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 1yi2_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 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 K N -0.317 120.082 120.400 -0.001 0.000 2.361 2 K HA 0.250 4.570 4.320 0.000 0.000 0.194 2 K C 0.057 176.657 176.600 -0.001 0.000 1.032 2 K CA -0.157 56.129 56.287 -0.001 0.000 1.048 2 K CB -0.153 32.347 32.500 -0.000 0.000 0.842 2 K HN 0.593 nan 8.250 nan 0.000 0.526 3 Q N 1.997 121.797 119.800 -0.001 0.000 2.293 3 Q HA 0.089 4.429 4.340 0.000 0.000 0.263 3 Q C -2.045 173.954 176.000 -0.002 0.000 1.002 3 Q CA -1.867 53.936 55.803 -0.001 0.000 0.910 3 Q CB 1.075 29.812 28.738 -0.001 0.000 1.185 3 Q HN -0.008 nan 8.270 nan 0.000 0.401 4 P HA -0.233 nan 4.420 nan 0.000 0.216 4 P C 0.351 177.649 177.300 -0.003 0.000 1.157 4 P CA 1.307 64.406 63.100 -0.002 0.000 0.880 4 P CB 0.312 32.011 31.700 -0.002 0.000 0.791 5 D N -0.822 119.577 120.400 -0.002 0.000 2.123 5 D HA -0.153 4.487 4.640 0.000 0.000 0.196 5 D C 1.854 178.152 176.300 -0.003 0.000 0.992 5 D CA 1.203 55.201 54.000 -0.003 0.000 0.833 5 D CB -0.390 40.409 40.800 -0.002 0.000 0.954 5 D HN 0.199 nan 8.370 nan 0.000 0.455 6 K N 0.029 120.427 120.400 -0.003 0.000 2.097 6 K HA -0.081 4.239 4.320 0.000 0.000 0.205 6 K C 2.151 178.748 176.600 -0.005 0.000 1.050 6 K CA 0.628 56.913 56.287 -0.004 0.000 0.938 6 K CB 0.039 32.537 32.500 -0.003 0.000 0.718 6 K HN 0.140 nan 8.250 nan 0.000 0.442 7 Q N 0.882 120.679 119.800 -0.005 0.000 2.002 7 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 7 Q C 2.124 178.119 176.000 -0.008 0.000 0.988 7 Q CA 1.571 57.370 55.803 -0.006 0.000 0.843 7 Q CB -0.274 28.461 28.738 -0.005 0.000 0.908 7 Q HN 0.309 nan 8.270 nan 0.000 0.420 8 R N 0.648 121.144 120.500 -0.007 0.000 2.105 8 R HA -0.151 4.189 4.340 0.000 0.000 0.239 8 R C 2.369 178.663 176.300 -0.009 0.000 1.135 8 R CA 1.460 57.556 56.100 -0.007 0.000 0.967 8 R CB -0.253 30.043 30.300 -0.006 0.000 0.861 8 R HN 0.194 nan 8.270 nan 0.000 0.442 9 K N 1.084 121.479 120.400 -0.008 0.000 2.002 9 K HA -0.145 4.175 4.320 0.000 0.000 0.209 9 K C 2.162 178.755 176.600 -0.012 0.000 1.048 9 K CA 2.043 58.325 56.287 -0.008 0.000 0.930 9 K CB -0.096 32.400 32.500 -0.006 0.000 0.714 9 K HN 0.177 nan 8.250 nan 0.000 0.438 10 S N 0.171 115.864 115.700 -0.012 0.000 2.442 10 S HA -0.181 4.289 4.470 0.000 0.000 0.236 10 S C 1.855 176.441 174.600 -0.023 0.000 1.007 10 S CA 1.104 59.294 58.200 -0.016 0.000 0.965 10 S CB -0.239 62.952 63.200 -0.015 0.000 0.773 10 S HN 0.431 nan 8.310 nan 0.000 0.504 11 Q N 0.446 120.234 119.800 -0.020 0.000 2.163 11 Q HA 0.201 4.541 4.340 0.000 0.000 0.198 11 Q C 2.344 178.329 176.000 -0.025 0.000 0.954 11 Q CA 0.584 56.372 55.803 -0.024 0.000 0.851 11 Q CB -0.018 28.709 28.738 -0.019 0.000 0.928 11 Q HN 0.521 nan 8.270 nan 0.000 0.459 12 R N 0.048 120.536 120.500 -0.020 0.000 2.275 12 R HA 0.088 4.428 4.340 0.000 0.000 0.199 12 R C 1.264 177.552 176.300 -0.020 0.000 0.989 12 R CA 0.507 56.596 56.100 -0.018 0.000 1.016 12 R CB 0.356 30.648 30.300 -0.013 0.000 0.918 12 R HN 0.065 nan 8.270 nan 0.000 0.473 13 R N -0.309 120.179 120.500 -0.021 0.000 2.476 13 R HA 0.274 4.615 4.340 0.000 0.000 0.276 13 R C -0.019 176.266 176.300 -0.025 0.000 0.941 13 R CA -0.169 55.919 56.100 -0.019 0.000 1.088 13 R CB 1.109 31.401 30.300 -0.012 0.000 1.216 13 R HN -0.033 nan 8.270 nan 0.000 0.533 14 A N 3.219 126.016 122.820 -0.038 0.000 2.540 14 A HA 0.194 4.514 4.320 0.000 0.000 0.239 14 A C -2.096 175.451 177.584 -0.062 0.000 1.061 14 A CA -0.778 51.224 52.037 -0.059 0.000 0.758 14 A CB -0.136 18.816 19.000 -0.081 0.000 0.991 14 A HN -0.059 nan 8.150 nan 0.000 0.502 15 P HA 0.054 nan 4.420 nan 0.000 0.269 15 P C 1.206 178.482 177.300 -0.041 0.000 1.217 15 P CA -0.405 62.694 63.100 -0.002 0.000 0.783 15 P CB 0.418 32.175 31.700 0.095 0.000 0.898 16 L N 1.420 122.648 121.223 0.008 0.000 2.064 16 L HA -0.283 4.057 4.340 0.000 0.000 0.216 16 L C 2.447 179.242 176.870 -0.124 0.000 1.077 16 L CA 1.834 56.643 54.840 -0.052 0.000 0.766 16 L CB -0.808 41.240 42.059 -0.018 0.000 0.890 16 L HN 0.672 nan 8.230 nan 0.000 0.435 17 H N -1.048 117.961 119.070 -0.101 0.000 2.495 17 H HA -0.075 4.481 4.556 0.000 0.000 0.287 17 H C 1.494 176.829 175.328 0.012 0.000 1.033 17 H CA 0.995 57.024 56.048 -0.031 0.000 1.307 17 H CB -0.255 29.558 29.762 0.085 0.000 1.401 17 H HN 0.486 nan 8.280 nan 0.000 0.555 18 E N 0.614 120.475 120.200 -0.566 0.000 2.435 18 E HA 0.043 4.393 4.350 0.000 0.000 0.195 18 E C 1.963 178.448 176.600 -0.192 0.000 1.029 18 E CA -0.265 55.903 56.400 -0.388 0.000 0.865 18 E CB 0.305 29.766 29.700 -0.397 0.000 0.833 18 E HN 0.378 nan 8.360 nan 0.000 0.510 19 R N 0.171 120.540 120.500 -0.219 0.000 2.189 19 R HA -0.058 4.282 4.340 0.000 0.000 0.218 19 R C 1.688 177.912 176.300 -0.126 0.000 1.074 19 R CA 0.600 56.599 56.100 -0.169 0.000 0.991 19 R CB -0.206 29.979 30.300 -0.191 0.000 0.883 19 R HN 0.344 nan 8.270 nan 0.000 0.457 20 H N 2.015 121.062 119.070 -0.038 0.000 2.319 20 H HA -0.145 4.411 4.556 0.000 0.000 0.297 20 H C 1.863 177.175 175.328 -0.026 0.000 1.097 20 H CA 1.740 57.775 56.048 -0.022 0.000 1.285 20 H CB -0.036 29.720 29.762 -0.010 0.000 1.368 20 H HN 0.295 nan 8.280 nan 0.000 0.495 21 K N 1.095 121.548 120.400 0.087 0.000 2.519 21 K HA -0.106 4.214 4.320 0.000 0.000 0.196 21 K C 1.371 177.981 176.600 0.016 0.000 1.041 21 K CA 1.066 57.376 56.287 0.038 0.000 0.954 21 K CB -0.034 32.474 32.500 0.013 0.000 0.774 21 K HN 0.383 nan 8.250 nan 0.000 0.480 22 Q N 1.033 120.837 119.800 0.007 0.000 2.392 22 Q HA 0.032 4.372 4.340 0.000 0.000 0.203 22 Q C 0.761 176.765 176.000 0.006 0.000 0.917 22 Q CA 0.443 56.244 55.803 -0.003 0.000 0.939 22 Q CB 0.853 29.580 28.738 -0.020 0.000 1.063 22 Q HN 0.326 nan 8.270 nan 0.000 0.516 23 V N -1.929 117.998 119.914 0.022 0.000 2.887 23 V HA 0.372 4.492 4.120 0.000 0.000 0.370 23 V C -0.103 176.006 176.094 0.025 0.000 1.322 23 V CA -0.603 61.712 62.300 0.025 0.000 1.267 23 V CB -0.243 31.602 31.823 0.037 0.000 1.344 23 V HN 0.063 nan 8.190 nan 0.000 0.573 24 R N 1.369 121.880 120.500 0.018 0.000 2.428 24 R HA 0.879 5.219 4.340 0.000 0.000 0.294 24 R C -0.125 176.179 176.300 0.007 0.000 1.000 24 R CA 0.264 56.371 56.100 0.011 0.000 0.960 24 R CB 1.988 32.294 30.300 0.009 0.000 1.076 24 R HN 0.566 nan 8.270 nan 0.000 0.475 25 A N 1.247 124.069 122.820 0.003 0.000 2.469 25 A HA 0.440 4.760 4.320 0.000 0.000 0.299 25 A C -0.431 177.156 177.584 0.004 0.000 1.098 25 A CA -0.626 51.414 52.037 0.004 0.000 0.737 25 A CB 1.886 20.889 19.000 0.004 0.000 1.312 25 A HN 0.557 nan 8.150 nan 0.000 0.414 26 T N 1.010 115.569 114.554 0.008 0.000 2.926 26 T HA 0.422 4.772 4.350 0.000 0.000 0.307 26 T C -0.014 174.694 174.700 0.013 0.000 1.059 26 T CA 0.296 62.403 62.100 0.011 0.000 1.122 26 T CB -0.459 68.416 68.868 0.013 0.000 0.972 26 T HN 0.387 nan 8.240 nan 0.000 0.545 27 L N 3.667 124.901 121.223 0.018 0.000 2.357 27 L HA 0.393 4.733 4.340 0.000 0.000 0.273 27 L C 1.142 178.030 176.870 0.031 0.000 1.080 27 L CA -0.864 53.991 54.840 0.026 0.000 0.803 27 L CB 1.512 43.594 42.059 0.038 0.000 1.174 27 L HN 0.794 nan 8.230 nan 0.000 0.443 28 S N 1.414 117.134 115.700 0.034 0.000 2.580 28 S HA 0.096 4.566 4.470 0.000 0.000 0.261 28 S C 1.166 175.786 174.600 0.035 0.000 1.366 28 S CA -0.030 58.190 58.200 0.032 0.000 0.996 28 S CB 1.025 64.245 63.200 0.034 0.000 0.902 28 S HN 0.721 nan 8.310 nan 0.000 0.566 29 A N 1.097 123.933 122.820 0.027 0.000 1.883 29 A HA -0.122 4.198 4.320 0.000 0.000 0.217 29 A C 1.921 179.520 177.584 0.026 0.000 1.186 29 A CA 1.734 53.785 52.037 0.024 0.000 0.624 29 A CB -1.157 17.853 19.000 0.017 0.000 0.822 29 A HN 0.913 nan 8.150 nan 0.000 0.444 30 D N 0.149 120.564 120.400 0.026 0.000 2.087 30 D HA -0.154 4.486 4.640 0.000 0.000 0.192 30 D C 2.005 178.328 176.300 0.040 0.000 0.993 30 D CA 1.435 55.449 54.000 0.023 0.000 0.828 30 D CB -0.449 40.365 40.800 0.023 0.000 0.968 30 D HN 0.442 nan 8.370 nan 0.000 0.448 31 L N 0.567 121.836 121.223 0.077 0.000 2.079 31 L HA -0.169 4.171 4.340 0.000 0.000 0.210 31 L C 2.714 179.683 176.870 0.165 0.000 1.081 31 L CA 1.064 55.998 54.840 0.157 0.000 0.752 31 L CB -0.263 41.887 42.059 0.151 0.000 0.896 31 L HN -0.025 nan 8.230 nan 0.000 0.433 32 R N -0.212 120.345 120.500 0.094 0.000 2.073 32 R HA -0.218 4.122 4.340 0.000 0.000 0.234 32 R C 2.266 178.603 176.300 0.061 0.000 1.134 32 R CA 1.626 57.773 56.100 0.078 0.000 0.952 32 R CB -0.255 30.073 30.300 0.047 0.000 0.850 32 R HN 0.223 nan 8.270 nan 0.000 0.433 33 E N 1.089 121.307 120.200 0.030 0.000 2.077 33 E HA -0.215 4.135 4.350 0.000 0.000 0.193 33 E C 1.726 178.300 176.600 -0.042 0.000 0.989 33 E CA 1.540 57.939 56.400 -0.003 0.000 0.800 33 E CB -0.017 29.676 29.700 -0.011 0.000 0.746 33 E HN 0.284 nan 8.360 nan 0.000 0.452 34 E N -1.629 118.526 120.200 -0.076 0.000 2.106 34 E HA -0.164 4.186 4.350 0.000 0.000 0.192 34 E C 0.732 177.069 176.600 -0.438 0.000 0.984 34 E CA 1.042 57.272 56.400 -0.283 0.000 0.806 34 E CB 0.030 29.498 29.700 -0.386 0.000 0.750 34 E HN 0.442 nan 8.360 nan 0.000 0.458 35 Y N -1.545 118.755 120.300 -0.001 0.000 2.500 35 Y HA 0.315 4.865 4.550 0.000 0.000 0.246 35 Y C 0.868 176.767 175.900 -0.001 0.000 1.146 35 Y CA 0.097 58.196 58.100 -0.001 0.000 1.230 35 Y CB 1.571 40.030 38.460 -0.002 0.000 1.214 35 Y HN 0.074 nan 8.280 nan 0.000 0.526 36 G N 1.545 110.412 108.800 0.111 0.000 2.314 36 G HA2 -0.253 3.707 3.960 0.000 0.000 0.292 36 G HA3 -0.253 3.707 3.960 0.000 0.000 0.292 36 G C -0.344 174.598 174.900 0.071 0.000 1.059 36 G CA 0.140 45.282 45.100 0.070 0.000 0.982 36 G HN 0.410 nan 8.290 nan 0.000 0.505 37 Q N -2.023 117.823 119.800 0.077 0.000 2.377 37 Q HA 0.486 4.826 4.340 0.000 0.000 0.279 37 Q C 0.876 176.902 176.000 0.044 0.000 1.049 37 Q CA -0.965 54.869 55.803 0.052 0.000 0.825 37 Q CB 1.544 30.308 28.738 0.044 0.000 1.401 37 Q HN 0.221 nan 8.270 nan 0.000 0.404 38 R N 1.127 121.644 120.500 0.028 0.000 2.173 38 R HA 0.071 4.411 4.340 0.000 0.000 0.208 38 R C 0.119 176.430 176.300 0.019 0.000 1.035 38 R CA 1.117 57.231 56.100 0.024 0.000 1.004 38 R CB 0.453 30.763 30.300 0.018 0.000 0.917 38 R HN 0.707 nan 8.270 nan 0.000 0.462 39 N N -1.511 117.197 118.700 0.013 0.000 2.972 39 N HA 0.316 5.056 4.740 0.000 0.000 0.262 39 N C -1.737 173.769 175.510 -0.008 0.000 1.478 39 N CA -0.832 52.221 53.050 0.005 0.000 0.841 39 N CB 2.050 40.540 38.487 0.005 0.000 1.512 39 N HN -0.101 nan 8.380 nan 0.000 0.548 40 V N -0.560 119.345 119.914 -0.015 0.000 3.216 40 V HA 0.422 4.542 4.120 0.000 0.000 0.302 40 V C -1.090 174.990 176.094 -0.024 0.000 1.286 40 V CA -0.953 61.327 62.300 -0.033 0.000 1.048 40 V CB 2.471 34.258 31.823 -0.060 0.000 1.081 40 V HN 0.799 nan 8.190 nan 0.000 0.442 41 R N 2.889 123.371 120.500 -0.031 0.000 2.288 41 R HA 0.465 4.805 4.340 0.000 0.000 0.330 41 R C -0.850 175.441 176.300 -0.015 0.000 1.069 41 R CA -0.277 55.816 56.100 -0.012 0.000 0.941 41 R CB 0.640 30.929 30.300 -0.018 0.000 0.998 41 R HN 0.637 nan 8.270 nan 0.000 0.452 42 V N 5.263 125.176 119.914 -0.001 0.000 2.720 42 V HA -0.068 4.052 4.120 0.000 0.000 0.307 42 V C 0.677 176.771 176.094 0.001 0.000 1.071 42 V CA 0.550 62.848 62.300 -0.003 0.000 1.199 42 V CB 0.373 32.200 31.823 0.006 0.000 0.900 42 V HN 0.844 nan 8.190 nan 0.000 0.494 43 N N 2.305 121.000 118.700 -0.009 0.000 2.381 43 N HA 0.489 5.229 4.740 0.000 0.000 0.294 43 N C 0.603 176.111 175.510 -0.005 0.000 1.216 43 N CA -0.219 52.827 53.050 -0.008 0.000 0.803 43 N CB 2.123 40.596 38.487 -0.022 0.000 1.372 43 N HN 0.669 nan 8.380 nan 0.000 0.500 44 A N 0.144 122.961 122.820 -0.004 0.000 2.263 44 A HA 0.124 4.444 4.320 0.000 0.000 0.205 44 A C 1.350 178.930 177.584 -0.006 0.000 1.226 44 A CA 1.200 53.233 52.037 -0.006 0.000 0.810 44 A CB -0.716 18.277 19.000 -0.011 0.000 0.784 44 A HN 0.741 nan 8.150 nan 0.000 0.486 45 G N -1.032 107.763 108.800 -0.008 0.000 2.780 45 G HA2 0.140 4.100 3.960 0.000 0.000 0.198 45 G HA3 0.140 4.100 3.960 0.000 0.000 0.198 45 G C 0.005 174.901 174.900 -0.006 0.000 1.067 45 G CA 0.004 45.100 45.100 -0.008 0.000 0.765 45 G HN 0.414 nan 8.290 nan 0.000 0.581 46 D N 1.389 121.783 120.400 -0.009 0.000 2.406 46 D HA 0.212 4.852 4.640 0.000 0.000 0.234 46 D C 0.087 176.387 176.300 -0.000 0.000 1.196 46 D CA 0.809 54.804 54.000 -0.007 0.000 0.881 46 D CB 0.589 41.382 40.800 -0.013 0.000 1.205 46 D HN -0.044 nan 8.370 nan 0.000 0.453 47 T N 0.473 115.029 114.554 0.004 0.000 2.859 47 T HA 0.538 4.888 4.350 0.000 0.000 0.281 47 T C -0.158 174.547 174.700 0.009 0.000 1.005 47 T CA -0.586 61.519 62.100 0.008 0.000 1.025 47 T CB 1.590 70.465 68.868 0.011 0.000 0.977 47 T HN 0.051 nan 8.240 nan 0.000 0.458 48 V N 2.498 122.417 119.914 0.009 0.000 3.049 48 V HA 0.513 4.633 4.120 0.000 0.000 0.309 48 V C -1.105 174.998 176.094 0.015 0.000 1.148 48 V CA -1.033 61.273 62.300 0.010 0.000 0.990 48 V CB 2.457 34.283 31.823 0.005 0.000 1.039 48 V HN 1.007 nan 8.190 nan 0.000 0.430 49 E N 2.591 122.801 120.200 0.018 0.000 2.187 49 E HA 0.652 5.002 4.350 0.000 0.000 0.268 49 E C -1.359 175.257 176.600 0.027 0.000 0.896 49 E CA -0.765 55.650 56.400 0.024 0.000 0.766 49 E CB 2.073 31.787 29.700 0.024 0.000 1.142 49 E HN 0.287 nan 8.360 nan 0.000 0.408 50 V N 5.163 125.101 119.914 0.039 0.000 2.446 50 V HA -0.007 4.113 4.120 0.000 0.000 0.276 50 V C 0.895 177.018 176.094 0.048 0.000 1.030 50 V CA 0.066 62.395 62.300 0.049 0.000 1.033 50 V CB 0.188 32.064 31.823 0.089 0.000 0.993 50 V HN 0.798 nan 8.190 nan 0.000 0.477 51 L N 4.465 125.711 121.223 0.037 0.000 2.607 51 L HA 0.275 4.615 4.340 0.000 0.000 0.228 51 L C 1.868 178.757 176.870 0.032 0.000 1.123 51 L CA 0.190 55.049 54.840 0.031 0.000 0.890 51 L CB -0.067 42.005 42.059 0.023 0.000 1.103 51 L HN 0.585 nan 8.230 nan 0.000 0.468 52 R N -0.700 119.825 120.500 0.042 0.000 2.871 52 R HA 0.246 4.586 4.340 0.000 0.000 0.176 52 R C 1.133 177.464 176.300 0.052 0.000 0.830 52 R CA 0.719 56.842 56.100 0.039 0.000 1.160 52 R CB -0.376 29.942 30.300 0.029 0.000 1.614 52 R HN 0.187 nan 8.270 nan 0.000 0.596 53 G N 1.277 110.127 108.800 0.083 0.000 2.393 53 G HA2 -0.121 3.839 3.960 0.000 0.000 0.268 53 G HA3 -0.121 3.839 3.960 0.000 0.000 0.268 53 G C 0.309 175.264 174.900 0.092 0.000 1.472 53 G CA 0.200 45.368 45.100 0.114 0.000 1.059 53 G HN 0.054 nan 8.290 nan 0.000 0.555 54 D N -0.856 119.603 120.400 0.099 0.000 2.347 54 D HA 0.041 4.681 4.640 0.000 0.000 0.215 54 D C 1.532 177.676 176.300 -0.260 0.000 0.976 54 D CA 0.528 54.464 54.000 -0.107 0.000 0.884 54 D CB 0.039 40.712 40.800 -0.211 0.000 0.915 54 D HN 0.224 nan 8.370 nan 0.000 0.526 55 F N 0.619 120.562 119.950 -0.010 0.000 2.664 55 F HA 0.359 4.886 4.527 0.000 0.000 0.303 55 F C 1.141 176.937 175.800 -0.006 0.000 1.092 55 F CA -0.689 57.305 58.000 -0.009 0.000 1.305 55 F CB -0.323 38.669 39.000 -0.013 0.000 1.054 55 F HN -0.241 nan 8.300 nan 0.000 0.565 56 A N 0.350 123.242 122.820 0.121 0.000 2.565 56 A HA 0.386 4.706 4.320 0.000 0.000 0.237 56 A C 1.569 179.186 177.584 0.055 0.000 1.053 56 A CA 1.120 53.203 52.037 0.076 0.000 0.755 56 A CB -0.627 18.399 19.000 0.043 0.000 0.980 56 A HN 0.939 nan 8.150 nan 0.000 0.506 57 G N 1.432 110.262 108.800 0.051 0.000 2.345 57 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 57 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 57 G C 0.206 175.134 174.900 0.047 0.000 1.058 57 G CA 0.310 45.433 45.100 0.038 0.000 0.632 57 G HN 0.878 nan 8.290 nan 0.000 0.508 58 E N 1.310 121.555 120.200 0.073 0.000 2.390 58 E HA 0.509 4.859 4.350 0.000 0.000 0.261 58 E C 0.004 176.642 176.600 0.062 0.000 1.076 58 E CA 0.183 56.631 56.400 0.079 0.000 0.905 58 E CB 0.884 30.665 29.700 0.134 0.000 0.984 58 E HN 0.514 nan 8.360 nan 0.000 0.427 59 E N -0.254 119.975 120.200 0.048 0.000 2.320 59 E HA 0.679 5.029 4.350 0.000 0.000 0.264 59 E C -0.497 176.120 176.600 0.029 0.000 0.923 59 E CA -0.799 55.621 56.400 0.033 0.000 0.796 59 E CB 2.106 31.822 29.700 0.027 0.000 1.262 59 E HN 0.576 nan 8.360 nan 0.000 0.428 60 G N 0.687 109.499 108.800 0.019 0.000 2.349 60 G HA2 0.148 4.108 3.960 0.000 0.000 0.294 60 G HA3 0.148 4.108 3.960 0.000 0.000 0.294 60 G C -1.692 173.213 174.900 0.009 0.000 1.380 60 G CA -0.786 44.323 45.100 0.014 0.000 0.811 60 G HN 0.474 nan 8.290 nan 0.000 0.519 61 E N -0.073 120.132 120.200 0.008 0.000 2.216 61 E HA 0.496 4.846 4.350 0.000 0.000 0.279 61 E C -0.235 176.369 176.600 0.007 0.000 0.997 61 E CA -0.657 55.747 56.400 0.007 0.000 0.817 61 E CB 1.622 31.327 29.700 0.008 0.000 1.096 61 E HN 0.258 nan 8.360 nan 0.000 0.393 62 V N 6.960 126.878 119.914 0.007 0.000 2.425 62 V HA -0.060 4.060 4.120 0.000 0.000 0.276 62 V C 1.143 177.244 176.094 0.013 0.000 1.017 62 V CA 0.061 62.368 62.300 0.012 0.000 1.062 62 V CB 0.224 32.052 31.823 0.009 0.000 0.997 62 V HN 0.767 nan 8.190 nan 0.000 0.476 63 I N 3.322 123.907 120.570 0.026 0.000 2.703 63 I HA 0.143 4.313 4.170 0.000 0.000 0.259 63 I C 0.883 176.989 176.117 -0.019 0.000 1.151 63 I CA 0.849 62.157 61.300 0.013 0.000 1.470 63 I CB -0.724 37.295 38.000 0.032 0.000 1.112 63 I HN 0.730 nan 8.210 nan 0.000 0.437 64 N N -0.402 118.288 118.700 -0.017 0.000 2.405 64 N HA 0.449 5.189 4.740 0.000 0.000 0.274 64 N C -1.586 173.898 175.510 -0.042 0.000 1.170 64 N CA -0.296 52.690 53.050 -0.107 0.000 0.848 64 N CB 2.439 40.700 38.487 -0.377 0.000 1.629 64 N HN -0.258 nan 8.380 nan 0.000 0.481 65 V N 2.166 122.052 119.914 -0.047 0.000 2.445 65 V HA 0.316 4.436 4.120 0.000 0.000 0.283 65 V C -1.009 175.075 176.094 -0.017 0.000 1.014 65 V CA -0.855 61.443 62.300 -0.003 0.000 0.852 65 V CB 1.205 33.036 31.823 0.014 0.000 1.021 65 V HN 0.710 nan 8.190 nan 0.000 0.435 66 D N 4.123 124.518 120.400 -0.008 0.000 2.313 66 D HA 0.306 4.946 4.640 0.000 0.000 0.239 66 D C 0.834 177.126 176.300 -0.013 0.000 1.142 66 D CA -0.232 53.758 54.000 -0.016 0.000 0.847 66 D CB 1.868 42.666 40.800 -0.003 0.000 1.082 66 D HN 0.398 nan 8.370 nan 0.000 0.480 67 L N 3.173 124.376 121.223 -0.033 0.000 2.109 67 L HA -0.090 4.250 4.340 0.000 0.000 0.207 67 L C 2.141 178.978 176.870 -0.055 0.000 1.086 67 L CA 0.543 55.347 54.840 -0.060 0.000 0.760 67 L CB -0.177 41.814 42.059 -0.114 0.000 0.910 67 L HN 0.520 nan 8.230 nan 0.000 0.437 68 D N 0.946 121.321 120.400 -0.042 0.000 2.087 68 D HA -0.228 4.412 4.640 0.000 0.000 0.192 68 D C 1.799 178.085 176.300 -0.023 0.000 0.993 68 D CA 1.567 55.547 54.000 -0.033 0.000 0.828 68 D CB 0.176 40.962 40.800 -0.024 0.000 0.968 68 D HN 0.223 nan 8.370 nan 0.000 0.448 69 K N -0.198 120.195 120.400 -0.011 0.000 2.487 69 K HA 0.266 4.586 4.320 0.000 0.000 0.192 69 K C 0.578 177.176 176.600 -0.002 0.000 1.027 69 K CA 0.519 56.804 56.287 -0.003 0.000 1.054 69 K CB 0.333 32.839 32.500 0.011 0.000 0.824 69 K HN 0.203 nan 8.250 nan 0.000 0.510 70 A N 0.918 123.734 122.820 -0.008 0.000 2.416 70 A HA -0.139 4.181 4.320 0.000 0.000 0.293 70 A C -0.234 177.355 177.584 0.008 0.000 1.452 70 A CA 0.475 52.508 52.037 -0.006 0.000 0.738 70 A CB -1.896 17.096 19.000 -0.013 0.000 1.123 70 A HN 0.068 nan 8.150 nan 0.000 0.389 71 V N 1.267 121.195 119.914 0.023 0.000 3.147 71 V HA 0.815 4.935 4.120 0.000 0.000 0.306 71 V C 0.199 176.340 176.094 0.077 0.000 1.209 71 V CA -0.179 62.144 62.300 0.037 0.000 1.023 71 V CB 2.358 34.204 31.823 0.038 0.000 1.059 71 V HN 1.174 nan 8.190 nan 0.000 0.435 72 I N -0.670 119.946 120.570 0.078 0.000 2.892 72 I HA 0.765 4.935 4.170 0.000 0.000 0.306 72 I C -1.237 174.983 176.117 0.172 0.000 1.078 72 I CA -0.726 60.648 61.300 0.124 0.000 1.032 72 I CB 2.491 40.521 38.000 0.050 0.000 1.229 72 I HN 0.588 nan 8.210 nan 0.000 0.435 73 H N 3.149 122.189 119.070 -0.050 0.000 2.511 73 H HA 0.645 5.201 4.556 0.000 0.000 0.328 73 H C -0.741 174.548 175.328 -0.065 0.000 1.044 73 H CA -0.559 55.450 56.048 -0.066 0.000 1.212 73 H CB 1.943 31.674 29.762 -0.052 0.000 1.428 73 H HN 0.415 nan 8.280 nan 0.000 0.483 74 V N 2.806 122.706 119.914 -0.023 0.000 2.547 74 V HA 0.126 4.246 4.120 0.000 0.000 0.299 74 V C 0.483 176.554 176.094 -0.039 0.000 1.040 74 V CA -1.026 61.254 62.300 -0.033 0.000 0.913 74 V CB 1.783 33.566 31.823 -0.066 0.000 0.992 74 V HN 0.768 nan 8.190 nan 0.000 0.449 75 E N 3.280 123.474 120.200 -0.010 0.000 2.465 75 E HA -0.023 4.327 4.350 0.000 0.000 0.260 75 E C 0.309 176.904 176.600 -0.009 0.000 0.980 75 E CA 0.674 57.072 56.400 -0.003 0.000 0.927 75 E CB 0.143 29.848 29.700 0.008 0.000 0.934 75 E HN 0.731 nan 8.360 nan 0.000 0.459 76 D N 1.535 121.934 120.400 -0.003 0.000 2.946 76 D HA -0.173 4.467 4.640 0.000 0.000 0.202 76 D C -0.562 175.747 176.300 0.015 0.000 1.068 76 D CA 1.006 55.019 54.000 0.020 0.000 1.011 76 D CB -1.104 39.723 40.800 0.045 0.000 1.105 76 D HN 0.246 nan 8.370 nan 0.000 0.425 77 V N 2.085 121.926 119.914 -0.122 0.000 2.276 77 V HA 0.337 4.457 4.120 0.000 0.000 0.249 77 V C 1.029 176.878 176.094 -0.407 0.000 1.160 77 V CA 0.731 62.759 62.300 -0.454 0.000 1.042 77 V CB 0.569 32.010 31.823 -0.636 0.000 1.224 77 V HN 0.319 nan 8.190 nan 0.000 0.496 78 T N 2.188 116.671 114.554 -0.117 0.000 2.888 78 T HA 0.837 5.187 4.350 0.000 0.000 0.288 78 T C -0.793 173.973 174.700 0.110 0.000 1.063 78 T CA -0.893 61.188 62.100 -0.032 0.000 1.010 78 T CB 2.073 70.949 68.868 0.014 0.000 1.214 78 T HN 0.173 nan 8.240 nan 0.000 0.533 79 L N 0.570 121.829 121.223 0.060 0.000 2.381 79 L HA 0.603 4.943 4.340 0.000 0.000 0.268 79 L C -0.512 176.388 176.870 0.051 0.000 0.997 79 L CA -1.062 53.826 54.840 0.080 0.000 0.818 79 L CB 2.229 44.320 42.059 0.053 0.000 1.310 79 L HN 0.836 nan 8.230 nan 0.000 0.416 80 E N 3.437 123.666 120.200 0.049 0.000 2.044 80 E HA 0.198 4.548 4.350 0.000 0.000 0.282 80 E C -0.653 175.962 176.600 0.025 0.000 1.031 80 E CA -0.343 56.077 56.400 0.033 0.000 0.824 80 E CB 0.608 30.325 29.700 0.029 0.000 1.076 80 E HN 0.269 nan 8.360 nan 0.000 0.395 81 K N 2.316 122.728 120.400 0.020 0.000 2.143 81 K HA 0.090 4.410 4.320 0.000 0.000 0.239 81 K C 1.007 177.615 176.600 0.014 0.000 1.048 81 K CA 0.277 56.574 56.287 0.016 0.000 0.867 81 K CB 0.457 32.965 32.500 0.014 0.000 1.088 81 K HN 0.534 nan 8.250 nan 0.000 0.510 82 T N 0.929 115.490 114.554 0.011 0.000 2.777 82 T HA -0.152 4.198 4.350 0.000 0.000 0.266 82 T C 1.293 175.998 174.700 0.009 0.000 1.040 82 T CA 1.865 63.970 62.100 0.009 0.000 1.141 82 T CB -0.401 68.472 68.868 0.008 0.000 0.868 82 T HN 0.729 nan 8.240 nan 0.000 0.444 83 D N 0.919 121.324 120.400 0.009 0.000 2.350 83 D HA 0.141 4.781 4.640 0.000 0.000 0.216 83 D C 1.579 177.885 176.300 0.009 0.000 0.968 83 D CA 1.067 55.072 54.000 0.008 0.000 0.894 83 D CB -0.617 40.188 40.800 0.008 0.000 0.909 83 D HN 0.543 nan 8.370 nan 0.000 0.520 84 G N -0.229 108.578 108.800 0.011 0.000 2.253 84 G HA2 -0.284 3.676 3.960 0.000 0.000 0.209 84 G HA3 -0.284 3.676 3.960 0.000 0.000 0.209 84 G C 0.057 174.965 174.900 0.014 0.000 0.997 84 G CA 0.004 45.111 45.100 0.012 0.000 0.640 84 G HN 0.587 nan 8.290 nan 0.000 0.496 85 E N 0.983 121.191 120.200 0.014 0.000 2.437 85 E HA 0.337 4.688 4.350 0.000 0.000 0.263 85 E C -0.132 176.479 176.600 0.019 0.000 1.030 85 E CA 0.106 56.515 56.400 0.015 0.000 0.934 85 E CB 0.290 29.998 29.700 0.014 0.000 0.943 85 E HN 0.364 nan 8.360 nan 0.000 0.444 86 E N 3.754 123.966 120.200 0.020 0.000 2.070 86 E HA 0.215 4.565 4.350 0.000 0.000 0.261 86 E C -0.887 175.725 176.600 0.020 0.000 0.926 86 E CA -0.719 55.695 56.400 0.024 0.000 0.760 86 E CB 0.906 30.622 29.700 0.027 0.000 1.133 86 E HN 0.393 nan 8.360 nan 0.000 0.420 87 V N 2.159 122.083 119.914 0.017 0.000 2.716 87 V HA 0.670 4.790 4.120 0.000 0.000 0.304 87 V C -2.301 173.780 176.094 -0.021 0.000 1.053 87 V CA -2.397 59.909 62.300 0.011 0.000 0.984 87 V CB 1.137 32.967 31.823 0.012 0.000 1.021 87 V HN 0.500 nan 8.190 nan 0.000 0.467 88 P HA 0.228 nan 4.420 nan 0.000 0.271 88 P C -0.980 176.161 177.300 -0.264 0.000 1.216 88 P CA -0.270 62.729 63.100 -0.168 0.000 0.776 88 P CB 0.922 32.529 31.700 -0.155 0.000 0.881 89 R N 4.939 125.242 120.500 -0.329 0.000 2.233 89 R HA 0.421 4.761 4.340 0.000 0.000 0.334 89 R C -2.485 173.587 176.300 -0.379 0.000 1.037 89 R CA -2.639 53.281 56.100 -0.301 0.000 0.920 89 R CB -0.843 29.273 30.300 -0.307 0.000 1.137 89 R HN 0.288 nan 8.270 nan 0.000 0.492 90 P HA -0.027 nan 4.420 nan 0.000 0.266 90 P C -0.878 176.311 177.300 -0.185 0.000 1.186 90 P CA 0.343 63.261 63.100 -0.303 0.000 0.767 90 P CB 0.498 32.098 31.700 -0.167 0.000 0.820 91 L N 1.463 122.606 121.223 -0.133 0.000 2.388 91 L HA 0.449 4.789 4.340 0.000 0.000 0.264 91 L C 0.095 176.943 176.870 -0.036 0.000 0.998 91 L CA -0.906 53.884 54.840 -0.083 0.000 0.817 91 L CB 2.090 44.092 42.059 -0.094 0.000 1.338 91 L HN 0.287 nan 8.230 nan 0.000 0.414 92 D N 0.586 120.974 120.400 -0.020 0.000 2.277 92 D HA 0.066 4.706 4.640 0.000 0.000 0.249 92 D C 1.102 177.400 176.300 -0.003 0.000 1.134 92 D CA -0.129 53.867 54.000 -0.007 0.000 0.863 92 D CB 2.061 42.859 40.800 -0.003 0.000 1.143 92 D HN 0.742 nan 8.370 nan 0.000 0.458 93 T N 0.252 114.807 114.554 0.001 0.000 2.946 93 T HA -0.197 4.153 4.350 0.000 0.000 0.271 93 T C 1.759 176.462 174.700 0.005 0.000 1.104 93 T CA 1.377 63.479 62.100 0.004 0.000 1.114 93 T CB -0.030 68.842 68.868 0.007 0.000 0.867 93 T HN 0.253 nan 8.240 nan 0.000 0.513 94 S N 1.784 117.486 115.700 0.005 0.000 2.447 94 S HA -0.042 4.428 4.470 0.000 0.000 0.233 94 S C 1.502 176.107 174.600 0.008 0.000 1.006 94 S CA 0.615 58.819 58.200 0.006 0.000 0.957 94 S CB -0.543 62.660 63.200 0.005 0.000 0.773 94 S HN 0.586 nan 8.310 nan 0.000 0.507 95 N N 0.879 119.584 118.700 0.009 0.000 2.279 95 N HA 0.271 5.011 4.740 0.000 0.000 0.226 95 N C -0.815 174.704 175.510 0.015 0.000 1.126 95 N CA 0.088 53.147 53.050 0.014 0.000 0.846 95 N CB 1.153 39.650 38.487 0.018 0.000 1.050 95 N HN 0.196 nan 8.380 nan 0.000 0.502 96 V N 0.320 120.241 119.914 0.011 0.000 3.040 96 V HA 0.453 4.573 4.120 0.000 0.000 0.312 96 V C -0.486 175.615 176.094 0.011 0.000 1.115 96 V CA -0.945 61.361 62.300 0.011 0.000 0.998 96 V CB 3.531 35.356 31.823 0.004 0.000 1.042 96 V HN 0.034 nan 8.190 nan 0.000 0.433 97 R N 2.273 122.781 120.500 0.013 0.000 2.575 97 R HA 0.671 5.011 4.340 0.000 0.000 0.293 97 R C -1.832 174.476 176.300 0.013 0.000 0.983 97 R CA -0.454 55.654 56.100 0.013 0.000 0.887 97 R CB 2.041 32.351 30.300 0.016 0.000 1.184 97 R HN 0.504 nan 8.270 nan 0.000 0.445 98 V N 4.565 124.486 119.914 0.011 0.000 2.427 98 V HA 0.079 4.199 4.120 0.000 0.000 0.268 98 V C 1.428 177.532 176.094 0.017 0.000 1.046 98 V CA 0.215 62.520 62.300 0.009 0.000 0.970 98 V CB 1.003 32.826 31.823 0.000 0.000 1.001 98 V HN 1.034 nan 8.190 nan 0.000 0.476 99 T N -0.217 114.348 114.554 0.018 0.000 3.039 99 T HA 0.112 4.462 4.350 0.000 0.000 0.250 99 T C 0.409 175.126 174.700 0.029 0.000 1.052 99 T CA 0.207 62.322 62.100 0.025 0.000 1.125 99 T CB 0.429 69.310 68.868 0.022 0.000 0.908 99 T HN 0.580 nan 8.240 nan 0.000 0.473 100 D N 0.213 120.626 120.400 0.022 0.000 2.879 100 D HA 0.446 5.086 4.640 0.000 0.000 0.236 100 D C -1.259 175.046 176.300 0.009 0.000 1.171 100 D CA -0.572 53.442 54.000 0.023 0.000 0.868 100 D CB 2.306 43.119 40.800 0.021 0.000 1.598 100 D HN 0.223 nan 8.370 nan 0.000 0.497 101 L N 2.151 123.378 121.223 0.006 0.000 2.325 101 L HA 0.349 4.689 4.340 0.000 0.000 0.278 101 L C 0.288 177.148 176.870 -0.018 0.000 1.023 101 L CA -0.888 53.937 54.840 -0.025 0.000 0.811 101 L CB 1.783 43.798 42.059 -0.074 0.000 1.249 101 L HN 0.314 nan 8.230 nan 0.000 0.431 102 D N 3.386 123.770 120.400 -0.026 0.000 2.280 102 D HA 0.254 4.894 4.640 0.000 0.000 0.243 102 D C -0.063 176.220 176.300 -0.030 0.000 1.129 102 D CA -0.128 53.860 54.000 -0.018 0.000 0.848 102 D CB 1.392 42.182 40.800 -0.017 0.000 1.107 102 D HN 0.426 nan 8.370 nan 0.000 0.471 103 L N 3.471 124.683 121.223 -0.018 0.000 3.110 103 L HA 0.205 4.545 4.340 0.000 0.000 0.266 103 L C 1.605 178.467 176.870 -0.012 0.000 1.257 103 L CA -0.225 54.602 54.840 -0.023 0.000 1.038 103 L CB 0.303 42.356 42.059 -0.010 0.000 1.395 103 L HN 0.340 nan 8.230 nan 0.000 0.566 104 E N 0.429 120.623 120.200 -0.011 0.000 2.267 104 E HA -0.183 4.167 4.350 0.000 0.000 0.197 104 E C 0.374 176.968 176.600 -0.010 0.000 0.998 104 E CA 0.769 57.165 56.400 -0.008 0.000 0.830 104 E CB 0.108 29.804 29.700 -0.007 0.000 0.751 104 E HN 0.335 nan 8.360 nan 0.000 0.491 105 D N 0.427 120.817 120.400 -0.017 0.000 2.280 105 D HA 0.015 4.655 4.640 0.000 0.000 0.243 105 D C 0.462 176.751 176.300 -0.018 0.000 1.129 105 D CA -0.003 53.985 54.000 -0.019 0.000 0.848 105 D CB 0.972 41.755 40.800 -0.027 0.000 1.107 105 D HN -0.073 nan 8.370 nan 0.000 0.471 106 E N 2.650 122.843 120.200 -0.012 0.000 2.097 106 E HA -0.240 4.110 4.350 0.000 0.000 0.196 106 E C 1.427 178.020 176.600 -0.012 0.000 1.000 106 E CA 1.278 57.673 56.400 -0.007 0.000 0.804 106 E CB 0.173 29.871 29.700 -0.004 0.000 0.740 106 E HN 0.539 nan 8.360 nan 0.000 0.454 107 K N 0.567 120.956 120.400 -0.019 0.000 2.026 107 K HA -0.141 4.179 4.320 0.000 0.000 0.208 107 K C 2.319 178.897 176.600 -0.036 0.000 1.048 107 K CA 0.965 57.238 56.287 -0.024 0.000 0.929 107 K CB -0.186 32.298 32.500 -0.027 0.000 0.713 107 K HN 0.006 nan 8.250 nan 0.000 0.439 108 R N 1.660 122.132 120.500 -0.047 0.000 2.073 108 R HA -0.197 4.143 4.340 0.000 0.000 0.234 108 R C 2.271 178.527 176.300 -0.073 0.000 1.134 108 R CA 1.837 57.897 56.100 -0.068 0.000 0.952 108 R CB -0.085 30.170 30.300 -0.075 0.000 0.850 108 R HN 0.264 nan 8.270 nan 0.000 0.433 109 E N -0.213 119.955 120.200 -0.053 0.000 2.085 109 E HA -0.219 4.131 4.350 0.000 0.000 0.194 109 E C 1.771 178.369 176.600 -0.004 0.000 0.994 109 E CA 1.293 57.672 56.400 -0.035 0.000 0.801 109 E CB -0.127 29.574 29.700 0.002 0.000 0.743 109 E HN 0.466 nan 8.360 nan 0.000 0.453 110 A N 1.393 124.212 122.820 -0.002 0.000 1.851 110 A HA -0.237 4.083 4.320 0.000 0.000 0.216 110 A C 2.220 179.808 177.584 0.007 0.000 1.195 110 A CA 1.844 53.887 52.037 0.009 0.000 0.622 110 A CB -0.665 18.336 19.000 0.001 0.000 0.831 110 A HN 0.216 nan 8.150 nan 0.000 0.444 111 R N -0.950 119.541 120.500 -0.015 0.000 2.103 111 R HA -0.104 4.236 4.340 0.000 0.000 0.242 111 R C 2.189 178.478 176.300 -0.019 0.000 1.142 111 R CA 1.526 57.614 56.100 -0.020 0.000 0.960 111 R CB -0.561 29.715 30.300 -0.040 0.000 0.858 111 R HN 0.556 nan 8.270 nan 0.000 0.439 112 L N 0.463 121.652 121.223 -0.055 0.000 2.079 112 L HA -0.244 4.096 4.340 0.000 0.000 0.210 112 L C 2.086 179.007 176.870 0.085 0.000 1.081 112 L CA 1.603 56.382 54.840 -0.103 0.000 0.752 112 L CB -0.155 41.697 42.059 -0.345 0.000 0.896 112 L HN 0.301 nan 8.230 nan 0.000 0.433 113 E N -0.753 119.531 120.200 0.141 0.000 2.060 113 E HA -0.052 4.298 4.350 0.000 0.000 0.189 113 E C 1.010 177.671 176.600 0.102 0.000 0.974 113 E CA 0.509 57.027 56.400 0.197 0.000 0.808 113 E CB 0.133 29.933 29.700 0.166 0.000 0.768 113 E HN 0.440 nan 8.360 nan 0.000 0.453 114 S N 1.377 117.113 115.700 0.060 0.000 2.554 114 S HA -0.135 4.335 4.470 0.000 0.000 0.290 114 S C 0.786 175.410 174.600 0.040 0.000 1.309 114 S CA 0.380 58.603 58.200 0.038 0.000 1.047 114 S CB 0.689 63.903 63.200 0.023 0.000 0.828 114 S HN 0.370 nan 8.310 nan 0.000 0.509 115 E N -0.003 120.215 120.200 0.030 0.000 2.474 115 E HA 0.112 4.462 4.350 0.000 0.000 0.195 115 E C 0.044 176.656 176.600 0.020 0.000 1.039 115 E CA -0.005 56.411 56.400 0.027 0.000 0.881 115 E CB 0.063 29.776 29.700 0.021 0.000 0.970 115 E HN 0.662 nan 8.360 nan 0.000 0.486 116 D N 0.409 120.819 120.400 0.017 0.000 2.398 116 D HA 0.096 4.736 4.640 0.000 0.000 0.210 116 D C -0.396 175.910 176.300 0.011 0.000 1.094 116 D CA 0.252 54.259 54.000 0.012 0.000 0.839 116 D CB 0.541 41.347 40.800 0.010 0.000 0.963 116 D HN 0.146 nan 8.370 nan 0.000 0.506 117 D N 0.238 120.645 120.400 0.011 0.000 2.661 117 D HA 0.202 4.842 4.640 0.000 0.000 0.228 117 D C -0.997 175.305 176.300 0.004 0.000 1.183 117 D CA -0.374 53.629 54.000 0.005 0.000 0.844 117 D CB 2.402 43.203 40.800 0.001 0.000 1.555 117 D HN -0.114 nan 8.370 nan 0.000 0.453 118 S N 0.577 116.275 115.700 -0.004 0.000 2.503 118 S HA 0.901 5.371 4.470 0.000 0.000 0.301 118 S C -0.321 174.262 174.600 -0.029 0.000 1.087 118 S CA -0.726 57.468 58.200 -0.010 0.000 1.042 118 S CB 1.960 65.158 63.200 -0.004 0.000 1.043 118 S HN 0.577 nan 8.310 nan 0.000 0.489 119 A N 0.000 122.792 122.820 -0.047 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.994 52.037 -0.071 0.000 0.836 119 A CB 0.000 18.942 19.000 -0.098 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486