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 1y85_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 LAHKY 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 0.000 176.110 176.094 0.027 0.000 1.182 1 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 1 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 2 H N 1.280 120.318 119.070 -0.053 0.000 2.500 2 H HA 0.572 5.129 4.556 0.002 0.000 0.243 2 H C -1.221 174.077 175.328 -0.050 0.000 1.318 2 H CA -0.169 55.852 56.048 -0.044 0.000 1.077 2 H CB 0.196 29.938 29.762 -0.034 0.000 1.748 2 H HN 0.269 nan 8.280 nan 0.000 0.556 3 L N 1.872 122.952 121.223 -0.238 0.000 2.312 3 L HA 0.207 4.549 4.340 0.002 0.000 0.281 3 L C 0.688 177.391 176.870 -0.278 0.000 1.070 3 L CA -0.379 54.306 54.840 -0.258 0.000 0.805 3 L CB 1.703 43.655 42.059 -0.178 0.000 1.174 3 L HN 0.272 nan 8.230 nan 0.000 0.434 4 T N 4.503 118.894 114.554 -0.271 0.000 2.907 4 T HA 0.098 4.449 4.350 0.002 0.000 0.298 4 T C -1.531 173.090 174.700 -0.132 0.000 1.017 4 T CA -1.003 60.979 62.100 -0.196 0.000 1.118 4 T CB 1.130 69.903 68.868 -0.159 0.000 0.948 4 T HN 0.444 nan 8.240 nan 0.000 0.531 5 P HA -0.176 nan 4.420 nan 0.000 0.218 5 P C 1.108 178.367 177.300 -0.070 0.000 1.154 5 P CA 1.319 64.374 63.100 -0.075 0.000 0.872 5 P CB 0.256 31.923 31.700 -0.055 0.000 0.790 6 E N -0.109 120.050 120.200 -0.067 0.000 2.072 6 E HA -0.154 4.197 4.350 0.002 0.000 0.191 6 E C 2.029 178.589 176.600 -0.066 0.000 0.985 6 E CA 1.107 57.473 56.400 -0.056 0.000 0.801 6 E CB -0.793 28.878 29.700 -0.048 0.000 0.750 6 E HN 0.459 nan 8.360 nan 0.000 0.452 7 E N 0.374 120.520 120.200 -0.090 0.000 2.208 7 E HA -0.125 4.226 4.350 0.002 0.000 0.193 7 E C 1.832 178.358 176.600 -0.124 0.000 0.988 7 E CA 0.710 57.045 56.400 -0.107 0.000 0.828 7 E CB 0.004 29.625 29.700 -0.132 0.000 0.763 7 E HN 0.081 nan 8.360 nan 0.000 0.478 8 K N 0.562 120.891 120.400 -0.119 0.000 2.057 8 K HA -0.098 4.224 4.320 0.002 0.000 0.206 8 K C 2.358 178.906 176.600 -0.087 0.000 1.050 8 K CA 1.247 57.462 56.287 -0.120 0.000 0.935 8 K CB -0.110 32.328 32.500 -0.104 0.000 0.715 8 K HN -0.041 nan 8.250 nan 0.000 0.439 9 S N 0.362 116.026 115.700 -0.060 0.000 2.368 9 S HA -0.124 4.347 4.470 0.002 0.000 0.224 9 S C 2.109 176.704 174.600 -0.008 0.000 1.029 9 S CA 1.225 59.408 58.200 -0.029 0.000 0.988 9 S CB -0.279 62.908 63.200 -0.022 0.000 0.838 9 S HN 0.313 nan 8.310 nan 0.000 0.462 10 A N 0.924 123.735 122.820 -0.016 0.000 1.933 10 A HA 0.030 4.351 4.320 0.002 0.000 0.218 10 A C 2.379 180.010 177.584 0.077 0.000 1.175 10 A CA 1.812 53.860 52.037 0.019 0.000 0.628 10 A CB -1.056 17.943 19.000 -0.001 0.000 0.814 10 A HN 0.489 nan 8.150 nan 0.000 0.444 11 V N -1.006 118.889 119.914 -0.033 0.000 2.244 11 V HA -0.210 3.912 4.120 0.002 0.000 0.244 11 V C 2.696 178.868 176.094 0.130 0.000 1.042 11 V CA 2.439 64.659 62.300 -0.134 0.000 1.006 11 V CB -1.281 30.253 31.823 -0.482 0.000 0.641 11 V HN 0.574 nan 8.190 nan 0.000 0.446 12 T N 0.290 114.869 114.554 0.042 0.000 2.624 12 T HA -0.290 4.061 4.350 0.002 0.000 0.268 12 T C 1.940 176.739 174.700 0.166 0.000 1.041 12 T CA 2.222 64.375 62.100 0.089 0.000 1.159 12 T CB -0.440 68.436 68.868 0.014 0.000 0.863 12 T HN 0.576 nan 8.240 nan 0.000 0.434 13 A N 1.026 123.917 122.820 0.119 0.000 1.969 13 A HA 0.073 4.394 4.320 0.002 0.000 0.218 13 A C 2.246 179.893 177.584 0.106 0.000 1.169 13 A CA 0.946 53.044 52.037 0.102 0.000 0.635 13 A CB -0.567 18.470 19.000 0.062 0.000 0.810 13 A HN 0.464 nan 8.150 nan 0.000 0.445 14 L N -1.266 120.038 121.223 0.135 0.000 2.095 14 L HA -0.078 4.263 4.340 0.002 0.000 0.204 14 L C 2.140 179.036 176.870 0.043 0.000 1.080 14 L CA 1.631 56.452 54.840 -0.033 0.000 0.759 14 L CB -1.116 40.913 42.059 -0.051 0.000 0.914 14 L HN 0.749 nan 8.230 nan 0.000 0.439 15 W N 1.234 122.585 121.300 0.085 0.000 2.321 15 W HA -0.216 4.445 4.660 0.002 0.000 0.306 15 W C 1.959 178.542 176.519 0.108 0.000 1.217 15 W CA 1.608 59.037 57.345 0.139 0.000 1.257 15 W CB -0.360 29.226 29.460 0.209 0.000 1.145 15 W HN 0.368 nan 8.180 nan 0.000 0.509 16 G N 0.464 109.366 108.800 0.169 0.000 2.479 16 G HA2 -0.283 3.678 3.960 0.002 0.000 0.220 16 G HA3 -0.283 3.678 3.960 0.002 0.000 0.220 16 G C 1.443 176.357 174.900 0.023 0.000 1.115 16 G CA 0.770 45.920 45.100 0.083 0.000 0.757 16 G HN 0.279 nan 8.290 nan 0.000 0.560 17 K N -0.263 120.163 120.400 0.043 0.000 2.374 17 K HA 0.226 4.548 4.320 0.002 0.000 0.196 17 K C -0.042 176.623 176.600 0.109 0.000 1.023 17 K CA -0.272 56.088 56.287 0.122 0.000 1.103 17 K CB 1.066 33.751 32.500 0.308 0.000 0.848 17 K HN 0.127 nan 8.250 nan 0.000 0.528 18 V N 2.882 122.728 119.914 -0.114 0.000 2.498 18 V HA 0.033 4.155 4.120 0.002 0.000 0.279 18 V C 0.168 176.076 176.094 -0.311 0.000 1.048 18 V CA -0.855 61.262 62.300 -0.306 0.000 0.967 18 V CB 1.070 32.370 31.823 -0.871 0.000 0.988 18 V HN 0.232 nan 8.190 nan 0.000 0.473 19 N N 4.844 123.394 118.700 -0.250 0.000 2.482 19 N HA 0.098 4.839 4.740 0.002 0.000 0.242 19 N C 0.811 176.193 175.510 -0.212 0.000 1.100 19 N CA 0.013 52.953 53.050 -0.183 0.000 0.946 19 N CB 1.509 39.917 38.487 -0.131 0.000 1.227 19 N HN 0.390 nan 8.380 nan 0.000 0.508 20 V N 3.262 123.065 119.914 -0.186 0.000 2.392 20 V HA -0.263 3.858 4.120 0.002 0.000 0.249 20 V C 1.390 177.441 176.094 -0.072 0.000 1.059 20 V CA 1.787 64.013 62.300 -0.123 0.000 1.051 20 V CB -0.434 31.373 31.823 -0.027 0.000 0.658 20 V HN 0.564 nan 8.190 nan 0.000 0.455 21 D N -0.015 120.350 120.400 -0.059 0.000 2.087 21 D HA -0.177 4.464 4.640 0.002 0.000 0.192 21 D C 2.279 178.554 176.300 -0.042 0.000 0.993 21 D CA 1.731 55.709 54.000 -0.037 0.000 0.828 21 D CB -0.187 40.594 40.800 -0.030 0.000 0.968 21 D HN 0.571 nan 8.370 nan 0.000 0.448 22 E N -0.052 120.113 120.200 -0.058 0.000 2.046 22 E HA -0.068 4.283 4.350 0.002 0.000 0.190 22 E C 2.302 178.866 176.600 -0.060 0.000 0.982 22 E CA 0.500 56.876 56.400 -0.040 0.000 0.800 22 E CB 0.054 29.743 29.700 -0.018 0.000 0.756 22 E HN 0.073 nan 8.360 nan 0.000 0.449 23 V N 1.147 120.969 119.914 -0.153 0.000 2.407 23 V HA -0.178 3.944 4.120 0.002 0.000 0.248 23 V C 2.342 178.378 176.094 -0.097 0.000 1.055 23 V CA 1.998 64.177 62.300 -0.201 0.000 1.049 23 V CB -0.881 30.736 31.823 -0.343 0.000 0.662 23 V HN 0.403 nan 8.190 nan 0.000 0.455 24 G N -0.031 108.729 108.800 -0.067 0.000 2.402 24 G HA2 -0.123 3.839 3.960 0.002 0.000 0.216 24 G HA3 -0.123 3.839 3.960 0.002 0.000 0.216 24 G C 1.616 176.500 174.900 -0.026 0.000 1.162 24 G CA 0.881 45.960 45.100 -0.035 0.000 0.777 24 G HN 0.574 nan 8.290 nan 0.000 0.539 25 G N 0.123 108.911 108.800 -0.020 0.000 2.408 25 G HA2 -0.108 3.854 3.960 0.002 0.000 0.217 25 G HA3 -0.108 3.854 3.960 0.002 0.000 0.217 25 G C 1.544 176.440 174.900 -0.006 0.000 1.150 25 G CA 1.064 46.160 45.100 -0.008 0.000 0.776 25 G HN 0.505 nan 8.290 nan 0.000 0.542 26 E N 0.202 120.401 120.200 -0.001 0.000 2.072 26 E HA 0.028 4.379 4.350 0.002 0.000 0.190 26 E C 2.837 179.434 176.600 -0.004 0.000 0.982 26 E CA 0.712 57.120 56.400 0.013 0.000 0.803 26 E CB -0.117 29.622 29.700 0.065 0.000 0.755 26 E HN 0.335 nan 8.360 nan 0.000 0.453 27 A N 1.078 123.889 122.820 -0.016 0.000 1.858 27 A HA -0.191 4.130 4.320 0.002 0.000 0.216 27 A C 2.135 179.711 177.584 -0.013 0.000 1.190 27 A CA 1.279 53.303 52.037 -0.022 0.000 0.617 27 A CB -0.778 18.195 19.000 -0.046 0.000 0.827 27 A HN 0.340 nan 8.150 nan 0.000 0.443 28 L N -0.026 121.187 121.223 -0.017 0.000 2.083 28 L HA -0.040 4.301 4.340 0.002 0.000 0.209 28 L C 2.437 179.284 176.870 -0.038 0.000 1.083 28 L CA 2.181 57.009 54.840 -0.021 0.000 0.752 28 L CB -0.806 41.240 42.059 -0.022 0.000 0.899 28 L HN 0.345 nan 8.230 nan 0.000 0.433 29 G N -1.202 107.580 108.800 -0.030 0.000 2.404 29 G HA2 -0.245 3.717 3.960 0.002 0.000 0.215 29 G HA3 -0.245 3.717 3.960 0.002 0.000 0.215 29 G C 1.767 176.642 174.900 -0.043 0.000 1.174 29 G CA 0.645 45.725 45.100 -0.033 0.000 0.780 29 G HN 0.327 nan 8.290 nan 0.000 0.537 30 R N -0.639 119.837 120.500 -0.041 0.000 2.096 30 R HA 0.006 4.347 4.340 0.002 0.000 0.235 30 R C 2.492 178.750 176.300 -0.070 0.000 1.127 30 R CA 1.045 57.107 56.100 -0.064 0.000 0.968 30 R CB -0.431 29.834 30.300 -0.058 0.000 0.861 30 R HN 0.373 nan 8.270 nan 0.000 0.440 31 L N 0.905 122.119 121.223 -0.015 0.000 2.012 31 L HA -0.174 4.168 4.340 0.002 0.000 0.210 31 L C 1.898 178.756 176.870 -0.019 0.000 1.073 31 L CA 1.703 56.570 54.840 0.045 0.000 0.748 31 L CB -0.257 41.848 42.059 0.076 0.000 0.891 31 L HN 0.163 nan 8.230 nan 0.000 0.431 32 L N -1.675 119.527 121.223 -0.034 0.000 2.191 32 L HA -0.169 4.172 4.340 0.002 0.000 0.212 32 L C 2.215 179.036 176.870 -0.082 0.000 1.103 32 L CA 0.644 55.461 54.840 -0.038 0.000 0.769 32 L CB -0.466 41.578 42.059 -0.025 0.000 0.908 32 L HN 0.193 nan 8.230 nan 0.000 0.438 33 V N -1.312 118.536 119.914 -0.110 0.000 2.374 33 V HA -0.120 4.001 4.120 0.002 0.000 0.241 33 V C 2.279 178.236 176.094 -0.228 0.000 1.034 33 V CA 0.899 63.120 62.300 -0.131 0.000 1.037 33 V CB 0.342 32.102 31.823 -0.104 0.000 0.682 33 V HN 0.118 nan 8.190 nan 0.000 0.463 34 V N -1.142 118.554 119.914 -0.363 0.000 2.358 34 V HA -0.144 3.977 4.120 0.002 0.000 0.246 34 V C 0.915 176.455 176.094 -0.924 0.000 1.047 34 V CA 1.421 63.325 62.300 -0.660 0.000 1.035 34 V CB -0.635 30.683 31.823 -0.842 0.000 0.658 34 V HN 0.610 nan 8.190 nan 0.000 0.452 35 Y N 0.308 120.370 120.300 -0.397 0.000 2.915 35 Y HA 0.402 4.953 4.550 0.002 0.000 0.350 35 Y C -1.617 173.768 175.900 -0.858 0.000 1.061 35 Y CA -3.341 54.185 58.100 -0.958 0.000 1.179 35 Y CB -0.097 37.712 38.460 -1.084 0.000 1.180 35 Y HN 0.173 nan 8.280 nan 0.000 0.605 36 P HA -0.231 nan 4.420 nan 0.000 0.218 36 P C 1.186 178.476 177.300 -0.017 0.000 1.146 36 P CA 1.826 64.865 63.100 -0.102 0.000 0.820 36 P CB -0.086 31.639 31.700 0.042 0.000 0.778 37 W N 0.580 121.935 121.300 0.091 0.000 2.525 37 W HA -0.053 4.608 4.660 0.002 0.000 0.259 37 W C 1.597 178.146 176.519 0.050 0.000 1.253 37 W CA 1.359 58.729 57.345 0.042 0.000 1.262 37 W CB -2.426 27.049 29.460 0.024 0.000 1.122 37 W HN -0.048 nan 8.180 nan 0.000 0.607 38 T N -1.392 113.062 114.554 -0.168 0.000 3.007 38 T HA -0.183 4.168 4.350 0.002 0.000 0.270 38 T C 1.458 176.299 174.700 0.234 0.000 1.107 38 T CA 1.420 63.584 62.100 0.107 0.000 1.118 38 T CB -0.580 68.345 68.868 0.095 0.000 0.889 38 T HN 0.482 nan 8.240 nan 0.000 0.506 39 Q N 1.119 120.999 119.800 0.134 0.000 2.500 39 Q HA -0.041 4.301 4.340 0.002 0.000 0.213 39 Q C 2.428 178.419 176.000 -0.014 0.000 0.974 39 Q CA 0.765 56.666 55.803 0.164 0.000 0.918 39 Q CB -0.354 28.441 28.738 0.095 0.000 0.980 39 Q HN 0.758 nan 8.270 nan 0.000 0.505 40 R N -0.056 120.324 120.500 -0.200 0.000 2.241 40 R HA -0.111 4.231 4.340 0.002 0.000 0.224 40 R C 0.784 176.727 176.300 -0.595 0.000 1.101 40 R CA 1.234 57.084 56.100 -0.417 0.000 0.995 40 R CB -0.260 29.687 30.300 -0.589 0.000 0.870 40 R HN 0.232 nan 8.270 nan 0.000 0.463 41 F N -0.443 119.229 119.950 -0.463 0.000 2.721 41 F HA 0.294 4.822 4.527 0.002 0.000 0.301 41 F C 0.381 175.510 175.800 -1.119 0.000 1.096 41 F CA -0.278 57.227 58.000 -0.826 0.000 1.308 41 F CB 0.444 38.796 39.000 -1.079 0.000 1.086 41 F HN -0.137 nan 8.300 nan 0.000 0.587 42 F N -0.147 119.672 119.950 -0.219 0.000 2.879 42 F HA 0.292 4.820 4.527 0.002 0.000 0.354 42 F C 1.310 176.960 175.800 -0.250 0.000 1.291 42 F CA -0.474 57.181 58.000 -0.575 0.000 1.238 42 F CB -0.004 38.499 39.000 -0.828 0.000 1.005 42 F HN -0.163 nan 8.300 nan 0.000 0.508 43 E N 0.397 120.583 120.200 -0.023 0.000 2.072 43 E HA -0.158 4.193 4.350 0.002 0.000 0.191 43 E C 2.257 178.931 176.600 0.123 0.000 0.985 43 E CA 1.579 58.004 56.400 0.041 0.000 0.801 43 E CB -0.289 29.413 29.700 0.003 0.000 0.750 43 E HN 0.417 nan 8.360 nan 0.000 0.452 44 S N -0.244 115.556 115.700 0.168 0.000 2.595 44 S HA 0.007 4.478 4.470 0.002 0.000 0.235 44 S C 1.762 176.599 174.600 0.395 0.000 0.974 44 S CA 0.206 58.550 58.200 0.241 0.000 0.942 44 S CB -0.669 62.666 63.200 0.225 0.000 0.766 44 S HN 0.196 nan 8.310 nan 0.000 0.536 45 F N 1.815 121.826 119.950 0.101 0.000 2.416 45 F HA 0.324 4.852 4.527 0.002 0.000 0.296 45 F C 2.034 177.868 175.800 0.055 0.000 1.099 45 F CA 0.162 58.212 58.000 0.083 0.000 1.427 45 F CB 0.089 39.149 39.000 0.101 0.000 1.079 45 F HN 0.600 nan 8.300 nan 0.000 0.536 46 G N 0.257 109.200 108.800 0.239 0.000 2.317 46 G HA2 -0.222 3.739 3.960 0.002 0.000 0.196 46 G HA3 -0.222 3.739 3.960 0.002 0.000 0.196 46 G C -1.471 173.495 174.900 0.111 0.000 1.255 46 G CA -0.469 44.713 45.100 0.136 0.000 1.243 46 G HN 0.059 nan 8.290 nan 0.000 0.535 47 D N 1.366 121.815 120.400 0.083 0.000 2.344 47 D HA 0.537 5.179 4.640 0.002 0.000 0.253 47 D C 1.134 177.472 176.300 0.064 0.000 1.255 47 D CA 0.052 54.089 54.000 0.061 0.000 0.894 47 D CB 0.210 41.035 40.800 0.042 0.000 1.067 47 D HN 0.447 nan 8.370 nan 0.000 0.492 48 L N 2.568 123.827 121.223 0.060 0.000 3.229 48 L HA 0.174 4.515 4.340 0.002 0.000 0.286 48 L C 1.725 178.614 176.870 0.032 0.000 1.239 48 L CA -0.247 54.623 54.840 0.051 0.000 1.035 48 L CB 0.378 42.478 42.059 0.068 0.000 1.408 48 L HN 0.200 nan 8.230 nan 0.000 0.593 49 S N -0.089 115.629 115.700 0.029 0.000 2.419 49 S HA -0.069 4.403 4.470 0.002 0.000 0.233 49 S C 1.052 175.659 174.600 0.012 0.000 1.016 49 S CA 1.527 59.740 58.200 0.021 0.000 0.974 49 S CB -0.275 62.937 63.200 0.020 0.000 0.786 49 S HN 0.689 nan 8.310 nan 0.000 0.492 50 T N -2.809 111.751 114.554 0.009 0.000 2.883 50 T HA 0.443 4.795 4.350 0.002 0.000 0.301 50 T C -2.854 171.842 174.700 -0.006 0.000 1.158 50 T CA -1.893 60.207 62.100 -0.000 0.000 1.007 50 T CB 1.821 70.689 68.868 -0.000 0.000 1.186 50 T HN -0.304 nan 8.240 nan 0.000 0.499 51 P HA -0.122 nan 4.420 nan 0.000 0.214 51 P C 1.162 178.451 177.300 -0.017 0.000 1.163 51 P CA 1.377 64.462 63.100 -0.025 0.000 0.889 51 P CB -0.032 31.648 31.700 -0.035 0.000 0.790 52 D N -0.172 120.220 120.400 -0.013 0.000 2.116 52 D HA -0.190 4.451 4.640 0.002 0.000 0.193 52 D C 1.915 178.214 176.300 -0.002 0.000 0.998 52 D CA 1.793 55.787 54.000 -0.009 0.000 0.836 52 D CB -0.794 40.001 40.800 -0.008 0.000 0.951 52 D HN 0.148 nan 8.370 nan 0.000 0.449 53 A N 0.883 123.705 122.820 0.003 0.000 2.015 53 A HA -0.050 4.271 4.320 0.002 0.000 0.219 53 A C 2.572 180.167 177.584 0.018 0.000 1.163 53 A CA 0.832 52.876 52.037 0.012 0.000 0.646 53 A CB -0.457 18.553 19.000 0.017 0.000 0.806 53 A HN 0.146 nan 8.150 nan 0.000 0.448 54 V N -0.182 119.739 119.914 0.011 0.000 2.302 54 V HA -0.196 3.926 4.120 0.002 0.000 0.243 54 V C 2.593 178.692 176.094 0.008 0.000 1.036 54 V CA 1.745 64.054 62.300 0.015 0.000 1.020 54 V CB -0.584 31.239 31.823 -0.000 0.000 0.657 54 V HN 0.475 nan 8.190 nan 0.000 0.453 55 M N 0.671 120.269 119.600 -0.003 0.000 2.202 55 M HA -0.082 4.399 4.480 0.002 0.000 0.262 55 M C 2.176 178.475 176.300 -0.002 0.000 1.063 55 M CA 2.015 57.311 55.300 -0.006 0.000 1.097 55 M CB -1.763 30.829 32.600 -0.013 0.000 1.382 55 M HN 0.445 nan 8.290 nan 0.000 0.413 56 G N -0.039 108.761 108.800 0.001 0.000 2.494 56 G HA2 -0.117 3.844 3.960 0.002 0.000 0.216 56 G HA3 -0.117 3.844 3.960 0.002 0.000 0.216 56 G C 0.833 175.735 174.900 0.002 0.000 1.140 56 G CA -0.188 44.912 45.100 -0.000 0.000 0.801 56 G HN 0.429 nan 8.290 nan 0.000 0.536 57 N N 1.727 120.434 118.700 0.012 0.000 2.414 57 N HA 0.034 4.775 4.740 0.002 0.000 0.268 57 N C -1.121 174.387 175.510 -0.005 0.000 1.286 57 N CA -1.174 51.885 53.050 0.016 0.000 0.896 57 N CB 1.834 40.353 38.487 0.052 0.000 1.093 57 N HN 0.058 nan 8.380 nan 0.000 0.480 58 P HA -0.096 nan 4.420 nan 0.000 0.221 58 P C 0.827 178.068 177.300 -0.097 0.000 1.150 58 P CA 1.049 64.120 63.100 -0.048 0.000 0.800 58 P CB 0.474 32.146 31.700 -0.046 0.000 0.787 59 K N -0.262 120.036 120.400 -0.170 0.000 2.148 59 K HA -0.024 4.297 4.320 0.002 0.000 0.204 59 K C 2.045 178.432 176.600 -0.356 0.000 1.050 59 K CA 0.832 56.858 56.287 -0.436 0.000 0.942 59 K CB -0.363 31.679 32.500 -0.764 0.000 0.724 59 K HN 0.001 nan 8.250 nan 0.000 0.446 60 V N 1.379 121.272 119.914 -0.036 0.000 2.323 60 V HA -0.229 3.892 4.120 0.002 0.000 0.244 60 V C 1.922 178.059 176.094 0.071 0.000 1.041 60 V CA 1.672 64.056 62.300 0.140 0.000 1.025 60 V CB -0.243 31.643 31.823 0.106 0.000 0.656 60 V HN 0.242 nan 8.190 nan 0.000 0.451 61 K N 0.549 120.959 120.400 0.017 0.000 2.032 61 K HA -0.143 4.178 4.320 0.002 0.000 0.209 61 K C 2.189 178.796 176.600 0.012 0.000 1.048 61 K CA 1.730 58.021 56.287 0.007 0.000 0.927 61 K CB -0.527 31.968 32.500 -0.008 0.000 0.712 61 K HN 0.473 nan 8.250 nan 0.000 0.441 62 A N 0.076 122.897 122.820 0.001 0.000 2.014 62 A HA -0.159 4.162 4.320 0.002 0.000 0.218 62 A C 1.916 179.541 177.584 0.068 0.000 1.163 62 A CA 1.525 53.569 52.037 0.011 0.000 0.652 62 A CB -0.582 18.406 19.000 -0.021 0.000 0.808 62 A HN 0.377 nan 8.150 nan 0.000 0.449 63 H N -0.307 118.771 119.070 0.013 0.000 2.395 63 H HA 0.056 4.613 4.556 0.002 0.000 0.299 63 H C 2.143 177.526 175.328 0.093 0.000 1.070 63 H CA 1.534 57.647 56.048 0.109 0.000 1.356 63 H CB -0.444 29.485 29.762 0.278 0.000 1.401 63 H HN 0.323 nan 8.280 nan 0.000 0.524 64 G N 0.804 109.613 108.800 0.015 0.000 2.440 64 G HA2 -0.287 3.674 3.960 0.002 0.000 0.218 64 G HA3 -0.287 3.674 3.960 0.002 0.000 0.218 64 G C 1.770 176.647 174.900 -0.038 0.000 1.154 64 G CA 0.704 45.783 45.100 -0.035 0.000 0.767 64 G HN 0.300 nan 8.290 nan 0.000 0.552 65 K N 0.845 121.236 120.400 -0.014 0.000 2.097 65 K HA -0.058 4.264 4.320 0.002 0.000 0.205 65 K C 2.392 179.003 176.600 0.017 0.000 1.050 65 K CA 1.459 57.750 56.287 0.006 0.000 0.938 65 K CB -0.210 32.296 32.500 0.010 0.000 0.718 65 K HN 0.383 nan 8.250 nan 0.000 0.442 66 K N 0.276 120.668 120.400 -0.014 0.000 2.057 66 K HA -0.068 4.254 4.320 0.002 0.000 0.206 66 K C 2.033 178.630 176.600 -0.004 0.000 1.050 66 K CA 0.961 57.247 56.287 -0.002 0.000 0.935 66 K CB 0.030 32.533 32.500 0.004 0.000 0.715 66 K HN -0.106 nan 8.250 nan 0.000 0.439 67 V N 1.529 121.381 119.914 -0.104 0.000 2.261 67 V HA -0.248 3.873 4.120 0.002 0.000 0.246 67 V C 2.323 178.476 176.094 0.099 0.000 1.047 67 V CA 1.443 63.724 62.300 -0.031 0.000 1.015 67 V CB -0.317 31.430 31.823 -0.126 0.000 0.642 67 V HN 0.419 nan 8.190 nan 0.000 0.446 68 L N 0.169 121.450 121.223 0.096 0.000 2.201 68 L HA -0.082 4.259 4.340 0.002 0.000 0.212 68 L C 2.476 179.542 176.870 0.328 0.000 1.105 68 L CA 2.018 56.986 54.840 0.213 0.000 0.775 68 L CB -1.603 40.536 42.059 0.134 0.000 0.913 68 L HN 0.482 nan 8.230 nan 0.000 0.440 69 G N -0.309 108.617 108.800 0.210 0.000 2.511 69 G HA2 -0.306 3.655 3.960 0.002 0.000 0.216 69 G HA3 -0.306 3.655 3.960 0.002 0.000 0.216 69 G C 1.732 176.770 174.900 0.230 0.000 1.218 69 G CA 1.021 46.241 45.100 0.201 0.000 0.788 69 G HN 0.486 nan 8.290 nan 0.000 0.560 70 A N 0.220 123.167 122.820 0.211 0.000 1.940 70 A HA 0.005 4.327 4.320 0.002 0.000 0.219 70 A C 2.214 179.995 177.584 0.329 0.000 1.176 70 A CA 1.771 53.947 52.037 0.232 0.000 0.631 70 A CB -0.585 18.561 19.000 0.244 0.000 0.814 70 A HN 0.486 nan 8.150 nan 0.000 0.446 71 F N 0.593 120.655 119.950 0.187 0.000 2.075 71 F HA -0.163 4.365 4.527 0.002 0.000 0.297 71 F C 2.677 178.546 175.800 0.114 0.000 1.113 71 F CA 1.956 60.047 58.000 0.152 0.000 1.218 71 F CB -0.495 38.546 39.000 0.068 0.000 0.984 71 F HN 0.220 nan 8.300 nan 0.000 0.472 72 S N 0.224 116.182 115.700 0.431 0.000 2.372 72 S HA -0.266 4.205 4.470 0.002 0.000 0.227 72 S C 1.684 176.354 174.600 0.117 0.000 1.044 72 S CA 2.063 60.484 58.200 0.369 0.000 1.050 72 S CB -0.673 62.903 63.200 0.627 0.000 0.901 72 S HN 0.540 nan 8.310 nan 0.000 0.447 73 D N 0.238 120.707 120.400 0.115 0.000 2.219 73 D HA 0.017 4.658 4.640 0.002 0.000 0.205 73 D C 1.956 178.258 176.300 0.004 0.000 0.970 73 D CA 1.054 55.091 54.000 0.061 0.000 0.851 73 D CB -0.866 39.959 40.800 0.042 0.000 0.943 73 D HN 0.536 nan 8.370 nan 0.000 0.488 74 G N 0.339 109.083 108.800 -0.094 0.000 2.484 74 G HA2 -0.118 3.844 3.960 0.002 0.000 0.218 74 G HA3 -0.118 3.844 3.960 0.002 0.000 0.218 74 G C 1.535 176.351 174.900 -0.140 0.000 1.130 74 G CA -0.060 44.945 45.100 -0.159 0.000 0.784 74 G HN 0.268 nan 8.290 nan 0.000 0.543 75 L N 0.504 121.572 121.223 -0.257 0.000 2.551 75 L HA 0.118 4.459 4.340 0.002 0.000 0.228 75 L C 2.797 179.564 176.870 -0.172 0.000 1.153 75 L CA 0.481 55.139 54.840 -0.304 0.000 0.851 75 L CB 0.006 41.780 42.059 -0.475 0.000 0.959 75 L HN 0.307 nan 8.230 nan 0.000 0.451 76 A N -1.504 121.261 122.820 -0.092 0.000 2.267 76 A HA 0.024 4.346 4.320 0.002 0.000 0.213 76 A C 0.505 177.801 177.584 -0.479 0.000 1.192 76 A CA 0.229 52.133 52.037 -0.222 0.000 0.851 76 A CB -0.334 18.537 19.000 -0.215 0.000 0.881 76 A HN 0.483 nan 8.150 nan 0.000 0.494 77 H N -1.464 117.510 119.070 -0.160 0.000 2.676 77 H HA 0.295 4.852 4.556 0.002 0.000 0.238 77 H C 0.561 175.804 175.328 -0.141 0.000 1.276 77 H CA -0.627 55.331 56.048 -0.151 0.000 0.983 77 H CB 0.146 29.795 29.762 -0.189 0.000 2.000 77 H HN 0.152 nan 8.280 nan 0.000 0.584 78 L N 0.721 121.904 121.223 -0.067 0.000 2.447 78 L HA -0.096 4.245 4.340 0.002 0.000 0.225 78 L C 0.787 177.619 176.870 -0.062 0.000 1.148 78 L CA 1.512 56.299 54.840 -0.088 0.000 0.808 78 L CB -0.092 41.887 42.059 -0.133 0.000 0.928 78 L HN 0.427 nan 8.230 nan 0.000 0.448 79 D N -1.712 118.659 120.400 -0.049 0.000 2.369 79 D HA 0.060 4.702 4.640 0.002 0.000 0.211 79 D C 0.331 176.615 176.300 -0.027 0.000 1.077 79 D CA 0.240 54.217 54.000 -0.039 0.000 0.842 79 D CB 0.257 41.031 40.800 -0.045 0.000 0.947 79 D HN 0.225 nan 8.370 nan 0.000 0.509 80 N N 0.461 119.151 118.700 -0.018 0.000 2.725 80 N HA 0.060 4.801 4.740 0.002 0.000 0.225 80 N C 0.569 176.057 175.510 -0.037 0.000 1.465 80 N CA 0.002 53.036 53.050 -0.026 0.000 0.830 80 N CB -0.133 38.341 38.487 -0.021 0.000 1.460 80 N HN -0.162 nan 8.380 nan 0.000 0.538 81 L N -0.024 121.193 121.223 -0.011 0.000 2.141 81 L HA -0.016 4.325 4.340 0.002 0.000 0.209 81 L C 2.137 179.063 176.870 0.093 0.000 1.094 81 L CA 0.871 55.754 54.840 0.072 0.000 0.763 81 L CB -0.143 41.990 42.059 0.123 0.000 0.908 81 L HN 0.260 nan 8.230 nan 0.000 0.437 82 K N 0.583 120.976 120.400 -0.011 0.000 1.991 82 K HA -0.142 4.179 4.320 0.002 0.000 0.212 82 K C 2.042 178.619 176.600 -0.040 0.000 1.049 82 K CA 1.721 57.959 56.287 -0.082 0.000 0.932 82 K CB -0.696 31.648 32.500 -0.259 0.000 0.717 82 K HN 0.299 nan 8.250 nan 0.000 0.441 83 G N -1.204 107.556 108.800 -0.067 0.000 2.448 83 G HA2 -0.170 3.791 3.960 0.002 0.000 0.218 83 G HA3 -0.170 3.791 3.960 0.002 0.000 0.218 83 G C 1.332 176.147 174.900 -0.141 0.000 1.135 83 G CA 1.210 46.271 45.100 -0.064 0.000 0.784 83 G HN 0.316 nan 8.290 nan 0.000 0.543 84 T N 0.626 115.030 114.554 -0.251 0.000 2.857 84 T HA 0.001 4.352 4.350 0.002 0.000 0.266 84 T C 1.411 175.740 174.700 -0.619 0.000 1.048 84 T CA 0.637 62.399 62.100 -0.564 0.000 1.139 84 T CB -0.230 68.112 68.868 -0.877 0.000 0.874 84 T HN 0.306 nan 8.240 nan 0.000 0.455 85 F N 0.538 120.426 119.950 -0.104 0.000 2.647 85 F HA 0.544 5.072 4.527 0.002 0.000 0.300 85 F C 1.984 177.782 175.800 -0.005 0.000 1.106 85 F CA -0.648 57.310 58.000 -0.070 0.000 1.313 85 F CB -0.272 38.666 39.000 -0.104 0.000 1.007 85 F HN 0.066 nan 8.300 nan 0.000 0.536 86 A N 0.402 123.302 122.820 0.133 0.000 1.873 86 A HA -0.215 4.106 4.320 0.002 0.000 0.218 86 A C 2.283 179.932 177.584 0.110 0.000 1.193 86 A CA 2.663 54.787 52.037 0.146 0.000 0.629 86 A CB -1.149 17.915 19.000 0.108 0.000 0.826 86 A HN 0.341 nan 8.150 nan 0.000 0.447 87 T N -0.292 114.304 114.554 0.071 0.000 2.821 87 T HA -0.081 4.271 4.350 0.002 0.000 0.267 87 T C 1.753 176.510 174.700 0.095 0.000 1.046 87 T CA 1.303 63.438 62.100 0.057 0.000 1.139 87 T CB -0.303 68.581 68.868 0.026 0.000 0.871 87 T HN 0.187 nan 8.240 nan 0.000 0.454 88 L N 1.314 122.629 121.223 0.153 0.000 2.093 88 L HA 0.055 4.396 4.340 0.002 0.000 0.208 88 L C 2.703 179.756 176.870 0.304 0.000 1.085 88 L CA 1.335 56.328 54.840 0.255 0.000 0.755 88 L CB -1.068 41.179 42.059 0.313 0.000 0.904 88 L HN 0.231 nan 8.230 nan 0.000 0.435 89 S N -0.793 115.033 115.700 0.210 0.000 2.356 89 S HA -0.193 4.279 4.470 0.002 0.000 0.223 89 S C 1.828 176.490 174.600 0.103 0.000 1.032 89 S CA 1.487 59.812 58.200 0.208 0.000 1.005 89 S CB -0.158 63.172 63.200 0.217 0.000 0.867 89 S HN 0.607 nan 8.310 nan 0.000 0.449 90 E N 0.468 120.692 120.200 0.040 0.000 2.106 90 E HA -0.132 4.219 4.350 0.002 0.000 0.192 90 E C 2.138 178.687 176.600 -0.084 0.000 0.984 90 E CA 1.150 57.514 56.400 -0.061 0.000 0.806 90 E CB -0.319 29.360 29.700 -0.035 0.000 0.750 90 E HN 0.447 nan 8.360 nan 0.000 0.458 91 L N 0.675 121.890 121.223 -0.014 0.000 2.017 91 L HA -0.190 4.152 4.340 0.002 0.000 0.208 91 L C 2.111 178.907 176.870 -0.124 0.000 1.073 91 L CA 1.946 56.746 54.840 -0.067 0.000 0.745 91 L CB -0.292 41.742 42.059 -0.041 0.000 0.894 91 L HN 0.059 nan 8.230 nan 0.000 0.432 92 H N -2.106 116.955 119.070 -0.015 0.000 2.387 92 H HA -0.188 4.370 4.556 0.002 0.000 0.299 92 H C 2.342 177.628 175.328 -0.070 0.000 1.090 92 H CA 1.906 58.003 56.048 0.081 0.000 1.332 92 H CB -0.361 29.635 29.762 0.390 0.000 1.386 92 H HN 0.568 nan 8.280 nan 0.000 0.516 93 C N 0.428 119.534 119.300 -0.323 0.000 2.610 93 C HA -0.104 4.357 4.460 0.002 0.000 0.285 93 C C 2.263 177.010 174.990 -0.406 0.000 1.267 93 C CA 1.169 59.742 59.018 -0.742 0.000 1.716 93 C CB -0.513 26.510 27.740 -1.196 0.000 2.117 93 C HN 0.577 nan 8.230 nan 0.000 0.481 94 D N 0.046 120.244 120.400 -0.337 0.000 2.224 94 D HA -0.046 4.596 4.640 0.002 0.000 0.205 94 D C 2.020 178.110 176.300 -0.350 0.000 0.965 94 D CA 1.222 55.071 54.000 -0.252 0.000 0.852 94 D CB -0.179 40.537 40.800 -0.140 0.000 0.947 94 D HN 0.471 nan 8.370 nan 0.000 0.494 95 K N -0.530 119.652 120.400 -0.362 0.000 2.344 95 K HA 0.286 4.608 4.320 0.002 0.000 0.200 95 K C 1.997 178.373 176.600 -0.373 0.000 1.132 95 K CA 0.085 56.194 56.287 -0.298 0.000 0.935 95 K CB 0.240 32.644 32.500 -0.160 0.000 1.089 95 K HN -0.021 nan 8.250 nan 0.000 0.496 96 L N 0.198 121.217 121.223 -0.340 0.000 2.375 96 L HA 0.077 4.418 4.340 0.002 0.000 0.215 96 L C -0.285 176.537 176.870 -0.081 0.000 1.108 96 L CA 0.202 54.924 54.840 -0.197 0.000 0.830 96 L CB -0.371 41.569 42.059 -0.199 0.000 0.959 96 L HN 0.437 nan 8.230 nan 0.000 0.457 97 H N -0.462 118.653 119.070 0.074 0.000 2.756 97 H HA -0.101 4.456 4.556 0.002 0.000 0.315 97 H C -0.437 175.023 175.328 0.220 0.000 1.210 97 H CA 0.143 56.277 56.048 0.143 0.000 1.150 97 H CB -2.046 27.796 29.762 0.133 0.000 1.463 97 H HN 0.040 nan 8.280 nan 0.000 0.427 98 V N 1.402 121.429 119.914 0.187 0.000 2.383 98 V HA 0.078 4.199 4.120 0.002 0.000 0.275 98 V C 0.905 176.984 176.094 -0.024 0.000 1.036 98 V CA -0.654 61.585 62.300 -0.101 0.000 0.889 98 V CB 1.950 33.586 31.823 -0.312 0.000 0.985 98 V HN 0.314 nan 8.190 nan 0.000 0.459 99 D N 7.094 127.478 120.400 -0.027 0.000 2.417 99 D HA 0.154 4.796 4.640 0.002 0.000 0.250 99 D C -1.608 174.381 176.300 -0.520 0.000 1.166 99 D CA -1.876 52.040 54.000 -0.141 0.000 0.881 99 D CB 1.853 42.665 40.800 0.020 0.000 1.164 99 D HN 0.212 nan 8.370 nan 0.000 0.467 100 P HA -0.141 nan 4.420 nan 0.000 0.223 100 P C 0.857 177.865 177.300 -0.488 0.000 1.144 100 P CA 0.796 63.412 63.100 -0.806 0.000 0.783 100 P CB 0.274 31.676 31.700 -0.497 0.000 0.771 101 E N 0.302 120.317 120.200 -0.307 0.000 2.153 101 E HA -0.188 4.163 4.350 0.002 0.000 0.194 101 E C 1.530 178.038 176.600 -0.154 0.000 0.988 101 E CA 1.457 57.765 56.400 -0.154 0.000 0.811 101 E CB -1.071 28.588 29.700 -0.069 0.000 0.746 101 E HN 0.263 nan 8.360 nan 0.000 0.466 102 N N -0.977 117.571 118.700 -0.254 0.000 2.205 102 N HA -0.144 4.597 4.740 0.002 0.000 0.186 102 N C 1.133 176.572 175.510 -0.118 0.000 1.015 102 N CA 1.236 54.166 53.050 -0.199 0.000 0.862 102 N CB -0.194 38.123 38.487 -0.284 0.000 0.986 102 N HN 0.144 nan 8.380 nan 0.000 0.429 103 F N 0.980 120.877 119.950 -0.088 0.000 2.171 103 F HA -0.025 4.503 4.527 0.002 0.000 0.300 103 F C 2.239 177.993 175.800 -0.076 0.000 1.090 103 F CA 0.860 58.797 58.000 -0.105 0.000 1.293 103 F CB -0.604 38.302 39.000 -0.157 0.000 1.013 103 F HN -0.069 nan 8.300 nan 0.000 0.486 104 R N 0.039 120.588 120.500 0.081 0.000 2.075 104 R HA -0.058 4.283 4.340 0.002 0.000 0.232 104 R C 2.292 178.587 176.300 -0.008 0.000 1.126 104 R CA 0.923 57.041 56.100 0.031 0.000 0.963 104 R CB -0.615 29.686 30.300 0.001 0.000 0.858 104 R HN 0.261 nan 8.270 nan 0.000 0.435 105 L N 0.257 121.438 121.223 -0.069 0.000 2.012 105 L HA -0.208 4.133 4.340 0.002 0.000 0.210 105 L C 2.334 179.187 176.870 -0.029 0.000 1.073 105 L CA 0.979 55.723 54.840 -0.162 0.000 0.748 105 L CB -0.491 41.374 42.059 -0.324 0.000 0.891 105 L HN 0.218 nan 8.230 nan 0.000 0.431 106 L N 0.259 121.494 121.223 0.020 0.000 2.046 106 L HA -0.084 4.257 4.340 0.002 0.000 0.208 106 L C 2.392 179.278 176.870 0.027 0.000 1.077 106 L CA 2.080 56.947 54.840 0.045 0.000 0.747 106 L CB -1.055 41.044 42.059 0.068 0.000 0.896 106 L HN 0.154 nan 8.230 nan 0.000 0.432 107 G N -0.490 108.332 108.800 0.038 0.000 2.529 107 G HA2 -0.383 3.578 3.960 0.002 0.000 0.219 107 G HA3 -0.383 3.578 3.960 0.002 0.000 0.219 107 G C 1.471 176.407 174.900 0.060 0.000 1.177 107 G CA 1.101 46.230 45.100 0.047 0.000 0.773 107 G HN 0.468 nan 8.290 nan 0.000 0.573 108 N N 0.128 118.867 118.700 0.065 0.000 2.142 108 N HA -0.074 4.668 4.740 0.002 0.000 0.186 108 N C 2.356 177.920 175.510 0.089 0.000 1.023 108 N CA 1.014 54.116 53.050 0.087 0.000 0.852 108 N CB -0.545 37.993 38.487 0.085 0.000 0.998 108 N HN 0.199 nan 8.380 nan 0.000 0.424 109 V N 1.488 121.455 119.914 0.089 0.000 2.295 109 V HA -0.193 3.928 4.120 0.002 0.000 0.246 109 V C 2.390 178.496 176.094 0.021 0.000 1.049 109 V CA 1.071 63.416 62.300 0.074 0.000 1.024 109 V CB -0.556 31.324 31.823 0.096 0.000 0.648 109 V HN 0.205 nan 8.190 nan 0.000 0.447 110 L N 0.233 121.455 121.223 -0.003 0.000 1.990 110 L HA -0.179 4.162 4.340 0.002 0.000 0.213 110 L C 2.384 179.228 176.870 -0.043 0.000 1.072 110 L CA 2.106 56.916 54.840 -0.050 0.000 0.755 110 L CB -0.718 41.268 42.059 -0.122 0.000 0.889 110 L HN 0.159 nan 8.230 nan 0.000 0.432 111 V N -1.162 118.764 119.914 0.021 0.000 2.392 111 V HA -0.364 3.757 4.120 0.002 0.000 0.249 111 V C 2.631 178.688 176.094 -0.060 0.000 1.059 111 V CA 1.867 64.191 62.300 0.040 0.000 1.051 111 V CB -0.965 30.981 31.823 0.205 0.000 0.658 111 V HN 0.669 nan 8.190 nan 0.000 0.455 112 C N -0.989 118.308 119.300 -0.005 0.000 2.457 112 C HA -0.056 4.406 4.460 0.002 0.000 0.278 112 C C 2.741 177.711 174.990 -0.033 0.000 1.309 112 C CA 0.538 59.550 59.018 -0.010 0.000 1.735 112 C CB -0.697 27.048 27.740 0.008 0.000 1.992 112 C HN 0.440 nan 8.230 nan 0.000 0.493 113 V N 1.042 120.939 119.914 -0.027 0.000 2.295 113 V HA -0.208 3.913 4.120 0.002 0.000 0.246 113 V C 2.349 178.466 176.094 0.039 0.000 1.049 113 V CA 1.829 64.165 62.300 0.060 0.000 1.024 113 V CB -0.568 31.270 31.823 0.024 0.000 0.648 113 V HN 0.547 nan 8.190 nan 0.000 0.447 114 L N 0.011 121.112 121.223 -0.203 0.000 2.046 114 L HA -0.180 4.161 4.340 0.002 0.000 0.208 114 L C 2.703 179.279 176.870 -0.490 0.000 1.077 114 L CA 1.647 56.265 54.840 -0.370 0.000 0.747 114 L CB -0.794 40.856 42.059 -0.682 0.000 0.896 114 L HN 0.367 nan 8.230 nan 0.000 0.432 115 A N -0.780 121.630 122.820 -0.684 0.000 1.898 115 A HA -0.283 4.038 4.320 0.002 0.000 0.216 115 A C 2.141 179.738 177.584 0.021 0.000 1.181 115 A CA 1.790 53.645 52.037 -0.303 0.000 0.620 115 A CB -0.779 18.202 19.000 -0.031 0.000 0.819 115 A HN 0.486 nan 8.150 nan 0.000 0.442 116 H N -0.554 118.471 119.070 -0.075 0.000 2.319 116 H HA -0.167 4.391 4.556 0.002 0.000 0.299 116 H C 2.000 177.252 175.328 -0.127 0.000 1.092 116 H CA 2.301 58.307 56.048 -0.069 0.000 1.302 116 H CB -0.411 29.317 29.762 -0.058 0.000 1.373 116 H HN 0.651 nan 8.280 nan 0.000 0.497 117 H N -1.535 117.388 119.070 -0.246 0.000 2.307 117 H HA -0.084 4.474 4.556 0.002 0.000 0.303 117 H C 1.429 176.483 175.328 -0.457 0.000 1.073 117 H CA 1.586 57.376 56.048 -0.431 0.000 1.338 117 H CB -0.176 29.297 29.762 -0.482 0.000 1.389 117 H HN 0.375 nan 8.280 nan 0.000 0.503 118 F N 0.421 120.367 119.950 -0.007 0.000 2.727 118 F HA 0.163 4.691 4.527 0.002 0.000 0.302 118 F C 1.973 177.806 175.800 0.056 0.000 1.097 118 F CA 0.322 58.339 58.000 0.027 0.000 1.330 118 F CB -0.005 39.038 39.000 0.072 0.000 1.084 118 F HN 0.225 nan 8.300 nan 0.000 0.578 119 G N 2.112 111.006 108.800 0.156 0.000 2.686 119 G HA2 -0.486 3.475 3.960 0.002 0.000 0.359 119 G HA3 -0.486 3.475 3.960 0.002 0.000 0.359 119 G C 1.657 176.671 174.900 0.190 0.000 1.222 119 G CA 1.332 46.510 45.100 0.131 0.000 0.956 119 G HN 0.384 nan 8.290 nan 0.000 0.565 120 K N 0.331 120.813 120.400 0.136 0.000 2.071 120 K HA -0.266 4.056 4.320 0.002 0.000 0.217 120 K C 2.206 178.896 176.600 0.150 0.000 1.054 120 K CA 2.187 58.547 56.287 0.121 0.000 0.937 120 K CB -0.504 32.049 32.500 0.088 0.000 0.719 120 K HN 0.631 nan 8.250 nan 0.000 0.454 121 E N 0.198 120.517 120.200 0.197 0.000 2.209 121 E HA -0.134 4.217 4.350 0.002 0.000 0.196 121 E C 0.103 176.825 176.600 0.204 0.000 0.993 121 E CA 0.498 57.017 56.400 0.198 0.000 0.819 121 E CB -0.054 29.810 29.700 0.274 0.000 0.745 121 E HN 0.249 nan 8.360 nan 0.000 0.477 122 F N 2.091 122.098 119.950 0.096 0.000 2.605 122 F HA 0.093 4.621 4.527 0.002 0.000 0.352 122 F C 0.243 176.078 175.800 0.059 0.000 1.236 122 F CA -0.373 57.661 58.000 0.057 0.000 1.267 122 F CB -0.310 38.742 39.000 0.088 0.000 1.632 122 F HN -0.205 nan 8.300 nan 0.000 0.639 123 T N 2.043 116.523 114.554 -0.123 0.000 2.828 123 T HA 0.239 4.591 4.350 0.002 0.000 0.290 123 T C -1.604 172.971 174.700 -0.209 0.000 1.019 123 T CA -1.543 60.494 62.100 -0.106 0.000 1.031 123 T CB 1.320 70.155 68.868 -0.054 0.000 1.001 123 T HN 0.181 nan 8.240 nan 0.000 0.531 124 P HA -0.071 nan 4.420 nan 0.000 0.216 124 P C -1.423 175.808 177.300 -0.115 0.000 1.157 124 P CA 1.538 64.582 63.100 -0.094 0.000 0.880 124 P CB -1.161 30.517 31.700 -0.036 0.000 0.791 125 P HA -0.066 nan 4.420 nan 0.000 0.219 125 P C 1.552 178.788 177.300 -0.107 0.000 1.150 125 P CA 0.993 64.045 63.100 -0.079 0.000 0.814 125 P CB -0.440 31.228 31.700 -0.054 0.000 0.787 126 V N 0.207 120.018 119.914 -0.173 0.000 2.453 126 V HA -0.220 3.902 4.120 0.002 0.000 0.247 126 V C 2.819 178.749 176.094 -0.272 0.000 1.048 126 V CA 1.747 63.936 62.300 -0.184 0.000 1.049 126 V CB -1.271 30.430 31.823 -0.204 0.000 0.672 126 V HN 0.169 nan 8.190 nan 0.000 0.457 127 Q N 0.412 119.884 119.800 -0.547 0.000 2.084 127 Q HA -0.229 4.112 4.340 0.002 0.000 0.202 127 Q C 2.256 178.236 176.000 -0.034 0.000 0.978 127 Q CA 2.092 57.661 55.803 -0.390 0.000 0.844 127 Q CB -0.308 28.240 28.738 -0.318 0.000 0.898 127 Q HN 0.598 nan 8.270 nan 0.000 0.426 128 A N 0.946 123.735 122.820 -0.051 0.000 1.917 128 A HA -0.193 4.128 4.320 0.002 0.000 0.219 128 A C 2.311 179.896 177.584 0.002 0.000 1.182 128 A CA 1.999 54.032 52.037 -0.007 0.000 0.633 128 A CB -1.103 17.882 19.000 -0.025 0.000 0.819 128 A HN 0.602 nan 8.150 nan 0.000 0.448 129 A N -1.991 120.816 122.820 -0.022 0.000 1.930 129 A HA -0.041 4.280 4.320 0.002 0.000 0.217 129 A C 2.083 179.614 177.584 -0.088 0.000 1.175 129 A CA 1.460 53.452 52.037 -0.075 0.000 0.627 129 A CB -0.718 18.213 19.000 -0.115 0.000 0.815 129 A HN 0.589 nan 8.150 nan 0.000 0.443 130 Y N 0.163 120.479 120.300 0.026 0.000 2.293 130 Y HA -0.176 4.375 4.550 0.002 0.000 0.291 130 Y C 2.813 178.777 175.900 0.108 0.000 1.137 130 Y CA 1.643 59.811 58.100 0.113 0.000 1.202 130 Y CB 0.028 38.646 38.460 0.262 0.000 0.990 130 Y HN 0.319 nan 8.280 nan 0.000 0.537 131 Q N 0.446 120.367 119.800 0.202 0.000 2.124 131 Q HA -0.189 4.152 4.340 0.002 0.000 0.202 131 Q C 1.987 178.035 176.000 0.081 0.000 0.977 131 Q CA 1.344 57.232 55.803 0.142 0.000 0.850 131 Q CB -0.267 28.536 28.738 0.107 0.000 0.901 131 Q HN 0.511 nan 8.270 nan 0.000 0.429 132 K N 0.057 120.479 120.400 0.037 0.000 2.097 132 K HA -0.073 4.248 4.320 0.002 0.000 0.206 132 K C 2.189 178.780 176.600 -0.014 0.000 1.049 132 K CA 1.058 57.346 56.287 0.003 0.000 0.933 132 K CB 0.035 32.519 32.500 -0.028 0.000 0.717 132 K HN 0.003 nan 8.250 nan 0.000 0.442 133 V N 1.331 121.224 119.914 -0.035 0.000 2.323 133 V HA -0.209 3.912 4.120 0.002 0.000 0.244 133 V C 2.414 178.525 176.094 0.028 0.000 1.041 133 V CA 1.753 64.014 62.300 -0.065 0.000 1.025 133 V CB -0.481 31.238 31.823 -0.173 0.000 0.656 133 V HN 0.215 nan 8.190 nan 0.000 0.451 134 V N -0.251 119.743 119.914 0.133 0.000 2.343 134 V HA -0.185 3.936 4.120 0.002 0.000 0.247 134 V C 2.491 178.632 176.094 0.077 0.000 1.051 134 V CA 2.039 64.442 62.300 0.171 0.000 1.036 134 V CB -1.480 30.455 31.823 0.186 0.000 0.654 134 V HN 0.382 nan 8.190 nan 0.000 0.451 135 A N 1.470 124.323 122.820 0.055 0.000 1.858 135 A HA 0.038 4.359 4.320 0.002 0.000 0.216 135 A C 2.470 180.055 177.584 0.001 0.000 1.190 135 A CA 2.213 54.268 52.037 0.030 0.000 0.617 135 A CB -1.669 17.349 19.000 0.030 0.000 0.827 135 A HN 0.747 nan 8.150 nan 0.000 0.443 136 G N -0.459 108.334 108.800 -0.011 0.000 2.491 136 G HA2 -0.196 3.766 3.960 0.002 0.000 0.218 136 G HA3 -0.196 3.766 3.960 0.002 0.000 0.218 136 G C 1.545 176.403 174.900 -0.069 0.000 1.180 136 G CA 1.472 46.551 45.100 -0.034 0.000 0.774 136 G HN 0.343 nan 8.290 nan 0.000 0.562 137 V N 1.599 121.450 119.914 -0.105 0.000 2.295 137 V HA -0.145 3.976 4.120 0.002 0.000 0.246 137 V C 3.357 179.266 176.094 -0.308 0.000 1.049 137 V CA 2.114 64.258 62.300 -0.259 0.000 1.024 137 V CB -0.977 30.695 31.823 -0.253 0.000 0.648 137 V HN 0.508 nan 8.190 nan 0.000 0.447 138 A N 0.088 122.817 122.820 -0.152 0.000 1.883 138 A HA -0.273 4.048 4.320 0.002 0.000 0.217 138 A C 2.120 179.672 177.584 -0.054 0.000 1.186 138 A CA 2.212 54.201 52.037 -0.081 0.000 0.624 138 A CB -0.782 18.243 19.000 0.040 0.000 0.822 138 A HN 0.652 nan 8.150 nan 0.000 0.444 139 N N 0.006 118.684 118.700 -0.037 0.000 2.120 139 N HA -0.146 4.595 4.740 0.002 0.000 0.188 139 N C 2.040 177.557 175.510 0.013 0.000 1.024 139 N CA 1.333 54.384 53.050 0.001 0.000 0.852 139 N CB -0.259 38.229 38.487 0.003 0.000 1.003 139 N HN 0.498 nan 8.380 nan 0.000 0.424 140 A N 1.547 124.342 122.820 -0.041 0.000 1.902 140 A HA -0.061 4.260 4.320 0.002 0.000 0.217 140 A C 2.275 179.872 177.584 0.023 0.000 1.181 140 A CA 0.884 52.926 52.037 0.009 0.000 0.623 140 A CB -0.708 18.324 19.000 0.052 0.000 0.818 140 A HN 0.184 nan 8.150 nan 0.000 0.443 141 L N -0.971 120.127 121.223 -0.208 0.000 2.201 141 L HA -0.151 4.190 4.340 0.002 0.000 0.212 141 L C 2.831 179.755 176.870 0.091 0.000 1.105 141 L CA 0.899 55.562 54.840 -0.296 0.000 0.775 141 L CB -0.223 41.199 42.059 -1.062 0.000 0.913 141 L HN 0.453 nan 8.230 nan 0.000 0.440 142 A N -1.800 121.102 122.820 0.136 0.000 2.123 142 A HA -0.179 4.142 4.320 0.002 0.000 0.214 142 A C 2.127 179.886 177.584 0.293 0.000 1.152 142 A CA 0.503 52.629 52.037 0.149 0.000 0.728 142 A CB -0.744 18.267 19.000 0.019 0.000 0.814 142 A HN 0.508 nan 8.150 nan 0.000 0.464 143 H N 0.663 119.832 119.070 0.166 0.000 2.357 143 H HA -0.129 4.429 4.556 0.002 0.000 0.296 143 H C 0.594 176.025 175.328 0.172 0.000 1.108 143 H CA 1.798 57.928 56.048 0.136 0.000 1.273 143 H CB 0.111 29.927 29.762 0.089 0.000 1.367 143 H HN 0.234 nan 8.280 nan 0.000 0.498 144 K N 0.554 120.960 120.400 0.010 0.000 2.437 144 K HA 0.032 4.353 4.320 0.002 0.000 0.198 144 K C -0.081 176.521 176.600 0.004 0.000 1.024 144 K CA -0.167 56.055 56.287 -0.109 0.000 1.148 144 K CB -0.194 32.263 32.500 -0.072 0.000 0.860 144 K HN 0.341 nan 8.250 nan 0.000 0.515 145 Y N 0.000 120.291 120.300 -0.015 0.000 2.660 145 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 145 Y CA 0.000 58.114 58.100 0.023 0.000 1.940 145 Y CB 0.000 38.495 38.460 0.057 0.000 1.050 145 Y HN 0.000 nan 8.280 nan 0.000 0.758