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 2nyx_1_A DATA FIRST_RESID 7 DATA SEQUENCE PATAEESVDV ITDALLTASR LLVAISAHSI AQVDENITIP QFRTLVILSN DATA SEQUENCE HGPINLATLA TLLGVQPSAT GRXVDRLVGA ELIDRLPHPT SRRELLAALT DATA SEQUENCE KRGRDVVRQV TEHRRTEIAR IVEQXAPAER HGLVRALTAF TEAGGE 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.303 177.300 0.005 0.000 1.155 7 P CA 0.000 63.103 63.100 0.004 0.000 0.800 7 P CB 0.000 31.702 31.700 0.003 0.000 0.726 8 A N 0.334 123.158 122.820 0.006 0.000 1.878 8 A HA 0.306 4.626 4.320 -0.000 0.000 0.201 8 A C 1.337 178.926 177.584 0.009 0.000 1.684 8 A CA 1.542 53.583 52.037 0.007 0.000 1.113 8 A CB 0.013 19.016 19.000 0.006 0.000 1.131 8 A HN 0.490 nan 8.150 nan 0.000 0.472 9 T N 0.160 114.720 114.554 0.009 0.000 2.896 9 T HA 0.584 4.934 4.350 -0.000 0.000 0.238 9 T C 0.896 175.600 174.700 0.007 0.000 1.045 9 T CA 1.308 63.413 62.100 0.008 0.000 1.248 9 T CB -0.031 68.842 68.868 0.009 0.000 0.955 9 T HN 1.437 nan 8.240 nan 0.000 0.416 10 A N -0.072 122.753 122.820 0.007 0.000 2.396 10 A HA 0.449 4.769 4.320 -0.000 0.000 0.291 10 A C -1.472 176.116 177.584 0.008 0.000 1.021 10 A CA -0.770 51.272 52.037 0.009 0.000 0.563 10 A CB -0.194 18.812 19.000 0.010 0.000 1.507 10 A HN 0.251 nan 8.150 nan 0.000 0.646 11 E N 0.285 120.491 120.200 0.009 0.000 2.392 11 E HA 0.357 4.707 4.350 -0.000 0.000 0.256 11 E C -0.600 176.007 176.600 0.011 0.000 1.145 11 E CA -0.054 56.352 56.400 0.011 0.000 0.929 11 E CB 0.443 30.149 29.700 0.011 0.000 0.998 11 E HN 0.456 nan 8.360 nan 0.000 0.442 12 E N 0.751 120.959 120.200 0.014 0.000 2.156 12 E HA 0.143 4.493 4.350 -0.000 0.000 0.279 12 E C -0.711 175.898 176.600 0.016 0.000 0.965 12 E CA -0.528 55.880 56.400 0.014 0.000 0.789 12 E CB 1.447 31.156 29.700 0.015 0.000 1.098 12 E HN 0.399 nan 8.360 nan 0.000 0.397 13 S N 1.372 117.081 115.700 0.014 0.000 2.585 13 S HA 0.038 4.508 4.470 -0.000 0.000 0.273 13 S C 1.421 176.033 174.600 0.019 0.000 1.339 13 S CA -0.850 57.359 58.200 0.015 0.000 1.028 13 S CB 1.222 64.429 63.200 0.012 0.000 0.906 13 S HN 0.334 nan 8.310 nan 0.000 0.528 14 V N 1.672 121.600 119.914 0.023 0.000 2.277 14 V HA -0.251 3.869 4.120 -0.000 0.000 0.253 14 V C 2.382 178.492 176.094 0.026 0.000 1.067 14 V CA 2.512 64.830 62.300 0.030 0.000 1.047 14 V CB -1.097 30.744 31.823 0.029 0.000 0.649 14 V HN 0.888 nan 8.190 nan 0.000 0.447 15 D N 0.141 120.552 120.400 0.019 0.000 2.092 15 D HA -0.148 4.492 4.640 -0.000 0.000 0.193 15 D C 2.175 178.480 176.300 0.010 0.000 0.994 15 D CA 1.987 55.996 54.000 0.014 0.000 0.828 15 D CB -0.462 40.345 40.800 0.011 0.000 0.963 15 D HN 0.507 nan 8.370 nan 0.000 0.450 16 V N -0.725 119.194 119.914 0.008 0.000 2.515 16 V HA -0.146 3.974 4.120 -0.000 0.000 0.250 16 V C 2.367 178.462 176.094 0.001 0.000 1.058 16 V CA 1.037 63.340 62.300 0.004 0.000 1.064 16 V CB -0.788 31.037 31.823 0.004 0.000 0.675 16 V HN 0.117 nan 8.190 nan 0.000 0.461 17 I N 1.046 121.621 120.570 0.009 0.000 2.202 17 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 17 I C 2.767 178.882 176.117 -0.005 0.000 1.091 17 I CA 2.012 63.317 61.300 0.009 0.000 1.368 17 I CB -0.767 37.251 38.000 0.031 0.000 1.058 17 I HN 0.285 nan 8.210 nan 0.000 0.410 18 T N 0.179 114.738 114.554 0.009 0.000 2.708 18 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 18 T C 1.531 176.218 174.700 -0.023 0.000 1.037 18 T CA 1.611 63.712 62.100 0.002 0.000 1.146 18 T CB -0.336 68.547 68.868 0.025 0.000 0.865 18 T HN 0.297 nan 8.240 nan 0.000 0.435 19 D N 1.413 121.805 120.400 -0.014 0.000 2.123 19 D HA -0.057 4.583 4.640 -0.000 0.000 0.196 19 D C 2.341 178.622 176.300 -0.032 0.000 0.992 19 D CA 1.333 55.321 54.000 -0.019 0.000 0.833 19 D CB -0.473 40.321 40.800 -0.011 0.000 0.954 19 D HN 0.422 nan 8.370 nan 0.000 0.455 20 A N 0.480 123.279 122.820 -0.035 0.000 1.930 20 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 20 A C 2.397 179.937 177.584 -0.075 0.000 1.175 20 A CA 0.769 52.779 52.037 -0.044 0.000 0.627 20 A CB -0.703 18.276 19.000 -0.035 0.000 0.815 20 A HN 0.191 nan 8.150 nan 0.000 0.443 21 L N -1.070 120.089 121.223 -0.108 0.000 2.093 21 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 21 L C 2.484 179.257 176.870 -0.160 0.000 1.085 21 L CA 0.798 55.523 54.840 -0.193 0.000 0.755 21 L CB -0.381 41.491 42.059 -0.312 0.000 0.904 21 L HN 0.444 nan 8.230 nan 0.000 0.435 22 L N -0.567 120.595 121.223 -0.100 0.000 2.017 22 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 22 L C 2.458 179.295 176.870 -0.056 0.000 1.073 22 L CA 2.171 56.971 54.840 -0.067 0.000 0.745 22 L CB -0.809 41.228 42.059 -0.038 0.000 0.894 22 L HN 0.170 nan 8.230 nan 0.000 0.432 23 T N -0.142 114.382 114.554 -0.049 0.000 2.746 23 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 23 T C 1.920 176.592 174.700 -0.046 0.000 1.039 23 T CA 1.265 63.341 62.100 -0.040 0.000 1.142 23 T CB -0.613 68.236 68.868 -0.032 0.000 0.866 23 T HN 0.506 nan 8.240 nan 0.000 0.444 24 A N 2.056 124.838 122.820 -0.063 0.000 1.940 24 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 24 A C 2.597 180.142 177.584 -0.065 0.000 1.176 24 A CA 2.267 54.264 52.037 -0.067 0.000 0.631 24 A CB -0.963 17.982 19.000 -0.092 0.000 0.814 24 A HN 0.624 nan 8.150 nan 0.000 0.446 25 S N -0.336 115.317 115.700 -0.078 0.000 2.402 25 S HA -0.165 4.305 4.470 -0.000 0.000 0.229 25 S C 2.000 176.582 174.600 -0.030 0.000 1.021 25 S CA 1.130 59.294 58.200 -0.059 0.000 0.974 25 S CB -0.460 62.700 63.200 -0.066 0.000 0.800 25 S HN 0.618 nan 8.310 nan 0.000 0.484 26 R N 0.137 120.620 120.500 -0.029 0.000 2.092 26 R HA 0.083 4.423 4.340 -0.000 0.000 0.231 26 R C 2.302 178.593 176.300 -0.016 0.000 1.119 26 R CA 1.268 57.357 56.100 -0.018 0.000 0.970 26 R CB -0.600 29.689 30.300 -0.019 0.000 0.864 26 R HN 0.410 nan 8.270 nan 0.000 0.440 27 L N 0.941 122.152 121.223 -0.020 0.000 2.156 27 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 27 L C 1.821 178.686 176.870 -0.008 0.000 1.095 27 L CA 1.501 56.331 54.840 -0.016 0.000 0.770 27 L CB -0.185 41.862 42.059 -0.020 0.000 0.914 27 L HN 0.094 nan 8.230 nan 0.000 0.439 28 L N -2.148 119.070 121.223 -0.008 0.000 2.109 28 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 28 L C 2.385 179.263 176.870 0.012 0.000 1.086 28 L CA 0.532 55.375 54.840 0.005 0.000 0.760 28 L CB -0.570 41.491 42.059 0.003 0.000 0.910 28 L HN 0.037 nan 8.230 nan 0.000 0.437 29 V N 0.234 120.152 119.914 0.006 0.000 2.343 29 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 29 V C 2.799 178.896 176.094 0.005 0.000 1.051 29 V CA 1.835 64.139 62.300 0.006 0.000 1.036 29 V CB -0.887 30.937 31.823 0.002 0.000 0.654 29 V HN 0.485 nan 8.190 nan 0.000 0.451 30 A N -0.070 122.753 122.820 0.005 0.000 1.917 30 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 30 A C 2.169 179.773 177.584 0.034 0.000 1.182 30 A CA 2.220 54.262 52.037 0.009 0.000 0.633 30 A CB -0.585 18.413 19.000 -0.003 0.000 0.819 30 A HN 0.531 nan 8.150 nan 0.000 0.448 31 I N -0.355 120.236 120.570 0.036 0.000 2.252 31 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 31 I C 2.682 178.850 176.117 0.085 0.000 1.102 31 I CA 1.472 62.816 61.300 0.074 0.000 1.385 31 I CB -0.261 37.773 38.000 0.055 0.000 1.064 31 I HN 0.233 nan 8.210 nan 0.000 0.414 32 S N 0.777 116.496 115.700 0.032 0.000 2.368 32 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 32 S C 2.279 176.835 174.600 -0.073 0.000 1.029 32 S CA 1.234 59.422 58.200 -0.020 0.000 0.988 32 S CB -0.415 62.776 63.200 -0.016 0.000 0.838 32 S HN 0.528 nan 8.310 nan 0.000 0.462 33 A N 1.733 124.532 122.820 -0.036 0.000 1.883 33 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 33 A C 1.885 179.435 177.584 -0.057 0.000 1.186 33 A CA 2.290 54.295 52.037 -0.053 0.000 0.624 33 A CB -1.248 17.740 19.000 -0.020 0.000 0.822 33 A HN 0.668 nan 8.150 nan 0.000 0.444 34 H N 0.259 119.276 119.070 -0.088 0.000 2.319 34 H HA -0.120 4.436 4.556 -0.000 0.000 0.297 34 H C 2.140 177.365 175.328 -0.171 0.000 1.097 34 H CA 2.391 58.380 56.048 -0.099 0.000 1.285 34 H CB -0.301 29.429 29.762 -0.053 0.000 1.368 34 H HN 0.373 nan 8.280 nan 0.000 0.495 35 S N -0.292 115.179 115.700 -0.382 0.000 2.357 35 S HA -0.044 4.426 4.470 -0.000 0.000 0.221 35 S C 2.347 176.677 174.600 -0.450 0.000 1.031 35 S CA 1.194 59.112 58.200 -0.470 0.000 0.982 35 S CB -0.183 62.930 63.200 -0.145 0.000 0.853 35 S HN 0.406 nan 8.310 nan 0.000 0.458 36 I N 1.892 122.239 120.570 -0.371 0.000 2.179 36 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 36 I C 2.713 178.645 176.117 -0.307 0.000 1.088 36 I CA 1.190 62.246 61.300 -0.407 0.000 1.357 36 I CB -0.499 37.228 38.000 -0.455 0.000 1.051 36 I HN 0.253 nan 8.210 nan 0.000 0.409 37 A N -0.071 122.592 122.820 -0.261 0.000 1.933 37 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 37 A C 2.247 179.700 177.584 -0.217 0.000 1.175 37 A CA 1.782 53.703 52.037 -0.195 0.000 0.628 37 A CB -0.622 18.293 19.000 -0.142 0.000 0.814 37 A HN 0.408 nan 8.150 nan 0.000 0.444 38 Q N -0.617 118.977 119.800 -0.343 0.000 2.170 38 Q HA -0.096 4.244 4.340 -0.000 0.000 0.203 38 Q C 1.827 177.670 176.000 -0.261 0.000 0.976 38 Q CA 1.981 57.561 55.803 -0.372 0.000 0.858 38 Q CB -0.181 28.095 28.738 -0.771 0.000 0.907 38 Q HN 0.439 nan 8.270 nan 0.000 0.433 39 V N -0.830 118.932 119.914 -0.254 0.000 2.672 39 V HA 0.069 4.189 4.120 -0.000 0.000 0.242 39 V C 0.205 176.248 176.094 -0.085 0.000 1.059 39 V CA 0.971 63.195 62.300 -0.126 0.000 1.081 39 V CB 0.344 32.113 31.823 -0.091 0.000 0.752 39 V HN 0.244 nan 8.190 nan 0.000 0.472 40 D N -0.313 120.021 120.400 -0.110 0.000 2.470 40 D HA 0.126 4.766 4.640 -0.000 0.000 0.233 40 D C 0.777 177.026 176.300 -0.086 0.000 1.372 40 D CA -0.153 53.804 54.000 -0.071 0.000 0.994 40 D CB 1.572 42.350 40.800 -0.037 0.000 1.377 40 D HN 0.522 nan 8.370 nan 0.000 0.586 41 E N 1.830 121.989 120.200 -0.069 0.000 2.418 41 E HA -0.068 4.282 4.350 -0.000 0.000 0.197 41 E C 0.159 176.730 176.600 -0.049 0.000 1.026 41 E CA 0.775 57.136 56.400 -0.066 0.000 0.862 41 E CB 0.101 29.770 29.700 -0.052 0.000 0.799 41 E HN 0.326 nan 8.360 nan 0.000 0.518 42 N N 0.450 119.128 118.700 -0.036 0.000 2.414 42 N HA 0.175 4.915 4.740 -0.000 0.000 0.177 42 N C 0.442 175.945 175.510 -0.012 0.000 1.062 42 N CA -0.333 52.705 53.050 -0.020 0.000 0.890 42 N CB 0.558 39.038 38.487 -0.010 0.000 1.070 42 N HN 0.076 nan 8.380 nan 0.000 0.454 43 I N 2.611 123.174 120.570 -0.012 0.000 2.845 43 I HA -0.106 4.064 4.170 -0.000 0.000 0.296 43 I C 0.749 176.876 176.117 0.016 0.000 1.216 43 I CA 0.317 61.627 61.300 0.017 0.000 1.438 43 I CB 0.544 38.570 38.000 0.043 0.000 1.342 43 I HN 0.240 nan 8.210 nan 0.000 0.577 44 T N 4.181 118.761 114.554 0.044 0.000 2.849 44 T HA 0.339 4.689 4.350 -0.000 0.000 0.276 44 T C 1.325 176.073 174.700 0.080 0.000 0.971 44 T CA -0.576 61.550 62.100 0.043 0.000 0.949 44 T CB 1.143 70.033 68.868 0.037 0.000 1.093 44 T HN 0.541 nan 8.240 nan 0.000 0.545 45 I N 1.586 122.197 120.570 0.069 0.000 2.113 45 I HA -0.026 4.144 4.170 -0.000 0.000 0.238 45 I C -0.315 175.866 176.117 0.107 0.000 1.070 45 I CA 0.837 62.194 61.300 0.096 0.000 1.332 45 I CB -0.980 37.059 38.000 0.065 0.000 1.044 45 I HN 0.591 nan 8.210 nan 0.000 0.402 46 P HA -0.155 nan 4.420 nan 0.000 0.221 46 P C 1.381 178.713 177.300 0.054 0.000 1.150 46 P CA 1.420 64.552 63.100 0.052 0.000 0.800 46 P CB -0.047 31.673 31.700 0.034 0.000 0.787 47 Q N -1.209 118.635 119.800 0.073 0.000 2.016 47 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 47 Q C 2.142 178.206 176.000 0.106 0.000 0.978 47 Q CA 1.208 57.057 55.803 0.077 0.000 0.833 47 Q CB -0.645 28.141 28.738 0.081 0.000 0.895 47 Q HN 0.153 nan 8.270 nan 0.000 0.427 48 F N 1.466 121.420 119.950 0.006 0.000 2.134 48 F HA -0.156 4.371 4.527 0.000 0.000 0.299 48 F C 2.161 177.970 175.800 0.014 0.000 1.097 48 F CA 1.391 59.395 58.000 0.007 0.000 1.264 48 F CB 0.008 39.010 39.000 0.003 0.000 1.001 48 F HN -0.111 nan 8.300 nan 0.000 0.479 49 R N -0.600 119.888 120.500 -0.019 0.000 2.091 49 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 49 R C 2.152 178.382 176.300 -0.118 0.000 1.136 49 R CA 1.978 58.024 56.100 -0.089 0.000 0.959 49 R CB -0.940 29.364 30.300 0.007 0.000 0.856 49 R HN 0.260 nan 8.270 nan 0.000 0.437 50 T N 1.548 116.061 114.554 -0.067 0.000 2.635 50 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 50 T C 1.733 176.375 174.700 -0.096 0.000 1.040 50 T CA 1.243 63.309 62.100 -0.057 0.000 1.156 50 T CB -0.234 68.620 68.868 -0.023 0.000 0.863 50 T HN 0.012 nan 8.240 nan 0.000 0.430 51 L N 0.715 121.852 121.223 -0.143 0.000 2.043 51 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 51 L C 2.619 179.347 176.870 -0.238 0.000 1.075 51 L CA 1.344 56.080 54.840 -0.173 0.000 0.752 51 L CB -0.999 40.953 42.059 -0.178 0.000 0.891 51 L HN 0.140 nan 8.230 nan 0.000 0.432 52 V N -0.737 118.941 119.914 -0.393 0.000 2.358 52 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 52 V C 2.371 178.390 176.094 -0.126 0.000 1.047 52 V CA 1.679 63.789 62.300 -0.315 0.000 1.035 52 V CB -0.339 31.242 31.823 -0.403 0.000 0.658 52 V HN 0.318 nan 8.190 nan 0.000 0.452 53 I N -0.293 120.233 120.570 -0.073 0.000 2.151 53 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 53 I C 2.289 178.464 176.117 0.096 0.000 1.080 53 I CA 1.836 63.170 61.300 0.057 0.000 1.339 53 I CB -0.315 37.697 38.000 0.021 0.000 1.039 53 I HN 0.259 nan 8.210 nan 0.000 0.409 54 L N -0.637 120.595 121.223 0.015 0.000 2.093 54 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 54 L C 2.685 179.558 176.870 0.004 0.000 1.085 54 L CA 1.196 56.047 54.840 0.020 0.000 0.755 54 L CB -0.632 41.424 42.059 -0.005 0.000 0.904 54 L HN 0.233 nan 8.230 nan 0.000 0.435 55 S N 0.276 115.957 115.700 -0.033 0.000 2.368 55 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 55 S C 1.871 176.437 174.600 -0.057 0.000 1.030 55 S CA 1.623 59.797 58.200 -0.043 0.000 0.999 55 S CB -0.174 62.988 63.200 -0.063 0.000 0.844 55 S HN 0.443 nan 8.310 nan 0.000 0.459 56 N N 0.274 118.928 118.700 -0.076 0.000 2.216 56 N HA -0.003 4.737 4.740 -0.000 0.000 0.183 56 N C 1.143 176.460 175.510 -0.322 0.000 1.017 56 N CA 1.289 54.221 53.050 -0.197 0.000 0.861 56 N CB -0.379 37.963 38.487 -0.241 0.000 0.986 56 N HN 0.620 nan 8.380 nan 0.000 0.428 57 H N -1.127 117.926 119.070 -0.029 0.000 2.885 57 H HA 0.392 4.948 4.556 -0.000 0.000 0.260 57 H C 1.221 176.537 175.328 -0.020 0.000 0.985 57 H CA 0.388 56.423 56.048 -0.022 0.000 1.210 57 H CB 0.625 30.375 29.762 -0.020 0.000 1.466 57 H HN 0.224 nan 8.280 nan 0.000 0.493 58 G N 0.974 109.816 108.800 0.071 0.000 2.693 58 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.226 58 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.226 58 G C -2.365 172.558 174.900 0.039 0.000 1.354 58 G CA -0.897 44.225 45.100 0.036 0.000 0.873 58 G HN 0.121 nan 8.290 nan 0.000 0.562 59 P HA 0.459 nan 4.420 nan 0.000 0.263 59 P C 0.075 177.385 177.300 0.017 0.000 1.195 59 P CA 0.547 63.655 63.100 0.012 0.000 0.762 59 P CB 0.140 31.839 31.700 -0.002 0.000 0.799 60 I N -0.680 119.900 120.570 0.018 0.000 2.913 60 I HA 0.544 4.714 4.170 -0.000 0.000 0.302 60 I C -0.374 175.756 176.117 0.022 0.000 1.246 60 I CA -1.610 59.701 61.300 0.018 0.000 1.010 60 I CB 2.126 40.122 38.000 -0.005 0.000 1.259 60 I HN 0.102 nan 8.210 nan 0.000 0.434 61 N N 4.169 122.891 118.700 0.037 0.000 2.399 61 N HA 0.144 4.884 4.740 -0.000 0.000 0.250 61 N C 0.497 176.010 175.510 0.005 0.000 1.272 61 N CA -0.585 52.486 53.050 0.034 0.000 0.928 61 N CB 0.729 39.244 38.487 0.046 0.000 1.158 61 N HN 0.733 nan 8.380 nan 0.000 0.463 62 L N -0.316 120.908 121.223 0.002 0.000 2.083 62 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 62 L C 2.305 179.166 176.870 -0.015 0.000 1.083 62 L CA 1.935 56.771 54.840 -0.007 0.000 0.752 62 L CB -1.886 40.170 42.059 -0.005 0.000 0.899 62 L HN 0.851 nan 8.230 nan 0.000 0.433 63 A N -0.318 122.492 122.820 -0.016 0.000 1.873 63 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 63 A C 2.380 179.947 177.584 -0.028 0.000 1.193 63 A CA 2.604 54.629 52.037 -0.021 0.000 0.629 63 A CB -0.898 18.088 19.000 -0.023 0.000 0.826 63 A HN 0.417 nan 8.150 nan 0.000 0.447 64 T N 0.128 114.663 114.554 -0.032 0.000 2.737 64 T HA -0.074 4.276 4.350 -0.000 0.000 0.265 64 T C 1.865 176.523 174.700 -0.069 0.000 1.038 64 T CA 1.119 63.188 62.100 -0.053 0.000 1.144 64 T CB -0.430 68.406 68.868 -0.054 0.000 0.866 64 T HN 0.345 nan 8.240 nan 0.000 0.434 65 L N 0.819 122.009 121.223 -0.055 0.000 1.997 65 L HA -0.271 4.069 4.340 -0.000 0.000 0.216 65 L C 2.865 179.709 176.870 -0.043 0.000 1.074 65 L CA 2.086 56.895 54.840 -0.051 0.000 0.763 65 L CB -0.783 41.258 42.059 -0.030 0.000 0.890 65 L HN 0.320 nan 8.230 nan 0.000 0.434 66 A N -1.094 121.707 122.820 -0.032 0.000 1.917 66 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 66 A C 2.194 179.760 177.584 -0.029 0.000 1.182 66 A CA 2.523 54.545 52.037 -0.025 0.000 0.633 66 A CB -1.052 17.936 19.000 -0.019 0.000 0.819 66 A HN 0.529 nan 8.150 nan 0.000 0.448 67 T N 0.452 114.984 114.554 -0.037 0.000 2.674 67 T HA -0.100 4.250 4.350 -0.000 0.000 0.265 67 T C 1.778 176.452 174.700 -0.044 0.000 1.039 67 T CA 1.381 63.457 62.100 -0.039 0.000 1.150 67 T CB -0.270 68.572 68.868 -0.044 0.000 0.864 67 T HN 0.225 nan 8.240 nan 0.000 0.427 68 L N 0.551 121.735 121.223 -0.065 0.000 2.083 68 L HA 0.034 4.374 4.340 -0.000 0.000 0.209 68 L C 2.375 179.224 176.870 -0.035 0.000 1.083 68 L CA 1.454 56.254 54.840 -0.067 0.000 0.752 68 L CB -1.234 40.753 42.059 -0.121 0.000 0.899 68 L HN 0.332 nan 8.230 nan 0.000 0.433 69 L N -0.481 120.724 121.223 -0.030 0.000 2.217 69 L HA -0.036 4.304 4.340 -0.000 0.000 0.211 69 L C 1.425 178.291 176.870 -0.007 0.000 1.107 69 L CA 0.862 55.693 54.840 -0.015 0.000 0.783 69 L CB -0.445 41.607 42.059 -0.013 0.000 0.919 69 L HN 0.533 nan 8.230 nan 0.000 0.442 70 G N 0.127 108.920 108.800 -0.011 0.000 2.160 70 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 70 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 70 G C -0.142 174.756 174.900 -0.004 0.000 1.022 70 G CA 0.145 45.241 45.100 -0.007 0.000 0.741 70 G HN 0.132 nan 8.290 nan 0.000 0.508 71 V N 0.247 120.157 119.914 -0.006 0.000 2.919 71 V HA 0.531 4.651 4.120 -0.000 0.000 0.316 71 V C 0.548 176.638 176.094 -0.006 0.000 1.077 71 V CA -1.169 61.129 62.300 -0.004 0.000 0.977 71 V CB 1.924 33.746 31.823 -0.002 0.000 1.039 71 V HN 0.343 nan 8.190 nan 0.000 0.441 72 Q N 2.515 122.313 119.800 -0.004 0.000 2.364 72 Q HA 0.149 4.489 4.340 -0.000 0.000 0.267 72 Q C -1.660 174.337 176.000 -0.006 0.000 0.999 72 Q CA -1.370 54.430 55.803 -0.006 0.000 0.886 72 Q CB 1.026 29.762 28.738 -0.004 0.000 1.243 72 Q HN 0.410 nan 8.270 nan 0.000 0.415 73 P HA -0.150 nan 4.420 nan 0.000 0.218 73 P C 1.388 178.684 177.300 -0.006 0.000 1.148 73 P CA 1.198 64.293 63.100 -0.009 0.000 0.822 73 P CB 0.295 31.989 31.700 -0.011 0.000 0.784 74 S N -0.604 115.093 115.700 -0.005 0.000 2.355 74 S HA -0.134 4.336 4.470 -0.000 0.000 0.222 74 S C 1.981 176.580 174.600 -0.002 0.000 1.031 74 S CA 1.347 59.545 58.200 -0.003 0.000 0.993 74 S CB -0.975 62.223 63.200 -0.003 0.000 0.859 74 S HN 0.099 nan 8.310 nan 0.000 0.453 75 A N 0.113 122.933 122.820 -0.001 0.000 2.067 75 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 75 A C 2.229 179.814 177.584 0.002 0.000 1.158 75 A CA 1.891 53.929 52.037 0.001 0.000 0.661 75 A CB -1.101 17.900 19.000 0.002 0.000 0.801 75 A HN 0.580 nan 8.150 nan 0.000 0.452 76 T N -0.397 114.156 114.554 -0.001 0.000 2.812 76 T HA 0.004 4.354 4.350 -0.000 0.000 0.264 76 T C 2.011 176.711 174.700 -0.000 0.000 1.042 76 T CA 1.254 63.353 62.100 -0.001 0.000 1.140 76 T CB -0.473 68.392 68.868 -0.005 0.000 0.870 76 T HN 0.558 nan 8.240 nan 0.000 0.445 77 G N 1.629 110.428 108.800 -0.001 0.000 2.440 77 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 77 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 77 G C 0.947 175.848 174.900 0.002 0.000 1.154 77 G CA 0.197 45.297 45.100 0.000 0.000 0.767 77 G HN 0.385 nan 8.290 nan 0.000 0.552 81 D N 0.882 121.286 120.400 0.007 0.000 2.123 81 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 81 D C 2.137 178.442 176.300 0.008 0.000 0.992 81 D CA 1.912 55.916 54.000 0.007 0.000 0.833 81 D CB 0.107 40.910 40.800 0.006 0.000 0.954 81 D HN 0.389 nan 8.370 nan 0.000 0.455 82 R N -0.257 120.249 120.500 0.009 0.000 2.083 82 R HA -0.090 4.250 4.340 -0.000 0.000 0.237 82 R C 2.516 178.824 176.300 0.013 0.000 1.137 82 R CA 1.031 57.138 56.100 0.011 0.000 0.951 82 R CB -0.540 29.768 30.300 0.013 0.000 0.851 82 R HN 0.326 nan 8.270 nan 0.000 0.434 83 L N 0.508 121.740 121.223 0.015 0.000 2.275 83 L HA -0.111 4.229 4.340 -0.000 0.000 0.215 83 L C 2.365 179.243 176.870 0.014 0.000 1.119 83 L CA 0.511 55.361 54.840 0.017 0.000 0.790 83 L CB -0.284 41.786 42.059 0.019 0.000 0.919 83 L HN 0.008 nan 8.230 nan 0.000 0.443 84 V N 0.210 120.131 119.914 0.011 0.000 2.358 84 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 84 V C 2.607 178.707 176.094 0.009 0.000 1.047 84 V CA 2.002 64.307 62.300 0.010 0.000 1.035 84 V CB -1.054 30.774 31.823 0.008 0.000 0.658 84 V HN 0.550 nan 8.190 nan 0.000 0.452 85 G N -0.419 108.386 108.800 0.009 0.000 2.422 85 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.218 85 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.218 85 G C 1.517 176.422 174.900 0.010 0.000 1.140 85 G CA 0.802 45.907 45.100 0.009 0.000 0.775 85 G HN 0.616 nan 8.290 nan 0.000 0.545 86 A N 0.063 122.890 122.820 0.012 0.000 2.235 86 A HA 0.327 4.647 4.320 -0.000 0.000 0.208 86 A C 0.961 178.553 177.584 0.014 0.000 1.172 86 A CA 0.985 53.030 52.037 0.014 0.000 0.786 86 A CB -0.353 18.657 19.000 0.018 0.000 0.804 86 A HN 0.494 nan 8.150 nan 0.000 0.479 87 E N -1.733 118.475 120.200 0.013 0.000 2.476 87 E HA -0.216 4.134 4.350 -0.000 0.000 0.251 87 E C 0.379 176.987 176.600 0.015 0.000 1.130 87 E CA 0.684 57.091 56.400 0.012 0.000 0.736 87 E CB -1.999 27.708 29.700 0.011 0.000 1.298 87 E HN 0.700 nan 8.360 nan 0.000 0.400 88 L N -0.581 120.652 121.223 0.017 0.000 2.515 88 L HA 0.334 4.674 4.340 -0.000 0.000 0.223 88 L C 0.991 177.870 176.870 0.014 0.000 1.079 88 L CA 0.402 55.254 54.840 0.020 0.000 0.857 88 L CB 0.383 42.459 42.059 0.029 0.000 1.050 88 L HN 0.125 nan 8.230 nan 0.000 0.476 89 I N -0.740 119.837 120.570 0.011 0.000 2.608 89 I HA 0.296 4.466 4.170 -0.000 0.000 0.295 89 I C -1.128 174.993 176.117 0.007 0.000 1.049 89 I CA -0.684 60.621 61.300 0.008 0.000 1.063 89 I CB 2.549 40.553 38.000 0.007 0.000 1.248 89 I HN -0.147 nan 8.210 nan 0.000 0.424 90 D N 4.671 125.075 120.400 0.006 0.000 2.228 90 D HA 0.493 5.133 4.640 -0.000 0.000 0.247 90 D C -0.509 175.795 176.300 0.007 0.000 0.995 90 D CA -0.500 53.504 54.000 0.006 0.000 0.903 90 D CB 1.886 42.689 40.800 0.005 0.000 1.205 90 D HN 0.283 nan 8.370 nan 0.000 0.459 91 R N 0.848 121.353 120.500 0.008 0.000 2.514 91 R HA 0.665 5.005 4.340 -0.000 0.000 0.301 91 R C -0.639 175.667 176.300 0.011 0.000 0.962 91 R CA -0.692 55.414 56.100 0.010 0.000 0.882 91 R CB 1.450 31.756 30.300 0.011 0.000 1.143 91 R HN 0.256 nan 8.270 nan 0.000 0.452 92 L N 3.189 124.420 121.223 0.014 0.000 2.370 92 L HA 0.591 4.931 4.340 -0.000 0.000 0.266 92 L C -2.273 174.612 176.870 0.025 0.000 1.002 92 L CA -2.559 52.289 54.840 0.013 0.000 0.818 92 L CB 2.132 44.194 42.059 0.004 0.000 1.325 92 L HN 0.391 nan 8.230 nan 0.000 0.418 93 P HA 0.058 nan 4.420 nan 0.000 0.271 93 P C -0.985 176.351 177.300 0.061 0.000 1.218 93 P CA -0.101 63.027 63.100 0.046 0.000 0.780 93 P CB 0.554 32.274 31.700 0.033 0.000 0.901 94 H N 3.495 122.563 119.070 -0.002 0.000 2.690 94 H HA 0.194 4.750 4.556 -0.000 0.000 0.365 94 H C -1.730 173.598 175.328 -0.002 0.000 1.142 94 H CA -1.081 54.965 56.048 -0.002 0.000 1.417 94 H CB 0.276 30.037 29.762 -0.003 0.000 1.446 94 H HN 0.236 nan 8.280 nan 0.000 0.599 95 P HA 0.143 nan 4.420 nan 0.000 0.219 95 P C -1.407 175.885 177.300 -0.014 0.000 1.847 95 P CA -0.552 62.467 63.100 -0.136 0.000 1.110 95 P CB -0.090 31.499 31.700 -0.185 0.000 1.839 96 T N -1.630 112.993 114.554 0.115 0.000 2.906 96 T HA 0.492 4.842 4.350 -0.000 0.000 0.302 96 T C -0.053 174.766 174.700 0.198 0.000 1.002 96 T CA -0.553 61.639 62.100 0.153 0.000 0.988 96 T CB 1.064 69.972 68.868 0.067 0.000 0.972 96 T HN 0.029 nan 8.240 nan 0.000 0.447 97 S N 1.435 117.286 115.700 0.252 0.000 2.590 97 S HA 0.458 4.928 4.470 -0.000 0.000 0.282 97 S C 1.615 176.218 174.600 0.005 0.000 1.136 97 S CA -0.912 57.291 58.200 0.005 0.000 1.030 97 S CB 0.906 63.905 63.200 -0.336 0.000 1.195 97 S HN 0.746 nan 8.310 nan 0.000 0.506 98 R N 0.473 120.949 120.500 -0.039 0.000 2.055 98 R HA 0.130 4.470 4.340 -0.000 0.000 0.228 98 R C 0.050 176.348 176.300 -0.004 0.000 1.143 98 R CA 0.736 56.826 56.100 -0.017 0.000 0.945 98 R CB -0.300 29.985 30.300 -0.024 0.000 0.841 98 R HN 0.712 nan 8.270 nan 0.000 0.429 99 R N 1.801 122.295 120.500 -0.009 0.000 2.080 99 R HA -0.144 4.196 4.340 -0.000 0.000 0.362 99 R C -1.269 174.979 176.300 -0.087 0.000 1.156 99 R CA 0.261 56.340 56.100 -0.034 0.000 0.964 99 R CB -0.437 29.843 30.300 -0.033 0.000 2.865 99 R HN 0.302 nan 8.270 nan 0.000 0.490 100 E N 3.620 123.753 120.200 -0.111 0.000 4.034 100 E HA 0.708 5.058 4.350 -0.000 0.000 0.297 100 E C 0.201 176.831 176.600 0.050 0.000 1.372 100 E CA -0.234 56.150 56.400 -0.027 0.000 1.555 100 E CB 0.283 29.969 29.700 -0.024 0.000 1.488 100 E HN 0.497 nan 8.360 nan 0.000 0.782 101 L N -0.349 120.925 121.223 0.085 0.000 1.347 101 L HA -0.080 4.260 4.340 -0.000 0.000 0.622 101 L C -2.000 174.908 176.870 0.064 0.000 1.009 101 L CA -0.232 54.641 54.840 0.055 0.000 1.309 101 L CB -0.388 41.686 42.059 0.025 0.000 2.163 101 L HN 0.305 nan 8.230 nan 0.000 1.060 102 L N 3.450 124.707 121.223 0.057 0.000 2.370 102 L HA 0.962 5.302 4.340 -0.000 0.000 0.266 102 L C 0.192 177.076 176.870 0.023 0.000 1.002 102 L CA 0.416 55.283 54.840 0.045 0.000 0.818 102 L CB 2.014 44.098 42.059 0.041 0.000 1.325 102 L HN 0.493 nan 8.230 nan 0.000 0.418 103 A N 2.026 124.856 122.820 0.016 0.000 2.317 103 A HA 0.976 5.296 4.320 -0.000 0.000 0.327 103 A C -0.764 176.824 177.584 0.007 0.000 1.178 103 A CA -0.054 51.989 52.037 0.009 0.000 0.817 103 A CB 1.224 20.227 19.000 0.005 0.000 1.189 103 A HN 0.861 nan 8.150 nan 0.000 0.489 104 A N 1.772 124.595 122.820 0.005 0.000 2.572 104 A HA 0.676 4.996 4.320 -0.000 0.000 0.295 104 A C -0.787 176.798 177.584 0.002 0.000 1.072 104 A CA -0.608 51.431 52.037 0.003 0.000 0.691 104 A CB 0.729 19.730 19.000 0.002 0.000 1.291 104 A HN 0.829 nan 8.150 nan 0.000 0.404 105 L N 1.663 122.886 121.223 -0.000 0.000 2.426 105 L HA 0.258 4.598 4.340 -0.000 0.000 0.271 105 L C 0.953 177.825 176.870 0.003 0.000 1.169 105 L CA -0.186 54.655 54.840 0.000 0.000 0.836 105 L CB 0.733 42.790 42.059 -0.003 0.000 1.112 105 L HN 0.820 nan 8.230 nan 0.000 0.465 106 T N 1.875 116.433 114.554 0.006 0.000 2.748 106 T HA -0.027 4.323 4.350 -0.000 0.000 0.304 106 T C 1.253 175.958 174.700 0.009 0.000 1.041 106 T CA -0.432 61.672 62.100 0.008 0.000 1.033 106 T CB 0.866 69.740 68.868 0.010 0.000 0.995 106 T HN 0.595 nan 8.240 nan 0.000 0.536 107 K N 0.476 120.881 120.400 0.008 0.000 2.103 107 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 107 K C 2.358 178.967 176.600 0.014 0.000 1.048 107 K CA 1.260 57.553 56.287 0.010 0.000 0.930 107 K CB -0.008 32.497 32.500 0.008 0.000 0.716 107 K HN 0.303 nan 8.250 nan 0.000 0.444 108 R N -0.303 120.206 120.500 0.016 0.000 2.070 108 R HA -0.104 4.236 4.340 -0.000 0.000 0.233 108 R C 2.394 178.711 176.300 0.028 0.000 1.137 108 R CA 1.581 57.694 56.100 0.022 0.000 0.945 108 R CB -1.030 29.282 30.300 0.020 0.000 0.845 108 R HN 0.406 nan 8.270 nan 0.000 0.430 109 G N 1.120 109.935 108.800 0.025 0.000 2.469 109 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 109 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 109 G C 1.590 176.506 174.900 0.027 0.000 1.150 109 G CA 0.718 45.834 45.100 0.027 0.000 0.763 109 G HN 0.323 nan 8.290 nan 0.000 0.561 110 R N 0.131 120.643 120.500 0.019 0.000 2.081 110 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 110 R C 2.240 178.559 176.300 0.031 0.000 1.131 110 R CA 1.342 57.453 56.100 0.018 0.000 0.960 110 R CB -0.328 29.978 30.300 0.010 0.000 0.856 110 R HN 0.248 nan 8.270 nan 0.000 0.436 111 D N 0.308 120.728 120.400 0.034 0.000 2.117 111 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 111 D C 2.019 178.357 176.300 0.063 0.000 0.987 111 D CA 0.944 54.969 54.000 0.041 0.000 0.829 111 D CB -0.230 40.590 40.800 0.033 0.000 0.961 111 D HN -0.025 nan 8.370 nan 0.000 0.460 112 V N 0.792 120.751 119.914 0.074 0.000 2.231 112 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 112 V C 2.704 178.902 176.094 0.174 0.000 1.054 112 V CA 1.348 63.717 62.300 0.115 0.000 1.015 112 V CB -0.650 31.250 31.823 0.127 0.000 0.638 112 V HN 0.063 nan 8.190 nan 0.000 0.444 113 V N -0.052 119.953 119.914 0.151 0.000 2.343 113 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 113 V C 2.654 178.832 176.094 0.139 0.000 1.051 113 V CA 1.890 64.285 62.300 0.158 0.000 1.036 113 V CB -0.840 30.996 31.823 0.022 0.000 0.654 113 V HN 0.448 nan 8.190 nan 0.000 0.451 114 R N -0.080 120.473 120.500 0.087 0.000 2.090 114 R HA -0.093 4.247 4.340 -0.000 0.000 0.228 114 R C 2.249 178.595 176.300 0.076 0.000 1.110 114 R CA 1.143 57.283 56.100 0.066 0.000 0.973 114 R CB -0.539 29.784 30.300 0.038 0.000 0.869 114 R HN 0.604 nan 8.270 nan 0.000 0.440 115 Q N 0.171 120.027 119.800 0.094 0.000 2.119 115 Q HA -0.063 4.277 4.340 -0.000 0.000 0.201 115 Q C 2.182 178.306 176.000 0.207 0.000 0.972 115 Q CA 1.218 57.093 55.803 0.120 0.000 0.847 115 Q CB 0.009 28.823 28.738 0.127 0.000 0.903 115 Q HN 0.055 nan 8.270 nan 0.000 0.433 116 V N 0.245 120.263 119.914 0.172 0.000 2.358 116 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 116 V C 2.104 178.289 176.094 0.151 0.000 1.047 116 V CA 2.109 64.489 62.300 0.134 0.000 1.035 116 V CB -0.723 31.156 31.823 0.094 0.000 0.658 116 V HN 0.439 nan 8.190 nan 0.000 0.452 117 T N -0.412 114.232 114.554 0.151 0.000 2.708 117 T HA -0.232 4.118 4.350 -0.000 0.000 0.266 117 T C 1.940 176.688 174.700 0.080 0.000 1.037 117 T CA 1.846 64.013 62.100 0.112 0.000 1.146 117 T CB -0.236 68.684 68.868 0.087 0.000 0.865 117 T HN 0.457 nan 8.240 nan 0.000 0.435 118 E N 0.559 120.791 120.200 0.053 0.000 2.110 118 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 118 E C 1.846 178.424 176.600 -0.036 0.000 0.988 118 E CA 1.447 57.840 56.400 -0.011 0.000 0.804 118 E CB -0.304 29.359 29.700 -0.061 0.000 0.745 118 E HN 0.684 nan 8.360 nan 0.000 0.458 119 H N -0.537 118.544 119.070 0.019 0.000 2.321 119 H HA 0.060 4.616 4.556 0.000 0.000 0.300 119 H C 2.220 177.597 175.328 0.081 0.000 1.087 119 H CA 1.955 58.021 56.048 0.031 0.000 1.319 119 H CB 0.078 29.790 29.762 -0.084 0.000 1.379 119 H HN 0.037 nan 8.280 nan 0.000 0.501 120 R N 0.329 120.939 120.500 0.183 0.000 2.080 120 R HA -0.182 4.158 4.340 -0.000 0.000 0.236 120 R C 2.452 178.810 176.300 0.098 0.000 1.137 120 R CA 1.919 58.100 56.100 0.134 0.000 0.943 120 R CB -0.235 30.126 30.300 0.102 0.000 0.846 120 R HN 0.424 nan 8.270 nan 0.000 0.431 121 R N 0.161 120.704 120.500 0.071 0.000 2.148 121 R HA -0.018 4.322 4.340 -0.000 0.000 0.227 121 R C 1.730 178.052 176.300 0.037 0.000 1.103 121 R CA 1.837 57.963 56.100 0.044 0.000 0.983 121 R CB -0.525 29.793 30.300 0.029 0.000 0.874 121 R HN -0.020 nan 8.270 nan 0.000 0.451 122 T N 0.625 115.205 114.554 0.043 0.000 2.812 122 T HA -0.119 4.231 4.350 -0.000 0.000 0.264 122 T C 1.496 176.221 174.700 0.043 0.000 1.042 122 T CA 1.616 63.735 62.100 0.033 0.000 1.140 122 T CB -0.149 68.733 68.868 0.022 0.000 0.870 122 T HN 0.394 nan 8.240 nan 0.000 0.445 123 E N 1.109 121.354 120.200 0.074 0.000 2.072 123 E HA 0.008 4.358 4.350 -0.000 0.000 0.190 123 E C 2.018 178.629 176.600 0.019 0.000 0.982 123 E CA 0.903 57.326 56.400 0.039 0.000 0.803 123 E CB -0.487 29.257 29.700 0.073 0.000 0.755 123 E HN 0.472 nan 8.360 nan 0.000 0.453 124 I N 0.509 121.099 120.570 0.033 0.000 2.163 124 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 124 I C 2.369 178.493 176.117 0.011 0.000 1.085 124 I CA 1.158 62.470 61.300 0.020 0.000 1.347 124 I CB -0.452 37.563 38.000 0.025 0.000 1.044 124 I HN 0.234 nan 8.210 nan 0.000 0.408 125 A N 0.578 123.406 122.820 0.013 0.000 1.908 125 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 125 A C 2.435 180.022 177.584 0.004 0.000 1.181 125 A CA 1.891 53.934 52.037 0.008 0.000 0.627 125 A CB -0.714 18.291 19.000 0.009 0.000 0.818 125 A HN 0.362 nan 8.150 nan 0.000 0.445 126 R N -0.347 120.153 120.500 0.001 0.000 2.083 126 R HA -0.122 4.218 4.340 -0.000 0.000 0.237 126 R C 1.988 178.283 176.300 -0.008 0.000 1.137 126 R CA 1.930 58.027 56.100 -0.006 0.000 0.951 126 R CB -0.411 29.881 30.300 -0.014 0.000 0.851 126 R HN 0.575 nan 8.270 nan 0.000 0.434 127 I N 0.103 120.667 120.570 -0.009 0.000 2.226 127 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 127 I C 2.293 178.408 176.117 -0.004 0.000 1.100 127 I CA 0.896 62.190 61.300 -0.009 0.000 1.374 127 I CB -0.155 37.838 38.000 -0.011 0.000 1.057 127 I HN 0.030 nan 8.210 nan 0.000 0.413 128 V N 0.733 120.647 119.914 0.000 0.000 2.490 128 V HA -0.258 3.862 4.120 -0.000 0.000 0.250 128 V C 2.301 178.398 176.094 0.006 0.000 1.061 128 V CA 1.773 64.076 62.300 0.004 0.000 1.064 128 V CB -0.633 31.194 31.823 0.006 0.000 0.670 128 V HN 0.439 nan 8.190 nan 0.000 0.461 129 E N -0.678 119.525 120.200 0.004 0.000 2.209 129 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 129 E C 1.152 177.754 176.600 0.003 0.000 0.993 129 E CA 0.519 56.921 56.400 0.004 0.000 0.819 129 E CB 0.021 29.722 29.700 0.001 0.000 0.745 129 E HN 0.569 nan 8.360 nan 0.000 0.477 133 P HA -0.249 nan 4.420 nan 0.000 0.218 133 P C 1.703 179.036 177.300 0.054 0.000 1.152 133 P CA 2.848 65.972 63.100 0.039 0.000 0.857 133 P CB 0.216 31.928 31.700 0.020 0.000 0.787 134 A N -0.658 122.179 122.820 0.028 0.000 1.969 134 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 134 A C 2.096 179.716 177.584 0.059 0.000 1.169 134 A CA 1.523 53.577 52.037 0.029 0.000 0.635 134 A CB -0.935 18.067 19.000 0.004 0.000 0.810 134 A HN 0.213 nan 8.150 nan 0.000 0.445 135 E N -0.341 119.886 120.200 0.045 0.000 2.072 135 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 135 E C 2.270 178.901 176.600 0.050 0.000 0.982 135 E CA 0.836 57.260 56.400 0.040 0.000 0.803 135 E CB -0.142 29.572 29.700 0.023 0.000 0.755 135 E HN 0.538 nan 8.360 nan 0.000 0.453 136 R N 0.188 120.722 120.500 0.058 0.000 2.094 136 R HA -0.164 4.176 4.340 -0.000 0.000 0.239 136 R C 2.454 178.792 176.300 0.062 0.000 1.137 136 R CA 1.470 57.602 56.100 0.052 0.000 0.943 136 R CB -0.502 29.833 30.300 0.058 0.000 0.850 136 R HN 0.314 nan 8.270 nan 0.000 0.433 137 H N -0.361 118.712 119.070 0.005 0.000 2.353 137 H HA -0.069 4.487 4.556 -0.000 0.000 0.300 137 H C 2.163 177.496 175.328 0.009 0.000 1.090 137 H CA 1.780 57.833 56.048 0.007 0.000 1.327 137 H CB -0.129 29.637 29.762 0.006 0.000 1.383 137 H HN 0.381 nan 8.280 nan 0.000 0.508 138 G N 1.067 109.947 108.800 0.133 0.000 2.432 138 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 138 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 138 G C 1.828 176.750 174.900 0.036 0.000 1.135 138 G CA 0.269 45.414 45.100 0.074 0.000 0.767 138 G HN 0.292 nan 8.290 nan 0.000 0.550 139 L N 0.682 121.918 121.223 0.022 0.000 2.072 139 L HA -0.021 4.319 4.340 -0.000 0.000 0.205 139 L C 2.970 179.835 176.870 -0.008 0.000 1.079 139 L CA 1.162 56.004 54.840 0.003 0.000 0.752 139 L CB -0.513 41.545 42.059 -0.001 0.000 0.906 139 L HN 0.159 nan 8.230 nan 0.000 0.436 140 V N 0.518 120.412 119.914 -0.033 0.000 2.282 140 V HA -0.336 3.784 4.120 -0.000 0.000 0.249 140 V C 2.780 178.860 176.094 -0.024 0.000 1.057 140 V CA 2.279 64.547 62.300 -0.053 0.000 1.032 140 V CB -0.878 30.861 31.823 -0.139 0.000 0.645 140 V HN 0.534 nan 8.190 nan 0.000 0.447 141 R N 0.420 120.912 120.500 -0.014 0.000 2.083 141 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 141 R C 2.291 178.612 176.300 0.035 0.000 1.137 141 R CA 1.943 58.054 56.100 0.018 0.000 0.951 141 R CB -0.513 29.812 30.300 0.042 0.000 0.851 141 R HN 0.473 nan 8.270 nan 0.000 0.434 142 A N 1.112 123.952 122.820 0.033 0.000 1.877 142 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 142 A C 2.244 179.870 177.584 0.071 0.000 1.186 142 A CA 1.278 53.340 52.037 0.043 0.000 0.620 142 A CB -0.482 18.529 19.000 0.018 0.000 0.822 142 A HN 0.378 nan 8.150 nan 0.000 0.443 143 L N -0.903 120.352 121.223 0.053 0.000 2.240 143 L HA -0.083 4.257 4.340 -0.000 0.000 0.211 143 L C 2.581 179.534 176.870 0.138 0.000 1.106 143 L CA 1.386 56.279 54.840 0.089 0.000 0.793 143 L CB -0.642 41.441 42.059 0.040 0.000 0.927 143 L HN 0.334 nan 8.230 nan 0.000 0.446 144 T N -0.008 114.596 114.554 0.082 0.000 2.857 144 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 144 T C 2.055 176.798 174.700 0.072 0.000 1.048 144 T CA 1.198 63.337 62.100 0.064 0.000 1.139 144 T CB -0.067 68.819 68.868 0.029 0.000 0.874 144 T HN 0.410 nan 8.240 nan 0.000 0.455 145 A N 0.977 123.848 122.820 0.085 0.000 1.898 145 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 145 A C 2.007 179.652 177.584 0.102 0.000 1.181 145 A CA 1.205 53.288 52.037 0.078 0.000 0.620 145 A CB -0.940 18.107 19.000 0.078 0.000 0.819 145 A HN 0.517 nan 8.150 nan 0.000 0.442 146 F N 1.307 121.259 119.950 0.004 0.000 2.134 146 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 146 F C 2.384 178.187 175.800 0.006 0.000 1.097 146 F CA 2.213 60.216 58.000 0.005 0.000 1.264 146 F CB -0.417 38.587 39.000 0.006 0.000 1.001 146 F HN 0.198 nan 8.300 nan 0.000 0.479 147 T N -0.399 114.177 114.554 0.036 0.000 2.833 147 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 147 T C 1.616 176.257 174.700 -0.098 0.000 1.054 147 T CA 1.572 63.639 62.100 -0.055 0.000 1.135 147 T CB -0.277 68.622 68.868 0.051 0.000 0.869 147 T HN 0.273 nan 8.240 nan 0.000 0.466 148 E N 1.262 121.428 120.200 -0.057 0.000 2.046 148 E HA 0.052 4.402 4.350 -0.000 0.000 0.190 148 E C 2.206 178.754 176.600 -0.086 0.000 0.982 148 E CA 1.090 57.459 56.400 -0.052 0.000 0.800 148 E CB -0.484 29.205 29.700 -0.018 0.000 0.756 148 E HN 0.412 nan 8.360 nan 0.000 0.449 149 A N 0.316 123.066 122.820 -0.117 0.000 1.829 149 A HA 0.084 4.404 4.320 -0.000 0.000 0.216 149 A C 1.569 179.060 177.584 -0.155 0.000 1.207 149 A CA 1.674 53.637 52.037 -0.123 0.000 0.622 149 A CB -1.269 17.658 19.000 -0.121 0.000 0.846 149 A HN 0.358 nan 8.150 nan 0.000 0.447 150 G N -3.578 105.065 108.800 -0.262 0.000 2.552 150 G HA2 0.442 4.402 3.960 -0.000 0.000 0.324 150 G HA3 0.442 4.402 3.960 -0.000 0.000 0.324 150 G C 0.917 175.672 174.900 -0.241 0.000 1.217 150 G CA 0.178 45.142 45.100 -0.226 0.000 0.989 150 G HN 0.644 nan 8.290 nan 0.000 0.490 151 G N -0.712 107.994 108.800 -0.158 0.000 2.421 151 G HA2 0.068 4.028 3.960 -0.000 0.000 0.216 151 G HA3 0.068 4.028 3.960 -0.000 0.000 0.216 151 G C 0.702 175.554 174.900 -0.080 0.000 1.171 151 G CA 1.387 46.423 45.100 -0.107 0.000 0.775 151 G HN 0.805 nan 8.290 nan 0.000 0.543 152 E N 0.000 120.160 120.200 -0.067 0.000 2.725 152 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 152 E CA 0.000 56.360 56.400 -0.067 0.000 0.976 152 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440