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 1bz1_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.103 176.094 0.015 0.000 1.182 1 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 1 V CB 0.000 31.802 31.823 -0.036 0.000 1.184 2 H N 1.929 120.972 119.070 -0.045 0.000 2.872 2 H HA 0.634 5.196 4.556 0.011 0.000 0.273 2 H C -1.495 173.805 175.328 -0.046 0.000 1.205 2 H CA -0.327 55.697 56.048 -0.041 0.000 1.342 2 H CB 0.667 30.411 29.762 -0.030 0.000 1.469 2 H HN 0.575 nan 8.280 nan 0.000 0.487 3 L N 5.156 126.108 121.223 -0.451 0.000 2.341 3 L HA 0.168 4.515 4.340 0.011 0.000 0.278 3 L C 0.905 177.525 176.870 -0.416 0.000 1.005 3 L CA -0.851 53.749 54.840 -0.400 0.000 0.818 3 L CB 2.107 44.028 42.059 -0.230 0.000 1.259 3 L HN 0.646 nan 8.230 nan 0.000 0.418 4 T N -0.320 114.021 114.554 -0.356 0.000 2.802 4 T HA 0.145 4.502 4.350 0.011 0.000 0.305 4 T C -1.825 172.793 174.700 -0.137 0.000 1.053 4 T CA -1.176 60.801 62.100 -0.205 0.000 1.058 4 T CB 0.854 69.647 68.868 -0.125 0.000 0.988 4 T HN 0.348 nan 8.240 nan 0.000 0.539 5 P HA -0.065 nan 4.420 nan 0.000 0.217 5 P C 1.150 178.411 177.300 -0.066 0.000 1.148 5 P CA 1.068 64.127 63.100 -0.068 0.000 0.828 5 P CB 0.039 31.713 31.700 -0.043 0.000 0.783 6 E N -0.534 119.628 120.200 -0.064 0.000 2.158 6 E HA -0.111 4.246 4.350 0.011 0.000 0.191 6 E C 1.906 178.466 176.600 -0.067 0.000 0.982 6 E CA 0.895 57.263 56.400 -0.054 0.000 0.823 6 E CB -0.670 29.005 29.700 -0.042 0.000 0.766 6 E HN 0.409 nan 8.360 nan 0.000 0.468 7 E N 0.456 120.600 120.200 -0.093 0.000 2.072 7 E HA -0.164 4.193 4.350 0.011 0.000 0.191 7 E C 1.877 178.400 176.600 -0.128 0.000 0.985 7 E CA 0.904 57.236 56.400 -0.113 0.000 0.801 7 E CB 0.001 29.615 29.700 -0.142 0.000 0.750 7 E HN -0.012 nan 8.360 nan 0.000 0.452 8 K N 0.951 121.274 120.400 -0.127 0.000 2.026 8 K HA -0.136 4.191 4.320 0.011 0.000 0.208 8 K C 2.271 178.816 176.600 -0.091 0.000 1.048 8 K CA 1.738 57.950 56.287 -0.125 0.000 0.929 8 K CB -0.108 32.326 32.500 -0.110 0.000 0.713 8 K HN 0.083 nan 8.250 nan 0.000 0.439 9 S N -0.124 115.537 115.700 -0.064 0.000 2.402 9 S HA -0.077 4.400 4.470 0.011 0.000 0.229 9 S C 2.185 176.775 174.600 -0.017 0.000 1.021 9 S CA 0.841 59.020 58.200 -0.035 0.000 0.974 9 S CB -0.406 62.779 63.200 -0.026 0.000 0.800 9 S HN 0.329 nan 8.310 nan 0.000 0.484 10 A N 1.653 124.457 122.820 -0.026 0.000 1.902 10 A HA 0.079 4.405 4.320 0.011 0.000 0.217 10 A C 2.402 180.026 177.584 0.065 0.000 1.181 10 A CA 1.558 53.602 52.037 0.012 0.000 0.623 10 A CB -1.092 17.907 19.000 -0.003 0.000 0.818 10 A HN 0.416 nan 8.150 nan 0.000 0.443 11 V N -0.545 119.343 119.914 -0.043 0.000 2.261 11 V HA -0.229 3.897 4.120 0.011 0.000 0.246 11 V C 2.777 178.922 176.094 0.086 0.000 1.047 11 V CA 2.552 64.761 62.300 -0.151 0.000 1.015 11 V CB -1.205 30.346 31.823 -0.453 0.000 0.642 11 V HN 0.590 nan 8.190 nan 0.000 0.446 12 T N 0.197 114.766 114.554 0.025 0.000 2.684 12 T HA -0.185 4.172 4.350 0.011 0.000 0.267 12 T C 2.042 176.827 174.700 0.141 0.000 1.036 12 T CA 1.742 63.892 62.100 0.082 0.000 1.148 12 T CB -0.481 68.391 68.868 0.008 0.000 0.863 12 T HN 0.568 nan 8.240 nan 0.000 0.436 13 A N 1.320 124.197 122.820 0.094 0.000 1.865 13 A HA -0.046 4.280 4.320 0.011 0.000 0.217 13 A C 2.329 179.963 177.584 0.085 0.000 1.191 13 A CA 1.324 53.405 52.037 0.074 0.000 0.623 13 A CB -0.965 18.060 19.000 0.042 0.000 0.826 13 A HN 0.466 nan 8.150 nan 0.000 0.444 14 L N -1.531 119.764 121.223 0.121 0.000 2.056 14 L HA -0.163 4.184 4.340 0.011 0.000 0.207 14 L C 2.500 179.428 176.870 0.097 0.000 1.078 14 L CA 1.644 56.488 54.840 0.006 0.000 0.749 14 L CB -0.473 41.638 42.059 0.085 0.000 0.901 14 L HN 0.781 nan 8.230 nan 0.000 0.433 15 W N 0.813 122.186 121.300 0.121 0.000 2.364 15 W HA -0.158 4.508 4.660 0.010 0.000 0.281 15 W C 1.887 178.468 176.519 0.104 0.000 1.219 15 W CA 1.309 58.748 57.345 0.157 0.000 1.220 15 W CB -0.233 29.357 29.460 0.217 0.000 1.127 15 W HN 0.284 nan 8.180 nan 0.000 0.556 16 G N 0.486 109.391 108.800 0.175 0.000 2.470 16 G HA2 -0.262 3.704 3.960 0.011 0.000 0.220 16 G HA3 -0.262 3.704 3.960 0.011 0.000 0.220 16 G C 1.450 176.364 174.900 0.024 0.000 1.121 16 G CA 0.635 45.787 45.100 0.086 0.000 0.766 16 G HN 0.272 nan 8.290 nan 0.000 0.553 17 K N -0.314 120.096 120.400 0.016 0.000 2.367 17 K HA 0.231 4.558 4.320 0.011 0.000 0.194 17 K C 0.122 176.791 176.600 0.116 0.000 1.027 17 K CA -0.280 56.058 56.287 0.084 0.000 1.075 17 K CB 1.082 33.672 32.500 0.149 0.000 0.845 17 K HN 0.107 nan 8.250 nan 0.000 0.529 18 V N 3.184 123.046 119.914 -0.086 0.000 2.555 18 V HA 0.002 4.129 4.120 0.011 0.000 0.286 18 V C 0.166 176.089 176.094 -0.286 0.000 1.044 18 V CA -0.730 61.421 62.300 -0.249 0.000 1.026 18 V CB 0.845 32.203 31.823 -0.776 0.000 0.981 18 V HN 0.258 nan 8.190 nan 0.000 0.480 19 N N 4.962 123.515 118.700 -0.246 0.000 2.469 19 N HA 0.102 4.848 4.740 0.011 0.000 0.239 19 N C 0.776 176.155 175.510 -0.218 0.000 1.053 19 N CA -0.019 52.917 53.050 -0.190 0.000 0.937 19 N CB 1.504 39.895 38.487 -0.159 0.000 1.163 19 N HN 0.373 nan 8.380 nan 0.000 0.509 20 V N 2.990 122.794 119.914 -0.184 0.000 2.380 20 V HA -0.261 3.866 4.120 0.011 0.000 0.251 20 V C 1.469 177.518 176.094 -0.076 0.000 1.063 20 V CA 1.803 64.031 62.300 -0.120 0.000 1.055 20 V CB -0.340 31.487 31.823 0.007 0.000 0.657 20 V HN 0.595 nan 8.190 nan 0.000 0.455 21 D N -0.096 120.265 120.400 -0.066 0.000 2.087 21 D HA -0.180 4.466 4.640 0.011 0.000 0.192 21 D C 2.200 178.453 176.300 -0.078 0.000 0.993 21 D CA 1.554 55.523 54.000 -0.051 0.000 0.828 21 D CB -0.276 40.499 40.800 -0.042 0.000 0.968 21 D HN 0.549 nan 8.370 nan 0.000 0.448 22 E N 0.180 120.312 120.200 -0.114 0.000 2.051 22 E HA -0.108 4.248 4.350 0.011 0.000 0.192 22 E C 2.328 178.827 176.600 -0.168 0.000 0.991 22 E CA 0.659 56.974 56.400 -0.142 0.000 0.799 22 E CB 0.053 29.640 29.700 -0.188 0.000 0.748 22 E HN 0.041 nan 8.360 nan 0.000 0.449 23 V N 0.735 120.521 119.914 -0.214 0.000 2.427 23 V HA -0.173 3.954 4.120 0.011 0.000 0.248 23 V C 2.305 178.324 176.094 -0.126 0.000 1.051 23 V CA 1.889 64.061 62.300 -0.213 0.000 1.048 23 V CB -0.877 30.776 31.823 -0.283 0.000 0.666 23 V HN 0.412 nan 8.190 nan 0.000 0.456 24 G N 0.231 108.977 108.800 -0.090 0.000 2.446 24 G HA2 -0.192 3.774 3.960 0.011 0.000 0.217 24 G HA3 -0.192 3.774 3.960 0.011 0.000 0.217 24 G C 1.648 176.519 174.900 -0.049 0.000 1.168 24 G CA 1.012 46.083 45.100 -0.048 0.000 0.771 24 G HN 0.574 nan 8.290 nan 0.000 0.551 25 G N 0.171 108.939 108.800 -0.053 0.000 2.446 25 G HA2 -0.164 3.803 3.960 0.011 0.000 0.217 25 G HA3 -0.164 3.803 3.960 0.011 0.000 0.217 25 G C 1.656 176.526 174.900 -0.051 0.000 1.168 25 G CA 1.106 46.179 45.100 -0.044 0.000 0.771 25 G HN 0.398 nan 8.290 nan 0.000 0.551 26 E N 0.566 120.725 120.200 -0.068 0.000 2.072 26 E HA -0.062 4.294 4.350 0.011 0.000 0.191 26 E C 2.989 179.552 176.600 -0.061 0.000 0.985 26 E CA 0.956 57.317 56.400 -0.065 0.000 0.801 26 E CB -0.256 29.398 29.700 -0.077 0.000 0.750 26 E HN 0.328 nan 8.360 nan 0.000 0.452 27 A N 1.189 123.971 122.820 -0.064 0.000 1.858 27 A HA -0.181 4.146 4.320 0.011 0.000 0.216 27 A C 2.238 179.801 177.584 -0.036 0.000 1.190 27 A CA 1.305 53.309 52.037 -0.053 0.000 0.617 27 A CB -0.727 18.234 19.000 -0.066 0.000 0.827 27 A HN 0.255 nan 8.150 nan 0.000 0.443 28 L N -0.004 121.199 121.223 -0.034 0.000 2.056 28 L HA -0.000 4.346 4.340 0.011 0.000 0.207 28 L C 2.446 179.286 176.870 -0.050 0.000 1.078 28 L CA 2.156 56.978 54.840 -0.030 0.000 0.749 28 L CB -0.894 41.152 42.059 -0.021 0.000 0.901 28 L HN 0.332 nan 8.230 nan 0.000 0.433 29 G N -0.871 107.899 108.800 -0.050 0.000 2.440 29 G HA2 -0.267 3.699 3.960 0.011 0.000 0.218 29 G HA3 -0.267 3.699 3.960 0.011 0.000 0.218 29 G C 1.751 176.613 174.900 -0.062 0.000 1.154 29 G CA 0.783 45.851 45.100 -0.053 0.000 0.767 29 G HN 0.373 nan 8.290 nan 0.000 0.552 30 R N -0.629 119.833 120.500 -0.064 0.000 2.115 30 R HA 0.044 4.390 4.340 0.011 0.000 0.230 30 R C 2.470 178.722 176.300 -0.080 0.000 1.111 30 R CA 0.880 56.930 56.100 -0.084 0.000 0.976 30 R CB -0.451 29.798 30.300 -0.086 0.000 0.870 30 R HN 0.370 nan 8.270 nan 0.000 0.445 31 L N 0.765 121.973 121.223 -0.025 0.000 2.012 31 L HA -0.175 4.172 4.340 0.011 0.000 0.210 31 L C 1.789 178.645 176.870 -0.024 0.000 1.073 31 L CA 1.712 56.575 54.840 0.039 0.000 0.748 31 L CB -0.341 41.756 42.059 0.064 0.000 0.891 31 L HN 0.071 nan 8.230 nan 0.000 0.431 32 L N -1.377 119.818 121.223 -0.046 0.000 2.201 32 L HA -0.094 4.252 4.340 0.011 0.000 0.212 32 L C 2.348 179.160 176.870 -0.095 0.000 1.105 32 L CA 1.103 55.910 54.840 -0.054 0.000 0.775 32 L CB -0.932 41.098 42.059 -0.049 0.000 0.913 32 L HN 0.125 nan 8.230 nan 0.000 0.440 33 V N -1.841 118.003 119.914 -0.118 0.000 2.379 33 V HA -0.128 3.999 4.120 0.011 0.000 0.243 33 V C 2.299 178.259 176.094 -0.224 0.000 1.035 33 V CA 1.027 63.245 62.300 -0.136 0.000 1.035 33 V CB -0.073 31.681 31.823 -0.116 0.000 0.673 33 V HN 0.169 nan 8.190 nan 0.000 0.457 34 V N -1.409 118.300 119.914 -0.341 0.000 2.548 34 V HA -0.093 4.033 4.120 0.011 0.000 0.249 34 V C 0.677 176.239 176.094 -0.886 0.000 1.055 34 V CA 1.266 63.194 62.300 -0.620 0.000 1.065 34 V CB -0.560 30.804 31.823 -0.765 0.000 0.681 34 V HN 0.609 nan 8.190 nan 0.000 0.462 35 Y N 0.242 120.284 120.300 -0.431 0.000 2.748 35 Y HA 0.388 4.944 4.550 0.010 0.000 0.359 35 Y C -1.689 173.698 175.900 -0.856 0.000 1.030 35 Y CA -3.089 54.395 58.100 -1.027 0.000 1.169 35 Y CB 0.476 38.305 38.460 -1.051 0.000 1.127 35 Y HN 0.115 nan 8.280 nan 0.000 0.644 36 P HA -0.190 nan 4.420 nan 0.000 0.219 36 P C 1.201 178.499 177.300 -0.004 0.000 1.146 36 P CA 1.555 64.588 63.100 -0.111 0.000 0.808 36 P CB -0.029 31.672 31.700 0.001 0.000 0.779 37 W N 1.281 122.631 121.300 0.084 0.000 2.387 37 W HA -0.128 4.538 4.660 0.010 0.000 0.272 37 W C 1.670 178.208 176.519 0.033 0.000 1.224 37 W CA 1.615 58.981 57.345 0.035 0.000 1.210 37 W CB -2.582 26.895 29.460 0.028 0.000 1.125 37 W HN -0.035 nan 8.180 nan 0.000 0.572 38 T N -1.501 113.009 114.554 -0.072 0.000 3.007 38 T HA -0.189 4.167 4.350 0.011 0.000 0.270 38 T C 1.512 176.358 174.700 0.244 0.000 1.107 38 T CA 1.499 63.678 62.100 0.133 0.000 1.118 38 T CB -0.576 68.345 68.868 0.088 0.000 0.889 38 T HN 0.491 nan 8.240 nan 0.000 0.506 39 Q N 1.071 120.954 119.800 0.137 0.000 2.364 39 Q HA -0.087 4.259 4.340 0.011 0.000 0.209 39 Q C 2.514 178.533 176.000 0.032 0.000 0.977 39 Q CA 1.054 56.959 55.803 0.172 0.000 0.885 39 Q CB -0.320 28.471 28.738 0.089 0.000 0.941 39 Q HN 0.773 nan 8.270 nan 0.000 0.464 40 R N -0.111 120.289 120.500 -0.166 0.000 2.249 40 R HA -0.129 4.217 4.340 0.011 0.000 0.230 40 R C 0.805 176.755 176.300 -0.582 0.000 1.121 40 R CA 1.277 57.146 56.100 -0.385 0.000 0.997 40 R CB -0.280 29.712 30.300 -0.514 0.000 0.867 40 R HN 0.173 nan 8.270 nan 0.000 0.465 41 F N -0.444 119.307 119.950 -0.331 0.000 2.765 41 F HA 0.266 4.798 4.527 0.008 0.000 0.302 41 F C 0.273 175.417 175.800 -1.093 0.000 1.111 41 F CA -0.152 57.410 58.000 -0.731 0.000 1.359 41 F CB 0.390 38.771 39.000 -1.032 0.000 1.097 41 F HN -0.111 nan 8.300 nan 0.000 0.577 42 F N -0.699 119.136 119.950 -0.191 0.000 2.790 42 F HA 0.287 4.819 4.527 0.010 0.000 0.371 42 F C 1.384 177.060 175.800 -0.206 0.000 1.293 42 F CA -0.711 57.002 58.000 -0.478 0.000 1.205 42 F CB -0.215 38.330 39.000 -0.758 0.000 1.047 42 F HN -0.209 nan 8.300 nan 0.000 0.510 43 E N 0.328 120.522 120.200 -0.009 0.000 2.171 43 E HA -0.185 4.171 4.350 0.011 0.000 0.197 43 E C 2.120 178.791 176.600 0.118 0.000 0.997 43 E CA 1.644 58.071 56.400 0.046 0.000 0.810 43 E CB -0.176 29.528 29.700 0.006 0.000 0.738 43 E HN 0.401 nan 8.360 nan 0.000 0.467 44 S N -0.484 115.316 115.700 0.167 0.000 2.631 44 S HA 0.040 4.517 4.470 0.011 0.000 0.217 44 S C 1.253 176.084 174.600 0.385 0.000 0.958 44 S CA -0.262 58.077 58.200 0.232 0.000 0.920 44 S CB -0.248 63.074 63.200 0.202 0.000 0.776 44 S HN -0.021 nan 8.310 nan 0.000 0.517 45 F N 2.558 122.568 119.950 0.100 0.000 2.710 45 F HA 0.427 4.958 4.527 0.007 0.000 0.298 45 F C 1.853 177.682 175.800 0.048 0.000 1.137 45 F CA -0.249 57.800 58.000 0.082 0.000 1.444 45 F CB -0.320 38.740 39.000 0.101 0.000 1.111 45 F HN 0.529 nan 8.300 nan 0.000 0.580 46 G N -0.092 108.839 108.800 0.219 0.000 2.418 46 G HA2 -0.203 3.764 3.960 0.011 0.000 0.206 46 G HA3 -0.203 3.764 3.960 0.011 0.000 0.206 46 G C -1.093 173.872 174.900 0.108 0.000 1.202 46 G CA -0.539 44.632 45.100 0.118 0.000 1.061 46 G HN 0.067 nan 8.290 nan 0.000 0.563 47 D N 0.993 121.436 120.400 0.073 0.000 2.339 47 D HA 0.520 5.166 4.640 0.011 0.000 0.256 47 D C 1.170 177.504 176.300 0.058 0.000 1.214 47 D CA 0.118 54.151 54.000 0.054 0.000 0.877 47 D CB 0.297 41.117 40.800 0.033 0.000 1.111 47 D HN 0.464 nan 8.370 nan 0.000 0.478 48 L N 2.888 124.145 121.223 0.056 0.000 3.358 48 L HA 0.086 4.432 4.340 0.011 0.000 0.301 48 L C 1.871 178.757 176.870 0.027 0.000 1.276 48 L CA -0.173 54.695 54.840 0.047 0.000 1.028 48 L CB 0.223 42.322 42.059 0.067 0.000 1.421 48 L HN 0.341 nan 8.230 nan 0.000 0.604 49 S N -0.849 114.865 115.700 0.024 0.000 2.368 49 S HA -0.067 4.410 4.470 0.011 0.000 0.224 49 S C 1.122 175.726 174.600 0.006 0.000 1.029 49 S CA 1.137 59.346 58.200 0.016 0.000 0.988 49 S CB -0.429 62.781 63.200 0.016 0.000 0.838 49 S HN 0.492 nan 8.310 nan 0.000 0.462 50 T N -2.619 111.936 114.554 0.002 0.000 2.930 50 T HA 0.616 4.972 4.350 0.011 0.000 0.290 50 T C -2.647 172.044 174.700 -0.014 0.000 1.052 50 T CA -1.992 60.104 62.100 -0.007 0.000 1.017 50 T CB 1.581 70.445 68.868 -0.006 0.000 1.137 50 T HN -0.164 nan 8.240 nan 0.000 0.511 51 P HA -0.051 nan 4.420 nan 0.000 0.216 51 P C 1.053 178.337 177.300 -0.027 0.000 1.150 51 P CA 1.033 64.113 63.100 -0.034 0.000 0.837 51 P CB 0.046 31.721 31.700 -0.043 0.000 0.786 52 D N -0.510 119.878 120.400 -0.021 0.000 2.117 52 D HA -0.116 4.530 4.640 0.011 0.000 0.198 52 D C 1.957 178.249 176.300 -0.013 0.000 0.982 52 D CA 1.430 55.420 54.000 -0.018 0.000 0.828 52 D CB -0.354 40.438 40.800 -0.015 0.000 0.967 52 D HN 0.087 nan 8.370 nan 0.000 0.464 53 A N 1.313 124.129 122.820 -0.008 0.000 1.845 53 A HA -0.150 4.177 4.320 0.011 0.000 0.215 53 A C 2.627 180.213 177.584 0.002 0.000 1.195 53 A CA 1.339 53.376 52.037 -0.000 0.000 0.616 53 A CB -0.956 18.048 19.000 0.007 0.000 0.832 53 A HN 0.106 nan 8.150 nan 0.000 0.443 54 V N 0.222 120.135 119.914 -0.001 0.000 2.255 54 V HA -0.330 3.797 4.120 0.011 0.000 0.247 54 V C 2.709 178.797 176.094 -0.011 0.000 1.051 54 V CA 2.217 64.517 62.300 -0.001 0.000 1.018 54 V CB -0.746 31.068 31.823 -0.014 0.000 0.641 54 V HN 0.528 nan 8.190 nan 0.000 0.445 55 M N 0.383 119.970 119.600 -0.021 0.000 2.229 55 M HA -0.014 4.473 4.480 0.011 0.000 0.264 55 M C 2.047 178.333 176.300 -0.023 0.000 1.063 55 M CA 1.885 57.169 55.300 -0.027 0.000 1.114 55 M CB -1.533 31.048 32.600 -0.032 0.000 1.387 55 M HN 0.452 nan 8.290 nan 0.000 0.420 56 G N 0.088 108.877 108.800 -0.019 0.000 3.189 56 G HA2 -0.052 3.915 3.960 0.011 0.000 0.225 56 G HA3 -0.052 3.915 3.960 0.011 0.000 0.225 56 G C 0.494 175.381 174.900 -0.021 0.000 1.159 56 G CA -0.299 44.789 45.100 -0.020 0.000 0.763 56 G HN 0.375 nan 8.290 nan 0.000 0.549 57 N N 1.522 120.212 118.700 -0.016 0.000 2.452 57 N HA 0.092 4.839 4.740 0.011 0.000 0.266 57 N C -1.237 174.245 175.510 -0.046 0.000 1.209 57 N CA -1.470 51.569 53.050 -0.019 0.000 0.929 57 N CB 2.214 40.707 38.487 0.009 0.000 1.063 57 N HN -0.041 nan 8.380 nan 0.000 0.472 58 P HA -0.044 nan 4.420 nan 0.000 0.221 58 P C 0.615 177.831 177.300 -0.141 0.000 1.150 58 P CA 1.163 64.215 63.100 -0.081 0.000 0.800 58 P CB 0.520 32.178 31.700 -0.069 0.000 0.787 59 K N -0.419 119.838 120.400 -0.239 0.000 2.155 59 K HA -0.013 4.314 4.320 0.011 0.000 0.203 59 K C 2.049 178.387 176.600 -0.437 0.000 1.052 59 K CA 0.663 56.630 56.287 -0.533 0.000 0.948 59 K CB -0.864 31.023 32.500 -1.020 0.000 0.728 59 K HN -0.078 nan 8.250 nan 0.000 0.448 60 V N 1.608 121.437 119.914 -0.141 0.000 2.270 60 V HA -0.279 3.847 4.120 0.011 0.000 0.245 60 V C 1.899 178.014 176.094 0.035 0.000 1.043 60 V CA 1.725 64.064 62.300 0.065 0.000 1.014 60 V CB -0.338 31.519 31.823 0.058 0.000 0.645 60 V HN 0.286 nan 8.190 nan 0.000 0.447 61 K N 0.422 120.813 120.400 -0.015 0.000 2.063 61 K HA -0.185 4.141 4.320 0.011 0.000 0.208 61 K C 2.305 178.903 176.600 -0.003 0.000 1.048 61 K CA 1.603 57.880 56.287 -0.017 0.000 0.928 61 K CB -0.494 31.987 32.500 -0.032 0.000 0.713 61 K HN 0.477 nan 8.250 nan 0.000 0.442 62 A N 1.236 124.048 122.820 -0.014 0.000 1.877 62 A HA -0.235 4.092 4.320 0.011 0.000 0.216 62 A C 2.031 179.666 177.584 0.086 0.000 1.186 62 A CA 1.892 53.936 52.037 0.011 0.000 0.620 62 A CB -0.802 18.179 19.000 -0.031 0.000 0.822 62 A HN 0.354 nan 8.150 nan 0.000 0.443 63 H N -0.332 118.760 119.070 0.036 0.000 2.353 63 H HA -0.015 4.547 4.556 0.011 0.000 0.300 63 H C 2.216 177.618 175.328 0.124 0.000 1.090 63 H CA 1.686 57.826 56.048 0.154 0.000 1.327 63 H CB -0.674 29.298 29.762 0.351 0.000 1.383 63 H HN 0.350 nan 8.280 nan 0.000 0.508 64 G N 0.462 109.284 108.800 0.036 0.000 2.469 64 G HA2 -0.361 3.605 3.960 0.011 0.000 0.219 64 G HA3 -0.361 3.605 3.960 0.011 0.000 0.219 64 G C 1.723 176.604 174.900 -0.032 0.000 1.150 64 G CA 0.982 46.065 45.100 -0.029 0.000 0.763 64 G HN 0.484 nan 8.290 nan 0.000 0.561 65 K N 0.592 120.987 120.400 -0.008 0.000 2.097 65 K HA -0.073 4.253 4.320 0.011 0.000 0.206 65 K C 2.438 179.055 176.600 0.028 0.000 1.049 65 K CA 1.318 57.612 56.287 0.012 0.000 0.933 65 K CB -0.176 32.332 32.500 0.012 0.000 0.717 65 K HN 0.251 nan 8.250 nan 0.000 0.442 66 K N 0.264 120.667 120.400 0.005 0.000 2.025 66 K HA -0.096 4.231 4.320 0.011 0.000 0.207 66 K C 2.093 178.709 176.600 0.026 0.000 1.049 66 K CA 1.482 57.783 56.287 0.023 0.000 0.933 66 K CB -0.128 32.391 32.500 0.032 0.000 0.714 66 K HN -0.030 nan 8.250 nan 0.000 0.438 67 V N 2.064 121.935 119.914 -0.072 0.000 2.255 67 V HA -0.252 3.875 4.120 0.011 0.000 0.247 67 V C 2.279 178.455 176.094 0.136 0.000 1.051 67 V CA 1.608 63.911 62.300 0.005 0.000 1.018 67 V CB -0.365 31.404 31.823 -0.089 0.000 0.641 67 V HN 0.342 nan 8.190 nan 0.000 0.445 68 L N 0.078 121.379 121.223 0.130 0.000 2.141 68 L HA -0.060 4.286 4.340 0.011 0.000 0.209 68 L C 2.516 179.614 176.870 0.380 0.000 1.094 68 L CA 1.694 56.693 54.840 0.266 0.000 0.763 68 L CB -1.100 41.075 42.059 0.193 0.000 0.908 68 L HN 0.513 nan 8.230 nan 0.000 0.437 69 G N -0.609 108.338 108.800 0.244 0.000 2.422 69 G HA2 -0.240 3.727 3.960 0.011 0.000 0.218 69 G HA3 -0.240 3.727 3.960 0.011 0.000 0.218 69 G C 1.706 176.749 174.900 0.239 0.000 1.146 69 G CA 0.771 46.010 45.100 0.231 0.000 0.769 69 G HN 0.484 nan 8.290 nan 0.000 0.547 70 A N 0.245 123.206 122.820 0.234 0.000 1.929 70 A HA 0.160 4.487 4.320 0.011 0.000 0.216 70 A C 2.127 179.911 177.584 0.334 0.000 1.176 70 A CA 1.316 53.495 52.037 0.237 0.000 0.628 70 A CB -0.490 18.653 19.000 0.238 0.000 0.816 70 A HN 0.377 nan 8.150 nan 0.000 0.444 71 F N 1.699 121.782 119.950 0.222 0.000 2.134 71 F HA -0.190 4.343 4.527 0.010 0.000 0.299 71 F C 2.490 178.360 175.800 0.116 0.000 1.097 71 F CA 1.939 60.052 58.000 0.188 0.000 1.264 71 F CB -0.217 38.850 39.000 0.112 0.000 1.001 71 F HN 0.218 nan 8.300 nan 0.000 0.479 72 S N 0.263 116.164 115.700 0.336 0.000 2.383 72 S HA -0.225 4.251 4.470 0.011 0.000 0.229 72 S C 1.502 176.121 174.600 0.031 0.000 1.030 72 S CA 1.481 59.815 58.200 0.224 0.000 1.002 72 S CB -0.562 62.961 63.200 0.537 0.000 0.829 72 S HN 0.458 nan 8.310 nan 0.000 0.467 73 D N 1.446 121.886 120.400 0.068 0.000 2.144 73 D HA -0.040 4.606 4.640 0.011 0.000 0.199 73 D C 2.117 178.421 176.300 0.007 0.000 0.984 73 D CA 1.287 55.306 54.000 0.032 0.000 0.834 73 D CB -0.820 39.967 40.800 -0.021 0.000 0.955 73 D HN 0.499 nan 8.370 nan 0.000 0.465 74 G N 0.045 108.791 108.800 -0.091 0.000 2.534 74 G HA2 -0.143 3.823 3.960 0.011 0.000 0.217 74 G HA3 -0.143 3.823 3.960 0.011 0.000 0.217 74 G C 1.487 176.294 174.900 -0.155 0.000 1.128 74 G CA 0.009 45.059 45.100 -0.084 0.000 0.784 74 G HN 0.152 nan 8.290 nan 0.000 0.542 75 L N 1.110 122.151 121.223 -0.304 0.000 2.201 75 L HA 0.151 4.497 4.340 0.011 0.000 0.212 75 L C 2.999 179.714 176.870 -0.258 0.000 1.105 75 L CA 1.417 56.034 54.840 -0.371 0.000 0.775 75 L CB -0.512 41.219 42.059 -0.548 0.000 0.913 75 L HN 0.266 nan 8.230 nan 0.000 0.440 76 A N -1.954 120.725 122.820 -0.235 0.000 2.119 76 A HA -0.079 4.247 4.320 0.011 0.000 0.216 76 A C 0.583 177.734 177.584 -0.723 0.000 1.152 76 A CA 0.744 52.532 52.037 -0.415 0.000 0.708 76 A CB -0.696 18.072 19.000 -0.386 0.000 0.805 76 A HN 0.591 nan 8.150 nan 0.000 0.460 77 H N -1.472 117.509 119.070 -0.149 0.000 2.674 77 H HA 0.315 4.877 4.556 0.011 0.000 0.235 77 H C 0.584 175.838 175.328 -0.125 0.000 1.330 77 H CA -0.653 55.315 56.048 -0.134 0.000 1.052 77 H CB 0.311 29.977 29.762 -0.158 0.000 1.954 77 H HN 0.142 nan 8.280 nan 0.000 0.566 78 L N 1.609 122.779 121.223 -0.088 0.000 2.261 78 L HA -0.156 4.191 4.340 0.011 0.000 0.216 78 L C 1.751 178.587 176.870 -0.057 0.000 1.114 78 L CA 1.696 56.480 54.840 -0.094 0.000 0.777 78 L CB -0.380 41.594 42.059 -0.142 0.000 0.910 78 L HN 0.628 nan 8.230 nan 0.000 0.440 79 D N -2.728 117.647 120.400 -0.041 0.000 2.348 79 D HA -0.092 4.555 4.640 0.011 0.000 0.211 79 D C 0.545 176.836 176.300 -0.015 0.000 0.998 79 D CA 0.218 54.202 54.000 -0.026 0.000 0.873 79 D CB -0.017 40.767 40.800 -0.027 0.000 0.925 79 D HN 0.234 nan 8.370 nan 0.000 0.524 80 N N 0.294 118.993 118.700 -0.003 0.000 2.687 80 N HA 0.176 4.922 4.740 0.011 0.000 0.275 80 N C 0.741 176.240 175.510 -0.018 0.000 1.789 80 N CA -0.214 52.827 53.050 -0.016 0.000 0.806 80 N CB 0.388 38.864 38.487 -0.018 0.000 1.256 80 N HN -0.007 nan 8.380 nan 0.000 0.500 81 L N 0.344 121.572 121.223 0.008 0.000 2.027 81 L HA -0.052 4.294 4.340 0.011 0.000 0.206 81 L C 2.011 178.952 176.870 0.117 0.000 1.074 81 L CA 1.087 55.987 54.840 0.099 0.000 0.745 81 L CB -0.055 42.063 42.059 0.098 0.000 0.898 81 L HN 0.290 nan 8.230 nan 0.000 0.433 82 K N -0.009 120.391 120.400 -0.001 0.000 2.063 82 K HA -0.147 4.180 4.320 0.011 0.000 0.208 82 K C 2.089 178.684 176.600 -0.008 0.000 1.048 82 K CA 1.448 57.707 56.287 -0.047 0.000 0.928 82 K CB -0.510 31.825 32.500 -0.275 0.000 0.713 82 K HN 0.391 nan 8.250 nan 0.000 0.442 83 G N 0.032 108.802 108.800 -0.049 0.000 2.402 83 G HA2 -0.224 3.742 3.960 0.011 0.000 0.216 83 G HA3 -0.224 3.742 3.960 0.011 0.000 0.216 83 G C 1.451 176.272 174.900 -0.132 0.000 1.162 83 G CA 1.275 46.335 45.100 -0.067 0.000 0.777 83 G HN 0.232 nan 8.290 nan 0.000 0.539 84 T N 0.847 115.272 114.554 -0.213 0.000 2.746 84 T HA -0.063 4.294 4.350 0.011 0.000 0.267 84 T C 1.663 176.045 174.700 -0.531 0.000 1.039 84 T CA 0.925 62.744 62.100 -0.468 0.000 1.142 84 T CB -0.261 68.216 68.868 -0.652 0.000 0.866 84 T HN 0.243 nan 8.240 nan 0.000 0.444 85 F N 0.641 120.536 119.950 -0.091 0.000 2.727 85 F HA 0.521 5.054 4.527 0.009 0.000 0.302 85 F C 2.068 177.860 175.800 -0.013 0.000 1.097 85 F CA -0.657 57.305 58.000 -0.064 0.000 1.330 85 F CB -0.524 38.418 39.000 -0.096 0.000 1.084 85 F HN 0.077 nan 8.300 nan 0.000 0.578 86 A N 0.143 123.029 122.820 0.111 0.000 1.892 86 A HA -0.226 4.100 4.320 0.011 0.000 0.218 86 A C 2.329 179.975 177.584 0.104 0.000 1.188 86 A CA 2.662 54.772 52.037 0.121 0.000 0.631 86 A CB -1.193 17.853 19.000 0.078 0.000 0.822 86 A HN 0.315 nan 8.150 nan 0.000 0.447 87 T N 0.455 115.046 114.554 0.062 0.000 2.674 87 T HA -0.102 4.255 4.350 0.011 0.000 0.265 87 T C 1.818 176.579 174.700 0.102 0.000 1.039 87 T CA 1.538 63.672 62.100 0.056 0.000 1.150 87 T CB -0.429 68.451 68.868 0.019 0.000 0.864 87 T HN 0.361 nan 8.240 nan 0.000 0.427 88 L N 0.964 122.279 121.223 0.152 0.000 2.131 88 L HA -0.094 4.252 4.340 0.011 0.000 0.210 88 L C 2.867 179.930 176.870 0.322 0.000 1.092 88 L CA 0.883 55.880 54.840 0.261 0.000 0.759 88 L CB -0.579 41.663 42.059 0.306 0.000 0.903 88 L HN 0.300 nan 8.230 nan 0.000 0.435 89 S N 0.024 115.859 115.700 0.226 0.000 2.348 89 S HA -0.219 4.257 4.470 0.011 0.000 0.221 89 S C 1.846 176.545 174.600 0.165 0.000 1.033 89 S CA 1.547 59.888 58.200 0.236 0.000 1.010 89 S CB -0.080 63.265 63.200 0.241 0.000 0.891 89 S HN 0.450 nan 8.310 nan 0.000 0.442 90 E N 0.293 120.551 120.200 0.097 0.000 2.077 90 E HA -0.151 4.205 4.350 0.011 0.000 0.193 90 E C 2.107 178.700 176.600 -0.012 0.000 0.989 90 E CA 1.288 57.698 56.400 0.016 0.000 0.800 90 E CB -0.312 29.401 29.700 0.022 0.000 0.746 90 E HN 0.457 nan 8.360 nan 0.000 0.452 91 L N 0.619 121.865 121.223 0.037 0.000 2.012 91 L HA -0.201 4.146 4.340 0.011 0.000 0.210 91 L C 1.940 178.752 176.870 -0.097 0.000 1.073 91 L CA 2.045 56.867 54.840 -0.030 0.000 0.748 91 L CB -0.452 41.600 42.059 -0.011 0.000 0.891 91 L HN 0.077 nan 8.230 nan 0.000 0.431 92 H N -2.094 116.981 119.070 0.009 0.000 2.457 92 H HA -0.128 4.436 4.556 0.014 0.000 0.294 92 H C 2.330 177.610 175.328 -0.080 0.000 1.064 92 H CA 1.610 57.702 56.048 0.072 0.000 1.330 92 H CB -0.383 29.600 29.762 0.367 0.000 1.395 92 H HN 0.571 nan 8.280 nan 0.000 0.541 93 C N 0.225 119.359 119.300 -0.278 0.000 2.576 93 C HA -0.075 4.392 4.460 0.011 0.000 0.281 93 C C 2.242 177.028 174.990 -0.340 0.000 1.292 93 C CA 0.888 59.499 59.018 -0.678 0.000 1.697 93 C CB -0.411 26.617 27.740 -1.188 0.000 2.109 93 C HN 0.537 nan 8.230 nan 0.000 0.497 94 D N 0.507 120.759 120.400 -0.246 0.000 2.123 94 D HA -0.058 4.589 4.640 0.011 0.000 0.200 94 D C 2.220 178.338 176.300 -0.303 0.000 0.976 94 D CA 1.162 55.069 54.000 -0.155 0.000 0.831 94 D CB -0.310 40.477 40.800 -0.021 0.000 0.974 94 D HN 0.531 nan 8.370 nan 0.000 0.469 95 K N 0.117 120.323 120.400 -0.324 0.000 2.244 95 K HA 0.195 4.522 4.320 0.011 0.000 0.200 95 K C 2.258 178.551 176.600 -0.511 0.000 1.052 95 K CA 0.157 56.244 56.287 -0.334 0.000 0.980 95 K CB 0.178 32.577 32.500 -0.168 0.000 0.838 95 K HN 0.191 nan 8.250 nan 0.000 0.481 96 L N 0.191 121.150 121.223 -0.440 0.000 2.416 96 L HA 0.114 4.461 4.340 0.011 0.000 0.216 96 L C -0.153 176.602 176.870 -0.192 0.000 1.098 96 L CA 0.089 54.753 54.840 -0.292 0.000 0.840 96 L CB -0.569 41.343 42.059 -0.245 0.000 0.981 96 L HN 0.283 nan 8.230 nan 0.000 0.462 97 H N -0.809 118.285 119.070 0.041 0.000 2.770 97 H HA -0.103 4.458 4.556 0.009 0.000 0.309 97 H C -0.240 175.195 175.328 0.177 0.000 1.206 97 H CA 0.172 56.281 56.048 0.101 0.000 1.147 97 H CB -2.182 27.639 29.762 0.098 0.000 1.422 97 H HN 0.086 nan 8.280 nan 0.000 0.420 98 V N 1.506 121.494 119.914 0.124 0.000 2.385 98 V HA 0.032 4.158 4.120 0.011 0.000 0.269 98 V C 1.068 177.141 176.094 -0.035 0.000 1.043 98 V CA -0.525 61.674 62.300 -0.169 0.000 0.906 98 V CB 1.667 33.261 31.823 -0.382 0.000 0.995 98 V HN 0.274 nan 8.190 nan 0.000 0.467 99 D N 8.087 128.485 120.400 -0.002 0.000 2.487 99 D HA 0.050 4.697 4.640 0.011 0.000 0.243 99 D C -1.438 174.579 176.300 -0.472 0.000 1.154 99 D CA -1.587 52.351 54.000 -0.102 0.000 0.876 99 D CB 1.728 42.550 40.800 0.036 0.000 1.161 99 D HN 0.248 nan 8.370 nan 0.000 0.478 100 P HA -0.119 nan 4.420 nan 0.000 0.228 100 P C 0.926 177.892 177.300 -0.558 0.000 1.151 100 P CA 0.643 63.220 63.100 -0.870 0.000 0.770 100 P CB 0.278 31.607 31.700 -0.618 0.000 0.786 101 E N 0.872 120.874 120.200 -0.330 0.000 2.204 101 E HA -0.203 4.153 4.350 0.011 0.000 0.195 101 E C 1.504 177.997 176.600 -0.178 0.000 0.990 101 E CA 1.491 57.786 56.400 -0.174 0.000 0.821 101 E CB -1.089 28.562 29.700 -0.081 0.000 0.750 101 E HN 0.254 nan 8.360 nan 0.000 0.477 102 N N -0.967 117.561 118.700 -0.287 0.000 2.223 102 N HA -0.118 4.628 4.740 0.011 0.000 0.185 102 N C 1.053 176.476 175.510 -0.145 0.000 1.016 102 N CA 1.229 54.149 53.050 -0.216 0.000 0.863 102 N CB -0.184 38.145 38.487 -0.263 0.000 0.983 102 N HN 0.159 nan 8.380 nan 0.000 0.429 103 F N 0.921 120.823 119.950 -0.080 0.000 2.186 103 F HA 0.010 4.543 4.527 0.009 0.000 0.299 103 F C 2.252 178.012 175.800 -0.067 0.000 1.090 103 F CA 0.735 58.680 58.000 -0.093 0.000 1.307 103 F CB -0.619 38.298 39.000 -0.139 0.000 1.019 103 F HN -0.094 nan 8.300 nan 0.000 0.489 104 R N 0.239 120.791 120.500 0.086 0.000 2.066 104 R HA -0.075 4.272 4.340 0.011 0.000 0.232 104 R C 2.291 178.587 176.300 -0.006 0.000 1.131 104 R CA 1.109 57.229 56.100 0.033 0.000 0.955 104 R CB -0.722 29.578 30.300 -0.001 0.000 0.851 104 R HN 0.251 nan 8.270 nan 0.000 0.432 105 L N 0.185 121.367 121.223 -0.070 0.000 2.046 105 L HA -0.196 4.151 4.340 0.011 0.000 0.208 105 L C 2.304 179.158 176.870 -0.027 0.000 1.077 105 L CA 0.828 55.575 54.840 -0.155 0.000 0.747 105 L CB -0.506 41.353 42.059 -0.334 0.000 0.896 105 L HN 0.215 nan 8.230 nan 0.000 0.432 106 L N 0.333 121.568 121.223 0.020 0.000 2.046 106 L HA -0.094 4.252 4.340 0.011 0.000 0.208 106 L C 2.379 179.260 176.870 0.019 0.000 1.077 106 L CA 2.131 56.996 54.840 0.042 0.000 0.747 106 L CB -1.096 41.006 42.059 0.071 0.000 0.896 106 L HN 0.147 nan 8.230 nan 0.000 0.432 107 G N -0.656 108.164 108.800 0.034 0.000 2.476 107 G HA2 -0.355 3.611 3.960 0.011 0.000 0.218 107 G HA3 -0.355 3.611 3.960 0.011 0.000 0.218 107 G C 1.458 176.395 174.900 0.063 0.000 1.164 107 G CA 1.009 46.137 45.100 0.046 0.000 0.768 107 G HN 0.463 nan 8.290 nan 0.000 0.560 108 N N 0.200 118.940 118.700 0.066 0.000 2.142 108 N HA -0.081 4.665 4.740 0.011 0.000 0.186 108 N C 2.362 177.926 175.510 0.089 0.000 1.023 108 N CA 1.101 54.204 53.050 0.089 0.000 0.852 108 N CB -0.616 37.923 38.487 0.087 0.000 0.998 108 N HN 0.192 nan 8.380 nan 0.000 0.424 109 V N 1.382 121.349 119.914 0.088 0.000 2.343 109 V HA -0.171 3.955 4.120 0.011 0.000 0.247 109 V C 2.353 178.452 176.094 0.008 0.000 1.051 109 V CA 0.997 63.336 62.300 0.065 0.000 1.036 109 V CB -0.552 31.319 31.823 0.081 0.000 0.654 109 V HN 0.206 nan 8.190 nan 0.000 0.451 110 L N 0.046 121.263 121.223 -0.011 0.000 2.042 110 L HA -0.142 4.205 4.340 0.011 0.000 0.210 110 L C 2.365 179.206 176.870 -0.048 0.000 1.076 110 L CA 1.885 56.694 54.840 -0.052 0.000 0.749 110 L CB -0.570 41.422 42.059 -0.112 0.000 0.893 110 L HN 0.128 nan 8.230 nan 0.000 0.432 111 V N -1.143 118.784 119.914 0.022 0.000 2.287 111 V HA -0.381 3.746 4.120 0.011 0.000 0.248 111 V C 2.663 178.723 176.094 -0.057 0.000 1.053 111 V CA 1.968 64.303 62.300 0.058 0.000 1.027 111 V CB -0.852 31.105 31.823 0.223 0.000 0.646 111 V HN 0.661 nan 8.190 nan 0.000 0.447 112 C N -0.703 118.596 119.300 -0.003 0.000 2.413 112 C HA -0.136 4.330 4.460 0.011 0.000 0.276 112 C C 2.757 177.704 174.990 -0.072 0.000 1.248 112 C CA 1.084 60.090 59.018 -0.019 0.000 1.742 112 C CB -0.893 26.843 27.740 -0.007 0.000 2.017 112 C HN 0.455 nan 8.230 nan 0.000 0.481 113 V N 0.714 120.576 119.914 -0.087 0.000 2.358 113 V HA -0.186 3.941 4.120 0.011 0.000 0.246 113 V C 2.287 178.301 176.094 -0.133 0.000 1.047 113 V CA 1.758 64.013 62.300 -0.074 0.000 1.035 113 V CB -0.542 31.233 31.823 -0.080 0.000 0.658 113 V HN 0.553 nan 8.190 nan 0.000 0.452 114 L N 0.076 121.133 121.223 -0.277 0.000 2.046 114 L HA -0.134 4.213 4.340 0.011 0.000 0.208 114 L C 2.731 179.275 176.870 -0.543 0.000 1.077 114 L CA 1.537 56.148 54.840 -0.381 0.000 0.747 114 L CB -0.829 40.820 42.059 -0.683 0.000 0.896 114 L HN 0.351 nan 8.230 nan 0.000 0.432 115 A N -1.034 121.353 122.820 -0.722 0.000 1.902 115 A HA -0.273 4.054 4.320 0.011 0.000 0.217 115 A C 2.259 179.819 177.584 -0.040 0.000 1.181 115 A CA 1.640 53.491 52.037 -0.309 0.000 0.623 115 A CB -0.952 18.054 19.000 0.011 0.000 0.818 115 A HN 0.514 nan 8.150 nan 0.000 0.443 116 H N -2.107 116.880 119.070 -0.139 0.000 2.353 116 H HA -0.215 4.348 4.556 0.011 0.000 0.300 116 H C 2.200 177.441 175.328 -0.145 0.000 1.090 116 H CA 2.072 58.058 56.048 -0.103 0.000 1.327 116 H CB -0.055 29.652 29.762 -0.091 0.000 1.383 116 H HN 0.704 nan 8.280 nan 0.000 0.508 117 H N -0.442 118.421 119.070 -0.346 0.000 2.299 117 H HA -0.103 4.460 4.556 0.011 0.000 0.302 117 H C 1.620 176.543 175.328 -0.676 0.000 1.078 117 H CA 2.158 57.841 56.048 -0.607 0.000 1.323 117 H CB -0.262 29.044 29.762 -0.759 0.000 1.381 117 H HN 0.226 nan 8.280 nan 0.000 0.498 118 F N -0.026 119.811 119.950 -0.189 0.000 2.743 118 F HA 0.195 4.728 4.527 0.010 0.000 0.297 118 F C 2.067 177.828 175.800 -0.064 0.000 1.131 118 F CA 0.664 58.588 58.000 -0.127 0.000 1.426 118 F CB -0.356 38.643 39.000 -0.002 0.000 1.116 118 F HN 0.464 nan 8.300 nan 0.000 0.583 119 G N 0.933 109.769 108.800 0.061 0.000 2.651 119 G HA2 -0.510 3.457 3.960 0.011 0.000 0.315 119 G HA3 -0.510 3.457 3.960 0.011 0.000 0.315 119 G C 1.306 176.300 174.900 0.156 0.000 1.258 119 G CA 0.822 45.965 45.100 0.072 0.000 1.002 119 G HN 0.316 nan 8.290 nan 0.000 0.551 120 K N 0.786 121.250 120.400 0.106 0.000 2.160 120 K HA -0.132 4.194 4.320 0.011 0.000 0.206 120 K C 2.423 179.097 176.600 0.123 0.000 1.047 120 K CA 2.237 58.584 56.287 0.100 0.000 0.930 120 K CB -0.245 32.291 32.500 0.060 0.000 0.720 120 K HN 0.659 nan 8.250 nan 0.000 0.450 121 E N -0.622 119.671 120.200 0.155 0.000 2.268 121 E HA -0.167 4.190 4.350 0.011 0.000 0.195 121 E C 0.124 176.838 176.600 0.190 0.000 0.995 121 E CA 0.304 56.792 56.400 0.147 0.000 0.836 121 E CB -0.040 29.749 29.700 0.149 0.000 0.763 121 E HN 0.215 nan 8.360 nan 0.000 0.491 122 F N 3.183 123.183 119.950 0.083 0.000 2.626 122 F HA 0.037 4.570 4.527 0.011 0.000 0.353 122 F C 0.620 176.459 175.800 0.066 0.000 1.230 122 F CA -0.444 57.600 58.000 0.074 0.000 1.298 122 F CB -0.385 38.681 39.000 0.110 0.000 1.670 122 F HN -0.224 nan 8.300 nan 0.000 0.633 123 T N 1.600 116.112 114.554 -0.070 0.000 2.813 123 T HA 0.205 4.562 4.350 0.011 0.000 0.297 123 T C -1.539 173.054 174.700 -0.178 0.000 1.036 123 T CA -1.415 60.638 62.100 -0.078 0.000 1.044 123 T CB 1.130 69.973 68.868 -0.042 0.000 0.993 123 T HN 0.171 nan 8.240 nan 0.000 0.535 124 P HA -0.061 nan 4.420 nan 0.000 0.216 124 P C -1.440 175.793 177.300 -0.113 0.000 1.157 124 P CA 1.457 64.504 63.100 -0.089 0.000 0.880 124 P CB -1.115 30.565 31.700 -0.033 0.000 0.791 125 P HA -0.085 nan 4.420 nan 0.000 0.218 125 P C 1.563 178.801 177.300 -0.104 0.000 1.149 125 P CA 1.002 64.055 63.100 -0.078 0.000 0.817 125 P CB -0.434 31.234 31.700 -0.054 0.000 0.785 126 V N 0.201 120.018 119.914 -0.161 0.000 2.307 126 V HA -0.256 3.870 4.120 0.011 0.000 0.245 126 V C 2.796 178.740 176.094 -0.249 0.000 1.045 126 V CA 1.927 64.129 62.300 -0.163 0.000 1.024 126 V CB -1.274 30.443 31.823 -0.177 0.000 0.651 126 V HN 0.183 nan 8.190 nan 0.000 0.449 127 Q N 0.336 119.785 119.800 -0.585 0.000 2.061 127 Q HA -0.256 4.091 4.340 0.011 0.000 0.204 127 Q C 2.249 178.223 176.000 -0.044 0.000 0.984 127 Q CA 2.333 57.859 55.803 -0.462 0.000 0.846 127 Q CB -0.353 28.162 28.738 -0.372 0.000 0.902 127 Q HN 0.594 nan 8.270 nan 0.000 0.421 128 A N 0.862 123.647 122.820 -0.058 0.000 1.917 128 A HA -0.184 4.142 4.320 0.011 0.000 0.219 128 A C 2.303 179.890 177.584 0.006 0.000 1.182 128 A CA 1.992 54.025 52.037 -0.006 0.000 0.633 128 A CB -1.060 17.926 19.000 -0.024 0.000 0.819 128 A HN 0.618 nan 8.150 nan 0.000 0.448 129 A N -1.728 121.081 122.820 -0.018 0.000 1.898 129 A HA -0.054 4.273 4.320 0.011 0.000 0.216 129 A C 2.090 179.630 177.584 -0.073 0.000 1.181 129 A CA 1.499 53.493 52.037 -0.073 0.000 0.620 129 A CB -0.785 18.146 19.000 -0.115 0.000 0.819 129 A HN 0.566 nan 8.150 nan 0.000 0.442 130 Y N 0.329 120.654 120.300 0.041 0.000 2.274 130 Y HA -0.200 4.356 4.550 0.010 0.000 0.290 130 Y C 2.818 178.796 175.900 0.129 0.000 1.145 130 Y CA 1.749 59.933 58.100 0.140 0.000 1.203 130 Y CB -0.027 38.610 38.460 0.295 0.000 0.984 130 Y HN 0.330 nan 8.280 nan 0.000 0.533 131 Q N 0.346 120.282 119.800 0.226 0.000 2.167 131 Q HA -0.170 4.176 4.340 0.011 0.000 0.202 131 Q C 1.960 178.019 176.000 0.097 0.000 0.970 131 Q CA 1.252 57.151 55.803 0.160 0.000 0.855 131 Q CB -0.212 28.597 28.738 0.119 0.000 0.911 131 Q HN 0.529 nan 8.270 nan 0.000 0.438 132 K N 0.029 120.459 120.400 0.049 0.000 2.103 132 K HA -0.044 4.282 4.320 0.011 0.000 0.204 132 K C 2.212 178.812 176.600 -0.000 0.000 1.052 132 K CA 0.861 57.155 56.287 0.012 0.000 0.945 132 K CB 0.026 32.512 32.500 -0.024 0.000 0.722 132 K HN -0.007 nan 8.250 nan 0.000 0.443 133 V N 1.661 121.566 119.914 -0.015 0.000 2.270 133 V HA -0.227 3.900 4.120 0.011 0.000 0.245 133 V C 2.479 178.607 176.094 0.056 0.000 1.043 133 V CA 1.925 64.199 62.300 -0.043 0.000 1.014 133 V CB -0.511 31.227 31.823 -0.141 0.000 0.645 133 V HN 0.227 nan 8.190 nan 0.000 0.447 134 V N -0.385 119.637 119.914 0.181 0.000 2.407 134 V HA -0.180 3.947 4.120 0.011 0.000 0.248 134 V C 2.457 178.615 176.094 0.107 0.000 1.055 134 V CA 2.054 64.489 62.300 0.226 0.000 1.049 134 V CB -1.424 30.540 31.823 0.235 0.000 0.662 134 V HN 0.391 nan 8.190 nan 0.000 0.455 135 A N 1.259 124.123 122.820 0.073 0.000 1.933 135 A HA 0.058 4.384 4.320 0.011 0.000 0.218 135 A C 2.401 179.991 177.584 0.009 0.000 1.175 135 A CA 1.994 54.056 52.037 0.042 0.000 0.628 135 A CB -1.506 17.518 19.000 0.040 0.000 0.814 135 A HN 0.740 nan 8.150 nan 0.000 0.444 136 G N -0.516 108.279 108.800 -0.009 0.000 2.421 136 G HA2 -0.105 3.861 3.960 0.011 0.000 0.216 136 G HA3 -0.105 3.861 3.960 0.011 0.000 0.216 136 G C 1.521 176.368 174.900 -0.088 0.000 1.171 136 G CA 1.255 46.331 45.100 -0.040 0.000 0.775 136 G HN 0.309 nan 8.290 nan 0.000 0.543 137 V N 1.664 121.501 119.914 -0.129 0.000 2.295 137 V HA -0.137 3.990 4.120 0.011 0.000 0.246 137 V C 3.356 179.256 176.094 -0.323 0.000 1.049 137 V CA 2.085 64.197 62.300 -0.314 0.000 1.024 137 V CB -0.981 30.670 31.823 -0.286 0.000 0.648 137 V HN 0.475 nan 8.190 nan 0.000 0.447 138 A N -0.099 122.639 122.820 -0.136 0.000 1.908 138 A HA -0.271 4.055 4.320 0.011 0.000 0.218 138 A C 2.153 179.712 177.584 -0.042 0.000 1.181 138 A CA 2.180 54.182 52.037 -0.058 0.000 0.627 138 A CB -0.775 18.271 19.000 0.077 0.000 0.818 138 A HN 0.626 nan 8.150 nan 0.000 0.445 139 N N -0.091 118.590 118.700 -0.032 0.000 2.142 139 N HA -0.123 4.624 4.740 0.011 0.000 0.186 139 N C 2.026 177.544 175.510 0.013 0.000 1.023 139 N CA 1.236 54.291 53.050 0.009 0.000 0.852 139 N CB -0.215 38.279 38.487 0.011 0.000 0.998 139 N HN 0.469 nan 8.380 nan 0.000 0.424 140 A N 1.379 124.162 122.820 -0.061 0.000 1.902 140 A HA -0.083 4.243 4.320 0.011 0.000 0.217 140 A C 2.243 179.823 177.584 -0.006 0.000 1.181 140 A CA 0.974 52.997 52.037 -0.024 0.000 0.623 140 A CB -0.657 18.342 19.000 -0.002 0.000 0.818 140 A HN 0.213 nan 8.150 nan 0.000 0.443 141 L N -1.184 119.906 121.223 -0.222 0.000 2.217 141 L HA -0.076 4.271 4.340 0.011 0.000 0.211 141 L C 2.710 179.630 176.870 0.085 0.000 1.107 141 L CA 0.797 55.464 54.840 -0.289 0.000 0.783 141 L CB -0.187 41.231 42.059 -1.068 0.000 0.919 141 L HN 0.432 nan 8.230 nan 0.000 0.442 142 A N -2.079 120.825 122.820 0.139 0.000 2.238 142 A HA -0.121 4.206 4.320 0.011 0.000 0.210 142 A C 2.047 179.812 177.584 0.301 0.000 1.179 142 A CA 0.141 52.260 52.037 0.137 0.000 0.827 142 A CB -0.700 18.298 19.000 -0.003 0.000 0.856 142 A HN 0.414 nan 8.150 nan 0.000 0.488 143 H N 0.914 120.099 119.070 0.191 0.000 2.353 143 H HA -0.103 4.459 4.556 0.010 0.000 0.298 143 H C 0.533 175.983 175.328 0.205 0.000 1.103 143 H CA 1.654 57.799 56.048 0.161 0.000 1.293 143 H CB 0.258 30.083 29.762 0.104 0.000 1.372 143 H HN 0.233 nan 8.280 nan 0.000 0.501 144 K N 0.588 121.088 120.400 0.166 0.000 2.469 144 K HA 0.022 4.349 4.320 0.011 0.000 0.201 144 K C -0.482 176.226 176.600 0.180 0.000 1.028 144 K CA -0.226 56.109 56.287 0.080 0.000 1.170 144 K CB -0.512 32.043 32.500 0.091 0.000 0.874 144 K HN 0.224 nan 8.250 nan 0.000 0.507 145 Y N 1.943 122.305 120.300 0.102 0.000 2.411 145 Y HA 0.044 4.601 4.550 0.012 0.000 0.333 145 Y C 1.160 177.149 175.900 0.149 0.000 1.186 145 Y CA 0.132 58.306 58.100 0.123 0.000 1.381 145 Y CB 0.409 38.914 38.460 0.075 0.000 1.273 145 Y HN 0.331 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.119 119.070 0.082 0.000 2.539 146 H HA 0.000 4.562 4.556 0.010 0.000 0.296 146 H CA 0.000 56.079 56.048 0.051 0.000 1.023 146 H CB 0.000 29.766 29.762 0.007 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496