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 3mcs_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXYAVPILNV YDFEVKKDKE TSYKSATEDY VNKTXGVEQG VLGLFAATDE DATA SEQUENCE RDKTTSYIVE IYNDYLAFSN HTKNQASKDF KAVIPQIAEG NLNSAEIDVQ DATA SEQUENCE IAKDKKIEQN DNTFAVYTVI DVKPENDKEF AEIIKNIVET TFNEEGTLLV DATA SEQUENCE YLGTDRRNFN KWCLFEVYKD IDSYLNHRSA KYFKDYITQT KDXIAGKKRA DATA SEQUENCE ELQVLKIENK GGLDYKKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 0 G C 0.000 174.822 174.900 -0.129 0.000 0.946 0 G CA 0.000 45.062 45.100 -0.063 0.000 0.502 3 A N 0.768 123.660 122.820 0.120 0.000 2.295 3 A HA 0.762 5.080 4.320 -0.002 0.000 0.318 3 A C -0.435 177.177 177.584 0.046 0.000 1.134 3 A CA -0.533 51.545 52.037 0.068 0.000 0.827 3 A CB 0.803 19.807 19.000 0.006 0.000 1.136 3 A HN -0.009 nan 8.150 nan 0.000 0.493 4 V N 4.164 124.100 119.914 0.037 0.000 2.383 4 V HA 0.327 4.446 4.120 -0.002 0.000 0.275 4 V C -1.964 174.064 176.094 -0.111 0.000 1.036 4 V CA -1.261 61.032 62.300 -0.011 0.000 0.889 4 V CB 1.122 32.975 31.823 0.050 0.000 0.985 4 V HN 0.836 nan 8.190 nan 0.000 0.459 5 P HA 0.270 nan 4.420 nan 0.000 0.275 5 P C -0.897 176.296 177.300 -0.178 0.000 1.227 5 P CA -0.238 62.684 63.100 -0.296 0.000 0.781 5 P CB 0.923 32.282 31.700 -0.567 0.000 0.906 6 I N 3.982 124.501 120.570 -0.084 0.000 2.321 6 I HA 0.274 4.443 4.170 -0.002 0.000 0.291 6 I C 0.207 176.287 176.117 -0.062 0.000 0.998 6 I CA -0.742 60.515 61.300 -0.071 0.000 1.227 6 I CB 0.712 38.676 38.000 -0.060 0.000 1.368 6 I HN 0.241 nan 8.210 nan 0.000 0.466 7 L N 8.307 129.463 121.223 -0.113 0.000 2.372 7 L HA 0.552 4.891 4.340 -0.002 0.000 0.273 7 L C -1.049 175.753 176.870 -0.113 0.000 0.989 7 L CA -0.103 54.675 54.840 -0.104 0.000 0.841 7 L CB 0.907 42.887 42.059 -0.130 0.000 1.225 7 L HN 0.409 nan 8.230 nan 0.000 0.414 8 N N 3.802 122.438 118.700 -0.108 0.000 2.284 8 N HA 0.604 5.343 4.740 -0.002 0.000 0.300 8 N C -1.363 173.959 175.510 -0.314 0.000 1.047 8 N CA -0.377 52.511 53.050 -0.270 0.000 0.821 8 N CB 2.840 41.114 38.487 -0.354 0.000 1.337 8 N HN 0.302 nan 8.380 nan 0.000 0.482 9 V N 3.116 122.802 119.914 -0.379 0.000 2.350 9 V HA 0.363 4.482 4.120 -0.002 0.000 0.285 9 V C -1.035 174.885 176.094 -0.290 0.000 1.014 9 V CA -0.644 61.494 62.300 -0.271 0.000 0.831 9 V CB -0.022 31.676 31.823 -0.209 0.000 1.000 9 V HN 0.491 nan 8.190 nan 0.000 0.433 10 Y N 3.090 123.444 120.300 0.090 0.000 2.323 10 Y HA 0.610 5.158 4.550 -0.002 0.000 0.331 10 Y C 0.294 176.229 175.900 0.057 0.000 1.092 10 Y CA -0.906 57.272 58.100 0.129 0.000 1.150 10 Y CB 1.457 40.055 38.460 0.230 0.000 1.200 10 Y HN 0.849 nan 8.280 nan 0.000 0.472 11 D N 1.789 122.275 120.400 0.143 0.000 2.645 11 D HA 0.704 5.343 4.640 -0.002 0.000 0.228 11 D C -1.286 175.041 176.300 0.045 0.000 1.148 11 D CA -0.639 53.266 54.000 -0.158 0.000 0.860 11 D CB 1.913 42.363 40.800 -0.583 0.000 1.548 11 D HN 0.296 nan 8.370 nan 0.000 0.460 12 F N -1.597 118.239 119.950 -0.191 0.000 2.719 12 F HA 0.521 5.047 4.527 -0.002 0.000 0.309 12 F C -1.205 174.490 175.800 -0.175 0.000 1.138 12 F CA -1.274 56.642 58.000 -0.140 0.000 0.943 12 F CB 1.365 40.311 39.000 -0.090 0.000 1.304 12 F HN 0.436 nan 8.300 nan 0.000 0.445 13 E N 1.845 122.096 120.200 0.086 0.000 2.289 13 E HA 0.531 4.880 4.350 -0.002 0.000 0.278 13 E C -1.293 175.336 176.600 0.048 0.000 1.032 13 E CA -0.717 55.668 56.400 -0.026 0.000 0.854 13 E CB 1.503 31.204 29.700 0.000 0.000 1.046 13 E HN 0.615 nan 8.360 nan 0.000 0.409 14 V N 5.182 125.023 119.914 -0.122 0.000 2.509 14 V HA 0.157 4.275 4.120 -0.002 0.000 0.284 14 V C 0.397 176.471 176.094 -0.032 0.000 1.047 14 V CA -0.641 61.601 62.300 -0.097 0.000 0.952 14 V CB 1.269 32.875 31.823 -0.362 0.000 0.988 14 V HN 0.718 nan 8.190 nan 0.000 0.469 15 K N 2.816 123.223 120.400 0.012 0.000 2.469 15 K HA 0.126 4.445 4.320 -0.002 0.000 0.274 15 K C 1.582 178.187 176.600 0.009 0.000 0.983 15 K CA 0.513 56.807 56.287 0.010 0.000 0.974 15 K CB 0.353 32.862 32.500 0.016 0.000 0.913 15 K HN 0.777 nan 8.250 nan 0.000 0.493 16 K N 2.007 122.412 120.400 0.009 0.000 2.015 16 K HA -0.237 4.082 4.320 -0.002 0.000 0.220 16 K C 1.741 178.355 176.600 0.023 0.000 1.055 16 K CA 2.668 58.963 56.287 0.013 0.000 0.951 16 K CB -1.738 30.769 32.500 0.011 0.000 0.725 16 K HN 0.874 nan 8.250 nan 0.000 0.449 17 D N 0.595 121.010 120.400 0.026 0.000 2.561 17 D HA 0.249 4.888 4.640 -0.002 0.000 0.232 17 D C 0.846 177.173 176.300 0.045 0.000 1.198 17 D CA 0.004 54.024 54.000 0.033 0.000 0.826 17 D CB 0.026 40.842 40.800 0.025 0.000 0.992 17 D HN 0.317 nan 8.370 nan 0.000 0.490 18 K N -0.122 120.313 120.400 0.058 0.000 2.592 18 K HA 0.182 4.501 4.320 -0.002 0.000 0.203 18 K C 0.875 177.560 176.600 0.142 0.000 1.070 18 K CA -0.057 56.281 56.287 0.085 0.000 1.062 18 K CB 0.667 33.214 32.500 0.077 0.000 0.814 18 K HN 0.454 nan 8.250 nan 0.000 0.502 19 E N 0.497 120.781 120.200 0.140 0.000 2.110 19 E HA -0.129 4.220 4.350 -0.002 0.000 0.193 19 E C 1.151 177.884 176.600 0.222 0.000 0.988 19 E CA 1.522 58.059 56.400 0.228 0.000 0.804 19 E CB 0.065 29.869 29.700 0.172 0.000 0.745 19 E HN 0.131 nan 8.360 nan 0.000 0.458 20 T N 0.494 115.128 114.554 0.134 0.000 2.684 20 T HA -0.148 4.201 4.350 -0.002 0.000 0.267 20 T C 2.147 176.905 174.700 0.097 0.000 1.036 20 T CA 1.463 63.619 62.100 0.094 0.000 1.148 20 T CB -0.217 68.690 68.868 0.065 0.000 0.863 20 T HN 0.048 nan 8.240 nan 0.000 0.436 21 S N 0.273 116.043 115.700 0.116 0.000 2.382 21 S HA -0.087 4.382 4.470 -0.002 0.000 0.228 21 S C 1.741 176.445 174.600 0.174 0.000 1.027 21 S CA 0.999 59.269 58.200 0.116 0.000 0.991 21 S CB -0.442 62.818 63.200 0.100 0.000 0.823 21 S HN 0.657 nan 8.310 nan 0.000 0.469 22 Y N 2.468 122.832 120.300 0.107 0.000 2.181 22 Y HA -0.111 4.437 4.550 -0.002 0.000 0.288 22 Y C 1.867 177.864 175.900 0.161 0.000 1.146 22 Y CA 1.510 59.706 58.100 0.160 0.000 1.164 22 Y CB -0.389 38.162 38.460 0.152 0.000 0.982 22 Y HN 0.079 nan 8.280 nan 0.000 0.515 23 K N -0.446 119.818 120.400 -0.226 0.000 2.057 23 K HA -0.120 4.198 4.320 -0.002 0.000 0.206 23 K C 2.527 179.041 176.600 -0.145 0.000 1.050 23 K CA 1.315 57.396 56.287 -0.344 0.000 0.935 23 K CB -0.343 32.060 32.500 -0.163 0.000 0.715 23 K HN 0.196 nan 8.250 nan 0.000 0.439 24 S N 0.463 116.143 115.700 -0.035 0.000 2.356 24 S HA -0.125 4.343 4.470 -0.002 0.000 0.223 24 S C 2.018 176.641 174.600 0.039 0.000 1.032 24 S CA 1.289 59.493 58.200 0.007 0.000 1.005 24 S CB -0.157 63.063 63.200 0.033 0.000 0.867 24 S HN 0.424 nan 8.310 nan 0.000 0.449 25 A N 0.327 123.205 122.820 0.097 0.000 1.929 25 A HA -0.040 4.278 4.320 -0.002 0.000 0.216 25 A C 2.258 179.960 177.584 0.196 0.000 1.176 25 A CA 1.958 54.116 52.037 0.202 0.000 0.628 25 A CB -1.104 18.076 19.000 0.300 0.000 0.816 25 A HN 0.536 nan 8.150 nan 0.000 0.444 26 T N -0.122 114.494 114.554 0.104 0.000 2.857 26 T HA -0.083 4.266 4.350 -0.002 0.000 0.266 26 T C 1.720 176.381 174.700 -0.064 0.000 1.048 26 T CA 1.420 63.494 62.100 -0.043 0.000 1.139 26 T CB -0.168 68.640 68.868 -0.101 0.000 0.874 26 T HN 0.625 nan 8.240 nan 0.000 0.455 27 E N 1.164 121.328 120.200 -0.060 0.000 2.031 27 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 27 E C 2.086 178.667 176.600 -0.033 0.000 0.994 27 E CA 1.313 57.681 56.400 -0.053 0.000 0.800 27 E CB -0.154 29.518 29.700 -0.046 0.000 0.752 27 E HN 0.374 nan 8.360 nan 0.000 0.447 28 D N 0.051 120.454 120.400 0.005 0.000 2.116 28 D HA -0.213 4.426 4.640 -0.002 0.000 0.193 28 D C 1.723 178.039 176.300 0.027 0.000 0.998 28 D CA 1.090 55.104 54.000 0.023 0.000 0.836 28 D CB -0.511 40.325 40.800 0.061 0.000 0.951 28 D HN 0.200 nan 8.370 nan 0.000 0.449 29 Y N 1.441 121.658 120.300 -0.138 0.000 2.128 29 Y HA -0.224 4.325 4.550 -0.002 0.000 0.284 29 Y C 2.179 177.984 175.900 -0.158 0.000 1.154 29 Y CA 1.135 59.110 58.100 -0.208 0.000 1.149 29 Y CB -0.470 37.633 38.460 -0.595 0.000 0.976 29 Y HN -0.155 nan 8.280 nan 0.000 0.505 30 V N 0.956 120.714 119.914 -0.260 0.000 2.358 30 V HA -0.278 3.840 4.120 -0.002 0.000 0.246 30 V C 2.038 177.996 176.094 -0.227 0.000 1.047 30 V CA 2.089 64.200 62.300 -0.315 0.000 1.035 30 V CB -0.690 31.010 31.823 -0.205 0.000 0.658 30 V HN 0.440 nan 8.190 nan 0.000 0.452 31 N N -0.061 118.554 118.700 -0.142 0.000 2.270 31 N HA -0.115 4.624 4.740 -0.002 0.000 0.181 31 N C 1.926 177.383 175.510 -0.088 0.000 1.016 31 N CA 1.239 54.228 53.050 -0.103 0.000 0.870 31 N CB -0.188 38.260 38.487 -0.064 0.000 0.979 31 N HN 0.397 nan 8.380 nan 0.000 0.431 32 K N 0.458 120.810 120.400 -0.081 0.000 2.186 32 K HA 0.108 4.426 4.320 -0.002 0.000 0.202 32 K C 0.992 177.554 176.600 -0.063 0.000 1.052 32 K CA 0.506 56.764 56.287 -0.049 0.000 0.965 32 K CB -0.653 31.842 32.500 -0.008 0.000 0.746 32 K HN 0.237 nan 8.250 nan 0.000 0.457 36 V N 0.642 120.541 119.914 -0.025 0.000 3.371 36 V HA 0.301 4.420 4.120 -0.002 0.000 0.246 36 V C 0.717 176.813 176.094 0.003 0.000 1.303 36 V CA 0.457 62.752 62.300 -0.010 0.000 1.156 36 V CB 1.013 32.832 31.823 -0.006 0.000 0.929 36 V HN 0.257 nan 8.190 nan 0.000 0.459 37 E N 0.809 121.017 120.200 0.014 0.000 2.283 37 E HA 0.378 4.727 4.350 -0.002 0.000 0.271 37 E C -0.626 175.997 176.600 0.037 0.000 1.031 37 E CA -0.514 55.911 56.400 0.042 0.000 0.868 37 E CB 0.813 30.574 29.700 0.102 0.000 1.094 37 E HN 0.199 nan 8.360 nan 0.000 0.401 38 Q N 0.086 119.913 119.800 0.045 0.000 2.230 38 Q HA 0.282 4.621 4.340 -0.002 0.000 0.248 38 Q C 0.752 176.792 176.000 0.068 0.000 0.915 38 Q CA 0.116 55.942 55.803 0.038 0.000 0.900 38 Q CB 1.515 30.269 28.738 0.026 0.000 1.229 38 Q HN 0.935 nan 8.270 nan 0.000 0.439 39 G N 0.708 109.539 108.800 0.052 0.000 2.155 39 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.257 39 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.257 39 G C -0.008 174.964 174.900 0.120 0.000 0.983 39 G CA 0.412 45.557 45.100 0.076 0.000 0.676 39 G HN 0.489 nan 8.290 nan 0.000 0.528 40 V N 1.094 121.044 119.914 0.060 0.000 2.364 40 V HA 0.631 4.750 4.120 -0.002 0.000 0.272 40 V C 1.416 177.420 176.094 -0.150 0.000 1.036 40 V CA -0.286 61.966 62.300 -0.080 0.000 0.880 40 V CB 1.077 32.837 31.823 -0.105 0.000 0.991 40 V HN 0.258 nan 8.190 nan 0.000 0.460 41 L N 6.351 127.449 121.223 -0.208 0.000 2.375 41 L HA 0.524 4.863 4.340 -0.002 0.000 0.215 41 L C 1.047 177.866 176.870 -0.084 0.000 1.108 41 L CA 0.911 55.684 54.840 -0.113 0.000 0.830 41 L CB -0.003 41.999 42.059 -0.094 0.000 0.959 41 L HN 0.861 nan 8.230 nan 0.000 0.457 42 G N -0.242 108.445 108.800 -0.188 0.000 2.402 42 G HA2 0.429 4.388 3.960 -0.002 0.000 0.301 42 G HA3 0.429 4.388 3.960 -0.002 0.000 0.301 42 G C -2.115 172.551 174.900 -0.391 0.000 1.615 42 G CA -0.707 44.237 45.100 -0.259 0.000 0.889 42 G HN -0.173 nan 8.290 nan 0.000 0.647 43 L N 0.262 121.049 121.223 -0.726 0.000 2.401 43 L HA 0.852 5.190 4.340 -0.002 0.000 0.266 43 L C -1.135 175.270 176.870 -0.774 0.000 0.991 43 L CA -0.576 53.967 54.840 -0.496 0.000 0.818 43 L CB 2.073 43.915 42.059 -0.362 0.000 1.321 43 L HN 0.493 nan 8.230 nan 0.000 0.413 44 F N 2.036 121.967 119.950 -0.031 0.000 2.716 44 F HA 0.680 5.206 4.527 -0.002 0.000 0.354 44 F C 0.153 175.957 175.800 0.006 0.000 1.168 44 F CA -0.823 57.182 58.000 0.010 0.000 1.045 44 F CB 1.463 40.487 39.000 0.041 0.000 1.311 44 F HN 0.426 nan 8.300 nan 0.000 0.477 45 A N 2.277 125.187 122.820 0.150 0.000 2.274 45 A HA 0.934 5.253 4.320 -0.002 0.000 0.309 45 A C -0.346 177.332 177.584 0.157 0.000 1.226 45 A CA -0.010 52.112 52.037 0.142 0.000 0.853 45 A CB 0.580 19.626 19.000 0.076 0.000 1.146 45 A HN 0.937 nan 8.150 nan 0.000 0.518 46 A N 1.784 124.717 122.820 0.189 0.000 2.524 46 A HA 0.974 5.293 4.320 -0.002 0.000 0.286 46 A C -0.291 177.432 177.584 0.232 0.000 1.203 46 A CA -0.564 51.580 52.037 0.179 0.000 0.736 46 A CB 1.304 20.401 19.000 0.162 0.000 1.322 46 A HN 0.925 nan 8.150 nan 0.000 0.424 47 T N 0.736 115.407 114.554 0.195 0.000 2.956 47 T HA 0.519 4.868 4.350 -0.002 0.000 0.312 47 T C -1.965 172.831 174.700 0.160 0.000 1.151 47 T CA -0.368 61.857 62.100 0.208 0.000 1.024 47 T CB 1.666 70.666 68.868 0.220 0.000 1.140 47 T HN 0.624 nan 8.240 nan 0.000 0.473 48 D N 1.357 121.866 120.400 0.181 0.000 2.414 48 D HA 0.276 4.915 4.640 -0.002 0.000 0.232 48 D C 0.518 176.869 176.300 0.084 0.000 1.070 48 D CA -0.531 53.556 54.000 0.146 0.000 0.839 48 D CB 1.143 42.098 40.800 0.259 0.000 1.079 48 D HN 0.516 nan 8.370 nan 0.000 0.521 49 E N 2.287 122.526 120.200 0.065 0.000 2.474 49 E HA 0.095 4.444 4.350 -0.002 0.000 0.195 49 E C 0.179 176.803 176.600 0.041 0.000 1.039 49 E CA -0.155 56.273 56.400 0.046 0.000 0.881 49 E CB 0.703 30.434 29.700 0.050 0.000 0.970 49 E HN 0.275 nan 8.360 nan 0.000 0.486 50 R N 0.803 121.333 120.500 0.050 0.000 2.537 50 R HA 0.126 4.465 4.340 -0.002 0.000 0.280 50 R C 0.938 177.261 176.300 0.039 0.000 1.058 50 R CA 0.983 57.110 56.100 0.046 0.000 1.057 50 R CB 0.050 30.383 30.300 0.054 0.000 0.973 50 R HN 0.211 nan 8.270 nan 0.000 0.438 51 D N -0.491 119.928 120.400 0.032 0.000 4.356 51 D HA -0.301 4.338 4.640 -0.002 0.000 0.223 51 D C 0.249 176.560 176.300 0.018 0.000 1.133 51 D CA 2.266 56.282 54.000 0.026 0.000 2.270 51 D CB -1.042 39.776 40.800 0.029 0.000 1.185 51 D HN 0.802 nan 8.370 nan 0.000 0.408 52 K N -0.277 120.131 120.400 0.014 0.000 2.513 52 K HA 0.713 5.032 4.320 -0.002 0.000 0.251 52 K C -0.008 176.581 176.600 -0.018 0.000 0.939 52 K CA 0.427 56.712 56.287 -0.002 0.000 0.793 52 K CB 1.332 33.830 32.500 -0.005 0.000 1.241 52 K HN 1.043 nan 8.250 nan 0.000 0.431 53 T N 3.053 117.585 114.554 -0.037 0.000 2.792 53 T HA 0.231 4.580 4.350 -0.002 0.000 0.286 53 T C 0.124 174.728 174.700 -0.160 0.000 0.970 53 T CA 0.599 62.654 62.100 -0.074 0.000 1.187 53 T CB -0.083 68.733 68.868 -0.087 0.000 0.915 53 T HN 0.582 nan 8.240 nan 0.000 0.529 54 T N 3.173 117.635 114.554 -0.153 0.000 2.792 54 T HA 0.402 4.751 4.350 -0.002 0.000 0.280 54 T C 0.184 174.661 174.700 -0.371 0.000 0.990 54 T CA -0.625 61.307 62.100 -0.281 0.000 0.960 54 T CB 1.502 70.251 68.868 -0.198 0.000 0.939 54 T HN 0.521 nan 8.240 nan 0.000 0.439 55 S N 2.853 118.120 115.700 -0.721 0.000 2.513 55 S HA 0.540 5.009 4.470 -0.002 0.000 0.276 55 S C -1.265 173.048 174.600 -0.479 0.000 1.254 55 S CA -0.433 57.396 58.200 -0.618 0.000 1.053 55 S CB 0.045 62.495 63.200 -1.249 0.000 0.958 55 S HN 0.535 nan 8.310 nan 0.000 0.491 56 Y N 3.462 123.718 120.300 -0.074 0.000 2.409 56 Y HA 0.642 5.191 4.550 -0.002 0.000 0.343 56 Y C 0.040 175.958 175.900 0.030 0.000 0.973 56 Y CA -0.872 57.199 58.100 -0.047 0.000 1.064 56 Y CB 1.726 40.121 38.460 -0.109 0.000 1.207 56 Y HN 0.506 nan 8.280 nan 0.000 0.452 57 I N 3.813 124.518 120.570 0.225 0.000 2.529 57 I HA 0.302 4.471 4.170 -0.002 0.000 0.284 57 I C -1.280 174.940 176.117 0.171 0.000 1.088 57 I CA -0.850 60.591 61.300 0.235 0.000 1.062 57 I CB 1.672 39.891 38.000 0.365 0.000 1.218 57 I HN 0.218 nan 8.210 nan 0.000 0.442 58 V N 5.919 125.834 119.914 0.003 0.000 2.432 58 V HA 0.343 4.462 4.120 -0.002 0.000 0.275 58 V C 0.056 176.260 176.094 0.183 0.000 1.043 58 V CA -0.321 61.922 62.300 -0.095 0.000 0.925 58 V CB 1.394 32.837 31.823 -0.633 0.000 0.985 58 V HN 0.678 nan 8.190 nan 0.000 0.466 59 E N 4.527 124.838 120.200 0.184 0.000 2.224 59 E HA 0.616 4.964 4.350 -0.002 0.000 0.265 59 E C -1.067 175.542 176.600 0.015 0.000 0.878 59 E CA -0.561 55.929 56.400 0.151 0.000 0.759 59 E CB 3.129 33.097 29.700 0.446 0.000 1.164 59 E HN 0.604 nan 8.360 nan 0.000 0.414 60 I N 3.176 123.592 120.570 -0.256 0.000 2.499 60 I HA 0.410 4.578 4.170 -0.002 0.000 0.288 60 I C -1.744 174.058 176.117 -0.525 0.000 1.048 60 I CA -0.633 60.511 61.300 -0.261 0.000 1.062 60 I CB 0.931 38.803 38.000 -0.213 0.000 1.238 60 I HN 0.519 nan 8.210 nan 0.000 0.426 61 Y N 5.204 125.473 120.300 -0.052 0.000 2.570 61 Y HA 0.378 4.927 4.550 -0.002 0.000 0.345 61 Y C 0.873 176.731 175.900 -0.069 0.000 1.014 61 Y CA -0.806 57.278 58.100 -0.027 0.000 1.063 61 Y CB 0.999 39.499 38.460 0.067 0.000 1.272 61 Y HN 0.473 nan 8.280 nan 0.000 0.477 62 N N 0.640 119.407 118.700 0.112 0.000 2.270 62 N HA -0.088 4.650 4.740 -0.002 0.000 0.181 62 N C -0.707 174.797 175.510 -0.010 0.000 1.016 62 N CA 1.464 54.517 53.050 0.005 0.000 0.870 62 N CB -0.055 38.433 38.487 0.001 0.000 0.979 62 N HN 0.923 nan 8.380 nan 0.000 0.431 63 D N -2.885 117.537 120.400 0.036 0.000 2.692 63 D HA -0.017 4.621 4.640 -0.002 0.000 0.290 63 D C 0.650 176.979 176.300 0.048 0.000 1.281 63 D CA -0.685 53.310 54.000 -0.009 0.000 0.804 63 D CB -0.328 40.401 40.800 -0.118 0.000 1.331 63 D HN 0.016 nan 8.370 nan 0.000 0.432 64 Y N -0.374 119.964 120.300 0.064 0.000 2.421 64 Y HA 0.063 4.612 4.550 -0.002 0.000 0.292 64 Y C 1.701 177.675 175.900 0.124 0.000 1.136 64 Y CA 0.672 58.835 58.100 0.104 0.000 1.255 64 Y CB -0.471 38.034 38.460 0.074 0.000 0.991 64 Y HN 0.308 nan 8.280 nan 0.000 0.552 65 L N 1.501 122.596 121.223 -0.212 0.000 2.109 65 L HA 0.151 4.490 4.340 -0.002 0.000 0.207 65 L C 2.445 179.312 176.870 -0.005 0.000 1.086 65 L CA 1.676 56.464 54.840 -0.087 0.000 0.760 65 L CB -1.261 40.677 42.059 -0.202 0.000 0.910 65 L HN 0.277 nan 8.230 nan 0.000 0.437 66 A N -0.848 121.975 122.820 0.004 0.000 1.933 66 A HA -0.242 4.077 4.320 -0.002 0.000 0.218 66 A C 2.252 179.835 177.584 -0.001 0.000 1.175 66 A CA 1.778 53.844 52.037 0.049 0.000 0.628 66 A CB -1.128 17.942 19.000 0.117 0.000 0.814 66 A HN 0.548 nan 8.150 nan 0.000 0.444 67 F N 1.420 121.243 119.950 -0.211 0.000 2.113 67 F HA -0.145 4.381 4.527 -0.002 0.000 0.297 67 F C 2.737 178.442 175.800 -0.158 0.000 1.103 67 F CA 1.939 59.661 58.000 -0.463 0.000 1.248 67 F CB -0.460 38.325 39.000 -0.358 0.000 0.999 67 F HN 0.280 nan 8.300 nan 0.000 0.475 68 S N 0.279 115.912 115.700 -0.110 0.000 2.399 68 S HA -0.202 4.267 4.470 -0.002 0.000 0.231 68 S C 1.932 176.427 174.600 -0.175 0.000 1.022 68 S CA 1.490 59.595 58.200 -0.158 0.000 0.983 68 S CB -0.717 62.520 63.200 0.063 0.000 0.803 68 S HN 0.511 nan 8.310 nan 0.000 0.480 69 N N 0.897 119.535 118.700 -0.103 0.000 2.188 69 N HA -0.098 4.641 4.740 -0.002 0.000 0.184 69 N C 1.600 177.054 175.510 -0.094 0.000 1.018 69 N CA 1.514 54.520 53.050 -0.073 0.000 0.858 69 N CB -0.801 37.672 38.487 -0.022 0.000 0.989 69 N HN 0.788 nan 8.380 nan 0.000 0.426 70 H N 0.736 119.672 119.070 -0.224 0.000 2.353 70 H HA -0.075 4.479 4.556 -0.002 0.000 0.300 70 H C 1.989 177.191 175.328 -0.210 0.000 1.090 70 H CA 2.476 58.410 56.048 -0.190 0.000 1.327 70 H CB -0.388 29.237 29.762 -0.228 0.000 1.383 70 H HN 0.227 nan 8.280 nan 0.000 0.508 71 T N -2.044 112.241 114.554 -0.448 0.000 3.007 71 T HA -0.053 4.296 4.350 -0.002 0.000 0.270 71 T C 1.596 176.135 174.700 -0.269 0.000 1.107 71 T CA 1.200 63.052 62.100 -0.413 0.000 1.118 71 T CB -0.087 68.523 68.868 -0.431 0.000 0.889 71 T HN 0.410 nan 8.240 nan 0.000 0.506 72 K N 0.202 120.473 120.400 -0.215 0.000 2.354 72 K HA 0.237 4.556 4.320 -0.002 0.000 0.194 72 K C 0.895 177.425 176.600 -0.116 0.000 1.045 72 K CA -0.365 55.840 56.287 -0.136 0.000 1.026 72 K CB 0.153 32.594 32.500 -0.097 0.000 0.866 72 K HN 0.213 nan 8.250 nan 0.000 0.530 73 N N 1.085 119.702 118.700 -0.138 0.000 2.347 73 N HA -0.044 4.694 4.740 -0.002 0.000 0.253 73 N C 0.892 176.354 175.510 -0.081 0.000 1.274 73 N CA 0.279 53.275 53.050 -0.090 0.000 0.941 73 N CB 1.242 39.690 38.487 -0.064 0.000 1.200 73 N HN -0.124 nan 8.380 nan 0.000 0.514 74 Q N 1.125 120.901 119.800 -0.040 0.000 2.084 74 Q HA 0.022 4.361 4.340 -0.002 0.000 0.202 74 Q C 1.640 177.647 176.000 0.012 0.000 0.978 74 Q CA 2.135 57.928 55.803 -0.016 0.000 0.844 74 Q CB -0.599 28.137 28.738 -0.004 0.000 0.898 74 Q HN 0.690 nan 8.270 nan 0.000 0.426 75 A N -0.512 122.325 122.820 0.028 0.000 1.873 75 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 75 A C 2.314 180.036 177.584 0.229 0.000 1.193 75 A CA 2.213 54.322 52.037 0.119 0.000 0.629 75 A CB -1.348 17.704 19.000 0.088 0.000 0.826 75 A HN 0.449 nan 8.150 nan 0.000 0.447 76 S N -0.988 114.775 115.700 0.105 0.000 2.383 76 S HA -0.167 4.301 4.470 -0.002 0.000 0.227 76 S C 2.079 176.677 174.600 -0.005 0.000 1.026 76 S CA 1.839 60.083 58.200 0.073 0.000 0.981 76 S CB -0.306 62.735 63.200 -0.266 0.000 0.818 76 S HN 0.560 nan 8.310 nan 0.000 0.472 77 K N 0.241 120.617 120.400 -0.039 0.000 2.097 77 K HA -0.108 4.211 4.320 -0.002 0.000 0.206 77 K C 1.494 178.079 176.600 -0.024 0.000 1.049 77 K CA 1.728 57.986 56.287 -0.048 0.000 0.933 77 K CB -0.105 32.366 32.500 -0.049 0.000 0.717 77 K HN 0.331 nan 8.250 nan 0.000 0.442 78 D N -0.391 120.024 120.400 0.026 0.000 2.123 78 D HA -0.129 4.509 4.640 -0.002 0.000 0.200 78 D C 1.530 177.866 176.300 0.059 0.000 0.976 78 D CA 0.735 54.760 54.000 0.043 0.000 0.831 78 D CB -0.163 40.682 40.800 0.075 0.000 0.974 78 D HN 0.096 nan 8.370 nan 0.000 0.469 79 F N 1.964 121.850 119.950 -0.107 0.000 2.113 79 F HA -0.137 4.389 4.527 -0.002 0.000 0.297 79 F C 2.465 178.122 175.800 -0.238 0.000 1.103 79 F CA 2.188 60.058 58.000 -0.217 0.000 1.248 79 F CB -0.548 38.135 39.000 -0.528 0.000 0.999 79 F HN -0.076 nan 8.300 nan 0.000 0.475 80 K N 0.512 120.755 120.400 -0.261 0.000 2.211 80 K HA 0.046 4.365 4.320 -0.002 0.000 0.204 80 K C 2.136 178.567 176.600 -0.281 0.000 1.047 80 K CA 1.414 57.502 56.287 -0.331 0.000 0.935 80 K CB -1.834 30.545 32.500 -0.202 0.000 0.728 80 K HN 0.507 nan 8.250 nan 0.000 0.452 81 A N 0.064 122.769 122.820 -0.192 0.000 2.119 81 A HA 0.209 4.528 4.320 -0.002 0.000 0.217 81 A C 2.324 179.808 177.584 -0.166 0.000 1.153 81 A CA 1.491 53.440 52.037 -0.146 0.000 0.692 81 A CB 0.036 18.985 19.000 -0.086 0.000 0.799 81 A HN 0.308 nan 8.150 nan 0.000 0.458 82 V N -0.547 119.230 119.914 -0.229 0.000 3.263 82 V HA -0.020 4.099 4.120 -0.002 0.000 0.248 82 V C 2.177 178.086 176.094 -0.309 0.000 1.145 82 V CA 0.568 62.742 62.300 -0.209 0.000 1.107 82 V CB -0.333 31.415 31.823 -0.126 0.000 0.797 82 V HN 0.531 nan 8.190 nan 0.000 0.467 83 I N 1.075 121.333 120.570 -0.520 0.000 2.113 83 I HA -0.254 3.915 4.170 -0.002 0.000 0.242 83 I C -0.228 175.651 176.117 -0.397 0.000 1.057 83 I CA 2.181 63.117 61.300 -0.607 0.000 1.314 83 I CB -1.428 36.113 38.000 -0.766 0.000 1.022 83 I HN 0.355 nan 8.210 nan 0.000 0.408 84 P HA -0.199 nan 4.420 nan 0.000 0.219 84 P C 1.124 178.339 177.300 -0.142 0.000 1.146 84 P CA 1.342 64.321 63.100 -0.202 0.000 0.808 84 P CB -0.190 31.414 31.700 -0.159 0.000 0.779 85 Q N -0.294 119.431 119.800 -0.125 0.000 2.425 85 Q HA 0.054 4.392 4.340 -0.002 0.000 0.204 85 Q C 1.611 177.583 176.000 -0.046 0.000 0.933 85 Q CA 0.634 56.393 55.803 -0.072 0.000 0.939 85 Q CB -0.468 28.238 28.738 -0.054 0.000 1.044 85 Q HN 0.376 nan 8.270 nan 0.000 0.513 86 I N -3.799 116.733 120.570 -0.063 0.000 4.227 86 I HA 0.523 4.692 4.170 -0.002 0.000 0.334 86 I C 0.437 176.569 176.117 0.026 0.000 1.341 86 I CA -0.615 60.694 61.300 0.014 0.000 1.123 86 I CB 0.819 38.879 38.000 0.100 0.000 1.097 86 I HN 0.006 nan 8.210 nan 0.000 0.399 87 A N 1.435 124.206 122.820 -0.081 0.000 2.292 87 A HA 0.471 4.789 4.320 -0.002 0.000 0.319 87 A C 0.683 178.249 177.584 -0.030 0.000 1.206 87 A CA -0.336 51.666 52.037 -0.059 0.000 0.835 87 A CB 1.421 20.202 19.000 -0.365 0.000 1.164 87 A HN 0.286 nan 8.150 nan 0.000 0.505 88 E N 2.272 122.487 120.200 0.024 0.000 2.060 88 E HA 0.316 4.665 4.350 -0.002 0.000 0.189 88 E C 0.935 177.533 176.600 -0.004 0.000 0.974 88 E CA 1.808 58.210 56.400 0.004 0.000 0.808 88 E CB 0.090 29.796 29.700 0.010 0.000 0.768 88 E HN 0.966 nan 8.360 nan 0.000 0.453 89 G N -2.461 106.349 108.800 0.016 0.000 2.500 89 G HA2 0.303 4.261 3.960 -0.002 0.000 0.299 89 G HA3 0.303 4.261 3.960 -0.002 0.000 0.299 89 G C -0.533 174.387 174.900 0.032 0.000 1.242 89 G CA 0.023 45.127 45.100 0.006 0.000 0.859 89 G HN 0.100 nan 8.290 nan 0.000 0.481 90 N N -1.119 117.595 118.700 0.023 0.000 3.788 90 N HA -0.234 4.505 4.740 -0.002 0.000 0.214 90 N C 1.083 176.620 175.510 0.044 0.000 0.294 90 N CA 1.982 55.053 53.050 0.035 0.000 2.466 90 N CB -0.952 37.559 38.487 0.040 0.000 1.407 90 N HN 1.740 nan 8.380 nan 0.000 0.362 91 L N -0.365 120.909 121.223 0.084 0.000 3.548 91 L HA -0.224 4.114 4.340 -0.002 0.000 0.443 91 L C -0.926 176.009 176.870 0.109 0.000 1.286 91 L CA 0.094 54.986 54.840 0.087 0.000 0.863 91 L CB -0.930 41.119 42.059 -0.017 0.000 1.734 91 L HN 0.489 nan 8.230 nan 0.000 0.873 92 N N 0.700 119.471 118.700 0.118 0.000 2.408 92 N HA 0.663 5.402 4.740 -0.002 0.000 0.260 92 N C 0.007 175.601 175.510 0.141 0.000 1.242 92 N CA 0.349 53.461 53.050 0.103 0.000 0.959 92 N CB 1.466 39.996 38.487 0.071 0.000 1.201 92 N HN 0.421 nan 8.380 nan 0.000 0.511 93 S N -2.068 113.683 115.700 0.084 0.000 2.616 93 S HA 0.647 5.116 4.470 -0.002 0.000 0.276 93 S C -1.297 173.267 174.600 -0.060 0.000 1.159 93 S CA -1.124 57.072 58.200 -0.008 0.000 1.000 93 S CB 0.523 63.766 63.200 0.072 0.000 1.117 93 S HN 0.685 nan 8.310 nan 0.000 0.464 94 A N 2.955 125.717 122.820 -0.097 0.000 2.290 94 A HA 0.702 5.021 4.320 -0.002 0.000 0.310 94 A C 0.086 177.597 177.584 -0.122 0.000 1.202 94 A CA -0.590 51.416 52.037 -0.051 0.000 0.837 94 A CB 0.404 19.429 19.000 0.041 0.000 1.139 94 A HN 0.837 nan 8.150 nan 0.000 0.509 95 E N 1.876 122.021 120.200 -0.092 0.000 2.175 95 E HA 0.515 4.864 4.350 -0.002 0.000 0.278 95 E C -1.111 175.446 176.600 -0.072 0.000 0.969 95 E CA -0.190 56.142 56.400 -0.114 0.000 0.796 95 E CB 1.704 31.341 29.700 -0.104 0.000 1.104 95 E HN 0.603 nan 8.360 nan 0.000 0.395 96 I N 2.119 122.646 120.570 -0.073 0.000 2.465 96 I HA 0.187 4.356 4.170 -0.002 0.000 0.291 96 I C -0.497 175.589 176.117 -0.051 0.000 1.014 96 I CA -0.992 60.282 61.300 -0.044 0.000 1.093 96 I CB 1.784 39.782 38.000 -0.004 0.000 1.267 96 I HN 0.275 nan 8.210 nan 0.000 0.431 97 D N 5.823 126.193 120.400 -0.049 0.000 2.338 97 D HA 0.154 4.792 4.640 -0.002 0.000 0.255 97 D C -0.152 176.143 176.300 -0.009 0.000 1.237 97 D CA 0.050 54.029 54.000 -0.035 0.000 0.883 97 D CB 1.385 42.158 40.800 -0.044 0.000 1.087 97 D HN 0.053 nan 8.370 nan 0.000 0.485 98 V N 4.144 124.070 119.914 0.021 0.000 2.572 98 V HA -0.025 4.094 4.120 -0.002 0.000 0.291 98 V C 1.376 177.596 176.094 0.210 0.000 1.039 98 V CA 0.012 62.365 62.300 0.087 0.000 1.055 98 V CB 1.409 33.233 31.823 0.001 0.000 0.969 98 V HN 0.452 nan 8.190 nan 0.000 0.482 99 Q N 3.603 123.516 119.800 0.188 0.000 2.387 99 Q HA 0.398 4.737 4.340 -0.002 0.000 0.208 99 Q C 0.119 176.207 176.000 0.146 0.000 0.935 99 Q CA 0.989 56.898 55.803 0.176 0.000 0.891 99 Q CB 0.933 29.821 28.738 0.250 0.000 1.007 99 Q HN 0.676 nan 8.270 nan 0.000 0.548 100 I N 0.269 120.945 120.570 0.177 0.000 2.569 100 I HA 0.535 4.704 4.170 -0.002 0.000 0.290 100 I C -1.196 175.019 176.117 0.163 0.000 1.088 100 I CA -0.960 60.415 61.300 0.125 0.000 1.047 100 I CB 2.284 40.328 38.000 0.073 0.000 1.237 100 I HN -0.124 nan 8.210 nan 0.000 0.421 101 A N 6.172 129.085 122.820 0.154 0.000 2.411 101 A HA 0.773 5.091 4.320 -0.002 0.000 0.285 101 A C -0.982 176.636 177.584 0.057 0.000 1.129 101 A CA -0.611 51.509 52.037 0.137 0.000 0.736 101 A CB 1.013 19.957 19.000 -0.092 0.000 1.186 101 A HN 0.712 nan 8.150 nan 0.000 0.445 102 K N 2.104 122.489 120.400 -0.025 0.000 2.482 102 K HA 0.608 4.926 4.320 -0.002 0.000 0.251 102 K C -1.796 174.603 176.600 -0.334 0.000 0.936 102 K CA -0.681 55.353 56.287 -0.422 0.000 0.791 102 K CB 2.578 34.405 32.500 -1.122 0.000 1.213 102 K HN 0.874 nan 8.250 nan 0.000 0.428 103 D N 0.171 120.540 120.400 -0.051 0.000 2.615 103 D HA 0.498 5.137 4.640 -0.002 0.000 0.267 103 D C -1.023 175.469 176.300 0.320 0.000 1.236 103 D CA -0.778 53.365 54.000 0.239 0.000 0.839 103 D CB 0.835 41.766 40.800 0.218 0.000 1.380 103 D HN 0.397 nan 8.370 nan 0.000 0.433 104 K N -0.023 120.535 120.400 0.263 0.000 2.258 104 K HA 0.617 4.936 4.320 -0.002 0.000 0.236 104 K C -0.088 176.584 176.600 0.121 0.000 1.008 104 K CA -1.035 55.348 56.287 0.161 0.000 0.869 104 K CB 0.866 33.415 32.500 0.082 0.000 1.171 104 K HN 0.536 nan 8.250 nan 0.000 0.447 105 K N 1.484 121.932 120.400 0.082 0.000 2.339 105 K HA 0.294 4.613 4.320 -0.002 0.000 0.286 105 K C -0.776 175.857 176.600 0.054 0.000 1.050 105 K CA -0.122 56.203 56.287 0.064 0.000 0.956 105 K CB -0.006 32.517 32.500 0.038 0.000 0.990 105 K HN 0.572 nan 8.250 nan 0.000 0.475 106 I N 4.286 124.892 120.570 0.061 0.000 2.321 106 I HA 0.097 4.265 4.170 -0.002 0.000 0.291 106 I C 0.309 176.442 176.117 0.027 0.000 0.998 106 I CA -0.419 60.914 61.300 0.054 0.000 1.227 106 I CB 1.274 39.333 38.000 0.097 0.000 1.368 106 I HN 0.269 nan 8.210 nan 0.000 0.466 107 E N 7.346 127.559 120.200 0.022 0.000 2.103 107 E HA 0.116 4.465 4.350 -0.002 0.000 0.254 107 E C -0.334 176.277 176.600 0.019 0.000 0.940 107 E CA -0.459 55.948 56.400 0.012 0.000 0.771 107 E CB 1.069 30.774 29.700 0.008 0.000 1.153 107 E HN 0.561 nan 8.360 nan 0.000 0.428 108 Q N 2.907 122.719 119.800 0.020 0.000 2.395 108 Q HA 0.070 4.409 4.340 -0.002 0.000 0.271 108 Q C -0.379 175.636 176.000 0.026 0.000 1.026 108 Q CA 0.189 56.010 55.803 0.031 0.000 0.900 108 Q CB 0.493 29.250 28.738 0.031 0.000 1.266 108 Q HN 0.346 nan 8.270 nan 0.000 0.430 109 N N 0.941 119.661 118.700 0.034 0.000 3.316 109 N HA 0.199 4.938 4.740 -0.002 0.000 0.300 109 N C -0.647 174.887 175.510 0.040 0.000 1.567 109 N CA -0.579 52.490 53.050 0.031 0.000 0.821 109 N CB 0.300 38.803 38.487 0.028 0.000 1.748 109 N HN 0.453 nan 8.380 nan 0.000 0.603 110 D N -0.717 119.706 120.400 0.037 0.000 2.218 110 D HA -0.084 4.555 4.640 -0.002 0.000 0.204 110 D C 0.337 176.674 176.300 0.062 0.000 0.976 110 D CA 1.252 55.279 54.000 0.044 0.000 0.853 110 D CB -0.253 40.569 40.800 0.036 0.000 0.939 110 D HN 0.451 nan 8.370 nan 0.000 0.481 111 N N -0.173 118.564 118.700 0.061 0.000 2.412 111 N HA -0.026 4.713 4.740 -0.002 0.000 0.184 111 N C -0.185 175.397 175.510 0.120 0.000 1.101 111 N CA 0.240 53.337 53.050 0.079 0.000 0.881 111 N CB 0.066 38.584 38.487 0.053 0.000 0.969 111 N HN 0.006 nan 8.380 nan 0.000 0.459 112 T N 0.941 115.559 114.554 0.108 0.000 2.871 112 T HA 0.008 4.357 4.350 -0.002 0.000 0.296 112 T C -0.386 174.423 174.700 0.182 0.000 0.998 112 T CA 0.284 62.459 62.100 0.125 0.000 1.162 112 T CB 0.030 68.949 68.868 0.085 0.000 0.947 112 T HN 0.037 nan 8.240 nan 0.000 0.536 113 F N 2.730 122.691 119.950 0.019 0.000 2.507 113 F HA 0.597 5.123 4.527 -0.002 0.000 0.328 113 F C -0.317 175.455 175.800 -0.046 0.000 1.136 113 F CA -0.933 57.057 58.000 -0.017 0.000 0.930 113 F CB 0.836 39.819 39.000 -0.029 0.000 1.166 113 F HN 0.663 nan 8.300 nan 0.000 0.436 114 A N 5.235 127.745 122.820 -0.516 0.000 2.337 114 A HA 0.870 5.189 4.320 -0.002 0.000 0.329 114 A C -1.677 175.552 177.584 -0.591 0.000 1.146 114 A CA -0.638 51.130 52.037 -0.449 0.000 0.800 114 A CB 1.466 20.330 19.000 -0.227 0.000 1.220 114 A HN 0.585 nan 8.150 nan 0.000 0.472 115 V N 1.578 121.248 119.914 -0.408 0.000 2.709 115 V HA 0.457 4.576 4.120 -0.002 0.000 0.308 115 V C -1.480 174.621 176.094 0.012 0.000 1.062 115 V CA -0.486 61.666 62.300 -0.246 0.000 0.901 115 V CB 1.781 33.478 31.823 -0.210 0.000 1.003 115 V HN 0.832 nan 8.190 nan 0.000 0.425 116 Y N 2.292 122.550 120.300 -0.070 0.000 2.326 116 Y HA 0.696 5.245 4.550 -0.002 0.000 0.329 116 Y C -0.126 175.797 175.900 0.037 0.000 0.973 116 Y CA -0.344 57.774 58.100 0.030 0.000 1.162 116 Y CB 1.967 40.381 38.460 -0.077 0.000 1.147 116 Y HN 0.688 nan 8.280 nan 0.000 0.456 117 T N 5.836 120.189 114.554 -0.335 0.000 2.829 117 T HA 0.645 4.994 4.350 -0.002 0.000 0.280 117 T C -1.178 173.297 174.700 -0.376 0.000 0.999 117 T CA -0.619 61.343 62.100 -0.229 0.000 0.983 117 T CB 1.476 70.365 68.868 0.035 0.000 0.968 117 T HN 0.359 nan 8.240 nan 0.000 0.446 118 V N 4.280 124.064 119.914 -0.217 0.000 2.540 118 V HA 0.580 4.699 4.120 -0.002 0.000 0.302 118 V C -0.562 175.551 176.094 0.031 0.000 1.035 118 V CA -0.805 61.436 62.300 -0.098 0.000 0.873 118 V CB 1.585 33.367 31.823 -0.068 0.000 0.992 118 V HN 0.776 nan 8.190 nan 0.000 0.428 119 I N 3.308 123.942 120.570 0.106 0.000 2.447 119 I HA 0.422 4.590 4.170 -0.002 0.000 0.287 119 I C -1.061 175.103 176.117 0.079 0.000 1.023 119 I CA -0.563 60.794 61.300 0.096 0.000 1.083 119 I CB 2.092 40.178 38.000 0.143 0.000 1.245 119 I HN 0.464 nan 8.210 nan 0.000 0.434 120 D N 7.279 127.689 120.400 0.016 0.000 2.411 120 D HA 0.365 5.004 4.640 -0.002 0.000 0.225 120 D C 0.334 176.591 176.300 -0.070 0.000 1.156 120 D CA 0.079 54.078 54.000 -0.002 0.000 0.874 120 D CB 1.816 42.612 40.800 -0.006 0.000 1.034 120 D HN 0.431 nan 8.370 nan 0.000 0.502 121 V N 2.074 121.927 119.914 -0.101 0.000 2.732 121 V HA 0.175 4.294 4.120 -0.002 0.000 0.297 121 V C 0.814 176.853 176.094 -0.092 0.000 1.060 121 V CA -0.536 61.628 62.300 -0.227 0.000 1.038 121 V CB 0.542 32.107 31.823 -0.431 0.000 1.003 121 V HN 0.243 nan 8.190 nan 0.000 0.481 122 K N 5.148 125.498 120.400 -0.083 0.000 2.412 122 K HA 0.260 4.578 4.320 -0.002 0.000 0.281 122 K C -1.669 174.933 176.600 0.005 0.000 1.027 122 K CA -0.998 55.270 56.287 -0.032 0.000 0.989 122 K CB 0.971 33.457 32.500 -0.023 0.000 0.935 122 K HN 0.651 nan 8.250 nan 0.000 0.475 123 P HA -0.213 nan 4.420 nan 0.000 0.216 123 P C 0.336 177.682 177.300 0.075 0.000 1.150 123 P CA 1.331 64.459 63.100 0.048 0.000 0.843 123 P CB 0.266 31.972 31.700 0.010 0.000 0.787 124 E N -0.510 119.719 120.200 0.048 0.000 2.130 124 E HA -0.191 4.158 4.350 -0.002 0.000 0.196 124 E C 1.139 177.781 176.600 0.069 0.000 0.998 124 E CA 1.504 57.935 56.400 0.052 0.000 0.806 124 E CB -0.929 28.790 29.700 0.032 0.000 0.738 124 E HN 0.467 nan 8.360 nan 0.000 0.459 125 N N -0.293 118.449 118.700 0.069 0.000 2.230 125 N HA 0.022 4.761 4.740 -0.002 0.000 0.202 125 N C 0.555 176.154 175.510 0.149 0.000 1.119 125 N CA 0.106 53.211 53.050 0.091 0.000 0.851 125 N CB 0.422 38.948 38.487 0.066 0.000 0.990 125 N HN 0.079 nan 8.380 nan 0.000 0.497 126 D N 1.586 122.090 120.400 0.174 0.000 2.097 126 D HA -0.195 4.444 4.640 -0.002 0.000 0.195 126 D C 2.367 178.856 176.300 0.314 0.000 0.989 126 D CA 1.884 56.055 54.000 0.285 0.000 0.827 126 D CB 0.144 41.154 40.800 0.349 0.000 0.966 126 D HN 0.234 nan 8.370 nan 0.000 0.456 127 K N 0.890 121.424 120.400 0.224 0.000 1.987 127 K HA -0.244 4.075 4.320 -0.002 0.000 0.216 127 K C 2.152 178.846 176.600 0.156 0.000 1.051 127 K CA 2.032 58.423 56.287 0.174 0.000 0.942 127 K CB -1.423 31.145 32.500 0.114 0.000 0.722 127 K HN 0.502 nan 8.250 nan 0.000 0.444 128 E N -1.200 119.080 120.200 0.133 0.000 2.085 128 E HA -0.165 4.184 4.350 -0.002 0.000 0.194 128 E C 1.986 178.643 176.600 0.094 0.000 0.994 128 E CA 1.418 57.876 56.400 0.095 0.000 0.801 128 E CB -0.238 29.510 29.700 0.081 0.000 0.743 128 E HN 0.591 nan 8.360 nan 0.000 0.453 129 F N 0.975 120.918 119.950 -0.011 0.000 2.171 129 F HA -0.110 4.416 4.527 -0.002 0.000 0.300 129 F C 2.044 177.722 175.800 -0.203 0.000 1.090 129 F CA 1.452 59.398 58.000 -0.090 0.000 1.293 129 F CB -0.461 38.479 39.000 -0.100 0.000 1.013 129 F HN 0.096 nan 8.300 nan 0.000 0.486 130 A N 0.401 123.279 122.820 0.097 0.000 1.873 130 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 130 A C 2.151 179.648 177.584 -0.145 0.000 1.193 130 A CA 1.969 53.983 52.037 -0.039 0.000 0.629 130 A CB -0.872 18.376 19.000 0.414 0.000 0.826 130 A HN 0.442 nan 8.150 nan 0.000 0.447 131 E N -0.126 120.042 120.200 -0.054 0.000 2.110 131 E HA -0.145 4.204 4.350 -0.002 0.000 0.193 131 E C 1.995 178.505 176.600 -0.150 0.000 0.988 131 E CA 1.051 57.412 56.400 -0.065 0.000 0.804 131 E CB -0.429 29.258 29.700 -0.022 0.000 0.745 131 E HN 0.759 nan 8.360 nan 0.000 0.458 132 I N 0.747 121.177 120.570 -0.234 0.000 2.163 132 I HA -0.220 3.948 4.170 -0.002 0.000 0.240 132 I C 2.641 178.528 176.117 -0.384 0.000 1.081 132 I CA 0.814 61.951 61.300 -0.272 0.000 1.353 132 I CB -0.185 37.652 38.000 -0.273 0.000 1.054 132 I HN 0.035 nan 8.210 nan 0.000 0.407 133 I N 0.884 121.062 120.570 -0.653 0.000 2.315 133 I HA -0.296 3.873 4.170 -0.002 0.000 0.248 133 I C 2.484 178.400 176.117 -0.334 0.000 1.117 133 I CA 1.514 62.439 61.300 -0.625 0.000 1.404 133 I CB -0.095 37.391 38.000 -0.857 0.000 1.071 133 I HN 0.154 nan 8.210 nan 0.000 0.419 134 K N 0.494 120.745 120.400 -0.248 0.000 2.044 134 K HA -0.233 4.085 4.320 -0.002 0.000 0.210 134 K C 1.911 178.462 176.600 -0.081 0.000 1.049 134 K CA 1.934 58.168 56.287 -0.088 0.000 0.927 134 K CB -0.286 32.199 32.500 -0.026 0.000 0.713 134 K HN 0.317 nan 8.250 nan 0.000 0.443 135 N N 0.791 119.428 118.700 -0.106 0.000 2.084 135 N HA -0.116 4.623 4.740 -0.002 0.000 0.190 135 N C 1.680 177.148 175.510 -0.071 0.000 1.030 135 N CA 0.966 53.969 53.050 -0.078 0.000 0.849 135 N CB -0.178 38.264 38.487 -0.075 0.000 1.012 135 N HN 0.061 nan 8.380 nan 0.000 0.423 136 I N 0.597 121.100 120.570 -0.112 0.000 2.208 136 I HA -0.182 3.987 4.170 -0.002 0.000 0.245 136 I C 2.060 178.201 176.117 0.041 0.000 1.097 136 I CA 0.820 62.091 61.300 -0.049 0.000 1.363 136 I CB -1.061 36.754 38.000 -0.307 0.000 1.051 136 I HN -0.065 nan 8.210 nan 0.000 0.413 137 V N 0.633 120.540 119.914 -0.012 0.000 2.407 137 V HA -0.232 3.886 4.120 -0.002 0.000 0.248 137 V C 2.402 178.534 176.094 0.063 0.000 1.055 137 V CA 1.522 63.853 62.300 0.052 0.000 1.049 137 V CB -0.649 31.202 31.823 0.047 0.000 0.662 137 V HN 0.424 nan 8.190 nan 0.000 0.455 138 E N 0.012 120.228 120.200 0.028 0.000 2.072 138 E HA -0.168 4.181 4.350 -0.002 0.000 0.191 138 E C 2.318 178.943 176.600 0.042 0.000 0.985 138 E CA 1.737 58.161 56.400 0.040 0.000 0.801 138 E CB -0.262 29.440 29.700 0.004 0.000 0.750 138 E HN 0.598 nan 8.360 nan 0.000 0.452 139 T N 0.582 115.120 114.554 -0.028 0.000 2.720 139 T HA -0.154 4.195 4.350 -0.002 0.000 0.268 139 T C 2.012 176.660 174.700 -0.088 0.000 1.037 139 T CA 1.704 63.719 62.100 -0.141 0.000 1.144 139 T CB -0.476 68.180 68.868 -0.353 0.000 0.864 139 T HN 0.170 nan 8.240 nan 0.000 0.444 140 T N 1.709 116.300 114.554 0.062 0.000 2.720 140 T HA -0.083 4.266 4.350 -0.002 0.000 0.268 140 T C 1.529 176.256 174.700 0.046 0.000 1.037 140 T CA 1.063 63.234 62.100 0.118 0.000 1.144 140 T CB -0.542 68.383 68.868 0.094 0.000 0.864 140 T HN 0.339 nan 8.240 nan 0.000 0.444 141 F N 2.664 122.569 119.950 -0.074 0.000 2.216 141 F HA -0.054 4.472 4.527 -0.002 0.000 0.300 141 F C 1.743 177.502 175.800 -0.068 0.000 1.085 141 F CA 0.844 58.790 58.000 -0.090 0.000 1.326 141 F CB -0.343 38.617 39.000 -0.066 0.000 1.027 141 F HN 0.076 nan 8.300 nan 0.000 0.497 142 N N -0.070 118.609 118.700 -0.036 0.000 2.515 142 N HA -0.067 4.672 4.740 -0.002 0.000 0.185 142 N C 0.231 175.665 175.510 -0.127 0.000 1.109 142 N CA 0.338 53.324 53.050 -0.106 0.000 0.903 142 N CB -0.400 38.062 38.487 -0.041 0.000 0.969 142 N HN 0.158 nan 8.380 nan 0.000 0.450 143 E N 0.832 120.972 120.200 -0.100 0.000 2.398 143 E HA -0.018 4.331 4.350 -0.002 0.000 0.263 143 E C -0.249 176.301 176.600 -0.084 0.000 1.046 143 E CA -0.523 55.851 56.400 -0.043 0.000 0.908 143 E CB 0.664 30.402 29.700 0.063 0.000 0.963 143 E HN 0.221 nan 8.360 nan 0.000 0.431 144 E N 1.235 121.407 120.200 -0.047 0.000 2.290 144 E HA 0.393 4.742 4.350 -0.002 0.000 0.277 144 E C 0.853 177.438 176.600 -0.024 0.000 1.035 144 E CA 1.148 57.514 56.400 -0.057 0.000 0.873 144 E CB 0.507 30.185 29.700 -0.037 0.000 1.029 144 E HN 0.770 nan 8.360 nan 0.000 0.419 145 G N 3.308 112.079 108.800 -0.049 0.000 2.259 145 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.217 145 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.217 145 G C 0.266 175.163 174.900 -0.005 0.000 1.001 145 G CA 0.045 45.150 45.100 0.007 0.000 0.627 145 G HN 0.655 nan 8.290 nan 0.000 0.501 146 T N 2.019 116.506 114.554 -0.113 0.000 2.799 146 T HA 0.497 4.846 4.350 -0.002 0.000 0.296 146 T C 1.642 176.129 174.700 -0.356 0.000 0.947 146 T CA 0.343 62.237 62.100 -0.343 0.000 1.141 146 T CB 1.201 69.848 68.868 -0.368 0.000 0.891 146 T HN 0.271 nan 8.240 nan 0.000 0.533 147 L N 3.164 124.200 121.223 -0.311 0.000 2.515 147 L HA 0.512 4.851 4.340 -0.002 0.000 0.223 147 L C 0.400 177.253 176.870 -0.028 0.000 1.079 147 L CA 0.238 54.987 54.840 -0.152 0.000 0.857 147 L CB 0.240 42.245 42.059 -0.090 0.000 1.050 147 L HN 0.456 nan 8.230 nan 0.000 0.476 148 L N 0.601 121.738 121.223 -0.145 0.000 2.643 148 L HA 0.500 4.839 4.340 -0.002 0.000 0.256 148 L C -1.847 174.843 176.870 -0.300 0.000 0.931 148 L CA -0.792 53.950 54.840 -0.163 0.000 0.895 148 L CB 2.312 44.128 42.059 -0.405 0.000 1.430 148 L HN -0.225 nan 8.230 nan 0.000 0.419 149 V N 0.662 120.454 119.914 -0.203 0.000 2.567 149 V HA 0.597 4.716 4.120 -0.002 0.000 0.298 149 V C -1.858 174.268 176.094 0.053 0.000 1.047 149 V CA -0.405 61.816 62.300 -0.132 0.000 0.880 149 V CB 1.499 33.313 31.823 -0.016 0.000 1.009 149 V HN 0.602 nan 8.190 nan 0.000 0.429 150 Y N 5.375 125.696 120.300 0.035 0.000 2.328 150 Y HA 0.848 5.397 4.550 -0.002 0.000 0.336 150 Y C -0.349 175.641 175.900 0.149 0.000 0.960 150 Y CA -1.670 56.480 58.100 0.083 0.000 1.134 150 Y CB 1.962 40.481 38.460 0.097 0.000 1.166 150 Y HN 0.801 nan 8.280 nan 0.000 0.464 151 L N 2.975 124.383 121.223 0.308 0.000 2.385 151 L HA 1.007 5.346 4.340 -0.002 0.000 0.273 151 L C -0.282 176.766 176.870 0.296 0.000 0.990 151 L CA -0.038 54.992 54.840 0.316 0.000 0.821 151 L CB 1.834 44.074 42.059 0.300 0.000 1.279 151 L HN 0.686 nan 8.230 nan 0.000 0.412 152 G N 1.365 110.337 108.800 0.287 0.000 2.606 152 G HA2 0.579 4.537 3.960 -0.002 0.000 0.300 152 G HA3 0.579 4.537 3.960 -0.002 0.000 0.300 152 G C -1.395 173.465 174.900 -0.066 0.000 1.360 152 G CA -0.009 45.158 45.100 0.111 0.000 0.783 152 G HN 0.706 nan 8.290 nan 0.000 0.484 153 T N -1.475 112.917 114.554 -0.269 0.000 2.856 153 T HA 0.572 4.921 4.350 -0.002 0.000 0.283 153 T C -0.726 173.876 174.700 -0.164 0.000 1.008 153 T CA -0.664 61.193 62.100 -0.406 0.000 0.997 153 T CB 2.207 70.665 68.868 -0.685 0.000 0.992 153 T HN 0.453 nan 8.240 nan 0.000 0.454 154 D N 0.652 120.985 120.400 -0.111 0.000 2.443 154 D HA 0.080 4.719 4.640 -0.002 0.000 0.239 154 D C 1.039 177.314 176.300 -0.042 0.000 1.136 154 D CA -0.197 53.774 54.000 -0.048 0.000 0.879 154 D CB 0.931 41.716 40.800 -0.025 0.000 1.195 154 D HN 0.570 nan 8.370 nan 0.000 0.443 155 R N 2.540 123.022 120.500 -0.030 0.000 2.236 155 R HA 0.025 4.364 4.340 -0.002 0.000 0.208 155 R C 1.990 178.284 176.300 -0.010 0.000 1.036 155 R CA 0.410 56.502 56.100 -0.013 0.000 1.001 155 R CB 0.360 30.646 30.300 -0.023 0.000 0.896 155 R HN 0.354 nan 8.270 nan 0.000 0.464 156 R N 0.226 120.711 120.500 -0.025 0.000 2.193 156 R HA 0.017 4.356 4.340 -0.002 0.000 0.213 156 R C 0.133 176.392 176.300 -0.068 0.000 1.055 156 R CA 0.621 56.700 56.100 -0.034 0.000 0.995 156 R CB 0.073 30.356 30.300 -0.028 0.000 0.893 156 R HN 0.021 nan 8.270 nan 0.000 0.459 157 N N -0.190 118.459 118.700 -0.085 0.000 2.812 157 N HA -0.044 4.695 4.740 -0.002 0.000 0.262 157 N C -0.144 175.267 175.510 -0.164 0.000 1.241 157 N CA -0.463 52.481 53.050 -0.175 0.000 0.854 157 N CB 0.497 38.899 38.487 -0.142 0.000 1.506 157 N HN -0.062 nan 8.380 nan 0.000 0.576 158 F N 2.133 122.018 119.950 -0.109 0.000 2.771 158 F HA 0.306 4.832 4.527 -0.002 0.000 0.299 158 F C 0.626 176.299 175.800 -0.212 0.000 1.177 158 F CA 0.124 58.005 58.000 -0.198 0.000 1.450 158 F CB -0.658 38.245 39.000 -0.163 0.000 1.114 158 F HN 0.360 nan 8.300 nan 0.000 0.587 159 N N 0.362 119.009 118.700 -0.088 0.000 2.412 159 N HA -0.034 4.705 4.740 -0.002 0.000 0.184 159 N C 0.302 175.858 175.510 0.076 0.000 1.101 159 N CA 0.032 53.115 53.050 0.056 0.000 0.881 159 N CB 0.062 38.531 38.487 -0.030 0.000 0.969 159 N HN 0.221 nan 8.380 nan 0.000 0.459 160 K N 1.095 121.475 120.400 -0.034 0.000 2.257 160 K HA 0.109 4.427 4.320 -0.002 0.000 0.270 160 K C -1.340 175.265 176.600 0.009 0.000 1.098 160 K CA -0.506 55.795 56.287 0.024 0.000 0.943 160 K CB 0.266 32.762 32.500 -0.006 0.000 1.316 160 K HN 0.010 nan 8.250 nan 0.000 0.447 161 W N 3.553 124.888 121.300 0.058 0.000 2.316 161 W HA 0.281 4.940 4.660 -0.001 0.000 0.321 161 W C -0.263 176.307 176.519 0.085 0.000 1.203 161 W CA -0.497 56.919 57.345 0.117 0.000 1.214 161 W CB 0.963 30.546 29.460 0.204 0.000 1.169 161 W HN 0.378 nan 8.180 nan 0.000 0.561 162 C N 4.385 123.868 119.300 0.304 0.000 2.369 162 C HA 0.630 5.089 4.460 -0.002 0.000 0.322 162 C C -0.694 174.449 174.990 0.255 0.000 1.258 162 C CA -0.892 58.236 59.018 0.184 0.000 1.487 162 C CB 0.196 28.072 27.740 0.226 0.000 2.165 162 C HN 0.453 nan 8.230 nan 0.000 0.483 163 L N 4.176 125.495 121.223 0.160 0.000 2.372 163 L HA 0.683 5.021 4.340 -0.002 0.000 0.274 163 L C -1.129 175.929 176.870 0.314 0.000 0.988 163 L CA -0.266 54.722 54.840 0.247 0.000 0.833 163 L CB 0.697 42.889 42.059 0.222 0.000 1.236 163 L HN 0.622 nan 8.230 nan 0.000 0.410 164 F N 5.054 125.129 119.950 0.208 0.000 2.427 164 F HA 0.646 5.172 4.527 -0.002 0.000 0.346 164 F C -0.414 175.335 175.800 -0.085 0.000 1.120 164 F CA -0.286 57.787 58.000 0.122 0.000 1.033 164 F CB 1.187 40.217 39.000 0.050 0.000 1.126 164 F HN 0.655 nan 8.300 nan 0.000 0.462 165 E N 4.848 124.623 120.200 -0.709 0.000 2.308 165 E HA 0.636 4.984 4.350 -0.002 0.000 0.275 165 E C -2.035 174.099 176.600 -0.777 0.000 0.890 165 E CA -1.074 54.938 56.400 -0.646 0.000 0.754 165 E CB 2.287 31.847 29.700 -0.234 0.000 1.207 165 E HN 0.330 nan 8.360 nan 0.000 0.426 166 V N 2.651 122.118 119.914 -0.744 0.000 2.628 166 V HA 0.460 4.579 4.120 -0.002 0.000 0.306 166 V C -1.272 174.548 176.094 -0.456 0.000 1.045 166 V CA -0.643 61.375 62.300 -0.470 0.000 0.905 166 V CB 0.995 32.594 31.823 -0.373 0.000 0.997 166 V HN 0.637 nan 8.190 nan 0.000 0.436 167 Y N 1.579 121.854 120.300 -0.041 0.000 2.570 167 Y HA 0.575 5.124 4.550 -0.002 0.000 0.345 167 Y C 1.214 177.132 175.900 0.030 0.000 1.014 167 Y CA -0.510 57.596 58.100 0.011 0.000 1.063 167 Y CB 1.775 40.286 38.460 0.085 0.000 1.272 167 Y HN 0.543 nan 8.280 nan 0.000 0.477 168 K N 0.289 120.783 120.400 0.156 0.000 2.148 168 K HA 0.020 4.339 4.320 -0.002 0.000 0.204 168 K C -0.096 176.564 176.600 0.101 0.000 1.050 168 K CA 2.408 58.749 56.287 0.089 0.000 0.942 168 K CB -0.752 31.774 32.500 0.044 0.000 0.724 168 K HN 0.811 nan 8.250 nan 0.000 0.446 169 D N -4.101 116.364 120.400 0.108 0.000 2.639 169 D HA 0.184 4.823 4.640 -0.002 0.000 0.271 169 D C 0.327 176.588 176.300 -0.066 0.000 1.254 169 D CA -0.477 53.551 54.000 0.046 0.000 0.810 169 D CB 0.344 41.149 40.800 0.009 0.000 1.351 169 D HN -0.068 nan 8.370 nan 0.000 0.427 170 I N 0.226 120.673 120.570 -0.205 0.000 2.361 170 I HA -0.240 3.929 4.170 -0.002 0.000 0.251 170 I C 0.610 176.505 176.117 -0.370 0.000 1.133 170 I CA 1.603 62.563 61.300 -0.565 0.000 1.413 170 I CB 0.019 37.718 38.000 -0.502 0.000 1.073 170 I HN 0.347 nan 8.210 nan 0.000 0.424 171 D N -0.070 120.209 120.400 -0.202 0.000 2.117 171 D HA -0.166 4.473 4.640 -0.002 0.000 0.198 171 D C 2.298 178.505 176.300 -0.155 0.000 0.982 171 D CA 1.386 55.292 54.000 -0.157 0.000 0.828 171 D CB -0.074 40.668 40.800 -0.096 0.000 0.967 171 D HN 0.228 nan 8.370 nan 0.000 0.464 172 S N -0.259 115.377 115.700 -0.107 0.000 2.370 172 S HA -0.223 4.246 4.470 -0.002 0.000 0.226 172 S C 1.745 176.238 174.600 -0.179 0.000 1.033 172 S CA 0.886 59.056 58.200 -0.050 0.000 1.011 172 S CB -0.448 62.806 63.200 0.090 0.000 0.852 172 S HN 0.384 nan 8.310 nan 0.000 0.457 173 Y N 2.222 122.184 120.300 -0.562 0.000 2.145 173 Y HA -0.052 4.497 4.550 -0.001 0.000 0.286 173 Y C 1.861 177.479 175.900 -0.470 0.000 1.145 173 Y CA 1.234 58.801 58.100 -0.889 0.000 1.148 173 Y CB -0.520 37.387 38.460 -0.922 0.000 0.981 173 Y HN 0.135 nan 8.280 nan 0.000 0.507 174 L N 0.238 121.142 121.223 -0.532 0.000 2.093 174 L HA -0.233 4.106 4.340 -0.002 0.000 0.208 174 L C 2.036 178.663 176.870 -0.404 0.000 1.085 174 L CA 1.287 55.819 54.840 -0.513 0.000 0.755 174 L CB -0.653 41.227 42.059 -0.297 0.000 0.904 174 L HN 0.269 nan 8.230 nan 0.000 0.435 175 N N -0.640 117.897 118.700 -0.272 0.000 2.309 175 N HA -0.206 4.533 4.740 -0.002 0.000 0.182 175 N C 1.759 177.164 175.510 -0.174 0.000 1.018 175 N CA 1.216 54.161 53.050 -0.174 0.000 0.876 175 N CB -0.388 38.045 38.487 -0.090 0.000 0.972 175 N HN 0.492 nan 8.380 nan 0.000 0.434 176 H N 1.951 120.821 119.070 -0.334 0.000 2.326 176 H HA -0.007 4.548 4.556 -0.002 0.000 0.301 176 H C 1.948 176.901 175.328 -0.625 0.000 1.081 176 H CA 1.930 57.769 56.048 -0.348 0.000 1.334 176 H CB -0.024 29.552 29.762 -0.311 0.000 1.385 176 H HN 0.227 nan 8.280 nan 0.000 0.504 177 R N 0.474 120.264 120.500 -1.183 0.000 2.297 177 R HA 0.075 4.414 4.340 -0.002 0.000 0.197 177 R C 1.287 177.286 176.300 -0.500 0.000 0.943 177 R CA 0.908 56.256 56.100 -1.253 0.000 1.038 177 R CB -0.141 29.412 30.300 -1.244 0.000 0.957 177 R HN 0.423 nan 8.270 nan 0.000 0.484 178 S N -0.222 115.242 115.700 -0.393 0.000 2.577 178 S HA 0.352 4.821 4.470 -0.002 0.000 0.219 178 S C 0.697 175.199 174.600 -0.163 0.000 0.962 178 S CA -0.338 57.733 58.200 -0.216 0.000 0.921 178 S CB 0.490 63.583 63.200 -0.179 0.000 0.789 178 S HN 0.407 nan 8.310 nan 0.000 0.497 179 A N 1.218 123.907 122.820 -0.218 0.000 2.316 179 A HA 0.713 5.032 4.320 -0.002 0.000 0.284 179 A C 1.461 178.970 177.584 -0.124 0.000 1.115 179 A CA -0.095 51.864 52.037 -0.131 0.000 0.812 179 A CB 0.333 19.288 19.000 -0.074 0.000 1.064 179 A HN 0.476 nan 8.150 nan 0.000 0.489 180 K N 1.163 121.563 120.400 0.001 0.000 2.059 180 K HA -0.252 4.067 4.320 -0.002 0.000 0.212 180 K C 1.716 178.346 176.600 0.050 0.000 1.050 180 K CA 2.623 58.927 56.287 0.028 0.000 0.927 180 K CB -1.874 30.664 32.500 0.063 0.000 0.714 180 K HN 1.321 nan 8.250 nan 0.000 0.447 181 Y N -1.874 118.465 120.300 0.065 0.000 2.256 181 Y HA -0.038 4.511 4.550 -0.003 0.000 0.288 181 Y C 2.141 178.113 175.900 0.120 0.000 1.155 181 Y CA 1.419 59.564 58.100 0.074 0.000 1.203 181 Y CB -0.588 37.915 38.460 0.071 0.000 0.980 181 Y HN 0.203 nan 8.280 nan 0.000 0.530 182 F N 1.270 120.816 119.950 -0.674 0.000 2.179 182 F HA 0.078 4.604 4.527 -0.002 0.000 0.292 182 F C 2.197 177.921 175.800 -0.126 0.000 1.089 182 F CA 1.164 58.902 58.000 -0.438 0.000 1.295 182 F CB -0.221 38.321 39.000 -0.765 0.000 1.041 182 F HN -0.142 nan 8.300 nan 0.000 0.487 183 K N 0.165 120.547 120.400 -0.030 0.000 2.032 183 K HA -0.204 4.115 4.320 -0.002 0.000 0.209 183 K C 1.667 178.208 176.600 -0.098 0.000 1.048 183 K CA 1.807 58.059 56.287 -0.058 0.000 0.927 183 K CB -0.397 32.080 32.500 -0.038 0.000 0.712 183 K HN 0.233 nan 8.250 nan 0.000 0.441 184 D N 0.005 120.373 120.400 -0.053 0.000 2.149 184 D HA -0.195 4.444 4.640 -0.002 0.000 0.198 184 D C 1.735 177.995 176.300 -0.066 0.000 0.990 184 D CA 1.105 55.082 54.000 -0.038 0.000 0.839 184 D CB -0.323 40.486 40.800 0.015 0.000 0.948 184 D HN 0.289 nan 8.370 nan 0.000 0.460 185 Y N 1.349 121.518 120.300 -0.217 0.000 2.163 185 Y HA -0.175 4.373 4.550 -0.002 0.000 0.288 185 Y C 2.047 177.765 175.900 -0.304 0.000 1.136 185 Y CA 1.159 59.090 58.100 -0.281 0.000 1.147 185 Y CB -0.310 37.923 38.460 -0.379 0.000 0.987 185 Y HN -0.161 nan 8.280 nan 0.000 0.509 186 I N 0.498 120.626 120.570 -0.737 0.000 2.163 186 I HA -0.309 3.860 4.170 -0.002 0.000 0.243 186 I C 2.284 178.163 176.117 -0.397 0.000 1.085 186 I CA 2.048 62.938 61.300 -0.683 0.000 1.347 186 I CB -1.671 36.085 38.000 -0.407 0.000 1.044 186 I HN 0.320 nan 8.210 nan 0.000 0.408 187 T N 0.340 114.742 114.554 -0.255 0.000 2.652 187 T HA -0.278 4.071 4.350 -0.002 0.000 0.267 187 T C 1.878 176.486 174.700 -0.152 0.000 1.039 187 T CA 1.854 63.858 62.100 -0.160 0.000 1.153 187 T CB -0.289 68.516 68.868 -0.104 0.000 0.863 187 T HN 0.394 nan 8.240 nan 0.000 0.428 188 Q N 0.511 120.218 119.800 -0.156 0.000 2.096 188 Q HA -0.144 4.195 4.340 -0.002 0.000 0.204 188 Q C 2.037 177.969 176.000 -0.113 0.000 0.982 188 Q CA 1.873 57.611 55.803 -0.110 0.000 0.850 188 Q CB -0.163 28.528 28.738 -0.079 0.000 0.901 188 Q HN 0.663 nan 8.270 nan 0.000 0.422 189 T N -3.637 110.799 114.554 -0.198 0.000 3.122 189 T HA 0.274 4.623 4.350 -0.002 0.000 0.250 189 T C 1.685 176.322 174.700 -0.106 0.000 1.067 189 T CA 0.510 62.542 62.100 -0.112 0.000 0.966 189 T CB 0.345 69.142 68.868 -0.118 0.000 1.002 189 T HN 0.340 nan 8.240 nan 0.000 0.542 190 K N 1.597 121.913 120.400 -0.140 0.000 2.044 190 K HA 0.055 4.374 4.320 -0.002 0.000 0.210 190 K C 1.175 177.735 176.600 -0.066 0.000 1.049 190 K CA 1.914 58.135 56.287 -0.109 0.000 0.927 190 K CB -1.915 30.525 32.500 -0.100 0.000 0.713 190 K HN 0.907 nan 8.250 nan 0.000 0.443 194 A N 3.566 126.349 122.820 -0.063 0.000 2.044 194 A HA 0.767 5.086 4.320 -0.002 0.000 0.213 194 A C 0.803 178.372 177.584 -0.025 0.000 1.169 194 A CA 0.935 52.949 52.037 -0.038 0.000 0.724 194 A CB 0.271 19.250 19.000 -0.035 0.000 0.840 194 A HN 1.024 nan 8.150 nan 0.000 0.463 195 G N -1.158 107.628 108.800 -0.023 0.000 2.579 195 G HA2 0.503 4.462 3.960 -0.002 0.000 0.292 195 G HA3 0.503 4.462 3.960 -0.002 0.000 0.292 195 G C -1.515 173.388 174.900 0.005 0.000 1.484 195 G CA -0.437 44.660 45.100 -0.005 0.000 0.813 195 G HN 0.255 nan 8.290 nan 0.000 0.515 196 K N -0.664 119.747 120.400 0.019 0.000 2.557 196 K HA 0.702 5.020 4.320 -0.002 0.000 0.257 196 K C -1.055 175.570 176.600 0.041 0.000 0.933 196 K CA -0.583 55.724 56.287 0.034 0.000 0.820 196 K CB 1.813 34.336 32.500 0.039 0.000 1.330 196 K HN 0.896 nan 8.250 nan 0.000 0.432 197 K N 3.080 123.505 120.400 0.041 0.000 2.579 197 K HA 0.368 4.687 4.320 -0.002 0.000 0.250 197 K C -1.165 175.457 176.600 0.037 0.000 0.952 197 K CA -0.785 55.530 56.287 0.047 0.000 0.857 197 K CB 1.555 34.090 32.500 0.059 0.000 1.123 197 K HN 0.719 nan 8.250 nan 0.000 0.433 198 R N 1.490 122.026 120.500 0.060 0.000 2.294 198 R HA 0.743 5.081 4.340 -0.002 0.000 0.319 198 R C -0.677 175.658 176.300 0.057 0.000 0.984 198 R CA -0.165 55.977 56.100 0.069 0.000 0.861 198 R CB 1.515 31.889 30.300 0.124 0.000 1.104 198 R HN 0.735 nan 8.270 nan 0.000 0.451 199 A N 4.818 127.654 122.820 0.028 0.000 2.363 199 A HA 0.278 4.597 4.320 -0.002 0.000 0.296 199 A C -0.830 176.716 177.584 -0.064 0.000 1.237 199 A CA -0.771 51.268 52.037 0.004 0.000 0.773 199 A CB 0.739 19.732 19.000 -0.010 0.000 1.153 199 A HN 0.866 nan 8.150 nan 0.000 0.473 200 E N 1.828 121.983 120.200 -0.074 0.000 2.344 200 E HA 0.359 4.708 4.350 -0.002 0.000 0.270 200 E C -0.843 175.622 176.600 -0.226 0.000 1.021 200 E CA 0.259 56.523 56.400 -0.228 0.000 0.887 200 E CB 0.917 30.559 29.700 -0.097 0.000 0.997 200 E HN 0.592 nan 8.360 nan 0.000 0.429 201 L N 2.469 123.481 121.223 -0.352 0.000 2.362 201 L HA 0.282 4.620 4.340 -0.002 0.000 0.271 201 L C -0.058 176.694 176.870 -0.196 0.000 1.002 201 L CA -0.802 53.921 54.840 -0.195 0.000 0.818 201 L CB 1.914 43.900 42.059 -0.122 0.000 1.298 201 L HN 0.470 nan 8.230 nan 0.000 0.420 202 Q N 2.130 121.895 119.800 -0.058 0.000 2.323 202 Q HA 0.284 4.623 4.340 -0.002 0.000 0.257 202 Q C -0.904 175.109 176.000 0.022 0.000 1.022 202 Q CA -0.548 55.248 55.803 -0.013 0.000 0.919 202 Q CB 1.281 30.041 28.738 0.037 0.000 1.220 202 Q HN 0.451 nan 8.270 nan 0.000 0.427 203 V N 6.111 126.032 119.914 0.012 0.000 2.673 203 V HA -0.089 4.030 4.120 -0.002 0.000 0.303 203 V C 0.940 177.065 176.094 0.052 0.000 1.046 203 V CA 0.638 62.967 62.300 0.049 0.000 1.126 203 V CB 0.978 32.831 31.823 0.049 0.000 0.934 203 V HN 0.917 nan 8.190 nan 0.000 0.487 204 L N 2.917 124.173 121.223 0.056 0.000 2.590 204 L HA 0.467 4.806 4.340 -0.002 0.000 0.181 204 L C 0.487 177.355 176.870 -0.003 0.000 1.134 204 L CA 0.314 55.162 54.840 0.014 0.000 0.850 204 L CB 0.608 42.658 42.059 -0.014 0.000 1.172 204 L HN 0.602 nan 8.230 nan 0.000 0.498 205 K N 0.338 120.740 120.400 0.004 0.000 2.565 205 K HA 0.537 4.856 4.320 -0.002 0.000 0.251 205 K C -1.748 174.836 176.600 -0.028 0.000 0.956 205 K CA -0.176 56.098 56.287 -0.022 0.000 0.809 205 K CB 1.573 34.040 32.500 -0.055 0.000 1.267 205 K HN 0.089 nan 8.250 nan 0.000 0.438 206 I N 3.189 123.734 120.570 -0.042 0.000 2.498 206 I HA 0.459 4.628 4.170 -0.002 0.000 0.290 206 I C -0.760 175.248 176.117 -0.181 0.000 1.032 206 I CA -0.790 60.444 61.300 -0.111 0.000 1.073 206 I CB 2.044 40.074 38.000 0.051 0.000 1.251 206 I HN 0.422 nan 8.210 nan 0.000 0.426 207 E N 5.795 125.792 120.200 -0.339 0.000 2.278 207 E HA 0.419 4.768 4.350 -0.002 0.000 0.272 207 E C -1.635 174.745 176.600 -0.366 0.000 0.890 207 E CA -0.688 55.551 56.400 -0.267 0.000 0.770 207 E CB 2.700 32.271 29.700 -0.214 0.000 1.212 207 E HN 0.716 nan 8.360 nan 0.000 0.415 208 N N 0.720 119.293 118.700 -0.212 0.000 2.591 208 N HA 0.168 4.907 4.740 -0.002 0.000 0.263 208 N C 0.246 175.729 175.510 -0.046 0.000 1.308 208 N CA -0.654 52.310 53.050 -0.144 0.000 0.837 208 N CB 1.760 40.231 38.487 -0.026 0.000 1.548 208 N HN 0.296 nan 8.380 nan 0.000 0.493 209 K N 0.218 120.606 120.400 -0.020 0.000 2.097 209 K HA 0.084 4.403 4.320 -0.002 0.000 0.205 209 K C 0.643 177.262 176.600 0.031 0.000 1.050 209 K CA 1.413 57.699 56.287 -0.002 0.000 0.938 209 K CB -0.785 31.713 32.500 -0.005 0.000 0.718 209 K HN 0.931 nan 8.250 nan 0.000 0.442 210 G N -1.547 107.296 108.800 0.071 0.000 2.758 210 G HA2 -0.006 3.952 3.960 -0.002 0.000 0.686 210 G HA3 -0.006 3.952 3.960 -0.002 0.000 0.686 210 G C 0.420 175.371 174.900 0.085 0.000 1.389 210 G CA -0.331 44.827 45.100 0.095 0.000 0.845 210 G HN 0.790 nan 8.290 nan 0.000 0.572 211 G N -1.758 107.106 108.800 0.105 0.000 2.143 211 G HA2 0.100 4.059 3.960 -0.002 0.000 0.248 211 G HA3 0.100 4.059 3.960 -0.002 0.000 0.248 211 G C 0.629 175.574 174.900 0.075 0.000 0.991 211 G CA 0.798 45.953 45.100 0.091 0.000 0.689 211 G HN 2.078 nan 8.290 nan 0.000 0.522 212 L N 0.769 122.043 121.223 0.085 0.000 2.456 212 L HA 0.659 4.998 4.340 -0.002 0.000 0.272 212 L C -0.026 176.855 176.870 0.018 0.000 1.189 212 L CA 0.227 55.102 54.840 0.059 0.000 0.846 212 L CB 1.272 43.383 42.059 0.087 0.000 1.111 212 L HN 0.178 nan 8.230 nan 0.000 0.475 213 D N 3.206 123.620 120.400 0.023 0.000 2.584 213 D HA 0.147 4.786 4.640 -0.002 0.000 0.238 213 D C -1.914 174.413 176.300 0.045 0.000 1.302 213 D CA -0.208 53.785 54.000 -0.011 0.000 0.884 213 D CB -0.056 40.737 40.800 -0.011 0.000 1.456 213 D HN 0.365 nan 8.370 nan 0.000 0.528 214 Y N 1.373 121.623 120.300 -0.083 0.000 2.446 214 Y HA 0.679 5.228 4.550 -0.002 0.000 0.345 214 Y C -0.935 174.933 175.900 -0.052 0.000 0.984 214 Y CA -0.485 57.576 58.100 -0.064 0.000 1.058 214 Y CB 1.284 39.701 38.460 -0.071 0.000 1.220 214 Y HN 0.202 nan 8.280 nan 0.000 0.455 215 K N 4.858 124.737 120.400 -0.869 0.000 2.553 215 K HA 0.370 4.688 4.320 -0.002 0.000 0.250 215 K C -1.218 174.875 176.600 -0.846 0.000 0.953 215 K CA -0.979 54.926 56.287 -0.637 0.000 0.800 215 K CB 1.411 33.740 32.500 -0.285 0.000 1.243 215 K HN 0.757 nan 8.250 nan 0.000 0.435 216 K N 2.771 122.846 120.400 -0.541 0.000 2.319 216 K HA 0.424 4.742 4.320 -0.002 0.000 0.277 216 K C 0.971 177.477 176.600 -0.158 0.000 1.111 216 K CA 0.690 56.825 56.287 -0.253 0.000 1.093 216 K CB -1.551 30.941 32.500 -0.014 0.000 0.910 216 K HN 1.280 nan 8.250 nan 0.000 0.452 217 L N 0.000 121.136 121.223 -0.144 0.000 2.949 217 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 217 L CA 0.000 54.797 54.840 -0.072 0.000 0.813 217 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502