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 3ocv_1_A DATA FIRST_RESID 9 DATA SEQUENCE EEHANMQLQQ QAVLGLNWMQ DSGEYKALAY QAYNAAKVAF DHAKVAKGKK DATA SEQUENCE KAVVADLNET MLDNSPYAGW QVQNNKPFDG KDWTRWVDAR QSRAVPGAVE DATA SEQUENCE FNNYVNSHNG KVFYVTNRKD STEKSGTIDD MKRLGFNGVE ESAFYLKKDK DATA SEQUENCE SAKAARFAEI EKQGYEIVLY VGDNLDDFGN TVYGKLNADR RAFVDQNQGK DATA SEQUENCE FGKTFIMLPN ANYGGWEGGL AEGYFKKDTQ GQIKARLDAV QAWDGKL 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.618 176.600 0.029 0.000 1.382 9 E CA 0.000 56.416 56.400 0.027 0.000 0.976 9 E CB 0.000 29.728 29.700 0.047 0.000 0.812 10 E N -0.056 120.163 120.200 0.031 0.000 2.153 10 E HA -0.191 4.160 4.350 0.001 0.000 0.194 10 E C 1.764 178.382 176.600 0.031 0.000 0.988 10 E CA 2.031 58.441 56.400 0.016 0.000 0.811 10 E CB -0.665 29.042 29.700 0.012 0.000 0.746 10 E HN 0.928 nan 8.360 nan 0.000 0.466 11 H N 0.051 119.107 119.070 -0.024 0.000 2.353 11 H HA 0.153 4.710 4.556 0.001 0.000 0.300 11 H C 2.342 177.658 175.328 -0.020 0.000 1.090 11 H CA 2.282 58.317 56.048 -0.022 0.000 1.327 11 H CB -0.254 29.498 29.762 -0.017 0.000 1.383 11 H HN 0.440 nan 8.280 nan 0.000 0.508 12 A N 0.158 122.994 122.820 0.027 0.000 1.898 12 A HA -0.189 4.132 4.320 0.001 0.000 0.216 12 A C 2.205 179.753 177.584 -0.060 0.000 1.181 12 A CA 1.678 53.700 52.037 -0.026 0.000 0.620 12 A CB -0.682 18.327 19.000 0.015 0.000 0.819 12 A HN 0.690 nan 8.150 nan 0.000 0.442 13 N N -0.720 117.952 118.700 -0.046 0.000 2.149 13 N HA -0.174 4.567 4.740 0.001 0.000 0.188 13 N C 1.895 177.355 175.510 -0.083 0.000 1.019 13 N CA 1.447 54.464 53.050 -0.054 0.000 0.857 13 N CB -0.206 38.250 38.487 -0.051 0.000 0.997 13 N HN 0.460 nan 8.380 nan 0.000 0.426 14 M N 1.406 120.937 119.600 -0.115 0.000 2.067 14 M HA -0.206 4.275 4.480 0.001 0.000 0.260 14 M C 2.192 178.406 176.300 -0.143 0.000 1.069 14 M CA 1.705 56.922 55.300 -0.139 0.000 1.117 14 M CB -0.612 31.887 32.600 -0.168 0.000 1.334 14 M HN 0.172 nan 8.290 nan 0.000 0.407 15 Q N -0.084 119.600 119.800 -0.193 0.000 2.096 15 Q HA -0.231 4.109 4.340 0.001 0.000 0.204 15 Q C 2.123 178.082 176.000 -0.068 0.000 0.982 15 Q CA 1.912 57.628 55.803 -0.145 0.000 0.850 15 Q CB -0.280 28.361 28.738 -0.162 0.000 0.901 15 Q HN 0.515 nan 8.270 nan 0.000 0.422 16 L N 0.633 121.825 121.223 -0.052 0.000 2.017 16 L HA -0.220 4.121 4.340 0.001 0.000 0.208 16 L C 2.209 179.082 176.870 0.005 0.000 1.073 16 L CA 1.773 56.608 54.840 -0.008 0.000 0.745 16 L CB -0.300 41.759 42.059 0.000 0.000 0.894 16 L HN 0.240 nan 8.230 nan 0.000 0.432 17 Q N -0.839 118.948 119.800 -0.022 0.000 2.245 17 Q HA -0.101 4.239 4.340 0.001 0.000 0.201 17 Q C 2.187 178.177 176.000 -0.017 0.000 0.955 17 Q CA 0.815 56.606 55.803 -0.019 0.000 0.870 17 Q CB -0.259 28.443 28.738 -0.060 0.000 0.945 17 Q HN 0.591 nan 8.270 nan 0.000 0.461 18 Q N 0.595 120.376 119.800 -0.032 0.000 2.226 18 Q HA -0.128 4.213 4.340 0.001 0.000 0.204 18 Q C 1.739 177.742 176.000 0.004 0.000 0.975 18 Q CA 0.989 56.778 55.803 -0.023 0.000 0.866 18 Q CB -0.014 28.700 28.738 -0.041 0.000 0.915 18 Q HN 0.558 nan 8.270 nan 0.000 0.440 19 Q N -0.585 119.225 119.800 0.017 0.000 2.437 19 Q HA -0.018 4.322 4.340 0.001 0.000 0.210 19 Q C 1.482 177.522 176.000 0.067 0.000 0.972 19 Q CA 0.959 56.786 55.803 0.041 0.000 0.903 19 Q CB 0.075 28.844 28.738 0.052 0.000 0.967 19 Q HN 0.294 nan 8.270 nan 0.000 0.486 20 A N -0.290 122.571 122.820 0.069 0.000 2.238 20 A HA 0.060 4.381 4.320 0.001 0.000 0.210 20 A C 2.024 179.657 177.584 0.081 0.000 1.179 20 A CA 0.047 52.142 52.037 0.097 0.000 0.827 20 A CB 0.145 19.209 19.000 0.106 0.000 0.856 20 A HN 0.148 nan 8.150 nan 0.000 0.488 21 V N -0.244 119.702 119.914 0.053 0.000 2.261 21 V HA -0.238 3.882 4.120 0.001 0.000 0.246 21 V C 2.438 178.569 176.094 0.062 0.000 1.047 21 V CA 2.083 64.409 62.300 0.045 0.000 1.015 21 V CB -0.639 31.198 31.823 0.023 0.000 0.642 21 V HN 0.585 nan 8.190 nan 0.000 0.446 22 L N 1.124 122.383 121.223 0.060 0.000 2.046 22 L HA -0.023 4.318 4.340 0.001 0.000 0.208 22 L C 2.363 179.302 176.870 0.115 0.000 1.077 22 L CA 2.354 57.235 54.840 0.069 0.000 0.747 22 L CB -1.312 40.770 42.059 0.037 0.000 0.896 22 L HN 0.303 nan 8.230 nan 0.000 0.432 23 G N -0.870 108.001 108.800 0.117 0.000 2.432 23 G HA2 -0.263 3.698 3.960 0.001 0.000 0.219 23 G HA3 -0.263 3.698 3.960 0.001 0.000 0.219 23 G C 1.571 176.615 174.900 0.240 0.000 1.135 23 G CA 0.888 46.103 45.100 0.191 0.000 0.767 23 G HN 0.386 nan 8.290 nan 0.000 0.550 24 L N 1.017 122.332 121.223 0.153 0.000 2.056 24 L HA 0.072 4.413 4.340 0.001 0.000 0.207 24 L C 2.318 179.233 176.870 0.075 0.000 1.078 24 L CA 1.895 56.795 54.840 0.101 0.000 0.749 24 L CB -0.889 41.213 42.059 0.073 0.000 0.901 24 L HN 0.279 nan 8.230 nan 0.000 0.433 25 N N -1.647 117.112 118.700 0.098 0.000 2.069 25 N HA -0.290 4.451 4.740 0.001 0.000 0.191 25 N C 1.568 177.152 175.510 0.124 0.000 1.031 25 N CA 1.616 54.720 53.050 0.089 0.000 0.852 25 N CB -0.457 38.088 38.487 0.097 0.000 1.018 25 N HN 0.509 nan 8.380 nan 0.000 0.423 26 W N 1.808 123.104 121.300 -0.006 0.000 2.333 26 W HA -0.076 4.585 4.660 0.001 0.000 0.316 26 W C 2.042 178.545 176.519 -0.027 0.000 1.215 26 W CA 1.329 58.677 57.345 0.006 0.000 1.278 26 W CB -0.280 29.192 29.460 0.019 0.000 1.154 26 W HN -0.009 nan 8.180 nan 0.000 0.486 27 M N -0.060 119.432 119.600 -0.180 0.000 2.175 27 M HA -0.232 4.249 4.480 0.001 0.000 0.264 27 M C 2.164 178.097 176.300 -0.612 0.000 1.063 27 M CA 1.791 56.673 55.300 -0.696 0.000 1.119 27 M CB -0.614 31.695 32.600 -0.485 0.000 1.377 27 M HN 0.114 nan 8.290 nan 0.000 0.415 28 Q N -0.478 119.161 119.800 -0.269 0.000 2.163 28 Q HA -0.097 4.243 4.340 0.001 0.000 0.198 28 Q C 1.078 177.013 176.000 -0.108 0.000 0.954 28 Q CA 0.835 56.538 55.803 -0.167 0.000 0.851 28 Q CB 0.254 28.950 28.738 -0.069 0.000 0.928 28 Q HN 0.473 nan 8.270 nan 0.000 0.459 29 D N 0.020 120.372 120.400 -0.080 0.000 2.455 29 D HA 0.018 4.659 4.640 0.001 0.000 0.228 29 D C 0.383 176.669 176.300 -0.022 0.000 1.070 29 D CA 0.241 54.226 54.000 -0.026 0.000 0.881 29 D CB 0.552 41.359 40.800 0.011 0.000 1.087 29 D HN 0.083 nan 8.370 nan 0.000 0.498 30 S N -0.416 115.246 115.700 -0.064 0.000 2.564 30 S HA 0.332 4.803 4.470 0.001 0.000 0.278 30 S C 1.438 176.020 174.600 -0.030 0.000 1.333 30 S CA -0.005 58.177 58.200 -0.030 0.000 1.048 30 S CB 1.798 64.976 63.200 -0.037 0.000 0.900 30 S HN 0.082 nan 8.310 nan 0.000 0.505 31 G N 1.601 110.412 108.800 0.019 0.000 2.422 31 G HA2 -0.084 3.877 3.960 0.001 0.000 0.218 31 G HA3 -0.084 3.877 3.960 0.001 0.000 0.218 31 G C 1.072 175.976 174.900 0.008 0.000 1.140 31 G CA 0.456 45.570 45.100 0.023 0.000 0.775 31 G HN 0.760 nan 8.290 nan 0.000 0.545 32 E N -0.330 119.894 120.200 0.041 0.000 2.085 32 E HA -0.169 4.182 4.350 0.001 0.000 0.194 32 E C 1.919 178.487 176.600 -0.054 0.000 0.994 32 E CA 1.051 57.502 56.400 0.084 0.000 0.801 32 E CB -0.446 29.433 29.700 0.298 0.000 0.743 32 E HN 0.598 nan 8.360 nan 0.000 0.453 33 Y N 1.690 121.733 120.300 -0.428 0.000 2.128 33 Y HA -0.248 4.304 4.550 0.002 0.000 0.284 33 Y C 1.692 177.385 175.900 -0.345 0.000 1.154 33 Y CA 1.768 59.486 58.100 -0.636 0.000 1.149 33 Y CB 0.050 37.933 38.460 -0.963 0.000 0.976 33 Y HN -0.120 nan 8.280 nan 0.000 0.505 34 K N 0.104 120.333 120.400 -0.285 0.000 2.063 34 K HA -0.203 4.118 4.320 0.001 0.000 0.208 34 K C 2.346 178.669 176.600 -0.461 0.000 1.048 34 K CA 1.260 57.298 56.287 -0.416 0.000 0.928 34 K CB -0.484 31.874 32.500 -0.237 0.000 0.713 34 K HN 0.452 nan 8.250 nan 0.000 0.442 35 A N 1.449 124.160 122.820 -0.183 0.000 1.933 35 A HA -0.120 4.201 4.320 0.001 0.000 0.218 35 A C 2.153 179.696 177.584 -0.068 0.000 1.175 35 A CA 1.189 53.217 52.037 -0.015 0.000 0.628 35 A CB -0.553 18.473 19.000 0.044 0.000 0.814 35 A HN 0.155 nan 8.150 nan 0.000 0.444 36 L N -0.861 120.256 121.223 -0.177 0.000 2.093 36 L HA -0.166 4.174 4.340 0.001 0.000 0.208 36 L C 3.068 179.795 176.870 -0.239 0.000 1.085 36 L CA 0.974 55.713 54.840 -0.169 0.000 0.755 36 L CB -0.448 41.515 42.059 -0.160 0.000 0.904 36 L HN 0.433 nan 8.230 nan 0.000 0.435 37 A N -0.708 121.859 122.820 -0.422 0.000 1.873 37 A HA -0.227 4.094 4.320 0.001 0.000 0.215 37 A C 2.069 179.626 177.584 -0.045 0.000 1.186 37 A CA 1.416 53.265 52.037 -0.313 0.000 0.616 37 A CB -0.834 17.899 19.000 -0.445 0.000 0.823 37 A HN 0.323 nan 8.150 nan 0.000 0.442 38 Y N 0.036 120.324 120.300 -0.019 0.000 2.165 38 Y HA -0.245 4.306 4.550 0.002 0.000 0.286 38 Y C 2.662 178.561 175.900 -0.001 0.000 1.155 38 Y CA 1.257 59.374 58.100 0.029 0.000 1.164 38 Y CB -1.034 37.428 38.460 0.002 0.000 0.978 38 Y HN 0.579 nan 8.280 nan 0.000 0.513 39 Q N -0.011 119.857 119.800 0.113 0.000 2.061 39 Q HA -0.209 4.132 4.340 0.001 0.000 0.204 39 Q C 2.389 178.377 176.000 -0.020 0.000 0.984 39 Q CA 1.891 57.717 55.803 0.038 0.000 0.846 39 Q CB -0.282 28.463 28.738 0.011 0.000 0.902 39 Q HN 0.418 nan 8.270 nan 0.000 0.421 40 A N -0.187 122.575 122.820 -0.096 0.000 1.858 40 A HA -0.196 4.125 4.320 0.001 0.000 0.216 40 A C 1.759 179.153 177.584 -0.316 0.000 1.190 40 A CA 1.540 53.437 52.037 -0.233 0.000 0.617 40 A CB -1.061 17.712 19.000 -0.379 0.000 0.827 40 A HN 0.593 nan 8.150 nan 0.000 0.443 41 Y N 0.630 120.875 120.300 -0.092 0.000 2.314 41 Y HA -0.110 4.441 4.550 0.000 0.000 0.293 41 Y C 2.409 178.233 175.900 -0.126 0.000 1.129 41 Y CA 1.148 59.136 58.100 -0.188 0.000 1.201 41 Y CB -0.344 38.080 38.460 -0.059 0.000 0.999 41 Y HN 0.320 nan 8.280 nan 0.000 0.541 42 N N 0.051 118.798 118.700 0.079 0.000 2.084 42 N HA -0.155 4.586 4.740 0.001 0.000 0.190 42 N C 2.066 177.579 175.510 0.006 0.000 1.030 42 N CA 1.431 54.502 53.050 0.035 0.000 0.849 42 N CB -0.707 37.795 38.487 0.026 0.000 1.012 42 N HN 0.352 nan 8.380 nan 0.000 0.423 43 A N 0.909 123.719 122.820 -0.017 0.000 1.933 43 A HA 0.048 4.369 4.320 0.001 0.000 0.218 43 A C 2.347 179.926 177.584 -0.008 0.000 1.175 43 A CA 1.864 53.896 52.037 -0.009 0.000 0.628 43 A CB -0.810 18.180 19.000 -0.018 0.000 0.814 43 A HN 0.316 nan 8.150 nan 0.000 0.444 44 A N -0.170 122.587 122.820 -0.106 0.000 1.902 44 A HA -0.180 4.140 4.320 0.001 0.000 0.217 44 A C 2.134 179.820 177.584 0.170 0.000 1.181 44 A CA 2.011 53.962 52.037 -0.142 0.000 0.623 44 A CB -0.447 18.112 19.000 -0.735 0.000 0.818 44 A HN 0.561 nan 8.150 nan 0.000 0.443 45 K N -0.278 120.242 120.400 0.200 0.000 2.057 45 K HA -0.086 4.235 4.320 0.001 0.000 0.207 45 K C 1.811 178.537 176.600 0.210 0.000 1.049 45 K CA 1.526 58.010 56.287 0.329 0.000 0.931 45 K CB -0.261 32.291 32.500 0.087 0.000 0.714 45 K HN 0.227 nan 8.250 nan 0.000 0.440 46 V N 1.369 121.338 119.914 0.090 0.000 2.287 46 V HA -0.273 3.848 4.120 0.001 0.000 0.248 46 V C 2.453 178.596 176.094 0.082 0.000 1.053 46 V CA 2.066 64.375 62.300 0.016 0.000 1.027 46 V CB -0.743 31.103 31.823 0.039 0.000 0.646 46 V HN 0.508 nan 8.190 nan 0.000 0.447 47 A N -0.578 122.348 122.820 0.177 0.000 1.902 47 A HA -0.239 4.082 4.320 0.001 0.000 0.217 47 A C 2.118 179.842 177.584 0.233 0.000 1.181 47 A CA 2.030 54.191 52.037 0.205 0.000 0.623 47 A CB -0.717 18.380 19.000 0.160 0.000 0.818 47 A HN 0.539 nan 8.150 nan 0.000 0.443 48 F N 1.226 121.288 119.950 0.187 0.000 2.102 48 F HA -0.180 4.349 4.527 0.004 0.000 0.298 48 F C 1.725 177.610 175.800 0.140 0.000 1.105 48 F CA 2.123 60.243 58.000 0.200 0.000 1.239 48 F CB -0.176 39.010 39.000 0.310 0.000 0.991 48 F HN 0.223 nan 8.300 nan 0.000 0.474 49 D N -0.986 119.488 120.400 0.123 0.000 2.178 49 D HA -0.169 4.472 4.640 0.001 0.000 0.201 49 D C 2.126 178.349 176.300 -0.127 0.000 0.980 49 D CA 1.237 55.212 54.000 -0.042 0.000 0.842 49 D CB -0.475 40.315 40.800 -0.016 0.000 0.948 49 D HN 0.414 nan 8.370 nan 0.000 0.472 50 H N 0.263 119.318 119.070 -0.025 0.000 2.470 50 H HA 0.236 4.790 4.556 -0.003 0.000 0.289 50 H C 0.631 175.912 175.328 -0.079 0.000 1.033 50 H CA 0.388 56.412 56.048 -0.039 0.000 1.331 50 H CB -0.209 29.543 29.762 -0.016 0.000 1.414 50 H HN -0.008 nan 8.280 nan 0.000 0.545 51 A N 1.581 124.397 122.820 -0.007 0.000 2.511 51 A HA 0.260 4.581 4.320 0.001 0.000 0.242 51 A C 0.279 177.808 177.584 -0.092 0.000 1.069 51 A CA -0.082 51.919 52.037 -0.059 0.000 0.763 51 A CB 0.189 19.132 19.000 -0.094 0.000 1.001 51 A HN 0.148 nan 8.150 nan 0.000 0.498 52 K N 1.045 121.413 120.400 -0.054 0.000 2.316 52 K HA 0.647 4.968 4.320 0.001 0.000 0.251 52 K C -0.220 176.358 176.600 -0.037 0.000 0.934 52 K CA -0.174 56.083 56.287 -0.050 0.000 0.802 52 K CB 1.576 34.056 32.500 -0.033 0.000 1.171 52 K HN 1.324 nan 8.250 nan 0.000 0.426 53 V N -1.188 118.707 119.914 -0.032 0.000 3.096 53 V HA 0.928 5.049 4.120 0.001 0.000 0.319 53 V C 0.370 176.456 176.094 -0.014 0.000 1.103 53 V CA -1.243 61.047 62.300 -0.015 0.000 1.016 53 V CB 1.511 33.332 31.823 -0.004 0.000 1.090 53 V HN 1.024 nan 8.190 nan 0.000 0.449 54 A N 0.931 123.747 122.820 -0.007 0.000 2.466 54 A HA 0.556 4.876 4.320 0.001 0.000 0.238 54 A C 0.842 178.418 177.584 -0.013 0.000 1.074 54 A CA 0.399 52.431 52.037 -0.008 0.000 0.774 54 A CB -0.439 18.560 19.000 -0.003 0.000 1.015 54 A HN 1.960 nan 8.150 nan 0.000 0.498 55 K N 0.628 121.020 120.400 -0.014 0.000 2.511 55 K HA 0.439 4.760 4.320 0.001 0.000 0.280 55 K C 1.535 178.123 176.600 -0.020 0.000 1.008 55 K CA 0.797 57.074 56.287 -0.016 0.000 1.050 55 K CB -0.876 31.616 32.500 -0.014 0.000 0.889 55 K HN 2.631 nan 8.250 nan 0.000 0.484 56 G N 0.649 109.433 108.800 -0.026 0.000 2.199 56 G HA2 -0.190 3.770 3.960 0.001 0.000 0.254 56 G HA3 -0.190 3.770 3.960 0.001 0.000 0.254 56 G C 0.308 175.179 174.900 -0.050 0.000 0.982 56 G CA 0.457 45.537 45.100 -0.034 0.000 0.632 56 G HN 0.707 nan 8.290 nan 0.000 0.529 57 K N 0.804 121.178 120.400 -0.043 0.000 2.098 57 K HA 0.521 4.842 4.320 0.001 0.000 0.261 57 K C 0.501 177.058 176.600 -0.071 0.000 0.987 57 K CA -0.361 55.892 56.287 -0.056 0.000 0.916 57 K CB 1.206 33.696 32.500 -0.018 0.000 1.039 57 K HN 0.330 nan 8.250 nan 0.000 0.455 58 K N 1.741 122.060 120.400 -0.134 0.000 2.098 58 K HA 0.263 4.584 4.320 0.001 0.000 0.258 58 K C -0.183 176.486 176.600 0.117 0.000 0.973 58 K CA -0.640 55.590 56.287 -0.094 0.000 0.898 58 K CB 1.246 33.519 32.500 -0.379 0.000 1.057 58 K HN 0.231 nan 8.250 nan 0.000 0.447 59 K N 1.445 121.952 120.400 0.178 0.000 2.312 59 K HA 0.269 4.590 4.320 0.001 0.000 0.287 59 K C -0.649 176.161 176.600 0.349 0.000 1.062 59 K CA -0.296 56.122 56.287 0.219 0.000 0.934 59 K CB 1.199 33.784 32.500 0.142 0.000 1.027 59 K HN 0.602 nan 8.250 nan 0.000 0.478 60 A N 2.827 125.832 122.820 0.308 0.000 2.355 60 A HA 0.599 4.919 4.320 0.001 0.000 0.324 60 A C -0.830 176.819 177.584 0.107 0.000 1.117 60 A CA -0.718 51.438 52.037 0.197 0.000 0.785 60 A CB 1.317 20.432 19.000 0.191 0.000 1.254 60 A HN 0.442 nan 8.150 nan 0.000 0.453 61 V N 2.131 122.064 119.914 0.031 0.000 2.495 61 V HA 0.402 4.523 4.120 0.001 0.000 0.298 61 V C -0.349 175.719 176.094 -0.043 0.000 1.031 61 V CA -0.517 61.798 62.300 0.026 0.000 0.871 61 V CB 1.659 33.534 31.823 0.087 0.000 0.988 61 V HN 0.656 nan 8.190 nan 0.000 0.432 62 V N 4.298 124.141 119.914 -0.118 0.000 2.407 62 V HA 0.781 4.902 4.120 0.001 0.000 0.278 62 V C 0.371 176.533 176.094 0.113 0.000 1.037 62 V CA -0.240 62.021 62.300 -0.064 0.000 0.900 62 V CB 1.490 33.150 31.823 -0.272 0.000 0.983 62 V HN 0.998 nan 8.190 nan 0.000 0.459 63 A N 3.577 126.502 122.820 0.174 0.000 2.356 63 A HA 0.642 4.963 4.320 0.001 0.000 0.310 63 A C -0.543 177.232 177.584 0.318 0.000 1.075 63 A CA -0.646 51.565 52.037 0.289 0.000 0.746 63 A CB 1.230 20.445 19.000 0.357 0.000 1.221 63 A HN 0.824 nan 8.150 nan 0.000 0.443 64 D N 1.416 121.995 120.400 0.298 0.000 2.368 64 D HA 0.287 4.928 4.640 0.001 0.000 0.240 64 D C 0.856 177.326 176.300 0.283 0.000 1.169 64 D CA 0.022 54.182 54.000 0.267 0.000 0.906 64 D CB 0.516 41.432 40.800 0.193 0.000 1.187 64 D HN 0.352 nan 8.370 nan 0.000 0.435 65 L N 1.116 122.493 121.223 0.257 0.000 2.296 65 L HA 0.149 4.490 4.340 0.001 0.000 0.193 65 L C 0.632 177.653 176.870 0.252 0.000 1.123 65 L CA -0.146 54.829 54.840 0.225 0.000 0.805 65 L CB -0.420 41.753 42.059 0.190 0.000 1.004 65 L HN 0.372 nan 8.230 nan 0.000 0.478 66 N N 1.821 120.690 118.700 0.281 0.000 2.452 66 N HA 0.008 4.749 4.740 0.001 0.000 0.266 66 N C -0.041 175.664 175.510 0.325 0.000 1.209 66 N CA 0.446 53.709 53.050 0.355 0.000 0.929 66 N CB 1.059 39.803 38.487 0.428 0.000 1.063 66 N HN 0.140 nan 8.380 nan 0.000 0.472 67 E N -0.392 120.008 120.200 0.334 0.000 3.286 67 E HA -0.182 4.169 4.350 0.001 0.000 0.292 67 E C 0.268 177.019 176.600 0.252 0.000 0.928 67 E CA 1.514 58.083 56.400 0.281 0.000 0.982 67 E CB -1.478 28.349 29.700 0.211 0.000 1.500 67 E HN 0.674 nan 8.360 nan 0.000 0.441 68 T N -2.164 112.554 114.554 0.273 0.000 3.221 68 T HA 0.296 4.647 4.350 0.001 0.000 0.250 68 T C 1.527 176.467 174.700 0.400 0.000 0.988 68 T CA 0.703 62.978 62.100 0.291 0.000 1.163 68 T CB 0.103 69.127 68.868 0.259 0.000 1.098 68 T HN 0.062 nan 8.240 nan 0.000 0.422 69 M N 0.261 120.079 119.600 0.363 0.000 2.653 69 M HA 0.396 4.877 4.480 0.001 0.000 0.259 69 M C -0.286 176.223 176.300 0.347 0.000 1.244 69 M CA 0.459 55.990 55.300 0.384 0.000 1.163 69 M CB 0.716 33.503 32.600 0.312 0.000 1.309 69 M HN 0.042 nan 8.290 nan 0.000 0.509 70 L N 1.086 122.473 121.223 0.273 0.000 2.317 70 L HA 0.350 4.691 4.340 0.001 0.000 0.281 70 L C -0.732 176.322 176.870 0.306 0.000 1.024 70 L CA -0.754 54.246 54.840 0.267 0.000 0.810 70 L CB 1.333 43.516 42.059 0.207 0.000 1.240 70 L HN -0.043 nan 8.230 nan 0.000 0.427 71 D N 2.280 122.857 120.400 0.295 0.000 2.392 71 D HA 0.159 4.800 4.640 0.001 0.000 0.228 71 D C -0.105 176.400 176.300 0.343 0.000 1.074 71 D CA -0.290 53.879 54.000 0.282 0.000 0.838 71 D CB 0.810 41.739 40.800 0.216 0.000 1.067 71 D HN 0.353 nan 8.370 nan 0.000 0.511 72 N N 2.228 121.150 118.700 0.371 0.000 2.238 72 N HA -0.048 4.693 4.740 0.001 0.000 0.222 72 N C 1.312 176.870 175.510 0.080 0.000 1.133 72 N CA 0.054 53.329 53.050 0.375 0.000 0.854 72 N CB 0.668 39.488 38.487 0.554 0.000 1.041 72 N HN 0.476 nan 8.380 nan 0.000 0.510 73 S N 1.454 117.215 115.700 0.102 0.000 2.400 73 S HA -0.046 4.424 4.470 0.001 0.000 0.232 73 S C -0.823 173.737 174.600 -0.067 0.000 1.025 73 S CA 0.776 58.995 58.200 0.033 0.000 0.993 73 S CB -1.100 62.103 63.200 0.005 0.000 0.808 73 S HN 0.112 nan 8.310 nan 0.000 0.478 74 P HA -0.079 nan 4.420 nan 0.000 0.220 74 P C 1.253 178.342 177.300 -0.352 0.000 1.148 74 P CA 0.934 63.922 63.100 -0.186 0.000 0.803 74 P CB -0.222 31.434 31.700 -0.073 0.000 0.782 75 Y N 0.972 120.741 120.300 -0.885 0.000 2.145 75 Y HA -0.168 4.383 4.550 0.001 0.000 0.286 75 Y C 2.330 178.186 175.900 -0.074 0.000 1.145 75 Y CA 1.689 59.392 58.100 -0.661 0.000 1.148 75 Y CB -1.011 36.835 38.460 -1.024 0.000 0.981 75 Y HN -0.108 nan 8.280 nan 0.000 0.507 76 A N 0.316 123.063 122.820 -0.122 0.000 1.940 76 A HA -0.116 4.205 4.320 0.001 0.000 0.219 76 A C 2.470 180.005 177.584 -0.082 0.000 1.176 76 A CA 1.751 53.744 52.037 -0.074 0.000 0.631 76 A CB -1.731 17.318 19.000 0.081 0.000 0.814 76 A HN 0.620 nan 8.150 nan 0.000 0.446 77 G N -1.697 107.072 108.800 -0.052 0.000 2.418 77 G HA2 -0.281 3.680 3.960 0.001 0.000 0.217 77 G HA3 -0.281 3.680 3.960 0.001 0.000 0.217 77 G C 1.405 176.299 174.900 -0.010 0.000 1.158 77 G CA 1.039 46.126 45.100 -0.021 0.000 0.771 77 G HN 0.742 nan 8.290 nan 0.000 0.545 78 W N 1.228 122.397 121.300 -0.217 0.000 2.363 78 W HA -0.053 4.608 4.660 0.001 0.000 0.296 78 W C 2.707 179.090 176.519 -0.227 0.000 1.212 78 W CA 1.521 58.749 57.345 -0.196 0.000 1.260 78 W CB 0.020 29.363 29.460 -0.195 0.000 1.131 78 W HN 0.267 nan 8.180 nan 0.000 0.530 79 Q N -0.210 119.468 119.800 -0.203 0.000 2.084 79 Q HA -0.225 4.115 4.340 0.001 0.000 0.202 79 Q C 2.159 177.983 176.000 -0.294 0.000 0.978 79 Q CA 2.223 57.820 55.803 -0.343 0.000 0.844 79 Q CB -0.674 27.933 28.738 -0.218 0.000 0.898 79 Q HN 0.230 nan 8.270 nan 0.000 0.426 80 V N 1.077 120.881 119.914 -0.183 0.000 2.343 80 V HA -0.280 3.840 4.120 0.001 0.000 0.247 80 V C 2.093 178.084 176.094 -0.171 0.000 1.051 80 V CA 1.877 64.096 62.300 -0.134 0.000 1.036 80 V CB -0.474 31.306 31.823 -0.071 0.000 0.654 80 V HN 0.394 nan 8.190 nan 0.000 0.451 81 Q N -0.284 119.395 119.800 -0.201 0.000 2.230 81 Q HA -0.066 4.275 4.340 0.001 0.000 0.202 81 Q C 1.357 177.195 176.000 -0.272 0.000 0.963 81 Q CA 0.990 56.677 55.803 -0.192 0.000 0.866 81 Q CB -0.053 28.599 28.738 -0.143 0.000 0.931 81 Q HN 0.650 nan 8.270 nan 0.000 0.452 82 N N 0.412 118.844 118.700 -0.447 0.000 2.187 82 N HA 0.044 4.785 4.740 0.001 0.000 0.212 82 N C -0.653 174.626 175.510 -0.383 0.000 1.152 82 N CA 0.025 52.781 53.050 -0.491 0.000 0.872 82 N CB 0.718 38.683 38.487 -0.870 0.000 1.025 82 N HN 0.118 nan 8.380 nan 0.000 0.514 83 N N 1.452 119.973 118.700 -0.299 0.000 2.725 83 N HA -0.149 4.592 4.740 0.001 0.000 0.251 83 N C -0.933 174.455 175.510 -0.204 0.000 1.031 83 N CA 0.941 53.868 53.050 -0.204 0.000 0.720 83 N CB -0.837 37.562 38.487 -0.148 0.000 0.930 83 N HN 0.261 nan 8.380 nan 0.000 0.543 84 K N 0.781 121.018 120.400 -0.271 0.000 2.367 84 K HA 0.365 4.686 4.320 0.001 0.000 0.263 84 K C -2.188 174.380 176.600 -0.053 0.000 1.000 84 K CA -1.487 54.677 56.287 -0.205 0.000 0.891 84 K CB 1.948 34.198 32.500 -0.417 0.000 1.117 84 K HN 0.059 nan 8.250 nan 0.000 0.443 85 P HA -0.001 nan 4.420 nan 0.000 0.270 85 P C -0.000 177.411 177.300 0.186 0.000 1.223 85 P CA -0.450 62.708 63.100 0.097 0.000 0.785 85 P CB 0.416 32.161 31.700 0.075 0.000 0.923 86 F N 1.890 121.920 119.950 0.135 0.000 2.608 86 F HA 0.092 4.620 4.527 0.002 0.000 0.380 86 F C 0.367 176.260 175.800 0.154 0.000 1.083 86 F CA 0.912 59.029 58.000 0.194 0.000 1.266 86 F CB 0.009 39.059 39.000 0.084 0.000 1.076 86 F HN 0.182 nan 8.300 nan 0.000 0.574 87 D N 4.052 123.977 120.400 -0.792 0.000 2.936 87 D HA 0.222 4.862 4.640 0.001 0.000 0.238 87 D C 0.829 176.619 176.300 -0.849 0.000 1.248 87 D CA 0.005 53.648 54.000 -0.596 0.000 0.903 87 D CB 1.854 42.563 40.800 -0.152 0.000 1.544 87 D HN 0.718 nan 8.370 nan 0.000 0.543 88 G N 3.027 111.455 108.800 -0.621 0.000 2.462 88 G HA2 -0.267 3.694 3.960 0.001 0.000 0.220 88 G HA3 -0.267 3.694 3.960 0.001 0.000 0.220 88 G C 1.301 176.152 174.900 -0.082 0.000 1.121 88 G CA 0.778 45.720 45.100 -0.263 0.000 0.758 88 G HN 0.487 nan 8.290 nan 0.000 0.559 89 K N 0.216 120.561 120.400 -0.090 0.000 2.103 89 K HA -0.022 4.299 4.320 0.001 0.000 0.204 89 K C 1.975 178.554 176.600 -0.034 0.000 1.052 89 K CA 1.111 57.376 56.287 -0.036 0.000 0.945 89 K CB -0.039 32.447 32.500 -0.023 0.000 0.722 89 K HN 0.144 nan 8.250 nan 0.000 0.443 90 D N 0.365 120.746 120.400 -0.032 0.000 2.117 90 D HA -0.192 4.449 4.640 0.001 0.000 0.198 90 D C 1.508 177.779 176.300 -0.048 0.000 0.982 90 D CA 0.669 54.660 54.000 -0.015 0.000 0.828 90 D CB -0.205 40.685 40.800 0.150 0.000 0.967 90 D HN 0.345 nan 8.370 nan 0.000 0.464 91 W N 1.972 123.095 121.300 -0.296 0.000 2.338 91 W HA -0.208 4.452 4.660 0.001 0.000 0.304 91 W C 1.635 178.081 176.519 -0.121 0.000 1.212 91 W CA 1.592 58.742 57.345 -0.324 0.000 1.264 91 W CB -0.246 29.059 29.460 -0.259 0.000 1.142 91 W HN -0.050 nan 8.180 nan 0.000 0.512 92 T N 1.001 115.530 114.554 -0.042 0.000 2.788 92 T HA -0.194 4.157 4.350 0.001 0.000 0.268 92 T C 1.838 176.412 174.700 -0.209 0.000 1.044 92 T CA 1.647 63.673 62.100 -0.123 0.000 1.139 92 T CB -0.312 68.535 68.868 -0.035 0.000 0.867 92 T HN 0.193 nan 8.240 nan 0.000 0.454 93 R N -0.055 120.344 120.500 -0.169 0.000 2.075 93 R HA -0.059 4.282 4.340 0.001 0.000 0.232 93 R C 2.419 178.582 176.300 -0.229 0.000 1.126 93 R CA 1.318 57.312 56.100 -0.178 0.000 0.963 93 R CB -0.375 29.839 30.300 -0.143 0.000 0.858 93 R HN 0.585 nan 8.270 nan 0.000 0.435 94 W N 1.510 122.542 121.300 -0.447 0.000 2.335 94 W HA -0.222 4.438 4.660 0.001 0.000 0.311 94 W C 1.476 177.686 176.519 -0.514 0.000 1.213 94 W CA 1.376 58.421 57.345 -0.499 0.000 1.274 94 W CB -0.330 28.748 29.460 -0.637 0.000 1.148 94 W HN -0.132 nan 8.180 nan 0.000 0.498 95 V N 1.496 120.863 119.914 -0.912 0.000 2.332 95 V HA -0.327 3.794 4.120 0.001 0.000 0.248 95 V C 2.107 177.831 176.094 -0.616 0.000 1.055 95 V CA 2.595 64.375 62.300 -0.868 0.000 1.038 95 V CB -1.226 30.246 31.823 -0.584 0.000 0.651 95 V HN 0.084 nan 8.190 nan 0.000 0.450 96 D N 0.012 120.148 120.400 -0.439 0.000 2.264 96 D HA -0.077 4.563 4.640 0.001 0.000 0.208 96 D C 2.008 178.114 176.300 -0.323 0.000 0.966 96 D CA 1.119 54.930 54.000 -0.314 0.000 0.864 96 D CB -0.052 40.615 40.800 -0.221 0.000 0.933 96 D HN 0.406 nan 8.370 nan 0.000 0.499 97 A N 0.129 122.702 122.820 -0.410 0.000 2.119 97 A HA -0.009 4.312 4.320 0.001 0.000 0.217 97 A C 0.942 178.297 177.584 -0.382 0.000 1.153 97 A CA 0.580 52.407 52.037 -0.350 0.000 0.692 97 A CB -0.336 18.473 19.000 -0.318 0.000 0.799 97 A HN 0.300 nan 8.150 nan 0.000 0.458 98 R N -1.423 118.779 120.500 -0.497 0.000 3.264 98 R HA -0.191 4.149 4.340 0.001 0.000 0.251 98 R C -0.331 175.760 176.300 -0.348 0.000 0.971 98 R CA 1.022 56.887 56.100 -0.393 0.000 0.658 98 R CB -2.137 28.014 30.300 -0.248 0.000 1.095 98 R HN 0.768 nan 8.270 nan 0.000 0.443 99 Q N -0.899 118.584 119.800 -0.528 0.000 2.112 99 Q HA 0.181 4.521 4.340 0.001 0.000 0.222 99 Q C -0.430 175.468 176.000 -0.171 0.000 0.798 99 Q CA -0.238 55.390 55.803 -0.292 0.000 1.060 99 Q CB 1.350 29.997 28.738 -0.152 0.000 1.184 99 Q HN 0.236 nan 8.270 nan 0.000 0.475 100 S N 1.345 116.884 115.700 -0.269 0.000 2.568 100 S HA 0.213 4.684 4.470 0.001 0.000 0.282 100 S C 0.286 174.957 174.600 0.118 0.000 1.338 100 S CA 0.132 58.349 58.200 0.028 0.000 1.045 100 S CB 0.701 63.883 63.200 -0.030 0.000 0.873 100 S HN 0.251 nan 8.310 nan 0.000 0.516 101 R N 0.529 121.152 120.500 0.205 0.000 2.875 101 R HA 0.751 5.092 4.340 0.001 0.000 0.251 101 R C -0.490 175.934 176.300 0.207 0.000 1.123 101 R CA -0.875 55.330 56.100 0.174 0.000 1.064 101 R CB 0.939 31.337 30.300 0.164 0.000 1.205 101 R HN 0.639 nan 8.270 nan 0.000 0.503 102 A N 0.866 123.798 122.820 0.186 0.000 2.312 102 A HA 0.439 4.760 4.320 0.001 0.000 0.326 102 A C -0.221 177.478 177.584 0.192 0.000 1.172 102 A CA -0.652 51.521 52.037 0.227 0.000 0.821 102 A CB 0.954 20.034 19.000 0.134 0.000 1.166 102 A HN 0.392 nan 8.150 nan 0.000 0.493 103 V N 3.908 123.968 119.914 0.244 0.000 2.655 103 V HA 0.125 4.246 4.120 0.001 0.000 0.300 103 V C -1.949 174.222 176.094 0.128 0.000 1.044 103 V CA -0.728 61.712 62.300 0.234 0.000 1.095 103 V CB 0.613 32.632 31.823 0.326 0.000 0.952 103 V HN 0.775 nan 8.190 nan 0.000 0.485 104 P HA 0.192 nan 4.420 nan 0.000 0.265 104 P C 0.965 178.284 177.300 0.032 0.000 1.193 104 P CA 1.423 64.483 63.100 -0.067 0.000 0.765 104 P CB 0.521 31.945 31.700 -0.461 0.000 0.823 105 G N 2.518 111.407 108.800 0.149 0.000 2.267 105 G HA2 -0.367 3.594 3.960 0.001 0.000 0.257 105 G HA3 -0.367 3.594 3.960 0.001 0.000 0.257 105 G C 1.213 175.879 174.900 -0.389 0.000 0.998 105 G CA 0.542 45.707 45.100 0.109 0.000 0.620 105 G HN 0.670 nan 8.290 nan 0.000 0.529 106 A N 0.029 122.525 122.820 -0.540 0.000 1.873 106 A HA 0.327 4.648 4.320 0.001 0.000 0.215 106 A C 2.598 180.027 177.584 -0.258 0.000 1.186 106 A CA 2.679 54.292 52.037 -0.707 0.000 0.616 106 A CB -0.570 18.364 19.000 -0.109 0.000 0.823 106 A HN 1.085 nan 8.150 nan 0.000 0.442 107 V N 0.205 119.896 119.914 -0.370 0.000 2.295 107 V HA -0.281 3.840 4.120 0.001 0.000 0.246 107 V C 2.418 178.368 176.094 -0.240 0.000 1.049 107 V CA 2.335 64.286 62.300 -0.582 0.000 1.024 107 V CB -0.920 30.454 31.823 -0.749 0.000 0.648 107 V HN 0.633 nan 8.190 nan 0.000 0.447 108 E N -0.562 119.549 120.200 -0.149 0.000 2.058 108 E HA -0.251 4.100 4.350 0.001 0.000 0.194 108 E C 2.041 178.656 176.600 0.025 0.000 0.997 108 E CA 1.720 58.091 56.400 -0.048 0.000 0.801 108 E CB -0.261 29.424 29.700 -0.024 0.000 0.746 108 E HN 0.620 nan 8.360 nan 0.000 0.450 109 F N 2.222 122.101 119.950 -0.118 0.000 2.102 109 F HA -0.212 4.314 4.527 -0.000 0.000 0.298 109 F C 2.040 177.847 175.800 0.011 0.000 1.105 109 F CA 1.914 59.894 58.000 -0.033 0.000 1.239 109 F CB -0.461 38.529 39.000 -0.017 0.000 0.991 109 F HN -0.082 nan 8.300 nan 0.000 0.474 110 N N 0.299 118.947 118.700 -0.086 0.000 2.036 110 N HA -0.262 4.479 4.740 0.001 0.000 0.195 110 N C 1.490 176.902 175.510 -0.164 0.000 1.037 110 N CA 2.120 55.110 53.050 -0.099 0.000 0.855 110 N CB -0.346 38.310 38.487 0.282 0.000 1.033 110 N HN 0.228 nan 8.380 nan 0.000 0.423 111 N N -0.969 117.684 118.700 -0.078 0.000 2.270 111 N HA -0.134 4.607 4.740 0.001 0.000 0.181 111 N C 1.258 176.731 175.510 -0.062 0.000 1.016 111 N CA 0.632 53.648 53.050 -0.058 0.000 0.870 111 N CB -0.538 37.931 38.487 -0.030 0.000 0.979 111 N HN 0.442 nan 8.380 nan 0.000 0.431 112 Y N 1.485 121.676 120.300 -0.181 0.000 2.145 112 Y HA -0.155 4.395 4.550 -0.001 0.000 0.286 112 Y C 2.128 177.890 175.900 -0.231 0.000 1.145 112 Y CA 1.202 59.216 58.100 -0.143 0.000 1.148 112 Y CB -0.422 37.909 38.460 -0.216 0.000 0.981 112 Y HN -0.189 nan 8.280 nan 0.000 0.507 113 V N 1.221 120.765 119.914 -0.617 0.000 2.287 113 V HA -0.366 3.754 4.120 0.001 0.000 0.248 113 V C 1.975 177.761 176.094 -0.514 0.000 1.053 113 V CA 2.324 64.037 62.300 -0.980 0.000 1.027 113 V CB -0.762 30.361 31.823 -1.167 0.000 0.646 113 V HN 0.478 nan 8.190 nan 0.000 0.447 114 N N 0.447 118.934 118.700 -0.355 0.000 2.453 114 N HA -0.079 4.661 4.740 0.001 0.000 0.183 114 N C 1.779 177.180 175.510 -0.182 0.000 1.041 114 N CA 1.472 54.386 53.050 -0.228 0.000 0.900 114 N CB -0.132 38.249 38.487 -0.176 0.000 0.961 114 N HN 0.678 nan 8.380 nan 0.000 0.443 115 S N -1.515 114.063 115.700 -0.204 0.000 2.540 115 S HA 0.139 4.610 4.470 0.001 0.000 0.218 115 S C 0.107 174.374 174.600 -0.556 0.000 0.977 115 S CA -0.229 57.801 58.200 -0.283 0.000 0.918 115 S CB -0.160 62.898 63.200 -0.237 0.000 0.806 115 S HN 0.231 nan 8.310 nan 0.000 0.496 116 H N 1.516 120.408 119.070 -0.297 0.000 2.551 116 H HA 0.463 5.019 4.556 0.000 0.000 0.238 116 H C 0.114 175.462 175.328 0.033 0.000 1.345 116 H CA -0.553 55.374 56.048 -0.202 0.000 1.105 116 H CB -0.135 29.350 29.762 -0.462 0.000 1.805 116 H HN 0.271 nan 8.280 nan 0.000 0.553 117 N N -0.029 118.696 118.700 0.042 0.000 2.782 117 N HA -0.137 4.603 4.740 0.001 0.000 0.251 117 N C -0.072 175.550 175.510 0.186 0.000 1.101 117 N CA 1.114 54.212 53.050 0.080 0.000 0.764 117 N CB -0.809 37.711 38.487 0.055 0.000 1.122 117 N HN 0.725 nan 8.380 nan 0.000 0.561 118 G N -0.676 108.252 108.800 0.214 0.000 2.714 118 G HA2 0.657 4.618 3.960 0.001 0.000 0.292 118 G HA3 0.657 4.618 3.960 0.001 0.000 0.292 118 G C -1.270 173.626 174.900 -0.007 0.000 1.308 118 G CA -0.480 44.762 45.100 0.236 0.000 0.964 118 G HN 0.282 nan 8.290 nan 0.000 0.484 119 K N 0.007 120.358 120.400 -0.082 0.000 2.507 119 K HA 0.530 4.851 4.320 0.001 0.000 0.251 119 K C -0.982 175.277 176.600 -0.569 0.000 0.943 119 K CA -0.537 55.524 56.287 -0.378 0.000 0.794 119 K CB 1.827 34.040 32.500 -0.478 0.000 1.188 119 K HN 0.323 nan 8.250 nan 0.000 0.428 120 V N 5.408 124.944 119.914 -0.630 0.000 2.461 120 V HA 0.455 4.576 4.120 0.001 0.000 0.275 120 V C -0.445 174.997 176.094 -1.088 0.000 1.047 120 V CA -0.287 61.624 62.300 -0.649 0.000 0.955 120 V CB 0.136 31.675 31.823 -0.474 0.000 0.988 120 V HN 0.560 nan 8.190 nan 0.000 0.471 121 F N 3.783 123.383 119.950 -0.583 0.000 2.458 121 F HA 0.542 5.070 4.527 0.001 0.000 0.336 121 F C -0.146 175.344 175.800 -0.517 0.000 1.114 121 F CA -0.842 56.819 58.000 -0.565 0.000 0.987 121 F CB 1.324 40.163 39.000 -0.268 0.000 1.130 121 F HN 0.390 nan 8.300 nan 0.000 0.458 122 Y N 2.525 122.874 120.300 0.082 0.000 2.454 122 Y HA 0.493 5.044 4.550 0.002 0.000 0.345 122 Y C -0.268 175.782 175.900 0.250 0.000 0.970 122 Y CA -0.983 57.151 58.100 0.056 0.000 1.204 122 Y CB 0.627 38.959 38.460 -0.214 0.000 1.122 122 Y HN 0.165 nan 8.280 nan 0.000 0.514 123 V N 3.731 123.870 119.914 0.375 0.000 2.311 123 V HA 0.449 4.570 4.120 0.001 0.000 0.275 123 V C 0.016 176.291 176.094 0.302 0.000 1.022 123 V CA -0.295 62.221 62.300 0.359 0.000 0.830 123 V CB 1.215 33.280 31.823 0.404 0.000 1.012 123 V HN 0.833 nan 8.190 nan 0.000 0.452 124 T N 2.761 117.477 114.554 0.270 0.000 2.923 124 T HA 0.363 4.714 4.350 0.001 0.000 0.311 124 T C 0.104 174.907 174.700 0.171 0.000 1.183 124 T CA -0.621 61.617 62.100 0.229 0.000 1.020 124 T CB 1.711 70.743 68.868 0.273 0.000 1.165 124 T HN 0.445 nan 8.240 nan 0.000 0.482 125 N N 2.306 121.085 118.700 0.132 0.000 2.295 125 N HA 0.192 4.932 4.740 0.001 0.000 0.221 125 N C 0.346 175.926 175.510 0.117 0.000 1.129 125 N CA -0.092 53.011 53.050 0.087 0.000 0.836 125 N CB 0.060 38.563 38.487 0.027 0.000 1.040 125 N HN 0.454 nan 8.380 nan 0.000 0.494 126 R N 0.872 121.485 120.500 0.189 0.000 2.679 126 R HA 0.063 4.404 4.340 0.001 0.000 0.268 126 R C 0.523 176.907 176.300 0.141 0.000 1.044 126 R CA 0.245 56.480 56.100 0.226 0.000 1.105 126 R CB 0.891 31.316 30.300 0.208 0.000 0.989 126 R HN -0.007 nan 8.270 nan 0.000 0.447 127 K N 1.506 121.979 120.400 0.122 0.000 2.258 127 K HA -0.038 4.283 4.320 0.001 0.000 0.284 127 K C 0.353 176.971 176.600 0.029 0.000 1.051 127 K CA -0.137 56.192 56.287 0.071 0.000 0.923 127 K CB 1.050 33.592 32.500 0.069 0.000 1.046 127 K HN 0.459 nan 8.250 nan 0.000 0.474 128 D N 1.865 122.279 120.400 0.023 0.000 2.123 128 D HA -0.194 4.447 4.640 0.001 0.000 0.196 128 D C 1.453 177.737 176.300 -0.027 0.000 0.992 128 D CA 2.159 56.157 54.000 -0.004 0.000 0.833 128 D CB 0.299 41.103 40.800 0.006 0.000 0.954 128 D HN 0.581 nan 8.370 nan 0.000 0.455 129 S N -1.790 113.901 115.700 -0.016 0.000 2.414 129 S HA -0.100 4.371 4.470 0.001 0.000 0.227 129 S C 1.948 176.527 174.600 -0.035 0.000 1.022 129 S CA 1.504 59.689 58.200 -0.024 0.000 0.958 129 S CB -0.417 62.774 63.200 -0.014 0.000 0.797 129 S HN 0.412 nan 8.310 nan 0.000 0.493 130 T N -1.987 112.549 114.554 -0.031 0.000 2.975 130 T HA 0.383 4.734 4.350 0.001 0.000 0.261 130 T C 1.010 175.670 174.700 -0.066 0.000 0.984 130 T CA -0.194 61.880 62.100 -0.043 0.000 0.911 130 T CB 0.055 68.907 68.868 -0.026 0.000 1.127 130 T HN 0.400 nan 8.240 nan 0.000 0.514 131 E N 0.307 120.471 120.200 -0.061 0.000 2.601 131 E HA 0.291 4.641 4.350 0.001 0.000 0.219 131 E C 1.599 178.120 176.600 -0.131 0.000 0.964 131 E CA -0.216 56.131 56.400 -0.090 0.000 1.050 131 E CB 0.546 30.234 29.700 -0.021 0.000 1.068 131 E HN 0.352 nan 8.360 nan 0.000 0.496 132 K N 0.896 121.213 120.400 -0.138 0.000 2.057 132 K HA -0.064 4.257 4.320 0.001 0.000 0.206 132 K C 1.970 178.415 176.600 -0.257 0.000 1.050 132 K CA 1.427 57.584 56.287 -0.218 0.000 0.935 132 K CB 0.122 32.502 32.500 -0.200 0.000 0.715 132 K HN -0.093 nan 8.250 nan 0.000 0.439 133 S N 0.048 115.631 115.700 -0.195 0.000 2.359 133 S HA -0.129 4.341 4.470 0.001 0.000 0.224 133 S C 1.954 176.435 174.600 -0.199 0.000 1.035 133 S CA 1.430 59.521 58.200 -0.182 0.000 1.018 133 S CB -0.630 62.486 63.200 -0.140 0.000 0.876 133 S HN 0.641 nan 8.310 nan 0.000 0.448 134 G N 0.996 109.670 108.800 -0.210 0.000 2.408 134 G HA2 -0.167 3.794 3.960 0.001 0.000 0.217 134 G HA3 -0.167 3.794 3.960 0.001 0.000 0.217 134 G C 1.453 176.206 174.900 -0.245 0.000 1.150 134 G CA 1.435 46.392 45.100 -0.237 0.000 0.776 134 G HN 0.487 nan 8.290 nan 0.000 0.542 135 T N 1.423 115.826 114.554 -0.252 0.000 2.652 135 T HA -0.077 4.274 4.350 0.001 0.000 0.267 135 T C 2.375 176.918 174.700 -0.263 0.000 1.039 135 T CA 1.095 63.048 62.100 -0.245 0.000 1.153 135 T CB -0.174 68.540 68.868 -0.257 0.000 0.863 135 T HN 0.239 nan 8.240 nan 0.000 0.428 136 I N 0.914 121.277 120.570 -0.345 0.000 2.252 136 I HA -0.157 4.014 4.170 0.001 0.000 0.245 136 I C 2.458 178.493 176.117 -0.137 0.000 1.102 136 I CA 1.394 62.523 61.300 -0.284 0.000 1.385 136 I CB -0.364 37.433 38.000 -0.339 0.000 1.064 136 I HN 0.233 nan 8.210 nan 0.000 0.414 137 D N 0.964 121.278 120.400 -0.142 0.000 2.097 137 D HA -0.225 4.416 4.640 0.001 0.000 0.195 137 D C 1.772 178.028 176.300 -0.074 0.000 0.989 137 D CA 1.437 55.378 54.000 -0.099 0.000 0.827 137 D CB 0.087 40.819 40.800 -0.115 0.000 0.966 137 D HN 0.160 nan 8.370 nan 0.000 0.456 138 D N -0.663 119.675 120.400 -0.102 0.000 2.117 138 D HA -0.126 4.515 4.640 0.001 0.000 0.197 138 D C 2.132 178.446 176.300 0.024 0.000 0.987 138 D CA 0.816 54.778 54.000 -0.065 0.000 0.829 138 D CB -0.170 40.562 40.800 -0.113 0.000 0.961 138 D HN 0.361 nan 8.370 nan 0.000 0.460 139 M N 0.165 119.768 119.600 0.005 0.000 2.175 139 M HA -0.122 4.358 4.480 0.001 0.000 0.264 139 M C 2.046 178.485 176.300 0.231 0.000 1.063 139 M CA 1.183 56.550 55.300 0.112 0.000 1.119 139 M CB -0.093 32.411 32.600 -0.160 0.000 1.377 139 M HN -0.088 nan 8.290 nan 0.000 0.415 140 K N 0.069 120.534 120.400 0.107 0.000 2.026 140 K HA -0.191 4.129 4.320 0.001 0.000 0.208 140 K C 2.092 178.739 176.600 0.078 0.000 1.048 140 K CA 1.410 57.753 56.287 0.094 0.000 0.929 140 K CB -0.318 32.207 32.500 0.043 0.000 0.713 140 K HN 0.273 nan 8.250 nan 0.000 0.439 141 R N 1.296 121.828 120.500 0.053 0.000 2.096 141 R HA -0.097 4.244 4.340 0.001 0.000 0.235 141 R C 1.937 178.264 176.300 0.046 0.000 1.127 141 R CA 1.153 57.272 56.100 0.032 0.000 0.968 141 R CB -0.161 30.143 30.300 0.007 0.000 0.861 141 R HN 0.146 nan 8.270 nan 0.000 0.440 142 L N -0.560 120.721 121.223 0.098 0.000 2.478 142 L HA 0.144 4.485 4.340 0.001 0.000 0.223 142 L C 1.249 178.092 176.870 -0.046 0.000 1.140 142 L CA 0.756 55.641 54.840 0.074 0.000 0.842 142 L CB 0.239 42.426 42.059 0.214 0.000 0.953 142 L HN 0.683 nan 8.230 nan 0.000 0.452 143 G N -0.972 107.829 108.800 0.001 0.000 2.163 143 G HA2 -0.254 3.707 3.960 0.001 0.000 0.213 143 G HA3 -0.254 3.707 3.960 0.001 0.000 0.213 143 G C 0.106 174.951 174.900 -0.093 0.000 0.991 143 G CA -0.695 44.362 45.100 -0.071 0.000 0.653 143 G HN 0.116 nan 8.290 nan 0.000 0.518 144 F N 2.013 121.964 119.950 0.002 0.000 2.538 144 F HA 0.374 4.902 4.527 0.001 0.000 0.371 144 F C 0.991 176.800 175.800 0.014 0.000 1.087 144 F CA -0.370 57.633 58.000 0.006 0.000 1.250 144 F CB 0.473 39.468 39.000 -0.010 0.000 1.110 144 F HN -0.029 nan 8.300 nan 0.000 0.570 145 N N 1.270 120.072 118.700 0.171 0.000 2.493 145 N HA 0.401 5.141 4.740 0.001 0.000 0.275 145 N C 0.731 176.316 175.510 0.125 0.000 1.186 145 N CA 0.296 53.410 53.050 0.106 0.000 0.978 145 N CB 1.308 39.816 38.487 0.035 0.000 1.184 145 N HN 0.794 nan 8.380 nan 0.000 0.487 146 G N -0.776 108.073 108.800 0.081 0.000 2.182 146 G HA2 -0.223 3.738 3.960 0.001 0.000 0.248 146 G HA3 -0.223 3.738 3.960 0.001 0.000 0.248 146 G C 0.217 175.195 174.900 0.129 0.000 1.042 146 G CA 0.416 45.548 45.100 0.055 0.000 0.775 146 G HN 0.688 nan 8.290 nan 0.000 0.501 147 V N -1.661 118.363 119.914 0.182 0.000 2.993 147 V HA 0.507 4.628 4.120 0.001 0.000 0.377 147 V C 0.968 177.285 176.094 0.371 0.000 1.318 147 V CA -0.095 62.392 62.300 0.312 0.000 1.312 147 V CB 0.101 32.093 31.823 0.282 0.000 1.342 147 V HN 0.602 nan 8.190 nan 0.000 0.544 148 E N 0.114 120.458 120.200 0.240 0.000 2.408 148 E HA 0.066 4.417 4.350 0.001 0.000 0.259 148 E C 0.432 177.222 176.600 0.317 0.000 1.110 148 E CA -0.041 56.480 56.400 0.203 0.000 0.929 148 E CB 1.163 30.937 29.700 0.122 0.000 0.971 148 E HN 0.543 nan 8.360 nan 0.000 0.438 149 E N 0.862 121.190 120.200 0.214 0.000 2.160 149 E HA -0.180 4.171 4.350 0.001 0.000 0.195 149 E C 1.759 178.518 176.600 0.264 0.000 0.991 149 E CA 1.782 58.315 56.400 0.221 0.000 0.810 149 E CB -0.043 29.692 29.700 0.059 0.000 0.742 149 E HN 0.715 nan 8.360 nan 0.000 0.466 150 S N 0.201 116.006 115.700 0.174 0.000 2.555 150 S HA 0.053 4.524 4.470 0.001 0.000 0.230 150 S C 1.881 176.592 174.600 0.185 0.000 0.978 150 S CA 0.596 58.868 58.200 0.120 0.000 0.934 150 S CB 0.232 63.503 63.200 0.118 0.000 0.766 150 S HN 0.252 nan 8.310 nan 0.000 0.533 151 A N 0.217 123.161 122.820 0.207 0.000 2.169 151 A HA 0.432 4.753 4.320 0.001 0.000 0.212 151 A C 0.261 177.904 177.584 0.098 0.000 1.153 151 A CA -0.076 52.019 52.037 0.097 0.000 0.756 151 A CB -0.370 18.522 19.000 -0.180 0.000 0.813 151 A HN 0.502 nan 8.150 nan 0.000 0.471 152 F N -1.384 118.679 119.950 0.188 0.000 2.421 152 F HA 0.487 5.015 4.527 0.002 0.000 0.337 152 F C -0.368 175.380 175.800 -0.086 0.000 1.105 152 F CA -0.415 57.700 58.000 0.191 0.000 1.049 152 F CB 1.126 40.200 39.000 0.124 0.000 1.139 152 F HN 0.091 nan 8.300 nan 0.000 0.479 153 Y N 4.009 124.501 120.300 0.319 0.000 2.747 153 Y HA 0.384 4.935 4.550 0.001 0.000 0.362 153 Y C -0.489 175.524 175.900 0.188 0.000 1.026 153 Y CA -0.761 57.454 58.100 0.192 0.000 1.135 153 Y CB 0.330 38.860 38.460 0.117 0.000 1.175 153 Y HN 0.369 nan 8.280 nan 0.000 0.643 154 L N 1.566 122.938 121.223 0.248 0.000 2.466 154 L HA 0.202 4.543 4.340 0.001 0.000 0.257 154 L C 0.536 177.480 176.870 0.123 0.000 1.189 154 L CA -0.291 54.659 54.840 0.184 0.000 0.813 154 L CB 0.494 42.624 42.059 0.118 0.000 1.118 154 L HN 0.336 nan 8.230 nan 0.000 0.471 155 K N 1.214 121.671 120.400 0.095 0.000 2.412 155 K HA 0.065 4.385 4.320 0.001 0.000 0.281 155 K C 0.015 176.638 176.600 0.039 0.000 1.027 155 K CA 0.284 56.605 56.287 0.056 0.000 0.989 155 K CB 0.549 33.075 32.500 0.044 0.000 0.935 155 K HN 0.506 nan 8.250 nan 0.000 0.475 156 K N 2.481 122.896 120.400 0.025 0.000 2.758 156 K HA 0.055 4.376 4.320 0.001 0.000 0.247 156 K C 1.522 178.124 176.600 0.005 0.000 1.155 156 K CA 0.813 57.109 56.287 0.015 0.000 1.011 156 K CB -0.047 32.462 32.500 0.016 0.000 1.633 156 K HN 0.699 nan 8.250 nan 0.000 0.438 157 D N 0.916 121.313 120.400 -0.004 0.000 2.417 157 D HA 0.051 4.692 4.640 0.001 0.000 0.207 157 D C -0.018 176.267 176.300 -0.025 0.000 1.075 157 D CA 0.146 54.140 54.000 -0.011 0.000 0.851 157 D CB 0.588 41.382 40.800 -0.010 0.000 0.976 157 D HN -0.078 nan 8.370 nan 0.000 0.505 158 K N -0.256 120.119 120.400 -0.043 0.000 2.443 158 K HA 0.548 4.869 4.320 0.001 0.000 0.252 158 K C 0.612 177.151 176.600 -0.102 0.000 0.933 158 K CA -0.411 55.826 56.287 -0.084 0.000 0.792 158 K CB 1.480 33.906 32.500 -0.125 0.000 1.185 158 K HN 0.184 nan 8.250 nan 0.000 0.425 159 S N 0.652 116.291 115.700 -0.102 0.000 2.414 159 S HA 0.066 4.537 4.470 0.001 0.000 0.227 159 S C 1.070 175.539 174.600 -0.219 0.000 1.022 159 S CA 0.648 58.805 58.200 -0.073 0.000 0.958 159 S CB 0.019 63.265 63.200 0.076 0.000 0.797 159 S HN 0.864 nan 8.310 nan 0.000 0.493 160 A N 1.505 123.983 122.820 -0.569 0.000 2.498 160 A HA 0.238 4.558 4.320 0.001 0.000 0.239 160 A C 0.863 178.181 177.584 -0.443 0.000 1.068 160 A CA 0.054 51.642 52.037 -0.748 0.000 0.766 160 A CB 0.248 18.632 19.000 -1.026 0.000 1.003 160 A HN 0.365 nan 8.150 nan 0.000 0.497 161 K N 1.930 122.055 120.400 -0.459 0.000 2.354 161 K HA 0.160 4.481 4.320 0.001 0.000 0.194 161 K C 1.906 177.891 176.600 -1.025 0.000 1.038 161 K CA 0.744 56.647 56.287 -0.640 0.000 1.052 161 K CB 0.263 32.389 32.500 -0.625 0.000 0.861 161 K HN 0.761 nan 8.250 nan 0.000 0.535 162 A N 1.719 124.121 122.820 -0.697 0.000 1.940 162 A HA -0.166 4.154 4.320 0.001 0.000 0.219 162 A C 2.350 179.759 177.584 -0.292 0.000 1.176 162 A CA 1.982 53.737 52.037 -0.469 0.000 0.631 162 A CB -0.551 18.361 19.000 -0.146 0.000 0.814 162 A HN 0.306 nan 8.150 nan 0.000 0.446 163 A N -0.397 122.269 122.820 -0.256 0.000 1.933 163 A HA -0.145 4.175 4.320 0.001 0.000 0.218 163 A C 2.233 179.734 177.584 -0.137 0.000 1.175 163 A CA 1.518 53.470 52.037 -0.142 0.000 0.628 163 A CB -0.411 18.520 19.000 -0.115 0.000 0.814 163 A HN 0.555 nan 8.150 nan 0.000 0.444 164 R N -1.491 118.873 120.500 -0.226 0.000 2.092 164 R HA -0.058 4.283 4.340 0.001 0.000 0.231 164 R C 1.765 177.946 176.300 -0.197 0.000 1.119 164 R CA 1.366 57.344 56.100 -0.202 0.000 0.970 164 R CB -0.396 29.814 30.300 -0.150 0.000 0.864 164 R HN 0.525 nan 8.270 nan 0.000 0.440 165 F N 0.673 120.544 119.950 -0.132 0.000 2.126 165 F HA -0.119 4.410 4.527 0.003 0.000 0.299 165 F C 2.507 178.243 175.800 -0.107 0.000 1.096 165 F CA 0.830 58.776 58.000 -0.090 0.000 1.255 165 F CB -1.191 37.870 39.000 0.101 0.000 0.997 165 F HN 0.049 nan 8.300 nan 0.000 0.479 166 A N -0.173 122.710 122.820 0.106 0.000 1.969 166 A HA -0.173 4.147 4.320 0.001 0.000 0.218 166 A C 2.174 179.754 177.584 -0.007 0.000 1.169 166 A CA 1.495 53.564 52.037 0.054 0.000 0.635 166 A CB -0.745 18.278 19.000 0.038 0.000 0.810 166 A HN 0.426 nan 8.150 nan 0.000 0.445 167 E N -0.292 119.871 120.200 -0.062 0.000 2.077 167 E HA -0.174 4.177 4.350 0.001 0.000 0.193 167 E C 1.842 178.367 176.600 -0.124 0.000 0.989 167 E CA 1.289 57.653 56.400 -0.059 0.000 0.800 167 E CB -0.305 29.388 29.700 -0.012 0.000 0.746 167 E HN 0.715 nan 8.360 nan 0.000 0.452 168 I N 1.236 121.615 120.570 -0.319 0.000 2.226 168 I HA -0.270 3.901 4.170 0.001 0.000 0.245 168 I C 2.191 178.260 176.117 -0.080 0.000 1.100 168 I CA 1.295 62.349 61.300 -0.409 0.000 1.374 168 I CB -0.213 37.404 38.000 -0.640 0.000 1.057 168 I HN 0.082 nan 8.210 nan 0.000 0.413 169 E N 0.924 121.115 120.200 -0.016 0.000 2.110 169 E HA -0.238 4.113 4.350 0.001 0.000 0.193 169 E C 2.479 179.116 176.600 0.060 0.000 0.988 169 E CA 1.556 57.992 56.400 0.060 0.000 0.804 169 E CB -0.205 29.533 29.700 0.063 0.000 0.745 169 E HN 0.515 nan 8.360 nan 0.000 0.458 170 K N 0.913 121.337 120.400 0.040 0.000 2.280 170 K HA -0.108 4.213 4.320 0.001 0.000 0.202 170 K C 1.771 178.403 176.600 0.054 0.000 1.047 170 K CA 1.105 57.416 56.287 0.040 0.000 0.942 170 K CB -0.380 32.140 32.500 0.034 0.000 0.739 170 K HN -0.011 nan 8.250 nan 0.000 0.457 171 Q N -1.000 118.854 119.800 0.090 0.000 2.322 171 Q HA 0.182 4.522 4.340 0.001 0.000 0.203 171 Q C 0.982 177.022 176.000 0.066 0.000 0.923 171 Q CA 0.587 56.468 55.803 0.130 0.000 0.949 171 Q CB 0.294 29.167 28.738 0.225 0.000 1.039 171 Q HN 0.813 nan 8.270 nan 0.000 0.496 172 G N 0.140 108.949 108.800 0.016 0.000 2.131 172 G HA2 -0.266 3.695 3.960 0.001 0.000 0.223 172 G HA3 -0.266 3.695 3.960 0.001 0.000 0.223 172 G C -0.434 174.340 174.900 -0.210 0.000 0.990 172 G CA -0.349 44.686 45.100 -0.108 0.000 0.671 172 G HN 0.292 nan 8.290 nan 0.000 0.521 173 Y N 0.329 120.644 120.300 0.026 0.000 2.387 173 Y HA 0.608 5.158 4.550 0.001 0.000 0.330 173 Y C 0.611 176.524 175.900 0.022 0.000 1.133 173 Y CA -0.691 57.436 58.100 0.045 0.000 1.152 173 Y CB 1.363 39.870 38.460 0.078 0.000 1.215 173 Y HN 0.207 nan 8.280 nan 0.000 0.466 174 E N 3.199 123.507 120.200 0.179 0.000 2.133 174 E HA 0.403 4.754 4.350 0.001 0.000 0.274 174 E C -1.276 175.385 176.600 0.101 0.000 0.930 174 E CA -0.567 55.897 56.400 0.107 0.000 0.770 174 E CB 0.701 30.437 29.700 0.060 0.000 1.104 174 E HN 0.590 nan 8.360 nan 0.000 0.403 175 I N 5.991 126.580 120.570 0.031 0.000 2.421 175 I HA -0.006 4.165 4.170 0.001 0.000 0.291 175 I C 1.388 177.460 176.117 -0.074 0.000 1.089 175 I CA -0.230 61.016 61.300 -0.090 0.000 1.354 175 I CB 0.988 38.800 38.000 -0.313 0.000 1.413 175 I HN 0.560 nan 8.210 nan 0.000 0.513 176 V N 5.814 125.718 119.914 -0.016 0.000 3.052 176 V HA 0.235 4.355 4.120 0.001 0.000 0.254 176 V C 0.237 176.355 176.094 0.041 0.000 1.100 176 V CA 0.538 62.855 62.300 0.029 0.000 1.112 176 V CB -0.467 31.394 31.823 0.064 0.000 0.738 176 V HN 0.649 nan 8.190 nan 0.000 0.469 177 L N -3.237 117.986 121.223 0.000 0.000 2.710 177 L HA 0.726 5.067 4.340 0.001 0.000 0.260 177 L C -1.489 175.361 176.870 -0.033 0.000 0.993 177 L CA -1.202 53.688 54.840 0.083 0.000 0.877 177 L CB 1.264 43.435 42.059 0.187 0.000 1.461 177 L HN 0.005 nan 8.230 nan 0.000 0.413 178 Y N 0.366 120.814 120.300 0.246 0.000 2.446 178 Y HA 0.842 5.393 4.550 0.001 0.000 0.345 178 Y C -0.385 175.751 175.900 0.393 0.000 0.984 178 Y CA -1.060 57.218 58.100 0.297 0.000 1.058 178 Y CB 2.557 41.265 38.460 0.413 0.000 1.220 178 Y HN 0.470 nan 8.280 nan 0.000 0.455 179 V N 2.145 122.345 119.914 0.477 0.000 2.540 179 V HA 0.969 5.089 4.120 0.001 0.000 0.302 179 V C 0.024 176.315 176.094 0.329 0.000 1.035 179 V CA -0.545 61.981 62.300 0.377 0.000 0.873 179 V CB 1.310 33.291 31.823 0.263 0.000 0.992 179 V HN 0.969 nan 8.190 nan 0.000 0.428 180 G N 2.261 111.221 108.800 0.268 0.000 2.559 180 G HA2 0.508 4.468 3.960 0.001 0.000 0.291 180 G HA3 0.508 4.468 3.960 0.001 0.000 0.291 180 G C -0.551 174.385 174.900 0.059 0.000 1.424 180 G CA 0.125 45.261 45.100 0.060 0.000 0.786 180 G HN 0.611 nan 8.290 nan 0.000 0.485 181 D N -1.332 119.074 120.400 0.009 0.000 2.433 181 D HA 0.065 4.706 4.640 0.001 0.000 0.211 181 D C -0.047 176.244 176.300 -0.015 0.000 1.114 181 D CA -0.119 53.898 54.000 0.029 0.000 0.837 181 D CB 0.727 41.554 40.800 0.045 0.000 0.984 181 D HN 0.175 nan 8.370 nan 0.000 0.505 182 N N 0.968 119.601 118.700 -0.113 0.000 2.296 182 N HA 0.190 4.930 4.740 0.001 0.000 0.294 182 N C 1.018 176.367 175.510 -0.268 0.000 1.033 182 N CA -0.517 52.469 53.050 -0.107 0.000 0.839 182 N CB 2.260 40.694 38.487 -0.088 0.000 1.395 182 N HN -0.120 nan 8.380 nan 0.000 0.479 183 L N 1.200 122.357 121.223 -0.111 0.000 2.261 183 L HA -0.119 4.221 4.340 0.001 0.000 0.216 183 L C 0.778 177.489 176.870 -0.264 0.000 1.114 183 L CA 0.945 55.733 54.840 -0.088 0.000 0.777 183 L CB -0.091 42.022 42.059 0.090 0.000 0.910 183 L HN 0.504 nan 8.230 nan 0.000 0.440 184 D N -0.211 120.074 120.400 -0.193 0.000 2.371 184 D HA -0.112 4.529 4.640 0.001 0.000 0.221 184 D C 1.180 177.395 176.300 -0.142 0.000 0.986 184 D CA 0.698 54.628 54.000 -0.116 0.000 0.899 184 D CB -0.094 40.729 40.800 0.039 0.000 0.902 184 D HN 0.348 nan 8.370 nan 0.000 0.530 185 D N -0.567 119.628 120.400 -0.341 0.000 2.349 185 D HA -0.030 4.611 4.640 0.001 0.000 0.224 185 D C 0.816 176.961 176.300 -0.258 0.000 1.029 185 D CA 0.223 54.066 54.000 -0.261 0.000 0.879 185 D CB 0.016 40.573 40.800 -0.405 0.000 0.906 185 D HN 0.256 nan 8.370 nan 0.000 0.528 186 F N 0.032 119.901 119.950 -0.135 0.000 2.682 186 F HA 0.446 4.974 4.527 0.002 0.000 0.308 186 F C 1.430 177.023 175.800 -0.345 0.000 1.093 186 F CA -0.399 57.251 58.000 -0.584 0.000 1.244 186 F CB 0.727 39.080 39.000 -1.077 0.000 1.052 186 F HN -0.108 nan 8.300 nan 0.000 0.573 187 G N 0.249 109.116 108.800 0.113 0.000 2.362 187 G HA2 -0.025 3.936 3.960 0.001 0.000 0.288 187 G HA3 -0.025 3.936 3.960 0.001 0.000 0.288 187 G C -0.481 174.392 174.900 -0.045 0.000 1.305 187 G CA -0.690 44.473 45.100 0.106 0.000 0.910 187 G HN -0.133 nan 8.290 nan 0.000 0.518 188 N N -0.220 118.450 118.700 -0.049 0.000 2.205 188 N HA 0.102 4.843 4.740 0.001 0.000 0.201 188 N C 2.203 177.696 175.510 -0.029 0.000 1.128 188 N CA 1.136 54.151 53.050 -0.059 0.000 0.867 188 N CB 0.521 38.953 38.487 -0.091 0.000 0.996 188 N HN 0.741 nan 8.380 nan 0.000 0.503 189 T N -2.254 112.250 114.554 -0.084 0.000 2.962 189 T HA -0.068 4.283 4.350 0.001 0.000 0.270 189 T C 1.357 176.021 174.700 -0.060 0.000 1.088 189 T CA 1.139 63.214 62.100 -0.042 0.000 1.127 189 T CB -0.330 68.556 68.868 0.031 0.000 0.883 189 T HN 0.013 nan 8.240 nan 0.000 0.493 190 V N -2.887 116.936 119.914 -0.152 0.000 3.159 190 V HA 0.464 4.585 4.120 0.001 0.000 0.333 190 V C 0.222 176.289 176.094 -0.045 0.000 1.424 190 V CA -1.583 60.662 62.300 -0.092 0.000 1.125 190 V CB -1.603 30.142 31.823 -0.130 0.000 1.075 190 V HN 0.378 nan 8.190 nan 0.000 0.482 191 Y N 2.712 122.945 120.300 -0.111 0.000 2.632 191 Y HA 0.469 5.020 4.550 0.001 0.000 0.329 191 Y C 1.467 177.344 175.900 -0.039 0.000 1.174 191 Y CA 1.326 59.378 58.100 -0.079 0.000 1.469 191 Y CB 0.522 38.931 38.460 -0.084 0.000 1.242 191 Y HN 0.622 nan 8.280 nan 0.000 0.540 192 G N 3.853 112.267 108.800 -0.644 0.000 2.162 192 G HA2 -0.255 3.706 3.960 0.001 0.000 0.260 192 G HA3 -0.255 3.706 3.960 0.001 0.000 0.260 192 G C 0.135 174.938 174.900 -0.161 0.000 0.976 192 G CA 0.182 45.038 45.100 -0.407 0.000 0.655 192 G HN 0.497 nan 8.290 nan 0.000 0.533 193 K N -0.042 120.286 120.400 -0.119 0.000 2.090 193 K HA 0.671 4.992 4.320 0.001 0.000 0.249 193 K C 1.141 177.705 176.600 -0.060 0.000 0.995 193 K CA -0.704 55.549 56.287 -0.057 0.000 0.914 193 K CB 1.119 33.605 32.500 -0.022 0.000 1.057 193 K HN 0.246 nan 8.250 nan 0.000 0.462 194 L N 1.449 122.650 121.223 -0.036 0.000 2.468 194 L HA 0.124 4.465 4.340 0.001 0.000 0.254 194 L C 1.607 178.469 176.870 -0.013 0.000 1.171 194 L CA -0.533 54.284 54.840 -0.038 0.000 0.809 194 L CB 0.157 42.200 42.059 -0.027 0.000 1.155 194 L HN 0.493 nan 8.230 nan 0.000 0.473 195 N N 0.730 119.424 118.700 -0.009 0.000 2.289 195 N HA -0.128 4.613 4.740 0.001 0.000 0.184 195 N C 1.533 177.060 175.510 0.029 0.000 1.016 195 N CA 1.296 54.358 53.050 0.019 0.000 0.872 195 N CB -0.262 38.240 38.487 0.026 0.000 0.973 195 N HN 0.724 nan 8.380 nan 0.000 0.433 196 A N 1.282 124.114 122.820 0.021 0.000 1.883 196 A HA -0.160 4.161 4.320 0.001 0.000 0.217 196 A C 1.819 179.433 177.584 0.049 0.000 1.186 196 A CA 1.632 53.687 52.037 0.029 0.000 0.624 196 A CB -0.409 18.604 19.000 0.022 0.000 0.822 196 A HN 0.109 nan 8.150 nan 0.000 0.444 197 D N -0.679 119.751 120.400 0.049 0.000 2.178 197 D HA -0.089 4.552 4.640 0.001 0.000 0.202 197 D C 2.224 178.593 176.300 0.114 0.000 0.974 197 D CA 1.000 55.044 54.000 0.073 0.000 0.841 197 D CB -0.280 40.552 40.800 0.054 0.000 0.953 197 D HN 0.476 nan 8.370 nan 0.000 0.478 198 R N 0.294 120.850 120.500 0.094 0.000 2.073 198 R HA 0.077 4.418 4.340 0.001 0.000 0.229 198 R C 2.390 178.801 176.300 0.186 0.000 1.120 198 R CA 0.650 56.831 56.100 0.134 0.000 0.967 198 R CB -0.015 30.334 30.300 0.081 0.000 0.862 198 R HN 0.118 nan 8.270 nan 0.000 0.436 199 R N 0.481 121.049 120.500 0.112 0.000 2.105 199 R HA -0.092 4.249 4.340 0.001 0.000 0.239 199 R C 2.334 178.700 176.300 0.110 0.000 1.135 199 R CA 1.418 57.570 56.100 0.086 0.000 0.967 199 R CB -0.386 29.937 30.300 0.038 0.000 0.861 199 R HN 0.213 nan 8.270 nan 0.000 0.442 200 A N 0.961 123.854 122.820 0.122 0.000 1.902 200 A HA -0.200 4.121 4.320 0.001 0.000 0.217 200 A C 1.959 179.640 177.584 0.162 0.000 1.181 200 A CA 1.147 53.254 52.037 0.116 0.000 0.623 200 A CB -0.652 18.411 19.000 0.105 0.000 0.818 200 A HN 0.393 nan 8.150 nan 0.000 0.443 201 F N 0.894 120.901 119.950 0.095 0.000 2.126 201 F HA -0.187 4.341 4.527 0.002 0.000 0.299 201 F C 2.151 178.074 175.800 0.206 0.000 1.096 201 F CA 2.087 60.169 58.000 0.137 0.000 1.255 201 F CB -0.372 38.714 39.000 0.143 0.000 0.997 201 F HN 0.029 nan 8.300 nan 0.000 0.479 202 V N 0.699 120.727 119.914 0.190 0.000 2.295 202 V HA -0.299 3.822 4.120 0.001 0.000 0.246 202 V C 2.118 178.278 176.094 0.110 0.000 1.049 202 V CA 2.237 64.635 62.300 0.164 0.000 1.024 202 V CB -0.774 31.082 31.823 0.055 0.000 0.648 202 V HN 0.302 nan 8.190 nan 0.000 0.447 203 D N -0.216 120.216 120.400 0.053 0.000 2.144 203 D HA -0.191 4.450 4.640 0.001 0.000 0.199 203 D C 2.265 178.566 176.300 0.001 0.000 0.984 203 D CA 1.187 55.206 54.000 0.031 0.000 0.834 203 D CB -0.251 40.563 40.800 0.024 0.000 0.955 203 D HN 0.527 nan 8.370 nan 0.000 0.465 204 Q N -0.194 119.584 119.800 -0.036 0.000 2.436 204 Q HA 0.045 4.386 4.340 0.001 0.000 0.209 204 Q C 0.618 176.532 176.000 -0.142 0.000 0.965 204 Q CA 0.490 56.250 55.803 -0.072 0.000 0.910 204 Q CB 0.257 28.964 28.738 -0.052 0.000 0.980 204 Q HN 0.222 nan 8.270 nan 0.000 0.491 205 N N -0.162 118.433 118.700 -0.175 0.000 2.365 205 N HA 0.000 4.741 4.740 0.001 0.000 0.257 205 N C 0.542 175.966 175.510 -0.143 0.000 1.287 205 N CA 0.008 52.900 53.050 -0.263 0.000 0.882 205 N CB 0.632 38.821 38.487 -0.496 0.000 1.250 205 N HN 0.275 nan 8.380 nan 0.000 0.507 206 Q N 0.918 120.733 119.800 0.025 0.000 2.133 206 Q HA -0.143 4.197 4.340 0.001 0.000 0.208 206 Q C 1.666 177.708 176.000 0.071 0.000 0.991 206 Q CA 2.126 58.015 55.803 0.143 0.000 0.867 206 Q CB -0.121 28.653 28.738 0.060 0.000 0.911 206 Q HN 0.349 nan 8.270 nan 0.000 0.417 207 G N -0.157 108.598 108.800 -0.076 0.000 2.650 207 G HA2 -0.129 3.831 3.960 0.001 0.000 0.214 207 G HA3 -0.129 3.831 3.960 0.001 0.000 0.214 207 G C 1.084 175.858 174.900 -0.211 0.000 1.136 207 G CA 0.210 45.244 45.100 -0.110 0.000 0.789 207 G HN 0.274 nan 8.290 nan 0.000 0.536 208 K N -0.490 119.663 120.400 -0.412 0.000 2.305 208 K HA 0.108 4.429 4.320 0.001 0.000 0.199 208 K C -0.182 176.075 176.600 -0.572 0.000 1.047 208 K CA -0.113 55.785 56.287 -0.648 0.000 0.976 208 K CB 0.079 31.905 32.500 -1.124 0.000 0.765 208 K HN 0.267 nan 8.250 nan 0.000 0.474 209 F N 1.036 120.912 119.950 -0.124 0.000 2.504 209 F HA 0.166 4.694 4.527 0.002 0.000 0.369 209 F C 1.577 177.346 175.800 -0.052 0.000 1.082 209 F CA 0.644 58.609 58.000 -0.058 0.000 1.216 209 F CB 0.720 39.709 39.000 -0.018 0.000 1.108 209 F HN 0.291 nan 8.300 nan 0.000 0.554 210 G N 1.824 110.698 108.800 0.123 0.000 2.176 210 G HA2 -0.267 3.694 3.960 0.001 0.000 0.253 210 G HA3 -0.267 3.694 3.960 0.001 0.000 0.253 210 G C 1.140 176.045 174.900 0.009 0.000 0.979 210 G CA 0.316 45.448 45.100 0.054 0.000 0.641 210 G HN 0.517 nan 8.290 nan 0.000 0.530 211 K N -0.890 119.486 120.400 -0.041 0.000 2.557 211 K HA 0.247 4.568 4.320 0.001 0.000 0.246 211 K C 2.429 178.989 176.600 -0.068 0.000 1.206 211 K CA 1.530 57.781 56.287 -0.060 0.000 0.820 211 K CB -0.938 31.492 32.500 -0.117 0.000 1.588 211 K HN 0.451 nan 8.250 nan 0.000 0.409 212 T N -1.009 113.425 114.554 -0.200 0.000 3.014 212 T HA 0.264 4.615 4.350 0.001 0.000 0.250 212 T C 0.275 174.944 174.700 -0.050 0.000 1.060 212 T CA -0.021 61.980 62.100 -0.166 0.000 1.040 212 T CB -0.001 68.684 68.868 -0.306 0.000 0.971 212 T HN -0.135 nan 8.240 nan 0.000 0.497 213 F N 2.380 122.155 119.950 -0.292 0.000 2.375 213 F HA 0.561 5.090 4.527 0.003 0.000 0.361 213 F C -0.218 175.483 175.800 -0.165 0.000 1.117 213 F CA -3.099 54.593 58.000 -0.513 0.000 1.037 213 F CB 0.928 39.175 39.000 -1.255 0.000 1.192 213 F HN 0.018 nan 8.300 nan 0.000 0.452 214 I N 5.204 125.923 120.570 0.249 0.000 2.321 214 I HA 0.307 4.478 4.170 0.001 0.000 0.291 214 I C -0.074 176.221 176.117 0.297 0.000 0.998 214 I CA -0.539 60.872 61.300 0.184 0.000 1.227 214 I CB 1.277 39.287 38.000 0.018 0.000 1.368 214 I HN 0.385 nan 8.210 nan 0.000 0.466 215 M N 6.523 126.264 119.600 0.235 0.000 2.209 215 M HA 0.446 4.927 4.480 0.001 0.000 0.355 215 M C -0.490 175.842 176.300 0.054 0.000 1.171 215 M CA -0.688 54.748 55.300 0.227 0.000 1.069 215 M CB 1.920 34.632 32.600 0.186 0.000 1.622 215 M HN 0.226 nan 8.290 nan 0.000 0.459 216 L N 5.327 126.584 121.223 0.057 0.000 2.331 216 L HA 0.619 4.960 4.340 0.001 0.000 0.275 216 L C -2.050 174.865 176.870 0.075 0.000 1.022 216 L CA -1.647 53.202 54.840 0.015 0.000 0.812 216 L CB 1.659 43.743 42.059 0.041 0.000 1.257 216 L HN 0.366 nan 8.230 nan 0.000 0.435 217 P HA 0.252 nan 4.420 nan 0.000 0.285 217 P C -0.963 176.501 177.300 0.273 0.000 1.259 217 P CA -0.403 62.822 63.100 0.208 0.000 0.794 217 P CB 1.132 33.038 31.700 0.343 0.000 0.940 218 N N 1.926 120.738 118.700 0.188 0.000 2.594 218 N HA 0.353 5.094 4.740 0.001 0.000 0.280 218 N C -0.210 175.402 175.510 0.170 0.000 1.156 218 N CA -0.527 52.621 53.050 0.163 0.000 0.831 218 N CB 0.989 39.488 38.487 0.019 0.000 1.379 218 N HN 0.261 nan 8.380 nan 0.000 0.536 219 A N 2.826 125.785 122.820 0.232 0.000 2.307 219 A HA 0.085 4.406 4.320 0.001 0.000 0.218 219 A C 1.438 179.255 177.584 0.388 0.000 1.228 219 A CA 0.026 52.155 52.037 0.154 0.000 0.857 219 A CB -0.288 18.790 19.000 0.130 0.000 0.897 219 A HN 0.751 nan 8.150 nan 0.000 0.495 220 N N -0.813 118.136 118.700 0.414 0.000 2.482 220 N HA 0.098 4.839 4.740 0.001 0.000 0.179 220 N C -0.109 175.662 175.510 0.435 0.000 1.039 220 N CA 0.928 54.224 53.050 0.410 0.000 0.884 220 N CB 0.522 39.227 38.487 0.363 0.000 1.113 220 N HN 0.553 nan 8.380 nan 0.000 0.440 221 Y N -2.699 117.744 120.300 0.238 0.000 2.713 221 Y HA 0.613 5.164 4.550 0.002 0.000 0.335 221 Y C -0.324 175.452 175.900 -0.207 0.000 1.222 221 Y CA -0.449 57.565 58.100 -0.143 0.000 1.061 221 Y CB 0.902 39.266 38.460 -0.159 0.000 1.314 221 Y HN 0.053 nan 8.280 nan 0.000 0.453 222 G N -0.293 108.260 108.800 -0.411 0.000 2.340 222 G HA2 0.365 4.326 3.960 0.001 0.000 0.282 222 G HA3 0.365 4.326 3.960 0.001 0.000 0.282 222 G C 0.391 175.095 174.900 -0.327 0.000 1.312 222 G CA -0.190 44.712 45.100 -0.331 0.000 0.942 222 G HN 1.507 nan 8.290 nan 0.000 0.495 223 G N -0.048 108.664 108.800 -0.146 0.000 2.448 223 G HA2 -0.040 3.921 3.960 0.001 0.000 0.219 223 G HA3 -0.040 3.921 3.960 0.001 0.000 0.219 223 G C 1.573 176.394 174.900 -0.133 0.000 1.127 223 G CA 1.914 46.957 45.100 -0.095 0.000 0.766 223 G HN 1.065 nan 8.290 nan 0.000 0.552 224 W N 0.864 122.101 121.300 -0.105 0.000 2.465 224 W HA 0.107 4.767 4.660 0.001 0.000 0.268 224 W C 1.526 177.907 176.519 -0.230 0.000 1.242 224 W CA 0.782 58.042 57.345 -0.142 0.000 1.248 224 W CB -0.551 28.840 29.460 -0.114 0.000 1.118 224 W HN 0.395 nan 8.180 nan 0.000 0.587 225 E N 1.248 120.760 120.200 -1.146 0.000 2.028 225 E HA -0.075 4.276 4.350 0.001 0.000 0.190 225 E C 2.665 178.491 176.600 -1.290 0.000 0.984 225 E CA 1.632 57.283 56.400 -1.249 0.000 0.800 225 E CB -0.677 28.318 29.700 -1.174 0.000 0.758 225 E HN 0.210 nan 8.360 nan 0.000 0.448 226 G N 0.249 108.391 108.800 -1.096 0.000 2.450 226 G HA2 -0.234 3.727 3.960 0.001 0.000 0.220 226 G HA3 -0.234 3.727 3.960 0.001 0.000 0.220 226 G C 1.478 176.011 174.900 -0.612 0.000 1.130 226 G CA 0.696 45.081 45.100 -1.191 0.000 0.760 226 G HN 0.417 nan 8.290 nan 0.000 0.557 227 G N 0.440 109.000 108.800 -0.400 0.000 2.625 227 G HA2 0.017 3.977 3.960 0.001 0.000 0.214 227 G HA3 0.017 3.977 3.960 0.001 0.000 0.214 227 G C 1.585 176.376 174.900 -0.182 0.000 1.132 227 G CA 0.163 45.141 45.100 -0.204 0.000 0.782 227 G HN 0.450 nan 8.290 nan 0.000 0.538 228 L N -0.311 120.726 121.223 -0.311 0.000 2.291 228 L HA 0.310 4.651 4.340 0.001 0.000 0.214 228 L C 1.260 178.076 176.870 -0.090 0.000 1.120 228 L CA 0.687 55.412 54.840 -0.192 0.000 0.799 228 L CB -0.179 41.713 42.059 -0.277 0.000 0.925 228 L HN 0.293 nan 8.230 nan 0.000 0.446 229 A N -1.203 121.566 122.820 -0.084 0.000 2.594 229 A HA 0.546 4.867 4.320 0.001 0.000 0.296 229 A C -0.404 177.179 177.584 -0.003 0.000 1.056 229 A CA -0.334 51.705 52.037 0.003 0.000 0.693 229 A CB 0.458 19.507 19.000 0.082 0.000 1.278 229 A HN 0.003 nan 8.150 nan 0.000 0.408 230 E N 0.237 120.436 120.200 -0.003 0.000 2.480 230 E HA 0.450 4.801 4.350 0.001 0.000 0.258 230 E C 1.495 178.099 176.600 0.007 0.000 0.984 230 E CA 0.552 56.951 56.400 -0.003 0.000 0.930 230 E CB -0.268 29.433 29.700 0.001 0.000 0.936 230 E HN 2.702 nan 8.360 nan 0.000 0.466 231 G N 1.238 110.044 108.800 0.010 0.000 2.179 231 G HA2 -0.382 3.579 3.960 0.001 0.000 0.257 231 G HA3 -0.382 3.579 3.960 0.001 0.000 0.257 231 G C 0.863 175.771 174.900 0.013 0.000 1.010 231 G CA 1.179 46.291 45.100 0.020 0.000 0.736 231 G HN 1.349 nan 8.290 nan 0.000 0.513 232 Y N 0.145 120.341 120.300 -0.173 0.000 2.102 232 Y HA -0.112 4.439 4.550 0.002 0.000 0.280 232 Y C 2.326 178.100 175.900 -0.210 0.000 1.178 232 Y CA 2.703 60.644 58.100 -0.265 0.000 1.146 232 Y CB -0.301 37.866 38.460 -0.487 0.000 0.968 232 Y HN 0.273 nan 8.280 nan 0.000 0.504 233 F N 0.303 120.323 119.950 0.117 0.000 2.604 233 F HA 0.040 4.568 4.527 0.001 0.000 0.298 233 F C 2.362 178.137 175.800 -0.042 0.000 1.131 233 F CA 1.467 59.489 58.000 0.036 0.000 1.457 233 F CB -0.901 38.141 39.000 0.071 0.000 1.095 233 F HN 0.133 nan 8.300 nan 0.000 0.574 234 K N 0.571 121.029 120.400 0.097 0.000 2.361 234 K HA 0.085 4.406 4.320 0.001 0.000 0.194 234 K C 0.893 177.479 176.600 -0.024 0.000 1.032 234 K CA 0.145 56.458 56.287 0.043 0.000 1.048 234 K CB -0.570 31.955 32.500 0.043 0.000 0.842 234 K HN 0.178 nan 8.250 nan 0.000 0.526 235 K N 2.331 122.672 120.400 -0.099 0.000 2.219 235 K HA 0.146 4.467 4.320 0.001 0.000 0.258 235 K C -0.277 176.251 176.600 -0.120 0.000 1.008 235 K CA -0.090 56.118 56.287 -0.132 0.000 0.928 235 K CB 0.602 32.967 32.500 -0.225 0.000 0.983 235 K HN 0.613 nan 8.250 nan 0.000 0.484 236 D N -0.009 120.339 120.400 -0.088 0.000 2.414 236 D HA 0.002 4.643 4.640 0.001 0.000 0.251 236 D C 0.667 176.914 176.300 -0.089 0.000 1.252 236 D CA -0.345 53.615 54.000 -0.066 0.000 0.999 236 D CB 0.089 40.866 40.800 -0.039 0.000 1.093 236 D HN 0.370 nan 8.370 nan 0.000 0.515 237 T N -0.841 113.679 114.554 -0.057 0.000 2.684 237 T HA -0.210 4.141 4.350 0.001 0.000 0.267 237 T C 2.145 176.812 174.700 -0.055 0.000 1.036 237 T CA 3.031 65.098 62.100 -0.054 0.000 1.148 237 T CB -0.846 68.006 68.868 -0.026 0.000 0.863 237 T HN 0.620 nan 8.240 nan 0.000 0.436 238 Q N 0.811 120.589 119.800 -0.038 0.000 2.124 238 Q HA 0.029 4.370 4.340 0.001 0.000 0.202 238 Q C 2.658 178.633 176.000 -0.042 0.000 0.977 238 Q CA 1.993 57.781 55.803 -0.025 0.000 0.850 238 Q CB -1.629 27.102 28.738 -0.011 0.000 0.901 238 Q HN 0.680 nan 8.270 nan 0.000 0.429 239 G N 0.033 108.792 108.800 -0.069 0.000 2.408 239 G HA2 -0.235 3.726 3.960 0.001 0.000 0.217 239 G HA3 -0.235 3.726 3.960 0.001 0.000 0.217 239 G C 1.679 176.501 174.900 -0.130 0.000 1.150 239 G CA 0.944 45.991 45.100 -0.088 0.000 0.776 239 G HN 0.667 nan 8.290 nan 0.000 0.542 240 Q N -0.324 119.350 119.800 -0.209 0.000 2.123 240 Q HA 0.078 4.419 4.340 0.001 0.000 0.199 240 Q C 2.588 178.574 176.000 -0.023 0.000 0.966 240 Q CA 0.637 56.267 55.803 -0.288 0.000 0.845 240 Q CB -0.129 28.331 28.738 -0.462 0.000 0.907 240 Q HN 0.506 nan 8.270 nan 0.000 0.439 241 I N 1.053 121.612 120.570 -0.018 0.000 2.163 241 I HA -0.325 3.846 4.170 0.001 0.000 0.243 241 I C 2.541 178.677 176.117 0.031 0.000 1.085 241 I CA 1.294 62.606 61.300 0.020 0.000 1.347 241 I CB -0.260 37.742 38.000 0.004 0.000 1.044 241 I HN 0.156 nan 8.210 nan 0.000 0.408 242 K N 1.253 121.661 120.400 0.013 0.000 2.057 242 K HA -0.191 4.130 4.320 0.001 0.000 0.207 242 K C 2.194 178.817 176.600 0.038 0.000 1.049 242 K CA 1.465 57.763 56.287 0.019 0.000 0.931 242 K CB -0.110 32.392 32.500 0.004 0.000 0.714 242 K HN 0.297 nan 8.250 nan 0.000 0.440 243 A N 1.506 124.360 122.820 0.057 0.000 1.902 243 A HA -0.171 4.150 4.320 0.001 0.000 0.217 243 A C 2.092 179.741 177.584 0.108 0.000 1.181 243 A CA 1.510 53.609 52.037 0.103 0.000 0.623 243 A CB -0.459 18.668 19.000 0.211 0.000 0.818 243 A HN 0.346 nan 8.150 nan 0.000 0.443 244 R N -0.571 120.008 120.500 0.132 0.000 2.073 244 R HA -0.021 4.320 4.340 0.001 0.000 0.234 244 R C 2.078 178.419 176.300 0.068 0.000 1.134 244 R CA 1.525 57.688 56.100 0.105 0.000 0.952 244 R CB -0.522 29.850 30.300 0.120 0.000 0.850 244 R HN 0.496 nan 8.270 nan 0.000 0.433 245 L N 0.593 121.849 121.223 0.055 0.000 2.093 245 L HA -0.161 4.180 4.340 0.001 0.000 0.208 245 L C 1.562 178.451 176.870 0.031 0.000 1.085 245 L CA 0.980 55.842 54.840 0.038 0.000 0.755 245 L CB -0.379 41.698 42.059 0.030 0.000 0.904 245 L HN 0.136 nan 8.230 nan 0.000 0.435 246 D N 0.253 120.673 120.400 0.032 0.000 2.264 246 D HA -0.101 4.539 4.640 0.001 0.000 0.208 246 D C 2.107 178.421 176.300 0.024 0.000 0.966 246 D CA 1.215 55.230 54.000 0.025 0.000 0.864 246 D CB 0.131 40.946 40.800 0.024 0.000 0.933 246 D HN 0.289 nan 8.370 nan 0.000 0.499 247 A N 0.256 123.094 122.820 0.030 0.000 2.119 247 A HA 0.046 4.367 4.320 0.001 0.000 0.216 247 A C 1.144 178.740 177.584 0.020 0.000 1.152 247 A CA 0.003 52.055 52.037 0.024 0.000 0.708 247 A CB 0.038 19.055 19.000 0.028 0.000 0.805 247 A HN 0.038 nan 8.150 nan 0.000 0.460 248 V N 1.721 121.649 119.914 0.023 0.000 2.540 248 V HA -0.018 4.102 4.120 0.001 0.000 0.297 248 V C 0.118 176.223 176.094 0.018 0.000 1.024 248 V CA 0.411 62.722 62.300 0.019 0.000 1.105 248 V CB 0.498 32.334 31.823 0.022 0.000 0.938 248 V HN 0.598 nan 8.190 nan 0.000 0.482 249 Q N 3.662 123.471 119.800 0.016 0.000 2.331 249 Q HA 0.678 5.019 4.340 0.001 0.000 0.257 249 Q C -0.243 175.782 176.000 0.043 0.000 0.957 249 Q CA -0.253 55.565 55.803 0.024 0.000 0.923 249 Q CB 1.728 30.475 28.738 0.015 0.000 1.212 249 Q HN 0.878 nan 8.270 nan 0.000 0.443 250 A N 2.342 125.196 122.820 0.058 0.000 2.355 250 A HA 0.436 4.756 4.320 0.001 0.000 0.317 250 A C -1.486 176.189 177.584 0.152 0.000 1.094 250 A CA -0.649 51.444 52.037 0.093 0.000 0.764 250 A CB 0.657 19.691 19.000 0.056 0.000 1.230 250 A HN 0.793 nan 8.150 nan 0.000 0.448 251 W N 3.107 124.398 121.300 -0.015 0.000 2.231 251 W HA 0.194 4.855 4.660 0.002 0.000 0.341 251 W C 0.377 176.890 176.519 -0.010 0.000 1.298 251 W CA 0.582 57.919 57.345 -0.013 0.000 1.266 251 W CB 0.603 30.054 29.460 -0.015 0.000 1.172 251 W HN 0.806 nan 8.180 nan 0.000 0.568 252 D N 2.455 122.703 120.400 -0.253 0.000 2.349 252 D HA 0.092 4.733 4.640 0.001 0.000 0.224 252 D C 1.615 177.467 176.300 -0.747 0.000 1.029 252 D CA 0.625 54.400 54.000 -0.374 0.000 0.879 252 D CB -0.394 40.300 40.800 -0.177 0.000 0.906 252 D HN 0.791 nan 8.370 nan 0.000 0.528 253 G N -1.132 106.602 108.800 -1.777 0.000 2.159 253 G HA2 -0.145 3.815 3.960 0.001 0.000 0.256 253 G HA3 -0.145 3.815 3.960 0.001 0.000 0.256 253 G C 0.452 174.799 174.900 -0.922 0.000 0.977 253 G CA 0.588 44.528 45.100 -1.933 0.000 0.652 253 G HN 0.857 nan 8.290 nan 0.000 0.531 254 K N -0.325 119.792 120.400 -0.472 0.000 2.258 254 K HA 0.967 5.287 4.320 0.001 0.000 0.236 254 K C 0.385 177.147 176.600 0.269 0.000 1.008 254 K CA -0.246 56.025 56.287 -0.027 0.000 0.869 254 K CB 0.942 33.412 32.500 -0.050 0.000 1.171 254 K HN 0.588 nan 8.250 nan 0.000 0.447 255 L N 0.000 121.332 121.223 0.182 0.000 2.949 255 L HA 0.000 4.341 4.340 0.001 0.000 0.249 255 L CA 0.000 54.945 54.840 0.175 0.000 0.813 255 L CB 0.000 42.130 42.059 0.118 0.000 0.961 255 L HN 0.000 nan 8.230 nan 0.000 0.502