CA -1.132 56.673 58.100 -0.491 0.000 1.465 47 Y CB 0.210 38.088 38.460 -0.970 0.000 1.283 47 Y HN 0.308 nan 8.280 nan 0.000 0.563 48 P HA 0.058 nan 4.420 nan 0.000 0.220 48 P C 0.118 177.404 177.300 -0.024 0.000 1.806 48 P CA 0.142 63.196 63.100 -0.077 0.000 0.976 48 P CB -0.525 31.149 31.700 -0.043 0.000 1.952 49 F N 0.672 120.691 119.950 0.114 0.000 2.293 49 F HA -0.097 4.430 4.527 -0.001 0.000 0.300 49 F C 1.868 177.703 175.800 0.058 0.000 1.086 49 F CA 1.324 59.380 58.000 0.093 0.000 1.375 49 F CB -0.542 38.524 39.000 0.109 0.000 1.045 49 F HN 0.128 nan 8.300 nan 0.000 0.516 50 D N -0.766 119.767 120.400 0.221 0.000 2.324 50 D HA 0.106 4.746 4.640 -0.001 0.000 0.212 50 D C 2.318 178.661 176.300 0.072 0.000 0.984 50 D CA 0.961 55.041 54.000 0.133 0.000 0.885 50 D CB -0.195 40.675 40.800 0.116 0.000 0.996 50 D HN 0.199 nan 8.370 nan 0.000 0.505 51 A N 1.290 124.140 122.820 0.050 0.000 1.929 51 A HA -0.168 4.152 4.320 -0.001 0.000 0.216 51 A C 2.073 179.614 177.584 -0.071 0.000 1.176 51 A CA 1.356 53.365 52.037 -0.047 0.000 0.628 51 A CB -0.383 18.568 19.000 -0.082 0.000 0.816 51 A HN 0.186 nan 8.150 nan 0.000 0.444 52 E N 0.026 120.211 120.200 -0.025 0.000 2.023 52 E HA -0.162 4.188 4.350 -0.001 0.000 0.196 52 E C -0.565 176.027 176.600 -0.013 0.000 1.003 52 E CA 1.534 57.917 56.400 -0.029 0.000 0.809 52 E CB -0.594 29.105 29.700 -0.002 0.000 0.755 52 E HN 0.477 nan 8.360 nan 0.000 0.449 53 P HA -0.166 nan 4.420 nan 0.000 0.218 53 P C 1.290 178.592 177.300 0.003 0.000 1.149 53 P CA 1.158 64.269 63.100 0.018 0.000 0.817 53 P CB -0.183 31.539 31.700 0.037 0.000 0.785 54 R N 0.249 120.744 120.500 -0.008 0.000 2.073 54 R HA -0.031 4.309 4.340 -0.001 0.000 0.234 54 R C 0.956 177.230 176.300 -0.043 0.000 1.134 54 R CA 0.920 57.007 56.100 -0.021 0.000 0.952 54 R CB -0.546 29.736 30.300 -0.029 0.000 0.850 54 R HN -0.006 nan 8.270 nan 0.000 0.433 58 K N 1.477 121.894 120.400 0.028 0.000 2.057 58 K HA 0.061 4.380 4.320 -0.001 0.000 0.207 58 K C 1.813 178.461 176.600 0.081 0.000 1.049 58 K CA 1.322 57.626 56.287 0.028 0.000 0.931 58 K CB -0.170 32.314 32.500 -0.028 0.000 0.714 58 K HN 0.075 nan 8.250 nan 0.000 0.440 59 L N -0.222 121.062 121.223 0.102 0.000 2.017 59 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 59 L C 2.345 179.453 176.870 0.398 0.000 1.073 59 L CA 1.437 56.435 54.840 0.263 0.000 0.745 59 L CB -0.570 41.621 42.059 0.220 0.000 0.894 59 L HN 0.214 nan 8.230 nan 0.000 0.432 60 A N -0.319 122.653 122.820 0.254 0.000 1.908 60 A HA -0.255 4.065 4.320 -0.001 0.000 0.218 60 A C 2.169 179.882 177.584 0.215 0.000 1.181 60 A CA 1.929 54.111 52.037 0.241 0.000 0.627 60 A CB -0.460 18.628 19.000 0.147 0.000 0.818 60 A HN 0.434 nan 8.150 nan 0.000 0.445 61 E N -1.640 118.654 120.200 0.157 0.000 2.047 61 E HA -0.195 4.154 4.350 -0.001 0.000 0.191 61 E C 1.963 178.618 176.600 0.092 0.000 0.987 61 E CA 1.305 57.768 56.400 0.106 0.000 0.799 61 E CB -0.245 29.502 29.700 0.077 0.000 0.752 61 E HN 0.830 nan 8.360 nan 0.000 0.449 62 H N -0.840 118.227 119.070 -0.004 0.000 2.319 62 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 62 H C 1.144 176.327 175.328 -0.242 0.000 1.092 62 H CA 1.825 57.777 56.048 -0.160 0.000 1.302 62 H CB -0.040 29.558 29.762 -0.273 0.000 1.373 62 H HN 0.110 nan 8.280 nan 0.000 0.497 63 F N -0.052 119.991 119.950 0.156 0.000 2.765 63 F HA 0.202 4.729 4.527 -0.001 0.000 0.302 63 F C 0.933 176.738 175.800 0.008 0.000 1.111 63 F CA 0.592 58.627 58.000 0.057 0.000 1.359 63 F CB 0.139 39.231 39.000 0.154 0.000 1.097 63 F HN -0.085 nan 8.300 nan 0.000 0.577 64 S N 0.417 116.208 115.700 0.151 0.000 3.628 64 S HA -0.203 4.267 4.470 -0.001 0.000 0.373 64 S C -0.039 174.646 174.600 0.141 0.000 0.968 64 S CA 0.421 58.683 58.200 0.102 0.000 1.215 64 S CB -2.137 61.086 63.200 0.038 0.000 0.912 64 S HN 0.601 nan 8.310 nan 0.000 0.495 65 C N -1.813 117.605 119.300 0.197 0.000 3.171 65 C HA 0.933 5.393 4.460 -0.001 0.000 0.308 65 C C -2.928 172.173 174.990 0.185 0.000 1.334 65 C CA -2.370 56.777 59.018 0.215 0.000 1.473 65 C CB 0.891 28.803 27.740 0.286 0.000 1.866 65 C HN 0.260 nan 8.230 nan 0.000 0.465 66 P HA 0.256 nan 4.420 nan 0.000 0.272 66 P C 0.531 177.893 177.300 0.104 0.000 1.223 66 P CA 0.120 63.291 63.100 0.119 0.000 0.784 66 P CB 0.479 32.243 31.700 0.106 0.000 0.923 67 E N 0.875 121.121 120.200 0.078 0.000 2.265 67 E HA -0.217 4.132 4.350 -0.001 0.000 0.196 67 E C 0.286 176.898 176.600 0.020 0.000 0.996 67 E CA 1.228 57.659 56.400 0.052 0.000 0.832 67 E CB -0.140 29.586 29.700 0.043 0.000 0.756 67 E HN 0.452 nan 8.360 nan 0.000 0.491 68 D N -0.301 120.115 120.400 0.028 0.000 2.310 68 D HA -0.087 4.552 4.640 -0.001 0.000 0.212 68 D C 0.673 176.967 176.300 -0.010 0.000 0.965 68 D CA 0.784 54.792 54.000 0.013 0.000 0.879 68 D CB 0.032 40.851 40.800 0.032 0.000 0.921 68 D HN 0.197 nan 8.370 nan 0.000 0.510 69 N N -0.529 118.159 118.700 -0.019 0.000 2.203 69 N HA 0.223 4.963 4.740 -0.001 0.000 0.207 69 N C -0.413 174.977 175.510 -0.201 0.000 1.130 69 N CA -0.147 52.834 53.050 -0.116 0.000 0.861 69 N CB 0.598 39.012 38.487 -0.122 0.000 1.005 69 N HN 0.154 nan 8.380 nan 0.000 0.507 73 V N 2.050 121.967 119.914 0.004 0.000 3.102 73 V HA 0.716 4.836 4.120 -0.001 0.000 0.312 73 V C 0.002 176.134 176.094 0.064 0.000 1.135 73 V CA -1.054 61.255 62.300 0.016 0.000 1.022 73 V CB 1.951 33.799 31.823 0.042 0.000 1.056 73 V HN 0.795 nan 8.190 nan 0.000 0.436 74 R N 1.942 122.458 120.500 0.027 0.000 4.164 74 R HA 0.540 4.880 4.340 -0.001 0.000 0.195 74 R C 0.740 177.089 176.300 0.081 0.000 1.712 74 R CA 1.243 57.375 56.100 0.053 0.000 1.457 74 R CB -0.725 29.593 30.300 0.030 0.000 1.387 74 R HN 1.933 nan 8.270 nan 0.000 0.785 75 G N 1.553 110.449 108.800 0.161 0.000 2.697 75 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.240 75 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.240 75 G C 0.464 175.388 174.900 0.039 0.000 1.346 75 G CA -0.207 45.023 45.100 0.215 0.000 0.887 75 G HN 0.433 nan 8.290 nan 0.000 0.569 76 I N 0.445 120.909 120.570 -0.178 0.000 2.493 76 I HA 0.033 4.203 4.170 -0.001 0.000 0.254 76 I C 2.084 178.135 176.117 -0.111 0.000 1.160 76 I CA 2.315 63.301 61.300 -0.524 0.000 1.445 76 I CB -0.491 37.265 38.000 -0.406 0.000 1.086 76 I HN 0.515 nan 8.210 nan 0.000 0.433 77 D N 0.296 120.693 120.400 -0.004 0.000 2.084 77 D HA -0.245 4.395 4.640 -0.001 0.000 0.194 77 D C 2.097 178.412 176.300 0.024 0.000 0.990 77 D CA 1.595 55.616 54.000 0.035 0.000 0.826 77 D CB -0.239 40.577 40.800 0.027 0.000 0.971 77 D HN 0.529 nan 8.370 nan 0.000 0.453 78 E N -0.072 120.112 120.200 -0.027 0.000 2.077 78 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 78 E C 2.095 178.652 176.600 -0.073 0.000 0.989 78 E CA 1.129 57.479 56.400 -0.084 0.000 0.800 78 E CB -0.211 29.414 29.700 -0.125 0.000 0.746 78 E HN 0.286 nan 8.360 nan 0.000 0.452 79 C N 0.042 119.302 119.300 -0.067 0.000 2.393 79 C HA -0.204 4.256 4.460 -0.001 0.000 0.276 79 C C 2.456 177.423 174.990 -0.039 0.000 1.215 79 C CA 1.292 60.264 59.018 -0.076 0.000 1.743 79 C CB -1.475 26.133 27.740 -0.221 0.000 2.044 79 C HN 0.679 nan 8.230 nan 0.000 0.464 80 F N 1.630 121.524 119.950 -0.094 0.000 2.134 80 F HA -0.049 4.478 4.527 -0.000 0.000 0.299 80 F C 2.048 177.800 175.800 -0.079 0.000 1.097 80 F CA 2.393 60.367 58.000 -0.043 0.000 1.264 80 F CB -0.515 38.497 39.000 0.020 0.000 1.001 80 F HN 0.251 nan 8.300 nan 0.000 0.479 81 D N -0.181 120.273 120.400 0.090 0.000 2.097 81 D HA -0.124 4.516 4.640 -0.001 0.000 0.195 81 D C 2.403 178.634 176.300 -0.115 0.000 0.989 81 D CA 1.203 55.200 54.000 -0.006 0.000 0.827 81 D CB -0.295 40.498 40.800 -0.012 0.000 0.966 81 D HN 0.253 nan 8.370 nan 0.000 0.456 82 R N 0.102 120.522 120.500 -0.133 0.000 2.115 82 R HA 0.036 4.375 4.340 -0.001 0.000 0.230 82 R C 2.467 178.654 176.300 -0.189 0.000 1.111 82 R CA 0.448 56.451 56.100 -0.161 0.000 0.976 82 R CB -0.218 29.982 30.300 -0.166 0.000 0.870 82 R HN 0.300 nan 8.270 nan 0.000 0.445 83 I N 0.920 121.379 120.570 -0.185 0.000 2.233 83 I HA -0.258 3.911 4.170 -0.001 0.000 0.243 83 I C 2.613 178.626 176.117 -0.172 0.000 1.093 83 I CA 1.537 62.730 61.300 -0.177 0.000 1.380 83 I CB -0.383 37.578 38.000 -0.065 0.000 1.067 83 I HN 0.181 nan 8.210 nan 0.000 0.413 84 S N 1.481 117.050 115.700 -0.218 0.000 2.399 84 S HA -0.138 4.332 4.470 -0.001 0.000 0.231 84 S C 2.194 176.747 174.600 -0.079 0.000 1.022 84 S CA 0.885 58.985 58.200 -0.167 0.000 0.983 84 S CB -0.576 62.216 63.200 -0.680 0.000 0.803 84 S HN 0.394 nan 8.310 nan 0.000 0.480 85 A N 1.562 124.298 122.820 -0.139 0.000 2.070 85 A HA -0.034 4.286 4.320 -0.001 0.000 0.220 85 A C 2.136 179.634 177.584 -0.143 0.000 1.159 85 A CA 1.335 53.307 52.037 -0.108 0.000 0.656 85 A CB -0.364 18.572 19.000 -0.108 0.000 0.800 85 A HN 0.507 nan 8.150 nan 0.000 0.453 86 E N -1.393 118.629 120.200 -0.296 0.000 2.400 86 E HA 0.078 4.428 4.350 -0.001 0.000 0.195 86 E C -0.391 175.928 176.600 -0.469 0.000 1.012 86 E CA 0.431 56.544 56.400 -0.477 0.000 0.875 86 E CB 0.037 29.259 29.700 -0.795 0.000 0.859 86 E HN 0.648 nan 8.360 nan 0.000 0.498 87 F N 0.420 120.415 119.950 0.074 0.000 2.841 87 F HA 0.159 4.686 4.527 -0.000 0.000 0.358 87 F C 1.459 177.375 175.800 0.194 0.000 1.261 87 F CA -0.569 57.486 58.000 0.090 0.000 1.233 87 F CB -0.104 38.918 39.000 0.036 0.000 1.008 87 F HN -0.171 nan 8.300 nan 0.000 0.507 88 S N -2.019 113.837 115.700 0.260 0.000 2.469 88 S HA -0.063 4.406 4.470 -0.001 0.000 0.238 88 S C 1.117 175.853 174.600 0.225 0.000 0.998 88 S CA 0.594 58.929 58.200 0.225 0.000 0.957 88 S CB -0.214 63.046 63.200 0.099 0.000 0.764 88 S HN 0.187 nan 8.310 nan 0.000 0.514 92 F N 3.552 123.616 119.950 0.191 0.000 2.410 92 F HA 0.404 4.931 4.527 -0.000 0.000 0.348 92 F C 0.263 176.276 175.800 0.356 0.000 1.106 92 F CA -0.243 57.892 58.000 0.225 0.000 1.163 92 F CB 1.833 40.971 39.000 0.229 0.000 1.129 92 F HN 0.065 nan 8.300 nan 0.000 0.516 93 V N 3.054 123.180 119.914 0.354 0.000 2.378 93 V HA 0.555 4.675 4.120 -0.001 0.000 0.288 93 V C -0.139 176.134 176.094 0.299 0.000 1.016 93 V CA -0.585 61.913 62.300 0.330 0.000 0.840 93 V CB 1.672 33.651 31.823 0.259 0.000 0.994 93 V HN 0.889 nan 8.190 nan 0.000 0.431 94 T N 1.958 116.707 114.554 0.327 0.000 2.907 94 T HA 0.880 5.229 4.350 -0.001 0.000 0.290 94 T C -0.207 174.651 174.700 0.263 0.000 1.066 94 T CA -0.541 61.757 62.100 0.331 0.000 1.012 94 T CB 2.099 71.267 68.868 0.499 0.000 1.184 94 T HN 0.909 nan 8.240 nan 0.000 0.522 95 A N 1.135 124.139 122.820 0.306 0.000 2.327 95 A HA 0.622 4.942 4.320 -0.001 0.000 0.283 95 A C -0.839 176.968 177.584 0.371 0.000 1.127 95 A CA -0.788 51.401 52.037 0.252 0.000 0.810 95 A CB 0.382 19.507 19.000 0.209 0.000 1.066 95 A HN 0.827 nan 8.150 nan 0.000 0.492 96 W N 4.039 125.362 121.300 0.038 0.000 3.216 96 W HA 0.377 5.037 4.660 -0.001 0.000 0.335 96 W C -3.242 173.284 176.519 0.012 0.000 1.077 96 W CA -1.967 55.397 57.345 0.032 0.000 1.252 96 W CB 1.868 31.329 29.460 0.003 0.000 1.312 96 W HN 0.488 nan 8.180 nan 0.000 0.446 97 P HA 0.409 nan 4.420 nan 0.000 0.269 97 P C 0.079 177.171 177.300 -0.346 0.000 1.209 97 P CA 0.885 63.494 63.100 -0.819 0.000 0.776 97 P CB 1.163 32.526 31.700 -0.561 0.000 0.876 98 G N 1.063 109.676 108.800 -0.311 0.000 2.321 98 G HA2 0.257 4.217 3.960 -0.001 0.000 0.296 98 G HA3 0.257 4.217 3.960 -0.001 0.000 0.296 98 G C -1.616 173.409 174.900 0.209 0.000 1.287 98 G CA -0.841 44.280 45.100 0.035 0.000 0.846 98 G HN 0.364 nan 8.290 nan 0.000 0.508 99 F N 2.131 122.149 119.950 0.113 0.000 2.608 99 F HA 0.232 4.758 4.527 -0.001 0.000 0.380 99 F C 1.662 177.582 175.800 0.200 0.000 1.083 99 F CA 0.269 58.327 58.000 0.096 0.000 1.266 99 F CB 0.948 39.876 39.000 -0.120 0.000 1.076 99 F HN 0.482 nan 8.300 nan 0.000 0.574 100 D N 2.881 123.088 120.400 -0.321 0.000 2.349 100 D HA 0.011 4.651 4.640 -0.001 0.000 0.215 100 D C 1.944 177.812 176.300 -0.719 0.000 1.016 100 D CA 0.816 54.673 54.000 -0.238 0.000 0.870 100 D CB -0.796 39.949 40.800 -0.092 0.000 0.917 100 D HN 0.673 nan 8.370 nan 0.000 0.524 101 G N 0.348 108.164 108.800 -1.640 0.000 2.422 101 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.218 101 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.218 101 G C 1.151 175.661 174.900 -0.650 0.000 1.146 101 G CA 0.731 45.173 45.100 -1.097 0.000 0.769 101 G HN 0.243 nan 8.290 nan 0.000 0.547 102 Y N 0.512 120.543 120.300 -0.448 0.000 2.181 102 Y HA 0.039 4.589 4.550 -0.000 0.000 0.288 102 Y C 2.923 178.432 175.900 -0.653 0.000 1.146 102 Y CA 0.763 58.462 58.100 -0.669 0.000 1.164 102 Y CB -0.720 37.565 38.460 -0.291 0.000 0.982 102 Y HN 0.034 nan 8.280 nan 0.000 0.515 103 R N 0.087 120.414 120.500 -0.288 0.000 2.091 103 R HA -0.196 4.143 4.340 -0.001 0.000 0.238 103 R C 2.490 178.602 176.300 -0.312 0.000 1.136 103 R CA 1.315 57.233 56.100 -0.304 0.000 0.959 103 R CB -0.614 29.509 30.300 -0.295 0.000 0.856 103 R HN 0.395 nan 8.270 nan 0.000 0.437 104 A N 0.960 123.592 122.820 -0.314 0.000 1.902 104 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 104 A C 2.039 179.485 177.584 -0.231 0.000 1.181 104 A CA 1.142 53.032 52.037 -0.246 0.000 0.623 104 A CB -0.271 18.590 19.000 -0.232 0.000 0.818 104 A HN 0.136 nan 8.150 nan 0.000 0.443 105 R N -0.622 119.687 120.500 -0.318 0.000 2.115 105 R HA 0.088 4.428 4.340 -0.001 0.000 0.226 105 R C 1.910 178.082 176.300 -0.214 0.000 1.100 105 R CA 1.017 56.959 56.100 -0.262 0.000 0.980 105 R CB -0.697 29.379 30.300 -0.372 0.000 0.875 105 R HN 0.626 nan 8.270 nan 0.000 0.445 106 I N 0.767 121.146 120.570 -0.317 0.000 2.394 106 I HA -0.190 3.979 4.170 -0.001 0.000 0.251 106 I C 2.305 178.335 176.117 -0.146 0.000 1.136 106 I CA 1.034 62.197 61.300 -0.227 0.000 1.425 106 I CB -0.234 37.531 38.000 -0.392 0.000 1.079 106 I HN 0.058 nan 8.210 nan 0.000 0.425 107 A N 0.195 122.924 122.820 -0.151 0.000 2.066 107 A HA -0.096 4.224 4.320 -0.001 0.000 0.218 107 A C 2.157 179.698 177.584 -0.072 0.000 1.157 107 A CA 1.608 53.583 52.037 -0.102 0.000 0.670 107 A CB -0.592 18.339 19.000 -0.114 0.000 0.804 107 A HN 0.378 nan 8.150 nan 0.000 0.453 108 V N -2.611 117.260 119.914 -0.071 0.000 3.621 108 V HA 0.118 4.237 4.120 -0.001 0.000 0.285 108 V C 1.568 177.646 176.094 -0.028 0.000 1.346 108 V CA 1.404 63.679 62.300 -0.041 0.000 1.104 108 V CB -0.220 31.583 31.823 -0.033 0.000 0.913 108 V HN 0.569 nan 8.190 nan 0.000 0.432 109 S N -0.478 115.200 115.700 -0.036 0.000 2.564 109 S HA 0.433 4.903 4.470 -0.001 0.000 0.231 109 S C 1.712 176.302 174.600 -0.016 0.000 1.067 109 S CA 0.803 58.987 58.200 -0.026 0.000 0.908 109 S CB 0.314 63.489 63.200 -0.043 0.000 0.809 109 S HN 1.844 nan 8.310 nan 0.000 0.491 110 G N 1.851 110.641 108.800 -0.017 0.000 2.256 110 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.272 110 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.272 110 G C -0.213 174.706 174.900 0.031 0.000 1.076 110 G CA 0.354 45.459 45.100 0.008 0.000 0.882 110 G HN 0.555 nan 8.290 nan 0.000 0.497 111 L N -0.838 120.399 121.223 0.024 0.000 2.439 111 L HA 0.521 4.860 4.340 -0.001 0.000 0.261 111 L C 1.508 178.477 176.870 0.166 0.000 1.153 111 L CA -0.951 53.943 54.840 0.089 0.000 0.808 111 L CB 0.595 42.641 42.059 -0.022 0.000 1.126 111 L HN 0.193 nan 8.230 nan 0.000 0.460 112 R N 0.538 121.183 120.500 0.241 0.000 2.590 112 R HA 0.195 4.535 4.340 -0.001 0.000 0.274 112 R C -0.557 175.968 176.300 0.376 0.000 1.061 112 R CA 0.063 56.313 56.100 0.249 0.000 1.081 112 R CB 0.280 30.700 30.300 0.200 0.000 0.984 112 R HN 0.541 nan 8.270 nan 0.000 0.448 113 H N 2.515 121.702 119.070 0.195 0.000 2.856 113 H HA 0.291 4.846 4.556 -0.001 0.000 0.355 113 H C -1.781 173.684 175.328 0.229 0.000 1.079 113 H CA -0.809 55.369 56.048 0.215 0.000 1.240 113 H CB 1.276 31.119 29.762 0.136 0.000 1.701 113 H HN 0.456 nan 8.280 nan 0.000 0.527 114 F N 3.643 123.565 119.950 -0.046 0.000 2.540 114 F HA 0.393 4.920 4.527 -0.000 0.000 0.317 114 F C -1.239 174.445 175.800 -0.193 0.000 1.104 114 F CA -0.461 57.464 58.000 -0.126 0.000 0.913 114 F CB 1.869 40.864 39.000 -0.008 0.000 1.170 114 F HN 0.532 nan 8.300 nan 0.000 0.450 115 E N 5.758 125.291 120.200 -1.111 0.000 2.199 115 E HA 0.458 4.808 4.350 -0.001 0.000 0.269 115 E C -1.068 175.070 176.600 -0.769 0.000 0.899 115 E CA -0.859 55.130 56.400 -0.686 0.000 0.772 115 E CB 2.642 32.117 29.700 -0.375 0.000 1.155 115 E HN 0.527 nan 8.360 nan 0.000 0.408 116 I N 2.506 122.909 120.570 -0.278 0.000 2.325 116 I HA 0.229 4.399 4.170 -0.001 0.000 0.291 116 I C 0.914 177.023 176.117 -0.013 0.000 1.019 116 I CA -0.240 61.003 61.300 -0.094 0.000 1.302 116 I CB 0.974 39.005 38.000 0.052 0.000 1.401 116 I HN 0.528 nan 8.210 nan 0.000 0.485 117 G N 6.669 115.464 108.800 -0.008 0.000 2.621 117 G HA2 0.599 4.559 3.960 -0.001 0.000 0.271 117 G HA3 0.599 4.559 3.960 -0.001 0.000 0.271 117 G C -0.449 174.466 174.900 0.025 0.000 1.236 117 G CA -0.605 44.510 45.100 0.025 0.000 0.958 117 G HN 0.453 nan 8.290 nan 0.000 0.512 118 L N -0.300 120.929 121.223 0.010 0.000 2.333 118 L HA 0.450 4.790 4.340 -0.001 0.000 0.269 118 L C 1.092 177.968 176.870 0.010 0.000 1.010 118 L CA -1.017 53.825 54.840 0.002 0.000 0.818 118 L CB 2.221 44.262 42.059 -0.030 0.000 1.306 118 L HN 0.770 nan 8.230 nan 0.000 0.430 119 T N -3.671 110.890 114.554 0.013 0.000 2.732 119 T HA 0.084 4.434 4.350 -0.001 0.000 0.287 119 T C 0.569 175.278 174.700 0.015 0.000 0.993 119 T CA -0.487 61.624 62.100 0.018 0.000 0.966 119 T CB 0.698 69.578 68.868 0.020 0.000 1.047 119 T HN 0.523 nan 8.240 nan 0.000 0.527 120 D N -0.083 120.330 120.400 0.022 0.000 2.269 120 D HA -0.020 4.620 4.640 -0.001 0.000 0.208 120 D C 1.387 177.703 176.300 0.027 0.000 0.963 120 D CA 0.742 54.759 54.000 0.029 0.000 0.864 120 D CB -0.194 40.626 40.800 0.033 0.000 0.936 120 D HN 0.590 nan 8.370 nan 0.000 0.505 121 D N 0.254 120.666 120.400 0.020 0.000 2.349 121 D HA 0.023 4.663 4.640 -0.001 0.000 0.224 121 D C 1.106 177.411 176.300 0.010 0.000 1.029 121 D CA 0.067 54.078 54.000 0.018 0.000 0.879 121 D CB 0.770 41.581 40.800 0.017 0.000 0.906 121 D HN 0.206 nan 8.370 nan 0.000 0.528 122 L N -0.728 120.494 121.223 -0.002 0.000 4.351 122 L HA -0.236 4.103 4.340 -0.001 0.000 0.410 122 L C -0.380 176.486 176.870 -0.006 0.000 1.150 122 L CA -0.001 54.826 54.840 -0.022 0.000 0.961 122 L CB -1.564 40.471 42.059 -0.039 0.000 2.130 122 L HN 0.072 nan 8.230 nan 0.000 0.787 123 L N 0.242 121.469 121.223 0.006 0.000 2.399 123 L HA 0.495 4.835 4.340 -0.001 0.000 0.265 123 L C 0.631 177.513 176.870 0.021 0.000 1.089 123 L CA -0.102 54.747 54.840 0.016 0.000 0.802 123 L CB 1.012 43.081 42.059 0.017 0.000 1.180 123 L HN 0.006 nan 8.230 nan 0.000 0.454 124 L N 1.739 122.980 121.223 0.031 0.000 2.499 124 L HA 0.032 4.372 4.340 -0.001 0.000 0.273 124 L C 0.286 177.180 176.870 0.040 0.000 1.195 124 L CA -0.108 54.756 54.840 0.041 0.000 0.882 124 L CB 0.003 42.092 42.059 0.051 0.000 1.133 124 L HN 0.532 nan 8.230 nan 0.000 0.483 125 D N 5.473 125.900 120.400 0.045 0.000 2.382 125 D HA 0.056 4.696 4.640 -0.001 0.000 0.259 125 D C -1.577 174.757 176.300 0.058 0.000 1.224 125 D CA -1.645 52.384 54.000 0.048 0.000 0.894 125 D CB 1.573 42.404 40.800 0.052 0.000 1.127 125 D HN 0.230 nan 8.370 nan 0.000 0.487 126 P HA -0.107 nan 4.420 nan 0.000 0.218 126 P C 0.932 178.265 177.300 0.055 0.000 1.148 126 P CA 0.791 63.919 63.100 0.045 0.000 0.822 126 P CB 0.327 32.047 31.700 0.033 0.000 0.784 127 N N -0.504 118.233 118.700 0.062 0.000 2.188 127 N HA -0.113 4.626 4.740 -0.001 0.000 0.184 127 N C 1.206 176.781 175.510 0.108 0.000 1.018 127 N CA 1.194 54.286 53.050 0.070 0.000 0.858 127 N CB -0.656 37.871 38.487 0.067 0.000 0.989 127 N HN 0.199 nan 8.380 nan 0.000 0.426 128 D N 0.875 121.364 120.400 0.147 0.000 2.162 128 D HA -0.055 4.585 4.640 -0.001 0.000 0.203 128 D C 2.030 178.478 176.300 0.247 0.000 0.967 128 D CA 0.207 54.368 54.000 0.268 0.000 0.840 128 D CB -0.235 40.695 40.800 0.216 0.000 0.972 128 D HN 0.067 nan 8.370 nan 0.000 0.482 129 L N 1.110 122.422 121.223 0.148 0.000 2.191 129 L HA -0.031 4.308 4.340 -0.001 0.000 0.212 129 L C 2.018 178.932 176.870 0.074 0.000 1.103 129 L CA 1.103 56.010 54.840 0.111 0.000 0.769 129 L CB -0.612 41.492 42.059 0.074 0.000 0.908 129 L HN -0.071 nan 8.230 nan 0.000 0.438 130 A N -1.705 121.150 122.820 0.059 0.000 2.119 130 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 130 A C 2.056 179.638 177.584 -0.004 0.000 1.153 130 A CA 0.994 53.046 52.037 0.024 0.000 0.692 130 A CB -0.363 18.650 19.000 0.021 0.000 0.799 130 A HN 0.620 nan 8.150 nan 0.000 0.458 131 Q N -0.496 119.300 119.800 -0.007 0.000 2.403 131 Q HA 0.153 4.493 4.340 -0.001 0.000 0.203 131 Q C -0.336 175.578 176.000 -0.143 0.000 0.932 131 Q CA -0.238 55.490 55.803 -0.125 0.000 0.945 131 Q CB 0.344 28.915 28.738 -0.278 0.000 1.045 131 Q HN 0.382 nan 8.270 nan 0.000 0.511 132 V N 2.116 122.010 119.914 -0.034 0.000 2.521 132 V HA 0.030 4.150 4.120 -0.001 0.000 0.286 132 V C 0.410 176.470 176.094 -0.056 0.000 1.034 132 V CA 0.137 62.423 62.300 -0.023 0.000 1.045 132 V CB 0.884 32.723 31.823 0.028 0.000 0.974 132 V HN 0.261 nan 8.190 nan 0.000 0.480 133 S N 6.321 121.975 115.700 -0.076 0.000 2.715 133 S HA 0.527 4.997 4.470 -0.001 0.000 0.307 133 S C 0.657 175.207 174.600 -0.084 0.000 1.119 133 S CA -0.955 57.198 58.200 -0.078 0.000 0.937 133 S CB 1.784 64.931 63.200 -0.088 0.000 1.150 133 S HN 0.504 nan 8.310 nan 0.000 0.521 134 R N 0.565 121.017 120.500 -0.081 0.000 2.339 134 R HA 0.070 4.410 4.340 -0.001 0.000 0.199 134 R C 0.013 176.246 176.300 -0.111 0.000 1.018 134 R CA 0.574 56.618 56.100 -0.092 0.000 1.036 134 R CB -0.668 29.588 30.300 -0.073 0.000 0.899 134 R HN 0.672 nan 8.270 nan 0.000 0.473 135 D N 0.433 120.770 120.400 -0.104 0.000 2.349 135 D HA 0.011 4.651 4.640 -0.001 0.000 0.215 135 D C -0.239 175.972 176.300 -0.148 0.000 1.016 135 D CA 0.503 54.438 54.000 -0.108 0.000 0.870 135 D CB 0.384 41.139 40.800 -0.075 0.000 0.917 135 D HN 0.071 nan 8.370 nan 0.000 0.524 136 D N 0.229 120.532 120.400 -0.162 0.000 2.163 136 D HA 0.107 4.746 4.640 -0.001 0.000 0.248 136 D C -0.415 175.711 176.300 -0.290 0.000 1.035 136 D CA -0.391 53.495 54.000 -0.191 0.000 0.872 136 D CB 2.339 43.080 40.800 -0.098 0.000 1.183 136 D HN -0.091 nan 8.370 nan 0.000 0.445 137 C N 3.294 122.330 119.300 -0.440 0.000 2.239 137 C HA 0.436 4.896 4.460 -0.001 0.000 0.323 137 C C -0.394 174.441 174.990 -0.258 0.000 1.205 137 C CA -0.411 58.302 59.018 -0.508 0.000 1.584 137 C CB -1.027 26.149 27.740 -0.940 0.000 2.201 137 C HN 0.299 nan 8.230 nan 0.000 0.475 138 V N 7.228 127.070 119.914 -0.120 0.000 2.406 138 V HA 0.385 4.504 4.120 -0.001 0.000 0.272 138 V C 0.071 176.174 176.094 0.015 0.000 1.043 138 V CA -0.192 62.105 62.300 -0.004 0.000 0.915 138 V CB 1.400 33.230 31.823 0.012 0.000 0.988 138 V HN 0.663 nan 8.190 nan 0.000 0.466 139 V N 7.386 127.330 119.914 0.051 0.000 2.326 139 V HA 0.521 4.641 4.120 -0.001 0.000 0.281 139 V C -0.283 175.768 176.094 -0.072 0.000 1.015 139 V CA -0.280 61.994 62.300 -0.043 0.000 0.823 139 V CB 1.207 32.982 31.823 -0.080 0.000 1.009 139 V HN 0.653 nan 8.190 nan 0.000 0.436 140 L N 3.559 124.797 121.223 0.026 0.000 2.388 140 L HA 0.880 5.219 4.340 -0.001 0.000 0.264 140 L C 0.180 177.185 176.870 0.224 0.000 0.998 140 L CA -0.781 54.147 54.840 0.146 0.000 0.817 140 L CB 2.257 44.396 42.059 0.133 0.000 1.338 140 L HN 0.631 nan 8.230 nan 0.000 0.414 141 A N 1.664 124.681 122.820 0.328 0.000 2.289 141 A HA 0.619 4.939 4.320 -0.001 0.000 0.298 141 A C -0.644 177.100 177.584 0.267 0.000 1.208 141 A CA -0.263 51.971 52.037 0.330 0.000 0.845 141 A CB 0.330 19.548 19.000 0.363 0.000 1.125 141 A HN 0.663 nan 8.150 nan 0.000 0.517 142 N N 2.812 121.679 118.700 0.278 0.000 2.540 142 N HA 0.509 5.249 4.740 -0.001 0.000 0.275 142 N C -3.182 172.583 175.510 0.424 0.000 1.053 142 N CA -1.679 51.548 53.050 0.295 0.000 0.876 142 N CB 2.137 40.747 38.487 0.205 0.000 1.284 142 N HN 0.234 nan 8.380 nan 0.000 0.518 143 P HA 0.074 nan 4.420 nan 0.000 0.272 143 P C -0.449 177.002 177.300 0.251 0.000 1.230 143 P CA -0.254 63.020 63.100 0.289 0.000 0.788 143 P CB 0.687 32.493 31.700 0.177 0.000 0.949 144 S N 1.480 117.285 115.700 0.174 0.000 2.580 144 S HA 0.221 4.691 4.470 -0.001 0.000 0.274 144 S C 0.013 174.688 174.600 0.125 0.000 1.329 144 S CA -0.367 57.929 58.200 0.159 0.000 1.036 144 S CB -0.428 62.838 63.200 0.110 0.000 0.919 144 S HN 0.379 nan 8.310 nan 0.000 0.515 145 N N 3.372 122.111 118.700 0.066 0.000 2.444 145 N HA 0.478 5.218 4.740 -0.001 0.000 0.262 145 N C -2.248 173.026 175.510 -0.394 0.000 0.974 145 N CA -2.219 50.724 53.050 -0.179 0.000 0.933 145 N CB 1.844 40.239 38.487 -0.153 0.000 1.137 145 N HN 0.356 nan 8.380 nan 0.000 0.498 146 P HA 0.160 nan 4.420 nan 0.000 0.280 146 P C 0.565 177.775 177.300 -0.150 0.000 1.431 146 P CA 0.099 62.817 63.100 -0.637 0.000 1.058 146 P CB 0.227 31.453 31.700 -0.790 0.000 1.521 147 T N -4.518 110.006 114.554 -0.051 0.000 2.985 147 T HA 0.154 4.503 4.350 -0.001 0.000 0.266 147 T C 1.720 176.466 174.700 0.078 0.000 1.076 147 T CA 1.243 63.343 62.100 -0.001 0.000 1.135 147 T CB -1.173 67.673 68.868 -0.038 0.000 0.890 147 T HN 0.175 nan 8.240 nan 0.000 0.480 148 G N 0.986 109.855 108.800 0.115 0.000 2.162 148 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.260 148 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.260 148 G C -0.026 174.846 174.900 -0.047 0.000 0.976 148 G CA 0.112 45.152 45.100 -0.100 0.000 0.655 148 G HN 0.655 nan 8.290 nan 0.000 0.533 149 Q N 0.136 119.947 119.800 0.018 0.000 2.299 149 Q HA 0.675 5.015 4.340 -0.001 0.000 0.246 149 Q C 0.426 176.477 176.000 0.085 0.000 0.935 149 Q CA 0.516 56.343 55.803 0.040 0.000 0.887 149 Q CB 1.538 30.295 28.738 0.032 0.000 1.223 149 Q HN 0.875 nan 8.270 nan 0.000 0.439 150 A N 2.606 125.487 122.820 0.101 0.000 2.324 150 A HA 0.564 4.884 4.320 -0.001 0.000 0.330 150 A C -0.286 177.318 177.584 0.033 0.000 1.165 150 A CA -0.709 51.408 52.037 0.133 0.000 0.813 150 A CB 0.544 19.690 19.000 0.243 0.000 1.197 150 A HN 0.711 nan 8.150 nan 0.000 0.484 151 L N 2.447 123.660 121.223 -0.017 0.000 2.455 151 L HA 0.172 4.512 4.340 -0.001 0.000 0.272 151 L C 1.291 178.107 176.870 -0.089 0.000 1.174 151 L CA -0.185 54.629 54.840 -0.044 0.000 0.869 151 L CB 0.573 42.602 42.059 -0.048 0.000 1.130 151 L HN 0.915 nan 8.230 nan 0.000 0.474 152 S N 2.432 118.102 115.700 -0.050 0.000 2.624 152 S HA 0.328 4.798 4.470 -0.001 0.000 0.263 152 S C 1.207 175.767 174.600 -0.067 0.000 1.287 152 S CA -0.208 57.961 58.200 -0.053 0.000 0.990 152 S CB 1.536 64.721 63.200 -0.024 0.000 0.950 152 S HN 0.688 nan 8.310 nan 0.000 0.561 153 A N 1.924 124.706 122.820 -0.062 0.000 1.917 153 A HA 0.067 4.387 4.320 -0.001 0.000 0.219 153 A C 2.216 179.776 177.584 -0.041 0.000 1.182 153 A CA 1.968 53.970 52.037 -0.058 0.000 0.633 153 A CB -1.905 17.069 19.000 -0.044 0.000 0.819 153 A HN 1.193 nan 8.150 nan 0.000 0.448 154 G N -0.731 108.052 108.800 -0.028 0.000 2.418 154 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.217 154 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.217 154 G C 1.442 176.333 174.900 -0.016 0.000 1.158 154 G CA 0.991 46.080 45.100 -0.018 0.000 0.771 154 G HN 0.661 nan 8.290 nan 0.000 0.545 155 E N 0.025 120.216 120.200 -0.016 0.000 2.031 155 E HA -0.049 4.301 4.350 -0.001 0.000 0.193 155 E C 2.593 179.185 176.600 -0.013 0.000 0.994 155 E CA 0.643 57.038 56.400 -0.008 0.000 0.800 155 E CB -0.237 29.461 29.700 -0.003 0.000 0.752 155 E HN 0.345 nan 8.360 nan 0.000 0.447 156 L N 0.930 122.134 121.223 -0.031 0.000 2.042 156 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 156 L C 2.359 179.212 176.870 -0.029 0.000 1.076 156 L CA 1.409 56.227 54.840 -0.035 0.000 0.749 156 L CB -0.333 41.689 42.059 -0.063 0.000 0.893 156 L HN 0.175 nan 8.230 nan 0.000 0.432 157 D N -0.597 119.786 120.400 -0.029 0.000 2.097 157 D HA -0.260 4.379 4.640 -0.001 0.000 0.195 157 D C 2.223 178.511 176.300 -0.019 0.000 0.989 157 D CA 1.346 55.332 54.000 -0.025 0.000 0.827 157 D CB 0.047 40.833 40.800 -0.023 0.000 0.966 157 D HN 0.198 nan 8.370 nan 0.000 0.456 158 Q N -0.526 119.266 119.800 -0.014 0.000 2.061 158 Q HA -0.147 4.193 4.340 -0.001 0.000 0.204 158 Q C 2.440 178.434 176.000 -0.009 0.000 0.984 158 Q CA 1.138 56.936 55.803 -0.009 0.000 0.846 158 Q CB -0.112 28.625 28.738 -0.001 0.000 0.902 158 Q HN 0.386 nan 8.270 nan 0.000 0.421 159 L N -0.140 121.079 121.223 -0.007 0.000 2.017 159 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 159 L C 2.581 179.440 176.870 -0.019 0.000 1.073 159 L CA 1.377 56.213 54.840 -0.007 0.000 0.745 159 L CB -0.313 41.747 42.059 0.001 0.000 0.894 159 L HN 0.140 nan 8.230 nan 0.000 0.432 160 R N -0.189 120.299 120.500 -0.021 0.000 2.152 160 R HA -0.181 4.159 4.340 -0.001 0.000 0.232 160 R C 2.175 178.457 176.300 -0.029 0.000 1.117 160 R CA 1.468 57.553 56.100 -0.026 0.000 0.981 160 R CB -0.108 30.177 30.300 -0.025 0.000 0.870 160 R HN 0.609 nan 8.270 nan 0.000 0.451 161 Q N -1.176 118.608 119.800 -0.027 0.000 2.378 161 Q HA 0.090 4.430 4.340 -0.001 0.000 0.216 161 Q C 1.657 177.638 176.000 -0.031 0.000 0.892 161 Q CA 0.119 55.906 55.803 -0.028 0.000 0.931 161 Q CB 0.345 29.069 28.738 -0.023 0.000 1.086 161 Q HN 0.123 nan 8.270 nan 0.000 0.528 162 R N 0.611 121.093 120.500 -0.031 0.000 2.146 162 R HA 0.296 4.636 4.340 -0.001 0.000 0.206 162 R C 0.447 176.718 176.300 -0.049 0.000 1.049 162 R CA 0.599 56.679 56.100 -0.035 0.000 1.029 162 R CB 0.423 30.709 30.300 -0.024 0.000 0.949 162 R HN 0.222 nan 8.270 nan 0.000 0.471 163 A N -0.443 122.345 122.820 -0.053 0.000 2.332 163 A HA 0.417 4.736 4.320 -0.001 0.000 0.258 163 A C 1.116 178.635 177.584 -0.108 0.000 1.087 163 A CA 0.110 52.099 52.037 -0.079 0.000 0.802 163 A CB 0.769 19.724 19.000 -0.074 0.000 1.042 163 A HN 0.368 nan 8.150 nan 0.000 0.489 164 G N 0.463 109.171 108.800 -0.153 0.000 2.395 164 G HA2 0.161 4.121 3.960 -0.001 0.000 0.214 164 G HA3 0.161 4.121 3.960 -0.001 0.000 0.214 164 G C 0.519 175.268 174.900 -0.253 0.000 1.177 164 G CA 0.623 45.607 45.100 -0.194 0.000 0.794 164 G HN 0.551 nan 8.290 nan 0.000 0.532 165 K N -0.773 119.440 120.400 -0.312 0.000 2.469 165 K HA 0.634 4.953 4.320 -0.001 0.000 0.254 165 K C -1.916 174.565 176.600 -0.199 0.000 0.939 165 K CA -0.786 55.301 56.287 -0.333 0.000 0.812 165 K CB 2.578 34.684 32.500 -0.656 0.000 1.301 165 K HN 0.100 nan 8.250 nan 0.000 0.433 166 L N 2.296 123.455 121.223 -0.107 0.000 2.438 166 L HA 0.490 4.829 4.340 -0.001 0.000 0.270 166 L C -1.834 175.044 176.870 0.014 0.000 0.972 166 L CA -0.818 53.998 54.840 -0.040 0.000 0.831 166 L CB 1.718 43.766 42.059 -0.018 0.000 1.273 166 L HN 0.543 nan 8.230 nan 0.000 0.405 167 L N 6.350 127.591 121.223 0.030 0.000 2.319 167 L HA 0.646 4.986 4.340 -0.001 0.000 0.281 167 L C -1.330 175.594 176.870 0.090 0.000 1.005 167 L CA -0.201 54.683 54.840 0.072 0.000 0.828 167 L CB 1.236 43.332 42.059 0.062 0.000 1.227 167 L HN 0.429 nan 8.230 nan 0.000 0.415 168 I N 4.349 124.998 120.570 0.131 0.000 2.312 168 I HA 0.256 4.426 4.170 -0.001 0.000 0.290 168 I C -0.248 176.003 176.117 0.224 0.000 1.008 168 I CA -0.375 61.018 61.300 0.155 0.000 1.226 168 I CB 1.182 39.262 38.000 0.133 0.000 1.371 168 I HN 0.593 nan 8.210 nan 0.000 0.468 169 D N 6.580 127.134 120.400 0.257 0.000 2.393 169 D HA 0.089 4.728 4.640 -0.001 0.000 0.232 169 D C 0.304 176.788 176.300 0.306 0.000 1.192 169 D CA 0.047 54.255 54.000 0.348 0.000 0.882 169 D CB 0.586 41.607 40.800 0.369 0.000 1.038 169 D HN 0.458 nan 8.370 nan 0.000 0.499 170 E N 2.455 122.813 120.200 0.263 0.000 2.338 170 E HA 0.046 4.395 4.350 -0.001 0.000 0.231 170 E C 0.914 177.564 176.600 0.083 0.000 1.231 170 E CA -0.106 56.410 56.400 0.194 0.000 1.490 170 E CB 0.379 30.180 29.700 0.169 0.000 1.360 170 E HN 0.454 nan 8.360 nan 0.000 0.435 171 T N 0.015 114.607 114.554 0.064 0.000 2.737 171 T HA -0.187 4.162 4.350 -0.001 0.000 0.269 171 T C 0.777 175.293 174.700 -0.308 0.000 1.040 171 T CA 1.380 63.374 62.100 -0.177 0.000 1.142 171 T CB -0.108 68.576 68.868 -0.306 0.000 0.861 171 T HN 0.367 nan 8.240 nan 0.000 0.456 172 Y N -0.139 120.244 120.300 0.138 0.000 2.571 172 Y HA 0.420 4.970 4.550 -0.001 0.000 0.275 172 Y C 1.733 177.655 175.900 0.036 0.000 1.179 172 Y CA -0.791 57.413 58.100 0.173 0.000 1.242 172 Y CB -0.170 38.400 38.460 0.183 0.000 1.126 172 Y HN -0.026 nan 8.280 nan 0.000 0.524 173 V N 0.416 120.345 119.914 0.025 0.000 2.469 173 V HA -0.270 3.849 4.120 -0.001 0.000 0.251 173 V C 1.629 177.556 176.094 -0.278 0.000 1.064 173 V CA 2.337 64.532 62.300 -0.175 0.000 1.066 173 V CB -0.089 31.683 31.823 -0.085 0.000 0.667 173 V HN 0.441 nan 8.190 nan 0.000 0.461 174 D N -0.964 119.257 120.400 -0.298 0.000 2.309 174 D HA -0.158 4.481 4.640 -0.001 0.000 0.212 174 D C 1.215 177.200 176.300 -0.525 0.000 0.968 174 D CA 1.395 55.126 54.000 -0.448 0.000 0.882 174 D CB -0.005 40.448 40.800 -0.578 0.000 0.918 174 D HN 0.666 nan 8.370 nan 0.000 0.503 175 Y N 0.440 120.672 120.300 -0.112 0.000 2.458 175 Y HA 0.096 4.646 4.550 -0.001 0.000 0.256 175 Y C 1.506 177.292 175.900 -0.189 0.000 1.159 175 Y CA -0.510 57.509 58.100 -0.136 0.000 1.261 175 Y CB 0.082 38.478 38.460 -0.107 0.000 1.119 175 Y HN -0.165 nan 8.280 nan 0.000 0.524 176 S N -0.309 115.269 115.700 -0.203 0.000 2.671 176 S HA 0.197 4.667 4.470 -0.001 0.000 0.272 176 S C 1.242 175.680 174.600 -0.269 0.000 1.174 176 S CA -0.024 57.969 58.200 -0.345 0.000 1.004 176 S CB 1.173 63.800 63.200 -0.954 0.000 1.077 176 S HN 0.219 nan 8.310 nan 0.000 0.553 177 S N -0.638 114.956 115.700 -0.177 0.000 2.540 177 S HA 0.221 4.691 4.470 -0.001 0.000 0.218 177 S C 0.211 174.846 174.600 0.059 0.000 0.977 177 S CA -0.615 57.570 58.200 -0.026 0.000 0.918 177 S CB -0.901 62.333 63.200 0.057 0.000 0.806 177 S HN 0.867 nan 8.310 nan 0.000 0.496 178 F N -0.055 119.894 119.950 -0.001 0.000 2.881 178 F HA 0.617 5.144 4.527 -0.000 0.000 0.343 178 F C 1.172 176.969 175.800 -0.005 0.000 1.233 178 F CA -1.374 56.625 58.000 -0.002 0.000 1.262 178 F CB 0.083 39.086 39.000 0.005 0.000 0.980 178 F HN -0.124 nan 8.300 nan 0.000 0.506 179 R N 0.714 121.161 120.500 -0.088 0.000 2.115 179 R HA -0.009 4.331 4.340 -0.001 0.000 0.230 179 R C 2.308 178.606 176.300 -0.003 0.000 1.111 179 R CA 1.211 57.263 56.100 -0.081 0.000 0.976 179 R CB -0.285 29.944 30.300 -0.119 0.000 0.870 179 R HN 0.532 nan 8.270 nan 0.000 0.445 180 A N 1.281 124.111 122.820 0.016 0.000 1.969 180 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 180 A C 2.095 179.699 177.584 0.033 0.000 1.169 180 A CA 1.026 53.072 52.037 0.016 0.000 0.635 180 A CB -0.467 18.542 19.000 0.015 0.000 0.810 180 A HN 0.210 nan 8.150 nan 0.000 0.445 181 R N -0.501 120.045 120.500 0.076 0.000 2.103 181 R HA -0.013 4.327 4.340 -0.001 0.000 0.242 181 R C 1.326 177.654 176.300 0.046 0.000 1.142 181 R CA 1.278 57.423 56.100 0.075 0.000 0.960 181 R CB -0.612 29.772 30.300 0.140 0.000 0.858 181 R HN 0.817 nan 8.270 nan 0.000 0.439 182 G N -0.313 108.520 108.800 0.055 0.000 2.593 182 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.237 182 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.237 182 G C -0.641 174.266 174.900 0.013 0.000 1.312 182 G CA -0.163 44.951 45.100 0.023 0.000 0.896 182 G HN 0.243 nan 8.290 nan 0.000 0.574 183 L N 0.800 122.002 121.223 -0.035 0.000 2.290 183 L HA 0.601 4.941 4.340 -0.001 0.000 0.284 183 L C 0.877 177.729 176.870 -0.030 0.000 1.078 183 L CA -0.052 54.758 54.840 -0.049 0.000 0.815 183 L CB 1.440 43.406 42.059 -0.155 0.000 1.162 183 L HN 1.094 nan 8.230 nan 0.000 0.435 184 A N 4.919 127.753 122.820 0.023 0.000 2.328 184 A HA 0.665 4.985 4.320 -0.001 0.000 0.318 184 A C -1.121 176.515 177.584 0.086 0.000 1.347 184 A CA -0.371 51.653 52.037 -0.022 0.000 0.842 184 A CB 0.187 19.184 19.000 -0.005 0.000 1.148 184 A HN 0.648 nan 8.150 nan 0.000 0.499 185 Y N -0.008 120.306 120.300 0.022 0.000 2.571 185 Y HA 0.887 5.437 4.550 -0.000 0.000 0.341 185 Y C 0.089 176.012 175.900 0.038 0.000 1.076 185 Y CA -0.656 57.474 58.100 0.049 0.000 1.029 185 Y CB 0.905 39.422 38.460 0.094 0.000 1.308 185 Y HN 1.056 nan 8.280 nan 0.000 0.461 186 G N 0.623 109.540 108.800 0.194 0.000 2.494 186 G HA2 0.171 4.130 3.960 -0.001 0.000 0.308 186 G HA3 0.171 4.130 3.960 -0.001 0.000 0.308 186 G C -0.323 174.650 174.900 0.121 0.000 1.263 186 G CA -0.213 44.950 45.100 0.106 0.000 0.840 186 G HN 0.820 nan 8.290 nan 0.000 0.479 187 E N -0.421 119.823 120.200 0.072 0.000 2.108 187 E HA -0.210 4.140 4.350 -0.001 0.000 0.203 187 E C 0.705 177.336 176.600 0.053 0.000 1.022 187 E CA 1.875 58.311 56.400 0.060 0.000 0.823 187 E CB -0.032 29.686 29.700 0.030 0.000 0.744 187 E HN 0.355 nan 8.360 nan 0.000 0.456 188 N N 0.213 118.927 118.700 0.024 0.000 2.351 188 N HA 0.116 4.856 4.740 -0.001 0.000 0.254 188 N C -1.091 174.413 175.510 -0.009 0.000 1.241 188 N CA 0.051 53.089 53.050 -0.021 0.000 0.883 188 N CB 1.344 39.794 38.487 -0.061 0.000 1.202 188 N HN 0.167 nan 8.380 nan 0.000 0.512 189 E N 0.874 121.107 120.200 0.054 0.000 2.308 189 E HA 0.471 4.820 4.350 -0.001 0.000 0.275 189 E C -1.585 175.108 176.600 0.156 0.000 0.890 189 E CA -0.498 55.948 56.400 0.077 0.000 0.754 189 E CB 1.587 31.324 29.700 0.061 0.000 1.207 189 E HN -0.062 nan 8.360 nan 0.000 0.426 190 L N 2.761 124.075 121.223 0.152 0.000 2.354 190 L HA 0.697 5.037 4.340 -0.001 0.000 0.264 190 L C -0.959 176.031 176.870 0.200 0.000 1.008 190 L CA -0.995 53.955 54.840 0.184 0.000 0.819 190 L CB 2.026 44.172 42.059 0.145 0.000 1.339 190 L HN 0.383 nan 8.230 nan 0.000 0.420 191 V N 1.567 121.631 119.914 0.249 0.000 2.789 191 V HA 0.607 4.727 4.120 -0.001 0.000 0.311 191 V C -1.748 174.545 176.094 0.331 0.000 1.073 191 V CA -0.524 61.938 62.300 0.269 0.000 0.921 191 V CB 1.961 33.924 31.823 0.233 0.000 1.009 191 V HN 0.570 nan 8.190 nan 0.000 0.426 192 F N 7.191 127.218 119.950 0.128 0.000 2.495 192 F HA 0.813 5.340 4.527 -0.001 0.000 0.327 192 F C -0.223 175.594 175.800 0.029 0.000 1.103 192 F CA -0.530 57.501 58.000 0.050 0.000 0.949 192 F CB 1.340 40.360 39.000 0.032 0.000 1.142 192 F HN 0.406 nan 8.300 nan 0.000 0.457 193 R N 3.693 123.673 120.500 -0.867 0.000 2.599 193 R HA 0.385 4.725 4.340 -0.001 0.000 0.295 193 R C -0.989 174.475 176.300 -1.393 0.000 0.963 193 R CA -0.832 54.785 56.100 -0.806 0.000 0.883 193 R CB 1.821 31.866 30.300 -0.425 0.000 1.171 193 R HN 0.711 nan 8.270 nan 0.000 0.450 194 S N 1.199 116.351 115.700 -0.914 0.000 2.565 194 S HA 0.486 4.956 4.470 -0.001 0.000 0.290 194 S C -0.058 174.165 174.600 -0.629 0.000 1.150 194 S CA -0.479 57.321 58.200 -0.666 0.000 1.058 194 S CB 0.487 63.564 63.200 -0.205 0.000 1.032 194 S HN 0.449 nan 8.310 nan 0.000 0.510 195 F N 1.932 121.804 119.950 -0.129 0.000 2.639 195 F HA 0.315 4.842 4.527 -0.001 0.000 0.302 195 F C 2.067 177.903 175.800 0.060 0.000 1.097 195 F CA -0.243 57.694 58.000 -0.104 0.000 1.294 195 F CB 0.104 38.968 39.000 -0.228 0.000 1.027 195 F HN 0.463 nan 8.300 nan 0.000 0.550 196 S N -0.454 115.336 115.700 0.150 0.000 2.446 196 S HA -0.017 4.453 4.470 -0.001 0.000 0.225 196 S C 1.847 176.540 174.600 0.156 0.000 1.016 196 S CA 0.748 59.033 58.200 0.141 0.000 0.943 196 S CB 0.206 63.470 63.200 0.106 0.000 0.786 196 S HN 0.130 nan 8.310 nan 0.000 0.508 197 K N 1.574 122.076 120.400 0.171 0.000 3.216 197 K HA 0.263 4.583 4.320 -0.001 0.000 0.207 197 K C 2.317 179.065 176.600 0.247 0.000 1.115 197 K CA 0.965 57.401 56.287 0.248 0.000 1.370 197 K CB -1.554 31.137 32.500 0.319 0.000 1.892 197 K HN 0.315 nan 8.250 nan 0.000 0.473 198 S N 0.896 116.746 115.700 0.250 0.000 2.392 198 S HA -0.220 4.250 4.470 -0.001 0.000 0.232 198 S C 2.195 176.769 174.600 -0.044 0.000 1.041 198 S CA 1.615 59.880 58.200 0.108 0.000 1.026 198 S CB -0.868 62.224 63.200 -0.180 0.000 0.845 198 S HN 0.322 nan 8.310 nan 0.000 0.465 199 Y N 2.199 122.539 120.300 0.066 0.000 2.561 199 Y HA 0.320 4.869 4.550 -0.001 0.000 0.291 199 Y C 2.053 177.971 175.900 0.030 0.000 1.141 199 Y CA 0.038 58.185 58.100 0.078 0.000 1.303 199 Y CB -0.619 37.965 38.460 0.207 0.000 1.015 199 Y HN 0.457 nan 8.280 nan 0.000 0.547 200 G N 0.848 109.731 108.800 0.138 0.000 2.221 200 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.265 200 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.265 200 G C 0.199 175.152 174.900 0.088 0.000 1.041 200 G CA 0.441 45.579 45.100 0.063 0.000 0.807 200 G HN 0.428 nan 8.290 nan 0.000 0.502 201 L N -0.612 120.691 121.223 0.134 0.000 3.094 201 L HA 0.460 4.799 4.340 -0.001 0.000 0.254 201 L C 2.289 179.219 176.870 0.100 0.000 1.298 201 L CA 0.156 55.057 54.840 0.102 0.000 1.050 201 L CB 0.025 42.144 42.059 0.100 0.000 1.420 201 L HN 0.276 nan 8.230 nan 0.000 0.548 202 A N 0.729 123.607 122.820 0.096 0.000 1.948 202 A HA -0.162 4.158 4.320 -0.001 0.000 0.220 202 A C 2.227 179.848 177.584 0.062 0.000 1.177 202 A CA 2.028 54.118 52.037 0.089 0.000 0.636 202 A CB -0.639 18.415 19.000 0.091 0.000 0.815 202 A HN 0.519 nan 8.150 nan 0.000 0.449 203 G N -1.032 107.795 108.800 0.045 0.000 2.679 203 G HA2 0.112 4.072 3.960 -0.001 0.000 0.212 203 G HA3 0.112 4.072 3.960 -0.001 0.000 0.212 203 G C 1.248 176.166 174.900 0.031 0.000 1.137 203 G CA 0.768 45.884 45.100 0.027 0.000 0.787 203 G HN 0.467 nan 8.290 nan 0.000 0.534 204 L N -1.580 119.670 121.223 0.044 0.000 2.556 204 L HA 0.327 4.667 4.340 -0.001 0.000 0.226 204 L C 1.265 178.171 176.870 0.060 0.000 1.089 204 L CA -0.502 54.363 54.840 0.042 0.000 0.864 204 L CB 0.203 42.281 42.059 0.031 0.000 1.067 204 L HN 0.094 nan 8.230 nan 0.000 0.477 205 R N 1.790 122.338 120.500 0.080 0.000 2.974 205 R HA -0.166 4.174 4.340 -0.001 0.000 0.258 205 R C -1.420 174.954 176.300 0.123 0.000 0.892 205 R CA 0.502 56.662 56.100 0.101 0.000 0.664 205 R CB -1.859 28.490 30.300 0.082 0.000 1.478 205 R HN 0.308 nan 8.270 nan 0.000 0.498 206 L N 0.838 122.160 121.223 0.164 0.000 2.341 206 L HA 0.918 5.258 4.340 -0.001 0.000 0.267 206 L C 0.998 178.036 176.870 0.280 0.000 1.009 206 L CA -0.415 54.554 54.840 0.215 0.000 0.819 206 L CB 2.601 44.772 42.059 0.187 0.000 1.323 206 L HN 0.511 nan 8.230 nan 0.000 0.425 207 G N 0.458 109.394 108.800 0.227 0.000 2.677 207 G HA2 0.719 4.679 3.960 -0.001 0.000 0.291 207 G HA3 0.719 4.679 3.960 -0.001 0.000 0.291 207 G C -2.103 172.716 174.900 -0.134 0.000 1.435 207 G CA -0.403 44.612 45.100 -0.141 0.000 0.826 207 G HN 0.722 nan 8.290 nan 0.000 0.491 208 A N -0.044 122.433 122.820 -0.572 0.000 2.330 208 A HA 0.747 5.067 4.320 -0.001 0.000 0.313 208 A C -1.163 175.966 177.584 -0.759 0.000 1.124 208 A CA -0.564 51.108 52.037 -0.608 0.000 0.774 208 A CB 1.637 20.196 19.000 -0.735 0.000 1.198 208 A HN 1.398 nan 8.150 nan 0.000 0.465 209 L N 2.688 123.532 121.223 -0.631 0.000 2.307 209 L HA 0.834 5.174 4.340 -0.001 0.000 0.284 209 L C -1.590 174.840 176.870 -0.733 0.000 1.023 209 L CA -0.336 54.260 54.840 -0.405 0.000 0.810 209 L CB 0.592 42.594 42.059 -0.096 0.000 1.231 209 L HN 0.528 nan 8.230 nan 0.000 0.423 210 F N 3.867 123.699 119.950 -0.198 0.000 2.482 210 F HA 0.885 5.411 4.527 -0.001 0.000 0.331 210 F C 0.816 176.415 175.800 -0.334 0.000 1.115 210 F CA -0.170 57.596 58.000 -0.390 0.000 0.955 210 F CB 2.005 40.733 39.000 -0.454 0.000 1.136 210 F HN 0.665 nan 8.300 nan 0.000 0.452 211 G N 1.729 110.342 108.800 -0.311 0.000 2.548 211 G HA2 0.555 4.515 3.960 -0.001 0.000 0.301 211 G HA3 0.555 4.515 3.960 -0.001 0.000 0.301 211 G C -3.386 171.516 174.900 0.003 0.000 1.349 211 G CA -1.287 43.779 45.100 -0.056 0.000 0.792 211 G HN 0.240 nan 8.290 nan 0.000 0.481 212 P HA 0.135 nan 4.420 nan 0.000 0.271 212 P C 1.196 178.538 177.300 0.071 0.000 1.216 212 P CA 0.344 63.532 63.100 0.146 0.000 0.776 212 P CB 1.491 33.273 31.700 0.135 0.000 0.881 213 S N 2.785 118.528 115.700 0.071 0.000 2.365 213 S HA -0.237 4.233 4.470 -0.001 0.000 0.225 213 S C 1.524 176.137 174.600 0.021 0.000 1.039 213 S CA 1.328 59.550 58.200 0.037 0.000 1.033 213 S CB -1.038 62.190 63.200 0.048 0.000 0.887 213 S HN 0.620 nan 8.310 nan 0.000 0.447 214 E N 1.598 121.816 120.200 0.030 0.000 2.150 214 E HA -0.062 4.288 4.350 -0.001 0.000 0.193 214 E C 2.088 178.691 176.600 0.004 0.000 0.985 214 E CA 0.721 57.132 56.400 0.017 0.000 0.814 214 E CB -0.648 29.066 29.700 0.023 0.000 0.752 214 E HN 0.534 nan 8.360 nan 0.000 0.466 215 L N 1.030 122.261 121.223 0.013 0.000 2.056 215 L HA -0.095 4.245 4.340 -0.001 0.000 0.207 215 L C 2.333 179.178 176.870 -0.042 0.000 1.078 215 L CA 1.196 56.029 54.840 -0.012 0.000 0.749 215 L CB -0.304 41.777 42.059 0.036 0.000 0.901 215 L HN -0.009 nan 8.230 nan 0.000 0.433 216 I N 0.137 120.686 120.570 -0.034 0.000 2.179 216 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 216 I C 2.693 178.777 176.117 -0.055 0.000 1.088 216 I CA 1.512 62.775 61.300 -0.061 0.000 1.357 216 I CB -1.815 36.141 38.000 -0.073 0.000 1.051 216 I HN 0.360 nan 8.210 nan 0.000 0.409 217 A N 0.938 123.737 122.820 -0.035 0.000 1.908 217 A HA -0.031 4.288 4.320 -0.001 0.000 0.218 217 A C 1.816 179.380 177.584 -0.033 0.000 1.181 217 A CA 1.359 53.380 52.037 -0.027 0.000 0.627 217 A CB -0.851 18.142 19.000 -0.012 0.000 0.818 217 A HN 0.417 nan 8.150 nan 0.000 0.445 221 R N 1.798 122.285 120.500 -0.022 0.000 2.120 221 R HA -0.002 4.338 4.340 -0.001 0.000 0.234 221 R C 1.515 177.817 176.300 0.005 0.000 1.123 221 R CA 1.278 57.377 56.100 -0.001 0.000 0.975 221 R CB 0.021 30.317 30.300 -0.006 0.000 0.866 221 R HN 0.067 nan 8.270 nan 0.000 0.446 222 K N 0.222 120.606 120.400 -0.027 0.000 2.400 222 K HA 0.018 4.338 4.320 -0.001 0.000 0.194 222 K C 0.541 177.106 176.600 -0.058 0.000 1.033 222 K CA 0.191 56.462 56.287 -0.028 0.000 1.021 222 K CB 0.278 32.741 32.500 -0.061 0.000 0.808 222 K HN 0.239 nan 8.250 nan 0.000 0.505 223 Q N 0.164 119.913 119.800 -0.084 0.000 2.454 223 Q HA -0.032 4.307 4.340 -0.001 0.000 0.247 223 Q C -0.421 175.607 176.000 0.046 0.000 1.028 223 Q CA -0.013 55.702 55.803 -0.147 0.000 0.910 223 Q CB 0.452 29.124 28.738 -0.109 0.000 1.276 223 Q HN 0.071 nan 8.270 nan 0.000 0.489 224 W N 1.416 122.736 121.300 0.033 0.000 2.184 224 W HA 0.138 4.798 4.660 -0.000 0.000 0.338 224 W C 0.216 176.785 176.519 0.085 0.000 1.257 224 W CA -1.204 56.179 57.345 0.063 0.000 1.243 224 W CB -0.170 29.317 29.460 0.045 0.000 1.122 224 W HN 0.492 nan 8.180 nan 0.000 0.585 225 F N 2.461 122.553 119.950 0.237 0.000 2.538 225 F HA 0.120 4.646 4.527 -0.001 0.000 0.371 225 F C 1.047 176.925 175.800 0.131 0.000 1.087 225 F CA -0.304 57.774 58.000 0.130 0.000 1.250 225 F CB 0.306 39.347 39.000 0.068 0.000 1.110 225 F HN 0.531 nan 8.300 nan 0.000 0.570 226 C N 5.829 124.679 119.300 -0.751 0.000 4.167 226 C HA -0.262 4.197 4.460 -0.001 0.000 0.302 226 C C 1.903 176.789 174.990 -0.175 0.000 1.384 226 C CA 0.868 59.537 59.018 -0.581 0.000 2.041 226 C CB -3.003 24.244 27.740 -0.821 0.000 1.303 226 C HN 1.088 nan 8.230 nan 0.000 0.718 227 N N 0.162 118.841 118.700 -0.035 0.000 2.149 227 N HA -0.064 4.675 4.740 -0.001 0.000 0.188 227 N C 0.352 175.884 175.510 0.038 0.000 1.019 227 N CA 2.174 55.279 53.050 0.091 0.000 0.857 227 N CB 0.144 38.672 38.487 0.069 0.000 0.997 227 N HN 0.629 nan 8.380 nan 0.000 0.426 228 V N 0.826 120.726 119.914 -0.024 0.000 2.350 228 V HA 0.554 4.674 4.120 -0.001 0.000 0.285 228 V C 0.883 176.942 176.094 -0.058 0.000 1.014 228 V CA -0.732 61.550 62.300 -0.031 0.000 0.831 228 V CB 0.701 32.500 31.823 -0.040 0.000 1.000 228 V HN 0.259 nan 8.190 nan 0.000 0.433 229 G N 2.300 111.074 108.800 -0.043 0.000 2.684 229 G HA2 0.234 4.194 3.960 -0.001 0.000 0.255 229 G HA3 0.234 4.194 3.960 -0.001 0.000 0.255 229 G C 1.189 176.072 174.900 -0.028 0.000 1.219 229 G CA 0.596 45.666 45.100 -0.050 0.000 0.901 229 G HN 0.684 nan 8.290 nan 0.000 0.548 230 T N -0.299 114.247 114.554 -0.012 0.000 2.759 230 T HA -0.128 4.222 4.350 -0.001 0.000 0.269 230 T C 2.438 177.232 174.700 0.156 0.000 1.042 230 T CA 1.631 63.780 62.100 0.081 0.000 1.140 230 T CB -0.364 68.530 68.868 0.043 0.000 0.864 230 T HN 0.306 nan 8.240 nan 0.000 0.455 231 L N 0.458 121.710 121.223 0.049 0.000 2.027 231 L HA -0.036 4.304 4.340 -0.001 0.000 0.206 231 L C 2.716 179.609 176.870 0.039 0.000 1.074 231 L CA 1.570 56.432 54.840 0.037 0.000 0.745 231 L CB -0.555 41.501 42.059 -0.004 0.000 0.898 231 L HN 0.220 nan 8.230 nan 0.000 0.433 232 D N 0.185 120.589 120.400 0.007 0.000 2.144 232 D HA -0.136 4.504 4.640 -0.001 0.000 0.200 232 D C 2.419 178.686 176.300 -0.055 0.000 0.978 232 D CA 1.089 55.077 54.000 -0.020 0.000 0.833 232 D CB -0.165 40.622 40.800 -0.022 0.000 0.961 232 D HN 0.249 nan 8.370 nan 0.000 0.470 233 L N 0.018 121.205 121.223 -0.061 0.000 2.017 233 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 233 L C 2.318 179.061 176.870 -0.212 0.000 1.073 233 L CA 1.304 56.053 54.840 -0.151 0.000 0.745 233 L CB -0.438 41.515 42.059 -0.177 0.000 0.894 233 L HN 0.107 nan 8.230 nan 0.000 0.432 234 H N -0.917 118.109 119.070 -0.072 0.000 2.462 234 H HA -0.021 4.535 4.556 -0.000 0.000 0.292 234 H C 2.176 177.461 175.328 -0.071 0.000 1.049 234 H CA 1.047 57.056 56.048 -0.064 0.000 1.334 234 H CB -0.033 29.700 29.762 -0.049 0.000 1.404 234 H HN 0.343 nan 8.280 nan 0.000 0.544 235 A N 0.675 123.508 122.820 0.022 0.000 1.855 235 A HA -0.114 4.205 4.320 -0.001 0.000 0.215 235 A C 2.212 179.743 177.584 -0.089 0.000 1.191 235 A CA 1.351 53.375 52.037 -0.021 0.000 0.613 235 A CB -0.792 18.197 19.000 -0.019 0.000 0.829 235 A HN 0.344 nan 8.150 nan 0.000 0.442 236 L N 0.291 121.417 121.223 -0.161 0.000 2.012 236 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 236 L C 2.292 178.994 176.870 -0.281 0.000 1.073 236 L CA 2.804 57.463 54.840 -0.302 0.000 0.748 236 L CB -0.716 41.102 42.059 -0.402 0.000 0.891 236 L HN 0.632 nan 8.230 nan 0.000 0.431 237 E N -0.667 119.405 120.200 -0.214 0.000 2.058 237 E HA -0.267 4.082 4.350 -0.001 0.000 0.194 237 E C 2.051 178.581 176.600 -0.117 0.000 0.997 237 E CA 1.375 57.670 56.400 -0.175 0.000 0.801 237 E CB -0.237 29.362 29.700 -0.169 0.000 0.746 237 E HN 0.624 nan 8.360 nan 0.000 0.450 238 A N 0.809 123.585 122.820 -0.074 0.000 1.969 238 A HA 0.000 4.320 4.320 -0.001 0.000 0.218 238 A C 2.310 179.871 177.584 -0.037 0.000 1.169 238 A CA 1.494 53.510 52.037 -0.036 0.000 0.635 238 A CB -0.535 18.459 19.000 -0.009 0.000 0.810 238 A HN 0.411 nan 8.150 nan 0.000 0.445 239 A N -0.257 122.529 122.820 -0.056 0.000 1.969 239 A HA 0.056 4.376 4.320 -0.001 0.000 0.218 239 A C 2.039 179.632 177.584 0.015 0.000 1.169 239 A CA 1.249 53.281 52.037 -0.007 0.000 0.635 239 A CB -0.476 18.523 19.000 -0.003 0.000 0.810 239 A HN 0.470 nan 8.150 nan 0.000 0.445 240 L N -0.857 120.298 121.223 -0.113 0.000 2.217 240 L HA -0.042 4.298 4.340 -0.001 0.000 0.211 240 L C 0.934 177.778 176.870 -0.044 0.000 1.107 240 L CA 0.912 55.622 54.840 -0.217 0.000 0.783 240 L CB -0.226 41.584 42.059 -0.415 0.000 0.919 240 L HN 0.245 nan 8.230 nan 0.000 0.442 241 D N 0.095 120.483 120.400 -0.020 0.000 3.179 241 D HA 0.042 4.681 4.640 -0.001 0.000 0.267 241 D C 0.067 176.376 176.300 0.014 0.000 1.348 241 D CA 0.083 54.092 54.000 0.014 0.000 0.897 241 D CB -0.195 40.607 40.800 0.004 0.000 1.062 241 D HN -0.016 nan 8.370 nan 0.000 0.494 242 N N 0.355 119.068 118.700 0.022 0.000 2.595 242 N HA 0.061 4.801 4.740 -0.001 0.000 0.291 242 N C 0.175 175.682 175.510 -0.006 0.000 1.706 242 N CA -0.221 52.834 53.050 0.008 0.000 0.867 242 N CB 0.622 39.113 38.487 0.007 0.000 1.414 242 N HN -0.021 nan 8.380 nan 0.000 0.492 243 D N -0.030 120.373 120.400 0.005 0.000 2.178 243 D HA -0.135 4.505 4.640 -0.001 0.000 0.202 243 D C 1.686 177.970 176.300 -0.026 0.000 0.974 243 D CA 0.663 54.654 54.000 -0.015 0.000 0.841 243 D CB 0.383 41.182 40.800 -0.002 0.000 0.953 243 D HN 0.429 nan 8.370 nan 0.000 0.478 244 R N 0.959 121.452 120.500 -0.013 0.000 2.080 244 R HA -0.127 4.213 4.340 -0.001 0.000 0.236 244 R C 2.237 178.535 176.300 -0.005 0.000 1.137 244 R CA 1.687 57.781 56.100 -0.009 0.000 0.943 244 R CB -0.173 30.124 30.300 -0.004 0.000 0.846 244 R HN 0.078 nan 8.270 nan 0.000 0.431 245 A N 0.640 123.459 122.820 -0.002 0.000 1.930 245 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 245 A C 2.202 179.799 177.584 0.021 0.000 1.175 245 A CA 1.439 53.482 52.037 0.010 0.000 0.627 245 A CB -0.548 18.454 19.000 0.004 0.000 0.815 245 A HN 0.399 nan 8.150 nan 0.000 0.443 246 R N -0.525 119.962 120.500 -0.021 0.000 2.081 246 R HA -0.126 4.214 4.340 -0.001 0.000 0.235 246 R C 1.905 178.196 176.300 -0.014 0.000 1.131 246 R CA 1.512 57.583 56.100 -0.047 0.000 0.960 246 R CB -0.154 30.030 30.300 -0.192 0.000 0.856 246 R HN 0.440 nan 8.270 nan 0.000 0.436 247 E N 0.131 120.309 120.200 -0.037 0.000 2.150 247 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 247 E C 1.785 178.377 176.600 -0.013 0.000 0.985 247 E CA 1.177 57.553 56.400 -0.041 0.000 0.814 247 E CB -0.110 29.564 29.700 -0.044 0.000 0.752 247 E HN 0.443 nan 8.360 nan 0.000 0.466 248 A N 0.693 123.522 122.820 0.015 0.000 1.930 248 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 248 A C 2.021 179.638 177.584 0.056 0.000 1.175 248 A CA 1.850 53.903 52.037 0.027 0.000 0.627 248 A CB -0.687 18.333 19.000 0.033 0.000 0.815 248 A HN 0.355 nan 8.150 nan 0.000 0.443 249 H N -0.204 118.870 119.070 0.007 0.000 2.357 249 H HA 0.024 4.580 4.556 -0.001 0.000 0.301 249 H C 1.664 177.043 175.328 0.084 0.000 1.082 249 H CA 1.863 57.938 56.048 0.044 0.000 1.342 249 H CB -0.267 29.524 29.762 0.048 0.000 1.389 249 H HN 0.397 nan 8.280 nan 0.000 0.511 250 I N 0.425 120.903 120.570 -0.154 0.000 2.179 250 I HA -0.246 3.924 4.170 -0.001 0.000 0.242 250 I C 2.752 178.814 176.117 -0.091 0.000 1.088 250 I CA 1.092 62.300 61.300 -0.152 0.000 1.357 250 I CB -0.548 37.368 38.000 -0.140 0.000 1.051 250 I HN 0.484 nan 8.210 nan 0.000 0.409 251 A N 0.648 123.429 122.820 -0.065 0.000 1.883 251 A HA -0.287 4.033 4.320 -0.001 0.000 0.217 251 A C 2.389 179.947 177.584 -0.044 0.000 1.186 251 A CA 2.113 54.123 52.037 -0.044 0.000 0.624 251 A CB -0.587 18.396 19.000 -0.030 0.000 0.822 251 A HN 0.366 nan 8.150 nan 0.000 0.444 252 K N -1.087 119.285 120.400 -0.046 0.000 2.057 252 K HA -0.120 4.199 4.320 -0.001 0.000 0.206 252 K C 2.011 178.573 176.600 -0.063 0.000 1.050 252 K CA 1.769 58.035 56.287 -0.036 0.000 0.935 252 K CB -0.304 32.193 32.500 -0.004 0.000 0.715 252 K HN 0.448 nan 8.250 nan 0.000 0.439 253 T N 1.981 116.461 114.554 -0.123 0.000 2.746 253 T HA -0.097 4.252 4.350 -0.001 0.000 0.267 253 T C 1.756 176.395 174.700 -0.102 0.000 1.039 253 T CA 1.268 63.280 62.100 -0.148 0.000 1.142 253 T CB -0.110 68.606 68.868 -0.254 0.000 0.866 253 T HN 0.163 nan 8.240 nan 0.000 0.444 254 L N 0.685 121.871 121.223 -0.062 0.000 2.046 254 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 254 L C 3.059 179.900 176.870 -0.048 0.000 1.077 254 L CA 1.329 56.140 54.840 -0.049 0.000 0.747 254 L CB -0.755 41.285 42.059 -0.032 0.000 0.896 254 L HN 0.257 nan 8.230 nan 0.000 0.432 255 A N -0.819 121.976 122.820 -0.041 0.000 1.897 255 A HA -0.170 4.150 4.320 -0.001 0.000 0.215 255 A C 2.257 179.822 177.584 -0.031 0.000 1.181 255 A CA 1.048 53.066 52.037 -0.031 0.000 0.620 255 A CB -0.305 18.681 19.000 -0.023 0.000 0.821 255 A HN 0.354 nan 8.150 nan 0.000 0.443 256 Q N -0.678 119.100 119.800 -0.038 0.000 2.172 256 Q HA -0.104 4.236 4.340 -0.001 0.000 0.200 256 Q C 2.181 178.154 176.000 -0.045 0.000 0.964 256 Q CA 1.241 57.023 55.803 -0.034 0.000 0.855 256 Q CB -0.323 28.396 28.738 -0.031 0.000 0.918 256 Q HN 0.734 nan 8.270 nan 0.000 0.444 257 R N 0.625 121.085 120.500 -0.066 0.000 2.096 257 R HA -0.147 4.193 4.340 -0.001 0.000 0.235 257 R C 2.214 178.482 176.300 -0.054 0.000 1.127 257 R CA 1.332 57.386 56.100 -0.077 0.000 0.968 257 R CB 0.073 30.304 30.300 -0.115 0.000 0.861 257 R HN -0.047 nan 8.270 nan 0.000 0.440 258 R N 1.022 121.496 120.500 -0.043 0.000 2.066 258 R HA -0.102 4.237 4.340 -0.001 0.000 0.232 258 R C 2.216 178.505 176.300 -0.019 0.000 1.131 258 R CA 1.981 58.064 56.100 -0.029 0.000 0.955 258 R CB -0.552 29.733 30.300 -0.025 0.000 0.851 258 R HN 0.198 nan 8.270 nan 0.000 0.432 259 R N -0.291 120.198 120.500 -0.018 0.000 2.080 259 R HA -0.102 4.238 4.340 -0.001 0.000 0.236 259 R C 1.962 178.257 176.300 -0.007 0.000 1.137 259 R CA 2.097 58.191 56.100 -0.009 0.000 0.943 259 R CB -0.533 29.762 30.300 -0.009 0.000 0.846 259 R HN 0.166 nan 8.270 nan 0.000 0.431 260 V N 1.225 121.129 119.914 -0.016 0.000 2.295 260 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 260 V C 2.558 178.644 176.094 -0.013 0.000 1.049 260 V CA 1.979 64.268 62.300 -0.018 0.000 1.024 260 V CB -0.862 30.942 31.823 -0.031 0.000 0.648 260 V HN 0.621 nan 8.190 nan 0.000 0.447 261 A N -0.014 122.798 122.820 -0.014 0.000 1.877 261 A HA -0.262 4.058 4.320 -0.001 0.000 0.216 261 A C 1.992 179.585 177.584 0.014 0.000 1.186 261 A CA 2.177 54.212 52.037 -0.003 0.000 0.620 261 A CB -0.686 18.307 19.000 -0.012 0.000 0.822 261 A HN 0.545 nan 8.150 nan 0.000 0.443 262 D N -0.064 120.343 120.400 0.010 0.000 2.117 262 D HA -0.009 4.630 4.640 -0.001 0.000 0.198 262 D C 2.243 178.561 176.300 0.030 0.000 0.982 262 D CA 1.548 55.558 54.000 0.017 0.000 0.828 262 D CB -0.482 40.324 40.800 0.010 0.000 0.967 262 D HN 0.414 nan 8.370 nan 0.000 0.464 263 A N 0.608 123.445 122.820 0.029 0.000 1.902 263 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 263 A C 2.368 179.997 177.584 0.076 0.000 1.181 263 A CA 0.884 52.947 52.037 0.042 0.000 0.623 263 A CB -0.762 18.256 19.000 0.031 0.000 0.818 263 A HN 0.197 nan 8.150 nan 0.000 0.443 264 L N -1.128 120.141 121.223 0.076 0.000 2.056 264 L HA -0.166 4.173 4.340 -0.001 0.000 0.207 264 L C 2.848 179.849 176.870 0.219 0.000 1.078 264 L CA 1.297 56.229 54.840 0.153 0.000 0.749 264 L CB -0.480 41.600 42.059 0.035 0.000 0.901 264 L HN 0.359 nan 8.230 nan 0.000 0.433 265 R N -0.127 120.445 120.500 0.121 0.000 2.115 265 R HA -0.092 4.247 4.340 -0.001 0.000 0.230 265 R C 2.289 178.627 176.300 0.063 0.000 1.111 265 R CA 1.186 57.340 56.100 0.090 0.000 0.976 265 R CB -0.558 29.775 30.300 0.055 0.000 0.870 265 R HN 0.414 nan 8.270 nan 0.000 0.445 266 G N 0.604 109.440 108.800 0.060 0.000 2.484 266 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.218 266 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.218 266 G C 1.296 176.219 174.900 0.038 0.000 1.130 266 G CA 0.146 45.270 45.100 0.039 0.000 0.784 266 G HN 0.154 nan 8.290 nan 0.000 0.543 267 L N -0.108 121.163 121.223 0.080 0.000 2.558 267 L HA 0.274 4.614 4.340 -0.001 0.000 0.225 267 L C 2.014 178.829 176.870 -0.091 0.000 1.128 267 L CA 0.549 55.427 54.840 0.063 0.000 0.868 267 L CB 0.244 42.441 42.059 0.230 0.000 1.006 267 L HN 0.360 nan 8.230 nan 0.000 0.454 268 G N -1.570 107.187 108.800 -0.072 0.000 2.179 268 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.220 268 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.220 268 G C -0.001 174.782 174.900 -0.195 0.000 0.990 268 G CA -0.553 44.452 45.100 -0.158 0.000 0.646 268 G HN 0.185 nan 8.290 nan 0.000 0.517 269 Y N 0.674 120.972 120.300 -0.003 0.000 2.326 269 Y HA 0.575 5.124 4.550 -0.001 0.000 0.333 269 Y C 1.465 177.367 175.900 0.002 0.000 1.240 269 Y CA -0.153 57.948 58.100 0.001 0.000 1.365 269 Y CB 0.581 39.049 38.460 0.013 0.000 1.289 269 Y HN 0.040 nan 8.280 nan 0.000 0.548 270 R N 1.833 122.429 120.500 0.161 0.000 2.215 270 R HA 0.476 4.816 4.340 -0.001 0.000 0.337 270 R C -1.561 174.804 176.300 0.108 0.000 1.010 270 R CA -0.542 55.616 56.100 0.097 0.000 0.871 270 R CB 0.713 31.047 30.300 0.057 0.000 1.134 270 R HN 0.354 nan 8.270 nan 0.000 0.477 271 V N 2.459 122.428 119.914 0.091 0.000 2.417 271 V HA 0.477 4.596 4.120 -0.001 0.000 0.291 271 V C 0.437 176.566 176.094 0.058 0.000 1.024 271 V CA -1.023 61.321 62.300 0.073 0.000 0.861 271 V CB 1.586 33.441 31.823 0.055 0.000 0.985 271 V HN 0.821 nan 8.190 nan 0.000 0.436 272 A N 3.721 126.577 122.820 0.060 0.000 2.322 272 A HA 0.630 4.950 4.320 -0.001 0.000 0.269 272 A C 0.774 178.368 177.584 0.016 0.000 1.094 272 A CA -0.057 52.006 52.037 0.042 0.000 0.807 272 A CB 0.377 19.405 19.000 0.046 0.000 1.047 272 A HN 1.214 nan 8.150 nan 0.000 0.487 273 S N 1.085 116.788 115.700 0.006 0.000 2.566 273 S HA 0.419 4.889 4.470 -0.001 0.000 0.280 273 S C 0.213 174.789 174.600 -0.040 0.000 1.343 273 S CA 0.340 58.532 58.200 -0.013 0.000 1.036 273 S CB 0.749 63.947 63.200 -0.004 0.000 0.866 273 S HN 1.402 nan 8.310 nan 0.000 0.526 274 S N 0.216 115.869 115.700 -0.078 0.000 2.546 274 S HA 0.383 4.852 4.470 -0.001 0.000 0.272 274 S C -0.404 174.100 174.600 -0.159 0.000 1.140 274 S CA -0.698 57.404 58.200 -0.163 0.000 0.920 274 S CB 1.461 64.504 63.200 -0.262 0.000 1.083 274 S HN 0.767 nan 8.310 nan 0.000 0.476 275 E N 1.814 121.911 120.200 -0.172 0.000 2.548 275 E HA 0.342 4.691 4.350 -0.001 0.000 0.206 275 E C 0.349 176.854 176.600 -0.158 0.000 1.005 275 E CA -0.011 56.323 56.400 -0.111 0.000 0.951 275 E CB 1.264 30.965 29.700 0.002 0.000 1.035 275 E HN 0.586 nan 8.360 nan 0.000 0.470 276 A N 1.898 124.471 122.820 -0.412 0.000 2.858 276 A HA 0.375 4.695 4.320 -0.001 0.000 0.232 276 A C 0.275 177.455 177.584 -0.673 0.000 1.258 276 A CA -0.623 51.093 52.037 -0.536 0.000 0.909 276 A CB 0.412 18.610 19.000 -1.338 0.000 1.491 276 A HN 0.124 nan 8.150 nan 0.000 0.472 277 N N -0.201 118.024 118.700 -0.792 0.000 2.451 277 N HA 0.356 5.095 4.740 -0.001 0.000 0.264 277 N C -0.811 174.532 175.510 -0.278 0.000 1.167 277 N CA -0.091 52.517 53.050 -0.737 0.000 0.898 277 N CB -0.321 37.535 38.487 -1.052 0.000 1.176 277 N HN 0.540 nan 8.380 nan 0.000 0.507 278 F N -2.211 117.582 119.950 -0.262 0.000 2.741 278 F HA 0.727 5.254 4.527 -0.001 0.000 0.313 278 F C -1.356 174.343 175.800 -0.168 0.000 1.153 278 F CA -1.674 56.206 58.000 -0.200 0.000 0.931 278 F CB 0.748 39.617 39.000 -0.218 0.000 1.335 278 F HN -0.116 nan 8.300 nan 0.000 0.460 279 V N 0.303 120.329 119.914 0.186 0.000 2.709 279 V HA 0.769 4.889 4.120 -0.001 0.000 0.308 279 V C -1.452 174.726 176.094 0.139 0.000 1.062 279 V CA -0.920 61.441 62.300 0.102 0.000 0.901 279 V CB 1.435 33.263 31.823 0.010 0.000 1.003 279 V HN 1.063 nan 8.190 nan 0.000 0.425 280 L N 4.965 126.263 121.223 0.125 0.000 2.265 280 L HA 0.731 5.070 4.340 -0.001 0.000 0.288 280 L C -0.318 176.618 176.870 0.109 0.000 1.058 280 L CA 0.310 55.206 54.840 0.093 0.000 0.809 280 L CB 1.246 43.343 42.059 0.063 0.000 1.179 280 L HN 0.695 nan 8.230 nan 0.000 0.429 281 V N 4.561 124.540 119.914 0.109 0.000 2.555 281 V HA 0.384 4.503 4.120 -0.001 0.000 0.302 281 V C -0.074 176.080 176.094 0.101 0.000 1.038 281 V CA -0.976 61.380 62.300 0.093 0.000 0.887 281 V CB 1.737 33.565 31.823 0.007 0.000 0.991 281 V HN 0.683 nan 8.190 nan 0.000 0.434 282 E N 2.899 123.123 120.200 0.040 0.000 2.384 282 E HA 0.110 4.460 4.350 -0.001 0.000 0.266 282 E C -0.362 176.202 176.600 -0.060 0.000 1.012 282 E CA 0.088 56.375 56.400 -0.188 0.000 0.901 282 E CB 0.504 30.125 29.700 -0.133 0.000 0.967 282 E HN 0.571 nan 8.360 nan 0.000 0.435 283 N N 1.635 120.271 118.700 -0.108 0.000 2.750 283 N HA 0.187 4.927 4.740 -0.001 0.000 0.253 283 N C -0.102 175.469 175.510 0.102 0.000 1.408 283 N CA -0.051 53.028 53.050 0.048 0.000 0.780 283 N CB 0.746 39.271 38.487 0.062 0.000 1.191 283 N HN 0.443 nan 8.380 nan 0.000 0.511 284 A N 1.364 124.210 122.820 0.044 0.000 2.019 284 A HA 0.020 4.339 4.320 -0.001 0.000 0.219 284 A C 2.058 179.684 177.584 0.071 0.000 1.164 284 A CA 1.651 53.687 52.037 -0.002 0.000 0.644 284 A CB -0.536 18.424 19.000 -0.067 0.000 0.805 284 A HN 0.587 nan 8.150 nan 0.000 0.449 285 A N -1.270 121.622 122.820 0.121 0.000 2.121 285 A HA 0.359 4.678 4.320 -0.001 0.000 0.218 285 A C 1.989 179.689 177.584 0.194 0.000 1.154 285 A CA 1.591 53.714 52.037 0.144 0.000 0.679 285 A CB -1.229 17.892 19.000 0.202 0.000 0.795 285 A HN 1.998 nan 8.150 nan 0.000 0.458 286 G N -0.529 108.430 108.800 0.265 0.000 2.550 286 G HA2 -0.433 3.527 3.960 -0.001 0.000 0.277 286 G HA3 -0.433 3.527 3.960 -0.001 0.000 0.277 286 G C 0.751 175.706 174.900 0.092 0.000 1.190 286 G CA 0.896 46.120 45.100 0.206 0.000 0.971 286 G HN 0.526 nan 8.290 nan 0.000 0.559 287 E N 0.279 120.517 120.200 0.064 0.000 2.130 287 E HA -0.122 4.227 4.350 -0.001 0.000 0.196 287 E C 2.514 179.150 176.600 0.060 0.000 0.998 287 E CA 2.065 58.489 56.400 0.042 0.000 0.806 287 E CB -0.323 29.401 29.700 0.039 0.000 0.738 287 E HN 0.538 nan 8.360 nan 0.000 0.459 288 R N -0.664 119.895 120.500 0.099 0.000 2.133 288 R HA -0.181 4.159 4.340 -0.001 0.000 0.247 288 R C 1.909 178.277 176.300 0.113 0.000 1.151 288 R CA 2.036 58.220 56.100 0.139 0.000 0.971 288 R CB -0.422 29.989 30.300 0.184 0.000 0.866 288 R HN 0.263 nan 8.270 nan 0.000 0.447 289 T N 1.061 115.631 114.554 0.026 0.000 2.770 289 T HA -0.072 4.278 4.350 -0.001 0.000 0.263 289 T C 1.840 176.440 174.700 -0.167 0.000 1.039 289 T CA 1.228 63.161 62.100 -0.280 0.000 1.142 289 T CB -0.134 68.629 68.868 -0.175 0.000 0.868 289 T HN 0.164 nan 8.240 nan 0.000 0.435 290 L N 0.592 121.777 121.223 -0.062 0.000 2.046 290 L HA -0.069 4.271 4.340 -0.001 0.000 0.208 290 L C 2.843 179.707 176.870 -0.011 0.000 1.077 290 L CA 1.372 56.187 54.840 -0.042 0.000 0.747 290 L CB -0.506 41.534 42.059 -0.030 0.000 0.896 290 L HN 0.139 nan 8.230 nan 0.000 0.432 291 R N -0.239 120.274 120.500 0.021 0.000 2.081 291 R HA -0.219 4.121 4.340 -0.001 0.000 0.235 291 R C 2.390 178.723 176.300 0.054 0.000 1.131 291 R CA 1.628 57.751 56.100 0.038 0.000 0.960 291 R CB -0.355 29.981 30.300 0.060 0.000 0.856 291 R HN 0.219 nan 8.270 nan 0.000 0.436 292 F N 1.026 120.922 119.950 -0.090 0.000 2.102 292 F HA -0.161 4.366 4.527 -0.001 0.000 0.298 292 F C 1.769 177.502 175.800 -0.113 0.000 1.105 292 F CA 1.531 59.472 58.000 -0.099 0.000 1.239 292 F CB -0.126 38.746 39.000 -0.214 0.000 0.991 292 F HN -0.010 nan 8.300 nan 0.000 0.474 293 L N -0.227 121.049 121.223 0.088 0.000 2.056 293 L HA -0.164 4.176 4.340 -0.001 0.000 0.207 293 L C 2.612 179.452 176.870 -0.051 0.000 1.078 293 L CA 1.218 56.064 54.840 0.011 0.000 0.749 293 L CB -0.616 41.433 42.059 -0.016 0.000 0.901 293 L HN 0.027 nan 8.230 nan 0.000 0.433 294 R N 0.058 120.532 120.500 -0.042 0.000 2.120 294 R HA -0.166 4.174 4.340 -0.001 0.000 0.234 294 R C 2.079 178.342 176.300 -0.062 0.000 1.123 294 R CA 1.186 57.260 56.100 -0.042 0.000 0.975 294 R CB -0.210 30.075 30.300 -0.025 0.000 0.866 294 R HN 0.444 nan 8.270 nan 0.000 0.446 295 E N 0.195 120.337 120.200 -0.098 0.000 2.204 295 E HA -0.151 4.198 4.350 -0.001 0.000 0.195 295 E C 1.306 177.820 176.600 -0.145 0.000 0.990 295 E CA 0.904 57.228 56.400 -0.126 0.000 0.821 295 E CB 0.124 29.716 29.700 -0.180 0.000 0.750 295 E HN 0.195 nan 8.360 nan 0.000 0.477 296 R N -0.751 119.650 120.500 -0.166 0.000 2.466 296 R HA 0.131 4.471 4.340 -0.001 0.000 0.279 296 R C 0.651 176.907 176.300 -0.073 0.000 0.976 296 R CA 0.409 56.428 56.100 -0.136 0.000 1.081 296 R CB 0.815 31.013 30.300 -0.171 0.000 1.215 296 R HN 0.167 nan 8.270 nan 0.000 0.546 297 G N 1.425 110.190 108.800 -0.059 0.000 2.198 297 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.260 297 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.260 297 G C -0.000 174.885 174.900 -0.025 0.000 1.025 297 G CA 0.120 45.200 45.100 -0.034 0.000 0.769 297 G HN 0.271 nan 8.290 nan 0.000 0.507 298 I N -0.094 120.456 120.570 -0.032 0.000 2.404 298 I HA 0.416 4.586 4.170 -0.001 0.000 0.293 298 I C 0.278 176.373 176.117 -0.038 0.000 0.992 298 I CA -0.564 60.718 61.300 -0.029 0.000 1.149 298 I CB 2.016 40.000 38.000 -0.027 0.000 1.315 298 I HN 0.139 nan 8.210 nan 0.000 0.446 299 Q N 6.568 126.342 119.800 -0.044 0.000 2.348 299 Q HA 0.600 4.939 4.340 -0.001 0.000 0.265 299 Q C -1.061 174.871 176.000 -0.113 0.000 0.998 299 Q CA -0.653 55.109 55.803 -0.068 0.000 0.831 299 Q CB 1.854 30.566 28.738 -0.044 0.000 1.251 299 Q HN 0.660 nan 8.270 nan 0.000 0.456 300 V N 0.887 120.726 119.914 -0.124 0.000 3.234 300 V HA 0.715 4.835 4.120 -0.001 0.000 0.317 300 V C -0.945 175.039 176.094 -0.183 0.000 1.147 300 V CA -1.056 61.156 62.300 -0.147 0.000 1.037 300 V CB 1.799 33.554 31.823 -0.113 0.000 1.148 300 V HN 0.651 nan 8.190 nan 0.000 0.455 301 K N 1.194 121.488 120.400 -0.177 0.000 2.206 301 K HA 0.401 4.721 4.320 -0.001 0.000 0.264 301 K C -0.733 175.819 176.600 -0.079 0.000 0.967 301 K CA -0.230 55.965 56.287 -0.152 0.000 0.844 301 K CB 1.163 33.577 32.500 -0.142 0.000 1.099 301 K HN 0.905 nan 8.250 nan 0.000 0.441 302 D N 3.634 123.991 120.400 -0.072 0.000 2.338 302 D HA 0.160 4.800 4.640 -0.001 0.000 0.255 302 D C 0.255 176.523 176.300 -0.054 0.000 1.237 302 D CA -0.016 53.946 54.000 -0.063 0.000 0.883 302 D CB 1.135 41.889 40.800 -0.077 0.000 1.087 302 D HN 0.603 nan 8.370 nan 0.000 0.485 303 A N 3.294 126.114 122.820 -0.000 0.000 2.239 303 A HA 0.111 4.431 4.320 -0.001 0.000 0.209 303 A C 1.986 179.497 177.584 -0.122 0.000 1.171 303 A CA 0.863 52.949 52.037 0.082 0.000 0.768 303 A CB -0.355 18.673 19.000 0.048 0.000 0.790 303 A HN 0.635 nan 8.150 nan 0.000 0.478 304 G N -0.593 108.047 108.800 -0.266 0.000 2.448 304 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.219 304 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.219 304 G C 1.442 176.042 174.900 -0.501 0.000 1.127 304 G CA 0.917 45.658 45.100 -0.598 0.000 0.766 304 G HN 0.640 nan 8.290 nan 0.000 0.552 305 Q N -0.705 118.832 119.800 -0.438 0.000 2.234 305 Q HA -0.068 4.271 4.340 -0.001 0.000 0.206 305 Q C 1.189 176.797 176.000 -0.653 0.000 0.980 305 Q CA 1.038 56.489 55.803 -0.587 0.000 0.869 305 Q CB -0.125 28.068 28.738 -0.908 0.000 0.912 305 Q HN 0.578 nan 8.270 nan 0.000 0.436 306 F N -1.794 117.996 119.950 -0.266 0.000 2.653 306 F HA 0.386 4.912 4.527 -0.001 0.000 0.304 306 F C 1.288 176.392 175.800 -1.160 0.000 1.092 306 F CA 0.369 58.045 58.000 -0.539 0.000 1.279 306 F CB 1.031 39.791 39.000 -0.401 0.000 1.044 306 F HN 0.138 nan 8.300 nan 0.000 0.564 307 G N 0.688 109.094 108.800 -0.658 0.000 2.175 307 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.244 307 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.244 307 G C 0.167 174.811 174.900 -0.427 0.000 0.982 307 G CA -0.288 44.478 45.100 -0.558 0.000 0.641 307 G HN 0.288 nan 8.290 nan 0.000 0.527 308 L N 2.491 123.454 121.223 -0.433 0.000 2.556 308 L HA 0.402 4.742 4.340 -0.001 0.000 0.245 308 L C 0.723 177.515 176.870 -0.129 0.000 1.174 308 L CA -0.977 53.707 54.840 -0.260 0.000 1.117 308 L CB -0.050 41.795 42.059 -0.357 0.000 1.409 308 L HN 0.240 nan 8.230 nan 0.000 0.411 309 H N 0.028 119.138 119.070 0.066 0.000 2.852 309 H HA 0.062 4.618 4.556 -0.001 0.000 0.362 309 H C 0.197 175.617 175.328 0.153 0.000 1.122 309 H CA 0.246 56.307 56.048 0.022 0.000 1.419 309 H CB 0.148 29.907 29.762 -0.005 0.000 1.401 309 H HN 0.352 nan 8.280 nan 0.000 0.609 310 H N -1.111 118.079 119.070 0.199 0.000 2.826 310 H HA -0.184 4.371 4.556 -0.001 0.000 0.306 310 H C -0.861 174.419 175.328 -0.080 0.000 1.235 310 H CA 0.777 56.868 56.048 0.070 0.000 1.150 310 H CB -1.797 27.991 29.762 0.043 0.000 1.409 310 H HN 0.649 nan 8.280 nan 0.000 0.420 311 H N -0.954 118.151 119.070 0.058 0.000 3.012 311 H HA 0.627 5.183 4.556 -0.000 0.000 0.367 311 H C -0.113 175.207 175.328 -0.014 0.000 1.211 311 H CA -0.485 55.579 56.048 0.026 0.000 1.139 311 H CB 1.522 31.286 29.762 0.003 0.000 1.838 311 H HN 0.274 nan 8.280 nan 0.000 0.550 312 I N -1.092 119.539 120.570 0.101 0.000 2.608 312 I HA 0.592 4.761 4.170 -0.001 0.000 0.295 312 I C -0.739 175.375 176.117 -0.005 0.000 1.049 312 I CA -1.014 60.295 61.300 0.016 0.000 1.063 312 I CB 2.554 40.537 38.000 -0.029 0.000 1.248 312 I HN 0.327 nan 8.210 nan 0.000 0.424 313 R N 6.121 126.585 120.500 -0.060 0.000 2.246 313 R HA 0.611 4.950 4.340 -0.001 0.000 0.332 313 R C -1.391 174.840 176.300 -0.114 0.000 0.974 313 R CA -0.587 55.438 56.100 -0.125 0.000 0.837 313 R CB 0.943 31.064 30.300 -0.298 0.000 1.145 313 R HN 0.763 nan 8.270 nan 0.000 0.467 314 I N 3.324 123.861 120.570 -0.054 0.000 2.304 314 I HA 0.164 4.333 4.170 -0.001 0.000 0.291 314 I C 0.263 176.382 176.117 0.003 0.000 1.018 314 I CA -0.352 60.918 61.300 -0.050 0.000 1.260 314 I CB 1.843 39.808 38.000 -0.059 0.000 1.390 314 I HN 0.516 nan 8.210 nan 0.000 0.475 315 S N 6.278 121.972 115.700 -0.011 0.000 2.603 315 S HA 0.417 4.886 4.470 -0.001 0.000 0.268 315 S C 0.070 174.676 174.600 0.011 0.000 1.317 315 S CA -0.484 57.739 58.200 0.039 0.000 1.012 315 S CB 0.900 64.120 63.200 0.034 0.000 0.926 315 S HN 0.282 nan 8.310 nan 0.000 0.539 316 I N 2.635 123.201 120.570 -0.007 0.000 2.325 316 I HA 0.402 4.572 4.170 -0.001 0.000 0.291 316 I C 0.964 177.082 176.117 0.002 0.000 1.019 316 I CA 0.055 61.335 61.300 -0.033 0.000 1.302 316 I CB 0.148 38.093 38.000 -0.092 0.000 1.401 316 I HN 0.727 nan 8.210 nan 0.000 0.485 317 G N 6.727 115.536 108.800 0.016 0.000 3.107 317 G HA2 0.498 4.458 3.960 -0.001 0.000 0.232 317 G HA3 0.498 4.458 3.960 -0.001 0.000 0.232 317 G C -0.021 174.904 174.900 0.042 0.000 1.339 317 G CA -0.868 44.259 45.100 0.044 0.000 1.033 317 G HN 0.462 nan 8.290 nan 0.000 0.567 318 R N 0.060 120.590 120.500 0.050 0.000 2.784 318 R HA 0.059 4.398 4.340 -0.001 0.000 0.266 318 R C 1.417 177.732 176.300 0.026 0.000 1.044 318 R CA 0.095 56.222 56.100 0.044 0.000 1.151 318 R CB 0.686 31.012 30.300 0.044 0.000 1.037 318 R HN 0.821 nan 8.270 nan 0.000 0.478 319 E N 1.684 121.897 120.200 0.022 0.000 2.086 319 E HA -0.286 4.064 4.350 -0.001 0.000 0.200 319 E C 0.991 177.599 176.600 0.013 0.000 1.012 319 E CA 2.174 58.583 56.400 0.014 0.000 0.812 319 E CB 0.203 29.911 29.700 0.013 0.000 0.743 319 E HN 0.547 nan 8.360 nan 0.000 0.453 320 E N 0.819 121.029 120.200 0.016 0.000 2.204 320 E HA -0.155 4.195 4.350 -0.001 0.000 0.194 320 E C 1.597 178.206 176.600 0.014 0.000 0.989 320 E CA 1.273 57.681 56.400 0.015 0.000 0.824 320 E CB -0.102 29.608 29.700 0.016 0.000 0.756 320 E HN 0.345 nan 8.360 nan 0.000 0.477 321 D N 0.584 120.993 120.400 0.016 0.000 2.123 321 D HA -0.061 4.579 4.640 -0.001 0.000 0.200 321 D C 1.385 177.688 176.300 0.006 0.000 0.976 321 D CA 0.781 54.789 54.000 0.013 0.000 0.831 321 D CB -0.248 40.563 40.800 0.019 0.000 0.974 321 D HN 0.130 nan 8.370 nan 0.000 0.469 322 N N 1.201 119.903 118.700 0.005 0.000 2.331 322 N HA -0.102 4.638 4.740 -0.001 0.000 0.180 322 N C 1.190 176.701 175.510 0.002 0.000 1.019 322 N CA 0.638 53.687 53.050 -0.002 0.000 0.881 322 N CB -0.180 38.304 38.487 -0.005 0.000 0.972 322 N HN 0.181 nan 8.380 nan 0.000 0.435 323 D N 1.099 121.503 120.400 0.007 0.000 2.123 323 D HA -0.093 4.547 4.640 -0.001 0.000 0.196 323 D C 2.003 178.312 176.300 0.015 0.000 0.992 323 D CA 0.855 54.862 54.000 0.012 0.000 0.833 323 D CB -0.019 40.789 40.800 0.013 0.000 0.954 323 D HN 0.267 nan 8.370 nan 0.000 0.455 324 R N 0.017 120.524 120.500 0.012 0.000 2.066 324 R HA -0.056 4.284 4.340 -0.001 0.000 0.232 324 R C 2.465 178.774 176.300 0.015 0.000 1.131 324 R CA 0.401 56.510 56.100 0.014 0.000 0.955 324 R CB -0.638 29.667 30.300 0.008 0.000 0.851 324 R HN 0.195 nan 8.270 nan 0.000 0.432 325 L N 1.307 122.532 121.223 0.003 0.000 1.994 325 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 325 L C 2.172 179.041 176.870 -0.001 0.000 1.071 325 L CA 1.588 56.423 54.840 -0.008 0.000 0.745 325 L CB -0.336 41.705 42.059 -0.031 0.000 0.892 325 L HN 0.098 nan 8.230 nan 0.000 0.431 326 L N -0.424 120.800 121.223 0.002 0.000 2.083 326 L HA -0.196 4.144 4.340 -0.001 0.000 0.209 326 L C 2.740 179.642 176.870 0.053 0.000 1.083 326 L CA 1.133 55.983 54.840 0.017 0.000 0.752 326 L CB -0.934 41.135 42.059 0.018 0.000 0.899 326 L HN 0.427 nan 8.230 nan 0.000 0.433 327 A N -0.066 122.786 122.820 0.054 0.000 1.898 327 A HA -0.116 4.204 4.320 -0.001 0.000 0.216 327 A C 2.532 180.185 177.584 0.115 0.000 1.181 327 A CA 1.605 53.685 52.037 0.073 0.000 0.620 327 A CB -0.607 18.425 19.000 0.053 0.000 0.819 327 A HN 0.389 nan 8.150 nan 0.000 0.442 328 A N -0.324 122.568 122.820 0.121 0.000 1.873 328 A HA 0.020 4.340 4.320 -0.001 0.000 0.215 328 A C 2.089 179.852 177.584 0.298 0.000 1.186 328 A CA 1.427 53.593 52.037 0.216 0.000 0.616 328 A CB -0.544 18.550 19.000 0.157 0.000 0.823 328 A HN 0.448 nan 8.150 nan 0.000 0.442 329 L N -0.881 120.441 121.223 0.165 0.000 2.395 329 L HA -0.046 4.293 4.340 -0.001 0.000 0.218 329 L C 2.904 179.952 176.870 0.298 0.000 1.130 329 L CA 0.553 55.500 54.840 0.178 0.000 0.826 329 L CB -0.366 41.625 42.059 -0.113 0.000 0.941 329 L HN 0.446 nan 8.230 nan 0.000 0.451 330 A N -0.017 122.929 122.820 0.211 0.000 1.898 330 A HA -0.229 4.091 4.320 -0.001 0.000 0.216 330 A C 2.277 179.960 177.584 0.166 0.000 1.181 330 A CA 1.583 53.728 52.037 0.180 0.000 0.620 330 A CB -0.367 18.706 19.000 0.123 0.000 0.819 330 A HN 0.423 nan 8.150 nan 0.000 0.442 331 E N -1.566 118.758 120.200 0.207 0.000 2.077 331 E HA -0.240 4.110 4.350 -0.001 0.000 0.193 331 E C 1.823 178.550 176.600 0.212 0.000 0.989 331 E CA 1.437 57.980 56.400 0.238 0.000 0.800 331 E CB -0.296 29.608 29.700 0.341 0.000 0.746 331 E HN 0.679 nan 8.360 nan 0.000 0.452 332 Y N 1.274 121.558 120.300 -0.028 0.000 2.293 332 Y HA -0.145 4.405 4.550 -0.001 0.000 0.291 332 Y C 2.410 178.203 175.900 -0.178 0.000 1.137 332 Y CA 1.634 59.489 58.100 -0.410 0.000 1.202 332 Y CB -0.258 37.815 38.460 -0.645 0.000 0.990 332 Y HN 0.107 nan 8.280 nan 0.000 0.537 333 S N -0.955 114.726 115.700 -0.031 0.000 2.603 333 S HA -0.026 4.444 4.470 -0.001 0.000 0.229 333 S C 0.325 174.815 174.600 -0.184 0.000 0.972 333 S CA 0.254 58.340 58.200 -0.191 0.000 0.935 333 S CB -0.376 62.732 63.200 -0.153 0.000 0.769 333 S HN 0.281 nan 8.310 nan 0.000 0.536 334 D N 0.000 120.322 120.400 -0.131 0.000 6.856 334 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 334 D CA 0.000 53.943 54.000 -0.095 0.000 0.868 334 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 334 D HN 0.000 nan 8.370 nan 0.000 0.683