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 2xqr_1_L DATA FIRST_RESID 2 DATA SEQUENCE NLVETTcKNT PNYQLcLKTL LSDKRSATGD ITTLALIMVD AIKAKANQAA DATA SEQUENCE VTISKLRHSN PPAAWKGPLK NcAFSYKVIL TASLPEAIEA LTKGDPKFAE DATA SEQUENCE DGMVGSSGDA QEcEEYFKGS KSPFSALNIA VHELSDVGRA IVRNLL 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.522 175.510 0.021 0.000 1.280 2 N CA 0.000 53.062 53.050 0.020 0.000 0.885 2 N CB 0.000 38.504 38.487 0.028 0.000 1.341 3 L N 0.158 121.389 121.223 0.012 0.000 2.201 3 L HA 0.187 4.527 4.340 -0.000 0.000 0.212 3 L C 1.476 178.353 176.870 0.011 0.000 1.105 3 L CA 1.408 56.254 54.840 0.011 0.000 0.775 3 L CB -0.212 41.850 42.059 0.005 0.000 0.913 3 L HN 0.132 nan 8.230 nan 0.000 0.440 4 V N -0.293 119.624 119.914 0.005 0.000 2.358 4 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 4 V C 2.590 178.688 176.094 0.008 0.000 1.047 4 V CA 1.628 63.923 62.300 -0.008 0.000 1.035 4 V CB -0.540 31.268 31.823 -0.025 0.000 0.658 4 V HN 0.445 nan 8.190 nan 0.000 0.452 5 E N 0.662 120.887 120.200 0.042 0.000 2.077 5 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 5 E C 2.360 179.051 176.600 0.151 0.000 0.989 5 E CA 2.085 58.559 56.400 0.123 0.000 0.800 5 E CB -0.674 29.099 29.700 0.121 0.000 0.746 5 E HN 0.794 nan 8.360 nan 0.000 0.452 6 T N -0.873 113.731 114.554 0.083 0.000 2.904 6 T HA -0.042 4.308 4.350 -0.000 0.000 0.267 6 T C 2.073 176.808 174.700 0.059 0.000 1.059 6 T CA 1.441 63.580 62.100 0.065 0.000 1.137 6 T CB -0.489 68.401 68.868 0.037 0.000 0.879 6 T HN -0.017 nan 8.240 nan 0.000 0.467 7 T N 1.292 115.872 114.554 0.043 0.000 2.777 7 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 7 T C 2.167 176.890 174.700 0.039 0.000 1.040 7 T CA 1.151 63.268 62.100 0.028 0.000 1.141 7 T CB -0.740 68.133 68.868 0.008 0.000 0.868 7 T HN 0.473 nan 8.240 nan 0.000 0.444 8 c N 1.334 119.962 118.600 0.046 0.000 2.456 8 c HA 0.117 4.687 4.570 -0.000 0.000 0.279 8 c C 2.601 176.827 174.090 0.228 0.000 1.427 8 c CA 0.039 56.396 56.329 0.047 0.000 1.778 8 c CB -0.823 41.602 42.510 -0.141 0.000 1.842 8 c HN 0.546 nan 8.230 nan 0.000 0.531 9 K N 1.044 121.597 120.400 0.255 0.000 2.097 9 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 9 K C 0.572 177.232 176.600 0.099 0.000 1.050 9 K CA 1.038 57.442 56.287 0.194 0.000 0.938 9 K CB -0.209 32.346 32.500 0.092 0.000 0.718 9 K HN 0.615 nan 8.250 nan 0.000 0.442 10 N N 1.336 120.078 118.700 0.070 0.000 3.052 10 N HA -0.000 4.740 4.740 -0.000 0.000 0.302 10 N C -0.996 174.534 175.510 0.033 0.000 1.332 10 N CA -0.173 52.900 53.050 0.039 0.000 1.129 10 N CB 0.643 39.144 38.487 0.023 0.000 1.436 10 N HN 0.149 nan 8.380 nan 0.000 0.536 11 T N -4.202 110.380 114.554 0.048 0.000 2.896 11 T HA 0.359 4.709 4.350 -0.000 0.000 0.297 11 T C -2.222 172.498 174.700 0.034 0.000 1.108 11 T CA -1.752 60.365 62.100 0.028 0.000 1.004 11 T CB 1.917 70.796 68.868 0.018 0.000 1.159 11 T HN -0.256 nan 8.240 nan 0.000 0.499 12 P HA 0.109 nan 4.420 nan 0.000 0.225 12 P C 0.072 177.391 177.300 0.031 0.000 1.148 12 P CA 0.745 63.854 63.100 0.014 0.000 0.779 12 P CB 0.128 31.822 31.700 -0.010 0.000 0.780 13 N N -1.395 117.327 118.700 0.038 0.000 2.675 13 N HA 0.021 4.761 4.740 -0.000 0.000 0.254 13 N C 0.108 175.661 175.510 0.072 0.000 1.224 13 N CA -0.542 52.539 53.050 0.052 0.000 0.777 13 N CB 0.163 38.662 38.487 0.020 0.000 1.256 13 N HN -0.160 nan 8.380 nan 0.000 0.531 14 Y N 2.762 123.058 120.300 -0.007 0.000 2.114 14 Y HA -0.247 4.303 4.550 -0.000 0.000 0.282 14 Y C 1.804 177.701 175.900 -0.005 0.000 1.165 14 Y CA 2.029 60.126 58.100 -0.006 0.000 1.148 14 Y CB 0.371 38.828 38.460 -0.005 0.000 0.972 14 Y HN 0.465 nan 8.280 nan 0.000 0.504 15 Q N -0.180 119.641 119.800 0.036 0.000 2.016 15 Q HA -0.176 4.164 4.340 -0.000 0.000 0.200 15 Q C 2.380 178.318 176.000 -0.104 0.000 0.978 15 Q CA 1.582 57.352 55.803 -0.056 0.000 0.833 15 Q CB -1.060 27.711 28.738 0.054 0.000 0.895 15 Q HN 0.534 nan 8.270 nan 0.000 0.427 16 L N 0.761 121.954 121.223 -0.051 0.000 2.012 16 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 16 L C 2.565 179.387 176.870 -0.081 0.000 1.073 16 L CA 1.821 56.631 54.840 -0.049 0.000 0.748 16 L CB -1.137 40.908 42.059 -0.023 0.000 0.891 16 L HN 0.380 nan 8.230 nan 0.000 0.431 17 c N -1.040 117.498 118.600 -0.103 0.000 2.413 17 c HA -0.184 4.386 4.570 -0.000 0.000 0.276 17 c C 2.769 176.758 174.090 -0.169 0.000 1.236 17 c CA 1.206 57.462 56.329 -0.122 0.000 1.735 17 c CB -1.136 41.301 42.510 -0.121 0.000 2.031 17 c HN 0.638 nan 8.230 nan 0.000 0.474 18 L N 1.085 122.142 121.223 -0.276 0.000 2.056 18 L HA -0.034 4.306 4.340 -0.000 0.000 0.207 18 L C 2.568 179.345 176.870 -0.155 0.000 1.078 18 L CA 1.882 56.553 54.840 -0.282 0.000 0.749 18 L CB -0.762 41.015 42.059 -0.471 0.000 0.901 18 L HN 0.324 nan 8.230 nan 0.000 0.433 19 K N -1.422 118.905 120.400 -0.122 0.000 2.026 19 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 19 K C 1.886 178.450 176.600 -0.059 0.000 1.048 19 K CA 1.966 58.209 56.287 -0.072 0.000 0.929 19 K CB -0.426 32.043 32.500 -0.051 0.000 0.713 19 K HN 0.350 nan 8.250 nan 0.000 0.439 20 T N 1.898 116.415 114.554 -0.062 0.000 2.708 20 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 20 T C 1.874 176.547 174.700 -0.045 0.000 1.037 20 T CA 1.097 63.170 62.100 -0.046 0.000 1.146 20 T CB -0.177 68.665 68.868 -0.043 0.000 0.865 20 T HN 0.100 nan 8.240 nan 0.000 0.435 21 L N 0.365 121.554 121.223 -0.056 0.000 2.156 21 L HA 0.082 4.422 4.340 -0.000 0.000 0.208 21 L C 2.342 179.187 176.870 -0.042 0.000 1.095 21 L CA 0.816 55.627 54.840 -0.048 0.000 0.770 21 L CB -0.499 41.527 42.059 -0.056 0.000 0.914 21 L HN 0.241 nan 8.230 nan 0.000 0.439 22 L N -1.135 120.059 121.223 -0.048 0.000 2.291 22 L HA -0.074 4.266 4.340 -0.000 0.000 0.214 22 L C 2.311 179.164 176.870 -0.028 0.000 1.120 22 L CA 0.486 55.304 54.840 -0.038 0.000 0.799 22 L CB -0.276 41.758 42.059 -0.042 0.000 0.925 22 L HN 0.165 nan 8.230 nan 0.000 0.446 23 S N -1.450 114.233 115.700 -0.029 0.000 2.561 23 S HA -0.042 4.428 4.470 -0.000 0.000 0.225 23 S C 0.559 175.148 174.600 -0.019 0.000 0.977 23 S CA 0.393 58.580 58.200 -0.022 0.000 0.926 23 S CB -0.167 63.020 63.200 -0.022 0.000 0.769 23 S HN 0.307 nan 8.310 nan 0.000 0.533 24 D N 0.944 121.332 120.400 -0.020 0.000 2.344 24 D HA 0.255 4.895 4.640 -0.000 0.000 0.239 24 D C 0.316 176.607 176.300 -0.015 0.000 1.064 24 D CA -0.306 53.684 54.000 -0.016 0.000 0.829 24 D CB 1.080 41.870 40.800 -0.017 0.000 1.129 24 D HN -0.056 nan 8.370 nan 0.000 0.506 25 K N 2.086 122.478 120.400 -0.012 0.000 2.362 25 K HA -0.028 4.292 4.320 -0.000 0.000 0.200 25 K C 1.637 178.231 176.600 -0.010 0.000 1.046 25 K CA 0.527 56.808 56.287 -0.011 0.000 0.952 25 K CB 0.422 32.917 32.500 -0.009 0.000 0.753 25 K HN 0.287 nan 8.250 nan 0.000 0.466 26 R N 0.525 121.019 120.500 -0.010 0.000 2.241 26 R HA -0.081 4.259 4.340 -0.000 0.000 0.224 26 R C 2.318 178.613 176.300 -0.010 0.000 1.101 26 R CA 1.427 57.521 56.100 -0.009 0.000 0.995 26 R CB -0.175 30.120 30.300 -0.008 0.000 0.870 26 R HN 0.218 nan 8.270 nan 0.000 0.463 27 S N 0.141 115.833 115.700 -0.012 0.000 2.453 27 S HA 0.010 4.480 4.470 -0.000 0.000 0.231 27 S C 2.146 176.739 174.600 -0.011 0.000 1.005 27 S CA 0.591 58.782 58.200 -0.014 0.000 0.949 27 S CB 0.133 63.320 63.200 -0.020 0.000 0.774 27 S HN 0.322 nan 8.310 nan 0.000 0.510 28 A N 2.314 125.128 122.820 -0.010 0.000 1.883 28 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 28 A C 2.465 180.045 177.584 -0.005 0.000 1.186 28 A CA 2.266 54.299 52.037 -0.007 0.000 0.624 28 A CB -1.331 17.665 19.000 -0.006 0.000 0.822 28 A HN 0.825 nan 8.150 nan 0.000 0.444 29 T N -3.871 110.680 114.554 -0.005 0.000 3.040 29 T HA 0.426 4.776 4.350 -0.000 0.000 0.266 29 T C 0.811 175.509 174.700 -0.004 0.000 1.005 29 T CA 0.481 62.579 62.100 -0.003 0.000 0.906 29 T CB -0.015 68.852 68.868 -0.003 0.000 1.082 29 T HN 0.571 nan 8.240 nan 0.000 0.531 30 G N 2.710 111.507 108.800 -0.005 0.000 2.406 30 G HA2 0.442 4.402 3.960 -0.000 0.000 0.251 30 G HA3 0.442 4.402 3.960 -0.000 0.000 0.251 30 G C -0.100 174.797 174.900 -0.004 0.000 1.271 30 G CA -0.445 44.652 45.100 -0.005 0.000 0.859 30 G HN 0.512 nan 8.290 nan 0.000 0.540 31 D N 1.574 121.972 120.400 -0.003 0.000 2.414 31 D HA 0.040 4.680 4.640 -0.000 0.000 0.259 31 D C 1.724 178.022 176.300 -0.004 0.000 1.269 31 D CA -0.795 53.204 54.000 -0.003 0.000 1.028 31 D CB 0.600 41.399 40.800 -0.002 0.000 1.093 31 D HN 0.241 nan 8.370 nan 0.000 0.545 32 I N -0.629 119.939 120.570 -0.003 0.000 2.194 32 I HA -0.305 3.865 4.170 -0.000 0.000 0.246 32 I C 2.188 178.302 176.117 -0.005 0.000 1.093 32 I CA 1.669 62.967 61.300 -0.004 0.000 1.355 32 I CB -0.561 37.437 38.000 -0.004 0.000 1.046 32 I HN 0.431 nan 8.210 nan 0.000 0.413 33 T N 0.010 114.562 114.554 -0.003 0.000 2.759 33 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 33 T C 1.875 176.573 174.700 -0.002 0.000 1.042 33 T CA 2.048 64.147 62.100 -0.002 0.000 1.140 33 T CB -0.387 68.481 68.868 0.001 0.000 0.864 33 T HN 0.400 nan 8.240 nan 0.000 0.455 34 T N 2.494 117.046 114.554 -0.003 0.000 2.777 34 T HA 0.060 4.410 4.350 -0.000 0.000 0.266 34 T C 1.983 176.678 174.700 -0.007 0.000 1.040 34 T CA 0.815 62.913 62.100 -0.005 0.000 1.141 34 T CB -0.430 68.435 68.868 -0.005 0.000 0.868 34 T HN 0.292 nan 8.240 nan 0.000 0.444 35 L N 0.807 122.025 121.223 -0.009 0.000 2.083 35 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 35 L C 3.057 179.919 176.870 -0.013 0.000 1.083 35 L CA 1.199 56.031 54.840 -0.014 0.000 0.752 35 L CB -0.787 41.263 42.059 -0.015 0.000 0.899 35 L HN 0.250 nan 8.230 nan 0.000 0.433 36 A N 0.366 123.180 122.820 -0.010 0.000 1.873 36 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 36 A C 2.272 179.853 177.584 -0.006 0.000 1.186 36 A CA 1.229 53.261 52.037 -0.008 0.000 0.616 36 A CB -0.669 18.329 19.000 -0.005 0.000 0.823 36 A HN 0.328 nan 8.150 nan 0.000 0.442 37 L N -0.430 120.791 121.223 -0.004 0.000 2.079 37 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 37 L C 2.448 179.315 176.870 -0.006 0.000 1.081 37 L CA 1.287 56.125 54.840 -0.003 0.000 0.752 37 L CB -0.494 41.564 42.059 -0.002 0.000 0.896 37 L HN 0.407 nan 8.230 nan 0.000 0.433 38 I N -1.305 119.259 120.570 -0.009 0.000 2.226 38 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 38 I C 2.520 178.630 176.117 -0.013 0.000 1.100 38 I CA 1.091 62.384 61.300 -0.012 0.000 1.374 38 I CB -0.152 37.838 38.000 -0.016 0.000 1.057 38 I HN 0.286 nan 8.210 nan 0.000 0.413 39 M N 0.434 120.025 119.600 -0.014 0.000 2.159 39 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 39 M C 2.111 178.407 176.300 -0.008 0.000 1.063 39 M CA 1.694 56.986 55.300 -0.015 0.000 1.110 39 M CB -0.321 32.268 32.600 -0.018 0.000 1.374 39 M HN -0.012 nan 8.290 nan 0.000 0.411 40 V N 0.039 119.950 119.914 -0.005 0.000 2.407 40 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 40 V C 1.854 177.949 176.094 0.002 0.000 1.055 40 V CA 1.843 64.143 62.300 0.001 0.000 1.049 40 V CB -0.951 30.873 31.823 0.002 0.000 0.662 40 V HN 0.369 nan 8.190 nan 0.000 0.455 41 D N 0.442 120.841 120.400 -0.002 0.000 2.144 41 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 41 D C 2.229 178.528 176.300 -0.002 0.000 0.978 41 D CA 1.578 55.576 54.000 -0.003 0.000 0.833 41 D CB -0.234 40.562 40.800 -0.006 0.000 0.961 41 D HN 0.434 nan 8.370 nan 0.000 0.470 42 A N 0.434 123.252 122.820 -0.004 0.000 1.898 42 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 42 A C 2.340 179.928 177.584 0.006 0.000 1.181 42 A CA 0.763 52.798 52.037 -0.004 0.000 0.620 42 A CB -0.630 18.365 19.000 -0.009 0.000 0.819 42 A HN 0.187 nan 8.150 nan 0.000 0.442 43 I N -0.450 120.127 120.570 0.011 0.000 2.226 43 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 43 I C 2.502 178.642 176.117 0.039 0.000 1.100 43 I CA 1.863 63.181 61.300 0.030 0.000 1.374 43 I CB -0.203 37.813 38.000 0.027 0.000 1.057 43 I HN 0.363 nan 8.210 nan 0.000 0.413 44 K N 1.343 121.757 120.400 0.024 0.000 2.032 44 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 44 K C 2.221 178.825 176.600 0.007 0.000 1.048 44 K CA 1.603 57.903 56.287 0.020 0.000 0.927 44 K CB -0.181 32.325 32.500 0.009 0.000 0.712 44 K HN 0.291 nan 8.250 nan 0.000 0.441 45 A N 1.550 124.370 122.820 -0.001 0.000 1.908 45 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 45 A C 1.913 179.484 177.584 -0.023 0.000 1.181 45 A CA 1.724 53.753 52.037 -0.013 0.000 0.627 45 A CB -0.372 18.620 19.000 -0.012 0.000 0.818 45 A HN 0.232 nan 8.150 nan 0.000 0.445 46 K N -0.436 119.959 120.400 -0.009 0.000 2.062 46 K HA 0.075 4.395 4.320 -0.000 0.000 0.205 46 K C 2.289 178.854 176.600 -0.059 0.000 1.051 46 K CA 1.193 57.470 56.287 -0.018 0.000 0.941 46 K CB -0.752 31.762 32.500 0.022 0.000 0.719 46 K HN 0.432 nan 8.250 nan 0.000 0.440 47 A N 2.280 125.099 122.820 -0.001 0.000 1.972 47 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 47 A C 1.916 179.419 177.584 -0.135 0.000 1.169 47 A CA 1.506 53.538 52.037 -0.009 0.000 0.635 47 A CB -0.436 18.691 19.000 0.212 0.000 0.810 47 A HN 0.248 nan 8.150 nan 0.000 0.446 48 N N 0.042 118.694 118.700 -0.079 0.000 2.120 48 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 48 N C 1.909 177.330 175.510 -0.148 0.000 1.024 48 N CA 1.700 54.695 53.050 -0.093 0.000 0.852 48 N CB -0.448 38.006 38.487 -0.056 0.000 1.003 48 N HN 0.679 nan 8.380 nan 0.000 0.424 49 Q N 0.126 119.835 119.800 -0.152 0.000 2.079 49 Q HA 0.057 4.397 4.340 -0.000 0.000 0.200 49 Q C 2.094 177.928 176.000 -0.277 0.000 0.974 49 Q CA 1.319 57.022 55.803 -0.166 0.000 0.840 49 Q CB -0.127 28.543 28.738 -0.114 0.000 0.898 49 Q HN 0.378 nan 8.270 nan 0.000 0.430 50 A N 1.368 123.942 122.820 -0.410 0.000 1.877 50 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 50 A C 2.331 179.491 177.584 -0.706 0.000 1.186 50 A CA 1.694 53.300 52.037 -0.718 0.000 0.620 50 A CB -0.871 17.409 19.000 -1.201 0.000 0.822 50 A HN 0.400 nan 8.150 nan 0.000 0.443 51 A N -0.548 121.964 122.820 -0.512 0.000 1.865 51 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 51 A C 2.259 179.708 177.584 -0.224 0.000 1.191 51 A CA 2.002 53.869 52.037 -0.283 0.000 0.623 51 A CB -1.079 17.838 19.000 -0.139 0.000 0.826 51 A HN 0.440 nan 8.150 nan 0.000 0.444 52 V N -0.212 119.580 119.914 -0.204 0.000 2.295 52 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 52 V C 2.752 178.742 176.094 -0.174 0.000 1.049 52 V CA 2.489 64.695 62.300 -0.155 0.000 1.024 52 V CB -1.411 30.337 31.823 -0.125 0.000 0.648 52 V HN 0.624 nan 8.190 nan 0.000 0.447 53 T N 0.457 114.863 114.554 -0.246 0.000 2.684 53 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 53 T C 1.836 176.376 174.700 -0.266 0.000 1.036 53 T CA 1.978 63.929 62.100 -0.249 0.000 1.148 53 T CB -0.369 68.300 68.868 -0.331 0.000 0.863 53 T HN 0.349 nan 8.240 nan 0.000 0.436 54 I N 1.010 121.327 120.570 -0.421 0.000 2.264 54 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 54 I C 2.777 178.864 176.117 -0.049 0.000 1.111 54 I CA 1.073 62.210 61.300 -0.273 0.000 1.382 54 I CB -0.391 37.448 38.000 -0.268 0.000 1.060 54 I HN 0.230 nan 8.210 nan 0.000 0.418 55 S N 0.505 116.176 115.700 -0.050 0.000 2.368 55 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 55 S C 2.080 176.727 174.600 0.079 0.000 1.030 55 S CA 1.338 59.557 58.200 0.033 0.000 0.999 55 S CB -0.082 63.084 63.200 -0.056 0.000 0.844 55 S HN 0.298 nan 8.310 nan 0.000 0.459 56 K N 0.626 121.031 120.400 0.010 0.000 2.020 56 K HA -0.104 4.216 4.320 -0.000 0.000 0.212 56 K C 2.128 178.807 176.600 0.132 0.000 1.050 56 K CA 1.712 58.028 56.287 0.049 0.000 0.929 56 K CB -0.568 31.944 32.500 0.021 0.000 0.714 56 K HN 0.410 nan 8.250 nan 0.000 0.443 57 L N 0.444 121.745 121.223 0.129 0.000 2.083 57 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 57 L C 2.516 179.517 176.870 0.219 0.000 1.083 57 L CA 1.275 56.236 54.840 0.201 0.000 0.752 57 L CB -0.431 41.755 42.059 0.211 0.000 0.899 57 L HN 0.186 nan 8.230 nan 0.000 0.433 58 R N -0.845 119.774 120.500 0.198 0.000 2.115 58 R HA -0.108 4.232 4.340 -0.000 0.000 0.230 58 R C 1.319 177.668 176.300 0.081 0.000 1.111 58 R CA 0.908 57.099 56.100 0.153 0.000 0.976 58 R CB -0.239 30.148 30.300 0.143 0.000 0.870 58 R HN 0.401 nan 8.270 nan 0.000 0.445 59 H N -1.076 118.032 119.070 0.063 0.000 2.567 59 H HA 0.224 4.780 4.556 -0.000 0.000 0.294 59 H C 0.100 175.461 175.328 0.055 0.000 1.050 59 H CA 0.099 56.177 56.048 0.049 0.000 1.168 59 H CB 0.682 30.465 29.762 0.034 0.000 1.422 59 H HN -0.048 nan 8.280 nan 0.000 0.562 60 S N 0.545 116.337 115.700 0.152 0.000 2.941 60 S HA 0.079 4.549 4.470 -0.000 0.000 0.251 60 S C -0.277 174.383 174.600 0.100 0.000 1.029 60 S CA -0.624 57.651 58.200 0.124 0.000 1.062 60 S CB -0.036 63.249 63.200 0.141 0.000 0.977 60 S HN 0.521 nan 8.310 nan 0.000 0.552 61 N N 2.750 121.496 118.700 0.077 0.000 2.610 61 N HA -0.091 4.649 4.740 -0.000 0.000 0.271 61 N C -2.933 172.619 175.510 0.070 0.000 1.146 61 N CA 0.356 53.438 53.050 0.053 0.000 0.711 61 N CB -0.724 37.781 38.487 0.029 0.000 0.883 61 N HN 0.359 nan 8.380 nan 0.000 0.548 62 P HA 0.348 nan 4.420 nan 0.000 0.276 62 P C -2.335 174.988 177.300 0.037 0.000 1.244 62 P CA -0.991 62.214 63.100 0.174 0.000 0.801 62 P CB 0.082 31.995 31.700 0.354 0.000 1.006 63 P HA -0.011 nan 4.420 nan 0.000 0.268 63 P C 0.887 178.157 177.300 -0.050 0.000 1.208 63 P CA 0.135 63.120 63.100 -0.190 0.000 0.777 63 P CB 0.165 31.565 31.700 -0.501 0.000 0.875 64 A N 3.100 125.891 122.820 -0.048 0.000 1.903 64 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 64 A C 2.072 179.669 177.584 0.021 0.000 1.191 64 A CA 2.456 54.487 52.037 -0.011 0.000 0.638 64 A CB -1.707 17.279 19.000 -0.024 0.000 0.823 64 A HN 0.584 nan 8.150 nan 0.000 0.451 65 A N -2.914 119.914 122.820 0.013 0.000 2.209 65 A HA 0.027 4.347 4.320 -0.000 0.000 0.212 65 A C 1.674 179.404 177.584 0.243 0.000 1.158 65 A CA 1.108 53.191 52.037 0.077 0.000 0.742 65 A CB -0.561 18.476 19.000 0.062 0.000 0.790 65 A HN 0.741 nan 8.150 nan 0.000 0.472 66 W N -0.049 121.234 121.300 -0.027 0.000 2.683 66 W HA 0.211 4.871 4.660 -0.000 0.000 0.267 66 W C 1.872 178.361 176.519 -0.049 0.000 1.243 66 W CA 0.068 57.398 57.345 -0.025 0.000 1.380 66 W CB -0.418 29.114 29.460 0.120 0.000 1.063 66 W HN 0.255 nan 8.180 nan 0.000 0.599 67 K N 0.052 120.568 120.400 0.192 0.000 2.015 67 K HA -0.189 4.131 4.320 -0.000 0.000 0.216 67 K C 2.241 178.843 176.600 0.003 0.000 1.052 67 K CA 1.967 58.308 56.287 0.089 0.000 0.937 67 K CB -1.020 31.508 32.500 0.047 0.000 0.719 67 K HN 0.175 nan 8.250 nan 0.000 0.446 68 G N 1.703 110.473 108.800 -0.050 0.000 2.480 68 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 68 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 68 G C -1.023 173.724 174.900 -0.255 0.000 1.200 68 G CA 0.832 45.848 45.100 -0.141 0.000 0.782 68 G HN 0.240 nan 8.290 nan 0.000 0.554 69 P HA -0.067 nan 4.420 nan 0.000 0.216 69 P C 1.961 179.157 177.300 -0.172 0.000 1.153 69 P CA 0.627 63.446 63.100 -0.468 0.000 0.858 69 P CB -0.064 31.176 31.700 -0.767 0.000 0.789 70 L N 0.209 121.407 121.223 -0.042 0.000 2.046 70 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 70 L C 2.452 179.384 176.870 0.104 0.000 1.077 70 L CA 1.950 56.864 54.840 0.123 0.000 0.747 70 L CB -1.457 40.697 42.059 0.159 0.000 0.896 70 L HN 0.051 nan 8.230 nan 0.000 0.432 71 K N -1.219 119.202 120.400 0.035 0.000 2.097 71 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 71 K C 1.782 178.422 176.600 0.068 0.000 1.050 71 K CA 1.573 57.884 56.287 0.041 0.000 0.938 71 K CB -0.367 32.127 32.500 -0.011 0.000 0.718 71 K HN 0.203 nan 8.250 nan 0.000 0.442 72 N N 1.199 119.892 118.700 -0.012 0.000 2.120 72 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 72 N C 1.853 177.511 175.510 0.245 0.000 1.024 72 N CA 1.493 54.566 53.050 0.038 0.000 0.852 72 N CB -0.884 37.414 38.487 -0.315 0.000 1.003 72 N HN 0.290 nan 8.380 nan 0.000 0.424 73 c N 0.763 119.531 118.600 0.281 0.000 2.446 73 c HA 0.092 4.662 4.570 -0.000 0.000 0.277 73 c C 2.863 177.168 174.090 0.359 0.000 1.275 73 c CA 0.450 57.022 56.329 0.404 0.000 1.727 73 c CB -1.242 41.602 42.510 0.557 0.000 2.010 73 c HN 0.489 nan 8.230 nan 0.000 0.486 74 A N -0.159 122.821 122.820 0.267 0.000 1.892 74 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 74 A C 2.001 179.733 177.584 0.246 0.000 1.188 74 A CA 1.986 54.156 52.037 0.220 0.000 0.631 74 A CB -0.951 18.151 19.000 0.171 0.000 0.822 74 A HN 0.601 nan 8.150 nan 0.000 0.447 75 F N 0.702 120.709 119.950 0.096 0.000 2.186 75 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 75 F C 2.631 178.466 175.800 0.057 0.000 1.090 75 F CA 1.581 59.621 58.000 0.066 0.000 1.307 75 F CB -0.048 38.979 39.000 0.045 0.000 1.019 75 F HN 0.209 nan 8.300 nan 0.000 0.489 76 S N -0.312 115.428 115.700 0.066 0.000 2.353 76 S HA -0.250 4.220 4.470 -0.000 0.000 0.222 76 S C 1.675 176.134 174.600 -0.235 0.000 1.035 76 S CA 1.762 59.890 58.200 -0.121 0.000 1.025 76 S CB -0.710 62.435 63.200 -0.090 0.000 0.902 76 S HN 0.465 nan 8.310 nan 0.000 0.440 77 Y N 1.608 121.899 120.300 -0.014 0.000 2.373 77 Y HA 0.042 4.592 4.550 -0.000 0.000 0.293 77 Y C 2.326 178.181 175.900 -0.074 0.000 1.129 77 Y CA 0.794 58.873 58.100 -0.034 0.000 1.226 77 Y CB -0.195 38.253 38.460 -0.021 0.000 1.000 77 Y HN 0.148 nan 8.280 nan 0.000 0.549 78 K N 0.082 120.497 120.400 0.025 0.000 2.026 78 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 78 K C 1.946 178.451 176.600 -0.159 0.000 1.048 78 K CA 1.657 57.911 56.287 -0.056 0.000 0.929 78 K CB -0.350 32.119 32.500 -0.052 0.000 0.713 78 K HN 0.143 nan 8.250 nan 0.000 0.439 79 V N 1.803 121.522 119.914 -0.325 0.000 2.295 79 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 79 V C 2.346 178.343 176.094 -0.163 0.000 1.049 79 V CA 1.753 63.864 62.300 -0.315 0.000 1.024 79 V CB -0.328 31.231 31.823 -0.440 0.000 0.648 79 V HN 0.322 nan 8.190 nan 0.000 0.447 80 I N -0.427 120.063 120.570 -0.134 0.000 2.127 80 I HA -0.298 3.872 4.170 -0.000 0.000 0.241 80 I C 2.280 178.384 176.117 -0.022 0.000 1.075 80 I CA 1.842 63.102 61.300 -0.066 0.000 1.334 80 I CB -0.313 37.658 38.000 -0.048 0.000 1.040 80 I HN 0.253 nan 8.210 nan 0.000 0.405 81 L N -0.463 120.761 121.223 0.002 0.000 2.217 81 L HA -0.114 4.226 4.340 -0.000 0.000 0.211 81 L C 2.303 179.166 176.870 -0.012 0.000 1.107 81 L CA 1.125 55.971 54.840 0.010 0.000 0.783 81 L CB -0.545 41.530 42.059 0.028 0.000 0.919 81 L HN 0.259 nan 8.230 nan 0.000 0.442 82 T N -1.193 113.342 114.554 -0.033 0.000 3.039 82 T HA 0.180 4.530 4.350 -0.000 0.000 0.250 82 T C 1.647 176.324 174.700 -0.039 0.000 1.052 82 T CA 0.872 62.951 62.100 -0.034 0.000 1.125 82 T CB 0.465 69.309 68.868 -0.041 0.000 0.908 82 T HN 0.358 nan 8.240 nan 0.000 0.473 83 A N 0.856 123.644 122.820 -0.053 0.000 2.042 83 A HA 0.335 4.655 4.320 -0.000 0.000 0.207 83 A C 2.360 179.921 177.584 -0.038 0.000 1.598 83 A CA 0.559 52.566 52.037 -0.050 0.000 0.818 83 A CB -0.501 18.458 19.000 -0.067 0.000 1.169 83 A HN 0.288 nan 8.150 nan 0.000 0.548 84 S N 0.697 116.373 115.700 -0.040 0.000 2.345 84 S HA -0.057 4.413 4.470 -0.000 0.000 0.220 84 S C 1.887 176.482 174.600 -0.008 0.000 1.031 84 S CA 1.562 59.748 58.200 -0.023 0.000 0.996 84 S CB -0.520 62.662 63.200 -0.030 0.000 0.882 84 S HN 0.412 nan 8.310 nan 0.000 0.445 85 L N 1.230 122.449 121.223 -0.007 0.000 2.056 85 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 85 L C -0.852 176.018 176.870 -0.000 0.000 1.078 85 L CA 1.073 55.914 54.840 0.001 0.000 0.749 85 L CB -1.814 40.249 42.059 0.006 0.000 0.901 85 L HN 0.208 nan 8.230 nan 0.000 0.433 86 P HA -0.204 nan 4.420 nan 0.000 0.216 86 P C 1.429 178.725 177.300 -0.007 0.000 1.153 86 P CA 1.290 64.385 63.100 -0.008 0.000 0.848 86 P CB 0.038 31.729 31.700 -0.014 0.000 0.787 87 E N 0.021 120.214 120.200 -0.011 0.000 2.058 87 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 87 E C 1.910 178.523 176.600 0.021 0.000 0.997 87 E CA 1.491 57.885 56.400 -0.008 0.000 0.801 87 E CB -0.579 29.112 29.700 -0.016 0.000 0.746 87 E HN 0.042 nan 8.360 nan 0.000 0.450 88 A N 1.291 124.127 122.820 0.026 0.000 1.892 88 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 88 A C 2.237 179.838 177.584 0.029 0.000 1.188 88 A CA 1.749 53.808 52.037 0.036 0.000 0.631 88 A CB -0.783 18.231 19.000 0.024 0.000 0.822 88 A HN 0.376 nan 8.150 nan 0.000 0.447 89 I N -0.804 119.776 120.570 0.016 0.000 2.163 89 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 89 I C 2.594 178.720 176.117 0.015 0.000 1.085 89 I CA 1.908 63.215 61.300 0.012 0.000 1.347 89 I CB -0.334 37.669 38.000 0.005 0.000 1.044 89 I HN 0.559 nan 8.210 nan 0.000 0.408 90 E N 1.140 121.348 120.200 0.014 0.000 2.031 90 E HA -0.267 4.082 4.350 -0.000 0.000 0.193 90 E C 2.296 178.916 176.600 0.034 0.000 0.994 90 E CA 1.472 57.881 56.400 0.015 0.000 0.800 90 E CB -0.110 29.590 29.700 -0.000 0.000 0.752 90 E HN 0.464 nan 8.360 nan 0.000 0.447 91 A N 0.949 123.804 122.820 0.058 0.000 1.908 91 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 91 A C 2.227 179.852 177.584 0.069 0.000 1.181 91 A CA 1.435 53.534 52.037 0.104 0.000 0.627 91 A CB -0.717 18.386 19.000 0.172 0.000 0.818 91 A HN 0.334 nan 8.150 nan 0.000 0.445 92 L N -1.076 120.175 121.223 0.046 0.000 2.056 92 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 92 L C 2.803 179.686 176.870 0.022 0.000 1.078 92 L CA 1.722 56.579 54.840 0.028 0.000 0.749 92 L CB -0.853 41.217 42.059 0.019 0.000 0.901 92 L HN 0.351 nan 8.230 nan 0.000 0.433 93 T N -0.479 114.088 114.554 0.020 0.000 2.777 93 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 93 T C 1.794 176.504 174.700 0.017 0.000 1.040 93 T CA 1.242 63.351 62.100 0.015 0.000 1.141 93 T CB -0.046 68.829 68.868 0.011 0.000 0.868 93 T HN 0.283 nan 8.240 nan 0.000 0.444 94 K N 0.228 120.642 120.400 0.025 0.000 2.379 94 K HA 0.309 4.629 4.320 -0.000 0.000 0.194 94 K C 0.933 177.553 176.600 0.033 0.000 1.031 94 K CA 0.333 56.637 56.287 0.027 0.000 1.037 94 K CB 0.618 33.136 32.500 0.030 0.000 0.824 94 K HN 0.374 nan 8.250 nan 0.000 0.516 95 G N 2.673 111.495 108.800 0.037 0.000 2.600 95 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.251 95 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.251 95 G C -0.908 174.015 174.900 0.039 0.000 1.142 95 G CA -0.286 44.832 45.100 0.030 0.000 0.994 95 G HN 0.245 nan 8.290 nan 0.000 0.511 96 D N 0.126 120.562 120.400 0.060 0.000 2.621 96 D HA 0.383 5.023 4.640 -0.000 0.000 0.274 96 D C -1.048 175.262 176.300 0.016 0.000 1.215 96 D CA -1.509 52.528 54.000 0.060 0.000 0.810 96 D CB 1.192 42.114 40.800 0.204 0.000 1.248 96 D HN 0.125 nan 8.370 nan 0.000 0.517 97 P HA -0.183 nan 4.420 nan 0.000 0.217 97 P C 1.385 178.637 177.300 -0.079 0.000 1.148 97 P CA 1.258 64.337 63.100 -0.035 0.000 0.828 97 P CB 0.171 31.846 31.700 -0.042 0.000 0.783 98 K N -1.201 119.078 120.400 -0.202 0.000 2.211 98 K HA -0.107 4.213 4.320 -0.000 0.000 0.203 98 K C 1.473 177.922 176.600 -0.251 0.000 1.050 98 K CA 1.380 57.501 56.287 -0.278 0.000 0.945 98 K CB -0.951 31.302 32.500 -0.412 0.000 0.732 98 K HN 0.038 nan 8.250 nan 0.000 0.451 99 F N 1.658 121.604 119.950 -0.006 0.000 2.367 99 F HA 0.166 4.693 4.527 -0.000 0.000 0.298 99 F C 2.610 178.404 175.800 -0.009 0.000 1.094 99 F CA 0.498 58.494 58.000 -0.007 0.000 1.409 99 F CB -0.506 38.490 39.000 -0.006 0.000 1.064 99 F HN 0.141 nan 8.300 nan 0.000 0.528 100 A N -0.295 122.605 122.820 0.133 0.000 1.929 100 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 100 A C 2.218 179.825 177.584 0.038 0.000 1.176 100 A CA 1.511 53.590 52.037 0.071 0.000 0.628 100 A CB -0.715 18.311 19.000 0.043 0.000 0.816 100 A HN 0.392 nan 8.150 nan 0.000 0.444 101 E N -0.034 120.175 120.200 0.016 0.000 2.051 101 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 101 E C 1.257 177.866 176.600 0.014 0.000 0.991 101 E CA 1.346 57.745 56.400 -0.002 0.000 0.799 101 E CB -0.125 29.558 29.700 -0.029 0.000 0.748 101 E HN 0.501 nan 8.360 nan 0.000 0.449 102 D N -0.304 120.120 120.400 0.039 0.000 2.133 102 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 102 D C 1.815 178.141 176.300 0.044 0.000 0.997 102 D CA 1.417 55.452 54.000 0.057 0.000 0.840 102 D CB -0.699 40.176 40.800 0.126 0.000 0.947 102 D HN 0.379 nan 8.370 nan 0.000 0.452 103 G N 0.474 109.304 108.800 0.049 0.000 2.418 103 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 103 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 103 G C 1.595 176.500 174.900 0.008 0.000 1.158 103 G CA 0.557 45.672 45.100 0.025 0.000 0.771 103 G HN 0.138 nan 8.290 nan 0.000 0.545 104 M N 0.337 119.941 119.600 0.007 0.000 2.132 104 M HA -0.017 4.463 4.480 -0.000 0.000 0.263 104 M C 2.784 179.077 176.300 -0.011 0.000 1.065 104 M CA 0.820 56.117 55.300 -0.006 0.000 1.122 104 M CB -0.939 31.655 32.600 -0.010 0.000 1.365 104 M HN 0.114 nan 8.290 nan 0.000 0.411 105 V N 0.539 120.450 119.914 -0.005 0.000 2.343 105 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 105 V C 2.687 178.782 176.094 0.001 0.000 1.051 105 V CA 2.123 64.421 62.300 -0.002 0.000 1.036 105 V CB -1.747 30.077 31.823 0.003 0.000 0.654 105 V HN 0.577 nan 8.190 nan 0.000 0.451 106 G N 0.536 109.335 108.800 -0.002 0.000 2.514 106 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.217 106 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.217 106 G C 1.890 176.772 174.900 -0.030 0.000 1.198 106 G CA 1.682 46.774 45.100 -0.013 0.000 0.780 106 G HN 0.655 nan 8.290 nan 0.000 0.565 107 S N 0.159 115.840 115.700 -0.033 0.000 2.399 107 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 107 S C 2.404 176.996 174.600 -0.013 0.000 1.022 107 S CA 1.830 60.002 58.200 -0.047 0.000 0.983 107 S CB -0.546 62.640 63.200 -0.023 0.000 0.803 107 S HN 0.374 nan 8.310 nan 0.000 0.480 108 S N 1.840 117.548 115.700 0.013 0.000 2.356 108 S HA -0.001 4.469 4.470 -0.000 0.000 0.223 108 S C 2.066 176.763 174.600 0.161 0.000 1.032 108 S CA 1.544 59.791 58.200 0.078 0.000 1.005 108 S CB -1.319 61.881 63.200 -0.000 0.000 0.867 108 S HN 0.739 nan 8.310 nan 0.000 0.449 109 G N 0.664 109.503 108.800 0.064 0.000 2.402 109 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 109 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 109 G C 1.154 176.037 174.900 -0.029 0.000 1.162 109 G CA 1.047 46.163 45.100 0.027 0.000 0.777 109 G HN 0.519 nan 8.290 nan 0.000 0.539 110 D N 1.077 121.443 120.400 -0.057 0.000 2.117 110 D HA -0.017 4.623 4.640 -0.000 0.000 0.197 110 D C 2.801 179.016 176.300 -0.143 0.000 0.987 110 D CA 1.249 55.177 54.000 -0.121 0.000 0.829 110 D CB -0.479 40.204 40.800 -0.195 0.000 0.961 110 D HN 0.292 nan 8.370 nan 0.000 0.460 111 A N 0.478 123.240 122.820 -0.097 0.000 1.933 111 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 111 A C 2.119 179.699 177.584 -0.006 0.000 1.175 111 A CA 1.416 53.459 52.037 0.010 0.000 0.628 111 A CB -0.529 18.554 19.000 0.137 0.000 0.814 111 A HN 0.192 nan 8.150 nan 0.000 0.444 112 Q N -0.990 118.763 119.800 -0.079 0.000 2.083 112 Q HA -0.180 4.160 4.340 -0.000 0.000 0.198 112 Q C 2.194 178.078 176.000 -0.193 0.000 0.969 112 Q CA 1.425 57.110 55.803 -0.197 0.000 0.838 112 Q CB -0.132 28.444 28.738 -0.271 0.000 0.900 112 Q HN 0.854 nan 8.270 nan 0.000 0.436 113 E N 0.125 120.199 120.200 -0.210 0.000 2.023 113 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 113 E C 2.199 178.424 176.600 -0.624 0.000 1.003 113 E CA 1.510 57.677 56.400 -0.389 0.000 0.809 113 E CB -0.297 29.233 29.700 -0.284 0.000 0.755 113 E HN 0.421 nan 8.360 nan 0.000 0.449 114 c N 1.114 119.552 118.600 -0.269 0.000 2.401 114 c HA -0.168 4.402 4.570 -0.000 0.000 0.276 114 c C 2.734 176.924 174.090 0.167 0.000 1.233 114 c CA 1.772 58.143 56.329 0.070 0.000 1.753 114 c CB -1.026 41.662 42.510 0.297 0.000 2.029 114 c HN 0.637 nan 8.230 nan 0.000 0.478 115 E N 0.789 121.017 120.200 0.047 0.000 2.072 115 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 115 E C 2.017 178.668 176.600 0.085 0.000 0.985 115 E CA 1.931 58.353 56.400 0.036 0.000 0.801 115 E CB -0.485 29.175 29.700 -0.066 0.000 0.750 115 E HN 0.762 nan 8.360 nan 0.000 0.452 116 E N -1.081 119.080 120.200 -0.065 0.000 2.274 116 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 116 E C 1.529 178.141 176.600 0.021 0.000 0.996 116 E CA 0.548 56.915 56.400 -0.054 0.000 0.840 116 E CB -0.180 29.440 29.700 -0.134 0.000 0.772 116 E HN 0.375 nan 8.360 nan 0.000 0.491 117 Y N -0.109 120.209 120.300 0.030 0.000 2.298 117 Y HA -0.168 4.382 4.550 -0.000 0.000 0.287 117 Y C 0.607 176.391 175.900 -0.193 0.000 1.164 117 Y CA 0.564 58.598 58.100 -0.109 0.000 1.229 117 Y CB -0.576 37.749 38.460 -0.226 0.000 0.977 117 Y HN -0.063 nan 8.280 nan 0.000 0.538 118 F N 1.308 121.319 119.950 0.101 0.000 2.445 118 F HA 0.241 4.768 4.527 -0.000 0.000 0.359 118 F C 0.587 176.425 175.800 0.063 0.000 1.101 118 F CA -0.714 57.320 58.000 0.057 0.000 1.177 118 F CB 0.411 39.372 39.000 -0.065 0.000 1.110 118 F HN -0.276 nan 8.300 nan 0.000 0.522 119 K N 1.585 122.120 120.400 0.225 0.000 2.118 119 K HA 0.558 4.878 4.320 -0.000 0.000 0.267 119 K C 0.986 177.686 176.600 0.166 0.000 0.991 119 K CA 0.085 56.465 56.287 0.155 0.000 0.916 119 K CB 1.392 33.959 32.500 0.113 0.000 1.041 119 K HN 0.825 nan 8.250 nan 0.000 0.455 120 G N 0.624 109.491 108.800 0.111 0.000 2.417 120 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.233 120 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.233 120 G C 0.284 175.230 174.900 0.077 0.000 1.103 120 G CA 0.274 45.431 45.100 0.094 0.000 0.647 120 G HN 0.595 nan 8.290 nan 0.000 0.512 121 S N -1.329 114.432 115.700 0.102 0.000 3.391 121 S HA -0.175 4.295 4.470 -0.000 0.000 0.283 121 S C 0.113 174.712 174.600 -0.001 0.000 1.272 121 S CA 1.996 60.234 58.200 0.063 0.000 0.912 121 S CB -1.086 62.137 63.200 0.037 0.000 1.109 121 S HN 1.309 nan 8.310 nan 0.000 0.648 122 K N 2.396 122.785 120.400 -0.019 0.000 2.559 122 K HA 0.470 4.790 4.320 -0.000 0.000 0.249 122 K C 0.361 176.808 176.600 -0.255 0.000 0.958 122 K CA -0.089 56.128 56.287 -0.118 0.000 0.901 122 K CB 1.024 33.481 32.500 -0.070 0.000 1.124 122 K HN 0.313 nan 8.250 nan 0.000 0.437 123 S N 2.923 118.276 115.700 -0.578 0.000 2.596 123 S HA 0.228 4.698 4.470 -0.000 0.000 0.260 123 S C -1.679 172.427 174.600 -0.824 0.000 1.336 123 S CA -0.871 56.581 58.200 -1.247 0.000 0.993 123 S CB 0.598 62.553 63.200 -2.074 0.000 0.923 123 S HN 0.467 nan 8.310 nan 0.000 0.567 124 P HA 0.104 nan 4.420 nan 0.000 0.223 124 P C 0.292 177.469 177.300 -0.204 0.000 1.151 124 P CA 0.720 63.606 63.100 -0.356 0.000 0.787 124 P CB -0.208 31.352 31.700 -0.234 0.000 0.788 125 F N -2.570 117.188 119.950 -0.321 0.000 2.879 125 F HA 0.467 4.994 4.527 0.000 0.000 0.354 125 F C 1.281 176.973 175.800 -0.180 0.000 1.291 125 F CA -0.739 57.136 58.000 -0.208 0.000 1.238 125 F CB -1.142 37.745 39.000 -0.190 0.000 1.005 125 F HN -0.248 nan 8.300 nan 0.000 0.508 126 S N 0.465 115.970 115.700 -0.325 0.000 2.382 126 S HA -0.192 4.278 4.470 -0.000 0.000 0.228 126 S C 2.192 176.745 174.600 -0.078 0.000 1.027 126 S CA 0.990 59.040 58.200 -0.251 0.000 0.991 126 S CB -0.725 62.333 63.200 -0.237 0.000 0.823 126 S HN 0.555 nan 8.310 nan 0.000 0.469 127 A N 1.989 124.787 122.820 -0.038 0.000 1.940 127 A HA 0.083 4.403 4.320 -0.000 0.000 0.219 127 A C 2.312 179.918 177.584 0.036 0.000 1.176 127 A CA 1.501 53.539 52.037 0.001 0.000 0.631 127 A CB -0.804 18.196 19.000 0.001 0.000 0.814 127 A HN 0.561 nan 8.150 nan 0.000 0.446 128 L N -0.621 120.642 121.223 0.067 0.000 2.072 128 L HA -0.142 4.198 4.340 -0.000 0.000 0.205 128 L C 2.287 179.244 176.870 0.145 0.000 1.079 128 L CA 0.998 55.888 54.840 0.084 0.000 0.752 128 L CB -0.641 41.455 42.059 0.060 0.000 0.906 128 L HN 0.326 nan 8.230 nan 0.000 0.436 129 N N 0.583 119.399 118.700 0.193 0.000 2.120 129 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 129 N C 1.894 177.502 175.510 0.163 0.000 1.024 129 N CA 1.437 54.626 53.050 0.231 0.000 0.852 129 N CB -0.239 38.340 38.487 0.152 0.000 1.003 129 N HN 0.319 nan 8.380 nan 0.000 0.424 130 I N 0.890 121.518 120.570 0.097 0.000 2.315 130 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 130 I C 2.280 178.477 176.117 0.133 0.000 1.117 130 I CA 0.841 62.204 61.300 0.105 0.000 1.404 130 I CB -0.240 37.790 38.000 0.051 0.000 1.071 130 I HN 0.062 nan 8.210 nan 0.000 0.419 131 A N 0.522 123.401 122.820 0.098 0.000 1.855 131 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 131 A C 2.413 180.049 177.584 0.087 0.000 1.191 131 A CA 1.671 53.753 52.037 0.074 0.000 0.613 131 A CB -1.014 18.017 19.000 0.051 0.000 0.829 131 A HN 0.207 nan 8.150 nan 0.000 0.442 132 V N -0.110 119.881 119.914 0.129 0.000 2.392 132 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 132 V C 2.490 178.659 176.094 0.126 0.000 1.059 132 V CA 2.632 65.019 62.300 0.146 0.000 1.051 132 V CB -1.066 30.913 31.823 0.261 0.000 0.658 132 V HN 0.871 nan 8.190 nan 0.000 0.455 133 H N 0.500 119.605 119.070 0.058 0.000 2.326 133 H HA -0.119 4.437 4.556 -0.000 0.000 0.301 133 H C 2.284 177.623 175.328 0.019 0.000 1.081 133 H CA 2.214 58.279 56.048 0.028 0.000 1.334 133 H CB 0.005 29.780 29.762 0.021 0.000 1.385 133 H HN 0.498 nan 8.280 nan 0.000 0.504 134 E N -0.033 120.132 120.200 -0.059 0.000 2.072 134 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 134 E C 2.352 178.895 176.600 -0.096 0.000 0.985 134 E CA 1.018 57.351 56.400 -0.112 0.000 0.801 134 E CB 0.042 29.745 29.700 0.005 0.000 0.750 134 E HN 0.460 nan 8.360 nan 0.000 0.452 135 L N 0.580 121.776 121.223 -0.044 0.000 2.093 135 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 135 L C 2.478 179.319 176.870 -0.050 0.000 1.085 135 L CA 0.733 55.552 54.840 -0.034 0.000 0.755 135 L CB -0.207 41.848 42.059 -0.007 0.000 0.904 135 L HN 0.046 nan 8.230 nan 0.000 0.435 136 S N -0.457 115.205 115.700 -0.063 0.000 2.383 136 S HA -0.161 4.309 4.470 -0.000 0.000 0.227 136 S C 1.477 176.021 174.600 -0.095 0.000 1.026 136 S CA 1.212 59.373 58.200 -0.064 0.000 0.981 136 S CB -0.197 62.973 63.200 -0.051 0.000 0.818 136 S HN 0.424 nan 8.310 nan 0.000 0.472 137 D N 0.923 121.224 120.400 -0.164 0.000 2.183 137 D HA -0.006 4.634 4.640 -0.000 0.000 0.203 137 D C 1.949 178.197 176.300 -0.086 0.000 0.969 137 D CA 0.490 54.400 54.000 -0.150 0.000 0.842 137 D CB -0.340 40.317 40.800 -0.239 0.000 0.957 137 D HN 0.170 nan 8.370 nan 0.000 0.484 138 V N 0.707 120.576 119.914 -0.075 0.000 2.358 138 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 138 V C 2.492 178.564 176.094 -0.037 0.000 1.047 138 V CA 2.013 64.286 62.300 -0.046 0.000 1.035 138 V CB -0.883 30.915 31.823 -0.042 0.000 0.658 138 V HN 0.249 nan 8.190 nan 0.000 0.452 139 G N -0.556 108.222 108.800 -0.038 0.000 2.418 139 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 139 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 139 G C 1.729 176.614 174.900 -0.025 0.000 1.158 139 G CA 0.670 45.754 45.100 -0.027 0.000 0.771 139 G HN 0.399 nan 8.290 nan 0.000 0.545 140 R N 0.493 120.975 120.500 -0.031 0.000 2.097 140 R HA -0.097 4.243 4.340 -0.000 0.000 0.236 140 R C 3.061 179.348 176.300 -0.023 0.000 1.135 140 R CA 1.527 57.611 56.100 -0.027 0.000 0.934 140 R CB -0.488 29.791 30.300 -0.034 0.000 0.846 140 R HN 0.341 nan 8.270 nan 0.000 0.431 141 A N 0.993 123.799 122.820 -0.023 0.000 1.908 141 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 141 A C 2.178 179.754 177.584 -0.012 0.000 1.181 141 A CA 1.519 53.547 52.037 -0.016 0.000 0.627 141 A CB -0.616 18.378 19.000 -0.011 0.000 0.818 141 A HN 0.260 nan 8.150 nan 0.000 0.445 142 I N -0.429 120.133 120.570 -0.013 0.000 2.286 142 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 142 I C 2.185 178.296 176.117 -0.011 0.000 1.115 142 I CA 1.058 62.351 61.300 -0.011 0.000 1.392 142 I CB -0.244 37.748 38.000 -0.013 0.000 1.065 142 I HN 0.156 nan 8.210 nan 0.000 0.418 143 V N 0.622 120.528 119.914 -0.014 0.000 2.667 143 V HA -0.157 3.963 4.120 -0.000 0.000 0.252 143 V C 2.520 178.603 176.094 -0.019 0.000 1.065 143 V CA 1.222 63.513 62.300 -0.015 0.000 1.083 143 V CB -0.776 31.039 31.823 -0.014 0.000 0.692 143 V HN 0.351 nan 8.190 nan 0.000 0.468 144 R N 0.935 121.424 120.500 -0.019 0.000 2.117 144 R HA -0.155 4.185 4.340 -0.000 0.000 0.243 144 R C 2.032 178.322 176.300 -0.018 0.000 1.143 144 R CA 1.324 57.412 56.100 -0.020 0.000 0.968 144 R CB -1.126 29.164 30.300 -0.017 0.000 0.863 144 R HN 0.585 nan 8.270 nan 0.000 0.444 145 N N 0.947 119.639 118.700 -0.013 0.000 2.205 145 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 145 N C 1.813 177.316 175.510 -0.013 0.000 1.015 145 N CA 1.042 54.086 53.050 -0.011 0.000 0.862 145 N CB -0.154 38.330 38.487 -0.006 0.000 0.986 145 N HN 0.272 nan 8.380 nan 0.000 0.429 146 L N 0.667 121.881 121.223 -0.015 0.000 2.552 146 L HA 0.094 4.434 4.340 -0.000 0.000 0.227 146 L C 1.118 177.973 176.870 -0.024 0.000 1.146 146 L CA 0.045 54.875 54.840 -0.017 0.000 0.858 146 L CB -0.162 41.888 42.059 -0.015 0.000 0.969 146 L HN 0.027 nan 8.230 nan 0.000 0.451 147 L N 0.000 121.205 121.223 -0.029 0.000 2.949 147 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 147 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 147 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502