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 1m90_1_U 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 0.000 174.600 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 K N 1.667 122.067 120.400 -0.000 0.000 2.352 2 K HA 0.179 4.499 4.320 0.000 0.000 0.194 2 K C 0.090 176.690 176.600 -0.000 0.000 1.038 2 K CA -0.216 56.071 56.287 -0.000 0.000 1.023 2 K CB 0.087 32.587 32.500 0.000 0.000 0.840 2 K HN 0.648 nan 8.250 nan 0.000 0.519 3 Q N 2.086 121.885 119.800 -0.001 0.000 2.281 3 Q HA 0.075 4.415 4.340 0.000 0.000 0.267 3 Q C -2.013 173.986 176.000 -0.001 0.000 1.053 3 Q CA -1.717 54.086 55.803 -0.001 0.000 0.905 3 Q CB 0.971 29.709 28.738 -0.001 0.000 1.195 3 Q HN -0.007 nan 8.270 nan 0.000 0.398 4 P HA -0.241 nan 4.420 nan 0.000 0.216 4 P C 0.382 177.681 177.300 -0.002 0.000 1.154 4 P CA 1.307 64.406 63.100 -0.002 0.000 0.865 4 P CB 0.326 32.026 31.700 -0.001 0.000 0.789 5 D N -0.793 119.605 120.400 -0.002 0.000 2.092 5 D HA -0.147 4.493 4.640 0.000 0.000 0.193 5 D C 1.851 178.149 176.300 -0.003 0.000 0.994 5 D CA 1.210 55.208 54.000 -0.002 0.000 0.828 5 D CB -0.444 40.355 40.800 -0.002 0.000 0.963 5 D HN 0.165 nan 8.370 nan 0.000 0.450 6 K N 0.125 120.524 120.400 -0.003 0.000 2.147 6 K HA -0.117 4.203 4.320 0.000 0.000 0.205 6 K C 2.147 178.744 176.600 -0.004 0.000 1.049 6 K CA 0.724 57.009 56.287 -0.003 0.000 0.936 6 K CB 0.030 32.529 32.500 -0.002 0.000 0.722 6 K HN 0.178 nan 8.250 nan 0.000 0.446 7 Q N 0.663 120.461 119.800 -0.004 0.000 2.016 7 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 7 Q C 2.119 178.115 176.000 -0.007 0.000 0.978 7 Q CA 1.463 57.263 55.803 -0.006 0.000 0.833 7 Q CB -0.140 28.596 28.738 -0.004 0.000 0.895 7 Q HN 0.327 nan 8.270 nan 0.000 0.427 8 R N 0.637 121.133 120.500 -0.006 0.000 2.096 8 R HA -0.122 4.218 4.340 0.000 0.000 0.235 8 R C 2.352 178.647 176.300 -0.009 0.000 1.127 8 R CA 1.318 57.414 56.100 -0.007 0.000 0.968 8 R CB -0.229 30.068 30.300 -0.005 0.000 0.861 8 R HN 0.164 nan 8.270 nan 0.000 0.440 9 K N 1.264 121.660 120.400 -0.007 0.000 1.985 9 K HA -0.159 4.161 4.320 0.000 0.000 0.210 9 K C 2.220 178.814 176.600 -0.011 0.000 1.047 9 K CA 2.140 58.422 56.287 -0.008 0.000 0.932 9 K CB -0.136 32.361 32.500 -0.006 0.000 0.716 9 K HN 0.166 nan 8.250 nan 0.000 0.439 10 S N 0.327 116.021 115.700 -0.011 0.000 2.419 10 S HA -0.227 4.243 4.470 0.000 0.000 0.235 10 S C 1.950 176.536 174.600 -0.022 0.000 1.019 10 S CA 1.356 59.547 58.200 -0.015 0.000 0.982 10 S CB -0.385 62.807 63.200 -0.013 0.000 0.789 10 S HN 0.453 nan 8.310 nan 0.000 0.490 11 Q N 0.359 120.147 119.800 -0.020 0.000 2.187 11 Q HA 0.158 4.498 4.340 0.000 0.000 0.199 11 Q C 2.438 178.422 176.000 -0.026 0.000 0.957 11 Q CA 0.696 56.484 55.803 -0.024 0.000 0.857 11 Q CB -0.075 28.652 28.738 -0.019 0.000 0.929 11 Q HN 0.529 nan 8.270 nan 0.000 0.453 12 R N 0.164 120.652 120.500 -0.020 0.000 2.240 12 R HA 0.072 4.412 4.340 0.000 0.000 0.203 12 R C 1.162 177.450 176.300 -0.021 0.000 1.011 12 R CA 0.546 56.634 56.100 -0.019 0.000 1.007 12 R CB 0.384 30.675 30.300 -0.013 0.000 0.911 12 R HN 0.052 nan 8.270 nan 0.000 0.468 13 R N -0.515 119.972 120.500 -0.021 0.000 2.472 13 R HA 0.285 4.625 4.340 0.000 0.000 0.279 13 R C -0.173 176.112 176.300 -0.026 0.000 0.953 13 R CA -0.212 55.877 56.100 -0.019 0.000 1.088 13 R CB 1.255 31.548 30.300 -0.012 0.000 1.197 13 R HN -0.030 nan 8.270 nan 0.000 0.536 14 A N 3.021 125.818 122.820 -0.039 0.000 2.511 14 A HA 0.232 4.553 4.320 0.000 0.000 0.242 14 A C -2.090 175.455 177.584 -0.065 0.000 1.069 14 A CA -0.909 51.092 52.037 -0.060 0.000 0.763 14 A CB -0.049 18.901 19.000 -0.083 0.000 1.001 14 A HN -0.052 nan 8.150 nan 0.000 0.498 15 P HA 0.044 nan 4.420 nan 0.000 0.270 15 P C 1.186 178.455 177.300 -0.051 0.000 1.227 15 P CA -0.379 62.717 63.100 -0.008 0.000 0.788 15 P CB 0.409 32.163 31.700 0.090 0.000 0.926 16 L N 1.101 122.327 121.223 0.005 0.000 2.021 16 L HA -0.271 4.069 4.340 0.000 0.000 0.215 16 L C 2.504 179.304 176.870 -0.117 0.000 1.074 16 L CA 1.836 56.645 54.840 -0.052 0.000 0.760 16 L CB -0.945 41.107 42.059 -0.011 0.000 0.889 16 L HN 0.662 nan 8.230 nan 0.000 0.433 17 H N -0.668 118.368 119.070 -0.057 0.000 2.521 17 H HA -0.108 4.448 4.556 0.000 0.000 0.286 17 H C 1.380 176.753 175.328 0.075 0.000 1.034 17 H CA 1.128 57.205 56.048 0.047 0.000 1.278 17 H CB -0.268 29.562 29.762 0.113 0.000 1.386 17 H HN 0.494 nan 8.280 nan 0.000 0.567 18 E N 0.575 120.402 120.200 -0.622 0.000 2.489 18 E HA 0.080 4.430 4.350 0.000 0.000 0.193 18 E C 1.675 178.151 176.600 -0.207 0.000 1.057 18 E CA -0.239 55.904 56.400 -0.428 0.000 0.866 18 E CB 0.333 29.775 29.700 -0.429 0.000 0.916 18 E HN 0.469 nan 8.360 nan 0.000 0.500 19 R N -0.344 120.021 120.500 -0.225 0.000 2.280 19 R HA 0.061 4.401 4.340 0.000 0.000 0.195 19 R C 1.514 177.724 176.300 -0.149 0.000 0.935 19 R CA 0.169 56.161 56.100 -0.179 0.000 1.033 19 R CB 0.123 30.308 30.300 -0.192 0.000 0.964 19 R HN 0.269 nan 8.270 nan 0.000 0.489 20 H N 2.078 121.121 119.070 -0.046 0.000 2.387 20 H HA -0.121 4.435 4.556 0.000 0.000 0.299 20 H C 1.716 177.027 175.328 -0.029 0.000 1.099 20 H CA 1.495 57.527 56.048 -0.027 0.000 1.315 20 H CB 0.127 29.880 29.762 -0.015 0.000 1.380 20 H HN 0.272 nan 8.280 nan 0.000 0.513 21 K N 1.092 121.539 120.400 0.078 0.000 2.504 21 K HA -0.076 4.244 4.320 0.000 0.000 0.195 21 K C 1.304 177.909 176.600 0.009 0.000 1.036 21 K CA 0.905 57.212 56.287 0.033 0.000 0.984 21 K CB 0.062 32.569 32.500 0.012 0.000 0.788 21 K HN 0.316 nan 8.250 nan 0.000 0.488 22 Q N 0.990 120.788 119.800 -0.003 0.000 2.319 22 Q HA 0.046 4.386 4.340 0.000 0.000 0.202 22 Q C 0.546 176.544 176.000 -0.003 0.000 0.896 22 Q CA 0.246 56.042 55.803 -0.012 0.000 0.942 22 Q CB 1.032 29.753 28.738 -0.029 0.000 1.083 22 Q HN 0.324 nan 8.270 nan 0.000 0.510 23 V N -2.090 117.830 119.914 0.010 0.000 2.854 23 V HA 0.390 4.511 4.120 0.000 0.000 0.366 23 V C -0.147 175.959 176.094 0.020 0.000 1.322 23 V CA -0.650 61.659 62.300 0.015 0.000 1.243 23 V CB -0.166 31.669 31.823 0.020 0.000 1.337 23 V HN 0.061 nan 8.190 nan 0.000 0.585 24 R N 1.323 121.832 120.500 0.016 0.000 2.486 24 R HA 0.891 5.231 4.340 0.000 0.000 0.286 24 R C -0.143 176.161 176.300 0.006 0.000 0.999 24 R CA 0.239 56.345 56.100 0.010 0.000 0.993 24 R CB 1.991 32.297 30.300 0.009 0.000 1.084 24 R HN 0.559 nan 8.270 nan 0.000 0.487 25 A N 1.099 123.921 122.820 0.003 0.000 2.454 25 A HA 0.428 4.748 4.320 0.000 0.000 0.302 25 A C -0.414 177.172 177.584 0.004 0.000 1.079 25 A CA -0.630 51.410 52.037 0.004 0.000 0.731 25 A CB 1.887 20.890 19.000 0.004 0.000 1.299 25 A HN 0.567 nan 8.150 nan 0.000 0.413 26 T N 1.131 115.690 114.554 0.008 0.000 2.926 26 T HA 0.422 4.772 4.350 0.000 0.000 0.307 26 T C 0.112 174.820 174.700 0.013 0.000 1.059 26 T CA 0.270 62.377 62.100 0.011 0.000 1.122 26 T CB -0.439 68.437 68.868 0.013 0.000 0.972 26 T HN 0.397 nan 8.240 nan 0.000 0.545 27 L N 3.221 124.454 121.223 0.018 0.000 2.399 27 L HA 0.428 4.768 4.340 0.000 0.000 0.265 27 L C 1.120 178.007 176.870 0.030 0.000 1.089 27 L CA -0.929 53.926 54.840 0.025 0.000 0.802 27 L CB 1.437 43.519 42.059 0.037 0.000 1.180 27 L HN 0.774 nan 8.230 nan 0.000 0.454 28 S N 0.594 116.315 115.700 0.034 0.000 2.596 28 S HA 0.203 4.673 4.470 0.000 0.000 0.260 28 S C 1.089 175.710 174.600 0.035 0.000 1.336 28 S CA -0.112 58.107 58.200 0.032 0.000 0.993 28 S CB 1.224 64.443 63.200 0.033 0.000 0.923 28 S HN 0.707 nan 8.310 nan 0.000 0.567 29 A N 1.035 123.872 122.820 0.027 0.000 1.908 29 A HA -0.143 4.177 4.320 0.000 0.000 0.218 29 A C 1.871 179.471 177.584 0.028 0.000 1.181 29 A CA 1.838 53.890 52.037 0.024 0.000 0.627 29 A CB -1.142 17.869 19.000 0.017 0.000 0.818 29 A HN 0.904 nan 8.150 nan 0.000 0.445 30 D N 0.130 120.547 120.400 0.029 0.000 2.078 30 D HA -0.136 4.504 4.640 0.000 0.000 0.193 30 D C 2.017 178.345 176.300 0.045 0.000 0.990 30 D CA 1.369 55.385 54.000 0.026 0.000 0.827 30 D CB -0.467 40.348 40.800 0.025 0.000 0.975 30 D HN 0.452 nan 8.370 nan 0.000 0.451 31 L N 0.619 121.892 121.223 0.083 0.000 2.079 31 L HA -0.169 4.171 4.340 0.000 0.000 0.210 31 L C 2.698 179.676 176.870 0.180 0.000 1.081 31 L CA 1.100 56.041 54.840 0.170 0.000 0.752 31 L CB -0.296 41.856 42.059 0.154 0.000 0.896 31 L HN -0.024 nan 8.230 nan 0.000 0.433 32 R N -0.188 120.373 120.500 0.101 0.000 2.073 32 R HA -0.214 4.126 4.340 0.000 0.000 0.234 32 R C 2.270 178.610 176.300 0.067 0.000 1.134 32 R CA 1.609 57.760 56.100 0.084 0.000 0.952 32 R CB -0.279 30.051 30.300 0.050 0.000 0.850 32 R HN 0.224 nan 8.270 nan 0.000 0.433 33 E N 1.120 121.341 120.200 0.035 0.000 2.077 33 E HA -0.210 4.140 4.350 0.000 0.000 0.193 33 E C 1.758 178.336 176.600 -0.037 0.000 0.989 33 E CA 1.515 57.916 56.400 0.002 0.000 0.800 33 E CB -0.016 29.679 29.700 -0.008 0.000 0.746 33 E HN 0.298 nan 8.360 nan 0.000 0.452 34 E N -1.506 118.652 120.200 -0.069 0.000 2.072 34 E HA -0.179 4.171 4.350 0.000 0.000 0.191 34 E C 0.996 177.354 176.600 -0.403 0.000 0.985 34 E CA 1.151 57.390 56.400 -0.269 0.000 0.801 34 E CB -0.041 29.425 29.700 -0.389 0.000 0.750 34 E HN 0.444 nan 8.360 nan 0.000 0.452 35 Y N -1.371 118.929 120.300 -0.000 0.000 2.481 35 Y HA 0.315 4.865 4.550 0.000 0.000 0.247 35 Y C 1.010 176.910 175.900 -0.001 0.000 1.151 35 Y CA 0.166 58.265 58.100 -0.001 0.000 1.238 35 Y CB 1.481 39.940 38.460 -0.001 0.000 1.179 35 Y HN 0.122 nan 8.280 nan 0.000 0.524 36 G N 1.448 110.317 108.800 0.115 0.000 2.298 36 G HA2 -0.242 3.718 3.960 0.000 0.000 0.287 36 G HA3 -0.242 3.718 3.960 0.000 0.000 0.287 36 G C -0.362 174.582 174.900 0.073 0.000 1.075 36 G CA 0.055 45.199 45.100 0.072 0.000 0.960 36 G HN 0.399 nan 8.290 nan 0.000 0.502 37 Q N -2.021 117.828 119.800 0.081 0.000 2.418 37 Q HA 0.522 4.862 4.340 0.000 0.000 0.282 37 Q C 0.880 176.907 176.000 0.045 0.000 1.044 37 Q CA -0.986 54.850 55.803 0.054 0.000 0.813 37 Q CB 1.585 30.350 28.738 0.045 0.000 1.428 37 Q HN 0.209 nan 8.270 nan 0.000 0.402 38 R N 0.796 121.313 120.500 0.029 0.000 2.156 38 R HA 0.092 4.432 4.340 0.000 0.000 0.207 38 R C 0.135 176.446 176.300 0.019 0.000 1.040 38 R CA 0.985 57.099 56.100 0.024 0.000 1.013 38 R CB 0.500 30.811 30.300 0.018 0.000 0.931 38 R HN 0.692 nan 8.270 nan 0.000 0.465 39 N N -1.140 117.567 118.700 0.012 0.000 2.902 39 N HA 0.346 5.086 4.740 0.000 0.000 0.268 39 N C -1.699 173.805 175.510 -0.010 0.000 1.450 39 N CA -0.779 52.273 53.050 0.003 0.000 0.819 39 N CB 2.199 40.688 38.487 0.004 0.000 1.540 39 N HN -0.097 nan 8.380 nan 0.000 0.545 40 V N -0.495 119.409 119.914 -0.018 0.000 3.204 40 V HA 0.367 4.487 4.120 0.000 0.000 0.298 40 V C -1.061 175.019 176.094 -0.024 0.000 1.328 40 V CA -0.939 61.340 62.300 -0.035 0.000 1.035 40 V CB 2.461 34.244 31.823 -0.066 0.000 1.095 40 V HN 0.798 nan 8.190 nan 0.000 0.442 41 R N 3.595 124.080 120.500 -0.026 0.000 2.345 41 R HA 0.398 4.738 4.340 0.000 0.000 0.331 41 R C -0.786 175.509 176.300 -0.008 0.000 1.067 41 R CA -0.253 55.844 56.100 -0.004 0.000 0.962 41 R CB 0.510 30.812 30.300 0.002 0.000 0.987 41 R HN 0.644 nan 8.270 nan 0.000 0.451 42 V N 5.740 125.654 119.914 0.001 0.000 2.584 42 V HA -0.110 4.010 4.120 0.000 0.000 0.303 42 V C 0.676 176.772 176.094 0.003 0.000 1.035 42 V CA 0.726 63.025 62.300 -0.002 0.000 1.172 42 V CB 0.049 31.875 31.823 0.005 0.000 0.896 42 V HN 0.825 nan 8.190 nan 0.000 0.486 43 N N 3.077 121.772 118.700 -0.008 0.000 2.404 43 N HA 0.453 5.193 4.740 0.000 0.000 0.297 43 N C 0.834 176.341 175.510 -0.006 0.000 1.163 43 N CA -0.148 52.898 53.050 -0.007 0.000 0.864 43 N CB 2.062 40.537 38.487 -0.020 0.000 1.247 43 N HN 0.671 nan 8.380 nan 0.000 0.510 44 A N 0.650 123.467 122.820 -0.005 0.000 2.259 44 A HA 0.022 4.342 4.320 0.000 0.000 0.212 44 A C 1.507 179.087 177.584 -0.007 0.000 1.178 44 A CA 1.454 53.486 52.037 -0.008 0.000 0.734 44 A CB -0.603 18.389 19.000 -0.013 0.000 0.774 44 A HN 0.762 nan 8.150 nan 0.000 0.481 45 G N -0.933 107.862 108.800 -0.009 0.000 2.724 45 G HA2 0.131 4.091 3.960 0.000 0.000 0.205 45 G HA3 0.131 4.091 3.960 0.000 0.000 0.205 45 G C 0.089 174.985 174.900 -0.006 0.000 1.112 45 G CA 0.061 45.156 45.100 -0.008 0.000 0.793 45 G HN 0.425 nan 8.290 nan 0.000 0.526 46 D N 0.985 121.379 120.400 -0.009 0.000 2.364 46 D HA 0.239 4.879 4.640 0.000 0.000 0.236 46 D C 0.020 176.319 176.300 -0.001 0.000 1.221 46 D CA 0.753 54.749 54.000 -0.008 0.000 0.891 46 D CB 0.582 41.375 40.800 -0.013 0.000 1.190 46 D HN -0.088 nan 8.370 nan 0.000 0.449 47 T N 0.247 114.802 114.554 0.002 0.000 2.855 47 T HA 0.550 4.900 4.350 0.000 0.000 0.281 47 T C -0.357 174.347 174.700 0.006 0.000 1.007 47 T CA -0.551 61.552 62.100 0.006 0.000 1.009 47 T CB 1.584 70.458 68.868 0.010 0.000 0.983 47 T HN 0.054 nan 8.240 nan 0.000 0.455 48 V N 2.489 122.407 119.914 0.007 0.000 3.114 48 V HA 0.543 4.663 4.120 0.000 0.000 0.308 48 V C -1.355 174.745 176.094 0.012 0.000 1.168 48 V CA -1.014 61.290 62.300 0.008 0.000 1.015 48 V CB 2.531 34.356 31.823 0.003 0.000 1.050 48 V HN 1.005 nan 8.190 nan 0.000 0.433 49 E N 2.319 122.528 120.200 0.015 0.000 2.199 49 E HA 0.661 5.011 4.350 0.000 0.000 0.265 49 E C -1.386 175.229 176.600 0.025 0.000 0.882 49 E CA -0.761 55.652 56.400 0.022 0.000 0.759 49 E CB 2.082 31.796 29.700 0.023 0.000 1.148 49 E HN 0.284 nan 8.360 nan 0.000 0.412 50 V N 5.070 125.005 119.914 0.035 0.000 2.479 50 V HA -0.004 4.116 4.120 0.000 0.000 0.281 50 V C 0.861 176.983 176.094 0.048 0.000 1.031 50 V CA 0.110 62.438 62.300 0.046 0.000 1.038 50 V CB 0.265 32.138 31.823 0.084 0.000 0.981 50 V HN 0.795 nan 8.190 nan 0.000 0.478 51 L N 4.289 125.535 121.223 0.038 0.000 2.616 51 L HA 0.285 4.625 4.340 0.000 0.000 0.229 51 L C 1.914 178.804 176.870 0.033 0.000 1.110 51 L CA 0.151 55.010 54.840 0.032 0.000 0.884 51 L CB -0.033 42.040 42.059 0.024 0.000 1.115 51 L HN 0.560 nan 8.230 nan 0.000 0.481 52 R N -0.392 120.134 120.500 0.042 0.000 2.562 52 R HA 0.265 4.605 4.340 0.000 0.000 0.191 52 R C 1.134 177.465 176.300 0.052 0.000 0.835 52 R CA 0.681 56.804 56.100 0.039 0.000 1.036 52 R CB -0.304 30.014 30.300 0.031 0.000 1.437 52 R HN 0.188 nan 8.270 nan 0.000 0.654 53 G N 1.266 110.116 108.800 0.084 0.000 2.379 53 G HA2 -0.130 3.830 3.960 0.000 0.000 0.287 53 G HA3 -0.130 3.830 3.960 0.000 0.000 0.287 53 G C 0.345 175.295 174.900 0.084 0.000 1.422 53 G CA 0.127 45.295 45.100 0.115 0.000 1.081 53 G HN 0.039 nan 8.290 nan 0.000 0.569 54 D N -0.862 119.579 120.400 0.068 0.000 2.269 54 D HA -0.005 4.635 4.640 0.000 0.000 0.208 54 D C 1.816 177.976 176.300 -0.234 0.000 0.963 54 D CA 0.663 54.584 54.000 -0.132 0.000 0.864 54 D CB -0.042 40.595 40.800 -0.272 0.000 0.936 54 D HN 0.247 nan 8.370 nan 0.000 0.505 55 F N 0.879 120.823 119.950 -0.010 0.000 2.692 55 F HA 0.317 4.844 4.527 0.000 0.000 0.303 55 F C 1.172 176.969 175.800 -0.006 0.000 1.114 55 F CA -0.583 57.411 58.000 -0.009 0.000 1.361 55 F CB -0.566 38.427 39.000 -0.013 0.000 1.063 55 F HN -0.235 nan 8.300 nan 0.000 0.550 56 A N 0.375 123.266 122.820 0.119 0.000 2.565 56 A HA 0.390 4.710 4.320 0.000 0.000 0.237 56 A C 1.539 179.157 177.584 0.058 0.000 1.053 56 A CA 1.032 53.115 52.037 0.077 0.000 0.755 56 A CB -0.619 18.407 19.000 0.042 0.000 0.980 56 A HN 0.893 nan 8.150 nan 0.000 0.506 57 G N 1.566 110.399 108.800 0.054 0.000 2.397 57 G HA2 -0.191 3.769 3.960 0.000 0.000 0.211 57 G HA3 -0.191 3.769 3.960 0.000 0.000 0.211 57 G C 0.228 175.158 174.900 0.050 0.000 1.077 57 G CA 0.270 45.395 45.100 0.041 0.000 0.649 57 G HN 0.867 nan 8.290 nan 0.000 0.511 58 E N 1.240 121.486 120.200 0.076 0.000 2.404 58 E HA 0.499 4.849 4.350 0.000 0.000 0.261 58 E C -0.047 176.588 176.600 0.058 0.000 1.074 58 E CA 0.339 56.786 56.400 0.079 0.000 0.917 58 E CB 0.750 30.530 29.700 0.133 0.000 0.965 58 E HN 0.487 nan 8.360 nan 0.000 0.433 59 E N -0.384 119.842 120.200 0.043 0.000 2.312 59 E HA 0.640 4.990 4.350 0.000 0.000 0.267 59 E C -0.696 175.917 176.600 0.021 0.000 0.894 59 E CA -0.707 55.710 56.400 0.028 0.000 0.773 59 E CB 2.111 31.826 29.700 0.024 0.000 1.241 59 E HN 0.574 nan 8.360 nan 0.000 0.432 60 G N 1.077 109.884 108.800 0.012 0.000 2.441 60 G HA2 0.177 4.137 3.960 0.000 0.000 0.294 60 G HA3 0.177 4.137 3.960 0.000 0.000 0.294 60 G C -1.628 173.274 174.900 0.003 0.000 1.393 60 G CA -0.775 44.329 45.100 0.007 0.000 0.796 60 G HN 0.488 nan 8.290 nan 0.000 0.494 61 E N -0.007 120.195 120.200 0.003 0.000 2.227 61 E HA 0.481 4.831 4.350 0.000 0.000 0.282 61 E C -0.177 176.425 176.600 0.003 0.000 1.015 61 E CA -0.632 55.770 56.400 0.003 0.000 0.823 61 E CB 1.503 31.206 29.700 0.005 0.000 1.081 61 E HN 0.252 nan 8.360 nan 0.000 0.396 62 V N 6.754 126.670 119.914 0.003 0.000 2.450 62 V HA -0.061 4.059 4.120 0.000 0.000 0.281 62 V C 1.137 177.237 176.094 0.010 0.000 1.019 62 V CA 0.039 62.344 62.300 0.008 0.000 1.062 62 V CB 0.451 32.277 31.823 0.005 0.000 0.979 62 V HN 0.778 nan 8.190 nan 0.000 0.477 63 I N 3.263 123.847 120.570 0.024 0.000 3.035 63 I HA 0.182 4.352 4.170 0.000 0.000 0.271 63 I C 0.814 176.921 176.117 -0.015 0.000 1.190 63 I CA 0.788 62.098 61.300 0.016 0.000 1.472 63 I CB -0.666 37.358 38.000 0.040 0.000 1.116 63 I HN 0.756 nan 8.210 nan 0.000 0.443 64 N N -0.638 118.049 118.700 -0.023 0.000 2.504 64 N HA 0.415 5.155 4.740 0.000 0.000 0.268 64 N C -1.628 173.835 175.510 -0.079 0.000 1.184 64 N CA -0.245 52.737 53.050 -0.113 0.000 0.875 64 N CB 2.320 40.610 38.487 -0.328 0.000 1.630 64 N HN -0.274 nan 8.380 nan 0.000 0.486 65 V N 2.082 121.951 119.914 -0.075 0.000 2.419 65 V HA 0.337 4.457 4.120 0.000 0.000 0.287 65 V C -1.035 175.029 176.094 -0.050 0.000 1.017 65 V CA -0.805 61.475 62.300 -0.035 0.000 0.844 65 V CB 1.322 33.143 31.823 -0.005 0.000 1.011 65 V HN 0.685 nan 8.190 nan 0.000 0.429 66 D N 4.414 124.786 120.400 -0.046 0.000 2.347 66 D HA 0.299 4.939 4.640 0.000 0.000 0.235 66 D C 0.910 177.187 176.300 -0.039 0.000 1.149 66 D CA -0.238 53.733 54.000 -0.048 0.000 0.850 66 D CB 1.760 42.537 40.800 -0.038 0.000 1.061 66 D HN 0.413 nan 8.370 nan 0.000 0.487 67 L N 3.031 124.219 121.223 -0.058 0.000 2.109 67 L HA -0.099 4.241 4.340 0.000 0.000 0.207 67 L C 2.119 178.945 176.870 -0.074 0.000 1.086 67 L CA 0.661 55.448 54.840 -0.087 0.000 0.760 67 L CB -0.159 41.812 42.059 -0.146 0.000 0.910 67 L HN 0.508 nan 8.230 nan 0.000 0.437 68 D N 0.852 121.218 120.400 -0.057 0.000 2.084 68 D HA -0.200 4.440 4.640 0.000 0.000 0.194 68 D C 1.688 177.969 176.300 -0.031 0.000 0.990 68 D CA 1.367 55.341 54.000 -0.043 0.000 0.826 68 D CB 0.212 40.992 40.800 -0.033 0.000 0.971 68 D HN 0.238 nan 8.370 nan 0.000 0.453 69 K N -0.001 120.387 120.400 -0.021 0.000 2.444 69 K HA 0.266 4.586 4.320 0.000 0.000 0.193 69 K C 0.530 177.125 176.600 -0.008 0.000 1.024 69 K CA 0.400 56.681 56.287 -0.009 0.000 1.077 69 K CB 0.416 32.920 32.500 0.006 0.000 0.833 69 K HN 0.156 nan 8.250 nan 0.000 0.517 70 A N 0.940 123.749 122.820 -0.019 0.000 2.415 70 A HA -0.158 4.162 4.320 0.000 0.000 0.292 70 A C -0.142 177.442 177.584 0.001 0.000 1.452 70 A CA 0.571 52.598 52.037 -0.016 0.000 0.750 70 A CB -1.750 17.238 19.000 -0.020 0.000 1.099 70 A HN 0.092 nan 8.150 nan 0.000 0.391 71 V N 0.982 120.904 119.914 0.013 0.000 3.114 71 V HA 0.810 4.930 4.120 0.000 0.000 0.308 71 V C 0.132 176.266 176.094 0.066 0.000 1.168 71 V CA -0.141 62.180 62.300 0.036 0.000 1.015 71 V CB 2.375 34.227 31.823 0.048 0.000 1.050 71 V HN 1.096 nan 8.190 nan 0.000 0.433 72 I N -0.555 120.065 120.570 0.084 0.000 2.785 72 I HA 0.745 4.915 4.170 0.000 0.000 0.302 72 I C -1.236 175.004 176.117 0.206 0.000 1.069 72 I CA -0.724 60.648 61.300 0.120 0.000 1.045 72 I CB 2.457 40.486 38.000 0.048 0.000 1.236 72 I HN 0.562 nan 8.210 nan 0.000 0.429 73 H N 3.608 122.647 119.070 -0.052 0.000 2.476 73 H HA 0.676 5.232 4.556 0.000 0.000 0.328 73 H C -0.748 174.539 175.328 -0.069 0.000 1.073 73 H CA -0.694 55.313 56.048 -0.068 0.000 1.229 73 H CB 1.997 31.727 29.762 -0.054 0.000 1.432 73 H HN 0.426 nan 8.280 nan 0.000 0.477 74 V N 2.892 122.792 119.914 -0.024 0.000 2.495 74 V HA 0.123 4.243 4.120 0.000 0.000 0.298 74 V C 0.402 176.464 176.094 -0.053 0.000 1.031 74 V CA -1.086 61.191 62.300 -0.038 0.000 0.871 74 V CB 1.779 33.559 31.823 -0.071 0.000 0.988 74 V HN 0.784 nan 8.190 nan 0.000 0.432 75 E N 3.768 123.956 120.200 -0.021 0.000 2.558 75 E HA -0.044 4.306 4.350 0.000 0.000 0.255 75 E C 0.167 176.751 176.600 -0.026 0.000 0.968 75 E CA 0.656 57.046 56.400 -0.016 0.000 0.939 75 E CB 0.164 29.864 29.700 -0.000 0.000 0.921 75 E HN 0.761 nan 8.360 nan 0.000 0.477 76 D N 1.560 121.946 120.400 -0.025 0.000 2.911 76 D HA -0.165 4.475 4.640 0.000 0.000 0.199 76 D C -0.547 175.737 176.300 -0.028 0.000 1.041 76 D CA 0.955 54.951 54.000 -0.005 0.000 1.013 76 D CB -1.040 39.774 40.800 0.023 0.000 1.093 76 D HN 0.260 nan 8.370 nan 0.000 0.431 77 V N 2.186 122.003 119.914 -0.162 0.000 2.267 77 V HA 0.399 4.519 4.120 0.000 0.000 0.254 77 V C 0.972 176.799 176.094 -0.446 0.000 1.144 77 V CA 0.760 62.767 62.300 -0.489 0.000 0.992 77 V CB 0.662 32.101 31.823 -0.640 0.000 1.199 77 V HN 0.332 nan 8.190 nan 0.000 0.493 78 T N 2.280 116.732 114.554 -0.171 0.000 2.838 78 T HA 0.825 5.175 4.350 0.000 0.000 0.292 78 T C -0.811 173.952 174.700 0.106 0.000 1.113 78 T CA -0.873 61.190 62.100 -0.062 0.000 1.008 78 T CB 1.965 70.821 68.868 -0.019 0.000 1.259 78 T HN 0.170 nan 8.240 nan 0.000 0.520 79 L N 0.471 121.727 121.223 0.055 0.000 2.341 79 L HA 0.678 5.018 4.340 0.000 0.000 0.267 79 L C -0.484 176.414 176.870 0.047 0.000 1.009 79 L CA -1.110 53.778 54.840 0.080 0.000 0.819 79 L CB 2.118 44.209 42.059 0.054 0.000 1.323 79 L HN 0.824 nan 8.230 nan 0.000 0.425 80 E N 2.680 122.907 120.200 0.044 0.000 2.081 80 E HA 0.229 4.579 4.350 0.000 0.000 0.281 80 E C -0.836 175.777 176.600 0.021 0.000 0.986 80 E CA -0.367 56.050 56.400 0.029 0.000 0.796 80 E CB 0.725 30.441 29.700 0.026 0.000 1.085 80 E HN 0.257 nan 8.360 nan 0.000 0.398 81 K N 2.393 122.803 120.400 0.017 0.000 2.132 81 K HA 0.140 4.460 4.320 0.000 0.000 0.240 81 K C 0.973 177.579 176.600 0.011 0.000 1.036 81 K CA 0.076 56.370 56.287 0.013 0.000 0.888 81 K CB 0.534 33.041 32.500 0.011 0.000 1.071 81 K HN 0.542 nan 8.250 nan 0.000 0.502 82 T N 1.087 115.647 114.554 0.009 0.000 2.737 82 T HA -0.160 4.190 4.350 0.000 0.000 0.265 82 T C 1.234 175.938 174.700 0.007 0.000 1.038 82 T CA 1.974 64.079 62.100 0.007 0.000 1.144 82 T CB -0.415 68.457 68.868 0.006 0.000 0.866 82 T HN 0.740 nan 8.240 nan 0.000 0.434 83 D N 0.723 121.128 120.400 0.007 0.000 2.392 83 D HA 0.180 4.820 4.640 0.000 0.000 0.228 83 D C 1.520 177.825 176.300 0.008 0.000 1.003 83 D CA 0.913 54.917 54.000 0.007 0.000 0.917 83 D CB -0.636 40.168 40.800 0.007 0.000 0.890 83 D HN 0.519 nan 8.370 nan 0.000 0.532 84 G N -0.160 108.646 108.800 0.009 0.000 2.232 84 G HA2 -0.322 3.639 3.960 0.000 0.000 0.226 84 G HA3 -0.322 3.639 3.960 0.000 0.000 0.226 84 G C 0.129 175.036 174.900 0.011 0.000 0.996 84 G CA 0.060 45.166 45.100 0.010 0.000 0.626 84 G HN 0.627 nan 8.290 nan 0.000 0.509 85 E N 0.934 121.140 120.200 0.011 0.000 2.438 85 E HA 0.397 4.747 4.350 0.000 0.000 0.261 85 E C -0.114 176.495 176.600 0.014 0.000 1.103 85 E CA 0.109 56.516 56.400 0.012 0.000 0.959 85 E CB 0.306 30.013 29.700 0.011 0.000 0.958 85 E HN 0.376 nan 8.360 nan 0.000 0.447 86 E N 2.671 122.880 120.200 0.014 0.000 2.155 86 E HA 0.304 4.654 4.350 0.000 0.000 0.264 86 E C -1.177 175.429 176.600 0.010 0.000 0.886 86 E CA -0.828 55.582 56.400 0.015 0.000 0.752 86 E CB 1.335 31.046 29.700 0.018 0.000 1.133 86 E HN 0.387 nan 8.360 nan 0.000 0.414 87 V N 1.915 121.831 119.914 0.004 0.000 2.881 87 V HA 0.734 4.854 4.120 0.000 0.000 0.316 87 V C -2.494 173.569 176.094 -0.051 0.000 1.070 87 V CA -2.576 59.719 62.300 -0.008 0.000 0.976 87 V CB 1.424 33.245 31.823 -0.002 0.000 1.038 87 V HN 0.555 nan 8.190 nan 0.000 0.446 88 P HA 0.248 nan 4.420 nan 0.000 0.275 88 P C -1.060 176.045 177.300 -0.325 0.000 1.227 88 P CA -0.245 62.701 63.100 -0.256 0.000 0.781 88 P CB 0.969 32.443 31.700 -0.377 0.000 0.906 89 R N 4.526 124.809 120.500 -0.361 0.000 2.233 89 R HA 0.422 4.762 4.340 0.000 0.000 0.334 89 R C -2.518 173.574 176.300 -0.346 0.000 1.037 89 R CA -2.770 53.152 56.100 -0.296 0.000 0.920 89 R CB -0.825 29.307 30.300 -0.280 0.000 1.137 89 R HN 0.277 nan 8.270 nan 0.000 0.492 90 P HA -0.044 nan 4.420 nan 0.000 0.261 90 P C -0.860 176.368 177.300 -0.121 0.000 1.173 90 P CA 0.504 63.485 63.100 -0.198 0.000 0.760 90 P CB 0.451 32.101 31.700 -0.083 0.000 0.783 91 L N 2.345 123.516 121.223 -0.087 0.000 2.341 91 L HA 0.465 4.805 4.340 0.000 0.000 0.267 91 L C 0.395 177.255 176.870 -0.016 0.000 1.009 91 L CA -0.874 53.932 54.840 -0.055 0.000 0.819 91 L CB 1.825 43.840 42.059 -0.074 0.000 1.323 91 L HN 0.283 nan 8.230 nan 0.000 0.425 92 D N 0.357 120.753 120.400 -0.006 0.000 2.225 92 D HA 0.071 4.711 4.640 0.000 0.000 0.248 92 D C 1.071 177.373 176.300 0.003 0.000 1.096 92 D CA -0.139 53.862 54.000 0.001 0.000 0.863 92 D CB 2.094 42.897 40.800 0.004 0.000 1.156 92 D HN 0.741 nan 8.370 nan 0.000 0.450 93 T N 0.379 114.936 114.554 0.005 0.000 2.849 93 T HA -0.217 4.133 4.350 0.000 0.000 0.270 93 T C 1.847 176.551 174.700 0.007 0.000 1.066 93 T CA 1.531 63.634 62.100 0.006 0.000 1.130 93 T CB -0.132 68.740 68.868 0.007 0.000 0.864 93 T HN 0.277 nan 8.240 nan 0.000 0.481 94 S N 1.881 117.585 115.700 0.007 0.000 2.440 94 S HA -0.099 4.371 4.470 0.000 0.000 0.238 94 S C 1.525 176.131 174.600 0.011 0.000 1.010 94 S CA 0.972 59.177 58.200 0.008 0.000 0.972 94 S CB -0.668 62.536 63.200 0.007 0.000 0.774 94 S HN 0.597 nan 8.310 nan 0.000 0.501 95 N N 0.617 119.324 118.700 0.012 0.000 2.276 95 N HA 0.251 4.992 4.740 0.000 0.000 0.212 95 N C -0.726 174.795 175.510 0.018 0.000 1.127 95 N CA 0.089 53.149 53.050 0.017 0.000 0.834 95 N CB 1.041 39.542 38.487 0.023 0.000 1.014 95 N HN 0.193 nan 8.380 nan 0.000 0.491 96 V N 0.374 120.296 119.914 0.013 0.000 2.914 96 V HA 0.452 4.572 4.120 0.000 0.000 0.314 96 V C -0.328 175.773 176.094 0.012 0.000 1.084 96 V CA -0.957 61.350 62.300 0.012 0.000 0.963 96 V CB 3.396 35.223 31.823 0.006 0.000 1.025 96 V HN 0.005 nan 8.190 nan 0.000 0.432 97 R N 2.365 122.872 120.500 0.013 0.000 2.532 97 R HA 0.632 4.972 4.340 0.000 0.000 0.297 97 R C -1.783 174.524 176.300 0.012 0.000 0.984 97 R CA -0.457 55.651 56.100 0.013 0.000 0.884 97 R CB 1.978 32.288 30.300 0.016 0.000 1.182 97 R HN 0.513 nan 8.270 nan 0.000 0.442 98 V N 4.652 124.572 119.914 0.010 0.000 2.439 98 V HA 0.064 4.184 4.120 0.000 0.000 0.271 98 V C 1.440 177.543 176.094 0.016 0.000 1.040 98 V CA 0.316 62.621 62.300 0.008 0.000 1.002 98 V CB 0.994 32.816 31.823 -0.002 0.000 1.000 98 V HN 1.008 nan 8.190 nan 0.000 0.477 99 T N -0.400 114.164 114.554 0.017 0.000 3.014 99 T HA 0.141 4.491 4.350 0.000 0.000 0.250 99 T C 0.342 175.059 174.700 0.028 0.000 1.060 99 T CA 0.111 62.225 62.100 0.024 0.000 1.040 99 T CB 0.389 69.270 68.868 0.021 0.000 0.971 99 T HN 0.597 nan 8.240 nan 0.000 0.497 100 D N 0.220 120.633 120.400 0.021 0.000 2.947 100 D HA 0.387 5.027 4.640 0.000 0.000 0.224 100 D C -1.358 174.947 176.300 0.009 0.000 1.230 100 D CA -0.517 53.497 54.000 0.023 0.000 0.871 100 D CB 2.271 43.083 40.800 0.020 0.000 1.671 100 D HN 0.200 nan 8.370 nan 0.000 0.507 101 L N 2.230 123.458 121.223 0.008 0.000 2.317 101 L HA 0.332 4.672 4.340 0.000 0.000 0.281 101 L C 0.220 177.082 176.870 -0.013 0.000 1.024 101 L CA -0.853 53.975 54.840 -0.020 0.000 0.810 101 L CB 1.742 43.763 42.059 -0.064 0.000 1.240 101 L HN 0.319 nan 8.230 nan 0.000 0.427 102 D N 4.213 124.600 120.400 -0.022 0.000 2.411 102 D HA 0.194 4.834 4.640 0.000 0.000 0.225 102 D C -0.011 176.274 176.300 -0.024 0.000 1.156 102 D CA -0.144 53.847 54.000 -0.015 0.000 0.874 102 D CB 0.963 41.755 40.800 -0.014 0.000 1.034 102 D HN 0.413 nan 8.370 nan 0.000 0.502 103 L N 3.534 124.748 121.223 -0.015 0.000 2.978 103 L HA 0.222 4.562 4.340 0.000 0.000 0.239 103 L C 1.495 178.360 176.870 -0.008 0.000 1.293 103 L CA -0.187 54.642 54.840 -0.018 0.000 1.085 103 L CB 0.111 42.167 42.059 -0.004 0.000 1.432 103 L HN 0.291 nan 8.230 nan 0.000 0.512 104 E N 0.027 120.222 120.200 -0.009 0.000 2.409 104 E HA -0.117 4.233 4.350 0.000 0.000 0.198 104 E C 0.326 176.921 176.600 -0.008 0.000 1.024 104 E CA 0.407 56.804 56.400 -0.006 0.000 0.861 104 E CB 0.226 29.923 29.700 -0.005 0.000 0.788 104 E HN 0.335 nan 8.360 nan 0.000 0.521 105 D N 0.508 120.899 120.400 -0.015 0.000 2.274 105 D HA 0.032 4.672 4.640 0.000 0.000 0.239 105 D C 0.466 176.757 176.300 -0.015 0.000 1.104 105 D CA -0.067 53.923 54.000 -0.017 0.000 0.840 105 D CB 1.109 41.893 40.800 -0.026 0.000 1.100 105 D HN -0.058 nan 8.370 nan 0.000 0.477 106 E N 2.561 122.755 120.200 -0.010 0.000 2.085 106 E HA -0.198 4.152 4.350 0.000 0.000 0.194 106 E C 1.481 178.075 176.600 -0.010 0.000 0.994 106 E CA 1.170 57.566 56.400 -0.006 0.000 0.801 106 E CB 0.278 29.976 29.700 -0.003 0.000 0.743 106 E HN 0.483 nan 8.360 nan 0.000 0.453 107 K N 0.641 121.031 120.400 -0.017 0.000 2.026 107 K HA -0.154 4.166 4.320 0.000 0.000 0.208 107 K C 2.320 178.900 176.600 -0.034 0.000 1.048 107 K CA 1.001 57.274 56.287 -0.023 0.000 0.929 107 K CB -0.156 32.327 32.500 -0.027 0.000 0.713 107 K HN 0.007 nan 8.250 nan 0.000 0.439 108 R N 1.545 122.019 120.500 -0.043 0.000 2.070 108 R HA -0.191 4.149 4.340 0.000 0.000 0.232 108 R C 2.301 178.562 176.300 -0.066 0.000 1.138 108 R CA 1.865 57.927 56.100 -0.063 0.000 0.936 108 R CB -0.151 30.108 30.300 -0.069 0.000 0.839 108 R HN 0.252 nan 8.270 nan 0.000 0.429 109 E N -0.173 119.999 120.200 -0.048 0.000 2.097 109 E HA -0.237 4.113 4.350 0.000 0.000 0.196 109 E C 1.744 178.347 176.600 0.004 0.000 1.000 109 E CA 1.423 57.807 56.400 -0.027 0.000 0.804 109 E CB -0.129 29.577 29.700 0.010 0.000 0.740 109 E HN 0.473 nan 8.360 nan 0.000 0.454 110 A N 1.271 124.092 122.820 0.002 0.000 1.865 110 A HA -0.211 4.109 4.320 0.000 0.000 0.217 110 A C 2.218 179.807 177.584 0.009 0.000 1.191 110 A CA 1.694 53.738 52.037 0.012 0.000 0.623 110 A CB -0.590 18.412 19.000 0.003 0.000 0.826 110 A HN 0.210 nan 8.150 nan 0.000 0.444 111 R N -0.889 119.602 120.500 -0.015 0.000 2.083 111 R HA -0.108 4.232 4.340 0.000 0.000 0.237 111 R C 2.186 178.476 176.300 -0.017 0.000 1.137 111 R CA 1.568 57.655 56.100 -0.021 0.000 0.951 111 R CB -0.550 29.724 30.300 -0.043 0.000 0.851 111 R HN 0.551 nan 8.270 nan 0.000 0.434 112 L N 0.478 121.671 121.223 -0.050 0.000 2.012 112 L HA -0.253 4.087 4.340 0.000 0.000 0.210 112 L C 2.251 179.187 176.870 0.110 0.000 1.073 112 L CA 1.670 56.460 54.840 -0.084 0.000 0.748 112 L CB -0.253 41.600 42.059 -0.343 0.000 0.891 112 L HN 0.281 nan 8.230 nan 0.000 0.431 113 E N -0.487 119.812 120.200 0.164 0.000 2.072 113 E HA -0.106 4.244 4.350 0.000 0.000 0.190 113 E C 1.097 177.757 176.600 0.101 0.000 0.982 113 E CA 0.717 57.233 56.400 0.194 0.000 0.803 113 E CB 0.025 29.816 29.700 0.152 0.000 0.755 113 E HN 0.479 nan 8.360 nan 0.000 0.453 114 S N 0.992 116.728 115.700 0.061 0.000 2.560 114 S HA -0.120 4.350 4.470 0.000 0.000 0.276 114 S C 0.805 175.430 174.600 0.040 0.000 1.350 114 S CA 0.339 58.562 58.200 0.039 0.000 1.024 114 S CB 0.798 64.011 63.200 0.023 0.000 0.864 114 S HN 0.376 nan 8.310 nan 0.000 0.536 115 E N -0.286 119.932 120.200 0.029 0.000 2.481 115 E HA 0.158 4.508 4.350 0.000 0.000 0.198 115 E C -0.139 176.473 176.600 0.020 0.000 1.027 115 E CA -0.188 56.228 56.400 0.027 0.000 0.900 115 E CB 0.085 29.798 29.700 0.022 0.000 0.993 115 E HN 0.644 nan 8.360 nan 0.000 0.482 116 D N 0.572 120.982 120.400 0.016 0.000 2.395 116 D HA 0.127 4.767 4.640 0.000 0.000 0.213 116 D C -0.456 175.850 176.300 0.010 0.000 1.110 116 D CA 0.260 54.268 54.000 0.012 0.000 0.835 116 D CB 0.597 41.403 40.800 0.010 0.000 0.965 116 D HN 0.136 nan 8.370 nan 0.000 0.505 117 D N 0.048 120.454 120.400 0.010 0.000 2.655 117 D HA 0.184 4.824 4.640 0.000 0.000 0.229 117 D C -1.075 175.227 176.300 0.003 0.000 1.229 117 D CA -0.327 53.675 54.000 0.005 0.000 0.807 117 D CB 2.352 43.152 40.800 -0.000 0.000 1.514 117 D HN -0.095 nan 8.370 nan 0.000 0.444 118 S N 0.352 116.049 115.700 -0.005 0.000 2.536 118 S HA 0.926 5.396 4.470 0.000 0.000 0.298 118 S C -0.352 174.228 174.600 -0.033 0.000 1.083 118 S CA -0.719 57.473 58.200 -0.013 0.000 0.995 118 S CB 2.025 65.222 63.200 -0.006 0.000 1.058 118 S HN 0.590 nan 8.310 nan 0.000 0.488 119 A N 0.000 122.789 122.820 -0.052 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.992 52.037 -0.075 0.000 0.836 119 A CB 0.000 18.940 19.000 -0.101 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486