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 3e9v_1_A DATA FIRST_RESID 9 DATA SEQUENCE DXLPEIAAAV GFLSSLLRTR GCVSEQRLKV FSGALQEALT EHYKHHWFPE DATA SEQUENCE KPSKGSGYRC IRINHKXDPI ISRVASQIGL SQPQLHQLLP SELTLWVDPY DATA SEQUENCE EVSYRIGEDG SICVLYEEAP 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.148 176.300 -0.253 0.000 2.045 9 D CA 0.000 53.973 54.000 -0.046 0.000 0.868 9 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 12 P HA -0.075 nan 4.420 nan 0.000 0.216 12 P C 0.808 177.850 177.300 -0.431 0.000 1.153 12 P CA 1.554 64.541 63.100 -0.189 0.000 0.848 12 P CB 0.147 31.810 31.700 -0.061 0.000 0.787 13 E N -0.382 119.563 120.200 -0.425 0.000 2.051 13 E HA -0.115 4.265 4.350 0.050 0.000 0.192 13 E C 2.096 178.599 176.600 -0.162 0.000 0.991 13 E CA 0.924 57.095 56.400 -0.383 0.000 0.799 13 E CB -0.965 28.739 29.700 0.006 0.000 0.748 13 E HN 0.220 nan 8.360 nan 0.000 0.449 14 I N 0.816 121.310 120.570 -0.127 0.000 2.208 14 I HA -0.309 3.891 4.170 0.050 0.000 0.245 14 I C 2.351 178.410 176.117 -0.095 0.000 1.097 14 I CA 1.112 62.356 61.300 -0.093 0.000 1.363 14 I CB -0.368 37.528 38.000 -0.175 0.000 1.051 14 I HN 0.118 nan 8.210 nan 0.000 0.413 15 A N 0.714 123.464 122.820 -0.116 0.000 1.908 15 A HA -0.195 4.155 4.320 0.050 0.000 0.218 15 A C 2.528 180.096 177.584 -0.027 0.000 1.181 15 A CA 2.007 54.000 52.037 -0.074 0.000 0.627 15 A CB -0.830 18.131 19.000 -0.065 0.000 0.818 15 A HN 0.450 nan 8.150 nan 0.000 0.445 16 A N -0.320 122.468 122.820 -0.053 0.000 1.898 16 A HA 0.225 4.575 4.320 0.050 0.000 0.216 16 A C 2.502 180.138 177.584 0.087 0.000 1.181 16 A CA 1.931 53.987 52.037 0.031 0.000 0.620 16 A CB -0.970 18.034 19.000 0.006 0.000 0.819 16 A HN 1.019 nan 8.150 nan 0.000 0.442 17 A N -0.499 122.358 122.820 0.062 0.000 1.877 17 A HA -0.009 4.341 4.320 0.050 0.000 0.216 17 A C 2.217 179.884 177.584 0.138 0.000 1.186 17 A CA 1.828 53.938 52.037 0.122 0.000 0.620 17 A CB -0.950 18.116 19.000 0.111 0.000 0.822 17 A HN 0.390 nan 8.150 nan 0.000 0.443 18 V N -0.013 119.933 119.914 0.054 0.000 2.427 18 V HA -0.157 3.993 4.120 0.050 0.000 0.248 18 V C 2.809 178.960 176.094 0.094 0.000 1.051 18 V CA 1.820 64.138 62.300 0.031 0.000 1.048 18 V CB -1.458 30.323 31.823 -0.070 0.000 0.666 18 V HN 0.619 nan 8.190 nan 0.000 0.456 19 G N -0.593 108.262 108.800 0.092 0.000 2.440 19 G HA2 -0.333 3.657 3.960 0.050 0.000 0.218 19 G HA3 -0.333 3.657 3.960 0.050 0.000 0.218 19 G C 1.532 176.514 174.900 0.137 0.000 1.154 19 G CA 1.088 46.252 45.100 0.105 0.000 0.767 19 G HN 0.476 nan 8.290 nan 0.000 0.552 20 F N 1.045 121.000 119.950 0.008 0.000 2.069 20 F HA -0.052 4.504 4.527 0.048 0.000 0.298 20 F C 2.369 178.140 175.800 -0.047 0.000 1.113 20 F CA 1.157 59.135 58.000 -0.037 0.000 1.214 20 F CB -0.466 38.484 39.000 -0.084 0.000 0.978 20 F HN 0.049 nan 8.300 nan 0.000 0.474 21 L N -0.086 121.066 121.223 -0.118 0.000 2.046 21 L HA -0.193 4.177 4.340 0.050 0.000 0.208 21 L C 2.878 179.658 176.870 -0.150 0.000 1.077 21 L CA 2.084 56.808 54.840 -0.194 0.000 0.747 21 L CB -1.599 40.514 42.059 0.091 0.000 0.896 21 L HN 0.316 nan 8.230 nan 0.000 0.432 22 S N -1.028 114.687 115.700 0.024 0.000 2.382 22 S HA -0.191 4.309 4.470 0.050 0.000 0.228 22 S C 2.317 176.854 174.600 -0.106 0.000 1.027 22 S CA 1.573 59.772 58.200 -0.001 0.000 0.991 22 S CB -0.303 62.970 63.200 0.122 0.000 0.823 22 S HN 0.651 nan 8.310 nan 0.000 0.469 23 S N 1.269 116.903 115.700 -0.109 0.000 2.383 23 S HA 0.018 4.518 4.470 0.050 0.000 0.227 23 S C 1.910 176.401 174.600 -0.182 0.000 1.026 23 S CA 1.091 59.225 58.200 -0.110 0.000 0.981 23 S CB -0.793 62.376 63.200 -0.052 0.000 0.818 23 S HN 0.555 nan 8.310 nan 0.000 0.472 24 L N 0.751 121.790 121.223 -0.307 0.000 2.046 24 L HA -0.013 4.357 4.340 0.050 0.000 0.208 24 L C 2.685 179.413 176.870 -0.237 0.000 1.077 24 L CA 1.219 55.871 54.840 -0.314 0.000 0.747 24 L CB -0.623 41.161 42.059 -0.458 0.000 0.896 24 L HN 0.318 nan 8.230 nan 0.000 0.432 25 L N -0.569 120.497 121.223 -0.262 0.000 2.083 25 L HA -0.203 4.167 4.340 0.050 0.000 0.209 25 L C 2.820 179.579 176.870 -0.185 0.000 1.083 25 L CA 1.138 55.823 54.840 -0.258 0.000 0.752 25 L CB -0.512 41.318 42.059 -0.382 0.000 0.899 25 L HN 0.294 nan 8.230 nan 0.000 0.433 26 R N -0.278 120.131 120.500 -0.152 0.000 2.075 26 R HA -0.125 4.245 4.340 0.050 0.000 0.232 26 R C 2.177 178.427 176.300 -0.084 0.000 1.126 26 R CA 1.879 57.918 56.100 -0.102 0.000 0.963 26 R CB -0.147 30.108 30.300 -0.074 0.000 0.858 26 R HN 0.197 nan 8.270 nan 0.000 0.435 27 T N -0.023 114.478 114.554 -0.087 0.000 2.770 27 T HA -0.044 4.336 4.350 0.050 0.000 0.263 27 T C 2.233 176.892 174.700 -0.068 0.000 1.039 27 T CA 1.842 63.902 62.100 -0.067 0.000 1.142 27 T CB -0.158 68.672 68.868 -0.063 0.000 0.868 27 T HN 0.454 nan 8.240 nan 0.000 0.435 28 R N 1.204 121.651 120.500 -0.088 0.000 2.140 28 R HA 0.483 4.853 4.340 0.050 0.000 0.213 28 R C 1.485 177.737 176.300 -0.080 0.000 1.059 28 R CA 0.915 56.967 56.100 -0.080 0.000 1.000 28 R CB -0.971 29.272 30.300 -0.094 0.000 0.910 28 R HN 0.480 nan 8.270 nan 0.000 0.455 29 G N -2.361 106.381 108.800 -0.097 0.000 2.531 29 G HA2 0.431 4.421 3.960 0.050 0.000 0.313 29 G HA3 0.431 4.421 3.960 0.050 0.000 0.313 29 G C 0.086 174.940 174.900 -0.076 0.000 1.238 29 G CA 0.140 45.183 45.100 -0.094 0.000 0.994 29 G HN 0.972 nan 8.290 nan 0.000 0.493 30 C N 0.769 120.027 119.300 -0.070 0.000 2.439 30 C HA 0.698 5.188 4.460 0.050 0.000 0.298 30 C C 0.000 174.951 174.990 -0.065 0.000 1.094 30 C CA -0.704 58.279 59.018 -0.058 0.000 1.609 30 C CB -0.825 26.888 27.740 -0.045 0.000 1.723 30 C HN 0.351 nan 8.230 nan 0.000 0.423 31 V N 4.183 124.051 119.914 -0.077 0.000 2.409 31 V HA 0.591 4.740 4.120 0.050 0.000 0.291 31 V C 0.744 176.800 176.094 -0.062 0.000 1.020 31 V CA -0.372 61.878 62.300 -0.083 0.000 0.848 31 V CB 1.484 33.231 31.823 -0.127 0.000 0.990 31 V HN 0.933 nan 8.190 nan 0.000 0.430 32 S N 3.584 119.256 115.700 -0.047 0.000 2.569 32 S HA 0.119 4.619 4.470 0.050 0.000 0.274 32 S C 0.910 175.493 174.600 -0.028 0.000 1.353 32 S CA -0.201 57.980 58.200 -0.033 0.000 1.023 32 S CB 0.811 63.996 63.200 -0.025 0.000 0.876 32 S HN 0.693 nan 8.310 nan 0.000 0.540 33 E N 0.570 120.759 120.200 -0.019 0.000 2.204 33 E HA -0.144 4.236 4.350 0.050 0.000 0.194 33 E C 2.005 178.603 176.600 -0.003 0.000 0.989 33 E CA 0.758 57.151 56.400 -0.011 0.000 0.824 33 E CB -0.361 29.335 29.700 -0.007 0.000 0.756 33 E HN 0.801 nan 8.360 nan 0.000 0.477 34 Q N 1.379 121.176 119.800 -0.005 0.000 2.050 34 Q HA -0.159 4.211 4.340 0.050 0.000 0.202 34 Q C 2.023 178.027 176.000 0.006 0.000 0.980 34 Q CA 1.367 57.169 55.803 -0.001 0.000 0.840 34 Q CB -0.045 28.690 28.738 -0.005 0.000 0.898 34 Q HN 0.223 nan 8.270 nan 0.000 0.424 35 R N -0.202 120.298 120.500 -0.000 0.000 2.075 35 R HA -0.024 4.346 4.340 0.050 0.000 0.232 35 R C 2.633 178.956 176.300 0.039 0.000 1.126 35 R CA 1.232 57.337 56.100 0.009 0.000 0.963 35 R CB -0.300 29.988 30.300 -0.019 0.000 0.858 35 R HN 0.252 nan 8.270 nan 0.000 0.435 36 L N 0.852 122.086 121.223 0.017 0.000 2.083 36 L HA -0.217 4.153 4.340 0.050 0.000 0.209 36 L C 3.054 179.985 176.870 0.102 0.000 1.083 36 L CA 1.872 56.742 54.840 0.050 0.000 0.752 36 L CB -0.750 41.310 42.059 0.001 0.000 0.899 36 L HN 0.301 nan 8.230 nan 0.000 0.433 37 K N -0.058 120.374 120.400 0.053 0.000 2.057 37 K HA -0.093 4.257 4.320 0.050 0.000 0.206 37 K C 1.970 178.591 176.600 0.035 0.000 1.050 37 K CA 1.752 58.061 56.287 0.037 0.000 0.935 37 K CB -1.351 31.158 32.500 0.015 0.000 0.715 37 K HN 0.136 nan 8.250 nan 0.000 0.439 38 V N 0.064 120.002 119.914 0.041 0.000 2.287 38 V HA -0.182 3.968 4.120 0.050 0.000 0.248 38 V C 2.285 178.402 176.094 0.038 0.000 1.053 38 V CA 2.079 64.396 62.300 0.028 0.000 1.027 38 V CB -0.606 31.235 31.823 0.030 0.000 0.646 38 V HN 0.622 nan 8.190 nan 0.000 0.447 39 F N 1.153 121.071 119.950 -0.054 0.000 2.102 39 F HA -0.188 4.368 4.527 0.049 0.000 0.298 39 F C 2.587 178.346 175.800 -0.067 0.000 1.105 39 F CA 2.043 60.005 58.000 -0.064 0.000 1.239 39 F CB -0.379 38.581 39.000 -0.067 0.000 0.991 39 F HN 0.070 nan 8.300 nan 0.000 0.474 40 S N 0.276 115.982 115.700 0.010 0.000 2.356 40 S HA -0.113 4.387 4.470 0.050 0.000 0.223 40 S C 2.300 176.796 174.600 -0.173 0.000 1.032 40 S CA 1.207 59.349 58.200 -0.096 0.000 1.005 40 S CB -1.260 61.956 63.200 0.028 0.000 0.867 40 S HN 0.627 nan 8.310 nan 0.000 0.449 41 G N 1.247 109.979 108.800 -0.115 0.000 2.421 41 G HA2 -0.080 3.910 3.960 0.050 0.000 0.216 41 G HA3 -0.080 3.910 3.960 0.050 0.000 0.216 41 G C 1.557 176.359 174.900 -0.162 0.000 1.171 41 G CA 0.950 45.980 45.100 -0.117 0.000 0.775 41 G HN 0.581 nan 8.290 nan 0.000 0.543 42 A N 0.072 122.781 122.820 -0.185 0.000 1.930 42 A HA 0.156 4.506 4.320 0.050 0.000 0.217 42 A C 2.333 179.751 177.584 -0.276 0.000 1.175 42 A CA 1.532 53.452 52.037 -0.196 0.000 0.627 42 A CB -0.361 18.538 19.000 -0.167 0.000 0.815 42 A HN 0.391 nan 8.150 nan 0.000 0.443 43 L N -0.213 120.758 121.223 -0.419 0.000 2.093 43 L HA -0.136 4.234 4.340 0.050 0.000 0.208 43 L C 2.446 179.113 176.870 -0.340 0.000 1.085 43 L CA 2.014 56.575 54.840 -0.464 0.000 0.755 43 L CB -0.658 40.961 42.059 -0.733 0.000 0.904 43 L HN 0.481 nan 8.230 nan 0.000 0.435 44 Q N -0.514 119.116 119.800 -0.283 0.000 2.084 44 Q HA -0.239 4.131 4.340 0.050 0.000 0.202 44 Q C 2.227 178.091 176.000 -0.226 0.000 0.978 44 Q CA 2.218 57.883 55.803 -0.230 0.000 0.844 44 Q CB -0.323 28.310 28.738 -0.175 0.000 0.898 44 Q HN 0.762 nan 8.270 nan 0.000 0.426 45 E N 0.839 120.920 120.200 -0.200 0.000 2.051 45 E HA -0.125 4.254 4.350 0.050 0.000 0.192 45 E C 1.945 178.433 176.600 -0.187 0.000 0.991 45 E CA 1.323 57.620 56.400 -0.172 0.000 0.799 45 E CB -0.885 28.733 29.700 -0.137 0.000 0.748 45 E HN 0.497 nan 8.360 nan 0.000 0.449 46 A N 0.320 123.014 122.820 -0.210 0.000 1.902 46 A HA 0.049 4.399 4.320 0.050 0.000 0.217 46 A C 2.507 179.942 177.584 -0.249 0.000 1.181 46 A CA 1.527 53.440 52.037 -0.206 0.000 0.623 46 A CB -0.369 18.496 19.000 -0.225 0.000 0.818 46 A HN 0.455 nan 8.150 nan 0.000 0.443 47 L N -0.814 120.197 121.223 -0.353 0.000 2.156 47 L HA -0.113 4.257 4.340 0.050 0.000 0.208 47 L C 2.680 179.219 176.870 -0.552 0.000 1.095 47 L CA 1.466 55.956 54.840 -0.583 0.000 0.770 47 L CB -0.717 40.926 42.059 -0.692 0.000 0.914 47 L HN 0.341 nan 8.230 nan 0.000 0.439 48 T N -0.467 113.879 114.554 -0.346 0.000 2.737 48 T HA -0.188 4.192 4.350 0.050 0.000 0.265 48 T C 2.228 176.821 174.700 -0.178 0.000 1.038 48 T CA 1.695 63.638 62.100 -0.262 0.000 1.144 48 T CB -0.269 68.465 68.868 -0.223 0.000 0.866 48 T HN 0.570 nan 8.240 nan 0.000 0.434 49 E N 1.144 121.257 120.200 -0.144 0.000 2.077 49 E HA -0.238 4.142 4.350 0.050 0.000 0.193 49 E C 1.831 178.421 176.600 -0.017 0.000 0.989 49 E CA 1.874 58.219 56.400 -0.092 0.000 0.800 49 E CB -1.209 28.450 29.700 -0.068 0.000 0.746 49 E HN 0.761 nan 8.360 nan 0.000 0.452 50 H N -1.147 117.865 119.070 -0.096 0.000 2.387 50 H HA -0.048 4.535 4.556 0.044 0.000 0.299 50 H C 1.502 177.057 175.328 0.377 0.000 1.090 50 H CA 1.849 57.937 56.048 0.067 0.000 1.332 50 H CB -0.094 29.625 29.762 -0.071 0.000 1.386 50 H HN 0.469 nan 8.280 nan 0.000 0.516 51 Y N 0.391 120.761 120.300 0.116 0.000 2.511 51 Y HA 0.102 4.681 4.550 0.048 0.000 0.279 51 Y C 2.284 178.199 175.900 0.026 0.000 1.157 51 Y CA 0.123 58.308 58.100 0.142 0.000 1.300 51 Y CB -0.329 38.167 38.460 0.060 0.000 1.052 51 Y HN 0.207 nan 8.280 nan 0.000 0.529 52 K N 0.328 120.739 120.400 0.018 0.000 2.044 52 K HA -0.219 4.131 4.320 0.050 0.000 0.210 52 K C 0.807 177.338 176.600 -0.116 0.000 1.049 52 K CA 2.058 58.248 56.287 -0.161 0.000 0.927 52 K CB -0.265 32.017 32.500 -0.364 0.000 0.713 52 K HN 0.476 nan 8.250 nan 0.000 0.443 53 H N -2.245 116.780 119.070 -0.076 0.000 2.526 53 H HA 0.062 4.647 4.556 0.047 0.000 0.274 53 H C -0.215 174.738 175.328 -0.626 0.000 0.999 53 H CA -0.055 55.803 56.048 -0.318 0.000 1.157 53 H CB 0.299 29.853 29.762 -0.347 0.000 1.407 53 H HN 0.299 nan 8.280 nan 0.000 0.568 54 H N -0.338 118.629 119.070 -0.173 0.000 2.779 54 H HA 0.108 4.696 4.556 0.053 0.000 0.230 54 H C -1.235 173.949 175.328 -0.240 0.000 1.365 54 H CA -0.304 55.603 56.048 -0.235 0.000 1.086 54 H CB 0.313 29.851 29.762 -0.373 0.000 2.038 54 H HN 0.385 nan 8.280 nan 0.000 0.558 55 W N 1.924 122.696 121.300 -0.880 0.000 2.884 55 W HA 0.329 5.016 4.660 0.046 0.000 0.336 55 W C -2.250 173.754 176.519 -0.858 0.000 1.038 55 W CA -0.945 56.042 57.345 -0.597 0.000 1.247 55 W CB 1.036 30.321 29.460 -0.293 0.000 1.351 55 W HN 0.126 nan 8.180 nan 0.000 0.446 56 F N 7.056 126.835 119.950 -0.286 0.000 2.691 56 F HA 0.286 4.840 4.527 0.045 0.000 0.371 56 F C -1.751 173.873 175.800 -0.294 0.000 1.159 56 F CA -2.147 55.739 58.000 -0.189 0.000 1.174 56 F CB 0.895 39.828 39.000 -0.111 0.000 1.419 56 F HN 0.034 nan 8.300 nan 0.000 0.514 57 P HA -0.167 nan 4.420 nan 0.000 0.218 57 P C 1.032 178.396 177.300 0.106 0.000 1.146 57 P CA 1.410 64.447 63.100 -0.105 0.000 0.813 57 P CB 0.366 32.099 31.700 0.056 0.000 0.778 58 E N -0.840 119.417 120.200 0.094 0.000 2.427 58 E HA -0.013 4.366 4.350 0.050 0.000 0.196 58 E C 0.295 176.919 176.600 0.040 0.000 1.028 58 E CA 0.802 57.248 56.400 0.078 0.000 0.864 58 E CB -0.216 29.523 29.700 0.065 0.000 0.813 58 E HN 0.246 nan 8.360 nan 0.000 0.514 59 K N -0.089 120.331 120.400 0.033 0.000 2.920 59 K HA 0.189 4.539 4.320 0.050 0.000 0.175 59 K C -2.338 174.251 176.600 -0.018 0.000 1.099 59 K CA -1.237 55.048 56.287 -0.004 0.000 0.939 59 K CB 1.697 34.173 32.500 -0.039 0.000 1.148 59 K HN -0.131 nan 8.250 nan 0.000 0.613 60 P HA -0.233 nan 4.420 nan 0.000 0.219 60 P C 1.332 178.586 177.300 -0.075 0.000 1.146 60 P CA 1.236 64.279 63.100 -0.095 0.000 0.808 60 P CB 0.271 31.951 31.700 -0.032 0.000 0.779 61 S N -1.078 114.594 115.700 -0.045 0.000 2.423 61 S HA -0.121 4.379 4.470 0.050 0.000 0.231 61 S C 1.103 175.701 174.600 -0.003 0.000 1.014 61 S CA 0.344 58.524 58.200 -0.034 0.000 0.965 61 S CB -0.912 62.262 63.200 -0.043 0.000 0.785 61 S HN 0.055 nan 8.310 nan 0.000 0.495 62 K N 1.401 121.799 120.400 -0.003 0.000 2.402 62 K HA 0.355 4.705 4.320 0.050 0.000 0.285 62 K C 1.062 177.758 176.600 0.160 0.000 1.054 62 K CA 0.773 57.066 56.287 0.009 0.000 1.001 62 K CB -0.398 32.016 32.500 -0.142 0.000 0.946 62 K HN 0.470 nan 8.250 nan 0.000 0.473 63 G N 2.187 111.085 108.800 0.162 0.000 2.176 63 G HA2 -0.311 3.679 3.960 0.050 0.000 0.253 63 G HA3 -0.311 3.679 3.960 0.050 0.000 0.253 63 G C 0.848 175.862 174.900 0.191 0.000 0.979 63 G CA 0.538 45.778 45.100 0.233 0.000 0.641 63 G HN 0.633 nan 8.290 nan 0.000 0.530 64 S N -0.111 115.670 115.700 0.136 0.000 2.382 64 S HA 0.052 4.552 4.470 0.050 0.000 0.228 64 S C 2.605 177.340 174.600 0.226 0.000 1.027 64 S CA 2.063 60.353 58.200 0.151 0.000 0.991 64 S CB -0.549 62.714 63.200 0.105 0.000 0.823 64 S HN 1.415 nan 8.310 nan 0.000 0.469 65 G N -0.714 108.210 108.800 0.206 0.000 2.408 65 G HA2 -0.200 3.790 3.960 0.050 0.000 0.217 65 G HA3 -0.200 3.790 3.960 0.050 0.000 0.217 65 G C 1.269 176.283 174.900 0.190 0.000 1.150 65 G CA 0.889 46.113 45.100 0.206 0.000 0.776 65 G HN 0.643 nan 8.290 nan 0.000 0.542 66 Y N 1.277 121.618 120.300 0.068 0.000 2.200 66 Y HA -0.013 4.559 4.550 0.037 0.000 0.290 66 Y C 2.885 178.822 175.900 0.062 0.000 1.137 66 Y CA 1.657 59.773 58.100 0.026 0.000 1.163 66 Y CB 0.032 38.448 38.460 -0.072 0.000 0.988 66 Y HN 0.059 nan 8.280 nan 0.000 0.518 67 R N -0.097 120.494 120.500 0.153 0.000 2.200 67 R HA 0.033 4.403 4.340 0.050 0.000 0.208 67 R C 0.987 177.356 176.300 0.114 0.000 1.033 67 R CA 0.533 56.630 56.100 -0.005 0.000 1.000 67 R CB -0.629 29.462 30.300 -0.348 0.000 0.906 67 R HN 0.419 nan 8.270 nan 0.000 0.462 68 C N 0.880 120.241 119.300 0.102 0.000 2.657 68 C HA 0.330 4.820 4.460 0.050 0.000 0.420 68 C C 0.577 175.553 174.990 -0.023 0.000 1.323 68 C CA -1.207 57.828 59.018 0.028 0.000 1.894 68 C CB -0.591 27.127 27.740 -0.035 0.000 2.681 68 C HN 0.207 nan 8.230 nan 0.000 0.613 69 I N 4.527 125.059 120.570 -0.063 0.000 2.339 69 I HA 0.494 4.694 4.170 0.050 0.000 0.290 69 I C 0.559 176.606 176.117 -0.116 0.000 0.994 69 I CA -0.110 61.156 61.300 -0.057 0.000 1.191 69 I CB 0.629 38.624 38.000 -0.009 0.000 1.343 69 I HN 0.742 nan 8.210 nan 0.000 0.458 70 R N 6.776 127.220 120.500 -0.093 0.000 2.670 70 R HA 0.714 5.084 4.340 0.050 0.000 0.289 70 R C -1.125 175.143 176.300 -0.053 0.000 0.965 70 R CA -0.864 55.183 56.100 -0.089 0.000 0.899 70 R CB 2.738 32.995 30.300 -0.072 0.000 1.173 70 R HN 0.526 nan 8.270 nan 0.000 0.456 71 I N 1.904 122.453 120.570 -0.036 0.000 2.439 71 I HA 0.319 4.519 4.170 0.050 0.000 0.285 71 I C 0.276 176.412 176.117 0.031 0.000 1.021 71 I CA -0.175 61.121 61.300 -0.007 0.000 1.091 71 I CB 1.539 39.527 38.000 -0.020 0.000 1.242 71 I HN 0.893 nan 8.210 nan 0.000 0.439 72 N N 1.646 120.381 118.700 0.060 0.000 3.293 72 N HA 0.347 5.117 4.740 0.050 0.000 0.301 72 N C 1.495 177.056 175.510 0.084 0.000 1.491 72 N CA 0.492 53.577 53.050 0.058 0.000 0.769 72 N CB -0.554 37.953 38.487 0.034 0.000 2.393 72 N HN 0.661 nan 8.380 nan 0.000 0.487 73 H N -1.120 117.973 119.070 0.039 0.000 2.422 73 H HA 0.389 4.975 4.556 0.050 0.000 0.298 73 H C 1.501 176.867 175.328 0.062 0.000 1.098 73 H CA 2.835 58.884 56.048 0.001 0.000 1.315 73 H CB -0.912 28.842 29.762 -0.012 0.000 1.382 73 H HN 1.059 nan 8.280 nan 0.000 0.523 77 P HA -0.038 nan 4.420 nan 0.000 0.219 77 P C 1.573 178.801 177.300 -0.120 0.000 1.150 77 P CA 0.785 63.829 63.100 -0.093 0.000 0.814 77 P CB 0.361 32.008 31.700 -0.089 0.000 0.787 78 I N -0.485 119.981 120.570 -0.173 0.000 2.252 78 I HA -0.171 4.029 4.170 0.050 0.000 0.245 78 I C 2.400 178.431 176.117 -0.142 0.000 1.102 78 I CA 0.989 62.172 61.300 -0.196 0.000 1.385 78 I CB -0.599 37.222 38.000 -0.298 0.000 1.064 78 I HN -0.162 nan 8.210 nan 0.000 0.414 79 I N 0.640 121.145 120.570 -0.108 0.000 2.208 79 I HA -0.249 3.951 4.170 0.050 0.000 0.245 79 I C 2.688 178.805 176.117 -0.000 0.000 1.097 79 I CA 1.513 62.795 61.300 -0.030 0.000 1.363 79 I CB -1.380 36.609 38.000 -0.017 0.000 1.051 79 I HN 0.172 nan 8.210 nan 0.000 0.413 80 S N 1.089 116.761 115.700 -0.047 0.000 2.356 80 S HA -0.207 4.293 4.470 0.050 0.000 0.223 80 S C 2.007 176.592 174.600 -0.025 0.000 1.032 80 S CA 1.795 59.970 58.200 -0.042 0.000 1.005 80 S CB -0.315 62.853 63.200 -0.052 0.000 0.867 80 S HN 0.546 nan 8.310 nan 0.000 0.449 81 R N 1.006 121.482 120.500 -0.042 0.000 2.092 81 R HA 0.045 4.415 4.340 0.050 0.000 0.231 81 R C 1.908 178.191 176.300 -0.028 0.000 1.119 81 R CA 1.257 57.334 56.100 -0.038 0.000 0.970 81 R CB -0.816 29.451 30.300 -0.055 0.000 0.864 81 R HN 0.233 nan 8.270 nan 0.000 0.440 82 V N 1.717 121.608 119.914 -0.038 0.000 2.358 82 V HA -0.137 4.013 4.120 0.050 0.000 0.246 82 V C 2.727 178.887 176.094 0.110 0.000 1.047 82 V CA 1.770 64.051 62.300 -0.031 0.000 1.035 82 V CB -0.644 31.071 31.823 -0.179 0.000 0.658 82 V HN 0.571 nan 8.190 nan 0.000 0.452 83 A N -0.407 122.525 122.820 0.186 0.000 1.940 83 A HA -0.235 4.115 4.320 0.050 0.000 0.219 83 A C 2.493 180.113 177.584 0.059 0.000 1.176 83 A CA 2.297 54.438 52.037 0.173 0.000 0.631 83 A CB -0.710 18.335 19.000 0.076 0.000 0.814 83 A HN 0.488 nan 8.150 nan 0.000 0.446 84 S N -0.508 115.209 115.700 0.028 0.000 2.382 84 S HA -0.195 4.305 4.470 0.050 0.000 0.228 84 S C 2.014 176.619 174.600 0.008 0.000 1.027 84 S CA 1.481 59.684 58.200 0.005 0.000 0.991 84 S CB -0.304 62.892 63.200 -0.005 0.000 0.823 84 S HN 0.721 nan 8.310 nan 0.000 0.469 85 Q N 0.269 120.079 119.800 0.017 0.000 2.291 85 Q HA -0.038 4.332 4.340 0.050 0.000 0.206 85 Q C 1.672 177.685 176.000 0.022 0.000 0.976 85 Q CA 1.004 56.814 55.803 0.012 0.000 0.875 85 Q CB -0.313 28.427 28.738 0.002 0.000 0.927 85 Q HN 0.790 nan 8.270 nan 0.000 0.450 86 I N -4.857 115.738 120.570 0.041 0.000 3.914 86 I HA 0.456 4.656 4.170 0.050 0.000 0.333 86 I C 0.732 176.845 176.117 -0.006 0.000 1.449 86 I CA 0.197 61.512 61.300 0.026 0.000 1.135 86 I CB 0.434 38.466 38.000 0.052 0.000 1.073 86 I HN 0.066 nan 8.210 nan 0.000 0.401 87 G N 1.835 110.631 108.800 -0.008 0.000 2.137 87 G HA2 -0.221 3.769 3.960 0.050 0.000 0.237 87 G HA3 -0.221 3.769 3.960 0.050 0.000 0.237 87 G C -0.163 174.718 174.900 -0.032 0.000 1.002 87 G CA 0.115 45.203 45.100 -0.019 0.000 0.702 87 G HN 0.416 nan 8.290 nan 0.000 0.515 88 L N 1.753 122.952 121.223 -0.039 0.000 2.282 88 L HA 0.600 4.970 4.340 0.050 0.000 0.288 88 L C 1.168 178.013 176.870 -0.042 0.000 1.033 88 L CA -0.335 54.470 54.840 -0.057 0.000 0.807 88 L CB 1.706 43.706 42.059 -0.100 0.000 1.209 88 L HN 0.392 nan 8.230 nan 0.000 0.423 89 S N 1.694 117.372 115.700 -0.036 0.000 2.669 89 S HA 0.226 4.726 4.470 0.050 0.000 0.270 89 S C 0.643 175.226 174.600 -0.028 0.000 1.225 89 S CA -0.637 57.549 58.200 -0.023 0.000 0.991 89 S CB 1.481 64.675 63.200 -0.010 0.000 0.987 89 S HN 0.691 nan 8.310 nan 0.000 0.552 90 Q N 0.474 120.268 119.800 -0.009 0.000 2.084 90 Q HA -0.031 4.339 4.340 0.050 0.000 0.202 90 Q C -0.760 175.287 176.000 0.079 0.000 0.978 90 Q CA 1.486 57.280 55.803 -0.014 0.000 0.844 90 Q CB -1.517 27.240 28.738 0.031 0.000 0.898 90 Q HN 0.631 nan 8.270 nan 0.000 0.426 91 P HA -0.201 nan 4.420 nan 0.000 0.216 91 P C 1.001 178.345 177.300 0.074 0.000 1.153 91 P CA 1.411 64.589 63.100 0.130 0.000 0.858 91 P CB -0.009 31.723 31.700 0.054 0.000 0.789 92 Q N -0.868 118.939 119.800 0.012 0.000 2.050 92 Q HA -0.142 4.228 4.340 0.050 0.000 0.202 92 Q C 2.215 178.184 176.000 -0.052 0.000 0.980 92 Q CA 1.268 57.057 55.803 -0.025 0.000 0.840 92 Q CB -0.748 27.961 28.738 -0.048 0.000 0.898 92 Q HN 0.250 nan 8.270 nan 0.000 0.424 93 L N -0.103 121.065 121.223 -0.091 0.000 2.079 93 L HA -0.246 4.124 4.340 0.050 0.000 0.210 93 L C 2.414 179.194 176.870 -0.150 0.000 1.081 93 L CA 1.026 55.771 54.840 -0.159 0.000 0.752 93 L CB -0.596 41.332 42.059 -0.220 0.000 0.896 93 L HN 0.380 nan 8.230 nan 0.000 0.433 94 H N -0.050 118.990 119.070 -0.051 0.000 2.421 94 H HA -0.151 4.434 4.556 0.047 0.000 0.298 94 H C 2.245 177.547 175.328 -0.045 0.000 1.087 94 H CA 1.446 57.468 56.048 -0.042 0.000 1.330 94 H CB 0.098 29.841 29.762 -0.032 0.000 1.388 94 H HN 0.538 nan 8.280 nan 0.000 0.526 95 Q N -0.205 119.632 119.800 0.063 0.000 2.163 95 Q HA 0.030 4.400 4.340 0.050 0.000 0.198 95 Q C 2.431 178.415 176.000 -0.027 0.000 0.954 95 Q CA 0.494 56.305 55.803 0.014 0.000 0.851 95 Q CB 0.355 29.094 28.738 0.002 0.000 0.928 95 Q HN 0.363 nan 8.270 nan 0.000 0.459 96 L N 0.160 121.346 121.223 -0.061 0.000 2.209 96 L HA 0.079 4.449 4.340 0.050 0.000 0.207 96 L C 0.831 177.630 176.870 -0.118 0.000 1.094 96 L CA 0.225 55.006 54.840 -0.098 0.000 0.790 96 L CB 0.130 42.109 42.059 -0.133 0.000 0.932 96 L HN 0.111 nan 8.230 nan 0.000 0.447 97 L N -0.287 120.866 121.223 -0.117 0.000 2.399 97 L HA 0.347 4.717 4.340 0.050 0.000 0.265 97 L C -2.080 174.749 176.870 -0.069 0.000 1.089 97 L CA -2.127 52.635 54.840 -0.129 0.000 0.802 97 L CB 0.427 42.400 42.059 -0.145 0.000 1.180 97 L HN -0.229 nan 8.230 nan 0.000 0.454 98 P HA -0.027 nan 4.420 nan 0.000 0.267 98 P C 0.300 177.613 177.300 0.022 0.000 1.200 98 P CA 0.053 63.153 63.100 0.001 0.000 0.772 98 P CB 0.777 32.499 31.700 0.036 0.000 0.855 99 S N 1.453 117.177 115.700 0.041 0.000 2.436 99 S HA -0.047 4.453 4.470 0.050 0.000 0.228 99 S C 1.067 175.700 174.600 0.056 0.000 1.014 99 S CA 1.298 59.533 58.200 0.057 0.000 0.950 99 S CB -0.478 62.750 63.200 0.047 0.000 0.784 99 S HN 0.552 nan 8.310 nan 0.000 0.504 100 E N 0.544 120.775 120.200 0.051 0.000 3.846 100 E HA 0.554 4.934 4.350 0.050 0.000 0.216 100 E C -0.680 175.945 176.600 0.042 0.000 1.092 100 E CA -0.506 55.921 56.400 0.044 0.000 1.370 100 E CB -0.043 29.685 29.700 0.047 0.000 1.227 100 E HN 0.462 nan 8.360 nan 0.000 0.442 101 L N 0.787 122.028 121.223 0.031 0.000 2.312 101 L HA 0.706 5.076 4.340 0.050 0.000 0.281 101 L C -0.275 176.559 176.870 -0.060 0.000 1.070 101 L CA 0.132 54.990 54.840 0.031 0.000 0.805 101 L CB 2.094 44.179 42.059 0.044 0.000 1.174 101 L HN 0.119 nan 8.230 nan 0.000 0.434 102 T N 6.373 120.839 114.554 -0.146 0.000 2.812 102 T HA 0.553 4.933 4.350 0.050 0.000 0.282 102 T C -1.144 173.231 174.700 -0.542 0.000 0.990 102 T CA -0.245 61.582 62.100 -0.454 0.000 0.960 102 T CB 1.212 69.639 68.868 -0.735 0.000 0.948 102 T HN 0.499 nan 8.240 nan 0.000 0.438 103 L N 3.896 124.848 121.223 -0.453 0.000 2.372 103 L HA 0.567 4.937 4.340 0.050 0.000 0.273 103 L C -1.539 175.217 176.870 -0.190 0.000 0.989 103 L CA -0.665 54.056 54.840 -0.198 0.000 0.841 103 L CB 0.715 42.777 42.059 0.005 0.000 1.225 103 L HN 0.641 nan 8.230 nan 0.000 0.414 104 W N 5.999 127.372 121.300 0.122 0.000 2.361 104 W HA 0.553 5.235 4.660 0.037 0.000 0.309 104 W C -0.812 175.776 176.519 0.115 0.000 1.122 104 W CA -0.716 56.688 57.345 0.099 0.000 1.208 104 W CB 1.804 31.307 29.460 0.071 0.000 1.246 104 W HN 0.204 nan 8.180 nan 0.000 0.490 105 V N 4.718 124.820 119.914 0.313 0.000 2.305 105 V HA 0.198 4.348 4.120 0.050 0.000 0.275 105 V C -0.337 175.911 176.094 0.256 0.000 1.020 105 V CA -0.554 61.921 62.300 0.292 0.000 0.811 105 V CB 0.940 32.981 31.823 0.365 0.000 1.031 105 V HN 0.376 nan 8.190 nan 0.000 0.439 106 D N 4.793 125.308 120.400 0.191 0.000 2.419 106 D HA 0.463 5.133 4.640 0.050 0.000 0.234 106 D C -2.871 173.329 176.300 -0.166 0.000 1.014 106 D CA -1.826 52.149 54.000 -0.042 0.000 0.919 106 D CB 2.399 43.189 40.800 -0.017 0.000 1.366 106 D HN 0.144 nan 8.370 nan 0.000 0.490 107 P HA -0.042 nan 4.420 nan 0.000 0.260 107 P C -0.474 176.707 177.300 -0.198 0.000 1.185 107 P CA 0.582 63.279 63.100 -0.672 0.000 0.763 107 P CB -0.128 31.044 31.700 -0.882 0.000 0.776 108 Y N -0.099 120.325 120.300 0.206 0.000 4.936 108 Y HA -0.242 4.338 4.550 0.050 0.000 0.260 108 Y C 0.509 176.574 175.900 0.274 0.000 0.928 108 Y CA 1.228 59.481 58.100 0.254 0.000 1.869 108 Y CB -1.975 36.548 38.460 0.105 0.000 1.344 108 Y HN 0.428 nan 8.280 nan 0.000 0.521 109 E N 0.208 120.627 120.200 0.365 0.000 2.343 109 E HA 0.621 5.001 4.350 0.050 0.000 0.286 109 E C -1.649 175.126 176.600 0.293 0.000 0.915 109 E CA -0.569 56.021 56.400 0.317 0.000 0.784 109 E CB 1.765 31.570 29.700 0.176 0.000 1.251 109 E HN -0.036 nan 8.360 nan 0.000 0.407 110 V N 3.030 123.144 119.914 0.333 0.000 2.495 110 V HA 0.648 4.798 4.120 0.050 0.000 0.298 110 V C -0.266 175.977 176.094 0.248 0.000 1.031 110 V CA -0.449 62.013 62.300 0.269 0.000 0.871 110 V CB 1.515 33.469 31.823 0.219 0.000 0.988 110 V HN 0.745 nan 8.190 nan 0.000 0.432 111 S N 3.839 119.712 115.700 0.289 0.000 2.607 111 S HA 0.931 5.431 4.470 0.050 0.000 0.273 111 S C -1.206 173.649 174.600 0.424 0.000 1.148 111 S CA -0.809 57.559 58.200 0.280 0.000 0.833 111 S CB 2.293 65.622 63.200 0.214 0.000 1.130 111 S HN 1.103 nan 8.310 nan 0.000 0.470 112 Y N -1.060 119.336 120.300 0.161 0.000 2.670 112 Y HA 0.830 5.409 4.550 0.047 0.000 0.334 112 Y C -0.957 175.042 175.900 0.164 0.000 1.185 112 Y CA -1.236 56.913 58.100 0.081 0.000 1.053 112 Y CB 1.354 39.720 38.460 -0.157 0.000 1.298 112 Y HN 0.997 nan 8.280 nan 0.000 0.459 113 R N 2.287 122.911 120.500 0.207 0.000 2.574 113 R HA 0.647 5.017 4.340 0.050 0.000 0.288 113 R C -2.144 174.281 176.300 0.208 0.000 1.004 113 R CA -0.713 55.483 56.100 0.160 0.000 0.895 113 R CB 1.623 32.062 30.300 0.233 0.000 1.191 113 R HN 0.914 nan 8.270 nan 0.000 0.444 114 I N 4.250 124.949 120.570 0.216 0.000 2.312 114 I HA 0.451 4.651 4.170 0.050 0.000 0.290 114 I C 0.368 176.555 176.117 0.116 0.000 1.008 114 I CA -0.056 61.355 61.300 0.186 0.000 1.226 114 I CB 1.669 39.806 38.000 0.228 0.000 1.371 114 I HN 0.937 nan 8.210 nan 0.000 0.468 115 G N 4.429 113.283 108.800 0.089 0.000 2.721 115 G HA2 -0.173 3.817 3.960 0.050 0.000 0.686 115 G HA3 -0.173 3.817 3.960 0.050 0.000 0.686 115 G C 0.230 175.174 174.900 0.072 0.000 1.236 115 G CA -0.610 44.532 45.100 0.070 0.000 0.786 115 G HN 0.751 nan 8.290 nan 0.000 0.616 116 E N 0.263 120.501 120.200 0.063 0.000 2.171 116 E HA -0.143 4.237 4.350 0.050 0.000 0.197 116 E C 1.078 177.721 176.600 0.072 0.000 0.997 116 E CA 1.535 57.976 56.400 0.069 0.000 0.810 116 E CB 0.071 29.805 29.700 0.055 0.000 0.738 116 E HN 0.532 nan 8.360 nan 0.000 0.467 117 D N -0.255 120.181 120.400 0.060 0.000 2.402 117 D HA 0.105 4.775 4.640 0.050 0.000 0.216 117 D C 0.528 176.859 176.300 0.051 0.000 1.128 117 D CA 0.092 54.123 54.000 0.052 0.000 0.833 117 D CB 0.341 41.165 40.800 0.040 0.000 0.971 117 D HN 0.040 nan 8.370 nan 0.000 0.503 118 G N 0.595 109.432 108.800 0.063 0.000 2.616 118 G HA2 0.328 4.318 3.960 0.050 0.000 0.268 118 G HA3 0.328 4.318 3.960 0.050 0.000 0.268 118 G C 0.455 175.381 174.900 0.043 0.000 1.213 118 G CA -0.351 44.782 45.100 0.056 0.000 0.926 118 G HN 0.140 nan 8.290 nan 0.000 0.523 119 S N -0.636 115.074 115.700 0.017 0.000 2.593 119 S HA 0.373 4.873 4.470 0.050 0.000 0.269 119 S C 0.254 174.832 174.600 -0.036 0.000 1.334 119 S CA -0.641 57.552 58.200 -0.012 0.000 1.015 119 S CB 0.914 64.095 63.200 -0.032 0.000 0.912 119 S HN 0.360 nan 8.310 nan 0.000 0.541 120 I N 1.294 121.837 120.570 -0.044 0.000 2.325 120 I HA 0.248 4.448 4.170 0.050 0.000 0.291 120 I C 0.239 176.258 176.117 -0.164 0.000 1.019 120 I CA -0.493 60.771 61.300 -0.059 0.000 1.302 120 I CB 0.482 38.457 38.000 -0.041 0.000 1.401 120 I HN 0.804 nan 8.210 nan 0.000 0.485 121 C N 7.675 126.762 119.300 -0.355 0.000 2.329 121 C HA 0.637 5.127 4.460 0.050 0.000 0.329 121 C C 0.172 175.007 174.990 -0.259 0.000 1.275 121 C CA -0.283 58.472 59.018 -0.439 0.000 1.726 121 C CB 0.827 27.947 27.740 -1.033 0.000 2.291 121 C HN 0.565 nan 8.230 nan 0.000 0.514 122 V N 8.423 128.281 119.914 -0.094 0.000 2.383 122 V HA 0.243 4.393 4.120 0.050 0.000 0.275 122 V C 0.716 176.849 176.094 0.066 0.000 1.036 122 V CA 0.084 62.390 62.300 0.011 0.000 0.889 122 V CB 1.415 33.247 31.823 0.014 0.000 0.985 122 V HN 0.958 nan 8.190 nan 0.000 0.459 123 L N 4.318 125.620 121.223 0.131 0.000 2.253 123 L HA 0.275 4.645 4.340 0.050 0.000 0.205 123 L C 0.092 177.094 176.870 0.220 0.000 1.078 123 L CA 0.761 55.696 54.840 0.159 0.000 0.805 123 L CB 0.261 42.392 42.059 0.120 0.000 0.963 123 L HN 0.667 nan 8.230 nan 0.000 0.459 124 Y N 0.261 120.611 120.300 0.083 0.000 2.441 124 Y HA 0.544 5.124 4.550 0.050 0.000 0.334 124 Y C -0.722 175.234 175.900 0.094 0.000 1.061 124 Y CA -0.596 57.558 58.100 0.091 0.000 1.032 124 Y CB 1.200 39.724 38.460 0.106 0.000 1.266 124 Y HN -0.141 nan 8.280 nan 0.000 0.441 125 E N 3.363 123.343 120.200 -0.366 0.000 2.292 125 E HA 0.732 5.112 4.350 0.050 0.000 0.272 125 E C -1.845 174.497 176.600 -0.430 0.000 0.881 125 E CA -0.846 55.408 56.400 -0.244 0.000 0.754 125 E CB 2.429 32.079 29.700 -0.085 0.000 1.201 125 E HN 0.601 nan 8.360 nan 0.000 0.425 126 E N -0.148 119.945 120.200 -0.178 0.000 2.413 126 E HA 0.728 5.108 4.350 0.050 0.000 0.277 126 E C -1.245 175.382 176.600 0.044 0.000 0.958 126 E CA 0.006 56.364 56.400 -0.071 0.000 0.779 126 E CB 2.137 31.834 29.700 -0.004 0.000 1.278 126 E HN 1.010 nan 8.360 nan 0.000 0.456 127 A N 3.467 126.277 122.820 -0.017 0.000 2.331 127 A HA 0.669 5.019 4.320 0.050 0.000 0.283 127 A C -2.118 175.341 177.584 -0.207 0.000 1.142 127 A CA -1.061 50.908 52.037 -0.114 0.000 0.812 127 A CB -0.276 18.677 19.000 -0.078 0.000 1.074 127 A HN 0.516 nan 8.150 nan 0.000 0.497 128 P HA 0.000 nan 4.420 nan 0.000 0.216 128 P CA 0.000 62.713 63.100 -0.644 0.000 0.800 128 P CB 0.000 31.246 31.700 -0.756 0.000 0.726