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 2rde_1_B DATA FIRST_RESID 23 DATA SEQUENCE TVSTINSTDA LAMVEHSSEL TLSITTPVGT KFVCRTPFIG THTDKFLLVE DATA SEQUENCE MPKISADDLQ YFFQEGFWMN IRAISPRGEG ALIHFRSQLM HILQEPVPMA DATA SEQUENCE FLSIPNTMQV SQLRKEPRFE LNLAGKVLFD EHRGDCELRD LSRSGCRFIT DATA SEQUENCE PPLGKTYQVG DLVALEIFSD LRGTKTFPPL TGKICNLQRS LHHARYGLEF DATA SEQUENCE NEEGRNNAKN LLAQLKFNGT KLTLN 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 23 T HA 0.000 nan 4.350 nan 0.000 0.228 23 T C 0.000 174.701 174.700 0.002 0.000 1.109 23 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 23 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 24 V N 4.506 124.423 119.914 0.005 0.000 2.694 24 V HA 0.516 4.665 4.120 0.048 0.000 0.306 24 V C -0.075 176.023 176.094 0.007 0.000 1.054 24 V CA 1.293 63.598 62.300 0.009 0.000 1.161 24 V CB 0.780 32.609 31.823 0.010 0.000 0.916 24 V HN 0.751 nan 8.190 nan 0.000 0.490 25 S N 3.858 119.563 115.700 0.010 0.000 2.638 25 S HA 0.614 5.113 4.470 0.048 0.000 0.274 25 S C -0.698 173.908 174.600 0.010 0.000 1.157 25 S CA -0.760 57.444 58.200 0.007 0.000 0.826 25 S CB 2.051 65.253 63.200 0.004 0.000 1.139 25 S HN 0.726 nan 8.310 nan 0.000 0.474 26 T N 2.136 116.694 114.554 0.005 0.000 2.794 26 T HA 0.669 5.048 4.350 0.048 0.000 0.280 26 T C -0.701 174.000 174.700 0.001 0.000 0.987 26 T CA -0.487 61.616 62.100 0.005 0.000 0.993 26 T CB 0.466 69.335 68.868 0.002 0.000 0.939 26 T HN 0.539 nan 8.240 nan 0.000 0.449 27 I N 3.021 123.589 120.570 -0.002 0.000 2.730 27 I HA 0.331 4.530 4.170 0.048 0.000 0.298 27 I C 0.147 176.251 176.117 -0.023 0.000 1.089 27 I CA -1.411 59.882 61.300 -0.011 0.000 1.041 27 I CB 1.852 39.845 38.000 -0.010 0.000 1.235 27 I HN 0.740 nan 8.210 nan 0.000 0.423 28 N N 2.068 120.754 118.700 -0.024 0.000 2.454 28 N HA 0.031 4.800 4.740 0.048 0.000 0.254 28 N C 0.632 176.108 175.510 -0.057 0.000 1.228 28 N CA -0.012 53.018 53.050 -0.033 0.000 0.900 28 N CB 0.723 39.195 38.487 -0.024 0.000 1.089 28 N HN 0.441 nan 8.380 nan 0.000 0.449 29 S N 1.148 116.798 115.700 -0.083 0.000 2.370 29 S HA -0.191 4.308 4.470 0.048 0.000 0.226 29 S C 1.512 176.049 174.600 -0.104 0.000 1.033 29 S CA 1.697 59.812 58.200 -0.140 0.000 1.011 29 S CB -0.615 62.482 63.200 -0.171 0.000 0.852 29 S HN 0.781 nan 8.310 nan 0.000 0.457 30 T N 2.206 116.725 114.554 -0.058 0.000 2.652 30 T HA -0.127 4.252 4.350 0.048 0.000 0.267 30 T C 1.434 176.122 174.700 -0.020 0.000 1.039 30 T CA 1.561 63.644 62.100 -0.028 0.000 1.153 30 T CB -0.526 68.334 68.868 -0.013 0.000 0.863 30 T HN 0.347 nan 8.240 nan 0.000 0.428 31 D N 1.087 121.474 120.400 -0.022 0.000 2.144 31 D HA 0.042 4.711 4.640 0.048 0.000 0.200 31 D C 2.331 178.620 176.300 -0.017 0.000 0.978 31 D CA 1.088 55.081 54.000 -0.012 0.000 0.833 31 D CB -0.439 40.355 40.800 -0.010 0.000 0.961 31 D HN 0.405 nan 8.370 nan 0.000 0.470 32 A N 0.775 123.571 122.820 -0.041 0.000 1.873 32 A HA -0.083 4.266 4.320 0.048 0.000 0.215 32 A C 2.337 179.887 177.584 -0.056 0.000 1.186 32 A CA 0.782 52.790 52.037 -0.049 0.000 0.616 32 A CB -0.760 18.193 19.000 -0.077 0.000 0.823 32 A HN 0.193 nan 8.150 nan 0.000 0.442 33 L N -0.717 120.458 121.223 -0.080 0.000 2.275 33 L HA -0.130 4.239 4.340 0.048 0.000 0.215 33 L C 2.877 179.772 176.870 0.041 0.000 1.119 33 L CA 0.700 55.503 54.840 -0.062 0.000 0.790 33 L CB -0.424 41.599 42.059 -0.061 0.000 0.919 33 L HN 0.453 nan 8.230 nan 0.000 0.443 34 A N -0.308 122.536 122.820 0.039 0.000 2.121 34 A HA -0.148 4.201 4.320 0.048 0.000 0.218 34 A C 2.204 179.825 177.584 0.062 0.000 1.154 34 A CA 1.203 53.278 52.037 0.064 0.000 0.679 34 A CB -0.360 18.664 19.000 0.041 0.000 0.795 34 A HN 0.401 nan 8.150 nan 0.000 0.458 35 M N -0.635 118.987 119.600 0.037 0.000 2.447 35 M HA 0.055 4.564 4.480 0.048 0.000 0.264 35 M C -0.078 176.247 176.300 0.041 0.000 1.095 35 M CA 0.353 55.670 55.300 0.029 0.000 1.125 35 M CB 0.145 32.749 32.600 0.008 0.000 1.389 35 M HN 0.053 nan 8.290 nan 0.000 0.459 36 V N 1.683 121.631 119.914 0.056 0.000 2.498 36 V HA 0.104 4.253 4.120 0.048 0.000 0.279 36 V C 0.163 176.385 176.094 0.213 0.000 1.048 36 V CA -0.612 61.735 62.300 0.078 0.000 0.967 36 V CB 0.970 32.755 31.823 -0.063 0.000 0.988 36 V HN 0.220 nan 8.190 nan 0.000 0.473 37 E N 2.810 123.107 120.200 0.162 0.000 2.313 37 E HA 0.253 4.632 4.350 0.048 0.000 0.276 37 E C -0.271 176.444 176.600 0.192 0.000 1.031 37 E CA -0.470 55.997 56.400 0.111 0.000 0.857 37 E CB 0.627 30.317 29.700 -0.017 0.000 1.040 37 E HN 0.907 nan 8.360 nan 0.000 0.408 38 H N 0.578 119.713 119.070 0.108 0.000 2.897 38 H HA 0.094 4.679 4.556 0.047 0.000 0.347 38 H C 0.285 175.590 175.328 -0.038 0.000 1.068 38 H CA 0.206 56.185 56.048 -0.114 0.000 1.426 38 H CB 0.794 30.415 29.762 -0.234 0.000 1.410 38 H HN 0.510 nan 8.280 nan 0.000 0.597 39 S N -0.355 115.377 115.700 0.053 0.000 2.488 39 S HA -0.258 4.241 4.470 0.048 0.000 0.258 39 S C 0.483 175.122 174.600 0.064 0.000 1.281 39 S CA 0.936 59.169 58.200 0.055 0.000 1.334 39 S CB -2.111 61.112 63.200 0.039 0.000 1.647 39 S HN 1.237 nan 8.310 nan 0.000 0.635 40 S N 1.237 117.011 115.700 0.124 0.000 2.585 40 S HA 0.515 5.014 4.470 0.048 0.000 0.273 40 S C -0.249 174.420 174.600 0.114 0.000 1.339 40 S CA -0.512 57.748 58.200 0.099 0.000 1.028 40 S CB 1.211 64.471 63.200 0.100 0.000 0.906 40 S HN 0.420 nan 8.310 nan 0.000 0.528 41 E N 0.916 121.143 120.200 0.045 0.000 2.316 41 E HA 0.334 4.712 4.350 0.048 0.000 0.275 41 E C -0.953 175.654 176.600 0.011 0.000 1.029 41 E CA -0.350 56.064 56.400 0.023 0.000 0.871 41 E CB 0.383 30.072 29.700 -0.018 0.000 1.022 41 E HN 0.586 nan 8.360 nan 0.000 0.418 42 L N 3.097 124.327 121.223 0.012 0.000 2.334 42 L HA 0.395 4.764 4.340 0.048 0.000 0.273 42 L C -0.163 176.671 176.870 -0.060 0.000 1.013 42 L CA -0.819 54.006 54.840 -0.025 0.000 0.816 42 L CB 2.144 44.206 42.059 0.005 0.000 1.278 42 L HN 0.508 nan 8.230 nan 0.000 0.431 43 T N 3.421 117.914 114.554 -0.101 0.000 2.756 43 T HA 0.502 4.881 4.350 0.048 0.000 0.290 43 T C -0.493 174.133 174.700 -0.124 0.000 0.985 43 T CA -0.413 61.614 62.100 -0.122 0.000 0.955 43 T CB 0.842 69.621 68.868 -0.147 0.000 0.930 43 T HN 0.060 nan 8.240 nan 0.000 0.451 44 L N 3.446 124.613 121.223 -0.093 0.000 2.265 44 L HA 0.449 4.818 4.340 0.048 0.000 0.289 44 L C 0.348 177.187 176.870 -0.051 0.000 1.033 44 L CA -0.125 54.690 54.840 -0.041 0.000 0.814 44 L CB 1.424 43.514 42.059 0.051 0.000 1.203 44 L HN 0.550 nan 8.230 nan 0.000 0.423 45 S N 5.031 120.719 115.700 -0.020 0.000 2.532 45 S HA 0.586 5.085 4.470 0.048 0.000 0.318 45 S C 0.020 174.669 174.600 0.082 0.000 1.083 45 S CA -0.419 57.777 58.200 -0.007 0.000 1.131 45 S CB 0.208 63.402 63.200 -0.009 0.000 0.973 45 S HN 0.341 nan 8.310 nan 0.000 0.468 46 I N 2.540 123.191 120.570 0.136 0.000 2.385 46 I HA 0.309 4.508 4.170 0.048 0.000 0.294 46 I C 0.137 176.391 176.117 0.229 0.000 0.988 46 I CA -0.229 61.217 61.300 0.243 0.000 1.265 46 I CB 1.538 39.773 38.000 0.390 0.000 1.388 46 I HN 0.336 nan 8.210 nan 0.000 0.480 47 T N 3.709 118.391 114.554 0.213 0.000 2.991 47 T HA 0.200 4.579 4.350 0.048 0.000 0.347 47 T C 0.245 175.003 174.700 0.095 0.000 1.122 47 T CA -0.671 61.521 62.100 0.154 0.000 1.062 47 T CB 0.571 69.495 68.868 0.093 0.000 1.043 47 T HN 0.794 nan 8.240 nan 0.000 0.491 48 T N 1.703 116.316 114.554 0.098 0.000 2.788 48 T HA 0.093 4.472 4.350 0.048 0.000 0.333 48 T C -1.139 173.406 174.700 -0.259 0.000 1.090 48 T CA -0.932 61.033 62.100 -0.226 0.000 1.094 48 T CB 0.181 68.969 68.868 -0.133 0.000 0.999 48 T HN 0.197 nan 8.240 nan 0.000 0.549 49 P HA 0.034 nan 4.420 nan 0.000 0.239 49 P C 1.264 178.484 177.300 -0.133 0.000 1.184 49 P CA 0.174 63.128 63.100 -0.243 0.000 0.760 49 P CB -0.116 31.416 31.700 -0.280 0.000 0.884 50 V N -0.574 119.274 119.914 -0.109 0.000 2.426 50 V HA 0.236 4.385 4.120 0.048 0.000 0.242 50 V C 2.042 178.133 176.094 -0.006 0.000 1.036 50 V CA 1.861 64.138 62.300 -0.038 0.000 1.044 50 V CB -0.915 30.906 31.823 -0.003 0.000 0.688 50 V HN 0.330 nan 8.190 nan 0.000 0.462 51 G N -0.675 108.132 108.800 0.012 0.000 2.370 51 G HA2 -0.148 3.841 3.960 0.048 0.000 0.174 51 G HA3 -0.148 3.841 3.960 0.048 0.000 0.174 51 G C 0.273 175.226 174.900 0.089 0.000 1.002 51 G CA 0.040 45.161 45.100 0.036 0.000 0.730 51 G HN 0.369 nan 8.290 nan 0.000 0.497 52 T N 2.415 117.053 114.554 0.141 0.000 2.888 52 T HA 0.451 4.830 4.350 0.048 0.000 0.301 52 T C 0.247 175.118 174.700 0.284 0.000 1.001 52 T CA 0.444 62.698 62.100 0.257 0.000 1.147 52 T CB 1.187 70.300 68.868 0.408 0.000 0.931 52 T HN 0.301 nan 8.240 nan 0.000 0.541 53 K N 1.989 122.519 120.400 0.218 0.000 2.164 53 K HA 0.646 4.995 4.320 0.048 0.000 0.258 53 K C -1.096 175.534 176.600 0.050 0.000 0.951 53 K CA -0.725 55.645 56.287 0.139 0.000 0.844 53 K CB 1.628 34.175 32.500 0.078 0.000 1.099 53 K HN 0.467 nan 8.250 nan 0.000 0.435 54 F N 1.443 121.243 119.950 -0.251 0.000 2.591 54 F HA 0.404 4.961 4.527 0.049 0.000 0.309 54 F C -1.572 174.096 175.800 -0.220 0.000 1.098 54 F CA -0.888 56.825 58.000 -0.478 0.000 0.937 54 F CB 1.555 39.866 39.000 -1.147 0.000 1.250 54 F HN 0.160 nan 8.300 nan 0.000 0.447 55 V N 5.224 124.595 119.914 -0.905 0.000 2.407 55 V HA 0.557 4.706 4.120 0.048 0.000 0.291 55 V C -0.477 175.109 176.094 -0.847 0.000 1.018 55 V CA -0.608 61.305 62.300 -0.644 0.000 0.842 55 V CB 1.123 32.728 31.823 -0.364 0.000 0.996 55 V HN 1.076 nan 8.190 nan 0.000 0.426 56 C N 4.041 123.011 119.300 -0.550 0.000 3.154 56 C HA 0.930 5.419 4.460 0.048 0.000 0.312 56 C C -0.630 174.239 174.990 -0.202 0.000 1.349 56 C CA -1.140 57.648 59.018 -0.383 0.000 1.518 56 C CB 2.115 29.697 27.740 -0.265 0.000 1.934 56 C HN 0.878 nan 8.230 nan 0.000 0.462 57 R N 0.295 120.705 120.500 -0.149 0.000 2.750 57 R HA 0.858 5.227 4.340 0.048 0.000 0.281 57 R C -0.860 175.393 176.300 -0.078 0.000 0.972 57 R CA -0.146 55.892 56.100 -0.102 0.000 0.912 57 R CB 2.170 32.411 30.300 -0.098 0.000 1.187 57 R HN 0.955 nan 8.270 nan 0.000 0.464 58 T N 1.762 116.289 114.554 -0.045 0.000 2.885 58 T HA 0.409 4.788 4.350 0.048 0.000 0.322 58 T C -2.880 171.833 174.700 0.023 0.000 1.387 58 T CA -1.782 60.302 62.100 -0.027 0.000 1.041 58 T CB 1.915 70.758 68.868 -0.043 0.000 1.287 58 T HN 0.217 nan 8.240 nan 0.000 0.491 59 P HA 0.286 nan 4.420 nan 0.000 0.271 59 P C -1.174 176.216 177.300 0.151 0.000 1.216 59 P CA -0.359 62.784 63.100 0.072 0.000 0.771 59 P CB 0.093 31.810 31.700 0.029 0.000 0.864 60 F N 4.388 124.353 119.950 0.025 0.000 2.438 60 F HA 0.263 4.801 4.527 0.018 0.000 0.356 60 F C 0.682 176.514 175.800 0.054 0.000 1.099 60 F CA -0.387 57.643 58.000 0.049 0.000 1.185 60 F CB 0.019 39.059 39.000 0.067 0.000 1.115 60 F HN 0.269 nan 8.300 nan 0.000 0.526 61 I N 3.830 124.255 120.570 -0.243 0.000 2.364 61 I HA 0.296 4.495 4.170 0.048 0.000 0.241 61 I C 1.389 177.064 176.117 -0.738 0.000 1.082 61 I CA 0.902 61.982 61.300 -0.366 0.000 1.401 61 I CB -0.462 37.418 38.000 -0.199 0.000 1.126 61 I HN 0.775 nan 8.210 nan 0.000 0.429 62 G N -0.051 108.276 108.800 -0.788 0.000 2.336 62 G HA2 0.330 4.319 3.960 0.048 0.000 0.286 62 G HA3 0.330 4.319 3.960 0.048 0.000 0.286 62 G C -1.141 173.758 174.900 -0.002 0.000 1.269 62 G CA 0.024 44.747 45.100 -0.628 0.000 0.873 62 G HN 0.157 nan 8.290 nan 0.000 0.494 63 T N -2.684 111.927 114.554 0.095 0.000 2.900 63 T HA 0.660 5.039 4.350 0.048 0.000 0.295 63 T C -1.136 173.658 174.700 0.158 0.000 1.044 63 T CA -0.654 61.565 62.100 0.197 0.000 0.995 63 T CB 2.158 71.154 68.868 0.214 0.000 1.072 63 T HN 0.868 nan 8.240 nan 0.000 0.473 64 H N 3.034 122.198 119.070 0.156 0.000 2.556 64 H HA 0.383 4.970 4.556 0.051 0.000 0.310 64 H C 1.181 176.572 175.328 0.105 0.000 1.057 64 H CA 1.018 57.154 56.048 0.145 0.000 1.264 64 H CB 0.576 30.485 29.762 0.245 0.000 1.404 64 H HN 1.256 nan 8.280 nan 0.000 0.462 65 T N 2.313 116.909 114.554 0.071 0.000 12.488 65 T HA -0.334 4.045 4.350 0.048 0.000 0.373 65 T C 0.768 175.524 174.700 0.093 0.000 1.479 65 T CA 1.550 63.710 62.100 0.099 0.000 2.093 65 T CB -1.060 67.925 68.868 0.194 0.000 2.477 65 T HN 0.747 nan 8.240 nan 0.000 0.344 66 D N 0.434 120.873 120.400 0.065 0.000 2.593 66 D HA 0.289 4.958 4.640 0.048 0.000 0.241 66 D C 1.125 177.403 176.300 -0.036 0.000 1.257 66 D CA -0.418 53.593 54.000 0.017 0.000 0.828 66 D CB 0.306 41.104 40.800 -0.003 0.000 1.049 66 D HN 0.703 nan 8.370 nan 0.000 0.490 67 K N -0.434 119.942 120.400 -0.040 0.000 2.102 67 K HA 0.179 4.528 4.320 0.048 0.000 0.206 67 K C -0.078 176.250 176.600 -0.453 0.000 1.031 67 K CA 0.642 56.741 56.287 -0.313 0.000 0.962 67 K CB 0.409 32.705 32.500 -0.341 0.000 0.811 67 K HN -0.022 nan 8.250 nan 0.000 0.453 68 F N 0.332 120.397 119.950 0.192 0.000 2.577 68 F HA 0.336 4.890 4.527 0.045 0.000 0.318 68 F C -0.603 175.322 175.800 0.208 0.000 1.065 68 F CA -1.338 56.797 58.000 0.225 0.000 0.929 68 F CB 1.208 40.432 39.000 0.373 0.000 1.237 68 F HN -0.159 nan 8.300 nan 0.000 0.468 69 L N 3.540 125.013 121.223 0.417 0.000 2.272 69 L HA 0.629 4.998 4.340 0.048 0.000 0.289 69 L C -1.429 175.580 176.870 0.231 0.000 1.032 69 L CA -0.419 54.618 54.840 0.329 0.000 0.810 69 L CB 0.428 42.675 42.059 0.312 0.000 1.205 69 L HN 0.395 nan 8.230 nan 0.000 0.422 70 L N 6.513 127.819 121.223 0.139 0.000 2.289 70 L HA 0.738 5.107 4.340 0.048 0.000 0.285 70 L C -0.191 176.692 176.870 0.022 0.000 1.049 70 L CA -0.279 54.495 54.840 -0.109 0.000 0.804 70 L CB 1.705 43.603 42.059 -0.269 0.000 1.195 70 L HN 0.554 nan 8.230 nan 0.000 0.428 71 V N -0.603 119.305 119.914 -0.010 0.000 3.078 71 V HA 0.650 4.798 4.120 0.048 0.000 0.311 71 V C -0.343 175.763 176.094 0.020 0.000 1.138 71 V CA -0.938 61.407 62.300 0.074 0.000 1.007 71 V CB 1.902 33.823 31.823 0.163 0.000 1.045 71 V HN 0.723 nan 8.190 nan 0.000 0.432 72 E N 2.891 123.102 120.200 0.019 0.000 2.373 72 E HA 0.385 4.764 4.350 0.048 0.000 0.263 72 E C -0.356 176.240 176.600 -0.006 0.000 1.073 72 E CA -0.755 55.643 56.400 -0.003 0.000 0.894 72 E CB 0.748 30.439 29.700 -0.015 0.000 1.008 72 E HN 0.615 nan 8.360 nan 0.000 0.420 73 M N 2.607 122.196 119.600 -0.019 0.000 2.238 73 M HA 0.151 4.660 4.480 0.048 0.000 0.350 73 M C -2.153 174.049 176.300 -0.164 0.000 1.321 73 M CA -2.058 53.187 55.300 -0.092 0.000 1.097 73 M CB -0.682 31.895 32.600 -0.038 0.000 1.713 73 M HN 0.121 nan 8.290 nan 0.000 0.455 74 P HA 0.019 nan 4.420 nan 0.000 0.265 74 P C -0.557 176.662 177.300 -0.135 0.000 1.193 74 P CA 0.196 63.160 63.100 -0.227 0.000 0.765 74 P CB 0.264 31.768 31.700 -0.328 0.000 0.823 75 K N 4.095 124.447 120.400 -0.080 0.000 2.307 75 K HA 0.224 4.572 4.320 0.048 0.000 0.240 75 K C 0.491 177.080 176.600 -0.018 0.000 1.214 75 K CA -0.056 56.203 56.287 -0.047 0.000 1.149 75 K CB -0.702 31.773 32.500 -0.041 0.000 1.668 75 K HN 0.491 nan 8.250 nan 0.000 0.314 76 I N -2.834 117.735 120.570 -0.001 0.000 3.170 76 I HA 0.425 4.624 4.170 0.048 0.000 0.312 76 I C 0.282 176.424 176.117 0.043 0.000 1.085 76 I CA -1.268 60.068 61.300 0.060 0.000 0.999 76 I CB 1.675 39.774 38.000 0.164 0.000 1.233 76 I HN 0.053 nan 8.210 nan 0.000 0.467 77 S N 1.621 117.357 115.700 0.060 0.000 2.562 77 S HA 0.305 4.804 4.470 0.048 0.000 0.281 77 S C 1.189 175.803 174.600 0.024 0.000 1.333 77 S CA -0.104 58.117 58.200 0.034 0.000 1.052 77 S CB 1.388 64.609 63.200 0.035 0.000 0.884 77 S HN 0.988 nan 8.310 nan 0.000 0.506 78 A N 2.119 124.946 122.820 0.011 0.000 1.958 78 A HA -0.195 4.154 4.320 0.048 0.000 0.221 78 A C 1.772 179.360 177.584 0.007 0.000 1.178 78 A CA 2.221 54.264 52.037 0.009 0.000 0.642 78 A CB -1.374 17.628 19.000 0.003 0.000 0.816 78 A HN 1.023 nan 8.150 nan 0.000 0.453 79 D N -0.125 120.271 120.400 -0.006 0.000 2.106 79 D HA -0.186 4.483 4.640 0.048 0.000 0.194 79 D C 1.317 177.610 176.300 -0.011 0.000 0.988 79 D CA 1.781 55.761 54.000 -0.032 0.000 0.845 79 D CB -0.244 40.517 40.800 -0.065 0.000 0.990 79 D HN 0.367 nan 8.370 nan 0.000 0.448 80 D N -0.336 120.064 120.400 0.000 0.000 2.203 80 D HA -0.168 4.501 4.640 0.048 0.000 0.199 80 D C 2.005 178.349 176.300 0.073 0.000 0.997 80 D CA 0.461 54.484 54.000 0.038 0.000 0.863 80 D CB -0.465 40.262 40.800 -0.122 0.000 0.928 80 D HN 0.228 nan 8.370 nan 0.000 0.458 81 L N 0.752 122.009 121.223 0.057 0.000 1.937 81 L HA -0.177 4.192 4.340 0.048 0.000 0.213 81 L C 2.197 179.123 176.870 0.092 0.000 1.077 81 L CA 1.857 56.746 54.840 0.082 0.000 0.758 81 L CB -0.845 41.240 42.059 0.043 0.000 0.888 81 L HN -0.027 nan 8.230 nan 0.000 0.433 82 Q N -2.327 117.499 119.800 0.044 0.000 2.439 82 Q HA -0.248 4.121 4.340 0.048 0.000 0.211 82 Q C 1.783 177.764 176.000 -0.033 0.000 0.978 82 Q CA 1.423 57.227 55.803 0.002 0.000 0.897 82 Q CB -0.073 28.668 28.738 0.005 0.000 0.956 82 Q HN 0.679 nan 8.270 nan 0.000 0.483 83 Y N -1.340 118.849 120.300 -0.185 0.000 2.396 83 Y HA 0.044 4.623 4.550 0.048 0.000 0.292 83 Y C 0.785 176.453 175.900 -0.386 0.000 1.128 83 Y CA 0.768 58.666 58.100 -0.337 0.000 1.194 83 Y CB 0.273 38.424 38.460 -0.514 0.000 1.124 83 Y HN 0.073 nan 8.280 nan 0.000 0.543 84 F N -2.031 117.871 119.950 -0.080 0.000 2.720 84 F HA 0.227 4.784 4.527 0.049 0.000 0.301 84 F C 0.074 175.896 175.800 0.037 0.000 1.103 84 F CA -0.091 57.896 58.000 -0.022 0.000 1.291 84 F CB 0.156 39.103 39.000 -0.088 0.000 1.086 84 F HN -0.138 nan 8.300 nan 0.000 0.592 85 F N 2.400 122.282 119.950 -0.113 0.000 2.334 85 F HA 0.434 4.989 4.527 0.046 0.000 0.343 85 F C -0.169 175.395 175.800 -0.394 0.000 1.136 85 F CA -0.581 57.320 58.000 -0.165 0.000 1.237 85 F CB -0.218 38.772 39.000 -0.017 0.000 1.525 85 F HN -0.179 nan 8.300 nan 0.000 0.528 86 Q N 2.323 121.543 119.800 -0.966 0.000 2.394 86 Q HA 0.267 4.635 4.340 0.048 0.000 0.273 86 Q C -0.529 175.079 176.000 -0.653 0.000 1.089 86 Q CA -0.988 54.283 55.803 -0.887 0.000 0.812 86 Q CB 2.743 30.829 28.738 -1.088 0.000 1.353 86 Q HN 0.487 nan 8.270 nan 0.000 0.438 87 E N -0.035 119.943 120.200 -0.370 0.000 2.529 87 E HA 0.091 4.470 4.350 0.048 0.000 0.259 87 E C 0.697 177.241 176.600 -0.093 0.000 0.966 87 E CA 1.042 57.294 56.400 -0.246 0.000 0.937 87 E CB 0.218 29.802 29.700 -0.193 0.000 0.923 87 E HN 0.954 nan 8.360 nan 0.000 0.468 88 G N 2.874 111.607 108.800 -0.111 0.000 2.308 88 G HA2 -0.276 3.713 3.960 0.048 0.000 0.221 88 G HA3 -0.276 3.713 3.960 0.048 0.000 0.221 88 G C 0.007 174.919 174.900 0.020 0.000 1.032 88 G CA -0.421 44.659 45.100 -0.033 0.000 0.623 88 G HN 0.412 nan 8.290 nan 0.000 0.506 89 F N 1.014 120.842 119.950 -0.202 0.000 2.563 89 F HA 0.542 5.098 4.527 0.048 0.000 0.363 89 F C 0.944 176.648 175.800 -0.160 0.000 1.123 89 F CA -0.720 57.223 58.000 -0.095 0.000 1.307 89 F CB 0.169 39.133 39.000 -0.061 0.000 1.115 89 F HN 0.186 nan 8.300 nan 0.000 0.592 90 W N 4.238 125.607 121.300 0.115 0.000 2.497 90 W HA 0.723 5.411 4.660 0.047 0.000 0.359 90 W C -0.216 176.361 176.519 0.097 0.000 1.131 90 W CA -0.657 56.735 57.345 0.079 0.000 1.280 90 W CB 1.201 30.678 29.460 0.028 0.000 1.319 90 W HN 0.351 nan 8.180 nan 0.000 0.626 91 M N 0.862 120.679 119.600 0.362 0.000 2.643 91 M HA 0.470 4.979 4.480 0.048 0.000 0.276 91 M C -1.821 174.573 176.300 0.156 0.000 1.200 91 M CA -0.913 54.519 55.300 0.221 0.000 0.863 91 M CB 1.769 34.473 32.600 0.173 0.000 1.711 91 M HN 0.219 nan 8.290 nan 0.000 0.492 92 N N 2.155 120.915 118.700 0.099 0.000 2.419 92 N HA 0.651 5.420 4.740 0.048 0.000 0.277 92 N C -1.406 174.090 175.510 -0.023 0.000 1.006 92 N CA -0.236 52.865 53.050 0.084 0.000 0.923 92 N CB 2.040 40.648 38.487 0.203 0.000 1.140 92 N HN 0.656 nan 8.380 nan 0.000 0.488 93 I N 1.870 122.295 120.570 -0.241 0.000 2.412 93 I HA 0.374 4.573 4.170 0.048 0.000 0.296 93 I C 0.362 176.229 176.117 -0.418 0.000 0.987 93 I CA -0.702 60.334 61.300 -0.439 0.000 1.180 93 I CB 1.571 39.074 38.000 -0.828 0.000 1.340 93 I HN 0.136 nan 8.210 nan 0.000 0.455 94 R N 4.627 124.925 120.500 -0.338 0.000 2.393 94 R HA 0.784 5.152 4.340 0.048 0.000 0.315 94 R C -0.973 175.231 176.300 -0.160 0.000 0.952 94 R CA -0.636 55.283 56.100 -0.303 0.000 0.842 94 R CB 2.161 32.246 30.300 -0.359 0.000 1.163 94 R HN 0.724 nan 8.270 nan 0.000 0.450 95 A N 3.923 126.703 122.820 -0.067 0.000 2.384 95 A HA 0.719 5.067 4.320 0.048 0.000 0.312 95 A C -0.770 176.795 177.584 -0.033 0.000 1.113 95 A CA -0.740 51.274 52.037 -0.040 0.000 0.779 95 A CB 1.311 20.310 19.000 -0.001 0.000 1.307 95 A HN 0.494 nan 8.150 nan 0.000 0.436 96 I N 0.940 121.490 120.570 -0.034 0.000 2.474 96 I HA 0.410 4.609 4.170 0.048 0.000 0.294 96 I C 0.201 176.309 176.117 -0.015 0.000 1.005 96 I CA -0.175 61.109 61.300 -0.027 0.000 1.113 96 I CB 1.683 39.663 38.000 -0.033 0.000 1.289 96 I HN 0.562 nan 8.210 nan 0.000 0.436 97 S N 7.824 123.514 115.700 -0.016 0.000 2.474 97 S HA 0.426 4.925 4.470 0.048 0.000 0.320 97 S C -1.407 173.179 174.600 -0.024 0.000 1.067 97 S CA -1.429 56.764 58.200 -0.012 0.000 1.127 97 S CB 0.885 64.079 63.200 -0.011 0.000 0.971 97 S HN 0.464 nan 8.310 nan 0.000 0.472 98 P HA -0.013 nan 4.420 nan 0.000 0.229 98 P C -0.092 177.177 177.300 -0.051 0.000 1.160 98 P CA 0.211 63.289 63.100 -0.036 0.000 0.777 98 P CB 0.180 31.864 31.700 -0.025 0.000 0.814 99 R N 0.431 120.903 120.500 -0.047 0.000 2.442 99 R HA 0.365 4.734 4.340 0.048 0.000 0.291 99 R C 1.489 177.721 176.300 -0.113 0.000 1.069 99 R CA 0.578 56.638 56.100 -0.067 0.000 1.022 99 R CB -0.232 30.044 30.300 -0.041 0.000 0.976 99 R HN 0.114 nan 8.270 nan 0.000 0.443 100 G N 2.604 111.295 108.800 -0.182 0.000 2.629 100 G HA2 -0.417 3.572 3.960 0.048 0.000 0.313 100 G HA3 -0.417 3.572 3.960 0.048 0.000 0.313 100 G C 0.703 175.465 174.900 -0.229 0.000 1.217 100 G CA 0.525 45.456 45.100 -0.280 0.000 0.994 100 G HN 0.745 nan 8.290 nan 0.000 0.549 101 E N 2.160 122.251 120.200 -0.181 0.000 2.418 101 E HA 0.294 4.673 4.350 0.048 0.000 0.197 101 E C 1.654 178.198 176.600 -0.093 0.000 1.026 101 E CA 0.696 57.019 56.400 -0.128 0.000 0.862 101 E CB -0.249 29.394 29.700 -0.096 0.000 0.799 101 E HN 1.570 nan 8.360 nan 0.000 0.518 102 G N 1.212 109.959 108.800 -0.088 0.000 2.749 102 G HA2 -0.082 3.907 3.960 0.048 0.000 0.242 102 G HA3 -0.082 3.907 3.960 0.048 0.000 0.242 102 G C -0.416 174.457 174.900 -0.045 0.000 1.364 102 G CA -0.404 44.658 45.100 -0.063 0.000 0.888 102 G HN 0.601 nan 8.290 nan 0.000 0.566 103 A N -1.847 120.953 122.820 -0.033 0.000 2.605 103 A HA 0.761 5.110 4.320 0.048 0.000 0.294 103 A C -1.128 176.447 177.584 -0.015 0.000 1.062 103 A CA 0.237 52.262 52.037 -0.020 0.000 0.682 103 A CB 1.766 20.759 19.000 -0.012 0.000 1.278 103 A HN 2.298 nan 8.150 nan 0.000 0.410 104 L N 2.015 123.234 121.223 -0.007 0.000 2.272 104 L HA 0.726 5.095 4.340 0.048 0.000 0.289 104 L C -0.969 175.921 176.870 0.033 0.000 1.032 104 L CA -0.277 54.560 54.840 -0.006 0.000 0.810 104 L CB 0.570 42.620 42.059 -0.016 0.000 1.205 104 L HN 0.531 nan 8.230 nan 0.000 0.422 105 I N 5.335 125.935 120.570 0.050 0.000 2.339 105 I HA 0.332 4.531 4.170 0.048 0.000 0.290 105 I C -0.612 175.636 176.117 0.218 0.000 0.994 105 I CA -0.459 60.918 61.300 0.129 0.000 1.191 105 I CB 1.041 39.110 38.000 0.115 0.000 1.343 105 I HN 0.648 nan 8.210 nan 0.000 0.458 106 H N 7.260 126.420 119.070 0.149 0.000 2.600 106 H HA 0.685 5.269 4.556 0.048 0.000 0.357 106 H C -1.399 174.074 175.328 0.242 0.000 1.106 106 H CA -0.729 55.380 56.048 0.100 0.000 1.193 106 H CB 1.790 31.567 29.762 0.025 0.000 1.594 106 H HN 0.521 nan 8.280 nan 0.000 0.526 107 F N 1.229 121.325 119.950 0.244 0.000 2.773 107 F HA 0.448 5.002 4.527 0.045 0.000 0.314 107 F C -1.766 174.102 175.800 0.113 0.000 1.160 107 F CA -1.360 56.688 58.000 0.080 0.000 0.920 107 F CB 1.252 40.294 39.000 0.070 0.000 1.323 107 F HN 0.356 nan 8.300 nan 0.000 0.457 108 R N 1.527 122.189 120.500 0.270 0.000 2.346 108 R HA 0.733 5.102 4.340 0.048 0.000 0.311 108 R C -1.249 175.321 176.300 0.449 0.000 0.983 108 R CA -0.373 55.880 56.100 0.254 0.000 0.880 108 R CB 1.613 32.029 30.300 0.193 0.000 1.100 108 R HN 0.918 nan 8.270 nan 0.000 0.453 109 S N 2.211 118.146 115.700 0.393 0.000 2.564 109 S HA 0.255 4.754 4.470 0.048 0.000 0.274 109 S C -1.685 172.924 174.600 0.015 0.000 1.124 109 S CA -0.746 57.631 58.200 0.294 0.000 0.869 109 S CB 1.860 65.235 63.200 0.291 0.000 1.105 109 S HN 0.688 nan 8.310 nan 0.000 0.472 110 Q N 2.507 122.077 119.800 -0.383 0.000 2.316 110 Q HA 0.500 4.869 4.340 0.048 0.000 0.264 110 Q C -1.240 174.535 176.000 -0.376 0.000 0.987 110 Q CA -0.919 54.405 55.803 -0.799 0.000 0.852 110 Q CB 1.326 29.121 28.738 -1.572 0.000 1.287 110 Q HN 0.668 nan 8.270 nan 0.000 0.448 111 L N 5.251 126.277 121.223 -0.327 0.000 2.456 111 L HA 0.040 4.409 4.340 0.048 0.000 0.277 111 L C 0.217 176.909 176.870 -0.297 0.000 1.124 111 L CA 0.619 55.290 54.840 -0.281 0.000 0.880 111 L CB 0.433 42.246 42.059 -0.411 0.000 1.192 111 L HN 0.916 nan 8.230 nan 0.000 0.463 112 M N 3.490 122.940 119.600 -0.250 0.000 2.429 112 M HA 0.200 4.709 4.480 0.048 0.000 0.265 112 M C 0.245 176.097 176.300 -0.746 0.000 1.120 112 M CA 0.976 56.020 55.300 -0.428 0.000 1.173 112 M CB -0.574 31.878 32.600 -0.247 0.000 1.343 112 M HN 0.490 nan 8.290 nan 0.000 0.464 113 H N -0.807 118.153 119.070 -0.185 0.000 2.930 113 H HA 0.568 5.152 4.556 0.047 0.000 0.371 113 H C -1.057 174.256 175.328 -0.026 0.000 1.169 113 H CA -0.634 55.296 56.048 -0.198 0.000 1.157 113 H CB 2.491 31.966 29.762 -0.478 0.000 1.789 113 H HN 0.056 nan 8.280 nan 0.000 0.547 114 I N 3.370 123.998 120.570 0.097 0.000 2.466 114 I HA 0.263 4.462 4.170 0.048 0.000 0.289 114 I C -0.505 175.676 176.117 0.106 0.000 1.026 114 I CA -0.396 60.973 61.300 0.114 0.000 1.078 114 I CB 1.958 39.979 38.000 0.035 0.000 1.249 114 I HN 0.131 nan 8.210 nan 0.000 0.429 115 L N 5.162 126.482 121.223 0.162 0.000 2.330 115 L HA 0.427 4.796 4.340 0.048 0.000 0.271 115 L C 0.308 177.229 176.870 0.086 0.000 1.013 115 L CA -0.335 54.571 54.840 0.110 0.000 0.816 115 L CB 2.141 44.302 42.059 0.170 0.000 1.287 115 L HN 0.529 nan 8.230 nan 0.000 0.435 116 Q N -0.054 119.776 119.800 0.051 0.000 2.422 116 Q HA 0.185 4.554 4.340 0.048 0.000 0.255 116 Q C -0.584 175.434 176.000 0.030 0.000 0.864 116 Q CA 0.678 56.504 55.803 0.038 0.000 0.968 116 Q CB 0.979 29.731 28.738 0.024 0.000 1.130 116 Q HN 0.408 nan 8.270 nan 0.000 0.556 117 E N 0.070 120.286 120.200 0.026 0.000 2.238 117 E HA 0.261 4.640 4.350 0.048 0.000 0.267 117 E C -1.916 174.699 176.600 0.026 0.000 0.887 117 E CA -1.765 54.647 56.400 0.019 0.000 0.769 117 E CB 1.369 31.074 29.700 0.008 0.000 1.187 117 E HN 0.056 nan 8.360 nan 0.000 0.416 118 P HA -0.018 nan 4.420 nan 0.000 0.229 118 P C 0.425 177.734 177.300 0.016 0.000 1.160 118 P CA 0.608 63.717 63.100 0.016 0.000 0.777 118 P CB 0.398 32.106 31.700 0.013 0.000 0.814 119 V N -4.006 115.922 119.914 0.023 0.000 3.007 119 V HA 0.602 4.751 4.120 0.048 0.000 0.311 119 V C -3.136 172.976 176.094 0.031 0.000 1.120 119 V CA -3.020 59.291 62.300 0.019 0.000 0.980 119 V CB 2.021 33.849 31.823 0.008 0.000 1.033 119 V HN -0.240 nan 8.190 nan 0.000 0.429 120 P HA 0.398 nan 4.420 nan 0.000 0.276 120 P C -0.774 176.552 177.300 0.044 0.000 1.243 120 P CA 0.033 63.160 63.100 0.044 0.000 0.768 120 P CB 0.887 32.607 31.700 0.033 0.000 0.856 121 M N 1.215 120.859 119.600 0.074 0.000 2.643 121 M HA 0.792 5.301 4.480 0.048 0.000 0.276 121 M C -2.055 174.303 176.300 0.096 0.000 1.200 121 M CA -1.073 54.250 55.300 0.038 0.000 0.863 121 M CB 2.101 34.664 32.600 -0.062 0.000 1.711 121 M HN 0.234 nan 8.290 nan 0.000 0.492 122 A N 1.496 124.343 122.820 0.046 0.000 2.374 122 A HA 0.920 5.269 4.320 0.048 0.000 0.317 122 A C -1.865 175.668 177.584 -0.086 0.000 1.094 122 A CA -0.590 51.520 52.037 0.122 0.000 0.765 122 A CB 1.121 20.270 19.000 0.250 0.000 1.268 122 A HN 0.743 nan 8.150 nan 0.000 0.438 123 F N 1.730 121.653 119.950 -0.046 0.000 2.402 123 F HA 0.515 5.074 4.527 0.053 0.000 0.355 123 F C -0.032 175.746 175.800 -0.036 0.000 1.123 123 F CA -0.347 57.597 58.000 -0.093 0.000 1.021 123 F CB 1.458 40.195 39.000 -0.438 0.000 1.160 123 F HN 0.330 nan 8.300 nan 0.000 0.451 124 L N 2.486 123.856 121.223 0.245 0.000 2.334 124 L HA 0.553 4.922 4.340 0.048 0.000 0.272 124 L C 0.273 177.348 176.870 0.343 0.000 1.020 124 L CA -1.045 53.924 54.840 0.215 0.000 0.812 124 L CB 1.896 44.070 42.059 0.192 0.000 1.264 124 L HN 0.594 nan 8.230 nan 0.000 0.439 125 S N 1.303 117.131 115.700 0.212 0.000 2.592 125 S HA 0.545 5.044 4.470 0.048 0.000 0.271 125 S C -0.397 174.310 174.600 0.177 0.000 1.326 125 S CA -0.582 57.725 58.200 0.180 0.000 1.024 125 S CB 0.810 64.036 63.200 0.042 0.000 0.921 125 S HN 0.444 nan 8.310 nan 0.000 0.527 126 I N 3.462 124.092 120.570 0.099 0.000 2.359 126 I HA 0.329 4.528 4.170 0.048 0.000 0.284 126 I C -1.891 174.242 176.117 0.026 0.000 1.018 126 I CA -2.259 59.067 61.300 0.043 0.000 1.173 126 I CB 1.576 39.571 38.000 -0.010 0.000 1.326 126 I HN 0.598 nan 8.210 nan 0.000 0.462 127 P HA 0.144 nan 4.420 nan 0.000 0.272 127 P C -0.017 177.281 177.300 -0.003 0.000 1.240 127 P CA -0.273 62.869 63.100 0.070 0.000 0.791 127 P CB 1.029 32.813 31.700 0.139 0.000 0.978 128 N N -0.518 118.188 118.700 0.010 0.000 2.120 128 N HA -0.058 4.711 4.740 0.048 0.000 0.188 128 N C 1.081 176.575 175.510 -0.026 0.000 1.024 128 N CA 1.490 54.534 53.050 -0.010 0.000 0.852 128 N CB -0.294 38.194 38.487 0.001 0.000 1.003 128 N HN 0.672 nan 8.380 nan 0.000 0.424 129 T N -2.349 112.196 114.554 -0.016 0.000 2.901 129 T HA 0.733 5.111 4.350 0.048 0.000 0.293 129 T C -0.403 174.288 174.700 -0.014 0.000 1.084 129 T CA -0.869 61.217 62.100 -0.022 0.000 1.008 129 T CB 2.544 71.408 68.868 -0.006 0.000 1.170 129 T HN -0.153 nan 8.240 nan 0.000 0.509 130 M N 0.936 120.528 119.600 -0.012 0.000 2.631 130 M HA 0.465 4.974 4.480 0.048 0.000 0.288 130 M C -1.093 175.242 176.300 0.058 0.000 1.260 130 M CA -1.090 54.236 55.300 0.043 0.000 0.842 130 M CB 2.572 35.157 32.600 -0.024 0.000 1.743 130 M HN 0.483 nan 8.290 nan 0.000 0.461 131 Q N 1.709 121.571 119.800 0.103 0.000 2.278 131 Q HA 0.558 4.927 4.340 0.048 0.000 0.257 131 Q C -1.204 174.851 176.000 0.091 0.000 0.928 131 Q CA -0.357 55.492 55.803 0.076 0.000 0.932 131 Q CB 2.036 30.811 28.738 0.063 0.000 1.221 131 Q HN 0.500 nan 8.270 nan 0.000 0.434 132 V N 2.427 122.373 119.914 0.054 0.000 2.409 132 V HA 0.560 4.709 4.120 0.048 0.000 0.291 132 V C -0.050 176.064 176.094 0.033 0.000 1.020 132 V CA -0.436 61.890 62.300 0.044 0.000 0.848 132 V CB 1.512 33.349 31.823 0.024 0.000 0.990 132 V HN 0.898 nan 8.190 nan 0.000 0.430 133 S N 3.237 118.956 115.700 0.032 0.000 2.667 133 S HA 0.610 5.109 4.470 0.048 0.000 0.292 133 S C -0.631 173.972 174.600 0.005 0.000 1.126 133 S CA -0.853 57.359 58.200 0.020 0.000 0.881 133 S CB 1.725 64.943 63.200 0.030 0.000 1.132 133 S HN 0.678 nan 8.310 nan 0.000 0.492 134 Q N -0.315 119.484 119.800 -0.001 0.000 2.315 134 Q HA 0.206 4.575 4.340 0.048 0.000 0.289 134 Q C -0.026 175.964 176.000 -0.018 0.000 1.044 134 Q CA -0.165 55.631 55.803 -0.012 0.000 0.920 134 Q CB 0.647 29.378 28.738 -0.012 0.000 1.214 134 Q HN 0.736 nan 8.270 nan 0.000 0.392 135 L N 3.559 124.766 121.223 -0.027 0.000 2.624 135 L HA 0.359 4.728 4.340 0.048 0.000 0.222 135 L C -0.257 176.589 176.870 -0.040 0.000 1.046 135 L CA 0.803 55.623 54.840 -0.035 0.000 0.872 135 L CB 0.496 42.531 42.059 -0.040 0.000 1.190 135 L HN 0.562 nan 8.230 nan 0.000 0.487 136 R N -0.640 119.833 120.500 -0.044 0.000 2.854 136 R HA 0.346 4.715 4.340 0.048 0.000 0.271 136 R C 0.328 176.604 176.300 -0.040 0.000 0.994 136 R CA -0.219 55.853 56.100 -0.047 0.000 0.945 136 R CB 1.290 31.553 30.300 -0.062 0.000 1.194 136 R HN -0.035 nan 8.270 nan 0.000 0.476 137 K N 0.343 120.723 120.400 -0.034 0.000 2.418 137 K HA 0.022 4.371 4.320 0.048 0.000 0.195 137 K C -0.227 176.360 176.600 -0.022 0.000 1.035 137 K CA 0.789 57.062 56.287 -0.024 0.000 1.003 137 K CB 0.211 32.701 32.500 -0.016 0.000 0.793 137 K HN 0.693 nan 8.250 nan 0.000 0.494 138 E N -0.011 120.168 120.200 -0.034 0.000 2.416 138 E HA 0.319 4.698 4.350 0.048 0.000 0.280 138 E C -3.100 173.451 176.600 -0.083 0.000 1.055 138 E CA -2.422 53.958 56.400 -0.034 0.000 0.825 138 E CB 1.171 30.873 29.700 0.004 0.000 1.312 138 E HN -0.191 nan 8.360 nan 0.000 0.452 139 P HA 0.197 nan 4.420 nan 0.000 0.274 139 P C -0.954 176.112 177.300 -0.391 0.000 1.231 139 P CA -0.373 62.531 63.100 -0.326 0.000 0.790 139 P CB 0.737 32.139 31.700 -0.497 0.000 0.951 140 R N 1.549 121.779 120.500 -0.449 0.000 2.494 140 R HA 0.544 4.913 4.340 0.048 0.000 0.305 140 R C -0.646 175.377 176.300 -0.461 0.000 0.959 140 R CA -0.560 55.369 56.100 -0.285 0.000 0.864 140 R CB 1.100 31.317 30.300 -0.139 0.000 1.159 140 R HN 0.401 nan 8.270 nan 0.000 0.446 141 F N 1.345 121.279 119.950 -0.026 0.000 2.427 141 F HA 0.279 4.837 4.527 0.052 0.000 0.346 141 F C 0.720 176.522 175.800 0.002 0.000 1.120 141 F CA -0.804 57.176 58.000 -0.033 0.000 1.033 141 F CB 1.431 40.405 39.000 -0.045 0.000 1.126 141 F HN 0.284 nan 8.300 nan 0.000 0.462 142 E N 4.022 124.314 120.200 0.154 0.000 2.366 142 E HA 0.536 4.915 4.350 0.048 0.000 0.266 142 E C -0.924 175.768 176.600 0.152 0.000 1.051 142 E CA -0.427 56.048 56.400 0.126 0.000 0.884 142 E CB 1.063 30.822 29.700 0.099 0.000 1.006 142 E HN 0.444 nan 8.360 nan 0.000 0.417 143 L N -0.486 120.809 121.223 0.121 0.000 3.041 143 L HA 0.479 4.848 4.340 0.048 0.000 0.278 143 L C -1.220 175.708 176.870 0.097 0.000 1.051 143 L CA -0.961 53.948 54.840 0.115 0.000 0.957 143 L CB 0.984 43.110 42.059 0.113 0.000 1.538 143 L HN 0.302 nan 8.230 nan 0.000 0.393 144 N N 0.995 119.753 118.700 0.096 0.000 2.675 144 N HA 0.553 5.321 4.740 0.048 0.000 0.254 144 N C -1.775 173.798 175.510 0.106 0.000 1.224 144 N CA -0.153 52.952 53.050 0.091 0.000 0.777 144 N CB 1.807 40.341 38.487 0.079 0.000 1.256 144 N HN 0.555 nan 8.380 nan 0.000 0.531 145 L N 1.414 122.707 121.223 0.117 0.000 2.319 145 L HA 0.619 4.988 4.340 0.048 0.000 0.281 145 L C 0.696 177.654 176.870 0.146 0.000 1.005 145 L CA -0.792 54.134 54.840 0.144 0.000 0.828 145 L CB 1.610 43.760 42.059 0.153 0.000 1.227 145 L HN 0.279 nan 8.230 nan 0.000 0.415 146 A N 2.592 125.525 122.820 0.187 0.000 2.425 146 A HA 0.777 5.126 4.320 0.048 0.000 0.242 146 A C 0.536 178.212 177.584 0.153 0.000 1.077 146 A CA 0.641 52.807 52.037 0.214 0.000 0.781 146 A CB 0.608 19.785 19.000 0.295 0.000 1.020 146 A HN 0.874 nan 8.150 nan 0.000 0.494 147 G N 0.637 109.438 108.800 0.002 0.000 2.490 147 G HA2 0.545 4.534 3.960 0.048 0.000 0.308 147 G HA3 0.545 4.534 3.960 0.048 0.000 0.308 147 G C -1.722 173.014 174.900 -0.272 0.000 1.286 147 G CA -0.730 44.134 45.100 -0.395 0.000 0.825 147 G HN 0.599 nan 8.290 nan 0.000 0.479 148 K N -0.229 119.969 120.400 -0.335 0.000 2.371 148 K HA 0.677 5.026 4.320 0.048 0.000 0.251 148 K C -1.216 175.277 176.600 -0.180 0.000 0.934 148 K CA -0.759 55.422 56.287 -0.178 0.000 0.798 148 K CB 2.428 34.828 32.500 -0.168 0.000 1.204 148 K HN 0.627 nan 8.250 nan 0.000 0.427 149 V N 4.496 124.343 119.914 -0.112 0.000 2.417 149 V HA 0.488 4.637 4.120 0.048 0.000 0.291 149 V C -0.986 175.080 176.094 -0.047 0.000 1.024 149 V CA -0.814 61.376 62.300 -0.184 0.000 0.861 149 V CB 0.879 32.563 31.823 -0.232 0.000 0.985 149 V HN 0.563 nan 8.190 nan 0.000 0.436 150 L N 7.683 128.859 121.223 -0.078 0.000 2.313 150 L HA 0.630 4.999 4.340 0.048 0.000 0.283 150 L C -0.902 176.048 176.870 0.132 0.000 1.013 150 L CA -0.396 54.460 54.840 0.026 0.000 0.816 150 L CB 1.654 43.701 42.059 -0.020 0.000 1.236 150 L HN 0.735 nan 8.230 nan 0.000 0.419 151 F N 3.475 123.452 119.950 0.045 0.000 2.653 151 F HA 0.285 4.842 4.527 0.050 0.000 0.327 151 F C 0.108 175.973 175.800 0.109 0.000 1.195 151 F CA -0.529 57.509 58.000 0.062 0.000 0.993 151 F CB 0.907 40.005 39.000 0.163 0.000 1.259 151 F HN 0.625 nan 8.300 nan 0.000 0.478 152 D N 2.582 122.745 120.400 -0.396 0.000 3.574 152 D HA -0.310 4.359 4.640 0.048 0.000 0.153 152 D C 1.100 177.324 176.300 -0.127 0.000 0.965 152 D CA 1.779 55.563 54.000 -0.361 0.000 1.047 152 D CB -0.311 40.136 40.800 -0.588 0.000 0.492 152 D HN 0.787 nan 8.370 nan 0.000 0.492 153 E N 1.621 121.771 120.200 -0.084 0.000 2.489 153 E HA -0.063 4.316 4.350 0.048 0.000 0.193 153 E C 0.632 177.270 176.600 0.062 0.000 1.057 153 E CA 0.492 56.886 56.400 -0.009 0.000 0.866 153 E CB -0.284 29.410 29.700 -0.010 0.000 0.916 153 E HN 0.620 nan 8.360 nan 0.000 0.500 154 H N 1.057 120.134 119.070 0.012 0.000 2.483 154 H HA 0.508 5.093 4.556 0.048 0.000 0.338 154 H C -0.823 174.561 175.328 0.094 0.000 1.152 154 H CA -0.627 55.465 56.048 0.073 0.000 1.264 154 H CB 1.107 30.948 29.762 0.132 0.000 1.510 154 H HN -0.084 nan 8.280 nan 0.000 0.530 155 R N 3.110 123.236 120.500 -0.624 0.000 2.538 155 R HA 0.538 4.907 4.340 0.048 0.000 0.292 155 R C -1.430 174.597 176.300 -0.455 0.000 1.008 155 R CA -0.563 55.336 56.100 -0.335 0.000 0.896 155 R CB 1.308 31.501 30.300 -0.179 0.000 1.187 155 R HN 0.851 nan 8.270 nan 0.000 0.440 156 G N 1.765 110.512 108.800 -0.089 0.000 2.694 156 G HA2 0.284 4.273 3.960 0.048 0.000 0.290 156 G HA3 0.284 4.273 3.960 0.048 0.000 0.290 156 G C -1.367 173.598 174.900 0.109 0.000 1.386 156 G CA -0.635 44.513 45.100 0.079 0.000 0.872 156 G HN 0.534 nan 8.290 nan 0.000 0.475 157 D N -0.540 119.943 120.400 0.138 0.000 2.372 157 D HA 0.460 5.129 4.640 0.048 0.000 0.243 157 D C 0.506 176.908 176.300 0.170 0.000 1.121 157 D CA 0.442 54.523 54.000 0.136 0.000 0.898 157 D CB 1.465 42.352 40.800 0.145 0.000 1.202 157 D HN 0.703 nan 8.370 nan 0.000 0.428 158 C N -0.110 119.274 119.300 0.140 0.000 3.332 158 C HA 0.755 5.244 4.460 0.048 0.000 0.329 158 C C -0.990 174.091 174.990 0.150 0.000 1.434 158 C CA -0.843 58.291 59.018 0.193 0.000 1.314 158 C CB 1.842 29.688 27.740 0.176 0.000 1.664 158 C HN 0.723 nan 8.230 nan 0.000 0.457 159 E N 0.682 120.990 120.200 0.181 0.000 2.278 159 E HA 0.545 4.924 4.350 0.048 0.000 0.272 159 E C -1.804 174.891 176.600 0.158 0.000 0.890 159 E CA -0.582 55.900 56.400 0.137 0.000 0.770 159 E CB 1.694 31.456 29.700 0.104 0.000 1.212 159 E HN 0.753 nan 8.360 nan 0.000 0.415 160 L N 4.709 126.014 121.223 0.136 0.000 2.410 160 L HA 0.251 4.620 4.340 0.048 0.000 0.273 160 L C 0.932 177.872 176.870 0.117 0.000 1.144 160 L CA 0.348 55.278 54.840 0.150 0.000 0.863 160 L CB 0.523 42.652 42.059 0.118 0.000 1.140 160 L HN 0.605 nan 8.230 nan 0.000 0.463 161 R N 1.829 122.392 120.500 0.106 0.000 2.250 161 R HA 0.244 4.613 4.340 0.048 0.000 0.194 161 R C -0.601 175.743 176.300 0.074 0.000 0.927 161 R CA 0.366 56.505 56.100 0.065 0.000 1.052 161 R CB -0.058 30.251 30.300 0.015 0.000 1.055 161 R HN 0.915 nan 8.270 nan 0.000 0.537 162 D N -1.222 119.230 120.400 0.086 0.000 2.622 162 D HA 0.412 5.081 4.640 0.048 0.000 0.255 162 D C -1.278 175.092 176.300 0.117 0.000 1.246 162 D CA -0.766 53.290 54.000 0.093 0.000 0.795 162 D CB 1.138 41.968 40.800 0.050 0.000 1.369 162 D HN -0.157 nan 8.370 nan 0.000 0.425 163 L N 0.477 121.792 121.223 0.154 0.000 2.472 163 L HA 0.819 5.188 4.340 0.048 0.000 0.260 163 L C -1.295 175.723 176.870 0.248 0.000 0.963 163 L CA 0.022 54.974 54.840 0.187 0.000 0.829 163 L CB 1.977 44.136 42.059 0.167 0.000 1.348 163 L HN 0.944 nan 8.230 nan 0.000 0.408 164 S N 2.608 118.442 115.700 0.222 0.000 2.720 164 S HA 0.616 5.115 4.470 0.048 0.000 0.287 164 S C 0.612 175.357 174.600 0.243 0.000 1.168 164 S CA -0.827 57.510 58.200 0.230 0.000 0.832 164 S CB 1.763 65.022 63.200 0.097 0.000 1.166 164 S HN 0.677 nan 8.310 nan 0.000 0.493 165 R N 0.453 121.070 120.500 0.195 0.000 2.120 165 R HA 0.035 4.404 4.340 0.048 0.000 0.234 165 R C 1.487 177.938 176.300 0.251 0.000 1.123 165 R CA 1.669 57.876 56.100 0.178 0.000 0.975 165 R CB -0.411 29.958 30.300 0.115 0.000 0.866 165 R HN 0.635 nan 8.270 nan 0.000 0.446 166 S N -1.007 114.794 115.700 0.168 0.000 2.511 166 S HA 0.247 4.746 4.470 0.048 0.000 0.214 166 S C 0.529 175.005 174.600 -0.208 0.000 0.997 166 S CA 0.208 58.475 58.200 0.110 0.000 0.908 166 S CB 1.488 64.701 63.200 0.021 0.000 0.803 166 S HN 0.525 nan 8.310 nan 0.000 0.504 167 G N 0.200 108.732 108.800 -0.445 0.000 2.561 167 G HA2 0.548 4.537 3.960 0.048 0.000 0.310 167 G HA3 0.548 4.537 3.960 0.048 0.000 0.310 167 G C -1.387 173.144 174.900 -0.616 0.000 1.292 167 G CA -0.064 44.376 45.100 -1.100 0.000 0.811 167 G HN 0.666 nan 8.290 nan 0.000 0.482 168 C N -1.429 117.626 119.300 -0.408 0.000 3.295 168 C HA 0.927 5.416 4.460 0.048 0.000 0.341 168 C C -0.848 174.160 174.990 0.029 0.000 1.418 168 C CA -1.030 57.965 59.018 -0.038 0.000 1.240 168 C CB 1.311 29.158 27.740 0.178 0.000 1.562 168 C HN 1.203 nan 8.230 nan 0.000 0.457 169 R N 0.623 121.180 120.500 0.095 0.000 2.621 169 R HA 0.840 5.209 4.340 0.048 0.000 0.292 169 R C -1.331 175.082 176.300 0.189 0.000 0.969 169 R CA -0.362 55.783 56.100 0.075 0.000 0.887 169 R CB 1.532 31.833 30.300 0.001 0.000 1.180 169 R HN 1.106 nan 8.270 nan 0.000 0.450 170 F N 3.392 123.376 119.950 0.055 0.000 2.613 170 F HA 0.632 5.188 4.527 0.049 0.000 0.310 170 F C -1.167 174.685 175.800 0.087 0.000 1.085 170 F CA -1.356 56.682 58.000 0.063 0.000 0.945 170 F CB 1.213 40.258 39.000 0.075 0.000 1.298 170 F HN 0.435 nan 8.300 nan 0.000 0.455 171 I N 0.452 121.113 120.570 0.150 0.000 2.846 171 I HA 0.962 5.161 4.170 0.048 0.000 0.307 171 I C -0.856 175.408 176.117 0.245 0.000 1.053 171 I CA -0.804 60.499 61.300 0.006 0.000 1.050 171 I CB 2.455 40.233 38.000 -0.371 0.000 1.239 171 I HN 0.898 nan 8.210 nan 0.000 0.439 172 T N 0.697 115.405 114.554 0.256 0.000 2.883 172 T HA 0.632 5.010 4.350 0.048 0.000 0.296 172 T C -3.014 171.833 174.700 0.245 0.000 1.117 172 T CA -2.036 60.251 62.100 0.311 0.000 1.006 172 T CB 1.524 70.656 68.868 0.440 0.000 1.191 172 T HN 0.435 nan 8.240 nan 0.000 0.508 173 P HA 0.250 nan 4.420 nan 0.000 0.269 173 P C -1.936 175.450 177.300 0.143 0.000 1.209 173 P CA -1.163 62.040 63.100 0.172 0.000 0.776 173 P CB -0.009 31.780 31.700 0.148 0.000 0.876 174 P HA -0.095 nan 4.420 nan 0.000 0.218 174 P C 0.776 178.106 177.300 0.050 0.000 1.148 174 P CA 1.441 64.580 63.100 0.065 0.000 0.822 174 P CB -0.068 31.657 31.700 0.042 0.000 0.784 175 L N -2.540 118.719 121.223 0.060 0.000 2.607 175 L HA 0.243 4.612 4.340 0.048 0.000 0.228 175 L C 1.364 178.264 176.870 0.051 0.000 1.123 175 L CA -0.452 54.416 54.840 0.046 0.000 0.890 175 L CB -0.591 41.497 42.059 0.047 0.000 1.103 175 L HN -0.048 nan 8.230 nan 0.000 0.468 176 G N 0.313 109.157 108.800 0.074 0.000 2.537 176 G HA2 0.212 4.201 3.960 0.048 0.000 0.273 176 G HA3 0.212 4.201 3.960 0.048 0.000 0.273 176 G C -0.326 174.563 174.900 -0.017 0.000 1.189 176 G CA -0.446 44.703 45.100 0.082 0.000 0.881 176 G HN 0.013 nan 8.290 nan 0.000 0.535 177 K N -0.110 120.224 120.400 -0.110 0.000 2.530 177 K HA 0.136 4.485 4.320 0.048 0.000 0.280 177 K C 0.788 177.095 176.600 -0.487 0.000 1.004 177 K CA 0.572 56.655 56.287 -0.340 0.000 1.071 177 K CB -0.012 32.076 32.500 -0.687 0.000 0.876 177 K HN 0.607 nan 8.250 nan 0.000 0.487 178 T N 1.432 115.698 114.554 -0.480 0.000 2.944 178 T HA 0.529 4.908 4.350 0.048 0.000 0.284 178 T C -0.668 173.498 174.700 -0.890 0.000 1.010 178 T CA -0.633 61.149 62.100 -0.530 0.000 1.025 178 T CB 0.527 69.312 68.868 -0.138 0.000 1.079 178 T HN 0.405 nan 8.240 nan 0.000 0.516 179 Y N -0.622 119.600 120.300 -0.130 0.000 2.570 179 Y HA 0.580 5.158 4.550 0.047 0.000 0.345 179 Y C 0.378 176.229 175.900 -0.082 0.000 1.014 179 Y CA -1.216 56.694 58.100 -0.318 0.000 1.063 179 Y CB 1.924 39.968 38.460 -0.692 0.000 1.272 179 Y HN 0.665 nan 8.280 nan 0.000 0.477 180 Q N 0.299 120.120 119.800 0.036 0.000 2.297 180 Q HA 0.598 4.967 4.340 0.048 0.000 0.268 180 Q C -0.975 175.051 176.000 0.043 0.000 1.045 180 Q CA -1.391 54.448 55.803 0.060 0.000 0.861 180 Q CB 2.635 31.401 28.738 0.047 0.000 1.344 180 Q HN 0.426 nan 8.270 nan 0.000 0.452 181 V N 1.311 121.254 119.914 0.047 0.000 2.720 181 V HA 0.079 4.228 4.120 0.048 0.000 0.307 181 V C 1.296 177.402 176.094 0.020 0.000 1.071 181 V CA 2.165 64.483 62.300 0.030 0.000 1.199 181 V CB 0.199 32.033 31.823 0.020 0.000 0.900 181 V HN 1.137 nan 8.190 nan 0.000 0.494 182 G N 3.653 112.460 108.800 0.012 0.000 2.258 182 G HA2 -0.187 3.802 3.960 0.048 0.000 0.233 182 G HA3 -0.187 3.802 3.960 0.048 0.000 0.233 182 G C -0.028 174.887 174.900 0.024 0.000 1.006 182 G CA 0.021 45.132 45.100 0.020 0.000 0.620 182 G HN 0.672 nan 8.290 nan 0.000 0.511 183 D N 0.734 121.128 120.400 -0.010 0.000 2.424 183 D HA 0.409 5.078 4.640 0.048 0.000 0.244 183 D C 0.381 176.654 176.300 -0.045 0.000 1.134 183 D CA -0.074 53.905 54.000 -0.035 0.000 0.881 183 D CB 1.539 42.130 40.800 -0.348 0.000 1.191 183 D HN 0.327 nan 8.370 nan 0.000 0.445 184 L N 4.345 125.628 121.223 0.100 0.000 2.260 184 L HA 0.333 4.702 4.340 0.048 0.000 0.289 184 L C -0.489 176.441 176.870 0.101 0.000 1.057 184 L CA -0.443 54.446 54.840 0.081 0.000 0.811 184 L CB 0.752 42.876 42.059 0.108 0.000 1.184 184 L HN 0.202 nan 8.230 nan 0.000 0.429 185 V N 2.410 122.297 119.914 -0.045 0.000 3.158 185 V HA 1.062 5.211 4.120 0.048 0.000 0.315 185 V C -0.369 175.666 176.094 -0.098 0.000 1.148 185 V CA -0.350 61.887 62.300 -0.105 0.000 1.042 185 V CB 1.398 32.955 31.823 -0.442 0.000 1.101 185 V HN 1.069 nan 8.190 nan 0.000 0.448 186 A N 1.981 124.722 122.820 -0.133 0.000 2.398 186 A HA 0.868 5.217 4.320 0.048 0.000 0.301 186 A C -1.065 176.396 177.584 -0.206 0.000 1.041 186 A CA -0.682 51.280 52.037 -0.125 0.000 0.711 186 A CB 1.359 20.317 19.000 -0.071 0.000 1.240 186 A HN 0.992 nan 8.150 nan 0.000 0.420 187 L N 1.841 122.938 121.223 -0.210 0.000 2.313 187 L HA 0.484 4.853 4.340 0.048 0.000 0.283 187 L C -0.239 176.525 176.870 -0.177 0.000 1.013 187 L CA -0.327 54.361 54.840 -0.254 0.000 0.816 187 L CB 1.840 43.725 42.059 -0.292 0.000 1.236 187 L HN 0.738 nan 8.230 nan 0.000 0.419 188 E N 4.615 124.692 120.200 -0.205 0.000 2.063 188 E HA 0.364 4.743 4.350 0.048 0.000 0.265 188 E C -0.771 175.646 176.600 -0.305 0.000 0.919 188 E CA -0.645 55.634 56.400 -0.201 0.000 0.756 188 E CB 1.680 31.256 29.700 -0.207 0.000 1.120 188 E HN 0.334 nan 8.360 nan 0.000 0.414 189 I N 3.162 123.648 120.570 -0.140 0.000 2.395 189 I HA 0.182 4.381 4.170 0.048 0.000 0.289 189 I C 0.311 176.397 176.117 -0.052 0.000 1.023 189 I CA -0.598 60.658 61.300 -0.073 0.000 1.350 189 I CB -0.260 37.839 38.000 0.165 0.000 1.409 189 I HN 0.351 nan 8.210 nan 0.000 0.507 190 F N 3.737 123.719 119.950 0.054 0.000 2.529 190 F HA 0.041 4.596 4.527 0.047 0.000 0.365 190 F C 1.810 177.503 175.800 -0.178 0.000 1.102 190 F CA -0.101 57.855 58.000 -0.074 0.000 1.271 190 F CB 0.378 39.355 39.000 -0.038 0.000 1.120 190 F HN 0.567 nan 8.300 nan 0.000 0.579 191 S N -0.548 114.944 115.700 -0.346 0.000 2.593 191 S HA 0.116 4.615 4.470 0.048 0.000 0.217 191 S C -0.320 174.167 174.600 -0.189 0.000 0.966 191 S CA 0.052 57.786 58.200 -0.777 0.000 0.914 191 S CB -0.794 61.676 63.200 -1.217 0.000 0.776 191 S HN 0.692 nan 8.310 nan 0.000 0.523 192 D N -0.755 119.616 120.400 -0.047 0.000 2.599 192 D HA 0.266 4.935 4.640 0.048 0.000 0.252 192 D C 0.822 177.120 176.300 -0.004 0.000 1.232 192 D CA -0.952 53.038 54.000 -0.017 0.000 0.819 192 D CB 0.144 40.911 40.800 -0.055 0.000 1.401 192 D HN -0.125 nan 8.370 nan 0.000 0.429 193 L N 0.349 121.568 121.223 -0.005 0.000 2.079 193 L HA -0.086 4.283 4.340 0.048 0.000 0.210 193 L C 2.210 179.032 176.870 -0.079 0.000 1.081 193 L CA 1.601 56.433 54.840 -0.015 0.000 0.752 193 L CB -1.072 40.983 42.059 -0.006 0.000 0.896 193 L HN 0.537 nan 8.230 nan 0.000 0.433 194 R N -0.454 119.981 120.500 -0.108 0.000 2.193 194 R HA 0.078 4.447 4.340 0.048 0.000 0.213 194 R C 1.090 177.209 176.300 -0.302 0.000 1.055 194 R CA 0.631 56.636 56.100 -0.158 0.000 0.995 194 R CB -0.157 30.073 30.300 -0.116 0.000 0.893 194 R HN 0.481 nan 8.270 nan 0.000 0.459 195 G N 1.273 109.852 108.800 -0.368 0.000 2.291 195 G HA2 -0.261 3.728 3.960 0.048 0.000 0.271 195 G HA3 -0.261 3.728 3.960 0.048 0.000 0.271 195 G C 0.626 175.268 174.900 -0.431 0.000 1.099 195 G CA 0.539 45.181 45.100 -0.765 0.000 0.919 195 G HN 0.442 nan 8.290 nan 0.000 0.496 196 T N -3.003 111.434 114.554 -0.196 0.000 3.081 196 T HA 0.435 4.814 4.350 0.048 0.000 0.255 196 T C 0.769 175.441 174.700 -0.046 0.000 1.113 196 T CA 1.381 63.415 62.100 -0.110 0.000 1.082 196 T CB 0.116 68.932 68.868 -0.087 0.000 0.939 196 T HN 1.365 nan 8.240 nan 0.000 0.506 197 K N -0.208 120.189 120.400 -0.004 0.000 2.658 197 K HA 0.534 4.883 4.320 0.048 0.000 0.293 197 K C -1.341 175.285 176.600 0.043 0.000 1.026 197 K CA -1.006 55.288 56.287 0.012 0.000 0.871 197 K CB 0.963 33.423 32.500 -0.067 0.000 1.524 197 K HN 0.067 nan 8.250 nan 0.000 0.400 198 T N -1.528 113.005 114.554 -0.035 0.000 2.924 198 T HA 0.643 5.022 4.350 0.048 0.000 0.291 198 T C -0.538 174.064 174.700 -0.164 0.000 1.045 198 T CA -0.778 61.256 62.100 -0.110 0.000 1.015 198 T CB 0.611 69.427 68.868 -0.087 0.000 1.103 198 T HN 0.310 nan 8.240 nan 0.000 0.496 199 F N 1.307 121.238 119.950 -0.032 0.000 2.378 199 F HA 0.488 5.044 4.527 0.049 0.000 0.319 199 F C -1.909 173.850 175.800 -0.069 0.000 1.155 199 F CA -2.109 55.865 58.000 -0.044 0.000 1.157 199 F CB -0.128 38.841 39.000 -0.052 0.000 1.252 199 F HN 0.366 nan 8.300 nan 0.000 0.550 200 P HA 0.006 nan 4.420 nan 0.000 0.265 200 P C -2.409 174.886 177.300 -0.008 0.000 1.187 200 P CA -0.614 62.505 63.100 0.031 0.000 0.766 200 P CB -0.263 31.441 31.700 0.006 0.000 0.820 201 P HA -0.023 nan 4.420 nan 0.000 0.265 201 P C -0.719 176.501 177.300 -0.134 0.000 1.187 201 P CA 0.680 63.731 63.100 -0.081 0.000 0.766 201 P CB 0.539 32.195 31.700 -0.073 0.000 0.820 202 L N 3.694 124.829 121.223 -0.147 0.000 2.259 202 L HA 0.288 4.657 4.340 0.048 0.000 0.288 202 L C 1.062 177.891 176.870 -0.068 0.000 1.051 202 L CA -0.300 54.409 54.840 -0.218 0.000 0.824 202 L CB 0.689 42.674 42.059 -0.123 0.000 1.206 202 L HN 0.431 nan 8.230 nan 0.000 0.429 203 T N -0.202 114.319 114.554 -0.054 0.000 2.823 203 T HA 0.897 5.276 4.350 0.048 0.000 0.279 203 T C 0.098 174.915 174.700 0.196 0.000 0.998 203 T CA -0.589 61.538 62.100 0.045 0.000 0.994 203 T CB 2.461 71.328 68.868 -0.002 0.000 0.960 203 T HN 0.755 nan 8.240 nan 0.000 0.448 204 G N 1.518 110.403 108.800 0.142 0.000 2.342 204 G HA2 0.473 4.461 3.960 0.048 0.000 0.297 204 G HA3 0.473 4.461 3.960 0.048 0.000 0.297 204 G C -1.947 172.981 174.900 0.047 0.000 1.313 204 G CA -1.136 44.044 45.100 0.134 0.000 0.830 204 G HN 0.756 nan 8.290 nan 0.000 0.506 205 K N 0.374 120.788 120.400 0.023 0.000 2.164 205 K HA 0.486 4.835 4.320 0.048 0.000 0.258 205 K C -0.124 176.467 176.600 -0.014 0.000 0.951 205 K CA -0.881 55.406 56.287 -0.001 0.000 0.844 205 K CB 2.167 34.673 32.500 0.009 0.000 1.099 205 K HN 0.260 nan 8.250 nan 0.000 0.435 206 I N 2.109 122.663 120.570 -0.026 0.000 2.668 206 I HA -0.111 4.088 4.170 0.048 0.000 0.285 206 I C 1.072 177.192 176.117 0.005 0.000 1.168 206 I CA 0.199 61.499 61.300 0.000 0.000 1.424 206 I CB 0.109 38.105 38.000 -0.007 0.000 1.377 206 I HN 0.793 nan 8.210 nan 0.000 0.560 207 C N 4.847 124.148 119.300 0.001 0.000 2.820 207 C HA 0.158 4.647 4.460 0.048 0.000 0.323 207 C C 0.741 175.725 174.990 -0.011 0.000 1.279 207 C CA -0.031 58.979 59.018 -0.013 0.000 1.790 207 C CB -0.852 26.866 27.740 -0.037 0.000 2.328 207 C HN 0.981 nan 8.230 nan 0.000 0.579 208 N N 0.702 119.401 118.700 -0.002 0.000 2.961 208 N HA 0.640 5.409 4.740 0.048 0.000 0.245 208 N C -1.188 174.309 175.510 -0.023 0.000 1.404 208 N CA -0.799 52.239 53.050 -0.020 0.000 0.880 208 N CB 0.703 39.161 38.487 -0.049 0.000 1.461 208 N HN 0.224 nan 8.380 nan 0.000 0.510 209 L N -3.651 117.527 121.223 -0.075 0.000 2.568 209 L HA 0.926 5.295 4.340 0.048 0.000 0.257 209 L C -1.605 175.137 176.870 -0.212 0.000 1.024 209 L CA -0.880 53.835 54.840 -0.207 0.000 0.854 209 L CB 2.304 44.264 42.059 -0.163 0.000 1.460 209 L HN 0.733 nan 8.230 nan 0.000 0.409 210 Q N 1.064 120.684 119.800 -0.299 0.000 2.364 210 Q HA 0.459 4.828 4.340 0.048 0.000 0.251 210 Q C -1.846 174.028 176.000 -0.210 0.000 0.927 210 Q CA -0.328 55.355 55.803 -0.199 0.000 0.924 210 Q CB 1.879 30.532 28.738 -0.141 0.000 1.419 210 Q HN 0.757 nan 8.270 nan 0.000 0.427 211 R N 1.563 121.962 120.500 -0.168 0.000 2.357 211 R HA 0.774 5.143 4.340 0.048 0.000 0.296 211 R C -0.255 175.965 176.300 -0.133 0.000 1.052 211 R CA -0.093 55.922 56.100 -0.142 0.000 0.988 211 R CB 1.329 31.561 30.300 -0.113 0.000 1.025 211 R HN 0.819 nan 8.270 nan 0.000 0.469 212 S N 1.606 117.208 115.700 -0.163 0.000 2.745 212 S HA 0.227 4.726 4.470 0.048 0.000 0.306 212 S C 0.585 175.028 174.600 -0.263 0.000 1.137 212 S CA -0.939 57.125 58.200 -0.226 0.000 0.900 212 S CB 0.991 64.006 63.200 -0.310 0.000 1.176 212 S HN 0.510 nan 8.310 nan 0.000 0.520 213 L N 0.635 121.662 121.223 -0.327 0.000 2.042 213 L HA -0.052 4.317 4.340 0.048 0.000 0.210 213 L C 1.844 178.463 176.870 -0.419 0.000 1.076 213 L CA 2.097 56.694 54.840 -0.404 0.000 0.749 213 L CB -0.957 40.757 42.059 -0.576 0.000 0.893 213 L HN 0.836 nan 8.230 nan 0.000 0.432 214 H N -0.774 118.162 119.070 -0.223 0.000 2.575 214 H HA 0.290 4.872 4.556 0.045 0.000 0.267 214 H C -0.149 175.141 175.328 -0.064 0.000 0.966 214 H CA 0.660 56.622 56.048 -0.142 0.000 1.165 214 H CB -0.156 29.545 29.762 -0.101 0.000 1.433 214 H HN 0.631 nan 8.280 nan 0.000 0.544 215 H N -2.650 116.465 119.070 0.075 0.000 2.935 215 H HA 0.572 5.154 4.556 0.043 0.000 0.297 215 H C -1.541 173.770 175.328 -0.029 0.000 1.423 215 H CA -0.896 55.180 56.048 0.047 0.000 1.161 215 H CB 0.924 30.728 29.762 0.071 0.000 1.841 215 H HN 0.019 nan 8.280 nan 0.000 0.506 216 A N 1.921 124.859 122.820 0.195 0.000 2.305 216 A HA 0.552 4.901 4.320 0.048 0.000 0.322 216 A C -0.062 177.415 177.584 -0.178 0.000 1.187 216 A CA -0.820 51.192 52.037 -0.042 0.000 0.825 216 A CB 1.201 20.171 19.000 -0.050 0.000 1.164 216 A HN 0.676 nan 8.150 nan 0.000 0.498 217 R N 1.982 122.233 120.500 -0.415 0.000 2.637 217 R HA 0.629 4.998 4.340 0.048 0.000 0.291 217 R C -1.977 173.803 176.300 -0.867 0.000 0.963 217 R CA -0.286 55.528 56.100 -0.477 0.000 0.901 217 R CB 1.068 31.245 30.300 -0.206 0.000 1.160 217 R HN 0.716 nan 8.270 nan 0.000 0.457 218 Y N 0.155 120.147 120.300 -0.512 0.000 2.524 218 Y HA 0.510 5.090 4.550 0.050 0.000 0.347 218 Y C 0.494 176.150 175.900 -0.406 0.000 1.005 218 Y CA -0.838 56.943 58.100 -0.531 0.000 1.025 218 Y CB 2.564 40.500 38.460 -0.873 0.000 1.275 218 Y HN 0.768 nan 8.280 nan 0.000 0.460 219 G N 2.048 110.810 108.800 -0.063 0.000 2.379 219 G HA2 0.626 4.615 3.960 0.048 0.000 0.327 219 G HA3 0.626 4.615 3.960 0.048 0.000 0.327 219 G C -2.016 172.880 174.900 -0.006 0.000 1.145 219 G CA -0.524 44.548 45.100 -0.046 0.000 0.905 219 G HN 0.454 nan 8.290 nan 0.000 0.466 220 L N 0.481 121.685 121.223 -0.031 0.000 2.370 220 L HA 0.692 5.061 4.340 0.048 0.000 0.266 220 L C -0.476 176.236 176.870 -0.263 0.000 1.002 220 L CA -0.877 53.923 54.840 -0.066 0.000 0.818 220 L CB 2.504 44.589 42.059 0.044 0.000 1.325 220 L HN 0.616 nan 8.230 nan 0.000 0.418 221 E N 2.642 122.713 120.200 -0.215 0.000 2.191 221 E HA 0.398 4.777 4.350 0.048 0.000 0.263 221 E C -1.350 175.157 176.600 -0.155 0.000 0.881 221 E CA -0.678 55.567 56.400 -0.259 0.000 0.757 221 E CB 0.818 30.448 29.700 -0.117 0.000 1.147 221 E HN 0.370 nan 8.360 nan 0.000 0.414 222 F N 2.968 122.922 119.950 0.006 0.000 2.450 222 F HA 0.136 4.692 4.527 0.049 0.000 0.339 222 F C 1.148 176.946 175.800 -0.004 0.000 1.146 222 F CA -0.572 57.426 58.000 -0.003 0.000 1.267 222 F CB 0.144 39.139 39.000 -0.007 0.000 1.178 222 F HN 0.507 nan 8.300 nan 0.000 0.585 223 N N 0.011 118.842 118.700 0.218 0.000 2.538 223 N HA 0.126 4.895 4.740 0.048 0.000 0.292 223 N C 0.812 176.374 175.510 0.088 0.000 1.262 223 N CA -0.550 52.565 53.050 0.109 0.000 0.976 223 N CB -0.075 38.454 38.487 0.069 0.000 1.161 223 N HN 0.691 nan 8.380 nan 0.000 0.598 224 E N -0.267 119.961 120.200 0.046 0.000 2.049 224 E HA -0.360 4.019 4.350 0.048 0.000 0.198 224 E C 1.318 177.913 176.600 -0.009 0.000 1.007 224 E CA 1.645 58.058 56.400 0.022 0.000 0.809 224 E CB -0.141 29.566 29.700 0.012 0.000 0.749 224 E HN 0.750 nan 8.360 nan 0.000 0.450 225 E N -0.589 119.600 120.200 -0.018 0.000 2.097 225 E HA -0.196 4.183 4.350 0.048 0.000 0.196 225 E C 2.042 178.573 176.600 -0.115 0.000 1.000 225 E CA 1.357 57.726 56.400 -0.052 0.000 0.804 225 E CB -0.416 29.260 29.700 -0.041 0.000 0.740 225 E HN 0.403 nan 8.360 nan 0.000 0.454 226 G N 0.782 109.510 108.800 -0.119 0.000 2.446 226 G HA2 -0.285 3.704 3.960 0.048 0.000 0.217 226 G HA3 -0.285 3.704 3.960 0.048 0.000 0.217 226 G C 1.630 176.210 174.900 -0.534 0.000 1.168 226 G CA 0.861 45.748 45.100 -0.356 0.000 0.771 226 G HN 0.203 nan 8.290 nan 0.000 0.551 227 R N 0.295 120.696 120.500 -0.166 0.000 2.091 227 R HA -0.065 4.304 4.340 0.048 0.000 0.238 227 R C 2.457 178.680 176.300 -0.129 0.000 1.136 227 R CA 1.491 57.549 56.100 -0.069 0.000 0.959 227 R CB -0.524 29.808 30.300 0.053 0.000 0.856 227 R HN 0.477 nan 8.270 nan 0.000 0.437 228 N N 0.305 118.935 118.700 -0.116 0.000 2.084 228 N HA -0.129 4.640 4.740 0.048 0.000 0.190 228 N C 1.401 176.829 175.510 -0.137 0.000 1.030 228 N CA 1.029 54.020 53.050 -0.098 0.000 0.849 228 N CB -0.093 38.351 38.487 -0.071 0.000 1.012 228 N HN 0.205 nan 8.380 nan 0.000 0.423 229 N N 0.796 119.379 118.700 -0.196 0.000 2.331 229 N HA -0.019 4.750 4.740 0.048 0.000 0.180 229 N C 1.489 176.838 175.510 -0.269 0.000 1.019 229 N CA 0.597 53.523 53.050 -0.207 0.000 0.881 229 N CB -0.248 38.114 38.487 -0.209 0.000 0.972 229 N HN 0.225 nan 8.380 nan 0.000 0.435 230 A N 1.184 123.781 122.820 -0.372 0.000 1.929 230 A HA -0.110 4.239 4.320 0.048 0.000 0.216 230 A C 2.175 179.656 177.584 -0.172 0.000 1.176 230 A CA 1.211 53.055 52.037 -0.320 0.000 0.628 230 A CB -0.345 18.433 19.000 -0.370 0.000 0.816 230 A HN 0.246 nan 8.150 nan 0.000 0.444 231 K N -0.043 120.276 120.400 -0.135 0.000 2.057 231 K HA -0.227 4.122 4.320 0.048 0.000 0.207 231 K C 1.947 178.480 176.600 -0.112 0.000 1.049 231 K CA 1.744 57.975 56.287 -0.093 0.000 0.931 231 K CB -0.256 32.206 32.500 -0.064 0.000 0.714 231 K HN 0.487 nan 8.250 nan 0.000 0.440 232 N N 0.794 119.420 118.700 -0.124 0.000 2.120 232 N HA -0.181 4.587 4.740 0.048 0.000 0.188 232 N C 1.825 177.229 175.510 -0.177 0.000 1.024 232 N CA 1.191 54.173 53.050 -0.113 0.000 0.852 232 N CB -0.148 38.289 38.487 -0.084 0.000 1.003 232 N HN 0.250 nan 8.380 nan 0.000 0.424 233 L N 0.046 121.099 121.223 -0.283 0.000 2.027 233 L HA -0.065 4.304 4.340 0.048 0.000 0.206 233 L C 2.087 178.752 176.870 -0.342 0.000 1.074 233 L CA 1.011 55.554 54.840 -0.495 0.000 0.745 233 L CB -0.308 41.413 42.059 -0.564 0.000 0.898 233 L HN 0.297 nan 8.230 nan 0.000 0.433 234 L N -0.183 120.900 121.223 -0.233 0.000 2.079 234 L HA -0.231 4.138 4.340 0.048 0.000 0.210 234 L C 2.728 179.493 176.870 -0.175 0.000 1.081 234 L CA 1.189 55.908 54.840 -0.200 0.000 0.752 234 L CB -0.739 41.210 42.059 -0.183 0.000 0.896 234 L HN 0.348 nan 8.230 nan 0.000 0.433 235 A N -0.845 121.890 122.820 -0.142 0.000 2.125 235 A HA -0.192 4.157 4.320 0.048 0.000 0.219 235 A C 1.988 179.529 177.584 -0.071 0.000 1.156 235 A CA 1.248 53.227 52.037 -0.097 0.000 0.671 235 A CB -0.277 18.681 19.000 -0.071 0.000 0.794 235 A HN 0.559 nan 8.150 nan 0.000 0.459 236 Q N -0.855 118.894 119.800 -0.085 0.000 2.247 236 Q HA 0.361 4.730 4.340 0.048 0.000 0.204 236 Q C -0.587 175.406 176.000 -0.011 0.000 0.872 236 Q CA -0.191 55.599 55.803 -0.022 0.000 0.951 236 Q CB 0.380 29.140 28.738 0.036 0.000 1.099 236 Q HN 0.558 nan 8.270 nan 0.000 0.501 237 L N 0.591 121.783 121.223 -0.052 0.000 2.344 237 L HA 0.486 4.855 4.340 0.048 0.000 0.272 237 L C -0.020 176.849 176.870 -0.001 0.000 1.035 237 L CA -0.837 53.990 54.840 -0.021 0.000 0.807 237 L CB 1.054 43.081 42.059 -0.053 0.000 1.237 237 L HN -0.183 nan 8.230 nan 0.000 0.442 238 K N 1.575 122.000 120.400 0.042 0.000 2.267 238 K HA 0.400 4.749 4.320 0.048 0.000 0.246 238 K C -1.479 175.209 176.600 0.146 0.000 0.954 238 K CA -0.634 55.695 56.287 0.070 0.000 0.824 238 K CB 1.874 34.403 32.500 0.049 0.000 1.167 238 K HN 0.314 nan 8.250 nan 0.000 0.431 239 F N 4.645 124.593 119.950 -0.004 0.000 2.361 239 F HA 0.231 4.780 4.527 0.037 0.000 0.364 239 F C 0.809 176.624 175.800 0.025 0.000 1.120 239 F CA -1.257 56.754 58.000 0.019 0.000 1.102 239 F CB 0.355 39.373 39.000 0.029 0.000 1.183 239 F HN 0.559 nan 8.300 nan 0.000 0.476 240 N N 3.257 121.749 118.700 -0.346 0.000 2.370 240 N HA 0.232 5.001 4.740 0.048 0.000 0.198 240 N C 1.240 176.366 175.510 -0.640 0.000 1.156 240 N CA 0.563 53.386 53.050 -0.380 0.000 0.839 240 N CB 0.285 38.674 38.487 -0.164 0.000 0.989 240 N HN 0.882 nan 8.380 nan 0.000 0.468 241 G N -1.585 106.293 108.800 -1.537 0.000 2.254 241 G HA2 -0.302 3.687 3.960 0.048 0.000 0.225 241 G HA3 -0.302 3.687 3.960 0.048 0.000 0.225 241 G C 1.021 175.636 174.900 -0.475 0.000 1.003 241 G CA 0.544 44.968 45.100 -1.127 0.000 0.622 241 G HN 0.411 nan 8.290 nan 0.000 0.507 242 T N 0.394 114.796 114.554 -0.252 0.000 2.999 242 T HA 0.412 4.791 4.350 0.048 0.000 0.247 242 T C 0.557 175.437 174.700 0.300 0.000 1.012 242 T CA 1.547 63.700 62.100 0.088 0.000 1.048 242 T CB 0.461 69.347 68.868 0.029 0.000 1.020 242 T HN 1.051 nan 8.240 nan 0.000 0.478 243 K N 0.144 120.749 120.400 0.341 0.000 2.842 243 K HA 0.390 4.739 4.320 0.048 0.000 0.293 243 K C -1.825 175.014 176.600 0.398 0.000 1.068 243 K CA -0.970 55.566 56.287 0.415 0.000 0.827 243 K CB 0.228 32.861 32.500 0.221 0.000 1.524 243 K HN -0.068 nan 8.250 nan 0.000 0.368 244 L N 1.652 123.056 121.223 0.300 0.000 2.371 244 L HA 0.486 4.855 4.340 0.048 0.000 0.272 244 L C 0.172 177.121 176.870 0.131 0.000 1.124 244 L CA -0.277 54.684 54.840 0.203 0.000 0.816 244 L CB 1.233 43.358 42.059 0.111 0.000 1.129 244 L HN 0.959 nan 8.230 nan 0.000 0.448 245 T N -0.388 114.227 114.554 0.101 0.000 2.864 245 T HA 0.550 4.929 4.350 0.048 0.000 0.299 245 T C -0.421 174.330 174.700 0.084 0.000 1.166 245 T CA -0.969 61.183 62.100 0.086 0.000 1.007 245 T CB 1.204 70.113 68.868 0.069 0.000 1.219 245 T HN 0.316 nan 8.240 nan 0.000 0.506 246 L N 2.050 123.335 121.223 0.103 0.000 2.461 246 L HA 0.298 4.667 4.340 0.048 0.000 0.272 246 L C 1.263 178.186 176.870 0.088 0.000 1.197 246 L CA -0.532 54.384 54.840 0.126 0.000 0.836 246 L CB 0.088 42.238 42.059 0.153 0.000 1.105 246 L HN 0.730 nan 8.230 nan 0.000 0.477 247 N N 0.000 118.752 118.700 0.087 0.000 1.763 247 N HA 0.000 4.769 4.740 0.048 0.000 0.220 247 N CA 0.000 53.085 53.050 0.058 0.000 0.885 247 N CB 0.000 38.520 38.487 0.055 0.000 1.341 247 N HN 0.000 nan 8.380 nan 0.000 0.667