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 3cc7_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 0.000 174.600 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 2 K N 2.279 122.678 120.400 -0.000 0.000 2.361 2 K HA 0.186 4.506 4.320 0.000 0.000 0.196 2 K C 0.194 176.794 176.600 -0.000 0.000 1.039 2 K CA 0.058 56.344 56.287 -0.000 0.000 1.001 2 K CB -0.111 32.389 32.500 0.000 0.000 0.795 2 K HN 0.600 nan 8.250 nan 0.000 0.495 3 Q N 1.885 121.684 119.800 -0.000 0.000 2.286 3 Q HA 0.072 4.412 4.340 0.000 0.000 0.267 3 Q C -2.011 173.989 176.000 -0.001 0.000 1.028 3 Q CA -1.770 54.033 55.803 -0.001 0.000 0.901 3 Q CB 1.056 29.794 28.738 -0.000 0.000 1.183 3 Q HN 0.011 nan 8.270 nan 0.000 0.392 4 P HA -0.232 nan 4.420 nan 0.000 0.216 4 P C 0.369 177.668 177.300 -0.002 0.000 1.157 4 P CA 1.293 64.392 63.100 -0.001 0.000 0.880 4 P CB 0.308 32.007 31.700 -0.001 0.000 0.791 5 D N -0.831 119.568 120.400 -0.001 0.000 2.123 5 D HA -0.143 4.497 4.640 0.000 0.000 0.196 5 D C 1.826 178.124 176.300 -0.002 0.000 0.992 5 D CA 1.163 55.161 54.000 -0.002 0.000 0.833 5 D CB -0.390 40.409 40.800 -0.001 0.000 0.954 5 D HN 0.229 nan 8.370 nan 0.000 0.455 6 K N 0.105 120.504 120.400 -0.002 0.000 2.103 6 K HA -0.068 4.252 4.320 0.000 0.000 0.204 6 K C 2.137 178.734 176.600 -0.004 0.000 1.052 6 K CA 0.588 56.873 56.287 -0.003 0.000 0.945 6 K CB 0.079 32.578 32.500 -0.002 0.000 0.722 6 K HN 0.120 nan 8.250 nan 0.000 0.443 7 Q N 0.905 120.702 119.800 -0.004 0.000 1.975 7 Q HA -0.146 4.194 4.340 0.000 0.000 0.205 7 Q C 2.145 178.141 176.000 -0.007 0.000 0.990 7 Q CA 1.568 57.368 55.803 -0.005 0.000 0.845 7 Q CB -0.338 28.398 28.738 -0.004 0.000 0.913 7 Q HN 0.291 nan 8.270 nan 0.000 0.420 8 R N 0.707 121.204 120.500 -0.006 0.000 2.103 8 R HA -0.172 4.168 4.340 0.000 0.000 0.242 8 R C 2.385 178.680 176.300 -0.008 0.000 1.142 8 R CA 1.597 57.694 56.100 -0.006 0.000 0.960 8 R CB -0.281 30.016 30.300 -0.004 0.000 0.858 8 R HN 0.199 nan 8.270 nan 0.000 0.439 9 K N 0.868 121.264 120.400 -0.007 0.000 2.032 9 K HA -0.160 4.160 4.320 0.000 0.000 0.209 9 K C 2.226 178.820 176.600 -0.010 0.000 1.048 9 K CA 2.021 58.304 56.287 -0.007 0.000 0.927 9 K CB -0.084 32.413 32.500 -0.005 0.000 0.712 9 K HN 0.202 nan 8.250 nan 0.000 0.441 10 S N 0.104 115.798 115.700 -0.010 0.000 2.402 10 S HA -0.178 4.292 4.470 0.000 0.000 0.229 10 S C 1.910 176.497 174.600 -0.021 0.000 1.021 10 S CA 1.042 59.233 58.200 -0.014 0.000 0.974 10 S CB -0.253 62.939 63.200 -0.013 0.000 0.800 10 S HN 0.435 nan 8.310 nan 0.000 0.484 11 Q N 0.595 120.384 119.800 -0.019 0.000 2.096 11 Q HA 0.152 4.492 4.340 0.000 0.000 0.197 11 Q C 2.480 178.465 176.000 -0.025 0.000 0.964 11 Q CA 0.816 56.605 55.803 -0.024 0.000 0.838 11 Q CB -0.128 28.599 28.738 -0.018 0.000 0.906 11 Q HN 0.519 nan 8.270 nan 0.000 0.444 12 R N 0.321 120.810 120.500 -0.019 0.000 2.189 12 R HA 0.030 4.370 4.340 0.000 0.000 0.218 12 R C 1.358 177.646 176.300 -0.020 0.000 1.074 12 R CA 0.729 56.818 56.100 -0.018 0.000 0.991 12 R CB 0.257 30.550 30.300 -0.012 0.000 0.883 12 R HN 0.096 nan 8.270 nan 0.000 0.457 13 R N -0.415 120.074 120.500 -0.019 0.000 2.472 13 R HA 0.269 4.610 4.340 0.000 0.000 0.279 13 R C -0.102 176.185 176.300 -0.022 0.000 0.953 13 R CA -0.210 55.880 56.100 -0.017 0.000 1.088 13 R CB 1.156 31.449 30.300 -0.011 0.000 1.197 13 R HN -0.018 nan 8.270 nan 0.000 0.536 14 A N 3.053 125.853 122.820 -0.035 0.000 2.511 14 A HA 0.234 4.554 4.320 0.000 0.000 0.242 14 A C -2.124 175.428 177.584 -0.053 0.000 1.069 14 A CA -0.865 51.140 52.037 -0.052 0.000 0.763 14 A CB -0.063 18.892 19.000 -0.076 0.000 1.001 14 A HN -0.058 nan 8.150 nan 0.000 0.498 15 P HA 0.127 nan 4.420 nan 0.000 0.272 15 P C 1.145 178.428 177.300 -0.029 0.000 1.230 15 P CA -0.516 62.591 63.100 0.012 0.000 0.788 15 P CB 0.438 32.213 31.700 0.124 0.000 0.949 16 L N 1.112 122.339 121.223 0.007 0.000 2.034 16 L HA -0.295 4.045 4.340 0.000 0.000 0.217 16 L C 2.561 179.358 176.870 -0.123 0.000 1.077 16 L CA 1.945 56.748 54.840 -0.061 0.000 0.769 16 L CB -0.958 41.083 42.059 -0.029 0.000 0.890 16 L HN 0.674 nan 8.230 nan 0.000 0.435 17 H N -0.564 118.462 119.070 -0.073 0.000 2.491 17 H HA -0.122 4.434 4.556 0.000 0.000 0.290 17 H C 1.519 176.889 175.328 0.070 0.000 1.050 17 H CA 1.379 57.451 56.048 0.041 0.000 1.309 17 H CB -0.302 29.518 29.762 0.097 0.000 1.392 17 H HN 0.513 nan 8.280 nan 0.000 0.554 18 E N 0.634 120.478 120.200 -0.593 0.000 2.442 18 E HA 0.053 4.403 4.350 0.000 0.000 0.195 18 E C 1.888 178.371 176.600 -0.196 0.000 1.030 18 E CA -0.216 55.932 56.400 -0.421 0.000 0.869 18 E CB 0.278 29.727 29.700 -0.417 0.000 0.857 18 E HN 0.480 nan 8.360 nan 0.000 0.505 19 R N -0.025 120.351 120.500 -0.207 0.000 2.299 19 R HA 0.012 4.352 4.340 0.000 0.000 0.197 19 R C 1.620 177.836 176.300 -0.140 0.000 0.971 19 R CA 0.275 56.276 56.100 -0.166 0.000 1.030 19 R CB 0.020 30.215 30.300 -0.176 0.000 0.932 19 R HN 0.265 nan 8.270 nan 0.000 0.477 20 H N 2.038 121.076 119.070 -0.053 0.000 2.352 20 H HA -0.120 4.436 4.556 0.000 0.000 0.299 20 H C 1.790 177.096 175.328 -0.037 0.000 1.097 20 H CA 1.533 57.560 56.048 -0.036 0.000 1.311 20 H CB 0.098 29.845 29.762 -0.024 0.000 1.377 20 H HN 0.257 nan 8.280 nan 0.000 0.504 21 K N 1.128 121.575 120.400 0.078 0.000 2.515 21 K HA -0.099 4.221 4.320 0.000 0.000 0.196 21 K C 1.275 177.880 176.600 0.008 0.000 1.038 21 K CA 0.994 57.299 56.287 0.030 0.000 0.967 21 K CB -0.026 32.478 32.500 0.008 0.000 0.780 21 K HN 0.370 nan 8.250 nan 0.000 0.483 22 Q N 1.108 120.906 119.800 -0.003 0.000 2.360 22 Q HA 0.032 4.372 4.340 0.000 0.000 0.202 22 Q C 0.824 176.821 176.000 -0.005 0.000 0.915 22 Q CA 0.471 56.267 55.803 -0.013 0.000 0.943 22 Q CB 0.834 29.554 28.738 -0.030 0.000 1.064 22 Q HN 0.348 nan 8.270 nan 0.000 0.511 23 V N -2.488 117.430 119.914 0.007 0.000 2.915 23 V HA 0.372 4.492 4.120 0.000 0.000 0.364 23 V C -0.123 175.980 176.094 0.015 0.000 1.354 23 V CA -0.652 61.654 62.300 0.010 0.000 1.213 23 V CB -0.116 31.713 31.823 0.010 0.000 1.268 23 V HN 0.051 nan 8.190 nan 0.000 0.557 24 R N 1.449 121.957 120.500 0.013 0.000 2.404 24 R HA 0.864 5.204 4.340 0.000 0.000 0.291 24 R C -0.050 176.254 176.300 0.007 0.000 1.025 24 R CA 0.398 56.504 56.100 0.009 0.000 0.991 24 R CB 1.877 32.182 30.300 0.008 0.000 1.053 24 R HN 0.574 nan 8.270 nan 0.000 0.479 25 A N 1.356 124.179 122.820 0.006 0.000 2.423 25 A HA 0.448 4.769 4.320 0.000 0.000 0.304 25 A C -0.399 177.191 177.584 0.010 0.000 1.104 25 A CA -0.623 51.419 52.037 0.008 0.000 0.757 25 A CB 1.887 20.892 19.000 0.009 0.000 1.313 25 A HN 0.564 nan 8.150 nan 0.000 0.423 26 T N 0.986 115.548 114.554 0.013 0.000 2.918 26 T HA 0.457 4.807 4.350 0.000 0.000 0.302 26 T C 0.072 174.785 174.700 0.020 0.000 1.045 26 T CA 0.116 62.225 62.100 0.016 0.000 1.114 26 T CB -0.408 68.470 68.868 0.017 0.000 0.965 26 T HN 0.395 nan 8.240 nan 0.000 0.540 27 L N 3.353 124.591 121.223 0.026 0.000 2.421 27 L HA 0.403 4.743 4.340 0.000 0.000 0.263 27 L C 1.191 178.083 176.870 0.037 0.000 1.122 27 L CA -0.829 54.033 54.840 0.037 0.000 0.804 27 L CB 1.333 43.425 42.059 0.055 0.000 1.150 27 L HN 0.783 nan 8.230 nan 0.000 0.457 28 S N 0.864 116.589 115.700 0.040 0.000 2.606 28 S HA 0.219 4.689 4.470 0.000 0.000 0.257 28 S C 1.071 175.690 174.600 0.032 0.000 1.327 28 S CA -0.094 58.126 58.200 0.033 0.000 0.984 28 S CB 1.122 64.342 63.200 0.033 0.000 0.941 28 S HN 0.697 nan 8.310 nan 0.000 0.576 29 A N 0.734 123.568 122.820 0.023 0.000 1.902 29 A HA -0.091 4.229 4.320 0.000 0.000 0.217 29 A C 1.837 179.429 177.584 0.014 0.000 1.181 29 A CA 1.663 53.710 52.037 0.017 0.000 0.623 29 A CB -1.149 17.858 19.000 0.011 0.000 0.818 29 A HN 0.876 nan 8.150 nan 0.000 0.443 30 D N 0.093 120.500 120.400 0.013 0.000 2.117 30 D HA -0.109 4.531 4.640 0.000 0.000 0.197 30 D C 1.945 178.246 176.300 0.002 0.000 0.987 30 D CA 1.094 55.094 54.000 0.001 0.000 0.829 30 D CB -0.304 40.497 40.800 0.002 0.000 0.961 30 D HN 0.464 nan 8.370 nan 0.000 0.460 31 L N 0.365 121.615 121.223 0.046 0.000 2.109 31 L HA -0.058 4.282 4.340 0.000 0.000 0.207 31 L C 2.609 179.554 176.870 0.124 0.000 1.086 31 L CA 0.774 55.684 54.840 0.117 0.000 0.760 31 L CB -0.173 41.985 42.059 0.165 0.000 0.910 31 L HN -0.086 nan 8.230 nan 0.000 0.437 32 R N -0.075 120.470 120.500 0.075 0.000 2.081 32 R HA -0.204 4.136 4.340 0.000 0.000 0.235 32 R C 2.232 178.552 176.300 0.034 0.000 1.131 32 R CA 1.490 57.628 56.100 0.064 0.000 0.960 32 R CB -0.210 30.114 30.300 0.040 0.000 0.856 32 R HN 0.212 nan 8.270 nan 0.000 0.436 33 E N 1.216 121.416 120.200 0.000 0.000 2.072 33 E HA -0.204 4.146 4.350 0.000 0.000 0.191 33 E C 1.736 178.286 176.600 -0.082 0.000 0.985 33 E CA 1.503 57.885 56.400 -0.030 0.000 0.801 33 E CB 0.004 29.685 29.700 -0.032 0.000 0.750 33 E HN 0.323 nan 8.360 nan 0.000 0.452 34 E N -1.486 118.622 120.200 -0.154 0.000 2.106 34 E HA -0.160 4.190 4.350 0.000 0.000 0.192 34 E C 0.913 177.211 176.600 -0.504 0.000 0.984 34 E CA 0.997 57.170 56.400 -0.378 0.000 0.806 34 E CB -0.052 29.310 29.700 -0.564 0.000 0.750 34 E HN 0.467 nan 8.360 nan 0.000 0.458 35 Y N -1.319 118.980 120.300 -0.001 0.000 2.481 35 Y HA 0.313 4.863 4.550 0.000 0.000 0.247 35 Y C 1.095 176.994 175.900 -0.002 0.000 1.151 35 Y CA -0.016 58.083 58.100 -0.002 0.000 1.238 35 Y CB 1.503 39.961 38.460 -0.003 0.000 1.179 35 Y HN 0.137 nan 8.280 nan 0.000 0.524 36 G N 1.436 110.293 108.800 0.095 0.000 2.305 36 G HA2 -0.273 3.687 3.960 0.000 0.000 0.287 36 G HA3 -0.273 3.687 3.960 0.000 0.000 0.287 36 G C -0.262 174.678 174.900 0.067 0.000 1.036 36 G CA 0.208 45.345 45.100 0.062 0.000 0.887 36 G HN 0.435 nan 8.290 nan 0.000 0.505 37 Q N -2.134 117.715 119.800 0.081 0.000 2.421 37 Q HA 0.569 4.909 4.340 0.000 0.000 0.280 37 Q C 0.967 176.996 176.000 0.049 0.000 1.085 37 Q CA -0.973 54.865 55.803 0.058 0.000 0.807 37 Q CB 1.626 30.398 28.738 0.057 0.000 1.405 37 Q HN 0.201 nan 8.270 nan 0.000 0.419 38 R N 0.920 121.440 120.500 0.032 0.000 2.112 38 R HA 0.064 4.404 4.340 0.000 0.000 0.216 38 R C 0.207 176.522 176.300 0.025 0.000 1.080 38 R CA 1.106 57.222 56.100 0.027 0.000 0.996 38 R CB 0.460 30.772 30.300 0.019 0.000 0.902 38 R HN 0.713 nan 8.270 nan 0.000 0.449 39 N N -1.229 117.483 118.700 0.019 0.000 2.902 39 N HA 0.376 5.116 4.740 0.000 0.000 0.268 39 N C -1.659 173.851 175.510 0.000 0.000 1.450 39 N CA -0.804 52.253 53.050 0.012 0.000 0.819 39 N CB 2.209 40.701 38.487 0.009 0.000 1.540 39 N HN -0.077 nan 8.380 nan 0.000 0.545 40 V N -0.576 119.333 119.914 -0.008 0.000 3.225 40 V HA 0.350 4.470 4.120 0.000 0.000 0.293 40 V C -1.138 174.943 176.094 -0.021 0.000 1.405 40 V CA -0.926 61.358 62.300 -0.027 0.000 1.038 40 V CB 2.452 34.245 31.823 -0.049 0.000 1.123 40 V HN 0.802 nan 8.190 nan 0.000 0.447 41 R N 3.293 123.775 120.500 -0.029 0.000 2.343 41 R HA 0.416 4.756 4.340 0.000 0.000 0.326 41 R C -0.792 175.499 176.300 -0.014 0.000 1.055 41 R CA -0.240 55.853 56.100 -0.011 0.000 0.961 41 R CB 0.615 30.907 30.300 -0.014 0.000 0.978 41 R HN 0.636 nan 8.270 nan 0.000 0.443 42 V N 5.754 125.666 119.914 -0.003 0.000 2.584 42 V HA -0.088 4.032 4.120 0.000 0.000 0.303 42 V C 0.737 176.828 176.094 -0.005 0.000 1.035 42 V CA 0.680 62.977 62.300 -0.005 0.000 1.172 42 V CB 0.156 31.979 31.823 0.000 0.000 0.896 42 V HN 0.836 nan 8.190 nan 0.000 0.486 43 N N 2.900 121.591 118.700 -0.014 0.000 2.432 43 N HA 0.473 5.213 4.740 0.000 0.000 0.292 43 N C 0.764 176.267 175.510 -0.012 0.000 1.193 43 N CA -0.218 52.824 53.050 -0.014 0.000 0.878 43 N CB 2.023 40.495 38.487 -0.025 0.000 1.252 43 N HN 0.671 nan 8.380 nan 0.000 0.520 44 A N 0.390 123.203 122.820 -0.012 0.000 2.264 44 A HA 0.075 4.395 4.320 0.000 0.000 0.207 44 A C 1.389 178.969 177.584 -0.008 0.000 1.196 44 A CA 1.190 53.220 52.037 -0.011 0.000 0.778 44 A CB -0.601 18.390 19.000 -0.015 0.000 0.779 44 A HN 0.756 nan 8.150 nan 0.000 0.483 45 G N -1.172 107.622 108.800 -0.009 0.000 2.759 45 G HA2 0.177 4.137 3.960 0.000 0.000 0.208 45 G HA3 0.177 4.137 3.960 0.000 0.000 0.208 45 G C -0.122 174.775 174.900 -0.004 0.000 1.076 45 G CA -0.069 45.028 45.100 -0.006 0.000 0.789 45 G HN 0.377 nan 8.290 nan 0.000 0.546 46 D N 1.382 121.778 120.400 -0.007 0.000 2.400 46 D HA 0.311 4.951 4.640 0.000 0.000 0.238 46 D C 0.116 176.418 176.300 0.003 0.000 1.157 46 D CA 0.722 54.720 54.000 -0.004 0.000 0.889 46 D CB 0.937 41.732 40.800 -0.008 0.000 1.199 46 D HN -0.095 nan 8.370 nan 0.000 0.436 47 T N 0.643 115.201 114.554 0.007 0.000 2.829 47 T HA 0.520 4.870 4.350 0.000 0.000 0.282 47 T C -0.166 174.541 174.700 0.012 0.000 0.990 47 T CA -0.574 61.532 62.100 0.010 0.000 1.028 47 T CB 1.511 70.387 68.868 0.014 0.000 0.951 47 T HN 0.017 nan 8.240 nan 0.000 0.460 48 V N 2.667 122.588 119.914 0.012 0.000 3.007 48 V HA 0.561 4.681 4.120 0.000 0.000 0.311 48 V C -1.019 175.086 176.094 0.018 0.000 1.120 48 V CA -1.019 61.289 62.300 0.014 0.000 0.980 48 V CB 2.391 34.220 31.823 0.010 0.000 1.033 48 V HN 1.017 nan 8.190 nan 0.000 0.429 49 E N 2.938 123.151 120.200 0.022 0.000 2.187 49 E HA 0.653 5.003 4.350 0.000 0.000 0.268 49 E C -1.444 175.176 176.600 0.033 0.000 0.896 49 E CA -0.742 55.674 56.400 0.028 0.000 0.766 49 E CB 2.027 31.743 29.700 0.027 0.000 1.142 49 E HN 0.300 nan 8.360 nan 0.000 0.408 50 V N 5.327 125.268 119.914 0.045 0.000 2.439 50 V HA 0.017 4.137 4.120 0.000 0.000 0.271 50 V C 0.921 177.048 176.094 0.055 0.000 1.040 50 V CA -0.055 62.280 62.300 0.058 0.000 1.002 50 V CB 0.342 32.224 31.823 0.097 0.000 1.000 50 V HN 0.819 nan 8.190 nan 0.000 0.477 51 L N 3.977 125.228 121.223 0.045 0.000 2.554 51 L HA 0.249 4.589 4.340 0.000 0.000 0.225 51 L C 1.962 178.854 176.870 0.038 0.000 1.104 51 L CA 0.242 55.104 54.840 0.037 0.000 0.866 51 L CB -0.085 41.991 42.059 0.028 0.000 1.047 51 L HN 0.580 nan 8.230 nan 0.000 0.468 52 R N -0.433 120.096 120.500 0.048 0.000 2.622 52 R HA 0.266 4.606 4.340 0.000 0.000 0.180 52 R C 1.210 177.542 176.300 0.053 0.000 0.813 52 R CA 0.733 56.859 56.100 0.044 0.000 1.049 52 R CB -0.552 29.769 30.300 0.036 0.000 1.438 52 R HN 0.177 nan 8.270 nan 0.000 0.636 53 G N 1.400 110.252 108.800 0.086 0.000 2.335 53 G HA2 -0.128 3.832 3.960 0.000 0.000 0.285 53 G HA3 -0.128 3.832 3.960 0.000 0.000 0.285 53 G C 0.373 175.305 174.900 0.053 0.000 1.448 53 G CA 0.165 45.327 45.100 0.102 0.000 1.070 53 G HN 0.096 nan 8.290 nan 0.000 0.564 54 D N -0.761 119.645 120.400 0.009 0.000 2.347 54 D HA 0.016 4.656 4.640 0.000 0.000 0.215 54 D C 1.631 177.724 176.300 -0.344 0.000 0.976 54 D CA 0.612 54.493 54.000 -0.200 0.000 0.884 54 D CB 0.080 40.677 40.800 -0.339 0.000 0.915 54 D HN 0.247 nan 8.370 nan 0.000 0.526 55 F N 0.969 120.918 119.950 -0.001 0.000 2.693 55 F HA 0.295 4.822 4.527 0.000 0.000 0.303 55 F C 1.193 176.994 175.800 0.002 0.000 1.097 55 F CA -0.574 57.426 58.000 -0.001 0.000 1.330 55 F CB -0.132 38.867 39.000 -0.002 0.000 1.067 55 F HN -0.246 nan 8.300 nan 0.000 0.565 56 A N 0.495 123.382 122.820 0.112 0.000 2.567 56 A HA 0.371 4.691 4.320 0.000 0.000 0.240 56 A C 1.540 179.158 177.584 0.056 0.000 1.053 56 A CA 1.082 53.163 52.037 0.074 0.000 0.755 56 A CB -0.717 18.307 19.000 0.040 0.000 0.978 56 A HN 0.945 nan 8.150 nan 0.000 0.507 57 G N 1.507 110.340 108.800 0.056 0.000 2.254 57 G HA2 -0.174 3.786 3.960 0.000 0.000 0.225 57 G HA3 -0.174 3.786 3.960 0.000 0.000 0.225 57 G C 0.124 175.056 174.900 0.052 0.000 1.003 57 G CA 0.236 45.362 45.100 0.043 0.000 0.622 57 G HN 0.826 nan 8.290 nan 0.000 0.507 58 E N 1.258 121.505 120.200 0.079 0.000 2.366 58 E HA 0.422 4.772 4.350 0.000 0.000 0.266 58 E C -0.158 176.476 176.600 0.058 0.000 1.051 58 E CA 0.053 56.502 56.400 0.081 0.000 0.884 58 E CB 0.823 30.604 29.700 0.135 0.000 1.006 58 E HN 0.494 nan 8.360 nan 0.000 0.417 59 E N 0.347 120.573 120.200 0.043 0.000 2.244 59 E HA 0.652 5.002 4.350 0.000 0.000 0.266 59 E C -0.322 176.291 176.600 0.023 0.000 0.914 59 E CA -0.766 55.652 56.400 0.030 0.000 0.794 59 E CB 2.215 31.930 29.700 0.025 0.000 1.210 59 E HN 0.638 nan 8.360 nan 0.000 0.414 60 G N 1.039 109.848 108.800 0.015 0.000 2.368 60 G HA2 0.119 4.079 3.960 0.000 0.000 0.293 60 G HA3 0.119 4.079 3.960 0.000 0.000 0.293 60 G C -1.533 173.370 174.900 0.005 0.000 1.467 60 G CA -0.768 44.337 45.100 0.007 0.000 0.804 60 G HN 0.419 nan 8.290 nan 0.000 0.535 61 E N -0.092 120.111 120.200 0.004 0.000 2.283 61 E HA 0.445 4.795 4.350 0.000 0.000 0.278 61 E C -0.061 176.542 176.600 0.005 0.000 1.027 61 E CA -0.559 55.844 56.400 0.005 0.000 0.843 61 E CB 1.456 31.160 29.700 0.006 0.000 1.062 61 E HN 0.230 nan 8.360 nan 0.000 0.401 62 V N 6.784 126.701 119.914 0.005 0.000 2.421 62 V HA -0.046 4.074 4.120 0.000 0.000 0.271 62 V C 1.261 177.362 176.094 0.011 0.000 1.031 62 V CA -0.060 62.244 62.300 0.008 0.000 1.032 62 V CB 0.326 32.150 31.823 0.002 0.000 1.009 62 V HN 0.716 nan 8.190 nan 0.000 0.477 63 I N 3.238 123.825 120.570 0.028 0.000 2.876 63 I HA 0.120 4.290 4.170 0.000 0.000 0.264 63 I C 0.887 177.010 176.117 0.011 0.000 1.204 63 I CA 0.863 62.183 61.300 0.032 0.000 1.485 63 I CB -0.966 37.071 38.000 0.060 0.000 1.103 63 I HN 0.768 nan 8.210 nan 0.000 0.446 64 N N -0.728 117.961 118.700 -0.018 0.000 2.745 64 N HA 0.448 5.188 4.740 0.000 0.000 0.256 64 N C -1.675 173.746 175.510 -0.149 0.000 1.268 64 N CA -0.306 52.669 53.050 -0.125 0.000 0.887 64 N CB 2.252 40.559 38.487 -0.300 0.000 1.575 64 N HN -0.266 nan 8.380 nan 0.000 0.496 65 V N 1.796 121.629 119.914 -0.135 0.000 2.488 65 V HA 0.366 4.487 4.120 0.000 0.000 0.293 65 V C -1.255 174.773 176.094 -0.109 0.000 1.027 65 V CA -0.680 61.560 62.300 -0.099 0.000 0.862 65 V CB 1.434 33.233 31.823 -0.040 0.000 1.008 65 V HN 0.694 nan 8.190 nan 0.000 0.428 66 D N 3.888 124.215 120.400 -0.122 0.000 2.373 66 D HA 0.410 5.050 4.640 0.000 0.000 0.227 66 D C 0.828 177.082 176.300 -0.076 0.000 1.091 66 D CA -0.228 53.711 54.000 -0.103 0.000 0.840 66 D CB 1.791 42.523 40.800 -0.114 0.000 1.060 66 D HN 0.398 nan 8.370 nan 0.000 0.502 67 L N 2.651 123.825 121.223 -0.082 0.000 2.156 67 L HA -0.068 4.272 4.340 0.000 0.000 0.208 67 L C 1.788 178.606 176.870 -0.086 0.000 1.095 67 L CA 0.630 55.408 54.840 -0.102 0.000 0.770 67 L CB -0.084 41.877 42.059 -0.164 0.000 0.914 67 L HN 0.425 nan 8.230 nan 0.000 0.439 68 D N 0.805 121.163 120.400 -0.069 0.000 2.084 68 D HA -0.208 4.432 4.640 0.000 0.000 0.194 68 D C 1.960 178.235 176.300 -0.041 0.000 0.990 68 D CA 1.615 55.584 54.000 -0.052 0.000 0.826 68 D CB 0.148 40.923 40.800 -0.041 0.000 0.971 68 D HN 0.095 nan 8.370 nan 0.000 0.453 69 K N -0.663 119.715 120.400 -0.036 0.000 2.393 69 K HA 0.379 4.699 4.320 0.000 0.000 0.193 69 K C 0.459 177.045 176.600 -0.023 0.000 1.026 69 K CA 0.551 56.824 56.287 -0.023 0.000 1.064 69 K CB 0.424 32.916 32.500 -0.012 0.000 0.833 69 K HN 0.188 nan 8.250 nan 0.000 0.521 70 A N 1.021 123.820 122.820 -0.035 0.000 2.667 70 A HA -0.133 4.187 4.320 0.000 0.000 0.298 70 A C 0.119 177.693 177.584 -0.017 0.000 1.483 70 A CA 0.814 52.833 52.037 -0.031 0.000 0.738 70 A CB -2.444 16.540 19.000 -0.028 0.000 1.067 70 A HN 0.203 nan 8.150 nan 0.000 0.451 71 V N -2.639 117.263 119.914 -0.019 0.000 3.181 71 V HA 0.955 5.075 4.120 0.000 0.000 0.308 71 V C -0.062 176.025 176.094 -0.012 0.000 1.214 71 V CA -0.625 61.675 62.300 0.000 0.000 1.053 71 V CB 2.229 34.067 31.823 0.025 0.000 1.069 71 V HN 1.442 nan 8.190 nan 0.000 0.441 72 I N -1.151 119.433 120.570 0.024 0.000 2.828 72 I HA 0.742 4.912 4.170 0.000 0.000 0.302 72 I C -1.250 174.964 176.117 0.162 0.000 1.101 72 I CA -0.700 60.613 61.300 0.021 0.000 1.031 72 I CB 2.537 40.540 38.000 0.006 0.000 1.231 72 I HN 0.691 nan 8.210 nan 0.000 0.427 73 H N 3.884 122.926 119.070 -0.048 0.000 2.519 73 H HA 0.628 5.184 4.556 0.000 0.000 0.316 73 H C -0.591 174.698 175.328 -0.065 0.000 1.065 73 H CA -0.797 55.212 56.048 -0.065 0.000 1.264 73 H CB 1.842 31.573 29.762 -0.052 0.000 1.413 73 H HN 0.403 nan 8.280 nan 0.000 0.465 74 V N 2.930 122.851 119.914 0.011 0.000 2.547 74 V HA 0.115 4.235 4.120 0.000 0.000 0.299 74 V C 0.604 176.667 176.094 -0.052 0.000 1.040 74 V CA -1.035 61.252 62.300 -0.023 0.000 0.913 74 V CB 1.994 33.788 31.823 -0.047 0.000 0.992 74 V HN 0.750 nan 8.190 nan 0.000 0.449 75 E N 2.896 123.080 120.200 -0.027 0.000 2.465 75 E HA 0.012 4.362 4.350 0.000 0.000 0.260 75 E C 0.143 176.718 176.600 -0.042 0.000 0.980 75 E CA 0.473 56.856 56.400 -0.028 0.000 0.927 75 E CB 0.229 29.925 29.700 -0.008 0.000 0.934 75 E HN 0.753 nan 8.360 nan 0.000 0.459 76 D N 1.378 121.751 120.400 -0.045 0.000 2.653 76 D HA -0.179 4.461 4.640 0.000 0.000 0.184 76 D C -0.374 175.884 176.300 -0.070 0.000 0.993 76 D CA 1.056 55.039 54.000 -0.028 0.000 1.027 76 D CB -1.060 39.747 40.800 0.011 0.000 1.089 76 D HN 0.261 nan 8.370 nan 0.000 0.447 77 V N 2.198 121.989 119.914 -0.205 0.000 2.229 77 V HA 0.341 4.461 4.120 0.000 0.000 0.245 77 V C 1.016 176.793 176.094 -0.528 0.000 1.243 77 V CA 0.943 62.899 62.300 -0.573 0.000 1.176 77 V CB 0.154 31.606 31.823 -0.618 0.000 1.323 77 V HN 0.358 nan 8.190 nan 0.000 0.499 78 T N 2.147 116.531 114.554 -0.284 0.000 2.888 78 T HA 0.837 5.187 4.350 0.000 0.000 0.288 78 T C -0.823 173.914 174.700 0.062 0.000 1.063 78 T CA -0.906 61.119 62.100 -0.126 0.000 1.010 78 T CB 2.151 70.984 68.868 -0.058 0.000 1.214 78 T HN 0.163 nan 8.240 nan 0.000 0.533 79 L N 0.513 121.754 121.223 0.029 0.000 2.401 79 L HA 0.551 4.891 4.340 0.000 0.000 0.266 79 L C -0.259 176.630 176.870 0.031 0.000 0.991 79 L CA -0.899 53.984 54.840 0.070 0.000 0.818 79 L CB 2.313 44.404 42.059 0.053 0.000 1.321 79 L HN 0.836 nan 8.230 nan 0.000 0.413 80 E N 3.871 124.092 120.200 0.036 0.000 2.130 80 E HA 0.237 4.587 4.350 0.000 0.000 0.284 80 E C -0.636 175.972 176.600 0.013 0.000 1.018 80 E CA -0.547 55.865 56.400 0.020 0.000 0.817 80 E CB 0.948 30.660 29.700 0.020 0.000 1.078 80 E HN 0.403 nan 8.360 nan 0.000 0.396 81 K N 1.941 122.345 120.400 0.006 0.000 2.202 81 K HA 0.064 4.384 4.320 0.000 0.000 0.238 81 K C 1.232 177.835 176.600 0.005 0.000 1.070 81 K CA 0.099 56.388 56.287 0.004 0.000 0.859 81 K CB 0.349 32.849 32.500 0.001 0.000 1.140 81 K HN 0.499 nan 8.250 nan 0.000 0.515 82 T N 0.962 115.519 114.554 0.004 0.000 2.857 82 T HA -0.133 4.217 4.350 0.000 0.000 0.266 82 T C 1.263 175.965 174.700 0.003 0.000 1.048 82 T CA 1.649 63.752 62.100 0.004 0.000 1.139 82 T CB -0.335 68.535 68.868 0.003 0.000 0.874 82 T HN 0.692 nan 8.240 nan 0.000 0.455 83 D N 1.046 121.448 120.400 0.003 0.000 2.350 83 D HA 0.114 4.754 4.640 0.000 0.000 0.216 83 D C 1.657 177.959 176.300 0.003 0.000 0.968 83 D CA 0.994 54.995 54.000 0.002 0.000 0.894 83 D CB -0.672 40.129 40.800 0.002 0.000 0.909 83 D HN 0.542 nan 8.370 nan 0.000 0.520 84 G N 0.256 109.058 108.800 0.003 0.000 2.238 84 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 84 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 84 G C 0.029 174.931 174.900 0.003 0.000 0.996 84 G CA 0.081 45.183 45.100 0.004 0.000 0.632 84 G HN 0.596 nan 8.290 nan 0.000 0.503 85 E N 1.677 121.878 120.200 0.002 0.000 2.351 85 E HA 0.280 4.630 4.350 0.000 0.000 0.266 85 E C 0.007 176.606 176.600 -0.003 0.000 1.031 85 E CA -0.102 56.298 56.400 -0.001 0.000 0.911 85 E CB 0.160 29.859 29.700 -0.002 0.000 0.986 85 E HN 0.501 nan 8.360 nan 0.000 0.446 86 E N 3.073 123.270 120.200 -0.004 0.000 2.316 86 E HA 0.175 4.525 4.350 0.000 0.000 0.275 86 E C -0.324 176.259 176.600 -0.027 0.000 1.029 86 E CA -0.382 56.013 56.400 -0.009 0.000 0.871 86 E CB 1.429 31.126 29.700 -0.004 0.000 1.022 86 E HN 0.409 nan 8.360 nan 0.000 0.418 87 V N 0.551 120.439 119.914 -0.042 0.000 2.914 87 V HA 0.587 4.707 4.120 0.000 0.000 0.314 87 V C -2.573 173.437 176.094 -0.140 0.000 1.084 87 V CA -2.853 59.401 62.300 -0.077 0.000 0.963 87 V CB 1.724 33.512 31.823 -0.059 0.000 1.025 87 V HN 0.494 nan 8.190 nan 0.000 0.432 88 P HA 0.241 nan 4.420 nan 0.000 0.271 88 P C -0.996 176.087 177.300 -0.361 0.000 1.216 88 P CA -0.138 62.717 63.100 -0.409 0.000 0.776 88 P CB 0.908 32.107 31.700 -0.836 0.000 0.881 89 R N 4.692 124.997 120.500 -0.325 0.000 2.247 89 R HA 0.440 4.780 4.340 0.000 0.000 0.329 89 R C -2.533 173.644 176.300 -0.205 0.000 1.014 89 R CA -2.490 53.478 56.100 -0.219 0.000 0.907 89 R CB -0.585 29.585 30.300 -0.217 0.000 1.146 89 R HN 0.270 nan 8.270 nan 0.000 0.499 90 P HA -0.002 nan 4.420 nan 0.000 0.266 90 P C -0.905 176.394 177.300 -0.002 0.000 1.193 90 P CA 0.210 63.322 63.100 0.021 0.000 0.770 90 P CB 0.537 32.283 31.700 0.076 0.000 0.836 91 L N 1.539 122.772 121.223 0.017 0.000 2.370 91 L HA 0.420 4.760 4.340 0.000 0.000 0.266 91 L C 0.192 177.073 176.870 0.019 0.000 1.002 91 L CA -0.910 53.935 54.840 0.008 0.000 0.818 91 L CB 2.034 44.087 42.059 -0.012 0.000 1.325 91 L HN 0.300 nan 8.230 nan 0.000 0.418 92 D N 0.790 121.202 120.400 0.020 0.000 2.308 92 D HA 0.040 4.680 4.640 0.000 0.000 0.251 92 D C 1.104 177.413 176.300 0.015 0.000 1.127 92 D CA -0.069 53.941 54.000 0.016 0.000 0.876 92 D CB 1.976 42.786 40.800 0.017 0.000 1.176 92 D HN 0.744 nan 8.370 nan 0.000 0.446 93 T N -0.118 114.443 114.554 0.011 0.000 2.977 93 T HA -0.187 4.163 4.350 0.000 0.000 0.271 93 T C 1.728 176.435 174.700 0.012 0.000 1.105 93 T CA 1.332 63.438 62.100 0.011 0.000 1.116 93 T CB -0.184 68.689 68.868 0.008 0.000 0.878 93 T HN 0.313 nan 8.240 nan 0.000 0.509 94 S N 1.410 117.118 115.700 0.013 0.000 2.515 94 S HA 0.049 4.519 4.470 0.000 0.000 0.231 94 S C 1.448 176.058 174.600 0.017 0.000 0.987 94 S CA 0.105 58.313 58.200 0.013 0.000 0.936 94 S CB -0.408 62.799 63.200 0.011 0.000 0.766 94 S HN 0.452 nan 8.310 nan 0.000 0.528 95 N N 0.755 119.467 118.700 0.021 0.000 2.251 95 N HA 0.379 5.119 4.740 0.000 0.000 0.217 95 N C -0.782 174.745 175.510 0.029 0.000 1.124 95 N CA 0.067 53.133 53.050 0.027 0.000 0.843 95 N CB 1.166 39.673 38.487 0.034 0.000 1.024 95 N HN 0.253 nan 8.380 nan 0.000 0.501 96 V N 0.152 120.080 119.914 0.023 0.000 3.078 96 V HA 0.475 4.595 4.120 0.000 0.000 0.311 96 V C -0.735 175.371 176.094 0.020 0.000 1.138 96 V CA -0.945 61.368 62.300 0.022 0.000 1.007 96 V CB 3.532 35.365 31.823 0.018 0.000 1.045 96 V HN 0.010 nan 8.190 nan 0.000 0.432 97 R N 2.447 122.959 120.500 0.020 0.000 2.575 97 R HA 0.682 5.022 4.340 0.000 0.000 0.293 97 R C -1.837 174.475 176.300 0.019 0.000 0.983 97 R CA -0.449 55.663 56.100 0.020 0.000 0.887 97 R CB 2.084 32.397 30.300 0.022 0.000 1.184 97 R HN 0.502 nan 8.270 nan 0.000 0.445 98 V N 4.326 124.251 119.914 0.019 0.000 2.470 98 V HA 0.086 4.206 4.120 0.000 0.000 0.276 98 V C 1.295 177.405 176.094 0.026 0.000 1.040 98 V CA 0.315 62.626 62.300 0.019 0.000 1.008 98 V CB 1.203 33.034 31.823 0.013 0.000 0.990 98 V HN 1.048 nan 8.190 nan 0.000 0.477 99 T N 0.364 114.933 114.554 0.026 0.000 3.018 99 T HA 0.179 4.529 4.350 0.000 0.000 0.246 99 T C 0.246 174.967 174.700 0.036 0.000 1.026 99 T CA 0.141 62.259 62.100 0.030 0.000 1.081 99 T CB 0.305 69.187 68.868 0.025 0.000 0.970 99 T HN 0.581 nan 8.240 nan 0.000 0.475 100 D N -0.290 120.128 120.400 0.031 0.000 2.934 100 D HA 0.584 5.224 4.640 0.000 0.000 0.230 100 D C -1.169 175.145 176.300 0.024 0.000 1.204 100 D CA -0.670 53.350 54.000 0.034 0.000 0.873 100 D CB 1.733 42.550 40.800 0.027 0.000 1.645 100 D HN 0.140 nan 8.370 nan 0.000 0.502 101 L N 1.642 122.881 121.223 0.027 0.000 2.358 101 L HA 0.499 4.839 4.340 0.000 0.000 0.268 101 L C -0.175 176.692 176.870 -0.005 0.000 1.032 101 L CA -0.857 53.980 54.840 -0.004 0.000 0.805 101 L CB 1.371 43.407 42.059 -0.039 0.000 1.253 101 L HN 0.418 nan 8.230 nan 0.000 0.452 102 D N 1.864 122.251 120.400 -0.022 0.000 2.460 102 D HA 0.259 4.899 4.640 0.000 0.000 0.232 102 D C -0.096 176.187 176.300 -0.029 0.000 1.079 102 D CA -0.253 53.737 54.000 -0.017 0.000 0.864 102 D CB 1.251 42.042 40.800 -0.016 0.000 1.048 102 D HN 0.401 nan 8.370 nan 0.000 0.523 103 L N 3.198 124.409 121.223 -0.020 0.000 2.791 103 L HA 0.210 4.550 4.340 0.000 0.000 0.239 103 L C 1.717 178.577 176.870 -0.016 0.000 1.203 103 L CA -0.132 54.692 54.840 -0.026 0.000 1.002 103 L CB 0.151 42.203 42.059 -0.011 0.000 1.295 103 L HN 0.297 nan 8.230 nan 0.000 0.504 104 E N 0.230 120.422 120.200 -0.013 0.000 2.265 104 E HA -0.176 4.174 4.350 0.000 0.000 0.196 104 E C 0.467 177.059 176.600 -0.013 0.000 0.996 104 E CA 0.657 57.052 56.400 -0.009 0.000 0.832 104 E CB 0.143 29.839 29.700 -0.008 0.000 0.756 104 E HN 0.316 nan 8.360 nan 0.000 0.491 105 D N 0.402 120.789 120.400 -0.022 0.000 2.316 105 D HA 0.007 4.647 4.640 0.000 0.000 0.245 105 D C 0.416 176.701 176.300 -0.025 0.000 1.171 105 D CA 0.095 54.080 54.000 -0.024 0.000 0.856 105 D CB 0.932 41.712 40.800 -0.033 0.000 1.090 105 D HN -0.032 nan 8.370 nan 0.000 0.476 106 E N 2.615 122.804 120.200 -0.018 0.000 2.085 106 E HA -0.213 4.137 4.350 0.000 0.000 0.194 106 E C 1.441 178.029 176.600 -0.020 0.000 0.994 106 E CA 1.180 57.572 56.400 -0.014 0.000 0.801 106 E CB 0.232 29.926 29.700 -0.009 0.000 0.743 106 E HN 0.513 nan 8.360 nan 0.000 0.453 107 K N 0.515 120.899 120.400 -0.026 0.000 2.057 107 K HA -0.125 4.195 4.320 0.000 0.000 0.206 107 K C 2.298 178.871 176.600 -0.045 0.000 1.050 107 K CA 0.852 57.120 56.287 -0.032 0.000 0.935 107 K CB -0.122 32.358 32.500 -0.033 0.000 0.715 107 K HN -0.002 nan 8.250 nan 0.000 0.439 108 R N 1.603 122.069 120.500 -0.056 0.000 2.066 108 R HA -0.165 4.175 4.340 0.000 0.000 0.232 108 R C 2.184 178.429 176.300 -0.093 0.000 1.131 108 R CA 1.626 57.679 56.100 -0.080 0.000 0.955 108 R CB -0.037 30.212 30.300 -0.084 0.000 0.851 108 R HN 0.225 nan 8.270 nan 0.000 0.432 109 E N -0.226 119.930 120.200 -0.073 0.000 2.118 109 E HA -0.203 4.147 4.350 0.000 0.000 0.195 109 E C 1.723 178.303 176.600 -0.034 0.000 0.992 109 E CA 1.210 57.571 56.400 -0.065 0.000 0.804 109 E CB -0.067 29.622 29.700 -0.019 0.000 0.741 109 E HN 0.472 nan 8.360 nan 0.000 0.458 110 A N 1.166 123.972 122.820 -0.024 0.000 1.877 110 A HA -0.176 4.144 4.320 0.000 0.000 0.216 110 A C 2.174 179.750 177.584 -0.013 0.000 1.186 110 A CA 1.489 53.521 52.037 -0.008 0.000 0.620 110 A CB -0.463 18.531 19.000 -0.010 0.000 0.822 110 A HN 0.164 nan 8.150 nan 0.000 0.443 111 R N -0.777 119.702 120.500 -0.035 0.000 2.096 111 R HA -0.030 4.310 4.340 0.000 0.000 0.235 111 R C 2.082 178.357 176.300 -0.042 0.000 1.127 111 R CA 1.345 57.422 56.100 -0.038 0.000 0.968 111 R CB -0.454 29.813 30.300 -0.055 0.000 0.861 111 R HN 0.524 nan 8.270 nan 0.000 0.440 112 L N 0.240 121.409 121.223 -0.090 0.000 2.083 112 L HA -0.185 4.155 4.340 0.000 0.000 0.209 112 L C 1.986 178.892 176.870 0.061 0.000 1.083 112 L CA 1.478 56.232 54.840 -0.144 0.000 0.752 112 L CB -0.191 41.581 42.059 -0.479 0.000 0.899 112 L HN 0.246 nan 8.230 nan 0.000 0.433 113 E N -0.575 119.687 120.200 0.103 0.000 2.170 113 E HA -0.042 4.308 4.350 0.000 0.000 0.191 113 E C 0.971 177.625 176.600 0.090 0.000 0.981 113 E CA 0.355 56.856 56.400 0.169 0.000 0.830 113 E CB 0.211 30.002 29.700 0.150 0.000 0.775 113 E HN 0.405 nan 8.360 nan 0.000 0.470 114 S N 1.179 116.909 115.700 0.051 0.000 2.560 114 S HA -0.046 4.424 4.470 0.000 0.000 0.284 114 S C 0.931 175.552 174.600 0.035 0.000 1.327 114 S CA -0.054 58.165 58.200 0.032 0.000 1.055 114 S CB 1.277 64.486 63.200 0.016 0.000 0.868 114 S HN 0.281 nan 8.310 nan 0.000 0.506 115 E N 1.164 121.380 120.200 0.028 0.000 2.140 115 E HA -0.053 4.297 4.350 0.000 0.000 0.191 115 E C 0.706 177.317 176.600 0.018 0.000 0.973 115 E CA 0.678 57.093 56.400 0.025 0.000 0.829 115 E CB -0.283 29.429 29.700 0.020 0.000 0.781 115 E HN 0.622 nan 8.360 nan 0.000 0.466 116 D N 0.425 120.834 120.400 0.014 0.000 2.312 116 D HA 0.027 4.667 4.640 0.000 0.000 0.211 116 D C -0.298 176.007 176.300 0.008 0.000 0.964 116 D CA 0.858 54.864 54.000 0.010 0.000 0.877 116 D CB 0.029 40.834 40.800 0.008 0.000 0.924 116 D HN 0.267 nan 8.370 nan 0.000 0.515 117 D N -1.552 118.853 120.400 0.008 0.000 2.566 117 D HA 0.398 5.038 4.640 0.000 0.000 0.254 117 D C -0.830 175.471 176.300 0.001 0.000 1.090 117 D CA -0.668 53.334 54.000 0.003 0.000 1.034 117 D CB 1.782 42.581 40.800 -0.003 0.000 1.434 117 D HN -0.114 nan 8.370 nan 0.000 0.509 118 S N -0.181 115.515 115.700 -0.006 0.000 2.667 118 S HA 0.957 5.427 4.470 0.000 0.000 0.292 118 S C -0.944 173.637 174.600 -0.031 0.000 1.126 118 S CA -0.716 57.477 58.200 -0.012 0.000 0.881 118 S CB 1.814 65.011 63.200 -0.005 0.000 1.132 118 S HN 0.626 nan 8.310 nan 0.000 0.492 119 A N 0.000 122.793 122.820 -0.045 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 119 A CB 0.000 18.942 19.000 -0.097 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486