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 2pvh_1_A DATA FIRST_RESID 6 DATA SEQUENCE MSKARVYADV NVLRPKEYWD YEALTVQWGE QDDYEVVRKV GRGKYSEVFE DATA SEQUENCE GINVNNNEKC IIKILKPVKK KKIKREIKIL QNLXGGPNIV KLLDIVRDQH DATA SEQUENCE SKTPSLIFEY VNNTDFKVLY PTLTDYDIRY YIYELLKALD YCHSQGIMHR DATA SEQUENCE DVKPHNVMID HELRKLRLID WGLAEFYHPG KEYNVRVASR YFKGPELLVD DATA SEQUENCE LQDYDYSLDM WSLGCMFAGM IFRKEPFFYG HDNHDQLVKI AKVLGTDGLN DATA SEQUENCE AYLNKYRIEL DPQLEALVGR HSRKPWLKFM NADNQHLVSP EAIDFLDKLL DATA SEQUENCE RYDHQERLTA LEAMTHPYFQ QVRAAENS 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.406 176.300 0.176 0.000 1.140 6 M CA 0.000 55.372 55.300 0.120 0.000 0.988 6 M CB 0.000 32.645 32.600 0.075 0.000 1.302 7 S N 2.259 118.097 115.700 0.231 0.000 2.565 7 S HA 0.837 5.345 4.470 0.065 0.000 0.274 7 S C -0.532 174.211 174.600 0.237 0.000 1.309 7 S CA -0.233 58.144 58.200 0.295 0.000 1.043 7 S CB 0.568 63.987 63.200 0.364 0.000 0.939 7 S HN 0.575 nan 8.310 nan 0.000 0.504 8 K N 1.864 122.411 120.400 0.244 0.000 2.536 8 K HA 0.753 5.111 4.320 0.065 0.000 0.269 8 K C -0.929 175.785 176.600 0.190 0.000 0.965 8 K CA -1.082 55.359 56.287 0.258 0.000 0.860 8 K CB 1.190 33.825 32.500 0.224 0.000 1.423 8 K HN 0.554 nan 8.250 nan 0.000 0.438 9 A N 1.664 124.550 122.820 0.111 0.000 2.498 9 A HA 0.162 4.520 4.320 0.065 0.000 0.239 9 A C 0.441 178.067 177.584 0.071 0.000 1.068 9 A CA -0.289 51.722 52.037 -0.044 0.000 0.766 9 A CB 0.047 18.834 19.000 -0.356 0.000 1.003 9 A HN 0.837 nan 8.150 nan 0.000 0.497 10 R N 0.394 120.926 120.500 0.053 0.000 2.275 10 R HA 0.117 4.496 4.340 0.065 0.000 0.199 10 R C 0.197 176.493 176.300 -0.008 0.000 0.989 10 R CA 1.069 57.191 56.100 0.037 0.000 1.016 10 R CB -0.204 30.113 30.300 0.027 0.000 0.918 10 R HN 0.728 nan 8.270 nan 0.000 0.473 11 V N -5.256 114.639 119.914 -0.032 0.000 3.114 11 V HA 0.298 4.456 4.120 0.065 0.000 0.308 11 V C -0.602 175.468 176.094 -0.039 0.000 1.168 11 V CA -1.359 60.822 62.300 -0.197 0.000 1.015 11 V CB 1.412 32.913 31.823 -0.537 0.000 1.050 11 V HN 0.322 nan 8.190 nan 0.000 0.433 12 Y N 0.043 120.386 120.300 0.071 0.000 4.236 12 Y HA -0.310 4.279 4.550 0.065 0.000 0.220 12 Y C 1.810 177.883 175.900 0.290 0.000 1.115 12 Y CA 0.894 59.047 58.100 0.088 0.000 1.811 12 Y CB -2.204 36.175 38.460 -0.134 0.000 1.581 12 Y HN 1.087 nan 8.280 nan 0.000 0.643 13 A N 0.412 123.467 122.820 0.391 0.000 1.978 13 A HA -0.190 4.169 4.320 0.065 0.000 0.220 13 A C 1.894 179.696 177.584 0.362 0.000 1.170 13 A CA 1.920 54.231 52.037 0.455 0.000 0.636 13 A CB -0.364 18.825 19.000 0.316 0.000 0.810 13 A HN 0.535 nan 8.150 nan 0.000 0.448 14 D N -0.940 119.610 120.400 0.250 0.000 2.368 14 D HA 0.140 4.819 4.640 0.065 0.000 0.218 14 D C 1.187 177.575 176.300 0.147 0.000 1.112 14 D CA 0.336 54.435 54.000 0.164 0.000 0.834 14 D CB -0.603 40.268 40.800 0.118 0.000 0.953 14 D HN 0.146 nan 8.370 nan 0.000 0.505 15 V N 1.196 121.225 119.914 0.192 0.000 2.252 15 V HA -0.282 3.876 4.120 0.065 0.000 0.249 15 V C 2.015 178.166 176.094 0.095 0.000 1.056 15 V CA 1.907 64.279 62.300 0.120 0.000 1.022 15 V CB -0.544 31.351 31.823 0.121 0.000 0.641 15 V HN 0.327 nan 8.190 nan 0.000 0.445 16 N N -0.250 118.527 118.700 0.128 0.000 2.457 16 N HA -0.041 4.738 4.740 0.065 0.000 0.180 16 N C 1.619 177.169 175.510 0.066 0.000 1.050 16 N CA 0.817 53.939 53.050 0.121 0.000 0.906 16 N CB 0.117 38.574 38.487 -0.050 0.000 0.968 16 N HN 0.383 nan 8.380 nan 0.000 0.445 17 V N 1.182 121.127 119.914 0.051 0.000 2.453 17 V HA -0.084 4.075 4.120 0.065 0.000 0.247 17 V C 2.174 178.326 176.094 0.095 0.000 1.048 17 V CA 1.076 63.406 62.300 0.049 0.000 1.049 17 V CB -0.254 31.593 31.823 0.040 0.000 0.672 17 V HN 0.227 nan 8.190 nan 0.000 0.457 18 L N -1.040 120.237 121.223 0.089 0.000 2.375 18 L HA 0.096 4.475 4.340 0.065 0.000 0.215 18 L C 1.286 178.205 176.870 0.081 0.000 1.108 18 L CA 0.469 55.354 54.840 0.075 0.000 0.830 18 L CB -0.163 41.926 42.059 0.049 0.000 0.959 18 L HN 0.216 nan 8.230 nan 0.000 0.457 19 R N 0.295 120.862 120.500 0.111 0.000 2.500 19 R HA 0.309 4.687 4.340 0.065 0.000 0.275 19 R C -2.208 174.222 176.300 0.217 0.000 1.051 19 R CA -1.921 54.239 56.100 0.098 0.000 1.088 19 R CB 0.067 30.337 30.300 -0.051 0.000 1.063 19 R HN -0.184 nan 8.270 nan 0.000 0.511 20 P HA -0.067 nan 4.420 nan 0.000 0.266 20 P C 0.043 177.329 177.300 -0.022 0.000 1.195 20 P CA 0.207 63.349 63.100 0.070 0.000 0.768 20 P CB 0.566 32.281 31.700 0.024 0.000 0.838 21 K N 3.230 123.539 120.400 -0.152 0.000 2.218 21 K HA -0.216 4.143 4.320 0.065 0.000 0.205 21 K C 1.475 177.479 176.600 -0.993 0.000 1.046 21 K CA 1.426 57.266 56.287 -0.745 0.000 0.933 21 K CB 0.072 32.283 32.500 -0.481 0.000 0.728 21 K HN 0.503 nan 8.250 nan 0.000 0.454 22 E N -0.491 119.430 120.200 -0.464 0.000 2.347 22 E HA -0.227 4.161 4.350 0.065 0.000 0.196 22 E C 1.696 178.128 176.600 -0.280 0.000 1.008 22 E CA 0.787 56.975 56.400 -0.353 0.000 0.852 22 E CB -0.468 29.123 29.700 -0.181 0.000 0.783 22 E HN 0.517 nan 8.360 nan 0.000 0.505 23 Y N 2.087 122.201 120.300 -0.309 0.000 2.184 23 Y HA -0.169 4.419 4.550 0.064 0.000 0.290 23 Y C 1.987 177.806 175.900 -0.135 0.000 1.129 23 Y CA 2.039 60.082 58.100 -0.096 0.000 1.144 23 Y CB -0.209 38.296 38.460 0.074 0.000 0.995 23 Y HN 0.215 nan 8.280 nan 0.000 0.513 24 W N -0.879 120.266 121.300 -0.259 0.000 3.107 24 W HA 0.238 4.937 4.660 0.065 0.000 0.293 24 W C -0.070 176.034 176.519 -0.690 0.000 1.239 24 W CA 0.238 57.012 57.345 -0.952 0.000 1.653 24 W CB -0.559 28.599 29.460 -0.503 0.000 1.068 24 W HN 0.052 nan 8.180 nan 0.000 0.615 25 D N 2.472 122.359 120.400 -0.855 0.000 2.608 25 D HA -0.041 4.637 4.640 0.065 0.000 0.224 25 D C 1.224 177.290 176.300 -0.390 0.000 1.123 25 D CA -0.461 53.136 54.000 -0.672 0.000 1.030 25 D CB -0.639 39.646 40.800 -0.860 0.000 1.093 25 D HN 0.292 nan 8.370 nan 0.000 0.497 26 Y N 0.247 120.431 120.300 -0.194 0.000 2.483 26 Y HA 0.015 4.604 4.550 0.064 0.000 0.291 26 Y C 1.437 177.310 175.900 -0.046 0.000 1.143 26 Y CA 0.633 58.691 58.100 -0.071 0.000 1.289 26 Y CB -0.428 38.088 38.460 0.093 0.000 0.983 26 Y HN 0.179 nan 8.280 nan 0.000 0.556 27 E N 0.589 120.598 120.200 -0.319 0.000 2.427 27 E HA 0.059 4.448 4.350 0.065 0.000 0.196 27 E C 1.974 178.506 176.600 -0.113 0.000 1.028 27 E CA 0.510 56.809 56.400 -0.168 0.000 0.864 27 E CB -0.001 29.550 29.700 -0.250 0.000 0.813 27 E HN 0.640 nan 8.360 nan 0.000 0.514 28 A N 0.706 123.435 122.820 -0.151 0.000 2.238 28 A HA 0.083 4.441 4.320 0.065 0.000 0.210 28 A C 0.851 178.378 177.584 -0.094 0.000 1.179 28 A CA -0.292 51.668 52.037 -0.128 0.000 0.827 28 A CB -0.033 18.860 19.000 -0.178 0.000 0.856 28 A HN 0.187 nan 8.150 nan 0.000 0.488 29 L N 1.910 123.090 121.223 -0.071 0.000 2.525 29 L HA 0.278 4.657 4.340 0.065 0.000 0.278 29 L C 0.429 177.262 176.870 -0.062 0.000 1.218 29 L CA 1.216 56.019 54.840 -0.062 0.000 0.878 29 L CB 0.488 42.528 42.059 -0.032 0.000 1.127 29 L HN 0.254 nan 8.230 nan 0.000 0.492 30 T N 2.795 117.301 114.554 -0.079 0.000 2.963 30 T HA 0.482 4.871 4.350 0.065 0.000 0.343 30 T C -0.193 174.421 174.700 -0.143 0.000 1.146 30 T CA -0.811 61.242 62.100 -0.077 0.000 1.016 30 T CB 0.245 69.082 68.868 -0.052 0.000 1.046 30 T HN 0.416 nan 8.240 nan 0.000 0.496 31 V N 4.266 124.041 119.914 -0.231 0.000 2.617 31 V HA 0.084 4.243 4.120 0.065 0.000 0.304 31 V C 0.440 176.235 176.094 -0.498 0.000 1.040 31 V CA 0.035 62.047 62.300 -0.481 0.000 1.149 31 V CB 0.096 31.383 31.823 -0.893 0.000 0.914 31 V HN 0.802 nan 8.190 nan 0.000 0.487 32 Q N 4.209 123.768 119.800 -0.402 0.000 2.465 32 Q HA 0.234 4.613 4.340 0.065 0.000 0.237 32 Q C -0.724 175.156 176.000 -0.199 0.000 1.051 32 Q CA -0.124 55.552 55.803 -0.211 0.000 0.874 32 Q CB 0.881 29.555 28.738 -0.106 0.000 1.207 32 Q HN 0.738 nan 8.270 nan 0.000 0.508 33 W N 1.590 122.896 121.300 0.009 0.000 2.251 33 W HA 0.312 5.011 4.660 0.065 0.000 0.327 33 W C 1.314 177.847 176.519 0.024 0.000 1.361 33 W CA -0.200 57.154 57.345 0.014 0.000 1.234 33 W CB 0.517 29.987 29.460 0.016 0.000 1.212 33 W HN 0.590 nan 8.180 nan 0.000 0.557 34 G N 1.555 110.520 108.800 0.277 0.000 2.546 34 G HA2 0.198 4.197 3.960 0.065 0.000 0.239 34 G HA3 0.198 4.197 3.960 0.065 0.000 0.239 34 G C -0.632 174.387 174.900 0.198 0.000 1.476 34 G CA -0.608 44.613 45.100 0.202 0.000 1.064 34 G HN 0.365 nan 8.290 nan 0.000 0.561 35 E N 0.028 120.331 120.200 0.172 0.000 2.092 35 E HA 0.146 4.535 4.350 0.065 0.000 0.271 35 E C 0.941 177.620 176.600 0.130 0.000 0.919 35 E CA -0.467 55.998 56.400 0.108 0.000 0.760 35 E CB 1.846 31.564 29.700 0.030 0.000 1.106 35 E HN 0.529 nan 8.360 nan 0.000 0.408 36 Q N 3.019 122.887 119.800 0.114 0.000 2.096 36 Q HA -0.226 4.152 4.340 0.065 0.000 0.208 36 Q C 0.742 176.792 176.000 0.083 0.000 0.993 36 Q CA 2.091 57.963 55.803 0.114 0.000 0.862 36 Q CB 0.173 28.940 28.738 0.049 0.000 0.915 36 Q HN 0.407 nan 8.270 nan 0.000 0.416 37 D N 0.074 120.482 120.400 0.014 0.000 2.312 37 D HA -0.106 4.573 4.640 0.065 0.000 0.211 37 D C 0.856 177.091 176.300 -0.109 0.000 0.964 37 D CA 0.766 54.748 54.000 -0.030 0.000 0.877 37 D CB -0.153 40.626 40.800 -0.036 0.000 0.924 37 D HN 0.416 nan 8.370 nan 0.000 0.515 38 D N -0.326 119.940 120.400 -0.224 0.000 2.309 38 D HA -0.107 4.572 4.640 0.065 0.000 0.212 38 D C -0.042 175.810 176.300 -0.747 0.000 0.968 38 D CA 0.792 54.466 54.000 -0.544 0.000 0.882 38 D CB 0.207 40.518 40.800 -0.816 0.000 0.918 38 D HN 0.327 nan 8.370 nan 0.000 0.503 39 Y N 0.289 120.594 120.300 0.009 0.000 2.376 39 Y HA 0.437 5.026 4.550 0.065 0.000 0.340 39 Y C 0.191 176.088 175.900 -0.005 0.000 0.965 39 Y CA -0.886 57.220 58.100 0.010 0.000 1.078 39 Y CB 1.608 40.082 38.460 0.023 0.000 1.193 39 Y HN -0.339 nan 8.280 nan 0.000 0.452 40 E N 1.564 121.834 120.200 0.117 0.000 2.238 40 E HA 0.514 4.903 4.350 0.065 0.000 0.267 40 E C -1.240 175.384 176.600 0.040 0.000 0.887 40 E CA -1.076 55.351 56.400 0.046 0.000 0.769 40 E CB 2.718 32.425 29.700 0.013 0.000 1.187 40 E HN 0.330 nan 8.360 nan 0.000 0.416 41 V N 3.522 123.423 119.914 -0.021 0.000 2.572 41 V HA -0.025 4.134 4.120 0.065 0.000 0.291 41 V C 0.829 176.936 176.094 0.022 0.000 1.039 41 V CA 0.335 62.613 62.300 -0.036 0.000 1.055 41 V CB 1.191 32.869 31.823 -0.241 0.000 0.969 41 V HN 0.635 nan 8.190 nan 0.000 0.482 42 V N 5.219 125.182 119.914 0.081 0.000 2.690 42 V HA 0.246 4.404 4.120 0.065 0.000 0.240 42 V C 0.556 176.717 176.094 0.111 0.000 1.078 42 V CA 0.829 63.173 62.300 0.073 0.000 1.102 42 V CB -0.022 31.833 31.823 0.054 0.000 0.800 42 V HN 1.011 nan 8.190 nan 0.000 0.479 43 R N 0.044 120.656 120.500 0.187 0.000 2.644 43 R HA 0.400 4.779 4.340 0.065 0.000 0.257 43 R C -1.036 175.444 176.300 0.301 0.000 1.082 43 R CA -0.784 55.443 56.100 0.212 0.000 0.927 43 R CB 1.511 31.890 30.300 0.131 0.000 1.258 43 R HN 0.020 nan 8.270 nan 0.000 0.459 44 K N 1.457 122.023 120.400 0.277 0.000 2.350 44 K HA 0.176 4.535 4.320 0.065 0.000 0.279 44 K C 0.569 177.152 176.600 -0.029 0.000 1.027 44 K CA 0.033 56.330 56.287 0.015 0.000 0.969 44 K CB 1.122 33.589 32.500 -0.054 0.000 0.954 44 K HN 0.590 nan 8.250 nan 0.000 0.474 45 V N 0.135 119.987 119.914 -0.104 0.000 3.497 45 V HA 0.459 4.618 4.120 0.065 0.000 0.272 45 V C 0.398 176.453 176.094 -0.065 0.000 1.474 45 V CA 0.368 62.651 62.300 -0.029 0.000 1.025 45 V CB 0.429 32.281 31.823 0.049 0.000 0.820 45 V HN 0.744 nan 8.190 nan 0.000 0.437 46 G N 0.819 109.534 108.800 -0.141 0.000 2.623 46 G HA2 0.769 4.768 3.960 0.065 0.000 0.290 46 G HA3 0.769 4.768 3.960 0.065 0.000 0.290 46 G C -1.564 173.248 174.900 -0.147 0.000 1.437 46 G CA -0.496 44.543 45.100 -0.101 0.000 0.798 46 G HN 0.756 nan 8.290 nan 0.000 0.488 47 R N -1.263 119.192 120.500 -0.075 0.000 2.692 47 R HA 0.874 5.252 4.340 0.065 0.000 0.269 47 R C -0.226 176.060 176.300 -0.024 0.000 1.030 47 R CA -0.197 55.864 56.100 -0.065 0.000 0.882 47 R CB 1.140 31.398 30.300 -0.069 0.000 1.250 47 R HN 1.698 nan 8.270 nan 0.000 0.465 48 G N 0.198 108.985 108.800 -0.021 0.000 2.663 48 G HA2 0.323 4.322 3.960 0.065 0.000 0.299 48 G HA3 0.323 4.322 3.960 0.065 0.000 0.299 48 G C -0.824 174.027 174.900 -0.082 0.000 1.372 48 G CA -0.687 44.393 45.100 -0.034 0.000 0.781 48 G HN 0.649 nan 8.290 nan 0.000 0.491 49 K N -1.367 118.913 120.400 -0.200 0.000 2.486 49 K HA 0.101 4.460 4.320 0.065 0.000 0.194 49 K C 0.477 176.820 176.600 -0.428 0.000 1.033 49 K CA 1.150 57.225 56.287 -0.353 0.000 1.004 49 K CB -0.008 32.177 32.500 -0.524 0.000 0.798 49 K HN 0.389 nan 8.250 nan 0.000 0.495 50 Y N 1.037 121.348 120.300 0.018 0.000 2.445 50 Y HA 0.189 4.778 4.550 0.065 0.000 0.247 50 Y C 0.444 176.375 175.900 0.052 0.000 1.129 50 Y CA -0.326 57.794 58.100 0.033 0.000 1.251 50 Y CB 0.980 39.457 38.460 0.028 0.000 1.176 50 Y HN 0.223 nan 8.280 nan 0.000 0.522 51 S N -1.392 114.400 115.700 0.153 0.000 2.643 51 S HA 0.472 4.981 4.470 0.065 0.000 0.266 51 S C -1.387 173.261 174.600 0.080 0.000 1.130 51 S CA -1.204 57.079 58.200 0.139 0.000 0.817 51 S CB 2.254 65.556 63.200 0.170 0.000 1.107 51 S HN 0.067 nan 8.310 nan 0.000 0.471 52 E N 0.266 120.523 120.200 0.095 0.000 2.234 52 E HA 0.643 5.031 4.350 0.065 0.000 0.266 52 E C -1.413 175.130 176.600 -0.095 0.000 0.877 52 E CA -0.946 55.430 56.400 -0.040 0.000 0.758 52 E CB 2.331 32.059 29.700 0.047 0.000 1.170 52 E HN 0.492 nan 8.360 nan 0.000 0.415 53 V N 3.644 123.359 119.914 -0.331 0.000 2.513 53 V HA 0.529 4.687 4.120 0.065 0.000 0.299 53 V C -0.875 174.932 176.094 -0.478 0.000 1.035 53 V CA -0.657 61.531 62.300 -0.186 0.000 0.889 53 V CB 0.697 32.494 31.823 -0.043 0.000 0.988 53 V HN 0.498 nan 8.190 nan 0.000 0.440 54 F N 0.945 120.969 119.950 0.123 0.000 2.576 54 F HA 0.487 5.053 4.527 0.065 0.000 0.313 54 F C 0.169 176.060 175.800 0.151 0.000 1.078 54 F CA -0.904 57.167 58.000 0.119 0.000 0.921 54 F CB 1.621 40.680 39.000 0.098 0.000 1.232 54 F HN 0.484 nan 8.300 nan 0.000 0.459 55 E N 1.059 121.456 120.200 0.328 0.000 2.338 55 E HA 0.555 4.944 4.350 0.065 0.000 0.272 55 E C -0.257 176.467 176.600 0.206 0.000 1.029 55 E CA -0.128 56.440 56.400 0.280 0.000 0.872 55 E CB 1.021 30.850 29.700 0.216 0.000 1.015 55 E HN 0.871 nan 8.360 nan 0.000 0.417 56 G N 3.445 112.342 108.800 0.161 0.000 3.105 56 G HA2 0.610 4.609 3.960 0.065 0.000 0.277 56 G HA3 0.610 4.609 3.960 0.065 0.000 0.277 56 G C -1.346 173.599 174.900 0.076 0.000 1.375 56 G CA -0.749 44.428 45.100 0.127 0.000 0.962 56 G HN 0.607 nan 8.290 nan 0.000 0.541 57 I N 0.248 120.878 120.570 0.100 0.000 2.607 57 I HA 0.357 4.566 4.170 0.065 0.000 0.290 57 I C -1.260 174.926 176.117 0.114 0.000 1.129 57 I CA -0.995 60.349 61.300 0.073 0.000 1.042 57 I CB 2.170 40.184 38.000 0.023 0.000 1.242 57 I HN 0.425 nan 8.210 nan 0.000 0.421 58 N N 6.720 125.493 118.700 0.121 0.000 2.402 58 N HA 0.051 4.829 4.740 0.065 0.000 0.252 58 N C 1.162 176.646 175.510 -0.043 0.000 1.118 58 N CA 0.033 53.118 53.050 0.058 0.000 0.945 58 N CB 1.492 40.051 38.487 0.120 0.000 1.147 58 N HN 0.650 nan 8.380 nan 0.000 0.495 59 V N 2.062 121.912 119.914 -0.108 0.000 2.568 59 V HA -0.207 3.952 4.120 0.065 0.000 0.253 59 V C 1.742 177.790 176.094 -0.076 0.000 1.072 59 V CA 1.324 63.574 62.300 -0.083 0.000 1.084 59 V CB -0.431 31.334 31.823 -0.097 0.000 0.676 59 V HN 0.514 nan 8.190 nan 0.000 0.469 60 N N 2.867 121.506 118.700 -0.101 0.000 2.047 60 N HA -0.142 4.636 4.740 0.065 0.000 0.193 60 N C 1.625 177.115 175.510 -0.033 0.000 1.055 60 N CA 2.240 55.249 53.050 -0.068 0.000 0.847 60 N CB -0.562 37.878 38.487 -0.079 0.000 1.038 60 N HN 0.854 nan 8.380 nan 0.000 0.427 61 N N 0.126 118.815 118.700 -0.017 0.000 2.412 61 N HA 0.000 4.779 4.740 0.065 0.000 0.184 61 N C -0.349 175.164 175.510 0.007 0.000 1.101 61 N CA 0.195 53.247 53.050 0.003 0.000 0.881 61 N CB -0.232 38.268 38.487 0.021 0.000 0.969 61 N HN 0.090 nan 8.380 nan 0.000 0.459 62 N N -0.795 117.906 118.700 0.001 0.000 2.741 62 N HA -0.193 4.586 4.740 0.065 0.000 0.251 62 N C -1.287 174.229 175.510 0.009 0.000 1.112 62 N CA 1.059 54.110 53.050 0.002 0.000 0.750 62 N CB -1.155 37.330 38.487 -0.003 0.000 1.119 62 N HN 0.605 nan 8.380 nan 0.000 0.561 63 E N 0.343 120.559 120.200 0.027 0.000 2.283 63 E HA 0.286 4.675 4.350 0.065 0.000 0.267 63 E C 0.096 176.713 176.600 0.029 0.000 1.045 63 E CA -0.699 55.720 56.400 0.032 0.000 0.884 63 E CB 1.121 30.855 29.700 0.056 0.000 1.106 63 E HN 0.109 nan 8.360 nan 0.000 0.408 64 K N 0.464 120.857 120.400 -0.012 0.000 2.180 64 K HA 0.268 4.626 4.320 0.065 0.000 0.251 64 K C -0.092 176.552 176.600 0.073 0.000 1.014 64 K CA -0.214 56.020 56.287 -0.087 0.000 0.913 64 K CB 0.376 32.635 32.500 -0.401 0.000 1.008 64 K HN 0.646 nan 8.250 nan 0.000 0.490 65 C N -1.196 118.172 119.300 0.114 0.000 3.295 65 C HA 0.573 5.072 4.460 0.065 0.000 0.341 65 C C -1.424 173.756 174.990 0.317 0.000 1.418 65 C CA -1.226 57.936 59.018 0.239 0.000 1.240 65 C CB 0.446 28.298 27.740 0.186 0.000 1.562 65 C HN 0.571 nan 8.230 nan 0.000 0.457 66 I N 1.853 122.615 120.570 0.320 0.000 2.406 66 I HA 0.486 4.694 4.170 0.065 0.000 0.290 66 I C -0.395 175.896 176.117 0.291 0.000 0.999 66 I CA -0.768 60.740 61.300 0.347 0.000 1.124 66 I CB 1.556 39.770 38.000 0.357 0.000 1.289 66 I HN 0.655 nan 8.210 nan 0.000 0.441 67 I N 6.170 126.917 120.570 0.295 0.000 2.359 67 I HA 0.267 4.476 4.170 0.065 0.000 0.284 67 I C 0.282 176.614 176.117 0.358 0.000 1.018 67 I CA -0.614 60.837 61.300 0.252 0.000 1.173 67 I CB 1.152 39.281 38.000 0.216 0.000 1.326 67 I HN 0.425 nan 8.210 nan 0.000 0.462 68 K N 8.287 128.875 120.400 0.314 0.000 2.299 68 K HA 0.478 4.837 4.320 0.065 0.000 0.268 68 K C -0.669 176.091 176.600 0.266 0.000 1.075 68 K CA -0.468 56.014 56.287 0.326 0.000 0.936 68 K CB 0.593 33.361 32.500 0.446 0.000 1.228 68 K HN 0.583 nan 8.250 nan 0.000 0.454 69 I N 6.387 127.141 120.570 0.308 0.000 2.337 69 I HA 0.108 4.317 4.170 0.065 0.000 0.291 69 I C 0.129 176.372 176.117 0.211 0.000 1.046 69 I CA -0.585 60.864 61.300 0.249 0.000 1.324 69 I CB 0.691 38.870 38.000 0.299 0.000 1.409 69 I HN 0.415 nan 8.210 nan 0.000 0.494 70 L N 7.174 128.503 121.223 0.177 0.000 2.349 70 L HA 0.335 4.714 4.340 0.065 0.000 0.275 70 L C 0.438 177.396 176.870 0.147 0.000 1.115 70 L CA -0.632 54.309 54.840 0.167 0.000 0.820 70 L CB 0.406 42.561 42.059 0.160 0.000 1.135 70 L HN 0.560 nan 8.230 nan 0.000 0.445 71 K N 2.723 123.214 120.400 0.152 0.000 2.138 71 K HA 0.294 4.653 4.320 0.065 0.000 0.251 71 K C -2.219 174.456 176.600 0.125 0.000 1.015 71 K CA -1.628 54.735 56.287 0.127 0.000 0.917 71 K CB 0.137 32.707 32.500 0.117 0.000 1.021 71 K HN 0.312 nan 8.250 nan 0.000 0.485 72 P HA -0.103 nan 4.420 nan 0.000 0.260 72 P C -1.088 176.278 177.300 0.109 0.000 1.172 72 P CA 0.305 63.458 63.100 0.088 0.000 0.760 72 P CB 0.446 32.186 31.700 0.067 0.000 0.773 73 V N 3.635 123.610 119.914 0.102 0.000 3.204 73 V HA 0.280 4.439 4.120 0.065 0.000 0.298 73 V C -1.170 174.975 176.094 0.086 0.000 1.328 73 V CA -1.086 61.275 62.300 0.103 0.000 1.035 73 V CB 2.395 34.282 31.823 0.107 0.000 1.095 73 V HN 0.232 nan 8.190 nan 0.000 0.442 74 K N 3.245 123.692 120.400 0.078 0.000 2.485 74 K HA 0.084 4.443 4.320 0.065 0.000 0.277 74 K C 1.069 177.720 176.600 0.087 0.000 0.990 74 K CA 0.061 56.394 56.287 0.076 0.000 0.994 74 K CB 0.502 33.046 32.500 0.073 0.000 0.906 74 K HN 0.692 nan 8.250 nan 0.000 0.488 75 K N 3.539 123.994 120.400 0.091 0.000 2.160 75 K HA -0.222 4.136 4.320 0.065 0.000 0.206 75 K C 1.607 178.277 176.600 0.116 0.000 1.047 75 K CA 1.677 58.027 56.287 0.106 0.000 0.930 75 K CB 0.099 32.658 32.500 0.098 0.000 0.720 75 K HN 0.524 nan 8.250 nan 0.000 0.450 76 K N 1.119 121.592 120.400 0.122 0.000 2.057 76 K HA -0.185 4.173 4.320 0.065 0.000 0.207 76 K C 2.226 178.943 176.600 0.194 0.000 1.049 76 K CA 1.654 58.050 56.287 0.182 0.000 0.931 76 K CB -0.098 32.508 32.500 0.176 0.000 0.714 76 K HN 0.051 nan 8.250 nan 0.000 0.440 77 K N 0.880 121.346 120.400 0.110 0.000 2.097 77 K HA -0.118 4.241 4.320 0.065 0.000 0.205 77 K C 2.136 178.742 176.600 0.010 0.000 1.050 77 K CA 1.297 57.604 56.287 0.033 0.000 0.938 77 K CB -0.130 32.368 32.500 -0.004 0.000 0.718 77 K HN 0.280 nan 8.250 nan 0.000 0.442 78 I N 0.825 121.427 120.570 0.053 0.000 2.315 78 I HA -0.245 3.963 4.170 0.065 0.000 0.248 78 I C 1.659 177.799 176.117 0.038 0.000 1.117 78 I CA 1.356 62.689 61.300 0.055 0.000 1.404 78 I CB 0.059 38.120 38.000 0.102 0.000 1.071 78 I HN 0.164 nan 8.210 nan 0.000 0.419 79 K N 0.213 120.656 120.400 0.072 0.000 2.148 79 K HA -0.190 4.169 4.320 0.065 0.000 0.204 79 K C 2.247 178.890 176.600 0.073 0.000 1.050 79 K CA 0.936 57.271 56.287 0.080 0.000 0.942 79 K CB -0.135 32.457 32.500 0.152 0.000 0.724 79 K HN 0.317 nan 8.250 nan 0.000 0.446 80 R N 1.481 121.961 120.500 -0.033 0.000 2.066 80 R HA -0.158 4.221 4.340 0.065 0.000 0.232 80 R C 2.148 178.339 176.300 -0.182 0.000 1.131 80 R CA 1.624 57.492 56.100 -0.385 0.000 0.955 80 R CB 0.006 29.863 30.300 -0.738 0.000 0.851 80 R HN 0.191 nan 8.270 nan 0.000 0.432 81 E N 0.288 120.429 120.200 -0.098 0.000 2.106 81 E HA -0.181 4.208 4.350 0.065 0.000 0.192 81 E C 1.990 178.584 176.600 -0.011 0.000 0.984 81 E CA 1.211 57.594 56.400 -0.028 0.000 0.806 81 E CB -0.024 29.693 29.700 0.028 0.000 0.750 81 E HN 0.406 nan 8.360 nan 0.000 0.458 82 I N 0.658 121.216 120.570 -0.019 0.000 2.179 82 I HA -0.248 3.960 4.170 0.065 0.000 0.242 82 I C 2.570 178.659 176.117 -0.047 0.000 1.088 82 I CA 1.018 62.292 61.300 -0.043 0.000 1.357 82 I CB -0.213 37.739 38.000 -0.081 0.000 1.051 82 I HN 0.032 nan 8.210 nan 0.000 0.409 83 K N 1.606 122.001 120.400 -0.008 0.000 2.063 83 K HA -0.128 4.231 4.320 0.065 0.000 0.208 83 K C 1.854 178.446 176.600 -0.014 0.000 1.048 83 K CA 1.679 57.984 56.287 0.030 0.000 0.928 83 K CB -0.423 32.181 32.500 0.175 0.000 0.713 83 K HN 0.258 nan 8.250 nan 0.000 0.442 84 I N 0.183 120.706 120.570 -0.078 0.000 2.226 84 I HA -0.269 3.939 4.170 0.065 0.000 0.245 84 I C 2.048 177.990 176.117 -0.292 0.000 1.100 84 I CA 0.997 62.139 61.300 -0.264 0.000 1.374 84 I CB -0.172 37.628 38.000 -0.333 0.000 1.057 84 I HN 0.129 nan 8.210 nan 0.000 0.413 85 L N 0.013 121.113 121.223 -0.205 0.000 2.083 85 L HA -0.238 4.140 4.340 0.065 0.000 0.209 85 L C 2.651 179.439 176.870 -0.137 0.000 1.083 85 L CA 1.434 56.157 54.840 -0.195 0.000 0.752 85 L CB -0.504 41.543 42.059 -0.021 0.000 0.899 85 L HN 0.318 nan 8.230 nan 0.000 0.433 86 Q N -0.453 119.289 119.800 -0.097 0.000 2.079 86 Q HA -0.156 4.223 4.340 0.065 0.000 0.200 86 Q C 1.936 177.908 176.000 -0.047 0.000 0.974 86 Q CA 1.232 56.997 55.803 -0.064 0.000 0.840 86 Q CB -0.154 28.550 28.738 -0.057 0.000 0.898 86 Q HN 0.488 nan 8.270 nan 0.000 0.430 87 N N 0.347 119.003 118.700 -0.074 0.000 2.244 87 N HA -0.039 4.740 4.740 0.065 0.000 0.183 87 N C 0.796 176.322 175.510 0.026 0.000 1.016 87 N CA 0.830 53.874 53.050 -0.011 0.000 0.866 87 N CB -0.025 38.386 38.487 -0.127 0.000 0.980 87 N HN 0.148 nan 8.380 nan 0.000 0.430 91 G N 0.574 109.152 108.800 -0.370 0.000 2.606 91 G HA2 0.508 4.506 3.960 0.065 0.000 0.252 91 G HA3 0.508 4.506 3.960 0.065 0.000 0.252 91 G C -2.481 172.099 174.900 -0.533 0.000 1.206 91 G CA -0.980 43.563 45.100 -0.929 0.000 0.861 91 G HN 0.030 nan 8.290 nan 0.000 0.561 92 P HA 0.043 nan 4.420 nan 0.000 0.258 92 P C -0.056 177.153 177.300 -0.153 0.000 1.187 92 P CA 0.087 63.028 63.100 -0.264 0.000 0.767 92 P CB 0.266 31.824 31.700 -0.237 0.000 0.770 93 N N 0.952 119.593 118.700 -0.097 0.000 2.714 93 N HA -0.156 4.623 4.740 0.065 0.000 0.250 93 N C -0.366 175.155 175.510 0.018 0.000 1.117 93 N CA 0.936 53.962 53.050 -0.041 0.000 0.719 93 N CB -1.121 37.332 38.487 -0.057 0.000 1.081 93 N HN 0.360 nan 8.380 nan 0.000 0.557 94 I N 0.729 121.307 120.570 0.013 0.000 2.342 94 I HA 0.201 4.410 4.170 0.065 0.000 0.291 94 I C 1.338 177.502 176.117 0.078 0.000 1.010 94 I CA -0.844 60.513 61.300 0.095 0.000 1.308 94 I CB 1.185 39.184 38.000 -0.002 0.000 1.400 94 I HN -0.178 nan 8.210 nan 0.000 0.488 95 V N 7.415 127.423 119.914 0.156 0.000 2.814 95 V HA -0.082 4.077 4.120 0.065 0.000 0.307 95 V C 0.624 176.790 176.094 0.121 0.000 1.089 95 V CA 0.242 62.599 62.300 0.095 0.000 1.212 95 V CB 0.569 32.399 31.823 0.012 0.000 0.912 95 V HN 0.836 nan 8.190 nan 0.000 0.497 96 K N 6.048 126.547 120.400 0.165 0.000 2.281 96 K HA 0.395 4.754 4.320 0.065 0.000 0.272 96 K C -0.825 175.947 176.600 0.288 0.000 1.048 96 K CA -0.822 55.567 56.287 0.171 0.000 0.898 96 K CB 1.082 33.644 32.500 0.103 0.000 1.128 96 K HN 0.624 nan 8.250 nan 0.000 0.460 97 L N 6.499 127.854 121.223 0.221 0.000 2.369 97 L HA 0.134 4.512 4.340 0.065 0.000 0.279 97 L C 0.168 177.003 176.870 -0.059 0.000 1.108 97 L CA 0.443 55.298 54.840 0.026 0.000 0.852 97 L CB 0.462 42.495 42.059 -0.042 0.000 1.169 97 L HN 0.855 nan 8.230 nan 0.000 0.452 98 L N 2.961 124.111 121.223 -0.122 0.000 2.316 98 L HA 0.340 4.719 4.340 0.065 0.000 0.207 98 L C 0.206 177.018 176.870 -0.097 0.000 1.070 98 L CA 0.230 55.028 54.840 -0.070 0.000 0.820 98 L CB 0.014 42.059 42.059 -0.023 0.000 0.992 98 L HN 0.621 nan 8.230 nan 0.000 0.466 99 D N -1.309 118.964 120.400 -0.211 0.000 2.639 99 D HA 0.506 5.185 4.640 0.065 0.000 0.271 99 D C -1.448 174.726 176.300 -0.210 0.000 1.254 99 D CA -0.367 53.539 54.000 -0.156 0.000 0.810 99 D CB 2.618 43.364 40.800 -0.089 0.000 1.351 99 D HN -0.180 nan 8.370 nan 0.000 0.427 100 I N 1.350 121.868 120.570 -0.087 0.000 2.534 100 I HA 0.496 4.705 4.170 0.065 0.000 0.288 100 I C -0.330 175.915 176.117 0.214 0.000 1.077 100 I CA -0.981 60.302 61.300 -0.030 0.000 1.051 100 I CB 1.932 39.833 38.000 -0.164 0.000 1.234 100 I HN 0.206 nan 8.210 nan 0.000 0.425 101 V N 3.319 123.421 119.914 0.313 0.000 3.159 101 V HA 0.818 4.977 4.120 0.065 0.000 0.308 101 V C -1.023 175.228 176.094 0.262 0.000 1.190 101 V CA -0.864 61.661 62.300 0.375 0.000 1.037 101 V CB 2.328 34.291 31.823 0.234 0.000 1.060 101 V HN 0.926 nan 8.190 nan 0.000 0.437 102 R N 0.033 120.520 120.500 -0.022 0.000 2.808 102 R HA 0.728 5.106 4.340 0.065 0.000 0.272 102 R C -1.447 174.744 176.300 -0.182 0.000 0.995 102 R CA -0.682 55.258 56.100 -0.266 0.000 0.917 102 R CB 1.830 31.596 30.300 -0.891 0.000 1.217 102 R HN 0.760 nan 8.270 nan 0.000 0.471 103 D N 1.042 121.360 120.400 -0.137 0.000 2.325 103 D HA 0.000 4.679 4.640 0.065 0.000 0.251 103 D C 0.897 177.134 176.300 -0.106 0.000 1.196 103 D CA -0.083 53.870 54.000 -0.077 0.000 0.866 103 D CB 1.554 42.336 40.800 -0.030 0.000 1.101 103 D HN 0.648 nan 8.370 nan 0.000 0.476 104 Q N 3.006 122.758 119.800 -0.080 0.000 2.029 104 Q HA -0.350 4.029 4.340 0.065 0.000 0.209 104 Q C 1.156 177.136 176.000 -0.034 0.000 0.999 104 Q CA 1.778 57.535 55.803 -0.075 0.000 0.857 104 Q CB -0.119 28.599 28.738 -0.032 0.000 0.926 104 Q HN 0.792 nan 8.270 nan 0.000 0.415 105 H N -0.378 118.651 119.070 -0.070 0.000 2.293 105 H HA -0.071 4.523 4.556 0.065 0.000 0.300 105 H C 2.231 177.529 175.328 -0.051 0.000 1.082 105 H CA 2.493 58.510 56.048 -0.052 0.000 1.308 105 H CB -0.178 29.561 29.762 -0.037 0.000 1.375 105 H HN 0.386 nan 8.280 nan 0.000 0.495 106 S N -1.008 114.661 115.700 -0.052 0.000 2.478 106 S HA 0.064 4.573 4.470 0.065 0.000 0.222 106 S C 0.844 175.382 174.600 -0.103 0.000 1.008 106 S CA 0.473 58.615 58.200 -0.096 0.000 0.928 106 S CB 0.325 63.526 63.200 0.002 0.000 0.781 106 S HN 0.396 nan 8.310 nan 0.000 0.518 107 K N 0.652 120.981 120.400 -0.119 0.000 3.391 107 K HA -0.102 4.257 4.320 0.065 0.000 0.307 107 K C -0.498 176.028 176.600 -0.123 0.000 1.304 107 K CA 0.984 57.172 56.287 -0.165 0.000 0.904 107 K CB -2.981 29.431 32.500 -0.146 0.000 1.293 107 K HN 0.573 nan 8.250 nan 0.000 0.470 108 T N 3.733 118.247 114.554 -0.067 0.000 2.784 108 T HA 0.164 4.553 4.350 0.065 0.000 0.291 108 T C -1.919 172.773 174.700 -0.014 0.000 0.942 108 T CA -0.512 61.582 62.100 -0.011 0.000 1.161 108 T CB 0.944 69.822 68.868 0.017 0.000 0.885 108 T HN 0.086 nan 8.240 nan 0.000 0.534 109 P HA 0.424 nan 4.420 nan 0.000 0.284 109 P C -1.009 176.379 177.300 0.147 0.000 1.258 109 P CA -0.698 62.476 63.100 0.124 0.000 0.824 109 P CB 1.167 33.029 31.700 0.270 0.000 1.038 110 S N 1.481 117.276 115.700 0.159 0.000 2.557 110 S HA 0.504 5.013 4.470 0.065 0.000 0.291 110 S C -0.354 174.271 174.600 0.043 0.000 1.116 110 S CA -0.619 57.647 58.200 0.110 0.000 0.992 110 S CB 0.785 64.034 63.200 0.081 0.000 1.028 110 S HN 0.285 nan 8.310 nan 0.000 0.484 111 L N 3.680 124.885 121.223 -0.028 0.000 2.307 111 L HA 0.557 4.936 4.340 0.065 0.000 0.284 111 L C -0.794 175.788 176.870 -0.480 0.000 1.023 111 L CA -0.868 53.801 54.840 -0.285 0.000 0.810 111 L CB 0.932 42.793 42.059 -0.330 0.000 1.231 111 L HN 0.429 nan 8.230 nan 0.000 0.423 112 I N 3.299 123.507 120.570 -0.602 0.000 2.336 112 I HA 0.393 4.602 4.170 0.065 0.000 0.292 112 I C -0.256 175.518 176.117 -0.571 0.000 0.991 112 I CA -0.188 60.781 61.300 -0.552 0.000 1.227 112 I CB 0.830 38.352 38.000 -0.797 0.000 1.366 112 I HN 0.307 nan 8.210 nan 0.000 0.466 113 F N 2.863 122.795 119.950 -0.030 0.000 2.561 113 F HA 0.402 4.968 4.527 0.065 0.000 0.321 113 F C 0.890 176.727 175.800 0.062 0.000 1.065 113 F CA -1.007 57.006 58.000 0.023 0.000 0.934 113 F CB 1.093 40.124 39.000 0.052 0.000 1.215 113 F HN 0.418 nan 8.300 nan 0.000 0.471 114 E N 0.689 121.058 120.200 0.281 0.000 2.418 114 E HA -0.032 4.357 4.350 0.065 0.000 0.261 114 E C -1.298 175.451 176.600 0.249 0.000 1.070 114 E CA -0.151 56.379 56.400 0.216 0.000 0.931 114 E CB 0.567 30.362 29.700 0.159 0.000 0.954 114 E HN 0.542 nan 8.360 nan 0.000 0.439 115 Y N 3.004 123.373 120.300 0.115 0.000 2.304 115 Y HA 0.359 4.948 4.550 0.066 0.000 0.327 115 Y C -0.827 175.120 175.900 0.079 0.000 1.209 115 Y CA -0.299 57.862 58.100 0.101 0.000 1.299 115 Y CB 0.861 39.378 38.460 0.094 0.000 1.249 115 Y HN 0.182 nan 8.280 nan 0.000 0.519 116 V N 5.508 124.968 119.914 -0.757 0.000 2.612 116 V HA 0.135 4.294 4.120 0.065 0.000 0.301 116 V C -0.949 174.637 176.094 -0.846 0.000 1.059 116 V CA -1.228 60.745 62.300 -0.545 0.000 0.886 116 V CB 1.655 33.325 31.823 -0.255 0.000 1.007 116 V HN 0.755 nan 8.190 nan 0.000 0.426 117 N N 3.945 122.349 118.700 -0.493 0.000 2.605 117 N HA 0.123 4.902 4.740 0.065 0.000 0.258 117 N C -0.093 175.353 175.510 -0.107 0.000 1.156 117 N CA 0.091 53.005 53.050 -0.228 0.000 1.008 117 N CB 0.096 38.635 38.487 0.086 0.000 1.354 117 N HN 0.803 nan 8.380 nan 0.000 0.509 118 N N 1.141 119.762 118.700 -0.132 0.000 2.424 118 N HA 0.281 5.059 4.740 0.065 0.000 0.257 118 N C -1.100 174.394 175.510 -0.026 0.000 1.250 118 N CA 0.029 53.036 53.050 -0.072 0.000 0.946 118 N CB 0.703 39.138 38.487 -0.086 0.000 1.175 118 N HN 0.191 nan 8.380 nan 0.000 0.477 119 T N 1.358 115.899 114.554 -0.021 0.000 2.847 119 T HA 0.131 4.520 4.350 0.065 0.000 0.291 119 T C -1.182 173.488 174.700 -0.049 0.000 0.998 119 T CA -0.482 61.609 62.100 -0.016 0.000 0.967 119 T CB 0.590 69.466 68.868 0.014 0.000 0.954 119 T HN 0.593 nan 8.240 nan 0.000 0.441 120 D N 2.148 122.501 120.400 -0.078 0.000 2.772 120 D HA -0.121 4.557 4.640 0.065 0.000 0.227 120 D C 1.194 177.345 176.300 -0.250 0.000 1.114 120 D CA 0.105 54.011 54.000 -0.156 0.000 0.832 120 D CB 0.240 40.916 40.800 -0.207 0.000 1.154 120 D HN 0.540 nan 8.370 nan 0.000 0.514 121 F N 3.477 123.186 119.950 -0.402 0.000 2.269 121 F HA -0.072 4.495 4.527 0.066 0.000 0.301 121 F C 1.733 177.153 175.800 -0.632 0.000 1.082 121 F CA 0.647 58.197 58.000 -0.750 0.000 1.360 121 F CB -0.387 37.859 39.000 -1.257 0.000 1.041 121 F HN 0.183 nan 8.300 nan 0.000 0.512 122 K N 1.035 120.693 120.400 -1.238 0.000 2.209 122 K HA -0.021 4.338 4.320 0.065 0.000 0.204 122 K C 2.145 178.525 176.600 -0.365 0.000 1.048 122 K CA 1.286 57.084 56.287 -0.814 0.000 0.940 122 K CB -0.520 31.517 32.500 -0.772 0.000 0.729 122 K HN 0.410 nan 8.250 nan 0.000 0.451 123 V N 0.548 120.288 119.914 -0.290 0.000 2.922 123 V HA -0.082 4.077 4.120 0.065 0.000 0.242 123 V C 2.034 178.091 176.094 -0.062 0.000 1.094 123 V CA 0.377 62.593 62.300 -0.139 0.000 1.106 123 V CB -0.125 31.630 31.823 -0.113 0.000 0.799 123 V HN 0.082 nan 8.190 nan 0.000 0.474 124 L N -0.240 120.948 121.223 -0.059 0.000 1.988 124 L HA -0.109 4.270 4.340 0.065 0.000 0.207 124 L C 2.432 179.385 176.870 0.138 0.000 1.071 124 L CA 2.279 57.131 54.840 0.019 0.000 0.744 124 L CB -0.972 41.099 42.059 0.020 0.000 0.893 124 L HN 0.294 nan 8.230 nan 0.000 0.433 125 Y N 0.366 120.637 120.300 -0.049 0.000 2.096 125 Y HA -0.202 4.388 4.550 0.067 0.000 0.278 125 Y C -0.050 175.849 175.900 -0.002 0.000 1.192 125 Y CA 1.677 59.770 58.100 -0.012 0.000 1.143 125 Y CB -2.719 35.770 38.460 0.049 0.000 0.963 125 Y HN 0.314 nan 8.280 nan 0.000 0.505 126 P HA -0.113 nan 4.420 nan 0.000 0.223 126 P C 1.393 178.746 177.300 0.090 0.000 1.144 126 P CA 2.380 65.542 63.100 0.103 0.000 0.783 126 P CB -0.213 31.522 31.700 0.059 0.000 0.771 127 T N -5.191 109.410 114.554 0.079 0.000 3.040 127 T HA 0.161 4.550 4.350 0.065 0.000 0.250 127 T C 0.651 175.404 174.700 0.088 0.000 1.058 127 T CA -0.137 62.008 62.100 0.077 0.000 0.988 127 T CB -0.643 68.270 68.868 0.075 0.000 0.993 127 T HN -0.085 nan 8.240 nan 0.000 0.519 128 L N 3.833 125.095 121.223 0.065 0.000 2.490 128 L HA 0.264 4.643 4.340 0.065 0.000 0.274 128 L C 1.311 178.254 176.870 0.121 0.000 1.201 128 L CA -0.401 54.483 54.840 0.073 0.000 0.869 128 L CB 0.425 42.498 42.059 0.023 0.000 1.123 128 L HN 0.392 nan 8.230 nan 0.000 0.484 129 T N -2.212 112.430 114.554 0.146 0.000 2.788 129 T HA 0.006 4.395 4.350 0.065 0.000 0.280 129 T C 0.972 175.757 174.700 0.143 0.000 0.984 129 T CA -0.598 61.594 62.100 0.153 0.000 0.972 129 T CB 1.295 70.249 68.868 0.143 0.000 1.039 129 T HN 0.716 nan 8.240 nan 0.000 0.530 130 D N -0.560 119.933 120.400 0.156 0.000 2.116 130 D HA -0.236 4.442 4.640 0.065 0.000 0.193 130 D C 1.491 177.847 176.300 0.092 0.000 0.998 130 D CA 1.564 55.630 54.000 0.109 0.000 0.836 130 D CB -0.227 40.638 40.800 0.107 0.000 0.951 130 D HN 0.677 nan 8.370 nan 0.000 0.449 131 Y N 1.609 121.907 120.300 -0.004 0.000 2.293 131 Y HA -0.126 4.463 4.550 0.064 0.000 0.291 131 Y C 1.919 177.824 175.900 0.010 0.000 1.137 131 Y CA 1.606 59.684 58.100 -0.036 0.000 1.202 131 Y CB -0.245 38.179 38.460 -0.060 0.000 0.990 131 Y HN -0.059 nan 8.280 nan 0.000 0.537 132 D N 0.187 120.598 120.400 0.017 0.000 2.144 132 D HA -0.198 4.481 4.640 0.065 0.000 0.199 132 D C 2.308 178.635 176.300 0.045 0.000 0.984 132 D CA 1.705 55.707 54.000 0.002 0.000 0.834 132 D CB -0.249 40.667 40.800 0.193 0.000 0.955 132 D HN 0.434 nan 8.370 nan 0.000 0.465 133 I N 0.969 121.579 120.570 0.068 0.000 2.226 133 I HA -0.245 3.964 4.170 0.065 0.000 0.245 133 I C 2.540 178.762 176.117 0.174 0.000 1.100 133 I CA 1.015 62.388 61.300 0.121 0.000 1.374 133 I CB -0.079 37.983 38.000 0.104 0.000 1.057 133 I HN -0.065 nan 8.210 nan 0.000 0.413 134 R N -0.254 120.271 120.500 0.042 0.000 2.073 134 R HA -0.217 4.162 4.340 0.065 0.000 0.234 134 R C 2.405 178.715 176.300 0.017 0.000 1.134 134 R CA 1.796 57.916 56.100 0.034 0.000 0.952 134 R CB -0.857 29.199 30.300 -0.406 0.000 0.850 134 R HN 0.321 nan 8.270 nan 0.000 0.433 135 Y N 0.966 121.007 120.300 -0.431 0.000 2.070 135 Y HA -0.322 4.269 4.550 0.068 0.000 0.280 135 Y C 2.047 177.812 175.900 -0.224 0.000 1.148 135 Y CA 1.554 59.378 58.100 -0.460 0.000 1.125 135 Y CB -0.560 37.450 38.460 -0.749 0.000 0.975 135 Y HN -0.035 nan 8.280 nan 0.000 0.492 136 Y N -0.247 120.000 120.300 -0.088 0.000 2.181 136 Y HA -0.236 4.353 4.550 0.064 0.000 0.288 136 Y C 2.555 178.363 175.900 -0.155 0.000 1.146 136 Y CA 1.109 59.117 58.100 -0.153 0.000 1.164 136 Y CB -0.677 37.771 38.460 -0.020 0.000 0.982 136 Y HN 0.167 nan 8.280 nan 0.000 0.515 137 I N -1.259 119.374 120.570 0.106 0.000 2.361 137 I HA -0.328 3.881 4.170 0.065 0.000 0.251 137 I C 2.172 178.200 176.117 -0.147 0.000 1.133 137 I CA 1.478 62.818 61.300 0.067 0.000 1.413 137 I CB -1.238 36.924 38.000 0.271 0.000 1.073 137 I HN 0.248 nan 8.210 nan 0.000 0.424 138 Y N 2.330 122.387 120.300 -0.405 0.000 2.163 138 Y HA -0.213 4.358 4.550 0.035 0.000 0.288 138 Y C 2.556 178.173 175.900 -0.471 0.000 1.136 138 Y CA 1.645 59.328 58.100 -0.695 0.000 1.147 138 Y CB -0.037 38.036 38.460 -0.645 0.000 0.987 138 Y HN 0.127 nan 8.280 nan 0.000 0.509 139 E N -0.043 119.935 120.200 -0.370 0.000 2.110 139 E HA -0.198 4.190 4.350 0.065 0.000 0.193 139 E C 2.193 178.628 176.600 -0.276 0.000 0.988 139 E CA 1.170 57.359 56.400 -0.352 0.000 0.804 139 E CB -0.714 28.792 29.700 -0.324 0.000 0.745 139 E HN 0.467 nan 8.360 nan 0.000 0.458 140 L N 0.784 121.876 121.223 -0.218 0.000 2.141 140 L HA -0.092 4.286 4.340 0.065 0.000 0.209 140 L C 2.157 178.887 176.870 -0.232 0.000 1.094 140 L CA 1.279 56.008 54.840 -0.186 0.000 0.763 140 L CB -0.532 41.439 42.059 -0.147 0.000 0.908 140 L HN 0.059 nan 8.230 nan 0.000 0.437 141 L N -0.781 120.251 121.223 -0.318 0.000 2.131 141 L HA -0.218 4.160 4.340 0.065 0.000 0.210 141 L C 2.546 179.205 176.870 -0.351 0.000 1.092 141 L CA 1.263 55.894 54.840 -0.348 0.000 0.759 141 L CB -0.437 41.327 42.059 -0.492 0.000 0.903 141 L HN 0.284 nan 8.230 nan 0.000 0.435 142 K N -0.198 119.957 120.400 -0.409 0.000 2.057 142 K HA -0.132 4.227 4.320 0.065 0.000 0.206 142 K C 2.224 178.730 176.600 -0.156 0.000 1.050 142 K CA 1.283 57.385 56.287 -0.308 0.000 0.935 142 K CB -0.207 32.105 32.500 -0.315 0.000 0.715 142 K HN 0.278 nan 8.250 nan 0.000 0.439 143 A N 1.405 124.144 122.820 -0.134 0.000 1.902 143 A HA -0.126 4.233 4.320 0.065 0.000 0.217 143 A C 2.110 179.681 177.584 -0.021 0.000 1.181 143 A CA 1.238 53.265 52.037 -0.016 0.000 0.623 143 A CB -0.572 18.427 19.000 -0.001 0.000 0.818 143 A HN 0.140 nan 8.150 nan 0.000 0.443 144 L N -0.801 120.320 121.223 -0.170 0.000 2.027 144 L HA -0.161 4.218 4.340 0.065 0.000 0.206 144 L C 2.425 178.966 176.870 -0.548 0.000 1.074 144 L CA 1.747 56.352 54.840 -0.391 0.000 0.745 144 L CB -0.597 41.244 42.059 -0.363 0.000 0.898 144 L HN 0.468 nan 8.230 nan 0.000 0.433 145 D N -0.761 119.481 120.400 -0.263 0.000 2.144 145 D HA -0.278 4.401 4.640 0.065 0.000 0.199 145 D C 2.063 178.285 176.300 -0.130 0.000 0.984 145 D CA 1.152 55.084 54.000 -0.113 0.000 0.834 145 D CB -0.024 40.757 40.800 -0.031 0.000 0.955 145 D HN 0.284 nan 8.370 nan 0.000 0.465 146 Y N 0.873 121.052 120.300 -0.202 0.000 2.133 146 Y HA -0.200 4.384 4.550 0.058 0.000 0.287 146 Y C 2.617 178.399 175.900 -0.196 0.000 1.134 146 Y CA 1.910 59.898 58.100 -0.186 0.000 1.133 146 Y CB -0.901 37.474 38.460 -0.141 0.000 0.987 146 Y HN 0.364 nan 8.280 nan 0.000 0.502 147 C N -0.298 118.855 119.300 -0.245 0.000 2.425 147 C HA -0.162 4.337 4.460 0.065 0.000 0.277 147 C C 2.441 177.309 174.990 -0.204 0.000 1.280 147 C CA 1.480 60.355 59.018 -0.239 0.000 1.744 147 C CB -1.875 25.939 27.740 0.124 0.000 1.989 147 C HN 0.646 nan 8.230 nan 0.000 0.491 148 H N 2.028 120.919 119.070 -0.299 0.000 2.353 148 H HA -0.108 4.483 4.556 0.057 0.000 0.300 148 H C 2.663 177.434 175.328 -0.929 0.000 1.090 148 H CA 1.621 57.298 56.048 -0.617 0.000 1.327 148 H CB -0.045 29.413 29.762 -0.507 0.000 1.383 148 H HN 0.738 nan 8.280 nan 0.000 0.508 149 S N 0.599 115.694 115.700 -1.007 0.000 2.474 149 S HA -0.112 4.397 4.470 0.065 0.000 0.235 149 S C 1.530 175.666 174.600 -0.774 0.000 0.997 149 S CA 0.749 58.029 58.200 -1.534 0.000 0.949 149 S CB 0.122 62.677 63.200 -1.074 0.000 0.766 149 S HN 0.332 nan 8.310 nan 0.000 0.517 150 Q N 0.642 120.105 119.800 -0.562 0.000 2.204 150 Q HA 0.326 4.705 4.340 0.065 0.000 0.209 150 Q C 1.108 177.117 176.000 0.016 0.000 0.861 150 Q CA 0.432 56.059 55.803 -0.293 0.000 0.971 150 Q CB 0.069 28.595 28.738 -0.354 0.000 1.095 150 Q HN 0.736 nan 8.270 nan 0.000 0.486 151 G N 1.462 110.277 108.800 0.025 0.000 2.198 151 G HA2 -0.271 3.728 3.960 0.065 0.000 0.260 151 G HA3 -0.271 3.728 3.960 0.065 0.000 0.260 151 G C 0.047 175.190 174.900 0.405 0.000 1.025 151 G CA 0.219 45.528 45.100 0.349 0.000 0.769 151 G HN 0.366 nan 8.290 nan 0.000 0.507 152 I N -0.208 120.539 120.570 0.296 0.000 2.545 152 I HA 0.515 4.723 4.170 0.065 0.000 0.292 152 I C 0.427 176.786 176.117 0.403 0.000 1.040 152 I CA -0.977 60.429 61.300 0.177 0.000 1.068 152 I CB 1.861 39.800 38.000 -0.101 0.000 1.251 152 I HN -0.004 nan 8.210 nan 0.000 0.424 153 M N 4.560 124.331 119.600 0.285 0.000 2.238 153 M HA 0.289 4.808 4.480 0.065 0.000 0.350 153 M C 1.027 177.475 176.300 0.247 0.000 1.138 153 M CA -0.588 54.896 55.300 0.307 0.000 1.040 153 M CB 1.652 34.301 32.600 0.082 0.000 1.639 153 M HN 0.609 nan 8.290 nan 0.000 0.451 154 H N 4.196 123.374 119.070 0.181 0.000 2.363 154 H HA 0.045 4.640 4.556 0.065 0.000 0.301 154 H C 0.443 175.714 175.328 -0.096 0.000 1.074 154 H CA 1.910 57.924 56.048 -0.057 0.000 1.354 154 H CB 0.509 30.058 29.762 -0.356 0.000 1.397 154 H HN 0.737 nan 8.280 nan 0.000 0.516 155 R N -0.053 120.499 120.500 0.087 0.000 3.953 155 R HA -0.192 4.186 4.340 0.065 0.000 0.340 155 R C -0.584 175.732 176.300 0.027 0.000 1.195 155 R CA 1.074 57.183 56.100 0.016 0.000 0.929 155 R CB -1.722 28.562 30.300 -0.026 0.000 1.402 155 R HN 0.377 nan 8.270 nan 0.000 0.540 156 D N -0.316 120.191 120.400 0.177 0.000 3.120 156 D HA 0.116 4.795 4.640 0.065 0.000 0.331 156 D C -0.667 175.642 176.300 0.015 0.000 1.595 156 D CA -0.153 53.901 54.000 0.091 0.000 0.771 156 D CB 0.716 41.516 40.800 -0.000 0.000 1.274 156 D HN -0.016 nan 8.370 nan 0.000 0.503 157 V N 2.509 122.367 119.914 -0.094 0.000 2.529 157 V HA 0.304 4.463 4.120 0.065 0.000 0.292 157 V C 0.387 176.210 176.094 -0.451 0.000 1.028 157 V CA 0.666 62.755 62.300 -0.353 0.000 1.074 157 V CB 0.540 32.204 31.823 -0.265 0.000 0.958 157 V HN 0.365 nan 8.190 nan 0.000 0.481 158 K N 3.702 123.756 120.400 -0.577 0.000 2.660 158 K HA 0.383 4.742 4.320 0.065 0.000 0.285 158 K C -2.997 173.268 176.600 -0.558 0.000 0.997 158 K CA -1.450 54.281 56.287 -0.927 0.000 0.861 158 K CB 1.179 33.056 32.500 -1.038 0.000 1.469 158 K HN 0.094 nan 8.250 nan 0.000 0.395 159 P HA -0.259 nan 4.420 nan 0.000 0.217 159 P C 0.584 177.514 177.300 -0.616 0.000 1.158 159 P CA 1.707 64.367 63.100 -0.733 0.000 0.887 159 P CB -0.228 30.480 31.700 -1.654 0.000 0.792 160 H N -2.240 116.466 119.070 -0.606 0.000 2.489 160 H HA 0.003 4.597 4.556 0.064 0.000 0.293 160 H C 0.721 175.926 175.328 -0.205 0.000 1.066 160 H CA 0.723 56.620 56.048 -0.252 0.000 1.305 160 H CB -0.529 29.164 29.762 -0.115 0.000 1.386 160 H HN 0.215 nan 8.280 nan 0.000 0.551 161 N N 0.727 119.345 118.700 -0.137 0.000 2.235 161 N HA 0.088 4.867 4.740 0.065 0.000 0.209 161 N C -0.524 174.844 175.510 -0.237 0.000 1.122 161 N CA 0.107 53.044 53.050 -0.187 0.000 0.845 161 N CB 1.408 39.758 38.487 -0.227 0.000 1.004 161 N HN 0.002 nan 8.380 nan 0.000 0.499 162 V N 2.394 122.182 119.914 -0.211 0.000 2.304 162 V HA 0.328 4.487 4.120 0.065 0.000 0.278 162 V C -0.106 175.909 176.094 -0.132 0.000 1.018 162 V CA -0.556 61.635 62.300 -0.182 0.000 0.814 162 V CB 1.330 33.046 31.823 -0.178 0.000 1.021 162 V HN 0.067 nan 8.190 nan 0.000 0.440 163 M N 5.918 125.446 119.600 -0.119 0.000 2.162 163 M HA 0.498 5.017 4.480 0.065 0.000 0.356 163 M C -0.488 175.753 176.300 -0.098 0.000 1.303 163 M CA 0.168 55.406 55.300 -0.104 0.000 1.116 163 M CB 0.798 33.330 32.600 -0.114 0.000 1.632 163 M HN 0.385 nan 8.290 nan 0.000 0.469 164 I N 2.421 122.931 120.570 -0.101 0.000 2.447 164 I HA 0.186 4.395 4.170 0.065 0.000 0.287 164 I C -0.256 175.833 176.117 -0.046 0.000 1.023 164 I CA -0.650 60.575 61.300 -0.125 0.000 1.083 164 I CB 2.150 39.971 38.000 -0.299 0.000 1.245 164 I HN 0.482 nan 8.210 nan 0.000 0.434 165 D N 5.244 125.660 120.400 0.027 0.000 2.479 165 D HA 0.062 4.741 4.640 0.065 0.000 0.218 165 D C 1.021 177.431 176.300 0.184 0.000 1.131 165 D CA -0.046 54.001 54.000 0.077 0.000 0.916 165 D CB 0.509 41.349 40.800 0.066 0.000 1.022 165 D HN 0.469 nan 8.370 nan 0.000 0.515 166 H N 2.709 121.816 119.070 0.063 0.000 2.457 166 H HA -0.136 4.459 4.556 0.064 0.000 0.297 166 H C 1.452 176.864 175.328 0.141 0.000 1.092 166 H CA 1.939 58.071 56.048 0.140 0.000 1.309 166 H CB 0.468 30.290 29.762 0.101 0.000 1.382 166 H HN 0.439 nan 8.280 nan 0.000 0.535 167 E N 0.400 120.640 120.200 0.066 0.000 2.047 167 E HA -0.074 4.315 4.350 0.065 0.000 0.191 167 E C 1.823 178.425 176.600 0.003 0.000 0.987 167 E CA 1.446 57.835 56.400 -0.020 0.000 0.799 167 E CB -0.385 29.329 29.700 0.023 0.000 0.752 167 E HN 0.581 nan 8.360 nan 0.000 0.449 168 L N 0.079 121.341 121.223 0.065 0.000 2.592 168 L HA 0.293 4.671 4.340 0.065 0.000 0.227 168 L C 0.269 177.213 176.870 0.122 0.000 1.127 168 L CA 0.065 54.949 54.840 0.073 0.000 0.884 168 L CB -0.191 41.917 42.059 0.081 0.000 1.065 168 L HN 0.089 nan 8.230 nan 0.000 0.457 169 R N 0.648 121.269 120.500 0.202 0.000 3.405 169 R HA -0.182 4.197 4.340 0.065 0.000 0.258 169 R C -0.182 176.388 176.300 0.451 0.000 1.030 169 R CA 0.695 57.024 56.100 0.382 0.000 0.691 169 R CB -1.670 28.677 30.300 0.078 0.000 1.093 169 R HN 0.349 nan 8.270 nan 0.000 0.448 170 K N 0.750 121.345 120.400 0.326 0.000 2.138 170 K HA 0.573 4.932 4.320 0.065 0.000 0.263 170 K C -0.441 176.276 176.600 0.194 0.000 0.965 170 K CA -0.675 55.748 56.287 0.227 0.000 0.868 170 K CB 1.501 34.076 32.500 0.126 0.000 1.083 170 K HN 0.090 nan 8.250 nan 0.000 0.443 171 L N 2.488 123.793 121.223 0.137 0.000 2.381 171 L HA 0.581 4.960 4.340 0.065 0.000 0.268 171 L C -1.351 175.521 176.870 0.004 0.000 0.997 171 L CA -0.688 54.186 54.840 0.058 0.000 0.818 171 L CB 1.387 43.496 42.059 0.083 0.000 1.310 171 L HN 0.525 nan 8.230 nan 0.000 0.416 172 R N 4.159 124.642 120.500 -0.028 0.000 2.574 172 R HA 0.447 4.826 4.340 0.065 0.000 0.288 172 R C -1.590 174.683 176.300 -0.046 0.000 1.004 172 R CA -0.845 55.243 56.100 -0.021 0.000 0.895 172 R CB 2.058 32.345 30.300 -0.023 0.000 1.191 172 R HN 0.521 nan 8.270 nan 0.000 0.444 173 L N 5.345 126.568 121.223 -0.000 0.000 2.281 173 L HA 0.485 4.864 4.340 0.065 0.000 0.285 173 L C 0.013 176.896 176.870 0.020 0.000 1.074 173 L CA -0.111 54.682 54.840 -0.079 0.000 0.817 173 L CB 0.247 42.267 42.059 -0.065 0.000 1.168 173 L HN 0.671 nan 8.230 nan 0.000 0.434 174 I N 0.558 121.037 120.570 -0.152 0.000 3.436 174 I HA 0.597 4.806 4.170 0.065 0.000 0.296 174 I C -0.418 175.548 176.117 -0.252 0.000 1.143 174 I CA -0.936 60.284 61.300 -0.134 0.000 1.009 174 I CB 1.336 39.223 38.000 -0.187 0.000 1.301 174 I HN 0.556 nan 8.210 nan 0.000 0.503 175 D N 1.436 121.730 120.400 -0.176 0.000 3.278 175 D HA -0.210 4.469 4.640 0.065 0.000 0.233 175 D C -0.749 175.369 176.300 -0.303 0.000 1.149 175 D CA 0.749 54.667 54.000 -0.137 0.000 0.957 175 D CB -0.410 40.330 40.800 -0.100 0.000 0.913 175 D HN 0.663 nan 8.370 nan 0.000 0.409 176 W N 1.164 122.378 121.300 -0.144 0.000 3.400 176 W HA 0.390 5.085 4.660 0.059 0.000 0.347 176 W C 2.215 178.584 176.519 -0.249 0.000 1.218 176 W CA 0.121 57.294 57.345 -0.288 0.000 1.837 176 W CB 0.002 29.359 29.460 -0.172 0.000 1.067 176 W HN 0.440 nan 8.180 nan 0.000 0.701 177 G N 0.341 109.098 108.800 -0.071 0.000 2.479 177 G HA2 -0.200 3.799 3.960 0.065 0.000 0.220 177 G HA3 -0.200 3.799 3.960 0.065 0.000 0.220 177 G C 1.200 175.982 174.900 -0.196 0.000 1.115 177 G CA 0.660 45.694 45.100 -0.111 0.000 0.757 177 G HN 0.321 nan 8.290 nan 0.000 0.560 178 L N 0.166 121.252 121.223 -0.228 0.000 2.693 178 L HA 0.404 4.783 4.340 0.065 0.000 0.235 178 L C 1.608 178.374 176.870 -0.173 0.000 1.127 178 L CA -0.449 54.274 54.840 -0.196 0.000 0.914 178 L CB 0.124 42.086 42.059 -0.163 0.000 1.193 178 L HN 0.199 nan 8.230 nan 0.000 0.502 179 A N 0.854 123.555 122.820 -0.199 0.000 2.366 179 A HA 0.347 4.705 4.320 0.065 0.000 0.250 179 A C -0.062 177.464 177.584 -0.098 0.000 1.099 179 A CA 0.372 52.337 52.037 -0.119 0.000 0.794 179 A CB 0.658 19.693 19.000 0.058 0.000 1.056 179 A HN 0.253 nan 8.150 nan 0.000 0.499 180 E N -1.123 119.025 120.200 -0.086 0.000 2.390 180 E HA 0.551 4.940 4.350 0.065 0.000 0.280 180 E C -1.734 174.839 176.600 -0.044 0.000 0.992 180 E CA -0.550 55.831 56.400 -0.032 0.000 0.790 180 E CB 0.579 30.303 29.700 0.040 0.000 1.248 180 E HN 0.366 nan 8.360 nan 0.000 0.447 181 F N 2.126 122.162 119.950 0.142 0.000 2.429 181 F HA 0.287 4.853 4.527 0.065 0.000 0.348 181 F C 0.046 175.824 175.800 -0.036 0.000 1.109 181 F CA -0.082 57.974 58.000 0.093 0.000 1.232 181 F CB 0.541 39.625 39.000 0.141 0.000 1.157 181 F HN 0.378 nan 8.300 nan 0.000 0.564 182 Y N 3.896 124.166 120.300 -0.050 0.000 2.327 182 Y HA 0.327 4.919 4.550 0.071 0.000 0.336 182 Y C -0.661 175.066 175.900 -0.289 0.000 1.035 182 Y CA -0.698 57.298 58.100 -0.172 0.000 1.165 182 Y CB 0.118 38.353 38.460 -0.375 0.000 1.181 182 Y HN 0.427 nan 8.280 nan 0.000 0.494 183 H N 6.752 125.376 119.070 -0.744 0.000 2.744 183 H HA 0.272 4.868 4.556 0.067 0.000 0.339 183 H C -2.593 172.191 175.328 -0.905 0.000 1.004 183 H CA -2.186 53.446 56.048 -0.693 0.000 1.257 183 H CB 1.680 31.186 29.762 -0.428 0.000 1.552 183 H HN 0.532 nan 8.280 nan 0.000 0.522 184 P HA -0.043 nan 4.420 nan 0.000 0.260 184 P C 1.108 178.309 177.300 -0.165 0.000 1.172 184 P CA 1.568 64.507 63.100 -0.269 0.000 0.760 184 P CB 0.377 32.041 31.700 -0.059 0.000 0.773 185 G N 2.213 110.969 108.800 -0.073 0.000 2.234 185 G HA2 -0.323 3.675 3.960 0.065 0.000 0.260 185 G HA3 -0.323 3.675 3.960 0.065 0.000 0.260 185 G C 0.380 175.195 174.900 -0.142 0.000 0.987 185 G CA 0.223 45.283 45.100 -0.067 0.000 0.625 185 G HN 0.678 nan 8.290 nan 0.000 0.532 186 K N 1.530 121.789 120.400 -0.235 0.000 2.448 186 K HA 0.321 4.679 4.320 0.065 0.000 0.278 186 K C 0.048 176.349 176.600 -0.498 0.000 1.009 186 K CA 0.128 56.165 56.287 -0.417 0.000 0.995 186 K CB 0.139 32.276 32.500 -0.605 0.000 0.917 186 K HN 0.426 nan 8.250 nan 0.000 0.481 187 E N 3.647 123.571 120.200 -0.459 0.000 2.081 187 E HA 0.112 4.501 4.350 0.065 0.000 0.281 187 E C -1.084 175.240 176.600 -0.460 0.000 0.986 187 E CA -0.405 55.789 56.400 -0.344 0.000 0.796 187 E CB 0.638 30.225 29.700 -0.188 0.000 1.085 187 E HN 0.392 nan 8.360 nan 0.000 0.398 188 Y N 1.170 121.295 120.300 -0.292 0.000 2.458 188 Y HA 0.146 4.735 4.550 0.066 0.000 0.322 188 Y C 0.930 176.787 175.900 -0.073 0.000 1.259 188 Y CA -0.995 56.961 58.100 -0.240 0.000 1.302 188 Y CB 0.675 38.840 38.460 -0.491 0.000 1.314 188 Y HN 0.413 nan 8.280 nan 0.000 0.509 189 N N 0.650 119.479 118.700 0.216 0.000 2.513 189 N HA 0.024 4.803 4.740 0.065 0.000 0.268 189 N C 0.476 176.157 175.510 0.285 0.000 1.180 189 N CA 0.070 53.231 53.050 0.186 0.000 0.948 189 N CB 1.499 40.076 38.487 0.150 0.000 1.083 189 N HN 0.623 nan 8.380 nan 0.000 0.455 190 V N 1.770 121.814 119.914 0.216 0.000 3.623 190 V HA 0.241 4.400 4.120 0.065 0.000 0.271 190 V C 0.883 177.026 176.094 0.082 0.000 1.248 190 V CA 0.489 62.902 62.300 0.189 0.000 1.156 190 V CB -0.513 31.382 31.823 0.120 0.000 0.870 190 V HN 0.464 nan 8.190 nan 0.000 0.453 191 R N 1.724 122.275 120.500 0.086 0.000 4.496 191 R HA 0.453 4.831 4.340 0.065 0.000 0.211 191 R C -0.201 176.134 176.300 0.058 0.000 1.738 191 R CA 0.152 56.285 56.100 0.055 0.000 1.528 191 R CB 0.350 30.684 30.300 0.056 0.000 1.414 191 R HN 0.665 nan 8.270 nan 0.000 0.812 192 V N -3.120 116.815 119.914 0.036 0.000 3.164 192 V HA 0.951 5.110 4.120 0.065 0.000 0.313 192 V C 0.243 176.339 176.094 0.004 0.000 1.188 192 V CA -0.812 61.502 62.300 0.023 0.000 1.058 192 V CB 1.466 33.303 31.823 0.025 0.000 1.110 192 V HN 0.513 nan 8.190 nan 0.000 0.453 193 A N 0.582 123.409 122.820 0.010 0.000 6.848 193 A HA 0.031 4.390 4.320 0.065 0.000 0.247 193 A C 0.192 177.810 177.584 0.057 0.000 2.199 193 A CA 0.548 52.609 52.037 0.039 0.000 0.681 193 A CB -2.289 16.743 19.000 0.054 0.000 1.069 193 A HN 2.135 nan 8.150 nan 0.000 0.381 194 S N -0.405 115.364 115.700 0.115 0.000 2.525 194 S HA 0.540 5.048 4.470 0.065 0.000 0.290 194 S C 1.290 175.944 174.600 0.090 0.000 1.152 194 S CA 0.075 58.327 58.200 0.087 0.000 1.072 194 S CB 1.643 64.912 63.200 0.115 0.000 1.027 194 S HN 0.908 nan 8.310 nan 0.000 0.500 195 R N 1.069 121.522 120.500 -0.078 0.000 2.159 195 R HA -0.247 4.132 4.340 0.065 0.000 0.249 195 R C 1.042 177.322 176.300 -0.034 0.000 1.136 195 R CA 2.204 58.233 56.100 -0.118 0.000 0.951 195 R CB -0.504 29.645 30.300 -0.251 0.000 0.876 195 R HN 0.746 nan 8.270 nan 0.000 0.440 196 Y N -1.194 119.076 120.300 -0.049 0.000 2.403 196 Y HA -0.120 4.468 4.550 0.063 0.000 0.291 196 Y C 1.198 176.820 175.900 -0.463 0.000 1.143 196 Y CA 0.771 58.689 58.100 -0.304 0.000 1.257 196 Y CB -0.119 37.986 38.460 -0.593 0.000 0.984 196 Y HN 0.086 nan 8.280 nan 0.000 0.550 197 F N -0.492 119.664 119.950 0.345 0.000 2.668 197 F HA 0.274 4.839 4.527 0.063 0.000 0.301 197 F C 0.496 176.478 175.800 0.303 0.000 1.106 197 F CA -0.934 57.269 58.000 0.338 0.000 1.289 197 F CB -0.033 39.092 39.000 0.208 0.000 1.006 197 F HN -0.343 nan 8.300 nan 0.000 0.535 198 K N 1.401 121.963 120.400 0.271 0.000 2.339 198 K HA 0.383 4.742 4.320 0.065 0.000 0.286 198 K C 0.759 177.286 176.600 -0.121 0.000 1.050 198 K CA -0.294 56.036 56.287 0.072 0.000 0.956 198 K CB 0.957 33.451 32.500 -0.010 0.000 0.990 198 K HN 0.261 nan 8.250 nan 0.000 0.475 199 G N 3.277 111.873 108.800 -0.341 0.000 2.572 199 G HA2 0.098 4.097 3.960 0.065 0.000 0.261 199 G HA3 0.098 4.097 3.960 0.065 0.000 0.261 199 G C -1.748 172.704 174.900 -0.747 0.000 1.197 199 G CA -1.366 43.123 45.100 -1.019 0.000 0.870 199 G HN 0.332 nan 8.290 nan 0.000 0.548 200 P HA -0.181 nan 4.420 nan 0.000 0.217 200 P C 1.910 179.141 177.300 -0.115 0.000 1.151 200 P CA 1.647 64.508 63.100 -0.398 0.000 0.849 200 P CB 0.193 31.675 31.700 -0.363 0.000 0.787 201 E N 0.264 120.392 120.200 -0.119 0.000 2.097 201 E HA -0.189 4.200 4.350 0.065 0.000 0.196 201 E C 1.961 178.515 176.600 -0.077 0.000 1.000 201 E CA 1.380 57.760 56.400 -0.033 0.000 0.804 201 E CB -1.460 28.143 29.700 -0.162 0.000 0.740 201 E HN 0.299 nan 8.360 nan 0.000 0.454 202 L N 0.316 121.436 121.223 -0.171 0.000 2.109 202 L HA -0.049 4.329 4.340 0.065 0.000 0.207 202 L C 2.763 179.596 176.870 -0.063 0.000 1.086 202 L CA 0.686 55.453 54.840 -0.122 0.000 0.760 202 L CB -0.420 41.531 42.059 -0.180 0.000 0.910 202 L HN 0.047 nan 8.230 nan 0.000 0.437 203 L N -0.146 121.029 121.223 -0.081 0.000 2.395 203 L HA -0.053 4.326 4.340 0.065 0.000 0.218 203 L C 1.789 178.665 176.870 0.010 0.000 1.130 203 L CA 0.380 55.198 54.840 -0.036 0.000 0.826 203 L CB -0.161 41.861 42.059 -0.062 0.000 0.941 203 L HN 0.251 nan 8.230 nan 0.000 0.451 204 V N -5.379 114.543 119.914 0.012 0.000 3.276 204 V HA 0.237 4.395 4.120 0.065 0.000 0.319 204 V C 0.169 176.267 176.094 0.006 0.000 1.427 204 V CA -0.415 61.897 62.300 0.019 0.000 1.102 204 V CB -0.113 31.727 31.823 0.028 0.000 1.020 204 V HN 0.388 nan 8.190 nan 0.000 0.456 205 D N 0.390 120.798 120.400 0.014 0.000 2.870 205 D HA -0.199 4.480 4.640 0.065 0.000 0.228 205 D C 0.125 176.436 176.300 0.018 0.000 1.147 205 D CA 1.016 55.030 54.000 0.023 0.000 0.757 205 D CB -0.738 40.074 40.800 0.021 0.000 1.091 205 D HN 0.601 nan 8.370 nan 0.000 0.429 206 L N 1.198 122.426 121.223 0.008 0.000 2.312 206 L HA 0.073 4.451 4.340 0.065 0.000 0.287 206 L C 1.648 178.563 176.870 0.075 0.000 1.091 206 L CA -0.109 54.720 54.840 -0.019 0.000 0.846 206 L CB 0.463 42.454 42.059 -0.112 0.000 1.219 206 L HN -0.036 nan 8.230 nan 0.000 0.439 207 Q N 1.332 121.162 119.800 0.050 0.000 2.187 207 Q HA -0.076 4.303 4.340 0.065 0.000 0.199 207 Q C 0.047 175.995 176.000 -0.086 0.000 0.957 207 Q CA 0.953 56.781 55.803 0.041 0.000 0.857 207 Q CB 0.175 28.906 28.738 -0.012 0.000 0.929 207 Q HN 0.775 nan 8.270 nan 0.000 0.453 208 D N 0.621 120.989 120.400 -0.053 0.000 2.801 208 D HA -0.022 4.657 4.640 0.065 0.000 0.232 208 D C -0.204 176.089 176.300 -0.011 0.000 1.128 208 D CA -0.265 53.712 54.000 -0.039 0.000 1.003 208 D CB -0.770 40.033 40.800 0.005 0.000 1.110 208 D HN 0.174 nan 8.370 nan 0.000 0.477 209 Y N -0.224 120.076 120.300 0.000 0.000 2.418 209 Y HA 0.603 5.190 4.550 0.063 0.000 0.327 209 Y C 0.197 176.032 175.900 -0.109 0.000 1.309 209 Y CA -1.186 56.797 58.100 -0.194 0.000 1.423 209 Y CB 0.506 38.811 38.460 -0.259 0.000 1.423 209 Y HN 0.137 nan 8.280 nan 0.000 0.532 210 D N -2.999 117.435 120.400 0.056 0.000 3.236 210 D HA 0.177 4.856 4.640 0.065 0.000 0.325 210 D C 0.206 176.295 176.300 -0.352 0.000 1.352 210 D CA -0.723 53.061 54.000 -0.360 0.000 0.979 210 D CB 0.076 40.452 40.800 -0.705 0.000 1.410 210 D HN 0.337 nan 8.370 nan 0.000 0.588 211 Y N 0.441 120.498 120.300 -0.404 0.000 2.228 211 Y HA -0.152 4.440 4.550 0.070 0.000 0.285 211 Y C 2.650 178.363 175.900 -0.312 0.000 1.178 211 Y CA 1.580 59.330 58.100 -0.583 0.000 1.202 211 Y CB -1.206 36.614 38.460 -1.066 0.000 0.974 211 Y HN 0.413 nan 8.280 nan 0.000 0.527 212 S N -0.026 115.664 115.700 -0.016 0.000 2.440 212 S HA -0.219 4.290 4.470 0.065 0.000 0.238 212 S C 1.950 176.613 174.600 0.104 0.000 1.010 212 S CA 1.178 59.431 58.200 0.088 0.000 0.972 212 S CB -0.901 62.392 63.200 0.156 0.000 0.774 212 S HN 0.440 nan 8.310 nan 0.000 0.501 213 L N 2.560 123.796 121.223 0.022 0.000 2.042 213 L HA -0.096 4.283 4.340 0.065 0.000 0.210 213 L C 1.595 178.523 176.870 0.097 0.000 1.076 213 L CA 2.050 56.876 54.840 -0.024 0.000 0.749 213 L CB -0.897 41.021 42.059 -0.235 0.000 0.893 213 L HN 0.080 nan 8.230 nan 0.000 0.432 214 D N -0.756 119.719 120.400 0.125 0.000 2.178 214 D HA -0.157 4.522 4.640 0.065 0.000 0.201 214 D C 2.153 178.547 176.300 0.156 0.000 0.980 214 D CA 1.158 55.257 54.000 0.166 0.000 0.842 214 D CB -0.078 40.893 40.800 0.284 0.000 0.948 214 D HN 0.352 nan 8.370 nan 0.000 0.472 215 M N -0.631 119.074 119.600 0.174 0.000 2.254 215 M HA -0.093 4.426 4.480 0.065 0.000 0.265 215 M C 2.067 178.424 176.300 0.095 0.000 1.066 215 M CA 0.612 55.981 55.300 0.116 0.000 1.123 215 M CB -1.033 31.636 32.600 0.115 0.000 1.388 215 M HN 0.305 nan 8.290 nan 0.000 0.425 216 W N 1.217 122.527 121.300 0.016 0.000 2.381 216 W HA -0.132 4.566 4.660 0.063 0.000 0.301 216 W C 1.946 178.516 176.519 0.085 0.000 1.205 216 W CA 1.620 58.980 57.345 0.026 0.000 1.285 216 W CB -0.423 29.045 29.460 0.015 0.000 1.133 216 W HN 0.192 nan 8.180 nan 0.000 0.521 217 S N 1.650 117.538 115.700 0.313 0.000 2.353 217 S HA -0.266 4.243 4.470 0.065 0.000 0.222 217 S C 1.804 176.473 174.600 0.115 0.000 1.035 217 S CA 1.785 60.160 58.200 0.291 0.000 1.025 217 S CB -1.071 62.254 63.200 0.208 0.000 0.902 217 S HN 0.303 nan 8.310 nan 0.000 0.440 218 L N 2.073 123.306 121.223 0.017 0.000 2.013 218 L HA -0.092 4.287 4.340 0.065 0.000 0.212 218 L C 2.276 179.104 176.870 -0.070 0.000 1.073 218 L CA 2.162 56.979 54.840 -0.039 0.000 0.753 218 L CB -1.250 40.778 42.059 -0.051 0.000 0.890 218 L HN 0.330 nan 8.230 nan 0.000 0.432 219 G N -1.439 107.249 108.800 -0.187 0.000 2.442 219 G HA2 -0.285 3.713 3.960 0.065 0.000 0.219 219 G HA3 -0.285 3.713 3.960 0.065 0.000 0.219 219 G C 1.560 176.273 174.900 -0.311 0.000 1.141 219 G CA 1.035 45.934 45.100 -0.336 0.000 0.763 219 G HN 0.564 nan 8.290 nan 0.000 0.554 220 C N 0.174 119.346 119.300 -0.213 0.000 2.446 220 C HA 0.083 4.581 4.460 0.065 0.000 0.277 220 C C 2.951 177.984 174.990 0.071 0.000 1.275 220 C CA 0.921 59.905 59.018 -0.057 0.000 1.727 220 C CB -0.825 27.059 27.740 0.239 0.000 2.010 220 C HN 0.466 nan 8.230 nan 0.000 0.486 221 M N -0.459 119.254 119.600 0.188 0.000 2.086 221 M HA -0.133 4.385 4.480 0.065 0.000 0.261 221 M C 2.113 178.439 176.300 0.044 0.000 1.067 221 M CA 1.893 57.293 55.300 0.166 0.000 1.116 221 M CB -0.567 32.066 32.600 0.054 0.000 1.348 221 M HN 0.425 nan 8.290 nan 0.000 0.407 222 F N 1.108 120.955 119.950 -0.171 0.000 2.095 222 F HA -0.198 4.379 4.527 0.083 0.000 0.298 222 F C 2.350 177.937 175.800 -0.355 0.000 1.104 222 F CA 1.614 59.469 58.000 -0.240 0.000 1.232 222 F CB -0.639 38.200 39.000 -0.269 0.000 0.987 222 F HN 0.080 nan 8.300 nan 0.000 0.475 223 A N 0.100 122.581 122.820 -0.565 0.000 1.933 223 A HA -0.043 4.316 4.320 0.065 0.000 0.218 223 A C 2.508 179.793 177.584 -0.498 0.000 1.175 223 A CA 1.634 53.164 52.037 -0.845 0.000 0.628 223 A CB -1.778 16.386 19.000 -1.393 0.000 0.814 223 A HN 0.507 nan 8.150 nan 0.000 0.444 224 G N -0.840 107.816 108.800 -0.241 0.000 2.408 224 G HA2 -0.165 3.834 3.960 0.065 0.000 0.217 224 G HA3 -0.165 3.834 3.960 0.065 0.000 0.217 224 G C 1.626 176.507 174.900 -0.032 0.000 1.150 224 G CA 1.120 46.223 45.100 0.006 0.000 0.776 224 G HN 0.472 nan 8.290 nan 0.000 0.542 225 M N 0.457 119.960 119.600 -0.163 0.000 2.077 225 M HA 0.072 4.590 4.480 0.065 0.000 0.261 225 M C 2.652 178.765 176.300 -0.312 0.000 1.070 225 M CA 1.456 56.630 55.300 -0.209 0.000 1.125 225 M CB -0.414 32.010 32.600 -0.292 0.000 1.339 225 M HN 0.422 nan 8.290 nan 0.000 0.409 226 I N -2.585 117.631 120.570 -0.590 0.000 2.315 226 I HA -0.176 4.033 4.170 0.065 0.000 0.248 226 I C 1.492 177.268 176.117 -0.568 0.000 1.117 226 I CA 1.585 62.471 61.300 -0.689 0.000 1.404 226 I CB -0.528 36.816 38.000 -1.094 0.000 1.071 226 I HN 0.056 nan 8.210 nan 0.000 0.419 227 F N 1.761 121.541 119.950 -0.283 0.000 2.797 227 F HA 0.326 4.892 4.527 0.065 0.000 0.302 227 F C 0.797 176.565 175.800 -0.053 0.000 1.130 227 F CA -0.225 57.706 58.000 -0.116 0.000 1.387 227 F CB -0.237 38.752 39.000 -0.019 0.000 1.107 227 F HN 0.030 nan 8.300 nan 0.000 0.577 228 R N 1.016 121.553 120.500 0.061 0.000 3.264 228 R HA -0.235 4.144 4.340 0.065 0.000 0.251 228 R C -0.145 176.209 176.300 0.089 0.000 0.971 228 R CA 0.480 56.619 56.100 0.065 0.000 0.658 228 R CB -1.805 28.527 30.300 0.052 0.000 1.095 228 R HN 0.326 nan 8.270 nan 0.000 0.443 229 K N 1.142 121.606 120.400 0.106 0.000 2.640 229 K HA 0.177 4.536 4.320 0.065 0.000 0.245 229 K C -0.954 175.665 176.600 0.032 0.000 0.962 229 K CA -0.532 55.784 56.287 0.048 0.000 0.896 229 K CB 1.333 33.857 32.500 0.039 0.000 1.147 229 K HN -0.029 nan 8.250 nan 0.000 0.445 230 E N 5.423 125.617 120.200 -0.011 0.000 2.114 230 E HA 0.340 4.729 4.350 0.065 0.000 0.266 230 E C -2.262 174.242 176.600 -0.159 0.000 0.896 230 E CA -1.804 54.601 56.400 0.009 0.000 0.750 230 E CB 1.570 31.334 29.700 0.105 0.000 1.121 230 E HN 0.557 nan 8.360 nan 0.000 0.413 231 P HA 0.232 nan 4.420 nan 0.000 0.283 231 P C 0.622 177.796 177.300 -0.210 0.000 1.278 231 P CA -0.543 62.429 63.100 -0.212 0.000 0.834 231 P CB 0.932 32.298 31.700 -0.557 0.000 1.150 232 F N 0.239 119.990 119.950 -0.332 0.000 2.128 232 F HA 0.085 4.654 4.527 0.070 0.000 0.295 232 F C 0.699 176.191 175.800 -0.514 0.000 1.100 232 F CA 0.979 58.679 58.000 -0.500 0.000 1.260 232 F CB -0.225 38.343 39.000 -0.721 0.000 1.009 232 F HN 0.017 nan 8.300 nan 0.000 0.476 233 F N 0.521 120.398 119.950 -0.121 0.000 2.303 233 F HA 0.183 4.747 4.527 0.062 0.000 0.368 233 F C -0.717 175.035 175.800 -0.080 0.000 1.105 233 F CA -1.021 56.914 58.000 -0.108 0.000 1.153 233 F CB -0.352 38.694 39.000 0.075 0.000 1.362 233 F HN -0.139 nan 8.300 nan 0.000 0.511 234 Y N 3.045 123.264 120.300 -0.135 0.000 2.714 234 Y HA 0.590 5.178 4.550 0.064 0.000 0.333 234 Y C 0.362 176.252 175.900 -0.016 0.000 1.220 234 Y CA -1.191 56.792 58.100 -0.195 0.000 1.513 234 Y CB 0.136 38.444 38.460 -0.254 0.000 1.435 234 Y HN 0.537 nan 8.280 nan 0.000 0.489 235 G N 2.550 111.358 108.800 0.013 0.000 2.410 235 G HA2 0.193 4.192 3.960 0.065 0.000 0.330 235 G HA3 0.193 4.192 3.960 0.065 0.000 0.330 235 G C -0.043 174.805 174.900 -0.087 0.000 1.142 235 G CA -0.505 44.519 45.100 -0.127 0.000 0.902 235 G HN 0.850 nan 8.290 nan 0.000 0.491 236 H N -0.449 118.536 119.070 -0.142 0.000 2.497 236 H HA 0.103 4.698 4.556 0.065 0.000 0.282 236 H C 0.189 175.466 175.328 -0.086 0.000 1.003 236 H CA 0.707 56.677 56.048 -0.130 0.000 1.307 236 H CB 0.641 30.332 29.762 -0.118 0.000 1.437 236 H HN 0.691 nan 8.280 nan 0.000 0.544 237 D N -2.006 118.424 120.400 0.049 0.000 2.752 237 D HA 0.056 4.735 4.640 0.065 0.000 0.313 237 D C 0.305 176.585 176.300 -0.033 0.000 1.225 237 D CA -0.785 53.206 54.000 -0.015 0.000 0.976 237 D CB 0.231 41.017 40.800 -0.023 0.000 1.443 237 D HN -0.268 nan 8.370 nan 0.000 0.515 238 N N -0.735 117.913 118.700 -0.086 0.000 2.166 238 N HA -0.154 4.625 4.740 0.065 0.000 0.186 238 N C 1.314 176.826 175.510 0.003 0.000 1.019 238 N CA 1.186 54.191 53.050 -0.076 0.000 0.856 238 N CB -0.497 37.913 38.487 -0.129 0.000 0.993 238 N HN 0.431 nan 8.380 nan 0.000 0.426 239 H N 0.517 119.578 119.070 -0.015 0.000 2.326 239 H HA -0.069 4.525 4.556 0.064 0.000 0.301 239 H C 1.526 176.841 175.328 -0.022 0.000 1.081 239 H CA 1.150 57.189 56.048 -0.015 0.000 1.334 239 H CB -0.599 29.159 29.762 -0.007 0.000 1.385 239 H HN 0.277 nan 8.280 nan 0.000 0.504 240 D N 0.027 120.492 120.400 0.109 0.000 2.219 240 D HA -0.130 4.549 4.640 0.065 0.000 0.205 240 D C 2.240 178.536 176.300 -0.007 0.000 0.970 240 D CA 0.694 54.708 54.000 0.022 0.000 0.851 240 D CB 0.144 40.932 40.800 -0.019 0.000 0.943 240 D HN 0.131 nan 8.370 nan 0.000 0.488 241 Q N -0.152 119.654 119.800 0.010 0.000 2.084 241 Q HA -0.087 4.291 4.340 0.065 0.000 0.202 241 Q C 1.936 177.923 176.000 -0.020 0.000 0.978 241 Q CA 1.016 56.827 55.803 0.012 0.000 0.844 241 Q CB -0.579 28.169 28.738 0.018 0.000 0.898 241 Q HN 0.394 nan 8.270 nan 0.000 0.426 242 L N -0.705 120.512 121.223 -0.010 0.000 2.093 242 L HA -0.050 4.329 4.340 0.065 0.000 0.208 242 L C 1.983 178.842 176.870 -0.018 0.000 1.085 242 L CA 1.315 56.143 54.840 -0.020 0.000 0.755 242 L CB -0.561 41.506 42.059 0.014 0.000 0.904 242 L HN 0.128 nan 8.230 nan 0.000 0.435 243 V N -0.257 119.646 119.914 -0.018 0.000 2.358 243 V HA -0.230 3.928 4.120 0.065 0.000 0.246 243 V C 2.660 178.702 176.094 -0.087 0.000 1.047 243 V CA 1.545 63.817 62.300 -0.047 0.000 1.035 243 V CB -0.761 31.039 31.823 -0.038 0.000 0.658 243 V HN 0.384 nan 8.190 nan 0.000 0.452 244 K N -0.030 120.336 120.400 -0.057 0.000 2.097 244 K HA -0.016 4.343 4.320 0.065 0.000 0.206 244 K C 1.979 178.586 176.600 0.011 0.000 1.049 244 K CA 1.396 57.672 56.287 -0.018 0.000 0.933 244 K CB -0.498 32.028 32.500 0.043 0.000 0.717 244 K HN 0.441 nan 8.250 nan 0.000 0.442 245 I N 0.827 121.331 120.570 -0.110 0.000 2.252 245 I HA -0.229 3.980 4.170 0.065 0.000 0.245 245 I C 2.419 178.534 176.117 -0.004 0.000 1.102 245 I CA 1.019 62.177 61.300 -0.236 0.000 1.385 245 I CB -0.397 37.406 38.000 -0.327 0.000 1.064 245 I HN 0.022 nan 8.210 nan 0.000 0.414 246 A N 1.014 123.857 122.820 0.038 0.000 1.908 246 A HA -0.231 4.128 4.320 0.065 0.000 0.218 246 A C 2.235 179.818 177.584 -0.001 0.000 1.181 246 A CA 1.645 53.745 52.037 0.106 0.000 0.627 246 A CB -0.502 18.537 19.000 0.065 0.000 0.818 246 A HN 0.336 nan 8.150 nan 0.000 0.445 247 K N -0.617 119.666 120.400 -0.195 0.000 2.442 247 K HA 0.006 4.365 4.320 0.065 0.000 0.198 247 K C 1.490 178.081 176.600 -0.015 0.000 1.044 247 K CA 1.045 57.173 56.287 -0.264 0.000 0.948 247 K CB -0.097 32.198 32.500 -0.342 0.000 0.762 247 K HN 0.389 nan 8.250 nan 0.000 0.472 248 V N 0.554 120.506 119.914 0.065 0.000 2.602 248 V HA -0.065 4.094 4.120 0.065 0.000 0.235 248 V C 1.851 177.945 176.094 0.000 0.000 1.087 248 V CA 0.737 63.106 62.300 0.115 0.000 1.117 248 V CB -0.133 31.870 31.823 0.300 0.000 0.820 248 V HN 0.180 nan 8.190 nan 0.000 0.490 249 L N 0.494 121.729 121.223 0.021 0.000 2.376 249 L HA 0.319 4.698 4.340 0.065 0.000 0.219 249 L C 1.086 178.025 176.870 0.114 0.000 1.133 249 L CA 0.989 55.816 54.840 -0.023 0.000 0.816 249 L CB -0.813 41.124 42.059 -0.203 0.000 0.933 249 L HN 0.607 nan 8.230 nan 0.000 0.449 250 G N -0.257 108.644 108.800 0.169 0.000 2.675 250 G HA2 -0.216 3.783 3.960 0.065 0.000 0.686 250 G HA3 -0.216 3.783 3.960 0.065 0.000 0.686 250 G C 0.474 175.524 174.900 0.249 0.000 1.215 250 G CA -0.194 45.019 45.100 0.187 0.000 0.777 250 G HN 0.147 nan 8.290 nan 0.000 0.638 251 T N -2.010 112.647 114.554 0.171 0.000 3.043 251 T HA 0.075 4.464 4.350 0.065 0.000 0.263 251 T C 1.504 176.228 174.700 0.041 0.000 1.094 251 T CA 1.785 63.945 62.100 0.100 0.000 1.127 251 T CB 0.041 68.964 68.868 0.092 0.000 0.905 251 T HN 0.481 nan 8.240 nan 0.000 0.490 252 D N 2.098 122.540 120.400 0.069 0.000 2.097 252 D HA -0.035 4.644 4.640 0.065 0.000 0.195 252 D C 2.423 178.754 176.300 0.051 0.000 0.989 252 D CA 1.515 55.545 54.000 0.049 0.000 0.827 252 D CB -0.832 40.003 40.800 0.058 0.000 0.966 252 D HN 0.564 nan 8.370 nan 0.000 0.456 253 G N 1.105 109.982 108.800 0.128 0.000 2.422 253 G HA2 -0.223 3.776 3.960 0.065 0.000 0.218 253 G HA3 -0.223 3.776 3.960 0.065 0.000 0.218 253 G C 1.636 176.447 174.900 -0.149 0.000 1.146 253 G CA 0.527 45.742 45.100 0.191 0.000 0.769 253 G HN 0.214 nan 8.290 nan 0.000 0.547 254 L N 1.049 121.945 121.223 -0.546 0.000 2.027 254 L HA 0.049 4.428 4.340 0.065 0.000 0.206 254 L C 2.297 179.027 176.870 -0.233 0.000 1.074 254 L CA 2.067 56.419 54.840 -0.814 0.000 0.745 254 L CB -0.965 40.714 42.059 -0.634 0.000 0.898 254 L HN 0.291 nan 8.230 nan 0.000 0.433 255 N N -0.599 118.030 118.700 -0.120 0.000 2.166 255 N HA -0.154 4.625 4.740 0.065 0.000 0.186 255 N C 1.846 177.347 175.510 -0.015 0.000 1.019 255 N CA 1.060 54.080 53.050 -0.050 0.000 0.856 255 N CB -0.260 38.210 38.487 -0.029 0.000 0.993 255 N HN 0.511 nan 8.380 nan 0.000 0.426 256 A N 0.729 123.555 122.820 0.011 0.000 1.877 256 A HA -0.215 4.144 4.320 0.065 0.000 0.216 256 A C 2.027 179.666 177.584 0.092 0.000 1.186 256 A CA 1.172 53.235 52.037 0.045 0.000 0.620 256 A CB -0.976 18.066 19.000 0.071 0.000 0.822 256 A HN 0.457 nan 8.150 nan 0.000 0.443 257 Y N 0.770 121.052 120.300 -0.029 0.000 2.097 257 Y HA -0.201 4.388 4.550 0.066 0.000 0.282 257 Y C 1.986 177.941 175.900 0.092 0.000 1.152 257 Y CA 1.832 59.965 58.100 0.056 0.000 1.136 257 Y CB -0.588 37.876 38.460 0.006 0.000 0.975 257 Y HN 0.218 nan 8.280 nan 0.000 0.498 258 L N 0.167 121.359 121.223 -0.053 0.000 2.079 258 L HA -0.284 4.095 4.340 0.065 0.000 0.210 258 L C 2.176 178.991 176.870 -0.092 0.000 1.081 258 L CA 1.506 56.263 54.840 -0.139 0.000 0.752 258 L CB -0.685 41.325 42.059 -0.081 0.000 0.896 258 L HN 0.304 nan 8.230 nan 0.000 0.433 259 N N 0.228 118.892 118.700 -0.060 0.000 2.171 259 N HA -0.173 4.606 4.740 0.065 0.000 0.184 259 N C 1.772 177.222 175.510 -0.100 0.000 1.021 259 N CA 1.012 54.025 53.050 -0.061 0.000 0.854 259 N CB -0.144 38.317 38.487 -0.042 0.000 0.994 259 N HN 0.327 nan 8.380 nan 0.000 0.426 260 K N 0.299 120.615 120.400 -0.139 0.000 2.044 260 K HA -0.151 4.208 4.320 0.065 0.000 0.210 260 K C 0.634 176.967 176.600 -0.445 0.000 1.049 260 K CA 1.376 57.483 56.287 -0.300 0.000 0.927 260 K CB -0.118 32.155 32.500 -0.378 0.000 0.713 260 K HN 0.175 nan 8.250 nan 0.000 0.443 261 Y N 0.954 121.180 120.300 -0.123 0.000 2.532 261 Y HA 0.269 4.856 4.550 0.062 0.000 0.283 261 Y C -0.318 175.519 175.900 -0.104 0.000 1.181 261 Y CA -0.213 57.818 58.100 -0.116 0.000 1.256 261 Y CB 0.135 38.483 38.460 -0.185 0.000 1.112 261 Y HN 0.011 nan 8.280 nan 0.000 0.521 262 R N 0.629 121.115 120.500 -0.023 0.000 3.225 262 R HA -0.207 4.172 4.340 0.065 0.000 0.245 262 R C -0.885 175.406 176.300 -0.016 0.000 0.928 262 R CA 0.548 56.635 56.100 -0.022 0.000 0.632 262 R CB -2.447 27.844 30.300 -0.014 0.000 1.038 262 R HN 0.377 nan 8.270 nan 0.000 0.461 263 I N 0.346 120.894 120.570 -0.036 0.000 2.441 263 I HA 0.233 4.441 4.170 0.065 0.000 0.295 263 I C 0.497 176.588 176.117 -0.044 0.000 0.994 263 I CA -0.608 60.665 61.300 -0.045 0.000 1.144 263 I CB 1.931 39.881 38.000 -0.083 0.000 1.314 263 I HN 0.104 nan 8.210 nan 0.000 0.445 264 E N 4.652 124.833 120.200 -0.032 0.000 2.151 264 E HA 0.375 4.763 4.350 0.065 0.000 0.275 264 E C -1.169 175.416 176.600 -0.025 0.000 0.936 264 E CA -0.963 55.420 56.400 -0.028 0.000 0.777 264 E CB 2.236 31.923 29.700 -0.021 0.000 1.108 264 E HN 0.272 nan 8.360 nan 0.000 0.401 265 L N 3.328 124.534 121.223 -0.029 0.000 2.397 265 L HA 0.116 4.495 4.340 0.065 0.000 0.271 265 L C -0.351 176.501 176.870 -0.029 0.000 1.148 265 L CA 0.080 54.904 54.840 -0.028 0.000 0.825 265 L CB 0.646 42.684 42.059 -0.036 0.000 1.117 265 L HN 0.434 nan 8.230 nan 0.000 0.456 266 D N 6.012 126.397 120.400 -0.025 0.000 2.493 266 D HA 0.024 4.703 4.640 0.065 0.000 0.240 266 D C -1.503 174.762 176.300 -0.057 0.000 1.142 266 D CA -0.874 53.109 54.000 -0.027 0.000 0.872 266 D CB 0.686 41.483 40.800 -0.006 0.000 1.173 266 D HN 0.381 nan 8.370 nan 0.000 0.467 267 P HA -0.269 nan 4.420 nan 0.000 0.217 267 P C 1.334 178.593 177.300 -0.067 0.000 1.158 267 P CA 1.496 64.570 63.100 -0.044 0.000 0.887 267 P CB 0.257 31.941 31.700 -0.028 0.000 0.792 268 Q N -0.925 118.824 119.800 -0.085 0.000 1.993 268 Q HA -0.204 4.174 4.340 0.065 0.000 0.202 268 Q C 2.074 177.949 176.000 -0.208 0.000 0.984 268 Q CA 1.446 57.176 55.803 -0.122 0.000 0.837 268 Q CB -0.858 27.813 28.738 -0.112 0.000 0.902 268 Q HN 0.052 nan 8.270 nan 0.000 0.423 269 L N 1.478 122.498 121.223 -0.338 0.000 2.013 269 L HA -0.238 4.141 4.340 0.065 0.000 0.212 269 L C 2.239 179.011 176.870 -0.164 0.000 1.073 269 L CA 2.434 57.047 54.840 -0.378 0.000 0.753 269 L CB -0.745 41.112 42.059 -0.337 0.000 0.890 269 L HN 0.416 nan 8.230 nan 0.000 0.432 270 E N -1.042 119.092 120.200 -0.109 0.000 2.209 270 E HA -0.233 4.155 4.350 0.065 0.000 0.196 270 E C 1.937 178.509 176.600 -0.047 0.000 0.993 270 E CA 1.001 57.364 56.400 -0.060 0.000 0.819 270 E CB -0.058 29.613 29.700 -0.048 0.000 0.745 270 E HN 0.652 nan 8.360 nan 0.000 0.477 271 A N 0.677 123.462 122.820 -0.060 0.000 1.898 271 A HA -0.042 4.316 4.320 0.065 0.000 0.214 271 A C 2.129 179.698 177.584 -0.026 0.000 1.183 271 A CA 0.587 52.600 52.037 -0.039 0.000 0.622 271 A CB -0.434 18.541 19.000 -0.042 0.000 0.824 271 A HN 0.257 nan 8.150 nan 0.000 0.444 272 L N -0.350 120.846 121.223 -0.046 0.000 2.017 272 L HA -0.160 4.219 4.340 0.065 0.000 0.208 272 L C 2.517 179.403 176.870 0.026 0.000 1.073 272 L CA 1.129 55.958 54.840 -0.018 0.000 0.745 272 L CB -0.635 41.394 42.059 -0.050 0.000 0.894 272 L HN 0.228 nan 8.230 nan 0.000 0.432 273 V N -0.177 119.746 119.914 0.015 0.000 2.392 273 V HA -0.194 3.965 4.120 0.065 0.000 0.249 273 V C 1.791 177.982 176.094 0.162 0.000 1.059 273 V CA 1.485 63.824 62.300 0.066 0.000 1.051 273 V CB -1.486 30.356 31.823 0.032 0.000 0.658 273 V HN 0.731 nan 8.190 nan 0.000 0.455 274 G N 0.187 109.036 108.800 0.081 0.000 2.596 274 G HA2 -0.369 3.630 3.960 0.065 0.000 0.295 274 G HA3 -0.369 3.630 3.960 0.065 0.000 0.295 274 G C 0.158 175.066 174.900 0.014 0.000 1.240 274 G CA 0.715 45.836 45.100 0.035 0.000 0.985 274 G HN 0.744 nan 8.290 nan 0.000 0.555 275 R N 0.532 120.946 120.500 -0.143 0.000 2.533 275 R HA 0.627 5.006 4.340 0.065 0.000 0.288 275 R C -1.465 174.599 176.300 -0.393 0.000 1.039 275 R CA -0.576 55.443 56.100 -0.135 0.000 0.909 275 R CB 0.993 31.225 30.300 -0.114 0.000 1.195 275 R HN 0.818 nan 8.270 nan 0.000 0.438 276 H N 0.277 119.355 119.070 0.014 0.000 2.930 276 H HA 0.275 4.870 4.556 0.065 0.000 0.371 276 H C -0.511 174.829 175.328 0.020 0.000 1.169 276 H CA -0.517 55.540 56.048 0.016 0.000 1.157 276 H CB 2.107 31.884 29.762 0.025 0.000 1.789 276 H HN 0.712 nan 8.280 nan 0.000 0.547 277 S N 1.649 117.416 115.700 0.112 0.000 2.617 277 S HA 0.297 4.806 4.470 0.065 0.000 0.269 277 S C 0.351 174.986 174.600 0.059 0.000 1.292 277 S CA -1.048 57.189 58.200 0.062 0.000 1.010 277 S CB 1.293 64.507 63.200 0.022 0.000 0.944 277 S HN 0.683 nan 8.310 nan 0.000 0.536 278 R N 0.831 121.349 120.500 0.030 0.000 2.491 278 R HA 0.207 4.585 4.340 0.065 0.000 0.283 278 R C -0.209 176.050 176.300 -0.069 0.000 1.072 278 R CA -0.205 55.888 56.100 -0.011 0.000 1.048 278 R CB 0.411 30.703 30.300 -0.012 0.000 0.983 278 R HN 0.771 nan 8.270 nan 0.000 0.450 279 K N 6.304 126.629 120.400 -0.124 0.000 2.263 279 K HA 0.331 4.690 4.320 0.065 0.000 0.272 279 K C -2.360 174.076 176.600 -0.275 0.000 1.033 279 K CA -2.085 54.094 56.287 -0.181 0.000 0.884 279 K CB 1.332 33.725 32.500 -0.179 0.000 1.107 279 K HN 0.371 nan 8.250 nan 0.000 0.460 280 P HA -0.067 nan 4.420 nan 0.000 0.264 280 P C -0.320 176.927 177.300 -0.088 0.000 1.183 280 P CA 0.011 63.014 63.100 -0.163 0.000 0.763 280 P CB 0.335 32.000 31.700 -0.058 0.000 0.807 281 W N 1.880 123.305 121.300 0.207 0.000 2.364 281 W HA -0.129 4.574 4.660 0.070 0.000 0.281 281 W C 1.770 178.512 176.519 0.373 0.000 1.219 281 W CA 0.212 57.775 57.345 0.363 0.000 1.220 281 W CB -0.677 28.975 29.460 0.320 0.000 1.127 281 W HN 0.370 nan 8.180 nan 0.000 0.556 282 L N 0.261 121.717 121.223 0.388 0.000 2.291 282 L HA -0.115 4.264 4.340 0.065 0.000 0.214 282 L C 2.100 179.048 176.870 0.130 0.000 1.120 282 L CA 1.021 56.030 54.840 0.283 0.000 0.799 282 L CB -0.509 41.656 42.059 0.177 0.000 0.925 282 L HN -0.065 nan 8.230 nan 0.000 0.446 283 K N -0.479 119.883 120.400 -0.064 0.000 2.515 283 K HA -0.079 4.279 4.320 0.065 0.000 0.196 283 K C 1.051 177.412 176.600 -0.399 0.000 1.038 283 K CA 0.848 56.972 56.287 -0.272 0.000 0.967 283 K CB 0.081 32.312 32.500 -0.448 0.000 0.780 283 K HN 0.201 nan 8.250 nan 0.000 0.483 284 F N 0.087 119.998 119.950 -0.065 0.000 2.695 284 F HA 0.198 4.764 4.527 0.065 0.000 0.303 284 F C 0.911 176.742 175.800 0.052 0.000 1.091 284 F CA -0.284 57.581 58.000 -0.225 0.000 1.300 284 F CB 0.116 38.581 39.000 -0.892 0.000 1.071 284 F HN -0.048 nan 8.300 nan 0.000 0.578 285 M N 2.082 121.887 119.600 0.342 0.000 2.235 285 M HA 0.284 4.803 4.480 0.065 0.000 0.351 285 M C -0.794 175.611 176.300 0.174 0.000 1.178 285 M CA -0.044 55.453 55.300 0.328 0.000 1.143 285 M CB 0.614 33.369 32.600 0.259 0.000 1.530 285 M HN 0.274 nan 8.290 nan 0.000 0.461 286 N N 2.994 121.785 118.700 0.151 0.000 2.934 286 N HA 0.487 5.266 4.740 0.065 0.000 0.253 286 N C -0.332 175.231 175.510 0.089 0.000 1.466 286 N CA -0.328 52.780 53.050 0.098 0.000 0.858 286 N CB 0.800 39.340 38.487 0.088 0.000 1.459 286 N HN 0.571 nan 8.380 nan 0.000 0.532 287 A N -0.763 122.100 122.820 0.073 0.000 2.139 287 A HA -0.156 4.202 4.320 0.065 0.000 0.221 287 A C 0.779 178.424 177.584 0.102 0.000 1.159 287 A CA 1.814 53.897 52.037 0.077 0.000 0.662 287 A CB -0.851 18.183 19.000 0.057 0.000 0.796 287 A HN 0.688 nan 8.150 nan 0.000 0.463 288 D N -0.715 119.744 120.400 0.098 0.000 2.305 288 D HA -0.031 4.648 4.640 0.065 0.000 0.206 288 D C 1.113 177.479 176.300 0.110 0.000 0.974 288 D CA 1.253 55.322 54.000 0.115 0.000 0.871 288 D CB -0.083 40.769 40.800 0.087 0.000 0.947 288 D HN 0.770 nan 8.370 nan 0.000 0.516 289 N N -0.749 117.980 118.700 0.048 0.000 2.159 289 N HA -0.015 4.764 4.740 0.065 0.000 0.217 289 N C 1.148 176.566 175.510 -0.153 0.000 1.223 289 N CA -0.081 52.903 53.050 -0.110 0.000 0.896 289 N CB -0.227 38.248 38.487 -0.019 0.000 1.064 289 N HN -0.019 nan 8.380 nan 0.000 0.518 290 Q N 1.034 120.830 119.800 -0.006 0.000 2.152 290 Q HA -0.258 4.121 4.340 0.065 0.000 0.206 290 Q C 0.916 176.911 176.000 -0.008 0.000 0.985 290 Q CA 1.961 57.775 55.803 0.019 0.000 0.863 290 Q CB -0.325 28.459 28.738 0.076 0.000 0.904 290 Q HN 0.868 nan 8.270 nan 0.000 0.422 291 H N -1.936 117.134 119.070 -0.000 0.000 2.556 291 H HA 0.128 4.723 4.556 0.065 0.000 0.273 291 H C 0.876 176.192 175.328 -0.021 0.000 1.030 291 H CA 0.544 56.589 56.048 -0.005 0.000 1.156 291 H CB 0.061 29.824 29.762 0.002 0.000 1.326 291 H HN 0.265 nan 8.280 nan 0.000 0.609 292 L N -0.706 120.295 121.223 -0.371 0.000 3.227 292 L HA 0.201 4.579 4.340 0.065 0.000 0.287 292 L C 0.304 177.005 176.870 -0.282 0.000 1.161 292 L CA -0.094 54.550 54.840 -0.327 0.000 1.048 292 L CB 1.122 42.890 42.059 -0.486 0.000 1.541 292 L HN 0.085 nan 8.230 nan 0.000 0.590 293 V N 1.236 120.991 119.914 -0.264 0.000 3.067 293 V HA 0.083 4.242 4.120 0.065 0.000 0.388 293 V C 1.049 177.075 176.094 -0.114 0.000 1.330 293 V CA -0.185 61.950 62.300 -0.275 0.000 1.501 293 V CB -0.878 30.802 31.823 -0.239 0.000 1.382 293 V HN 0.383 nan 8.190 nan 0.000 0.532 294 S N 0.971 116.637 115.700 -0.058 0.000 2.576 294 S HA 0.182 4.691 4.470 0.065 0.000 0.272 294 S C -1.365 173.248 174.600 0.022 0.000 1.352 294 S CA -0.669 57.536 58.200 0.009 0.000 1.021 294 S CB 0.595 63.822 63.200 0.045 0.000 0.887 294 S HN 0.264 nan 8.310 nan 0.000 0.542 295 P HA -0.098 nan 4.420 nan 0.000 0.217 295 P C 1.374 178.722 177.300 0.081 0.000 1.148 295 P CA 1.047 64.184 63.100 0.062 0.000 0.828 295 P CB 0.068 31.807 31.700 0.065 0.000 0.783 296 E N -0.711 119.559 120.200 0.117 0.000 2.150 296 E HA -0.086 4.303 4.350 0.065 0.000 0.193 296 E C 2.043 178.686 176.600 0.071 0.000 0.985 296 E CA 1.195 57.713 56.400 0.196 0.000 0.814 296 E CB -0.743 29.121 29.700 0.272 0.000 0.752 296 E HN 0.161 nan 8.360 nan 0.000 0.466 297 A N 1.504 124.333 122.820 0.015 0.000 1.873 297 A HA -0.146 4.213 4.320 0.065 0.000 0.215 297 A C 2.181 179.644 177.584 -0.202 0.000 1.186 297 A CA 0.984 52.883 52.037 -0.231 0.000 0.616 297 A CB -0.389 18.516 19.000 -0.158 0.000 0.823 297 A HN 0.113 nan 8.150 nan 0.000 0.442 298 I N 0.353 120.832 120.570 -0.152 0.000 2.179 298 I HA -0.212 3.997 4.170 0.065 0.000 0.242 298 I C 2.184 178.219 176.117 -0.136 0.000 1.088 298 I CA 2.162 63.368 61.300 -0.157 0.000 1.357 298 I CB -1.492 36.525 38.000 0.028 0.000 1.051 298 I HN 0.447 nan 8.210 nan 0.000 0.409 299 D N 0.533 120.926 120.400 -0.012 0.000 2.123 299 D HA -0.277 4.401 4.640 0.065 0.000 0.196 299 D C 2.190 178.478 176.300 -0.021 0.000 0.992 299 D CA 1.177 55.217 54.000 0.067 0.000 0.833 299 D CB -0.134 40.792 40.800 0.210 0.000 0.954 299 D HN 0.188 nan 8.370 nan 0.000 0.455 300 F N 0.687 120.381 119.950 -0.427 0.000 2.075 300 F HA -0.087 4.472 4.527 0.053 0.000 0.297 300 F C 1.934 177.427 175.800 -0.511 0.000 1.113 300 F CA 1.094 58.644 58.000 -0.750 0.000 1.218 300 F CB -0.912 37.318 39.000 -1.283 0.000 0.984 300 F HN 0.110 nan 8.300 nan 0.000 0.472 301 L N 0.888 121.716 121.223 -0.657 0.000 2.042 301 L HA -0.200 4.178 4.340 0.065 0.000 0.210 301 L C 1.962 178.399 176.870 -0.722 0.000 1.076 301 L CA 2.507 56.896 54.840 -0.752 0.000 0.749 301 L CB -1.366 40.257 42.059 -0.727 0.000 0.893 301 L HN 0.279 nan 8.230 nan 0.000 0.432 302 D N -0.597 119.477 120.400 -0.543 0.000 2.182 302 D HA -0.225 4.454 4.640 0.065 0.000 0.201 302 D C 1.925 178.177 176.300 -0.079 0.000 0.986 302 D CA 1.423 55.321 54.000 -0.171 0.000 0.847 302 D CB 0.010 40.868 40.800 0.097 0.000 0.942 302 D HN 0.392 nan 8.370 nan 0.000 0.467 303 K N -0.747 119.556 120.400 -0.161 0.000 2.459 303 K HA 0.101 4.460 4.320 0.065 0.000 0.193 303 K C 1.600 178.106 176.600 -0.155 0.000 1.030 303 K CA 0.162 56.397 56.287 -0.087 0.000 1.026 303 K CB 0.416 32.911 32.500 -0.009 0.000 0.809 303 K HN 0.267 nan 8.250 nan 0.000 0.504 304 L N 0.037 121.065 121.223 -0.325 0.000 2.269 304 L HA 0.091 4.470 4.340 0.065 0.000 0.200 304 L C 0.805 177.555 176.870 -0.200 0.000 1.069 304 L CA 0.203 54.854 54.840 -0.315 0.000 0.804 304 L CB 0.065 41.787 42.059 -0.561 0.000 0.987 304 L HN 0.061 nan 8.230 nan 0.000 0.468 305 L N 2.653 123.704 121.223 -0.287 0.000 2.384 305 L HA 0.160 4.538 4.340 0.065 0.000 0.258 305 L C -0.274 176.671 176.870 0.125 0.000 1.266 305 L CA 0.007 54.689 54.840 -0.264 0.000 1.162 305 L CB -0.541 41.316 42.059 -0.336 0.000 1.375 305 L HN 0.162 nan 8.230 nan 0.000 0.420 306 R N 0.637 121.284 120.500 0.246 0.000 2.562 306 R HA 0.214 4.593 4.340 0.065 0.000 0.298 306 R C 0.260 176.660 176.300 0.167 0.000 0.961 306 R CA -0.770 55.438 56.100 0.181 0.000 0.881 306 R CB 1.487 31.865 30.300 0.130 0.000 1.159 306 R HN 0.173 nan 8.270 nan 0.000 0.450 307 Y N 0.428 120.733 120.300 0.009 0.000 2.081 307 Y HA -0.229 4.360 4.550 0.065 0.000 0.280 307 Y C 1.179 176.618 175.900 -0.768 0.000 1.163 307 Y CA 1.604 59.442 58.100 -0.437 0.000 1.135 307 Y CB -0.090 38.105 38.460 -0.443 0.000 0.970 307 Y HN 0.472 nan 8.280 nan 0.000 0.498 308 D N 0.362 120.631 120.400 -0.217 0.000 2.363 308 D HA -0.071 4.607 4.640 0.065 0.000 0.263 308 D C 1.336 177.637 176.300 0.003 0.000 1.258 308 D CA 0.113 54.100 54.000 -0.022 0.000 0.907 308 D CB 0.097 41.021 40.800 0.206 0.000 1.107 308 D HN 0.472 nan 8.370 nan 0.000 0.495 309 H N 2.768 121.883 119.070 0.075 0.000 2.457 309 H HA -0.128 4.466 4.556 0.063 0.000 0.297 309 H C 0.833 176.231 175.328 0.117 0.000 1.092 309 H CA 0.879 56.974 56.048 0.078 0.000 1.309 309 H CB 0.015 29.802 29.762 0.043 0.000 1.382 309 H HN 0.539 nan 8.280 nan 0.000 0.535 310 Q N 0.444 120.088 119.800 -0.260 0.000 2.378 310 Q HA -0.027 4.352 4.340 0.065 0.000 0.205 310 Q C 1.662 177.676 176.000 0.023 0.000 0.954 310 Q CA 0.546 56.309 55.803 -0.068 0.000 0.901 310 Q CB 0.290 28.997 28.738 -0.052 0.000 0.981 310 Q HN 0.655 nan 8.270 nan 0.000 0.483 311 E N 0.332 120.557 120.200 0.041 0.000 2.250 311 E HA 0.001 4.390 4.350 0.065 0.000 0.192 311 E C -0.022 176.619 176.600 0.069 0.000 0.986 311 E CA -0.094 56.344 56.400 0.063 0.000 0.849 311 E CB 0.422 30.170 29.700 0.080 0.000 0.797 311 E HN 0.205 nan 8.360 nan 0.000 0.482 312 R N 1.052 121.600 120.500 0.080 0.000 2.679 312 R HA 0.099 4.478 4.340 0.065 0.000 0.268 312 R C 0.156 176.494 176.300 0.064 0.000 1.044 312 R CA -0.130 56.014 56.100 0.073 0.000 1.105 312 R CB 0.400 30.763 30.300 0.105 0.000 0.989 312 R HN 0.040 nan 8.270 nan 0.000 0.447 313 L N 1.500 122.752 121.223 0.049 0.000 2.483 313 L HA 0.053 4.432 4.340 0.065 0.000 0.275 313 L C 1.196 178.114 176.870 0.080 0.000 1.220 313 L CA 0.010 54.893 54.840 0.073 0.000 0.833 313 L CB 0.234 42.354 42.059 0.102 0.000 1.102 313 L HN 0.766 nan 8.230 nan 0.000 0.490 314 T N -1.150 113.451 114.554 0.078 0.000 2.847 314 T HA 0.400 4.788 4.350 0.065 0.000 0.279 314 T C 1.093 175.855 174.700 0.103 0.000 0.984 314 T CA -0.258 61.892 62.100 0.083 0.000 0.988 314 T CB 1.527 70.409 68.868 0.023 0.000 1.040 314 T HN 0.632 nan 8.240 nan 0.000 0.528 315 A N 0.598 123.499 122.820 0.135 0.000 1.908 315 A HA -0.004 4.354 4.320 0.065 0.000 0.218 315 A C 2.164 179.765 177.584 0.027 0.000 1.181 315 A CA 1.585 53.665 52.037 0.072 0.000 0.627 315 A CB -1.086 17.935 19.000 0.036 0.000 0.818 315 A HN 0.819 nan 8.150 nan 0.000 0.445 316 L N -0.033 121.219 121.223 0.047 0.000 2.046 316 L HA -0.161 4.218 4.340 0.065 0.000 0.208 316 L C 2.273 179.171 176.870 0.047 0.000 1.077 316 L CA 2.362 57.220 54.840 0.030 0.000 0.747 316 L CB -0.511 41.569 42.059 0.035 0.000 0.896 316 L HN 0.521 nan 8.230 nan 0.000 0.432 317 E N -0.656 119.585 120.200 0.068 0.000 2.072 317 E HA -0.209 4.179 4.350 0.065 0.000 0.191 317 E C 2.197 178.905 176.600 0.180 0.000 0.985 317 E CA 1.034 57.498 56.400 0.106 0.000 0.801 317 E CB -0.327 29.434 29.700 0.102 0.000 0.750 317 E HN 0.638 nan 8.360 nan 0.000 0.452 318 A N 1.289 124.232 122.820 0.205 0.000 1.917 318 A HA -0.234 4.124 4.320 0.065 0.000 0.219 318 A C 2.170 179.904 177.584 0.250 0.000 1.182 318 A CA 1.642 53.892 52.037 0.355 0.000 0.633 318 A CB -0.553 18.656 19.000 0.349 0.000 0.819 318 A HN 0.167 nan 8.150 nan 0.000 0.448 319 M N -0.234 119.393 119.600 0.044 0.000 2.279 319 M HA -0.118 4.401 4.480 0.065 0.000 0.264 319 M C 2.123 178.570 176.300 0.246 0.000 1.062 319 M CA 1.828 57.120 55.300 -0.014 0.000 1.099 319 M CB -0.512 31.994 32.600 -0.157 0.000 1.394 319 M HN 0.696 nan 8.290 nan 0.000 0.426 320 T N -3.447 111.230 114.554 0.205 0.000 3.100 320 T HA -0.029 4.360 4.350 0.065 0.000 0.253 320 T C 0.747 175.564 174.700 0.195 0.000 1.118 320 T CA -0.122 62.084 62.100 0.177 0.000 1.058 320 T CB -0.448 68.484 68.868 0.106 0.000 0.953 320 T HN 0.311 nan 8.240 nan 0.000 0.515 321 H N 2.928 122.109 119.070 0.185 0.000 3.001 321 H HA 0.098 4.685 4.556 0.051 0.000 0.334 321 H C -1.812 173.541 175.328 0.042 0.000 1.034 321 H CA -1.360 54.753 56.048 0.109 0.000 1.420 321 H CB 1.381 31.185 29.762 0.070 0.000 1.405 321 H HN 0.010 nan 8.280 nan 0.000 0.593 322 P HA -0.201 nan 4.420 nan 0.000 0.218 322 P C 1.159 178.488 177.300 0.047 0.000 1.146 322 P CA 1.189 64.269 63.100 -0.032 0.000 0.813 322 P CB -0.258 31.368 31.700 -0.124 0.000 0.778 323 Y N -0.380 119.970 120.300 0.084 0.000 2.193 323 Y HA -0.216 4.365 4.550 0.052 0.000 0.285 323 Y C 1.405 176.965 175.900 -0.566 0.000 1.166 323 Y CA 1.623 59.498 58.100 -0.375 0.000 1.181 323 Y CB -0.858 37.051 38.460 -0.917 0.000 0.976 323 Y HN -0.106 nan 8.280 nan 0.000 0.520 324 F N 0.600 120.433 119.950 -0.195 0.000 2.732 324 F HA 0.080 4.631 4.527 0.041 0.000 0.303 324 F C 2.096 177.717 175.800 -0.299 0.000 1.110 324 F CA 0.278 58.071 58.000 -0.345 0.000 1.355 324 F CB -0.675 38.155 39.000 -0.284 0.000 1.081 324 F HN 0.159 nan 8.300 nan 0.000 0.565 325 Q N 0.992 120.748 119.800 -0.074 0.000 2.156 325 Q HA -0.324 4.055 4.340 0.065 0.000 0.211 325 Q C 1.918 177.873 176.000 -0.076 0.000 0.995 325 Q CA 2.382 58.146 55.803 -0.065 0.000 0.877 325 Q CB -0.848 27.857 28.738 -0.055 0.000 0.920 325 Q HN 0.575 nan 8.270 nan 0.000 0.416 326 Q N -0.062 119.698 119.800 -0.067 0.000 2.172 326 Q HA -0.064 4.315 4.340 0.065 0.000 0.200 326 Q C 1.990 178.011 176.000 0.034 0.000 0.964 326 Q CA 1.344 57.140 55.803 -0.012 0.000 0.855 326 Q CB 0.172 28.925 28.738 0.025 0.000 0.918 326 Q HN 0.408 nan 8.270 nan 0.000 0.444 327 V N 0.971 120.875 119.914 -0.017 0.000 2.358 327 V HA -0.249 3.909 4.120 0.065 0.000 0.246 327 V C 2.305 178.250 176.094 -0.248 0.000 1.047 327 V CA 1.913 64.144 62.300 -0.114 0.000 1.035 327 V CB -0.545 31.036 31.823 -0.403 0.000 0.658 327 V HN 0.337 nan 8.190 nan 0.000 0.452 328 R N 0.229 120.535 120.500 -0.324 0.000 2.075 328 R HA -0.073 4.305 4.340 0.065 0.000 0.232 328 R C 2.497 178.746 176.300 -0.086 0.000 1.126 328 R CA 1.414 57.380 56.100 -0.225 0.000 0.963 328 R CB -0.640 29.571 30.300 -0.149 0.000 0.858 328 R HN 0.521 nan 8.270 nan 0.000 0.435 329 A N 1.471 124.252 122.820 -0.065 0.000 1.908 329 A HA -0.153 4.206 4.320 0.065 0.000 0.218 329 A C 2.393 179.961 177.584 -0.027 0.000 1.181 329 A CA 1.828 53.842 52.037 -0.039 0.000 0.627 329 A CB -0.636 18.339 19.000 -0.041 0.000 0.818 329 A HN 0.407 nan 8.150 nan 0.000 0.445 330 A N -0.570 122.240 122.820 -0.017 0.000 1.902 330 A HA -0.174 4.184 4.320 0.065 0.000 0.217 330 A C 2.029 179.620 177.584 0.012 0.000 1.181 330 A CA 1.803 53.839 52.037 -0.002 0.000 0.623 330 A CB -0.538 18.484 19.000 0.037 0.000 0.818 330 A HN 0.669 nan 8.150 nan 0.000 0.443 331 E N 0.239 120.449 120.200 0.017 0.000 2.077 331 E HA -0.163 4.225 4.350 0.065 0.000 0.193 331 E C 0.283 176.897 176.600 0.023 0.000 0.989 331 E CA 1.066 57.487 56.400 0.035 0.000 0.800 331 E CB -0.102 29.627 29.700 0.048 0.000 0.746 331 E HN 0.523 nan 8.360 nan 0.000 0.452 332 N N 0.860 119.565 118.700 0.009 0.000 2.623 332 N HA 0.080 4.859 4.740 0.065 0.000 0.263 332 N C -1.038 174.472 175.510 -0.000 0.000 1.218 332 N CA 0.120 53.174 53.050 0.007 0.000 0.949 332 N CB 0.968 39.458 38.487 0.004 0.000 1.270 332 N HN -0.059 nan 8.380 nan 0.000 0.507 333 S N 0.000 115.700 115.700 -0.000 0.000 2.498 333 S HA 0.000 4.509 4.470 0.065 0.000 0.327 333 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 333 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 333 S HN 0.000 nan 8.310 nan 0.000 0.517