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 1rkc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPVFHTRTIE SILEPVAQQI SHLVIMHEEG EVDGKAIPDL TAPVAAVQAA DATA SEQUENCE VSNLVRVGKE TVQTTEDQIL KRDMPPAFIK VENACTKLVQ AAQMLQSDPY DATA SEQUENCE SVPARDYLID GSRGILSGTS DLLLTFDEAE VRKIIRVCKG ILEYLTVAEV DATA SEQUENCE VETMEDLVTY TKNLGPGMTK MAKMIDERQQ ELTHQEHRVM LVNSMNTVKE DATA SEQUENCE LLPVLISAMK IFVTTKNSKN QGIEEALKNR NFTVEKMSAE INEIIRVLQL DATA SEQUENCE TSWDEDAW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.200 176.300 -0.167 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.116 0.000 0.988 1 M CB 0.000 32.528 32.600 -0.121 0.000 1.302 2 P HA 0.751 nan 4.420 nan 0.000 0.317 2 P C -1.806 175.226 177.300 -0.447 0.000 1.073 2 P CA -0.533 62.364 63.100 -0.338 0.000 0.980 2 P CB 1.660 33.142 31.700 -0.363 0.000 1.356 3 V N 0.898 120.581 119.914 -0.384 0.000 2.334 3 V HA 0.439 4.560 4.120 0.001 0.000 0.281 3 V C -1.029 174.849 176.094 -0.360 0.000 1.016 3 V CA -0.700 61.382 62.300 -0.364 0.000 0.832 3 V CB -0.463 31.196 31.823 -0.273 0.000 0.999 3 V HN 0.388 nan 8.190 nan 0.000 0.439 4 F N 6.830 126.676 119.950 -0.174 0.000 2.413 4 F HA 0.384 4.911 4.527 0.001 0.000 0.359 4 F C 1.554 177.245 175.800 -0.182 0.000 1.122 4 F CA -0.364 57.566 58.000 -0.117 0.000 1.160 4 F CB 0.742 39.697 39.000 -0.075 0.000 1.146 4 F HN 0.652 nan 8.300 nan 0.000 0.514 5 H N 1.580 120.758 119.070 0.180 0.000 2.436 5 H HA 0.032 4.589 4.556 0.001 0.000 0.294 5 H C 0.776 176.144 175.328 0.067 0.000 1.048 5 H CA 0.925 57.032 56.048 0.098 0.000 1.353 5 H CB 0.407 30.213 29.762 0.074 0.000 1.414 5 H HN 0.439 nan 8.280 nan 0.000 0.536 6 T N -0.870 113.772 114.554 0.146 0.000 2.919 6 T HA 0.357 4.708 4.350 0.001 0.000 0.282 6 T C 1.346 176.054 174.700 0.013 0.000 1.020 6 T CA -0.849 61.289 62.100 0.064 0.000 0.994 6 T CB 2.118 71.003 68.868 0.027 0.000 1.180 6 T HN 0.059 nan 8.240 nan 0.000 0.566 7 R N -0.201 120.292 120.500 -0.012 0.000 2.200 7 R HA 0.036 4.377 4.340 0.001 0.000 0.208 7 R C 1.831 178.089 176.300 -0.069 0.000 1.033 7 R CA 0.879 56.955 56.100 -0.040 0.000 1.000 7 R CB -0.311 29.972 30.300 -0.030 0.000 0.906 7 R HN 0.585 nan 8.270 nan 0.000 0.462 8 T N 0.925 115.444 114.554 -0.059 0.000 3.054 8 T HA 0.140 4.491 4.350 0.001 0.000 0.259 8 T C 1.825 176.467 174.700 -0.097 0.000 1.092 8 T CA 0.359 62.418 62.100 -0.069 0.000 1.121 8 T CB 0.240 69.081 68.868 -0.045 0.000 0.912 8 T HN 0.054 nan 8.240 nan 0.000 0.489 9 I N 1.154 121.669 120.570 -0.092 0.000 2.296 9 I HA -0.013 4.157 4.170 0.001 0.000 0.242 9 I C 2.658 178.531 176.117 -0.407 0.000 1.087 9 I CA 1.078 62.309 61.300 -0.115 0.000 1.393 9 I CB -0.715 37.316 38.000 0.052 0.000 1.093 9 I HN 0.291 nan 8.210 nan 0.000 0.421 10 E N 1.401 121.349 120.200 -0.421 0.000 2.049 10 E HA -0.290 4.061 4.350 0.001 0.000 0.198 10 E C 2.298 178.587 176.600 -0.518 0.000 1.007 10 E CA 2.368 58.350 56.400 -0.697 0.000 0.809 10 E CB 0.019 29.562 29.700 -0.261 0.000 0.749 10 E HN 0.410 nan 8.360 nan 0.000 0.450 11 S N 0.157 115.693 115.700 -0.273 0.000 2.392 11 S HA -0.196 4.274 4.470 0.001 0.000 0.232 11 S C 2.052 176.541 174.600 -0.184 0.000 1.041 11 S CA 1.464 59.554 58.200 -0.184 0.000 1.026 11 S CB -0.448 62.685 63.200 -0.112 0.000 0.845 11 S HN 0.325 nan 8.310 nan 0.000 0.465 12 I N 0.705 121.149 120.570 -0.210 0.000 2.206 12 I HA -0.039 4.131 4.170 0.001 0.000 0.239 12 I C 2.384 178.403 176.117 -0.165 0.000 1.078 12 I CA 1.094 62.306 61.300 -0.147 0.000 1.367 12 I CB -0.238 37.702 38.000 -0.100 0.000 1.078 12 I HN 0.296 nan 8.210 nan 0.000 0.413 13 L N -0.050 121.001 121.223 -0.287 0.000 2.095 13 L HA -0.116 4.224 4.340 0.001 0.000 0.204 13 L C 2.484 179.261 176.870 -0.155 0.000 1.080 13 L CA 0.819 55.550 54.840 -0.180 0.000 0.759 13 L CB -0.839 41.206 42.059 -0.023 0.000 0.914 13 L HN 0.213 nan 8.230 nan 0.000 0.439 14 E N 1.442 121.355 120.200 -0.477 0.000 2.119 14 E HA -0.247 4.104 4.350 0.001 0.000 0.221 14 E C -0.571 176.037 176.600 0.014 0.000 1.062 14 E CA 2.714 59.024 56.400 -0.150 0.000 0.894 14 E CB -1.345 28.226 29.700 -0.216 0.000 0.785 14 E HN 0.285 nan 8.360 nan 0.000 0.472 15 P HA -0.158 nan 4.420 nan 0.000 0.215 15 P C 1.310 178.638 177.300 0.048 0.000 1.157 15 P CA 1.648 64.758 63.100 0.016 0.000 0.874 15 P CB -0.103 31.592 31.700 -0.007 0.000 0.790 16 V N -0.774 119.167 119.914 0.044 0.000 3.510 16 V HA 0.063 4.183 4.120 0.001 0.000 0.270 16 V C 2.278 178.423 176.094 0.084 0.000 1.201 16 V CA 1.414 63.749 62.300 0.060 0.000 1.166 16 V CB -1.323 30.530 31.823 0.049 0.000 0.825 16 V HN 0.149 nan 8.190 nan 0.000 0.484 17 A N -1.289 121.595 122.820 0.106 0.000 2.127 17 A HA 0.105 4.426 4.320 0.001 0.000 0.204 17 A C 1.986 179.608 177.584 0.064 0.000 1.243 17 A CA 0.158 52.263 52.037 0.114 0.000 0.887 17 A CB 0.080 19.213 19.000 0.222 0.000 0.933 17 A HN 0.412 nan 8.150 nan 0.000 0.479 18 Q N -0.610 119.232 119.800 0.070 0.000 2.331 18 Q HA -0.039 4.301 4.340 0.001 0.000 0.203 18 Q C 2.032 178.096 176.000 0.107 0.000 0.944 18 Q CA 0.663 56.492 55.803 0.043 0.000 0.892 18 Q CB 0.086 28.883 28.738 0.098 0.000 0.983 18 Q HN 0.722 nan 8.270 nan 0.000 0.482 19 Q N 0.195 120.060 119.800 0.107 0.000 1.994 19 Q HA -0.076 4.265 4.340 0.001 0.000 0.198 19 Q C 1.892 177.952 176.000 0.099 0.000 0.976 19 Q CA 0.955 56.830 55.803 0.120 0.000 0.828 19 Q CB 0.074 28.862 28.738 0.083 0.000 0.894 19 Q HN 0.400 nan 8.270 nan 0.000 0.432 20 I N 0.552 121.163 120.570 0.069 0.000 3.083 20 I HA -0.185 3.985 4.170 0.001 0.000 0.273 20 I C 2.320 178.455 176.117 0.030 0.000 1.297 20 I CA 0.323 61.657 61.300 0.058 0.000 1.452 20 I CB -0.172 37.855 38.000 0.046 0.000 1.078 20 I HN 0.132 nan 8.210 nan 0.000 0.484 21 S N 0.071 115.758 115.700 -0.022 0.000 2.371 21 S HA -0.098 4.373 4.470 0.001 0.000 0.221 21 S C 2.101 176.620 174.600 -0.135 0.000 1.036 21 S CA 0.735 58.865 58.200 -0.116 0.000 0.965 21 S CB -0.105 62.954 63.200 -0.234 0.000 0.845 21 S HN 0.431 nan 8.310 nan 0.000 0.475 22 H N 0.659 119.733 119.070 0.007 0.000 2.372 22 H HA 0.160 4.717 4.556 0.001 0.000 0.301 22 H C 1.485 176.785 175.328 -0.046 0.000 1.065 22 H CA 0.880 56.913 56.048 -0.023 0.000 1.364 22 H CB -0.476 29.271 29.762 -0.025 0.000 1.406 22 H HN 0.314 nan 8.280 nan 0.000 0.521 23 L N 1.314 122.617 121.223 0.132 0.000 2.869 23 L HA -0.063 4.278 4.340 0.001 0.000 0.259 23 L C 1.130 178.164 176.870 0.272 0.000 1.162 23 L CA 0.045 54.971 54.840 0.144 0.000 0.975 23 L CB 0.114 42.269 42.059 0.160 0.000 1.217 23 L HN 0.031 nan 8.230 nan 0.000 0.418 24 V N -1.855 118.168 119.914 0.182 0.000 3.570 24 V HA 0.026 4.146 4.120 0.001 0.000 0.193 24 V C 1.542 177.742 176.094 0.176 0.000 1.386 24 V CA 0.131 62.602 62.300 0.285 0.000 1.285 24 V CB 0.446 32.335 31.823 0.109 0.000 1.237 24 V HN 0.132 nan 8.190 nan 0.000 0.553 25 I N 0.372 120.970 120.570 0.046 0.000 2.614 25 I HA -0.185 3.985 4.170 0.001 0.000 0.258 25 I C 2.145 178.251 176.117 -0.017 0.000 1.189 25 I CA 1.654 62.962 61.300 0.014 0.000 1.462 25 I CB -0.070 37.925 38.000 -0.010 0.000 1.092 25 I HN 0.312 nan 8.210 nan 0.000 0.442 26 M N -0.566 118.972 119.600 -0.103 0.000 2.619 26 M HA -0.059 4.422 4.480 0.001 0.000 0.251 26 M C 0.868 177.049 176.300 -0.198 0.000 1.106 26 M CA 0.738 55.941 55.300 -0.163 0.000 1.086 26 M CB -0.171 32.301 32.600 -0.214 0.000 1.465 26 M HN 0.227 nan 8.290 nan 0.000 0.506 27 H N 0.091 119.173 119.070 0.020 0.000 2.749 27 H HA 0.133 4.690 4.556 0.001 0.000 0.306 27 H C 0.631 175.965 175.328 0.009 0.000 1.091 27 H CA 0.601 56.657 56.048 0.013 0.000 1.180 27 H CB -0.180 29.588 29.762 0.009 0.000 1.349 27 H HN 0.534 nan 8.280 nan 0.000 0.570 28 E N -0.311 119.934 120.200 0.075 0.000 2.500 28 E HA 0.016 4.367 4.350 0.001 0.000 0.217 28 E C 1.190 177.809 176.600 0.032 0.000 0.848 28 E CA -0.035 56.395 56.400 0.050 0.000 1.217 28 E CB 0.657 30.378 29.700 0.035 0.000 1.217 28 E HN 0.423 nan 8.360 nan 0.000 0.573 29 E N 0.262 120.474 120.200 0.019 0.000 2.347 29 E HA -0.035 4.316 4.350 0.001 0.000 0.196 29 E C 1.043 177.653 176.600 0.018 0.000 1.008 29 E CA 0.740 57.145 56.400 0.009 0.000 0.852 29 E CB 0.287 29.982 29.700 -0.008 0.000 0.783 29 E HN 0.328 nan 8.360 nan 0.000 0.505 30 G N 1.575 110.396 108.800 0.035 0.000 2.183 30 G HA2 -0.218 3.743 3.960 0.001 0.000 0.168 30 G HA3 -0.218 3.743 3.960 0.001 0.000 0.168 30 G C -0.389 174.546 174.900 0.058 0.000 1.008 30 G CA -0.445 44.681 45.100 0.044 0.000 0.677 30 G HN 0.207 nan 8.290 nan 0.000 0.498 31 E N 1.014 121.252 120.200 0.064 0.000 3.072 31 E HA 0.201 4.552 4.350 0.001 0.000 0.241 31 E C 0.972 177.641 176.600 0.116 0.000 0.962 31 E CA 0.191 56.641 56.400 0.083 0.000 0.955 31 E CB 0.924 30.671 29.700 0.078 0.000 0.899 31 E HN 0.220 nan 8.360 nan 0.000 0.547 32 V N 3.779 123.739 119.914 0.078 0.000 3.185 32 V HA -0.051 4.069 4.120 0.001 0.000 0.305 32 V C 0.543 176.682 176.094 0.075 0.000 1.090 32 V CA -0.049 62.293 62.300 0.071 0.000 1.107 32 V CB 1.130 32.986 31.823 0.055 0.000 1.061 32 V HN 0.638 nan 8.190 nan 0.000 0.480 33 D N 0.707 121.149 120.400 0.070 0.000 2.383 33 D HA 0.647 5.288 4.640 0.001 0.000 0.248 33 D C 0.350 176.668 176.300 0.030 0.000 1.170 33 D CA 0.687 54.720 54.000 0.054 0.000 0.977 33 D CB 1.381 42.225 40.800 0.072 0.000 1.120 33 D HN 0.865 nan 8.370 nan 0.000 0.481 34 G N -1.108 107.686 108.800 -0.010 0.000 2.341 34 G HA2 0.522 4.483 3.960 0.001 0.000 0.299 34 G HA3 0.522 4.483 3.960 0.001 0.000 0.299 34 G C -1.313 173.550 174.900 -0.062 0.000 1.274 34 G CA -0.565 44.513 45.100 -0.037 0.000 0.853 34 G HN 0.429 nan 8.290 nan 0.000 0.493 35 K N -2.166 118.201 120.400 -0.055 0.000 2.842 35 K HA 0.588 4.909 4.320 0.001 0.000 0.293 35 K C -1.964 174.613 176.600 -0.038 0.000 1.068 35 K CA -0.112 56.144 56.287 -0.053 0.000 0.827 35 K CB 1.602 34.050 32.500 -0.087 0.000 1.524 35 K HN 1.748 nan 8.250 nan 0.000 0.368 36 A N 2.116 124.917 122.820 -0.031 0.000 3.068 36 A HA 0.283 4.604 4.320 0.001 0.000 0.269 36 A C 0.352 177.925 177.584 -0.019 0.000 1.259 36 A CA -0.498 51.526 52.037 -0.022 0.000 0.938 36 A CB -0.566 18.427 19.000 -0.012 0.000 1.433 36 A HN 0.601 nan 8.150 nan 0.000 0.664 37 I N -0.179 120.376 120.570 -0.025 0.000 2.335 37 I HA -0.122 4.048 4.170 0.001 0.000 0.251 37 I C -0.721 175.389 176.117 -0.012 0.000 1.129 37 I CA 1.135 62.423 61.300 -0.019 0.000 1.402 37 I CB -1.122 36.863 38.000 -0.024 0.000 1.069 37 I HN 0.284 nan 8.210 nan 0.000 0.424 38 P HA -0.116 nan 4.420 nan 0.000 0.216 38 P C 0.867 178.164 177.300 -0.004 0.000 1.153 38 P CA 1.380 64.476 63.100 -0.007 0.000 0.844 38 P CB -0.047 31.649 31.700 -0.007 0.000 0.787 39 D N -1.138 119.260 120.400 -0.004 0.000 2.346 39 D HA 0.066 4.706 4.640 0.001 0.000 0.248 39 D C 1.098 177.399 176.300 0.001 0.000 1.173 39 D CA 0.529 54.528 54.000 -0.001 0.000 0.878 39 D CB -0.234 40.566 40.800 -0.001 0.000 0.919 39 D HN 0.235 nan 8.370 nan 0.000 0.513 40 L N -1.512 119.711 121.223 -0.000 0.000 2.878 40 L HA 0.100 4.441 4.340 0.001 0.000 0.253 40 L C 2.017 178.888 176.870 0.002 0.000 1.135 40 L CA 0.126 54.967 54.840 0.002 0.000 0.943 40 L CB 0.474 42.533 42.059 0.001 0.000 1.307 40 L HN -0.203 nan 8.230 nan 0.000 0.545 41 T N 0.205 114.759 114.554 -0.000 0.000 2.985 41 T HA 0.025 4.375 4.350 0.001 0.000 0.266 41 T C 1.871 176.572 174.700 0.001 0.000 1.076 41 T CA 1.391 63.491 62.100 -0.000 0.000 1.135 41 T CB 0.231 69.098 68.868 -0.002 0.000 0.890 41 T HN 0.393 nan 8.240 nan 0.000 0.480 42 A N 2.129 124.951 122.820 0.002 0.000 1.881 42 A HA 0.195 4.516 4.320 0.001 0.000 0.210 42 A C -0.014 177.574 177.584 0.006 0.000 1.239 42 A CA 0.197 52.236 52.037 0.003 0.000 0.629 42 A CB -1.233 17.768 19.000 0.003 0.000 0.906 42 A HN 0.330 nan 8.150 nan 0.000 0.460 43 P HA -0.122 nan 4.420 nan 0.000 0.218 43 P C 1.027 178.334 177.300 0.012 0.000 1.146 43 P CA 1.534 64.639 63.100 0.010 0.000 0.820 43 P CB -0.132 31.574 31.700 0.011 0.000 0.778 44 V N -0.995 118.925 119.914 0.010 0.000 3.649 44 V HA 0.118 4.238 4.120 0.001 0.000 0.275 44 V C 2.549 178.649 176.094 0.010 0.000 1.281 44 V CA 1.082 63.389 62.300 0.011 0.000 1.143 44 V CB -0.877 30.952 31.823 0.010 0.000 0.892 44 V HN 0.104 nan 8.190 nan 0.000 0.441 45 A N 0.637 123.462 122.820 0.008 0.000 1.861 45 A HA 0.199 4.519 4.320 0.001 0.000 0.212 45 A C 2.261 179.851 177.584 0.009 0.000 1.199 45 A CA 1.400 53.441 52.037 0.007 0.000 0.613 45 A CB -0.488 18.515 19.000 0.005 0.000 0.846 45 A HN 0.506 nan 8.150 nan 0.000 0.446 46 A N -0.914 121.911 122.820 0.009 0.000 2.169 46 A HA 0.282 4.602 4.320 0.001 0.000 0.212 46 A C 1.837 179.429 177.584 0.014 0.000 1.153 46 A CA 1.098 53.142 52.037 0.011 0.000 0.756 46 A CB -0.334 18.672 19.000 0.009 0.000 0.813 46 A HN 0.306 nan 8.150 nan 0.000 0.471 47 V N -0.560 119.363 119.914 0.015 0.000 3.306 47 V HA -0.067 4.053 4.120 0.001 0.000 0.264 47 V C 2.113 178.220 176.094 0.022 0.000 1.149 47 V CA 1.930 64.241 62.300 0.019 0.000 1.143 47 V CB 0.256 32.091 31.823 0.020 0.000 0.767 47 V HN 0.679 nan 8.190 nan 0.000 0.476 48 Q N -0.697 119.114 119.800 0.018 0.000 2.217 48 Q HA 0.361 4.701 4.340 0.001 0.000 0.217 48 Q C 1.472 177.483 176.000 0.018 0.000 0.844 48 Q CA 0.844 56.658 55.803 0.019 0.000 0.957 48 Q CB 0.499 29.246 28.738 0.014 0.000 1.127 48 Q HN 0.469 nan 8.270 nan 0.000 0.503 49 A N -0.467 122.363 122.820 0.017 0.000 1.973 49 A HA 0.457 4.777 4.320 0.001 0.000 0.210 49 A C 1.923 179.519 177.584 0.019 0.000 1.200 49 A CA 0.879 52.924 52.037 0.015 0.000 0.707 49 A CB -0.324 18.682 19.000 0.011 0.000 0.862 49 A HN 0.363 nan 8.150 nan 0.000 0.461 50 A N -0.760 122.073 122.820 0.021 0.000 2.132 50 A HA 0.309 4.630 4.320 0.001 0.000 0.213 50 A C 1.681 179.285 177.584 0.034 0.000 1.154 50 A CA 0.977 53.029 52.037 0.024 0.000 0.753 50 A CB -0.246 18.767 19.000 0.021 0.000 0.826 50 A HN 0.282 nan 8.150 nan 0.000 0.469 51 V N 0.760 120.696 119.914 0.037 0.000 3.573 51 V HA -0.076 4.045 4.120 0.001 0.000 0.270 51 V C 2.473 178.604 176.094 0.063 0.000 1.221 51 V CA 1.808 64.137 62.300 0.050 0.000 1.163 51 V CB -0.087 31.763 31.823 0.045 0.000 0.847 51 V HN 0.769 nan 8.190 nan 0.000 0.468 52 S N -0.152 115.576 115.700 0.047 0.000 2.483 52 S HA -0.012 4.458 4.470 0.001 0.000 0.221 52 S C 1.592 176.220 174.600 0.046 0.000 1.030 52 S CA 0.298 58.524 58.200 0.042 0.000 0.925 52 S CB -0.076 63.138 63.200 0.023 0.000 0.795 52 S HN 0.571 nan 8.310 nan 0.000 0.511 53 N N 2.496 121.222 118.700 0.043 0.000 2.132 53 N HA 0.117 4.857 4.740 0.001 0.000 0.187 53 N C 1.838 177.385 175.510 0.062 0.000 1.038 53 N CA 1.117 54.191 53.050 0.040 0.000 0.846 53 N CB -0.946 37.557 38.487 0.028 0.000 1.012 53 N HN 0.279 nan 8.380 nan 0.000 0.429 54 L N 0.983 122.245 121.223 0.064 0.000 2.051 54 L HA -0.179 4.162 4.340 0.001 0.000 0.214 54 L C 2.257 179.231 176.870 0.174 0.000 1.076 54 L CA 1.124 56.005 54.840 0.069 0.000 0.758 54 L CB -0.269 41.813 42.059 0.037 0.000 0.890 54 L HN 0.003 nan 8.230 nan 0.000 0.433 55 V N -0.462 119.602 119.914 0.250 0.000 2.307 55 V HA -0.282 3.838 4.120 0.001 0.000 0.245 55 V C 2.606 178.859 176.094 0.264 0.000 1.045 55 V CA 1.668 64.253 62.300 0.475 0.000 1.024 55 V CB -0.361 31.602 31.823 0.234 0.000 0.651 55 V HN 0.427 nan 8.190 nan 0.000 0.449 56 R N -0.264 120.301 120.500 0.108 0.000 2.088 56 R HA -0.166 4.175 4.340 0.001 0.000 0.232 56 R C 2.111 178.441 176.300 0.050 0.000 1.136 56 R CA 2.128 58.251 56.100 0.038 0.000 0.926 56 R CB -0.784 29.527 30.300 0.018 0.000 0.837 56 R HN 0.515 nan 8.270 nan 0.000 0.429 57 V N -0.296 119.650 119.914 0.054 0.000 2.594 57 V HA -0.107 4.014 4.120 0.001 0.000 0.253 57 V C 2.233 178.355 176.094 0.046 0.000 1.069 57 V CA 1.862 64.175 62.300 0.022 0.000 1.082 57 V CB -1.167 30.654 31.823 -0.003 0.000 0.680 57 V HN 0.532 nan 8.190 nan 0.000 0.469 58 G N -0.194 108.708 108.800 0.170 0.000 2.598 58 G HA2 -0.109 3.852 3.960 0.001 0.000 0.215 58 G HA3 -0.109 3.852 3.960 0.001 0.000 0.215 58 G C 1.598 176.787 174.900 0.481 0.000 1.131 58 G CA 0.269 45.579 45.100 0.351 0.000 0.785 58 G HN 0.453 nan 8.290 nan 0.000 0.539 59 K N 0.266 120.765 120.400 0.165 0.000 2.242 59 K HA 0.071 4.391 4.320 0.001 0.000 0.200 59 K C 2.029 178.623 176.600 -0.010 0.000 1.050 59 K CA 0.378 56.658 56.287 -0.011 0.000 0.981 59 K CB -0.013 32.410 32.500 -0.128 0.000 0.795 59 K HN 0.420 nan 8.250 nan 0.000 0.477 60 E N 1.245 121.439 120.200 -0.009 0.000 2.107 60 E HA -0.091 4.260 4.350 0.001 0.000 0.191 60 E C 0.988 177.562 176.600 -0.042 0.000 0.982 60 E CA 1.093 57.475 56.400 -0.030 0.000 0.809 60 E CB 0.175 29.855 29.700 -0.034 0.000 0.756 60 E HN 0.048 nan 8.360 nan 0.000 0.459 61 T N 0.280 114.802 114.554 -0.053 0.000 3.035 61 T HA -0.008 4.343 4.350 0.001 0.000 0.268 61 T C 1.664 176.329 174.700 -0.057 0.000 1.109 61 T CA 0.626 62.659 62.100 -0.112 0.000 1.119 61 T CB 0.267 69.005 68.868 -0.217 0.000 0.900 61 T HN 0.009 nan 8.240 nan 0.000 0.503 62 V N 0.751 120.669 119.914 0.008 0.000 2.949 62 V HA 0.014 4.135 4.120 0.001 0.000 0.245 62 V C 2.221 178.314 176.094 -0.002 0.000 1.086 62 V CA 1.068 63.386 62.300 0.031 0.000 1.097 62 V CB -0.033 31.851 31.823 0.102 0.000 0.762 62 V HN 0.431 nan 8.190 nan 0.000 0.470 63 Q N -1.069 118.722 119.800 -0.016 0.000 2.259 63 Q HA -0.043 4.298 4.340 0.001 0.000 0.201 63 Q C 2.117 178.101 176.000 -0.026 0.000 0.938 63 Q CA 1.363 57.151 55.803 -0.024 0.000 0.872 63 Q CB -0.109 28.611 28.738 -0.030 0.000 0.971 63 Q HN 0.392 nan 8.270 nan 0.000 0.494 64 T N 0.344 114.879 114.554 -0.031 0.000 3.118 64 T HA -0.006 4.345 4.350 0.001 0.000 0.260 64 T C 0.486 175.167 174.700 -0.031 0.000 1.139 64 T CA 0.513 62.594 62.100 -0.032 0.000 1.085 64 T CB 0.035 68.880 68.868 -0.038 0.000 0.934 64 T HN 0.104 nan 8.240 nan 0.000 0.518 65 T N 1.436 115.970 114.554 -0.033 0.000 2.882 65 T HA 0.204 4.554 4.350 0.001 0.000 0.287 65 T C 1.186 175.873 174.700 -0.022 0.000 0.992 65 T CA -0.615 61.469 62.100 -0.028 0.000 1.076 65 T CB 1.287 70.135 68.868 -0.032 0.000 0.961 65 T HN 0.488 nan 8.240 nan 0.000 0.490 66 E N 2.425 122.614 120.200 -0.018 0.000 2.400 66 E HA 0.051 4.402 4.350 0.001 0.000 0.195 66 E C 0.281 176.864 176.600 -0.028 0.000 1.012 66 E CA -0.284 56.104 56.400 -0.020 0.000 0.875 66 E CB 0.208 29.898 29.700 -0.015 0.000 0.859 66 E HN 0.473 nan 8.360 nan 0.000 0.498 67 D N 1.249 121.633 120.400 -0.027 0.000 2.443 67 D HA -0.046 4.594 4.640 0.001 0.000 0.239 67 D C 0.672 176.938 176.300 -0.057 0.000 1.136 67 D CA 0.275 54.249 54.000 -0.042 0.000 0.879 67 D CB 1.226 42.007 40.800 -0.031 0.000 1.195 67 D HN 0.143 nan 8.370 nan 0.000 0.443 68 Q N 2.953 122.701 119.800 -0.087 0.000 2.259 68 Q HA 0.042 4.383 4.340 0.001 0.000 0.201 68 Q C 2.033 177.959 176.000 -0.122 0.000 0.938 68 Q CA 0.457 56.199 55.803 -0.102 0.000 0.872 68 Q CB 0.255 28.919 28.738 -0.123 0.000 0.971 68 Q HN 0.650 nan 8.270 nan 0.000 0.494 69 I N 0.759 121.236 120.570 -0.155 0.000 2.614 69 I HA -0.199 3.972 4.170 0.001 0.000 0.258 69 I C 2.243 178.301 176.117 -0.099 0.000 1.189 69 I CA 0.697 61.900 61.300 -0.162 0.000 1.462 69 I CB -0.433 37.440 38.000 -0.212 0.000 1.092 69 I HN 0.151 nan 8.210 nan 0.000 0.442 70 L N 1.481 122.663 121.223 -0.068 0.000 2.005 70 L HA -0.178 4.162 4.340 0.001 0.000 0.207 70 L C 2.566 179.424 176.870 -0.020 0.000 1.072 70 L CA 1.980 56.801 54.840 -0.031 0.000 0.744 70 L CB -0.463 41.590 42.059 -0.011 0.000 0.895 70 L HN 0.284 nan 8.230 nan 0.000 0.433 71 K N -0.358 120.028 120.400 -0.023 0.000 2.148 71 K HA -0.119 4.202 4.320 0.001 0.000 0.204 71 K C 1.754 178.348 176.600 -0.009 0.000 1.050 71 K CA 0.890 57.174 56.287 -0.004 0.000 0.942 71 K CB -0.101 32.391 32.500 -0.013 0.000 0.724 71 K HN 0.340 nan 8.250 nan 0.000 0.446 72 R N 0.673 121.150 120.500 -0.039 0.000 2.328 72 R HA -0.019 4.322 4.340 0.001 0.000 0.200 72 R C 0.204 176.484 176.300 -0.033 0.000 0.983 72 R CA 0.572 56.646 56.100 -0.043 0.000 1.062 72 R CB 0.100 30.352 30.300 -0.081 0.000 0.956 72 R HN 0.199 nan 8.270 nan 0.000 0.479 73 D N -1.194 119.192 120.400 -0.023 0.000 2.259 73 D HA 0.076 4.716 4.640 0.001 0.000 0.301 73 D C 1.446 177.739 176.300 -0.011 0.000 1.149 73 D CA 0.051 54.038 54.000 -0.022 0.000 1.012 73 D CB -0.047 40.727 40.800 -0.042 0.000 1.797 73 D HN -0.090 nan 8.370 nan 0.000 0.513 74 M N 0.779 120.374 119.600 -0.009 0.000 2.099 74 M HA -0.022 4.459 4.480 0.001 0.000 0.262 74 M C -1.085 175.219 176.300 0.007 0.000 1.067 74 M CA 1.728 57.000 55.300 -0.046 0.000 1.124 74 M CB -0.733 31.830 32.600 -0.062 0.000 1.353 74 M HN -0.099 nan 8.290 nan 0.000 0.410 75 P HA -0.108 nan 4.420 nan 0.000 0.216 75 P C -1.562 175.958 177.300 0.367 0.000 1.150 75 P CA 1.565 64.983 63.100 0.529 0.000 0.843 75 P CB -1.252 30.589 31.700 0.235 0.000 0.787 76 P HA -0.175 nan 4.420 nan 0.000 0.214 76 P C 1.467 178.822 177.300 0.090 0.000 1.163 76 P CA 2.034 65.194 63.100 0.099 0.000 0.883 76 P CB -0.746 30.982 31.700 0.048 0.000 0.788 77 A N -1.556 121.276 122.820 0.021 0.000 2.131 77 A HA -0.181 4.139 4.320 0.001 0.000 0.220 77 A C 1.953 179.514 177.584 -0.038 0.000 1.158 77 A CA 1.212 53.225 52.037 -0.040 0.000 0.665 77 A CB -1.931 17.000 19.000 -0.114 0.000 0.795 77 A HN 0.125 nan 8.150 nan 0.000 0.460 78 F N -0.902 119.051 119.950 0.005 0.000 2.333 78 F HA -0.115 4.413 4.527 0.001 0.000 0.300 78 F C 1.887 177.689 175.800 0.005 0.000 1.083 78 F CA 0.941 58.943 58.000 0.003 0.000 1.395 78 F CB -0.182 38.816 39.000 -0.004 0.000 1.056 78 F HN 0.178 nan 8.300 nan 0.000 0.529 79 I N -0.353 120.323 120.570 0.177 0.000 2.339 79 I HA -0.197 3.973 4.170 0.001 0.000 0.245 79 I C 2.281 178.439 176.117 0.068 0.000 1.096 79 I CA 1.054 62.416 61.300 0.104 0.000 1.408 79 I CB -0.425 37.622 38.000 0.078 0.000 1.092 79 I HN -0.126 nan 8.210 nan 0.000 0.423 80 K N 0.185 120.615 120.400 0.050 0.000 2.034 80 K HA -0.221 4.100 4.320 0.001 0.000 0.214 80 K C 2.105 178.727 176.600 0.037 0.000 1.051 80 K CA 1.874 58.181 56.287 0.034 0.000 0.931 80 K CB -0.410 32.101 32.500 0.019 0.000 0.715 80 K HN 0.146 nan 8.250 nan 0.000 0.446 81 V N 1.357 121.294 119.914 0.039 0.000 2.453 81 V HA -0.163 3.957 4.120 0.001 0.000 0.247 81 V C 2.073 178.198 176.094 0.052 0.000 1.048 81 V CA 1.452 63.777 62.300 0.043 0.000 1.049 81 V CB -0.335 31.511 31.823 0.039 0.000 0.672 81 V HN 0.278 nan 8.190 nan 0.000 0.457 82 E N 0.972 121.212 120.200 0.066 0.000 2.187 82 E HA -0.203 4.148 4.350 0.001 0.000 0.199 82 E C 1.875 178.499 176.600 0.040 0.000 1.004 82 E CA 1.315 57.750 56.400 0.059 0.000 0.813 82 E CB -0.411 29.328 29.700 0.066 0.000 0.736 82 E HN 0.703 nan 8.360 nan 0.000 0.468 83 N N -0.492 118.230 118.700 0.037 0.000 2.392 83 N HA 0.035 4.776 4.740 0.001 0.000 0.177 83 N C 1.501 177.030 175.510 0.031 0.000 1.066 83 N CA 0.766 53.833 53.050 0.029 0.000 0.895 83 N CB 0.239 38.744 38.487 0.030 0.000 0.988 83 N HN 0.076 nan 8.380 nan 0.000 0.457 84 A N 1.034 123.875 122.820 0.036 0.000 1.975 84 A HA -0.054 4.267 4.320 0.001 0.000 0.215 84 A C 2.339 179.944 177.584 0.034 0.000 1.170 84 A CA 0.773 52.833 52.037 0.039 0.000 0.656 84 A CB -0.655 18.369 19.000 0.040 0.000 0.821 84 A HN 0.535 nan 8.150 nan 0.000 0.449 85 C N -1.808 117.511 119.300 0.032 0.000 2.573 85 C HA 0.331 4.792 4.460 0.001 0.000 0.273 85 C C 1.798 176.799 174.990 0.017 0.000 1.346 85 C CA 1.027 60.060 59.018 0.026 0.000 1.702 85 C CB -1.568 26.190 27.740 0.029 0.000 1.751 85 C HN 0.409 nan 8.230 nan 0.000 0.583 86 T N 0.170 114.733 114.554 0.015 0.000 3.075 86 T HA 0.134 4.485 4.350 0.001 0.000 0.251 86 T C 1.510 176.204 174.700 -0.011 0.000 0.979 86 T CA 0.331 62.432 62.100 0.001 0.000 1.033 86 T CB -0.003 68.866 68.868 0.001 0.000 1.104 86 T HN 0.526 nan 8.240 nan 0.000 0.473 87 K N 1.128 121.529 120.400 0.002 0.000 2.458 87 K HA 0.344 4.664 4.320 0.001 0.000 0.194 87 K C 1.221 177.832 176.600 0.019 0.000 1.024 87 K CA 0.258 56.540 56.287 -0.008 0.000 1.108 87 K CB 0.341 32.862 32.500 0.036 0.000 0.846 87 K HN 0.265 nan 8.250 nan 0.000 0.518 88 L N -0.589 120.647 121.223 0.022 0.000 2.515 88 L HA 0.019 4.360 4.340 0.001 0.000 0.202 88 L C 1.749 178.629 176.870 0.015 0.000 1.056 88 L CA 0.301 55.161 54.840 0.035 0.000 0.847 88 L CB 0.142 42.224 42.059 0.039 0.000 1.131 88 L HN -0.125 nan 8.230 nan 0.000 0.484 89 V N 0.323 120.241 119.914 0.006 0.000 3.078 89 V HA -0.214 3.907 4.120 0.001 0.000 0.265 89 V C 2.127 178.212 176.094 -0.015 0.000 1.122 89 V CA 1.393 63.693 62.300 -0.001 0.000 1.141 89 V CB -0.527 31.295 31.823 -0.001 0.000 0.735 89 V HN 0.435 nan 8.190 nan 0.000 0.498 90 Q N 1.460 121.243 119.800 -0.029 0.000 2.165 90 Q HA 0.112 4.453 4.340 0.001 0.000 0.197 90 Q C 2.117 178.079 176.000 -0.063 0.000 0.952 90 Q CA 1.668 57.432 55.803 -0.064 0.000 0.848 90 Q CB -0.536 28.136 28.738 -0.111 0.000 0.931 90 Q HN 0.484 nan 8.270 nan 0.000 0.470 91 A N 0.424 123.228 122.820 -0.027 0.000 2.186 91 A HA 0.030 4.350 4.320 0.001 0.000 0.219 91 A C 2.143 179.734 177.584 0.012 0.000 1.159 91 A CA 1.452 53.501 52.037 0.021 0.000 0.680 91 A CB -0.906 18.144 19.000 0.084 0.000 0.787 91 A HN 0.509 nan 8.150 nan 0.000 0.467 92 A N -0.513 122.306 122.820 -0.002 0.000 1.969 92 A HA -0.116 4.204 4.320 0.001 0.000 0.218 92 A C 1.761 179.340 177.584 -0.009 0.000 1.169 92 A CA 1.415 53.450 52.037 -0.003 0.000 0.635 92 A CB -0.266 18.731 19.000 -0.005 0.000 0.810 92 A HN 0.617 nan 8.150 nan 0.000 0.445 93 Q N -0.736 119.053 119.800 -0.018 0.000 2.211 93 Q HA 0.370 4.710 4.340 0.001 0.000 0.231 93 Q C 0.764 176.754 176.000 -0.017 0.000 0.865 93 Q CA 0.228 56.019 55.803 -0.019 0.000 0.997 93 Q CB 0.133 28.854 28.738 -0.027 0.000 1.101 93 Q HN 0.898 nan 8.270 nan 0.000 0.468 94 M N -3.688 115.910 119.600 -0.004 0.000 2.241 94 M HA 0.276 4.757 4.480 0.001 0.000 0.374 94 M C 0.254 176.572 176.300 0.030 0.000 0.922 94 M CA 0.153 55.464 55.300 0.018 0.000 1.031 94 M CB 0.767 33.386 32.600 0.033 0.000 1.864 94 M HN 0.066 nan 8.290 nan 0.000 0.636 95 L N 0.101 121.331 121.223 0.013 0.000 2.920 95 L HA 0.313 4.653 4.340 0.001 0.000 0.257 95 L C 1.700 178.559 176.870 -0.019 0.000 1.150 95 L CA 0.485 55.322 54.840 -0.004 0.000 0.959 95 L CB 0.602 42.659 42.059 -0.004 0.000 1.321 95 L HN 0.464 nan 8.230 nan 0.000 0.555 96 Q N -0.721 119.073 119.800 -0.009 0.000 2.159 96 Q HA -0.015 4.325 4.340 0.001 0.000 0.194 96 Q C 2.141 178.139 176.000 -0.004 0.000 0.968 96 Q CA 0.994 56.791 55.803 -0.011 0.000 0.837 96 Q CB 0.537 29.270 28.738 -0.008 0.000 0.920 96 Q HN 0.258 nan 8.270 nan 0.000 0.485 97 S N 1.311 117.013 115.700 0.004 0.000 2.398 97 S HA -0.172 4.298 4.470 0.001 0.000 0.220 97 S C 0.630 175.248 174.600 0.029 0.000 1.038 97 S CA 1.598 59.807 58.200 0.014 0.000 1.080 97 S CB -0.322 62.886 63.200 0.013 0.000 1.039 97 S HN 0.354 nan 8.310 nan 0.000 0.419 98 D N 1.612 122.035 120.400 0.039 0.000 2.485 98 D HA 0.319 4.959 4.640 0.001 0.000 0.229 98 D C -2.619 173.709 176.300 0.046 0.000 1.101 98 D CA -2.475 51.569 54.000 0.074 0.000 0.906 98 D CB 1.126 41.982 40.800 0.092 0.000 1.019 98 D HN -0.030 nan 8.370 nan 0.000 0.516 99 P HA 0.057 nan 4.420 nan 0.000 0.285 99 P C -0.681 176.366 177.300 -0.422 0.000 1.521 99 P CA 0.562 63.544 63.100 -0.195 0.000 0.792 99 P CB -0.361 31.186 31.700 -0.255 0.000 1.613 100 Y N -3.320 116.988 120.300 0.013 0.000 2.825 100 Y HA 0.170 4.721 4.550 0.001 0.000 0.259 100 Y C 0.953 176.860 175.900 0.012 0.000 1.113 100 Y CA -0.376 57.730 58.100 0.011 0.000 1.241 100 Y CB 0.254 38.720 38.460 0.009 0.000 1.331 100 Y HN -0.221 nan 8.280 nan 0.000 0.570 101 S N 0.953 116.726 115.700 0.121 0.000 2.507 101 S HA 0.070 4.540 4.470 0.001 0.000 0.299 101 S C 1.308 175.947 174.600 0.065 0.000 1.214 101 S CA -0.043 58.213 58.200 0.094 0.000 1.137 101 S CB 0.286 63.537 63.200 0.085 0.000 1.009 101 S HN 0.263 nan 8.310 nan 0.000 0.512 102 V N 8.120 128.066 119.914 0.054 0.000 2.809 102 V HA -0.015 4.106 4.120 0.001 0.000 0.256 102 V C -0.940 175.142 176.094 -0.021 0.000 1.080 102 V CA 1.028 63.335 62.300 0.011 0.000 1.102 102 V CB -1.073 30.754 31.823 0.007 0.000 0.705 102 V HN 0.637 nan 8.190 nan 0.000 0.475 103 P HA 0.103 nan 4.420 nan 0.000 0.220 103 P C 1.771 179.118 177.300 0.079 0.000 1.154 103 P CA 1.400 64.487 63.100 -0.022 0.000 0.837 103 P CB 0.033 31.800 31.700 0.111 0.000 0.815 104 A N 0.553 123.485 122.820 0.187 0.000 1.858 104 A HA -0.171 4.149 4.320 0.001 0.000 0.216 104 A C 2.201 179.864 177.584 0.132 0.000 1.190 104 A CA 1.251 53.425 52.037 0.230 0.000 0.617 104 A CB -1.195 17.881 19.000 0.126 0.000 0.827 104 A HN -0.018 nan 8.150 nan 0.000 0.443 105 R N -0.090 120.436 120.500 0.044 0.000 2.346 105 R HA -0.017 4.324 4.340 0.001 0.000 0.208 105 R C -0.219 176.053 176.300 -0.046 0.000 1.052 105 R CA 0.698 56.799 56.100 0.000 0.000 1.116 105 R CB -0.329 29.956 30.300 -0.025 0.000 1.003 105 R HN 0.512 nan 8.270 nan 0.000 0.482 106 D N -1.301 119.063 120.400 -0.061 0.000 2.525 106 D HA 0.013 4.654 4.640 0.001 0.000 0.231 106 D C -0.054 176.122 176.300 -0.206 0.000 1.216 106 D CA -0.027 53.880 54.000 -0.155 0.000 0.813 106 D CB 0.505 41.172 40.800 -0.222 0.000 1.108 106 D HN 0.256 nan 8.370 nan 0.000 0.524 107 Y N 0.294 120.585 120.300 -0.014 0.000 2.467 107 Y HA 0.262 4.812 4.550 0.001 0.000 0.250 107 Y C 1.981 177.879 175.900 -0.002 0.000 1.155 107 Y CA 0.101 58.198 58.100 -0.006 0.000 1.249 107 Y CB 0.989 39.447 38.460 -0.004 0.000 1.146 107 Y HN -0.072 nan 8.280 nan 0.000 0.524 108 L N -1.120 120.172 121.223 0.115 0.000 2.470 108 L HA 0.063 4.404 4.340 0.001 0.000 0.219 108 L C 1.319 178.216 176.870 0.046 0.000 1.071 108 L CA 0.525 55.409 54.840 0.073 0.000 0.850 108 L CB 0.164 42.255 42.059 0.053 0.000 1.040 108 L HN 0.201 nan 8.230 nan 0.000 0.475 109 I N -0.265 120.315 120.570 0.017 0.000 3.550 109 I HA -0.124 4.046 4.170 0.001 0.000 0.295 109 I C 1.161 177.279 176.117 0.001 0.000 1.291 109 I CA 0.960 62.261 61.300 0.001 0.000 1.298 109 I CB -0.174 37.804 38.000 -0.037 0.000 1.026 109 I HN 0.202 nan 8.210 nan 0.000 0.491 110 D N -1.568 118.846 120.400 0.022 0.000 2.259 110 D HA 0.117 4.757 4.640 0.001 0.000 0.301 110 D C 1.931 178.267 176.300 0.061 0.000 1.149 110 D CA 0.835 54.853 54.000 0.031 0.000 1.012 110 D CB -0.193 40.618 40.800 0.018 0.000 1.797 110 D HN 0.219 nan 8.370 nan 0.000 0.513 111 G N 1.456 110.311 108.800 0.091 0.000 2.491 111 G HA2 -0.297 3.663 3.960 0.001 0.000 0.218 111 G HA3 -0.297 3.663 3.960 0.001 0.000 0.218 111 G C 1.685 176.619 174.900 0.057 0.000 1.180 111 G CA 2.233 47.382 45.100 0.082 0.000 0.774 111 G HN 0.381 nan 8.290 nan 0.000 0.562 112 S N 0.758 116.490 115.700 0.053 0.000 2.368 112 S HA -0.145 4.325 4.470 0.001 0.000 0.224 112 S C 2.218 176.845 174.600 0.045 0.000 1.029 112 S CA 1.445 59.673 58.200 0.046 0.000 0.988 112 S CB -0.445 62.782 63.200 0.045 0.000 0.838 112 S HN 0.476 nan 8.310 nan 0.000 0.462 113 R N 1.383 121.908 120.500 0.042 0.000 2.355 113 R HA -0.018 4.323 4.340 0.001 0.000 0.219 113 R C 1.850 178.170 176.300 0.033 0.000 1.107 113 R CA 1.276 57.397 56.100 0.036 0.000 1.021 113 R CB -0.757 29.558 30.300 0.025 0.000 0.852 113 R HN 0.577 nan 8.270 nan 0.000 0.475 114 G N -0.085 108.738 108.800 0.038 0.000 2.850 114 G HA2 0.046 4.007 3.960 0.001 0.000 0.211 114 G HA3 0.046 4.007 3.960 0.001 0.000 0.211 114 G C 1.288 176.210 174.900 0.037 0.000 1.124 114 G CA -0.353 44.768 45.100 0.035 0.000 0.769 114 G HN 0.138 nan 8.290 nan 0.000 0.535 115 I N 1.114 121.709 120.570 0.040 0.000 2.315 115 I HA -0.021 4.150 4.170 0.001 0.000 0.248 115 I C 2.554 178.697 176.117 0.042 0.000 1.117 115 I CA 0.836 62.160 61.300 0.040 0.000 1.404 115 I CB -0.314 37.711 38.000 0.040 0.000 1.071 115 I HN 0.118 nan 8.210 nan 0.000 0.419 116 L N 0.421 121.675 121.223 0.050 0.000 1.948 116 L HA -0.227 4.114 4.340 0.001 0.000 0.212 116 L C 2.798 179.707 176.870 0.064 0.000 1.074 116 L CA 2.070 56.951 54.840 0.069 0.000 0.753 116 L CB -1.421 40.690 42.059 0.087 0.000 0.888 116 L HN 0.311 nan 8.230 nan 0.000 0.432 117 S N 0.392 116.119 115.700 0.046 0.000 2.409 117 S HA -0.224 4.246 4.470 0.001 0.000 0.237 117 S C 1.962 176.576 174.600 0.024 0.000 1.060 117 S CA 1.611 59.828 58.200 0.028 0.000 1.052 117 S CB -1.249 61.958 63.200 0.011 0.000 0.871 117 S HN 0.521 nan 8.310 nan 0.000 0.465 118 G N 0.304 109.117 108.800 0.021 0.000 2.443 118 G HA2 -0.025 3.935 3.960 0.001 0.000 0.219 118 G HA3 -0.025 3.935 3.960 0.001 0.000 0.219 118 G C 1.400 176.293 174.900 -0.011 0.000 1.131 118 G CA 1.221 46.322 45.100 0.002 0.000 0.775 118 G HN 0.602 nan 8.290 nan 0.000 0.547 119 T N 0.332 114.897 114.554 0.017 0.000 2.976 119 T HA -0.030 4.320 4.350 0.001 0.000 0.257 119 T C 2.757 177.489 174.700 0.053 0.000 1.051 119 T CA 1.270 63.384 62.100 0.022 0.000 1.141 119 T CB -0.101 68.790 68.868 0.038 0.000 0.881 119 T HN 0.429 nan 8.240 nan 0.000 0.461 120 S N 1.750 117.503 115.700 0.089 0.000 2.399 120 S HA -0.156 4.315 4.470 0.001 0.000 0.231 120 S C 1.450 176.100 174.600 0.083 0.000 1.022 120 S CA 1.387 59.667 58.200 0.134 0.000 0.983 120 S CB -0.390 62.893 63.200 0.138 0.000 0.803 120 S HN 0.304 nan 8.310 nan 0.000 0.480 121 D N 0.920 121.343 120.400 0.039 0.000 2.213 121 D HA 0.117 4.757 4.640 0.001 0.000 0.205 121 D C 1.929 178.225 176.300 -0.007 0.000 0.961 121 D CA 0.288 54.297 54.000 0.015 0.000 0.853 121 D CB -0.311 40.488 40.800 -0.002 0.000 0.967 121 D HN 0.255 nan 8.370 nan 0.000 0.496 122 L N 0.471 121.676 121.223 -0.031 0.000 2.131 122 L HA -0.038 4.302 4.340 0.001 0.000 0.210 122 L C 2.023 178.901 176.870 0.012 0.000 1.092 122 L CA 1.119 55.916 54.840 -0.072 0.000 0.759 122 L CB -0.573 41.416 42.059 -0.117 0.000 0.903 122 L HN 0.133 nan 8.230 nan 0.000 0.435 123 L N -1.615 119.637 121.223 0.048 0.000 2.131 123 L HA -0.163 4.177 4.340 0.001 0.000 0.206 123 L C 2.458 179.361 176.870 0.055 0.000 1.087 123 L CA 0.404 55.294 54.840 0.083 0.000 0.767 123 L CB -0.224 41.879 42.059 0.074 0.000 0.917 123 L HN 0.196 nan 8.230 nan 0.000 0.441 124 L N -0.643 120.608 121.223 0.047 0.000 2.093 124 L HA -0.187 4.153 4.340 0.001 0.000 0.208 124 L C 2.559 179.426 176.870 -0.005 0.000 1.085 124 L CA 1.482 56.334 54.840 0.020 0.000 0.755 124 L CB -0.540 41.541 42.059 0.037 0.000 0.904 124 L HN 0.303 nan 8.230 nan 0.000 0.435 125 T N -0.103 114.460 114.554 0.016 0.000 2.622 125 T HA -0.244 4.107 4.350 0.001 0.000 0.266 125 T C 1.588 176.337 174.700 0.083 0.000 1.047 125 T CA 1.710 63.821 62.100 0.019 0.000 1.159 125 T CB -0.328 68.543 68.868 0.004 0.000 0.863 125 T HN 0.226 nan 8.240 nan 0.000 0.422 126 F N 2.344 122.260 119.950 -0.056 0.000 2.146 126 F HA -0.023 4.504 4.527 0.001 0.000 0.298 126 F C 2.078 177.857 175.800 -0.036 0.000 1.096 126 F CA 1.339 59.312 58.000 -0.045 0.000 1.275 126 F CB -0.955 38.020 39.000 -0.042 0.000 1.008 126 F HN 0.159 nan 8.300 nan 0.000 0.480 127 D N -0.180 120.043 120.400 -0.296 0.000 2.178 127 D HA -0.183 4.458 4.640 0.001 0.000 0.202 127 D C 1.965 178.139 176.300 -0.210 0.000 0.974 127 D CA 1.435 55.214 54.000 -0.369 0.000 0.841 127 D CB -0.187 40.486 40.800 -0.213 0.000 0.953 127 D HN 0.484 nan 8.370 nan 0.000 0.478 128 E N -0.745 119.382 120.200 -0.121 0.000 2.208 128 E HA -0.016 4.335 4.350 0.001 0.000 0.193 128 E C 1.943 178.493 176.600 -0.084 0.000 0.988 128 E CA 0.730 57.069 56.400 -0.100 0.000 0.828 128 E CB -0.017 29.623 29.700 -0.099 0.000 0.763 128 E HN 0.377 nan 8.360 nan 0.000 0.478 129 A N 0.696 123.492 122.820 -0.039 0.000 2.016 129 A HA -0.133 4.187 4.320 0.001 0.000 0.217 129 A C 1.902 179.484 177.584 -0.003 0.000 1.162 129 A CA 0.942 52.980 52.037 0.003 0.000 0.662 129 A CB -0.100 18.959 19.000 0.097 0.000 0.812 129 A HN 0.036 nan 8.150 nan 0.000 0.450 130 E N 0.069 120.229 120.200 -0.068 0.000 2.028 130 E HA -0.107 4.243 4.350 0.001 0.000 0.191 130 E C 2.000 178.560 176.600 -0.067 0.000 0.988 130 E CA 1.473 57.816 56.400 -0.095 0.000 0.799 130 E CB -0.457 29.097 29.700 -0.243 0.000 0.755 130 E HN 0.281 nan 8.360 nan 0.000 0.447 131 V N 0.990 120.857 119.914 -0.079 0.000 2.469 131 V HA -0.251 3.870 4.120 0.001 0.000 0.251 131 V C 2.276 178.352 176.094 -0.030 0.000 1.064 131 V CA 1.900 64.172 62.300 -0.048 0.000 1.066 131 V CB -0.505 31.291 31.823 -0.044 0.000 0.667 131 V HN 0.191 nan 8.190 nan 0.000 0.461 132 R N 0.700 121.175 120.500 -0.042 0.000 2.066 132 R HA -0.166 4.175 4.340 0.001 0.000 0.232 132 R C 2.486 178.777 176.300 -0.015 0.000 1.131 132 R CA 1.708 57.786 56.100 -0.037 0.000 0.955 132 R CB -0.468 29.793 30.300 -0.064 0.000 0.851 132 R HN 0.607 nan 8.270 nan 0.000 0.432 133 K N 1.337 121.731 120.400 -0.010 0.000 2.160 133 K HA -0.176 4.145 4.320 0.001 0.000 0.206 133 K C 1.866 178.466 176.600 0.000 0.000 1.047 133 K CA 1.650 57.937 56.287 0.000 0.000 0.930 133 K CB -0.208 32.298 32.500 0.011 0.000 0.720 133 K HN 0.176 nan 8.250 nan 0.000 0.450 134 I N 0.846 121.413 120.570 -0.004 0.000 2.233 134 I HA -0.221 3.950 4.170 0.001 0.000 0.243 134 I C 2.350 178.474 176.117 0.011 0.000 1.093 134 I CA 0.927 62.227 61.300 0.001 0.000 1.380 134 I CB -0.212 37.786 38.000 -0.003 0.000 1.067 134 I HN 0.081 nan 8.210 nan 0.000 0.413 135 I N 0.496 121.076 120.570 0.016 0.000 2.264 135 I HA -0.292 3.878 4.170 0.001 0.000 0.248 135 I C 2.737 178.873 176.117 0.031 0.000 1.111 135 I CA 1.483 62.802 61.300 0.032 0.000 1.382 135 I CB -0.368 37.661 38.000 0.048 0.000 1.060 135 I HN 0.099 nan 8.210 nan 0.000 0.418 136 R N -0.046 120.467 120.500 0.021 0.000 2.081 136 R HA -0.129 4.212 4.340 0.001 0.000 0.235 136 R C 2.342 178.654 176.300 0.020 0.000 1.131 136 R CA 1.427 57.539 56.100 0.021 0.000 0.960 136 R CB -0.402 29.905 30.300 0.012 0.000 0.856 136 R HN 0.207 nan 8.270 nan 0.000 0.436 137 V N 0.405 120.327 119.914 0.013 0.000 2.332 137 V HA -0.349 3.772 4.120 0.001 0.000 0.248 137 V C 2.365 178.468 176.094 0.015 0.000 1.055 137 V CA 1.798 64.102 62.300 0.007 0.000 1.038 137 V CB -0.469 31.354 31.823 0.000 0.000 0.651 137 V HN 0.510 nan 8.190 nan 0.000 0.450 138 C N -0.690 118.624 119.300 0.022 0.000 2.446 138 C HA -0.068 4.393 4.460 0.001 0.000 0.279 138 C C 2.652 177.667 174.990 0.041 0.000 1.366 138 C CA 0.393 59.429 59.018 0.030 0.000 1.763 138 C CB -1.010 26.749 27.740 0.032 0.000 1.929 138 C HN 0.514 nan 8.230 nan 0.000 0.509 139 K N 1.164 121.590 120.400 0.043 0.000 2.103 139 K HA 0.031 4.352 4.320 0.001 0.000 0.204 139 K C 2.259 178.894 176.600 0.058 0.000 1.052 139 K CA 1.288 57.606 56.287 0.051 0.000 0.945 139 K CB -0.468 32.063 32.500 0.052 0.000 0.722 139 K HN 0.525 nan 8.250 nan 0.000 0.443 140 G N 1.563 110.393 108.800 0.050 0.000 2.446 140 G HA2 -0.227 3.733 3.960 0.001 0.000 0.217 140 G HA3 -0.227 3.733 3.960 0.001 0.000 0.217 140 G C 1.361 176.310 174.900 0.082 0.000 1.168 140 G CA 0.808 45.941 45.100 0.055 0.000 0.771 140 G HN 0.089 nan 8.290 nan 0.000 0.551 141 I N 0.700 121.308 120.570 0.062 0.000 2.286 141 I HA -0.066 4.104 4.170 0.001 0.000 0.248 141 I C 2.811 179.000 176.117 0.119 0.000 1.115 141 I CA 0.703 62.055 61.300 0.086 0.000 1.392 141 I CB -1.150 36.879 38.000 0.048 0.000 1.065 141 I HN 0.163 nan 8.210 nan 0.000 0.418 142 L N 0.408 121.685 121.223 0.090 0.000 2.012 142 L HA -0.239 4.101 4.340 0.001 0.000 0.210 142 L C 2.659 179.586 176.870 0.095 0.000 1.073 142 L CA 1.570 56.460 54.840 0.083 0.000 0.748 142 L CB -0.365 41.732 42.059 0.063 0.000 0.891 142 L HN 0.320 nan 8.230 nan 0.000 0.431 143 E N -0.848 119.416 120.200 0.107 0.000 2.028 143 E HA -0.272 4.078 4.350 0.001 0.000 0.191 143 E C 2.109 178.797 176.600 0.146 0.000 0.988 143 E CA 1.267 57.732 56.400 0.108 0.000 0.799 143 E CB -0.125 29.640 29.700 0.109 0.000 0.755 143 E HN 0.375 nan 8.360 nan 0.000 0.447 144 Y N 0.377 120.721 120.300 0.073 0.000 2.333 144 Y HA -0.179 4.371 4.550 0.001 0.000 0.290 144 Y C 1.925 177.945 175.900 0.200 0.000 1.144 144 Y CA 0.652 58.825 58.100 0.121 0.000 1.228 144 Y CB 0.091 38.591 38.460 0.065 0.000 0.985 144 Y HN 0.127 nan 8.280 nan 0.000 0.542 145 L N -0.676 120.688 121.223 0.236 0.000 2.131 145 L HA -0.194 4.147 4.340 0.001 0.000 0.210 145 L C 2.402 179.328 176.870 0.094 0.000 1.092 145 L CA 1.964 56.925 54.840 0.202 0.000 0.759 145 L CB -1.389 40.752 42.059 0.137 0.000 0.903 145 L HN 0.163 nan 8.230 nan 0.000 0.435 146 T N -1.520 113.058 114.554 0.039 0.000 2.821 146 T HA -0.129 4.221 4.350 0.001 0.000 0.267 146 T C 1.931 176.564 174.700 -0.111 0.000 1.046 146 T CA 1.428 63.510 62.100 -0.030 0.000 1.139 146 T CB -0.099 68.764 68.868 -0.008 0.000 0.871 146 T HN 0.283 nan 8.240 nan 0.000 0.454 147 V N 1.161 120.972 119.914 -0.171 0.000 2.913 147 V HA 0.100 4.220 4.120 0.001 0.000 0.260 147 V C 2.428 178.265 176.094 -0.428 0.000 1.098 147 V CA 1.567 63.703 62.300 -0.274 0.000 1.121 147 V CB -1.146 30.465 31.823 -0.354 0.000 0.714 147 V HN 0.432 nan 8.190 nan 0.000 0.487 148 A N 0.267 122.774 122.820 -0.522 0.000 2.032 148 A HA -0.287 4.033 4.320 0.001 0.000 0.221 148 A C 2.130 179.444 177.584 -0.450 0.000 1.165 148 A CA 2.044 53.595 52.037 -0.810 0.000 0.645 148 A CB -0.674 18.074 19.000 -0.420 0.000 0.807 148 A HN 0.772 nan 8.150 nan 0.000 0.453 149 E N -1.181 118.838 120.200 -0.301 0.000 2.478 149 E HA 0.012 4.363 4.350 0.001 0.000 0.198 149 E C 0.906 177.385 176.600 -0.201 0.000 1.046 149 E CA 0.724 56.983 56.400 -0.235 0.000 0.870 149 E CB 0.040 29.637 29.700 -0.172 0.000 0.818 149 E HN 0.251 nan 8.360 nan 0.000 0.527 150 V N 0.205 119.998 119.914 -0.200 0.000 3.346 150 V HA 0.156 4.276 4.120 0.001 0.000 0.309 150 V C -0.364 175.678 176.094 -0.087 0.000 1.457 150 V CA -0.166 62.061 62.300 -0.122 0.000 1.069 150 V CB 1.487 33.242 31.823 -0.114 0.000 0.944 150 V HN -0.053 nan 8.190 nan 0.000 0.449 151 V N 1.740 121.582 119.914 -0.121 0.000 2.368 151 V HA 0.346 4.466 4.120 0.001 0.000 0.266 151 V C 0.914 177.095 176.094 0.145 0.000 1.045 151 V CA 0.121 62.386 62.300 -0.058 0.000 0.899 151 V CB 1.239 32.944 31.823 -0.198 0.000 1.006 151 V HN 0.446 nan 8.190 nan 0.000 0.470 152 E N 2.130 122.398 120.200 0.114 0.000 2.514 152 E HA 0.166 4.517 4.350 0.001 0.000 0.215 152 E C 0.488 177.045 176.600 -0.073 0.000 0.946 152 E CA 0.137 56.599 56.400 0.103 0.000 1.038 152 E CB 1.409 31.151 29.700 0.070 0.000 1.069 152 E HN 0.572 nan 8.360 nan 0.000 0.503 153 T N 1.011 115.551 114.554 -0.024 0.000 2.912 153 T HA 0.202 4.552 4.350 0.001 0.000 0.288 153 T C 0.685 175.379 174.700 -0.011 0.000 1.030 153 T CA -0.488 61.591 62.100 -0.034 0.000 1.020 153 T CB 1.715 70.577 68.868 -0.010 0.000 1.056 153 T HN -0.150 nan 8.240 nan 0.000 0.480 154 M N 2.006 121.596 119.600 -0.017 0.000 2.175 154 M HA -0.012 4.468 4.480 0.001 0.000 0.264 154 M C 1.904 178.221 176.300 0.027 0.000 1.063 154 M CA 1.604 56.906 55.300 0.003 0.000 1.119 154 M CB -0.443 32.153 32.600 -0.007 0.000 1.377 154 M HN 0.773 nan 8.290 nan 0.000 0.415 155 E N -2.255 117.960 120.200 0.025 0.000 2.442 155 E HA -0.096 4.254 4.350 0.001 0.000 0.195 155 E C 0.820 177.455 176.600 0.059 0.000 1.030 155 E CA 0.632 57.056 56.400 0.040 0.000 0.869 155 E CB -0.300 29.419 29.700 0.031 0.000 0.857 155 E HN 0.355 nan 8.360 nan 0.000 0.505 156 D N 1.255 121.687 120.400 0.053 0.000 2.091 156 D HA -0.103 4.538 4.640 0.001 0.000 0.199 156 D C 1.883 178.253 176.300 0.116 0.000 0.980 156 D CA 0.529 54.570 54.000 0.068 0.000 0.831 156 D CB -0.191 40.629 40.800 0.033 0.000 0.987 156 D HN 0.149 nan 8.370 nan 0.000 0.460 157 L N 0.754 122.038 121.223 0.101 0.000 2.043 157 L HA -0.152 4.189 4.340 0.001 0.000 0.212 157 L C 2.211 179.186 176.870 0.174 0.000 1.075 157 L CA 1.400 56.328 54.840 0.147 0.000 0.752 157 L CB -0.773 41.348 42.059 0.103 0.000 0.891 157 L HN -0.067 nan 8.230 nan 0.000 0.432 158 V N -0.960 119.026 119.914 0.119 0.000 2.427 158 V HA -0.243 3.878 4.120 0.001 0.000 0.248 158 V C 2.396 178.558 176.094 0.113 0.000 1.051 158 V CA 1.924 64.283 62.300 0.099 0.000 1.048 158 V CB -0.885 30.977 31.823 0.065 0.000 0.666 158 V HN 0.532 nan 8.190 nan 0.000 0.456 159 T N -0.955 113.682 114.554 0.138 0.000 2.770 159 T HA -0.189 4.162 4.350 0.001 0.000 0.263 159 T C 1.768 176.604 174.700 0.227 0.000 1.039 159 T CA 1.706 63.898 62.100 0.153 0.000 1.142 159 T CB -0.382 68.583 68.868 0.161 0.000 0.868 159 T HN 0.464 nan 8.240 nan 0.000 0.435 160 Y N 2.570 122.962 120.300 0.154 0.000 2.030 160 Y HA -0.247 4.303 4.550 0.001 0.000 0.274 160 Y C 2.691 178.729 175.900 0.231 0.000 1.153 160 Y CA 1.777 60.022 58.100 0.242 0.000 1.115 160 Y CB -1.115 37.419 38.460 0.123 0.000 0.969 160 Y HN 0.154 nan 8.280 nan 0.000 0.488 161 T N 0.968 115.584 114.554 0.104 0.000 2.684 161 T HA -0.273 4.078 4.350 0.001 0.000 0.267 161 T C 1.955 176.637 174.700 -0.031 0.000 1.036 161 T CA 1.914 64.016 62.100 0.003 0.000 1.148 161 T CB -0.429 68.483 68.868 0.072 0.000 0.863 161 T HN 0.330 nan 8.240 nan 0.000 0.436 162 K N 0.913 121.320 120.400 0.011 0.000 2.089 162 K HA -0.222 4.098 4.320 0.001 0.000 0.210 162 K C 2.045 178.608 176.600 -0.062 0.000 1.048 162 K CA 1.646 57.927 56.287 -0.010 0.000 0.926 162 K CB -0.150 32.361 32.500 0.018 0.000 0.714 162 K HN 0.230 nan 8.250 nan 0.000 0.448 163 N N 0.804 119.449 118.700 -0.092 0.000 2.197 163 N HA -0.120 4.620 4.740 0.001 0.000 0.184 163 N C 1.845 177.143 175.510 -0.354 0.000 1.030 163 N CA 0.708 53.619 53.050 -0.231 0.000 0.851 163 N CB -0.450 37.865 38.487 -0.286 0.000 1.003 163 N HN 0.086 nan 8.380 nan 0.000 0.430 164 L N 1.669 122.664 121.223 -0.380 0.000 1.956 164 L HA -0.103 4.237 4.340 0.001 0.000 0.216 164 L C 2.206 178.964 176.870 -0.187 0.000 1.073 164 L CA 2.164 56.811 54.840 -0.321 0.000 0.762 164 L CB -1.434 40.420 42.059 -0.342 0.000 0.889 164 L HN 0.239 nan 8.230 nan 0.000 0.433 165 G N -0.557 108.164 108.800 -0.132 0.000 2.597 165 G HA2 -0.287 3.674 3.960 0.001 0.000 0.222 165 G HA3 -0.287 3.674 3.960 0.001 0.000 0.222 165 G C -0.826 174.030 174.900 -0.073 0.000 1.135 165 G CA 1.149 46.202 45.100 -0.078 0.000 0.759 165 G HN 0.428 nan 8.290 nan 0.000 0.595 166 P HA 0.102 nan 4.420 nan 0.000 0.231 166 P C 1.912 179.163 177.300 -0.081 0.000 1.168 166 P CA 1.394 64.447 63.100 -0.078 0.000 0.779 166 P CB -0.114 31.534 31.700 -0.085 0.000 0.844 167 G N -0.761 107.975 108.800 -0.106 0.000 2.426 167 G HA2 -0.132 3.828 3.960 0.001 0.000 0.214 167 G HA3 -0.132 3.828 3.960 0.001 0.000 0.214 167 G C 1.425 176.292 174.900 -0.054 0.000 1.156 167 G CA 0.385 45.431 45.100 -0.091 0.000 0.802 167 G HN 0.043 nan 8.290 nan 0.000 0.534 168 M N 1.068 120.637 119.600 -0.051 0.000 2.117 168 M HA -0.049 4.431 4.480 0.001 0.000 0.262 168 M C 2.630 178.918 176.300 -0.020 0.000 1.065 168 M CA 1.323 56.607 55.300 -0.026 0.000 1.114 168 M CB -1.489 31.098 32.600 -0.023 0.000 1.361 168 M HN 0.127 nan 8.290 nan 0.000 0.408 169 T N 0.118 114.656 114.554 -0.027 0.000 2.777 169 T HA -0.148 4.202 4.350 0.001 0.000 0.266 169 T C 1.938 176.627 174.700 -0.018 0.000 1.040 169 T CA 1.321 63.409 62.100 -0.020 0.000 1.141 169 T CB -0.069 68.784 68.868 -0.024 0.000 0.868 169 T HN 0.345 nan 8.240 nan 0.000 0.444 170 K N 0.270 120.655 120.400 -0.024 0.000 2.155 170 K HA 0.087 4.407 4.320 0.001 0.000 0.203 170 K C 2.320 178.913 176.600 -0.013 0.000 1.052 170 K CA 0.838 57.113 56.287 -0.020 0.000 0.948 170 K CB -0.122 32.362 32.500 -0.027 0.000 0.728 170 K HN 0.293 nan 8.250 nan 0.000 0.448 171 M N -0.196 119.397 119.600 -0.012 0.000 2.160 171 M HA -0.075 4.405 4.480 0.001 0.000 0.264 171 M C 2.075 178.375 176.300 -0.000 0.000 1.073 171 M CA 1.471 56.769 55.300 -0.004 0.000 1.142 171 M CB -0.061 32.539 32.600 -0.001 0.000 1.358 171 M HN 0.205 nan 8.290 nan 0.000 0.422 172 A N 1.004 123.823 122.820 -0.001 0.000 1.908 172 A HA -0.257 4.063 4.320 0.001 0.000 0.218 172 A C 2.101 179.686 177.584 0.001 0.000 1.181 172 A CA 2.264 54.303 52.037 0.002 0.000 0.627 172 A CB -0.879 18.122 19.000 0.002 0.000 0.818 172 A HN 0.640 nan 8.150 nan 0.000 0.445 173 K N -0.426 119.972 120.400 -0.002 0.000 1.991 173 K HA -0.215 4.105 4.320 0.001 0.000 0.212 173 K C 2.061 178.660 176.600 -0.002 0.000 1.049 173 K CA 2.188 58.474 56.287 -0.002 0.000 0.932 173 K CB -0.391 32.106 32.500 -0.005 0.000 0.717 173 K HN 0.499 nan 8.250 nan 0.000 0.441 174 M N 0.500 120.098 119.600 -0.003 0.000 2.117 174 M HA -0.138 4.343 4.480 0.001 0.000 0.262 174 M C 2.123 178.422 176.300 -0.001 0.000 1.065 174 M CA 1.123 56.420 55.300 -0.004 0.000 1.114 174 M CB -0.326 32.272 32.600 -0.005 0.000 1.361 174 M HN 0.138 nan 8.290 nan 0.000 0.408 175 I N 0.773 121.345 120.570 0.004 0.000 2.493 175 I HA -0.217 3.953 4.170 0.001 0.000 0.254 175 I C 1.931 178.054 176.117 0.010 0.000 1.160 175 I CA 1.559 62.864 61.300 0.009 0.000 1.445 175 I CB -1.338 36.670 38.000 0.013 0.000 1.086 175 I HN 0.349 nan 8.210 nan 0.000 0.433 176 D N 0.693 121.097 120.400 0.007 0.000 2.091 176 D HA -0.157 4.484 4.640 0.001 0.000 0.199 176 D C 2.015 178.317 176.300 0.004 0.000 0.980 176 D CA 1.237 55.241 54.000 0.007 0.000 0.831 176 D CB 0.207 41.009 40.800 0.005 0.000 0.987 176 D HN 0.358 nan 8.370 nan 0.000 0.460 177 E N 0.132 120.332 120.200 -0.000 0.000 2.013 177 E HA -0.256 4.095 4.350 0.001 0.000 0.202 177 E C 2.255 178.852 176.600 -0.005 0.000 1.018 177 E CA 0.668 57.065 56.400 -0.005 0.000 0.834 177 E CB -0.239 29.455 29.700 -0.010 0.000 0.770 177 E HN 0.049 nan 8.360 nan 0.000 0.459 178 R N 1.158 121.653 120.500 -0.008 0.000 2.159 178 R HA -0.272 4.069 4.340 0.001 0.000 0.252 178 R C 2.348 178.657 176.300 0.014 0.000 1.144 178 R CA 2.567 58.665 56.100 -0.004 0.000 0.961 178 R CB -0.644 29.655 30.300 -0.002 0.000 0.877 178 R HN 0.414 nan 8.270 nan 0.000 0.444 179 Q N 0.122 119.934 119.800 0.020 0.000 2.084 179 Q HA -0.134 4.206 4.340 0.001 0.000 0.202 179 Q C 1.219 177.235 176.000 0.027 0.000 0.978 179 Q CA 1.555 57.378 55.803 0.033 0.000 0.844 179 Q CB -0.734 28.024 28.738 0.034 0.000 0.898 179 Q HN 0.366 nan 8.270 nan 0.000 0.426 180 Q N -0.253 119.556 119.800 0.015 0.000 2.294 180 Q HA -0.047 4.294 4.340 0.001 0.000 0.207 180 Q C -0.007 175.995 176.000 0.004 0.000 0.887 180 Q CA 0.359 56.166 55.803 0.008 0.000 0.987 180 Q CB 0.153 28.892 28.738 0.002 0.000 1.101 180 Q HN 0.317 nan 8.270 nan 0.000 0.447 181 E N -1.246 118.961 120.200 0.011 0.000 2.629 181 E HA 0.153 4.504 4.350 0.001 0.000 0.203 181 E C -0.949 175.666 176.600 0.026 0.000 0.939 181 E CA 0.095 56.499 56.400 0.007 0.000 1.439 181 E CB 0.592 30.290 29.700 -0.003 0.000 1.490 181 E HN 0.207 nan 8.360 nan 0.000 0.804 182 L N 1.359 122.609 121.223 0.045 0.000 2.326 182 L HA 0.304 4.644 4.340 0.001 0.000 0.278 182 L C 1.704 178.601 176.870 0.046 0.000 1.092 182 L CA 0.379 55.265 54.840 0.078 0.000 0.810 182 L CB 1.543 43.678 42.059 0.127 0.000 1.153 182 L HN 0.066 nan 8.230 nan 0.000 0.439 183 T N -2.158 112.411 114.554 0.025 0.000 2.978 183 T HA 0.002 4.353 4.350 0.001 0.000 0.262 183 T C 0.887 175.508 174.700 -0.131 0.000 1.063 183 T CA 0.419 62.478 62.100 -0.070 0.000 1.140 183 T CB -0.104 68.686 68.868 -0.130 0.000 0.886 183 T HN 0.339 nan 8.240 nan 0.000 0.470 184 H N 1.988 121.043 119.070 -0.025 0.000 2.646 184 H HA 0.259 4.815 4.556 0.001 0.000 0.325 184 H C 1.189 176.444 175.328 -0.122 0.000 1.075 184 H CA -0.291 55.675 56.048 -0.137 0.000 1.421 184 H CB 1.524 31.059 29.762 -0.378 0.000 1.461 184 H HN 0.345 nan 8.280 nan 0.000 0.525 185 Q N 2.634 122.466 119.800 0.053 0.000 2.167 185 Q HA -0.125 4.216 4.340 0.001 0.000 0.202 185 Q C 0.746 176.746 176.000 -0.001 0.000 0.970 185 Q CA 1.094 56.909 55.803 0.020 0.000 0.855 185 Q CB 0.497 29.244 28.738 0.016 0.000 0.911 185 Q HN 0.553 nan 8.270 nan 0.000 0.438 186 E N -0.235 119.924 120.200 -0.068 0.000 2.107 186 E HA -0.132 4.219 4.350 0.001 0.000 0.191 186 E C 1.749 178.374 176.600 0.040 0.000 0.982 186 E CA 1.017 57.380 56.400 -0.063 0.000 0.809 186 E CB -0.272 29.360 29.700 -0.113 0.000 0.756 186 E HN 0.632 nan 8.360 nan 0.000 0.459 187 H N 0.055 119.157 119.070 0.053 0.000 2.299 187 H HA 0.074 4.630 4.556 0.001 0.000 0.302 187 H C 2.336 177.691 175.328 0.045 0.000 1.078 187 H CA 0.862 56.940 56.048 0.050 0.000 1.323 187 H CB 0.082 29.891 29.762 0.078 0.000 1.381 187 H HN -0.034 nan 8.280 nan 0.000 0.498 188 R N 0.504 121.104 120.500 0.166 0.000 2.134 188 R HA -0.177 4.163 4.340 0.001 0.000 0.248 188 R C 2.375 178.716 176.300 0.068 0.000 1.143 188 R CA 1.786 57.943 56.100 0.094 0.000 0.957 188 R CB -0.542 29.797 30.300 0.065 0.000 0.867 188 R HN 0.178 nan 8.270 nan 0.000 0.441 189 V N 0.876 120.825 119.914 0.059 0.000 2.427 189 V HA -0.256 3.864 4.120 0.001 0.000 0.248 189 V C 2.307 178.427 176.094 0.044 0.000 1.051 189 V CA 1.668 63.992 62.300 0.041 0.000 1.048 189 V CB -0.346 31.494 31.823 0.029 0.000 0.666 189 V HN 0.333 nan 8.190 nan 0.000 0.456 190 M N -0.881 118.755 119.600 0.061 0.000 2.077 190 M HA -0.139 4.342 4.480 0.001 0.000 0.261 190 M C 2.177 178.504 176.300 0.046 0.000 1.070 190 M CA 1.964 57.297 55.300 0.055 0.000 1.125 190 M CB -0.417 32.228 32.600 0.074 0.000 1.339 190 M HN 0.240 nan 8.290 nan 0.000 0.409 191 L N -0.684 120.572 121.223 0.054 0.000 1.989 191 L HA -0.237 4.103 4.340 0.001 0.000 0.211 191 L C 2.417 179.307 176.870 0.033 0.000 1.071 191 L CA 1.253 56.118 54.840 0.042 0.000 0.749 191 L CB -0.922 41.166 42.059 0.048 0.000 0.890 191 L HN 0.176 nan 8.230 nan 0.000 0.431 192 V N 0.074 120.009 119.914 0.034 0.000 2.295 192 V HA -0.261 3.860 4.120 0.001 0.000 0.246 192 V C 2.243 178.350 176.094 0.023 0.000 1.049 192 V CA 1.891 64.206 62.300 0.026 0.000 1.024 192 V CB -0.700 31.138 31.823 0.025 0.000 0.648 192 V HN 0.475 nan 8.190 nan 0.000 0.447 193 N N 0.248 118.963 118.700 0.024 0.000 2.120 193 N HA -0.119 4.621 4.740 0.001 0.000 0.188 193 N C 2.093 177.615 175.510 0.020 0.000 1.024 193 N CA 1.768 54.830 53.050 0.020 0.000 0.852 193 N CB -0.434 38.065 38.487 0.019 0.000 1.003 193 N HN 0.407 nan 8.380 nan 0.000 0.424 194 S N 0.733 116.447 115.700 0.022 0.000 2.355 194 S HA -0.072 4.398 4.470 0.001 0.000 0.222 194 S C 1.889 176.502 174.600 0.022 0.000 1.031 194 S CA 0.794 59.007 58.200 0.022 0.000 0.993 194 S CB -0.176 63.038 63.200 0.023 0.000 0.859 194 S HN 0.204 nan 8.310 nan 0.000 0.453 195 M N 2.499 122.112 119.600 0.022 0.000 2.149 195 M HA -0.044 4.437 4.480 0.001 0.000 0.261 195 M C 1.509 177.820 176.300 0.018 0.000 1.064 195 M CA 1.367 56.679 55.300 0.020 0.000 1.102 195 M CB -0.962 31.649 32.600 0.018 0.000 1.369 195 M HN 0.206 nan 8.290 nan 0.000 0.408 196 N N -1.374 117.337 118.700 0.017 0.000 2.188 196 N HA -0.107 4.633 4.740 0.001 0.000 0.184 196 N C 1.194 176.714 175.510 0.017 0.000 1.018 196 N CA 1.891 54.950 53.050 0.016 0.000 0.858 196 N CB -0.024 38.471 38.487 0.014 0.000 0.989 196 N HN 0.455 nan 8.380 nan 0.000 0.426 197 T N -1.066 113.499 114.554 0.018 0.000 2.867 197 T HA -0.033 4.318 4.350 0.001 0.000 0.268 197 T C 1.870 176.584 174.700 0.023 0.000 1.057 197 T CA 0.737 62.848 62.100 0.019 0.000 1.136 197 T CB -0.142 68.737 68.868 0.018 0.000 0.874 197 T HN 0.002 nan 8.240 nan 0.000 0.466 198 V N 1.072 121.001 119.914 0.025 0.000 2.591 198 V HA -0.018 4.102 4.120 0.001 0.000 0.249 198 V C 2.474 178.585 176.094 0.028 0.000 1.053 198 V CA 1.181 63.499 62.300 0.030 0.000 1.068 198 V CB -0.369 31.473 31.823 0.030 0.000 0.689 198 V HN 0.392 nan 8.190 nan 0.000 0.462 199 K N -0.035 120.378 120.400 0.023 0.000 2.148 199 K HA -0.170 4.151 4.320 0.001 0.000 0.204 199 K C 2.052 178.665 176.600 0.022 0.000 1.050 199 K CA 1.447 57.746 56.287 0.020 0.000 0.942 199 K CB -0.032 32.477 32.500 0.015 0.000 0.724 199 K HN 0.524 nan 8.250 nan 0.000 0.446 200 E N 0.184 120.397 120.200 0.022 0.000 2.299 200 E HA -0.043 4.308 4.350 0.001 0.000 0.193 200 E C 1.555 178.171 176.600 0.028 0.000 0.998 200 E CA 0.411 56.824 56.400 0.022 0.000 0.851 200 E CB 0.260 29.971 29.700 0.018 0.000 0.795 200 E HN 0.186 nan 8.360 nan 0.000 0.492 201 L N 0.249 121.492 121.223 0.033 0.000 2.477 201 L HA -0.001 4.339 4.340 0.001 0.000 0.220 201 L C 2.006 178.906 176.870 0.051 0.000 1.106 201 L CA -0.162 54.703 54.840 0.042 0.000 0.851 201 L CB 0.014 42.100 42.059 0.046 0.000 0.994 201 L HN 0.172 nan 8.230 nan 0.000 0.462 202 L N 1.542 122.794 121.223 0.048 0.000 1.990 202 L HA -0.149 4.191 4.340 0.001 0.000 0.213 202 L C -0.504 176.402 176.870 0.061 0.000 1.072 202 L CA 2.428 57.300 54.840 0.055 0.000 0.755 202 L CB -1.415 40.667 42.059 0.039 0.000 0.889 202 L HN 0.084 nan 8.230 nan 0.000 0.432 203 P HA -0.060 nan 4.420 nan 0.000 0.221 203 P C 1.938 179.271 177.300 0.055 0.000 1.150 203 P CA 1.011 64.141 63.100 0.049 0.000 0.800 203 P CB 0.070 31.792 31.700 0.037 0.000 0.787 204 V N -0.691 119.255 119.914 0.053 0.000 2.667 204 V HA -0.151 3.969 4.120 0.001 0.000 0.252 204 V C 2.235 178.369 176.094 0.067 0.000 1.065 204 V CA 1.117 63.449 62.300 0.054 0.000 1.083 204 V CB -1.026 30.826 31.823 0.048 0.000 0.692 204 V HN 0.077 nan 8.190 nan 0.000 0.468 205 L N 0.240 121.510 121.223 0.078 0.000 2.023 205 L HA -0.025 4.315 4.340 0.001 0.000 0.205 205 L C 2.241 179.174 176.870 0.105 0.000 1.073 205 L CA 1.930 56.825 54.840 0.092 0.000 0.745 205 L CB -0.525 41.603 42.059 0.115 0.000 0.900 205 L HN 0.139 nan 8.230 nan 0.000 0.435 206 I N 0.106 120.748 120.570 0.119 0.000 2.361 206 I HA -0.224 3.946 4.170 0.001 0.000 0.251 206 I C 2.666 178.843 176.117 0.101 0.000 1.133 206 I CA 1.429 62.807 61.300 0.130 0.000 1.413 206 I CB -1.644 36.429 38.000 0.122 0.000 1.073 206 I HN 0.546 nan 8.210 nan 0.000 0.424 207 S N 2.309 118.058 115.700 0.082 0.000 2.344 207 S HA -0.158 4.313 4.470 0.001 0.000 0.217 207 S C 2.338 176.984 174.600 0.077 0.000 1.033 207 S CA 1.187 59.428 58.200 0.070 0.000 1.017 207 S CB -0.805 62.429 63.200 0.058 0.000 0.941 207 S HN 0.391 nan 8.310 nan 0.000 0.430 208 A N 1.628 124.494 122.820 0.078 0.000 2.024 208 A HA 0.042 4.363 4.320 0.001 0.000 0.220 208 A C 2.369 180.021 177.584 0.113 0.000 1.164 208 A CA 1.705 53.791 52.037 0.083 0.000 0.643 208 A CB -0.809 18.230 19.000 0.065 0.000 0.806 208 A HN 0.657 nan 8.150 nan 0.000 0.451 209 M N -1.248 118.420 119.600 0.112 0.000 2.156 209 M HA -0.093 4.388 4.480 0.001 0.000 0.264 209 M C 2.249 178.654 176.300 0.175 0.000 1.067 209 M CA 1.913 57.306 55.300 0.155 0.000 1.131 209 M CB -0.259 32.407 32.600 0.110 0.000 1.368 209 M HN 0.479 nan 8.290 nan 0.000 0.416 210 K N 1.361 121.831 120.400 0.116 0.000 2.097 210 K HA -0.077 4.244 4.320 0.001 0.000 0.205 210 K C 1.518 178.156 176.600 0.063 0.000 1.050 210 K CA 1.314 57.648 56.287 0.078 0.000 0.938 210 K CB -0.167 32.370 32.500 0.063 0.000 0.718 210 K HN 0.255 nan 8.250 nan 0.000 0.442 211 I N 0.491 121.112 120.570 0.084 0.000 2.493 211 I HA -0.175 3.995 4.170 0.001 0.000 0.254 211 I C 1.901 178.077 176.117 0.098 0.000 1.160 211 I CA 0.601 61.944 61.300 0.073 0.000 1.445 211 I CB -0.146 37.902 38.000 0.080 0.000 1.086 211 I HN 0.223 nan 8.210 nan 0.000 0.433 212 F N 0.793 120.742 119.950 -0.001 0.000 2.118 212 F HA -0.069 4.459 4.527 0.001 0.000 0.293 212 F C 2.196 177.988 175.800 -0.013 0.000 1.102 212 F CA 1.235 59.228 58.000 -0.011 0.000 1.247 212 F CB -0.529 38.458 39.000 -0.023 0.000 1.017 212 F HN -0.280 nan 8.300 nan 0.000 0.475 213 V N 0.462 120.255 119.914 -0.202 0.000 3.026 213 V HA -0.204 3.916 4.120 0.001 0.000 0.265 213 V C 1.802 177.779 176.094 -0.193 0.000 1.121 213 V CA 2.315 64.459 62.300 -0.260 0.000 1.142 213 V CB -1.089 30.701 31.823 -0.056 0.000 0.730 213 V HN 0.734 nan 8.190 nan 0.000 0.503 214 T N -7.340 107.132 114.554 -0.136 0.000 2.966 214 T HA -0.010 4.340 4.350 0.001 0.000 0.254 214 T C 1.543 176.194 174.700 -0.082 0.000 0.961 214 T CA 0.659 62.706 62.100 -0.088 0.000 0.915 214 T CB 0.219 69.064 68.868 -0.039 0.000 1.186 214 T HN 0.193 nan 8.240 nan 0.000 0.505 215 T N 1.573 116.079 114.554 -0.079 0.000 3.118 215 T HA 0.195 4.545 4.350 0.001 0.000 0.260 215 T C 1.126 175.774 174.700 -0.087 0.000 1.139 215 T CA 0.627 62.697 62.100 -0.050 0.000 1.085 215 T CB -0.247 68.618 68.868 -0.004 0.000 0.934 215 T HN 0.318 nan 8.240 nan 0.000 0.518 216 K N 1.426 121.722 120.400 -0.174 0.000 2.827 216 K HA 0.217 4.537 4.320 0.001 0.000 0.222 216 K C 0.040 176.555 176.600 -0.142 0.000 1.114 216 K CA 0.047 56.209 56.287 -0.210 0.000 1.206 216 K CB -0.004 32.238 32.500 -0.429 0.000 1.035 216 K HN 0.166 nan 8.250 nan 0.000 0.464 217 N N -1.339 117.305 118.700 -0.094 0.000 2.036 217 N HA 0.054 4.794 4.740 0.001 0.000 0.224 217 N C -1.520 173.964 175.510 -0.043 0.000 1.381 217 N CA -0.147 52.864 53.050 -0.066 0.000 0.746 217 N CB 1.615 40.063 38.487 -0.064 0.000 1.213 217 N HN -0.138 nan 8.380 nan 0.000 0.524 218 S N 1.206 116.883 115.700 -0.040 0.000 2.389 218 S HA 0.172 4.643 4.470 0.001 0.000 0.201 218 S C -0.461 174.126 174.600 -0.021 0.000 1.422 218 S CA -0.916 57.269 58.200 -0.025 0.000 1.216 218 S CB 0.524 63.712 63.200 -0.019 0.000 1.130 218 S HN 0.277 nan 8.310 nan 0.000 0.465 219 K N 1.867 122.256 120.400 -0.020 0.000 2.552 219 K HA 0.054 4.375 4.320 0.001 0.000 0.276 219 K C 0.091 176.686 176.600 -0.008 0.000 0.960 219 K CA 0.365 56.643 56.287 -0.015 0.000 0.961 219 K CB -0.102 32.391 32.500 -0.012 0.000 0.902 219 K HN 0.279 nan 8.250 nan 0.000 0.515 220 N N 0.452 119.149 118.700 -0.004 0.000 2.727 220 N HA -0.170 4.571 4.740 0.001 0.000 0.251 220 N C -1.296 174.216 175.510 0.003 0.000 1.040 220 N CA 0.899 53.950 53.050 0.001 0.000 0.712 220 N CB -0.825 37.662 38.487 0.000 0.000 0.912 220 N HN 0.705 nan 8.380 nan 0.000 0.545 221 Q N -0.782 119.020 119.800 0.004 0.000 2.351 221 Q HA 0.693 5.034 4.340 0.001 0.000 0.273 221 Q C 0.741 176.753 176.000 0.020 0.000 1.077 221 Q CA -0.439 55.369 55.803 0.008 0.000 0.843 221 Q CB 1.276 30.014 28.738 0.000 0.000 1.367 221 Q HN 0.300 nan 8.270 nan 0.000 0.449 222 G N 2.932 111.747 108.800 0.025 0.000 3.213 222 G HA2 0.121 4.082 3.960 0.001 0.000 0.263 222 G HA3 0.121 4.082 3.960 0.001 0.000 0.263 222 G C 0.554 175.486 174.900 0.053 0.000 0.829 222 G CA -0.087 45.033 45.100 0.034 0.000 1.983 222 G HN 0.572 nan 8.290 nan 0.000 0.616 223 I N 0.303 120.912 120.570 0.065 0.000 2.094 223 I HA -0.122 4.048 4.170 0.001 0.000 0.234 223 I C 2.490 178.678 176.117 0.119 0.000 1.063 223 I CA 1.164 62.535 61.300 0.118 0.000 1.328 223 I CB -0.399 37.677 38.000 0.127 0.000 1.058 223 I HN 0.425 nan 8.210 nan 0.000 0.400 224 E N 0.515 120.760 120.200 0.074 0.000 2.236 224 E HA -0.306 4.045 4.350 0.001 0.000 0.205 224 E C 1.843 178.452 176.600 0.016 0.000 1.028 224 E CA 1.818 58.237 56.400 0.030 0.000 0.827 224 E CB -0.103 29.607 29.700 0.015 0.000 0.735 224 E HN 0.496 nan 8.360 nan 0.000 0.470 225 E N -0.040 120.182 120.200 0.038 0.000 2.150 225 E HA -0.107 4.244 4.350 0.001 0.000 0.193 225 E C 1.765 178.394 176.600 0.047 0.000 0.985 225 E CA 1.025 57.451 56.400 0.043 0.000 0.814 225 E CB -0.090 29.639 29.700 0.047 0.000 0.752 225 E HN 0.297 nan 8.360 nan 0.000 0.466 226 A N 0.208 123.064 122.820 0.061 0.000 1.930 226 A HA -0.026 4.294 4.320 0.001 0.000 0.215 226 A C 2.071 179.649 177.584 -0.011 0.000 1.176 226 A CA 0.690 52.770 52.037 0.072 0.000 0.632 226 A CB -0.385 18.711 19.000 0.160 0.000 0.819 226 A HN 0.156 nan 8.150 nan 0.000 0.445 227 L N -0.865 120.310 121.223 -0.081 0.000 2.007 227 L HA -0.154 4.186 4.340 0.001 0.000 0.205 227 L C 2.534 179.296 176.870 -0.181 0.000 1.073 227 L CA 1.660 56.356 54.840 -0.239 0.000 0.744 227 L CB -0.465 41.432 42.059 -0.271 0.000 0.898 227 L HN 0.235 nan 8.230 nan 0.000 0.435 228 K N 0.172 120.492 120.400 -0.134 0.000 2.052 228 K HA -0.231 4.089 4.320 0.001 0.000 0.215 228 K C 1.926 178.471 176.600 -0.092 0.000 1.053 228 K CA 2.092 58.284 56.287 -0.160 0.000 0.934 228 K CB -0.249 32.213 32.500 -0.064 0.000 0.717 228 K HN 0.247 nan 8.250 nan 0.000 0.450 229 N N 0.214 118.936 118.700 0.037 0.000 2.069 229 N HA -0.175 4.566 4.740 0.001 0.000 0.191 229 N C 1.698 177.252 175.510 0.074 0.000 1.031 229 N CA 1.019 54.147 53.050 0.130 0.000 0.852 229 N CB -0.266 38.284 38.487 0.105 0.000 1.018 229 N HN 0.166 nan 8.380 nan 0.000 0.423 230 R N 0.889 121.381 120.500 -0.014 0.000 2.094 230 R HA -0.097 4.243 4.340 0.001 0.000 0.239 230 R C 1.517 177.785 176.300 -0.054 0.000 1.137 230 R CA 1.418 57.491 56.100 -0.045 0.000 0.943 230 R CB -0.247 29.967 30.300 -0.144 0.000 0.850 230 R HN 0.302 nan 8.270 nan 0.000 0.433 231 N N 0.162 118.784 118.700 -0.130 0.000 2.043 231 N HA -0.180 4.561 4.740 0.001 0.000 0.193 231 N C 1.817 177.263 175.510 -0.107 0.000 1.037 231 N CA 1.437 54.386 53.050 -0.169 0.000 0.851 231 N CB -0.710 37.615 38.487 -0.271 0.000 1.027 231 N HN 0.209 nan 8.380 nan 0.000 0.422 232 F N 1.539 121.471 119.950 -0.029 0.000 2.087 232 F HA -0.249 4.278 4.527 0.001 0.000 0.299 232 F C 2.539 178.335 175.800 -0.007 0.000 1.100 232 F CA 1.314 59.304 58.000 -0.015 0.000 1.226 232 F CB -0.533 38.460 39.000 -0.011 0.000 0.983 232 F HN 0.067 nan 8.300 nan 0.000 0.479 233 T N -0.422 114.249 114.554 0.196 0.000 2.720 233 T HA -0.180 4.171 4.350 0.001 0.000 0.268 233 T C 2.033 176.787 174.700 0.090 0.000 1.037 233 T CA 1.479 63.652 62.100 0.122 0.000 1.144 233 T CB -0.644 68.280 68.868 0.093 0.000 0.864 233 T HN 0.048 nan 8.240 nan 0.000 0.444 234 V N 1.468 121.421 119.914 0.065 0.000 2.407 234 V HA -0.166 3.954 4.120 0.001 0.000 0.248 234 V C 2.536 178.660 176.094 0.050 0.000 1.055 234 V CA 1.872 64.201 62.300 0.049 0.000 1.049 234 V CB -0.627 31.203 31.823 0.012 0.000 0.662 234 V HN 0.576 nan 8.190 nan 0.000 0.455 235 E N 0.516 120.751 120.200 0.058 0.000 2.051 235 E HA -0.284 4.067 4.350 0.001 0.000 0.192 235 E C 2.219 178.866 176.600 0.078 0.000 0.991 235 E CA 1.584 58.024 56.400 0.067 0.000 0.799 235 E CB -0.035 29.723 29.700 0.097 0.000 0.748 235 E HN 0.555 nan 8.360 nan 0.000 0.449 236 K N -0.020 120.438 120.400 0.097 0.000 2.025 236 K HA -0.084 4.237 4.320 0.001 0.000 0.207 236 K C 2.200 178.833 176.600 0.055 0.000 1.049 236 K CA 1.963 58.292 56.287 0.071 0.000 0.933 236 K CB -0.096 32.444 32.500 0.067 0.000 0.714 236 K HN 0.206 nan 8.250 nan 0.000 0.438 237 M N 0.082 119.717 119.600 0.059 0.000 2.279 237 M HA -0.137 4.343 4.480 0.001 0.000 0.264 237 M C 2.056 178.385 176.300 0.049 0.000 1.062 237 M CA 1.256 56.588 55.300 0.053 0.000 1.099 237 M CB -0.130 32.506 32.600 0.061 0.000 1.394 237 M HN 0.012 nan 8.290 nan 0.000 0.426 238 S N 0.669 116.398 115.700 0.049 0.000 2.362 238 S HA 0.022 4.493 4.470 0.001 0.000 0.221 238 S C 2.220 176.842 174.600 0.037 0.000 1.032 238 S CA 1.065 59.291 58.200 0.043 0.000 0.973 238 S CB -0.316 62.907 63.200 0.039 0.000 0.849 238 S HN 0.545 nan 8.310 nan 0.000 0.465 239 A N 2.255 125.097 122.820 0.037 0.000 1.884 239 A HA -0.212 4.109 4.320 0.001 0.000 0.219 239 A C 2.071 179.671 177.584 0.027 0.000 1.197 239 A CA 1.645 53.700 52.037 0.030 0.000 0.637 239 A CB -0.658 18.361 19.000 0.032 0.000 0.827 239 A HN 0.364 nan 8.150 nan 0.000 0.450 240 E N 0.031 120.249 120.200 0.030 0.000 2.012 240 E HA -0.197 4.154 4.350 0.001 0.000 0.197 240 E C 2.014 178.631 176.600 0.027 0.000 1.007 240 E CA 1.576 57.993 56.400 0.027 0.000 0.816 240 E CB -0.639 29.079 29.700 0.030 0.000 0.762 240 E HN 0.746 nan 8.360 nan 0.000 0.451 241 I N 1.650 122.239 120.570 0.032 0.000 2.423 241 I HA -0.254 3.917 4.170 0.001 0.000 0.254 241 I C 2.033 178.168 176.117 0.030 0.000 1.151 241 I CA 0.780 62.100 61.300 0.032 0.000 1.421 241 I CB -0.416 37.608 38.000 0.039 0.000 1.079 241 I HN 0.046 nan 8.210 nan 0.000 0.431 242 N N 0.829 119.546 118.700 0.028 0.000 2.250 242 N HA -0.176 4.564 4.740 0.001 0.000 0.181 242 N C 1.802 177.321 175.510 0.016 0.000 1.017 242 N CA 1.194 54.258 53.050 0.024 0.000 0.866 242 N CB -0.068 38.432 38.487 0.021 0.000 0.985 242 N HN 0.447 nan 8.380 nan 0.000 0.429 243 E N 1.693 121.902 120.200 0.015 0.000 2.021 243 E HA -0.159 4.192 4.350 0.001 0.000 0.200 243 E C 1.959 178.565 176.600 0.011 0.000 1.015 243 E CA 1.362 57.768 56.400 0.010 0.000 0.824 243 E CB -0.502 29.207 29.700 0.014 0.000 0.762 243 E HN 0.260 nan 8.360 nan 0.000 0.454 244 I N 0.385 120.965 120.570 0.018 0.000 2.074 244 I HA -0.357 3.814 4.170 0.001 0.000 0.238 244 I C 2.620 178.749 176.117 0.020 0.000 1.037 244 I CA 1.877 63.189 61.300 0.020 0.000 1.301 244 I CB -0.458 37.556 38.000 0.024 0.000 1.016 244 I HN 0.253 nan 8.210 nan 0.000 0.400 245 I N 0.083 120.670 120.570 0.027 0.000 2.113 245 I HA -0.399 3.772 4.170 0.001 0.000 0.242 245 I C 2.786 178.925 176.117 0.037 0.000 1.057 245 I CA 1.747 63.070 61.300 0.039 0.000 1.314 245 I CB -0.354 37.673 38.000 0.046 0.000 1.022 245 I HN 0.193 nan 8.210 nan 0.000 0.408 246 R N -0.043 120.466 120.500 0.015 0.000 2.073 246 R HA -0.175 4.166 4.340 0.001 0.000 0.234 246 R C 2.336 178.620 176.300 -0.028 0.000 1.134 246 R CA 1.822 57.915 56.100 -0.011 0.000 0.952 246 R CB -0.761 29.519 30.300 -0.033 0.000 0.850 246 R HN 0.467 nan 8.270 nan 0.000 0.433 247 V N 0.204 120.098 119.914 -0.033 0.000 2.469 247 V HA -0.187 3.934 4.120 0.001 0.000 0.251 247 V C 1.816 177.870 176.094 -0.066 0.000 1.064 247 V CA 1.693 63.949 62.300 -0.075 0.000 1.066 247 V CB -0.415 31.370 31.823 -0.063 0.000 0.667 247 V HN 0.254 nan 8.190 nan 0.000 0.461 248 L N -0.348 120.870 121.223 -0.008 0.000 2.056 248 L HA -0.162 4.179 4.340 0.001 0.000 0.207 248 L C 2.952 179.859 176.870 0.062 0.000 1.078 248 L CA 2.239 57.089 54.840 0.017 0.000 0.749 248 L CB -0.591 41.487 42.059 0.032 0.000 0.901 248 L HN 0.344 nan 8.230 nan 0.000 0.433 249 Q N -0.602 119.264 119.800 0.110 0.000 2.050 249 Q HA -0.259 4.082 4.340 0.001 0.000 0.202 249 Q C 2.196 178.321 176.000 0.209 0.000 0.980 249 Q CA 1.639 57.608 55.803 0.277 0.000 0.840 249 Q CB -0.287 28.605 28.738 0.258 0.000 0.898 249 Q HN 0.292 nan 8.270 nan 0.000 0.424 250 L N 0.290 121.519 121.223 0.011 0.000 1.990 250 L HA -0.245 4.096 4.340 0.001 0.000 0.213 250 L C 2.067 178.934 176.870 -0.007 0.000 1.072 250 L CA 2.250 57.059 54.840 -0.052 0.000 0.755 250 L CB -0.993 40.983 42.059 -0.138 0.000 0.889 250 L HN 0.202 nan 8.230 nan 0.000 0.432 251 T N -1.924 112.602 114.554 -0.046 0.000 2.708 251 T HA -0.113 4.237 4.350 0.001 0.000 0.266 251 T C 1.275 175.970 174.700 -0.009 0.000 1.037 251 T CA 1.450 63.533 62.100 -0.028 0.000 1.146 251 T CB -0.268 68.576 68.868 -0.040 0.000 0.865 251 T HN 0.313 nan 8.240 nan 0.000 0.435 252 S N 1.204 116.921 115.700 0.030 0.000 2.468 252 S HA 0.333 4.803 4.470 0.001 0.000 0.190 252 S C -1.380 173.277 174.600 0.095 0.000 1.445 252 S CA -0.846 57.351 58.200 -0.004 0.000 1.084 252 S CB -0.216 62.963 63.200 -0.035 0.000 1.175 252 S HN 0.423 nan 8.310 nan 0.000 0.484 253 W N 4.119 125.374 121.300 -0.076 0.000 2.587 253 W HA 0.287 4.948 4.660 0.001 0.000 0.324 253 W C -0.867 175.635 176.519 -0.029 0.000 1.040 253 W CA -0.932 56.390 57.345 -0.038 0.000 1.222 253 W CB 1.170 30.618 29.460 -0.019 0.000 1.381 253 W HN 0.452 nan 8.180 nan 0.000 0.483 254 D N 2.992 123.081 120.400 -0.518 0.000 2.515 254 D HA -0.170 4.470 4.640 0.001 0.000 0.230 254 D C 0.329 176.578 176.300 -0.086 0.000 1.181 254 D CA 0.722 54.504 54.000 -0.363 0.000 0.875 254 D CB 1.108 41.577 40.800 -0.552 0.000 1.213 254 D HN 0.517 nan 8.370 nan 0.000 0.478 255 E N -0.862 119.305 120.200 -0.056 0.000 2.475 255 E HA -0.004 4.347 4.350 0.001 0.000 0.205 255 E C 0.001 176.613 176.600 0.020 0.000 0.822 255 E CA -0.169 56.242 56.400 0.018 0.000 1.240 255 E CB 0.645 30.355 29.700 0.018 0.000 1.222 255 E HN 0.302 nan 8.360 nan 0.000 0.581 256 D N 0.301 120.688 120.400 -0.021 0.000 2.755 256 D HA 0.331 4.971 4.640 0.001 0.000 0.257 256 D C -0.990 175.278 176.300 -0.054 0.000 1.291 256 D CA 0.156 54.148 54.000 -0.014 0.000 0.836 256 D CB 1.233 42.018 40.800 -0.024 0.000 1.059 256 D HN 0.060 nan 8.370 nan 0.000 0.486 257 A N 0.483 123.273 122.820 -0.050 0.000 2.517 257 A HA 0.388 4.708 4.320 0.001 0.000 0.300 257 A C -0.755 176.849 177.584 0.033 0.000 1.225 257 A CA -0.737 51.196 52.037 -0.173 0.000 0.883 257 A CB -0.464 18.314 19.000 -0.371 0.000 1.459 257 A HN 0.289 nan 8.150 nan 0.000 0.437 258 W N 0.000 121.292 121.300 -0.013 0.000 2.388 258 W HA 0.000 4.661 4.660 0.001 0.000 0.303 258 W CA 0.000 57.368 57.345 0.038 0.000 1.226 258 W CB 0.000 29.480 29.460 0.034 0.000 1.126 258 W HN 0.000 nan 8.180 nan 0.000 0.535