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 2j9e_1_C DATA FIRST_RESID -1 DATA SEQUENCE GSMKKVEAII RPEKLEIVKK ALSDAGYVGM TVSEVKGRGV QGGIVERYRG DATA SEQUENCE REYIVDLIPK VKIELVVKEE DVDNVIDIIC ENARTGNPGD GKIFVIPVER DATA SEQUENCE VVRVRTKEEG KEALLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.946 3.960 -0.023 0.000 0.244 -1 G C 0.000 174.906 174.900 0.009 0.000 0.946 -1 G CA 0.000 45.105 45.100 0.007 0.000 0.502 0 S N -1.117 114.589 115.700 0.010 0.000 2.406 0 S HA 0.207 4.663 4.470 -0.023 0.000 0.224 0 S C 1.042 175.651 174.600 0.015 0.000 1.030 0 S CA 0.805 59.013 58.200 0.012 0.000 0.958 0 S CB -0.306 62.902 63.200 0.012 0.000 0.811 0 S HN 0.396 nan 8.310 nan 0.000 0.489 1 M N 1.780 121.389 119.600 0.014 0.000 2.598 1 M HA 0.561 5.027 4.480 -0.023 0.000 0.317 1 M C -0.837 175.471 176.300 0.013 0.000 1.179 1 M CA -0.502 54.808 55.300 0.016 0.000 0.936 1 M CB 1.789 34.399 32.600 0.017 0.000 1.713 1 M HN -0.133 nan 8.290 nan 0.000 0.460 2 K N 1.377 121.784 120.400 0.012 0.000 2.469 2 K HA 0.460 4.766 4.320 -0.023 0.000 0.254 2 K C -1.074 175.531 176.600 0.007 0.000 0.939 2 K CA -0.719 55.574 56.287 0.009 0.000 0.812 2 K CB 2.951 35.454 32.500 0.006 0.000 1.301 2 K HN 0.582 nan 8.250 nan 0.000 0.433 3 K N 1.828 122.235 120.400 0.011 0.000 2.234 3 K HA 0.292 4.598 4.320 -0.023 0.000 0.277 3 K C -0.836 175.773 176.600 0.014 0.000 1.038 3 K CA -0.513 55.781 56.287 0.012 0.000 0.888 3 K CB 0.969 33.481 32.500 0.020 0.000 1.091 3 K HN 0.264 nan 8.250 nan 0.000 0.467 4 V N 4.856 124.766 119.914 -0.006 0.000 2.368 4 V HA 0.139 4.245 4.120 -0.023 0.000 0.266 4 V C -0.068 176.023 176.094 -0.005 0.000 1.045 4 V CA -0.444 61.845 62.300 -0.018 0.000 0.899 4 V CB 0.876 32.660 31.823 -0.066 0.000 1.006 4 V HN 0.814 nan 8.190 nan 0.000 0.470 5 E N 4.460 124.679 120.200 0.031 0.000 2.073 5 E HA 0.634 4.970 4.350 -0.023 0.000 0.269 5 E C -0.448 176.141 176.600 -0.018 0.000 0.917 5 E CA -0.565 55.868 56.400 0.055 0.000 0.757 5 E CB 1.180 30.978 29.700 0.162 0.000 1.111 5 E HN 0.780 nan 8.360 nan 0.000 0.410 6 A N 6.141 128.928 122.820 -0.055 0.000 2.271 6 A HA 0.487 4.793 4.320 -0.023 0.000 0.317 6 A C -0.674 176.859 177.584 -0.085 0.000 1.245 6 A CA -0.758 51.210 52.037 -0.116 0.000 0.857 6 A CB 0.556 19.497 19.000 -0.099 0.000 1.175 6 A HN 0.584 nan 8.150 nan 0.000 0.512 7 I N 4.568 125.065 120.570 -0.120 0.000 2.339 7 I HA 0.465 4.622 4.170 -0.023 0.000 0.290 7 I C 0.162 176.233 176.117 -0.078 0.000 0.994 7 I CA -0.180 61.079 61.300 -0.068 0.000 1.191 7 I CB 0.386 38.363 38.000 -0.039 0.000 1.343 7 I HN 0.735 nan 8.210 nan 0.000 0.458 8 I N 3.250 123.788 120.570 -0.053 0.000 3.343 8 I HA 0.631 4.787 4.170 -0.023 0.000 0.315 8 I C -0.190 175.909 176.117 -0.029 0.000 1.153 8 I CA -1.392 59.881 61.300 -0.045 0.000 0.952 8 I CB 1.867 39.842 38.000 -0.041 0.000 1.287 8 I HN 0.327 nan 8.210 nan 0.000 0.472 9 R N 1.576 122.067 120.500 -0.015 0.000 2.543 9 R HA 0.240 4.566 4.340 -0.023 0.000 0.277 9 R C -1.857 174.456 176.300 0.022 0.000 1.074 9 R CA -1.143 54.964 56.100 0.012 0.000 1.076 9 R CB 0.332 30.648 30.300 0.027 0.000 0.993 9 R HN 0.451 nan 8.270 nan 0.000 0.459 10 P HA -0.235 nan 4.420 nan 0.000 0.216 10 P C 0.684 178.007 177.300 0.039 0.000 1.150 10 P CA 1.267 64.395 63.100 0.047 0.000 0.837 10 P CB 0.132 31.882 31.700 0.085 0.000 0.786 11 E N -0.372 119.854 120.200 0.042 0.000 2.409 11 E HA -0.136 4.200 4.350 -0.023 0.000 0.198 11 E C 1.067 177.673 176.600 0.010 0.000 1.024 11 E CA 0.957 57.368 56.400 0.019 0.000 0.861 11 E CB -0.496 29.209 29.700 0.008 0.000 0.788 11 E HN 0.218 nan 8.360 nan 0.000 0.521 12 K N 0.494 120.900 120.400 0.009 0.000 2.358 12 K HA 0.128 4.435 4.320 -0.023 0.000 0.197 12 K C 1.762 178.362 176.600 -0.000 0.000 1.025 12 K CA -0.159 56.128 56.287 0.001 0.000 1.104 12 K CB 0.112 32.610 32.500 -0.004 0.000 0.855 12 K HN 0.120 nan 8.250 nan 0.000 0.531 13 L N 1.907 123.132 121.223 0.004 0.000 2.017 13 L HA -0.141 4.186 4.340 -0.023 0.000 0.208 13 L C 1.897 178.770 176.870 0.004 0.000 1.073 13 L CA 1.997 56.838 54.840 0.002 0.000 0.745 13 L CB -0.179 41.883 42.059 0.006 0.000 0.894 13 L HN 0.044 nan 8.230 nan 0.000 0.432 14 E N -0.412 119.791 120.200 0.005 0.000 2.077 14 E HA -0.212 4.124 4.350 -0.023 0.000 0.193 14 E C 2.230 178.833 176.600 0.006 0.000 0.989 14 E CA 1.522 57.926 56.400 0.006 0.000 0.800 14 E CB -0.435 29.268 29.700 0.006 0.000 0.746 14 E HN 0.529 nan 8.360 nan 0.000 0.452 15 I N 0.575 121.147 120.570 0.004 0.000 2.353 15 I HA -0.178 3.979 4.170 -0.023 0.000 0.248 15 I C 2.142 178.262 176.117 0.005 0.000 1.119 15 I CA 0.779 62.082 61.300 0.004 0.000 1.417 15 I CB -0.115 37.886 38.000 0.001 0.000 1.078 15 I HN -0.169 nan 8.210 nan 0.000 0.421 16 V N 0.848 120.762 119.914 0.001 0.000 2.358 16 V HA -0.267 3.839 4.120 -0.023 0.000 0.246 16 V C 2.544 178.643 176.094 0.007 0.000 1.047 16 V CA 2.079 64.378 62.300 -0.001 0.000 1.035 16 V CB -0.828 30.988 31.823 -0.012 0.000 0.658 16 V HN 0.444 nan 8.190 nan 0.000 0.452 17 K N 0.519 120.925 120.400 0.009 0.000 2.057 17 K HA -0.252 4.054 4.320 -0.023 0.000 0.207 17 K C 2.252 178.868 176.600 0.026 0.000 1.049 17 K CA 1.915 58.212 56.287 0.018 0.000 0.931 17 K CB -0.150 32.359 32.500 0.014 0.000 0.714 17 K HN 0.381 nan 8.250 nan 0.000 0.440 18 K N 0.090 120.502 120.400 0.020 0.000 2.026 18 K HA -0.116 4.191 4.320 -0.023 0.000 0.208 18 K C 1.980 178.597 176.600 0.029 0.000 1.048 18 K CA 1.263 57.562 56.287 0.021 0.000 0.929 18 K CB -0.225 32.283 32.500 0.014 0.000 0.713 18 K HN 0.232 nan 8.250 nan 0.000 0.439 19 A N 1.220 124.056 122.820 0.028 0.000 1.908 19 A HA -0.155 4.151 4.320 -0.023 0.000 0.218 19 A C 2.132 179.756 177.584 0.067 0.000 1.181 19 A CA 1.485 53.544 52.037 0.036 0.000 0.627 19 A CB -0.672 18.343 19.000 0.025 0.000 0.818 19 A HN 0.336 nan 8.150 nan 0.000 0.445 20 L N -0.996 120.273 121.223 0.077 0.000 2.027 20 L HA -0.142 4.185 4.340 -0.023 0.000 0.206 20 L C 2.951 179.924 176.870 0.172 0.000 1.074 20 L CA 1.502 56.432 54.840 0.150 0.000 0.745 20 L CB -0.460 41.657 42.059 0.097 0.000 0.898 20 L HN 0.503 nan 8.230 nan 0.000 0.433 21 S N -0.238 115.519 115.700 0.093 0.000 2.370 21 S HA -0.218 4.238 4.470 -0.023 0.000 0.226 21 S C 1.614 176.230 174.600 0.028 0.000 1.033 21 S CA 1.751 59.984 58.200 0.056 0.000 1.011 21 S CB -0.243 62.978 63.200 0.035 0.000 0.852 21 S HN 0.393 nan 8.310 nan 0.000 0.457 22 D N 1.113 121.532 120.400 0.031 0.000 2.219 22 D HA 0.072 4.698 4.640 -0.023 0.000 0.205 22 D C 1.647 177.950 176.300 0.005 0.000 0.970 22 D CA 1.101 55.109 54.000 0.014 0.000 0.851 22 D CB -0.332 40.478 40.800 0.017 0.000 0.943 22 D HN 0.495 nan 8.370 nan 0.000 0.488 23 A N -0.624 122.215 122.820 0.032 0.000 2.307 23 A HA 0.486 4.792 4.320 -0.023 0.000 0.218 23 A C 1.639 179.119 177.584 -0.174 0.000 1.228 23 A CA 0.771 52.817 52.037 0.015 0.000 0.857 23 A CB -0.093 18.999 19.000 0.154 0.000 0.897 23 A HN 0.204 nan 8.150 nan 0.000 0.495 24 G N -1.987 106.702 108.800 -0.185 0.000 2.157 24 G HA2 -0.266 3.680 3.960 -0.023 0.000 0.239 24 G HA3 -0.266 3.680 3.960 -0.023 0.000 0.239 24 G C -0.166 174.471 174.900 -0.438 0.000 0.982 24 G CA 0.164 45.075 45.100 -0.315 0.000 0.650 24 G HN 0.476 nan 8.290 nan 0.000 0.527 25 Y N 0.719 121.018 120.300 -0.002 0.000 2.595 25 Y HA 0.446 4.985 4.550 -0.019 0.000 0.336 25 Y C 1.564 177.463 175.900 -0.001 0.000 0.996 25 Y CA -0.323 57.776 58.100 -0.001 0.000 1.260 25 Y CB 1.232 39.691 38.460 -0.002 0.000 1.108 25 Y HN 0.263 nan 8.280 nan 0.000 0.509 26 V N -0.093 119.877 119.914 0.094 0.000 2.672 26 V HA 0.341 4.447 4.120 -0.023 0.000 0.242 26 V C 1.154 177.285 176.094 0.061 0.000 1.059 26 V CA 0.620 62.956 62.300 0.060 0.000 1.081 26 V CB -0.534 31.303 31.823 0.024 0.000 0.752 26 V HN 0.688 nan 8.190 nan 0.000 0.472 27 G N 3.220 112.059 108.800 0.066 0.000 2.354 27 G HA2 0.564 4.510 3.960 -0.023 0.000 0.266 27 G HA3 0.564 4.510 3.960 -0.023 0.000 0.266 27 G C -0.387 174.543 174.900 0.050 0.000 1.242 27 G CA 0.007 45.137 45.100 0.050 0.000 0.923 27 G HN 0.751 nan 8.290 nan 0.000 0.476 28 M N 0.599 120.220 119.600 0.034 0.000 2.603 28 M HA 0.562 5.029 4.480 -0.023 0.000 0.275 28 M C -1.318 174.992 176.300 0.018 0.000 1.226 28 M CA -0.846 54.469 55.300 0.025 0.000 0.870 28 M CB 1.982 34.596 32.600 0.022 0.000 1.716 28 M HN 0.182 nan 8.290 nan 0.000 0.482 29 T N 1.679 116.241 114.554 0.013 0.000 2.812 29 T HA 0.685 5.022 4.350 -0.023 0.000 0.282 29 T C -0.902 173.803 174.700 0.009 0.000 0.990 29 T CA -0.528 61.578 62.100 0.011 0.000 0.960 29 T CB 2.030 70.905 68.868 0.012 0.000 0.948 29 T HN 0.512 nan 8.240 nan 0.000 0.438 30 V N 2.946 122.865 119.914 0.008 0.000 2.540 30 V HA 0.686 4.793 4.120 -0.023 0.000 0.302 30 V C -0.248 175.850 176.094 0.007 0.000 1.035 30 V CA -0.669 61.635 62.300 0.006 0.000 0.873 30 V CB 2.041 33.867 31.823 0.006 0.000 0.992 30 V HN 0.969 nan 8.190 nan 0.000 0.428 31 S N 2.847 118.550 115.700 0.006 0.000 2.542 31 S HA 0.550 5.006 4.470 -0.023 0.000 0.293 31 S C -0.949 173.652 174.600 0.002 0.000 1.089 31 S CA -0.884 57.319 58.200 0.005 0.000 0.961 31 S CB 1.943 65.147 63.200 0.007 0.000 1.062 31 S HN 0.703 nan 8.310 nan 0.000 0.483 32 E N 2.108 122.309 120.200 0.001 0.000 2.200 32 E HA 0.504 4.840 4.350 -0.023 0.000 0.283 32 E C -0.086 176.509 176.600 -0.009 0.000 1.015 32 E CA -0.399 55.998 56.400 -0.005 0.000 0.819 32 E CB 1.493 31.192 29.700 -0.001 0.000 1.081 32 E HN 0.507 nan 8.360 nan 0.000 0.397 33 V N -0.336 119.566 119.914 -0.019 0.000 3.156 33 V HA 0.674 4.780 4.120 -0.023 0.000 0.310 33 V C -0.722 175.345 176.094 -0.046 0.000 1.234 33 V CA -1.040 61.247 62.300 -0.021 0.000 1.065 33 V CB 2.430 34.248 31.823 -0.008 0.000 1.088 33 V HN 0.473 nan 8.190 nan 0.000 0.451 34 K N -0.270 120.105 120.400 -0.043 0.000 2.477 34 K HA 0.855 5.161 4.320 -0.023 0.000 0.255 34 K C -0.486 176.087 176.600 -0.045 0.000 0.952 34 K CA -0.219 56.028 56.287 -0.067 0.000 0.826 34 K CB 2.436 34.905 32.500 -0.052 0.000 1.331 34 K HN 1.388 nan 8.250 nan 0.000 0.437 35 G N 1.010 109.774 108.800 -0.060 0.000 2.608 35 G HA2 0.558 4.504 3.960 -0.023 0.000 0.291 35 G HA3 0.558 4.504 3.960 -0.023 0.000 0.291 35 G C -1.571 173.313 174.900 -0.027 0.000 1.425 35 G CA -0.735 44.349 45.100 -0.027 0.000 0.787 35 G HN 0.404 nan 8.290 nan 0.000 0.484 36 R N -1.074 119.426 120.500 -0.000 0.000 2.771 36 R HA 0.669 4.995 4.340 -0.023 0.000 0.274 36 R C 0.271 176.583 176.300 0.020 0.000 0.987 36 R CA -0.510 55.595 56.100 0.007 0.000 0.908 36 R CB 2.337 32.650 30.300 0.021 0.000 1.213 36 R HN 0.772 nan 8.270 nan 0.000 0.468 37 G N 0.387 109.199 108.800 0.019 0.000 2.773 37 G HA2 0.422 4.369 3.960 -0.023 0.000 0.186 37 G HA3 0.422 4.369 3.960 -0.023 0.000 0.186 37 G C -0.055 174.862 174.900 0.028 0.000 1.411 37 G CA -0.371 44.746 45.100 0.028 0.000 1.054 37 G HN 0.408 nan 8.290 nan 0.000 0.579 38 V N -0.749 119.181 119.914 0.027 0.000 3.051 38 V HA 0.449 4.556 4.120 -0.023 0.000 0.306 38 V C 0.298 176.404 176.094 0.021 0.000 1.083 38 V CA -0.524 61.790 62.300 0.024 0.000 1.104 38 V CB 0.774 32.610 31.823 0.022 0.000 1.027 38 V HN 0.920 nan 8.190 nan 0.000 0.483 39 Q N 2.420 122.231 119.800 0.020 0.000 2.317 39 Q HA 0.678 5.005 4.340 -0.023 0.000 0.229 39 Q C 0.343 176.353 176.000 0.017 0.000 0.984 39 Q CA -0.119 55.696 55.803 0.019 0.000 0.911 39 Q CB 0.938 29.686 28.738 0.017 0.000 1.217 39 Q HN 2.130 nan 8.270 nan 0.000 0.501 40 G N -0.941 107.869 108.800 0.018 0.000 2.756 40 G HA2 0.294 4.241 3.960 -0.023 0.000 0.678 40 G HA3 0.294 4.241 3.960 -0.023 0.000 0.678 40 G C 0.300 175.209 174.900 0.016 0.000 1.349 40 G CA -0.331 44.779 45.100 0.016 0.000 0.847 40 G HN 1.794 nan 8.290 nan 0.000 0.548 41 G N -1.129 107.680 108.800 0.014 0.000 2.598 41 G HA2 0.098 4.045 3.960 -0.023 0.000 0.244 41 G HA3 0.098 4.045 3.960 -0.023 0.000 0.244 41 G C 0.393 175.303 174.900 0.017 0.000 1.302 41 G CA 0.175 45.283 45.100 0.014 0.000 0.903 41 G HN 1.810 nan 8.290 nan 0.000 0.575 42 I N 0.536 121.116 120.570 0.017 0.000 2.618 42 I HA 0.205 4.362 4.170 -0.023 0.000 0.284 42 I C 1.241 177.374 176.117 0.027 0.000 1.146 42 I CA -0.244 61.068 61.300 0.020 0.000 1.425 42 I CB 0.799 38.810 38.000 0.017 0.000 1.383 42 I HN 0.393 nan 8.210 nan 0.000 0.562 43 V N 6.481 126.415 119.914 0.034 0.000 2.637 43 V HA -0.008 4.099 4.120 -0.023 0.000 0.296 43 V C 0.601 176.731 176.094 0.059 0.000 1.046 43 V CA -0.255 62.074 62.300 0.048 0.000 1.066 43 V CB 0.981 32.836 31.823 0.052 0.000 0.968 43 V HN 0.730 nan 8.190 nan 0.000 0.483 44 E N 4.591 124.833 120.200 0.070 0.000 2.373 44 E HA 0.243 4.579 4.350 -0.023 0.000 0.267 44 E C -0.048 176.621 176.600 0.115 0.000 1.032 44 E CA -0.390 56.052 56.400 0.070 0.000 0.889 44 E CB 0.638 30.366 29.700 0.046 0.000 0.984 44 E HN 0.549 nan 8.360 nan 0.000 0.425 45 R N 3.478 124.036 120.500 0.097 0.000 2.562 45 R HA 0.288 4.614 4.340 -0.023 0.000 0.298 45 R C -1.828 174.544 176.300 0.121 0.000 0.961 45 R CA -0.710 55.469 56.100 0.132 0.000 0.881 45 R CB 1.031 31.379 30.300 0.081 0.000 1.159 45 R HN 0.556 nan 8.270 nan 0.000 0.450 46 Y N 3.329 123.623 120.300 -0.010 0.000 2.346 46 Y HA 0.276 4.810 4.550 -0.028 0.000 0.332 46 Y C -0.316 175.594 175.900 0.017 0.000 0.985 46 Y CA -0.757 57.270 58.100 -0.122 0.000 1.112 46 Y CB 1.143 39.301 38.460 -0.505 0.000 1.170 46 Y HN 0.762 nan 8.280 nan 0.000 0.447 47 R N 4.416 124.546 120.500 -0.617 0.000 3.405 47 R HA -0.256 4.070 4.340 -0.023 0.000 0.258 47 R C 1.020 177.241 176.300 -0.131 0.000 1.030 47 R CA 1.192 57.043 56.100 -0.414 0.000 0.691 47 R CB -1.765 28.212 30.300 -0.539 0.000 1.093 47 R HN 1.411 nan 8.270 nan 0.000 0.448 48 G N -0.767 107.995 108.800 -0.063 0.000 2.241 48 G HA2 -0.347 3.599 3.960 -0.023 0.000 0.244 48 G HA3 -0.347 3.599 3.960 -0.023 0.000 0.244 48 G C 0.151 175.083 174.900 0.053 0.000 0.998 48 G CA 0.423 45.521 45.100 -0.003 0.000 0.621 48 G HN 0.384 nan 8.290 nan 0.000 0.519 49 R N 0.878 121.452 120.500 0.124 0.000 2.532 49 R HA 0.500 4.826 4.340 -0.023 0.000 0.295 49 R C -0.417 176.041 176.300 0.263 0.000 0.968 49 R CA -0.719 55.480 56.100 0.165 0.000 0.916 49 R CB 1.401 31.804 30.300 0.171 0.000 1.124 49 R HN 0.369 nan 8.270 nan 0.000 0.463 50 E N 1.961 122.258 120.200 0.162 0.000 2.289 50 E HA 0.064 4.401 4.350 -0.023 0.000 0.278 50 E C -0.954 175.764 176.600 0.198 0.000 1.032 50 E CA 0.044 56.554 56.400 0.184 0.000 0.854 50 E CB 0.700 30.454 29.700 0.090 0.000 1.046 50 E HN 0.346 nan 8.360 nan 0.000 0.409 51 Y N 3.206 123.535 120.300 0.048 0.000 2.841 51 Y HA 0.189 4.728 4.550 -0.018 0.000 0.329 51 Y C 0.933 176.846 175.900 0.023 0.000 1.062 51 Y CA -0.359 57.763 58.100 0.037 0.000 1.281 51 Y CB 0.061 38.543 38.460 0.037 0.000 1.147 51 Y HN 0.548 nan 8.280 nan 0.000 0.521 52 I N 0.695 121.309 120.570 0.073 0.000 2.353 52 I HA -0.166 3.991 4.170 -0.023 0.000 0.248 52 I C 1.682 177.829 176.117 0.050 0.000 1.119 52 I CA 1.202 62.533 61.300 0.052 0.000 1.417 52 I CB 0.172 38.182 38.000 0.018 0.000 1.078 52 I HN 0.463 nan 8.210 nan 0.000 0.421 53 V N -1.197 118.741 119.914 0.039 0.000 3.305 53 V HA 0.149 4.256 4.120 -0.023 0.000 0.247 53 V C 0.048 176.174 176.094 0.054 0.000 1.426 53 V CA 0.061 62.382 62.300 0.035 0.000 1.162 53 V CB 0.402 32.230 31.823 0.009 0.000 0.961 53 V HN 0.103 nan 8.190 nan 0.000 0.449 54 D N 1.236 121.674 120.400 0.064 0.000 2.362 54 D HA 0.313 4.939 4.640 -0.023 0.000 0.242 54 D C 0.087 176.501 176.300 0.190 0.000 1.132 54 D CA 0.154 54.214 54.000 0.099 0.000 0.907 54 D CB 0.854 41.681 40.800 0.046 0.000 1.195 54 D HN 0.257 nan 8.370 nan 0.000 0.429 55 L N 1.262 122.556 121.223 0.118 0.000 2.456 55 L HA 0.168 4.494 4.340 -0.023 0.000 0.272 55 L C 0.345 177.240 176.870 0.041 0.000 1.189 55 L CA 0.058 54.935 54.840 0.061 0.000 0.846 55 L CB 0.176 42.246 42.059 0.020 0.000 1.111 55 L HN 0.160 nan 8.230 nan 0.000 0.475 56 I N 3.545 124.036 120.570 -0.132 0.000 2.404 56 I HA 0.324 4.481 4.170 -0.023 0.000 0.293 56 I C -2.201 173.649 176.117 -0.444 0.000 0.992 56 I CA -2.205 58.826 61.300 -0.449 0.000 1.149 56 I CB 1.694 39.402 38.000 -0.487 0.000 1.315 56 I HN 0.311 nan 8.210 nan 0.000 0.446 57 P HA 0.090 nan 4.420 nan 0.000 0.264 57 P C -1.026 176.073 177.300 -0.335 0.000 1.193 57 P CA 0.067 62.896 63.100 -0.451 0.000 0.763 57 P CB 0.477 31.873 31.700 -0.507 0.000 0.810 58 K N 1.400 121.700 120.400 -0.167 0.000 2.466 58 K HA 0.645 4.952 4.320 -0.023 0.000 0.260 58 K C -0.910 175.661 176.600 -0.049 0.000 1.011 58 K CA -0.925 55.306 56.287 -0.094 0.000 0.871 58 K CB 1.999 34.453 32.500 -0.078 0.000 1.404 58 K HN 0.216 nan 8.250 nan 0.000 0.450 59 V N -1.857 118.040 119.914 -0.029 0.000 2.604 59 V HA 0.574 4.680 4.120 -0.023 0.000 0.305 59 V C -0.331 175.754 176.094 -0.014 0.000 1.043 59 V CA -0.929 61.361 62.300 -0.015 0.000 0.888 59 V CB 1.796 33.615 31.823 -0.006 0.000 0.995 59 V HN 0.677 nan 8.190 nan 0.000 0.429 60 K N 4.254 124.651 120.400 -0.005 0.000 2.213 60 K HA 0.675 4.982 4.320 -0.023 0.000 0.270 60 K C -1.327 175.273 176.600 -0.001 0.000 1.002 60 K CA -0.710 55.578 56.287 0.001 0.000 0.868 60 K CB 1.436 33.946 32.500 0.017 0.000 1.093 60 K HN 0.860 nan 8.250 nan 0.000 0.454 61 I N 3.899 124.464 120.570 -0.008 0.000 2.378 61 I HA 0.211 4.368 4.170 -0.023 0.000 0.291 61 I C -0.495 175.618 176.117 -0.007 0.000 0.992 61 I CA -0.674 60.621 61.300 -0.009 0.000 1.154 61 I CB 1.894 39.883 38.000 -0.019 0.000 1.315 61 I HN 0.595 nan 8.210 nan 0.000 0.448 62 E N 7.683 127.884 120.200 0.001 0.000 2.158 62 E HA 0.600 4.936 4.350 -0.023 0.000 0.271 62 E C -1.242 175.357 176.600 -0.001 0.000 0.911 62 E CA -0.679 55.723 56.400 0.004 0.000 0.767 62 E CB 2.202 31.910 29.700 0.014 0.000 1.120 62 E HN 0.426 nan 8.360 nan 0.000 0.405 63 L N -0.265 120.951 121.223 -0.012 0.000 2.438 63 L HA 0.679 5.006 4.340 -0.023 0.000 0.270 63 L C -0.836 176.027 176.870 -0.011 0.000 0.972 63 L CA -1.301 53.532 54.840 -0.011 0.000 0.831 63 L CB 1.361 43.406 42.059 -0.024 0.000 1.273 63 L HN 0.159 nan 8.230 nan 0.000 0.405 64 V N 3.996 123.915 119.914 0.009 0.000 2.432 64 V HA 0.633 4.739 4.120 -0.023 0.000 0.275 64 V C 0.380 176.491 176.094 0.028 0.000 1.043 64 V CA -0.241 62.067 62.300 0.014 0.000 0.925 64 V CB 1.449 33.283 31.823 0.018 0.000 0.985 64 V HN 0.692 nan 8.190 nan 0.000 0.466 65 V N 2.278 122.205 119.914 0.022 0.000 3.159 65 V HA 0.646 4.752 4.120 -0.023 0.000 0.308 65 V C -0.432 175.687 176.094 0.043 0.000 1.190 65 V CA -1.483 60.846 62.300 0.048 0.000 1.037 65 V CB 1.976 33.814 31.823 0.025 0.000 1.060 65 V HN 0.695 nan 8.190 nan 0.000 0.437 66 K N 1.002 121.439 120.400 0.062 0.000 2.414 66 K HA 0.120 4.426 4.320 -0.023 0.000 0.272 66 K C 1.300 177.921 176.600 0.036 0.000 0.993 66 K CA 0.729 57.044 56.287 0.046 0.000 0.964 66 K CB 0.990 33.522 32.500 0.053 0.000 0.925 66 K HN 0.982 nan 8.250 nan 0.000 0.487 67 E N 1.788 122.003 120.200 0.025 0.000 2.160 67 E HA -0.265 4.071 4.350 -0.023 0.000 0.195 67 E C 0.833 177.445 176.600 0.019 0.000 0.991 67 E CA 1.910 58.320 56.400 0.017 0.000 0.810 67 E CB -0.092 29.617 29.700 0.014 0.000 0.742 67 E HN 0.634 nan 8.360 nan 0.000 0.466 68 E N 0.800 121.016 120.200 0.028 0.000 2.409 68 E HA -0.115 4.221 4.350 -0.023 0.000 0.198 68 E C 1.006 177.632 176.600 0.044 0.000 1.024 68 E CA 1.215 57.633 56.400 0.030 0.000 0.861 68 E CB -0.060 29.658 29.700 0.029 0.000 0.788 68 E HN 0.360 nan 8.360 nan 0.000 0.521 69 D N 0.087 120.521 120.400 0.057 0.000 2.360 69 D HA 0.051 4.678 4.640 -0.023 0.000 0.210 69 D C 1.479 177.776 176.300 -0.004 0.000 1.047 69 D CA 0.145 54.197 54.000 0.085 0.000 0.854 69 D CB 0.624 41.536 40.800 0.188 0.000 0.936 69 D HN 0.101 nan 8.370 nan 0.000 0.514 70 V N 1.535 121.439 119.914 -0.018 0.000 2.295 70 V HA -0.234 3.873 4.120 -0.023 0.000 0.246 70 V C 1.957 178.019 176.094 -0.054 0.000 1.049 70 V CA 1.658 63.928 62.300 -0.051 0.000 1.024 70 V CB -0.286 31.520 31.823 -0.029 0.000 0.648 70 V HN 0.047 nan 8.190 nan 0.000 0.447 71 D N 0.063 120.448 120.400 -0.025 0.000 2.104 71 D HA -0.184 4.443 4.640 -0.023 0.000 0.194 71 D C 2.073 178.357 176.300 -0.026 0.000 0.994 71 D CA 1.662 55.649 54.000 -0.021 0.000 0.830 71 D CB -0.489 40.308 40.800 -0.004 0.000 0.959 71 D HN 0.430 nan 8.370 nan 0.000 0.452 72 N N 0.129 118.823 118.700 -0.010 0.000 2.084 72 N HA -0.134 4.592 4.740 -0.023 0.000 0.190 72 N C 1.736 177.211 175.510 -0.058 0.000 1.030 72 N CA 0.979 54.034 53.050 0.009 0.000 0.849 72 N CB -0.234 38.309 38.487 0.093 0.000 1.012 72 N HN -0.029 nan 8.380 nan 0.000 0.423 73 V N 0.987 120.794 119.914 -0.180 0.000 2.295 73 V HA -0.207 3.899 4.120 -0.023 0.000 0.246 73 V C 2.286 178.283 176.094 -0.162 0.000 1.049 73 V CA 1.505 63.627 62.300 -0.297 0.000 1.024 73 V CB -0.490 31.069 31.823 -0.440 0.000 0.648 73 V HN 0.345 nan 8.190 nan 0.000 0.447 74 I N 0.110 120.609 120.570 -0.117 0.000 2.226 74 I HA -0.238 3.919 4.170 -0.023 0.000 0.245 74 I C 2.278 178.356 176.117 -0.066 0.000 1.100 74 I CA 1.643 62.891 61.300 -0.088 0.000 1.374 74 I CB -0.505 37.452 38.000 -0.071 0.000 1.057 74 I HN 0.332 nan 8.210 nan 0.000 0.413 75 D N 0.903 121.274 120.400 -0.049 0.000 2.144 75 D HA -0.117 4.510 4.640 -0.023 0.000 0.200 75 D C 2.233 178.518 176.300 -0.026 0.000 0.978 75 D CA 1.287 55.269 54.000 -0.030 0.000 0.833 75 D CB -0.157 40.634 40.800 -0.015 0.000 0.961 75 D HN 0.340 nan 8.370 nan 0.000 0.470 76 I N 0.567 121.121 120.570 -0.027 0.000 2.202 76 I HA -0.214 3.943 4.170 -0.023 0.000 0.242 76 I C 2.366 178.467 176.117 -0.027 0.000 1.091 76 I CA 0.701 61.993 61.300 -0.014 0.000 1.368 76 I CB -0.100 37.901 38.000 0.002 0.000 1.058 76 I HN -0.058 nan 8.210 nan 0.000 0.410 77 I N 0.012 120.552 120.570 -0.051 0.000 2.179 77 I HA -0.343 3.814 4.170 -0.023 0.000 0.242 77 I C 2.661 178.751 176.117 -0.046 0.000 1.088 77 I CA 1.318 62.586 61.300 -0.053 0.000 1.357 77 I CB -0.442 37.513 38.000 -0.075 0.000 1.051 77 I HN 0.360 nan 8.210 nan 0.000 0.409 78 C N 0.322 119.593 119.300 -0.048 0.000 2.429 78 C HA -0.167 4.280 4.460 -0.023 0.000 0.277 78 C C 2.805 177.777 174.990 -0.029 0.000 1.262 78 C CA 1.057 60.049 59.018 -0.043 0.000 1.733 78 C CB -0.933 26.781 27.740 -0.044 0.000 2.010 78 C HN 0.508 nan 8.230 nan 0.000 0.483 79 E N 1.377 121.563 120.200 -0.023 0.000 2.085 79 E HA -0.167 4.169 4.350 -0.023 0.000 0.194 79 E C 1.509 178.101 176.600 -0.013 0.000 0.994 79 E CA 1.687 58.078 56.400 -0.015 0.000 0.801 79 E CB -0.238 29.457 29.700 -0.009 0.000 0.743 79 E HN 0.709 nan 8.360 nan 0.000 0.453 80 N N -1.196 117.496 118.700 -0.014 0.000 2.392 80 N HA 0.142 4.869 4.740 -0.023 0.000 0.177 80 N C 1.027 176.529 175.510 -0.014 0.000 1.066 80 N CA 0.629 53.673 53.050 -0.010 0.000 0.895 80 N CB 0.417 38.900 38.487 -0.006 0.000 0.988 80 N HN 0.193 nan 8.380 nan 0.000 0.457 81 A N 1.171 123.978 122.820 -0.021 0.000 2.095 81 A HA 0.057 4.364 4.320 -0.023 0.000 0.212 81 A C 0.954 178.525 177.584 -0.021 0.000 1.162 81 A CA -0.052 51.971 52.037 -0.023 0.000 0.753 81 A CB -0.142 18.838 19.000 -0.034 0.000 0.840 81 A HN 0.288 nan 8.150 nan 0.000 0.468 82 R N -0.028 120.459 120.500 -0.021 0.000 2.641 82 R HA 0.387 4.713 4.340 -0.023 0.000 0.269 82 R C 0.514 176.806 176.300 -0.013 0.000 1.074 82 R CA 0.745 56.834 56.100 -0.019 0.000 1.133 82 R CB 0.205 30.494 30.300 -0.020 0.000 1.029 82 R HN 0.135 nan 8.270 nan 0.000 0.488 83 T N -2.622 111.926 114.554 -0.011 0.000 2.966 83 T HA 0.270 4.607 4.350 -0.023 0.000 0.254 83 T C 1.274 175.970 174.700 -0.007 0.000 0.961 83 T CA 0.261 62.356 62.100 -0.008 0.000 0.915 83 T CB 0.432 69.296 68.868 -0.006 0.000 1.186 83 T HN 0.942 nan 8.240 nan 0.000 0.505 84 G N 1.762 110.558 108.800 -0.007 0.000 2.176 84 G HA2 -0.188 3.758 3.960 -0.023 0.000 0.232 84 G HA3 -0.188 3.758 3.960 -0.023 0.000 0.232 84 G C -0.176 174.722 174.900 -0.003 0.000 0.986 84 G CA -0.099 44.998 45.100 -0.005 0.000 0.643 84 G HN 0.651 nan 8.290 nan 0.000 0.522 85 N N 1.379 120.078 118.700 -0.002 0.000 2.466 85 N HA 0.543 5.270 4.740 -0.023 0.000 0.294 85 N C -2.824 172.687 175.510 0.002 0.000 1.129 85 N CA -1.350 51.702 53.050 0.003 0.000 0.931 85 N CB 1.444 39.935 38.487 0.006 0.000 1.193 85 N HN -0.001 nan 8.380 nan 0.000 0.500 86 P HA 0.107 nan 4.420 nan 0.000 0.266 86 P C 0.738 178.039 177.300 0.002 0.000 1.195 86 P CA 0.556 63.659 63.100 0.005 0.000 0.768 86 P CB 0.350 32.057 31.700 0.012 0.000 0.838 87 G N 2.285 111.081 108.800 -0.007 0.000 2.168 87 G HA2 -0.187 3.759 3.960 -0.023 0.000 0.197 87 G HA3 -0.187 3.759 3.960 -0.023 0.000 0.197 87 G C 0.774 175.661 174.900 -0.022 0.000 0.997 87 G CA -0.023 45.068 45.100 -0.016 0.000 0.658 87 G HN 0.432 nan 8.290 nan 0.000 0.513 88 D N 0.694 121.081 120.400 -0.022 0.000 2.218 88 D HA 0.358 4.985 4.640 -0.023 0.000 0.204 88 D C 1.644 177.918 176.300 -0.044 0.000 0.976 88 D CA 2.478 56.461 54.000 -0.027 0.000 0.853 88 D CB 0.103 40.888 40.800 -0.026 0.000 0.939 88 D HN 1.630 nan 8.370 nan 0.000 0.481 89 G N -0.694 108.072 108.800 -0.056 0.000 2.351 89 G HA2 0.144 4.090 3.960 -0.023 0.000 0.353 89 G HA3 0.144 4.090 3.960 -0.023 0.000 0.353 89 G C -1.424 173.400 174.900 -0.126 0.000 1.358 89 G CA -0.834 44.214 45.100 -0.086 0.000 0.995 89 G HN 0.110 nan 8.290 nan 0.000 0.611 90 K N -0.745 119.529 120.400 -0.209 0.000 2.527 90 K HA 0.757 5.064 4.320 -0.023 0.000 0.260 90 K C -1.141 175.100 176.600 -0.598 0.000 0.937 90 K CA -0.924 55.144 56.287 -0.365 0.000 0.826 90 K CB 1.829 34.110 32.500 -0.364 0.000 1.359 90 K HN 0.548 nan 8.250 nan 0.000 0.434 91 I N 3.589 123.776 120.570 -0.637 0.000 2.465 91 I HA 0.425 4.582 4.170 -0.023 0.000 0.291 91 I C -1.176 174.570 176.117 -0.617 0.000 1.014 91 I CA -0.846 60.121 61.300 -0.554 0.000 1.093 91 I CB 1.230 39.076 38.000 -0.257 0.000 1.267 91 I HN 0.399 nan 8.210 nan 0.000 0.431 92 F N 5.053 124.989 119.950 -0.024 0.000 2.495 92 F HA 0.575 5.100 4.527 -0.003 0.000 0.327 92 F C -0.081 175.706 175.800 -0.023 0.000 1.103 92 F CA -1.125 56.863 58.000 -0.021 0.000 0.949 92 F CB 1.723 40.713 39.000 -0.018 0.000 1.142 92 F HN -0.048 nan 8.300 nan 0.000 0.457 93 V N 4.863 124.868 119.914 0.152 0.000 2.384 93 V HA 0.490 4.597 4.120 -0.023 0.000 0.287 93 V C -0.149 175.988 176.094 0.071 0.000 1.020 93 V CA -0.631 61.714 62.300 0.075 0.000 0.850 93 V CB 1.492 33.336 31.823 0.035 0.000 0.987 93 V HN 0.577 nan 8.190 nan 0.000 0.436 94 I N 7.268 127.869 120.570 0.052 0.000 2.465 94 I HA 0.453 4.610 4.170 -0.023 0.000 0.291 94 I C -2.292 173.837 176.117 0.019 0.000 1.014 94 I CA -2.161 59.158 61.300 0.032 0.000 1.093 94 I CB 2.878 40.895 38.000 0.030 0.000 1.267 94 I HN 0.433 nan 8.210 nan 0.000 0.431 95 P HA 0.119 nan 4.420 nan 0.000 0.271 95 P C -0.862 176.443 177.300 0.008 0.000 1.216 95 P CA -0.115 62.991 63.100 0.010 0.000 0.776 95 P CB 1.219 32.923 31.700 0.007 0.000 0.881 96 V N 3.910 123.830 119.914 0.009 0.000 2.407 96 V HA 0.150 4.256 4.120 -0.023 0.000 0.291 96 V C 1.315 177.414 176.094 0.008 0.000 1.018 96 V CA -0.149 62.156 62.300 0.008 0.000 0.842 96 V CB 1.228 33.057 31.823 0.010 0.000 0.996 96 V HN 0.535 nan 8.190 nan 0.000 0.426 97 E N 3.187 123.391 120.200 0.006 0.000 2.230 97 E HA 0.105 4.442 4.350 -0.023 0.000 0.192 97 E C 0.794 177.397 176.600 0.006 0.000 0.987 97 E CA 0.482 56.885 56.400 0.005 0.000 0.841 97 E CB 0.578 30.280 29.700 0.003 0.000 0.783 97 E HN 0.473 nan 8.360 nan 0.000 0.481 98 R N -0.047 120.457 120.500 0.006 0.000 2.626 98 R HA 0.379 4.706 4.340 -0.023 0.000 0.274 98 R C -1.925 174.380 176.300 0.008 0.000 1.031 98 R CA -0.435 55.669 56.100 0.007 0.000 0.898 98 R CB 2.157 32.460 30.300 0.005 0.000 1.222 98 R HN -0.164 nan 8.270 nan 0.000 0.455 99 V N 3.698 123.617 119.914 0.009 0.000 2.588 99 V HA 0.562 4.668 4.120 -0.023 0.000 0.304 99 V C -0.833 175.266 176.094 0.009 0.000 1.042 99 V CA -0.759 61.547 62.300 0.010 0.000 0.877 99 V CB 1.994 33.824 31.823 0.013 0.000 0.996 99 V HN 0.463 nan 8.190 nan 0.000 0.425 100 V N 4.378 124.297 119.914 0.008 0.000 2.588 100 V HA 0.532 4.638 4.120 -0.023 0.000 0.304 100 V C -0.022 176.077 176.094 0.008 0.000 1.042 100 V CA -0.846 61.458 62.300 0.007 0.000 0.877 100 V CB 2.088 33.914 31.823 0.006 0.000 0.996 100 V HN 0.861 nan 8.190 nan 0.000 0.425 101 R N 2.641 123.146 120.500 0.007 0.000 2.265 101 R HA 0.411 4.738 4.340 -0.023 0.000 0.314 101 R C 0.643 176.947 176.300 0.006 0.000 1.053 101 R CA -0.267 55.837 56.100 0.007 0.000 0.931 101 R CB 1.528 31.832 30.300 0.007 0.000 1.024 101 R HN 0.621 nan 8.270 nan 0.000 0.457 102 V N 5.118 125.036 119.914 0.006 0.000 2.343 102 V HA -0.252 3.855 4.120 -0.023 0.000 0.247 102 V C 2.430 178.527 176.094 0.004 0.000 1.051 102 V CA 2.110 64.413 62.300 0.005 0.000 1.036 102 V CB -0.606 31.220 31.823 0.005 0.000 0.654 102 V HN 0.770 nan 8.190 nan 0.000 0.451 103 R N 0.286 120.788 120.500 0.004 0.000 2.092 103 R HA -0.139 4.187 4.340 -0.023 0.000 0.231 103 R C 2.207 178.509 176.300 0.003 0.000 1.119 103 R CA 2.015 58.117 56.100 0.004 0.000 0.970 103 R CB -0.152 30.150 30.300 0.004 0.000 0.864 103 R HN 0.692 nan 8.270 nan 0.000 0.440 104 T N -3.477 111.079 114.554 0.004 0.000 2.971 104 T HA 0.261 4.598 4.350 -0.023 0.000 0.252 104 T C 0.553 175.255 174.700 0.003 0.000 1.022 104 T CA -0.035 62.066 62.100 0.003 0.000 0.980 104 T CB 0.334 69.203 68.868 0.003 0.000 1.044 104 T HN 0.227 nan 8.240 nan 0.000 0.501 105 K N 0.872 121.275 120.400 0.004 0.000 3.407 105 K HA -0.164 4.142 4.320 -0.023 0.000 0.312 105 K C -0.433 176.169 176.600 0.004 0.000 1.302 105 K CA 0.797 57.087 56.287 0.004 0.000 0.931 105 K CB -1.719 30.783 32.500 0.003 0.000 1.257 105 K HN 0.639 nan 8.250 nan 0.000 0.454 106 E N 1.413 121.615 120.200 0.004 0.000 2.502 106 E HA -0.043 4.294 4.350 -0.023 0.000 0.261 106 E C 0.159 176.762 176.600 0.006 0.000 0.974 106 E CA 0.773 57.176 56.400 0.005 0.000 0.936 106 E CB 0.447 30.150 29.700 0.005 0.000 0.926 106 E HN 0.137 nan 8.360 nan 0.000 0.459 107 E N 0.886 121.090 120.200 0.006 0.000 2.299 107 E HA 0.549 4.886 4.350 -0.023 0.000 0.260 107 E C 0.427 177.032 176.600 0.007 0.000 0.944 107 E CA -0.598 55.805 56.400 0.006 0.000 0.815 107 E CB 1.702 31.406 29.700 0.006 0.000 1.252 107 E HN 0.636 nan 8.360 nan 0.000 0.418 108 G N 1.051 109.857 108.800 0.009 0.000 2.528 108 G HA2 -0.364 3.582 3.960 -0.023 0.000 0.262 108 G HA3 -0.364 3.582 3.960 -0.023 0.000 0.262 108 G C 0.355 175.262 174.900 0.012 0.000 1.200 108 G CA 0.502 45.608 45.100 0.010 0.000 0.951 108 G HN 0.482 nan 8.290 nan 0.000 0.566 109 K N 0.510 120.917 120.400 0.012 0.000 2.155 109 K HA 0.178 4.484 4.320 -0.023 0.000 0.203 109 K C 2.212 178.819 176.600 0.012 0.000 1.052 109 K CA 1.636 57.931 56.287 0.014 0.000 0.948 109 K CB -0.156 32.352 32.500 0.013 0.000 0.728 109 K HN 0.357 nan 8.250 nan 0.000 0.448 110 E N 1.046 121.251 120.200 0.009 0.000 2.085 110 E HA -0.127 4.209 4.350 -0.023 0.000 0.194 110 E C 1.931 178.536 176.600 0.008 0.000 0.994 110 E CA 1.473 57.877 56.400 0.007 0.000 0.801 110 E CB -0.464 29.239 29.700 0.005 0.000 0.743 110 E HN 0.325 nan 8.360 nan 0.000 0.453 111 A N 0.130 122.956 122.820 0.010 0.000 1.978 111 A HA -0.154 4.152 4.320 -0.023 0.000 0.220 111 A C 1.683 179.275 177.584 0.013 0.000 1.170 111 A CA 1.128 53.171 52.037 0.010 0.000 0.636 111 A CB -0.302 18.705 19.000 0.011 0.000 0.810 111 A HN 0.214 nan 8.150 nan 0.000 0.448 112 L N -0.680 120.553 121.223 0.017 0.000 2.592 112 L HA 0.256 4.582 4.340 -0.023 0.000 0.227 112 L C 0.663 177.543 176.870 0.018 0.000 1.127 112 L CA 0.446 55.299 54.840 0.022 0.000 0.884 112 L CB -1.075 41.003 42.059 0.032 0.000 1.065 112 L HN 0.255 nan 8.230 nan 0.000 0.457 113 L N 0.418 121.647 121.223 0.011 0.000 2.400 113 L HA 0.291 4.617 4.340 -0.023 0.000 0.264 113 L C 0.781 177.651 176.870 0.001 0.000 1.061 113 L CA 0.159 55.001 54.840 0.004 0.000 0.799 113 L CB 1.369 43.429 42.059 0.002 0.000 1.240 113 L HN 0.417 nan 8.230 nan 0.000 0.461 114 E N 0.000 120.197 120.200 -0.005 0.000 2.725 114 E HA 0.000 4.336 4.350 -0.023 0.000 0.291 114 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 114 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 114 E HN 0.000 nan 8.360 nan 0.000 0.440