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 2d2c_1_C DATA FIRST_RESID 1 DATA SEQUENCE YPFWAQQTYP PTPREPTGRI VCANCHLAAK PAEVEVPQSV LPDTVFKAVV DATA SEQUENCE KIPYDTKLQQ VAADGSKVGL NVGAVLMLPE GFKIAPEERI PEELKKEVGD DATA SEQUENCE VYFQPYKEGQ DNVLLVGPLP GEQYQEIVFP VLSPNPTTDK NIHFGKYAIH DATA SEQUENCE LGANRGRGQI YPTGEKSNNN VFTASATGTI TKIAKEEDEY GNVKYQVSIQ DATA SEQUENCE TDSGKTVVDT IPAGPELIVS EGQAVKAGEA LTNNPNVGGF GQDDTEIVLQ DATA SEQUENCE DPNRVKWMIA FICLVMLAQL MLILKKKQVE KVQAAE 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.340 175.900 -0.934 0.000 1.272 1 Y CA 0.000 57.300 58.100 -1.334 0.000 1.940 1 Y CB 0.000 37.136 38.460 -2.206 0.000 1.050 2 P HA -0.181 nan 4.420 nan 0.000 0.213 2 P C 1.362 178.639 177.300 -0.038 0.000 1.176 2 P CA 2.410 65.332 63.100 -0.296 0.000 0.919 2 P CB -0.017 31.580 31.700 -0.172 0.000 0.791 3 F N -1.789 118.240 119.950 0.133 0.000 2.048 3 F HA -0.261 4.266 4.527 0.000 0.000 0.296 3 F C 2.498 178.528 175.800 0.382 0.000 1.109 3 F CA 0.539 58.667 58.000 0.214 0.000 1.214 3 F CB -2.579 36.596 39.000 0.291 0.000 0.963 3 F HN 0.073 nan 8.300 nan 0.000 0.491 4 W N 0.669 122.039 121.300 0.117 0.000 2.231 4 W HA -0.395 4.265 4.660 0.000 0.000 0.323 4 W C 2.623 179.225 176.519 0.138 0.000 1.306 4 W CA 1.058 58.464 57.345 0.103 0.000 1.323 4 W CB -0.735 28.768 29.460 0.071 0.000 1.120 4 W HN 0.220 nan 8.180 nan 0.000 0.503 5 A N 0.917 123.981 122.820 0.407 0.000 1.865 5 A HA -0.295 4.025 4.320 0.000 0.000 0.217 5 A C 1.788 179.640 177.584 0.447 0.000 1.191 5 A CA 2.216 54.509 52.037 0.427 0.000 0.623 5 A CB -1.232 18.037 19.000 0.447 0.000 0.826 5 A HN 0.595 nan 8.150 nan 0.000 0.444 6 Q N -0.361 119.535 119.800 0.159 0.000 2.515 6 Q HA -0.057 4.283 4.340 0.000 0.000 0.212 6 Q C 0.845 176.851 176.000 0.010 0.000 0.970 6 Q CA 0.907 56.634 55.803 -0.127 0.000 0.941 6 Q CB -0.267 27.929 28.738 -0.903 0.000 0.998 6 Q HN 0.797 nan 8.270 nan 0.000 0.518 7 Q N 0.685 120.530 119.800 0.075 0.000 2.222 7 Q HA 0.083 4.423 4.340 0.000 0.000 0.206 7 Q C 0.557 176.532 176.000 -0.042 0.000 0.877 7 Q CA 0.907 56.708 55.803 -0.002 0.000 0.958 7 Q CB 0.785 29.494 28.738 -0.048 0.000 1.075 7 Q HN 0.590 nan 8.270 nan 0.000 0.483 8 T N -4.524 110.017 114.554 -0.021 0.000 3.608 8 T HA 0.026 4.376 4.350 0.000 0.000 0.293 8 T C -0.106 174.353 174.700 -0.402 0.000 0.933 8 T CA -0.233 61.693 62.100 -0.290 0.000 1.081 8 T CB -0.007 68.594 68.868 -0.445 0.000 1.166 8 T HN 0.139 nan 8.240 nan 0.000 0.500 9 Y N 2.422 122.805 120.300 0.138 0.000 2.511 9 Y HA 0.508 5.058 4.550 0.000 0.000 0.356 9 Y C -2.391 173.678 175.900 0.283 0.000 1.002 9 Y CA -3.167 55.026 58.100 0.156 0.000 1.127 9 Y CB 0.890 39.426 38.460 0.126 0.000 1.137 9 Y HN 0.122 nan 8.280 nan 0.000 0.652 10 P HA -0.016 nan 4.420 nan 0.000 0.229 10 P C -1.522 176.121 177.300 0.572 0.000 1.160 10 P CA 0.789 64.202 63.100 0.521 0.000 0.777 10 P CB -0.363 31.442 31.700 0.176 0.000 0.814 11 P HA -0.043 nan 4.420 nan 0.000 0.220 11 P C 0.425 177.783 177.300 0.096 0.000 1.148 11 P CA 1.749 64.960 63.100 0.185 0.000 0.803 11 P CB 0.058 31.834 31.700 0.127 0.000 0.782 12 T N -1.792 112.754 114.554 -0.013 0.000 3.247 12 T HA 0.187 4.537 4.350 0.000 0.000 0.395 12 T C -2.765 171.721 174.700 -0.356 0.000 1.772 12 T CA -0.743 61.159 62.100 -0.331 0.000 1.117 12 T CB 1.159 69.939 68.868 -0.145 0.000 1.626 12 T HN -0.217 nan 8.240 nan 0.000 0.481 13 P HA 0.123 nan 4.420 nan 0.000 0.230 13 P C 0.334 177.540 177.300 -0.157 0.000 1.168 13 P CA -0.006 62.915 63.100 -0.298 0.000 0.793 13 P CB 0.218 31.726 31.700 -0.321 0.000 0.851 14 R N 1.769 122.187 120.500 -0.136 0.000 2.288 14 R HA 0.113 4.453 4.340 0.000 0.000 0.330 14 R C 0.038 176.304 176.300 -0.058 0.000 1.069 14 R CA -0.093 55.970 56.100 -0.062 0.000 0.941 14 R CB 0.099 30.393 30.300 -0.009 0.000 0.998 14 R HN 0.111 nan 8.270 nan 0.000 0.452 15 E N 4.583 124.745 120.200 -0.062 0.000 2.404 15 E HA -0.007 4.343 4.350 0.000 0.000 0.261 15 E C -1.630 174.949 176.600 -0.036 0.000 1.074 15 E CA -1.620 54.747 56.400 -0.055 0.000 0.917 15 E CB 0.951 30.613 29.700 -0.064 0.000 0.965 15 E HN 0.487 nan 8.360 nan 0.000 0.433 16 P HA -0.235 nan 4.420 nan 0.000 0.218 16 P C 1.287 178.571 177.300 -0.028 0.000 1.146 16 P CA 1.719 64.810 63.100 -0.015 0.000 0.820 16 P CB 0.051 31.748 31.700 -0.005 0.000 0.778 17 T N -4.605 109.926 114.554 -0.037 0.000 2.643 17 T HA 0.092 4.442 4.350 0.000 0.000 0.256 17 T C 1.679 176.333 174.700 -0.076 0.000 1.061 17 T CA 1.665 63.735 62.100 -0.050 0.000 1.163 17 T CB -0.902 67.937 68.868 -0.047 0.000 0.865 17 T HN 0.196 nan 8.240 nan 0.000 0.407 18 G N 1.044 109.791 108.800 -0.088 0.000 4.511 18 G HA2 0.129 4.089 3.960 0.000 0.000 0.220 18 G HA3 0.129 4.089 3.960 0.000 0.000 0.220 18 G C 0.147 174.975 174.900 -0.120 0.000 0.733 18 G CA -0.096 44.921 45.100 -0.138 0.000 0.897 18 G HN 0.899 nan 8.290 nan 0.000 0.691 19 R N 0.653 121.106 120.500 -0.079 0.000 2.643 19 R HA 0.800 5.140 4.340 0.000 0.000 0.272 19 R C -0.127 176.165 176.300 -0.013 0.000 0.995 19 R CA -0.756 55.315 56.100 -0.048 0.000 1.032 19 R CB 1.143 31.418 30.300 -0.042 0.000 1.126 19 R HN 0.018 nan 8.270 nan 0.000 0.505 20 I N 2.406 123.015 120.570 0.065 0.000 2.437 20 I HA 0.133 4.303 4.170 0.000 0.000 0.298 20 I C 1.673 177.809 176.117 0.032 0.000 0.984 20 I CA -1.117 60.215 61.300 0.053 0.000 1.214 20 I CB 1.343 39.410 38.000 0.111 0.000 1.365 20 I HN 0.597 nan 8.210 nan 0.000 0.469 21 V N 3.146 123.004 119.914 -0.093 0.000 2.418 21 V HA -0.353 3.767 4.120 0.000 0.000 0.258 21 V C 2.498 178.540 176.094 -0.087 0.000 1.088 21 V CA 2.168 64.360 62.300 -0.180 0.000 1.091 21 V CB -0.927 30.727 31.823 -0.282 0.000 0.669 21 V HN 0.996 nan 8.190 nan 0.000 0.461 22 C N 0.240 119.459 119.300 -0.134 0.000 2.365 22 C HA -0.353 4.107 4.460 0.000 0.000 0.269 22 C C 3.009 177.867 174.990 -0.220 0.000 1.131 22 C CA 1.527 60.319 59.018 -0.376 0.000 1.827 22 C CB -1.513 25.556 27.740 -1.117 0.000 2.131 22 C HN 0.710 nan 8.230 nan 0.000 0.450 23 A N -0.378 122.496 122.820 0.090 0.000 2.067 23 A HA -0.090 4.230 4.320 0.000 0.000 0.217 23 A C 1.886 179.536 177.584 0.111 0.000 1.156 23 A CA 1.124 53.296 52.037 0.225 0.000 0.683 23 A CB -0.630 18.595 19.000 0.375 0.000 0.808 23 A HN 0.700 nan 8.150 nan 0.000 0.455 24 N N -0.644 118.090 118.700 0.057 0.000 2.626 24 N HA -0.038 4.702 4.740 0.000 0.000 0.193 24 N C 0.058 175.625 175.510 0.094 0.000 1.213 24 N CA 0.662 53.744 53.050 0.053 0.000 0.914 24 N CB -0.415 38.067 38.487 -0.009 0.000 0.994 24 N HN 0.536 nan 8.380 nan 0.000 0.447 25 C N -2.251 117.104 119.300 0.091 0.000 3.094 25 C HA 0.108 4.568 4.460 0.000 0.000 0.351 25 C C -0.250 174.803 174.990 0.106 0.000 4.319 25 C CA -0.899 58.184 59.018 0.108 0.000 1.325 25 C CB -0.118 27.709 27.740 0.145 0.000 4.843 25 C HN 0.488 nan 8.230 nan 0.000 0.432 26 H N 2.445 121.490 119.070 -0.041 0.000 3.134 26 H HA -0.038 4.518 4.556 0.000 0.000 0.194 26 H C -0.686 174.599 175.328 -0.071 0.000 0.662 26 H CA 0.711 56.699 56.048 -0.100 0.000 1.408 26 H CB -0.918 28.722 29.762 -0.204 0.000 1.463 26 H HN 0.417 nan 8.280 nan 0.000 0.458 27 L N 2.824 124.158 121.223 0.185 0.000 2.275 27 L HA 0.773 5.113 4.340 0.000 0.000 0.288 27 L C 0.087 177.079 176.870 0.205 0.000 1.046 27 L CA -0.285 54.684 54.840 0.215 0.000 0.805 27 L CB 1.674 43.799 42.059 0.110 0.000 1.193 27 L HN 0.455 nan 8.230 nan 0.000 0.426 28 A N 2.947 125.935 122.820 0.280 0.000 3.458 28 A HA 1.026 5.346 4.320 0.000 0.000 0.205 28 A C 0.010 177.662 177.584 0.114 0.000 1.060 28 A CA -0.241 51.915 52.037 0.197 0.000 0.829 28 A CB 1.008 20.174 19.000 0.276 0.000 1.419 28 A HN 1.610 nan 8.150 nan 0.000 0.644 29 A N -0.326 122.541 122.820 0.077 0.000 3.124 29 A HA 0.470 4.790 4.320 0.000 0.000 0.204 29 A C -0.453 177.139 177.584 0.014 0.000 1.231 29 A CA -0.346 51.703 52.037 0.020 0.000 1.295 29 A CB -0.028 18.977 19.000 0.008 0.000 1.221 29 A HN 0.358 nan 8.150 nan 0.000 0.744 30 K N 0.239 120.656 120.400 0.028 0.000 2.280 30 K HA 0.697 5.017 4.320 0.000 0.000 0.234 30 K C -2.748 173.860 176.600 0.013 0.000 1.028 30 K CA -1.885 54.423 56.287 0.036 0.000 0.882 30 K CB 1.135 33.679 32.500 0.074 0.000 1.194 30 K HN 0.156 nan 8.250 nan 0.000 0.458 31 P HA 0.348 nan 4.420 nan 0.000 0.302 31 P C -1.495 175.811 177.300 0.011 0.000 1.301 31 P CA -0.414 62.688 63.100 0.003 0.000 0.745 31 P CB 0.466 32.172 31.700 0.010 0.000 1.331 32 A N -1.062 121.757 122.820 -0.000 0.000 2.538 32 A HA 0.413 4.733 4.320 0.000 0.000 0.306 32 A C -1.443 176.136 177.584 -0.009 0.000 0.999 32 A CA -0.505 51.536 52.037 0.007 0.000 0.829 32 A CB 0.082 19.088 19.000 0.010 0.000 1.143 32 A HN 0.479 nan 8.150 nan 0.000 0.378 33 E N 0.517 120.716 120.200 -0.002 0.000 2.312 33 E HA 0.754 5.104 4.350 0.000 0.000 0.267 33 E C -0.862 175.728 176.600 -0.017 0.000 0.894 33 E CA -0.530 55.863 56.400 -0.012 0.000 0.773 33 E CB 2.206 31.901 29.700 -0.008 0.000 1.241 33 E HN 1.600 nan 8.360 nan 0.000 0.432 34 V N 0.109 120.005 119.914 -0.030 0.000 2.850 34 V HA 0.459 4.579 4.120 0.000 0.000 0.284 34 V C -0.999 175.068 176.094 -0.045 0.000 0.940 34 V CA -0.821 61.447 62.300 -0.054 0.000 1.131 34 V CB 0.696 32.469 31.823 -0.085 0.000 1.024 34 V HN 0.511 nan 8.190 nan 0.000 0.513 35 E N 1.627 121.813 120.200 -0.023 0.000 2.231 35 E HA 0.818 5.168 4.350 0.000 0.000 0.277 35 E C -0.224 176.374 176.600 -0.002 0.000 0.999 35 E CA -0.148 56.241 56.400 -0.017 0.000 0.827 35 E CB 2.307 32.000 29.700 -0.011 0.000 1.101 35 E HN 1.024 nan 8.360 nan 0.000 0.393 36 V N 0.377 120.285 119.914 -0.010 0.000 3.147 36 V HA 0.693 4.813 4.120 0.000 0.000 0.306 36 V C -2.480 173.587 176.094 -0.046 0.000 1.209 36 V CA -2.160 60.144 62.300 0.007 0.000 1.023 36 V CB 1.422 33.271 31.823 0.043 0.000 1.059 36 V HN 0.654 nan 8.190 nan 0.000 0.435 37 P HA -0.036 nan 4.420 nan 0.000 0.266 37 P C 0.583 177.802 177.300 -0.134 0.000 1.180 37 P CA 0.342 63.373 63.100 -0.114 0.000 0.765 37 P CB 0.735 32.335 31.700 -0.166 0.000 0.806 38 Q N 2.366 122.111 119.800 -0.090 0.000 1.956 38 Q HA -0.133 4.207 4.340 0.000 0.000 0.208 38 Q C 0.335 176.279 176.000 -0.093 0.000 0.998 38 Q CA 1.960 57.719 55.803 -0.072 0.000 0.855 38 Q CB -0.390 28.322 28.738 -0.044 0.000 0.928 38 Q HN 0.695 nan 8.270 nan 0.000 0.418 39 S N 0.313 115.957 115.700 -0.094 0.000 2.482 39 S HA 0.634 5.104 4.470 0.000 0.000 0.303 39 S C -0.231 174.272 174.600 -0.161 0.000 1.091 39 S CA -0.613 57.533 58.200 -0.090 0.000 1.057 39 S CB 1.999 65.184 63.200 -0.026 0.000 1.031 39 S HN 0.271 nan 8.310 nan 0.000 0.485 40 V N 0.541 120.333 119.914 -0.202 0.000 2.864 40 V HA 0.689 4.809 4.120 0.000 0.000 0.314 40 V C -0.670 175.397 176.094 -0.044 0.000 1.073 40 V CA -1.179 60.945 62.300 -0.293 0.000 0.956 40 V CB 1.254 32.555 31.823 -0.871 0.000 1.023 40 V HN 0.783 nan 8.190 nan 0.000 0.435 41 L N 2.903 124.140 121.223 0.024 0.000 2.375 41 L HA 0.638 4.978 4.340 0.000 0.000 0.268 41 L C -2.184 174.725 176.870 0.065 0.000 1.058 41 L CA -1.976 52.901 54.840 0.061 0.000 0.803 41 L CB 1.229 43.320 42.059 0.052 0.000 1.212 41 L HN 0.565 nan 8.230 nan 0.000 0.451 42 P HA -0.000 nan 4.420 nan 0.000 0.271 42 P C -0.306 176.958 177.300 -0.059 0.000 1.218 42 P CA 0.001 63.056 63.100 -0.076 0.000 0.780 42 P CB 0.490 32.135 31.700 -0.092 0.000 0.901 43 D N -0.030 120.301 120.400 -0.115 0.000 2.697 43 D HA -0.129 4.511 4.640 0.000 0.000 0.238 43 D C -1.124 175.152 176.300 -0.040 0.000 1.152 43 D CA 1.181 55.127 54.000 -0.090 0.000 0.666 43 D CB -1.293 39.468 40.800 -0.064 0.000 1.037 43 D HN 0.347 nan 8.370 nan 0.000 0.423 44 T N -0.247 114.297 114.554 -0.016 0.000 2.952 44 T HA 0.509 4.859 4.350 0.000 0.000 0.305 44 T C -0.258 174.476 174.700 0.056 0.000 1.064 44 T CA -0.691 61.448 62.100 0.064 0.000 1.008 44 T CB 1.972 70.934 68.868 0.157 0.000 1.078 44 T HN -0.018 nan 8.240 nan 0.000 0.459 45 V N 4.856 124.784 119.914 0.022 0.000 2.432 45 V HA 0.725 4.845 4.120 0.000 0.000 0.275 45 V C -0.407 175.728 176.094 0.067 0.000 1.043 45 V CA -0.327 61.933 62.300 -0.066 0.000 0.925 45 V CB -0.188 31.610 31.823 -0.041 0.000 0.985 45 V HN 0.832 nan 8.190 nan 0.000 0.466 46 F N 2.250 122.234 119.950 0.057 0.000 2.715 46 F HA 0.736 5.263 4.527 0.000 0.000 0.318 46 F C -0.368 175.477 175.800 0.075 0.000 1.141 46 F CA -1.757 56.280 58.000 0.061 0.000 0.950 46 F CB 1.102 40.143 39.000 0.067 0.000 1.374 46 F HN 0.228 nan 8.300 nan 0.000 0.477 47 K N 0.735 121.392 120.400 0.428 0.000 2.149 47 K HA 0.715 5.035 4.320 0.000 0.000 0.245 47 K C -0.883 175.917 176.600 0.333 0.000 1.024 47 K CA -0.346 56.109 56.287 0.281 0.000 0.899 47 K CB 0.830 33.438 32.500 0.181 0.000 1.038 47 K HN 0.962 nan 8.250 nan 0.000 0.496 48 A N 0.772 123.724 122.820 0.221 0.000 2.333 48 A HA 0.204 4.524 4.320 0.000 0.000 0.298 48 A C -0.600 177.089 177.584 0.175 0.000 1.239 48 A CA -0.852 51.292 52.037 0.179 0.000 0.896 48 A CB -0.300 18.801 19.000 0.169 0.000 1.421 48 A HN 0.434 nan 8.150 nan 0.000 0.433 49 V N -0.139 119.845 119.914 0.115 0.000 2.834 49 V HA 0.822 4.942 4.120 0.000 0.000 0.301 49 V C 0.025 176.162 176.094 0.071 0.000 1.066 49 V CA -0.268 62.101 62.300 0.115 0.000 1.052 49 V CB 1.549 33.413 31.823 0.068 0.000 1.021 49 V HN 0.844 nan 8.190 nan 0.000 0.480 50 V N 3.448 123.430 119.914 0.112 0.000 2.464 50 V HA 0.340 4.460 4.120 0.000 0.000 0.255 50 V C 0.273 176.411 176.094 0.074 0.000 0.946 50 V CA -0.767 61.573 62.300 0.067 0.000 0.988 50 V CB 0.011 31.897 31.823 0.106 0.000 1.210 50 V HN 1.011 nan 8.190 nan 0.000 0.523 51 K N 2.123 122.549 120.400 0.044 0.000 2.494 51 K HA 0.305 4.625 4.320 0.000 0.000 0.273 51 K C -0.239 176.383 176.600 0.037 0.000 0.970 51 K CA 0.850 57.156 56.287 0.032 0.000 0.963 51 K CB 0.444 32.951 32.500 0.011 0.000 0.913 51 K HN 0.503 nan 8.250 nan 0.000 0.502 52 I N 3.981 124.570 120.570 0.031 0.000 2.649 52 I HA 0.149 4.319 4.170 0.000 0.000 0.275 52 I C -1.875 174.249 176.117 0.012 0.000 1.180 52 I CA -2.005 59.329 61.300 0.057 0.000 1.049 52 I CB 1.359 39.424 38.000 0.107 0.000 1.234 52 I HN 0.531 nan 8.210 nan 0.000 0.506 53 P HA -0.228 nan 4.420 nan 0.000 0.284 53 P C -0.458 176.763 177.300 -0.132 0.000 1.746 53 P CA 0.602 63.680 63.100 -0.037 0.000 1.446 53 P CB 0.016 31.737 31.700 0.035 0.000 0.869 54 Y N -2.865 117.443 120.300 0.013 0.000 2.552 54 Y HA -0.196 4.354 4.550 0.000 0.000 0.031 54 Y C -0.756 175.152 175.900 0.014 0.000 1.743 54 Y CA -0.787 57.321 58.100 0.013 0.000 1.386 54 Y CB -2.899 35.569 38.460 0.014 0.000 2.033 54 Y HN 0.318 nan 8.280 nan 0.000 0.261 55 D N 4.116 124.553 120.400 0.062 0.000 2.425 55 D HA 0.150 4.790 4.640 0.000 0.000 0.247 55 D C 1.480 177.834 176.300 0.089 0.000 1.147 55 D CA 0.278 54.268 54.000 -0.016 0.000 0.879 55 D CB 1.384 42.206 40.800 0.037 0.000 1.179 55 D HN 0.913 nan 8.370 nan 0.000 0.456 56 T N -0.211 114.318 114.554 -0.043 0.000 2.969 56 T HA -0.266 4.084 4.350 0.000 0.000 0.271 56 T C 1.262 176.075 174.700 0.189 0.000 1.127 56 T CA 1.023 63.205 62.100 0.135 0.000 1.102 56 T CB -0.305 68.586 68.868 0.039 0.000 0.855 56 T HN 0.425 nan 8.240 nan 0.000 0.536 57 K N 0.174 120.652 120.400 0.130 0.000 2.218 57 K HA -0.015 4.305 4.320 0.000 0.000 0.205 57 K C 0.345 177.008 176.600 0.105 0.000 1.046 57 K CA 0.423 56.768 56.287 0.095 0.000 0.933 57 K CB -0.576 31.967 32.500 0.072 0.000 0.728 57 K HN 0.326 nan 8.250 nan 0.000 0.454 58 L N 1.255 122.576 121.223 0.163 0.000 2.461 58 L HA 0.059 4.399 4.340 0.000 0.000 0.272 58 L C -0.072 176.816 176.870 0.030 0.000 1.197 58 L CA 0.905 55.790 54.840 0.076 0.000 0.836 58 L CB 0.299 42.363 42.059 0.007 0.000 1.105 58 L HN 0.115 nan 8.230 nan 0.000 0.477 59 Q N 2.208 121.998 119.800 -0.016 0.000 2.371 59 Q HA 0.271 4.611 4.340 0.000 0.000 0.244 59 Q C -1.276 174.702 176.000 -0.037 0.000 0.882 59 Q CA -0.616 55.175 55.803 -0.020 0.000 0.866 59 Q CB 1.328 30.068 28.738 0.004 0.000 1.399 59 Q HN 0.732 nan 8.270 nan 0.000 0.432 60 Q N 1.353 121.118 119.800 -0.059 0.000 2.222 60 Q HA 0.474 4.814 4.340 0.000 0.000 0.211 60 Q C 0.775 176.755 176.000 -0.034 0.000 1.013 60 Q CA -0.393 55.377 55.803 -0.055 0.000 0.993 60 Q CB 0.951 29.642 28.738 -0.079 0.000 1.151 60 Q HN 0.440 nan 8.270 nan 0.000 0.544 61 V N -1.501 118.396 119.914 -0.028 0.000 2.246 61 V HA 0.347 4.467 4.120 0.000 0.000 0.179 61 V C 0.755 176.844 176.094 -0.009 0.000 0.881 61 V CA 0.775 63.066 62.300 -0.015 0.000 1.121 61 V CB -1.745 30.073 31.823 -0.007 0.000 0.701 61 V HN 1.191 nan 8.190 nan 0.000 0.469 62 A N -2.598 120.222 122.820 0.000 0.000 2.396 62 A HA 0.737 5.057 4.320 0.000 0.000 0.291 62 A C 0.731 178.336 177.584 0.035 0.000 1.021 62 A CA 0.426 52.470 52.037 0.011 0.000 0.563 62 A CB -0.267 18.742 19.000 0.015 0.000 1.507 62 A HN 1.781 nan 8.150 nan 0.000 0.646 63 A N -0.157 122.695 122.820 0.054 0.000 1.873 63 A HA 0.021 4.342 4.320 0.000 0.000 0.215 63 A C 1.359 178.987 177.584 0.074 0.000 1.186 63 A CA 2.311 54.402 52.037 0.089 0.000 0.616 63 A CB -0.709 18.355 19.000 0.107 0.000 0.823 63 A HN 1.047 nan 8.150 nan 0.000 0.442 64 D N -2.646 117.784 120.400 0.050 0.000 2.349 64 D HA 0.257 4.897 4.640 0.000 0.000 0.215 64 D C 1.273 177.580 176.300 0.011 0.000 1.016 64 D CA 1.220 55.241 54.000 0.034 0.000 0.870 64 D CB 0.131 40.952 40.800 0.034 0.000 0.917 64 D HN 0.687 nan 8.370 nan 0.000 0.524 65 G N 1.562 110.370 108.800 0.012 0.000 2.475 65 G HA2 -0.331 3.629 3.960 0.000 0.000 0.209 65 G HA3 -0.331 3.629 3.960 0.000 0.000 0.209 65 G C 0.490 175.387 174.900 -0.006 0.000 1.127 65 G CA 0.218 45.315 45.100 -0.005 0.000 0.681 65 G HN 0.769 nan 8.290 nan 0.000 0.517 66 S N 2.758 118.457 115.700 -0.001 0.000 3.689 66 S HA 0.141 4.611 4.470 0.000 0.000 0.439 66 S C 0.538 175.138 174.600 0.000 0.000 1.025 66 S CA 0.772 58.973 58.200 0.001 0.000 1.576 66 S CB 0.130 63.336 63.200 0.009 0.000 0.965 66 S HN 0.553 nan 8.310 nan 0.000 0.578 67 K N 2.912 123.310 120.400 -0.004 0.000 2.404 67 K HA 0.061 4.381 4.320 0.000 0.000 0.271 67 K C 0.730 177.329 176.600 -0.002 0.000 1.130 67 K CA 0.464 56.748 56.287 -0.005 0.000 1.181 67 K CB -0.747 31.750 32.500 -0.005 0.000 0.840 67 K HN 0.784 nan 8.250 nan 0.000 0.483 68 V N -0.819 119.092 119.914 -0.005 0.000 3.157 68 V HA 0.619 4.739 4.120 0.000 0.000 0.312 68 V C 0.602 176.692 176.094 -0.007 0.000 1.502 68 V CA -0.777 61.522 62.300 -0.001 0.000 0.997 68 V CB 0.316 32.141 31.823 0.004 0.000 1.053 68 V HN 0.643 nan 8.190 nan 0.000 0.482 69 G N 0.854 109.653 108.800 -0.002 0.000 2.614 69 G HA2 0.373 4.333 3.960 0.000 0.000 0.229 69 G HA3 0.373 4.333 3.960 0.000 0.000 0.229 69 G C -0.594 174.292 174.900 -0.023 0.000 1.232 69 G CA 0.912 46.009 45.100 -0.004 0.000 0.857 69 G HN 1.397 nan 8.290 nan 0.000 0.560 70 L N -0.408 120.801 121.223 -0.023 0.000 2.342 70 L HA 0.687 5.027 4.340 0.000 0.000 0.271 70 L C -0.242 176.608 176.870 -0.033 0.000 1.008 70 L CA -1.387 53.416 54.840 -0.061 0.000 0.818 70 L CB 1.787 43.774 42.059 -0.120 0.000 1.296 70 L HN 0.380 nan 8.230 nan 0.000 0.427 71 N N 0.438 119.101 118.700 -0.061 0.000 2.229 71 N HA 0.708 5.448 4.740 0.000 0.000 0.298 71 N C -1.461 174.022 175.510 -0.045 0.000 1.114 71 N CA -0.433 52.592 53.050 -0.042 0.000 0.776 71 N CB 3.186 41.632 38.487 -0.070 0.000 1.501 71 N HN 0.702 nan 8.380 nan 0.000 0.474 72 V N -1.261 118.653 119.914 0.000 0.000 2.448 72 V HA 1.002 5.122 4.120 0.000 0.000 0.295 72 V C 0.342 176.430 176.094 -0.010 0.000 1.025 72 V CA -0.438 61.873 62.300 0.018 0.000 0.859 72 V CB 1.066 32.956 31.823 0.112 0.000 0.988 72 V HN 0.679 nan 8.190 nan 0.000 0.431 73 G N 2.291 111.053 108.800 -0.063 0.000 3.105 73 G HA2 1.084 5.044 3.960 0.000 0.000 0.277 73 G HA3 1.084 5.044 3.960 0.000 0.000 0.277 73 G C -0.616 174.255 174.900 -0.048 0.000 1.375 73 G CA -0.317 44.739 45.100 -0.074 0.000 0.962 73 G HN 1.887 nan 8.290 nan 0.000 0.541 74 A N -2.431 120.364 122.820 -0.041 0.000 2.428 74 A HA 0.851 5.171 4.320 0.000 0.000 0.304 74 A C -1.686 175.901 177.584 0.006 0.000 1.085 74 A CA 0.260 52.291 52.037 -0.011 0.000 0.605 74 A CB 0.879 19.911 19.000 0.053 0.000 1.393 74 A HN 2.225 nan 8.150 nan 0.000 0.541 75 V N -0.822 119.100 119.914 0.013 0.000 3.225 75 V HA 0.851 4.971 4.120 0.000 0.000 0.293 75 V C -2.111 173.965 176.094 -0.031 0.000 1.405 75 V CA -0.048 62.266 62.300 0.024 0.000 1.038 75 V CB 2.003 33.847 31.823 0.035 0.000 1.123 75 V HN 1.847 nan 8.190 nan 0.000 0.447 76 L N 4.602 125.794 121.223 -0.052 0.000 2.592 76 L HA 0.612 4.952 4.340 0.000 0.000 0.258 76 L C -1.245 175.564 176.870 -0.101 0.000 0.926 76 L CA -0.499 54.266 54.840 -0.125 0.000 0.885 76 L CB 2.007 43.880 42.059 -0.310 0.000 1.380 76 L HN 0.917 nan 8.230 nan 0.000 0.415 77 M N 5.046 124.582 119.600 -0.107 0.000 2.055 77 M HA 0.360 4.840 4.480 0.000 0.000 0.347 77 M C -1.480 174.719 176.300 -0.168 0.000 1.123 77 M CA -0.571 54.655 55.300 -0.123 0.000 1.035 77 M CB 0.946 33.454 32.600 -0.153 0.000 1.484 77 M HN 0.596 nan 8.290 nan 0.000 0.428 78 L N 7.942 129.093 121.223 -0.120 0.000 2.469 78 L HA 0.659 4.999 4.340 0.000 0.000 0.253 78 L C -1.997 174.793 176.870 -0.133 0.000 1.143 78 L CA -1.536 53.228 54.840 -0.127 0.000 0.804 78 L CB 0.822 42.865 42.059 -0.027 0.000 1.214 78 L HN 0.509 nan 8.230 nan 0.000 0.476 79 P HA 0.059 nan 4.420 nan 0.000 0.279 79 P C -1.017 176.249 177.300 -0.056 0.000 1.239 79 P CA -0.513 62.469 63.100 -0.198 0.000 0.789 79 P CB 0.628 32.019 31.700 -0.515 0.000 0.933 80 E N 1.482 121.681 120.200 -0.002 0.000 2.868 80 E HA 0.159 4.509 4.350 0.000 0.000 0.246 80 E C 1.477 178.076 176.600 -0.002 0.000 0.962 80 E CA 2.333 58.757 56.400 0.039 0.000 0.955 80 E CB -0.882 28.906 29.700 0.146 0.000 0.903 80 E HN 0.774 nan 8.360 nan 0.000 0.524 81 G N 3.726 112.544 108.800 0.030 0.000 2.397 81 G HA2 -0.272 3.688 3.960 0.000 0.000 0.211 81 G HA3 -0.272 3.688 3.960 0.000 0.000 0.211 81 G C -0.004 174.870 174.900 -0.043 0.000 1.077 81 G CA -0.242 44.839 45.100 -0.032 0.000 0.649 81 G HN 0.427 nan 8.290 nan 0.000 0.511 82 F N 4.280 124.148 119.950 -0.136 0.000 2.578 82 F HA 0.468 4.995 4.527 0.000 0.000 0.381 82 F C 1.273 177.029 175.800 -0.073 0.000 1.069 82 F CA 0.385 58.325 58.000 -0.099 0.000 1.231 82 F CB 0.806 39.759 39.000 -0.079 0.000 1.086 82 F HN 0.339 nan 8.300 nan 0.000 0.564 83 K N 3.317 123.698 120.400 -0.033 0.000 2.331 83 K HA 0.601 4.921 4.320 0.000 0.000 0.238 83 K C -1.159 175.433 176.600 -0.013 0.000 1.058 83 K CA -1.056 55.224 56.287 -0.011 0.000 0.871 83 K CB 1.629 34.100 32.500 -0.048 0.000 1.292 83 K HN 0.437 nan 8.250 nan 0.000 0.470 84 I N 1.610 122.198 120.570 0.031 0.000 2.396 84 I HA 0.199 4.369 4.170 0.000 0.000 0.289 84 I C 0.013 176.131 176.117 0.002 0.000 1.056 84 I CA 0.120 61.457 61.300 0.061 0.000 1.365 84 I CB 0.576 38.671 38.000 0.159 0.000 1.407 84 I HN 0.770 nan 8.210 nan 0.000 0.509 85 A N 9.590 132.388 122.820 -0.036 0.000 2.632 85 A HA 0.167 4.487 4.320 0.000 0.000 0.229 85 A C -2.197 175.367 177.584 -0.033 0.000 1.047 85 A CA -0.440 51.561 52.037 -0.060 0.000 0.754 85 A CB -1.070 17.890 19.000 -0.067 0.000 0.969 85 A HN 0.648 nan 8.150 nan 0.000 0.509 86 P HA 0.156 nan 4.420 nan 0.000 0.281 86 P C 0.445 177.728 177.300 -0.029 0.000 1.252 86 P CA -0.170 62.910 63.100 -0.032 0.000 0.778 86 P CB 1.415 33.093 31.700 -0.037 0.000 0.895 87 E N 4.446 124.629 120.200 -0.028 0.000 2.072 87 E HA -0.319 4.031 4.350 0.000 0.000 0.218 87 E C 1.659 178.243 176.600 -0.026 0.000 1.051 87 E CA 2.492 58.874 56.400 -0.030 0.000 0.880 87 E CB -0.661 29.020 29.700 -0.033 0.000 0.783 87 E HN 0.553 nan 8.360 nan 0.000 0.473 88 E N 0.725 120.911 120.200 -0.024 0.000 2.132 88 E HA -0.312 4.038 4.350 0.000 0.000 0.218 88 E C 1.944 178.533 176.600 -0.019 0.000 1.058 88 E CA 1.546 57.933 56.400 -0.021 0.000 0.882 88 E CB -0.679 29.009 29.700 -0.020 0.000 0.774 88 E HN 0.173 nan 8.360 nan 0.000 0.467 89 R N 0.802 121.289 120.500 -0.020 0.000 1.369 89 R HA 0.104 4.445 4.340 0.000 0.000 0.097 89 R C 1.649 177.940 176.300 -0.015 0.000 0.565 89 R CA 0.695 56.785 56.100 -0.017 0.000 1.907 89 R CB -1.129 29.158 30.300 -0.022 0.000 0.513 89 R HN 0.420 nan 8.270 nan 0.000 0.743 90 I N 1.162 121.722 120.570 -0.016 0.000 6.313 90 I HA -0.205 3.966 4.170 0.000 0.000 0.126 90 I C -2.083 174.032 176.117 -0.004 0.000 1.598 90 I CA -0.394 60.899 61.300 -0.012 0.000 2.457 90 I CB -1.457 36.533 38.000 -0.017 0.000 3.027 90 I HN 0.287 nan 8.210 nan 0.000 0.280 91 P HA -0.142 nan 4.420 nan 0.000 0.246 91 P C 0.525 177.827 177.300 0.004 0.000 1.092 91 P CA 1.542 64.645 63.100 0.006 0.000 0.795 91 P CB 0.001 31.710 31.700 0.015 0.000 0.700 92 E N 1.827 122.026 120.200 -0.001 0.000 9.198 92 E HA -0.312 4.038 4.350 0.000 0.000 0.446 92 E C 0.192 176.790 176.600 -0.004 0.000 1.403 92 E CA 1.045 57.444 56.400 -0.002 0.000 2.436 92 E CB -0.513 29.188 29.700 0.001 0.000 1.041 92 E HN 0.448 nan 8.360 nan 0.000 0.405 93 E N 0.682 120.879 120.200 -0.006 0.000 2.347 93 E HA -0.031 4.319 4.350 0.000 0.000 0.196 93 E C 1.891 178.486 176.600 -0.007 0.000 1.008 93 E CA 0.877 57.272 56.400 -0.008 0.000 0.852 93 E CB -0.125 29.570 29.700 -0.008 0.000 0.783 93 E HN 0.489 nan 8.360 nan 0.000 0.505 94 L N 0.441 121.663 121.223 -0.003 0.000 2.211 94 L HA -0.242 4.098 4.340 0.000 0.000 0.216 94 L C 1.125 177.994 176.870 -0.002 0.000 1.092 94 L CA 1.911 56.751 54.840 -0.000 0.000 0.767 94 L CB -0.289 41.773 42.059 0.005 0.000 0.894 94 L HN 0.170 nan 8.230 nan 0.000 0.437 95 K N 0.117 120.516 120.400 -0.001 0.000 2.167 95 K HA -0.003 4.317 4.320 0.000 0.000 0.214 95 K C 1.781 178.371 176.600 -0.016 0.000 1.024 95 K CA 0.435 56.721 56.287 -0.001 0.000 0.951 95 K CB -0.694 31.810 32.500 0.008 0.000 0.907 95 K HN 0.136 nan 8.250 nan 0.000 0.459 96 K N 1.968 122.357 120.400 -0.018 0.000 2.081 96 K HA -0.231 4.089 4.320 0.000 0.000 0.222 96 K C 1.655 178.232 176.600 -0.038 0.000 1.055 96 K CA 2.099 58.369 56.287 -0.029 0.000 0.954 96 K CB -0.372 32.112 32.500 -0.025 0.000 0.732 96 K HN 0.377 nan 8.250 nan 0.000 0.458 97 E N 1.652 121.834 120.200 -0.030 0.000 2.527 97 E HA -0.124 4.226 4.350 0.000 0.000 0.204 97 E C 1.026 177.587 176.600 -0.066 0.000 1.132 97 E CA 0.828 57.210 56.400 -0.030 0.000 0.905 97 E CB -0.031 29.662 29.700 -0.013 0.000 0.875 97 E HN 0.267 nan 8.360 nan 0.000 0.548 98 V N -0.726 119.122 119.914 -0.109 0.000 2.854 98 V HA 0.281 4.401 4.120 0.000 0.000 0.236 98 V C 1.333 177.192 176.094 -0.391 0.000 1.157 98 V CA 0.654 62.832 62.300 -0.203 0.000 1.187 98 V CB 0.379 32.124 31.823 -0.129 0.000 0.949 98 V HN 0.333 nan 8.190 nan 0.000 0.488 99 G N 1.391 110.052 108.800 -0.232 0.000 2.588 99 G HA2 0.562 4.522 3.960 0.000 0.000 0.312 99 G HA3 0.562 4.522 3.960 0.000 0.000 0.312 99 G C -1.082 173.773 174.900 -0.077 0.000 1.257 99 G CA -0.176 44.807 45.100 -0.194 0.000 0.994 99 G HN 0.299 nan 8.290 nan 0.000 0.498 100 D N 2.546 122.948 120.400 0.005 0.000 2.443 100 D HA 0.299 4.939 4.640 0.000 0.000 0.281 100 D C 0.123 176.457 176.300 0.055 0.000 1.210 100 D CA -0.039 53.963 54.000 0.004 0.000 0.875 100 D CB 1.854 42.686 40.800 0.053 0.000 1.125 100 D HN 0.384 nan 8.370 nan 0.000 0.503 101 V N -1.940 117.913 119.914 -0.101 0.000 3.112 101 V HA 0.479 4.599 4.120 0.000 0.000 0.310 101 V C -1.243 174.702 176.094 -0.248 0.000 1.364 101 V CA -1.132 61.154 62.300 -0.023 0.000 1.058 101 V CB 2.125 34.089 31.823 0.236 0.000 1.079 101 V HN 0.119 nan 8.190 nan 0.000 0.463 102 Y N 1.838 122.051 120.300 -0.145 0.000 2.383 102 Y HA 0.654 5.204 4.550 0.000 0.000 0.344 102 Y C -0.739 175.267 175.900 0.176 0.000 0.986 102 Y CA -2.166 55.863 58.100 -0.119 0.000 1.175 102 Y CB 0.644 39.093 38.460 -0.018 0.000 1.152 102 Y HN 0.523 nan 8.280 nan 0.000 0.511 103 F N 7.304 127.238 119.950 -0.026 0.000 2.311 103 F HA 0.272 4.799 4.527 0.000 0.000 0.371 103 F C 0.105 175.711 175.800 -0.323 0.000 1.083 103 F CA -1.111 56.804 58.000 -0.143 0.000 1.113 103 F CB 0.861 39.860 39.000 -0.001 0.000 1.349 103 F HN 0.401 nan 8.300 nan 0.000 0.470 104 Q N 3.361 122.958 119.800 -0.339 0.000 2.235 104 Q HA 0.569 4.909 4.340 0.000 0.000 0.256 104 Q C -3.140 172.840 176.000 -0.033 0.000 0.951 104 Q CA -2.471 53.146 55.803 -0.310 0.000 0.890 104 Q CB 1.976 30.407 28.738 -0.512 0.000 1.279 104 Q HN 0.233 nan 8.270 nan 0.000 0.444 105 P HA 0.046 nan 4.420 nan 0.000 0.274 105 P C -0.475 176.907 177.300 0.137 0.000 1.264 105 P CA -0.078 63.080 63.100 0.098 0.000 0.795 105 P CB 0.351 32.105 31.700 0.089 0.000 1.064 106 Y N 0.171 120.504 120.300 0.054 0.000 2.926 106 Y HA 0.259 4.809 4.550 0.000 0.000 0.207 106 Y C 1.030 176.970 175.900 0.066 0.000 0.927 106 Y CA 0.430 58.573 58.100 0.072 0.000 1.055 106 Y CB -0.267 38.236 38.460 0.073 0.000 1.056 106 Y HN 0.015 nan 8.280 nan 0.000 0.462 107 K N 2.062 122.709 120.400 0.412 0.000 2.485 107 K HA -0.059 4.261 4.320 0.000 0.000 0.277 107 K C -0.620 176.060 176.600 0.133 0.000 0.990 107 K CA 0.201 56.621 56.287 0.222 0.000 0.994 107 K CB 0.205 32.862 32.500 0.261 0.000 0.906 107 K HN 0.404 nan 8.250 nan 0.000 0.488 108 E N 1.242 121.489 120.200 0.078 0.000 2.614 108 E HA -0.109 4.241 4.350 0.000 0.000 0.245 108 E C 0.690 177.329 176.600 0.065 0.000 1.039 108 E CA 1.013 57.448 56.400 0.059 0.000 0.948 108 E CB 0.194 29.919 29.700 0.040 0.000 0.937 108 E HN 0.875 nan 8.360 nan 0.000 0.498 109 G N 3.461 112.299 108.800 0.064 0.000 2.799 109 G HA2 -0.265 3.695 3.960 0.000 0.000 0.200 109 G HA3 -0.265 3.695 3.960 0.000 0.000 0.200 109 G C 0.045 174.983 174.900 0.063 0.000 1.206 109 G CA -0.604 44.530 45.100 0.057 0.000 0.827 109 G HN 0.524 nan 8.290 nan 0.000 0.511 110 Q N 1.965 121.812 119.800 0.079 0.000 2.364 110 Q HA 0.183 4.523 4.340 0.000 0.000 0.263 110 Q C 0.527 176.574 176.000 0.078 0.000 1.276 110 Q CA 0.174 56.024 55.803 0.078 0.000 0.923 110 Q CB 0.338 29.132 28.738 0.094 0.000 1.477 110 Q HN 0.481 nan 8.270 nan 0.000 0.484 111 D N 1.367 121.804 120.400 0.062 0.000 2.234 111 D HA -0.146 4.494 4.640 0.000 0.000 0.205 111 D C 1.436 177.778 176.300 0.069 0.000 0.962 111 D CA 0.766 54.805 54.000 0.065 0.000 0.855 111 D CB 0.076 40.903 40.800 0.045 0.000 0.951 111 D HN 0.619 nan 8.370 nan 0.000 0.500 112 N N 1.091 119.828 118.700 0.061 0.000 2.396 112 N HA -0.091 4.649 4.740 0.000 0.000 0.180 112 N C 0.447 175.977 175.510 0.034 0.000 1.028 112 N CA 0.342 53.428 53.050 0.059 0.000 0.893 112 N CB 0.144 38.665 38.487 0.057 0.000 0.967 112 N HN -0.048 nan 8.380 nan 0.000 0.440 113 V N 1.917 121.858 119.914 0.047 0.000 2.364 113 V HA 0.390 4.510 4.120 0.000 0.000 0.272 113 V C -0.007 176.137 176.094 0.084 0.000 1.036 113 V CA -0.486 61.842 62.300 0.046 0.000 0.880 113 V CB 0.959 32.819 31.823 0.060 0.000 0.991 113 V HN 0.130 nan 8.190 nan 0.000 0.460 114 L N 5.704 126.969 121.223 0.070 0.000 2.401 114 L HA 0.630 4.970 4.340 0.000 0.000 0.266 114 L C -0.638 176.300 176.870 0.114 0.000 0.991 114 L CA -0.341 54.562 54.840 0.105 0.000 0.818 114 L CB 2.388 44.519 42.059 0.121 0.000 1.321 114 L HN 0.473 nan 8.230 nan 0.000 0.413 115 L N 2.285 123.590 121.223 0.137 0.000 2.298 115 L HA 0.677 5.017 4.340 0.000 0.000 0.268 115 L C -0.814 176.146 176.870 0.151 0.000 1.010 115 L CA -0.997 53.932 54.840 0.148 0.000 0.812 115 L CB 2.205 44.375 42.059 0.185 0.000 1.331 115 L HN 0.191 nan 8.230 nan 0.000 0.450 116 V N 0.812 120.827 119.914 0.167 0.000 2.385 116 V HA 0.222 4.342 4.120 0.000 0.000 0.277 116 V C 0.861 177.099 176.094 0.240 0.000 1.012 116 V CA -0.188 62.239 62.300 0.213 0.000 0.832 116 V CB 0.886 32.813 31.823 0.173 0.000 1.028 116 V HN 0.969 nan 8.190 nan 0.000 0.436 117 G N 6.168 115.127 108.800 0.264 0.000 2.587 117 G HA2 -0.107 3.853 3.960 0.000 0.000 0.217 117 G HA3 -0.107 3.853 3.960 0.000 0.000 0.217 117 G C -1.096 173.988 174.900 0.307 0.000 1.240 117 G CA 0.592 45.920 45.100 0.380 0.000 0.794 117 G HN 0.579 nan 8.290 nan 0.000 0.580 118 P HA 0.051 nan 4.420 nan 0.000 0.255 118 P C -0.488 176.905 177.300 0.154 0.000 1.173 118 P CA 0.741 63.957 63.100 0.194 0.000 0.780 118 P CB 0.074 31.899 31.700 0.210 0.000 0.758 119 L N 6.045 127.326 121.223 0.097 0.000 2.719 119 L HA 0.284 4.624 4.340 0.000 0.000 0.236 119 L C -1.290 175.586 176.870 0.009 0.000 1.221 119 L CA -1.840 53.031 54.840 0.053 0.000 1.048 119 L CB 0.656 42.727 42.059 0.021 0.000 1.364 119 L HN 0.121 nan 8.230 nan 0.000 0.447 120 P HA -0.263 nan 4.420 nan 0.000 0.222 120 P C 1.180 178.428 177.300 -0.087 0.000 1.154 120 P CA 1.935 64.938 63.100 -0.163 0.000 0.874 120 P CB 0.187 31.715 31.700 -0.285 0.000 0.787 121 G N -0.880 107.921 108.800 0.002 0.000 2.499 121 G HA2 -0.315 3.645 3.960 0.000 0.000 0.232 121 G HA3 -0.315 3.645 3.960 0.000 0.000 0.232 121 G C 0.499 175.452 174.900 0.087 0.000 1.251 121 G CA 0.115 45.238 45.100 0.037 0.000 0.917 121 G HN 0.328 nan 8.290 nan 0.000 0.580 122 E N 0.235 120.492 120.200 0.095 0.000 2.445 122 E HA -0.008 4.342 4.350 0.000 0.000 0.204 122 E C 1.675 178.317 176.600 0.069 0.000 1.194 122 E CA 0.953 57.420 56.400 0.112 0.000 0.950 122 E CB -0.094 29.668 29.700 0.105 0.000 0.976 122 E HN 0.391 nan 8.360 nan 0.000 0.519 123 Q N -0.600 119.234 119.800 0.055 0.000 2.527 123 Q HA 0.057 4.397 4.340 0.000 0.000 0.194 123 Q C -0.091 176.067 176.000 0.263 0.000 0.963 123 Q CA 0.662 56.507 55.803 0.069 0.000 0.861 123 Q CB 0.216 28.877 28.738 -0.127 0.000 1.051 123 Q HN 0.404 nan 8.270 nan 0.000 0.605 124 Y N 2.311 122.634 120.300 0.038 0.000 2.691 124 Y HA 0.197 4.747 4.550 0.000 0.000 0.338 124 Y C 1.059 176.986 175.900 0.044 0.000 1.148 124 Y CA -0.485 57.638 58.100 0.038 0.000 1.430 124 Y CB 0.675 39.161 38.460 0.044 0.000 1.303 124 Y HN 0.191 nan 8.280 nan 0.000 0.499 125 Q N 1.419 121.320 119.800 0.168 0.000 2.282 125 Q HA -0.026 4.314 4.340 0.000 0.000 0.206 125 Q C 0.850 176.892 176.000 0.070 0.000 0.878 125 Q CA 0.279 56.136 55.803 0.090 0.000 0.944 125 Q CB 0.747 29.484 28.738 -0.003 0.000 1.100 125 Q HN 0.716 nan 8.270 nan 0.000 0.509 126 E N 0.433 120.677 120.200 0.073 0.000 2.330 126 E HA 0.073 4.423 4.350 0.000 0.000 0.200 126 E C -0.242 176.407 176.600 0.081 0.000 0.922 126 E CA -0.017 56.413 56.400 0.050 0.000 0.935 126 E CB 0.405 30.109 29.700 0.007 0.000 0.917 126 E HN 0.135 nan 8.360 nan 0.000 0.491 127 I N 1.077 121.686 120.570 0.065 0.000 4.936 127 I HA -0.236 3.934 4.170 0.000 0.000 0.126 127 I C -0.019 176.126 176.117 0.047 0.000 1.225 127 I CA 0.531 61.859 61.300 0.047 0.000 2.654 127 I CB -1.996 36.110 38.000 0.176 0.000 2.044 127 I HN -0.055 nan 8.210 nan 0.000 0.324 128 V N 1.453 121.335 119.914 -0.053 0.000 2.811 128 V HA 0.458 4.578 4.120 0.000 0.000 0.302 128 V C 0.204 176.254 176.094 -0.073 0.000 1.063 128 V CA -0.236 62.092 62.300 0.046 0.000 1.088 128 V CB 0.999 32.819 31.823 -0.004 0.000 0.982 128 V HN 0.272 nan 8.190 nan 0.000 0.485 129 F N 4.561 124.495 119.950 -0.027 0.000 2.430 129 F HA 0.511 5.038 4.527 0.000 0.000 0.362 129 F C -2.169 173.638 175.800 0.012 0.000 1.103 129 F CA -2.562 55.411 58.000 -0.045 0.000 1.045 129 F CB 1.940 40.847 39.000 -0.156 0.000 1.276 129 F HN 0.414 nan 8.300 nan 0.000 0.444 130 P HA 0.123 nan 4.420 nan 0.000 0.276 130 P C -0.760 176.546 177.300 0.010 0.000 1.264 130 P CA 0.147 63.291 63.100 0.072 0.000 0.769 130 P CB 2.057 33.797 31.700 0.066 0.000 0.840 131 V N 5.925 125.723 119.914 -0.194 0.000 2.638 131 V HA 0.439 4.559 4.120 0.000 0.000 0.306 131 V C -0.844 174.840 176.094 -0.683 0.000 1.052 131 V CA -1.148 60.936 62.300 -0.360 0.000 0.885 131 V CB 2.100 33.721 31.823 -0.337 0.000 0.999 131 V HN 0.333 nan 8.190 nan 0.000 0.424 132 L N 5.380 126.362 121.223 -0.401 0.000 2.379 132 L HA 0.733 5.073 4.340 0.000 0.000 0.269 132 L C 0.244 176.856 176.870 -0.431 0.000 1.084 132 L CA 0.753 55.381 54.840 -0.353 0.000 0.802 132 L CB 1.948 43.883 42.059 -0.207 0.000 1.175 132 L HN 0.835 nan 8.230 nan 0.000 0.448 133 S N 3.818 119.315 115.700 -0.338 0.000 2.475 133 S HA 0.714 5.185 4.470 0.000 0.000 0.298 133 S C -2.548 171.693 174.600 -0.599 0.000 1.119 133 S CA -1.495 56.328 58.200 -0.628 0.000 1.085 133 S CB 1.253 64.423 63.200 -0.050 0.000 1.028 133 S HN 0.529 nan 8.310 nan 0.000 0.489 134 P HA 0.252 nan 4.420 nan 0.000 0.275 134 P C -1.063 176.027 177.300 -0.349 0.000 1.266 134 P CA -0.563 62.247 63.100 -0.482 0.000 0.793 134 P CB 0.433 31.849 31.700 -0.474 0.000 1.074 135 N N 0.957 119.508 118.700 -0.248 0.000 2.442 135 N HA 0.227 4.967 4.740 0.000 0.000 0.274 135 N C -2.243 173.155 175.510 -0.187 0.000 1.002 135 N CA -2.258 50.678 53.050 -0.189 0.000 0.910 135 N CB 1.408 39.824 38.487 -0.120 0.000 1.244 135 N HN 0.186 nan 8.380 nan 0.000 0.492 136 P HA 0.168 nan 4.420 nan 0.000 0.257 136 P C 0.164 177.437 177.300 -0.045 0.000 1.325 136 P CA 0.235 63.226 63.100 -0.181 0.000 0.850 136 P CB 0.416 31.930 31.700 -0.310 0.000 1.324 137 T N -1.974 112.567 114.554 -0.021 0.000 2.969 137 T HA -0.011 4.339 4.350 0.000 0.000 0.250 137 T C 1.736 176.433 174.700 -0.004 0.000 1.021 137 T CA 1.126 63.240 62.100 0.022 0.000 1.003 137 T CB -0.325 68.572 68.868 0.048 0.000 1.040 137 T HN 0.231 nan 8.240 nan 0.000 0.492 138 T N -0.359 114.176 114.554 -0.031 0.000 3.043 138 T HA 0.069 4.419 4.350 0.000 0.000 0.263 138 T C 0.288 174.964 174.700 -0.038 0.000 1.094 138 T CA 0.572 62.653 62.100 -0.033 0.000 1.127 138 T CB -0.073 68.768 68.868 -0.046 0.000 0.905 138 T HN 0.208 nan 8.240 nan 0.000 0.490 139 D N 0.060 120.426 120.400 -0.056 0.000 2.402 139 D HA 0.404 5.044 4.640 0.000 0.000 0.252 139 D C 0.139 176.387 176.300 -0.086 0.000 1.294 139 D CA -0.626 53.335 54.000 -0.066 0.000 0.948 139 D CB 1.454 42.204 40.800 -0.084 0.000 1.202 139 D HN -0.153 nan 8.370 nan 0.000 0.561 140 K N 1.639 122.007 120.400 -0.054 0.000 2.555 140 K HA 0.069 4.389 4.320 0.000 0.000 0.193 140 K C 1.127 177.638 176.600 -0.150 0.000 1.032 140 K CA 0.289 56.544 56.287 -0.053 0.000 1.004 140 K CB -0.124 32.389 32.500 0.021 0.000 0.804 140 K HN 0.255 nan 8.250 nan 0.000 0.496 141 N N 0.098 118.705 118.700 -0.154 0.000 2.467 141 N HA 0.115 4.855 4.740 0.000 0.000 0.184 141 N C -0.599 174.702 175.510 -0.349 0.000 1.106 141 N CA 0.223 53.178 53.050 -0.158 0.000 0.892 141 N CB 0.327 38.782 38.487 -0.053 0.000 0.969 141 N HN 0.081 nan 8.380 nan 0.000 0.454 142 I N 1.045 121.369 120.570 -0.410 0.000 2.354 142 I HA 0.219 4.389 4.170 0.000 0.000 0.292 142 I C -0.239 175.607 176.117 -0.452 0.000 0.989 142 I CA -0.679 60.404 61.300 -0.362 0.000 1.188 142 I CB 1.028 38.886 38.000 -0.238 0.000 1.342 142 I HN 0.124 nan 8.210 nan 0.000 0.457 143 H N 4.861 124.013 119.070 0.136 0.000 2.737 143 H HA 0.473 5.029 4.556 0.000 0.000 0.358 143 H C -0.283 175.214 175.328 0.282 0.000 1.187 143 H CA -0.576 55.627 56.048 0.257 0.000 1.221 143 H CB 1.553 31.487 29.762 0.285 0.000 1.799 143 H HN 0.284 nan 8.280 nan 0.000 0.568 144 F N 0.170 120.330 119.950 0.349 0.000 2.270 144 F HA 0.333 4.860 4.527 0.000 0.000 0.189 144 F C 1.791 177.808 175.800 0.362 0.000 0.694 144 F CA 1.066 59.242 58.000 0.294 0.000 1.083 144 F CB -0.626 38.480 39.000 0.177 0.000 2.229 144 F HN 0.821 nan 8.300 nan 0.000 0.686 145 G N 0.354 109.457 108.800 0.505 0.000 2.740 145 G HA2 -0.249 3.711 3.960 0.000 0.000 0.250 145 G HA3 -0.249 3.711 3.960 0.000 0.000 0.250 145 G C -0.519 174.541 174.900 0.267 0.000 1.358 145 G CA -0.500 44.767 45.100 0.278 0.000 0.897 145 G HN 0.486 nan 8.290 nan 0.000 0.567 146 K N -0.768 119.709 120.400 0.128 0.000 2.219 146 K HA 0.488 4.808 4.320 0.000 0.000 0.258 146 K C -0.899 175.767 176.600 0.109 0.000 1.008 146 K CA 0.276 56.623 56.287 0.101 0.000 0.928 146 K CB 0.798 33.312 32.500 0.024 0.000 0.983 146 K HN 0.437 nan 8.250 nan 0.000 0.484 147 Y N -0.852 119.405 120.300 -0.072 0.000 2.513 147 Y HA 0.278 4.829 4.550 0.000 0.000 0.340 147 Y C -0.198 175.618 175.900 -0.140 0.000 1.055 147 Y CA -0.784 57.258 58.100 -0.096 0.000 1.020 147 Y CB 1.920 40.301 38.460 -0.132 0.000 1.301 147 Y HN 0.713 nan 8.280 nan 0.000 0.453 148 A N 3.557 126.381 122.820 0.005 0.000 2.406 148 A HA 0.659 4.980 4.320 0.000 0.000 0.243 148 A C -0.716 176.687 177.584 -0.302 0.000 1.082 148 A CA 0.189 52.157 52.037 -0.116 0.000 0.786 148 A CB -0.016 18.919 19.000 -0.108 0.000 1.029 148 A HN 0.640 nan 8.150 nan 0.000 0.495 149 I N 1.332 121.695 120.570 -0.346 0.000 2.571 149 I HA 0.288 4.458 4.170 0.000 0.000 0.286 149 I C -0.949 175.078 176.117 -0.150 0.000 1.134 149 I CA -0.189 60.927 61.300 -0.308 0.000 1.052 149 I CB 1.878 39.776 38.000 -0.171 0.000 1.237 149 I HN 0.861 nan 8.210 nan 0.000 0.435 150 H N 5.836 124.860 119.070 -0.077 0.000 2.747 150 H HA 0.832 5.388 4.556 0.000 0.000 0.371 150 H C -1.138 174.141 175.328 -0.082 0.000 1.161 150 H CA -1.077 54.928 56.048 -0.072 0.000 1.167 150 H CB 3.287 33.014 29.762 -0.058 0.000 1.732 150 H HN 0.450 nan 8.280 nan 0.000 0.544 151 L N 0.679 121.940 121.223 0.063 0.000 2.472 151 L HA 0.705 5.045 4.340 0.000 0.000 0.260 151 L C -1.136 175.764 176.870 0.051 0.000 0.963 151 L CA -0.479 54.367 54.840 0.011 0.000 0.829 151 L CB 2.057 44.086 42.059 -0.051 0.000 1.348 151 L HN 0.831 nan 8.230 nan 0.000 0.408 152 G N 3.402 112.269 108.800 0.113 0.000 2.938 152 G HA2 0.685 4.645 3.960 0.000 0.000 0.308 152 G HA3 0.685 4.645 3.960 0.000 0.000 0.308 152 G C -0.864 174.216 174.900 0.300 0.000 1.422 152 G CA -0.020 45.281 45.100 0.335 0.000 1.071 152 G HN 0.866 nan 8.290 nan 0.000 0.530 153 A N 3.054 126.049 122.820 0.291 0.000 2.301 153 A HA 0.725 5.045 4.320 0.000 0.000 0.312 153 A C 0.225 177.915 177.584 0.177 0.000 1.182 153 A CA -0.812 51.316 52.037 0.152 0.000 0.826 153 A CB 1.068 20.129 19.000 0.102 0.000 1.134 153 A HN 0.609 nan 8.150 nan 0.000 0.501 154 N N 0.995 119.638 118.700 -0.096 0.000 2.938 154 N HA 0.700 5.440 4.740 0.000 0.000 0.335 154 N C -0.411 174.997 175.510 -0.170 0.000 1.358 154 N CA -0.187 52.700 53.050 -0.272 0.000 0.812 154 N CB 1.516 39.600 38.487 -0.671 0.000 1.233 154 N HN 0.934 nan 8.380 nan 0.000 0.593 155 R N -2.106 118.249 120.500 -0.243 0.000 3.799 155 R HA 0.278 4.618 4.340 0.000 0.000 0.263 155 R C -0.693 175.609 176.300 0.003 0.000 0.932 155 R CA -0.165 55.866 56.100 -0.116 0.000 0.831 155 R CB -0.967 29.295 30.300 -0.063 0.000 1.381 155 R HN 0.785 nan 8.270 nan 0.000 0.531 156 G N 1.183 109.955 108.800 -0.047 0.000 2.801 156 G HA2 -0.225 3.735 3.960 0.000 0.000 0.686 156 G HA3 -0.225 3.735 3.960 0.000 0.000 0.686 156 G C -0.558 174.353 174.900 0.018 0.000 1.507 156 G CA 0.022 45.100 45.100 -0.036 0.000 0.980 156 G HN 0.762 nan 8.290 nan 0.000 0.589 157 R N 0.261 120.693 120.500 -0.114 0.000 2.861 157 R HA 0.378 4.718 4.340 0.000 0.000 0.268 157 R C 1.500 177.504 176.300 -0.494 0.000 1.027 157 R CA 0.512 56.493 56.100 -0.198 0.000 1.163 157 R CB 0.061 30.280 30.300 -0.136 0.000 1.060 157 R HN 0.975 nan 8.270 nan 0.000 0.483 158 G N 0.234 108.758 108.800 -0.461 0.000 2.606 158 G HA2 0.074 4.034 3.960 0.000 0.000 0.252 158 G HA3 0.074 4.034 3.960 0.000 0.000 0.252 158 G C -0.054 174.590 174.900 -0.428 0.000 1.206 158 G CA -0.319 44.409 45.100 -0.620 0.000 0.861 158 G HN 0.481 nan 8.290 nan 0.000 0.561 159 Q N -0.933 118.664 119.800 -0.339 0.000 2.280 159 Q HA 0.352 4.692 4.340 0.000 0.000 0.244 159 Q C 0.443 176.419 176.000 -0.040 0.000 0.847 159 Q CA 0.360 56.054 55.803 -0.181 0.000 0.945 159 Q CB 0.900 29.526 28.738 -0.186 0.000 1.115 159 Q HN 0.533 nan 8.270 nan 0.000 0.513 160 I N -0.086 120.484 120.570 -0.000 0.000 2.730 160 I HA 0.360 4.530 4.170 0.000 0.000 0.298 160 I C -1.135 175.083 176.117 0.168 0.000 1.089 160 I CA -1.281 60.089 61.300 0.117 0.000 1.041 160 I CB 1.796 39.853 38.000 0.095 0.000 1.235 160 I HN -0.110 nan 8.210 nan 0.000 0.423 161 Y N 4.803 125.164 120.300 0.102 0.000 2.419 161 Y HA 0.355 4.905 4.550 0.000 0.000 0.328 161 Y C -1.498 174.478 175.900 0.126 0.000 1.162 161 Y CA -1.642 56.551 58.100 0.154 0.000 1.174 161 Y CB 1.155 39.690 38.460 0.125 0.000 1.228 161 Y HN 0.354 nan 8.280 nan 0.000 0.473 162 P HA -0.085 nan 4.420 nan 0.000 0.233 162 P C 1.034 178.338 177.300 0.007 0.000 1.167 162 P CA 1.340 64.442 63.100 0.002 0.000 0.770 162 P CB 0.042 31.483 31.700 -0.432 0.000 0.837 163 T N -3.277 111.351 114.554 0.123 0.000 2.770 163 T HA 0.151 4.501 4.350 0.000 0.000 0.263 163 T C 1.420 176.155 174.700 0.059 0.000 1.039 163 T CA 1.280 63.425 62.100 0.074 0.000 1.142 163 T CB -1.041 67.886 68.868 0.098 0.000 0.868 163 T HN 0.220 nan 8.240 nan 0.000 0.435 164 G N 0.509 109.372 108.800 0.105 0.000 2.462 164 G HA2 0.117 4.077 3.960 0.000 0.000 0.124 164 G HA3 0.117 4.077 3.960 0.000 0.000 0.124 164 G C -0.531 174.413 174.900 0.073 0.000 1.062 164 G CA -0.276 44.872 45.100 0.079 0.000 0.764 164 G HN 0.722 nan 8.290 nan 0.000 0.485 165 E N -0.295 119.968 120.200 0.104 0.000 2.401 165 E HA 0.221 4.571 4.350 0.000 0.000 0.283 165 E C -0.206 176.455 176.600 0.103 0.000 1.053 165 E CA -1.160 55.281 56.400 0.069 0.000 0.842 165 E CB 1.390 31.098 29.700 0.013 0.000 1.222 165 E HN 0.194 nan 8.360 nan 0.000 0.429 166 K N 1.097 121.549 120.400 0.088 0.000 2.604 166 K HA -0.067 4.253 4.320 0.000 0.000 0.278 166 K C 0.321 177.022 176.600 0.170 0.000 0.975 166 K CA 0.652 56.994 56.287 0.093 0.000 1.066 166 K CB 0.616 33.138 32.500 0.038 0.000 0.840 166 K HN 0.368 nan 8.250 nan 0.000 0.491 167 S N 0.874 116.714 115.700 0.233 0.000 2.337 167 S HA 0.070 4.540 4.470 0.000 0.000 0.258 167 S C 1.064 175.816 174.600 0.252 0.000 1.178 167 S CA 0.016 58.474 58.200 0.431 0.000 1.023 167 S CB 0.691 64.061 63.200 0.282 0.000 1.136 167 S HN 0.802 nan 8.310 nan 0.000 0.458 168 N N -0.489 118.339 118.700 0.213 0.000 2.684 168 N HA 0.111 4.851 4.740 0.000 0.000 0.220 168 N C -0.294 175.245 175.510 0.048 0.000 1.037 168 N CA -0.092 53.081 53.050 0.205 0.000 0.975 168 N CB -0.156 38.441 38.487 0.184 0.000 1.426 168 N HN 0.417 nan 8.380 nan 0.000 0.450 169 N N 2.099 120.784 118.700 -0.024 0.000 2.598 169 N HA 0.007 4.747 4.740 0.000 0.000 0.300 169 N C -1.331 174.096 175.510 -0.139 0.000 1.224 169 N CA 0.320 53.319 53.050 -0.086 0.000 1.125 169 N CB -0.653 37.750 38.487 -0.140 0.000 1.468 169 N HN 0.429 nan 8.380 nan 0.000 0.504 170 N N -1.779 116.831 118.700 -0.149 0.000 3.382 170 N HA 0.024 4.764 4.740 0.000 0.000 0.299 170 N C -1.460 173.874 175.510 -0.293 0.000 1.346 170 N CA -0.639 52.281 53.050 -0.216 0.000 0.811 170 N CB 0.331 38.660 38.487 -0.262 0.000 1.697 170 N HN -0.130 nan 8.380 nan 0.000 0.394 171 V N -2.512 117.205 119.914 -0.327 0.000 2.732 171 V HA 0.793 4.913 4.120 0.000 0.000 0.310 171 V C -0.830 174.999 176.094 -0.440 0.000 1.053 171 V CA -0.747 61.400 62.300 -0.255 0.000 0.957 171 V CB 0.827 32.598 31.823 -0.086 0.000 1.018 171 V HN 0.521 nan 8.190 nan 0.000 0.452 172 F N 2.062 122.015 119.950 0.004 0.000 2.443 172 F HA 0.511 5.038 4.527 0.000 0.000 0.369 172 F C 1.189 176.995 175.800 0.010 0.000 1.090 172 F CA -0.434 57.571 58.000 0.009 0.000 1.129 172 F CB 1.097 40.102 39.000 0.009 0.000 1.367 172 F HN 0.830 nan 8.300 nan 0.000 0.465 173 T N -0.335 114.296 114.554 0.129 0.000 3.092 173 T HA 0.798 5.148 4.350 0.000 0.000 0.374 173 T C 0.447 175.198 174.700 0.086 0.000 1.190 173 T CA 0.186 62.338 62.100 0.087 0.000 1.021 173 T CB 0.971 69.866 68.868 0.046 0.000 1.556 173 T HN 0.627 nan 8.240 nan 0.000 0.540 174 A N -0.307 122.548 122.820 0.057 0.000 3.865 174 A HA 0.757 5.077 4.320 0.000 0.000 0.284 174 A C -0.878 176.726 177.584 0.034 0.000 1.105 174 A CA -0.259 51.807 52.037 0.047 0.000 0.605 174 A CB 0.403 19.429 19.000 0.043 0.000 1.594 174 A HN 1.903 nan 8.150 nan 0.000 0.741 175 S N -1.398 114.319 115.700 0.028 0.000 2.382 175 S HA 0.712 5.182 4.470 0.000 0.000 0.228 175 S C -0.787 173.824 174.600 0.018 0.000 0.996 175 S CA 0.348 58.561 58.200 0.022 0.000 1.094 175 S CB 0.358 63.570 63.200 0.021 0.000 1.209 175 S HN 2.468 nan 8.310 nan 0.000 0.420 176 A N 1.681 124.511 122.820 0.016 0.000 2.171 176 A HA 0.535 4.855 4.320 0.000 0.000 0.303 176 A C -0.257 177.334 177.584 0.012 0.000 1.009 176 A CA -0.599 51.446 52.037 0.013 0.000 1.015 176 A CB 0.150 19.157 19.000 0.013 0.000 1.372 176 A HN 0.603 nan 8.150 nan 0.000 0.355 177 T N 2.054 116.614 114.554 0.010 0.000 3.455 177 T HA 0.538 4.888 4.350 0.000 0.000 0.286 177 T C 0.490 175.195 174.700 0.008 0.000 1.157 177 T CA 1.028 63.134 62.100 0.009 0.000 1.090 177 T CB -0.164 68.709 68.868 0.008 0.000 1.112 177 T HN 1.856 nan 8.240 nan 0.000 0.779 178 G N 0.953 109.758 108.800 0.008 0.000 2.402 178 G HA2 0.323 4.283 3.960 0.000 0.000 0.301 178 G HA3 0.323 4.283 3.960 0.000 0.000 0.301 178 G C -0.509 174.396 174.900 0.008 0.000 1.615 178 G CA -0.932 44.172 45.100 0.007 0.000 0.889 178 G HN 0.261 nan 8.290 nan 0.000 0.647 179 T N 1.490 116.048 114.554 0.007 0.000 2.761 179 T HA 0.254 4.605 4.350 0.000 0.000 0.287 179 T C 0.994 175.698 174.700 0.006 0.000 0.931 179 T CA -0.217 61.887 62.100 0.007 0.000 1.164 179 T CB -0.464 68.408 68.868 0.006 0.000 0.876 179 T HN 0.922 nan 8.240 nan 0.000 0.534 180 I N 5.766 126.340 120.570 0.008 0.000 2.671 180 I HA 0.039 4.209 4.170 0.000 0.000 0.285 180 I C 1.115 177.236 176.117 0.005 0.000 1.148 180 I CA 0.147 61.451 61.300 0.007 0.000 1.386 180 I CB 0.431 38.437 38.000 0.010 0.000 1.406 180 I HN 0.694 nan 8.210 nan 0.000 0.540 181 T N 6.778 121.333 114.554 0.003 0.000 3.035 181 T HA -0.039 4.311 4.350 0.000 0.000 0.268 181 T C 0.650 175.350 174.700 -0.000 0.000 1.109 181 T CA 0.940 63.041 62.100 0.001 0.000 1.119 181 T CB -0.212 68.656 68.868 0.000 0.000 0.900 181 T HN 0.726 nan 8.240 nan 0.000 0.503 182 K N 0.721 121.121 120.400 -0.001 0.000 2.128 182 K HA 0.532 4.852 4.320 0.000 0.000 0.254 182 K C -0.513 176.086 176.600 -0.003 0.000 0.872 182 K CA -0.813 55.472 56.287 -0.003 0.000 0.733 182 K CB 0.691 33.187 32.500 -0.008 0.000 1.521 182 K HN 0.254 nan 8.250 nan 0.000 0.406 183 I N -5.334 115.231 120.570 -0.009 0.000 3.722 183 I HA 0.814 4.985 4.170 0.000 0.000 0.285 183 I C -0.281 175.822 176.117 -0.024 0.000 1.140 183 I CA -0.715 60.579 61.300 -0.011 0.000 1.178 183 I CB 1.704 39.699 38.000 -0.010 0.000 1.359 183 I HN 0.681 nan 8.210 nan 0.000 0.456 184 A N -0.010 122.788 122.820 -0.037 0.000 2.367 184 A HA 0.227 4.547 4.320 0.000 0.000 0.205 184 A C -0.232 177.290 177.584 -0.103 0.000 2.285 184 A CA -0.448 51.554 52.037 -0.058 0.000 1.302 184 A CB -0.243 18.732 19.000 -0.042 0.000 0.846 184 A HN 0.455 nan 8.150 nan 0.000 0.470 185 K N 1.985 122.309 120.400 -0.126 0.000 2.489 185 K HA 0.245 4.565 4.320 0.000 0.000 0.278 185 K C 0.605 176.961 176.600 -0.407 0.000 1.000 185 K CA 0.928 57.043 56.287 -0.287 0.000 1.012 185 K CB 0.755 33.122 32.500 -0.222 0.000 0.903 185 K HN 0.789 nan 8.250 nan 0.000 0.485 186 E N 1.405 121.226 120.200 -0.632 0.000 3.934 186 E HA 0.260 4.610 4.350 0.000 0.000 0.107 186 E C -0.406 175.906 176.600 -0.481 0.000 1.257 186 E CA -0.427 55.707 56.400 -0.444 0.000 0.763 186 E CB 1.126 30.685 29.700 -0.234 0.000 1.941 186 E HN 0.576 nan 8.360 nan 0.000 0.517 187 E N 0.337 120.403 120.200 -0.223 0.000 2.331 187 E HA 0.485 4.835 4.350 0.000 0.000 0.263 187 E C -1.917 174.653 176.600 -0.050 0.000 1.224 187 E CA -0.635 55.716 56.400 -0.081 0.000 0.898 187 E CB 1.369 31.042 29.700 -0.045 0.000 1.591 187 E HN 0.301 nan 8.360 nan 0.000 0.463 188 D N -0.553 119.834 120.400 -0.021 0.000 2.661 188 D HA 0.287 4.927 4.640 0.000 0.000 0.228 188 D C -1.703 174.554 176.300 -0.071 0.000 1.210 188 D CA -0.483 53.492 54.000 -0.042 0.000 0.826 188 D CB 2.127 42.922 40.800 -0.009 0.000 1.542 188 D HN 0.392 nan 8.370 nan 0.000 0.447 189 E N 2.634 122.739 120.200 -0.159 0.000 2.259 189 E HA 0.385 4.736 4.350 0.000 0.000 0.281 189 E C -0.711 175.727 176.600 -0.271 0.000 1.037 189 E CA 0.456 56.641 56.400 -0.357 0.000 0.854 189 E CB -0.002 29.335 29.700 -0.605 0.000 1.051 189 E HN 0.540 nan 8.360 nan 0.000 0.409 190 Y N 0.572 120.878 120.300 0.011 0.000 2.925 190 Y HA -0.310 4.240 4.550 0.000 0.000 0.464 190 Y C 1.095 177.005 175.900 0.017 0.000 1.216 190 Y CA -0.249 57.858 58.100 0.013 0.000 2.432 190 Y CB -1.134 37.333 38.460 0.010 0.000 1.253 190 Y HN 0.670 nan 8.280 nan 0.000 0.636 191 G N 2.584 111.524 108.800 0.232 0.000 2.843 191 G HA2 0.332 4.292 3.960 0.000 0.000 0.275 191 G HA3 0.332 4.292 3.960 0.000 0.000 0.275 191 G C -0.404 174.553 174.900 0.095 0.000 0.709 191 G CA 0.968 46.142 45.100 0.123 0.000 2.089 191 G HN 0.576 nan 8.290 nan 0.000 0.571 192 N N -0.734 118.015 118.700 0.083 0.000 4.574 192 N HA 0.095 4.835 4.740 0.000 0.000 0.208 192 N C -1.897 173.647 175.510 0.056 0.000 1.237 192 N CA -0.437 52.648 53.050 0.058 0.000 0.836 192 N CB 1.403 39.918 38.487 0.048 0.000 1.504 192 N HN 0.120 nan 8.380 nan 0.000 0.492 193 V N 2.191 122.144 119.914 0.065 0.000 3.882 193 V HA 0.123 4.243 4.120 0.000 0.000 0.239 193 V C -0.534 175.668 176.094 0.180 0.000 1.099 193 V CA -0.758 61.603 62.300 0.102 0.000 1.116 193 V CB 1.260 33.166 31.823 0.138 0.000 0.886 193 V HN 0.519 nan 8.190 nan 0.000 0.489 194 K N 2.014 122.484 120.400 0.115 0.000 2.107 194 K HA 0.565 4.885 4.320 0.000 0.000 0.251 194 K C -1.039 175.685 176.600 0.207 0.000 1.012 194 K CA -0.340 56.031 56.287 0.140 0.000 0.920 194 K CB 1.107 33.623 32.500 0.026 0.000 1.033 194 K HN 0.500 nan 8.250 nan 0.000 0.478 195 Y N 1.887 122.134 120.300 -0.089 0.000 2.490 195 Y HA 0.132 4.682 4.550 0.000 0.000 0.346 195 Y C 0.406 176.254 175.900 -0.086 0.000 1.023 195 Y CA -0.720 57.331 58.100 -0.082 0.000 1.142 195 Y CB 0.630 39.036 38.460 -0.090 0.000 1.126 195 Y HN 0.359 nan 8.280 nan 0.000 0.647 196 Q N 0.967 120.762 119.800 -0.009 0.000 2.870 196 Q HA 0.459 4.800 4.340 0.000 0.000 0.193 196 Q C 0.242 176.235 176.000 -0.011 0.000 1.148 196 Q CA 0.111 55.903 55.803 -0.019 0.000 1.212 196 Q CB 0.889 29.607 28.738 -0.034 0.000 1.290 196 Q HN 0.375 nan 8.270 nan 0.000 0.686 197 V N -4.427 115.481 119.914 -0.010 0.000 3.242 197 V HA 0.685 4.805 4.120 0.000 0.000 0.298 197 V C -0.966 175.126 176.094 -0.004 0.000 1.352 197 V CA -0.872 61.426 62.300 -0.003 0.000 1.052 197 V CB 2.101 33.930 31.823 0.010 0.000 1.101 197 V HN 0.644 nan 8.190 nan 0.000 0.446 198 S N 1.598 117.297 115.700 -0.002 0.000 2.389 198 S HA 0.624 5.094 4.470 0.000 0.000 0.201 198 S C -0.206 174.396 174.600 0.003 0.000 1.422 198 S CA -0.629 57.570 58.200 -0.002 0.000 1.216 198 S CB -0.346 62.850 63.200 -0.007 0.000 1.130 198 S HN 0.720 nan 8.310 nan 0.000 0.465 199 I N 2.359 122.933 120.570 0.006 0.000 3.393 199 I HA 0.185 4.355 4.170 0.000 0.000 0.221 199 I C 1.530 177.650 176.117 0.005 0.000 1.310 199 I CA -0.090 61.215 61.300 0.008 0.000 0.936 199 I CB 0.265 38.272 38.000 0.012 0.000 1.610 199 I HN 0.511 nan 8.210 nan 0.000 0.896 200 Q N -0.316 119.488 119.800 0.006 0.000 2.361 200 Q HA 0.125 4.465 4.340 0.000 0.000 0.182 200 Q C -0.107 175.896 176.000 0.005 0.000 0.650 200 Q CA 0.786 56.592 55.803 0.004 0.000 0.842 200 Q CB 0.359 29.099 28.738 0.004 0.000 1.211 200 Q HN 0.693 nan 8.270 nan 0.000 0.502 201 T N 2.335 116.893 114.554 0.006 0.000 3.433 201 T HA -0.170 4.180 4.350 0.000 0.000 0.412 201 T C -0.159 174.544 174.700 0.004 0.000 0.768 201 T CA 0.803 62.907 62.100 0.006 0.000 2.077 201 T CB -1.050 67.822 68.868 0.007 0.000 1.700 201 T HN 0.331 nan 8.240 nan 0.000 0.666 202 D N 0.921 121.323 120.400 0.004 0.000 2.309 202 D HA -0.019 4.621 4.640 0.000 0.000 0.212 202 D C 0.983 177.285 176.300 0.003 0.000 0.968 202 D CA 0.619 54.621 54.000 0.003 0.000 0.882 202 D CB -0.006 40.795 40.800 0.002 0.000 0.918 202 D HN 0.583 nan 8.370 nan 0.000 0.503 203 S N 0.526 116.228 115.700 0.003 0.000 3.716 203 S HA 0.399 4.869 4.470 0.000 0.000 0.254 203 S C 1.073 175.675 174.600 0.004 0.000 1.209 203 S CA 0.209 58.411 58.200 0.003 0.000 1.026 203 S CB -0.389 62.813 63.200 0.004 0.000 1.625 203 S HN 0.481 nan 8.310 nan 0.000 0.500 204 G N 2.515 111.316 108.800 0.003 0.000 2.603 204 G HA2 -0.212 3.748 3.960 0.000 0.000 0.245 204 G HA3 -0.212 3.748 3.960 0.000 0.000 0.245 204 G C -0.363 174.539 174.900 0.003 0.000 1.195 204 G CA -0.615 44.486 45.100 0.003 0.000 0.953 204 G HN 0.492 nan 8.290 nan 0.000 0.566 205 K N 2.365 122.767 120.400 0.003 0.000 2.338 205 K HA 0.378 4.698 4.320 0.000 0.000 0.290 205 K C 0.491 177.093 176.600 0.004 0.000 1.069 205 K CA 0.710 56.999 56.287 0.003 0.000 0.941 205 K CB 0.316 32.818 32.500 0.004 0.000 1.023 205 K HN 0.681 nan 8.250 nan 0.000 0.477 206 T N 4.128 118.684 114.554 0.003 0.000 3.162 206 T HA 0.147 4.497 4.350 0.000 0.000 0.264 206 T C 0.311 175.013 174.700 0.004 0.000 0.959 206 T CA -0.736 61.366 62.100 0.003 0.000 1.118 206 T CB -0.933 67.936 68.868 0.002 0.000 0.979 206 T HN 0.291 nan 8.240 nan 0.000 0.679 207 V N 3.888 123.805 119.914 0.006 0.000 2.863 207 V HA 0.924 5.044 4.120 0.000 0.000 0.307 207 V C 0.409 176.508 176.094 0.008 0.000 1.061 207 V CA -0.337 61.967 62.300 0.007 0.000 1.024 207 V CB 1.002 32.830 31.823 0.009 0.000 1.049 207 V HN 0.804 nan 8.190 nan 0.000 0.471 208 V N -1.105 118.814 119.914 0.008 0.000 3.130 208 V HA 0.809 4.929 4.120 0.000 0.000 0.308 208 V C -1.327 174.774 176.094 0.012 0.000 1.413 208 V CA -0.545 61.760 62.300 0.010 0.000 1.053 208 V CB 2.034 33.860 31.823 0.005 0.000 1.075 208 V HN 0.999 nan 8.190 nan 0.000 0.465 209 D N -0.659 119.750 120.400 0.014 0.000 2.812 209 D HA 0.526 5.166 4.640 0.000 0.000 0.318 209 D C -1.294 175.012 176.300 0.011 0.000 1.234 209 D CA -0.061 53.949 54.000 0.018 0.000 0.989 209 D CB 2.091 42.910 40.800 0.030 0.000 1.442 209 D HN 0.914 nan 8.370 nan 0.000 0.537 210 T N 0.702 115.264 114.554 0.012 0.000 2.934 210 T HA 0.502 4.852 4.350 0.000 0.000 0.328 210 T C -0.636 174.049 174.700 -0.026 0.000 1.068 210 T CA -0.563 61.533 62.100 -0.006 0.000 1.018 210 T CB -0.243 68.620 68.868 -0.009 0.000 1.009 210 T HN 0.318 nan 8.240 nan 0.000 0.471 211 I N 7.606 128.144 120.570 -0.053 0.000 2.428 211 I HA 0.636 4.806 4.170 0.000 0.000 0.296 211 I C -2.283 173.677 176.117 -0.263 0.000 0.985 211 I CA -2.622 58.580 61.300 -0.164 0.000 1.260 211 I CB 2.225 40.172 38.000 -0.088 0.000 1.389 211 I HN 0.446 nan 8.210 nan 0.000 0.484 212 P HA 0.328 nan 4.420 nan 0.000 0.304 212 P C -0.990 176.091 177.300 -0.365 0.000 1.310 212 P CA -0.443 62.415 63.100 -0.402 0.000 0.796 212 P CB 1.043 32.466 31.700 -0.462 0.000 1.297 213 A N -1.212 121.470 122.820 -0.229 0.000 2.364 213 A HA 0.502 4.822 4.320 0.000 0.000 0.258 213 A C 1.207 178.602 177.584 -0.316 0.000 1.131 213 A CA 1.042 52.871 52.037 -0.346 0.000 0.800 213 A CB -1.471 17.412 19.000 -0.196 0.000 1.086 213 A HN 0.885 nan 8.150 nan 0.000 0.508 214 G N -1.203 107.418 108.800 -0.297 0.000 4.013 214 G HA2 -0.157 3.804 3.960 0.000 0.000 0.255 214 G HA3 -0.157 3.804 3.960 0.000 0.000 0.255 214 G C -2.011 172.834 174.900 -0.092 0.000 1.765 214 G CA -0.051 44.973 45.100 -0.126 0.000 1.396 214 G HN 1.137 nan 8.290 nan 0.000 0.605 215 P HA 0.332 nan 4.420 nan 0.000 0.268 215 P C 0.277 177.555 177.300 -0.036 0.000 1.204 215 P CA 0.236 63.360 63.100 0.039 0.000 0.768 215 P CB 1.240 33.051 31.700 0.186 0.000 0.842 216 E N 1.720 121.911 120.200 -0.016 0.000 4.521 216 E HA 0.260 4.611 4.350 0.000 0.000 0.562 216 E C 0.691 177.296 176.600 0.009 0.000 1.127 216 E CA 0.131 56.520 56.400 -0.018 0.000 3.733 216 E CB -0.044 29.653 29.700 -0.004 0.000 1.950 216 E HN 0.442 nan 8.360 nan 0.000 0.434 217 L N -2.003 119.232 121.223 0.020 0.000 2.619 217 L HA 0.466 4.806 4.340 0.000 0.000 0.239 217 L C 0.469 177.355 176.870 0.028 0.000 1.118 217 L CA -0.606 54.253 54.840 0.031 0.000 1.146 217 L CB 0.718 42.802 42.059 0.042 0.000 1.596 217 L HN 0.554 nan 8.230 nan 0.000 0.408 218 I N -3.378 117.209 120.570 0.028 0.000 1.443 218 I HA 0.284 4.454 4.170 0.000 0.000 0.290 218 I C -0.500 175.630 176.117 0.022 0.000 0.345 218 I CA -0.684 60.630 61.300 0.023 0.000 3.342 218 I CB 0.511 38.524 38.000 0.022 0.000 1.551 218 I HN 0.139 nan 8.210 nan 0.000 0.548 219 V N 0.882 120.808 119.914 0.020 0.000 3.596 219 V HA 0.424 4.544 4.120 0.000 0.000 0.288 219 V C 0.860 176.965 176.094 0.018 0.000 1.021 219 V CA 0.746 63.057 62.300 0.017 0.000 1.020 219 V CB 1.214 33.046 31.823 0.015 0.000 1.243 219 V HN 0.761 nan 8.190 nan 0.000 0.433 220 S N -1.119 114.590 115.700 0.015 0.000 3.465 220 S HA 0.277 4.747 4.470 0.000 0.000 0.179 220 S C 0.239 174.845 174.600 0.011 0.000 0.922 220 S CA 0.095 58.303 58.200 0.013 0.000 1.168 220 S CB 0.250 63.457 63.200 0.011 0.000 1.229 220 S HN 0.927 nan 8.310 nan 0.000 0.867 221 E N -0.071 120.134 120.200 0.008 0.000 2.819 221 E HA 0.514 4.864 4.350 0.000 0.000 0.241 221 E C 0.995 177.598 176.600 0.006 0.000 0.987 221 E CA 0.128 56.532 56.400 0.007 0.000 1.024 221 E CB 0.094 29.797 29.700 0.005 0.000 1.448 221 E HN 1.153 nan 8.360 nan 0.000 0.484 222 G N 0.088 108.891 108.800 0.005 0.000 2.245 222 G HA2 -0.343 3.617 3.960 0.000 0.000 0.264 222 G HA3 -0.343 3.617 3.960 0.000 0.000 0.264 222 G C 0.469 175.372 174.900 0.005 0.000 0.985 222 G CA 1.444 46.546 45.100 0.005 0.000 0.625 222 G HN 0.858 nan 8.290 nan 0.000 0.536 223 Q N -4.004 115.800 119.800 0.006 0.000 2.328 223 Q HA 0.619 4.959 4.340 0.000 0.000 0.429 223 Q C 1.089 177.094 176.000 0.009 0.000 0.492 223 Q CA 0.279 56.087 55.803 0.007 0.000 1.012 223 Q CB -0.025 28.717 28.738 0.007 0.000 0.861 223 Q HN 1.903 nan 8.270 nan 0.000 0.364 224 A N -0.362 122.464 122.820 0.010 0.000 2.969 224 A HA -0.142 4.178 4.320 0.000 0.000 0.252 224 A C 0.669 178.260 177.584 0.012 0.000 1.377 224 A CA 0.923 52.968 52.037 0.012 0.000 0.859 224 A CB -2.445 16.563 19.000 0.013 0.000 1.077 224 A HN 0.495 nan 8.150 nan 0.000 0.671 225 V N -0.822 119.098 119.914 0.010 0.000 2.344 225 V HA 0.135 4.255 4.120 0.000 0.000 0.198 225 V C 1.902 178.002 176.094 0.010 0.000 1.042 225 V CA 1.873 64.178 62.300 0.009 0.000 1.150 225 V CB -0.641 31.186 31.823 0.008 0.000 0.716 225 V HN 1.243 nan 8.190 nan 0.000 0.472 226 K N -0.371 120.034 120.400 0.009 0.000 11.019 226 K HA -0.311 4.009 4.320 0.000 0.000 0.526 226 K C 0.599 177.204 176.600 0.009 0.000 0.390 226 K CA 1.968 58.260 56.287 0.009 0.000 1.933 226 K CB -1.778 30.729 32.500 0.011 0.000 0.774 226 K HN 1.339 nan 8.250 nan 0.000 1.230 227 A N -0.120 122.706 122.820 0.010 0.000 2.378 227 A HA 0.450 4.770 4.320 0.000 0.000 0.220 227 A C 0.673 178.265 177.584 0.013 0.000 2.858 227 A CA 0.789 52.832 52.037 0.010 0.000 1.613 227 A CB -0.085 18.921 19.000 0.009 0.000 0.255 227 A HN 1.824 nan 8.150 nan 0.000 0.587 228 G N 0.178 108.986 108.800 0.014 0.000 2.415 228 G HA2 -0.038 3.922 3.960 0.000 0.000 0.283 228 G HA3 -0.038 3.922 3.960 0.000 0.000 0.283 228 G C 0.070 174.982 174.900 0.020 0.000 1.014 228 G CA 1.048 46.159 45.100 0.017 0.000 1.323 228 G HN 0.888 nan 8.290 nan 0.000 0.502 229 E N 0.590 120.802 120.200 0.021 0.000 3.515 229 E HA 0.793 5.143 4.350 0.000 0.000 0.347 229 E C 1.924 178.541 176.600 0.028 0.000 0.651 229 E CA 0.809 57.222 56.400 0.022 0.000 1.581 229 E CB -0.352 29.358 29.700 0.017 0.000 2.413 229 E HN 1.232 nan 8.360 nan 0.000 0.520 230 A N 0.374 123.209 122.820 0.026 0.000 2.346 230 A HA 0.420 4.740 4.320 0.000 0.000 0.255 230 A C 0.270 177.882 177.584 0.047 0.000 1.113 230 A CA 0.132 52.188 52.037 0.032 0.000 0.798 230 A CB -0.468 18.546 19.000 0.023 0.000 1.073 230 A HN 0.404 nan 8.150 nan 0.000 0.502 231 L N -2.082 119.178 121.223 0.063 0.000 3.011 231 L HA 0.594 4.934 4.340 0.000 0.000 0.185 231 L C 1.462 178.371 176.870 0.064 0.000 1.457 231 L CA 0.870 55.760 54.840 0.083 0.000 1.482 231 L CB -1.580 40.566 42.059 0.146 0.000 2.432 231 L HN 0.781 nan 8.230 nan 0.000 0.546 232 T N -3.514 111.084 114.554 0.072 0.000 2.953 232 T HA 0.216 4.566 4.350 0.000 0.000 0.247 232 T C 0.714 175.444 174.700 0.051 0.000 1.029 232 T CA 0.710 62.843 62.100 0.054 0.000 1.144 232 T CB -0.501 68.398 68.868 0.052 0.000 0.870 232 T HN 0.679 nan 8.240 nan 0.000 0.446 233 N N 0.313 119.053 118.700 0.068 0.000 2.494 233 N HA 0.273 5.013 4.740 0.000 0.000 0.270 233 N C -2.153 173.398 175.510 0.068 0.000 1.285 233 N CA -0.718 52.365 53.050 0.054 0.000 0.812 233 N CB 1.678 40.189 38.487 0.041 0.000 1.557 233 N HN 0.179 nan 8.380 nan 0.000 0.487 234 N N 2.122 120.843 118.700 0.035 0.000 2.399 234 N HA 0.329 5.069 4.740 0.000 0.000 0.284 234 N C -2.224 173.288 175.510 0.004 0.000 1.025 234 N CA -1.660 51.398 53.050 0.013 0.000 0.885 234 N CB 2.308 40.786 38.487 -0.014 0.000 1.339 234 N HN 0.471 nan 8.380 nan 0.000 0.487 235 P HA 0.024 nan 4.420 nan 0.000 0.224 235 P C 0.173 177.455 177.300 -0.030 0.000 1.159 235 P CA 0.059 63.155 63.100 -0.006 0.000 0.824 235 P CB 0.317 32.024 31.700 0.012 0.000 0.833 236 N N 1.296 119.967 118.700 -0.049 0.000 2.073 236 N HA -0.071 4.669 4.740 0.000 0.000 0.276 236 N C 0.841 176.318 175.510 -0.055 0.000 1.253 236 N CA 0.957 53.965 53.050 -0.071 0.000 0.815 236 N CB 0.445 38.879 38.487 -0.088 0.000 1.051 236 N HN -0.033 nan 8.380 nan 0.000 0.477 237 V N -0.274 119.602 119.914 -0.063 0.000 3.432 237 V HA 0.456 4.576 4.120 0.000 0.000 0.290 237 V C 0.949 177.017 176.094 -0.043 0.000 1.591 237 V CA 0.081 62.348 62.300 -0.055 0.000 1.069 237 V CB -0.450 31.327 31.823 -0.076 0.000 0.892 237 V HN 0.660 nan 8.190 nan 0.000 0.436 238 G N 1.024 109.803 108.800 -0.036 0.000 2.168 238 G HA2 0.348 4.308 3.960 0.000 0.000 0.240 238 G HA3 0.348 4.308 3.960 0.000 0.000 0.240 238 G C 0.398 175.364 174.900 0.109 0.000 1.080 238 G CA 0.676 45.816 45.100 0.067 0.000 0.877 238 G HN 1.295 nan 8.290 nan 0.000 0.446 239 G N 0.689 109.560 108.800 0.119 0.000 2.605 239 G HA2 0.529 4.489 3.960 0.000 0.000 0.304 239 G HA3 0.529 4.489 3.960 0.000 0.000 0.304 239 G C -1.360 173.642 174.900 0.170 0.000 1.333 239 G CA -0.552 44.612 45.100 0.105 0.000 0.973 239 G HN 0.611 nan 8.290 nan 0.000 0.507 240 F N 3.490 123.430 119.950 -0.017 0.000 2.612 240 F HA 0.724 5.251 4.527 0.000 0.000 0.332 240 F C 0.295 176.076 175.800 -0.032 0.000 1.167 240 F CA -1.231 56.739 58.000 -0.051 0.000 0.970 240 F CB 1.610 40.570 39.000 -0.067 0.000 1.234 240 F HN 0.601 nan 8.300 nan 0.000 0.453 241 G N 3.264 111.992 108.800 -0.120 0.000 3.310 241 G HA2 0.544 4.504 3.960 0.000 0.000 0.176 241 G HA3 0.544 4.504 3.960 0.000 0.000 0.176 241 G C -1.260 173.392 174.900 -0.413 0.000 1.307 241 G CA -0.490 44.452 45.100 -0.263 0.000 0.935 241 G HN 0.715 nan 8.290 nan 0.000 0.628 242 Q N -0.792 118.883 119.800 -0.209 0.000 3.349 242 Q HA 0.208 4.548 4.340 0.000 0.000 0.159 242 Q C -2.753 173.180 176.000 -0.112 0.000 0.979 242 Q CA -0.409 55.292 55.803 -0.170 0.000 1.248 242 Q CB 0.820 29.391 28.738 -0.279 0.000 1.740 242 Q HN 0.549 nan 8.270 nan 0.000 0.602 243 D N 2.189 122.549 120.400 -0.066 0.000 2.787 243 D HA 0.440 5.080 4.640 0.000 0.000 0.246 243 D C -1.319 174.967 176.300 -0.024 0.000 1.150 243 D CA -0.127 53.842 54.000 -0.052 0.000 0.864 243 D CB 1.406 42.182 40.800 -0.041 0.000 1.481 243 D HN 0.384 nan 8.370 nan 0.000 0.509 244 D N 1.363 121.752 120.400 -0.019 0.000 2.326 244 D HA 0.569 5.209 4.640 0.000 0.000 0.248 244 D C 0.025 176.355 176.300 0.050 0.000 1.001 244 D CA -0.421 53.615 54.000 0.060 0.000 0.961 244 D CB 2.104 42.894 40.800 -0.017 0.000 1.183 244 D HN 0.331 nan 8.370 nan 0.000 0.502 245 T N -1.305 113.303 114.554 0.090 0.000 2.646 245 T HA 0.442 4.792 4.350 0.000 0.000 0.297 245 T C -2.143 172.562 174.700 0.008 0.000 1.363 245 T CA -0.474 61.638 62.100 0.020 0.000 1.056 245 T CB 1.189 70.046 68.868 -0.018 0.000 1.779 245 T HN 0.598 nan 8.240 nan 0.000 0.459 246 E N 1.075 121.256 120.200 -0.031 0.000 2.472 246 E HA 0.437 4.787 4.350 0.000 0.000 0.290 246 E C -1.959 174.602 176.600 -0.064 0.000 1.059 246 E CA -0.664 55.710 56.400 -0.044 0.000 0.861 246 E CB 0.540 30.232 29.700 -0.013 0.000 1.213 246 E HN 0.803 nan 8.360 nan 0.000 0.425 247 I N 1.471 121.985 120.570 -0.094 0.000 2.785 247 I HA 0.588 4.758 4.170 0.000 0.000 0.302 247 I C -1.221 174.856 176.117 -0.067 0.000 1.069 247 I CA -1.079 60.149 61.300 -0.120 0.000 1.045 247 I CB 2.021 39.889 38.000 -0.220 0.000 1.236 247 I HN 0.462 nan 8.210 nan 0.000 0.429 248 V N 6.463 126.354 119.914 -0.039 0.000 2.513 248 V HA 0.444 4.564 4.120 0.000 0.000 0.299 248 V C -0.574 175.561 176.094 0.069 0.000 1.035 248 V CA -0.657 61.670 62.300 0.046 0.000 0.889 248 V CB 1.486 33.344 31.823 0.057 0.000 0.988 248 V HN 0.417 nan 8.190 nan 0.000 0.440 249 L N 4.003 125.322 121.223 0.161 0.000 2.322 249 L HA 0.670 5.010 4.340 0.000 0.000 0.279 249 L C -0.057 177.014 176.870 0.335 0.000 1.036 249 L CA -0.262 54.682 54.840 0.174 0.000 0.807 249 L CB 0.923 43.018 42.059 0.060 0.000 1.226 249 L HN 0.455 nan 8.230 nan 0.000 0.433 250 Q N 1.448 121.436 119.800 0.313 0.000 2.310 250 Q HA 0.221 4.561 4.340 0.000 0.000 0.270 250 Q C -1.360 174.872 176.000 0.387 0.000 1.025 250 Q CA -0.677 55.327 55.803 0.334 0.000 0.772 250 Q CB 2.458 31.285 28.738 0.148 0.000 1.253 250 Q HN 0.607 nan 8.270 nan 0.000 0.450 251 D N 5.006 125.567 120.400 0.267 0.000 2.349 251 D HA 0.042 4.682 4.640 0.000 0.000 0.266 251 D C -1.368 174.948 176.300 0.027 0.000 1.293 251 D CA -1.520 52.540 54.000 0.099 0.000 0.926 251 D CB 1.092 41.642 40.800 -0.416 0.000 1.090 251 D HN 0.179 nan 8.370 nan 0.000 0.502 252 P HA -0.200 nan 4.420 nan 0.000 0.215 252 P C 0.844 178.087 177.300 -0.094 0.000 1.157 252 P CA 1.046 64.138 63.100 -0.013 0.000 0.874 252 P CB 0.204 31.898 31.700 -0.010 0.000 0.790 253 N N -0.993 117.624 118.700 -0.138 0.000 2.635 253 N HA -0.113 4.627 4.740 0.000 0.000 0.191 253 N C 1.789 177.145 175.510 -0.256 0.000 1.155 253 N CA 0.386 53.258 53.050 -0.297 0.000 0.927 253 N CB -0.393 37.941 38.487 -0.255 0.000 0.976 253 N HN 0.083 nan 8.380 nan 0.000 0.448 254 R N -0.765 119.671 120.500 -0.106 0.000 2.307 254 R HA 0.163 4.503 4.340 0.000 0.000 0.200 254 R C 0.837 177.148 176.300 0.019 0.000 0.893 254 R CA 0.349 56.437 56.100 -0.020 0.000 1.042 254 R CB 0.459 30.699 30.300 -0.100 0.000 1.059 254 R HN 0.092 nan 8.270 nan 0.000 0.530 255 V N 1.245 121.154 119.914 -0.009 0.000 2.685 255 V HA -0.077 4.043 4.120 0.000 0.000 0.244 255 V C 2.316 178.429 176.094 0.032 0.000 1.054 255 V CA 1.217 63.529 62.300 0.020 0.000 1.076 255 V CB -0.170 31.660 31.823 0.011 0.000 0.725 255 V HN 0.268 nan 8.190 nan 0.000 0.467 256 K N -0.058 120.319 120.400 -0.038 0.000 1.977 256 K HA -0.272 4.048 4.320 0.000 0.000 0.218 256 K C 2.087 178.761 176.600 0.122 0.000 1.051 256 K CA 2.513 58.764 56.287 -0.060 0.000 0.953 256 K CB -0.547 31.782 32.500 -0.286 0.000 0.727 256 K HN 0.490 nan 8.250 nan 0.000 0.445 257 W N 1.153 122.473 121.300 0.033 0.000 2.290 257 W HA -0.341 4.319 4.660 0.000 0.000 0.318 257 W C 2.565 179.137 176.519 0.088 0.000 1.248 257 W CA 0.993 58.370 57.345 0.054 0.000 1.263 257 W CB -0.377 29.100 29.460 0.028 0.000 1.147 257 W HN 0.445 nan 8.180 nan 0.000 0.494 258 M N -0.498 119.284 119.600 0.304 0.000 2.213 258 M HA -0.123 4.357 4.480 0.000 0.000 0.263 258 M C 1.486 177.920 176.300 0.224 0.000 1.062 258 M CA 1.852 57.264 55.300 0.187 0.000 1.105 258 M CB -1.155 31.499 32.600 0.089 0.000 1.385 258 M HN 0.046 nan 8.290 nan 0.000 0.417 259 I N 0.642 121.328 120.570 0.194 0.000 2.277 259 I HA -0.095 4.075 4.170 0.000 0.000 0.243 259 I C 2.637 178.867 176.117 0.187 0.000 1.094 259 I CA 0.973 62.367 61.300 0.156 0.000 1.393 259 I CB -0.713 37.346 38.000 0.099 0.000 1.078 259 I HN 0.499 nan 8.210 nan 0.000 0.417 260 A N 0.382 123.349 122.820 0.246 0.000 2.024 260 A HA -0.273 4.047 4.320 0.000 0.000 0.220 260 A C 2.150 179.853 177.584 0.198 0.000 1.164 260 A CA 1.534 53.722 52.037 0.251 0.000 0.643 260 A CB -0.874 18.400 19.000 0.456 0.000 0.806 260 A HN 0.481 nan 8.150 nan 0.000 0.451 261 F N 0.108 120.120 119.950 0.104 0.000 2.234 261 F HA 0.034 4.561 4.527 0.000 0.000 0.296 261 F C 1.858 177.678 175.800 0.033 0.000 1.089 261 F CA 0.813 58.840 58.000 0.045 0.000 1.343 261 F CB -0.107 38.912 39.000 0.031 0.000 1.040 261 F HN 0.163 nan 8.300 nan 0.000 0.498 262 I N -0.440 120.273 120.570 0.238 0.000 2.052 262 I HA -0.431 3.740 4.170 0.000 0.000 0.235 262 I C 2.427 178.554 176.117 0.016 0.000 1.046 262 I CA 1.655 63.039 61.300 0.141 0.000 1.308 262 I CB -1.070 36.999 38.000 0.115 0.000 1.031 262 I HN 0.129 nan 8.210 nan 0.000 0.395 263 C N 0.916 120.227 119.300 0.017 0.000 2.396 263 C HA -0.189 4.271 4.460 0.000 0.000 0.288 263 C C 2.675 177.624 174.990 -0.069 0.000 1.253 263 C CA 0.681 59.691 59.018 -0.013 0.000 1.834 263 C CB -1.503 26.241 27.740 0.007 0.000 2.035 263 C HN 0.459 nan 8.230 nan 0.000 0.514 264 L N -0.436 120.694 121.223 -0.155 0.000 2.068 264 L HA -0.057 4.283 4.340 0.000 0.000 0.204 264 L C 2.652 179.402 176.870 -0.199 0.000 1.076 264 L CA 1.129 55.829 54.840 -0.234 0.000 0.753 264 L CB -1.029 40.754 42.059 -0.459 0.000 0.910 264 L HN 0.191 nan 8.230 nan 0.000 0.439 265 V N -0.116 119.677 119.914 -0.203 0.000 2.233 265 V HA -0.355 3.765 4.120 0.000 0.000 0.247 265 V C 2.548 178.614 176.094 -0.047 0.000 1.050 265 V CA 1.967 64.213 62.300 -0.090 0.000 1.010 265 V CB -0.479 31.349 31.823 0.008 0.000 0.637 265 V HN 0.338 nan 8.190 nan 0.000 0.444 266 M N -0.816 118.768 119.600 -0.027 0.000 2.146 266 M HA -0.275 4.205 4.480 0.000 0.000 0.251 266 M C 1.712 177.999 176.300 -0.022 0.000 1.083 266 M CA 2.232 57.525 55.300 -0.012 0.000 1.076 266 M CB -0.590 32.008 32.600 -0.005 0.000 1.332 266 M HN 0.234 nan 8.290 nan 0.000 0.400 267 L N -1.658 119.542 121.223 -0.039 0.000 2.145 267 L HA 0.140 4.480 4.340 0.000 0.000 0.201 267 L C 2.406 179.253 176.870 -0.039 0.000 1.075 267 L CA 1.685 56.503 54.840 -0.037 0.000 0.773 267 L CB -1.668 40.364 42.059 -0.045 0.000 0.936 267 L HN 0.299 nan 8.230 nan 0.000 0.451 268 A N 0.439 123.226 122.820 -0.055 0.000 1.837 268 A HA -0.297 4.023 4.320 0.000 0.000 0.216 268 A C 1.984 179.551 177.584 -0.028 0.000 1.210 268 A CA 2.044 54.052 52.037 -0.049 0.000 0.632 268 A CB -1.034 17.926 19.000 -0.067 0.000 0.843 268 A HN 0.555 nan 8.150 nan 0.000 0.448 269 Q N -0.140 119.648 119.800 -0.021 0.000 2.585 269 Q HA -0.028 4.312 4.340 0.000 0.000 0.219 269 Q C 1.303 177.298 176.000 -0.008 0.000 0.984 269 Q CA 1.464 57.262 55.803 -0.009 0.000 0.915 269 Q CB -0.754 27.984 28.738 0.000 0.000 0.967 269 Q HN 0.623 nan 8.270 nan 0.000 0.530 270 L N -0.988 120.228 121.223 -0.013 0.000 2.187 270 L HA 0.238 4.578 4.340 0.000 0.000 0.197 270 L C 1.810 178.673 176.870 -0.011 0.000 1.090 270 L CA 1.168 56.002 54.840 -0.011 0.000 0.781 270 L CB -0.399 41.653 42.059 -0.012 0.000 0.956 270 L HN 0.141 nan 8.230 nan 0.000 0.463 271 M N -0.311 119.280 119.600 -0.015 0.000 2.260 271 M HA -0.189 4.291 4.480 0.000 0.000 0.261 271 M C 2.054 178.347 176.300 -0.012 0.000 1.066 271 M CA 1.648 56.939 55.300 -0.014 0.000 1.082 271 M CB -0.621 31.968 32.600 -0.018 0.000 1.388 271 M HN 0.255 nan 8.290 nan 0.000 0.419 272 L N -0.403 120.813 121.223 -0.012 0.000 2.275 272 L HA -0.129 4.211 4.340 0.000 0.000 0.215 272 L C 2.020 178.886 176.870 -0.006 0.000 1.119 272 L CA 0.847 55.681 54.840 -0.009 0.000 0.790 272 L CB -0.332 41.722 42.059 -0.008 0.000 0.919 272 L HN 0.441 nan 8.230 nan 0.000 0.443 273 I N -4.710 115.857 120.570 -0.006 0.000 3.526 273 I HA -0.080 4.090 4.170 0.000 0.000 0.294 273 I C 2.109 178.223 176.117 -0.005 0.000 1.229 273 I CA 0.301 61.599 61.300 -0.004 0.000 1.408 273 I CB -0.076 37.922 38.000 -0.003 0.000 1.127 273 I HN -0.010 nan 8.210 nan 0.000 0.439 274 L N 1.567 122.787 121.223 -0.006 0.000 1.978 274 L HA -0.218 4.122 4.340 0.000 0.000 0.218 274 L C 2.565 179.432 176.870 -0.006 0.000 1.075 274 L CA 1.927 56.764 54.840 -0.006 0.000 0.767 274 L CB -0.812 41.242 42.059 -0.008 0.000 0.890 274 L HN 0.367 nan 8.230 nan 0.000 0.434 275 K N 0.134 120.530 120.400 -0.006 0.000 2.174 275 K HA -0.102 4.218 4.320 0.000 0.000 0.186 275 K C 0.964 177.561 176.600 -0.005 0.000 1.082 275 K CA 0.169 56.453 56.287 -0.006 0.000 1.067 275 K CB 0.138 32.634 32.500 -0.006 0.000 1.449 275 K HN -0.077 nan 8.250 nan 0.000 0.474 276 K N 0.562 120.959 120.400 -0.004 0.000 2.396 276 K HA -0.321 3.999 4.320 0.000 0.000 0.113 276 K C 1.195 177.793 176.600 -0.003 0.000 1.338 276 K CA 1.860 58.145 56.287 -0.003 0.000 0.695 276 K CB -1.509 30.989 32.500 -0.003 0.000 0.482 276 K HN 0.637 nan 8.250 nan 0.000 1.033 277 K N 1.550 121.949 120.400 -0.002 0.000 2.189 277 K HA -0.231 4.090 4.320 0.000 0.000 0.207 277 K C 1.358 177.957 176.600 -0.002 0.000 1.046 277 K CA 1.892 58.178 56.287 -0.002 0.000 0.928 277 K CB -0.088 32.411 32.500 -0.002 0.000 0.720 277 K HN 0.380 nan 8.250 nan 0.000 0.458 278 Q N 0.363 120.161 119.800 -0.003 0.000 2.491 278 Q HA 0.027 4.367 4.340 0.000 0.000 0.214 278 Q C -0.103 175.895 176.000 -0.003 0.000 0.970 278 Q CA 0.315 56.117 55.803 -0.003 0.000 0.960 278 Q CB 0.201 28.937 28.738 -0.003 0.000 0.996 278 Q HN 0.134 nan 8.270 nan 0.000 0.524 279 V N 1.482 121.394 119.914 -0.003 0.000 4.877 279 V HA 0.020 4.140 4.120 0.000 0.000 0.465 279 V C 0.124 176.216 176.094 -0.003 0.000 1.436 279 V CA -0.169 62.129 62.300 -0.003 0.000 2.375 279 V CB 0.882 32.702 31.823 -0.004 0.000 0.492 279 V HN 0.239 nan 8.190 nan 0.000 0.500 280 E N 1.558 121.757 120.200 -0.002 0.000 2.759 280 E HA 0.117 4.467 4.350 0.000 0.000 0.220 280 E C 0.793 177.392 176.600 -0.002 0.000 0.974 280 E CA -0.316 56.083 56.400 -0.002 0.000 1.148 280 E CB 0.490 30.189 29.700 -0.002 0.000 1.059 280 E HN 0.418 nan 8.360 nan 0.000 0.493 281 K N 1.395 121.793 120.400 -0.002 0.000 2.633 281 K HA -0.007 4.313 4.320 0.000 0.000 0.193 281 K C 1.901 178.500 176.600 -0.002 0.000 1.033 281 K CA 0.935 57.221 56.287 -0.002 0.000 0.980 281 K CB -0.886 31.613 32.500 -0.002 0.000 0.800 281 K HN 0.262 nan 8.250 nan 0.000 0.493 282 V N -1.533 118.380 119.914 -0.002 0.000 2.256 282 V HA -0.112 4.008 4.120 0.000 0.000 0.240 282 V C 2.203 178.296 176.094 -0.002 0.000 1.036 282 V CA 0.791 63.090 62.300 -0.002 0.000 1.008 282 V CB -0.545 31.277 31.823 -0.002 0.000 0.648 282 V HN 0.088 nan 8.190 nan 0.000 0.453 283 Q N 0.733 120.532 119.800 -0.002 0.000 2.245 283 Q HA 0.183 4.523 4.340 0.000 0.000 0.201 283 Q C 1.947 177.946 176.000 -0.001 0.000 0.955 283 Q CA 1.382 57.184 55.803 -0.002 0.000 0.870 283 Q CB -0.225 28.512 28.738 -0.002 0.000 0.945 283 Q HN 0.779 nan 8.270 nan 0.000 0.461 284 A N -0.161 122.658 122.820 -0.001 0.000 2.543 284 A HA 0.363 4.683 4.320 0.000 0.000 0.258 284 A C 1.194 178.777 177.584 -0.001 0.000 1.391 284 A CA 0.757 52.794 52.037 -0.001 0.000 1.066 284 A CB -0.269 18.730 19.000 -0.001 0.000 0.972 284 A HN 0.244 nan 8.150 nan 0.000 0.560 285 A N -0.417 122.402 122.820 -0.001 0.000 2.377 285 A HA 0.427 4.747 4.320 0.000 0.000 0.209 285 A C 0.563 178.146 177.584 -0.001 0.000 1.359 285 A CA 0.504 52.541 52.037 -0.001 0.000 1.026 285 A CB 0.449 19.448 19.000 -0.001 0.000 1.224 285 A HN 0.543 nan 8.150 nan 0.000 0.528 286 E N 0.000 120.199 120.200 -0.001 0.000 2.725 286 E HA 0.000 4.350 4.350 0.000 0.000 0.291 286 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 286 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 286 E HN 0.000 nan 8.360 nan 0.000 0.440