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 1yjw_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 -0.001 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 -0.082 120.318 120.400 -0.001 0.000 2.355 2 K HA 0.320 4.640 4.320 0.000 0.000 0.198 2 K C -0.049 176.550 176.600 -0.001 0.000 1.039 2 K CA -0.300 55.987 56.287 -0.001 0.000 1.075 2 K CB -0.036 32.464 32.500 -0.000 0.000 0.870 2 K HN 0.559 nan 8.250 nan 0.000 0.540 3 Q N 1.882 121.681 119.800 -0.001 0.000 2.295 3 Q HA 0.133 4.473 4.340 0.000 0.000 0.259 3 Q C -2.152 173.847 176.000 -0.002 0.000 0.976 3 Q CA -2.110 53.692 55.803 -0.001 0.000 0.923 3 Q CB 1.180 29.917 28.738 -0.001 0.000 1.185 3 Q HN -0.065 nan 8.270 nan 0.000 0.410 4 P HA -0.252 nan 4.420 nan 0.000 0.214 4 P C 0.486 177.785 177.300 -0.003 0.000 1.169 4 P CA 1.351 64.450 63.100 -0.002 0.000 0.908 4 P CB 0.267 31.966 31.700 -0.002 0.000 0.791 5 D N -0.803 119.595 120.400 -0.002 0.000 2.157 5 D HA -0.210 4.430 4.640 0.000 0.000 0.191 5 D C 1.848 178.146 176.300 -0.003 0.000 1.004 5 D CA 1.432 55.431 54.000 -0.002 0.000 0.854 5 D CB -0.366 40.433 40.800 -0.002 0.000 0.936 5 D HN 0.223 nan 8.370 nan 0.000 0.446 6 K N -0.260 120.139 120.400 -0.003 0.000 2.062 6 K HA -0.071 4.249 4.320 0.000 0.000 0.205 6 K C 2.225 178.822 176.600 -0.004 0.000 1.051 6 K CA 0.619 56.904 56.287 -0.003 0.000 0.941 6 K CB -0.007 32.492 32.500 -0.002 0.000 0.719 6 K HN 0.134 nan 8.250 nan 0.000 0.440 7 Q N 0.951 120.749 119.800 -0.004 0.000 2.045 7 Q HA -0.173 4.167 4.340 0.000 0.000 0.206 7 Q C 2.114 178.110 176.000 -0.007 0.000 0.991 7 Q CA 1.644 57.444 55.803 -0.006 0.000 0.851 7 Q CB -0.273 28.462 28.738 -0.005 0.000 0.911 7 Q HN 0.315 nan 8.270 nan 0.000 0.418 8 R N 0.568 121.065 120.500 -0.006 0.000 2.091 8 R HA -0.139 4.201 4.340 0.000 0.000 0.238 8 R C 2.380 178.675 176.300 -0.008 0.000 1.136 8 R CA 1.430 57.525 56.100 -0.007 0.000 0.959 8 R CB -0.302 29.994 30.300 -0.006 0.000 0.856 8 R HN 0.201 nan 8.270 nan 0.000 0.437 9 K N 1.164 121.560 120.400 -0.007 0.000 2.032 9 K HA -0.155 4.165 4.320 0.000 0.000 0.209 9 K C 2.193 178.787 176.600 -0.009 0.000 1.048 9 K CA 2.021 58.304 56.287 -0.007 0.000 0.927 9 K CB -0.058 32.439 32.500 -0.005 0.000 0.712 9 K HN 0.199 nan 8.250 nan 0.000 0.441 10 S N 0.086 115.780 115.700 -0.010 0.000 2.423 10 S HA -0.149 4.321 4.470 0.000 0.000 0.231 10 S C 1.890 176.479 174.600 -0.019 0.000 1.014 10 S CA 0.871 59.064 58.200 -0.013 0.000 0.965 10 S CB -0.188 63.005 63.200 -0.011 0.000 0.785 10 S HN 0.422 nan 8.310 nan 0.000 0.495 11 Q N 0.571 120.361 119.800 -0.018 0.000 2.187 11 Q HA 0.153 4.493 4.340 0.000 0.000 0.199 11 Q C 2.281 178.267 176.000 -0.024 0.000 0.957 11 Q CA 0.758 56.547 55.803 -0.022 0.000 0.857 11 Q CB -0.048 28.679 28.738 -0.018 0.000 0.929 11 Q HN 0.565 nan 8.270 nan 0.000 0.453 12 R N -0.017 120.472 120.500 -0.018 0.000 2.276 12 R HA 0.103 4.443 4.340 0.000 0.000 0.196 12 R C 1.098 177.388 176.300 -0.017 0.000 0.961 12 R CA 0.360 56.449 56.100 -0.017 0.000 1.024 12 R CB 0.371 30.663 30.300 -0.012 0.000 0.940 12 R HN 0.041 nan 8.270 nan 0.000 0.480 13 R N 0.156 120.646 120.500 -0.017 0.000 2.546 13 R HA 0.290 4.630 4.340 0.000 0.000 0.320 13 R C -0.305 175.985 176.300 -0.017 0.000 1.021 13 R CA -0.228 55.864 56.100 -0.014 0.000 1.088 13 R CB 1.343 31.639 30.300 -0.008 0.000 1.278 13 R HN -0.033 nan 8.270 nan 0.000 0.557 14 A N 2.744 125.546 122.820 -0.030 0.000 2.450 14 A HA 0.337 4.657 4.320 0.000 0.000 0.255 14 A C -2.185 175.372 177.584 -0.045 0.000 1.096 14 A CA -1.210 50.799 52.037 -0.046 0.000 0.778 14 A CB 0.074 19.030 19.000 -0.072 0.000 1.031 14 A HN -0.054 nan 8.150 nan 0.000 0.494 15 P HA 0.071 nan 4.420 nan 0.000 0.269 15 P C 1.214 178.513 177.300 -0.001 0.000 1.215 15 P CA -0.357 62.767 63.100 0.039 0.000 0.780 15 P CB 0.454 32.254 31.700 0.167 0.000 0.898 16 L N 1.742 122.978 121.223 0.022 0.000 1.997 16 L HA -0.326 4.014 4.340 0.000 0.000 0.227 16 L C 2.573 179.359 176.870 -0.140 0.000 1.087 16 L CA 2.161 56.968 54.840 -0.055 0.000 0.797 16 L CB -1.145 40.903 42.059 -0.017 0.000 0.902 16 L HN 0.705 nan 8.230 nan 0.000 0.441 17 H N -0.376 118.629 119.070 -0.108 0.000 2.492 17 H HA -0.173 4.383 4.556 0.000 0.000 0.296 17 H C 1.622 176.958 175.328 0.015 0.000 1.095 17 H CA 1.751 57.788 56.048 -0.018 0.000 1.281 17 H CB -0.422 29.387 29.762 0.078 0.000 1.374 17 H HN 0.562 nan 8.280 nan 0.000 0.545 18 E N 0.395 120.222 120.200 -0.622 0.000 2.318 18 E HA 0.028 4.378 4.350 0.000 0.000 0.193 18 E C 2.193 178.658 176.600 -0.225 0.000 0.998 18 E CA -0.312 55.813 56.400 -0.457 0.000 0.859 18 E CB 0.283 29.724 29.700 -0.432 0.000 0.812 18 E HN 0.365 nan 8.360 nan 0.000 0.492 19 R N 0.465 120.817 120.500 -0.245 0.000 2.193 19 R HA -0.117 4.223 4.340 0.000 0.000 0.229 19 R C 1.780 177.992 176.300 -0.147 0.000 1.110 19 R CA 0.784 56.771 56.100 -0.189 0.000 0.988 19 R CB -0.427 29.748 30.300 -0.209 0.000 0.871 19 R HN 0.379 nan 8.270 nan 0.000 0.458 20 H N 1.731 120.771 119.070 -0.050 0.000 2.353 20 H HA -0.146 4.410 4.556 0.000 0.000 0.298 20 H C 1.886 177.194 175.328 -0.034 0.000 1.103 20 H CA 1.728 57.757 56.048 -0.033 0.000 1.293 20 H CB -0.017 29.730 29.762 -0.025 0.000 1.372 20 H HN 0.319 nan 8.280 nan 0.000 0.501 21 K N 0.892 121.337 120.400 0.074 0.000 2.280 21 K HA -0.126 4.194 4.320 0.000 0.000 0.202 21 K C 1.758 178.365 176.600 0.011 0.000 1.047 21 K CA 1.074 57.379 56.287 0.029 0.000 0.942 21 K CB -0.144 32.358 32.500 0.003 0.000 0.739 21 K HN 0.380 nan 8.250 nan 0.000 0.457 22 Q N 1.022 120.821 119.800 -0.002 0.000 2.482 22 Q HA -0.013 4.327 4.340 0.000 0.000 0.209 22 Q C 0.899 176.899 176.000 -0.000 0.000 0.961 22 Q CA 0.718 56.516 55.803 -0.009 0.000 0.945 22 Q CB 0.392 29.115 28.738 -0.025 0.000 1.012 22 Q HN 0.320 nan 8.270 nan 0.000 0.515 23 V N -2.810 117.114 119.914 0.016 0.000 3.070 23 V HA 0.320 4.440 4.120 0.000 0.000 0.345 23 V C 0.076 176.182 176.094 0.020 0.000 1.403 23 V CA -0.562 61.751 62.300 0.020 0.000 1.155 23 V CB -0.073 31.771 31.823 0.035 0.000 1.140 23 V HN 0.055 nan 8.190 nan 0.000 0.505 24 R N 1.442 121.950 120.500 0.014 0.000 2.459 24 R HA 0.840 5.180 4.340 0.000 0.000 0.281 24 R C -0.039 176.261 176.300 -0.000 0.000 1.050 24 R CA 0.524 56.627 56.100 0.005 0.000 1.055 24 R CB 1.707 32.009 30.300 0.003 0.000 1.045 24 R HN 0.564 nan 8.270 nan 0.000 0.495 25 A N 1.176 123.993 122.820 -0.005 0.000 2.469 25 A HA 0.442 4.762 4.320 0.000 0.000 0.299 25 A C -0.464 177.116 177.584 -0.006 0.000 1.098 25 A CA -0.614 51.420 52.037 -0.005 0.000 0.737 25 A CB 1.878 20.875 19.000 -0.005 0.000 1.312 25 A HN 0.557 nan 8.150 nan 0.000 0.414 26 T N 0.744 115.297 114.554 -0.002 0.000 2.898 26 T HA 0.470 4.820 4.350 0.000 0.000 0.301 26 T C -0.036 174.665 174.700 0.001 0.000 1.049 26 T CA 0.212 62.312 62.100 0.001 0.000 1.095 26 T CB -0.355 68.516 68.868 0.005 0.000 0.976 26 T HN 0.387 nan 8.240 nan 0.000 0.539 27 L N 3.058 124.283 121.223 0.005 0.000 2.360 27 L HA 0.432 4.772 4.340 0.000 0.000 0.271 27 L C 1.042 177.924 176.870 0.019 0.000 1.057 27 L CA -0.881 53.964 54.840 0.009 0.000 0.803 27 L CB 1.584 43.651 42.059 0.014 0.000 1.207 27 L HN 0.764 nan 8.230 nan 0.000 0.445 28 S N 1.050 116.764 115.700 0.023 0.000 2.580 28 S HA 0.165 4.635 4.470 0.000 0.000 0.266 28 S C 1.174 175.794 174.600 0.033 0.000 1.354 28 S CA -0.070 58.145 58.200 0.026 0.000 1.008 28 S CB 1.170 64.386 63.200 0.028 0.000 0.898 28 S HN 0.722 nan 8.310 nan 0.000 0.555 29 A N 1.255 124.092 122.820 0.028 0.000 1.892 29 A HA -0.158 4.162 4.320 0.000 0.000 0.218 29 A C 1.906 179.511 177.584 0.035 0.000 1.188 29 A CA 1.884 53.938 52.037 0.027 0.000 0.631 29 A CB -1.197 17.815 19.000 0.020 0.000 0.822 29 A HN 0.929 nan 8.150 nan 0.000 0.447 30 D N 0.096 120.519 120.400 0.038 0.000 2.087 30 D HA -0.153 4.487 4.640 0.000 0.000 0.192 30 D C 2.010 178.356 176.300 0.076 0.000 0.993 30 D CA 1.489 55.515 54.000 0.044 0.000 0.828 30 D CB -0.482 40.343 40.800 0.041 0.000 0.968 30 D HN 0.447 nan 8.370 nan 0.000 0.448 31 L N 0.639 121.926 121.223 0.106 0.000 2.079 31 L HA -0.184 4.156 4.340 0.000 0.000 0.210 31 L C 2.725 179.723 176.870 0.213 0.000 1.081 31 L CA 1.107 56.066 54.840 0.197 0.000 0.752 31 L CB -0.273 41.860 42.059 0.124 0.000 0.896 31 L HN -0.015 nan 8.230 nan 0.000 0.433 32 R N -0.253 120.315 120.500 0.113 0.000 2.066 32 R HA -0.202 4.138 4.340 0.000 0.000 0.232 32 R C 2.259 178.609 176.300 0.083 0.000 1.131 32 R CA 1.503 57.658 56.100 0.092 0.000 0.955 32 R CB -0.252 30.079 30.300 0.052 0.000 0.851 32 R HN 0.203 nan 8.270 nan 0.000 0.432 33 E N 1.087 121.320 120.200 0.055 0.000 2.110 33 E HA -0.205 4.145 4.350 0.000 0.000 0.193 33 E C 1.680 178.276 176.600 -0.007 0.000 0.988 33 E CA 1.461 57.874 56.400 0.022 0.000 0.804 33 E CB 0.042 29.749 29.700 0.011 0.000 0.745 33 E HN 0.295 nan 8.360 nan 0.000 0.458 34 E N -1.697 118.498 120.200 -0.008 0.000 2.112 34 E HA -0.119 4.231 4.350 0.000 0.000 0.190 34 E C 0.817 177.212 176.600 -0.342 0.000 0.979 34 E CA 0.783 57.071 56.400 -0.186 0.000 0.814 34 E CB 0.071 29.628 29.700 -0.239 0.000 0.762 34 E HN 0.414 nan 8.360 nan 0.000 0.460 35 Y N -1.380 118.920 120.300 -0.001 0.000 2.445 35 Y HA 0.315 4.865 4.550 0.000 0.000 0.247 35 Y C 1.081 176.980 175.900 -0.002 0.000 1.129 35 Y CA 0.268 58.367 58.100 -0.002 0.000 1.251 35 Y CB 1.489 39.947 38.460 -0.003 0.000 1.176 35 Y HN 0.095 nan 8.280 nan 0.000 0.522 36 G N 1.229 110.102 108.800 0.121 0.000 2.225 36 G HA2 -0.238 3.722 3.960 0.000 0.000 0.264 36 G HA3 -0.238 3.722 3.960 0.000 0.000 0.264 36 G C -0.281 174.661 174.900 0.070 0.000 1.060 36 G CA 0.037 45.180 45.100 0.072 0.000 0.833 36 G HN 0.388 nan 8.290 nan 0.000 0.498 37 Q N -2.028 117.820 119.800 0.079 0.000 2.456 37 Q HA 0.574 4.914 4.340 0.000 0.000 0.283 37 Q C 0.923 176.947 176.000 0.039 0.000 1.084 37 Q CA -0.989 54.843 55.803 0.049 0.000 0.801 37 Q CB 1.617 30.378 28.738 0.038 0.000 1.434 37 Q HN 0.195 nan 8.270 nan 0.000 0.419 38 R N 0.715 121.229 120.500 0.023 0.000 2.189 38 R HA 0.082 4.422 4.340 0.000 0.000 0.203 38 R C 0.175 176.481 176.300 0.011 0.000 1.012 38 R CA 0.965 57.076 56.100 0.018 0.000 1.015 38 R CB 0.470 30.778 30.300 0.014 0.000 0.938 38 R HN 0.733 nan 8.270 nan 0.000 0.472 39 N N -1.517 117.185 118.700 0.003 0.000 3.316 39 N HA 0.372 5.112 4.740 0.000 0.000 0.300 39 N C -1.647 173.848 175.510 -0.024 0.000 1.567 39 N CA -0.855 52.190 53.050 -0.008 0.000 0.821 39 N CB 2.056 40.540 38.487 -0.005 0.000 1.748 39 N HN -0.095 nan 8.380 nan 0.000 0.603 40 V N -0.615 119.281 119.914 -0.031 0.000 3.278 40 V HA 0.356 4.476 4.120 0.000 0.000 0.288 40 V C -1.344 174.729 176.094 -0.036 0.000 1.514 40 V CA -0.895 61.376 62.300 -0.048 0.000 1.051 40 V CB 2.360 34.133 31.823 -0.084 0.000 1.163 40 V HN 0.813 nan 8.190 nan 0.000 0.458 41 R N 3.082 123.558 120.500 -0.040 0.000 2.291 41 R HA 0.480 4.820 4.340 0.000 0.000 0.333 41 R C -0.752 175.535 176.300 -0.022 0.000 1.082 41 R CA -0.265 55.823 56.100 -0.019 0.000 0.948 41 R CB 0.532 30.817 30.300 -0.024 0.000 1.009 41 R HN 0.673 nan 8.270 nan 0.000 0.460 42 V N 5.210 125.119 119.914 -0.010 0.000 2.681 42 V HA -0.113 4.007 4.120 0.000 0.000 0.306 42 V C 0.608 176.699 176.094 -0.005 0.000 1.077 42 V CA 0.624 62.918 62.300 -0.010 0.000 1.224 42 V CB 0.047 31.869 31.823 -0.001 0.000 0.879 42 V HN 0.810 nan 8.190 nan 0.000 0.494 43 N N 2.735 121.426 118.700 -0.015 0.000 2.319 43 N HA 0.455 5.195 4.740 0.000 0.000 0.305 43 N C 0.748 176.254 175.510 -0.008 0.000 1.103 43 N CA -0.148 52.895 53.050 -0.012 0.000 0.815 43 N CB 2.107 40.578 38.487 -0.027 0.000 1.288 43 N HN 0.715 nan 8.380 nan 0.000 0.493 44 A N 0.890 123.707 122.820 -0.005 0.000 2.292 44 A HA 0.019 4.339 4.320 0.000 0.000 0.209 44 A C 1.451 179.030 177.584 -0.007 0.000 1.209 44 A CA 1.518 53.552 52.037 -0.006 0.000 0.746 44 A CB -0.654 18.339 19.000 -0.011 0.000 0.764 44 A HN 0.758 nan 8.150 nan 0.000 0.492 45 G N -1.068 107.726 108.800 -0.010 0.000 2.798 45 G HA2 0.134 4.094 3.960 0.000 0.000 0.200 45 G HA3 0.134 4.094 3.960 0.000 0.000 0.200 45 G C 0.017 174.912 174.900 -0.009 0.000 1.092 45 G CA 0.046 45.141 45.100 -0.009 0.000 0.800 45 G HN 0.410 nan 8.290 nan 0.000 0.566 46 D N 1.605 121.996 120.400 -0.015 0.000 2.563 46 D HA 0.150 4.790 4.640 0.000 0.000 0.229 46 D C 0.277 176.573 176.300 -0.007 0.000 1.159 46 D CA 0.825 54.815 54.000 -0.016 0.000 0.869 46 D CB 0.633 41.418 40.800 -0.024 0.000 1.203 46 D HN -0.007 nan 8.370 nan 0.000 0.478 47 T N 0.655 115.207 114.554 -0.004 0.000 2.928 47 T HA 0.558 4.908 4.350 0.000 0.000 0.284 47 T C 0.021 174.723 174.700 0.002 0.000 1.008 47 T CA -0.572 61.530 62.100 0.002 0.000 1.057 47 T CB 1.637 70.508 68.868 0.007 0.000 1.018 47 T HN 0.088 nan 8.240 nan 0.000 0.493 48 V N 1.707 121.624 119.914 0.006 0.000 3.178 48 V HA 0.499 4.619 4.120 0.000 0.000 0.302 48 V C -1.513 174.588 176.094 0.012 0.000 1.262 48 V CA -1.031 61.273 62.300 0.006 0.000 1.030 48 V CB 2.574 34.398 31.823 0.001 0.000 1.074 48 V HN 1.033 nan 8.190 nan 0.000 0.438 49 E N 2.085 122.293 120.200 0.014 0.000 2.234 49 E HA 0.680 5.030 4.350 0.000 0.000 0.266 49 E C -1.460 175.154 176.600 0.024 0.000 0.877 49 E CA -0.781 55.632 56.400 0.022 0.000 0.758 49 E CB 2.168 31.881 29.700 0.021 0.000 1.170 49 E HN 0.281 nan 8.360 nan 0.000 0.415 50 V N 4.935 124.871 119.914 0.037 0.000 2.446 50 V HA 0.006 4.126 4.120 0.000 0.000 0.276 50 V C 0.804 176.926 176.094 0.046 0.000 1.030 50 V CA 0.104 62.431 62.300 0.046 0.000 1.033 50 V CB 0.298 32.173 31.823 0.087 0.000 0.993 50 V HN 0.799 nan 8.190 nan 0.000 0.477 51 L N 4.762 126.006 121.223 0.034 0.000 2.640 51 L HA 0.296 4.636 4.340 0.000 0.000 0.230 51 L C 1.802 178.690 176.870 0.030 0.000 1.123 51 L CA 0.156 55.013 54.840 0.029 0.000 0.900 51 L CB 0.020 42.091 42.059 0.020 0.000 1.146 51 L HN 0.587 nan 8.230 nan 0.000 0.484 52 R N -0.943 119.581 120.500 0.040 0.000 2.769 52 R HA 0.236 4.576 4.340 0.000 0.000 0.191 52 R C 1.073 177.405 176.300 0.053 0.000 0.881 52 R CA 0.679 56.801 56.100 0.037 0.000 1.133 52 R CB -0.233 30.082 30.300 0.026 0.000 1.607 52 R HN 0.185 nan 8.270 nan 0.000 0.613 53 G N 1.236 110.086 108.800 0.084 0.000 2.393 53 G HA2 -0.123 3.837 3.960 0.000 0.000 0.268 53 G HA3 -0.123 3.837 3.960 0.000 0.000 0.268 53 G C 0.417 175.390 174.900 0.123 0.000 1.472 53 G CA 0.206 45.382 45.100 0.126 0.000 1.059 53 G HN 0.026 nan 8.290 nan 0.000 0.555 54 D N -0.844 119.657 120.400 0.168 0.000 2.277 54 D HA 0.010 4.650 4.640 0.000 0.000 0.208 54 D C 1.721 177.931 176.300 -0.149 0.000 0.962 54 D CA 0.572 54.553 54.000 -0.031 0.000 0.865 54 D CB 0.004 40.724 40.800 -0.133 0.000 0.939 54 D HN 0.214 nan 8.370 nan 0.000 0.510 55 F N 1.060 121.004 119.950 -0.011 0.000 2.664 55 F HA 0.316 4.843 4.527 0.000 0.000 0.301 55 F C 1.159 176.955 175.800 -0.007 0.000 1.126 55 F CA -0.669 57.325 58.000 -0.009 0.000 1.373 55 F CB -0.696 38.296 39.000 -0.012 0.000 1.042 55 F HN -0.238 nan 8.300 nan 0.000 0.535 56 A N 0.055 122.946 122.820 0.118 0.000 2.483 56 A HA 0.432 4.752 4.320 0.000 0.000 0.238 56 A C 1.651 179.265 177.584 0.050 0.000 1.070 56 A CA 0.764 52.845 52.037 0.074 0.000 0.770 56 A CB -0.473 18.552 19.000 0.043 0.000 1.008 56 A HN 0.926 nan 8.150 nan 0.000 0.497 57 G N 0.706 109.532 108.800 0.044 0.000 2.268 57 G HA2 -0.209 3.751 3.960 0.000 0.000 0.240 57 G HA3 -0.209 3.751 3.960 0.000 0.000 0.240 57 G C 0.177 175.100 174.900 0.039 0.000 1.010 57 G CA 0.551 45.669 45.100 0.031 0.000 0.618 57 G HN 0.880 nan 8.290 nan 0.000 0.516 58 E N 0.627 120.864 120.200 0.062 0.000 2.318 58 E HA 0.599 4.949 4.350 0.000 0.000 0.265 58 E C -0.215 176.419 176.600 0.058 0.000 1.069 58 E CA -0.353 56.087 56.400 0.067 0.000 0.893 58 E CB 1.310 31.075 29.700 0.109 0.000 1.076 58 E HN 0.395 nan 8.360 nan 0.000 0.414 59 E N -0.308 119.920 120.200 0.047 0.000 2.288 59 E HA 0.615 4.965 4.350 0.000 0.000 0.268 59 E C -0.992 175.628 176.600 0.033 0.000 0.885 59 E CA -0.650 55.770 56.400 0.035 0.000 0.767 59 E CB 1.951 31.667 29.700 0.027 0.000 1.220 59 E HN 0.587 nan 8.360 nan 0.000 0.427 60 G N 1.520 110.335 108.800 0.024 0.000 2.550 60 G HA2 0.208 4.168 3.960 0.000 0.000 0.293 60 G HA3 0.208 4.168 3.960 0.000 0.000 0.293 60 G C -1.595 173.314 174.900 0.014 0.000 1.402 60 G CA -0.713 44.400 45.100 0.021 0.000 0.784 60 G HN 0.492 nan 8.290 nan 0.000 0.482 61 E N 0.065 120.272 120.200 0.012 0.000 2.197 61 E HA 0.476 4.826 4.350 0.000 0.000 0.281 61 E C -0.233 176.373 176.600 0.009 0.000 0.995 61 E CA -0.611 55.794 56.400 0.009 0.000 0.808 61 E CB 1.600 31.305 29.700 0.008 0.000 1.093 61 E HN 0.220 nan 8.360 nan 0.000 0.394 62 V N 6.815 126.733 119.914 0.007 0.000 2.493 62 V HA -0.085 4.035 4.120 0.000 0.000 0.292 62 V C 1.138 177.239 176.094 0.012 0.000 1.016 62 V CA 0.233 62.540 62.300 0.012 0.000 1.097 62 V CB 0.369 32.196 31.823 0.007 0.000 0.947 62 V HN 0.777 nan 8.190 nan 0.000 0.479 63 I N 3.212 123.796 120.570 0.023 0.000 3.081 63 I HA 0.191 4.361 4.170 0.000 0.000 0.274 63 I C 0.815 176.917 176.117 -0.025 0.000 1.178 63 I CA 0.805 62.109 61.300 0.007 0.000 1.460 63 I CB -0.456 37.555 38.000 0.019 0.000 1.137 63 I HN 0.719 nan 8.210 nan 0.000 0.443 64 N N -0.396 118.291 118.700 -0.021 0.000 2.396 64 N HA 0.488 5.228 4.740 0.000 0.000 0.275 64 N C -1.551 173.950 175.510 -0.015 0.000 1.218 64 N CA -0.283 52.708 53.050 -0.098 0.000 0.812 64 N CB 2.643 40.905 38.487 -0.375 0.000 1.592 64 N HN -0.265 nan 8.380 nan 0.000 0.480 65 V N 2.063 121.963 119.914 -0.023 0.000 2.462 65 V HA 0.318 4.438 4.120 0.000 0.000 0.288 65 V C -1.185 174.913 176.094 0.006 0.000 1.020 65 V CA -0.819 61.492 62.300 0.019 0.000 0.857 65 V CB 1.368 33.206 31.823 0.025 0.000 1.013 65 V HN 0.696 nan 8.190 nan 0.000 0.431 66 D N 4.561 124.976 120.400 0.025 0.000 2.373 66 D HA 0.340 4.980 4.640 0.000 0.000 0.227 66 D C 0.875 177.175 176.300 0.001 0.000 1.091 66 D CA -0.267 53.739 54.000 0.010 0.000 0.840 66 D CB 1.787 42.608 40.800 0.035 0.000 1.060 66 D HN 0.388 nan 8.370 nan 0.000 0.502 67 L N 2.941 124.151 121.223 -0.022 0.000 2.027 67 L HA -0.116 4.224 4.340 0.000 0.000 0.206 67 L C 2.215 179.055 176.870 -0.050 0.000 1.074 67 L CA 0.785 55.592 54.840 -0.054 0.000 0.745 67 L CB -0.267 41.726 42.059 -0.110 0.000 0.898 67 L HN 0.516 nan 8.230 nan 0.000 0.433 68 D N 0.813 121.190 120.400 -0.039 0.000 2.133 68 D HA -0.254 4.386 4.640 0.000 0.000 0.192 68 D C 1.782 178.070 176.300 -0.021 0.000 1.001 68 D CA 1.686 55.668 54.000 -0.030 0.000 0.844 68 D CB 0.153 40.941 40.800 -0.020 0.000 0.944 68 D HN 0.283 nan 8.370 nan 0.000 0.447 69 K N -0.454 119.940 120.400 -0.010 0.000 2.393 69 K HA 0.296 4.616 4.320 0.000 0.000 0.193 69 K C 0.573 177.170 176.600 -0.006 0.000 1.026 69 K CA 0.511 56.795 56.287 -0.004 0.000 1.064 69 K CB 0.504 33.011 32.500 0.010 0.000 0.833 69 K HN 0.179 nan 8.250 nan 0.000 0.521 70 A N 1.086 123.901 122.820 -0.010 0.000 2.466 70 A HA -0.142 4.178 4.320 0.000 0.000 0.295 70 A C -0.215 177.369 177.584 0.000 0.000 1.465 70 A CA 0.527 52.558 52.037 -0.009 0.000 0.744 70 A CB -1.930 17.059 19.000 -0.018 0.000 1.098 70 A HN 0.063 nan 8.150 nan 0.000 0.402 71 V N 1.068 120.992 119.914 0.017 0.000 3.147 71 V HA 0.827 4.947 4.120 0.000 0.000 0.306 71 V C 0.154 176.286 176.094 0.063 0.000 1.209 71 V CA -0.184 62.127 62.300 0.018 0.000 1.023 71 V CB 2.352 34.178 31.823 0.005 0.000 1.059 71 V HN 1.155 nan 8.190 nan 0.000 0.435 72 I N -0.732 119.866 120.570 0.047 0.000 2.828 72 I HA 0.751 4.921 4.170 0.000 0.000 0.302 72 I C -1.267 174.910 176.117 0.099 0.000 1.101 72 I CA -0.728 60.639 61.300 0.111 0.000 1.031 72 I CB 2.468 40.495 38.000 0.046 0.000 1.231 72 I HN 0.596 nan 8.210 nan 0.000 0.427 73 H N 3.840 122.879 119.070 -0.052 0.000 2.519 73 H HA 0.634 5.190 4.556 0.000 0.000 0.316 73 H C -0.664 174.628 175.328 -0.061 0.000 1.065 73 H CA -0.624 55.384 56.048 -0.066 0.000 1.264 73 H CB 1.894 31.625 29.762 -0.051 0.000 1.413 73 H HN 0.411 nan 8.280 nan 0.000 0.465 74 V N 2.997 122.908 119.914 -0.006 0.000 2.459 74 V HA 0.100 4.220 4.120 0.000 0.000 0.295 74 V C 0.448 176.535 176.094 -0.012 0.000 1.029 74 V CA -1.058 61.234 62.300 -0.013 0.000 0.874 74 V CB 1.571 33.368 31.823 -0.043 0.000 0.985 74 V HN 0.813 nan 8.190 nan 0.000 0.438 75 E N 4.219 124.425 120.200 0.010 0.000 2.652 75 E HA -0.112 4.238 4.350 0.000 0.000 0.255 75 E C 0.383 176.994 176.600 0.019 0.000 0.952 75 E CA 0.891 57.300 56.400 0.016 0.000 0.947 75 E CB 0.113 29.824 29.700 0.018 0.000 0.912 75 E HN 0.778 nan 8.360 nan 0.000 0.489 76 D N 1.475 121.890 120.400 0.026 0.000 2.495 76 D HA -0.183 4.457 4.640 0.000 0.000 0.175 76 D C -0.277 176.068 176.300 0.076 0.000 1.040 76 D CA 1.121 55.151 54.000 0.052 0.000 1.049 76 D CB -0.945 39.892 40.800 0.061 0.000 1.105 76 D HN 0.312 nan 8.370 nan 0.000 0.457 77 V N 2.705 122.611 119.914 -0.013 0.000 2.242 77 V HA 0.237 4.357 4.120 0.000 0.000 0.242 77 V C 1.068 177.003 176.094 -0.264 0.000 1.240 77 V CA 0.991 63.166 62.300 -0.208 0.000 1.211 77 V CB 0.139 31.694 31.823 -0.447 0.000 1.338 77 V HN 0.316 nan 8.190 nan 0.000 0.499 78 T N 1.957 116.526 114.554 0.026 0.000 2.910 78 T HA 0.832 5.182 4.350 0.000 0.000 0.287 78 T C -0.708 174.086 174.700 0.156 0.000 1.050 78 T CA -0.904 61.217 62.100 0.035 0.000 1.011 78 T CB 2.153 71.054 68.868 0.055 0.000 1.195 78 T HN 0.163 nan 8.240 nan 0.000 0.540 79 L N 0.518 121.792 121.223 0.086 0.000 2.381 79 L HA 0.547 4.887 4.340 0.000 0.000 0.268 79 L C -0.296 176.611 176.870 0.062 0.000 0.997 79 L CA -0.980 53.920 54.840 0.099 0.000 0.818 79 L CB 2.269 44.367 42.059 0.065 0.000 1.310 79 L HN 0.852 nan 8.230 nan 0.000 0.416 80 E N 3.813 124.047 120.200 0.057 0.000 2.044 80 E HA 0.193 4.543 4.350 0.000 0.000 0.282 80 E C -0.614 176.003 176.600 0.029 0.000 1.031 80 E CA -0.474 55.949 56.400 0.038 0.000 0.824 80 E CB 0.687 30.406 29.700 0.032 0.000 1.076 80 E HN 0.313 nan 8.360 nan 0.000 0.395 81 K N 2.341 122.756 120.400 0.024 0.000 2.156 81 K HA 0.054 4.374 4.320 0.000 0.000 0.242 81 K C 1.128 177.738 176.600 0.016 0.000 1.033 81 K CA 0.168 56.466 56.287 0.019 0.000 0.878 81 K CB 0.482 32.992 32.500 0.017 0.000 1.057 81 K HN 0.536 nan 8.250 nan 0.000 0.505 82 T N 1.376 115.938 114.554 0.013 0.000 2.622 82 T HA -0.183 4.167 4.350 0.000 0.000 0.266 82 T C 1.166 175.872 174.700 0.010 0.000 1.047 82 T CA 2.092 64.199 62.100 0.011 0.000 1.159 82 T CB -0.523 68.350 68.868 0.009 0.000 0.863 82 T HN 0.764 nan 8.240 nan 0.000 0.422 83 D N 0.900 121.306 120.400 0.010 0.000 2.420 83 D HA 0.183 4.823 4.640 0.000 0.000 0.233 83 D C 1.419 177.725 176.300 0.010 0.000 1.017 83 D CA 0.828 54.834 54.000 0.009 0.000 0.951 83 D CB -0.868 39.937 40.800 0.008 0.000 0.877 83 D HN 0.550 nan 8.370 nan 0.000 0.528 84 G N -0.402 108.405 108.800 0.012 0.000 2.217 84 G HA2 -0.369 3.591 3.960 0.000 0.000 0.246 84 G HA3 -0.369 3.591 3.960 0.000 0.000 0.246 84 G C 0.180 175.089 174.900 0.016 0.000 0.990 84 G CA 0.139 45.247 45.100 0.013 0.000 0.627 84 G HN 0.599 nan 8.290 nan 0.000 0.522 85 E N 0.695 120.905 120.200 0.015 0.000 2.442 85 E HA 0.351 4.701 4.350 0.000 0.000 0.260 85 E C 0.015 176.628 176.600 0.022 0.000 1.148 85 E CA 0.243 56.653 56.400 0.017 0.000 0.976 85 E CB 0.230 29.940 29.700 0.016 0.000 0.967 85 E HN 0.358 nan 8.360 nan 0.000 0.454 86 E N 2.466 122.681 120.200 0.024 0.000 2.593 86 E HA 0.199 4.550 4.350 0.000 0.000 0.232 86 E C -0.915 175.703 176.600 0.030 0.000 1.026 86 E CA -0.589 55.830 56.400 0.030 0.000 0.772 86 E CB 0.845 30.564 29.700 0.033 0.000 1.310 86 E HN 0.385 nan 8.360 nan 0.000 0.413 87 V N 1.623 121.554 119.914 0.028 0.000 3.003 87 V HA 0.595 4.715 4.120 0.000 0.000 0.305 87 V C -2.161 173.939 176.094 0.010 0.000 1.078 87 V CA -1.788 60.528 62.300 0.026 0.000 1.083 87 V CB 0.679 32.515 31.823 0.023 0.000 1.039 87 V HN 0.442 nan 8.190 nan 0.000 0.481 88 P HA 0.303 nan 4.420 nan 0.000 0.278 88 P C -1.123 176.062 177.300 -0.191 0.000 1.238 88 P CA -0.489 62.569 63.100 -0.070 0.000 0.794 88 P CB 1.175 32.898 31.700 0.039 0.000 0.955 89 R N 4.010 124.334 120.500 -0.294 0.000 2.215 89 R HA 0.447 4.787 4.340 0.000 0.000 0.336 89 R C -2.545 173.503 176.300 -0.419 0.000 0.996 89 R CA -2.815 53.085 56.100 -0.332 0.000 0.847 89 R CB -0.729 29.319 30.300 -0.421 0.000 1.127 89 R HN 0.282 nan 8.270 nan 0.000 0.465 90 P HA 0.031 nan 4.420 nan 0.000 0.265 90 P C -0.812 176.340 177.300 -0.247 0.000 1.193 90 P CA 0.276 63.141 63.100 -0.390 0.000 0.765 90 P CB 0.527 32.066 31.700 -0.269 0.000 0.823 91 L N 2.077 123.182 121.223 -0.197 0.000 2.319 91 L HA 0.487 4.827 4.340 0.000 0.000 0.267 91 L C 0.303 177.131 176.870 -0.070 0.000 1.011 91 L CA -0.887 53.876 54.840 -0.129 0.000 0.818 91 L CB 1.768 43.750 42.059 -0.129 0.000 1.316 91 L HN 0.271 nan 8.230 nan 0.000 0.432 92 D N 0.321 120.694 120.400 -0.046 0.000 2.274 92 D HA 0.076 4.716 4.640 0.000 0.000 0.239 92 D C 1.104 177.393 176.300 -0.017 0.000 1.104 92 D CA -0.197 53.787 54.000 -0.026 0.000 0.840 92 D CB 1.991 42.780 40.800 -0.019 0.000 1.100 92 D HN 0.715 nan 8.370 nan 0.000 0.477 93 T N 0.328 114.875 114.554 -0.011 0.000 2.918 93 T HA -0.225 4.125 4.350 0.000 0.000 0.271 93 T C 1.723 176.420 174.700 -0.004 0.000 1.104 93 T CA 1.547 63.643 62.100 -0.006 0.000 1.114 93 T CB -0.060 68.808 68.868 -0.001 0.000 0.855 93 T HN 0.262 nan 8.240 nan 0.000 0.518 94 S N 1.890 117.588 115.700 -0.004 0.000 2.428 94 S HA -0.025 4.445 4.470 0.000 0.000 0.230 94 S C 1.382 175.982 174.600 0.001 0.000 1.014 94 S CA 0.429 58.629 58.200 -0.002 0.000 0.957 94 S CB -0.485 62.713 63.200 -0.002 0.000 0.784 94 S HN 0.587 nan 8.310 nan 0.000 0.499 95 N N 1.155 119.855 118.700 0.000 0.000 2.376 95 N HA 0.319 5.059 4.740 0.000 0.000 0.249 95 N C -0.932 174.582 175.510 0.008 0.000 1.140 95 N CA 0.081 53.135 53.050 0.006 0.000 0.870 95 N CB 1.138 39.630 38.487 0.009 0.000 1.124 95 N HN 0.197 nan 8.380 nan 0.000 0.505 96 V N 0.091 120.008 119.914 0.004 0.000 3.147 96 V HA 0.449 4.569 4.120 0.000 0.000 0.306 96 V C -0.809 175.288 176.094 0.005 0.000 1.209 96 V CA -0.955 61.348 62.300 0.005 0.000 1.023 96 V CB 3.750 35.572 31.823 -0.002 0.000 1.059 96 V HN 0.097 nan 8.190 nan 0.000 0.435 97 R N 1.831 122.334 120.500 0.006 0.000 2.575 97 R HA 0.683 5.023 4.340 0.000 0.000 0.293 97 R C -1.798 174.504 176.300 0.004 0.000 0.983 97 R CA -0.442 55.662 56.100 0.006 0.000 0.887 97 R CB 2.090 32.396 30.300 0.010 0.000 1.184 97 R HN 0.506 nan 8.270 nan 0.000 0.445 98 V N 4.255 124.168 119.914 -0.002 0.000 2.439 98 V HA 0.063 4.183 4.120 0.000 0.000 0.271 98 V C 1.418 177.513 176.094 0.001 0.000 1.040 98 V CA 0.348 62.645 62.300 -0.006 0.000 1.002 98 V CB 1.017 32.827 31.823 -0.021 0.000 1.000 98 V HN 0.999 nan 8.190 nan 0.000 0.477 99 T N -0.539 114.019 114.554 0.006 0.000 3.069 99 T HA 0.189 4.539 4.350 0.000 0.000 0.252 99 T C 0.235 174.944 174.700 0.015 0.000 1.053 99 T CA -0.002 62.106 62.100 0.013 0.000 0.964 99 T CB 0.209 69.086 68.868 0.015 0.000 1.005 99 T HN 0.650 nan 8.240 nan 0.000 0.532 100 D N -0.115 120.289 120.400 0.006 0.000 2.734 100 D HA 0.320 4.960 4.640 0.000 0.000 0.224 100 D C -1.366 174.927 176.300 -0.013 0.000 1.222 100 D CA -0.491 53.513 54.000 0.007 0.000 0.761 100 D CB 1.767 42.575 40.800 0.012 0.000 1.569 100 D HN 0.171 nan 8.370 nan 0.000 0.477 101 L N 1.205 122.415 121.223 -0.022 0.000 2.331 101 L HA 0.515 4.855 4.340 0.000 0.000 0.268 101 L C 0.120 176.972 176.870 -0.029 0.000 1.015 101 L CA -0.861 53.950 54.840 -0.049 0.000 0.807 101 L CB 1.404 43.395 42.059 -0.114 0.000 1.293 101 L HN 0.292 nan 8.230 nan 0.000 0.451 102 D N 1.443 121.821 120.400 -0.037 0.000 2.440 102 D HA 0.313 4.953 4.640 0.000 0.000 0.239 102 D C -0.428 175.855 176.300 -0.028 0.000 1.084 102 D CA -0.249 53.738 54.000 -0.023 0.000 0.843 102 D CB 1.340 42.128 40.800 -0.020 0.000 1.097 102 D HN 0.385 nan 8.370 nan 0.000 0.531 103 L N 3.405 124.619 121.223 -0.015 0.000 3.062 103 L HA 0.276 4.616 4.340 0.000 0.000 0.255 103 L C 1.531 178.400 176.870 -0.002 0.000 1.274 103 L CA -0.240 54.594 54.840 -0.011 0.000 1.047 103 L CB 0.297 42.361 42.059 0.008 0.000 1.402 103 L HN 0.299 nan 8.230 nan 0.000 0.550 104 E N 0.210 120.407 120.200 -0.005 0.000 2.265 104 E HA -0.148 4.202 4.350 0.000 0.000 0.196 104 E C 0.493 177.091 176.600 -0.004 0.000 0.996 104 E CA 0.618 57.017 56.400 -0.002 0.000 0.832 104 E CB 0.209 29.907 29.700 -0.004 0.000 0.756 104 E HN 0.340 nan 8.360 nan 0.000 0.491 105 D N 0.486 120.881 120.400 -0.009 0.000 2.277 105 D HA 0.002 4.642 4.640 0.000 0.000 0.249 105 D C 0.456 176.753 176.300 -0.006 0.000 1.134 105 D CA 0.049 54.043 54.000 -0.010 0.000 0.863 105 D CB 1.057 41.846 40.800 -0.019 0.000 1.143 105 D HN -0.022 nan 8.370 nan 0.000 0.458 106 E N 2.778 122.977 120.200 -0.002 0.000 2.077 106 E HA -0.194 4.156 4.350 0.000 0.000 0.193 106 E C 1.501 178.101 176.600 0.001 0.000 0.989 106 E CA 1.075 57.476 56.400 0.002 0.000 0.800 106 E CB 0.210 29.911 29.700 0.003 0.000 0.746 106 E HN 0.514 nan 8.360 nan 0.000 0.452 107 K N 0.741 121.137 120.400 -0.006 0.000 2.026 107 K HA -0.128 4.192 4.320 0.000 0.000 0.208 107 K C 2.316 178.906 176.600 -0.017 0.000 1.048 107 K CA 0.918 57.198 56.287 -0.011 0.000 0.929 107 K CB -0.184 32.307 32.500 -0.016 0.000 0.713 107 K HN 0.001 nan 8.250 nan 0.000 0.439 108 R N 1.589 122.073 120.500 -0.027 0.000 2.115 108 R HA -0.162 4.178 4.340 0.000 0.000 0.230 108 R C 2.100 178.380 176.300 -0.035 0.000 1.111 108 R CA 1.439 57.513 56.100 -0.043 0.000 0.976 108 R CB 0.059 30.326 30.300 -0.056 0.000 0.870 108 R HN 0.281 nan 8.270 nan 0.000 0.445 109 E N -0.118 120.076 120.200 -0.010 0.000 2.047 109 E HA -0.152 4.198 4.350 0.000 0.000 0.191 109 E C 1.815 178.444 176.600 0.048 0.000 0.987 109 E CA 1.126 57.541 56.400 0.026 0.000 0.799 109 E CB -0.115 29.610 29.700 0.041 0.000 0.752 109 E HN 0.392 nan 8.360 nan 0.000 0.449 110 A N 1.464 124.302 122.820 0.029 0.000 1.873 110 A HA -0.259 4.061 4.320 0.000 0.000 0.218 110 A C 2.222 179.825 177.584 0.032 0.000 1.193 110 A CA 1.941 53.996 52.037 0.030 0.000 0.629 110 A CB -0.666 18.343 19.000 0.015 0.000 0.826 110 A HN 0.218 nan 8.150 nan 0.000 0.447 111 R N -0.911 119.597 120.500 0.013 0.000 2.081 111 R HA -0.031 4.309 4.340 0.000 0.000 0.235 111 R C 2.149 178.463 176.300 0.023 0.000 1.131 111 R CA 1.335 57.440 56.100 0.008 0.000 0.960 111 R CB -0.540 29.750 30.300 -0.016 0.000 0.856 111 R HN 0.532 nan 8.270 nan 0.000 0.436 112 L N 0.559 121.791 121.223 0.016 0.000 2.127 112 L HA -0.233 4.107 4.340 0.000 0.000 0.211 112 L C 1.963 178.965 176.870 0.219 0.000 1.089 112 L CA 1.565 56.421 54.840 0.026 0.000 0.757 112 L CB -0.158 41.822 42.059 -0.132 0.000 0.899 112 L HN 0.316 nan 8.230 nan 0.000 0.434 113 E N -0.901 119.417 120.200 0.197 0.000 2.132 113 E HA -0.020 4.330 4.350 0.000 0.000 0.193 113 E C 0.932 177.581 176.600 0.082 0.000 0.951 113 E CA 0.413 56.914 56.400 0.168 0.000 0.843 113 E CB 0.181 29.955 29.700 0.123 0.000 0.807 113 E HN 0.367 nan 8.360 nan 0.000 0.467 114 S N 2.194 117.929 115.700 0.057 0.000 2.784 114 S HA -0.134 4.336 4.470 0.000 0.000 0.322 114 S C 0.877 175.498 174.600 0.035 0.000 1.234 114 S CA 0.371 58.592 58.200 0.035 0.000 1.064 114 S CB 0.576 63.791 63.200 0.025 0.000 0.787 114 S HN 0.348 nan 8.310 nan 0.000 0.506 115 E N 1.558 121.773 120.200 0.026 0.000 2.409 115 E HA -0.150 4.200 4.350 0.000 0.000 0.198 115 E C 0.724 177.335 176.600 0.020 0.000 1.024 115 E CA 1.312 57.726 56.400 0.023 0.000 0.861 115 E CB -0.071 29.637 29.700 0.015 0.000 0.788 115 E HN 0.734 nan 8.360 nan 0.000 0.521 116 D N 0.030 120.440 120.400 0.018 0.000 2.366 116 D HA 0.033 4.673 4.640 0.000 0.000 0.205 116 D C -0.101 176.207 176.300 0.014 0.000 1.022 116 D CA 0.389 54.397 54.000 0.014 0.000 0.868 116 D CB 0.275 41.081 40.800 0.011 0.000 0.953 116 D HN 0.188 nan 8.370 nan 0.000 0.514 117 D N -0.067 120.343 120.400 0.016 0.000 2.423 117 D HA 0.249 4.889 4.640 0.000 0.000 0.235 117 D C -0.784 175.524 176.300 0.013 0.000 1.011 117 D CA -0.399 53.609 54.000 0.012 0.000 0.963 117 D CB 2.298 43.103 40.800 0.008 0.000 1.349 117 D HN -0.118 nan 8.370 nan 0.000 0.508 118 S N 0.111 115.814 115.700 0.004 0.000 2.500 118 S HA 0.855 5.325 4.470 0.000 0.000 0.301 118 S C -0.394 174.194 174.600 -0.020 0.000 1.092 118 S CA -0.780 57.419 58.200 -0.002 0.000 1.030 118 S CB 1.849 65.049 63.200 0.000 0.000 1.031 118 S HN 0.548 nan 8.310 nan 0.000 0.483 119 A N 0.000 122.799 122.820 -0.035 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 52.001 52.037 -0.061 0.000 0.836 119 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486