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 2nti_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKVVYDDVRV LKDIIQALAR LVDEAVLKFK QDSVELVALD RAHISLISVN DATA SEQUENCE LPREMFKEYD VNDEFKFGFN TQYLMKILKV AKRKEAIEIA SESPDSVIIN DATA SEQUENCE IIGSTNREFN VRNLEVSEQE IPEINLQFDI SATISSDGFK SAISEVSTVT DATA SEQUENCE DNVVVEGHED RILIKAEGES EVEVEFSKDT GGLQDLEFSK ESKNSYSAEY DATA SEQUENCE LDDVLSLTKL SDYVKISFGN QKPLQLFFNM EGGGKVTYLL APKV 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 0.000 176.019 176.300 -0.468 0.000 1.140 1 M CA 0.000 55.037 55.300 -0.438 0.000 0.988 1 M CB 0.000 32.281 32.600 -0.532 0.000 1.302 2 K N 1.395 121.540 120.400 -0.424 0.000 2.565 2 K HA 0.776 5.096 4.320 0.000 0.000 0.251 2 K C -2.029 174.366 176.600 -0.342 0.000 0.956 2 K CA -0.669 55.404 56.287 -0.356 0.000 0.809 2 K CB 2.283 34.649 32.500 -0.223 0.000 1.267 2 K HN 1.372 nan 8.250 nan 0.000 0.438 3 V N 0.419 120.150 119.914 -0.305 0.000 2.789 3 V HA 0.779 4.899 4.120 0.000 0.000 0.311 3 V C -1.196 174.938 176.094 0.066 0.000 1.073 3 V CA -0.729 61.478 62.300 -0.155 0.000 0.921 3 V CB 1.878 33.540 31.823 -0.268 0.000 1.009 3 V HN 0.379 nan 8.190 nan 0.000 0.426 4 V N 4.662 124.714 119.914 0.230 0.000 2.531 4 V HA 0.544 4.664 4.120 0.000 0.000 0.301 4 V C -1.178 175.189 176.094 0.455 0.000 1.034 4 V CA -0.463 61.993 62.300 0.260 0.000 0.865 4 V CB 1.601 33.508 31.823 0.140 0.000 0.995 4 V HN 0.976 nan 8.190 nan 0.000 0.424 5 Y N 2.431 122.876 120.300 0.240 0.000 2.391 5 Y HA 0.491 5.041 4.550 0.000 0.000 0.341 5 Y C 0.656 176.570 175.900 0.024 0.000 0.965 5 Y CA -0.693 57.471 58.100 0.106 0.000 1.067 5 Y CB 2.225 40.721 38.460 0.061 0.000 1.199 5 Y HN 0.708 nan 8.280 nan 0.000 0.450 6 D N 1.564 121.615 120.400 -0.582 0.000 2.249 6 D HA -0.020 4.620 4.640 0.000 0.000 0.205 6 D C -0.251 175.831 176.300 -0.364 0.000 0.962 6 D CA 1.235 55.012 54.000 -0.372 0.000 0.860 6 D CB 0.283 40.888 40.800 -0.325 0.000 0.955 6 D HN 0.445 nan 8.370 nan 0.000 0.505 7 D N 0.284 120.297 120.400 -0.644 0.000 2.514 7 D HA 0.025 4.666 4.640 0.000 0.000 0.267 7 D C 1.355 177.714 176.300 0.099 0.000 1.165 7 D CA -0.298 53.554 54.000 -0.248 0.000 0.958 7 D CB 0.738 41.391 40.800 -0.245 0.000 0.992 7 D HN -0.107 nan 8.370 nan 0.000 0.506 8 V N 1.968 121.942 119.914 0.100 0.000 3.026 8 V HA -0.131 3.990 4.120 0.000 0.000 0.265 8 V C 2.073 178.213 176.094 0.077 0.000 1.121 8 V CA 1.226 63.613 62.300 0.144 0.000 1.142 8 V CB -0.401 31.467 31.823 0.074 0.000 0.730 8 V HN 0.180 nan 8.190 nan 0.000 0.503 9 R N 0.412 120.942 120.500 0.050 0.000 2.092 9 R HA 0.008 4.348 4.340 0.000 0.000 0.231 9 R C 2.040 178.346 176.300 0.010 0.000 1.119 9 R CA 2.072 58.179 56.100 0.012 0.000 0.970 9 R CB -1.030 29.266 30.300 -0.007 0.000 0.864 9 R HN 0.441 nan 8.270 nan 0.000 0.440 10 V N 0.406 120.354 119.914 0.057 0.000 2.358 10 V HA -0.171 3.949 4.120 0.000 0.000 0.246 10 V C 2.054 178.128 176.094 -0.032 0.000 1.047 10 V CA 1.477 63.791 62.300 0.023 0.000 1.035 10 V CB -0.448 31.432 31.823 0.095 0.000 0.658 10 V HN 0.273 nan 8.190 nan 0.000 0.452 11 L N 0.100 121.313 121.223 -0.017 0.000 2.093 11 L HA -0.123 4.217 4.340 0.000 0.000 0.208 11 L C 2.335 179.166 176.870 -0.066 0.000 1.085 11 L CA 1.905 56.699 54.840 -0.078 0.000 0.755 11 L CB -0.836 41.182 42.059 -0.067 0.000 0.904 11 L HN 0.209 nan 8.230 nan 0.000 0.435 12 K N -0.789 119.583 120.400 -0.046 0.000 2.147 12 K HA -0.164 4.156 4.320 0.000 0.000 0.205 12 K C 1.541 178.099 176.600 -0.070 0.000 1.049 12 K CA 1.450 57.701 56.287 -0.059 0.000 0.936 12 K CB -0.011 32.460 32.500 -0.047 0.000 0.722 12 K HN 0.402 nan 8.250 nan 0.000 0.446 13 D N 0.515 120.868 120.400 -0.078 0.000 2.183 13 D HA -0.093 4.548 4.640 0.000 0.000 0.203 13 D C 1.897 178.121 176.300 -0.126 0.000 0.969 13 D CA 0.853 54.790 54.000 -0.105 0.000 0.842 13 D CB 0.048 40.775 40.800 -0.121 0.000 0.957 13 D HN 0.270 nan 8.370 nan 0.000 0.484 14 I N 0.863 121.364 120.570 -0.115 0.000 2.233 14 I HA -0.192 3.978 4.170 0.000 0.000 0.243 14 I C 2.116 178.191 176.117 -0.069 0.000 1.093 14 I CA 0.548 61.783 61.300 -0.107 0.000 1.380 14 I CB 0.031 37.975 38.000 -0.093 0.000 1.067 14 I HN -0.062 nan 8.210 nan 0.000 0.413 15 I N 0.501 121.038 120.570 -0.055 0.000 2.546 15 I HA -0.236 3.934 4.170 0.000 0.000 0.255 15 I C 2.490 178.592 176.117 -0.024 0.000 1.163 15 I CA 1.326 62.614 61.300 -0.022 0.000 1.457 15 I CB -1.325 36.644 38.000 -0.051 0.000 1.092 15 I HN 0.418 nan 8.210 nan 0.000 0.434 16 Q N 1.234 121.002 119.800 -0.053 0.000 2.050 16 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 16 Q C 2.362 178.327 176.000 -0.059 0.000 0.980 16 Q CA 2.342 58.112 55.803 -0.055 0.000 0.840 16 Q CB 0.032 28.729 28.738 -0.067 0.000 0.898 16 Q HN 0.460 nan 8.270 nan 0.000 0.424 17 A N 0.650 123.420 122.820 -0.084 0.000 1.902 17 A HA -0.186 4.134 4.320 0.000 0.000 0.217 17 A C 2.002 179.549 177.584 -0.062 0.000 1.181 17 A CA 1.387 53.361 52.037 -0.104 0.000 0.623 17 A CB -0.824 18.078 19.000 -0.163 0.000 0.818 17 A HN 0.495 nan 8.150 nan 0.000 0.443 18 L N -0.158 121.048 121.223 -0.028 0.000 2.012 18 L HA -0.106 4.235 4.340 0.000 0.000 0.210 18 L C 2.686 179.569 176.870 0.023 0.000 1.073 18 L CA 2.300 57.150 54.840 0.016 0.000 0.748 18 L CB -0.683 41.407 42.059 0.051 0.000 0.891 18 L HN 0.342 nan 8.230 nan 0.000 0.431 19 A N -0.827 122.006 122.820 0.022 0.000 2.019 19 A HA -0.174 4.146 4.320 0.000 0.000 0.219 19 A C 2.280 179.865 177.584 0.001 0.000 1.164 19 A CA 1.339 53.389 52.037 0.022 0.000 0.644 19 A CB -0.538 18.474 19.000 0.020 0.000 0.805 19 A HN 0.454 nan 8.150 nan 0.000 0.449 20 R N -0.885 119.603 120.500 -0.020 0.000 2.189 20 R HA 0.103 4.443 4.340 0.000 0.000 0.218 20 R C 1.546 177.825 176.300 -0.036 0.000 1.074 20 R CA 0.825 56.901 56.100 -0.041 0.000 0.991 20 R CB -0.355 29.905 30.300 -0.066 0.000 0.883 20 R HN 0.573 nan 8.270 nan 0.000 0.457 21 L N -0.891 120.336 121.223 0.006 0.000 2.388 21 L HA 0.196 4.536 4.340 0.000 0.000 0.209 21 L C 0.623 177.540 176.870 0.078 0.000 1.061 21 L CA 0.151 55.032 54.840 0.067 0.000 0.834 21 L CB 0.547 42.687 42.059 0.134 0.000 1.029 21 L HN -0.169 nan 8.230 nan 0.000 0.473 22 V N -1.301 118.640 119.914 0.045 0.000 3.087 22 V HA 0.254 4.374 4.120 0.000 0.000 0.306 22 V C -0.531 175.566 176.094 0.005 0.000 1.187 22 V CA -0.529 61.789 62.300 0.031 0.000 0.999 22 V CB 2.255 34.088 31.823 0.018 0.000 1.049 22 V HN 0.010 nan 8.190 nan 0.000 0.431 23 D N 2.090 122.488 120.400 -0.003 0.000 2.162 23 D HA 0.125 4.765 4.640 0.000 0.000 0.203 23 D C 0.270 176.542 176.300 -0.046 0.000 0.967 23 D CA 1.190 55.186 54.000 -0.007 0.000 0.840 23 D CB 0.455 41.254 40.800 -0.001 0.000 0.972 23 D HN 0.727 nan 8.370 nan 0.000 0.482 24 E N -0.911 119.224 120.200 -0.108 0.000 2.367 24 E HA 0.731 5.081 4.350 0.000 0.000 0.273 24 E C -1.135 175.249 176.600 -0.361 0.000 0.903 24 E CA -0.848 55.407 56.400 -0.242 0.000 0.764 24 E CB 2.948 32.536 29.700 -0.187 0.000 1.252 24 E HN 0.014 nan 8.360 nan 0.000 0.446 25 A N 0.973 123.356 122.820 -0.728 0.000 2.602 25 A HA 0.706 5.026 4.320 0.000 0.000 0.290 25 A C -1.614 175.408 177.584 -0.937 0.000 1.114 25 A CA -0.602 51.006 52.037 -0.715 0.000 0.683 25 A CB 1.533 20.188 19.000 -0.575 0.000 1.281 25 A HN 0.259 nan 8.150 nan 0.000 0.416 26 V N 1.007 120.648 119.914 -0.455 0.000 2.444 26 V HA 0.435 4.555 4.120 0.000 0.000 0.294 26 V C -1.071 175.034 176.094 0.018 0.000 1.022 26 V CA -0.468 61.702 62.300 -0.217 0.000 0.850 26 V CB 1.301 33.053 31.823 -0.119 0.000 0.992 26 V HN 0.696 nan 8.190 nan 0.000 0.426 27 L N 5.021 126.395 121.223 0.251 0.000 2.261 27 L HA 0.461 4.801 4.340 0.000 0.000 0.289 27 L C 0.187 177.140 176.870 0.137 0.000 1.059 27 L CA -0.123 54.836 54.840 0.198 0.000 0.816 27 L CB 0.880 43.144 42.059 0.342 0.000 1.191 27 L HN 0.583 nan 8.230 nan 0.000 0.431 28 K N 4.350 124.739 120.400 -0.018 0.000 2.299 28 K HA 0.361 4.682 4.320 0.000 0.000 0.268 28 K C -1.069 175.528 176.600 -0.006 0.000 1.075 28 K CA -0.229 56.090 56.287 0.053 0.000 0.936 28 K CB 0.191 32.709 32.500 0.030 0.000 1.228 28 K HN 0.232 nan 8.250 nan 0.000 0.454 29 F N 3.721 123.773 119.950 0.169 0.000 2.444 29 F HA 0.268 4.795 4.527 0.000 0.000 0.360 29 F C 0.625 176.502 175.800 0.128 0.000 1.106 29 F CA -0.056 58.022 58.000 0.130 0.000 1.170 29 F CB 0.730 39.773 39.000 0.072 0.000 1.113 29 F HN 0.256 nan 8.300 nan 0.000 0.521 30 K N 1.728 122.296 120.400 0.280 0.000 2.279 30 K HA 0.322 4.642 4.320 0.000 0.000 0.238 30 K C 0.740 177.515 176.600 0.293 0.000 1.084 30 K CA -0.939 55.482 56.287 0.223 0.000 0.885 30 K CB 1.290 33.875 32.500 0.142 0.000 1.319 30 K HN 0.477 nan 8.250 nan 0.000 0.494 31 Q N 0.621 120.546 119.800 0.209 0.000 2.167 31 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 31 Q C 0.391 176.497 176.000 0.178 0.000 0.970 31 Q CA 1.500 57.435 55.803 0.220 0.000 0.855 31 Q CB 0.189 29.004 28.738 0.128 0.000 0.911 31 Q HN 0.468 nan 8.270 nan 0.000 0.438 32 D N -0.876 119.572 120.400 0.081 0.000 2.423 32 D HA 0.054 4.695 4.640 0.000 0.000 0.212 32 D C 0.485 176.713 176.300 -0.120 0.000 1.060 32 D CA 0.492 54.468 54.000 -0.040 0.000 0.872 32 D CB 0.873 41.671 40.800 -0.002 0.000 1.012 32 D HN 0.112 nan 8.370 nan 0.000 0.503 33 S N -0.714 114.983 115.700 -0.005 0.000 2.615 33 S HA 0.416 4.886 4.470 0.000 0.000 0.268 33 S C -1.077 173.583 174.600 0.100 0.000 1.146 33 S CA -0.918 57.292 58.200 0.016 0.000 0.818 33 S CB 1.937 65.151 63.200 0.023 0.000 1.111 33 S HN -0.173 nan 8.310 nan 0.000 0.465 34 V N 1.503 121.443 119.914 0.043 0.000 2.394 34 V HA 0.541 4.661 4.120 0.000 0.000 0.282 34 V C -0.111 175.937 176.094 -0.077 0.000 1.031 34 V CA -0.342 61.874 62.300 -0.139 0.000 0.881 34 V CB 0.882 32.495 31.823 -0.351 0.000 0.982 34 V HN 0.896 nan 8.190 nan 0.000 0.451 35 E N 4.037 124.190 120.200 -0.079 0.000 2.207 35 E HA 0.754 5.105 4.350 0.000 0.000 0.270 35 E C -1.113 175.468 176.600 -0.032 0.000 0.927 35 E CA -0.781 55.602 56.400 -0.028 0.000 0.799 35 E CB 2.993 32.693 29.700 0.000 0.000 1.172 35 E HN 0.541 nan 8.360 nan 0.000 0.404 36 L N 2.339 123.558 121.223 -0.007 0.000 2.516 36 L HA 0.473 4.813 4.340 0.000 0.000 0.267 36 L C -1.878 174.998 176.870 0.010 0.000 0.957 36 L CA -0.727 54.114 54.840 0.003 0.000 0.860 36 L CB 1.641 43.714 42.059 0.024 0.000 1.265 36 L HN 0.344 nan 8.230 nan 0.000 0.403 37 V N 3.925 123.837 119.914 -0.003 0.000 2.531 37 V HA 0.933 5.053 4.120 0.000 0.000 0.301 37 V C -0.340 175.741 176.094 -0.022 0.000 1.034 37 V CA -0.253 62.047 62.300 -0.001 0.000 0.865 37 V CB 1.571 33.392 31.823 -0.004 0.000 0.995 37 V HN 0.852 nan 8.190 nan 0.000 0.424 38 A N 5.079 127.892 122.820 -0.012 0.000 2.488 38 A HA 0.861 5.181 4.320 0.000 0.000 0.298 38 A C -1.278 176.290 177.584 -0.027 0.000 1.044 38 A CA -0.517 51.500 52.037 -0.033 0.000 0.693 38 A CB 1.377 20.358 19.000 -0.032 0.000 1.272 38 A HN 0.759 nan 8.150 nan 0.000 0.402 39 L N 2.939 124.110 121.223 -0.087 0.000 2.334 39 L HA 0.305 4.645 4.340 0.000 0.000 0.277 39 L C 0.490 177.339 176.870 -0.034 0.000 1.075 39 L CA -0.801 53.964 54.840 -0.125 0.000 0.804 39 L CB 1.158 42.990 42.059 -0.378 0.000 1.174 39 L HN 0.918 nan 8.230 nan 0.000 0.438 40 D N 3.030 123.469 120.400 0.065 0.000 2.361 40 D HA 0.001 4.641 4.640 0.000 0.000 0.239 40 D C 0.858 177.280 176.300 0.203 0.000 1.200 40 D CA -0.415 53.689 54.000 0.174 0.000 0.915 40 D CB 0.786 41.794 40.800 0.347 0.000 1.170 40 D HN 0.461 nan 8.370 nan 0.000 0.444 41 R N 0.886 121.509 120.500 0.205 0.000 2.190 41 R HA -0.228 4.112 4.340 0.000 0.000 0.255 41 R C 1.775 178.218 176.300 0.238 0.000 1.143 41 R CA 2.540 58.756 56.100 0.194 0.000 0.965 41 R CB -0.628 29.760 30.300 0.146 0.000 0.889 41 R HN 0.618 nan 8.270 nan 0.000 0.448 42 A N -0.732 122.244 122.820 0.261 0.000 2.387 42 A HA 0.082 4.402 4.320 0.000 0.000 0.234 42 A C -0.290 177.427 177.584 0.222 0.000 1.253 42 A CA -0.156 51.996 52.037 0.192 0.000 0.894 42 A CB -0.298 18.826 19.000 0.206 0.000 0.963 42 A HN 0.551 nan 8.150 nan 0.000 0.508 43 H N -1.964 117.128 119.070 0.037 0.000 2.820 43 H HA -0.162 4.395 4.556 0.000 0.000 0.295 43 H C 0.738 176.039 175.328 -0.045 0.000 1.187 43 H CA 0.754 56.803 56.048 0.001 0.000 1.144 43 H CB -1.162 28.600 29.762 -0.000 0.000 1.354 43 H HN 0.563 nan 8.280 nan 0.000 0.395 44 I N 0.321 120.886 120.570 -0.008 0.000 3.860 44 I HA 0.005 4.175 4.170 0.000 0.000 0.319 44 I C 0.665 176.649 176.117 -0.222 0.000 1.279 44 I CA 0.758 61.964 61.300 -0.156 0.000 1.220 44 I CB 0.437 38.241 38.000 -0.327 0.000 1.027 44 I HN 0.306 nan 8.210 nan 0.000 0.428 45 S N -0.314 115.286 115.700 -0.167 0.000 2.565 45 S HA 0.568 5.038 4.470 0.000 0.000 0.269 45 S C -1.288 173.244 174.600 -0.113 0.000 1.153 45 S CA -0.816 57.255 58.200 -0.215 0.000 0.835 45 S CB 2.162 65.200 63.200 -0.271 0.000 1.122 45 S HN -0.011 nan 8.310 nan 0.000 0.462 46 L N 1.623 122.747 121.223 -0.166 0.000 2.385 46 L HA 0.810 5.150 4.340 0.000 0.000 0.273 46 L C -1.338 175.565 176.870 0.055 0.000 0.990 46 L CA -0.727 54.084 54.840 -0.048 0.000 0.821 46 L CB 1.619 43.642 42.059 -0.060 0.000 1.279 46 L HN 0.914 nan 8.230 nan 0.000 0.412 47 I N 3.257 123.915 120.570 0.147 0.000 2.404 47 I HA 0.629 4.800 4.170 0.000 0.000 0.293 47 I C -0.810 175.376 176.117 0.115 0.000 0.992 47 I CA 0.412 61.842 61.300 0.216 0.000 1.149 47 I CB 1.662 39.796 38.000 0.223 0.000 1.315 47 I HN 0.631 nan 8.210 nan 0.000 0.446 48 S N 5.728 121.500 115.700 0.120 0.000 2.561 48 S HA 0.706 5.176 4.470 0.000 0.000 0.303 48 S C -1.098 173.546 174.600 0.073 0.000 1.110 48 S CA -0.570 57.680 58.200 0.084 0.000 1.034 48 S CB 1.827 65.081 63.200 0.090 0.000 1.010 48 S HN 0.400 nan 8.310 nan 0.000 0.482 49 V N 3.462 123.403 119.914 0.045 0.000 2.588 49 V HA 0.567 4.688 4.120 0.000 0.000 0.304 49 V C -0.596 175.511 176.094 0.022 0.000 1.042 49 V CA -0.837 61.477 62.300 0.023 0.000 0.877 49 V CB 1.916 33.741 31.823 0.004 0.000 0.996 49 V HN 0.855 nan 8.190 nan 0.000 0.425 50 N N 3.845 122.558 118.700 0.023 0.000 2.410 50 N HA 0.618 5.358 4.740 0.000 0.000 0.287 50 N C -1.463 174.064 175.510 0.029 0.000 1.044 50 N CA -0.457 52.610 53.050 0.030 0.000 0.881 50 N CB 1.387 39.902 38.487 0.047 0.000 1.405 50 N HN 0.657 nan 8.380 nan 0.000 0.490 51 L N 4.422 125.676 121.223 0.052 0.000 2.324 51 L HA 0.541 4.881 4.340 0.000 0.000 0.274 51 L C -2.236 174.737 176.870 0.171 0.000 1.012 51 L CA -1.972 52.930 54.840 0.103 0.000 0.859 51 L CB 1.502 43.654 42.059 0.155 0.000 1.224 51 L HN 0.383 nan 8.230 nan 0.000 0.429 52 P HA 0.023 nan 4.420 nan 0.000 0.268 52 P C 0.588 177.935 177.300 0.078 0.000 1.204 52 P CA -0.284 62.846 63.100 0.051 0.000 0.768 52 P CB 0.636 32.356 31.700 0.033 0.000 0.842 53 R N 3.335 123.730 120.500 -0.176 0.000 2.153 53 R HA -0.263 4.077 4.340 0.000 0.000 0.252 53 R C 0.792 177.085 176.300 -0.011 0.000 1.158 53 R CA 2.030 57.861 56.100 -0.448 0.000 0.975 53 R CB -0.434 29.390 30.300 -0.792 0.000 0.871 53 R HN 0.371 nan 8.270 nan 0.000 0.450 54 E N 0.661 120.867 120.200 0.009 0.000 2.331 54 E HA -0.181 4.169 4.350 0.000 0.000 0.199 54 E C 1.707 178.358 176.600 0.084 0.000 1.008 54 E CA 1.705 58.133 56.400 0.047 0.000 0.843 54 E CB -0.232 29.482 29.700 0.024 0.000 0.761 54 E HN 0.695 nan 8.360 nan 0.000 0.507 55 M N -2.023 117.648 119.600 0.118 0.000 2.495 55 M HA 0.262 4.742 4.480 0.000 0.000 0.237 55 M C -0.343 175.967 176.300 0.017 0.000 1.131 55 M CA 0.285 55.612 55.300 0.045 0.000 1.032 55 M CB 0.364 32.964 32.600 -0.001 0.000 1.513 55 M HN -0.235 nan 8.290 nan 0.000 0.488 56 F N 1.525 121.599 119.950 0.207 0.000 2.421 56 F HA 0.403 4.931 4.527 0.000 0.000 0.337 56 F C 1.385 177.287 175.800 0.170 0.000 1.105 56 F CA -0.773 57.400 58.000 0.289 0.000 1.049 56 F CB 1.307 40.553 39.000 0.410 0.000 1.139 56 F HN -0.040 nan 8.300 nan 0.000 0.479 57 K N 0.884 121.453 120.400 0.282 0.000 2.148 57 K HA -0.003 4.317 4.320 0.000 0.000 0.204 57 K C -0.187 176.522 176.600 0.181 0.000 1.050 57 K CA 1.344 57.725 56.287 0.158 0.000 0.942 57 K CB 0.233 32.781 32.500 0.080 0.000 0.724 57 K HN 0.686 nan 8.250 nan 0.000 0.446 58 E N -1.084 119.266 120.200 0.250 0.000 2.308 58 E HA 0.175 4.525 4.350 0.000 0.000 0.275 58 E C -2.060 174.694 176.600 0.256 0.000 0.890 58 E CA -0.736 55.779 56.400 0.192 0.000 0.754 58 E CB 1.858 31.618 29.700 0.100 0.000 1.207 58 E HN 0.049 nan 8.360 nan 0.000 0.426 59 Y N 2.386 122.717 120.300 0.052 0.000 2.484 59 Y HA 0.186 4.736 4.550 0.000 0.000 0.348 59 Y C -1.494 174.392 175.900 -0.025 0.000 1.103 59 Y CA -0.693 57.400 58.100 -0.010 0.000 1.317 59 Y CB 0.899 39.367 38.460 0.014 0.000 1.096 59 Y HN 0.403 nan 8.280 nan 0.000 0.568 60 D N 4.362 124.639 120.400 -0.206 0.000 2.477 60 D HA 0.486 5.127 4.640 0.000 0.000 0.239 60 D C -1.581 174.566 176.300 -0.255 0.000 1.102 60 D CA -0.021 53.891 54.000 -0.147 0.000 0.901 60 D CB 0.796 41.527 40.800 -0.115 0.000 1.026 60 D HN 0.167 nan 8.370 nan 0.000 0.515 61 V N 4.237 124.044 119.914 -0.178 0.000 2.569 61 V HA 0.354 4.475 4.120 0.000 0.000 0.301 61 V C 0.305 176.407 176.094 0.013 0.000 1.044 61 V CA -0.829 61.396 62.300 -0.126 0.000 0.874 61 V CB 1.795 33.533 31.823 -0.142 0.000 1.002 61 V HN 0.420 nan 8.190 nan 0.000 0.424 62 N N 2.494 121.199 118.700 0.009 0.000 2.235 62 N HA 0.313 5.054 4.740 0.000 0.000 0.231 62 N C -0.996 174.544 175.510 0.049 0.000 1.177 62 N CA -0.111 52.961 53.050 0.037 0.000 0.874 62 N CB 0.579 39.078 38.487 0.020 0.000 1.097 62 N HN 0.732 nan 8.380 nan 0.000 0.518 63 D N 0.043 120.482 120.400 0.066 0.000 2.738 63 D HA -0.055 4.585 4.640 0.000 0.000 0.229 63 D C -1.322 175.053 176.300 0.125 0.000 1.200 63 D CA -0.582 53.469 54.000 0.084 0.000 0.746 63 D CB 1.000 41.841 40.800 0.068 0.000 1.597 63 D HN 0.051 nan 8.370 nan 0.000 0.471 64 E N 2.460 122.737 120.200 0.128 0.000 3.197 64 E HA -0.043 4.308 4.350 0.000 0.000 0.251 64 E C -1.179 175.546 176.600 0.208 0.000 0.912 64 E CA 0.399 56.894 56.400 0.158 0.000 0.960 64 E CB 0.135 29.897 29.700 0.104 0.000 0.897 64 E HN 0.280 nan 8.360 nan 0.000 0.550 65 F N 4.699 124.727 119.950 0.130 0.000 2.458 65 F HA 0.386 4.913 4.527 0.000 0.000 0.336 65 F C -0.575 175.373 175.800 0.247 0.000 1.114 65 F CA -0.881 57.196 58.000 0.129 0.000 0.987 65 F CB 1.188 40.205 39.000 0.027 0.000 1.130 65 F HN 0.235 nan 8.300 nan 0.000 0.458 66 K N 7.062 127.130 120.400 -0.554 0.000 2.281 66 K HA 0.200 4.520 4.320 0.000 0.000 0.272 66 K C -1.352 175.079 176.600 -0.281 0.000 1.048 66 K CA -0.658 55.477 56.287 -0.253 0.000 0.898 66 K CB 1.102 33.496 32.500 -0.176 0.000 1.128 66 K HN 0.477 nan 8.250 nan 0.000 0.460 67 F N 2.942 122.932 119.950 0.067 0.000 2.335 67 F HA 0.353 4.881 4.527 0.000 0.000 0.365 67 F C 0.216 176.205 175.800 0.314 0.000 1.122 67 F CA -1.305 56.876 58.000 0.301 0.000 1.151 67 F CB 0.414 39.801 39.000 0.645 0.000 1.282 67 F HN 0.499 nan 8.300 nan 0.000 0.513 68 G N 6.554 115.464 108.800 0.183 0.000 2.332 68 G HA2 0.527 4.487 3.960 0.000 0.000 0.310 68 G HA3 0.527 4.487 3.960 0.000 0.000 0.310 68 G C -1.546 173.283 174.900 -0.118 0.000 1.123 68 G CA -0.452 44.580 45.100 -0.113 0.000 0.873 68 G HN 0.661 nan 8.290 nan 0.000 0.460 69 F N 0.092 119.847 119.950 -0.326 0.000 2.686 69 F HA 0.526 5.053 4.527 0.000 0.000 0.311 69 F C -0.729 174.998 175.800 -0.121 0.000 1.128 69 F CA -1.825 56.015 58.000 -0.267 0.000 0.946 69 F CB 1.570 40.213 39.000 -0.595 0.000 1.336 69 F HN 0.377 nan 8.300 nan 0.000 0.457 70 N N 1.290 120.101 118.700 0.186 0.000 2.430 70 N HA 0.081 4.821 4.740 0.000 0.000 0.265 70 N C 1.052 176.734 175.510 0.287 0.000 1.100 70 N CA 0.712 53.848 53.050 0.144 0.000 0.961 70 N CB 1.755 40.336 38.487 0.156 0.000 1.075 70 N HN 0.981 nan 8.380 nan 0.000 0.478 71 T N 1.670 116.335 114.554 0.186 0.000 2.759 71 T HA -0.232 4.118 4.350 0.000 0.000 0.269 71 T C 1.528 176.323 174.700 0.158 0.000 1.042 71 T CA 1.333 63.584 62.100 0.252 0.000 1.140 71 T CB -0.119 68.825 68.868 0.126 0.000 0.864 71 T HN 0.590 nan 8.240 nan 0.000 0.455 72 Q N -0.859 119.015 119.800 0.123 0.000 2.172 72 Q HA 0.007 4.347 4.340 0.000 0.000 0.200 72 Q C 1.968 178.037 176.000 0.115 0.000 0.964 72 Q CA 1.016 56.874 55.803 0.093 0.000 0.855 72 Q CB -0.299 28.490 28.738 0.084 0.000 0.918 72 Q HN 0.724 nan 8.270 nan 0.000 0.444 73 Y N -0.135 120.195 120.300 0.051 0.000 2.263 73 Y HA -0.170 4.380 4.550 0.000 0.000 0.292 73 Y C 1.721 177.618 175.900 -0.005 0.000 1.130 73 Y CA 0.981 59.102 58.100 0.036 0.000 1.179 73 Y CB -0.137 38.360 38.460 0.063 0.000 0.998 73 Y HN 0.207 nan 8.280 nan 0.000 0.532 74 L N -0.469 120.715 121.223 -0.065 0.000 2.083 74 L HA -0.209 4.132 4.340 0.000 0.000 0.209 74 L C 2.079 178.794 176.870 -0.259 0.000 1.083 74 L CA 1.695 56.399 54.840 -0.226 0.000 0.752 74 L CB -0.784 41.100 42.059 -0.292 0.000 0.899 74 L HN 0.207 nan 8.230 nan 0.000 0.433 75 M N -0.691 118.817 119.600 -0.154 0.000 2.159 75 M HA -0.229 4.251 4.480 0.000 0.000 0.263 75 M C 2.238 178.433 176.300 -0.175 0.000 1.063 75 M CA 1.562 56.783 55.300 -0.131 0.000 1.110 75 M CB -0.811 31.752 32.600 -0.061 0.000 1.374 75 M HN 0.262 nan 8.290 nan 0.000 0.411 76 K N -0.168 120.090 120.400 -0.237 0.000 2.097 76 K HA -0.066 4.254 4.320 0.000 0.000 0.206 76 K C 1.900 178.295 176.600 -0.343 0.000 1.049 76 K CA 1.070 57.206 56.287 -0.252 0.000 0.933 76 K CB -0.092 32.250 32.500 -0.263 0.000 0.717 76 K HN 0.291 nan 8.250 nan 0.000 0.442 77 I N 0.849 121.083 120.570 -0.560 0.000 2.252 77 I HA -0.261 3.909 4.170 0.000 0.000 0.245 77 I C 1.950 177.825 176.117 -0.402 0.000 1.102 77 I CA 1.108 61.980 61.300 -0.712 0.000 1.385 77 I CB -0.173 37.227 38.000 -0.999 0.000 1.064 77 I HN 0.119 nan 8.210 nan 0.000 0.414 78 L N 0.421 121.476 121.223 -0.281 0.000 2.362 78 L HA -0.152 4.189 4.340 0.000 0.000 0.219 78 L C 2.202 179.010 176.870 -0.104 0.000 1.134 78 L CA 1.115 55.860 54.840 -0.158 0.000 0.807 78 L CB -0.409 41.575 42.059 -0.126 0.000 0.927 78 L HN 0.203 nan 8.230 nan 0.000 0.447 79 K N -0.744 119.589 120.400 -0.110 0.000 2.418 79 K HA 0.003 4.323 4.320 0.000 0.000 0.195 79 K C 1.868 178.449 176.600 -0.033 0.000 1.035 79 K CA 0.221 56.470 56.287 -0.063 0.000 1.003 79 K CB 0.360 32.824 32.500 -0.060 0.000 0.793 79 K HN 0.079 nan 8.250 nan 0.000 0.494 80 V N 1.489 121.386 119.914 -0.029 0.000 2.809 80 V HA -0.067 4.053 4.120 0.000 0.000 0.256 80 V C 0.883 176.999 176.094 0.037 0.000 1.080 80 V CA 0.766 63.087 62.300 0.036 0.000 1.102 80 V CB -0.338 31.562 31.823 0.128 0.000 0.705 80 V HN 0.215 nan 8.190 nan 0.000 0.475 81 A N 1.415 124.241 122.820 0.012 0.000 2.366 81 A HA 0.473 4.793 4.320 0.000 0.000 0.272 81 A C 0.430 178.017 177.584 0.005 0.000 1.135 81 A CA -0.440 51.607 52.037 0.015 0.000 0.804 81 A CB 0.175 19.180 19.000 0.008 0.000 1.064 81 A HN 0.585 nan 8.150 nan 0.000 0.499 82 K N 2.475 122.879 120.400 0.007 0.000 2.267 82 K HA 0.554 4.875 4.320 0.000 0.000 0.236 82 K C -0.511 176.085 176.600 -0.006 0.000 1.030 82 K CA -0.942 55.345 56.287 -0.001 0.000 0.930 82 K CB 0.748 33.248 32.500 0.001 0.000 1.182 82 K HN 0.613 nan 8.250 nan 0.000 0.474 83 R N 1.262 121.755 120.500 -0.011 0.000 2.522 83 R HA 0.009 4.349 4.340 0.000 0.000 0.284 83 R C -0.344 175.943 176.300 -0.021 0.000 1.032 83 R CA -0.202 55.887 56.100 -0.017 0.000 1.049 83 R CB 0.015 30.303 30.300 -0.018 0.000 0.956 83 R HN 0.604 nan 8.270 nan 0.000 0.422 84 K N 0.736 121.118 120.400 -0.031 0.000 3.069 84 K HA -0.195 4.125 4.320 0.000 0.000 0.267 84 K C -0.617 175.965 176.600 -0.031 0.000 1.082 84 K CA 1.160 57.423 56.287 -0.040 0.000 0.782 84 K CB -1.125 31.352 32.500 -0.038 0.000 1.230 84 K HN 0.735 nan 8.250 nan 0.000 0.488 85 E N -0.529 119.659 120.200 -0.020 0.000 2.250 85 E HA 0.588 4.938 4.350 0.000 0.000 0.265 85 E C 0.030 176.624 176.600 -0.010 0.000 1.033 85 E CA -0.406 55.989 56.400 -0.008 0.000 0.888 85 E CB 1.185 30.890 29.700 0.007 0.000 1.151 85 E HN 0.315 nan 8.360 nan 0.000 0.412 86 A N 1.822 124.644 122.820 0.003 0.000 2.306 86 A HA 0.585 4.905 4.320 0.000 0.000 0.330 86 A C -0.746 176.871 177.584 0.054 0.000 1.146 86 A CA -0.598 51.448 52.037 0.015 0.000 0.827 86 A CB 0.661 19.667 19.000 0.010 0.000 1.178 86 A HN 0.631 nan 8.150 nan 0.000 0.490 87 I N 0.357 120.986 120.570 0.098 0.000 2.404 87 I HA 0.435 4.605 4.170 0.000 0.000 0.293 87 I C -0.494 175.697 176.117 0.125 0.000 0.992 87 I CA -0.259 61.108 61.300 0.113 0.000 1.149 87 I CB 1.317 39.397 38.000 0.132 0.000 1.315 87 I HN 0.729 nan 8.210 nan 0.000 0.446 88 E N 7.766 128.011 120.200 0.075 0.000 2.171 88 E HA 0.509 4.859 4.350 0.000 0.000 0.271 88 E C -1.212 175.375 176.600 -0.022 0.000 0.916 88 E CA -0.642 55.779 56.400 0.035 0.000 0.774 88 E CB 2.378 32.081 29.700 0.004 0.000 1.128 88 E HN 0.502 nan 8.360 nan 0.000 0.403 89 I N 2.455 122.974 120.570 -0.084 0.000 2.418 89 I HA 0.579 4.749 4.170 0.000 0.000 0.287 89 I C -0.360 175.528 176.117 -0.382 0.000 1.008 89 I CA -0.563 60.598 61.300 -0.233 0.000 1.104 89 I CB 1.668 39.539 38.000 -0.215 0.000 1.264 89 I HN 0.464 nan 8.210 nan 0.000 0.438 90 A N 4.219 126.804 122.820 -0.392 0.000 2.527 90 A HA 0.912 5.232 4.320 0.000 0.000 0.293 90 A C -0.832 176.457 177.584 -0.492 0.000 1.117 90 A CA -0.665 51.115 52.037 -0.429 0.000 0.723 90 A CB 2.245 21.081 19.000 -0.273 0.000 1.313 90 A HN 0.557 nan 8.150 nan 0.000 0.411 91 S N -0.437 114.941 115.700 -0.537 0.000 2.590 91 S HA 0.338 4.808 4.470 0.000 0.000 0.286 91 S C -0.206 174.163 174.600 -0.385 0.000 1.147 91 S CA -0.226 57.665 58.200 -0.516 0.000 0.963 91 S CB 0.959 63.591 63.200 -0.947 0.000 1.124 91 S HN 0.699 nan 8.310 nan 0.000 0.458 92 E N 2.122 122.195 120.200 -0.212 0.000 2.065 92 E HA 0.148 4.498 4.350 0.000 0.000 0.191 92 E C 0.014 176.575 176.600 -0.065 0.000 0.960 92 E CA 0.325 56.646 56.400 -0.131 0.000 0.824 92 E CB 0.157 29.804 29.700 -0.088 0.000 0.793 92 E HN 0.604 nan 8.360 nan 0.000 0.459 93 S N 2.304 117.987 115.700 -0.028 0.000 2.513 93 S HA 0.120 4.590 4.470 0.000 0.000 0.276 93 S C -2.053 172.619 174.600 0.119 0.000 1.254 93 S CA -1.188 57.033 58.200 0.035 0.000 1.053 93 S CB 1.312 64.529 63.200 0.028 0.000 0.958 93 S HN 0.011 nan 8.310 nan 0.000 0.491 94 P HA -0.118 nan 4.420 nan 0.000 0.223 94 P C 0.805 178.224 177.300 0.199 0.000 1.144 94 P CA 0.874 64.137 63.100 0.272 0.000 0.783 94 P CB 0.008 31.796 31.700 0.147 0.000 0.771 95 D N -2.578 117.904 120.400 0.138 0.000 2.348 95 D HA 0.058 4.698 4.640 0.000 0.000 0.211 95 D C 0.322 176.699 176.300 0.128 0.000 0.998 95 D CA 0.339 54.405 54.000 0.111 0.000 0.873 95 D CB 0.165 41.009 40.800 0.073 0.000 0.925 95 D HN -0.002 nan 8.370 nan 0.000 0.524 96 S N -0.233 115.550 115.700 0.137 0.000 2.541 96 S HA 0.515 4.985 4.470 0.000 0.000 0.280 96 S C -1.125 173.518 174.600 0.072 0.000 1.112 96 S CA -0.622 57.640 58.200 0.102 0.000 0.925 96 S CB 2.105 65.336 63.200 0.052 0.000 1.067 96 S HN 0.002 nan 8.310 nan 0.000 0.479 97 V N 4.871 124.804 119.914 0.032 0.000 2.604 97 V HA 0.588 4.708 4.120 0.000 0.000 0.305 97 V C -0.786 175.234 176.094 -0.122 0.000 1.043 97 V CA -0.802 61.413 62.300 -0.141 0.000 0.888 97 V CB 1.805 33.408 31.823 -0.367 0.000 0.995 97 V HN 0.731 nan 8.190 nan 0.000 0.429 98 I N 5.426 125.890 120.570 -0.177 0.000 2.339 98 I HA 0.497 4.667 4.170 0.000 0.000 0.290 98 I C -0.277 175.780 176.117 -0.100 0.000 0.994 98 I CA -0.257 60.986 61.300 -0.093 0.000 1.191 98 I CB 1.471 39.414 38.000 -0.094 0.000 1.343 98 I HN 0.470 nan 8.210 nan 0.000 0.458 99 I N 6.403 126.983 120.570 0.017 0.000 2.378 99 I HA 0.311 4.481 4.170 0.000 0.000 0.291 99 I C -0.328 175.888 176.117 0.164 0.000 0.992 99 I CA -0.454 60.875 61.300 0.049 0.000 1.154 99 I CB 1.534 39.552 38.000 0.029 0.000 1.315 99 I HN 0.488 nan 8.210 nan 0.000 0.448 100 N N 6.446 125.206 118.700 0.101 0.000 2.399 100 N HA 0.461 5.202 4.740 0.000 0.000 0.280 100 N C -1.087 174.493 175.510 0.117 0.000 1.008 100 N CA -0.565 52.552 53.050 0.112 0.000 0.894 100 N CB 1.780 40.292 38.487 0.042 0.000 1.273 100 N HN 0.343 nan 8.380 nan 0.000 0.486 101 I N 3.720 124.387 120.570 0.163 0.000 2.291 101 I HA 0.307 4.477 4.170 0.000 0.000 0.290 101 I C -0.271 175.891 176.117 0.075 0.000 1.050 101 I CA -0.568 60.804 61.300 0.120 0.000 1.245 101 I CB 0.009 38.105 38.000 0.160 0.000 1.405 101 I HN 0.434 nan 8.210 nan 0.000 0.478 102 I N 5.879 126.478 120.570 0.048 0.000 2.331 102 I HA 0.644 4.814 4.170 0.000 0.000 0.292 102 I C 0.904 177.032 176.117 0.018 0.000 0.998 102 I CA 0.368 61.684 61.300 0.027 0.000 1.267 102 I CB 1.568 39.579 38.000 0.019 0.000 1.386 102 I HN 0.721 nan 8.210 nan 0.000 0.476 103 G N 2.470 111.277 108.800 0.013 0.000 3.255 103 G HA2 0.157 4.117 3.960 0.000 0.000 0.161 103 G HA3 0.157 4.117 3.960 0.000 0.000 0.161 103 G C 0.457 175.358 174.900 0.002 0.000 1.173 103 G CA 0.049 45.152 45.100 0.006 0.000 1.106 103 G HN 0.367 nan 8.290 nan 0.000 0.650 104 S N 0.235 115.935 115.700 0.001 0.000 2.356 104 S HA 0.036 4.506 4.470 0.000 0.000 0.223 104 S C 1.427 176.025 174.600 -0.003 0.000 1.032 104 S CA 1.882 60.080 58.200 -0.002 0.000 1.005 104 S CB -0.462 62.737 63.200 -0.002 0.000 0.867 104 S HN 1.018 nan 8.310 nan 0.000 0.449 105 T N 0.181 114.734 114.554 -0.002 0.000 2.925 105 T HA 0.542 4.892 4.350 0.000 0.000 0.285 105 T C -0.740 173.958 174.700 -0.003 0.000 1.021 105 T CA -0.906 61.191 62.100 -0.006 0.000 1.042 105 T CB 1.247 70.109 68.868 -0.009 0.000 1.037 105 T HN -0.027 nan 8.240 nan 0.000 0.481 106 N N 0.722 119.415 118.700 -0.012 0.000 2.457 106 N HA 0.403 5.143 4.740 0.000 0.000 0.250 106 N C -0.833 174.657 175.510 -0.033 0.000 0.982 106 N CA -0.599 52.444 53.050 -0.011 0.000 0.941 106 N CB 0.607 39.085 38.487 -0.016 0.000 1.120 106 N HN 0.426 nan 8.380 nan 0.000 0.505 107 R N 1.559 122.049 120.500 -0.017 0.000 2.229 107 R HA 0.255 4.595 4.340 0.000 0.000 0.328 107 R C -0.505 175.723 176.300 -0.119 0.000 1.009 107 R CA -0.405 55.636 56.100 -0.099 0.000 0.864 107 R CB 1.111 31.401 30.300 -0.017 0.000 1.085 107 R HN 0.480 nan 8.270 nan 0.000 0.453 108 E N 3.678 123.704 120.200 -0.290 0.000 2.171 108 E HA 0.298 4.648 4.350 0.000 0.000 0.271 108 E C -1.260 175.117 176.600 -0.372 0.000 0.916 108 E CA -0.668 55.627 56.400 -0.175 0.000 0.774 108 E CB 0.879 30.517 29.700 -0.104 0.000 1.128 108 E HN 0.299 nan 8.360 nan 0.000 0.403 109 F N 2.927 122.885 119.950 0.014 0.000 2.477 109 F HA 0.300 4.827 4.527 0.000 0.000 0.335 109 F C 0.464 176.287 175.800 0.039 0.000 1.130 109 F CA -0.985 57.044 58.000 0.048 0.000 0.948 109 F CB 1.348 40.390 39.000 0.070 0.000 1.154 109 F HN 0.284 nan 8.300 nan 0.000 0.439 110 N N 3.371 122.185 118.700 0.189 0.000 2.439 110 N HA 0.400 5.141 4.740 0.000 0.000 0.249 110 N C -1.463 174.150 175.510 0.172 0.000 1.003 110 N CA -0.017 53.109 53.050 0.126 0.000 0.942 110 N CB 1.251 39.778 38.487 0.066 0.000 1.115 110 N HN 0.360 nan 8.380 nan 0.000 0.505 111 V N 3.145 123.162 119.914 0.172 0.000 2.459 111 V HA 0.386 4.506 4.120 0.000 0.000 0.295 111 V C 0.526 176.733 176.094 0.189 0.000 1.029 111 V CA -1.058 61.377 62.300 0.224 0.000 0.874 111 V CB 1.512 33.529 31.823 0.324 0.000 0.985 111 V HN 0.554 nan 8.190 nan 0.000 0.438 112 R N 3.705 124.307 120.500 0.170 0.000 2.401 112 R HA 0.131 4.471 4.340 0.000 0.000 0.299 112 R C 0.114 176.544 176.300 0.216 0.000 1.064 112 R CA 0.222 56.413 56.100 0.150 0.000 1.000 112 R CB 0.057 30.416 30.300 0.100 0.000 0.973 112 R HN 0.783 nan 8.270 nan 0.000 0.438 113 N N 4.322 123.155 118.700 0.222 0.000 2.475 113 N HA 0.095 4.835 4.740 0.000 0.000 0.267 113 N C -0.899 174.713 175.510 0.171 0.000 1.169 113 N CA -0.016 53.201 53.050 0.278 0.000 0.947 113 N CB 0.447 39.093 38.487 0.265 0.000 1.061 113 N HN 0.512 nan 8.380 nan 0.000 0.466 114 L N 2.196 123.512 121.223 0.155 0.000 2.357 114 L HA 0.309 4.649 4.340 0.000 0.000 0.273 114 L C 0.571 177.448 176.870 0.012 0.000 1.080 114 L CA -0.713 54.163 54.840 0.059 0.000 0.803 114 L CB 0.938 43.009 42.059 0.020 0.000 1.174 114 L HN 0.339 nan 8.230 nan 0.000 0.443 115 E N 3.163 123.360 120.200 -0.005 0.000 2.044 115 E HA 0.272 4.622 4.350 0.000 0.000 0.282 115 E C -0.867 175.708 176.600 -0.041 0.000 1.031 115 E CA -0.264 56.121 56.400 -0.024 0.000 0.824 115 E CB 1.644 31.336 29.700 -0.013 0.000 1.076 115 E HN 0.185 nan 8.360 nan 0.000 0.395 116 V N 2.348 122.222 119.914 -0.066 0.000 2.435 116 V HA 0.166 4.286 4.120 0.000 0.000 0.290 116 V C 0.532 176.588 176.094 -0.065 0.000 1.030 116 V CA -0.961 61.288 62.300 -0.084 0.000 0.881 116 V CB 1.721 33.454 31.823 -0.151 0.000 0.983 116 V HN 0.651 nan 8.190 nan 0.000 0.445 117 S N 3.351 119.022 115.700 -0.048 0.000 2.498 117 S HA 0.227 4.698 4.470 0.000 0.000 0.281 117 S C -0.148 174.428 174.600 -0.040 0.000 1.265 117 S CA -0.448 57.733 58.200 -0.031 0.000 1.071 117 S CB -0.059 63.134 63.200 -0.011 0.000 0.894 117 S HN 0.771 nan 8.310 nan 0.000 0.491 118 E N 3.100 123.277 120.200 -0.038 0.000 2.028 118 E HA 0.085 4.435 4.350 0.000 0.000 0.266 118 E C 0.592 177.174 176.600 -0.030 0.000 0.962 118 E CA -0.478 55.896 56.400 -0.043 0.000 0.784 118 E CB 0.705 30.379 29.700 -0.044 0.000 1.114 118 E HN 0.770 nan 8.360 nan 0.000 0.414 119 Q N 2.274 122.055 119.800 -0.032 0.000 2.476 119 Q HA -0.079 4.261 4.340 0.000 0.000 0.215 119 Q C -0.440 175.549 176.000 -0.017 0.000 0.966 119 Q CA 0.245 56.040 55.803 -0.013 0.000 0.976 119 Q CB -0.476 28.265 28.738 0.005 0.000 0.988 119 Q HN 0.523 nan 8.270 nan 0.000 0.526 120 E N 0.705 120.891 120.200 -0.022 0.000 3.117 120 E HA -0.160 4.190 4.350 0.000 0.000 0.156 120 E C -0.898 175.690 176.600 -0.020 0.000 1.699 120 E CA 0.077 56.467 56.400 -0.017 0.000 0.728 120 E CB -0.920 28.775 29.700 -0.008 0.000 1.091 120 E HN 0.404 nan 8.360 nan 0.000 0.369 121 I N 3.516 124.071 120.570 -0.026 0.000 2.779 121 I HA 0.262 4.432 4.170 0.000 0.000 0.285 121 I C -0.850 175.256 176.117 -0.019 0.000 1.134 121 I CA -1.646 59.637 61.300 -0.029 0.000 1.398 121 I CB -0.769 37.213 38.000 -0.030 0.000 1.404 121 I HN 0.375 nan 8.210 nan 0.000 0.587 122 P HA 0.154 nan 4.420 nan 0.000 0.274 122 P C -0.303 176.987 177.300 -0.017 0.000 1.260 122 P CA -0.268 62.821 63.100 -0.018 0.000 0.793 122 P CB 0.396 32.083 31.700 -0.021 0.000 1.048 123 E N 0.130 120.319 120.200 -0.018 0.000 2.311 123 E HA 0.149 4.499 4.350 0.000 0.000 0.198 123 E C 0.039 176.624 176.600 -0.024 0.000 1.115 123 E CA -0.291 56.099 56.400 -0.017 0.000 1.140 123 E CB -0.959 28.732 29.700 -0.016 0.000 1.204 123 E HN 0.379 nan 8.360 nan 0.000 0.446 124 I N -0.575 119.978 120.570 -0.028 0.000 3.415 124 I HA -0.306 3.864 4.170 0.000 0.000 0.361 124 I C 1.255 177.338 176.117 -0.057 0.000 1.155 124 I CA 0.291 61.566 61.300 -0.042 0.000 1.595 124 I CB 0.286 38.263 38.000 -0.038 0.000 1.239 124 I HN 0.118 nan 8.210 nan 0.000 0.463 125 N N 7.555 126.210 118.700 -0.076 0.000 2.216 125 N HA -0.048 4.692 4.740 0.000 0.000 0.183 125 N C 0.553 175.981 175.510 -0.136 0.000 1.017 125 N CA 0.375 53.371 53.050 -0.091 0.000 0.861 125 N CB -0.053 38.382 38.487 -0.087 0.000 0.986 125 N HN 0.738 nan 8.380 nan 0.000 0.428 126 L N 1.023 122.127 121.223 -0.200 0.000 3.581 126 L HA -0.264 4.076 4.340 0.000 0.000 0.539 126 L C -0.690 175.921 176.870 -0.431 0.000 1.001 126 L CA 0.441 55.052 54.840 -0.381 0.000 1.082 126 L CB -0.968 40.856 42.059 -0.391 0.000 0.853 126 L HN 0.642 nan 8.230 nan 0.000 0.683 127 Q N 2.224 121.751 119.800 -0.456 0.000 2.309 127 Q HA 0.808 5.148 4.340 0.000 0.000 0.264 127 Q C -0.883 174.806 176.000 -0.519 0.000 1.008 127 Q CA -0.846 54.740 55.803 -0.361 0.000 0.853 127 Q CB 1.824 30.448 28.738 -0.190 0.000 1.314 127 Q HN 0.255 nan 8.270 nan 0.000 0.448 128 F N 0.442 120.328 119.950 -0.106 0.000 2.509 128 F HA 0.341 4.868 4.527 0.000 0.000 0.334 128 F C 0.761 176.453 175.800 -0.180 0.000 1.060 128 F CA -0.812 57.112 58.000 -0.127 0.000 0.997 128 F CB 1.363 40.289 39.000 -0.123 0.000 1.271 128 F HN 0.618 nan 8.300 nan 0.000 0.488 129 D N 0.357 120.742 120.400 -0.025 0.000 2.327 129 D HA 0.150 4.790 4.640 0.000 0.000 0.205 129 D C -0.105 176.009 176.300 -0.312 0.000 0.989 129 D CA 1.075 54.950 54.000 -0.207 0.000 0.873 129 D CB 0.878 41.538 40.800 -0.234 0.000 0.955 129 D HN 0.308 nan 8.370 nan 0.000 0.515 130 I N -0.535 119.853 120.570 -0.303 0.000 2.752 130 I HA 0.260 4.430 4.170 0.000 0.000 0.295 130 I C -1.645 174.345 176.117 -0.212 0.000 1.219 130 I CA -0.348 60.782 61.300 -0.284 0.000 1.030 130 I CB 2.217 39.980 38.000 -0.395 0.000 1.259 130 I HN -0.396 nan 8.210 nan 0.000 0.423 131 S N 5.662 121.302 115.700 -0.101 0.000 2.707 131 S HA 0.842 5.312 4.470 0.000 0.000 0.303 131 S C -0.797 173.781 174.600 -0.035 0.000 1.132 131 S CA -0.492 57.652 58.200 -0.094 0.000 1.046 131 S CB 1.567 64.706 63.200 -0.101 0.000 1.004 131 S HN 0.772 nan 8.310 nan 0.000 0.483 132 A N 2.825 125.635 122.820 -0.018 0.000 2.331 132 A HA 0.786 5.106 4.320 0.000 0.000 0.320 132 A C -0.226 177.323 177.584 -0.057 0.000 1.138 132 A CA -0.641 51.398 52.037 0.003 0.000 0.790 132 A CB 0.942 19.988 19.000 0.076 0.000 1.206 132 A HN 0.540 nan 8.150 nan 0.000 0.470 133 T N 3.430 117.946 114.554 -0.063 0.000 2.772 133 T HA 0.578 4.928 4.350 0.000 0.000 0.288 133 T C 0.039 174.699 174.700 -0.067 0.000 0.994 133 T CA -0.015 62.032 62.100 -0.088 0.000 0.951 133 T CB -0.015 68.785 68.868 -0.113 0.000 0.933 133 T HN 0.690 nan 8.240 nan 0.000 0.447 134 I N -0.099 120.434 120.570 -0.061 0.000 3.239 134 I HA 0.802 4.972 4.170 0.000 0.000 0.314 134 I C 0.237 176.433 176.117 0.131 0.000 1.126 134 I CA -1.291 59.982 61.300 -0.045 0.000 0.973 134 I CB 2.013 39.763 38.000 -0.416 0.000 1.252 134 I HN 0.519 nan 8.210 nan 0.000 0.463 135 S N 1.799 117.585 115.700 0.143 0.000 2.549 135 S HA 0.138 4.608 4.470 0.000 0.000 0.283 135 S C 0.842 175.459 174.600 0.028 0.000 1.320 135 S CA 0.042 58.276 58.200 0.058 0.000 1.058 135 S CB 1.050 64.268 63.200 0.031 0.000 0.882 135 S HN 0.699 nan 8.310 nan 0.000 0.498 136 S N 2.754 118.459 115.700 0.008 0.000 2.370 136 S HA -0.132 4.338 4.470 0.000 0.000 0.226 136 S C 1.464 176.158 174.600 0.156 0.000 1.033 136 S CA 1.387 59.657 58.200 0.117 0.000 1.011 136 S CB -0.524 62.748 63.200 0.120 0.000 0.852 136 S HN 0.849 nan 8.310 nan 0.000 0.457 137 D N 1.023 121.468 120.400 0.075 0.000 2.097 137 D HA -0.067 4.573 4.640 0.000 0.000 0.195 137 D C 2.222 178.595 176.300 0.122 0.000 0.989 137 D CA 1.293 55.339 54.000 0.078 0.000 0.827 137 D CB -0.559 40.263 40.800 0.036 0.000 0.966 137 D HN 0.471 nan 8.370 nan 0.000 0.456 138 G N 0.360 109.252 108.800 0.152 0.000 2.440 138 G HA2 -0.295 3.666 3.960 0.000 0.000 0.218 138 G HA3 -0.295 3.666 3.960 0.000 0.000 0.218 138 G C 1.544 176.600 174.900 0.260 0.000 1.154 138 G CA 0.456 45.714 45.100 0.263 0.000 0.767 138 G HN 0.278 nan 8.290 nan 0.000 0.552 139 F N 1.411 121.357 119.950 -0.007 0.000 2.095 139 F HA -0.046 4.482 4.527 0.000 0.000 0.298 139 F C 2.657 178.494 175.800 0.061 0.000 1.104 139 F CA 2.216 60.208 58.000 -0.014 0.000 1.232 139 F CB -0.050 38.917 39.000 -0.054 0.000 0.987 139 F HN 0.122 nan 8.300 nan 0.000 0.475 140 K N -0.007 120.440 120.400 0.079 0.000 2.032 140 K HA -0.176 4.144 4.320 0.000 0.000 0.209 140 K C 2.167 178.729 176.600 -0.064 0.000 1.048 140 K CA 1.864 58.138 56.287 -0.021 0.000 0.927 140 K CB -0.307 32.232 32.500 0.065 0.000 0.712 140 K HN 0.295 nan 8.250 nan 0.000 0.441 141 S N 0.674 116.378 115.700 0.008 0.000 2.348 141 S HA -0.151 4.319 4.470 0.000 0.000 0.221 141 S C 2.106 176.701 174.600 -0.008 0.000 1.033 141 S CA 1.259 59.468 58.200 0.015 0.000 1.010 141 S CB -0.369 62.868 63.200 0.062 0.000 0.891 141 S HN 0.538 nan 8.310 nan 0.000 0.442 142 A N 1.692 124.525 122.820 0.021 0.000 1.933 142 A HA -0.059 4.261 4.320 0.000 0.000 0.218 142 A C 2.026 179.551 177.584 -0.100 0.000 1.175 142 A CA 1.148 53.193 52.037 0.013 0.000 0.628 142 A CB -0.610 18.491 19.000 0.167 0.000 0.814 142 A HN 0.391 nan 8.150 nan 0.000 0.444 143 I N -0.212 120.205 120.570 -0.255 0.000 2.252 143 I HA -0.140 4.030 4.170 0.000 0.000 0.245 143 I C 2.633 178.672 176.117 -0.131 0.000 1.102 143 I CA 1.546 62.686 61.300 -0.267 0.000 1.385 143 I CB -1.487 36.231 38.000 -0.469 0.000 1.064 143 I HN 0.228 nan 8.210 nan 0.000 0.414 144 S N 0.440 116.077 115.700 -0.104 0.000 2.359 144 S HA -0.209 4.261 4.470 0.000 0.000 0.224 144 S C 1.877 176.453 174.600 -0.039 0.000 1.035 144 S CA 1.464 59.630 58.200 -0.057 0.000 1.018 144 S CB -0.109 63.066 63.200 -0.042 0.000 0.876 144 S HN 0.477 nan 8.310 nan 0.000 0.448 145 E N 0.144 120.323 120.200 -0.035 0.000 2.051 145 E HA -0.100 4.251 4.350 0.000 0.000 0.192 145 E C 2.121 178.709 176.600 -0.020 0.000 0.991 145 E CA 1.264 57.651 56.400 -0.022 0.000 0.799 145 E CB -0.172 29.518 29.700 -0.017 0.000 0.748 145 E HN 0.242 nan 8.360 nan 0.000 0.449 146 V N 0.940 120.839 119.914 -0.024 0.000 2.427 146 V HA -0.217 3.903 4.120 0.000 0.000 0.248 146 V C 2.119 178.206 176.094 -0.010 0.000 1.051 146 V CA 1.795 64.086 62.300 -0.014 0.000 1.048 146 V CB -0.293 31.522 31.823 -0.014 0.000 0.666 146 V HN 0.204 nan 8.190 nan 0.000 0.456 147 S N 0.127 115.817 115.700 -0.018 0.000 2.442 147 S HA -0.164 4.306 4.470 0.000 0.000 0.236 147 S C 1.969 176.565 174.600 -0.006 0.000 1.007 147 S CA 1.607 59.802 58.200 -0.009 0.000 0.965 147 S CB -0.400 62.791 63.200 -0.015 0.000 0.773 147 S HN 0.787 nan 8.310 nan 0.000 0.504 148 T N 0.658 115.206 114.554 -0.009 0.000 2.929 148 T HA 0.012 4.362 4.350 0.000 0.000 0.271 148 T C 1.512 176.210 174.700 -0.003 0.000 1.085 148 T CA 0.895 62.990 62.100 -0.007 0.000 1.125 148 T CB -0.092 68.771 68.868 -0.009 0.000 0.874 148 T HN 0.297 nan 8.240 nan 0.000 0.494 149 V N -0.612 119.302 119.914 -0.001 0.000 3.612 149 V HA 0.299 4.420 4.120 0.000 0.000 0.268 149 V C 0.738 176.836 176.094 0.006 0.000 1.365 149 V CA 0.356 62.657 62.300 0.002 0.000 1.044 149 V CB 1.117 32.940 31.823 0.001 0.000 0.820 149 V HN 0.461 nan 8.190 nan 0.000 0.444 150 T N -1.703 112.856 114.554 0.008 0.000 2.864 150 T HA 0.361 4.711 4.350 0.000 0.000 0.299 150 T C -0.537 174.175 174.700 0.020 0.000 1.166 150 T CA -0.231 61.877 62.100 0.013 0.000 1.007 150 T CB 2.084 70.961 68.868 0.014 0.000 1.219 150 T HN 0.035 nan 8.240 nan 0.000 0.506 151 D N 0.969 121.384 120.400 0.026 0.000 2.360 151 D HA 0.214 4.854 4.640 0.000 0.000 0.210 151 D C 0.116 176.448 176.300 0.053 0.000 1.047 151 D CA 0.229 54.252 54.000 0.039 0.000 0.854 151 D CB 0.168 40.990 40.800 0.038 0.000 0.936 151 D HN 0.693 nan 8.370 nan 0.000 0.514 152 N N -0.446 118.278 118.700 0.042 0.000 2.448 152 N HA 0.292 5.032 4.740 0.000 0.000 0.279 152 N C -0.739 174.795 175.510 0.041 0.000 1.025 152 N CA -0.947 52.130 53.050 0.045 0.000 0.898 152 N CB 2.358 40.856 38.487 0.019 0.000 1.303 152 N HN -0.189 nan 8.380 nan 0.000 0.495 153 V N 1.689 121.644 119.914 0.069 0.000 2.432 153 V HA 0.461 4.581 4.120 0.000 0.000 0.271 153 V C -0.296 175.835 176.094 0.061 0.000 1.046 153 V CA -0.420 61.919 62.300 0.065 0.000 0.945 153 V CB 0.830 32.695 31.823 0.070 0.000 0.992 153 V HN 0.490 nan 8.190 nan 0.000 0.471 154 V N 6.704 126.636 119.914 0.031 0.000 2.406 154 V HA 0.349 4.469 4.120 0.000 0.000 0.272 154 V C 0.251 176.353 176.094 0.013 0.000 1.043 154 V CA -0.241 62.066 62.300 0.012 0.000 0.915 154 V CB 1.290 33.122 31.823 0.015 0.000 0.988 154 V HN 0.819 nan 8.190 nan 0.000 0.466 155 V N 4.961 124.854 119.914 -0.034 0.000 2.398 155 V HA 0.501 4.622 4.120 0.000 0.000 0.286 155 V C -0.073 175.958 176.094 -0.105 0.000 1.026 155 V CA -0.554 61.632 62.300 -0.190 0.000 0.868 155 V CB 1.578 33.061 31.823 -0.566 0.000 0.982 155 V HN 0.938 nan 8.190 nan 0.000 0.443 156 E N 2.511 122.759 120.200 0.079 0.000 2.234 156 E HA 0.695 5.045 4.350 0.000 0.000 0.266 156 E C -0.416 176.354 176.600 0.284 0.000 0.877 156 E CA -0.566 55.961 56.400 0.212 0.000 0.758 156 E CB 2.156 31.931 29.700 0.125 0.000 1.170 156 E HN 0.862 nan 8.360 nan 0.000 0.415 157 G N 3.487 112.402 108.800 0.191 0.000 2.609 157 G HA2 0.466 4.426 3.960 0.000 0.000 0.308 157 G HA3 0.466 4.426 3.960 0.000 0.000 0.308 157 G C -1.043 173.740 174.900 -0.195 0.000 1.369 157 G CA -0.293 44.864 45.100 0.095 0.000 0.958 157 G HN 0.492 nan 8.290 nan 0.000 0.499 158 H N 1.149 120.312 119.070 0.154 0.000 2.869 158 H HA 0.269 4.825 4.556 0.000 0.000 0.342 158 H C 0.331 175.324 175.328 -0.558 0.000 1.250 158 H CA -0.563 55.418 56.048 -0.111 0.000 1.217 158 H CB 1.968 31.682 29.762 -0.081 0.000 1.917 158 H HN 0.515 nan 8.280 nan 0.000 0.586 159 E N 0.263 119.938 120.200 -0.875 0.000 2.338 159 E HA -0.109 4.241 4.350 0.000 0.000 0.197 159 E C 0.551 176.963 176.600 -0.313 0.000 1.007 159 E CA 1.354 57.195 56.400 -0.931 0.000 0.849 159 E CB 0.079 29.335 29.700 -0.740 0.000 0.774 159 E HN 0.518 nan 8.360 nan 0.000 0.506 160 D N -0.267 120.038 120.400 -0.159 0.000 2.500 160 D HA 0.023 4.663 4.640 0.000 0.000 0.218 160 D C 0.347 176.661 176.300 0.023 0.000 1.140 160 D CA -0.208 53.759 54.000 -0.055 0.000 0.830 160 D CB 0.247 41.013 40.800 -0.056 0.000 1.055 160 D HN 0.169 nan 8.370 nan 0.000 0.512 161 R N -0.414 120.129 120.500 0.071 0.000 2.629 161 R HA 0.605 4.945 4.340 0.000 0.000 0.266 161 R C -1.794 174.631 176.300 0.209 0.000 1.051 161 R CA -0.947 55.243 56.100 0.149 0.000 0.895 161 R CB 1.144 31.532 30.300 0.145 0.000 1.246 161 R HN 0.034 nan 8.270 nan 0.000 0.459 162 I N 2.879 123.601 120.570 0.253 0.000 2.493 162 I HA 0.493 4.663 4.170 0.000 0.000 0.298 162 I C -1.340 174.967 176.117 0.317 0.000 0.998 162 I CA -1.436 60.039 61.300 0.293 0.000 1.137 162 I CB 1.659 39.835 38.000 0.293 0.000 1.310 162 I HN 0.575 nan 8.210 nan 0.000 0.445 163 L N 7.831 129.213 121.223 0.266 0.000 2.385 163 L HA 0.556 4.896 4.340 0.000 0.000 0.273 163 L C -0.914 176.059 176.870 0.172 0.000 0.990 163 L CA -0.666 54.304 54.840 0.217 0.000 0.821 163 L CB 1.988 44.154 42.059 0.179 0.000 1.279 163 L HN 0.478 nan 8.230 nan 0.000 0.412 164 I N 4.024 124.702 120.570 0.180 0.000 2.362 164 I HA 0.427 4.597 4.170 0.000 0.000 0.289 164 I C -0.350 175.811 176.117 0.073 0.000 0.994 164 I CA -0.419 60.952 61.300 0.118 0.000 1.158 164 I CB 1.448 39.535 38.000 0.146 0.000 1.315 164 I HN 0.676 nan 8.210 nan 0.000 0.451 165 K N 4.846 125.276 120.400 0.050 0.000 2.533 165 K HA 0.919 5.239 4.320 0.000 0.000 0.272 165 K C -1.523 175.092 176.600 0.026 0.000 0.985 165 K CA -1.053 55.256 56.287 0.036 0.000 0.876 165 K CB 2.343 34.869 32.500 0.043 0.000 1.452 165 K HN 0.456 nan 8.250 nan 0.000 0.439 166 A N 0.910 123.742 122.820 0.019 0.000 2.318 166 A HA 0.362 4.682 4.320 0.000 0.000 0.317 166 A C -0.426 177.168 177.584 0.016 0.000 1.159 166 A CA -0.669 51.377 52.037 0.016 0.000 0.799 166 A CB 0.847 19.853 19.000 0.010 0.000 1.194 166 A HN 0.871 nan 8.150 nan 0.000 0.479 167 E N 2.114 122.323 120.200 0.016 0.000 2.558 167 E HA 0.157 4.507 4.350 0.000 0.000 0.205 167 E C 1.259 177.867 176.600 0.012 0.000 1.006 167 E CA 0.107 56.516 56.400 0.016 0.000 0.961 167 E CB 0.838 30.549 29.700 0.018 0.000 1.044 167 E HN 0.857 nan 8.360 nan 0.000 0.465 168 G N 1.569 110.375 108.800 0.010 0.000 3.048 168 G HA2 -0.117 3.843 3.960 0.000 0.000 0.151 168 G HA3 -0.117 3.843 3.960 0.000 0.000 0.151 168 G C 1.035 175.940 174.900 0.008 0.000 1.803 168 G CA -0.009 45.097 45.100 0.009 0.000 1.047 168 G HN 0.042 nan 8.290 nan 0.000 0.513 169 E N 0.134 120.338 120.200 0.007 0.000 2.042 169 E HA 0.032 4.383 4.350 0.000 0.000 0.189 169 E C 1.011 177.614 176.600 0.005 0.000 0.974 169 E CA 0.491 56.894 56.400 0.006 0.000 0.806 169 E CB -0.396 29.306 29.700 0.005 0.000 0.769 169 E HN 0.172 nan 8.360 nan 0.000 0.451 170 S N 2.297 118.000 115.700 0.004 0.000 2.452 170 S HA 0.176 4.646 4.470 0.000 0.000 0.284 170 S C -0.020 174.582 174.600 0.004 0.000 1.171 170 S CA -0.529 57.673 58.200 0.003 0.000 1.064 170 S CB 0.667 63.868 63.200 0.002 0.000 0.967 170 S HN 0.177 nan 8.310 nan 0.000 0.484 171 E N 1.754 121.956 120.200 0.004 0.000 2.145 171 E HA 0.645 4.995 4.350 0.000 0.000 0.270 171 E C -1.134 175.469 176.600 0.004 0.000 0.906 171 E CA -0.871 55.533 56.400 0.007 0.000 0.761 171 E CB 1.151 30.857 29.700 0.009 0.000 1.116 171 E HN 0.243 nan 8.360 nan 0.000 0.408 172 V N 2.343 122.260 119.914 0.005 0.000 2.864 172 V HA 0.493 4.613 4.120 0.000 0.000 0.314 172 V C -0.531 175.567 176.094 0.006 0.000 1.073 172 V CA -0.788 61.513 62.300 0.001 0.000 0.956 172 V CB 1.898 33.719 31.823 -0.002 0.000 1.023 172 V HN 0.872 nan 8.190 nan 0.000 0.435 173 E N 1.803 122.003 120.200 -0.000 0.000 2.294 173 E HA 0.516 4.867 4.350 0.000 0.000 0.272 173 E C -2.126 174.462 176.600 -0.020 0.000 0.896 173 E CA -0.343 56.061 56.400 0.006 0.000 0.802 173 E CB 2.196 31.904 29.700 0.013 0.000 1.267 173 E HN 0.446 nan 8.360 nan 0.000 0.406 174 V N 4.351 124.255 119.914 -0.017 0.000 2.347 174 V HA 0.329 4.449 4.120 0.000 0.000 0.280 174 V C -0.051 175.958 176.094 -0.142 0.000 1.021 174 V CA -0.588 61.651 62.300 -0.101 0.000 0.847 174 V CB 1.369 33.154 31.823 -0.064 0.000 0.990 174 V HN 0.650 nan 8.190 nan 0.000 0.444 175 E N 4.319 124.356 120.200 -0.271 0.000 2.179 175 E HA 0.568 4.918 4.350 0.000 0.000 0.275 175 E C -1.777 174.553 176.600 -0.450 0.000 0.945 175 E CA -0.626 55.661 56.400 -0.189 0.000 0.792 175 E CB 1.340 30.998 29.700 -0.071 0.000 1.125 175 E HN 0.527 nan 8.360 nan 0.000 0.397 176 F N 2.873 122.870 119.950 0.078 0.000 2.434 176 F HA 0.280 4.807 4.527 0.000 0.000 0.355 176 F C -0.047 175.795 175.800 0.069 0.000 1.115 176 F CA -0.634 57.412 58.000 0.076 0.000 1.010 176 F CB 1.742 40.798 39.000 0.095 0.000 1.234 176 F HN 0.315 nan 8.300 nan 0.000 0.439 177 S N 0.928 116.727 115.700 0.166 0.000 2.600 177 S HA 0.553 5.023 4.470 0.000 0.000 0.300 177 S C -0.602 174.051 174.600 0.088 0.000 1.087 177 S CA -1.196 57.069 58.200 0.109 0.000 0.965 177 S CB 1.947 65.181 63.200 0.056 0.000 1.089 177 S HN 0.420 nan 8.310 nan 0.000 0.496 178 K N 1.280 121.716 120.400 0.059 0.000 2.054 178 K HA 0.261 4.582 4.320 0.000 0.000 0.242 178 K C -0.107 176.510 176.600 0.027 0.000 1.157 178 K CA 0.909 57.220 56.287 0.039 0.000 1.079 178 K CB -0.965 31.547 32.500 0.020 0.000 1.331 178 K HN 0.902 nan 8.250 nan 0.000 0.317 179 D N -0.429 119.991 120.400 0.034 0.000 1.298 179 D HA -0.216 4.425 4.640 0.000 0.000 0.778 179 D C 0.863 177.180 176.300 0.029 0.000 0.730 179 D CA 0.988 55.002 54.000 0.023 0.000 0.714 179 D CB -0.634 40.173 40.800 0.013 0.000 3.060 179 D HN 0.278 nan 8.370 nan 0.000 0.233 180 T N -0.792 113.781 114.554 0.033 0.000 3.077 180 T HA 0.286 4.636 4.350 0.000 0.000 0.269 180 T C 1.881 176.616 174.700 0.058 0.000 1.146 180 T CA 1.757 63.875 62.100 0.031 0.000 1.091 180 T CB -0.584 68.290 68.868 0.010 0.000 0.892 180 T HN 1.405 nan 8.240 nan 0.000 0.533 181 G N 0.100 108.943 108.800 0.072 0.000 2.143 181 G HA2 -0.170 3.790 3.960 0.000 0.000 0.248 181 G HA3 -0.170 3.790 3.960 0.000 0.000 0.248 181 G C 0.898 175.884 174.900 0.142 0.000 0.991 181 G CA 0.112 45.265 45.100 0.089 0.000 0.689 181 G HN 0.924 nan 8.290 nan 0.000 0.522 182 G N -0.437 108.475 108.800 0.186 0.000 2.411 182 G HA2 0.305 4.265 3.960 0.000 0.000 0.213 182 G HA3 0.305 4.265 3.960 0.000 0.000 0.213 182 G C 0.858 175.924 174.900 0.276 0.000 1.166 182 G CA 0.339 45.648 45.100 0.347 0.000 0.802 182 G HN 0.601 nan 8.290 nan 0.000 0.533 183 L N 1.465 122.799 121.223 0.185 0.000 2.325 183 L HA 0.189 4.529 4.340 0.000 0.000 0.284 183 L C 1.613 178.506 176.870 0.040 0.000 1.089 183 L CA -0.394 54.506 54.840 0.101 0.000 0.836 183 L CB 1.603 43.716 42.059 0.089 0.000 1.184 183 L HN 0.198 nan 8.230 nan 0.000 0.444 184 Q N 1.539 121.329 119.800 -0.017 0.000 2.187 184 Q HA -0.052 4.288 4.340 0.000 0.000 0.199 184 Q C -0.289 175.641 176.000 -0.118 0.000 0.957 184 Q CA 1.089 56.820 55.803 -0.119 0.000 0.857 184 Q CB 0.574 29.100 28.738 -0.354 0.000 0.929 184 Q HN 0.687 nan 8.270 nan 0.000 0.453 185 D N -1.358 118.990 120.400 -0.086 0.000 2.663 185 D HA 0.404 5.044 4.640 0.000 0.000 0.233 185 D C -2.112 174.172 176.300 -0.026 0.000 1.240 185 D CA -0.505 53.459 54.000 -0.059 0.000 0.774 185 D CB 1.326 42.075 40.800 -0.084 0.000 1.443 185 D HN 0.053 nan 8.370 nan 0.000 0.441 186 L N 1.421 122.642 121.223 -0.004 0.000 2.464 186 L HA 0.514 4.854 4.340 0.000 0.000 0.266 186 L C -1.308 175.586 176.870 0.040 0.000 0.965 186 L CA -0.246 54.610 54.840 0.027 0.000 0.833 186 L CB 1.937 44.026 42.059 0.050 0.000 1.296 186 L HN 0.341 nan 8.230 nan 0.000 0.405 187 E N 4.920 125.144 120.200 0.040 0.000 2.102 187 E HA 0.295 4.645 4.350 0.000 0.000 0.263 187 E C -1.600 175.054 176.600 0.090 0.000 0.894 187 E CA -0.392 56.035 56.400 0.044 0.000 0.746 187 E CB 1.719 31.414 29.700 -0.008 0.000 1.129 187 E HN 0.349 nan 8.360 nan 0.000 0.416 188 F N 2.001 121.927 119.950 -0.040 0.000 2.436 188 F HA 0.307 4.834 4.527 0.000 0.000 0.340 188 F C 0.552 176.328 175.800 -0.039 0.000 1.113 188 F CA -0.132 57.842 58.000 -0.043 0.000 1.022 188 F CB 1.591 40.579 39.000 -0.019 0.000 1.128 188 F HN 0.304 nan 8.300 nan 0.000 0.466 189 S N 3.666 118.904 115.700 -0.769 0.000 2.979 189 S HA 0.223 4.693 4.470 0.000 0.000 0.243 189 S C -0.399 173.686 174.600 -0.858 0.000 1.036 189 S CA -0.146 57.699 58.200 -0.592 0.000 0.846 189 S CB 0.292 63.287 63.200 -0.342 0.000 0.806 189 S HN 0.659 nan 8.310 nan 0.000 0.568 190 K N 1.463 121.245 120.400 -1.029 0.000 2.522 190 K HA 0.459 4.779 4.320 0.000 0.000 0.275 190 K C -1.491 174.796 176.600 -0.521 0.000 1.006 190 K CA -0.690 55.173 56.287 -0.706 0.000 0.890 190 K CB 1.572 33.902 32.500 -0.283 0.000 1.475 190 K HN 0.066 nan 8.250 nan 0.000 0.441 191 E N 1.091 121.286 120.200 -0.008 0.000 2.366 191 E HA 0.123 4.473 4.350 0.000 0.000 0.266 191 E C -1.073 175.540 176.600 0.022 0.000 1.015 191 E CA 0.045 56.553 56.400 0.181 0.000 0.906 191 E CB 0.707 30.553 29.700 0.244 0.000 0.979 191 E HN 0.510 nan 8.360 nan 0.000 0.443 192 S N 4.119 119.816 115.700 -0.005 0.000 2.542 192 S HA 0.550 5.020 4.470 0.000 0.000 0.293 192 S C -1.070 173.662 174.600 0.221 0.000 1.089 192 S CA -0.873 57.340 58.200 0.021 0.000 0.961 192 S CB 1.609 64.645 63.200 -0.274 0.000 1.062 192 S HN 0.510 nan 8.310 nan 0.000 0.483 193 K N 1.849 122.412 120.400 0.273 0.000 2.561 193 K HA 0.439 4.759 4.320 0.000 0.000 0.254 193 K C -1.845 174.863 176.600 0.181 0.000 0.942 193 K CA -0.368 56.066 56.287 0.245 0.000 0.818 193 K CB 1.354 33.933 32.500 0.132 0.000 1.306 193 K HN 0.842 nan 8.250 nan 0.000 0.435 194 N N 0.778 119.541 118.700 0.105 0.000 2.859 194 N HA 0.246 4.986 4.740 0.000 0.000 0.250 194 N C -1.980 173.345 175.510 -0.308 0.000 1.341 194 N CA -0.621 52.369 53.050 -0.100 0.000 0.881 194 N CB 1.780 40.224 38.487 -0.072 0.000 1.516 194 N HN 0.556 nan 8.380 nan 0.000 0.503 195 S N 0.502 115.905 115.700 -0.496 0.000 2.503 195 S HA 0.668 5.138 4.470 0.000 0.000 0.301 195 S C -1.489 172.695 174.600 -0.692 0.000 1.087 195 S CA -0.446 57.507 58.200 -0.411 0.000 1.042 195 S CB 1.054 64.151 63.200 -0.172 0.000 1.043 195 S HN 0.478 nan 8.310 nan 0.000 0.489 196 Y N 0.168 120.476 120.300 0.013 0.000 2.545 196 Y HA 0.587 5.137 4.550 0.000 0.000 0.348 196 Y C 0.586 176.526 175.900 0.065 0.000 1.002 196 Y CA -1.073 57.048 58.100 0.035 0.000 1.039 196 Y CB 1.910 40.392 38.460 0.038 0.000 1.271 196 Y HN 0.781 nan 8.280 nan 0.000 0.467 197 S N 1.225 117.077 115.700 0.254 0.000 2.515 197 S HA 0.207 4.677 4.470 0.000 0.000 0.285 197 S C 1.118 175.862 174.600 0.240 0.000 1.265 197 S CA 0.174 58.517 58.200 0.238 0.000 1.079 197 S CB 0.394 63.794 63.200 0.332 0.000 0.877 197 S HN 0.878 nan 8.310 nan 0.000 0.493 198 A N 4.617 127.532 122.820 0.158 0.000 1.933 198 A HA -0.098 4.222 4.320 0.000 0.000 0.218 198 A C 2.055 179.701 177.584 0.104 0.000 1.175 198 A CA 1.704 53.807 52.037 0.110 0.000 0.628 198 A CB -0.821 18.216 19.000 0.061 0.000 0.814 198 A HN 0.988 nan 8.150 nan 0.000 0.444 199 E N -1.240 119.024 120.200 0.107 0.000 2.038 199 E HA -0.247 4.103 4.350 0.000 0.000 0.195 199 E C 1.766 178.370 176.600 0.007 0.000 1.000 199 E CA 1.694 58.111 56.400 0.028 0.000 0.803 199 E CB -0.293 29.401 29.700 -0.010 0.000 0.750 199 E HN 0.738 nan 8.360 nan 0.000 0.448 200 Y N 0.387 120.750 120.300 0.104 0.000 2.293 200 Y HA -0.099 4.451 4.550 0.000 0.000 0.291 200 Y C 2.204 178.184 175.900 0.133 0.000 1.137 200 Y CA 0.829 59.018 58.100 0.147 0.000 1.202 200 Y CB 0.032 38.634 38.460 0.237 0.000 0.990 200 Y HN 0.091 nan 8.280 nan 0.000 0.537 201 L N -0.486 120.907 121.223 0.283 0.000 2.141 201 L HA -0.210 4.131 4.340 0.000 0.000 0.209 201 L C 2.218 179.134 176.870 0.077 0.000 1.094 201 L CA 1.308 56.270 54.840 0.203 0.000 0.763 201 L CB -0.325 41.845 42.059 0.186 0.000 0.908 201 L HN 0.278 nan 8.230 nan 0.000 0.437 202 D N -0.065 120.357 120.400 0.036 0.000 2.183 202 D HA -0.183 4.458 4.640 0.000 0.000 0.203 202 D C 1.352 177.625 176.300 -0.045 0.000 0.969 202 D CA 0.881 54.872 54.000 -0.015 0.000 0.842 202 D CB 0.218 41.004 40.800 -0.023 0.000 0.957 202 D HN 0.283 nan 8.370 nan 0.000 0.484 203 D N 0.181 120.544 120.400 -0.061 0.000 2.178 203 D HA -0.132 4.509 4.640 0.000 0.000 0.201 203 D C 1.937 178.156 176.300 -0.135 0.000 0.980 203 D CA 0.835 54.775 54.000 -0.100 0.000 0.842 203 D CB 0.192 40.923 40.800 -0.114 0.000 0.948 203 D HN 0.299 nan 8.370 nan 0.000 0.472 204 V N -1.887 117.922 119.914 -0.175 0.000 3.483 204 V HA 0.206 4.326 4.120 0.000 0.000 0.301 204 V C 1.891 177.899 176.094 -0.142 0.000 1.389 204 V CA -0.005 62.143 62.300 -0.252 0.000 1.101 204 V CB -0.535 30.959 31.823 -0.548 0.000 0.971 204 V HN 0.018 nan 8.190 nan 0.000 0.434 205 L N 1.709 122.891 121.223 -0.067 0.000 2.191 205 L HA -0.108 4.232 4.340 0.000 0.000 0.212 205 L C 2.903 179.727 176.870 -0.077 0.000 1.103 205 L CA 1.742 56.572 54.840 -0.017 0.000 0.769 205 L CB -0.499 41.555 42.059 -0.008 0.000 0.908 205 L HN 0.670 nan 8.230 nan 0.000 0.438 206 S N 0.063 115.692 115.700 -0.120 0.000 2.440 206 S HA -0.159 4.311 4.470 0.000 0.000 0.238 206 S C 1.811 176.270 174.600 -0.235 0.000 1.010 206 S CA 0.881 58.996 58.200 -0.142 0.000 0.972 206 S CB -0.612 62.512 63.200 -0.126 0.000 0.774 206 S HN 0.450 nan 8.310 nan 0.000 0.501 207 L N 2.077 123.082 121.223 -0.364 0.000 2.275 207 L HA -0.032 4.309 4.340 0.000 0.000 0.215 207 L C 2.932 179.278 176.870 -0.874 0.000 1.119 207 L CA 1.342 55.744 54.840 -0.730 0.000 0.790 207 L CB -1.356 40.065 42.059 -1.063 0.000 0.919 207 L HN 0.565 nan 8.230 nan 0.000 0.443 208 T N -3.180 111.143 114.554 -0.385 0.000 3.098 208 T HA -0.128 4.222 4.350 0.000 0.000 0.266 208 T C 1.467 176.130 174.700 -0.062 0.000 1.145 208 T CA 0.758 62.833 62.100 -0.042 0.000 1.092 208 T CB -0.225 68.740 68.868 0.160 0.000 0.908 208 T HN 0.373 nan 8.240 nan 0.000 0.526 209 K N 0.318 120.632 120.400 -0.143 0.000 2.393 209 K HA 0.356 4.676 4.320 0.000 0.000 0.193 209 K C 1.634 178.172 176.600 -0.104 0.000 1.026 209 K CA 0.051 56.279 56.287 -0.099 0.000 1.064 209 K CB 0.055 32.499 32.500 -0.093 0.000 0.833 209 K HN 0.349 nan 8.250 nan 0.000 0.521 210 L N 0.710 121.841 121.223 -0.153 0.000 2.341 210 L HA 0.019 4.359 4.340 0.000 0.000 0.214 210 L C 0.793 177.637 176.870 -0.043 0.000 1.115 210 L CA 0.144 54.913 54.840 -0.117 0.000 0.820 210 L CB -0.038 41.909 42.059 -0.188 0.000 0.944 210 L HN 0.080 nan 8.230 nan 0.000 0.452 211 S N -3.300 112.402 115.700 0.003 0.000 2.607 211 S HA 0.298 4.768 4.470 0.000 0.000 0.273 211 S C -0.125 174.459 174.600 -0.026 0.000 1.148 211 S CA -0.877 57.338 58.200 0.025 0.000 0.833 211 S CB 1.740 64.996 63.200 0.093 0.000 1.130 211 S HN -0.085 nan 8.310 nan 0.000 0.470 212 D N -0.156 120.174 120.400 -0.116 0.000 2.224 212 D HA 0.111 4.751 4.640 0.000 0.000 0.205 212 D C -0.466 175.486 176.300 -0.579 0.000 0.965 212 D CA 1.657 55.428 54.000 -0.381 0.000 0.852 212 D CB -0.085 40.389 40.800 -0.544 0.000 0.947 212 D HN 0.554 nan 8.370 nan 0.000 0.494 213 Y N -0.861 119.451 120.300 0.020 0.000 2.499 213 Y HA 0.443 4.993 4.550 0.000 0.000 0.347 213 Y C -0.218 175.629 175.900 -0.088 0.000 0.987 213 Y CA -1.114 56.971 58.100 -0.026 0.000 1.044 213 Y CB 2.242 40.685 38.460 -0.028 0.000 1.245 213 Y HN -0.394 nan 8.280 nan 0.000 0.461 214 V N 3.903 123.796 119.914 -0.035 0.000 2.495 214 V HA 0.459 4.580 4.120 0.000 0.000 0.298 214 V C -0.890 175.022 176.094 -0.303 0.000 1.031 214 V CA -0.941 61.132 62.300 -0.378 0.000 0.871 214 V CB 1.468 32.891 31.823 -0.667 0.000 0.988 214 V HN 0.759 nan 8.190 nan 0.000 0.432 215 K N 7.147 127.383 120.400 -0.273 0.000 2.267 215 K HA 0.497 4.818 4.320 0.000 0.000 0.282 215 K C -0.912 175.526 176.600 -0.270 0.000 1.078 215 K CA -0.441 55.740 56.287 -0.176 0.000 0.903 215 K CB 0.646 33.124 32.500 -0.036 0.000 1.111 215 K HN 0.720 nan 8.250 nan 0.000 0.475 216 I N 3.073 123.495 120.570 -0.246 0.000 2.321 216 I HA 0.152 4.323 4.170 0.000 0.000 0.291 216 I C -0.364 175.668 176.117 -0.141 0.000 0.998 216 I CA -0.400 60.763 61.300 -0.230 0.000 1.227 216 I CB 1.816 39.718 38.000 -0.164 0.000 1.368 216 I HN 0.470 nan 8.210 nan 0.000 0.466 217 S N 6.465 121.997 115.700 -0.279 0.000 2.521 217 S HA 0.846 5.316 4.470 0.000 0.000 0.295 217 S C -0.701 173.678 174.600 -0.367 0.000 1.098 217 S CA -0.618 57.294 58.200 -0.479 0.000 0.999 217 S CB 1.846 64.403 63.200 -1.072 0.000 1.034 217 S HN 0.565 nan 8.310 nan 0.000 0.483 218 F N -0.861 118.931 119.950 -0.265 0.000 3.250 218 F HA 0.951 5.479 4.527 0.000 0.000 0.326 218 F C -0.273 175.671 175.800 0.240 0.000 1.154 218 F CA -0.694 57.361 58.000 0.091 0.000 0.870 218 F CB 0.654 39.706 39.000 0.086 0.000 1.476 218 F HN 0.879 nan 8.300 nan 0.000 0.491 219 G N -0.136 108.847 108.800 0.304 0.000 2.495 219 G HA2 0.235 4.195 3.960 0.000 0.000 0.294 219 G HA3 0.235 4.195 3.960 0.000 0.000 0.294 219 G C -1.069 173.959 174.900 0.214 0.000 1.397 219 G CA -0.461 44.697 45.100 0.096 0.000 0.790 219 G HN 0.878 nan 8.290 nan 0.000 0.486 220 N N -0.729 118.031 118.700 0.101 0.000 2.069 220 N HA -0.122 4.618 4.740 0.000 0.000 0.191 220 N C 0.907 176.464 175.510 0.079 0.000 1.031 220 N CA 1.084 54.189 53.050 0.092 0.000 0.852 220 N CB 0.084 38.597 38.487 0.042 0.000 1.018 220 N HN 0.284 nan 8.380 nan 0.000 0.423 221 Q N 0.285 120.123 119.800 0.063 0.000 2.182 221 Q HA 0.235 4.575 4.340 0.000 0.000 0.270 221 Q C -0.840 175.203 176.000 0.072 0.000 0.861 221 Q CA 0.123 55.955 55.803 0.047 0.000 1.098 221 Q CB 1.091 29.838 28.738 0.016 0.000 1.188 221 Q HN 0.264 nan 8.270 nan 0.000 0.464 222 K N 1.567 122.054 120.400 0.145 0.000 2.221 222 K HA 0.502 4.822 4.320 0.000 0.000 0.243 222 K C -2.436 174.371 176.600 0.345 0.000 0.968 222 K CA -1.865 54.536 56.287 0.191 0.000 0.846 222 K CB 1.691 34.309 32.500 0.197 0.000 1.141 222 K HN -0.072 nan 8.250 nan 0.000 0.434 223 P HA 0.062 nan 4.420 nan 0.000 0.274 223 P C -0.940 176.521 177.300 0.268 0.000 1.246 223 P CA -0.597 62.707 63.100 0.340 0.000 0.795 223 P CB 0.565 32.375 31.700 0.185 0.000 1.006 224 L N 1.048 122.155 121.223 -0.194 0.000 2.292 224 L HA 0.333 4.673 4.340 0.000 0.000 0.284 224 L C 0.008 176.702 176.870 -0.295 0.000 1.065 224 L CA 0.092 54.639 54.840 -0.488 0.000 0.806 224 L CB 0.356 41.691 42.059 -1.208 0.000 1.175 224 L HN 0.332 nan 8.230 nan 0.000 0.431 225 Q N 5.061 124.655 119.800 -0.342 0.000 2.331 225 Q HA 0.519 4.859 4.340 0.000 0.000 0.267 225 Q C -1.803 174.032 176.000 -0.276 0.000 1.006 225 Q CA -0.658 54.967 55.803 -0.297 0.000 0.818 225 Q CB 1.486 29.965 28.738 -0.432 0.000 1.276 225 Q HN 0.725 nan 8.270 nan 0.000 0.450 226 L N 4.499 125.627 121.223 -0.159 0.000 2.305 226 L HA 0.522 4.862 4.340 0.000 0.000 0.284 226 L C -0.915 175.801 176.870 -0.257 0.000 1.013 226 L CA -0.728 53.933 54.840 -0.299 0.000 0.819 226 L CB 1.087 43.037 42.059 -0.183 0.000 1.227 226 L HN 0.575 nan 8.230 nan 0.000 0.417 227 F N 3.989 123.584 119.950 -0.591 0.000 2.449 227 F HA 0.550 5.077 4.527 0.000 0.000 0.342 227 F C -1.092 174.373 175.800 -0.558 0.000 1.127 227 F CA -0.699 57.066 58.000 -0.392 0.000 0.975 227 F CB 1.064 39.923 39.000 -0.235 0.000 1.146 227 F HN 0.139 nan 8.300 nan 0.000 0.444 228 F N 4.766 124.301 119.950 -0.693 0.000 2.325 228 F HA 0.285 4.812 4.527 0.000 0.000 0.369 228 F C 0.076 175.472 175.800 -0.674 0.000 1.095 228 F CA -0.745 56.952 58.000 -0.506 0.000 1.082 228 F CB 0.941 39.767 39.000 -0.290 0.000 1.289 228 F HN 0.441 nan 8.300 nan 0.000 0.462 229 N N 4.629 123.104 118.700 -0.374 0.000 2.439 229 N HA 0.385 5.126 4.740 0.000 0.000 0.243 229 N C -0.461 175.023 175.510 -0.044 0.000 1.088 229 N CA -0.257 52.672 53.050 -0.202 0.000 0.940 229 N CB 0.528 39.043 38.487 0.048 0.000 1.180 229 N HN 0.448 nan 8.380 nan 0.000 0.505 230 M N 0.977 120.547 119.600 -0.050 0.000 2.245 230 M HA 0.281 4.761 4.480 0.000 0.000 0.292 230 M C 0.132 176.434 176.300 0.004 0.000 1.176 230 M CA -0.506 54.784 55.300 -0.016 0.000 1.035 230 M CB 0.746 33.326 32.600 -0.032 0.000 1.440 230 M HN 0.304 nan 8.290 nan 0.000 0.494 231 E N 0.275 120.479 120.200 0.006 0.000 2.259 231 E HA 0.428 4.779 4.350 0.000 0.000 0.281 231 E C 0.577 177.182 176.600 0.009 0.000 1.037 231 E CA 0.311 56.718 56.400 0.012 0.000 0.854 231 E CB 0.600 30.305 29.700 0.008 0.000 1.051 231 E HN 0.906 nan 8.360 nan 0.000 0.409 232 G N 1.916 110.725 108.800 0.014 0.000 2.367 232 G HA2 -0.085 3.876 3.960 0.000 0.000 0.181 232 G HA3 -0.085 3.876 3.960 0.000 0.000 0.181 232 G C 0.856 175.770 174.900 0.022 0.000 1.000 232 G CA -0.175 44.935 45.100 0.016 0.000 0.693 232 G HN 1.133 nan 8.290 nan 0.000 0.480 233 G N -0.678 108.137 108.800 0.025 0.000 2.195 233 G HA2 0.253 4.213 3.960 0.000 0.000 0.224 233 G HA3 0.253 4.213 3.960 0.000 0.000 0.224 233 G C 1.288 176.207 174.900 0.031 0.000 0.990 233 G CA 0.941 46.062 45.100 0.034 0.000 0.639 233 G HN 2.010 nan 8.290 nan 0.000 0.514 234 G N 0.228 109.035 108.800 0.011 0.000 2.380 234 G HA2 0.452 4.412 3.960 0.000 0.000 0.242 234 G HA3 0.452 4.412 3.960 0.000 0.000 0.242 234 G C -0.162 174.718 174.900 -0.034 0.000 1.298 234 G CA 0.511 45.605 45.100 -0.010 0.000 0.878 234 G HN 0.492 nan 8.290 nan 0.000 0.542 235 K N 0.828 121.206 120.400 -0.037 0.000 2.507 235 K HA 0.507 4.827 4.320 0.000 0.000 0.251 235 K C -1.161 175.394 176.600 -0.075 0.000 0.943 235 K CA -0.582 55.648 56.287 -0.095 0.000 0.794 235 K CB 2.808 35.333 32.500 0.043 0.000 1.188 235 K HN 0.304 nan 8.250 nan 0.000 0.428 236 V N 2.326 122.158 119.914 -0.137 0.000 2.531 236 V HA 0.488 4.608 4.120 0.000 0.000 0.301 236 V C -0.742 175.402 176.094 0.084 0.000 1.034 236 V CA -0.676 61.625 62.300 0.003 0.000 0.865 236 V CB 2.077 33.899 31.823 -0.001 0.000 0.995 236 V HN 0.789 nan 8.190 nan 0.000 0.424 237 T N 4.377 119.034 114.554 0.173 0.000 2.861 237 T HA 0.569 4.919 4.350 0.000 0.000 0.287 237 T C -1.487 173.382 174.700 0.282 0.000 1.003 237 T CA -0.421 61.827 62.100 0.246 0.000 0.977 237 T CB 1.446 70.482 68.868 0.280 0.000 0.996 237 T HN 0.531 nan 8.240 nan 0.000 0.448 238 Y N 3.161 123.539 120.300 0.130 0.000 2.350 238 Y HA 0.718 5.268 4.550 0.000 0.000 0.338 238 Y C -1.618 174.311 175.900 0.049 0.000 0.961 238 Y CA -1.688 56.472 58.100 0.101 0.000 1.100 238 Y CB 1.132 39.679 38.460 0.145 0.000 1.179 238 Y HN 0.557 nan 8.280 nan 0.000 0.454 239 L N 7.615 128.576 121.223 -0.438 0.000 2.356 239 L HA 0.663 5.003 4.340 0.000 0.000 0.277 239 L C -2.179 174.357 176.870 -0.556 0.000 0.996 239 L CA -0.768 53.862 54.840 -0.349 0.000 0.822 239 L CB 1.557 43.544 42.059 -0.119 0.000 1.256 239 L HN 0.670 nan 8.230 nan 0.000 0.413 240 L N 5.216 126.182 121.223 -0.429 0.000 2.381 240 L HA 0.877 5.217 4.340 0.000 0.000 0.274 240 L C -0.255 176.572 176.870 -0.071 0.000 0.988 240 L CA -0.293 54.342 54.840 -0.341 0.000 0.824 240 L CB 1.634 43.518 42.059 -0.292 0.000 1.263 240 L HN 0.755 nan 8.230 nan 0.000 0.410 241 A N 6.934 129.732 122.820 -0.037 0.000 2.498 241 A HA 0.546 4.867 4.320 0.000 0.000 0.239 241 A C -2.271 175.431 177.584 0.196 0.000 1.068 241 A CA -0.892 51.187 52.037 0.070 0.000 0.766 241 A CB -0.838 18.159 19.000 -0.005 0.000 1.003 241 A HN 0.641 nan 8.150 nan 0.000 0.497 242 P HA 0.017 nan 4.420 nan 0.000 0.265 242 P C -0.310 176.961 177.300 -0.048 0.000 1.187 242 P CA -0.063 63.018 63.100 -0.032 0.000 0.766 242 P CB 0.318 31.962 31.700 -0.094 0.000 0.820 243 K N 2.675 123.007 120.400 -0.113 0.000 2.524 243 K HA 0.096 4.416 4.320 0.000 0.000 0.279 243 K C 0.189 176.769 176.600 -0.033 0.000 0.993 243 K CA -0.029 56.235 56.287 -0.039 0.000 1.030 243 K CB -0.157 32.317 32.500 -0.044 0.000 0.891 243 K HN 0.332 nan 8.250 nan 0.000 0.488 244 V N 0.000 119.912 119.914 -0.003 0.000 2.409 244 V HA 0.000 4.120 4.120 0.000 0.000 0.244 244 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 244 V CB 0.000 31.829 31.823 0.011 0.000 1.184 244 V HN 0.000 nan 8.190 nan 0.000 0.556