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 1ekk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDAQSAAKCL TAVRRHSPLV HSITNNVVTN FTANGLLALG ASPVMAYAKE DATA SEQUENCE EVADMAKIAG ALVLNIGTLS KESVEAMIIA GKSANEHGVP VILDPVGAGA DATA SEQUENCE TPFRTESARD IIREVRLAAI RGNAAEIAHT VGVTDWLIKG VDAGEGGGDI DATA SEQUENCE IRLAQQAAQK LNTVIAITGE VDVIADTSHV YTLHNGHKLL TKVTGAGXLL DATA SEQUENCE TSVVGAFCAV EENPLFAAIA AISSYGVAAQ LAAQQTADKG PGSFQIELLN DATA SEQUENCE KLSTVTEQDV QEWATIERV 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 0.000 176.207 176.300 -0.154 0.000 1.140 1 M CA 0.000 55.026 55.300 -0.457 0.000 0.988 1 M CB 0.000 32.123 32.600 -0.795 0.000 1.302 2 D N 2.225 122.552 120.400 -0.121 0.000 2.781 2 D HA 0.666 5.306 4.640 0.000 0.000 0.295 2 D C 0.539 176.823 176.300 -0.026 0.000 1.143 2 D CA 0.050 54.031 54.000 -0.032 0.000 1.076 2 D CB 0.611 41.404 40.800 -0.012 0.000 1.444 2 D HN 0.642 nan 8.370 nan 0.000 0.567 3 A N -0.496 122.331 122.820 0.011 0.000 1.948 3 A HA -0.276 4.044 4.320 0.000 0.000 0.220 3 A C 2.059 179.657 177.584 0.023 0.000 1.177 3 A CA 2.511 54.566 52.037 0.029 0.000 0.636 3 A CB -1.064 17.965 19.000 0.048 0.000 0.815 3 A HN 0.670 nan 8.150 nan 0.000 0.449 4 Q N -0.363 119.443 119.800 0.009 0.000 2.084 4 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 4 Q C 2.185 178.186 176.000 0.001 0.000 0.978 4 Q CA 1.945 57.753 55.803 0.009 0.000 0.844 4 Q CB -0.141 28.598 28.738 0.001 0.000 0.898 4 Q HN 0.613 nan 8.270 nan 0.000 0.426 5 S N 0.287 115.969 115.700 -0.029 0.000 2.387 5 S HA -0.059 4.411 4.470 0.000 0.000 0.226 5 S C 1.947 176.543 174.600 -0.007 0.000 1.026 5 S CA 0.772 58.947 58.200 -0.042 0.000 0.972 5 S CB -0.237 62.889 63.200 -0.124 0.000 0.814 5 S HN 0.561 nan 8.310 nan 0.000 0.477 6 A N 1.786 124.604 122.820 -0.005 0.000 1.902 6 A HA 0.080 4.400 4.320 0.000 0.000 0.217 6 A C 2.357 180.006 177.584 0.109 0.000 1.181 6 A CA 1.694 53.759 52.037 0.047 0.000 0.623 6 A CB -1.087 17.923 19.000 0.017 0.000 0.818 6 A HN 0.511 nan 8.150 nan 0.000 0.443 7 A N -0.230 122.637 122.820 0.079 0.000 1.933 7 A HA -0.163 4.157 4.320 0.000 0.000 0.218 7 A C 2.080 179.712 177.584 0.079 0.000 1.175 7 A CA 1.819 53.909 52.037 0.087 0.000 0.628 7 A CB -0.391 18.649 19.000 0.067 0.000 0.814 7 A HN 0.563 nan 8.150 nan 0.000 0.444 8 K N -1.053 119.382 120.400 0.058 0.000 2.217 8 K HA -0.049 4.271 4.320 0.000 0.000 0.202 8 K C 1.867 178.492 176.600 0.043 0.000 1.051 8 K CA 1.032 57.344 56.287 0.042 0.000 0.952 8 K CB -0.348 32.168 32.500 0.028 0.000 0.736 8 K HN 0.541 nan 8.250 nan 0.000 0.453 9 C N 0.678 120.026 119.300 0.080 0.000 2.440 9 C HA -0.039 4.421 4.460 0.000 0.000 0.278 9 C C 2.451 177.398 174.990 -0.072 0.000 1.295 9 C CA 0.137 59.193 59.018 0.064 0.000 1.738 9 C CB -0.617 27.270 27.740 0.246 0.000 1.987 9 C HN 0.457 nan 8.230 nan 0.000 0.492 10 L N 1.178 122.447 121.223 0.077 0.000 2.017 10 L HA -0.125 4.215 4.340 0.000 0.000 0.208 10 L C 2.428 179.254 176.870 -0.074 0.000 1.073 10 L CA 2.259 57.101 54.840 0.003 0.000 0.745 10 L CB -1.210 40.956 42.059 0.179 0.000 0.894 10 L HN 0.240 nan 8.230 nan 0.000 0.432 11 T N -0.068 114.476 114.554 -0.015 0.000 2.833 11 T HA -0.101 4.249 4.350 0.000 0.000 0.269 11 T C 1.892 176.581 174.700 -0.018 0.000 1.054 11 T CA 1.127 63.219 62.100 -0.013 0.000 1.135 11 T CB -0.455 68.418 68.868 0.008 0.000 0.869 11 T HN 0.548 nan 8.240 nan 0.000 0.466 12 A N 0.971 123.774 122.820 -0.028 0.000 1.898 12 A HA -0.016 4.304 4.320 0.000 0.000 0.216 12 A C 2.561 180.168 177.584 0.039 0.000 1.181 12 A CA 1.143 53.202 52.037 0.036 0.000 0.620 12 A CB -0.944 18.038 19.000 -0.030 0.000 0.819 12 A HN 0.349 nan 8.150 nan 0.000 0.442 13 V N 0.123 119.927 119.914 -0.184 0.000 2.332 13 V HA -0.282 3.838 4.120 0.000 0.000 0.248 13 V C 2.622 178.664 176.094 -0.087 0.000 1.055 13 V CA 2.331 64.495 62.300 -0.228 0.000 1.038 13 V CB -0.817 30.689 31.823 -0.529 0.000 0.651 13 V HN 0.532 nan 8.190 nan 0.000 0.450 14 R N -0.528 119.927 120.500 -0.076 0.000 2.148 14 R HA -0.106 4.234 4.340 0.000 0.000 0.227 14 R C 2.476 178.755 176.300 -0.035 0.000 1.103 14 R CA 1.216 57.290 56.100 -0.044 0.000 0.983 14 R CB -0.291 29.987 30.300 -0.037 0.000 0.874 14 R HN 0.445 nan 8.270 nan 0.000 0.451 15 R N -0.073 120.412 120.500 -0.025 0.000 2.090 15 R HA -0.095 4.245 4.340 0.000 0.000 0.228 15 R C 1.171 177.360 176.300 -0.186 0.000 1.110 15 R CA 1.476 57.514 56.100 -0.103 0.000 0.973 15 R CB 0.061 30.286 30.300 -0.125 0.000 0.869 15 R HN 0.312 nan 8.270 nan 0.000 0.440 16 H N -1.003 118.029 119.070 -0.064 0.000 2.547 16 H HA 0.215 4.771 4.556 0.000 0.000 0.272 16 H C 0.335 175.632 175.328 -0.053 0.000 0.971 16 H CA 0.833 56.848 56.048 -0.054 0.000 1.245 16 H CB 0.600 30.327 29.762 -0.058 0.000 1.440 16 H HN 0.103 nan 8.280 nan 0.000 0.540 17 S N 1.478 117.206 115.700 0.046 0.000 3.405 17 S HA -0.104 4.366 4.470 0.000 0.000 0.373 17 S C -2.381 172.228 174.600 0.014 0.000 0.939 17 S CA -0.266 57.938 58.200 0.007 0.000 1.295 17 S CB -0.780 62.414 63.200 -0.010 0.000 0.919 17 S HN 0.352 nan 8.310 nan 0.000 0.535 18 P HA 0.175 nan 4.420 nan 0.000 0.269 18 P C -0.052 177.250 177.300 0.003 0.000 1.209 18 P CA -0.570 62.534 63.100 0.006 0.000 0.776 18 P CB 0.574 32.264 31.700 -0.016 0.000 0.876 19 L N 4.379 125.605 121.223 0.006 0.000 2.313 19 L HA 0.212 4.552 4.340 0.000 0.000 0.282 19 L C -0.611 176.273 176.870 0.023 0.000 1.092 19 L CA -0.173 54.670 54.840 0.006 0.000 0.831 19 L CB 0.514 42.571 42.059 -0.004 0.000 1.159 19 L HN 0.076 nan 8.230 nan 0.000 0.442 20 V N 5.815 125.748 119.914 0.031 0.000 2.334 20 V HA 0.243 4.363 4.120 0.000 0.000 0.281 20 V C -0.123 176.032 176.094 0.102 0.000 1.016 20 V CA -0.620 61.712 62.300 0.054 0.000 0.832 20 V CB 0.923 32.768 31.823 0.037 0.000 0.999 20 V HN 0.774 nan 8.190 nan 0.000 0.439 21 H N 3.764 122.830 119.070 -0.006 0.000 2.723 21 H HA 0.451 5.007 4.556 -0.000 0.000 0.294 21 H C -0.344 174.994 175.328 0.017 0.000 1.079 21 H CA -0.363 55.682 56.048 -0.005 0.000 1.411 21 H CB 0.793 30.549 29.762 -0.012 0.000 1.439 21 H HN 0.645 nan 8.280 nan 0.000 0.474 22 S N 6.001 121.835 115.700 0.223 0.000 2.472 22 S HA 0.377 4.847 4.470 0.000 0.000 0.303 22 S C -0.133 174.571 174.600 0.173 0.000 1.099 22 S CA -0.774 57.484 58.200 0.097 0.000 1.077 22 S CB 1.126 64.392 63.200 0.110 0.000 1.031 22 S HN 0.584 nan 8.310 nan 0.000 0.487 23 I N 2.742 123.356 120.570 0.074 0.000 2.502 23 I HA 0.308 4.478 4.170 0.000 0.000 0.276 23 I C 0.202 176.348 176.117 0.048 0.000 1.057 23 I CA -0.035 61.368 61.300 0.171 0.000 1.163 23 I CB 1.251 39.284 38.000 0.055 0.000 1.288 23 I HN 0.510 nan 8.210 nan 0.000 0.479 24 T N 3.286 117.873 114.554 0.055 0.000 2.724 24 T HA 0.419 4.769 4.350 0.000 0.000 0.274 24 T C -0.460 174.185 174.700 -0.093 0.000 0.984 24 T CA -0.631 61.461 62.100 -0.013 0.000 1.024 24 T CB 1.453 70.346 68.868 0.041 0.000 1.320 24 T HN 0.655 nan 8.240 nan 0.000 0.555 25 N N 1.065 119.734 118.700 -0.050 0.000 2.467 25 N HA 0.193 4.933 4.740 0.000 0.000 0.262 25 N C 0.537 176.027 175.510 -0.033 0.000 1.234 25 N CA -0.412 52.602 53.050 -0.059 0.000 0.952 25 N CB 0.286 38.757 38.487 -0.028 0.000 1.158 25 N HN 0.606 nan 8.380 nan 0.000 0.463 26 N N 0.433 119.111 118.700 -0.038 0.000 2.383 26 N HA -0.037 4.703 4.740 0.000 0.000 0.192 26 N C 0.094 175.617 175.510 0.022 0.000 1.141 26 N CA 0.097 53.147 53.050 -0.001 0.000 0.851 26 N CB -0.111 38.370 38.487 -0.010 0.000 0.976 26 N HN 0.393 nan 8.380 nan 0.000 0.465 27 V N -0.092 119.835 119.914 0.020 0.000 2.992 27 V HA -0.000 4.120 4.120 0.000 0.000 0.250 27 V C 1.781 177.905 176.094 0.050 0.000 1.090 27 V CA 1.132 63.447 62.300 0.025 0.000 1.101 27 V CB 0.123 31.954 31.823 0.013 0.000 0.743 27 V HN 0.443 nan 8.190 nan 0.000 0.468 28 V N -2.748 117.211 119.914 0.075 0.000 3.346 28 V HA 0.122 4.242 4.120 0.000 0.000 0.309 28 V C 2.009 178.197 176.094 0.157 0.000 1.457 28 V CA 0.819 63.200 62.300 0.136 0.000 1.069 28 V CB -0.508 31.404 31.823 0.148 0.000 0.944 28 V HN 0.504 nan 8.190 nan 0.000 0.449 29 T N -1.257 113.370 114.554 0.121 0.000 2.607 29 T HA -0.327 4.023 4.350 0.000 0.000 0.267 29 T C 1.894 176.667 174.700 0.121 0.000 1.049 29 T CA 2.371 64.546 62.100 0.126 0.000 1.162 29 T CB -0.954 67.997 68.868 0.138 0.000 0.863 29 T HN 0.560 nan 8.240 nan 0.000 0.424 30 N N 0.315 119.090 118.700 0.125 0.000 2.084 30 N HA -0.135 4.605 4.740 0.000 0.000 0.190 30 N C 1.825 177.426 175.510 0.152 0.000 1.030 30 N CA 1.456 54.576 53.050 0.118 0.000 0.849 30 N CB -0.383 38.170 38.487 0.110 0.000 1.012 30 N HN 0.407 nan 8.380 nan 0.000 0.423 31 F N 2.157 122.126 119.950 0.032 0.000 2.102 31 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 31 F C 2.730 178.553 175.800 0.038 0.000 1.105 31 F CA 2.203 60.221 58.000 0.031 0.000 1.239 31 F CB -1.039 37.982 39.000 0.035 0.000 0.991 31 F HN 0.140 nan 8.300 nan 0.000 0.474 32 T N -1.565 112.986 114.554 -0.004 0.000 2.867 32 T HA -0.045 4.305 4.350 0.000 0.000 0.268 32 T C 2.123 176.767 174.700 -0.093 0.000 1.057 32 T CA 0.971 63.010 62.100 -0.103 0.000 1.136 32 T CB -1.016 67.860 68.868 0.012 0.000 0.874 32 T HN 0.249 nan 8.240 nan 0.000 0.466 33 A N 2.388 125.190 122.820 -0.031 0.000 1.897 33 A HA -0.032 4.288 4.320 0.000 0.000 0.215 33 A C 2.449 180.000 177.584 -0.054 0.000 1.181 33 A CA 1.281 53.305 52.037 -0.022 0.000 0.620 33 A CB -0.711 18.297 19.000 0.012 0.000 0.821 33 A HN 0.474 nan 8.150 nan 0.000 0.443 34 N N 0.208 118.866 118.700 -0.070 0.000 2.244 34 N HA -0.108 4.632 4.740 0.000 0.000 0.183 34 N C 1.816 177.239 175.510 -0.144 0.000 1.016 34 N CA 1.348 54.350 53.050 -0.080 0.000 0.866 34 N CB -0.555 37.908 38.487 -0.040 0.000 0.980 34 N HN 0.486 nan 8.380 nan 0.000 0.430 35 G N 1.075 109.717 108.800 -0.263 0.000 2.402 35 G HA2 -0.131 3.829 3.960 0.000 0.000 0.216 35 G HA3 -0.131 3.829 3.960 0.000 0.000 0.216 35 G C 1.724 176.555 174.900 -0.116 0.000 1.162 35 G CA 0.228 45.172 45.100 -0.260 0.000 0.777 35 G HN 0.214 nan 8.290 nan 0.000 0.539 36 L N -0.147 121.023 121.223 -0.089 0.000 2.093 36 L HA 0.063 4.403 4.340 0.000 0.000 0.208 36 L C 2.868 179.719 176.870 -0.031 0.000 1.085 36 L CA 0.389 55.206 54.840 -0.037 0.000 0.755 36 L CB -0.305 41.739 42.059 -0.025 0.000 0.904 36 L HN 0.174 nan 8.230 nan 0.000 0.435 37 L N -0.513 120.686 121.223 -0.040 0.000 2.046 37 L HA -0.197 4.143 4.340 0.000 0.000 0.208 37 L C 2.860 179.711 176.870 -0.031 0.000 1.077 37 L CA 1.160 55.981 54.840 -0.031 0.000 0.747 37 L CB -0.648 41.393 42.059 -0.030 0.000 0.896 37 L HN 0.246 nan 8.230 nan 0.000 0.432 38 A N -0.060 122.735 122.820 -0.042 0.000 1.902 38 A HA -0.228 4.092 4.320 0.000 0.000 0.217 38 A C 2.200 179.770 177.584 -0.024 0.000 1.181 38 A CA 1.640 53.654 52.037 -0.038 0.000 0.623 38 A CB -0.693 18.273 19.000 -0.057 0.000 0.818 38 A HN 0.337 nan 8.150 nan 0.000 0.443 39 L N -1.137 120.078 121.223 -0.012 0.000 2.083 39 L HA 0.090 4.430 4.340 0.000 0.000 0.209 39 L C 1.609 178.479 176.870 0.000 0.000 1.083 39 L CA 2.529 57.378 54.840 0.016 0.000 0.752 39 L CB -0.198 41.893 42.059 0.053 0.000 0.899 39 L HN 0.746 nan 8.230 nan 0.000 0.433 40 G N -2.738 106.054 108.800 -0.012 0.000 2.234 40 G HA2 0.064 4.024 3.960 0.000 0.000 0.153 40 G HA3 0.064 4.024 3.960 0.000 0.000 0.153 40 G C 0.236 175.121 174.900 -0.024 0.000 1.013 40 G CA 0.029 45.116 45.100 -0.021 0.000 0.712 40 G HN 0.765 nan 8.290 nan 0.000 0.491 41 A N -0.120 122.688 122.820 -0.019 0.000 2.326 41 A HA 0.917 5.237 4.320 0.000 0.000 0.303 41 A C 0.350 177.926 177.584 -0.013 0.000 1.164 41 A CA 0.116 52.144 52.037 -0.016 0.000 0.929 41 A CB 1.113 20.107 19.000 -0.010 0.000 1.363 41 A HN 0.948 nan 8.150 nan 0.000 0.498 42 S N 2.140 117.834 115.700 -0.009 0.000 2.640 42 S HA 0.558 5.028 4.470 0.000 0.000 0.320 42 S C -2.820 171.777 174.600 -0.006 0.000 1.097 42 S CA -0.928 57.266 58.200 -0.011 0.000 1.092 42 S CB 1.388 64.581 63.200 -0.013 0.000 0.988 42 S HN 0.592 nan 8.310 nan 0.000 0.470 43 P HA 0.470 nan 4.420 nan 0.000 0.286 43 P C -1.040 176.257 177.300 -0.006 0.000 1.261 43 P CA -0.586 62.516 63.100 0.003 0.000 0.821 43 P CB 1.568 33.269 31.700 0.002 0.000 1.013 44 V N 4.187 124.105 119.914 0.006 0.000 2.711 44 V HA 0.446 4.566 4.120 0.000 0.000 0.304 44 V C -1.228 174.866 176.094 -0.001 0.000 1.097 44 V CA -0.680 61.599 62.300 -0.034 0.000 0.906 44 V CB 1.908 33.676 31.823 -0.090 0.000 1.015 44 V HN 0.369 nan 8.190 nan 0.000 0.427 45 M N 5.924 125.487 119.600 -0.061 0.000 2.205 45 M HA 0.872 5.352 4.480 0.000 0.000 0.344 45 M C -0.257 175.820 176.300 -0.372 0.000 1.085 45 M CA -0.047 55.193 55.300 -0.099 0.000 1.001 45 M CB 1.686 34.244 32.600 -0.071 0.000 1.626 45 M HN 0.869 nan 8.290 nan 0.000 0.442 46 A N 3.302 125.912 122.820 -0.350 0.000 2.437 46 A HA 0.665 4.985 4.320 0.000 0.000 0.293 46 A C -1.189 176.327 177.584 -0.113 0.000 1.038 46 A CA -0.600 51.208 52.037 -0.380 0.000 0.708 46 A CB 0.525 19.353 19.000 -0.286 0.000 1.251 46 A HN 0.925 nan 8.150 nan 0.000 0.409 47 Y N 1.516 121.869 120.300 0.090 0.000 2.467 47 Y HA 0.463 5.013 4.550 0.000 0.000 0.259 47 Y C 1.544 177.476 175.900 0.054 0.000 1.084 47 Y CA -0.004 58.142 58.100 0.076 0.000 1.275 47 Y CB 0.345 38.836 38.460 0.052 0.000 1.208 47 Y HN 0.749 nan 8.280 nan 0.000 0.511 48 A N 2.685 125.595 122.820 0.151 0.000 2.511 48 A HA 0.034 4.354 4.320 0.000 0.000 0.242 48 A C 1.479 179.110 177.584 0.078 0.000 1.069 48 A CA -0.161 51.934 52.037 0.097 0.000 0.763 48 A CB 0.309 19.339 19.000 0.050 0.000 1.001 48 A HN 0.602 nan 8.150 nan 0.000 0.498 49 K N 2.042 122.482 120.400 0.067 0.000 2.209 49 K HA -0.163 4.157 4.320 0.000 0.000 0.204 49 K C 0.729 177.353 176.600 0.039 0.000 1.048 49 K CA 1.628 57.947 56.287 0.054 0.000 0.940 49 K CB -0.020 32.507 32.500 0.045 0.000 0.729 49 K HN 0.756 nan 8.250 nan 0.000 0.451 50 E N 1.709 121.928 120.200 0.031 0.000 2.511 50 E HA -0.144 4.206 4.350 0.000 0.000 0.196 50 E C 0.983 177.588 176.600 0.009 0.000 1.066 50 E CA 1.001 57.412 56.400 0.018 0.000 0.871 50 E CB 0.099 29.807 29.700 0.013 0.000 0.863 50 E HN 0.881 nan 8.360 nan 0.000 0.520 51 E N 0.080 120.286 120.200 0.011 0.000 2.653 51 E HA -0.037 4.313 4.350 0.000 0.000 0.218 51 E C 1.781 178.381 176.600 -0.000 0.000 0.911 51 E CA 0.524 56.919 56.400 -0.009 0.000 1.355 51 E CB -0.346 29.334 29.700 -0.035 0.000 1.314 51 E HN 0.036 nan 8.360 nan 0.000 0.686 52 V N -0.384 119.559 119.914 0.049 0.000 2.490 52 V HA -0.072 4.048 4.120 0.000 0.000 0.250 52 V C 2.426 178.584 176.094 0.107 0.000 1.061 52 V CA 1.695 64.070 62.300 0.125 0.000 1.064 52 V CB -0.749 31.177 31.823 0.171 0.000 0.670 52 V HN 0.344 nan 8.190 nan 0.000 0.461 53 A N 0.596 123.447 122.820 0.051 0.000 1.898 53 A HA -0.167 4.153 4.320 0.000 0.000 0.216 53 A C 1.969 179.541 177.584 -0.020 0.000 1.181 53 A CA 1.813 53.866 52.037 0.027 0.000 0.620 53 A CB -0.715 18.299 19.000 0.024 0.000 0.819 53 A HN 0.570 nan 8.150 nan 0.000 0.442 54 D N -1.029 119.351 120.400 -0.033 0.000 2.149 54 D HA -0.098 4.542 4.640 0.000 0.000 0.201 54 D C 1.797 178.040 176.300 -0.094 0.000 0.972 54 D CA 1.456 55.414 54.000 -0.070 0.000 0.835 54 D CB -0.257 40.509 40.800 -0.057 0.000 0.966 54 D HN 0.400 nan 8.370 nan 0.000 0.476 55 M N 0.970 120.508 119.600 -0.102 0.000 2.200 55 M HA 0.043 4.523 4.480 0.000 0.000 0.265 55 M C 1.904 178.142 176.300 -0.104 0.000 1.066 55 M CA 1.021 56.204 55.300 -0.194 0.000 1.127 55 M CB -0.261 32.079 32.600 -0.433 0.000 1.379 55 M HN -0.039 nan 8.290 nan 0.000 0.420 56 A N 0.756 123.619 122.820 0.070 0.000 1.933 56 A HA -0.213 4.107 4.320 0.000 0.000 0.218 56 A C 2.056 179.643 177.584 0.004 0.000 1.175 56 A CA 2.025 54.167 52.037 0.176 0.000 0.628 56 A CB -0.925 18.174 19.000 0.165 0.000 0.814 56 A HN 0.718 nan 8.150 nan 0.000 0.444 57 K N 0.469 120.795 120.400 -0.124 0.000 2.283 57 K HA -0.034 4.286 4.320 0.000 0.000 0.202 57 K C 1.383 177.886 176.600 -0.161 0.000 1.048 57 K CA 1.629 57.741 56.287 -0.292 0.000 0.948 57 K CB -0.594 31.520 32.500 -0.644 0.000 0.742 57 K HN 0.684 nan 8.250 nan 0.000 0.458 58 I N -2.720 117.791 120.570 -0.098 0.000 3.956 58 I HA 0.343 4.513 4.170 0.000 0.000 0.333 58 I C 0.532 176.630 176.117 -0.030 0.000 1.302 58 I CA -0.904 60.360 61.300 -0.061 0.000 1.122 58 I CB 0.468 38.428 38.000 -0.067 0.000 1.013 58 I HN 0.037 nan 8.210 nan 0.000 0.405 59 A N 1.160 123.975 122.820 -0.009 0.000 2.264 59 A HA 0.679 4.999 4.320 0.000 0.000 0.304 59 A C 1.279 178.876 177.584 0.023 0.000 1.100 59 A CA 0.082 52.131 52.037 0.020 0.000 0.839 59 A CB 0.743 19.790 19.000 0.078 0.000 1.121 59 A HN 0.345 nan 8.150 nan 0.000 0.496 60 G N -0.828 107.985 108.800 0.022 0.000 2.603 60 G HA2 0.471 4.431 3.960 0.000 0.000 0.214 60 G HA3 0.471 4.431 3.960 0.000 0.000 0.214 60 G C 0.406 175.316 174.900 0.018 0.000 1.140 60 G CA 1.126 46.234 45.100 0.014 0.000 0.800 60 G HN 1.665 nan 8.290 nan 0.000 0.533 61 A N -0.808 122.030 122.820 0.030 0.000 2.605 61 A HA 0.658 4.978 4.320 0.000 0.000 0.294 61 A C -1.878 175.724 177.584 0.031 0.000 1.062 61 A CA -0.490 51.562 52.037 0.025 0.000 0.682 61 A CB 1.086 20.099 19.000 0.021 0.000 1.278 61 A HN 0.235 nan 8.150 nan 0.000 0.410 62 L N 2.124 123.347 121.223 0.001 0.000 2.356 62 L HA 0.706 5.046 4.340 0.000 0.000 0.277 62 L C -1.445 175.387 176.870 -0.065 0.000 0.996 62 L CA -0.783 54.024 54.840 -0.054 0.000 0.822 62 L CB 1.673 43.687 42.059 -0.075 0.000 1.256 62 L HN 0.552 nan 8.230 nan 0.000 0.413 63 V N 6.063 125.929 119.914 -0.081 0.000 2.448 63 V HA 0.439 4.559 4.120 0.000 0.000 0.295 63 V C -0.062 175.989 176.094 -0.072 0.000 1.025 63 V CA -0.504 61.763 62.300 -0.056 0.000 0.859 63 V CB 1.855 33.663 31.823 -0.026 0.000 0.988 63 V HN 0.566 nan 8.190 nan 0.000 0.431 64 L N 5.033 126.220 121.223 -0.061 0.000 2.305 64 L HA 0.623 4.963 4.340 0.000 0.000 0.284 64 L C -0.182 176.661 176.870 -0.045 0.000 1.013 64 L CA -0.282 54.524 54.840 -0.058 0.000 0.819 64 L CB 1.477 43.500 42.059 -0.060 0.000 1.227 64 L HN 0.587 nan 8.230 nan 0.000 0.417 65 N N 4.206 122.881 118.700 -0.042 0.000 2.461 65 N HA 0.297 5.037 4.740 0.000 0.000 0.284 65 N C 0.058 175.537 175.510 -0.050 0.000 1.049 65 N CA -0.497 52.531 53.050 -0.038 0.000 0.889 65 N CB 2.134 40.609 38.487 -0.021 0.000 1.365 65 N HN 0.710 nan 8.380 nan 0.000 0.499 66 I N 0.942 121.478 120.570 -0.057 0.000 3.806 66 I HA 0.337 4.507 4.170 0.000 0.000 0.321 66 I C 1.609 177.696 176.117 -0.051 0.000 1.315 66 I CA -0.384 60.875 61.300 -0.069 0.000 1.148 66 I CB -0.192 37.748 38.000 -0.100 0.000 1.028 66 I HN 0.427 nan 8.210 nan 0.000 0.415 67 G N 2.410 111.188 108.800 -0.037 0.000 2.547 67 G HA2 -0.314 3.646 3.960 0.000 0.000 0.221 67 G HA3 -0.314 3.646 3.960 0.000 0.000 0.221 67 G C 1.120 176.010 174.900 -0.017 0.000 1.140 67 G CA 1.677 46.764 45.100 -0.023 0.000 0.760 67 G HN 0.611 nan 8.290 nan 0.000 0.583 68 T N -1.523 113.017 114.554 -0.024 0.000 3.741 68 T HA 0.544 4.894 4.350 0.000 0.000 0.242 68 T C 0.372 175.068 174.700 -0.006 0.000 1.042 68 T CA -0.591 61.502 62.100 -0.011 0.000 1.278 68 T CB -0.238 68.616 68.868 -0.023 0.000 0.994 68 T HN 0.502 nan 8.240 nan 0.000 0.594 69 L N 0.341 121.569 121.223 0.010 0.000 2.482 69 L HA 0.713 5.053 4.340 0.000 0.000 0.273 69 L C -0.029 176.927 176.870 0.144 0.000 1.228 69 L CA -0.402 54.455 54.840 0.028 0.000 0.827 69 L CB 0.404 42.438 42.059 -0.042 0.000 1.099 69 L HN 0.471 nan 8.230 nan 0.000 0.494 70 S N 0.466 116.248 115.700 0.137 0.000 2.627 70 S HA 0.302 4.772 4.470 0.000 0.000 0.283 70 S C 0.374 175.111 174.600 0.228 0.000 1.127 70 S CA -0.583 57.727 58.200 0.184 0.000 0.863 70 S CB 1.837 65.079 63.200 0.069 0.000 1.121 70 S HN 0.869 nan 8.310 nan 0.000 0.479 71 K N 0.913 121.458 120.400 0.241 0.000 2.063 71 K HA -0.174 4.146 4.320 0.000 0.000 0.208 71 K C 1.903 178.569 176.600 0.110 0.000 1.048 71 K CA 2.090 58.507 56.287 0.217 0.000 0.928 71 K CB -0.291 32.290 32.500 0.135 0.000 0.713 71 K HN 0.779 nan 8.250 nan 0.000 0.442 72 E N 0.581 120.826 120.200 0.076 0.000 2.107 72 E HA -0.144 4.206 4.350 0.000 0.000 0.191 72 E C 1.859 178.485 176.600 0.044 0.000 0.982 72 E CA 1.583 58.015 56.400 0.053 0.000 0.809 72 E CB -0.356 29.370 29.700 0.044 0.000 0.756 72 E HN 0.395 nan 8.360 nan 0.000 0.459 73 S N 1.091 116.811 115.700 0.033 0.000 2.406 73 S HA -0.060 4.410 4.470 0.000 0.000 0.228 73 S C 2.241 176.842 174.600 0.002 0.000 1.020 73 S CA 0.928 59.133 58.200 0.008 0.000 0.965 73 S CB -0.585 62.590 63.200 -0.041 0.000 0.798 73 S HN 0.123 nan 8.310 nan 0.000 0.488 74 V N 2.581 122.495 119.914 0.000 0.000 2.358 74 V HA -0.154 3.966 4.120 0.000 0.000 0.246 74 V C 2.733 178.823 176.094 -0.007 0.000 1.047 74 V CA 2.125 64.409 62.300 -0.028 0.000 1.035 74 V CB -0.887 30.901 31.823 -0.058 0.000 0.658 74 V HN 0.564 nan 8.190 nan 0.000 0.452 75 E N 0.589 120.799 120.200 0.016 0.000 2.110 75 E HA -0.206 4.144 4.350 0.000 0.000 0.193 75 E C 2.299 178.914 176.600 0.024 0.000 0.988 75 E CA 1.358 57.771 56.400 0.021 0.000 0.804 75 E CB -0.344 29.375 29.700 0.032 0.000 0.745 75 E HN 0.609 nan 8.360 nan 0.000 0.458 76 A N 1.051 123.891 122.820 0.033 0.000 1.930 76 A HA -0.138 4.182 4.320 0.000 0.000 0.217 76 A C 2.147 179.751 177.584 0.034 0.000 1.175 76 A CA 1.109 53.174 52.037 0.047 0.000 0.627 76 A CB -0.385 18.661 19.000 0.076 0.000 0.815 76 A HN 0.124 nan 8.150 nan 0.000 0.443 77 M N -0.738 118.868 119.600 0.011 0.000 2.159 77 M HA -0.079 4.401 4.480 0.000 0.000 0.263 77 M C 2.003 178.295 176.300 -0.014 0.000 1.063 77 M CA 1.454 56.746 55.300 -0.014 0.000 1.110 77 M CB -0.474 32.106 32.600 -0.033 0.000 1.374 77 M HN 0.386 nan 8.290 nan 0.000 0.411 78 I N 0.097 120.663 120.570 -0.006 0.000 2.252 78 I HA -0.268 3.902 4.170 0.000 0.000 0.245 78 I C 2.233 178.355 176.117 0.010 0.000 1.102 78 I CA 1.205 62.503 61.300 -0.003 0.000 1.385 78 I CB -0.279 37.720 38.000 -0.002 0.000 1.064 78 I HN 0.235 nan 8.210 nan 0.000 0.414 79 I N 0.763 121.344 120.570 0.019 0.000 2.226 79 I HA -0.295 3.875 4.170 0.000 0.000 0.245 79 I C 2.762 178.899 176.117 0.034 0.000 1.100 79 I CA 1.385 62.703 61.300 0.029 0.000 1.374 79 I CB -0.422 37.599 38.000 0.036 0.000 1.057 79 I HN 0.194 nan 8.210 nan 0.000 0.413 80 A N 0.777 123.616 122.820 0.031 0.000 1.898 80 A HA -0.071 4.249 4.320 0.000 0.000 0.216 80 A C 2.441 180.034 177.584 0.015 0.000 1.181 80 A CA 1.671 53.728 52.037 0.032 0.000 0.620 80 A CB -1.350 17.652 19.000 0.004 0.000 0.819 80 A HN 0.441 nan 8.150 nan 0.000 0.442 81 G N -0.181 108.618 108.800 -0.001 0.000 2.418 81 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 81 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 81 G C 1.675 176.586 174.900 0.019 0.000 1.158 81 G CA 1.153 46.252 45.100 -0.001 0.000 0.771 81 G HN 0.572 nan 8.290 nan 0.000 0.545 82 K N 0.286 120.702 120.400 0.025 0.000 2.097 82 K HA -0.025 4.295 4.320 0.000 0.000 0.205 82 K C 2.821 179.459 176.600 0.064 0.000 1.050 82 K CA 1.177 57.485 56.287 0.035 0.000 0.938 82 K CB -0.192 32.326 32.500 0.030 0.000 0.718 82 K HN 0.297 nan 8.250 nan 0.000 0.442 83 S N 0.584 116.329 115.700 0.075 0.000 2.368 83 S HA -0.115 4.355 4.470 0.000 0.000 0.224 83 S C 2.066 176.767 174.600 0.168 0.000 1.029 83 S CA 1.143 59.417 58.200 0.124 0.000 0.988 83 S CB -0.174 63.066 63.200 0.067 0.000 0.838 83 S HN 0.359 nan 8.310 nan 0.000 0.462 84 A N 2.256 125.132 122.820 0.093 0.000 1.877 84 A HA -0.135 4.185 4.320 0.000 0.000 0.216 84 A C 2.022 179.666 177.584 0.099 0.000 1.186 84 A CA 1.880 53.969 52.037 0.087 0.000 0.620 84 A CB -1.025 18.000 19.000 0.042 0.000 0.822 84 A HN 0.613 nan 8.150 nan 0.000 0.443 85 N N 0.100 118.840 118.700 0.067 0.000 2.069 85 N HA -0.171 4.569 4.740 0.000 0.000 0.191 85 N C 1.600 177.133 175.510 0.039 0.000 1.031 85 N CA 1.735 54.810 53.050 0.042 0.000 0.852 85 N CB -0.527 37.974 38.487 0.024 0.000 1.018 85 N HN 0.682 nan 8.380 nan 0.000 0.423 86 E N -0.583 119.651 120.200 0.057 0.000 2.204 86 E HA -0.142 4.208 4.350 0.000 0.000 0.195 86 E C 0.568 177.061 176.600 -0.178 0.000 0.990 86 E CA 0.937 57.314 56.400 -0.040 0.000 0.821 86 E CB -0.063 29.622 29.700 -0.026 0.000 0.750 86 E HN 0.572 nan 8.360 nan 0.000 0.477 87 H N -1.536 117.538 119.070 0.006 0.000 2.542 87 H HA 0.271 4.826 4.556 -0.000 0.000 0.283 87 H C 0.724 176.054 175.328 0.004 0.000 1.059 87 H CA 0.398 56.450 56.048 0.006 0.000 1.162 87 H CB 1.044 30.812 29.762 0.010 0.000 1.539 87 H HN 0.202 nan 8.280 nan 0.000 0.543 88 G N 0.838 109.680 108.800 0.070 0.000 2.221 88 G HA2 -0.273 3.687 3.960 0.000 0.000 0.265 88 G HA3 -0.273 3.687 3.960 0.000 0.000 0.265 88 G C -0.196 174.732 174.900 0.047 0.000 1.041 88 G CA 0.414 45.539 45.100 0.042 0.000 0.807 88 G HN 0.266 nan 8.290 nan 0.000 0.502 89 V N 2.415 122.366 119.914 0.061 0.000 2.383 89 V HA 0.431 4.551 4.120 0.000 0.000 0.275 89 V C -1.045 175.065 176.094 0.026 0.000 1.036 89 V CA -1.545 60.782 62.300 0.044 0.000 0.889 89 V CB 1.541 33.395 31.823 0.052 0.000 0.985 89 V HN 0.301 nan 8.190 nan 0.000 0.459 90 P HA 0.122 nan 4.420 nan 0.000 0.268 90 P C -0.800 176.501 177.300 0.001 0.000 1.204 90 P CA 0.161 63.265 63.100 0.006 0.000 0.768 90 P CB 1.090 32.793 31.700 0.004 0.000 0.842 91 V N 4.910 124.821 119.914 -0.006 0.000 2.495 91 V HA 0.364 4.484 4.120 0.000 0.000 0.298 91 V C 0.390 176.472 176.094 -0.020 0.000 1.031 91 V CA -0.690 61.600 62.300 -0.016 0.000 0.871 91 V CB 1.679 33.491 31.823 -0.018 0.000 0.988 91 V HN 0.391 nan 8.190 nan 0.000 0.432 92 I N 5.429 125.984 120.570 -0.025 0.000 2.441 92 I HA 0.521 4.691 4.170 0.000 0.000 0.295 92 I C -0.453 175.645 176.117 -0.033 0.000 0.994 92 I CA -0.713 60.572 61.300 -0.026 0.000 1.144 92 I CB 1.669 39.655 38.000 -0.024 0.000 1.314 92 I HN 0.472 nan 8.210 nan 0.000 0.445 93 L N 5.794 126.999 121.223 -0.031 0.000 2.346 93 L HA 0.591 4.931 4.340 0.000 0.000 0.274 93 L C -0.762 176.089 176.870 -0.032 0.000 1.007 93 L CA 0.075 54.895 54.840 -0.034 0.000 0.818 93 L CB 1.601 43.640 42.059 -0.033 0.000 1.284 93 L HN 0.471 nan 8.230 nan 0.000 0.424 94 D N 5.751 126.131 120.400 -0.033 0.000 2.440 94 D HA 0.360 5.000 4.640 0.000 0.000 0.252 94 D C -2.519 173.762 176.300 -0.032 0.000 1.180 94 D CA -1.511 52.471 54.000 -0.029 0.000 0.894 94 D CB 2.292 43.076 40.800 -0.027 0.000 1.111 94 D HN 0.363 nan 8.370 nan 0.000 0.544 95 P HA 0.071 nan 4.420 nan 0.000 0.220 95 P C 0.121 177.404 177.300 -0.029 0.000 1.806 95 P CA -0.339 62.741 63.100 -0.033 0.000 0.976 95 P CB 0.035 31.721 31.700 -0.023 0.000 1.952 96 V N 1.529 121.425 119.914 -0.030 0.000 2.539 96 V HA 0.114 4.234 4.120 0.000 0.000 0.300 96 V C 1.873 177.949 176.094 -0.030 0.000 1.019 96 V CA 1.724 64.010 62.300 -0.024 0.000 1.160 96 V CB -0.676 31.135 31.823 -0.020 0.000 0.901 96 V HN 0.754 nan 8.190 nan 0.000 0.481 97 G N 3.772 112.556 108.800 -0.028 0.000 2.162 97 G HA2 -0.155 3.805 3.960 0.000 0.000 0.260 97 G HA3 -0.155 3.805 3.960 0.000 0.000 0.260 97 G C 0.457 175.323 174.900 -0.057 0.000 0.976 97 G CA 0.185 45.261 45.100 -0.039 0.000 0.655 97 G HN 1.694 nan 8.290 nan 0.000 0.533 98 A N -0.413 122.379 122.820 -0.046 0.000 2.548 98 A HA 0.615 4.935 4.320 0.000 0.000 0.247 98 A C 1.984 179.503 177.584 -0.108 0.000 1.067 98 A CA 2.124 54.130 52.037 -0.051 0.000 0.757 98 A CB -0.082 18.914 19.000 -0.007 0.000 0.996 98 A HN 2.405 nan 8.150 nan 0.000 0.504 99 G N 1.205 109.872 108.800 -0.221 0.000 2.313 99 G HA2 -0.020 3.940 3.960 0.000 0.000 0.215 99 G HA3 -0.020 3.940 3.960 0.000 0.000 0.215 99 G C 1.361 176.027 174.900 -0.390 0.000 1.023 99 G CA 0.931 45.661 45.100 -0.616 0.000 0.626 99 G HN 1.868 nan 8.290 nan 0.000 0.503 100 A N -0.002 122.694 122.820 -0.206 0.000 1.898 100 A HA 0.443 4.763 4.320 0.000 0.000 0.216 100 A C 1.624 179.157 177.584 -0.085 0.000 1.181 100 A CA 2.821 54.782 52.037 -0.127 0.000 0.620 100 A CB -0.544 18.409 19.000 -0.079 0.000 0.819 100 A HN 1.999 nan 8.150 nan 0.000 0.442 101 T N -6.022 108.498 114.554 -0.056 0.000 2.903 101 T HA 0.562 4.912 4.350 0.000 0.000 0.299 101 T C -2.548 172.159 174.700 0.011 0.000 1.093 101 T CA -1.512 60.585 62.100 -0.005 0.000 1.002 101 T CB 1.904 70.801 68.868 0.049 0.000 1.127 101 T HN -0.105 nan 8.240 nan 0.000 0.488 102 P HA 0.018 nan 4.420 nan 0.000 0.217 102 P C 1.171 178.534 177.300 0.104 0.000 1.150 102 P CA 0.390 63.523 63.100 0.054 0.000 0.832 102 P CB -0.085 31.651 31.700 0.060 0.000 0.787 103 F N 0.814 120.748 119.950 -0.026 0.000 2.202 103 F HA -0.155 4.372 4.527 0.000 0.000 0.301 103 F C 2.040 177.826 175.800 -0.023 0.000 1.082 103 F CA 1.473 59.460 58.000 -0.022 0.000 1.313 103 F CB -0.330 38.657 39.000 -0.022 0.000 1.024 103 F HN -0.226 nan 8.300 nan 0.000 0.495 104 R N -1.011 119.443 120.500 -0.077 0.000 2.075 104 R HA -0.055 4.285 4.340 0.000 0.000 0.226 104 R C 2.106 178.319 176.300 -0.145 0.000 1.114 104 R CA 1.667 57.661 56.100 -0.177 0.000 0.972 104 R CB -0.832 29.421 30.300 -0.079 0.000 0.869 104 R HN 0.211 nan 8.270 nan 0.000 0.437 105 T N 1.142 115.648 114.554 -0.080 0.000 2.708 105 T HA -0.140 4.210 4.350 0.000 0.000 0.266 105 T C 1.550 176.216 174.700 -0.057 0.000 1.037 105 T CA 1.399 63.471 62.100 -0.047 0.000 1.146 105 T CB -0.123 68.737 68.868 -0.013 0.000 0.865 105 T HN 0.350 nan 8.240 nan 0.000 0.435 106 E N 0.965 121.128 120.200 -0.062 0.000 2.051 106 E HA -0.089 4.261 4.350 0.000 0.000 0.192 106 E C 2.604 179.134 176.600 -0.116 0.000 0.991 106 E CA 1.296 57.660 56.400 -0.059 0.000 0.799 106 E CB -0.133 29.558 29.700 -0.015 0.000 0.748 106 E HN 0.300 nan 8.360 nan 0.000 0.449 107 S N 0.525 116.083 115.700 -0.237 0.000 2.382 107 S HA -0.150 4.320 4.470 0.000 0.000 0.228 107 S C 2.062 176.563 174.600 -0.166 0.000 1.027 107 S CA 0.911 58.947 58.200 -0.273 0.000 0.991 107 S CB -0.147 62.750 63.200 -0.505 0.000 0.823 107 S HN 0.384 nan 8.310 nan 0.000 0.469 108 A N 1.955 124.693 122.820 -0.136 0.000 1.898 108 A HA -0.076 4.244 4.320 0.000 0.000 0.216 108 A C 2.138 179.686 177.584 -0.059 0.000 1.181 108 A CA 1.107 53.093 52.037 -0.086 0.000 0.620 108 A CB -0.397 18.565 19.000 -0.064 0.000 0.819 108 A HN 0.418 nan 8.150 nan 0.000 0.442 109 R N -0.362 120.107 120.500 -0.050 0.000 2.115 109 R HA -0.088 4.252 4.340 0.000 0.000 0.230 109 R C 1.398 177.679 176.300 -0.032 0.000 1.111 109 R CA 1.272 57.354 56.100 -0.030 0.000 0.976 109 R CB -0.354 29.935 30.300 -0.018 0.000 0.870 109 R HN 0.439 nan 8.270 nan 0.000 0.445 110 D N 0.867 121.241 120.400 -0.044 0.000 2.117 110 D HA -0.115 4.525 4.640 0.000 0.000 0.197 110 D C 1.881 178.161 176.300 -0.034 0.000 0.987 110 D CA 1.060 55.038 54.000 -0.036 0.000 0.829 110 D CB -0.100 40.672 40.800 -0.046 0.000 0.961 110 D HN 0.201 nan 8.370 nan 0.000 0.460 111 I N 0.565 121.108 120.570 -0.045 0.000 2.252 111 I HA -0.205 3.965 4.170 0.000 0.000 0.245 111 I C 2.330 178.430 176.117 -0.027 0.000 1.102 111 I CA 0.690 61.967 61.300 -0.038 0.000 1.385 111 I CB -0.128 37.843 38.000 -0.048 0.000 1.064 111 I HN -0.038 nan 8.210 nan 0.000 0.414 112 I N 0.364 120.918 120.570 -0.027 0.000 2.286 112 I HA -0.275 3.895 4.170 0.000 0.000 0.248 112 I C 2.604 178.712 176.117 -0.014 0.000 1.115 112 I CA 1.331 62.620 61.300 -0.019 0.000 1.392 112 I CB -0.384 37.606 38.000 -0.017 0.000 1.065 112 I HN 0.166 nan 8.210 nan 0.000 0.418 113 R N 0.258 120.750 120.500 -0.014 0.000 2.189 113 R HA -0.085 4.255 4.340 0.000 0.000 0.218 113 R C 1.688 177.984 176.300 -0.007 0.000 1.074 113 R CA 0.798 56.893 56.100 -0.009 0.000 0.991 113 R CB 0.091 30.387 30.300 -0.007 0.000 0.883 113 R HN 0.380 nan 8.270 nan 0.000 0.457 114 E N -0.443 119.751 120.200 -0.009 0.000 2.372 114 E HA 0.095 4.445 4.350 0.000 0.000 0.201 114 E C 0.103 176.700 176.600 -0.005 0.000 0.938 114 E CA 0.355 56.752 56.400 -0.005 0.000 0.944 114 E CB 0.860 30.557 29.700 -0.005 0.000 0.937 114 E HN -0.051 nan 8.360 nan 0.000 0.495 115 V N 2.351 122.260 119.914 -0.008 0.000 2.555 115 V HA 0.335 4.455 4.120 0.000 0.000 0.302 115 V C 0.178 176.267 176.094 -0.008 0.000 1.038 115 V CA -0.830 61.466 62.300 -0.007 0.000 0.887 115 V CB 2.247 34.063 31.823 -0.011 0.000 0.991 115 V HN -0.030 nan 8.190 nan 0.000 0.434 116 R N 4.071 124.568 120.500 -0.005 0.000 2.316 116 R HA 0.515 4.855 4.340 0.000 0.000 0.314 116 R C -1.070 175.225 176.300 -0.008 0.000 1.069 116 R CA -0.244 55.852 56.100 -0.006 0.000 0.959 116 R CB 0.528 30.826 30.300 -0.004 0.000 0.987 116 R HN 0.534 nan 8.270 nan 0.000 0.446 117 L N 1.870 123.086 121.223 -0.011 0.000 2.317 117 L HA 0.356 4.696 4.340 0.000 0.000 0.281 117 L C 1.123 177.985 176.870 -0.014 0.000 1.024 117 L CA -0.420 54.412 54.840 -0.014 0.000 0.810 117 L CB 1.839 43.889 42.059 -0.016 0.000 1.240 117 L HN 0.718 nan 8.230 nan 0.000 0.427 118 A N 2.722 125.534 122.820 -0.014 0.000 1.970 118 A HA 0.520 4.840 4.320 0.000 0.000 0.216 118 A C 0.851 178.424 177.584 -0.017 0.000 1.170 118 A CA 1.243 53.271 52.037 -0.015 0.000 0.645 118 A CB -0.000 18.992 19.000 -0.012 0.000 0.816 118 A HN 0.802 nan 8.150 nan 0.000 0.447 119 A N -1.487 121.323 122.820 -0.017 0.000 2.597 119 A HA 0.646 4.966 4.320 0.000 0.000 0.292 119 A C -1.371 176.201 177.584 -0.019 0.000 1.057 119 A CA -0.468 51.558 52.037 -0.018 0.000 0.674 119 A CB 0.551 19.538 19.000 -0.021 0.000 1.278 119 A HN 0.267 nan 8.150 nan 0.000 0.416 120 I N 1.351 121.910 120.570 -0.017 0.000 2.466 120 I HA 0.568 4.738 4.170 0.000 0.000 0.289 120 I C -0.166 175.941 176.117 -0.017 0.000 1.026 120 I CA -0.701 60.589 61.300 -0.018 0.000 1.078 120 I CB 1.914 39.907 38.000 -0.013 0.000 1.249 120 I HN 0.646 nan 8.210 nan 0.000 0.429 121 R N 4.607 125.094 120.500 -0.022 0.000 2.561 121 R HA 0.870 5.210 4.340 0.000 0.000 0.297 121 R C -0.993 175.297 176.300 -0.016 0.000 0.969 121 R CA -0.419 55.667 56.100 -0.023 0.000 0.879 121 R CB 2.108 32.385 30.300 -0.038 0.000 1.178 121 R HN 0.917 nan 8.270 nan 0.000 0.445 122 G N 2.293 111.088 108.800 -0.008 0.000 2.430 122 G HA2 0.133 4.093 3.960 0.000 0.000 0.300 122 G HA3 0.133 4.093 3.960 0.000 0.000 0.300 122 G C -1.474 173.431 174.900 0.008 0.000 1.330 122 G CA -0.853 44.247 45.100 -0.000 0.000 0.813 122 G HN 0.684 nan 8.290 nan 0.000 0.487 123 N N -0.509 118.200 118.700 0.015 0.000 2.413 123 N HA 0.581 5.321 4.740 0.000 0.000 0.266 123 N C 1.567 177.095 175.510 0.031 0.000 1.238 123 N CA 0.425 53.488 53.050 0.021 0.000 0.972 123 N CB 1.116 39.614 38.487 0.019 0.000 1.210 123 N HN 0.910 nan 8.380 nan 0.000 0.547 124 A N 0.403 123.246 122.820 0.039 0.000 1.869 124 A HA -0.189 4.131 4.320 0.000 0.000 0.218 124 A C 2.229 179.848 177.584 0.057 0.000 1.203 124 A CA 2.896 54.962 52.037 0.049 0.000 0.638 124 A CB -1.837 17.203 19.000 0.067 0.000 0.831 124 A HN 0.919 nan 8.150 nan 0.000 0.450 125 A N -0.490 122.375 122.820 0.074 0.000 1.892 125 A HA -0.238 4.082 4.320 0.000 0.000 0.218 125 A C 1.924 179.618 177.584 0.183 0.000 1.188 125 A CA 1.925 54.036 52.037 0.123 0.000 0.631 125 A CB -0.724 18.345 19.000 0.114 0.000 0.822 125 A HN 0.692 nan 8.150 nan 0.000 0.447 126 E N -0.429 119.839 120.200 0.114 0.000 2.058 126 E HA -0.175 4.175 4.350 0.000 0.000 0.194 126 E C 1.925 178.575 176.600 0.084 0.000 0.997 126 E CA 1.235 57.693 56.400 0.096 0.000 0.801 126 E CB -0.278 29.446 29.700 0.039 0.000 0.746 126 E HN 0.556 nan 8.360 nan 0.000 0.450 127 I N 1.169 121.770 120.570 0.051 0.000 2.226 127 I HA -0.211 3.959 4.170 0.000 0.000 0.245 127 I C 2.518 178.649 176.117 0.023 0.000 1.100 127 I CA 1.091 62.410 61.300 0.031 0.000 1.374 127 I CB -1.421 36.591 38.000 0.019 0.000 1.057 127 I HN 0.032 nan 8.210 nan 0.000 0.413 128 A N 0.271 123.094 122.820 0.005 0.000 1.877 128 A HA -0.226 4.094 4.320 0.000 0.000 0.216 128 A C 2.217 179.748 177.584 -0.088 0.000 1.186 128 A CA 1.477 53.477 52.037 -0.061 0.000 0.620 128 A CB -0.961 17.970 19.000 -0.115 0.000 0.822 128 A HN 0.431 nan 8.150 nan 0.000 0.443 129 H N -0.555 118.525 119.070 0.018 0.000 2.423 129 H HA -0.064 4.492 4.556 0.000 0.000 0.297 129 H C 2.221 177.550 175.328 0.002 0.000 1.075 129 H CA 1.821 57.876 56.048 0.012 0.000 1.342 129 H CB -0.396 29.370 29.762 0.007 0.000 1.395 129 H HN 0.470 nan 8.280 nan 0.000 0.530 130 T N 0.968 115.587 114.554 0.109 0.000 2.821 130 T HA -0.077 4.273 4.350 0.000 0.000 0.267 130 T C 2.005 176.721 174.700 0.028 0.000 1.046 130 T CA 1.427 63.557 62.100 0.051 0.000 1.139 130 T CB -0.282 68.602 68.868 0.028 0.000 0.871 130 T HN 0.344 nan 8.240 nan 0.000 0.454 131 V N -0.944 118.981 119.914 0.018 0.000 3.514 131 V HA 0.605 4.725 4.120 0.000 0.000 0.301 131 V C 1.410 177.505 176.094 0.002 0.000 1.346 131 V CA 0.045 62.349 62.300 0.006 0.000 1.156 131 V CB -0.962 30.861 31.823 -0.000 0.000 1.029 131 V HN 0.508 nan 8.190 nan 0.000 0.428 132 G N -0.191 108.614 108.800 0.008 0.000 2.198 132 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 132 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 132 G C 0.171 175.060 174.900 -0.018 0.000 1.025 132 G CA 0.621 45.723 45.100 0.004 0.000 0.769 132 G HN 0.696 nan 8.290 nan 0.000 0.507 133 V N -0.384 119.504 119.914 -0.044 0.000 5.271 133 V HA 0.432 4.552 4.120 0.000 0.000 0.171 133 V C 1.920 177.959 176.094 -0.091 0.000 1.167 133 V CA 0.814 63.083 62.300 -0.051 0.000 1.392 133 V CB -0.675 31.126 31.823 -0.037 0.000 2.159 133 V HN 0.322 nan 8.190 nan 0.000 0.354 134 T N 2.879 117.376 114.554 -0.095 0.000 2.791 134 T HA 0.157 4.507 4.350 0.000 0.000 0.323 134 T C -0.344 174.200 174.700 -0.260 0.000 1.082 134 T CA 0.503 62.540 62.100 -0.105 0.000 1.084 134 T CB -0.134 68.707 68.868 -0.044 0.000 0.992 134 T HN 0.866 nan 8.240 nan 0.000 0.547 135 D N 0.643 120.953 120.400 -0.150 0.000 2.527 135 D HA 0.162 4.802 4.640 0.000 0.000 0.242 135 D C -1.187 175.251 176.300 0.230 0.000 1.285 135 D CA -0.580 53.301 54.000 -0.198 0.000 0.886 135 D CB 0.346 41.117 40.800 -0.049 0.000 1.402 135 D HN 0.688 nan 8.370 nan 0.000 0.528 136 W N 4.183 125.491 121.300 0.014 0.000 4.020 136 W HA 0.314 4.974 4.660 -0.000 0.000 0.293 136 W C -1.186 175.369 176.519 0.059 0.000 1.236 136 W CA -0.919 56.457 57.345 0.051 0.000 1.265 136 W CB 1.089 30.558 29.460 0.014 0.000 1.248 136 W HN 0.159 nan 8.180 nan 0.000 0.501 137 L N 4.250 125.136 121.223 -0.563 0.000 2.473 137 L HA 0.285 4.625 4.340 0.000 0.000 0.280 137 L C 0.645 177.358 176.870 -0.262 0.000 1.266 137 L CA 0.061 54.656 54.840 -0.408 0.000 0.824 137 L CB -0.471 41.293 42.059 -0.492 0.000 1.091 137 L HN 0.286 nan 8.230 nan 0.000 0.534 138 I N -2.027 118.484 120.570 -0.098 0.000 2.713 138 I HA 0.586 4.756 4.170 0.000 0.000 0.300 138 I C -0.310 175.815 176.117 0.015 0.000 1.009 138 I CA -0.759 60.549 61.300 0.013 0.000 1.305 138 I CB 0.996 39.008 38.000 0.021 0.000 1.430 138 I HN 0.618 nan 8.210 nan 0.000 0.546 139 K N 3.713 124.161 120.400 0.080 0.000 2.541 139 K HA 0.495 4.815 4.320 0.000 0.000 0.250 139 K C -0.125 176.513 176.600 0.062 0.000 0.950 139 K CA -0.587 55.746 56.287 0.077 0.000 0.805 139 K CB 2.202 34.790 32.500 0.147 0.000 1.166 139 K HN 0.923 nan 8.250 nan 0.000 0.430 140 G N 0.991 109.814 108.800 0.037 0.000 3.365 140 G HA2 0.412 4.372 3.960 0.000 0.000 0.185 140 G HA3 0.412 4.372 3.960 0.000 0.000 0.185 140 G C 0.626 175.541 174.900 0.025 0.000 1.565 140 G CA 0.259 45.376 45.100 0.029 0.000 0.984 140 G HN 0.382 nan 8.290 nan 0.000 0.604 141 V N 0.159 120.079 119.914 0.011 0.000 0.665 141 V HA -0.296 3.824 4.120 0.000 0.000 0.092 141 V C 0.587 176.688 176.094 0.011 0.000 1.146 141 V CA 2.345 64.649 62.300 0.006 0.000 3.179 141 V CB -1.851 29.978 31.823 0.011 0.000 0.385 141 V HN 0.723 nan 8.190 nan 0.000 0.368 142 D N 0.775 121.187 120.400 0.020 0.000 2.425 142 D HA 0.543 5.183 4.640 0.000 0.000 0.247 142 D C 0.685 177.001 176.300 0.027 0.000 1.147 142 D CA 0.772 54.784 54.000 0.021 0.000 0.879 142 D CB 1.273 42.087 40.800 0.024 0.000 1.179 142 D HN 0.723 nan 8.370 nan 0.000 0.456 143 A N 2.805 125.641 122.820 0.026 0.000 2.016 143 A HA 0.166 4.486 4.320 0.000 0.000 0.217 143 A C 1.560 179.166 177.584 0.036 0.000 1.162 143 A CA 0.547 52.605 52.037 0.036 0.000 0.662 143 A CB -0.318 18.704 19.000 0.038 0.000 0.812 143 A HN 0.551 nan 8.150 nan 0.000 0.450 144 G N 0.438 109.254 108.800 0.027 0.000 2.404 144 G HA2 0.428 4.388 3.960 0.000 0.000 0.289 144 G HA3 0.428 4.388 3.960 0.000 0.000 0.289 144 G C -0.423 174.492 174.900 0.025 0.000 1.074 144 G CA 0.271 45.386 45.100 0.024 0.000 1.210 144 G HN 0.337 nan 8.290 nan 0.000 0.434 145 E N 1.300 121.517 120.200 0.028 0.000 2.380 145 E HA 0.485 4.835 4.350 0.000 0.000 0.281 145 E C 0.165 176.779 176.600 0.023 0.000 0.999 145 E CA -0.455 55.961 56.400 0.026 0.000 0.800 145 E CB 0.860 30.582 29.700 0.037 0.000 1.228 145 E HN 0.463 nan 8.360 nan 0.000 0.436 146 G N 1.610 110.419 108.800 0.014 0.000 2.369 146 G HA2 0.308 4.268 3.960 0.000 0.000 0.287 146 G HA3 0.308 4.268 3.960 0.000 0.000 0.287 146 G C 0.772 175.683 174.900 0.018 0.000 1.009 146 G CA 0.263 45.370 45.100 0.011 0.000 1.393 146 G HN 0.536 nan 8.290 nan 0.000 0.432 147 G N 2.042 110.856 108.800 0.024 0.000 2.511 147 G HA2 0.038 3.998 3.960 0.000 0.000 0.217 147 G HA3 0.038 3.998 3.960 0.000 0.000 0.217 147 G C 1.655 176.568 174.900 0.022 0.000 1.133 147 G CA 0.913 46.031 45.100 0.029 0.000 0.792 147 G HN 0.758 nan 8.290 nan 0.000 0.539 148 G N 0.696 109.505 108.800 0.016 0.000 2.448 148 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 148 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 148 G C 1.461 176.366 174.900 0.008 0.000 1.127 148 G CA 1.258 46.364 45.100 0.011 0.000 0.766 148 G HN 0.392 nan 8.290 nan 0.000 0.552 149 D N 0.639 121.043 120.400 0.007 0.000 2.097 149 D HA -0.099 4.541 4.640 0.000 0.000 0.197 149 D C 2.426 178.732 176.300 0.011 0.000 0.984 149 D CA 0.436 54.438 54.000 0.004 0.000 0.826 149 D CB -0.148 40.652 40.800 0.000 0.000 0.973 149 D HN 0.193 nan 8.370 nan 0.000 0.460 150 I N 0.807 121.388 120.570 0.018 0.000 2.353 150 I HA -0.141 4.029 4.170 0.000 0.000 0.248 150 I C 2.534 178.663 176.117 0.021 0.000 1.119 150 I CA 0.521 61.834 61.300 0.023 0.000 1.417 150 I CB -0.809 37.208 38.000 0.028 0.000 1.078 150 I HN 0.135 nan 8.210 nan 0.000 0.421 151 I N 0.528 121.110 120.570 0.020 0.000 2.286 151 I HA -0.282 3.888 4.170 0.000 0.000 0.248 151 I C 2.715 178.842 176.117 0.016 0.000 1.115 151 I CA 1.181 62.494 61.300 0.022 0.000 1.392 151 I CB -0.284 37.729 38.000 0.021 0.000 1.065 151 I HN 0.196 nan 8.210 nan 0.000 0.418 152 R N 0.094 120.600 120.500 0.010 0.000 2.092 152 R HA -0.162 4.178 4.340 0.000 0.000 0.231 152 R C 2.263 178.566 176.300 0.005 0.000 1.119 152 R CA 1.079 57.182 56.100 0.005 0.000 0.970 152 R CB -0.433 29.867 30.300 -0.000 0.000 0.864 152 R HN 0.229 nan 8.270 nan 0.000 0.440 153 L N 0.852 122.079 121.223 0.007 0.000 2.017 153 L HA -0.124 4.216 4.340 0.000 0.000 0.208 153 L C 2.221 179.097 176.870 0.008 0.000 1.073 153 L CA 2.095 56.938 54.840 0.005 0.000 0.745 153 L CB -0.636 41.428 42.059 0.008 0.000 0.894 153 L HN 0.110 nan 8.230 nan 0.000 0.432 154 A N -1.148 121.680 122.820 0.015 0.000 1.898 154 A HA -0.233 4.087 4.320 0.000 0.000 0.216 154 A C 2.273 179.869 177.584 0.019 0.000 1.181 154 A CA 1.580 53.628 52.037 0.019 0.000 0.620 154 A CB -0.716 18.301 19.000 0.027 0.000 0.819 154 A HN 0.585 nan 8.150 nan 0.000 0.442 155 Q N -0.026 119.785 119.800 0.019 0.000 2.050 155 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 155 Q C 2.175 178.179 176.000 0.006 0.000 0.980 155 Q CA 2.278 58.090 55.803 0.015 0.000 0.840 155 Q CB -0.379 28.366 28.738 0.011 0.000 0.898 155 Q HN 0.752 nan 8.270 nan 0.000 0.424 156 Q N -0.738 119.064 119.800 0.003 0.000 2.119 156 Q HA -0.099 4.241 4.340 0.000 0.000 0.201 156 Q C 2.038 178.037 176.000 -0.001 0.000 0.972 156 Q CA 1.184 56.986 55.803 -0.002 0.000 0.847 156 Q CB -0.224 28.512 28.738 -0.004 0.000 0.903 156 Q HN 0.488 nan 8.270 nan 0.000 0.433 157 A N 1.480 124.301 122.820 0.001 0.000 1.873 157 A HA -0.091 4.229 4.320 0.000 0.000 0.215 157 A C 2.375 179.959 177.584 0.001 0.000 1.186 157 A CA 1.569 53.606 52.037 0.001 0.000 0.616 157 A CB -0.786 18.216 19.000 0.003 0.000 0.823 157 A HN 0.381 nan 8.150 nan 0.000 0.442 158 A N -0.921 121.902 122.820 0.005 0.000 1.940 158 A HA -0.239 4.081 4.320 0.000 0.000 0.219 158 A C 2.192 179.775 177.584 -0.000 0.000 1.176 158 A CA 1.880 53.920 52.037 0.005 0.000 0.631 158 A CB -0.554 18.455 19.000 0.014 0.000 0.814 158 A HN 0.683 nan 8.150 nan 0.000 0.446 159 Q N -0.420 119.379 119.800 -0.002 0.000 2.046 159 Q HA -0.168 4.172 4.340 0.000 0.000 0.200 159 Q C 1.844 177.840 176.000 -0.007 0.000 0.975 159 Q CA 1.486 57.285 55.803 -0.006 0.000 0.836 159 Q CB -0.076 28.657 28.738 -0.008 0.000 0.896 159 Q HN 0.547 nan 8.270 nan 0.000 0.428 160 K N 0.170 120.566 120.400 -0.005 0.000 2.097 160 K HA -0.084 4.236 4.320 0.000 0.000 0.205 160 K C 1.911 178.508 176.600 -0.005 0.000 1.050 160 K CA 0.887 57.171 56.287 -0.005 0.000 0.938 160 K CB 0.033 32.530 32.500 -0.005 0.000 0.718 160 K HN 0.330 nan 8.250 nan 0.000 0.442 161 L N 0.576 121.796 121.223 -0.005 0.000 2.607 161 L HA 0.086 4.426 4.340 0.000 0.000 0.228 161 L C 0.146 177.012 176.870 -0.007 0.000 1.123 161 L CA -0.289 54.547 54.840 -0.006 0.000 0.890 161 L CB -0.530 41.525 42.059 -0.006 0.000 1.103 161 L HN 0.196 nan 8.230 nan 0.000 0.468 162 N N 1.057 119.752 118.700 -0.007 0.000 2.705 162 N HA -0.193 4.547 4.740 0.000 0.000 0.255 162 N C -0.216 175.288 175.510 -0.010 0.000 1.008 162 N CA 1.101 54.145 53.050 -0.009 0.000 0.742 162 N CB -0.666 37.815 38.487 -0.010 0.000 0.906 162 N HN 0.457 nan 8.380 nan 0.000 0.541 163 T N -2.105 112.444 114.554 -0.008 0.000 2.645 163 T HA 0.626 4.976 4.350 0.000 0.000 0.300 163 T C -1.173 173.523 174.700 -0.006 0.000 1.210 163 T CA -0.129 61.965 62.100 -0.010 0.000 1.034 163 T CB 1.010 69.872 68.868 -0.010 0.000 1.537 163 T HN -0.065 nan 8.240 nan 0.000 0.492 164 V N 2.804 122.713 119.914 -0.009 0.000 2.481 164 V HA 0.548 4.668 4.120 0.000 0.000 0.286 164 V C -0.420 175.674 176.094 -0.001 0.000 1.042 164 V CA -0.707 61.591 62.300 -0.003 0.000 0.928 164 V CB 1.373 33.188 31.823 -0.014 0.000 0.986 164 V HN 0.583 nan 8.190 nan 0.000 0.462 165 I N 4.264 124.839 120.570 0.008 0.000 2.382 165 I HA 0.536 4.706 4.170 0.000 0.000 0.285 165 I C 0.268 176.390 176.117 0.010 0.000 1.007 165 I CA -0.421 60.883 61.300 0.007 0.000 1.142 165 I CB 1.424 39.430 38.000 0.011 0.000 1.289 165 I HN 0.670 nan 8.210 nan 0.000 0.453 166 A N 8.357 131.177 122.820 -0.001 0.000 2.273 166 A HA 0.725 5.045 4.320 0.000 0.000 0.320 166 A C -0.283 177.300 177.584 -0.003 0.000 1.358 166 A CA -0.429 51.605 52.037 -0.005 0.000 0.910 166 A CB 0.273 19.259 19.000 -0.023 0.000 1.159 166 A HN 0.632 nan 8.150 nan 0.000 0.526 167 I N 3.599 124.172 120.570 0.005 0.000 2.307 167 I HA 0.241 4.411 4.170 0.000 0.000 0.289 167 I C 0.803 176.924 176.117 0.006 0.000 1.021 167 I CA -0.315 60.990 61.300 0.008 0.000 1.224 167 I CB 1.657 39.667 38.000 0.016 0.000 1.376 167 I HN 0.723 nan 8.210 nan 0.000 0.470 168 T N 2.419 116.977 114.554 0.006 0.000 2.899 168 T HA 0.831 5.181 4.350 0.000 0.000 0.284 168 T C 0.220 174.930 174.700 0.018 0.000 1.004 168 T CA -0.470 61.636 62.100 0.010 0.000 1.043 168 T CB 2.080 70.956 68.868 0.013 0.000 1.013 168 T HN 0.896 nan 8.240 nan 0.000 0.518 169 G N 0.663 109.474 108.800 0.020 0.000 2.325 169 G HA2 0.299 4.259 3.960 0.000 0.000 0.295 169 G HA3 0.299 4.259 3.960 0.000 0.000 0.295 169 G C 0.235 175.149 174.900 0.023 0.000 1.274 169 G CA -0.092 45.022 45.100 0.023 0.000 0.857 169 G HN 0.680 nan 8.290 nan 0.000 0.499 170 E N -1.276 118.938 120.200 0.024 0.000 2.130 170 E HA -0.081 4.269 4.350 0.000 0.000 0.196 170 E C 0.620 177.236 176.600 0.026 0.000 0.998 170 E CA 1.537 57.953 56.400 0.027 0.000 0.806 170 E CB -0.088 29.629 29.700 0.029 0.000 0.738 170 E HN 0.227 nan 8.360 nan 0.000 0.459 171 V N 2.813 122.731 119.914 0.007 0.000 2.409 171 V HA 0.164 4.284 4.120 0.000 0.000 0.291 171 V C -0.717 175.334 176.094 -0.072 0.000 1.020 171 V CA -0.912 61.350 62.300 -0.064 0.000 0.848 171 V CB 1.691 33.492 31.823 -0.037 0.000 0.990 171 V HN 0.106 nan 8.190 nan 0.000 0.430 172 D N 3.317 123.655 120.400 -0.104 0.000 2.255 172 D HA 0.462 5.102 4.640 0.000 0.000 0.249 172 D C -0.509 175.760 176.300 -0.052 0.000 1.078 172 D CA -0.070 53.897 54.000 -0.055 0.000 0.896 172 D CB 2.550 43.328 40.800 -0.037 0.000 1.194 172 D HN 0.250 nan 8.370 nan 0.000 0.429 173 V N 3.288 123.196 119.914 -0.010 0.000 2.444 173 V HA 0.411 4.531 4.120 0.000 0.000 0.294 173 V C 0.130 176.246 176.094 0.037 0.000 1.022 173 V CA -0.675 61.637 62.300 0.019 0.000 0.850 173 V CB 1.409 33.246 31.823 0.023 0.000 0.992 173 V HN 0.353 nan 8.190 nan 0.000 0.426 174 I N 3.902 124.515 120.570 0.073 0.000 2.509 174 I HA 0.912 5.082 4.170 0.000 0.000 0.293 174 I C 0.034 176.228 176.117 0.128 0.000 1.020 174 I CA -0.598 60.746 61.300 0.073 0.000 1.088 174 I CB 2.064 40.091 38.000 0.044 0.000 1.267 174 I HN 0.690 nan 8.210 nan 0.000 0.430 175 A N 4.388 127.266 122.820 0.096 0.000 2.587 175 A HA 0.798 5.118 4.320 0.000 0.000 0.293 175 A C -1.707 175.927 177.584 0.083 0.000 1.087 175 A CA -0.522 51.586 52.037 0.118 0.000 0.692 175 A CB 2.053 21.105 19.000 0.087 0.000 1.291 175 A HN 0.752 nan 8.150 nan 0.000 0.407 176 D N -0.721 119.739 120.400 0.100 0.000 2.714 176 D HA 0.421 5.061 4.640 0.000 0.000 0.278 176 D C 0.759 177.084 176.300 0.042 0.000 1.102 176 D CA 0.348 54.385 54.000 0.061 0.000 1.108 176 D CB 0.070 40.909 40.800 0.064 0.000 1.444 176 D HN 0.228 nan 8.370 nan 0.000 0.568 177 T N -0.293 114.269 114.554 0.014 0.000 2.653 177 T HA -0.140 4.210 4.350 0.000 0.000 0.268 177 T C 1.401 176.074 174.700 -0.046 0.000 1.035 177 T CA 2.719 64.811 62.100 -0.013 0.000 1.154 177 T CB -0.393 68.463 68.868 -0.020 0.000 0.862 177 T HN 0.593 nan 8.240 nan 0.000 0.441 178 S N -0.122 115.521 115.700 -0.096 0.000 2.730 178 S HA 0.241 4.711 4.470 0.000 0.000 0.244 178 S C -0.021 174.312 174.600 -0.445 0.000 1.022 178 S CA -0.760 57.289 58.200 -0.253 0.000 1.014 178 S CB 0.261 63.267 63.200 -0.324 0.000 0.963 178 S HN 0.468 nan 8.310 nan 0.000 0.540 179 H N 0.112 119.223 119.070 0.068 0.000 2.851 179 H HA 0.700 5.256 4.556 0.000 0.000 0.372 179 H C -1.461 173.950 175.328 0.139 0.000 1.158 179 H CA -0.625 55.493 56.048 0.116 0.000 1.159 179 H CB 2.238 32.150 29.762 0.249 0.000 1.757 179 H HN 0.078 nan 8.280 nan 0.000 0.546 180 V N 2.876 122.924 119.914 0.224 0.000 2.733 180 V HA 0.328 4.448 4.120 0.000 0.000 0.306 180 V C -1.329 174.827 176.094 0.104 0.000 1.084 180 V CA -0.796 61.612 62.300 0.180 0.000 0.905 180 V CB 1.867 33.734 31.823 0.073 0.000 1.010 180 V HN 0.590 nan 8.190 nan 0.000 0.424 181 Y N 1.135 121.477 120.300 0.071 0.000 2.576 181 Y HA 0.750 5.300 4.550 -0.000 0.000 0.346 181 Y C 0.420 176.333 175.900 0.022 0.000 1.018 181 Y CA -0.881 57.253 58.100 0.057 0.000 1.050 181 Y CB 2.578 41.073 38.460 0.059 0.000 1.280 181 Y HN 0.697 nan 8.280 nan 0.000 0.474 182 T N 0.834 115.490 114.554 0.170 0.000 2.824 182 T HA 0.808 5.158 4.350 0.000 0.000 0.282 182 T C -1.141 173.521 174.700 -0.064 0.000 0.993 182 T CA -0.793 61.314 62.100 0.011 0.000 0.967 182 T CB 0.678 69.550 68.868 0.007 0.000 0.960 182 T HN 0.482 nan 8.240 nan 0.000 0.441 183 L N 3.474 124.576 121.223 -0.201 0.000 2.346 183 L HA 0.495 4.835 4.340 0.000 0.000 0.276 183 L C 0.228 176.897 176.870 -0.335 0.000 1.006 183 L CA -1.064 53.690 54.840 -0.144 0.000 0.817 183 L CB 1.541 43.578 42.059 -0.037 0.000 1.272 183 L HN 0.780 nan 8.230 nan 0.000 0.421 184 H N 2.173 121.290 119.070 0.079 0.000 2.534 184 H HA 0.364 4.920 4.556 0.000 0.000 0.250 184 H C -0.913 174.472 175.328 0.095 0.000 1.256 184 H CA -0.277 55.818 56.048 0.078 0.000 1.000 184 H CB 0.436 30.239 29.762 0.070 0.000 1.801 184 H HN 0.653 nan 8.280 nan 0.000 0.569 185 N N -0.267 118.525 118.700 0.153 0.000 2.545 185 N HA 0.615 5.355 4.740 0.000 0.000 0.289 185 N C 0.181 175.763 175.510 0.120 0.000 1.279 185 N CA -0.010 53.132 53.050 0.153 0.000 0.824 185 N CB 2.476 41.048 38.487 0.141 0.000 1.395 185 N HN 0.401 nan 8.380 nan 0.000 0.526 186 G N -0.666 108.202 108.800 0.113 0.000 2.434 186 G HA2 0.057 4.017 3.960 0.000 0.000 0.671 186 G HA3 0.057 4.017 3.960 0.000 0.000 0.671 186 G C -1.843 173.144 174.900 0.145 0.000 1.280 186 G CA -0.783 44.385 45.100 0.114 0.000 0.975 186 G HN 0.886 nan 8.290 nan 0.000 0.510 187 H N -0.576 118.506 119.070 0.020 0.000 3.012 187 H HA 0.610 5.166 4.556 -0.000 0.000 0.367 187 H C 1.280 176.566 175.328 -0.070 0.000 1.211 187 H CA -0.635 55.394 56.048 -0.032 0.000 1.139 187 H CB 1.547 31.262 29.762 -0.078 0.000 1.838 187 H HN 0.431 nan 8.280 nan 0.000 0.550 188 K N 2.470 122.667 120.400 -0.340 0.000 2.211 188 K HA -0.075 4.245 4.320 0.000 0.000 0.204 188 K C 1.549 178.105 176.600 -0.073 0.000 1.047 188 K CA 0.959 57.146 56.287 -0.167 0.000 0.935 188 K CB 0.024 32.389 32.500 -0.226 0.000 0.728 188 K HN 0.592 nan 8.250 nan 0.000 0.452 189 L N 0.992 122.201 121.223 -0.023 0.000 2.353 189 L HA -0.155 4.185 4.340 0.000 0.000 0.220 189 L C 2.138 178.850 176.870 -0.263 0.000 1.133 189 L CA 0.563 55.191 54.840 -0.353 0.000 0.798 189 L CB -0.363 41.060 42.059 -1.060 0.000 0.922 189 L HN 0.182 nan 8.230 nan 0.000 0.445 190 L N -0.377 120.818 121.223 -0.048 0.000 2.191 190 L HA -0.181 4.159 4.340 0.000 0.000 0.212 190 L C 2.584 179.526 176.870 0.120 0.000 1.103 190 L CA 1.672 56.624 54.840 0.186 0.000 0.769 190 L CB -0.709 41.487 42.059 0.228 0.000 0.908 190 L HN 0.460 nan 8.230 nan 0.000 0.438 191 T N -4.422 110.159 114.554 0.045 0.000 3.118 191 T HA -0.039 4.311 4.350 0.000 0.000 0.260 191 T C 1.531 176.240 174.700 0.015 0.000 1.139 191 T CA 0.323 62.440 62.100 0.029 0.000 1.085 191 T CB -0.013 68.858 68.868 0.005 0.000 0.934 191 T HN 0.104 nan 8.240 nan 0.000 0.518 192 K N 0.941 121.347 120.400 0.011 0.000 2.358 192 K HA 0.326 4.646 4.320 0.000 0.000 0.197 192 K C -0.139 176.471 176.600 0.017 0.000 1.025 192 K CA 0.035 56.324 56.287 0.004 0.000 1.104 192 K CB 0.980 33.470 32.500 -0.016 0.000 0.855 192 K HN 0.320 nan 8.250 nan 0.000 0.531 193 V N 1.558 121.495 119.914 0.039 0.000 2.378 193 V HA 0.136 4.256 4.120 0.000 0.000 0.288 193 V C 0.171 176.218 176.094 -0.078 0.000 1.016 193 V CA -0.858 61.421 62.300 -0.034 0.000 0.840 193 V CB 1.696 33.525 31.823 0.010 0.000 0.994 193 V HN 0.024 nan 8.190 nan 0.000 0.431 194 T N 3.717 118.191 114.554 -0.134 0.000 2.888 194 T HA 0.446 4.796 4.350 0.000 0.000 0.301 194 T C 1.169 175.810 174.700 -0.098 0.000 1.001 194 T CA 1.421 63.467 62.100 -0.089 0.000 1.147 194 T CB 0.257 69.081 68.868 -0.074 0.000 0.931 194 T HN 1.641 nan 8.240 nan 0.000 0.541 195 G N 2.902 111.726 108.800 0.041 0.000 2.157 195 G HA2 -0.206 3.754 3.960 0.000 0.000 0.239 195 G HA3 -0.206 3.754 3.960 0.000 0.000 0.239 195 G C 1.104 176.198 174.900 0.322 0.000 0.982 195 G CA 0.406 45.612 45.100 0.177 0.000 0.650 195 G HN 1.160 nan 8.290 nan 0.000 0.527 196 A N 0.088 123.071 122.820 0.271 0.000 1.902 196 A HA 0.442 4.762 4.320 0.000 0.000 0.217 196 A C 2.114 179.856 177.584 0.263 0.000 1.181 196 A CA 2.385 54.658 52.037 0.393 0.000 0.623 196 A CB -0.667 18.528 19.000 0.325 0.000 0.818 196 A HN 1.889 nan 8.150 nan 0.000 0.443 200 L N 0.955 121.891 121.223 -0.477 0.000 2.043 200 L HA -0.108 4.232 4.340 0.000 0.000 0.212 200 L C 2.018 178.693 176.870 -0.325 0.000 1.075 200 L CA 3.028 57.450 54.840 -0.696 0.000 0.752 200 L CB -1.186 40.488 42.059 -0.642 0.000 0.891 200 L HN 0.418 nan 8.230 nan 0.000 0.432 201 T N -0.904 113.537 114.554 -0.189 0.000 2.746 201 T HA -0.146 4.204 4.350 0.000 0.000 0.267 201 T C 1.919 176.570 174.700 -0.082 0.000 1.039 201 T CA 1.638 63.672 62.100 -0.110 0.000 1.142 201 T CB -0.342 68.485 68.868 -0.067 0.000 0.866 201 T HN 0.447 nan 8.240 nan 0.000 0.444 202 S N 0.879 116.532 115.700 -0.077 0.000 2.402 202 S HA -0.044 4.426 4.470 0.000 0.000 0.229 202 S C 2.284 176.873 174.600 -0.019 0.000 1.021 202 S CA 0.573 58.749 58.200 -0.039 0.000 0.974 202 S CB -0.384 62.796 63.200 -0.033 0.000 0.800 202 S HN 0.287 nan 8.310 nan 0.000 0.484 203 V N 1.370 121.251 119.914 -0.056 0.000 2.453 203 V HA -0.091 4.029 4.120 0.000 0.000 0.247 203 V C 2.282 178.427 176.094 0.085 0.000 1.048 203 V CA 1.096 63.413 62.300 0.029 0.000 1.049 203 V CB -0.660 31.132 31.823 -0.052 0.000 0.672 203 V HN 0.331 nan 8.190 nan 0.000 0.457 204 V N 1.099 120.990 119.914 -0.039 0.000 2.392 204 V HA -0.209 3.911 4.120 0.000 0.000 0.249 204 V C 2.613 178.745 176.094 0.063 0.000 1.059 204 V CA 2.248 64.532 62.300 -0.027 0.000 1.051 204 V CB -1.318 30.462 31.823 -0.072 0.000 0.658 204 V HN 0.615 nan 8.190 nan 0.000 0.455 205 G N -0.521 108.304 108.800 0.042 0.000 2.418 205 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 205 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 205 G C 1.795 176.739 174.900 0.074 0.000 1.158 205 G CA 1.018 46.144 45.100 0.044 0.000 0.771 205 G HN 0.606 nan 8.290 nan 0.000 0.545 206 A N 0.414 123.297 122.820 0.104 0.000 1.883 206 A HA 0.050 4.370 4.320 0.000 0.000 0.217 206 A C 2.177 179.801 177.584 0.068 0.000 1.186 206 A CA 1.552 53.638 52.037 0.081 0.000 0.624 206 A CB -0.579 18.479 19.000 0.096 0.000 0.822 206 A HN 0.290 nan 8.150 nan 0.000 0.444 207 F N -0.607 119.331 119.950 -0.021 0.000 2.206 207 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 207 F C 2.610 178.396 175.800 -0.024 0.000 1.090 207 F CA 0.837 58.825 58.000 -0.019 0.000 1.323 207 F CB -0.806 38.187 39.000 -0.012 0.000 1.028 207 F HN 0.237 nan 8.300 nan 0.000 0.492 208 C N -0.279 119.114 119.300 0.154 0.000 2.419 208 C HA -0.046 4.414 4.460 0.000 0.000 0.283 208 C C 2.973 177.976 174.990 0.021 0.000 1.373 208 C CA 0.939 59.999 59.018 0.070 0.000 1.781 208 C CB -1.692 26.074 27.740 0.045 0.000 1.886 208 C HN 0.459 nan 8.230 nan 0.000 0.520 209 A N 0.266 123.088 122.820 0.003 0.000 2.119 209 A HA 0.051 4.371 4.320 0.000 0.000 0.216 209 A C 1.959 179.489 177.584 -0.091 0.000 1.152 209 A CA 1.827 53.844 52.037 -0.034 0.000 0.708 209 A CB -0.261 18.721 19.000 -0.030 0.000 0.805 209 A HN 0.666 nan 8.150 nan 0.000 0.460 210 V N -3.259 116.584 119.914 -0.118 0.000 3.556 210 V HA 0.358 4.478 4.120 0.000 0.000 0.287 210 V C 0.020 176.039 176.094 -0.124 0.000 1.422 210 V CA 0.567 62.741 62.300 -0.209 0.000 1.038 210 V CB 0.143 31.776 31.823 -0.316 0.000 0.850 210 V HN 0.317 nan 8.190 nan 0.000 0.437 211 E N 1.621 121.800 120.200 -0.035 0.000 2.191 211 E HA 0.313 4.663 4.350 0.000 0.000 0.263 211 E C 1.181 177.793 176.600 0.020 0.000 0.881 211 E CA -0.268 56.144 56.400 0.020 0.000 0.757 211 E CB 1.581 31.338 29.700 0.095 0.000 1.147 211 E HN 0.353 nan 8.360 nan 0.000 0.414 212 E N 3.559 123.766 120.200 0.012 0.000 2.058 212 E HA -0.215 4.135 4.350 0.000 0.000 0.194 212 E C 0.205 176.791 176.600 -0.023 0.000 0.997 212 E CA 0.740 57.137 56.400 -0.004 0.000 0.801 212 E CB -0.401 29.296 29.700 -0.004 0.000 0.746 212 E HN 0.401 nan 8.360 nan 0.000 0.450 213 N N 2.764 121.442 118.700 -0.036 0.000 2.401 213 N HA 0.024 4.764 4.740 0.000 0.000 0.255 213 N C -1.589 173.858 175.510 -0.105 0.000 1.110 213 N CA -1.688 51.274 53.050 -0.147 0.000 0.949 213 N CB 1.339 39.594 38.487 -0.385 0.000 1.110 213 N HN -0.133 nan 8.380 nan 0.000 0.490 214 P HA -0.181 nan 4.420 nan 0.000 0.218 214 P C 1.586 178.854 177.300 -0.054 0.000 1.148 214 P CA 0.591 63.663 63.100 -0.047 0.000 0.822 214 P CB 0.497 32.172 31.700 -0.043 0.000 0.784 215 L N -0.671 120.477 121.223 -0.126 0.000 2.017 215 L HA -0.075 4.265 4.340 0.000 0.000 0.208 215 L C 2.644 179.524 176.870 0.016 0.000 1.073 215 L CA 1.759 56.539 54.840 -0.101 0.000 0.745 215 L CB -1.472 40.476 42.059 -0.185 0.000 0.894 215 L HN -0.180 nan 8.230 nan 0.000 0.432 216 F N -0.662 119.217 119.950 -0.118 0.000 2.146 216 F HA -0.171 4.356 4.527 0.000 0.000 0.298 216 F C 2.488 178.244 175.800 -0.073 0.000 1.096 216 F CA 0.328 58.251 58.000 -0.128 0.000 1.275 216 F CB -0.520 38.430 39.000 -0.083 0.000 1.008 216 F HN 0.264 nan 8.300 nan 0.000 0.480 217 A N 0.438 123.361 122.820 0.170 0.000 1.902 217 A HA -0.132 4.188 4.320 0.000 0.000 0.217 217 A C 2.332 179.930 177.584 0.024 0.000 1.181 217 A CA 1.679 53.809 52.037 0.154 0.000 0.623 217 A CB -1.032 18.053 19.000 0.142 0.000 0.818 217 A HN 0.327 nan 8.150 nan 0.000 0.443 218 A N -0.312 122.496 122.820 -0.019 0.000 1.930 218 A HA 0.005 4.325 4.320 0.000 0.000 0.217 218 A C 2.100 179.601 177.584 -0.139 0.000 1.175 218 A CA 1.344 53.328 52.037 -0.089 0.000 0.627 218 A CB -0.516 18.449 19.000 -0.059 0.000 0.815 218 A HN 0.491 nan 8.150 nan 0.000 0.443 219 I N -0.356 120.149 120.570 -0.108 0.000 2.252 219 I HA -0.249 3.921 4.170 0.000 0.000 0.245 219 I C 2.959 178.978 176.117 -0.163 0.000 1.102 219 I CA 1.023 62.240 61.300 -0.139 0.000 1.385 219 I CB -0.297 37.587 38.000 -0.193 0.000 1.064 219 I HN 0.354 nan 8.210 nan 0.000 0.414 220 A N 0.686 123.408 122.820 -0.163 0.000 1.933 220 A HA -0.135 4.185 4.320 0.000 0.000 0.218 220 A C 2.517 179.737 177.584 -0.607 0.000 1.175 220 A CA 1.780 53.699 52.037 -0.197 0.000 0.628 220 A CB -0.736 18.298 19.000 0.057 0.000 0.814 220 A HN 0.430 nan 8.150 nan 0.000 0.444 221 A N 0.017 122.257 122.820 -0.967 0.000 1.873 221 A HA -0.053 4.267 4.320 0.000 0.000 0.215 221 A C 2.104 179.399 177.584 -0.480 0.000 1.186 221 A CA 1.502 52.812 52.037 -1.212 0.000 0.616 221 A CB -0.603 17.887 19.000 -0.850 0.000 0.823 221 A HN 0.476 nan 8.150 nan 0.000 0.442 222 I N -0.166 120.232 120.570 -0.286 0.000 2.286 222 I HA -0.207 3.963 4.170 0.000 0.000 0.248 222 I C 2.625 178.723 176.117 -0.031 0.000 1.115 222 I CA 1.305 62.536 61.300 -0.115 0.000 1.392 222 I CB -0.208 37.740 38.000 -0.086 0.000 1.065 222 I HN 0.222 nan 8.210 nan 0.000 0.418 223 S N 0.153 115.810 115.700 -0.072 0.000 2.355 223 S HA -0.145 4.325 4.470 0.000 0.000 0.222 223 S C 2.229 176.837 174.600 0.014 0.000 1.031 223 S CA 1.564 59.761 58.200 -0.006 0.000 0.993 223 S CB -0.169 63.026 63.200 -0.009 0.000 0.859 223 S HN 0.356 nan 8.310 nan 0.000 0.453 224 S N 0.420 116.104 115.700 -0.027 0.000 2.370 224 S HA -0.118 4.352 4.470 0.000 0.000 0.226 224 S C 1.641 176.280 174.600 0.065 0.000 1.033 224 S CA 1.271 59.492 58.200 0.035 0.000 1.011 224 S CB -0.464 62.788 63.200 0.088 0.000 0.852 224 S HN 0.595 nan 8.310 nan 0.000 0.457 225 Y N 2.234 122.490 120.300 -0.073 0.000 2.145 225 Y HA -0.077 4.473 4.550 0.000 0.000 0.286 225 Y C 2.438 178.326 175.900 -0.021 0.000 1.145 225 Y CA 1.351 59.425 58.100 -0.043 0.000 1.148 225 Y CB -0.978 37.452 38.460 -0.050 0.000 0.981 225 Y HN 0.235 nan 8.280 nan 0.000 0.507 226 G N -0.931 107.931 108.800 0.103 0.000 2.422 226 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 226 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 226 G C 1.700 176.567 174.900 -0.054 0.000 1.146 226 G CA 1.233 46.353 45.100 0.033 0.000 0.769 226 G HN 0.364 nan 8.290 nan 0.000 0.547 227 V N 1.395 121.269 119.914 -0.067 0.000 2.358 227 V HA -0.088 4.032 4.120 0.000 0.000 0.246 227 V C 3.302 179.215 176.094 -0.303 0.000 1.047 227 V CA 1.895 64.080 62.300 -0.192 0.000 1.035 227 V CB -0.715 31.042 31.823 -0.110 0.000 0.658 227 V HN 0.463 nan 8.190 nan 0.000 0.452 228 A N 0.110 122.799 122.820 -0.217 0.000 1.902 228 A HA -0.149 4.171 4.320 0.000 0.000 0.217 228 A C 2.428 179.857 177.584 -0.259 0.000 1.181 228 A CA 2.159 54.054 52.037 -0.235 0.000 0.623 228 A CB -0.803 18.077 19.000 -0.200 0.000 0.818 228 A HN 0.569 nan 8.150 nan 0.000 0.443 229 A N -0.838 121.829 122.820 -0.256 0.000 1.902 229 A HA -0.218 4.102 4.320 0.000 0.000 0.217 229 A C 2.128 179.699 177.584 -0.021 0.000 1.181 229 A CA 1.690 53.663 52.037 -0.105 0.000 0.623 229 A CB -0.554 18.413 19.000 -0.054 0.000 0.818 229 A HN 0.663 nan 8.150 nan 0.000 0.443 230 Q N -0.571 119.146 119.800 -0.138 0.000 2.079 230 Q HA -0.049 4.291 4.340 0.000 0.000 0.200 230 Q C 2.054 177.875 176.000 -0.298 0.000 0.974 230 Q CA 1.295 56.986 55.803 -0.187 0.000 0.840 230 Q CB -0.275 28.285 28.738 -0.296 0.000 0.898 230 Q HN 0.682 nan 8.270 nan 0.000 0.430 231 L N -0.058 120.923 121.223 -0.404 0.000 2.093 231 L HA -0.139 4.201 4.340 0.000 0.000 0.208 231 L C 2.457 179.233 176.870 -0.157 0.000 1.085 231 L CA 0.787 55.438 54.840 -0.314 0.000 0.755 231 L CB -0.521 41.343 42.059 -0.325 0.000 0.904 231 L HN 0.206 nan 8.230 nan 0.000 0.435 232 A N 0.144 122.885 122.820 -0.132 0.000 1.898 232 A HA -0.140 4.180 4.320 0.000 0.000 0.216 232 A C 2.544 180.161 177.584 0.055 0.000 1.181 232 A CA 1.583 53.571 52.037 -0.081 0.000 0.620 232 A CB -0.618 18.241 19.000 -0.234 0.000 0.819 232 A HN 0.381 nan 8.150 nan 0.000 0.442 233 A N -0.551 122.300 122.820 0.053 0.000 1.933 233 A HA -0.220 4.100 4.320 0.000 0.000 0.218 233 A C 2.116 179.639 177.584 -0.103 0.000 1.175 233 A CA 1.641 53.584 52.037 -0.158 0.000 0.628 233 A CB -0.548 17.994 19.000 -0.763 0.000 0.814 233 A HN 0.675 nan 8.150 nan 0.000 0.444 234 Q N -0.864 118.900 119.800 -0.059 0.000 2.050 234 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 234 Q C 2.268 178.269 176.000 0.002 0.000 0.980 234 Q CA 1.416 57.215 55.803 -0.005 0.000 0.840 234 Q CB -0.229 28.524 28.738 0.026 0.000 0.898 234 Q HN 0.661 nan 8.270 nan 0.000 0.424 235 Q N -0.236 119.561 119.800 -0.005 0.000 2.167 235 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 235 Q C 2.041 178.048 176.000 0.012 0.000 0.970 235 Q CA 1.415 57.218 55.803 0.001 0.000 0.855 235 Q CB -0.098 28.631 28.738 -0.015 0.000 0.911 235 Q HN 0.394 nan 8.270 nan 0.000 0.438 236 T N 0.660 115.231 114.554 0.029 0.000 2.812 236 T HA 0.026 4.376 4.350 0.000 0.000 0.264 236 T C 1.309 176.023 174.700 0.024 0.000 1.042 236 T CA 1.051 63.180 62.100 0.049 0.000 1.140 236 T CB -0.208 68.736 68.868 0.126 0.000 0.870 236 T HN 0.526 nan 8.240 nan 0.000 0.445 237 A N 2.140 124.964 122.820 0.006 0.000 5.236 237 A HA -0.345 3.975 4.320 0.000 0.000 0.326 237 A C 1.240 178.828 177.584 0.007 0.000 1.825 237 A CA 2.215 54.256 52.037 0.007 0.000 0.710 237 A CB -1.754 17.255 19.000 0.015 0.000 1.383 237 A HN 0.688 nan 8.150 nan 0.000 0.386 238 D N -0.222 120.186 120.400 0.012 0.000 2.339 238 D HA 0.241 4.881 4.640 0.000 0.000 0.217 238 D C 1.194 177.501 176.300 0.012 0.000 1.050 238 D CA 0.888 54.895 54.000 0.011 0.000 0.856 238 D CB 0.068 40.875 40.800 0.012 0.000 0.922 238 D HN 0.674 nan 8.370 nan 0.000 0.518 239 K N 0.323 120.733 120.400 0.017 0.000 2.026 239 K HA 0.202 4.522 4.320 0.000 0.000 0.208 239 K C 1.058 177.672 176.600 0.023 0.000 1.048 239 K CA 1.180 57.479 56.287 0.021 0.000 0.929 239 K CB -0.146 32.370 32.500 0.026 0.000 0.713 239 K HN 0.327 nan 8.250 nan 0.000 0.439 240 G N -0.828 107.990 108.800 0.030 0.000 2.347 240 G HA2 -0.095 3.865 3.960 0.000 0.000 0.477 240 G HA3 -0.095 3.865 3.960 0.000 0.000 0.477 240 G C -2.582 172.354 174.900 0.059 0.000 1.349 240 G CA -0.562 44.555 45.100 0.028 0.000 1.000 240 G HN -0.148 nan 8.290 nan 0.000 0.605 241 P HA -0.014 nan 4.420 nan 0.000 0.222 241 P C 1.791 179.154 177.300 0.105 0.000 1.147 241 P CA 1.905 65.058 63.100 0.089 0.000 0.790 241 P CB -0.100 31.623 31.700 0.037 0.000 0.780 242 G N 0.348 109.183 108.800 0.059 0.000 2.394 242 G HA2 -0.178 3.782 3.960 0.000 0.000 0.214 242 G HA3 -0.178 3.782 3.960 0.000 0.000 0.214 242 G C 1.772 176.700 174.900 0.046 0.000 1.176 242 G CA 0.687 45.809 45.100 0.037 0.000 0.786 242 G HN 0.218 nan 8.290 nan 0.000 0.533 243 S N 0.247 115.981 115.700 0.057 0.000 2.399 243 S HA -0.072 4.398 4.470 0.000 0.000 0.231 243 S C 1.852 176.490 174.600 0.064 0.000 1.022 243 S CA 0.923 59.152 58.200 0.048 0.000 0.983 243 S CB -0.315 62.913 63.200 0.046 0.000 0.803 243 S HN 0.398 nan 8.310 nan 0.000 0.480 244 F N 2.452 122.384 119.950 -0.031 0.000 2.146 244 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 244 F C 2.488 178.278 175.800 -0.017 0.000 1.096 244 F CA 1.610 59.585 58.000 -0.042 0.000 1.275 244 F CB -0.585 38.384 39.000 -0.051 0.000 1.008 244 F HN 0.164 nan 8.300 nan 0.000 0.480 245 Q N 0.269 120.035 119.800 -0.057 0.000 2.061 245 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 245 Q C 2.149 178.096 176.000 -0.089 0.000 0.984 245 Q CA 2.155 57.895 55.803 -0.104 0.000 0.846 245 Q CB -0.191 28.516 28.738 -0.050 0.000 0.902 245 Q HN 0.409 nan 8.270 nan 0.000 0.421 246 I N 1.075 121.608 120.570 -0.063 0.000 2.252 246 I HA -0.189 3.981 4.170 0.000 0.000 0.245 246 I C 2.286 178.340 176.117 -0.105 0.000 1.102 246 I CA 1.177 62.450 61.300 -0.045 0.000 1.385 246 I CB -1.239 36.748 38.000 -0.021 0.000 1.064 246 I HN 0.270 nan 8.210 nan 0.000 0.414 247 E N 0.637 120.737 120.200 -0.166 0.000 2.150 247 E HA -0.180 4.170 4.350 0.000 0.000 0.193 247 E C 2.134 178.563 176.600 -0.286 0.000 0.985 247 E CA 0.673 56.957 56.400 -0.192 0.000 0.814 247 E CB -0.300 29.304 29.700 -0.159 0.000 0.752 247 E HN 0.317 nan 8.360 nan 0.000 0.466 248 L N 0.594 121.539 121.223 -0.463 0.000 2.046 248 L HA -0.137 4.203 4.340 0.000 0.000 0.208 248 L C 2.204 178.933 176.870 -0.235 0.000 1.077 248 L CA 1.466 56.031 54.840 -0.458 0.000 0.747 248 L CB -0.589 41.127 42.059 -0.571 0.000 0.896 248 L HN 0.090 nan 8.230 nan 0.000 0.432 249 L N -0.403 120.732 121.223 -0.147 0.000 2.046 249 L HA -0.210 4.130 4.340 0.000 0.000 0.208 249 L C 2.365 179.178 176.870 -0.093 0.000 1.077 249 L CA 1.129 55.908 54.840 -0.100 0.000 0.747 249 L CB -0.858 41.173 42.059 -0.046 0.000 0.896 249 L HN 0.376 nan 8.230 nan 0.000 0.432 250 N N 0.124 118.766 118.700 -0.096 0.000 2.058 250 N HA -0.154 4.586 4.740 0.000 0.000 0.191 250 N C 1.772 177.231 175.510 -0.084 0.000 1.037 250 N CA 1.144 54.147 53.050 -0.078 0.000 0.848 250 N CB -0.198 38.245 38.487 -0.073 0.000 1.021 250 N HN 0.184 nan 8.380 nan 0.000 0.422 251 K N 1.072 121.402 120.400 -0.117 0.000 2.148 251 K HA 0.040 4.360 4.320 0.000 0.000 0.204 251 K C 2.118 178.660 176.600 -0.097 0.000 1.050 251 K CA 0.279 56.496 56.287 -0.116 0.000 0.942 251 K CB -0.557 31.847 32.500 -0.160 0.000 0.724 251 K HN 0.268 nan 8.250 nan 0.000 0.446 252 L N 0.741 121.906 121.223 -0.097 0.000 2.191 252 L HA -0.148 4.192 4.340 0.000 0.000 0.212 252 L C 2.517 179.370 176.870 -0.027 0.000 1.103 252 L CA 1.019 55.828 54.840 -0.052 0.000 0.769 252 L CB -0.273 41.760 42.059 -0.045 0.000 0.908 252 L HN 0.146 nan 8.230 nan 0.000 0.438 253 S N -1.211 114.465 115.700 -0.040 0.000 2.441 253 S HA -0.093 4.377 4.470 0.000 0.000 0.224 253 S C 1.942 176.527 174.600 -0.024 0.000 1.043 253 S CA 1.165 59.349 58.200 -0.028 0.000 0.948 253 S CB -0.012 63.169 63.200 -0.032 0.000 0.810 253 S HN 0.564 nan 8.310 nan 0.000 0.504 254 T N -0.761 113.774 114.554 -0.033 0.000 3.044 254 T HA 0.291 4.641 4.350 0.000 0.000 0.250 254 T C 0.642 175.328 174.700 -0.022 0.000 1.081 254 T CA 0.093 62.178 62.100 -0.026 0.000 1.040 254 T CB -0.341 68.510 68.868 -0.030 0.000 0.962 254 T HN 0.153 nan 8.240 nan 0.000 0.506 255 V N 4.255 124.151 119.914 -0.030 0.000 2.673 255 V HA 0.393 4.513 4.120 0.000 0.000 0.303 255 V C 0.649 176.747 176.094 0.006 0.000 1.046 255 V CA 0.479 62.763 62.300 -0.026 0.000 1.126 255 V CB 0.563 32.361 31.823 -0.041 0.000 0.934 255 V HN 0.804 nan 8.190 nan 0.000 0.487 256 T N 2.285 116.852 114.554 0.021 0.000 2.937 256 T HA 0.456 4.806 4.350 0.000 0.000 0.283 256 T C 0.873 175.605 174.700 0.054 0.000 1.012 256 T CA -0.265 61.857 62.100 0.035 0.000 0.997 256 T CB 1.359 70.249 68.868 0.037 0.000 1.136 256 T HN 0.689 nan 8.240 nan 0.000 0.551 257 E N -0.142 120.089 120.200 0.051 0.000 2.110 257 E HA -0.221 4.129 4.350 0.000 0.000 0.193 257 E C 2.130 178.772 176.600 0.070 0.000 0.988 257 E CA 1.182 57.618 56.400 0.059 0.000 0.804 257 E CB -0.071 29.656 29.700 0.045 0.000 0.745 257 E HN 0.768 nan 8.360 nan 0.000 0.458 258 Q N 0.824 120.665 119.800 0.068 0.000 2.084 258 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 258 Q C 1.509 177.585 176.000 0.127 0.000 0.978 258 Q CA 1.540 57.392 55.803 0.080 0.000 0.844 258 Q CB 0.149 28.927 28.738 0.067 0.000 0.898 258 Q HN 0.173 nan 8.270 nan 0.000 0.426 259 D N -0.228 120.257 120.400 0.141 0.000 2.104 259 D HA -0.155 4.485 4.640 0.000 0.000 0.194 259 D C 1.993 178.456 176.300 0.272 0.000 0.994 259 D CA 1.391 55.529 54.000 0.229 0.000 0.830 259 D CB -0.196 40.665 40.800 0.101 0.000 0.959 259 D HN 0.160 nan 8.370 nan 0.000 0.452 260 V N 1.213 121.222 119.914 0.159 0.000 2.343 260 V HA -0.256 3.864 4.120 0.000 0.000 0.247 260 V C 2.509 178.698 176.094 0.159 0.000 1.051 260 V CA 1.603 63.995 62.300 0.152 0.000 1.036 260 V CB -0.554 31.334 31.823 0.108 0.000 0.654 260 V HN 0.223 nan 8.190 nan 0.000 0.451 261 Q N -0.279 119.596 119.800 0.125 0.000 2.124 261 Q HA -0.269 4.071 4.340 0.000 0.000 0.202 261 Q C 2.313 178.368 176.000 0.092 0.000 0.977 261 Q CA 1.898 57.755 55.803 0.091 0.000 0.850 261 Q CB -0.167 28.610 28.738 0.064 0.000 0.901 261 Q HN 0.769 nan 8.270 nan 0.000 0.429 262 E N -0.447 119.825 120.200 0.120 0.000 2.158 262 E HA -0.153 4.197 4.350 0.000 0.000 0.191 262 E C 1.161 177.759 176.600 -0.004 0.000 0.982 262 E CA 0.645 57.069 56.400 0.040 0.000 0.823 262 E CB 0.124 29.837 29.700 0.023 0.000 0.766 262 E HN 0.376 nan 8.360 nan 0.000 0.468 263 W N 0.863 122.180 121.300 0.029 0.000 2.683 263 W HA 0.399 5.059 4.660 0.000 0.000 0.267 263 W C 0.757 177.302 176.519 0.042 0.000 1.243 263 W CA 0.169 57.535 57.345 0.035 0.000 1.380 263 W CB 0.034 29.517 29.460 0.037 0.000 1.063 263 W HN -0.060 nan 8.180 nan 0.000 0.599 264 A N 1.057 124.036 122.820 0.265 0.000 2.548 264 A HA 0.306 4.626 4.320 0.000 0.000 0.247 264 A C 0.032 177.703 177.584 0.145 0.000 1.067 264 A CA 0.685 52.829 52.037 0.178 0.000 0.757 264 A CB -0.189 18.885 19.000 0.122 0.000 0.996 264 A HN 0.045 nan 8.150 nan 0.000 0.504 265 T N 4.468 119.118 114.554 0.162 0.000 3.053 265 T HA 0.482 4.832 4.350 0.000 0.000 0.363 265 T C -0.240 174.581 174.700 0.202 0.000 1.239 265 T CA 0.135 62.336 62.100 0.168 0.000 1.071 265 T CB -0.370 68.615 68.868 0.196 0.000 1.089 265 T HN 0.467 nan 8.240 nan 0.000 0.527 266 I N 2.650 123.319 120.570 0.165 0.000 2.378 266 I HA 0.456 4.626 4.170 0.000 0.000 0.291 266 I C 0.161 176.405 176.117 0.212 0.000 0.992 266 I CA -0.736 60.676 61.300 0.187 0.000 1.154 266 I CB 1.805 39.888 38.000 0.138 0.000 1.315 266 I HN 0.479 nan 8.210 nan 0.000 0.448 267 E N 6.510 126.860 120.200 0.250 0.000 2.241 267 E HA 0.398 4.748 4.350 0.000 0.000 0.263 267 E C -0.933 175.709 176.600 0.070 0.000 0.882 267 E CA -0.966 55.535 56.400 0.168 0.000 0.769 267 E CB 1.791 31.606 29.700 0.191 0.000 1.185 267 E HN 0.438 nan 8.360 nan 0.000 0.415 268 R N 2.995 123.428 120.500 -0.113 0.000 2.441 268 R HA 0.330 4.670 4.340 0.000 0.000 0.284 268 R C -1.053 175.115 176.300 -0.220 0.000 1.070 268 R CA -0.143 55.679 56.100 -0.464 0.000 1.047 268 R CB 0.956 30.948 30.300 -0.514 0.000 1.016 268 R HN 0.337 nan 8.270 nan 0.000 0.477 269 V N 0.000 119.786 119.914 -0.214 0.000 2.409 269 V HA 0.000 4.120 4.120 0.000 0.000 0.244 269 V CA 0.000 62.249 62.300 -0.085 0.000 1.235 269 V CB 0.000 31.803 31.823 -0.034 0.000 1.184 269 V HN 0.000 nan 8.190 nan 0.000 0.556