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 3eev_1_A DATA FIRST_RESID 2 DATA SEQUENCE NFFTSPFSGI PLDQQVTNPN IIVGKHSYYS GYYHGHSFDD CVRYLHPERD DATA SEQUENCE DVDKLVIGSF CSIGSGAVFM MAGNQGHRSD WISTFPFFYQ DNDNFADARD DATA SEQUENCE GFTRSGDTII GHDVWIGTEA MIMPGVKIGH GAIIASRSVV TKDVAPYEVV DATA SEQUENCE GSNPAKHIKF RFSDVEIAML LEMAWWNWPE SWLKESMQSL CSSDIEGLYL DATA SEQUENCE NWQSKAR 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.592 175.510 0.137 0.000 1.280 2 N CA 0.000 53.094 53.050 0.073 0.000 0.885 2 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 3 F N 2.409 122.385 119.950 0.044 0.000 2.664 3 F HA 0.459 4.982 4.527 -0.006 0.000 0.296 3 F C -0.334 175.279 175.800 -0.311 0.000 1.125 3 F CA 0.297 58.223 58.000 -0.123 0.000 1.444 3 F CB 0.299 39.199 39.000 -0.167 0.000 1.114 3 F HN 0.324 nan 8.300 nan 0.000 0.576 4 F N -0.144 119.891 119.950 0.143 0.000 2.436 4 F HA 0.239 4.762 4.527 -0.006 0.000 0.340 4 F C 1.621 177.498 175.800 0.127 0.000 1.113 4 F CA -0.417 57.655 58.000 0.120 0.000 1.022 4 F CB 1.374 40.504 39.000 0.218 0.000 1.128 4 F HN -0.301 nan 8.300 nan 0.000 0.466 5 T N 0.211 114.848 114.554 0.138 0.000 2.904 5 T HA -0.051 4.296 4.350 -0.006 0.000 0.267 5 T C 0.651 175.372 174.700 0.035 0.000 1.059 5 T CA 1.365 63.507 62.100 0.071 0.000 1.137 5 T CB -0.103 68.762 68.868 -0.006 0.000 0.879 5 T HN 0.523 nan 8.240 nan 0.000 0.467 6 S N -0.967 114.703 115.700 -0.050 0.000 2.588 6 S HA 0.579 5.045 4.470 -0.006 0.000 0.275 6 S C -2.546 171.591 174.600 -0.773 0.000 1.130 6 S CA -1.281 56.687 58.200 -0.387 0.000 0.855 6 S CB 1.787 64.913 63.200 -0.123 0.000 1.116 6 S HN -0.099 nan 8.310 nan 0.000 0.472 7 P HA 0.014 nan 4.420 nan 0.000 0.218 7 P C 0.404 177.265 177.300 -0.732 0.000 1.148 7 P CA 1.296 63.638 63.100 -1.264 0.000 0.822 7 P CB -0.102 30.781 31.700 -1.361 0.000 0.784 8 F N -1.900 117.928 119.950 -0.204 0.000 2.732 8 F HA 0.194 4.718 4.527 -0.006 0.000 0.303 8 F C 1.185 176.941 175.800 -0.072 0.000 1.110 8 F CA -0.074 57.870 58.000 -0.093 0.000 1.355 8 F CB -0.578 38.374 39.000 -0.079 0.000 1.081 8 F HN -0.231 nan 8.300 nan 0.000 0.565 9 S N 1.011 116.744 115.700 0.054 0.000 2.416 9 S HA 0.590 5.056 4.470 -0.006 0.000 0.287 9 S C 0.278 174.981 174.600 0.172 0.000 1.139 9 S CA -0.487 57.787 58.200 0.123 0.000 1.058 9 S CB 0.151 63.453 63.200 0.171 0.000 0.967 9 S HN 0.326 nan 8.310 nan 0.000 0.495 10 G N 5.708 114.569 108.800 0.102 0.000 2.671 10 G HA2 0.541 4.497 3.960 -0.006 0.000 0.318 10 G HA3 0.541 4.497 3.960 -0.006 0.000 0.318 10 G C -0.520 174.506 174.900 0.211 0.000 1.250 10 G CA -0.593 44.583 45.100 0.126 0.000 1.028 10 G HN 0.750 nan 8.290 nan 0.000 0.501 11 I N 3.364 124.197 120.570 0.438 0.000 2.396 11 I HA 0.235 4.401 4.170 -0.006 0.000 0.292 11 I C -1.968 174.352 176.117 0.338 0.000 0.999 11 I CA -2.211 59.293 61.300 0.340 0.000 1.310 11 I CB 2.313 40.518 38.000 0.343 0.000 1.404 11 I HN 0.223 nan 8.210 nan 0.000 0.496 12 P HA 0.047 nan 4.420 nan 0.000 0.267 12 P C 0.700 178.057 177.300 0.095 0.000 1.200 12 P CA -0.022 63.168 63.100 0.151 0.000 0.772 12 P CB 0.568 32.304 31.700 0.059 0.000 0.855 13 L N 1.747 122.958 121.223 -0.019 0.000 2.083 13 L HA -0.181 4.155 4.340 -0.006 0.000 0.209 13 L C 1.717 178.557 176.870 -0.051 0.000 1.083 13 L CA 1.783 56.542 54.840 -0.136 0.000 0.752 13 L CB -0.895 40.954 42.059 -0.350 0.000 0.899 13 L HN 0.448 nan 8.230 nan 0.000 0.433 14 D N -0.867 119.502 120.400 -0.051 0.000 2.371 14 D HA -0.191 4.445 4.640 -0.006 0.000 0.221 14 D C 1.688 177.992 176.300 0.006 0.000 0.986 14 D CA 0.760 54.740 54.000 -0.034 0.000 0.899 14 D CB -0.207 40.556 40.800 -0.063 0.000 0.902 14 D HN 0.391 nan 8.370 nan 0.000 0.530 15 Q N -0.708 119.116 119.800 0.040 0.000 2.360 15 Q HA 0.068 4.404 4.340 -0.006 0.000 0.202 15 Q C 1.432 177.503 176.000 0.118 0.000 0.915 15 Q CA 0.340 56.186 55.803 0.071 0.000 0.943 15 Q CB 0.313 29.100 28.738 0.082 0.000 1.064 15 Q HN 0.638 nan 8.270 nan 0.000 0.511 16 Q N -1.907 117.960 119.800 0.112 0.000 2.167 16 Q HA 0.190 4.526 4.340 -0.006 0.000 0.251 16 Q C 0.208 176.242 176.000 0.057 0.000 0.768 16 Q CA -0.058 55.814 55.803 0.115 0.000 0.944 16 Q CB 0.526 29.345 28.738 0.133 0.000 1.179 16 Q HN -0.047 nan 8.270 nan 0.000 0.478 17 V N 2.052 122.004 119.914 0.064 0.000 2.637 17 V HA 0.058 4.175 4.120 -0.006 0.000 0.296 17 V C 0.697 176.801 176.094 0.017 0.000 1.046 17 V CA 1.059 63.392 62.300 0.054 0.000 1.066 17 V CB 1.422 33.285 31.823 0.066 0.000 0.968 17 V HN 0.403 nan 8.190 nan 0.000 0.483 18 T N 2.214 116.766 114.554 -0.004 0.000 2.966 18 T HA 0.088 4.434 4.350 -0.006 0.000 0.254 18 T C 0.824 175.512 174.700 -0.021 0.000 0.961 18 T CA -0.204 61.888 62.100 -0.012 0.000 0.915 18 T CB -0.038 68.818 68.868 -0.020 0.000 1.186 18 T HN 0.578 nan 8.240 nan 0.000 0.505 19 N N 2.821 121.501 118.700 -0.034 0.000 2.431 19 N HA 0.111 4.847 4.740 -0.006 0.000 0.265 19 N C -2.089 173.406 175.510 -0.025 0.000 1.184 19 N CA -1.591 51.435 53.050 -0.039 0.000 0.943 19 N CB 1.755 40.203 38.487 -0.066 0.000 1.080 19 N HN 0.028 nan 8.380 nan 0.000 0.477 20 P HA -0.095 nan 4.420 nan 0.000 0.218 20 P C 0.276 177.570 177.300 -0.011 0.000 1.146 20 P CA 1.167 64.262 63.100 -0.009 0.000 0.820 20 P CB 0.334 32.034 31.700 -0.001 0.000 0.778 21 N N -0.877 117.815 118.700 -0.013 0.000 2.314 21 N HA 0.101 4.838 4.740 -0.006 0.000 0.200 21 N C 0.203 175.694 175.510 -0.032 0.000 1.135 21 N CA 0.284 53.326 53.050 -0.014 0.000 0.835 21 N CB 0.019 38.507 38.487 0.001 0.000 0.989 21 N HN 0.263 nan 8.380 nan 0.000 0.478 22 I N 1.906 122.454 120.570 -0.037 0.000 2.354 22 I HA 0.286 4.452 4.170 -0.006 0.000 0.286 22 I C -0.445 175.649 176.117 -0.038 0.000 1.007 22 I CA -0.509 60.764 61.300 -0.045 0.000 1.167 22 I CB 1.396 39.376 38.000 -0.034 0.000 1.320 22 I HN -0.278 nan 8.210 nan 0.000 0.458 23 I N 7.657 128.195 120.570 -0.053 0.000 2.354 23 I HA 0.436 4.602 4.170 -0.006 0.000 0.292 23 I C -0.045 176.024 176.117 -0.080 0.000 0.989 23 I CA -0.676 60.591 61.300 -0.055 0.000 1.188 23 I CB 1.635 39.604 38.000 -0.051 0.000 1.342 23 I HN 0.254 nan 8.210 nan 0.000 0.457 24 V N 2.573 122.439 119.914 -0.080 0.000 2.789 24 V HA 0.919 5.035 4.120 -0.006 0.000 0.311 24 V C 0.238 176.272 176.094 -0.101 0.000 1.073 24 V CA -0.614 61.618 62.300 -0.112 0.000 0.921 24 V CB 1.331 33.071 31.823 -0.139 0.000 1.009 24 V HN 0.785 nan 8.190 nan 0.000 0.426 25 G N 2.910 111.642 108.800 -0.113 0.000 2.651 25 G HA2 0.451 4.407 3.960 -0.006 0.000 0.260 25 G HA3 0.451 4.407 3.960 -0.006 0.000 0.260 25 G C -0.111 174.703 174.900 -0.144 0.000 1.216 25 G CA -0.671 44.373 45.100 -0.093 0.000 0.913 25 G HN 1.153 nan 8.290 nan 0.000 0.535 26 K N -1.582 118.709 120.400 -0.182 0.000 2.168 26 K HA 0.444 4.760 4.320 -0.006 0.000 0.258 26 K C 0.387 176.737 176.600 -0.416 0.000 1.010 26 K CA -0.091 55.986 56.287 -0.349 0.000 0.929 26 K CB 0.628 32.873 32.500 -0.425 0.000 0.998 26 K HN 0.769 nan 8.250 nan 0.000 0.479 27 H N -1.760 117.187 119.070 -0.205 0.000 4.737 27 H HA -0.202 4.351 4.556 -0.006 0.000 0.093 27 H C -0.397 174.921 175.328 -0.017 0.000 0.595 27 H CA 1.482 57.422 56.048 -0.180 0.000 1.158 27 H CB -1.416 28.048 29.762 -0.496 0.000 0.523 27 H HN 0.631 nan 8.280 nan 0.000 0.687 28 S N 1.448 117.141 115.700 -0.012 0.000 2.563 28 S HA 0.266 4.732 4.470 -0.006 0.000 0.294 28 S C -0.174 174.457 174.600 0.051 0.000 1.279 28 S CA 0.510 58.704 58.200 -0.010 0.000 1.069 28 S CB 0.026 63.151 63.200 -0.125 0.000 0.828 28 S HN 0.406 nan 8.310 nan 0.000 0.497 29 Y N 1.523 121.837 120.300 0.022 0.000 2.576 29 Y HA 0.731 5.277 4.550 -0.006 0.000 0.346 29 Y C -1.281 174.701 175.900 0.136 0.000 1.018 29 Y CA -1.714 56.429 58.100 0.071 0.000 1.050 29 Y CB 0.884 39.415 38.460 0.118 0.000 1.280 29 Y HN 0.512 nan 8.280 nan 0.000 0.474 30 Y N 2.281 122.690 120.300 0.182 0.000 2.341 30 Y HA 0.603 5.150 4.550 -0.006 0.000 0.338 30 Y C -0.858 175.272 175.900 0.382 0.000 0.965 30 Y CA -1.479 56.740 58.100 0.198 0.000 1.108 30 Y CB 1.986 40.585 38.460 0.232 0.000 1.180 30 Y HN 0.745 nan 8.280 nan 0.000 0.458 31 S N 3.099 118.689 115.700 -0.184 0.000 2.512 31 S HA 0.468 4.934 4.470 -0.006 0.000 0.291 31 S C 0.464 174.375 174.600 -1.148 0.000 1.151 31 S CA -0.222 57.695 58.200 -0.472 0.000 1.120 31 S CB 0.555 63.757 63.200 0.003 0.000 1.029 31 S HN 1.020 nan 8.310 nan 0.000 0.485 32 G N 1.019 108.471 108.800 -2.247 0.000 3.502 32 G HA2 0.107 4.064 3.960 -0.006 0.000 0.267 32 G HA3 0.107 4.064 3.960 -0.006 0.000 0.267 32 G C 0.493 174.840 174.900 -0.922 0.000 1.090 32 G CA -0.531 43.565 45.100 -1.673 0.000 0.795 32 G HN 0.707 nan 8.290 nan 0.000 0.535 33 Y N 0.947 120.642 120.300 -1.008 0.000 2.069 33 Y HA -0.331 4.216 4.550 -0.006 0.000 0.278 33 Y C 2.034 177.715 175.900 -0.365 0.000 1.175 33 Y CA 1.811 59.633 58.100 -0.464 0.000 1.134 33 Y CB -0.032 38.091 38.460 -0.562 0.000 0.965 33 Y HN 0.293 nan 8.280 nan 0.000 0.498 34 Y N -1.038 119.185 120.300 -0.129 0.000 2.680 34 Y HA -0.109 4.437 4.550 -0.006 0.000 0.303 34 Y C 1.127 176.759 175.900 -0.447 0.000 1.166 34 Y CA 1.458 59.407 58.100 -0.251 0.000 1.344 34 Y CB -0.372 38.013 38.460 -0.126 0.000 1.002 34 Y HN 0.356 nan 8.280 nan 0.000 0.537 35 H N -2.799 116.188 119.070 -0.138 0.000 3.078 35 H HA 0.343 4.895 4.556 -0.006 0.000 0.263 35 H C 1.829 177.045 175.328 -0.187 0.000 1.177 35 H CA 0.011 55.984 56.048 -0.125 0.000 1.128 35 H CB 0.677 30.372 29.762 -0.112 0.000 1.623 35 H HN 0.183 nan 8.280 nan 0.000 0.592 36 G N 1.204 109.962 108.800 -0.071 0.000 3.639 36 G HA2 -0.440 3.517 3.960 -0.006 0.000 0.224 36 G HA3 -0.440 3.517 3.960 -0.006 0.000 0.224 36 G C 0.458 175.487 174.900 0.215 0.000 1.339 36 G CA 0.922 46.048 45.100 0.044 0.000 0.933 36 G HN 0.702 nan 8.290 nan 0.000 0.568 37 H N 1.767 121.001 119.070 0.273 0.000 2.757 37 H HA 0.659 5.211 4.556 -0.006 0.000 0.370 37 H C 1.118 176.609 175.328 0.272 0.000 1.172 37 H CA 0.284 56.447 56.048 0.192 0.000 1.426 37 H CB 0.439 30.247 29.762 0.077 0.000 1.438 37 H HN 0.810 nan 8.280 nan 0.000 0.612 38 S N 1.511 117.187 115.700 -0.039 0.000 2.625 38 S HA -0.039 4.427 4.470 -0.006 0.000 0.258 38 S C 0.982 175.680 174.600 0.165 0.000 1.256 38 S CA -0.252 57.722 58.200 -0.376 0.000 0.983 38 S CB 0.088 62.458 63.200 -1.383 0.000 1.032 38 S HN 0.705 nan 8.310 nan 0.000 0.572 39 F N 0.995 120.912 119.950 -0.056 0.000 2.407 39 F HA 0.044 4.568 4.527 -0.006 0.000 0.299 39 F C 1.789 177.474 175.800 -0.191 0.000 1.097 39 F CA 1.226 59.103 58.000 -0.205 0.000 1.422 39 F CB -0.551 38.340 39.000 -0.180 0.000 1.067 39 F HN 0.543 nan 8.300 nan 0.000 0.539 40 D N 0.636 120.914 120.400 -0.204 0.000 2.133 40 D HA -0.204 4.433 4.640 -0.006 0.000 0.195 40 D C 1.522 177.593 176.300 -0.381 0.000 0.997 40 D CA 1.662 55.499 54.000 -0.271 0.000 0.840 40 D CB -0.337 40.356 40.800 -0.177 0.000 0.947 40 D HN 0.325 nan 8.370 nan 0.000 0.452 41 D N -0.912 119.270 120.400 -0.364 0.000 2.363 41 D HA -0.014 4.622 4.640 -0.006 0.000 0.226 41 D C 1.714 177.649 176.300 -0.609 0.000 1.020 41 D CA 0.038 53.732 54.000 -0.509 0.000 0.892 41 D CB -0.232 40.195 40.800 -0.623 0.000 0.900 41 D HN 0.224 nan 8.370 nan 0.000 0.531 42 C N 0.123 119.100 119.300 -0.537 0.000 2.446 42 C HA 0.015 4.472 4.460 -0.006 0.000 0.279 42 C C 1.110 175.888 174.990 -0.355 0.000 1.366 42 C CA 0.010 58.757 59.018 -0.452 0.000 1.763 42 C CB -0.227 27.028 27.740 -0.808 0.000 1.929 42 C HN 0.010 nan 8.230 nan 0.000 0.509 43 V N 2.788 122.426 119.914 -0.459 0.000 2.304 43 V HA 0.278 4.394 4.120 -0.006 0.000 0.269 43 V C 0.065 175.977 176.094 -0.302 0.000 1.036 43 V CA -0.115 61.995 62.300 -0.316 0.000 0.840 43 V CB 0.043 31.629 31.823 -0.394 0.000 1.036 43 V HN 0.381 nan 8.190 nan 0.000 0.466 44 R N 3.655 123.989 120.500 -0.276 0.000 2.349 44 R HA 0.448 4.784 4.340 -0.006 0.000 0.299 44 R C -0.287 175.793 176.300 -0.366 0.000 1.027 44 R CA -0.681 55.110 56.100 -0.515 0.000 0.958 44 R CB 0.542 30.467 30.300 -0.624 0.000 1.047 44 R HN 0.697 nan 8.270 nan 0.000 0.468 45 Y N -0.840 119.382 120.300 -0.129 0.000 4.177 45 Y HA -0.217 4.329 4.550 -0.006 0.000 0.227 45 Y C -0.294 175.548 175.900 -0.097 0.000 1.154 45 Y CA -0.198 57.827 58.100 -0.126 0.000 1.887 45 Y CB -1.769 36.626 38.460 -0.110 0.000 1.594 45 Y HN 0.452 nan 8.280 nan 0.000 0.668 46 L N 2.339 123.539 121.223 -0.039 0.000 2.288 46 L HA 0.355 4.691 4.340 -0.006 0.000 0.283 46 L C 0.575 177.429 176.870 -0.026 0.000 1.072 46 L CA -0.646 54.188 54.840 -0.010 0.000 0.862 46 L CB -0.014 42.016 42.059 -0.048 0.000 1.245 46 L HN 0.149 nan 8.230 nan 0.000 0.432 47 H N 6.796 125.837 119.070 -0.048 0.000 3.157 47 H HA 0.008 4.560 4.556 -0.006 0.000 0.299 47 H C -1.573 173.733 175.328 -0.036 0.000 0.961 47 H CA -0.316 55.705 56.048 -0.046 0.000 1.428 47 H CB 0.855 30.589 29.762 -0.046 0.000 1.459 47 H HN 0.532 nan 8.280 nan 0.000 0.566 48 P HA -0.052 nan 4.420 nan 0.000 0.227 48 P C 0.875 178.200 177.300 0.042 0.000 1.161 48 P CA 0.714 63.822 63.100 0.015 0.000 0.788 48 P CB 0.582 32.267 31.700 -0.025 0.000 0.822 49 E N 0.354 120.602 120.200 0.079 0.000 2.122 49 E HA 0.009 4.355 4.350 -0.006 0.000 0.190 49 E C 0.862 177.495 176.600 0.055 0.000 0.977 49 E CA 0.409 56.849 56.400 0.066 0.000 0.820 49 E CB -0.308 29.438 29.700 0.077 0.000 0.770 49 E HN 0.362 nan 8.360 nan 0.000 0.462 50 R N 2.015 122.554 120.500 0.065 0.000 2.347 50 R HA 0.067 4.403 4.340 -0.006 0.000 0.304 50 R C 0.739 177.055 176.300 0.028 0.000 1.072 50 R CA -0.028 56.085 56.100 0.022 0.000 0.980 50 R CB 0.677 30.950 30.300 -0.045 0.000 0.986 50 R HN 0.025 nan 8.270 nan 0.000 0.448 51 D N 1.662 122.075 120.400 0.022 0.000 2.348 51 D HA -0.097 4.540 4.640 -0.006 0.000 0.211 51 D C 0.297 176.611 176.300 0.024 0.000 0.998 51 D CA 0.776 54.789 54.000 0.021 0.000 0.873 51 D CB 0.420 41.230 40.800 0.016 0.000 0.925 51 D HN 0.590 nan 8.370 nan 0.000 0.524 52 D N 0.545 120.962 120.400 0.029 0.000 2.395 52 D HA -0.022 4.614 4.640 -0.006 0.000 0.226 52 D C 0.656 176.999 176.300 0.073 0.000 1.146 52 D CA -0.230 53.794 54.000 0.040 0.000 0.830 52 D CB -0.049 40.774 40.800 0.038 0.000 0.958 52 D HN 0.009 nan 8.370 nan 0.000 0.501 53 V N -2.831 117.131 119.914 0.079 0.000 2.881 53 V HA 0.440 4.557 4.120 -0.006 0.000 0.316 53 V C -0.194 175.955 176.094 0.092 0.000 1.070 53 V CA -1.140 61.240 62.300 0.134 0.000 0.976 53 V CB 1.692 33.597 31.823 0.137 0.000 1.038 53 V HN -0.222 nan 8.190 nan 0.000 0.446 54 D N 2.256 122.721 120.400 0.107 0.000 2.571 54 D HA 0.139 4.776 4.640 -0.006 0.000 0.231 54 D C -0.035 176.292 176.300 0.046 0.000 1.133 54 D CA 0.907 54.944 54.000 0.062 0.000 0.862 54 D CB 0.539 41.381 40.800 0.069 0.000 1.179 54 D HN 0.606 nan 8.370 nan 0.000 0.474 55 K N 0.765 121.175 120.400 0.017 0.000 2.221 55 K HA 0.527 4.844 4.320 -0.006 0.000 0.243 55 K C -0.612 175.975 176.600 -0.022 0.000 0.968 55 K CA -1.098 55.188 56.287 -0.003 0.000 0.846 55 K CB 1.868 34.363 32.500 -0.009 0.000 1.141 55 K HN 0.163 nan 8.250 nan 0.000 0.434 56 L N 1.996 123.189 121.223 -0.049 0.000 2.305 56 L HA 0.388 4.724 4.340 -0.006 0.000 0.284 56 L C -1.435 175.377 176.870 -0.097 0.000 1.013 56 L CA -0.475 54.312 54.840 -0.088 0.000 0.819 56 L CB 1.622 43.588 42.059 -0.155 0.000 1.227 56 L HN 0.269 nan 8.230 nan 0.000 0.417 57 V N 6.948 126.802 119.914 -0.100 0.000 2.444 57 V HA 0.521 4.638 4.120 -0.006 0.000 0.294 57 V C -0.115 175.895 176.094 -0.140 0.000 1.022 57 V CA -0.376 61.861 62.300 -0.106 0.000 0.850 57 V CB 1.550 33.322 31.823 -0.085 0.000 0.992 57 V HN 0.624 nan 8.190 nan 0.000 0.426 58 I N 3.529 124.003 120.570 -0.160 0.000 2.509 58 I HA 0.658 4.824 4.170 -0.006 0.000 0.293 58 I C 0.960 176.954 176.117 -0.206 0.000 1.020 58 I CA -0.363 60.824 61.300 -0.187 0.000 1.088 58 I CB 2.069 39.938 38.000 -0.217 0.000 1.267 58 I HN 0.685 nan 8.210 nan 0.000 0.430 59 G N 3.142 111.778 108.800 -0.272 0.000 2.508 59 G HA2 0.301 4.257 3.960 -0.006 0.000 0.278 59 G HA3 0.301 4.257 3.960 -0.006 0.000 0.278 59 G C -0.223 174.588 174.900 -0.148 0.000 1.389 59 G CA -0.387 44.494 45.100 -0.366 0.000 1.050 59 G HN 0.530 nan 8.290 nan 0.000 0.522 60 S N -1.071 114.682 115.700 0.088 0.000 2.572 60 S HA 0.298 4.765 4.470 -0.006 0.000 0.279 60 S C -0.170 174.519 174.600 0.148 0.000 1.341 60 S CA 0.086 58.336 58.200 0.084 0.000 1.043 60 S CB -0.118 63.220 63.200 0.230 0.000 0.887 60 S HN 0.578 nan 8.310 nan 0.000 0.516 61 F N -0.884 119.178 119.950 0.187 0.000 3.074 61 F HA -0.218 4.305 4.527 -0.006 0.000 0.289 61 F C 0.581 176.470 175.800 0.148 0.000 0.863 61 F CA -0.383 57.756 58.000 0.232 0.000 1.121 61 F CB -2.586 36.626 39.000 0.354 0.000 1.169 61 F HN 0.375 nan 8.300 nan 0.000 0.570 62 C N 0.458 119.839 119.300 0.135 0.000 2.405 62 C HA 0.658 5.114 4.460 -0.006 0.000 0.365 62 C C 0.955 175.896 174.990 -0.081 0.000 1.233 62 C CA -0.417 58.632 59.018 0.051 0.000 2.230 62 C CB 1.452 29.177 27.740 -0.025 0.000 2.443 62 C HN 0.426 nan 8.230 nan 0.000 0.556 63 S N 2.350 118.003 115.700 -0.078 0.000 2.640 63 S HA 0.558 5.024 4.470 -0.006 0.000 0.320 63 S C -0.652 173.897 174.600 -0.085 0.000 1.097 63 S CA -0.194 57.783 58.200 -0.371 0.000 1.092 63 S CB 0.277 63.424 63.200 -0.089 0.000 0.988 63 S HN 0.526 nan 8.310 nan 0.000 0.470 64 I N 2.854 123.275 120.570 -0.248 0.000 2.362 64 I HA 0.446 4.612 4.170 -0.006 0.000 0.289 64 I C 0.914 177.172 176.117 0.234 0.000 0.994 64 I CA -0.575 60.798 61.300 0.122 0.000 1.158 64 I CB 1.568 39.703 38.000 0.226 0.000 1.315 64 I HN 0.649 nan 8.210 nan 0.000 0.451 65 G N 3.328 112.268 108.800 0.234 0.000 2.537 65 G HA2 0.227 4.184 3.960 -0.006 0.000 0.273 65 G HA3 0.227 4.184 3.960 -0.006 0.000 0.273 65 G C -0.166 174.851 174.900 0.194 0.000 1.189 65 G CA -0.344 44.870 45.100 0.191 0.000 0.881 65 G HN 0.515 nan 8.290 nan 0.000 0.535 66 S N -0.711 115.037 115.700 0.081 0.000 2.563 66 S HA 0.359 4.825 4.470 -0.006 0.000 0.294 66 S C 1.638 176.148 174.600 -0.150 0.000 1.279 66 S CA 1.176 59.396 58.200 0.033 0.000 1.069 66 S CB -0.123 63.204 63.200 0.211 0.000 0.828 66 S HN 2.110 nan 8.310 nan 0.000 0.497 67 G N 3.050 111.667 108.800 -0.304 0.000 2.187 67 G HA2 -0.209 3.748 3.960 -0.006 0.000 0.261 67 G HA3 -0.209 3.748 3.960 -0.006 0.000 0.261 67 G C 0.330 175.053 174.900 -0.296 0.000 1.000 67 G CA 0.285 44.925 45.100 -0.767 0.000 0.718 67 G HN 1.404 nan 8.290 nan 0.000 0.519 68 A N -1.097 121.676 122.820 -0.077 0.000 2.520 68 A HA 0.544 4.861 4.320 -0.006 0.000 0.235 68 A C 0.564 177.974 177.584 -0.291 0.000 1.065 68 A CA 0.918 52.847 52.037 -0.181 0.000 0.764 68 A CB 0.703 19.643 19.000 -0.100 0.000 1.002 68 A HN 1.273 nan 8.150 nan 0.000 0.502 69 V N 1.695 121.324 119.914 -0.476 0.000 2.604 69 V HA 0.553 4.669 4.120 -0.006 0.000 0.305 69 V C -1.050 174.662 176.094 -0.637 0.000 1.043 69 V CA -0.253 61.805 62.300 -0.403 0.000 0.888 69 V CB 1.496 33.176 31.823 -0.239 0.000 0.995 69 V HN 0.677 nan 8.190 nan 0.000 0.429 70 F N 4.076 123.921 119.950 -0.176 0.000 2.445 70 F HA 0.569 5.092 4.527 -0.006 0.000 0.348 70 F C 0.132 175.864 175.800 -0.114 0.000 1.125 70 F CA -0.736 57.185 58.000 -0.131 0.000 0.983 70 F CB 1.687 40.600 39.000 -0.145 0.000 1.198 70 F HN 0.195 nan 8.300 nan 0.000 0.436 71 M N 5.279 124.913 119.600 0.057 0.000 2.105 71 M HA 0.341 4.817 4.480 -0.006 0.000 0.350 71 M C -0.207 176.150 176.300 0.096 0.000 1.308 71 M CA 0.091 55.433 55.300 0.070 0.000 1.108 71 M CB 0.790 33.421 32.600 0.051 0.000 1.622 71 M HN 0.533 nan 8.290 nan 0.000 0.468 72 M N 1.500 121.170 119.600 0.118 0.000 2.734 72 M HA 0.627 5.103 4.480 -0.006 0.000 0.264 72 M C 1.061 177.453 176.300 0.153 0.000 1.080 72 M CA -0.414 54.955 55.300 0.114 0.000 0.981 72 M CB -0.284 32.364 32.600 0.080 0.000 1.514 72 M HN 0.750 nan 8.290 nan 0.000 0.569 73 A N -0.498 122.415 122.820 0.155 0.000 2.899 73 A HA 0.031 4.347 4.320 -0.006 0.000 0.257 73 A C 1.070 178.830 177.584 0.293 0.000 1.335 73 A CA 1.816 53.952 52.037 0.165 0.000 0.924 73 A CB -2.371 16.636 19.000 0.011 0.000 1.105 73 A HN 2.138 nan 8.150 nan 0.000 0.765 74 G N 0.253 109.179 108.800 0.210 0.000 2.583 74 G HA2 -0.275 3.681 3.960 -0.006 0.000 0.292 74 G HA3 -0.275 3.681 3.960 -0.006 0.000 0.292 74 G C 0.476 175.424 174.900 0.079 0.000 1.203 74 G CA 0.920 46.099 45.100 0.132 0.000 0.987 74 G HN 2.174 nan 8.290 nan 0.000 0.554 75 N N 1.519 120.253 118.700 0.057 0.000 2.521 75 N HA 0.024 4.760 4.740 -0.006 0.000 0.188 75 N C 1.082 176.644 175.510 0.087 0.000 1.146 75 N CA 1.406 54.476 53.050 0.032 0.000 0.893 75 N CB -0.228 38.242 38.487 -0.029 0.000 0.975 75 N HN 1.041 nan 8.380 nan 0.000 0.451 76 Q N -1.229 118.614 119.800 0.073 0.000 2.457 76 Q HA -0.208 4.128 4.340 -0.006 0.000 0.283 76 Q C 0.739 176.590 176.000 -0.249 0.000 1.234 76 Q CA 0.498 56.233 55.803 -0.113 0.000 0.877 76 Q CB -2.119 26.512 28.738 -0.179 0.000 1.250 76 Q HN 0.695 nan 8.270 nan 0.000 0.481 77 G N -0.879 107.850 108.800 -0.119 0.000 2.176 77 G HA2 -0.300 3.656 3.960 -0.006 0.000 0.253 77 G HA3 -0.300 3.656 3.960 -0.006 0.000 0.253 77 G C -0.127 174.606 174.900 -0.278 0.000 0.979 77 G CA 0.349 45.343 45.100 -0.176 0.000 0.641 77 G HN 0.639 nan 8.290 nan 0.000 0.530 78 H N 0.566 119.582 119.070 -0.089 0.000 2.517 78 H HA 0.510 5.062 4.556 -0.006 0.000 0.317 78 H C 0.018 175.257 175.328 -0.150 0.000 1.080 78 H CA -0.492 55.498 56.048 -0.096 0.000 1.301 78 H CB 0.935 30.634 29.762 -0.105 0.000 1.425 78 H HN 0.022 nan 8.280 nan 0.000 0.471 79 R N 2.196 122.648 120.500 -0.079 0.000 2.272 79 R HA 0.085 4.421 4.340 -0.006 0.000 0.323 79 R C 1.089 177.348 176.300 -0.068 0.000 1.002 79 R CA -0.286 55.657 56.100 -0.261 0.000 0.900 79 R CB 1.154 30.988 30.300 -0.778 0.000 1.151 79 R HN 0.761 nan 8.270 nan 0.000 0.507 80 S N 0.890 116.558 115.700 -0.053 0.000 2.419 80 S HA -0.168 4.298 4.470 -0.006 0.000 0.233 80 S C 1.051 175.673 174.600 0.036 0.000 1.016 80 S CA 1.429 59.631 58.200 0.004 0.000 0.974 80 S CB 0.001 63.191 63.200 -0.016 0.000 0.786 80 S HN 0.610 nan 8.310 nan 0.000 0.492 81 D N -1.198 119.206 120.400 0.006 0.000 2.350 81 D HA -0.011 4.625 4.640 -0.006 0.000 0.213 81 D C 0.079 176.533 176.300 0.257 0.000 1.031 81 D CA -0.264 53.783 54.000 0.078 0.000 0.861 81 D CB -0.333 40.486 40.800 0.031 0.000 0.926 81 D HN 0.389 nan 8.370 nan 0.000 0.520 82 W N 1.060 122.384 121.300 0.040 0.000 2.215 82 W HA 0.370 5.028 4.660 -0.003 0.000 0.342 82 W C 1.924 178.482 176.519 0.066 0.000 1.237 82 W CA -1.587 55.790 57.345 0.054 0.000 1.283 82 W CB 0.344 29.848 29.460 0.074 0.000 1.131 82 W HN -0.255 nan 8.180 nan 0.000 0.606 83 I N 0.918 121.649 120.570 0.269 0.000 2.151 83 I HA -0.272 3.894 4.170 -0.006 0.000 0.243 83 I C 1.315 177.555 176.117 0.205 0.000 1.080 83 I CA 1.611 63.014 61.300 0.171 0.000 1.339 83 I CB -0.562 37.494 38.000 0.092 0.000 1.039 83 I HN 0.212 nan 8.210 nan 0.000 0.409 84 S N -0.609 115.265 115.700 0.291 0.000 2.503 84 S HA 0.249 4.715 4.470 -0.006 0.000 0.301 84 S C 0.767 175.560 174.600 0.322 0.000 1.087 84 S CA -0.357 58.025 58.200 0.303 0.000 1.042 84 S CB 1.394 64.831 63.200 0.396 0.000 1.043 84 S HN 0.341 nan 8.310 nan 0.000 0.489 85 T N 2.074 116.761 114.554 0.222 0.000 3.129 85 T HA 0.227 4.573 4.350 -0.006 0.000 0.251 85 T C 0.265 175.079 174.700 0.190 0.000 1.117 85 T CA -0.196 62.026 62.100 0.203 0.000 1.034 85 T CB -0.592 68.361 68.868 0.141 0.000 0.968 85 T HN 0.477 nan 8.240 nan 0.000 0.526 86 F N 4.618 124.489 119.950 -0.131 0.000 2.504 86 F HA 0.367 4.890 4.527 -0.007 0.000 0.369 86 F C -2.084 173.390 175.800 -0.543 0.000 1.082 86 F CA -2.693 55.057 58.000 -0.417 0.000 1.216 86 F CB 1.157 39.672 39.000 -0.809 0.000 1.108 86 F HN -0.032 nan 8.300 nan 0.000 0.554 87 P HA 0.062 nan 4.420 nan 0.000 0.231 87 P C 0.333 177.533 177.300 -0.168 0.000 1.811 87 P CA 0.197 63.082 63.100 -0.359 0.000 1.051 87 P CB -0.470 30.939 31.700 -0.485 0.000 1.951 88 F N 0.207 120.195 119.950 0.064 0.000 2.126 88 F HA -0.152 4.373 4.527 -0.003 0.000 0.299 88 F C 2.164 178.014 175.800 0.085 0.000 1.096 88 F CA 1.351 59.312 58.000 -0.064 0.000 1.255 88 F CB -1.194 37.667 39.000 -0.231 0.000 0.997 88 F HN 0.104 nan 8.300 nan 0.000 0.479 89 F N -0.629 119.421 119.950 0.167 0.000 2.236 89 F HA -0.275 4.247 4.527 -0.008 0.000 0.302 89 F C 1.436 177.058 175.800 -0.297 0.000 1.073 89 F CA 1.513 59.462 58.000 -0.085 0.000 1.336 89 F CB -0.509 38.355 39.000 -0.226 0.000 1.040 89 F HN -0.022 nan 8.300 nan 0.000 0.507 90 Y N -0.925 119.442 120.300 0.112 0.000 2.485 90 Y HA 0.253 4.800 4.550 -0.004 0.000 0.260 90 Y C 0.545 176.441 175.900 -0.007 0.000 1.173 90 Y CA -0.365 57.730 58.100 -0.007 0.000 1.252 90 Y CB -0.218 38.234 38.460 -0.014 0.000 1.123 90 Y HN -0.076 nan 8.280 nan 0.000 0.524 91 Q N 0.674 120.590 119.800 0.193 0.000 2.245 91 Q HA 0.189 4.525 4.340 -0.006 0.000 0.256 91 Q C -1.093 175.062 176.000 0.258 0.000 0.942 91 Q CA -0.539 55.432 55.803 0.281 0.000 0.896 91 Q CB 1.155 30.205 28.738 0.521 0.000 1.272 91 Q HN 0.055 nan 8.270 nan 0.000 0.442 92 D N 2.476 122.969 120.400 0.155 0.000 2.470 92 D HA 0.180 4.816 4.640 -0.006 0.000 0.226 92 D C -1.130 175.171 176.300 0.002 0.000 1.196 92 D CA 0.228 54.263 54.000 0.059 0.000 0.979 92 D CB -0.049 40.772 40.800 0.034 0.000 1.059 92 D HN 0.289 nan 8.370 nan 0.000 0.515 93 N N 2.317 120.984 118.700 -0.056 0.000 2.521 93 N HA 0.009 4.745 4.740 -0.006 0.000 0.269 93 N C -0.320 175.040 175.510 -0.249 0.000 1.079 93 N CA -0.453 52.427 53.050 -0.283 0.000 0.980 93 N CB 1.532 39.552 38.487 -0.779 0.000 1.667 93 N HN 0.140 nan 8.380 nan 0.000 0.498 94 D N 1.505 121.780 120.400 -0.209 0.000 2.234 94 D HA -0.042 4.594 4.640 -0.006 0.000 0.205 94 D C 0.875 177.109 176.300 -0.109 0.000 0.962 94 D CA 0.489 54.419 54.000 -0.117 0.000 0.855 94 D CB 0.063 40.811 40.800 -0.086 0.000 0.951 94 D HN 0.352 nan 8.370 nan 0.000 0.500 95 N N 0.091 118.667 118.700 -0.206 0.000 2.430 95 N HA -0.103 4.634 4.740 -0.006 0.000 0.186 95 N C 0.226 175.802 175.510 0.110 0.000 1.032 95 N CA 0.479 53.453 53.050 -0.127 0.000 0.893 95 N CB -0.186 38.175 38.487 -0.210 0.000 0.957 95 N HN 0.198 nan 8.380 nan 0.000 0.442 96 F N -0.467 119.497 119.950 0.023 0.000 2.647 96 F HA 0.441 4.964 4.527 -0.008 0.000 0.300 96 F C 1.738 177.541 175.800 0.005 0.000 1.106 96 F CA -1.304 56.720 58.000 0.040 0.000 1.313 96 F CB -0.942 38.172 39.000 0.191 0.000 1.007 96 F HN -0.120 nan 8.300 nan 0.000 0.536 97 A N 0.091 122.991 122.820 0.132 0.000 1.948 97 A HA -0.201 4.115 4.320 -0.006 0.000 0.220 97 A C 1.792 179.408 177.584 0.054 0.000 1.177 97 A CA 2.170 54.240 52.037 0.054 0.000 0.636 97 A CB -0.468 18.541 19.000 0.016 0.000 0.815 97 A HN 0.186 nan 8.150 nan 0.000 0.449 98 D N -0.157 120.269 120.400 0.043 0.000 2.340 98 D HA 0.334 4.970 4.640 -0.006 0.000 0.220 98 D C 0.835 177.152 176.300 0.028 0.000 1.039 98 D CA 0.701 54.713 54.000 0.020 0.000 0.866 98 D CB -0.331 40.457 40.800 -0.021 0.000 0.913 98 D HN 0.475 nan 8.370 nan 0.000 0.523 99 A N 1.005 123.871 122.820 0.078 0.000 2.520 99 A HA 0.137 4.453 4.320 -0.006 0.000 0.235 99 A C 0.717 178.418 177.584 0.195 0.000 1.065 99 A CA 0.132 52.236 52.037 0.112 0.000 0.764 99 A CB 0.363 19.512 19.000 0.249 0.000 1.002 99 A HN 0.052 nan 8.150 nan 0.000 0.502 100 R N 0.478 121.030 120.500 0.087 0.000 2.532 100 R HA 0.284 4.621 4.340 -0.006 0.000 0.272 100 R C -0.835 175.528 176.300 0.106 0.000 1.032 100 R CA -0.792 55.353 56.100 0.075 0.000 1.089 100 R CB 0.688 30.970 30.300 -0.029 0.000 1.098 100 R HN 0.788 nan 8.270 nan 0.000 0.526 101 D N 0.621 120.791 120.400 -0.384 0.000 2.358 101 D HA 0.058 4.694 4.640 -0.006 0.000 0.258 101 D C 0.822 177.087 176.300 -0.058 0.000 1.223 101 D CA 0.180 53.688 54.000 -0.820 0.000 0.886 101 D CB 1.131 41.203 40.800 -1.213 0.000 1.120 101 D HN 0.663 nan 8.370 nan 0.000 0.482 102 G N 3.626 112.481 108.800 0.092 0.000 2.880 102 G HA2 -0.093 3.864 3.960 -0.006 0.000 0.209 102 G HA3 -0.093 3.864 3.960 -0.006 0.000 0.209 102 G C 0.571 175.414 174.900 -0.095 0.000 1.157 102 G CA -0.371 44.636 45.100 -0.155 0.000 0.779 102 G HN 0.492 nan 8.290 nan 0.000 0.539 103 F N 3.059 122.971 119.950 -0.063 0.000 2.578 103 F HA 0.414 4.937 4.527 -0.007 0.000 0.376 103 F C -0.168 175.550 175.800 -0.137 0.000 1.085 103 F CA -0.367 57.580 58.000 -0.088 0.000 1.260 103 F CB 0.688 39.690 39.000 0.004 0.000 1.095 103 F HN -0.176 nan 8.300 nan 0.000 0.573 104 T N 7.022 121.217 114.554 -0.598 0.000 2.928 104 T HA 0.445 4.791 4.350 -0.006 0.000 0.296 104 T C -0.282 173.961 174.700 -0.762 0.000 1.000 104 T CA -0.830 60.864 62.100 -0.677 0.000 0.989 104 T CB 1.196 69.847 68.868 -0.363 0.000 1.005 104 T HN 0.538 nan 8.240 nan 0.000 0.442 105 R N 1.017 121.040 120.500 -0.794 0.000 2.679 105 R HA 0.434 4.771 4.340 -0.006 0.000 0.269 105 R C 0.882 177.054 176.300 -0.214 0.000 1.076 105 R CA -0.322 55.529 56.100 -0.415 0.000 1.160 105 R CB 0.350 30.469 30.300 -0.301 0.000 1.054 105 R HN 0.511 nan 8.270 nan 0.000 0.507 106 S N -0.050 115.588 115.700 -0.104 0.000 2.540 106 S HA 0.251 4.718 4.470 -0.006 0.000 0.222 106 S C 0.189 174.759 174.600 -0.051 0.000 1.008 106 S CA 0.409 58.567 58.200 -0.069 0.000 0.939 106 S CB 0.744 63.925 63.200 -0.031 0.000 0.865 106 S HN 0.974 nan 8.310 nan 0.000 0.499 107 G N 1.570 110.343 108.800 -0.045 0.000 2.663 107 G HA2 -0.108 3.848 3.960 -0.006 0.000 0.686 107 G HA3 -0.108 3.848 3.960 -0.006 0.000 0.686 107 G C -1.589 173.303 174.900 -0.012 0.000 1.288 107 G CA -0.911 44.171 45.100 -0.030 0.000 0.836 107 G HN 0.211 nan 8.290 nan 0.000 0.584 108 D N 0.170 120.563 120.400 -0.012 0.000 2.339 108 D HA 0.524 5.160 4.640 -0.006 0.000 0.245 108 D C 0.741 177.036 176.300 -0.008 0.000 1.115 108 D CA 0.479 54.475 54.000 -0.007 0.000 0.917 108 D CB 0.891 41.682 40.800 -0.015 0.000 1.192 108 D HN 0.424 nan 8.370 nan 0.000 0.428 109 T N 2.086 116.639 114.554 -0.001 0.000 2.743 109 T HA 0.368 4.714 4.350 -0.006 0.000 0.293 109 T C 0.088 174.775 174.700 -0.022 0.000 0.945 109 T CA -0.513 61.591 62.100 0.007 0.000 1.030 109 T CB 0.391 69.291 68.868 0.053 0.000 0.912 109 T HN 0.107 nan 8.240 nan 0.000 0.483 110 I N 5.277 125.827 120.570 -0.033 0.000 2.411 110 I HA 0.387 4.553 4.170 -0.006 0.000 0.284 110 I C -0.307 175.762 176.117 -0.080 0.000 1.012 110 I CA -0.831 60.428 61.300 -0.069 0.000 1.119 110 I CB 1.382 39.335 38.000 -0.078 0.000 1.261 110 I HN 0.486 nan 8.210 nan 0.000 0.448 111 I N 5.024 125.536 120.570 -0.096 0.000 2.359 111 I HA 0.425 4.591 4.170 -0.006 0.000 0.294 111 I C 1.027 177.031 176.117 -0.188 0.000 0.987 111 I CA -0.172 61.069 61.300 -0.099 0.000 1.225 111 I CB 1.436 39.412 38.000 -0.040 0.000 1.366 111 I HN 0.556 nan 8.210 nan 0.000 0.466 112 G N 5.585 114.249 108.800 -0.226 0.000 2.489 112 G HA2 0.167 4.124 3.960 -0.006 0.000 0.271 112 G HA3 0.167 4.124 3.960 -0.006 0.000 0.271 112 G C 0.118 174.832 174.900 -0.311 0.000 1.427 112 G CA -0.380 44.550 45.100 -0.284 0.000 1.057 112 G HN 0.614 nan 8.290 nan 0.000 0.532 113 H N -0.847 118.090 119.070 -0.221 0.000 2.551 113 H HA 0.157 4.710 4.556 -0.006 0.000 0.358 113 H C 0.253 175.314 175.328 -0.445 0.000 1.151 113 H CA 0.701 56.382 56.048 -0.612 0.000 1.374 113 H CB 1.127 29.866 29.762 -1.704 0.000 1.473 113 H HN 0.650 nan 8.280 nan 0.000 0.574 114 D N 0.364 120.757 120.400 -0.011 0.000 2.772 114 D HA -0.173 4.463 4.640 -0.006 0.000 0.233 114 D C -1.197 175.165 176.300 0.104 0.000 1.143 114 D CA 0.319 54.423 54.000 0.174 0.000 0.700 114 D CB -1.000 39.988 40.800 0.314 0.000 1.076 114 D HN 0.195 nan 8.370 nan 0.000 0.430 115 V N 1.156 121.111 119.914 0.068 0.000 2.394 115 V HA 0.431 4.548 4.120 -0.006 0.000 0.282 115 V C 0.192 176.402 176.094 0.193 0.000 1.031 115 V CA -0.730 61.618 62.300 0.080 0.000 0.881 115 V CB 1.276 33.104 31.823 0.009 0.000 0.982 115 V HN 0.312 nan 8.190 nan 0.000 0.451 116 W N 7.265 128.568 121.300 0.006 0.000 2.314 116 W HA 0.665 5.321 4.660 -0.006 0.000 0.310 116 W C -0.765 175.752 176.519 -0.003 0.000 1.075 116 W CA -1.775 55.577 57.345 0.011 0.000 1.253 116 W CB 0.906 30.388 29.460 0.036 0.000 1.238 116 W HN 0.397 nan 8.180 nan 0.000 0.440 117 I N 7.096 127.725 120.570 0.098 0.000 2.354 117 I HA 0.312 4.478 4.170 -0.006 0.000 0.286 117 I C 1.176 177.193 176.117 -0.168 0.000 1.007 117 I CA -0.955 60.295 61.300 -0.083 0.000 1.167 117 I CB 0.807 38.830 38.000 0.038 0.000 1.320 117 I HN 0.554 nan 8.210 nan 0.000 0.458 118 G N 3.535 112.112 108.800 -0.370 0.000 2.554 118 G HA2 0.077 4.033 3.960 -0.006 0.000 0.238 118 G HA3 0.077 4.033 3.960 -0.006 0.000 0.238 118 G C 0.274 175.095 174.900 -0.132 0.000 1.259 118 G CA -0.128 44.789 45.100 -0.305 0.000 0.843 118 G HN 0.550 nan 8.290 nan 0.000 0.582 119 T N 0.315 114.836 114.554 -0.055 0.000 2.933 119 T HA 0.064 4.410 4.350 -0.006 0.000 0.306 119 T C 1.047 175.710 174.700 -0.061 0.000 1.045 119 T CA 1.287 63.379 62.100 -0.013 0.000 1.143 119 T CB -0.197 68.697 68.868 0.043 0.000 1.003 119 T HN 0.790 nan 8.240 nan 0.000 0.540 120 E N -0.329 119.816 120.200 -0.092 0.000 3.065 120 E HA -0.262 4.084 4.350 -0.006 0.000 0.277 120 E C 0.236 176.757 176.600 -0.133 0.000 1.008 120 E CA 0.360 56.694 56.400 -0.110 0.000 0.864 120 E CB -1.916 27.772 29.700 -0.021 0.000 1.439 120 E HN 0.837 nan 8.360 nan 0.000 0.445 121 A N 0.709 123.429 122.820 -0.167 0.000 2.386 121 A HA 0.520 4.837 4.320 -0.006 0.000 0.248 121 A C 0.174 177.603 177.584 -0.259 0.000 1.082 121 A CA 0.097 52.016 52.037 -0.197 0.000 0.789 121 A CB 0.586 19.458 19.000 -0.214 0.000 1.025 121 A HN 0.257 nan 8.150 nan 0.000 0.490 122 M N 2.879 122.340 119.600 -0.232 0.000 2.253 122 M HA 0.467 4.943 4.480 -0.006 0.000 0.314 122 M C -1.636 174.523 176.300 -0.235 0.000 1.019 122 M CA -0.671 54.480 55.300 -0.248 0.000 0.932 122 M CB 0.914 33.417 32.600 -0.162 0.000 1.606 122 M HN 0.504 nan 8.290 nan 0.000 0.430 123 I N 5.963 126.358 120.570 -0.290 0.000 2.330 123 I HA 0.311 4.477 4.170 -0.006 0.000 0.289 123 I C 0.072 176.142 176.117 -0.077 0.000 1.001 123 I CA -0.504 60.692 61.300 -0.173 0.000 1.193 123 I CB 1.035 38.940 38.000 -0.159 0.000 1.345 123 I HN 0.771 nan 8.210 nan 0.000 0.461 124 M N 7.231 126.801 119.600 -0.050 0.000 2.202 124 M HA 0.343 4.820 4.480 -0.006 0.000 0.316 124 M C -2.151 174.151 176.300 0.004 0.000 1.138 124 M CA -1.830 53.455 55.300 -0.024 0.000 1.151 124 M CB -0.333 32.247 32.600 -0.033 0.000 1.422 124 M HN 0.148 nan 8.290 nan 0.000 0.471 125 P HA 0.152 nan 4.420 nan 0.000 0.269 125 P C 0.724 178.028 177.300 0.007 0.000 1.209 125 P CA 0.755 63.870 63.100 0.024 0.000 0.776 125 P CB 0.360 32.075 31.700 0.025 0.000 0.876 126 G N 0.896 109.702 108.800 0.011 0.000 2.189 126 G HA2 -0.236 3.721 3.960 -0.006 0.000 0.267 126 G HA3 -0.236 3.721 3.960 -0.006 0.000 0.267 126 G C 0.223 175.118 174.900 -0.009 0.000 0.975 126 G CA 0.216 45.313 45.100 -0.005 0.000 0.644 126 G HN 0.734 nan 8.290 nan 0.000 0.537 127 V N -1.391 118.522 119.914 -0.002 0.000 2.686 127 V HA 0.781 4.898 4.120 -0.006 0.000 0.295 127 V C 0.191 176.277 176.094 -0.013 0.000 1.055 127 V CA -0.659 61.635 62.300 -0.010 0.000 1.050 127 V CB 1.466 33.281 31.823 -0.014 0.000 0.984 127 V HN 0.190 nan 8.190 nan 0.000 0.482 128 K N 5.562 125.946 120.400 -0.026 0.000 2.206 128 K HA 0.686 5.003 4.320 -0.006 0.000 0.264 128 K C -0.745 175.823 176.600 -0.053 0.000 0.967 128 K CA -0.252 56.008 56.287 -0.045 0.000 0.844 128 K CB 1.587 34.056 32.500 -0.052 0.000 1.099 128 K HN 0.797 nan 8.250 nan 0.000 0.441 129 I N 2.544 123.071 120.570 -0.071 0.000 2.382 129 I HA 0.329 4.495 4.170 -0.006 0.000 0.285 129 I C 0.736 176.769 176.117 -0.141 0.000 1.007 129 I CA -0.803 60.451 61.300 -0.078 0.000 1.142 129 I CB 1.902 39.873 38.000 -0.048 0.000 1.289 129 I HN 0.645 nan 8.210 nan 0.000 0.453 130 G N 3.884 112.599 108.800 -0.142 0.000 2.684 130 G HA2 0.126 4.082 3.960 -0.006 0.000 0.255 130 G HA3 0.126 4.082 3.960 -0.006 0.000 0.255 130 G C -0.304 174.440 174.900 -0.261 0.000 1.219 130 G CA -0.278 44.680 45.100 -0.237 0.000 0.901 130 G HN 0.663 nan 8.290 nan 0.000 0.548 131 H N -0.806 118.158 119.070 -0.177 0.000 2.928 131 H HA 0.322 4.874 4.556 -0.006 0.000 0.338 131 H C 1.537 176.518 175.328 -0.578 0.000 1.047 131 H CA 0.760 56.589 56.048 -0.366 0.000 1.435 131 H CB 0.785 30.341 29.762 -0.344 0.000 1.428 131 H HN 0.935 nan 8.280 nan 0.000 0.590 132 G N 1.282 109.822 108.800 -0.434 0.000 2.189 132 G HA2 -0.334 3.622 3.960 -0.006 0.000 0.267 132 G HA3 -0.334 3.622 3.960 -0.006 0.000 0.267 132 G C 0.573 175.275 174.900 -0.329 0.000 0.975 132 G CA 0.077 44.799 45.100 -0.629 0.000 0.644 132 G HN 0.934 nan 8.290 nan 0.000 0.537 133 A N -0.478 122.223 122.820 -0.198 0.000 2.466 133 A HA 0.624 4.940 4.320 -0.006 0.000 0.238 133 A C 0.383 177.960 177.584 -0.012 0.000 1.074 133 A CA 0.556 52.546 52.037 -0.077 0.000 0.774 133 A CB 0.314 19.268 19.000 -0.076 0.000 1.015 133 A HN 0.881 nan 8.150 nan 0.000 0.498 134 I N 2.137 122.688 120.570 -0.031 0.000 2.436 134 I HA 0.278 4.444 4.170 -0.006 0.000 0.289 134 I C -0.827 175.193 176.117 -0.161 0.000 1.010 134 I CA -0.429 60.841 61.300 -0.051 0.000 1.098 134 I CB 1.677 39.662 38.000 -0.025 0.000 1.266 134 I HN 0.370 nan 8.210 nan 0.000 0.434 135 I N 5.738 126.182 120.570 -0.211 0.000 2.354 135 I HA 0.418 4.584 4.170 -0.006 0.000 0.286 135 I C 0.727 176.654 176.117 -0.316 0.000 1.007 135 I CA -0.548 60.618 61.300 -0.223 0.000 1.167 135 I CB 1.064 38.961 38.000 -0.172 0.000 1.320 135 I HN 0.549 nan 8.210 nan 0.000 0.458 136 A N 5.117 127.765 122.820 -0.287 0.000 2.448 136 A HA 0.334 4.651 4.320 -0.006 0.000 0.239 136 A C 0.790 178.220 177.584 -0.257 0.000 1.080 136 A CA -0.079 51.777 52.037 -0.302 0.000 0.779 136 A CB 0.037 18.902 19.000 -0.226 0.000 1.026 136 A HN 0.740 nan 8.150 nan 0.000 0.499 137 S N 1.457 117.011 115.700 -0.244 0.000 2.558 137 S HA 0.204 4.670 4.470 -0.006 0.000 0.287 137 S C 0.944 175.460 174.600 -0.140 0.000 1.321 137 S CA -0.010 58.086 58.200 -0.174 0.000 1.048 137 S CB 0.225 63.347 63.200 -0.130 0.000 0.844 137 S HN 0.732 nan 8.310 nan 0.000 0.512 138 R N -0.822 119.606 120.500 -0.120 0.000 4.016 138 R HA -0.151 4.186 4.340 -0.006 0.000 0.385 138 R C -0.056 176.177 176.300 -0.111 0.000 1.158 138 R CA 0.705 56.743 56.100 -0.102 0.000 1.117 138 R CB -2.689 27.564 30.300 -0.078 0.000 1.635 138 R HN 0.656 nan 8.270 nan 0.000 0.560 139 S N 0.501 116.121 115.700 -0.133 0.000 2.558 139 S HA 0.169 4.636 4.470 -0.006 0.000 0.288 139 S C 0.609 175.133 174.600 -0.125 0.000 1.318 139 S CA -0.066 58.056 58.200 -0.130 0.000 1.056 139 S CB 1.270 64.379 63.200 -0.151 0.000 0.853 139 S HN 0.134 nan 8.310 nan 0.000 0.505 140 V N 4.654 124.504 119.914 -0.105 0.000 2.334 140 V HA 0.262 4.378 4.120 -0.006 0.000 0.281 140 V C -0.211 175.827 176.094 -0.093 0.000 1.016 140 V CA -0.659 61.581 62.300 -0.100 0.000 0.832 140 V CB 1.352 33.127 31.823 -0.081 0.000 0.999 140 V HN 0.645 nan 8.190 nan 0.000 0.439 141 V N 5.009 124.862 119.914 -0.101 0.000 2.334 141 V HA 0.215 4.331 4.120 -0.006 0.000 0.267 141 V C 1.325 177.380 176.094 -0.066 0.000 1.040 141 V CA 0.407 62.655 62.300 -0.086 0.000 0.866 141 V CB 1.035 32.802 31.823 -0.094 0.000 1.019 141 V HN 1.038 nan 8.190 nan 0.000 0.468 142 T N 1.300 115.821 114.554 -0.055 0.000 3.014 142 T HA 0.306 4.652 4.350 -0.006 0.000 0.250 142 T C 0.537 175.216 174.700 -0.036 0.000 1.060 142 T CA 0.107 62.180 62.100 -0.044 0.000 1.040 142 T CB 0.302 69.145 68.868 -0.042 0.000 0.971 142 T HN 0.499 nan 8.240 nan 0.000 0.497 143 K N 0.947 121.327 120.400 -0.034 0.000 2.480 143 K HA 0.471 4.787 4.320 -0.006 0.000 0.258 143 K C -1.543 175.042 176.600 -0.026 0.000 0.990 143 K CA -1.071 55.200 56.287 -0.026 0.000 0.857 143 K CB 1.457 33.944 32.500 -0.021 0.000 1.384 143 K HN -0.052 nan 8.250 nan 0.000 0.446 144 D N 1.164 121.552 120.400 -0.020 0.000 2.506 144 D HA 0.028 4.664 4.640 -0.006 0.000 0.234 144 D C -0.546 175.745 176.300 -0.015 0.000 1.143 144 D CA 0.283 54.272 54.000 -0.019 0.000 0.871 144 D CB 0.571 41.364 40.800 -0.012 0.000 1.190 144 D HN 0.012 nan 8.370 nan 0.000 0.459 145 V N 1.727 121.627 119.914 -0.023 0.000 2.398 145 V HA 0.558 4.675 4.120 -0.006 0.000 0.286 145 V C 0.625 176.723 176.094 0.007 0.000 1.026 145 V CA -1.001 61.287 62.300 -0.020 0.000 0.868 145 V CB 1.359 33.152 31.823 -0.050 0.000 0.982 145 V HN 0.689 nan 8.190 nan 0.000 0.443 146 A N 7.139 129.999 122.820 0.068 0.000 2.313 146 A HA 0.676 4.993 4.320 -0.006 0.000 0.261 146 A C -2.448 175.243 177.584 0.179 0.000 1.090 146 A CA -1.382 50.745 52.037 0.150 0.000 0.807 146 A CB -0.147 19.023 19.000 0.284 0.000 1.055 146 A HN 0.673 nan 8.150 nan 0.000 0.492 147 P HA 0.192 nan 4.420 nan 0.000 0.265 147 P C -0.681 176.892 177.300 0.455 0.000 1.193 147 P CA 0.812 64.053 63.100 0.235 0.000 0.765 147 P CB -0.119 31.790 31.700 0.348 0.000 0.823 148 Y N -1.618 118.851 120.300 0.282 0.000 4.753 148 Y HA -0.269 4.277 4.550 -0.006 0.000 0.232 148 Y C 0.813 176.856 175.900 0.239 0.000 1.029 148 Y CA 0.862 59.143 58.100 0.302 0.000 1.996 148 Y CB -2.145 36.566 38.460 0.417 0.000 1.602 148 Y HN 0.418 nan 8.280 nan 0.000 0.621 149 E N 0.742 121.051 120.200 0.181 0.000 2.354 149 E HA 0.456 4.803 4.350 -0.006 0.000 0.269 149 E C -0.522 175.956 176.600 -0.202 0.000 1.036 149 E CA -0.340 55.952 56.400 -0.181 0.000 0.876 149 E CB 0.837 30.394 29.700 -0.239 0.000 1.009 149 E HN 0.074 nan 8.360 nan 0.000 0.416 150 V N 5.353 125.066 119.914 -0.334 0.000 2.435 150 V HA 0.394 4.510 4.120 -0.006 0.000 0.290 150 V C -0.014 175.869 176.094 -0.352 0.000 1.030 150 V CA -0.510 61.619 62.300 -0.284 0.000 0.881 150 V CB 1.092 32.769 31.823 -0.243 0.000 0.983 150 V HN 0.547 nan 8.190 nan 0.000 0.445 151 V N 1.852 121.613 119.914 -0.254 0.000 3.114 151 V HA 1.143 5.259 4.120 -0.006 0.000 0.308 151 V C -0.168 175.816 176.094 -0.184 0.000 1.168 151 V CA -0.085 62.084 62.300 -0.218 0.000 1.015 151 V CB 1.844 33.569 31.823 -0.162 0.000 1.050 151 V HN 1.169 nan 8.190 nan 0.000 0.433 152 G N -0.246 108.462 108.800 -0.152 0.000 2.559 152 G HA2 0.743 4.700 3.960 -0.006 0.000 0.291 152 G HA3 0.743 4.700 3.960 -0.006 0.000 0.291 152 G C -0.558 174.277 174.900 -0.108 0.000 1.424 152 G CA 0.187 45.204 45.100 -0.138 0.000 0.786 152 G HN 2.156 nan 8.290 nan 0.000 0.485 153 S N -1.743 113.898 115.700 -0.099 0.000 4.064 153 S HA -0.043 4.423 4.470 -0.006 0.000 0.651 153 S C -0.917 173.638 174.600 -0.076 0.000 1.268 153 S CA 0.480 58.633 58.200 -0.079 0.000 1.421 153 S CB -0.622 62.538 63.200 -0.066 0.000 0.335 153 S HN 2.237 nan 8.310 nan 0.000 1.550 154 N N 2.100 120.762 118.700 -0.063 0.000 2.607 154 N HA 0.539 5.276 4.740 -0.006 0.000 0.271 154 N C -2.527 172.954 175.510 -0.048 0.000 1.142 154 N CA -1.247 51.767 53.050 -0.059 0.000 0.810 154 N CB 1.064 39.516 38.487 -0.059 0.000 1.306 154 N HN 0.595 nan 8.380 nan 0.000 0.536 155 P HA 0.337 nan 4.420 nan 0.000 0.274 155 P C -0.528 176.739 177.300 -0.055 0.000 1.231 155 P CA -0.566 62.504 63.100 -0.050 0.000 0.790 155 P CB 0.856 32.531 31.700 -0.042 0.000 0.951 156 A N 2.783 125.564 122.820 -0.065 0.000 2.520 156 A HA 0.330 4.646 4.320 -0.006 0.000 0.245 156 A C 0.646 178.194 177.584 -0.060 0.000 1.072 156 A CA 0.053 52.045 52.037 -0.075 0.000 0.761 156 A CB -0.293 18.653 19.000 -0.089 0.000 1.004 156 A HN 0.658 nan 8.150 nan 0.000 0.499 157 K N 2.350 122.714 120.400 -0.061 0.000 2.378 157 K HA 0.439 4.755 4.320 -0.006 0.000 0.244 157 K C -0.413 176.162 176.600 -0.040 0.000 1.039 157 K CA -0.895 55.373 56.287 -0.032 0.000 0.863 157 K CB 0.823 33.315 32.500 -0.015 0.000 1.326 157 K HN 0.703 nan 8.250 nan 0.000 0.460 158 H N 1.264 120.276 119.070 -0.098 0.000 3.004 158 H HA 0.049 4.601 4.556 -0.006 0.000 0.316 158 H C 0.195 175.448 175.328 -0.124 0.000 1.014 158 H CA 0.678 56.644 56.048 -0.137 0.000 1.454 158 H CB 0.506 30.194 29.762 -0.123 0.000 1.472 158 H HN 0.615 nan 8.280 nan 0.000 0.571 159 I N 3.545 123.755 120.570 -0.600 0.000 2.810 159 I HA 0.098 4.265 4.170 -0.006 0.000 0.262 159 I C 0.708 176.532 176.117 -0.489 0.000 1.131 159 I CA 0.420 61.480 61.300 -0.400 0.000 1.453 159 I CB 0.330 38.167 38.000 -0.272 0.000 1.161 159 I HN 0.429 nan 8.210 nan 0.000 0.444 160 K N -0.214 119.653 120.400 -0.888 0.000 2.703 160 K HA 0.298 4.615 4.320 -0.006 0.000 0.285 160 K C -1.895 174.410 176.600 -0.491 0.000 1.014 160 K CA -0.610 55.447 56.287 -0.383 0.000 0.858 160 K CB 1.452 33.835 32.500 -0.196 0.000 1.467 160 K HN -0.238 nan 8.250 nan 0.000 0.383 161 F N 1.813 121.776 119.950 0.022 0.000 2.399 161 F HA 0.451 4.975 4.527 -0.006 0.000 0.328 161 F C 1.691 177.459 175.800 -0.054 0.000 1.084 161 F CA -0.447 57.584 58.000 0.053 0.000 1.053 161 F CB 1.309 40.395 39.000 0.144 0.000 1.209 161 F HN 0.481 nan 8.300 nan 0.000 0.502 162 R N 0.724 121.267 120.500 0.072 0.000 2.189 162 R HA 0.085 4.421 4.340 -0.006 0.000 0.218 162 R C -0.887 174.974 176.300 -0.732 0.000 1.074 162 R CA 0.999 56.833 56.100 -0.443 0.000 0.991 162 R CB 0.080 29.982 30.300 -0.663 0.000 0.883 162 R HN 0.385 nan 8.270 nan 0.000 0.457 163 F N -2.250 117.827 119.950 0.211 0.000 2.779 163 F HA 0.164 4.688 4.527 -0.006 0.000 0.316 163 F C 0.054 175.878 175.800 0.040 0.000 1.164 163 F CA -1.491 56.557 58.000 0.081 0.000 0.924 163 F CB 0.658 39.646 39.000 -0.021 0.000 1.348 163 F HN -0.239 nan 8.300 nan 0.000 0.467 164 S N -0.292 115.532 115.700 0.208 0.000 2.600 164 S HA 0.168 4.634 4.470 -0.006 0.000 0.265 164 S C 0.310 174.896 174.600 -0.025 0.000 1.325 164 S CA -0.353 57.880 58.200 0.055 0.000 1.002 164 S CB 0.811 64.028 63.200 0.029 0.000 0.921 164 S HN 0.557 nan 8.310 nan 0.000 0.554 165 D N 0.616 120.966 120.400 -0.084 0.000 2.123 165 D HA -0.088 4.548 4.640 -0.006 0.000 0.196 165 D C 1.903 178.145 176.300 -0.098 0.000 0.992 165 D CA 0.955 54.883 54.000 -0.120 0.000 0.833 165 D CB -0.524 40.203 40.800 -0.122 0.000 0.954 165 D HN 0.356 nan 8.370 nan 0.000 0.455 166 V N 0.723 120.583 119.914 -0.091 0.000 2.379 166 V HA -0.181 3.935 4.120 -0.006 0.000 0.245 166 V C 2.235 178.220 176.094 -0.181 0.000 1.044 166 V CA 1.469 63.698 62.300 -0.119 0.000 1.036 166 V CB -0.404 31.359 31.823 -0.101 0.000 0.664 166 V HN 0.189 nan 8.190 nan 0.000 0.453 167 E N 0.059 120.155 120.200 -0.172 0.000 2.051 167 E HA -0.209 4.137 4.350 -0.006 0.000 0.192 167 E C 2.193 178.603 176.600 -0.316 0.000 0.991 167 E CA 1.603 57.845 56.400 -0.265 0.000 0.799 167 E CB -0.229 29.321 29.700 -0.251 0.000 0.748 167 E HN 0.543 nan 8.360 nan 0.000 0.449 168 I N 1.209 121.650 120.570 -0.216 0.000 2.118 168 I HA -0.336 3.830 4.170 -0.006 0.000 0.241 168 I C 2.602 178.635 176.117 -0.140 0.000 1.070 168 I CA 1.180 62.350 61.300 -0.217 0.000 1.327 168 I CB -0.421 37.555 38.000 -0.039 0.000 1.034 168 I HN 0.104 nan 8.210 nan 0.000 0.405 169 A N 0.631 123.385 122.820 -0.111 0.000 1.927 169 A HA -0.286 4.030 4.320 -0.006 0.000 0.220 169 A C 2.352 179.849 177.584 -0.146 0.000 1.185 169 A CA 2.196 54.183 52.037 -0.084 0.000 0.639 169 A CB -0.701 18.248 19.000 -0.084 0.000 0.820 169 A HN 0.412 nan 8.150 nan 0.000 0.451 170 M N -0.961 118.457 119.600 -0.303 0.000 2.132 170 M HA -0.069 4.408 4.480 -0.006 0.000 0.263 170 M C 2.155 178.309 176.300 -0.243 0.000 1.065 170 M CA 1.312 56.316 55.300 -0.492 0.000 1.122 170 M CB -0.494 31.617 32.600 -0.814 0.000 1.365 170 M HN 0.362 nan 8.290 nan 0.000 0.411 171 L N 0.058 121.134 121.223 -0.244 0.000 2.056 171 L HA -0.184 4.152 4.340 -0.006 0.000 0.207 171 L C 2.354 179.148 176.870 -0.125 0.000 1.078 171 L CA 1.014 55.737 54.840 -0.194 0.000 0.749 171 L CB -0.585 41.325 42.059 -0.248 0.000 0.901 171 L HN 0.327 nan 8.230 nan 0.000 0.433 172 L N -0.684 120.550 121.223 0.019 0.000 2.093 172 L HA -0.196 4.140 4.340 -0.006 0.000 0.208 172 L C 2.596 179.475 176.870 0.015 0.000 1.085 172 L CA 1.161 56.091 54.840 0.150 0.000 0.755 172 L CB -0.465 41.740 42.059 0.242 0.000 0.904 172 L HN 0.342 nan 8.230 nan 0.000 0.435 173 E N 0.717 120.895 120.200 -0.036 0.000 2.046 173 E HA -0.229 4.117 4.350 -0.006 0.000 0.190 173 E C 2.312 178.724 176.600 -0.314 0.000 0.982 173 E CA 1.454 57.838 56.400 -0.027 0.000 0.800 173 E CB -0.015 29.765 29.700 0.134 0.000 0.756 173 E HN 0.519 nan 8.360 nan 0.000 0.449 174 M N -0.790 118.424 119.600 -0.643 0.000 2.319 174 M HA 0.171 4.647 4.480 -0.006 0.000 0.265 174 M C 1.097 176.952 176.300 -0.742 0.000 1.068 174 M CA 1.343 55.885 55.300 -1.265 0.000 1.118 174 M CB -0.155 31.683 32.600 -1.270 0.000 1.395 174 M HN -0.031 nan 8.290 nan 0.000 0.435 175 A N 2.404 124.692 122.820 -0.887 0.000 2.415 175 A HA -0.172 4.144 4.320 -0.006 0.000 0.292 175 A C 0.834 177.275 177.584 -1.905 0.000 1.452 175 A CA 1.045 52.163 52.037 -1.531 0.000 0.750 175 A CB -2.707 15.845 19.000 -0.748 0.000 1.099 175 A HN 0.995 nan 8.150 nan 0.000 0.391 176 W N -0.207 119.893 121.300 -2.000 0.000 2.308 176 W HA -0.288 4.368 4.660 -0.006 0.000 0.301 176 W C 1.523 177.210 176.519 -1.387 0.000 1.220 176 W CA 1.958 57.831 57.345 -2.453 0.000 1.240 176 W CB -1.546 26.663 29.460 -2.086 0.000 1.142 176 W HN 1.023 nan 8.180 nan 0.000 0.521 177 W N 2.096 122.473 121.300 -1.539 0.000 2.341 177 W HA -0.127 4.530 4.660 -0.006 0.000 0.283 177 W C 1.324 177.604 176.519 -0.399 0.000 1.215 177 W CA 1.471 58.193 57.345 -1.038 0.000 1.211 177 W CB -1.931 26.770 29.460 -1.266 0.000 1.131 177 W HN -0.200 nan 8.180 nan 0.000 0.552 178 N N -0.774 117.683 118.700 -0.406 0.000 2.280 178 N HA -0.030 4.706 4.740 -0.006 0.000 0.192 178 N C -0.038 175.549 175.510 0.127 0.000 1.109 178 N CA 0.083 53.105 53.050 -0.046 0.000 0.855 178 N CB -0.403 38.072 38.487 -0.019 0.000 0.974 178 N HN 0.012 nan 8.380 nan 0.000 0.482 179 W N 3.062 124.346 121.300 -0.027 0.000 2.148 179 W HA 0.170 4.826 4.660 -0.006 0.000 0.347 179 W C -1.593 174.887 176.519 -0.064 0.000 1.288 179 W CA -1.913 55.422 57.345 -0.017 0.000 1.252 179 W CB -1.022 28.564 29.460 0.211 0.000 1.156 179 W HN -0.029 nan 8.180 nan 0.000 0.580 180 P HA -0.110 nan 4.420 nan 0.000 0.266 180 P C 0.773 178.152 177.300 0.132 0.000 1.193 180 P CA 0.294 63.339 63.100 -0.091 0.000 0.770 180 P CB 0.598 32.051 31.700 -0.413 0.000 0.836 181 E N 1.971 122.259 120.200 0.147 0.000 2.130 181 E HA -0.248 4.098 4.350 -0.006 0.000 0.196 181 E C 1.674 178.407 176.600 0.222 0.000 0.998 181 E CA 2.042 58.564 56.400 0.203 0.000 0.806 181 E CB -0.146 29.653 29.700 0.165 0.000 0.738 181 E HN 0.530 nan 8.360 nan 0.000 0.459 182 S N -0.314 115.505 115.700 0.199 0.000 2.356 182 S HA -0.180 4.286 4.470 -0.006 0.000 0.223 182 S C 1.716 176.537 174.600 0.367 0.000 1.032 182 S CA 1.038 59.383 58.200 0.242 0.000 1.005 182 S CB -0.884 62.452 63.200 0.226 0.000 0.867 182 S HN 0.440 nan 8.310 nan 0.000 0.449 183 W N 1.519 122.876 121.300 0.095 0.000 2.363 183 W HA 0.149 4.805 4.660 -0.006 0.000 0.296 183 W C 2.290 178.951 176.519 0.236 0.000 1.212 183 W CA -0.033 57.366 57.345 0.090 0.000 1.260 183 W CB -1.405 28.056 29.460 0.001 0.000 1.131 183 W HN 0.355 nan 8.180 nan 0.000 0.530 184 L N 1.236 122.791 121.223 0.554 0.000 1.994 184 L HA -0.188 4.148 4.340 -0.006 0.000 0.208 184 L C 2.521 179.532 176.870 0.236 0.000 1.071 184 L CA 2.259 57.350 54.840 0.419 0.000 0.745 184 L CB -0.975 41.295 42.059 0.352 0.000 0.892 184 L HN -0.077 nan 8.230 nan 0.000 0.431 185 K N -0.735 119.784 120.400 0.199 0.000 2.103 185 K HA -0.246 4.070 4.320 -0.006 0.000 0.207 185 K C 2.127 178.782 176.600 0.092 0.000 1.048 185 K CA 1.750 58.111 56.287 0.123 0.000 0.930 185 K CB -0.175 32.395 32.500 0.117 0.000 0.716 185 K HN 0.462 nan 8.250 nan 0.000 0.444 186 E N -0.232 120.035 120.200 0.111 0.000 2.274 186 E HA -0.049 4.297 4.350 -0.006 0.000 0.194 186 E C 0.945 177.571 176.600 0.043 0.000 0.996 186 E CA 0.559 56.991 56.400 0.054 0.000 0.840 186 E CB 0.248 29.963 29.700 0.024 0.000 0.772 186 E HN 0.175 nan 8.360 nan 0.000 0.491 187 S N 0.320 116.082 115.700 0.103 0.000 2.575 187 S HA 0.024 4.490 4.470 -0.006 0.000 0.215 187 S C 1.353 175.948 174.600 -0.008 0.000 0.966 187 S CA -0.280 57.977 58.200 0.096 0.000 0.911 187 S CB 0.055 63.440 63.200 0.308 0.000 0.780 187 S HN 0.162 nan 8.310 nan 0.000 0.514 188 M N 2.088 121.678 119.600 -0.017 0.000 2.073 188 M HA -0.145 4.331 4.480 -0.006 0.000 0.258 188 M C 1.932 178.185 176.300 -0.079 0.000 1.070 188 M CA 1.753 57.016 55.300 -0.063 0.000 1.103 188 M CB -0.986 31.596 32.600 -0.030 0.000 1.321 188 M HN 0.240 nan 8.290 nan 0.000 0.405 189 Q N -1.780 117.989 119.800 -0.052 0.000 2.224 189 Q HA -0.115 4.222 4.340 -0.006 0.000 0.203 189 Q C 2.246 178.208 176.000 -0.064 0.000 0.970 189 Q CA 1.674 57.446 55.803 -0.052 0.000 0.865 189 Q CB -0.143 28.573 28.738 -0.037 0.000 0.922 189 Q HN 0.486 nan 8.270 nan 0.000 0.445 190 S N -0.305 115.355 115.700 -0.066 0.000 2.395 190 S HA 0.026 4.492 4.470 -0.006 0.000 0.225 190 S C 1.660 176.188 174.600 -0.120 0.000 1.027 190 S CA 0.492 58.651 58.200 -0.067 0.000 0.965 190 S CB 0.027 63.207 63.200 -0.034 0.000 0.812 190 S HN 0.299 nan 8.310 nan 0.000 0.482 191 L N 0.584 121.692 121.223 -0.191 0.000 2.141 191 L HA -0.019 4.317 4.340 -0.006 0.000 0.209 191 L C 1.200 177.930 176.870 -0.233 0.000 1.094 191 L CA 0.522 55.165 54.840 -0.328 0.000 0.763 191 L CB -0.345 41.391 42.059 -0.537 0.000 0.908 191 L HN 0.343 nan 8.230 nan 0.000 0.437 192 C N 0.590 119.797 119.300 -0.156 0.000 2.554 192 C HA 0.276 4.733 4.460 -0.006 0.000 0.434 192 C C 1.102 176.054 174.990 -0.063 0.000 1.316 192 C CA -0.429 58.530 59.018 -0.099 0.000 1.671 192 C CB -2.120 25.572 27.740 -0.080 0.000 2.172 192 C HN 0.501 nan 8.230 nan 0.000 0.601 193 S N -1.079 114.584 115.700 -0.062 0.000 2.625 193 S HA 0.429 4.896 4.470 -0.006 0.000 0.271 193 S C 0.295 174.886 174.600 -0.016 0.000 1.161 193 S CA 0.025 58.205 58.200 -0.033 0.000 0.820 193 S CB 1.319 64.495 63.200 -0.041 0.000 1.137 193 S HN 0.216 nan 8.310 nan 0.000 0.470 194 S N -0.103 115.601 115.700 0.006 0.000 2.575 194 S HA 0.147 4.614 4.470 -0.006 0.000 0.215 194 S C 0.206 174.789 174.600 -0.029 0.000 0.966 194 S CA 0.242 58.461 58.200 0.031 0.000 0.911 194 S CB -0.608 62.633 63.200 0.068 0.000 0.780 194 S HN 0.688 nan 8.310 nan 0.000 0.514 195 D N 2.358 122.732 120.400 -0.044 0.000 2.551 195 D HA 0.133 4.770 4.640 -0.006 0.000 0.223 195 D C 1.316 177.569 176.300 -0.079 0.000 1.144 195 D CA -0.239 53.730 54.000 -0.050 0.000 1.025 195 D CB -0.354 40.430 40.800 -0.027 0.000 1.085 195 D HN 0.223 nan 8.370 nan 0.000 0.506 196 I N 1.195 121.679 120.570 -0.144 0.000 2.113 196 I HA -0.208 3.958 4.170 -0.006 0.000 0.238 196 I C 2.190 178.278 176.117 -0.048 0.000 1.070 196 I CA 1.009 62.202 61.300 -0.178 0.000 1.332 196 I CB -0.868 36.928 38.000 -0.340 0.000 1.044 196 I HN 0.477 nan 8.210 nan 0.000 0.402 197 E N 0.969 121.145 120.200 -0.040 0.000 2.097 197 E HA -0.221 4.125 4.350 -0.006 0.000 0.196 197 E C 2.253 178.914 176.600 0.102 0.000 1.000 197 E CA 1.615 58.039 56.400 0.041 0.000 0.804 197 E CB -0.255 29.454 29.700 0.014 0.000 0.740 197 E HN 0.536 nan 8.360 nan 0.000 0.454 198 G N 1.451 110.280 108.800 0.049 0.000 2.545 198 G HA2 -0.306 3.651 3.960 -0.006 0.000 0.217 198 G HA3 -0.306 3.651 3.960 -0.006 0.000 0.217 198 G C 1.482 176.427 174.900 0.075 0.000 1.218 198 G CA 0.985 46.111 45.100 0.043 0.000 0.787 198 G HN 0.311 nan 8.290 nan 0.000 0.571 199 L N -0.510 120.762 121.223 0.081 0.000 2.042 199 L HA -0.090 4.246 4.340 -0.006 0.000 0.210 199 L C 2.526 179.538 176.870 0.237 0.000 1.076 199 L CA 1.958 56.878 54.840 0.133 0.000 0.749 199 L CB -0.824 41.305 42.059 0.116 0.000 0.893 199 L HN 0.383 nan 8.230 nan 0.000 0.432 200 Y N -0.408 119.964 120.300 0.120 0.000 2.097 200 Y HA -0.281 4.265 4.550 -0.006 0.000 0.282 200 Y C 2.263 178.326 175.900 0.271 0.000 1.152 200 Y CA 2.218 60.442 58.100 0.206 0.000 1.136 200 Y CB -0.422 38.096 38.460 0.096 0.000 0.975 200 Y HN 0.188 nan 8.280 nan 0.000 0.498 201 L N 0.246 121.547 121.223 0.130 0.000 2.046 201 L HA -0.242 4.095 4.340 -0.006 0.000 0.208 201 L C 2.441 179.259 176.870 -0.086 0.000 1.077 201 L CA 1.617 56.447 54.840 -0.017 0.000 0.747 201 L CB -0.841 41.245 42.059 0.045 0.000 0.896 201 L HN 0.298 nan 8.230 nan 0.000 0.432 202 N N -0.064 118.610 118.700 -0.043 0.000 2.104 202 N HA -0.285 4.451 4.740 -0.006 0.000 0.190 202 N C 1.700 177.089 175.510 -0.201 0.000 1.024 202 N CA 1.658 54.637 53.050 -0.119 0.000 0.853 202 N CB -0.392 38.040 38.487 -0.092 0.000 1.008 202 N HN 0.448 nan 8.380 nan 0.000 0.424 203 W N 1.462 122.579 121.300 -0.304 0.000 2.355 203 W HA -0.096 4.560 4.660 -0.006 0.000 0.309 203 W C 2.278 178.593 176.519 -0.340 0.000 1.206 203 W CA 1.711 58.828 57.345 -0.379 0.000 1.284 203 W CB -0.580 28.797 29.460 -0.137 0.000 1.145 203 W HN 0.161 nan 8.180 nan 0.000 0.502 204 Q N 0.005 119.443 119.800 -0.603 0.000 2.077 204 Q HA -0.258 4.079 4.340 -0.006 0.000 0.206 204 Q C 2.479 178.128 176.000 -0.585 0.000 0.989 204 Q CA 2.776 58.104 55.803 -0.793 0.000 0.853 204 Q CB -0.572 27.868 28.738 -0.496 0.000 0.907 204 Q HN 0.476 nan 8.270 nan 0.000 0.418 205 S N -0.145 115.307 115.700 -0.414 0.000 2.428 205 S HA -0.072 4.394 4.470 -0.006 0.000 0.230 205 S C 1.654 176.042 174.600 -0.354 0.000 1.014 205 S CA 0.768 58.775 58.200 -0.321 0.000 0.957 205 S CB 0.017 63.075 63.200 -0.237 0.000 0.784 205 S HN 0.209 nan 8.310 nan 0.000 0.499 206 K N 0.742 120.852 120.400 -0.483 0.000 2.186 206 K HA 0.300 4.616 4.320 -0.006 0.000 0.202 206 K C 2.027 178.433 176.600 -0.324 0.000 1.052 206 K CA 0.860 56.847 56.287 -0.499 0.000 0.965 206 K CB -0.102 31.841 32.500 -0.929 0.000 0.746 206 K HN 0.480 nan 8.250 nan 0.000 0.457 207 A N 0.715 123.236 122.820 -0.498 0.000 2.229 207 A HA 0.128 4.445 4.320 -0.006 0.000 0.211 207 A C 0.546 177.913 177.584 -0.362 0.000 1.193 207 A CA -0.096 51.729 52.037 -0.354 0.000 0.879 207 A CB 0.305 18.960 19.000 -0.574 0.000 0.911 207 A HN -0.027 nan 8.150 nan 0.000 0.492 208 R N 0.000 120.243 120.500 -0.428 0.000 2.786 208 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 208 R CA 0.000 55.927 56.100 -0.288 0.000 0.921 208 R CB 0.000 30.105 30.300 -0.326 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535