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 1of3_1_B DATA FIRST_RESID 0 DATA SEQUENCE SNEARYVLAE EVDFSSPEEV KNWWNSGTWQ AEFGSPDIEW NGEVGNGALQ DATA SEQUENCE LNVKLPGKSD WEEVRVARKF ERLSECEILE YDIYIPNVEG LKGRLRPYAV DATA SEQUENCE LNPGWVKIGL DXNNANVESA EIITFGGKEY RRFHVRIEFD RTAGVKELHI DATA SEQUENCE GVVGDHLRYD GPIFIDNVRL YKRT 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.597 174.600 -0.005 0.000 1.055 0 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 0 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 1 N N 1.734 120.433 118.700 -0.002 0.000 2.276 1 N HA 0.151 4.889 4.740 -0.004 0.000 0.212 1 N C -0.379 175.133 175.510 0.003 0.000 1.127 1 N CA -0.079 52.972 53.050 0.002 0.000 0.834 1 N CB -0.201 38.288 38.487 0.003 0.000 1.014 1 N HN 0.321 nan 8.380 nan 0.000 0.491 2 E N 1.360 121.558 120.200 -0.002 0.000 2.465 2 E HA 0.098 4.446 4.350 -0.004 0.000 0.260 2 E C -0.138 176.461 176.600 -0.002 0.000 0.980 2 E CA 0.028 56.427 56.400 -0.002 0.000 0.927 2 E CB 0.908 30.601 29.700 -0.012 0.000 0.934 2 E HN 0.403 nan 8.360 nan 0.000 0.459 3 A N 4.802 127.631 122.820 0.014 0.000 2.491 3 A HA 0.045 4.363 4.320 -0.004 0.000 0.261 3 A C 0.934 178.512 177.584 -0.011 0.000 1.101 3 A CA -0.004 52.055 52.037 0.036 0.000 0.772 3 A CB 0.080 19.121 19.000 0.069 0.000 1.043 3 A HN 0.556 nan 8.150 nan 0.000 0.501 4 R N 1.175 121.616 120.500 -0.098 0.000 2.325 4 R HA 0.119 4.457 4.340 -0.004 0.000 0.214 4 R C -1.070 174.916 176.300 -0.524 0.000 0.961 4 R CA 0.536 56.441 56.100 -0.326 0.000 1.086 4 R CB -0.096 29.928 30.300 -0.459 0.000 1.037 4 R HN 0.755 nan 8.270 nan 0.000 0.493 5 Y N -0.874 119.427 120.300 0.001 0.000 2.553 5 Y HA 0.390 4.938 4.550 -0.004 0.000 0.347 5 Y C -0.032 175.941 175.900 0.122 0.000 1.019 5 Y CA -1.455 56.671 58.100 0.044 0.000 1.032 5 Y CB 1.874 40.336 38.460 0.005 0.000 1.284 5 Y HN -0.288 nan 8.280 nan 0.000 0.466 6 V N 0.350 120.459 119.914 0.326 0.000 2.864 6 V HA 0.623 4.741 4.120 -0.004 0.000 0.314 6 V C -0.840 175.393 176.094 0.231 0.000 1.073 6 V CA -1.283 61.172 62.300 0.257 0.000 0.956 6 V CB 1.869 33.768 31.823 0.126 0.000 1.023 6 V HN 0.658 nan 8.190 nan 0.000 0.435 7 L N 3.484 124.759 121.223 0.088 0.000 2.462 7 L HA 0.594 4.932 4.340 -0.004 0.000 0.272 7 L C 1.012 177.800 176.870 -0.136 0.000 1.166 7 L CA 1.352 56.048 54.840 -0.241 0.000 0.880 7 L CB 0.970 42.889 42.059 -0.232 0.000 1.142 7 L HN 0.997 nan 8.230 nan 0.000 0.473 8 A N 4.258 126.973 122.820 -0.175 0.000 2.013 8 A HA 0.332 4.649 4.320 -0.004 0.000 0.204 8 A C 0.421 177.960 177.584 -0.076 0.000 1.262 8 A CA 0.187 52.178 52.037 -0.078 0.000 0.800 8 A CB 0.139 19.117 19.000 -0.037 0.000 0.909 8 A HN 0.680 nan 8.150 nan 0.000 0.472 9 E N -0.518 119.601 120.200 -0.135 0.000 2.331 9 E HA 0.484 4.831 4.350 -0.004 0.000 0.275 9 E C -1.577 174.959 176.600 -0.106 0.000 0.895 9 E CA -0.402 55.956 56.400 -0.069 0.000 0.753 9 E CB 2.264 31.937 29.700 -0.045 0.000 1.216 9 E HN 0.407 nan 8.360 nan 0.000 0.434 10 E N 1.495 121.686 120.200 -0.016 0.000 2.308 10 E HA 0.422 4.769 4.350 -0.004 0.000 0.275 10 E C -1.805 174.814 176.600 0.032 0.000 0.890 10 E CA -0.630 55.763 56.400 -0.011 0.000 0.754 10 E CB 2.097 31.778 29.700 -0.032 0.000 1.207 10 E HN 0.170 nan 8.360 nan 0.000 0.426 11 V N 4.818 124.743 119.914 0.018 0.000 2.380 11 V HA 0.174 4.292 4.120 -0.004 0.000 0.286 11 V C -0.205 175.744 176.094 -0.242 0.000 1.015 11 V CA -0.560 61.653 62.300 -0.145 0.000 0.834 11 V CB 1.356 33.076 31.823 -0.171 0.000 1.009 11 V HN 0.780 nan 8.190 nan 0.000 0.428 12 D N 3.253 123.568 120.400 -0.141 0.000 2.395 12 D HA 0.062 4.699 4.640 -0.004 0.000 0.213 12 D C 0.540 176.975 176.300 0.226 0.000 1.110 12 D CA -0.635 53.400 54.000 0.058 0.000 0.835 12 D CB -0.085 40.779 40.800 0.107 0.000 0.965 12 D HN 0.340 nan 8.370 nan 0.000 0.505 13 F N 0.813 120.867 119.950 0.173 0.000 3.090 13 F HA -0.280 4.245 4.527 -0.004 0.000 0.282 13 F C 1.771 177.797 175.800 0.376 0.000 0.923 13 F CA 0.667 58.822 58.000 0.258 0.000 0.977 13 F CB -2.679 36.477 39.000 0.259 0.000 0.954 13 F HN 0.169 nan 8.300 nan 0.000 0.695 14 S N -2.469 113.422 115.700 0.319 0.000 2.453 14 S HA 0.052 4.519 4.470 -0.004 0.000 0.231 14 S C 0.947 175.704 174.600 0.262 0.000 1.005 14 S CA 0.647 59.031 58.200 0.307 0.000 0.949 14 S CB 0.295 63.593 63.200 0.165 0.000 0.774 14 S HN 0.514 nan 8.310 nan 0.000 0.510 15 S N 1.692 117.413 115.700 0.034 0.000 2.482 15 S HA 0.531 4.999 4.470 -0.004 0.000 0.303 15 S C -2.050 172.075 174.600 -0.792 0.000 1.091 15 S CA -1.831 56.175 58.200 -0.323 0.000 1.057 15 S CB 1.810 64.900 63.200 -0.183 0.000 1.031 15 S HN 0.063 nan 8.310 nan 0.000 0.485 16 P HA -0.051 nan 4.420 nan 0.000 0.222 16 P C 0.917 177.911 177.300 -0.511 0.000 1.147 16 P CA 0.761 63.001 63.100 -1.433 0.000 0.790 16 P CB 0.164 31.207 31.700 -1.095 0.000 0.780 17 E N 0.415 120.403 120.200 -0.354 0.000 2.267 17 E HA -0.207 4.140 4.350 -0.004 0.000 0.197 17 E C 1.911 178.474 176.600 -0.063 0.000 0.998 17 E CA 1.018 57.322 56.400 -0.160 0.000 0.830 17 E CB -0.339 29.286 29.700 -0.125 0.000 0.751 17 E HN 0.333 nan 8.360 nan 0.000 0.491 18 E N 0.630 120.801 120.200 -0.048 0.000 2.153 18 E HA -0.109 4.238 4.350 -0.004 0.000 0.194 18 E C 1.936 178.716 176.600 0.300 0.000 0.988 18 E CA 0.763 57.229 56.400 0.109 0.000 0.811 18 E CB -0.210 29.561 29.700 0.119 0.000 0.746 18 E HN 0.031 nan 8.360 nan 0.000 0.466 19 V N 0.744 120.809 119.914 0.252 0.000 2.568 19 V HA -0.233 3.885 4.120 -0.004 0.000 0.253 19 V C 2.038 178.306 176.094 0.289 0.000 1.072 19 V CA 2.019 64.505 62.300 0.309 0.000 1.084 19 V CB -0.506 31.437 31.823 0.199 0.000 0.676 19 V HN 0.210 nan 8.190 nan 0.000 0.469 20 K N 0.437 120.940 120.400 0.170 0.000 2.362 20 K HA -0.063 4.254 4.320 -0.004 0.000 0.200 20 K C 1.706 178.389 176.600 0.139 0.000 1.046 20 K CA 0.753 57.114 56.287 0.122 0.000 0.952 20 K CB -0.178 32.351 32.500 0.048 0.000 0.753 20 K HN 0.431 nan 8.250 nan 0.000 0.466 21 N N -0.618 118.183 118.700 0.169 0.000 2.463 21 N HA -0.049 4.689 4.740 -0.004 0.000 0.181 21 N C -0.477 175.033 175.510 0.001 0.000 1.078 21 N CA 0.589 53.659 53.050 0.033 0.000 0.902 21 N CB 0.219 38.637 38.487 -0.115 0.000 0.970 21 N HN 0.115 nan 8.380 nan 0.000 0.451 22 W N 0.456 121.815 121.300 0.098 0.000 2.516 22 W HA 0.439 5.097 4.660 -0.003 0.000 0.343 22 W C -0.115 176.504 176.519 0.166 0.000 1.094 22 W CA -0.959 56.408 57.345 0.038 0.000 1.250 22 W CB 0.485 29.946 29.460 0.002 0.000 1.308 22 W HN -0.043 nan 8.180 nan 0.000 0.588 23 W N 1.824 123.195 121.300 0.119 0.000 3.029 23 W HA 0.504 5.161 4.660 -0.004 0.000 0.339 23 W C -0.872 175.668 176.519 0.035 0.000 1.198 23 W CA -1.229 56.137 57.345 0.036 0.000 1.148 23 W CB 0.623 30.075 29.460 -0.013 0.000 1.451 23 W HN 0.245 nan 8.180 nan 0.000 0.564 24 N N 1.042 119.849 118.700 0.178 0.000 2.430 24 N HA 0.164 4.901 4.740 -0.004 0.000 0.265 24 N C 0.093 175.758 175.510 0.259 0.000 1.100 24 N CA 0.319 53.382 53.050 0.023 0.000 0.961 24 N CB 1.364 39.741 38.487 -0.183 0.000 1.075 24 N HN 0.593 nan 8.380 nan 0.000 0.478 25 S N 1.533 117.391 115.700 0.263 0.000 2.602 25 S HA 0.507 4.975 4.470 -0.004 0.000 0.240 25 S C 0.567 175.385 174.600 0.364 0.000 0.992 25 S CA 0.021 58.472 58.200 0.418 0.000 0.971 25 S CB -0.287 63.249 63.200 0.560 0.000 0.855 25 S HN 0.850 nan 8.310 nan 0.000 0.481 26 G N 0.620 109.572 108.800 0.254 0.000 2.326 26 G HA2 0.368 4.326 3.960 -0.004 0.000 0.413 26 G HA3 0.368 4.326 3.960 -0.004 0.000 0.413 26 G C -0.959 173.862 174.900 -0.131 0.000 1.444 26 G CA -0.289 44.747 45.100 -0.107 0.000 1.002 26 G HN 1.002 nan 8.290 nan 0.000 0.649 27 T N -2.044 112.149 114.554 -0.601 0.000 2.956 27 T HA 0.733 5.081 4.350 -0.004 0.000 0.312 27 T C -1.315 173.091 174.700 -0.491 0.000 1.151 27 T CA -0.731 61.208 62.100 -0.268 0.000 1.024 27 T CB 1.910 70.685 68.868 -0.154 0.000 1.140 27 T HN 0.924 nan 8.240 nan 0.000 0.473 28 W N 2.388 123.714 121.300 0.043 0.000 2.647 28 W HA 0.289 4.946 4.660 -0.004 0.000 0.328 28 W C -0.125 176.427 176.519 0.054 0.000 1.018 28 W CA -0.865 56.525 57.345 0.076 0.000 1.245 28 W CB 1.475 31.036 29.460 0.168 0.000 1.356 28 W HN 0.808 nan 8.180 nan 0.000 0.443 29 Q N 0.083 119.986 119.800 0.172 0.000 2.480 29 Q HA -0.218 4.119 4.340 -0.004 0.000 0.265 29 Q C -0.291 175.730 176.000 0.035 0.000 1.072 29 Q CA 1.583 57.444 55.803 0.097 0.000 1.018 29 Q CB -1.855 26.959 28.738 0.127 0.000 1.433 29 Q HN 0.542 nan 8.270 nan 0.000 0.513 30 A N -0.713 122.108 122.820 0.003 0.000 2.602 30 A HA 0.799 5.116 4.320 -0.004 0.000 0.290 30 A C -0.927 176.597 177.584 -0.099 0.000 1.114 30 A CA -0.704 51.297 52.037 -0.061 0.000 0.683 30 A CB 1.544 20.489 19.000 -0.091 0.000 1.281 30 A HN 0.097 nan 8.150 nan 0.000 0.416 31 E N -0.553 119.567 120.200 -0.132 0.000 2.416 31 E HA 0.596 4.943 4.350 -0.004 0.000 0.273 31 E C -1.702 174.788 176.600 -0.184 0.000 0.935 31 E CA -0.526 55.809 56.400 -0.108 0.000 0.784 31 E CB 2.002 31.680 29.700 -0.036 0.000 1.301 31 E HN 0.431 nan 8.360 nan 0.000 0.454 32 F N 0.514 120.447 119.950 -0.029 0.000 2.379 32 F HA 0.438 4.963 4.527 -0.004 0.000 0.332 32 F C 1.144 176.923 175.800 -0.034 0.000 1.096 32 F CA 0.059 58.041 58.000 -0.030 0.000 1.105 32 F CB 1.287 40.274 39.000 -0.022 0.000 1.189 32 F HN 0.519 nan 8.300 nan 0.000 0.515 33 G N 0.145 109.058 108.800 0.188 0.000 2.504 33 G HA2 0.380 4.338 3.960 -0.004 0.000 0.257 33 G HA3 0.380 4.338 3.960 -0.004 0.000 0.257 33 G C -1.042 173.907 174.900 0.082 0.000 1.451 33 G CA -0.409 44.744 45.100 0.088 0.000 1.059 33 G HN 0.570 nan 8.290 nan 0.000 0.550 34 S N 0.703 116.427 115.700 0.039 0.000 2.605 34 S HA 0.604 5.072 4.470 -0.004 0.000 0.308 34 S C -2.325 172.283 174.600 0.013 0.000 1.113 34 S CA -1.113 57.099 58.200 0.020 0.000 1.049 34 S CB 1.454 64.662 63.200 0.013 0.000 1.001 34 S HN 0.558 nan 8.310 nan 0.000 0.480 35 P HA 0.317 nan 4.420 nan 0.000 0.274 35 P C 0.084 177.371 177.300 -0.022 0.000 1.246 35 P CA -0.363 62.731 63.100 -0.009 0.000 0.795 35 P CB 0.620 32.315 31.700 -0.008 0.000 1.006 36 D N 1.021 121.365 120.400 -0.093 0.000 2.084 36 D HA -0.115 4.523 4.640 -0.004 0.000 0.194 36 D C 1.081 177.263 176.300 -0.197 0.000 0.990 36 D CA 1.255 55.117 54.000 -0.230 0.000 0.826 36 D CB -0.599 39.775 40.800 -0.710 0.000 0.971 36 D HN 0.601 nan 8.370 nan 0.000 0.453 37 I N -2.816 117.647 120.570 -0.179 0.000 2.730 37 I HA 0.704 4.872 4.170 -0.004 0.000 0.298 37 I C -1.149 174.944 176.117 -0.040 0.000 1.089 37 I CA -1.123 60.112 61.300 -0.108 0.000 1.041 37 I CB 2.746 40.672 38.000 -0.124 0.000 1.235 37 I HN 0.147 nan 8.210 nan 0.000 0.423 38 E N 3.231 123.419 120.200 -0.020 0.000 2.439 38 E HA 0.309 4.657 4.350 -0.004 0.000 0.279 38 E C -2.090 174.575 176.600 0.108 0.000 1.077 38 E CA -0.920 55.514 56.400 0.057 0.000 0.849 38 E CB 1.229 30.963 29.700 0.056 0.000 1.408 38 E HN 0.664 nan 8.360 nan 0.000 0.457 39 W N 1.935 123.217 121.300 -0.029 0.000 2.313 39 W HA 0.457 5.116 4.660 -0.003 0.000 0.328 39 W C -0.513 176.012 176.519 0.009 0.000 1.197 39 W CA -0.407 56.923 57.345 -0.025 0.000 1.235 39 W CB 1.244 30.712 29.460 0.014 0.000 1.158 39 W HN 0.509 nan 8.180 nan 0.000 0.578 40 N N 2.545 120.930 118.700 -0.525 0.000 2.399 40 N HA 0.251 4.989 4.740 -0.004 0.000 0.284 40 N C 0.389 175.108 175.510 -1.318 0.000 1.025 40 N CA -0.065 52.635 53.050 -0.583 0.000 0.885 40 N CB 1.842 40.229 38.487 -0.166 0.000 1.339 40 N HN 0.701 nan 8.380 nan 0.000 0.487 41 G N 1.869 109.908 108.800 -1.269 0.000 2.985 41 G HA2 -0.099 3.858 3.960 -0.004 0.000 0.209 41 G HA3 -0.099 3.858 3.960 -0.004 0.000 0.209 41 G C 1.017 175.544 174.900 -0.622 0.000 1.165 41 G CA 0.303 44.566 45.100 -1.394 0.000 0.776 41 G HN 0.598 nan 8.290 nan 0.000 0.541 42 E N -0.133 119.767 120.200 -0.500 0.000 2.152 42 E HA 0.096 4.444 4.350 -0.004 0.000 0.195 42 E C 1.004 177.293 176.600 -0.518 0.000 0.934 42 E CA -0.157 56.032 56.400 -0.351 0.000 0.869 42 E CB 0.054 29.626 29.700 -0.213 0.000 0.842 42 E HN 0.005 nan 8.360 nan 0.000 0.472 43 V N 1.603 121.084 119.914 -0.723 0.000 2.599 43 V HA 0.245 4.362 4.120 -0.004 0.000 0.300 43 V C 1.312 176.647 176.094 -1.264 0.000 1.034 43 V CA 0.946 62.503 62.300 -1.238 0.000 1.115 43 V CB 0.283 31.188 31.823 -1.530 0.000 0.934 43 V HN 0.671 nan 8.190 nan 0.000 0.485 44 G N 4.450 112.010 108.800 -2.066 0.000 2.168 44 G HA2 -0.363 3.594 3.960 -0.004 0.000 0.257 44 G HA3 -0.363 3.594 3.960 -0.004 0.000 0.257 44 G C 0.356 175.000 174.900 -0.425 0.000 0.997 44 G CA 0.536 45.045 45.100 -0.986 0.000 0.708 44 G HN 1.135 nan 8.290 nan 0.000 0.520 45 N N -1.379 117.066 118.700 -0.424 0.000 2.716 45 N HA 0.058 4.796 4.740 -0.004 0.000 0.250 45 N C 0.777 176.227 175.510 -0.100 0.000 1.033 45 N CA 2.019 54.967 53.050 -0.171 0.000 0.727 45 N CB -0.861 37.614 38.487 -0.019 0.000 0.950 45 N HN 2.247 nan 8.380 nan 0.000 0.541 46 G N -1.736 106.888 108.800 -0.293 0.000 3.400 46 G HA2 0.519 4.477 3.960 -0.004 0.000 0.679 46 G HA3 0.519 4.477 3.960 -0.004 0.000 0.679 46 G C -0.754 174.084 174.900 -0.104 0.000 1.239 46 G CA -0.275 44.707 45.100 -0.197 0.000 1.049 46 G HN 0.884 nan 8.290 nan 0.000 0.539 47 A N 1.450 124.061 122.820 -0.349 0.000 2.612 47 A HA 0.928 5.246 4.320 -0.004 0.000 0.293 47 A C -0.900 176.366 177.584 -0.529 0.000 1.075 47 A CA -0.599 51.221 52.037 -0.361 0.000 0.680 47 A CB 1.793 20.629 19.000 -0.273 0.000 1.279 47 A HN 2.205 nan 8.150 nan 0.000 0.411 48 L N 0.887 121.484 121.223 -1.043 0.000 2.281 48 L HA 0.499 4.836 4.340 -0.004 0.000 0.285 48 L C 0.276 176.889 176.870 -0.429 0.000 1.074 48 L CA 0.400 54.715 54.840 -0.875 0.000 0.817 48 L CB 0.878 42.065 42.059 -1.453 0.000 1.168 48 L HN 0.741 nan 8.230 nan 0.000 0.434 49 Q N 4.038 123.679 119.800 -0.264 0.000 2.290 49 Q HA 0.518 4.856 4.340 -0.004 0.000 0.259 49 Q C -1.639 174.203 176.000 -0.264 0.000 0.941 49 Q CA -0.777 54.822 55.803 -0.340 0.000 0.912 49 Q CB 1.257 29.873 28.738 -0.202 0.000 1.244 49 Q HN 0.628 nan 8.270 nan 0.000 0.441 50 L N 4.034 125.092 121.223 -0.275 0.000 2.296 50 L HA 0.405 4.742 4.340 -0.004 0.000 0.286 50 L C -0.592 176.257 176.870 -0.036 0.000 1.023 50 L CA -0.356 54.464 54.840 -0.034 0.000 0.812 50 L CB 1.581 43.672 42.059 0.052 0.000 1.223 50 L HN 0.607 nan 8.230 nan 0.000 0.421 51 N N 3.208 121.961 118.700 0.088 0.000 2.426 51 N HA 0.470 5.208 4.740 -0.004 0.000 0.257 51 N C -0.576 174.990 175.510 0.094 0.000 1.002 51 N CA -0.180 52.898 53.050 0.048 0.000 0.942 51 N CB 2.136 40.645 38.487 0.037 0.000 1.112 51 N HN 0.401 nan 8.380 nan 0.000 0.499 52 V N -0.172 119.731 119.914 -0.019 0.000 2.960 52 V HA 0.665 4.783 4.120 -0.004 0.000 0.315 52 V C -0.535 175.494 176.094 -0.108 0.000 1.087 52 V CA -0.946 61.289 62.300 -0.108 0.000 0.982 52 V CB 2.230 33.973 31.823 -0.133 0.000 1.039 52 V HN 0.387 nan 8.190 nan 0.000 0.437 53 K N 4.026 124.352 120.400 -0.123 0.000 2.616 53 K HA 0.633 4.951 4.320 -0.004 0.000 0.241 53 K C -1.432 175.117 176.600 -0.086 0.000 0.961 53 K CA -0.378 55.847 56.287 -0.103 0.000 0.942 53 K CB 1.715 34.167 32.500 -0.081 0.000 1.153 53 K HN 0.677 nan 8.250 nan 0.000 0.452 54 L N 4.374 125.566 121.223 -0.051 0.000 2.276 54 L HA 0.318 4.655 4.340 -0.004 0.000 0.286 54 L C -1.823 175.034 176.870 -0.022 0.000 1.024 54 L CA -2.179 52.641 54.840 -0.034 0.000 0.826 54 L CB 1.255 43.313 42.059 -0.002 0.000 1.211 54 L HN 0.277 nan 8.230 nan 0.000 0.422 55 P HA -0.116 nan 4.420 nan 0.000 0.220 55 P C 1.167 178.461 177.300 -0.010 0.000 1.148 55 P CA 1.180 64.267 63.100 -0.020 0.000 0.803 55 P CB 0.309 31.995 31.700 -0.022 0.000 0.782 56 G N -0.795 107.989 108.800 -0.026 0.000 2.160 56 G HA2 -0.323 3.634 3.960 -0.004 0.000 0.251 56 G HA3 -0.323 3.634 3.960 -0.004 0.000 0.251 56 G C 0.837 175.712 174.900 -0.041 0.000 1.008 56 G CA 0.644 45.731 45.100 -0.020 0.000 0.724 56 G HN 0.338 nan 8.290 nan 0.000 0.514 57 K N -0.480 119.867 120.400 -0.088 0.000 2.334 57 K HA 0.322 4.640 4.320 -0.004 0.000 0.195 57 K C 1.335 177.792 176.600 -0.238 0.000 1.045 57 K CA 0.859 57.106 56.287 -0.065 0.000 1.004 57 K CB 0.540 33.031 32.500 -0.015 0.000 0.837 57 K HN 0.376 nan 8.250 nan 0.000 0.510 58 S N 0.693 116.167 115.700 -0.377 0.000 2.634 58 S HA 0.088 4.556 4.470 -0.004 0.000 0.296 58 S C -0.096 174.210 174.600 -0.490 0.000 1.104 58 S CA -0.771 57.219 58.200 -0.350 0.000 0.920 58 S CB 1.442 64.593 63.200 -0.082 0.000 1.111 58 S HN 0.225 nan 8.310 nan 0.000 0.493 59 D N 1.051 121.339 120.400 -0.186 0.000 2.363 59 D HA -0.029 4.608 4.640 -0.004 0.000 0.226 59 D C 0.087 176.455 176.300 0.113 0.000 1.020 59 D CA 0.203 54.213 54.000 0.017 0.000 0.892 59 D CB 0.018 40.931 40.800 0.188 0.000 0.900 59 D HN 0.479 nan 8.370 nan 0.000 0.531 60 W N 1.722 122.965 121.300 -0.095 0.000 2.538 60 W HA 0.332 4.990 4.660 -0.003 0.000 0.291 60 W C -1.600 174.896 176.519 -0.038 0.000 1.020 60 W CA -0.474 56.830 57.345 -0.068 0.000 1.375 60 W CB 0.732 30.145 29.460 -0.079 0.000 1.247 60 W HN -0.221 nan 8.180 nan 0.000 0.377 61 E N 3.429 123.518 120.200 -0.184 0.000 2.145 61 E HA 0.197 4.544 4.350 -0.004 0.000 0.262 61 E C -0.798 175.690 176.600 -0.186 0.000 0.883 61 E CA -0.370 55.980 56.400 -0.083 0.000 0.748 61 E CB 2.861 32.511 29.700 -0.083 0.000 1.140 61 E HN 0.351 nan 8.360 nan 0.000 0.417 62 E N 2.874 123.064 120.200 -0.017 0.000 2.238 62 E HA 0.469 4.816 4.350 -0.004 0.000 0.267 62 E C -1.148 175.524 176.600 0.121 0.000 0.887 62 E CA -0.966 55.436 56.400 0.003 0.000 0.769 62 E CB 1.783 31.577 29.700 0.157 0.000 1.187 62 E HN 0.312 nan 8.360 nan 0.000 0.416 63 V N 1.168 121.076 119.914 -0.010 0.000 2.914 63 V HA 0.785 4.903 4.120 -0.004 0.000 0.314 63 V C -0.770 175.404 176.094 0.134 0.000 1.084 63 V CA -0.930 61.324 62.300 -0.076 0.000 0.963 63 V CB 1.880 33.308 31.823 -0.658 0.000 1.025 63 V HN 0.749 nan 8.190 nan 0.000 0.432 64 R N 1.351 122.046 120.500 0.326 0.000 2.673 64 R HA 0.873 5.211 4.340 -0.004 0.000 0.281 64 R C -1.017 175.471 176.300 0.313 0.000 0.991 64 R CA -0.307 55.983 56.100 0.317 0.000 0.896 64 R CB 2.358 32.934 30.300 0.460 0.000 1.201 64 R HN 1.172 nan 8.270 nan 0.000 0.457 65 V N -0.652 119.357 119.914 0.159 0.000 3.141 65 V HA 1.058 5.175 4.120 -0.004 0.000 0.312 65 V C -1.078 174.921 176.094 -0.158 0.000 1.157 65 V CA -0.800 61.525 62.300 0.041 0.000 1.041 65 V CB 1.964 33.863 31.823 0.127 0.000 1.071 65 V HN 0.881 nan 8.190 nan 0.000 0.441 66 A N 1.498 123.998 122.820 -0.534 0.000 2.606 66 A HA 0.966 5.284 4.320 -0.004 0.000 0.293 66 A C -0.859 175.784 177.584 -1.569 0.000 1.082 66 A CA -0.850 50.459 52.037 -1.214 0.000 0.685 66 A CB 2.209 19.855 19.000 -2.257 0.000 1.284 66 A HN 1.153 nan 8.150 nan 0.000 0.408 67 R N 0.752 120.324 120.500 -1.547 0.000 2.707 67 R HA 0.405 4.743 4.340 -0.004 0.000 0.272 67 R C -1.230 174.581 176.300 -0.815 0.000 1.011 67 R CA -0.688 54.556 56.100 -1.427 0.000 0.893 67 R CB 1.659 30.592 30.300 -2.277 0.000 1.233 67 R HN 0.784 nan 8.270 nan 0.000 0.464 68 K N 2.340 122.480 120.400 -0.433 0.000 2.298 68 K HA 0.230 4.547 4.320 -0.004 0.000 0.280 68 K C -1.011 175.254 176.600 -0.558 0.000 1.032 68 K CA 0.375 56.506 56.287 -0.260 0.000 0.958 68 K CB 0.522 32.960 32.500 -0.103 0.000 0.978 68 K HN 0.264 nan 8.250 nan 0.000 0.472 69 F N 0.992 120.869 119.950 -0.122 0.000 2.536 69 F HA 0.109 4.634 4.527 -0.004 0.000 0.322 69 F C 1.191 176.961 175.800 -0.050 0.000 1.144 69 F CA -0.721 57.222 58.000 -0.095 0.000 0.924 69 F CB 1.873 40.820 39.000 -0.088 0.000 1.181 69 F HN 0.546 nan 8.300 nan 0.000 0.438 70 E N 1.472 121.749 120.200 0.130 0.000 2.150 70 E HA -0.060 4.288 4.350 -0.004 0.000 0.193 70 E C 1.512 178.164 176.600 0.086 0.000 0.985 70 E CA 1.445 57.890 56.400 0.074 0.000 0.814 70 E CB 0.166 29.889 29.700 0.037 0.000 0.752 70 E HN 0.486 nan 8.360 nan 0.000 0.466 71 R N -0.404 120.162 120.500 0.110 0.000 2.359 71 R HA 0.095 4.433 4.340 -0.004 0.000 0.231 71 R C 1.552 177.898 176.300 0.077 0.000 0.913 71 R CA -0.187 55.958 56.100 0.075 0.000 1.075 71 R CB 0.077 30.409 30.300 0.054 0.000 1.087 71 R HN 0.137 nan 8.270 nan 0.000 0.515 72 L N 1.141 122.425 121.223 0.102 0.000 2.079 72 L HA -0.194 4.144 4.340 -0.004 0.000 0.210 72 L C 2.083 179.034 176.870 0.134 0.000 1.081 72 L CA 2.029 56.931 54.840 0.102 0.000 0.752 72 L CB -0.462 41.663 42.059 0.110 0.000 0.896 72 L HN 0.149 nan 8.230 nan 0.000 0.433 73 S N -1.814 113.947 115.700 0.101 0.000 2.474 73 S HA -0.155 4.313 4.470 -0.004 0.000 0.235 73 S C 1.607 176.259 174.600 0.087 0.000 0.997 73 S CA 1.104 59.363 58.200 0.097 0.000 0.949 73 S CB -0.576 62.663 63.200 0.064 0.000 0.766 73 S HN 0.665 nan 8.310 nan 0.000 0.517 74 E N -0.150 120.093 120.200 0.073 0.000 2.442 74 E HA 0.166 4.513 4.350 -0.004 0.000 0.195 74 E C 0.001 176.623 176.600 0.035 0.000 1.030 74 E CA -0.101 56.329 56.400 0.049 0.000 0.869 74 E CB 0.165 29.890 29.700 0.041 0.000 0.857 74 E HN 0.486 nan 8.360 nan 0.000 0.505 75 C N 0.537 119.868 119.300 0.052 0.000 2.351 75 C HA 0.256 4.714 4.460 -0.004 0.000 0.359 75 C C 1.247 176.009 174.990 -0.381 0.000 1.193 75 C CA -0.439 58.564 59.018 -0.025 0.000 2.270 75 C CB 0.863 28.668 27.740 0.108 0.000 2.369 75 C HN 0.384 nan 8.230 nan 0.000 0.553 76 E N 0.087 119.924 120.200 -0.605 0.000 2.639 76 E HA 0.321 4.669 4.350 -0.004 0.000 0.225 76 E C -0.682 175.275 176.600 -1.072 0.000 0.921 76 E CA 0.268 56.025 56.400 -1.071 0.000 1.184 76 E CB 0.603 30.079 29.700 -0.373 0.000 1.160 76 E HN 0.572 nan 8.360 nan 0.000 0.547 77 I N 1.834 122.068 120.570 -0.559 0.000 2.533 77 I HA 0.314 4.482 4.170 -0.004 0.000 0.290 77 I C -1.415 174.840 176.117 0.229 0.000 1.056 77 I CA -1.147 60.022 61.300 -0.219 0.000 1.057 77 I CB 2.269 39.976 38.000 -0.487 0.000 1.240 77 I HN -0.081 nan 8.210 nan 0.000 0.423 78 L N 6.239 127.671 121.223 0.349 0.000 2.341 78 L HA 0.597 4.935 4.340 -0.004 0.000 0.278 78 L C -0.900 176.088 176.870 0.197 0.000 1.005 78 L CA 0.147 55.174 54.840 0.311 0.000 0.818 78 L CB 1.633 43.867 42.059 0.291 0.000 1.259 78 L HN 0.552 nan 8.230 nan 0.000 0.418 79 E N 3.912 124.248 120.200 0.228 0.000 2.256 79 E HA 0.614 4.962 4.350 -0.004 0.000 0.267 79 E C -1.863 174.836 176.600 0.166 0.000 0.892 79 E CA -0.599 55.849 56.400 0.080 0.000 0.775 79 E CB 2.395 32.220 29.700 0.208 0.000 1.207 79 E HN 0.576 nan 8.360 nan 0.000 0.420 80 Y N -1.317 118.938 120.300 -0.076 0.000 2.656 80 Y HA 0.514 5.062 4.550 -0.004 0.000 0.334 80 Y C -1.604 174.259 175.900 -0.062 0.000 1.179 80 Y CA -1.267 56.831 58.100 -0.004 0.000 1.050 80 Y CB 1.244 39.729 38.460 0.040 0.000 1.308 80 Y HN 0.210 nan 8.280 nan 0.000 0.456 81 D N 1.807 122.321 120.400 0.189 0.000 2.350 81 D HA 0.578 5.215 4.640 -0.004 0.000 0.245 81 D C -0.855 175.421 176.300 -0.038 0.000 1.036 81 D CA -0.196 53.825 54.000 0.036 0.000 0.848 81 D CB 2.939 43.734 40.800 -0.008 0.000 1.307 81 D HN 0.608 nan 8.370 nan 0.000 0.469 82 I N 1.692 122.258 120.570 -0.007 0.000 2.474 82 I HA 0.277 4.445 4.170 -0.004 0.000 0.294 82 I C -1.064 175.107 176.117 0.090 0.000 1.005 82 I CA -0.846 60.454 61.300 0.000 0.000 1.113 82 I CB 1.247 39.330 38.000 0.138 0.000 1.289 82 I HN 0.158 nan 8.210 nan 0.000 0.436 83 Y N 5.833 126.344 120.300 0.352 0.000 2.393 83 Y HA 0.637 5.186 4.550 -0.002 0.000 0.341 83 Y C -0.192 176.006 175.900 0.497 0.000 0.988 83 Y CA -1.236 57.110 58.100 0.409 0.000 1.078 83 Y CB 1.343 39.953 38.460 0.250 0.000 1.203 83 Y HN 0.247 nan 8.280 nan 0.000 0.453 84 I N 4.801 125.750 120.570 0.632 0.000 2.436 84 I HA 0.373 4.540 4.170 -0.004 0.000 0.289 84 I C -2.612 173.715 176.117 0.350 0.000 1.010 84 I CA -2.555 58.966 61.300 0.369 0.000 1.098 84 I CB 2.298 40.351 38.000 0.087 0.000 1.266 84 I HN 0.294 nan 8.210 nan 0.000 0.434 85 P HA -0.080 nan 4.420 nan 0.000 0.261 85 P C -0.343 176.938 177.300 -0.032 0.000 1.173 85 P CA 0.171 63.259 63.100 -0.020 0.000 0.760 85 P CB 0.304 32.076 31.700 0.120 0.000 0.783 86 N N 3.544 122.165 118.700 -0.132 0.000 3.254 86 N HA 0.084 4.822 4.740 -0.004 0.000 0.308 86 N C -0.355 175.134 175.510 -0.034 0.000 1.281 86 N CA -0.333 52.684 53.050 -0.055 0.000 1.212 86 N CB -0.681 37.763 38.487 -0.073 0.000 1.478 86 N HN 0.074 nan 8.380 nan 0.000 0.548 87 V N -1.353 118.573 119.914 0.021 0.000 3.003 87 V HA 0.358 4.476 4.120 -0.004 0.000 0.305 87 V C 0.767 176.887 176.094 0.043 0.000 1.078 87 V CA -0.962 61.365 62.300 0.044 0.000 1.083 87 V CB 0.780 32.673 31.823 0.118 0.000 1.039 87 V HN 0.210 nan 8.190 nan 0.000 0.481 88 E N 1.669 121.888 120.200 0.032 0.000 2.452 88 E HA 0.267 4.615 4.350 -0.004 0.000 0.261 88 E C 1.279 177.904 176.600 0.043 0.000 0.987 88 E CA 1.452 57.868 56.400 0.027 0.000 0.926 88 E CB 0.623 30.333 29.700 0.017 0.000 0.934 88 E HN 1.432 nan 8.360 nan 0.000 0.452 89 G N 2.578 111.401 108.800 0.038 0.000 2.179 89 G HA2 -0.316 3.642 3.960 -0.004 0.000 0.260 89 G HA3 -0.316 3.642 3.960 -0.004 0.000 0.260 89 G C 0.254 175.190 174.900 0.061 0.000 0.977 89 G CA 0.274 45.401 45.100 0.044 0.000 0.641 89 G HN 0.441 nan 8.290 nan 0.000 0.533 90 L N 0.984 122.249 121.223 0.070 0.000 2.628 90 L HA 0.535 4.872 4.340 -0.004 0.000 0.274 90 L C 0.454 177.362 176.870 0.062 0.000 1.209 90 L CA 1.111 55.998 54.840 0.078 0.000 0.930 90 L CB 0.220 42.317 42.059 0.062 0.000 1.183 90 L HN 0.284 nan 8.230 nan 0.000 0.492 91 K N 3.126 123.566 120.400 0.066 0.000 2.523 91 K HA 0.745 5.062 4.320 -0.004 0.000 0.257 91 K C -0.400 176.237 176.600 0.063 0.000 0.932 91 K CA -0.292 56.030 56.287 0.059 0.000 0.812 91 K CB 1.888 34.419 32.500 0.053 0.000 1.326 91 K HN 0.826 nan 8.250 nan 0.000 0.433 92 G N 1.840 110.677 108.800 0.061 0.000 2.318 92 G HA2 -0.044 3.914 3.960 -0.004 0.000 0.367 92 G HA3 -0.044 3.914 3.960 -0.004 0.000 0.367 92 G C -1.635 173.295 174.900 0.051 0.000 1.260 92 G CA -1.015 44.124 45.100 0.065 0.000 1.055 92 G HN 0.478 nan 8.290 nan 0.000 0.484 93 R N -1.144 119.374 120.500 0.030 0.000 2.807 93 R HA 0.717 5.055 4.340 -0.004 0.000 0.276 93 R C -1.309 174.941 176.300 -0.084 0.000 0.979 93 R CA -0.837 55.267 56.100 0.006 0.000 0.928 93 R CB 2.259 32.577 30.300 0.030 0.000 1.191 93 R HN 0.523 nan 8.270 nan 0.000 0.471 94 L N 1.438 122.579 121.223 -0.137 0.000 2.346 94 L HA 0.477 4.814 4.340 -0.004 0.000 0.274 94 L C -0.421 176.341 176.870 -0.181 0.000 1.007 94 L CA -0.243 54.437 54.840 -0.267 0.000 0.818 94 L CB 1.593 43.306 42.059 -0.576 0.000 1.284 94 L HN 0.538 nan 8.230 nan 0.000 0.424 95 R N 4.391 124.762 120.500 -0.214 0.000 2.886 95 R HA 0.311 4.648 4.340 -0.004 0.000 0.306 95 R C -2.460 173.780 176.300 -0.099 0.000 1.300 95 R CA -1.391 54.614 56.100 -0.159 0.000 1.441 95 R CB 0.392 30.554 30.300 -0.230 0.000 1.328 95 R HN 0.429 nan 8.270 nan 0.000 0.629 96 P HA 0.046 nan 4.420 nan 0.000 0.275 96 P C -1.117 176.363 177.300 0.300 0.000 1.228 96 P CA 0.153 63.322 63.100 0.115 0.000 0.786 96 P CB 0.739 32.483 31.700 0.074 0.000 0.927 97 Y N 0.006 120.382 120.300 0.127 0.000 3.008 97 Y HA 0.819 5.367 4.550 -0.004 0.000 0.306 97 Y C -1.959 174.061 175.900 0.199 0.000 1.643 97 Y CA -1.620 56.571 58.100 0.152 0.000 1.087 97 Y CB 0.056 38.590 38.460 0.123 0.000 1.760 97 Y HN 0.651 nan 8.280 nan 0.000 0.438 98 A N 0.035 122.750 122.820 -0.175 0.000 2.609 98 A HA 0.835 5.153 4.320 -0.004 0.000 0.291 98 A C -2.130 175.341 177.584 -0.188 0.000 1.096 98 A CA -0.458 51.429 52.037 -0.249 0.000 0.684 98 A CB 1.591 20.566 19.000 -0.042 0.000 1.282 98 A HN 1.174 nan 8.150 nan 0.000 0.412 99 V N 0.667 120.514 119.914 -0.111 0.000 2.760 99 V HA 0.498 4.616 4.120 -0.004 0.000 0.309 99 V C -0.604 175.485 176.094 -0.007 0.000 1.077 99 V CA -0.407 61.893 62.300 -0.000 0.000 0.910 99 V CB 1.514 33.390 31.823 0.088 0.000 1.008 99 V HN 0.787 nan 8.190 nan 0.000 0.424 100 L N 3.344 124.530 121.223 -0.060 0.000 2.343 100 L HA 0.694 5.032 4.340 -0.004 0.000 0.275 100 L C -0.241 176.538 176.870 -0.151 0.000 1.056 100 L CA -0.217 54.569 54.840 -0.090 0.000 0.804 100 L CB 1.553 43.540 42.059 -0.121 0.000 1.203 100 L HN 0.751 nan 8.230 nan 0.000 0.440 101 N N 1.233 119.819 118.700 -0.189 0.000 2.484 101 N HA 0.446 5.184 4.740 -0.004 0.000 0.269 101 N C -2.891 172.474 175.510 -0.240 0.000 1.237 101 N CA -1.411 51.382 53.050 -0.427 0.000 0.838 101 N CB 2.563 40.518 38.487 -0.887 0.000 1.593 101 N HN 0.099 nan 8.380 nan 0.000 0.485 102 P HA 0.140 nan 4.420 nan 0.000 0.267 102 P C 0.434 177.564 177.300 -0.284 0.000 1.195 102 P CA 1.224 64.129 63.100 -0.324 0.000 0.773 102 P CB 0.472 32.077 31.700 -0.157 0.000 0.837 103 G N 0.299 108.916 108.800 -0.305 0.000 2.218 103 G HA2 -0.214 3.743 3.960 -0.004 0.000 0.216 103 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.216 103 G C -0.115 174.780 174.900 -0.009 0.000 0.994 103 G CA -0.125 44.911 45.100 -0.108 0.000 0.637 103 G HN 0.514 nan 8.290 nan 0.000 0.505 104 W N -0.597 120.696 121.300 -0.012 0.000 6.840 104 W HA -0.096 4.562 4.660 -0.004 0.000 0.413 104 W C 0.525 177.030 176.519 -0.023 0.000 1.605 104 W CA 0.205 57.525 57.345 -0.042 0.000 1.122 104 W CB -1.802 27.639 29.460 -0.032 0.000 2.811 104 W HN 0.454 nan 8.180 nan 0.000 1.578 105 V N 1.378 121.362 119.914 0.118 0.000 2.372 105 V HA 0.088 4.205 4.120 -0.004 0.000 0.261 105 V C 0.953 177.108 176.094 0.101 0.000 1.055 105 V CA -0.729 61.626 62.300 0.092 0.000 0.930 105 V CB 0.485 32.335 31.823 0.045 0.000 1.031 105 V HN 0.012 nan 8.190 nan 0.000 0.479 106 K N 6.034 126.520 120.400 0.143 0.000 2.379 106 K HA 0.454 4.772 4.320 -0.004 0.000 0.284 106 K C -0.204 176.498 176.600 0.169 0.000 1.044 106 K CA 0.041 56.456 56.287 0.213 0.000 0.974 106 K CB 0.704 33.345 32.500 0.235 0.000 0.962 106 K HN 0.769 nan 8.250 nan 0.000 0.474 107 I N -1.882 118.796 120.570 0.180 0.000 2.569 107 I HA 0.539 4.706 4.170 -0.004 0.000 0.296 107 I C 0.652 176.893 176.117 0.207 0.000 1.028 107 I CA -0.733 60.644 61.300 0.129 0.000 1.082 107 I CB 1.970 39.954 38.000 -0.027 0.000 1.264 107 I HN 0.723 nan 8.210 nan 0.000 0.429 108 G N 4.496 113.400 108.800 0.173 0.000 2.179 108 G HA2 -0.193 3.764 3.960 -0.004 0.000 0.257 108 G HA3 -0.193 3.764 3.960 -0.004 0.000 0.257 108 G C 0.096 175.099 174.900 0.172 0.000 1.010 108 G CA -0.306 44.892 45.100 0.164 0.000 0.736 108 G HN 0.601 nan 8.290 nan 0.000 0.513 109 L N 0.837 122.144 121.223 0.139 0.000 2.601 109 L HA 0.193 4.530 4.340 -0.004 0.000 0.277 109 L C 0.895 177.787 176.870 0.038 0.000 1.219 109 L CA 1.277 56.136 54.840 0.032 0.000 0.915 109 L CB -0.724 41.297 42.059 -0.064 0.000 1.160 109 L HN 0.519 nan 8.230 nan 0.000 0.494 113 N N 1.082 119.809 118.700 0.045 0.000 2.482 113 N HA 0.511 5.249 4.740 -0.004 0.000 0.260 113 N C -0.179 175.380 175.510 0.081 0.000 1.236 113 N CA 0.224 53.300 53.050 0.043 0.000 0.938 113 N CB 0.977 39.486 38.487 0.036 0.000 1.128 113 N HN 0.214 nan 8.380 nan 0.000 0.448 114 A N 1.219 124.100 122.820 0.102 0.000 2.589 114 A HA 0.282 4.600 4.320 -0.004 0.000 0.296 114 A C -1.194 176.497 177.584 0.177 0.000 1.062 114 A CA -0.809 51.335 52.037 0.178 0.000 0.686 114 A CB 1.217 20.431 19.000 0.357 0.000 1.282 114 A HN 0.656 nan 8.150 nan 0.000 0.404 115 N N 1.269 120.060 118.700 0.151 0.000 2.470 115 N HA 0.176 4.913 4.740 -0.004 0.000 0.268 115 N C 1.382 177.017 175.510 0.208 0.000 1.136 115 N CA 0.402 53.531 53.050 0.133 0.000 0.961 115 N CB 1.612 40.147 38.487 0.080 0.000 1.067 115 N HN 1.073 nan 8.380 nan 0.000 0.468 116 V N 1.904 121.952 119.914 0.223 0.000 2.515 116 V HA -0.086 4.031 4.120 -0.004 0.000 0.250 116 V C 1.515 177.698 176.094 0.149 0.000 1.058 116 V CA 1.504 63.995 62.300 0.319 0.000 1.064 116 V CB -0.600 31.378 31.823 0.260 0.000 0.675 116 V HN 0.645 nan 8.190 nan 0.000 0.461 117 E N 1.166 121.420 120.200 0.090 0.000 2.347 117 E HA -0.078 4.270 4.350 -0.004 0.000 0.196 117 E C 2.064 178.674 176.600 0.018 0.000 1.008 117 E CA 1.216 57.642 56.400 0.044 0.000 0.852 117 E CB 0.002 29.725 29.700 0.037 0.000 0.783 117 E HN 0.843 nan 8.360 nan 0.000 0.505 118 S N -0.383 115.329 115.700 0.021 0.000 2.559 118 S HA 0.340 4.807 4.470 -0.004 0.000 0.226 118 S C 0.471 175.046 174.600 -0.043 0.000 1.000 118 S CA -0.334 57.865 58.200 -0.002 0.000 0.948 118 S CB 0.606 63.815 63.200 0.015 0.000 0.870 118 S HN 0.149 nan 8.310 nan 0.000 0.497 119 A N 1.520 124.284 122.820 -0.093 0.000 2.322 119 A HA 0.510 4.828 4.320 -0.004 0.000 0.269 119 A C 0.169 177.629 177.584 -0.206 0.000 1.094 119 A CA -0.531 51.360 52.037 -0.243 0.000 0.807 119 A CB 0.171 18.779 19.000 -0.654 0.000 1.047 119 A HN 0.656 nan 8.150 nan 0.000 0.487 120 E N 0.667 120.744 120.200 -0.206 0.000 2.452 120 E HA 0.174 4.522 4.350 -0.004 0.000 0.261 120 E C -0.914 175.608 176.600 -0.130 0.000 0.987 120 E CA 0.207 56.525 56.400 -0.136 0.000 0.926 120 E CB 0.196 29.833 29.700 -0.105 0.000 0.934 120 E HN 0.448 nan 8.360 nan 0.000 0.452 121 I N 5.781 126.292 120.570 -0.097 0.000 2.359 121 I HA 0.371 4.538 4.170 -0.004 0.000 0.294 121 I C 0.140 176.193 176.117 -0.108 0.000 0.987 121 I CA -0.516 60.733 61.300 -0.085 0.000 1.225 121 I CB 1.220 39.175 38.000 -0.075 0.000 1.366 121 I HN 0.558 nan 8.210 nan 0.000 0.466 122 I N 4.598 125.093 120.570 -0.126 0.000 3.042 122 I HA 0.558 4.726 4.170 -0.004 0.000 0.310 122 I C -0.511 175.433 176.117 -0.288 0.000 1.117 122 I CA -0.213 60.930 61.300 -0.261 0.000 1.003 122 I CB 2.589 40.373 38.000 -0.359 0.000 1.228 122 I HN 0.671 nan 8.210 nan 0.000 0.443 123 T N 1.064 115.330 114.554 -0.479 0.000 2.893 123 T HA 0.688 5.036 4.350 -0.004 0.000 0.291 123 T C -1.066 173.179 174.700 -0.758 0.000 1.028 123 T CA -0.482 61.395 62.100 -0.372 0.000 0.995 123 T CB 1.387 70.134 68.868 -0.201 0.000 1.051 123 T HN 0.258 nan 8.240 nan 0.000 0.470 124 F N 0.243 120.190 119.950 -0.006 0.000 2.569 124 F HA 0.645 5.170 4.527 -0.003 0.000 0.312 124 F C 1.116 176.908 175.800 -0.013 0.000 1.109 124 F CA -0.555 57.380 58.000 -0.109 0.000 0.919 124 F CB 1.893 40.686 39.000 -0.344 0.000 1.211 124 F HN 1.091 nan 8.300 nan 0.000 0.446 125 G N 1.540 110.419 108.800 0.132 0.000 2.421 125 G HA2 0.109 4.067 3.960 -0.004 0.000 0.300 125 G HA3 0.109 4.067 3.960 -0.004 0.000 0.300 125 G C 1.117 176.052 174.900 0.059 0.000 0.974 125 G CA 0.898 46.042 45.100 0.073 0.000 1.062 125 G HN 2.036 nan 8.290 nan 0.000 0.514 126 G N -1.759 107.061 108.800 0.033 0.000 2.155 126 G HA2 -0.275 3.682 3.960 -0.004 0.000 0.257 126 G HA3 -0.275 3.682 3.960 -0.004 0.000 0.257 126 G C 0.274 175.179 174.900 0.008 0.000 0.983 126 G CA 1.291 46.396 45.100 0.010 0.000 0.676 126 G HN 1.050 nan 8.290 nan 0.000 0.528 127 K N 0.105 120.534 120.400 0.048 0.000 2.318 127 K HA 0.572 4.889 4.320 -0.004 0.000 0.249 127 K C -0.100 176.461 176.600 -0.065 0.000 0.942 127 K CA -0.749 55.523 56.287 -0.026 0.000 0.808 127 K CB 1.776 34.253 32.500 -0.039 0.000 1.189 127 K HN 0.280 nan 8.250 nan 0.000 0.428 128 E N 1.380 121.445 120.200 -0.226 0.000 2.242 128 E HA 0.301 4.649 4.350 -0.004 0.000 0.275 128 E C -1.155 175.181 176.600 -0.439 0.000 1.002 128 E CA -0.571 55.715 56.400 -0.190 0.000 0.841 128 E CB 1.015 30.633 29.700 -0.137 0.000 1.109 128 E HN 0.327 nan 8.360 nan 0.000 0.394 129 Y N 0.426 120.696 120.300 -0.050 0.000 2.492 129 Y HA 0.325 4.872 4.550 -0.004 0.000 0.346 129 Y C -0.094 175.808 175.900 0.003 0.000 0.997 129 Y CA -1.272 56.845 58.100 0.027 0.000 1.025 129 Y CB 1.282 39.771 38.460 0.047 0.000 1.263 129 Y HN 0.236 nan 8.280 nan 0.000 0.454 130 R N 2.104 122.714 120.500 0.184 0.000 2.390 130 R HA 0.393 4.731 4.340 -0.004 0.000 0.291 130 R C -0.250 176.071 176.300 0.034 0.000 1.070 130 R CA -0.632 55.472 56.100 0.006 0.000 1.014 130 R CB 0.884 31.162 30.300 -0.037 0.000 1.007 130 R HN 0.751 nan 8.270 nan 0.000 0.466 131 R N 2.465 122.852 120.500 -0.187 0.000 2.494 131 R HA 0.423 4.761 4.340 -0.004 0.000 0.305 131 R C -1.241 174.851 176.300 -0.346 0.000 0.959 131 R CA -0.428 55.702 56.100 0.051 0.000 0.864 131 R CB 0.811 31.225 30.300 0.191 0.000 1.159 131 R HN 0.390 nan 8.270 nan 0.000 0.446 132 F N 3.512 123.556 119.950 0.157 0.000 2.500 132 F HA 0.277 4.802 4.527 -0.003 0.000 0.349 132 F C -0.125 175.704 175.800 0.049 0.000 1.127 132 F CA -0.878 57.168 58.000 0.077 0.000 0.998 132 F CB 1.314 40.333 39.000 0.032 0.000 1.237 132 F HN 0.607 nan 8.300 nan 0.000 0.439 133 H N 2.265 121.386 119.070 0.085 0.000 2.502 133 H HA 0.752 5.306 4.556 -0.004 0.000 0.327 133 H C -1.316 173.966 175.328 -0.076 0.000 1.099 133 H CA -0.467 55.584 56.048 0.005 0.000 1.323 133 H CB 1.301 31.073 29.762 0.016 0.000 1.450 133 H HN 0.387 nan 8.280 nan 0.000 0.502 134 V N 6.678 126.118 119.914 -0.790 0.000 2.487 134 V HA 0.405 4.523 4.120 -0.004 0.000 0.298 134 V C -0.314 175.386 176.094 -0.656 0.000 1.028 134 V CA -0.816 61.074 62.300 -0.683 0.000 0.860 134 V CB 1.455 32.593 31.823 -1.142 0.000 0.991 134 V HN 0.799 nan 8.190 nan 0.000 0.427 135 R N 4.864 125.173 120.500 -0.318 0.000 2.513 135 R HA 0.762 5.100 4.340 -0.004 0.000 0.301 135 R C -1.763 174.501 176.300 -0.061 0.000 0.968 135 R CA -0.541 55.460 56.100 -0.165 0.000 0.872 135 R CB 1.554 31.816 30.300 -0.064 0.000 1.177 135 R HN 0.725 nan 8.270 nan 0.000 0.444 136 I N 3.334 123.912 120.570 0.014 0.000 2.498 136 I HA 0.285 4.452 4.170 -0.004 0.000 0.290 136 I C -0.572 175.647 176.117 0.170 0.000 1.032 136 I CA -0.817 60.547 61.300 0.108 0.000 1.073 136 I CB 2.419 40.514 38.000 0.159 0.000 1.251 136 I HN 0.546 nan 8.210 nan 0.000 0.426 137 E N 6.301 126.575 120.200 0.124 0.000 2.191 137 E HA 0.656 5.004 4.350 -0.004 0.000 0.278 137 E C -1.273 175.449 176.600 0.204 0.000 0.972 137 E CA -0.537 55.895 56.400 0.052 0.000 0.804 137 E CB 1.755 31.443 29.700 -0.020 0.000 1.110 137 E HN 0.418 nan 8.360 nan 0.000 0.394 138 F N -1.531 118.421 119.950 0.003 0.000 2.685 138 F HA 0.481 5.005 4.527 -0.004 0.000 0.315 138 F C -0.953 174.868 175.800 0.036 0.000 1.126 138 F CA -1.469 56.548 58.000 0.028 0.000 0.950 138 F CB 0.949 39.971 39.000 0.035 0.000 1.360 138 F HN 0.100 nan 8.300 nan 0.000 0.469 139 D N 1.056 121.561 120.400 0.175 0.000 2.264 139 D HA 0.247 4.885 4.640 -0.004 0.000 0.249 139 D C -0.231 176.128 176.300 0.098 0.000 1.070 139 D CA -0.341 53.700 54.000 0.069 0.000 0.912 139 D CB 1.249 42.105 40.800 0.094 0.000 1.193 139 D HN 0.475 nan 8.370 nan 0.000 0.427 140 R N 0.597 121.109 120.500 0.020 0.000 2.537 140 R HA 0.122 4.460 4.340 -0.004 0.000 0.281 140 R C -0.080 176.283 176.300 0.104 0.000 0.988 140 R CA 0.598 56.736 56.100 0.063 0.000 1.077 140 R CB 0.217 30.535 30.300 0.031 0.000 0.932 140 R HN 0.269 nan 8.270 nan 0.000 0.409 141 T N 1.731 116.365 114.554 0.133 0.000 2.879 141 T HA 0.447 4.794 4.350 -0.004 0.000 0.290 141 T C -0.447 174.299 174.700 0.077 0.000 0.993 141 T CA -0.710 61.453 62.100 0.105 0.000 0.975 141 T CB 1.870 70.812 68.868 0.123 0.000 0.981 141 T HN 0.676 nan 8.240 nan 0.000 0.439 142 A N 1.468 124.319 122.820 0.052 0.000 2.304 142 A HA 0.733 5.051 4.320 -0.004 0.000 0.271 142 A C 1.492 179.091 177.584 0.025 0.000 1.091 142 A CA 0.309 52.368 52.037 0.038 0.000 0.812 142 A CB -0.436 18.582 19.000 0.029 0.000 1.056 142 A HN 1.753 nan 8.150 nan 0.000 0.489 143 G N -0.695 108.117 108.800 0.019 0.000 2.184 143 G HA2 -0.130 3.828 3.960 -0.004 0.000 0.264 143 G HA3 -0.130 3.828 3.960 -0.004 0.000 0.264 143 G C 0.534 175.431 174.900 -0.005 0.000 0.975 143 G CA 0.740 45.843 45.100 0.004 0.000 0.642 143 G HN 2.238 nan 8.290 nan 0.000 0.536 144 V N -2.424 117.495 119.914 0.007 0.000 2.686 144 V HA 0.795 4.913 4.120 -0.004 0.000 0.295 144 V C 0.977 177.081 176.094 0.016 0.000 1.055 144 V CA 0.307 62.604 62.300 -0.005 0.000 1.050 144 V CB 1.667 33.492 31.823 0.005 0.000 0.984 144 V HN 0.086 nan 8.190 nan 0.000 0.482 145 K N 1.611 122.017 120.400 0.011 0.000 2.544 145 K HA 0.317 4.635 4.320 -0.004 0.000 0.213 145 K C 0.022 176.659 176.600 0.061 0.000 1.392 145 K CA 0.200 56.508 56.287 0.035 0.000 0.980 145 K CB 1.128 33.636 32.500 0.015 0.000 1.177 145 K HN 0.909 nan 8.250 nan 0.000 0.570 146 E N 1.357 121.591 120.200 0.058 0.000 2.210 146 E HA 0.351 4.698 4.350 -0.004 0.000 0.266 146 E C -1.266 175.367 176.600 0.054 0.000 0.883 146 E CA -0.844 55.587 56.400 0.052 0.000 0.761 146 E CB 2.396 32.191 29.700 0.157 0.000 1.156 146 E HN -0.142 nan 8.360 nan 0.000 0.412 147 L N 3.261 124.482 121.223 -0.004 0.000 2.296 147 L HA 0.303 4.641 4.340 -0.004 0.000 0.286 147 L C -1.013 175.771 176.870 -0.143 0.000 1.023 147 L CA -0.238 54.603 54.840 0.002 0.000 0.812 147 L CB 0.652 42.748 42.059 0.063 0.000 1.223 147 L HN 0.559 nan 8.230 nan 0.000 0.421 148 H N 5.943 124.942 119.070 -0.118 0.000 2.457 148 H HA 0.434 4.988 4.556 -0.004 0.000 0.335 148 H C -0.727 174.517 175.328 -0.140 0.000 1.115 148 H CA -0.635 55.351 56.048 -0.104 0.000 1.219 148 H CB 1.983 31.760 29.762 0.025 0.000 1.471 148 H HN 0.520 nan 8.280 nan 0.000 0.491 149 I N 1.899 122.438 120.570 -0.052 0.000 2.336 149 I HA 0.207 4.374 4.170 -0.004 0.000 0.292 149 I C 0.693 176.704 176.117 -0.175 0.000 0.991 149 I CA -0.382 60.790 61.300 -0.213 0.000 1.227 149 I CB 1.592 39.358 38.000 -0.389 0.000 1.366 149 I HN 0.606 nan 8.210 nan 0.000 0.466 150 G N 6.160 114.772 108.800 -0.314 0.000 2.415 150 G HA2 0.517 4.475 3.960 -0.004 0.000 0.317 150 G HA3 0.517 4.475 3.960 -0.004 0.000 0.317 150 G C -0.713 174.140 174.900 -0.078 0.000 1.152 150 G CA -0.272 44.673 45.100 -0.259 0.000 0.956 150 G HN 0.349 nan 8.290 nan 0.000 0.458 151 V N 3.426 123.303 119.914 -0.061 0.000 2.350 151 V HA 0.374 4.492 4.120 -0.004 0.000 0.276 151 V C -0.173 175.816 176.094 -0.174 0.000 1.028 151 V CA -0.520 61.721 62.300 -0.099 0.000 0.860 151 V CB 1.285 33.041 31.823 -0.112 0.000 0.990 151 V HN 0.478 nan 8.190 nan 0.000 0.453 152 V N 4.318 124.074 119.914 -0.264 0.000 2.483 152 V HA 0.701 4.819 4.120 -0.004 0.000 0.297 152 V C 0.635 176.492 176.094 -0.394 0.000 1.027 152 V CA -0.433 61.584 62.300 -0.472 0.000 0.855 152 V CB 1.816 33.103 31.823 -0.893 0.000 0.995 152 V HN 0.890 nan 8.190 nan 0.000 0.424 153 G N 1.992 110.596 108.800 -0.326 0.000 2.425 153 G HA2 0.565 4.523 3.960 -0.004 0.000 0.302 153 G HA3 0.565 4.523 3.960 -0.004 0.000 0.302 153 G C -1.162 173.612 174.900 -0.208 0.000 1.159 153 G CA -0.138 44.824 45.100 -0.230 0.000 0.865 153 G HN 0.660 nan 8.290 nan 0.000 0.515 154 D N -0.311 120.017 120.400 -0.120 0.000 2.473 154 D HA 0.241 4.879 4.640 -0.004 0.000 0.253 154 D C 0.121 176.454 176.300 0.056 0.000 1.233 154 D CA -0.847 53.127 54.000 -0.044 0.000 0.908 154 D CB 0.026 40.836 40.800 0.016 0.000 1.170 154 D HN 0.551 nan 8.370 nan 0.000 0.558 155 H N 1.115 120.183 119.070 -0.002 0.000 2.655 155 H HA -0.218 4.336 4.556 -0.004 0.000 0.313 155 H C -0.391 174.941 175.328 0.006 0.000 1.141 155 H CA 0.654 56.707 56.048 0.008 0.000 1.138 155 H CB -1.058 28.713 29.762 0.014 0.000 1.446 155 H HN 0.219 nan 8.280 nan 0.000 0.415 156 L N 0.682 121.926 121.223 0.035 0.000 2.313 156 L HA 0.319 4.657 4.340 -0.004 0.000 0.273 156 L C 0.285 177.190 176.870 0.057 0.000 1.028 156 L CA -0.453 54.410 54.840 0.038 0.000 0.871 156 L CB 0.835 42.883 42.059 -0.019 0.000 1.242 156 L HN 0.256 nan 8.230 nan 0.000 0.434 157 R N 4.167 124.716 120.500 0.083 0.000 2.248 157 R HA 0.303 4.641 4.340 -0.004 0.000 0.328 157 R C -1.887 174.509 176.300 0.161 0.000 1.067 157 R CA -0.166 55.984 56.100 0.083 0.000 0.924 157 R CB 0.316 30.653 30.300 0.061 0.000 1.013 157 R HN 0.684 nan 8.270 nan 0.000 0.454 158 Y N 3.135 123.420 120.300 -0.026 0.000 2.333 158 Y HA 0.190 4.738 4.550 -0.005 0.000 0.319 158 Y C -1.847 174.032 175.900 -0.036 0.000 1.200 158 Y CA -1.236 56.850 58.100 -0.024 0.000 1.084 158 Y CB 1.517 39.962 38.460 -0.025 0.000 1.268 158 Y HN 0.601 nan 8.280 nan 0.000 0.422 159 D N 4.102 124.074 120.400 -0.713 0.000 2.471 159 D HA 0.673 5.311 4.640 -0.004 0.000 0.245 159 D C -0.202 175.646 176.300 -0.752 0.000 1.116 159 D CA 0.704 54.383 54.000 -0.534 0.000 0.853 159 D CB 1.308 41.946 40.800 -0.269 0.000 1.123 159 D HN 1.037 nan 8.370 nan 0.000 0.540 160 G N 3.081 111.506 108.800 -0.625 0.000 2.343 160 G HA2 0.216 4.173 3.960 -0.004 0.000 0.289 160 G HA3 0.216 4.173 3.960 -0.004 0.000 0.289 160 G C -3.160 171.713 174.900 -0.046 0.000 1.295 160 G CA -0.876 44.000 45.100 -0.373 0.000 0.869 160 G HN 0.278 nan 8.290 nan 0.000 0.522 161 P HA 0.607 nan 4.420 nan 0.000 0.279 161 P C -0.539 176.716 177.300 -0.075 0.000 1.239 161 P CA -0.162 62.868 63.100 -0.116 0.000 0.789 161 P CB 1.256 32.795 31.700 -0.268 0.000 0.933 162 I N 2.337 122.723 120.570 -0.306 0.000 2.569 162 I HA 0.418 4.586 4.170 -0.004 0.000 0.296 162 I C -0.332 175.459 176.117 -0.544 0.000 1.028 162 I CA -0.859 60.286 61.300 -0.258 0.000 1.082 162 I CB 1.477 39.412 38.000 -0.107 0.000 1.264 162 I HN 0.156 nan 8.210 nan 0.000 0.429 163 F N 5.219 125.165 119.950 -0.006 0.000 2.522 163 F HA 0.602 5.128 4.527 -0.003 0.000 0.324 163 F C -0.036 175.609 175.800 -0.259 0.000 1.077 163 F CA -0.591 57.328 58.000 -0.135 0.000 0.944 163 F CB 1.590 40.562 39.000 -0.046 0.000 1.175 163 F HN 0.092 nan 8.300 nan 0.000 0.468 164 I N 2.022 122.446 120.570 -0.242 0.000 2.474 164 I HA 0.405 4.573 4.170 -0.004 0.000 0.294 164 I C -0.999 174.922 176.117 -0.326 0.000 1.005 164 I CA -0.415 60.709 61.300 -0.295 0.000 1.113 164 I CB 1.897 39.662 38.000 -0.391 0.000 1.289 164 I HN 0.517 nan 8.210 nan 0.000 0.436 165 D N 4.022 124.364 120.400 -0.097 0.000 2.596 165 D HA 0.311 4.948 4.640 -0.004 0.000 0.262 165 D C -0.878 175.600 176.300 0.297 0.000 1.210 165 D CA -0.291 53.812 54.000 0.171 0.000 0.873 165 D CB 1.405 42.236 40.800 0.051 0.000 1.408 165 D HN 0.482 nan 8.370 nan 0.000 0.441 166 N N 0.216 119.122 118.700 0.343 0.000 2.727 166 N HA -0.124 4.613 4.740 -0.004 0.000 0.251 166 N C -0.733 174.931 175.510 0.257 0.000 1.040 166 N CA 0.415 53.617 53.050 0.253 0.000 0.712 166 N CB -1.453 37.184 38.487 0.251 0.000 0.912 166 N HN 0.164 nan 8.380 nan 0.000 0.545 167 V N 1.060 121.126 119.914 0.253 0.000 2.455 167 V HA 0.231 4.349 4.120 -0.004 0.000 0.273 167 V C 0.987 177.160 176.094 0.132 0.000 1.045 167 V CA 0.081 62.536 62.300 0.259 0.000 0.976 167 V CB 0.845 32.879 31.823 0.351 0.000 0.993 167 V HN 0.173 nan 8.190 nan 0.000 0.475 168 R N 4.969 125.531 120.500 0.104 0.000 2.575 168 R HA 0.706 5.044 4.340 -0.004 0.000 0.293 168 R C -1.457 174.785 176.300 -0.097 0.000 0.983 168 R CA -0.715 55.352 56.100 -0.055 0.000 0.887 168 R CB 2.205 32.496 30.300 -0.014 0.000 1.184 168 R HN 0.565 nan 8.270 nan 0.000 0.445 169 L N 3.449 124.505 121.223 -0.279 0.000 2.341 169 L HA 0.557 4.895 4.340 -0.004 0.000 0.278 169 L C -1.180 175.535 176.870 -0.259 0.000 1.005 169 L CA -0.853 53.892 54.840 -0.157 0.000 0.818 169 L CB 1.181 43.105 42.059 -0.226 0.000 1.259 169 L HN 0.499 nan 8.230 nan 0.000 0.418 170 Y N 1.639 121.913 120.300 -0.044 0.000 2.485 170 Y HA 0.533 5.080 4.550 -0.004 0.000 0.345 170 Y C -0.160 175.733 175.900 -0.013 0.000 0.998 170 Y CA -1.015 57.070 58.100 -0.024 0.000 1.059 170 Y CB 1.887 40.310 38.460 -0.060 0.000 1.234 170 Y HN 0.417 nan 8.280 nan 0.000 0.461 171 K N 1.483 122.015 120.400 0.220 0.000 2.281 171 K HA 0.645 4.962 4.320 -0.004 0.000 0.242 171 K C -0.685 176.088 176.600 0.288 0.000 0.971 171 K CA -1.157 55.242 56.287 0.187 0.000 0.834 171 K CB 2.131 34.686 32.500 0.091 0.000 1.181 171 K HN 0.605 nan 8.250 nan 0.000 0.435 172 R N 1.139 121.766 120.500 0.213 0.000 2.679 172 R HA 0.030 4.368 4.340 -0.004 0.000 0.268 172 R C 0.130 176.408 176.300 -0.038 0.000 1.044 172 R CA 0.391 56.480 56.100 -0.019 0.000 1.105 172 R CB 0.643 30.879 30.300 -0.106 0.000 0.989 172 R HN 0.920 nan 8.270 nan 0.000 0.447 173 T N 0.000 114.489 114.554 -0.108 0.000 3.816 173 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 173 T CA 0.000 62.067 62.100 -0.055 0.000 1.349 173 T CB 0.000 68.830 68.868 -0.064 0.000 0.612 173 T HN 0.000 nan 8.240 nan 0.000 0.658