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 1vqn_1_T DATA FIRST_RESID 1 DATA SEQUENCE SKQPDKQRKS QRRAPLHERH KQVRATLSAD LREEYGQRNV RVNAGDTVEV DATA SEQUENCE LRGDFAGEEG EVINVDLDKA VIHVEDVTLE KTDGEEVPRP LDTSNVRVTD DATA SEQUENCE LDLEDEKREA RLESEDDSA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.002 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 K N -0.204 120.196 120.400 -0.001 0.000 2.323 2 K HA 0.196 4.516 4.320 0.000 0.000 0.197 2 K C 0.095 176.694 176.600 -0.001 0.000 1.043 2 K CA 0.021 56.308 56.287 -0.001 0.000 0.997 2 K CB -0.268 32.231 32.500 -0.001 0.000 0.807 2 K HN 0.609 nan 8.250 nan 0.000 0.497 3 Q N 2.057 121.856 119.800 -0.002 0.000 2.271 3 Q HA 0.065 4.405 4.340 0.000 0.000 0.273 3 Q C -2.023 173.975 176.000 -0.002 0.000 1.051 3 Q CA -1.652 54.150 55.803 -0.002 0.000 0.901 3 Q CB 0.917 29.654 28.738 -0.002 0.000 1.174 3 Q HN 0.031 nan 8.270 nan 0.000 0.385 4 P HA -0.224 nan 4.420 nan 0.000 0.216 4 P C 0.376 177.674 177.300 -0.004 0.000 1.150 4 P CA 1.259 64.357 63.100 -0.003 0.000 0.843 4 P CB 0.333 32.031 31.700 -0.002 0.000 0.787 5 D N -0.728 119.671 120.400 -0.003 0.000 2.084 5 D HA -0.145 4.495 4.640 0.000 0.000 0.194 5 D C 1.877 178.175 176.300 -0.005 0.000 0.990 5 D CA 1.181 55.179 54.000 -0.004 0.000 0.826 5 D CB -0.392 40.406 40.800 -0.003 0.000 0.971 5 D HN 0.109 nan 8.370 nan 0.000 0.453 6 K N 0.116 120.513 120.400 -0.004 0.000 2.097 6 K HA -0.133 4.187 4.320 0.000 0.000 0.206 6 K C 2.127 178.723 176.600 -0.007 0.000 1.049 6 K CA 0.744 57.028 56.287 -0.005 0.000 0.933 6 K CB -0.010 32.488 32.500 -0.004 0.000 0.717 6 K HN 0.199 nan 8.250 nan 0.000 0.442 7 Q N 0.690 120.486 119.800 -0.006 0.000 2.020 7 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 7 Q C 2.120 178.114 176.000 -0.010 0.000 0.982 7 Q CA 1.472 57.270 55.803 -0.008 0.000 0.838 7 Q CB -0.174 28.560 28.738 -0.006 0.000 0.899 7 Q HN 0.323 nan 8.270 nan 0.000 0.423 8 R N 0.484 120.979 120.500 -0.009 0.000 2.096 8 R HA -0.097 4.243 4.340 0.000 0.000 0.235 8 R C 2.363 178.656 176.300 -0.012 0.000 1.127 8 R CA 1.169 57.263 56.100 -0.010 0.000 0.968 8 R CB -0.185 30.110 30.300 -0.008 0.000 0.861 8 R HN 0.151 nan 8.270 nan 0.000 0.440 9 K N 0.998 121.391 120.400 -0.011 0.000 1.991 9 K HA -0.166 4.154 4.320 0.000 0.000 0.212 9 K C 2.219 178.810 176.600 -0.015 0.000 1.049 9 K CA 2.079 58.359 56.287 -0.011 0.000 0.932 9 K CB -0.124 32.371 32.500 -0.008 0.000 0.717 9 K HN 0.178 nan 8.250 nan 0.000 0.441 10 S N 0.194 115.886 115.700 -0.014 0.000 2.440 10 S HA -0.218 4.252 4.470 0.000 0.000 0.238 10 S C 1.870 176.454 174.600 -0.026 0.000 1.010 10 S CA 1.283 59.472 58.200 -0.018 0.000 0.972 10 S CB -0.262 62.929 63.200 -0.016 0.000 0.774 10 S HN 0.417 nan 8.310 nan 0.000 0.501 11 Q N 0.574 120.359 119.800 -0.025 0.000 2.089 11 Q HA 0.172 4.512 4.340 0.000 0.000 0.195 11 Q C 2.573 178.553 176.000 -0.033 0.000 0.963 11 Q CA 0.775 56.560 55.803 -0.030 0.000 0.834 11 Q CB -0.083 28.640 28.738 -0.025 0.000 0.906 11 Q HN 0.540 nan 8.270 nan 0.000 0.452 12 R N 0.359 120.843 120.500 -0.026 0.000 2.189 12 R HA -0.010 4.330 4.340 0.000 0.000 0.223 12 R C 1.470 177.753 176.300 -0.028 0.000 1.092 12 R CA 0.816 56.900 56.100 -0.026 0.000 0.989 12 R CB 0.101 30.390 30.300 -0.019 0.000 0.876 12 R HN 0.099 nan 8.270 nan 0.000 0.457 13 R N 0.131 120.615 120.500 -0.027 0.000 2.393 13 R HA 0.252 4.592 4.340 0.000 0.000 0.244 13 R C -0.026 176.256 176.300 -0.031 0.000 0.920 13 R CA -0.218 55.868 56.100 -0.024 0.000 1.076 13 R CB 0.960 31.250 30.300 -0.016 0.000 1.119 13 R HN -0.002 nan 8.270 nan 0.000 0.524 14 A N 2.939 125.732 122.820 -0.046 0.000 2.520 14 A HA 0.242 4.562 4.320 0.000 0.000 0.245 14 A C -2.078 175.462 177.584 -0.073 0.000 1.072 14 A CA -1.018 50.979 52.037 -0.067 0.000 0.761 14 A CB -0.021 18.926 19.000 -0.089 0.000 1.004 14 A HN -0.039 nan 8.150 nan 0.000 0.499 15 P HA 0.051 nan 4.420 nan 0.000 0.270 15 P C 1.146 178.405 177.300 -0.068 0.000 1.227 15 P CA -0.369 62.719 63.100 -0.021 0.000 0.788 15 P CB 0.411 32.155 31.700 0.074 0.000 0.926 16 L N 1.089 122.301 121.223 -0.019 0.000 2.021 16 L HA -0.263 4.077 4.340 0.000 0.000 0.215 16 L C 2.456 179.251 176.870 -0.124 0.000 1.074 16 L CA 1.777 56.572 54.840 -0.074 0.000 0.760 16 L CB -1.010 41.029 42.059 -0.033 0.000 0.889 16 L HN 0.663 nan 8.230 nan 0.000 0.433 17 H N -0.446 118.592 119.070 -0.053 0.000 2.545 17 H HA -0.105 4.451 4.556 0.000 0.000 0.282 17 H C 1.212 176.584 175.328 0.074 0.000 1.020 17 H CA 1.105 57.182 56.048 0.049 0.000 1.243 17 H CB -0.164 29.652 29.762 0.090 0.000 1.377 17 H HN 0.513 nan 8.280 nan 0.000 0.581 18 E N 0.414 120.295 120.200 -0.532 0.000 2.481 18 E HA 0.131 4.481 4.350 0.000 0.000 0.198 18 E C 1.617 178.096 176.600 -0.202 0.000 1.027 18 E CA -0.283 55.881 56.400 -0.393 0.000 0.900 18 E CB 0.459 29.901 29.700 -0.429 0.000 0.993 18 E HN 0.415 nan 8.360 nan 0.000 0.482 19 R N -0.350 120.012 120.500 -0.229 0.000 2.280 19 R HA 0.073 4.413 4.340 0.000 0.000 0.195 19 R C 1.537 177.741 176.300 -0.160 0.000 0.935 19 R CA 0.136 56.122 56.100 -0.191 0.000 1.033 19 R CB 0.194 30.370 30.300 -0.207 0.000 0.964 19 R HN 0.241 nan 8.270 nan 0.000 0.489 20 H N 1.892 120.931 119.070 -0.053 0.000 2.352 20 H HA -0.138 4.418 4.556 0.000 0.000 0.299 20 H C 1.720 177.024 175.328 -0.040 0.000 1.097 20 H CA 1.585 57.611 56.048 -0.037 0.000 1.311 20 H CB 0.101 29.849 29.762 -0.024 0.000 1.377 20 H HN 0.257 nan 8.280 nan 0.000 0.504 21 K N 1.136 121.580 120.400 0.074 0.000 2.515 21 K HA -0.105 4.215 4.320 0.000 0.000 0.196 21 K C 1.306 177.906 176.600 -0.000 0.000 1.038 21 K CA 1.079 57.381 56.287 0.026 0.000 0.967 21 K CB -0.011 32.493 32.500 0.006 0.000 0.780 21 K HN 0.331 nan 8.250 nan 0.000 0.483 22 Q N 1.062 120.853 119.800 -0.016 0.000 2.360 22 Q HA 0.047 4.387 4.340 0.000 0.000 0.202 22 Q C 0.594 176.582 176.000 -0.021 0.000 0.915 22 Q CA 0.265 56.052 55.803 -0.027 0.000 0.943 22 Q CB 0.973 29.684 28.738 -0.045 0.000 1.064 22 Q HN 0.345 nan 8.270 nan 0.000 0.511 23 V N -2.620 117.289 119.914 -0.008 0.000 2.909 23 V HA 0.370 4.490 4.120 0.000 0.000 0.362 23 V C -0.095 176.000 176.094 0.001 0.000 1.356 23 V CA -0.649 61.647 62.300 -0.007 0.000 1.195 23 V CB -0.090 31.729 31.823 -0.006 0.000 1.256 23 V HN 0.060 nan 8.190 nan 0.000 0.567 24 R N 1.521 122.022 120.500 0.001 0.000 2.404 24 R HA 0.855 5.195 4.340 0.000 0.000 0.291 24 R C -0.093 176.204 176.300 -0.005 0.000 1.025 24 R CA 0.376 56.474 56.100 -0.002 0.000 0.991 24 R CB 1.883 32.183 30.300 -0.001 0.000 1.053 24 R HN 0.557 nan 8.270 nan 0.000 0.479 25 A N 1.581 124.397 122.820 -0.008 0.000 2.401 25 A HA 0.402 4.722 4.320 0.000 0.000 0.310 25 A C -0.268 177.313 177.584 -0.005 0.000 1.075 25 A CA -0.626 51.407 52.037 -0.005 0.000 0.746 25 A CB 1.848 20.845 19.000 -0.006 0.000 1.277 25 A HN 0.584 nan 8.150 nan 0.000 0.425 26 T N 1.240 115.794 114.554 0.001 0.000 2.903 26 T HA 0.395 4.745 4.350 0.000 0.000 0.314 26 T C 0.084 174.787 174.700 0.005 0.000 1.078 26 T CA 0.334 62.437 62.100 0.004 0.000 1.114 26 T CB -0.438 68.435 68.868 0.008 0.000 0.987 26 T HN 0.397 nan 8.240 nan 0.000 0.548 27 L N 3.376 124.605 121.223 0.010 0.000 2.360 27 L HA 0.424 4.764 4.340 0.000 0.000 0.271 27 L C 1.089 177.974 176.870 0.025 0.000 1.057 27 L CA -0.942 53.907 54.840 0.016 0.000 0.803 27 L CB 1.506 43.580 42.059 0.025 0.000 1.207 27 L HN 0.780 nan 8.230 nan 0.000 0.445 28 S N 0.933 116.651 115.700 0.029 0.000 2.580 28 S HA 0.165 4.635 4.470 0.000 0.000 0.266 28 S C 1.169 175.791 174.600 0.035 0.000 1.354 28 S CA -0.086 58.133 58.200 0.030 0.000 1.008 28 S CB 1.189 64.408 63.200 0.032 0.000 0.898 28 S HN 0.722 nan 8.310 nan 0.000 0.555 29 A N 1.312 124.149 122.820 0.029 0.000 1.892 29 A HA -0.165 4.155 4.320 0.000 0.000 0.218 29 A C 1.927 179.530 177.584 0.032 0.000 1.188 29 A CA 1.936 53.989 52.037 0.027 0.000 0.631 29 A CB -1.207 17.804 19.000 0.019 0.000 0.822 29 A HN 0.927 nan 8.150 nan 0.000 0.447 30 D N -0.001 120.419 120.400 0.034 0.000 2.088 30 D HA -0.143 4.497 4.640 0.000 0.000 0.191 30 D C 2.029 178.364 176.300 0.059 0.000 0.992 30 D CA 1.494 55.514 54.000 0.035 0.000 0.831 30 D CB -0.493 40.327 40.800 0.034 0.000 0.973 30 D HN 0.432 nan 8.370 nan 0.000 0.447 31 L N 0.684 121.965 121.223 0.096 0.000 2.081 31 L HA -0.205 4.135 4.340 0.000 0.000 0.212 31 L C 2.678 179.670 176.870 0.203 0.000 1.080 31 L CA 1.182 56.136 54.840 0.189 0.000 0.754 31 L CB -0.320 41.833 42.059 0.157 0.000 0.893 31 L HN 0.002 nan 8.230 nan 0.000 0.433 32 R N -0.332 120.235 120.500 0.111 0.000 2.096 32 R HA -0.208 4.132 4.340 0.000 0.000 0.235 32 R C 2.239 178.584 176.300 0.075 0.000 1.127 32 R CA 1.507 57.662 56.100 0.091 0.000 0.968 32 R CB -0.221 30.111 30.300 0.053 0.000 0.861 32 R HN 0.280 nan 8.270 nan 0.000 0.440 33 E N 1.303 121.530 120.200 0.046 0.000 2.047 33 E HA -0.201 4.149 4.350 0.000 0.000 0.191 33 E C 1.728 178.308 176.600 -0.033 0.000 0.987 33 E CA 1.487 57.892 56.400 0.008 0.000 0.799 33 E CB -0.058 29.640 29.700 -0.002 0.000 0.752 33 E HN 0.282 nan 8.360 nan 0.000 0.449 34 E N -1.594 118.568 120.200 -0.063 0.000 2.153 34 E HA -0.185 4.165 4.350 0.000 0.000 0.194 34 E C 0.691 176.994 176.600 -0.495 0.000 0.988 34 E CA 1.100 57.328 56.400 -0.286 0.000 0.811 34 E CB -0.005 29.479 29.700 -0.359 0.000 0.746 34 E HN 0.450 nan 8.360 nan 0.000 0.466 35 Y N -1.802 118.497 120.300 -0.001 0.000 2.527 35 Y HA 0.319 4.869 4.550 0.000 0.000 0.247 35 Y C 1.136 177.035 175.900 -0.002 0.000 1.138 35 Y CA 0.121 58.219 58.100 -0.002 0.000 1.228 35 Y CB 1.491 39.949 38.460 -0.002 0.000 1.252 35 Y HN 0.104 nan 8.280 nan 0.000 0.531 36 G N 1.114 109.977 108.800 0.104 0.000 2.198 36 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 36 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 36 G C -0.155 174.785 174.900 0.067 0.000 1.025 36 G CA 0.307 45.446 45.100 0.065 0.000 0.769 36 G HN 0.426 nan 8.290 nan 0.000 0.507 37 Q N -2.073 117.777 119.800 0.083 0.000 2.458 37 Q HA 0.672 5.012 4.340 0.000 0.000 0.282 37 Q C 0.954 176.981 176.000 0.045 0.000 1.106 37 Q CA -0.942 54.894 55.803 0.054 0.000 0.814 37 Q CB 1.528 30.294 28.738 0.046 0.000 1.425 37 Q HN 0.151 nan 8.270 nan 0.000 0.437 38 R N 0.419 120.936 120.500 0.028 0.000 2.156 38 R HA 0.094 4.434 4.340 0.000 0.000 0.207 38 R C -0.019 176.290 176.300 0.015 0.000 1.040 38 R CA 0.836 56.950 56.100 0.022 0.000 1.013 38 R CB 0.492 30.802 30.300 0.016 0.000 0.931 38 R HN 0.754 nan 8.270 nan 0.000 0.465 39 N N -1.032 117.672 118.700 0.007 0.000 2.902 39 N HA 0.350 5.090 4.740 0.000 0.000 0.268 39 N C -1.662 173.836 175.510 -0.020 0.000 1.450 39 N CA -0.771 52.276 53.050 -0.004 0.000 0.819 39 N CB 2.191 40.676 38.487 -0.003 0.000 1.540 39 N HN -0.088 nan 8.380 nan 0.000 0.545 40 V N -0.670 119.226 119.914 -0.029 0.000 3.258 40 V HA 0.406 4.526 4.120 0.000 0.000 0.299 40 V C -1.197 174.876 176.094 -0.035 0.000 1.376 40 V CA -0.948 61.323 62.300 -0.048 0.000 1.063 40 V CB 2.560 34.333 31.823 -0.084 0.000 1.103 40 V HN 0.790 nan 8.190 nan 0.000 0.451 41 R N 2.693 123.170 120.500 -0.039 0.000 2.242 41 R HA 0.492 4.832 4.340 0.000 0.000 0.334 41 R C -0.975 175.311 176.300 -0.023 0.000 1.071 41 R CA -0.309 55.780 56.100 -0.018 0.000 0.922 41 R CB 0.830 31.123 30.300 -0.011 0.000 1.023 41 R HN 0.632 nan 8.270 nan 0.000 0.458 42 V N 5.796 125.701 119.914 -0.015 0.000 2.509 42 V HA -0.078 4.042 4.120 0.000 0.000 0.297 42 V C 0.655 176.741 176.094 -0.014 0.000 1.014 42 V CA 0.652 62.941 62.300 -0.018 0.000 1.127 42 V CB 0.108 31.922 31.823 -0.015 0.000 0.925 42 V HN 0.828 nan 8.190 nan 0.000 0.480 43 N N 3.214 121.902 118.700 -0.021 0.000 2.443 43 N HA 0.435 5.175 4.740 0.000 0.000 0.293 43 N C 0.936 176.437 175.510 -0.014 0.000 1.159 43 N CA -0.165 52.875 53.050 -0.017 0.000 0.904 43 N CB 1.973 40.445 38.487 -0.026 0.000 1.214 43 N HN 0.670 nan 8.380 nan 0.000 0.513 44 A N 0.805 123.618 122.820 -0.011 0.000 2.259 44 A HA -0.017 4.303 4.320 0.000 0.000 0.212 44 A C 1.585 179.166 177.584 -0.005 0.000 1.178 44 A CA 1.556 53.588 52.037 -0.008 0.000 0.734 44 A CB -0.608 18.388 19.000 -0.007 0.000 0.774 44 A HN 0.783 nan 8.150 nan 0.000 0.481 45 G N -0.832 107.963 108.800 -0.009 0.000 2.651 45 G HA2 0.101 4.061 3.960 0.000 0.000 0.207 45 G HA3 0.101 4.061 3.960 0.000 0.000 0.207 45 G C 0.227 175.123 174.900 -0.007 0.000 1.131 45 G CA 0.163 45.259 45.100 -0.007 0.000 0.816 45 G HN 0.425 nan 8.290 nan 0.000 0.534 46 D N 0.869 121.262 120.400 -0.012 0.000 2.307 46 D HA 0.181 4.821 4.640 0.000 0.000 0.234 46 D C 0.085 176.382 176.300 -0.004 0.000 1.308 46 D CA 0.854 54.847 54.000 -0.012 0.000 0.886 46 D CB 0.327 41.115 40.800 -0.020 0.000 1.202 46 D HN -0.005 nan 8.370 nan 0.000 0.479 47 T N -0.038 114.515 114.554 -0.001 0.000 2.856 47 T HA 0.569 4.919 4.350 0.000 0.000 0.283 47 T C -0.361 174.342 174.700 0.005 0.000 1.008 47 T CA -0.612 61.490 62.100 0.005 0.000 0.997 47 T CB 1.866 70.739 68.868 0.009 0.000 0.992 47 T HN 0.073 nan 8.240 nan 0.000 0.454 48 V N 2.292 122.210 119.914 0.007 0.000 3.114 48 V HA 0.540 4.660 4.120 0.000 0.000 0.308 48 V C -1.358 174.745 176.094 0.015 0.000 1.168 48 V CA -1.049 61.256 62.300 0.009 0.000 1.015 48 V CB 2.505 34.330 31.823 0.003 0.000 1.050 48 V HN 1.017 nan 8.190 nan 0.000 0.433 49 E N 2.491 122.701 120.200 0.018 0.000 2.199 49 E HA 0.672 5.022 4.350 0.000 0.000 0.265 49 E C -1.390 175.227 176.600 0.029 0.000 0.882 49 E CA -0.765 55.650 56.400 0.025 0.000 0.759 49 E CB 2.113 31.828 29.700 0.025 0.000 1.148 49 E HN 0.285 nan 8.360 nan 0.000 0.412 50 V N 4.864 124.803 119.914 0.042 0.000 2.470 50 V HA 0.021 4.141 4.120 0.000 0.000 0.276 50 V C 0.781 176.906 176.094 0.052 0.000 1.040 50 V CA -0.027 62.305 62.300 0.053 0.000 1.008 50 V CB 0.395 32.272 31.823 0.089 0.000 0.990 50 V HN 0.780 nan 8.190 nan 0.000 0.477 51 L N 4.348 125.596 121.223 0.042 0.000 2.693 51 L HA 0.322 4.662 4.340 0.000 0.000 0.235 51 L C 1.783 178.675 176.870 0.037 0.000 1.127 51 L CA 0.083 54.944 54.840 0.036 0.000 0.914 51 L CB -0.008 42.066 42.059 0.026 0.000 1.193 51 L HN 0.585 nan 8.230 nan 0.000 0.502 52 R N -0.407 120.122 120.500 0.049 0.000 3.372 52 R HA 0.277 4.617 4.340 0.000 0.000 0.150 52 R C 1.173 177.510 176.300 0.061 0.000 0.739 52 R CA 0.743 56.870 56.100 0.046 0.000 1.041 52 R CB -0.592 29.730 30.300 0.037 0.000 1.530 52 R HN 0.177 nan 8.270 nan 0.000 0.534 53 G N 1.549 110.404 108.800 0.091 0.000 2.379 53 G HA2 -0.132 3.828 3.960 0.000 0.000 0.287 53 G HA3 -0.132 3.828 3.960 0.000 0.000 0.287 53 G C 0.350 175.318 174.900 0.114 0.000 1.422 53 G CA 0.205 45.378 45.100 0.122 0.000 1.081 53 G HN 0.125 nan 8.290 nan 0.000 0.569 54 D N -0.743 119.737 120.400 0.132 0.000 2.348 54 D HA -0.004 4.636 4.640 0.000 0.000 0.216 54 D C 1.432 177.616 176.300 -0.194 0.000 0.970 54 D CA 0.718 54.682 54.000 -0.060 0.000 0.889 54 D CB 0.015 40.717 40.800 -0.162 0.000 0.912 54 D HN 0.226 nan 8.370 nan 0.000 0.524 55 F N 0.659 120.611 119.950 0.002 0.000 2.639 55 F HA 0.342 4.869 4.527 0.000 0.000 0.300 55 F C 1.022 176.824 175.800 0.004 0.000 1.109 55 F CA -0.770 57.232 58.000 0.002 0.000 1.335 55 F CB -0.298 38.704 39.000 0.003 0.000 1.014 55 F HN -0.251 nan 8.300 nan 0.000 0.537 56 A N 0.248 123.148 122.820 0.133 0.000 2.511 56 A HA 0.440 4.760 4.320 0.000 0.000 0.242 56 A C 1.506 179.126 177.584 0.060 0.000 1.069 56 A CA 0.936 53.024 52.037 0.085 0.000 0.763 56 A CB -0.505 18.527 19.000 0.053 0.000 1.001 56 A HN 0.968 nan 8.150 nan 0.000 0.498 57 G N 1.541 110.375 108.800 0.056 0.000 2.238 57 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 57 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 57 G C 0.068 174.997 174.900 0.048 0.000 0.996 57 G CA 0.289 45.414 45.100 0.041 0.000 0.632 57 G HN 0.815 nan 8.290 nan 0.000 0.503 58 E N 0.688 120.932 120.200 0.074 0.000 2.283 58 E HA 0.599 4.949 4.350 0.000 0.000 0.271 58 E C -0.226 176.409 176.600 0.058 0.000 1.031 58 E CA -0.302 56.143 56.400 0.075 0.000 0.868 58 E CB 1.089 30.862 29.700 0.123 0.000 1.094 58 E HN 0.479 nan 8.360 nan 0.000 0.401 59 E N -0.099 120.128 120.200 0.045 0.000 2.343 59 E HA 0.684 5.034 4.350 0.000 0.000 0.270 59 E C -0.591 176.026 176.600 0.028 0.000 0.895 59 E CA -0.880 55.540 56.400 0.032 0.000 0.767 59 E CB 2.303 32.018 29.700 0.026 0.000 1.248 59 E HN 0.590 nan 8.360 nan 0.000 0.440 60 G N 0.875 109.687 108.800 0.020 0.000 2.356 60 G HA2 0.169 4.129 3.960 0.000 0.000 0.294 60 G HA3 0.169 4.129 3.960 0.000 0.000 0.294 60 G C -1.624 173.282 174.900 0.011 0.000 1.423 60 G CA -0.848 44.261 45.100 0.016 0.000 0.806 60 G HN 0.489 nan 8.290 nan 0.000 0.527 61 E N -0.298 119.908 120.200 0.010 0.000 2.331 61 E HA 0.464 4.814 4.350 0.000 0.000 0.272 61 E C -0.177 176.428 176.600 0.008 0.000 1.036 61 E CA -0.587 55.818 56.400 0.008 0.000 0.864 61 E CB 1.360 31.065 29.700 0.008 0.000 1.035 61 E HN 0.253 nan 8.360 nan 0.000 0.408 62 V N 6.789 126.707 119.914 0.006 0.000 2.439 62 V HA -0.015 4.105 4.120 0.000 0.000 0.271 62 V C 1.088 177.191 176.094 0.015 0.000 1.040 62 V CA -0.195 62.110 62.300 0.009 0.000 1.002 62 V CB 0.632 32.455 31.823 -0.001 0.000 1.000 62 V HN 0.743 nan 8.190 nan 0.000 0.477 63 I N 3.241 123.832 120.570 0.034 0.000 3.030 63 I HA 0.158 4.328 4.170 0.000 0.000 0.270 63 I C 0.821 176.962 176.117 0.040 0.000 1.211 63 I CA 0.790 62.115 61.300 0.041 0.000 1.479 63 I CB -0.897 37.137 38.000 0.057 0.000 1.105 63 I HN 0.753 nan 8.210 nan 0.000 0.447 64 N N -0.512 118.203 118.700 0.025 0.000 2.504 64 N HA 0.417 5.157 4.740 0.000 0.000 0.268 64 N C -1.676 173.759 175.510 -0.126 0.000 1.184 64 N CA -0.297 52.720 53.050 -0.055 0.000 0.875 64 N CB 2.265 40.699 38.487 -0.089 0.000 1.630 64 N HN -0.264 nan 8.380 nan 0.000 0.486 65 V N 2.034 121.875 119.914 -0.122 0.000 2.419 65 V HA 0.328 4.448 4.120 0.000 0.000 0.287 65 V C -1.115 174.905 176.094 -0.123 0.000 1.017 65 V CA -0.778 61.455 62.300 -0.113 0.000 0.844 65 V CB 1.306 33.099 31.823 -0.051 0.000 1.011 65 V HN 0.701 nan 8.190 nan 0.000 0.429 66 D N 4.425 124.728 120.400 -0.162 0.000 2.380 66 D HA 0.304 4.944 4.640 0.000 0.000 0.230 66 D C 0.925 177.164 176.300 -0.102 0.000 1.154 66 D CA -0.164 53.755 54.000 -0.135 0.000 0.859 66 D CB 1.660 42.362 40.800 -0.162 0.000 1.045 66 D HN 0.422 nan 8.370 nan 0.000 0.495 67 L N 2.872 124.037 121.223 -0.096 0.000 2.156 67 L HA -0.106 4.234 4.340 0.000 0.000 0.208 67 L C 1.871 178.683 176.870 -0.097 0.000 1.095 67 L CA 0.653 55.425 54.840 -0.112 0.000 0.770 67 L CB -0.111 41.855 42.059 -0.155 0.000 0.914 67 L HN 0.403 nan 8.230 nan 0.000 0.439 68 D N 0.671 121.023 120.400 -0.079 0.000 2.097 68 D HA -0.199 4.441 4.640 0.000 0.000 0.195 68 D C 1.858 178.125 176.300 -0.055 0.000 0.989 68 D CA 1.521 55.483 54.000 -0.062 0.000 0.827 68 D CB 0.188 40.958 40.800 -0.049 0.000 0.966 68 D HN 0.116 nan 8.370 nan 0.000 0.456 69 K N -0.781 119.585 120.400 -0.057 0.000 2.358 69 K HA 0.438 4.758 4.320 0.000 0.000 0.197 69 K C 0.360 176.930 176.600 -0.050 0.000 1.025 69 K CA 0.471 56.730 56.287 -0.046 0.000 1.104 69 K CB 0.761 33.238 32.500 -0.040 0.000 0.855 69 K HN 0.127 nan 8.250 nan 0.000 0.531 70 A N 0.984 123.767 122.820 -0.063 0.000 2.687 70 A HA -0.150 4.170 4.320 0.000 0.000 0.299 70 A C -0.044 177.508 177.584 -0.053 0.000 1.497 70 A CA 0.639 52.640 52.037 -0.059 0.000 0.751 70 A CB -2.097 16.873 19.000 -0.050 0.000 1.048 70 A HN 0.081 nan 8.150 nan 0.000 0.464 71 V N -0.090 119.782 119.914 -0.069 0.000 3.141 71 V HA 0.869 4.989 4.120 0.000 0.000 0.312 71 V C 0.239 176.269 176.094 -0.106 0.000 1.157 71 V CA -0.217 62.044 62.300 -0.065 0.000 1.041 71 V CB 2.314 34.110 31.823 -0.046 0.000 1.071 71 V HN 1.075 nan 8.190 nan 0.000 0.441 72 I N -1.069 119.455 120.570 -0.076 0.000 2.730 72 I HA 0.699 4.869 4.170 0.000 0.000 0.298 72 I C -1.313 174.818 176.117 0.023 0.000 1.089 72 I CA -0.684 60.563 61.300 -0.088 0.000 1.041 72 I CB 2.514 40.489 38.000 -0.042 0.000 1.235 72 I HN 0.524 nan 8.210 nan 0.000 0.423 73 H N 4.319 123.359 119.070 -0.051 0.000 2.488 73 H HA 0.647 5.203 4.556 0.000 0.000 0.322 73 H C -0.752 174.539 175.328 -0.061 0.000 1.078 73 H CA -0.881 55.129 56.048 -0.064 0.000 1.260 73 H CB 2.160 31.892 29.762 -0.051 0.000 1.425 73 H HN 0.424 nan 8.280 nan 0.000 0.471 74 V N 3.088 123.023 119.914 0.036 0.000 2.495 74 V HA 0.089 4.209 4.120 0.000 0.000 0.298 74 V C 0.543 176.622 176.094 -0.025 0.000 1.031 74 V CA -1.038 61.261 62.300 -0.003 0.000 0.871 74 V CB 1.963 33.770 31.823 -0.026 0.000 0.988 74 V HN 0.755 nan 8.190 nan 0.000 0.432 75 E N 3.762 123.958 120.200 -0.006 0.000 2.608 75 E HA -0.092 4.258 4.350 0.000 0.000 0.259 75 E C 0.350 176.946 176.600 -0.008 0.000 0.951 75 E CA 0.911 57.307 56.400 -0.008 0.000 0.945 75 E CB 0.150 29.852 29.700 0.004 0.000 0.916 75 E HN 0.780 nan 8.360 nan 0.000 0.477 76 D N 1.305 121.700 120.400 -0.009 0.000 2.653 76 D HA -0.179 4.461 4.640 0.000 0.000 0.184 76 D C -0.486 175.831 176.300 0.029 0.000 0.993 76 D CA 0.993 55.004 54.000 0.018 0.000 1.027 76 D CB -0.868 39.955 40.800 0.039 0.000 1.089 76 D HN 0.253 nan 8.370 nan 0.000 0.447 77 V N 2.356 122.230 119.914 -0.067 0.000 2.267 77 V HA 0.362 4.482 4.120 0.000 0.000 0.254 77 V C 0.959 176.860 176.094 -0.320 0.000 1.144 77 V CA 0.832 62.969 62.300 -0.271 0.000 0.992 77 V CB 0.698 32.274 31.823 -0.411 0.000 1.199 77 V HN 0.332 nan 8.190 nan 0.000 0.493 78 T N 2.405 116.898 114.554 -0.101 0.000 2.831 78 T HA 0.829 5.179 4.350 0.000 0.000 0.287 78 T C -0.852 173.907 174.700 0.099 0.000 1.070 78 T CA -0.896 61.169 62.100 -0.059 0.000 1.010 78 T CB 1.979 70.831 68.868 -0.027 0.000 1.264 78 T HN 0.164 nan 8.240 nan 0.000 0.532 79 L N 0.525 121.775 121.223 0.046 0.000 2.381 79 L HA 0.614 4.954 4.340 0.000 0.000 0.268 79 L C -0.473 176.421 176.870 0.040 0.000 0.997 79 L CA -1.049 53.839 54.840 0.081 0.000 0.818 79 L CB 2.217 44.310 42.059 0.057 0.000 1.310 79 L HN 0.853 nan 8.230 nan 0.000 0.416 80 E N 3.302 123.527 120.200 0.041 0.000 2.105 80 E HA 0.209 4.559 4.350 0.000 0.000 0.285 80 E C -0.598 176.011 176.600 0.014 0.000 1.055 80 E CA -0.395 56.018 56.400 0.022 0.000 0.843 80 E CB 0.725 30.437 29.700 0.021 0.000 1.067 80 E HN 0.297 nan 8.360 nan 0.000 0.398 81 K N 2.302 122.706 120.400 0.007 0.000 2.143 81 K HA 0.077 4.397 4.320 0.000 0.000 0.239 81 K C 1.023 177.626 176.600 0.005 0.000 1.048 81 K CA 0.235 56.525 56.287 0.004 0.000 0.867 81 K CB 0.371 32.871 32.500 -0.001 0.000 1.088 81 K HN 0.531 nan 8.250 nan 0.000 0.510 82 T N 1.146 115.702 114.554 0.004 0.000 2.812 82 T HA -0.133 4.217 4.350 0.000 0.000 0.264 82 T C 1.223 175.924 174.700 0.002 0.000 1.042 82 T CA 1.824 63.926 62.100 0.003 0.000 1.140 82 T CB -0.376 68.493 68.868 0.003 0.000 0.870 82 T HN 0.702 nan 8.240 nan 0.000 0.445 83 D N 0.667 121.067 120.400 0.001 0.000 2.378 83 D HA 0.170 4.810 4.640 0.000 0.000 0.222 83 D C 1.554 177.855 176.300 0.001 0.000 0.980 83 D CA 0.962 54.962 54.000 0.001 0.000 0.907 83 D CB -0.582 40.219 40.800 0.000 0.000 0.899 83 D HN 0.511 nan 8.370 nan 0.000 0.527 84 G N -0.040 108.760 108.800 0.002 0.000 2.238 84 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 84 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 84 G C 0.148 175.049 174.900 0.001 0.000 0.996 84 G CA 0.077 45.178 45.100 0.002 0.000 0.632 84 G HN 0.655 nan 8.290 nan 0.000 0.503 85 E N 0.947 121.147 120.200 -0.001 0.000 2.428 85 E HA 0.398 4.748 4.350 0.000 0.000 0.257 85 E C -0.175 176.422 176.600 -0.004 0.000 1.197 85 E CA 0.205 56.603 56.400 -0.003 0.000 0.974 85 E CB 0.369 30.066 29.700 -0.006 0.000 0.976 85 E HN 0.371 nan 8.360 nan 0.000 0.463 86 E N 1.857 122.051 120.200 -0.009 0.000 2.185 86 E HA 0.336 4.686 4.350 0.000 0.000 0.261 86 E C -1.224 175.356 176.600 -0.033 0.000 0.879 86 E CA -0.886 55.507 56.400 -0.012 0.000 0.756 86 E CB 1.543 31.240 29.700 -0.005 0.000 1.152 86 E HN 0.414 nan 8.360 nan 0.000 0.416 87 V N 1.852 121.739 119.914 -0.046 0.000 2.815 87 V HA 0.737 4.857 4.120 0.000 0.000 0.314 87 V C -2.537 173.471 176.094 -0.142 0.000 1.064 87 V CA -2.548 59.698 62.300 -0.090 0.000 0.952 87 V CB 1.415 33.193 31.823 -0.075 0.000 1.020 87 V HN 0.569 nan 8.190 nan 0.000 0.439 88 P HA 0.258 nan 4.420 nan 0.000 0.271 88 P C -1.054 176.061 177.300 -0.308 0.000 1.218 88 P CA -0.253 62.626 63.100 -0.369 0.000 0.780 88 P CB 0.922 32.176 31.700 -0.744 0.000 0.901 89 R N 4.130 124.457 120.500 -0.288 0.000 2.233 89 R HA 0.431 4.771 4.340 0.000 0.000 0.334 89 R C -2.520 173.675 176.300 -0.175 0.000 1.037 89 R CA -2.597 53.367 56.100 -0.227 0.000 0.920 89 R CB -0.732 29.363 30.300 -0.343 0.000 1.137 89 R HN 0.273 nan 8.270 nan 0.000 0.492 90 P HA -0.054 nan 4.420 nan 0.000 0.263 90 P C -0.908 176.388 177.300 -0.007 0.000 1.175 90 P CA 0.471 63.614 63.100 0.073 0.000 0.761 90 P CB 0.468 32.222 31.700 0.090 0.000 0.794 91 L N 2.185 123.407 121.223 -0.001 0.000 2.362 91 L HA 0.443 4.783 4.340 0.000 0.000 0.271 91 L C 0.323 177.186 176.870 -0.012 0.000 1.002 91 L CA -0.919 53.908 54.840 -0.023 0.000 0.818 91 L CB 1.898 43.933 42.059 -0.041 0.000 1.298 91 L HN 0.280 nan 8.230 nan 0.000 0.420 92 D N 0.764 121.160 120.400 -0.007 0.000 2.264 92 D HA 0.055 4.695 4.640 0.000 0.000 0.250 92 D C 1.142 177.439 176.300 -0.006 0.000 1.113 92 D CA -0.088 53.908 54.000 -0.007 0.000 0.871 92 D CB 2.026 42.825 40.800 -0.001 0.000 1.167 92 D HN 0.745 nan 8.370 nan 0.000 0.447 93 T N 0.242 114.790 114.554 -0.010 0.000 2.849 93 T HA -0.209 4.141 4.350 0.000 0.000 0.270 93 T C 1.853 176.552 174.700 -0.002 0.000 1.066 93 T CA 1.446 63.541 62.100 -0.008 0.000 1.130 93 T CB -0.139 68.723 68.868 -0.010 0.000 0.864 93 T HN 0.282 nan 8.240 nan 0.000 0.481 94 S N 1.864 117.563 115.700 -0.001 0.000 2.465 94 S HA -0.108 4.362 4.470 0.000 0.000 0.241 94 S C 1.516 176.120 174.600 0.007 0.000 1.000 94 S CA 0.961 59.162 58.200 0.002 0.000 0.964 94 S CB -0.680 62.522 63.200 0.002 0.000 0.763 94 S HN 0.598 nan 8.310 nan 0.000 0.512 95 N N 0.506 119.212 118.700 0.010 0.000 2.235 95 N HA 0.263 5.003 4.740 0.000 0.000 0.209 95 N C -0.643 174.877 175.510 0.018 0.000 1.122 95 N CA 0.067 53.127 53.050 0.017 0.000 0.845 95 N CB 1.149 39.650 38.487 0.023 0.000 1.004 95 N HN 0.204 nan 8.380 nan 0.000 0.499 96 V N 0.371 120.292 119.914 0.011 0.000 3.046 96 V HA 0.491 4.611 4.120 0.000 0.000 0.316 96 V C -0.288 175.811 176.094 0.009 0.000 1.104 96 V CA -0.898 61.408 62.300 0.011 0.000 1.006 96 V CB 3.341 35.166 31.823 0.005 0.000 1.058 96 V HN 0.011 nan 8.190 nan 0.000 0.440 97 R N 1.574 122.080 120.500 0.011 0.000 2.533 97 R HA 0.613 4.953 4.340 0.000 0.000 0.288 97 R C -1.922 174.383 176.300 0.008 0.000 1.039 97 R CA -0.448 55.658 56.100 0.010 0.000 0.909 97 R CB 2.064 32.373 30.300 0.014 0.000 1.195 97 R HN 0.508 nan 8.270 nan 0.000 0.438 98 V N 4.113 124.029 119.914 0.004 0.000 2.455 98 V HA 0.108 4.228 4.120 0.000 0.000 0.273 98 V C 1.399 177.499 176.094 0.009 0.000 1.045 98 V CA 0.248 62.548 62.300 0.000 0.000 0.976 98 V CB 1.119 32.934 31.823 -0.013 0.000 0.993 98 V HN 1.007 nan 8.190 nan 0.000 0.475 99 T N -0.866 113.696 114.554 0.012 0.000 3.001 99 T HA 0.175 4.525 4.350 0.000 0.000 0.251 99 T C 0.253 174.967 174.700 0.023 0.000 1.040 99 T CA 0.065 62.177 62.100 0.020 0.000 0.985 99 T CB 0.307 69.187 68.868 0.019 0.000 1.011 99 T HN 0.632 nan 8.240 nan 0.000 0.509 100 D N 0.455 120.864 120.400 0.016 0.000 2.861 100 D HA 0.304 4.944 4.640 0.000 0.000 0.216 100 D C -1.124 175.178 176.300 0.004 0.000 1.323 100 D CA -0.424 53.587 54.000 0.018 0.000 0.917 100 D CB 1.897 42.708 40.800 0.018 0.000 1.582 100 D HN 0.200 nan 8.370 nan 0.000 0.576 101 L N 2.151 123.374 121.223 0.000 0.000 2.357 101 L HA 0.344 4.684 4.340 0.000 0.000 0.273 101 L C 0.565 177.425 176.870 -0.016 0.000 1.080 101 L CA -0.624 54.199 54.840 -0.029 0.000 0.803 101 L CB 1.156 43.166 42.059 -0.081 0.000 1.174 101 L HN 0.327 nan 8.230 nan 0.000 0.443 102 D N 3.270 123.654 120.400 -0.026 0.000 2.443 102 D HA 0.213 4.854 4.640 0.000 0.000 0.221 102 D C -0.001 176.285 176.300 -0.023 0.000 1.097 102 D CA -0.244 53.746 54.000 -0.016 0.000 0.865 102 D CB 1.039 41.830 40.800 -0.014 0.000 1.034 102 D HN 0.406 nan 8.370 nan 0.000 0.511 103 L N 3.217 124.434 121.223 -0.010 0.000 2.848 103 L HA 0.217 4.557 4.340 0.000 0.000 0.240 103 L C 1.459 178.327 176.870 -0.002 0.000 1.232 103 L CA -0.165 54.669 54.840 -0.010 0.000 1.031 103 L CB 0.060 42.126 42.059 0.011 0.000 1.338 103 L HN 0.279 nan 8.230 nan 0.000 0.509 104 E N 0.531 120.728 120.200 -0.004 0.000 2.510 104 E HA -0.151 4.199 4.350 0.000 0.000 0.202 104 E C 0.025 176.623 176.600 -0.004 0.000 1.072 104 E CA 0.485 56.885 56.400 -0.001 0.000 0.883 104 E CB -0.001 29.698 29.700 -0.002 0.000 0.818 104 E HN 0.339 nan 8.360 nan 0.000 0.548 105 D N 0.091 120.486 120.400 -0.009 0.000 2.440 105 D HA 0.061 4.701 4.640 0.000 0.000 0.239 105 D C 0.454 176.749 176.300 -0.009 0.000 1.084 105 D CA -0.318 53.675 54.000 -0.011 0.000 0.843 105 D CB 1.002 41.791 40.800 -0.019 0.000 1.097 105 D HN -0.131 nan 8.370 nan 0.000 0.531 106 E N 2.410 122.608 120.200 -0.004 0.000 2.086 106 E HA -0.267 4.083 4.350 0.000 0.000 0.200 106 E C 1.268 177.866 176.600 -0.003 0.000 1.012 106 E CA 1.261 57.661 56.400 0.000 0.000 0.812 106 E CB 0.154 29.855 29.700 0.001 0.000 0.743 106 E HN 0.511 nan 8.360 nan 0.000 0.453 107 K N 0.537 120.930 120.400 -0.011 0.000 2.057 107 K HA -0.132 4.188 4.320 0.000 0.000 0.207 107 K C 2.326 178.911 176.600 -0.024 0.000 1.049 107 K CA 0.899 57.177 56.287 -0.016 0.000 0.931 107 K CB -0.151 32.336 32.500 -0.022 0.000 0.714 107 K HN 0.020 nan 8.250 nan 0.000 0.440 108 R N 1.554 122.034 120.500 -0.033 0.000 2.073 108 R HA -0.176 4.164 4.340 0.000 0.000 0.234 108 R C 2.218 178.492 176.300 -0.044 0.000 1.134 108 R CA 1.702 57.772 56.100 -0.050 0.000 0.952 108 R CB -0.061 30.203 30.300 -0.059 0.000 0.850 108 R HN 0.245 nan 8.270 nan 0.000 0.433 109 E N -0.220 119.967 120.200 -0.021 0.000 2.085 109 E HA -0.203 4.147 4.350 0.000 0.000 0.194 109 E C 1.754 178.378 176.600 0.040 0.000 0.994 109 E CA 1.276 57.684 56.400 0.013 0.000 0.801 109 E CB -0.095 29.626 29.700 0.036 0.000 0.743 109 E HN 0.457 nan 8.360 nan 0.000 0.453 110 A N 1.289 124.123 122.820 0.022 0.000 1.877 110 A HA -0.196 4.124 4.320 0.000 0.000 0.216 110 A C 2.218 179.817 177.584 0.025 0.000 1.186 110 A CA 1.556 53.608 52.037 0.026 0.000 0.620 110 A CB -0.560 18.447 19.000 0.012 0.000 0.822 110 A HN 0.195 nan 8.150 nan 0.000 0.443 111 R N -0.649 119.853 120.500 0.003 0.000 2.083 111 R HA -0.091 4.249 4.340 0.000 0.000 0.237 111 R C 2.122 178.426 176.300 0.006 0.000 1.137 111 R CA 1.623 57.720 56.100 -0.006 0.000 0.951 111 R CB -0.441 29.839 30.300 -0.032 0.000 0.851 111 R HN 0.555 nan 8.270 nan 0.000 0.434 112 L N 0.212 121.430 121.223 -0.009 0.000 2.012 112 L HA -0.202 4.138 4.340 0.000 0.000 0.210 112 L C 2.140 179.130 176.870 0.200 0.000 1.073 112 L CA 1.620 56.455 54.840 -0.009 0.000 0.748 112 L CB -0.290 41.630 42.059 -0.231 0.000 0.891 112 L HN 0.283 nan 8.230 nan 0.000 0.431 113 E N -0.469 119.859 120.200 0.214 0.000 2.285 113 E HA -0.054 4.296 4.350 0.000 0.000 0.194 113 E C 1.028 177.685 176.600 0.095 0.000 0.997 113 E CA 0.381 56.896 56.400 0.193 0.000 0.845 113 E CB 0.159 29.943 29.700 0.140 0.000 0.782 113 E HN 0.472 nan 8.360 nan 0.000 0.491 114 S N 0.696 116.437 115.700 0.068 0.000 2.576 114 S HA -0.040 4.430 4.470 0.000 0.000 0.272 114 S C 1.001 175.626 174.600 0.042 0.000 1.352 114 S CA -0.068 58.156 58.200 0.041 0.000 1.021 114 S CB 1.241 64.457 63.200 0.027 0.000 0.887 114 S HN 0.325 nan 8.310 nan 0.000 0.542 115 E N 0.255 120.471 120.200 0.028 0.000 2.162 115 E HA -0.012 4.338 4.350 0.000 0.000 0.193 115 E C 0.838 177.450 176.600 0.020 0.000 0.953 115 E CA 0.176 56.591 56.400 0.025 0.000 0.849 115 E CB -0.377 29.333 29.700 0.017 0.000 0.810 115 E HN 0.634 nan 8.360 nan 0.000 0.470 116 D N 0.931 121.341 120.400 0.016 0.000 2.219 116 D HA -0.062 4.578 4.640 0.000 0.000 0.205 116 D C 0.013 176.320 176.300 0.012 0.000 0.970 116 D CA 0.981 54.989 54.000 0.012 0.000 0.851 116 D CB 0.112 40.918 40.800 0.009 0.000 0.943 116 D HN 0.206 nan 8.370 nan 0.000 0.488 117 D N -0.364 120.044 120.400 0.013 0.000 2.433 117 D HA 0.221 4.861 4.640 0.000 0.000 0.236 117 D C -0.606 175.701 176.300 0.011 0.000 1.026 117 D CA -0.364 53.642 54.000 0.009 0.000 0.884 117 D CB 2.222 43.024 40.800 0.005 0.000 1.384 117 D HN -0.080 nan 8.370 nan 0.000 0.477 118 S N 0.261 115.963 115.700 0.004 0.000 2.621 118 S HA 0.901 5.371 4.470 0.000 0.000 0.302 118 S C -0.293 174.295 174.600 -0.021 0.000 1.093 118 S CA -0.775 57.425 58.200 -0.001 0.000 1.017 118 S CB 1.963 65.163 63.200 0.001 0.000 1.077 118 S HN 0.537 nan 8.310 nan 0.000 0.517 119 A N 0.000 122.797 122.820 -0.039 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.998 52.037 -0.065 0.000 0.836 119 A CB 0.000 18.943 19.000 -0.095 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486