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 2hzm_1_F DATA FIRST_RESID 2 DATA SEQUENCE VQQLSLFGSI GDDGYDLLIS TLTTISGNPP LLYNSLCTVW KPNPSYXXXX DATA SEQUENCE XXXXXXXXXP NRIKLSKEVP FSYLIDETMM DKPLNFRILK SFTNDKIPLN DATA SEQUENCE YAMXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXESC SPWSLQISDI XXXXXXXSVS MQTIAETIIL SSAGKNSSVS DATA SEQUENCE SLMNGLGYVF EFQYLTIGVK FFMKHGLILE LQKIWQIEEA GNSQITSGGF DATA SEQUENCE LLKAYINVSR GTDIDRINYT ETVLMNLKKE LQGYIELSVP DRQSMDSRVA DATA SEQUENCE HGNILIAAAL EH 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.127 176.094 0.055 0.000 1.182 2 V CA 0.000 62.333 62.300 0.054 0.000 1.235 2 V CB 0.000 31.861 31.823 0.064 0.000 1.184 3 Q N 2.205 122.042 119.800 0.062 0.000 2.325 3 Q HA 0.523 4.863 4.340 0.000 0.000 0.270 3 Q C -1.108 174.939 176.000 0.077 0.000 1.020 3 Q CA -0.387 55.453 55.803 0.063 0.000 0.785 3 Q CB 1.873 30.646 28.738 0.058 0.000 1.259 3 Q HN 0.704 nan 8.270 nan 0.000 0.452 4 Q N 4.575 124.419 119.800 0.074 0.000 2.340 4 Q HA 0.435 4.775 4.340 0.000 0.000 0.259 4 Q C -1.325 174.730 176.000 0.093 0.000 0.964 4 Q CA -0.415 55.441 55.803 0.089 0.000 0.900 4 Q CB 0.855 29.618 28.738 0.042 0.000 1.228 4 Q HN 0.590 nan 8.270 nan 0.000 0.449 5 L N 3.012 124.300 121.223 0.109 0.000 2.309 5 L HA 0.654 4.994 4.340 0.000 0.000 0.282 5 L C -0.208 176.714 176.870 0.086 0.000 1.036 5 L CA -0.519 54.372 54.840 0.085 0.000 0.806 5 L CB 1.496 43.593 42.059 0.063 0.000 1.220 5 L HN 0.785 nan 8.230 nan 0.000 0.429 6 S N 3.038 118.765 115.700 0.045 0.000 2.643 6 S HA 0.811 5.281 4.470 0.000 0.000 0.270 6 S C -1.198 173.338 174.600 -0.107 0.000 1.166 6 S CA -0.937 57.228 58.200 -0.058 0.000 0.815 6 S CB 2.100 65.200 63.200 -0.167 0.000 1.139 6 S HN 0.455 nan 8.310 nan 0.000 0.472 7 L N 0.311 121.359 121.223 -0.292 0.000 2.415 7 L HA 0.769 5.109 4.340 0.000 0.000 0.256 7 L C -1.700 174.925 176.870 -0.409 0.000 1.010 7 L CA -0.696 54.052 54.840 -0.153 0.000 0.826 7 L CB 1.978 44.011 42.059 -0.044 0.000 1.405 7 L HN 0.764 nan 8.230 nan 0.000 0.410 8 F N -0.469 119.520 119.950 0.064 0.000 2.613 8 F HA 0.884 5.411 4.527 0.000 0.000 0.314 8 F C 0.441 176.282 175.800 0.067 0.000 1.075 8 F CA -0.749 57.295 58.000 0.074 0.000 0.945 8 F CB 2.436 41.477 39.000 0.068 0.000 1.310 8 F HN 0.397 nan 8.300 nan 0.000 0.467 9 G N -0.062 108.905 108.800 0.278 0.000 2.646 9 G HA2 0.601 4.561 3.960 0.000 0.000 0.291 9 G HA3 0.601 4.561 3.960 0.000 0.000 0.291 9 G C -1.867 173.150 174.900 0.194 0.000 1.445 9 G CA -0.902 44.311 45.100 0.189 0.000 0.814 9 G HN 0.788 nan 8.290 nan 0.000 0.495 10 S N -0.861 114.937 115.700 0.163 0.000 2.599 10 S HA 0.873 5.343 4.470 0.000 0.000 0.287 10 S C -0.788 173.899 174.600 0.144 0.000 1.105 10 S CA -0.838 57.463 58.200 0.169 0.000 0.899 10 S CB 2.246 65.543 63.200 0.161 0.000 1.100 10 S HN 1.197 nan 8.310 nan 0.000 0.482 11 I N 0.049 120.719 120.570 0.168 0.000 2.918 11 I HA 0.653 4.823 4.170 0.000 0.000 0.301 11 I C 0.120 176.343 176.117 0.177 0.000 1.312 11 I CA -0.614 60.780 61.300 0.157 0.000 1.007 11 I CB 1.907 40.009 38.000 0.170 0.000 1.281 11 I HN 0.970 nan 8.210 nan 0.000 0.440 12 G N 2.720 111.600 108.800 0.133 0.000 2.572 12 G HA2 0.126 4.086 3.960 0.000 0.000 0.261 12 G HA3 0.126 4.086 3.960 0.000 0.000 0.261 12 G C 0.276 175.308 174.900 0.220 0.000 1.197 12 G CA -0.169 44.999 45.100 0.114 0.000 0.870 12 G HN 0.748 nan 8.290 nan 0.000 0.548 13 D N 0.137 120.646 120.400 0.182 0.000 2.182 13 D HA -0.150 4.490 4.640 0.000 0.000 0.201 13 D C 2.054 178.499 176.300 0.243 0.000 0.986 13 D CA 1.577 55.737 54.000 0.266 0.000 0.847 13 D CB 0.042 40.906 40.800 0.107 0.000 0.942 13 D HN 0.615 nan 8.370 nan 0.000 0.467 14 D N -0.071 120.423 120.400 0.155 0.000 2.312 14 D HA -0.069 4.571 4.640 0.000 0.000 0.211 14 D C 1.831 178.212 176.300 0.136 0.000 0.964 14 D CA 0.850 54.927 54.000 0.128 0.000 0.877 14 D CB -0.742 40.108 40.800 0.082 0.000 0.924 14 D HN 0.202 nan 8.370 nan 0.000 0.515 15 G N -1.154 107.739 108.800 0.156 0.000 3.088 15 G HA2 -0.081 3.879 3.960 0.000 0.000 0.217 15 G HA3 -0.081 3.879 3.960 0.000 0.000 0.217 15 G C 1.003 175.977 174.900 0.124 0.000 1.159 15 G CA -0.199 44.978 45.100 0.128 0.000 0.760 15 G HN 0.218 nan 8.290 nan 0.000 0.550 16 Y N 1.730 122.037 120.300 0.011 0.000 2.145 16 Y HA -0.158 4.392 4.550 0.000 0.000 0.286 16 Y C 2.194 178.050 175.900 -0.074 0.000 1.145 16 Y CA 1.959 59.981 58.100 -0.130 0.000 1.148 16 Y CB 0.141 38.477 38.460 -0.207 0.000 0.981 16 Y HN 0.185 nan 8.280 nan 0.000 0.507 17 D N 0.188 120.588 120.400 0.001 0.000 2.144 17 D HA -0.211 4.429 4.640 0.000 0.000 0.199 17 D C 2.364 178.604 176.300 -0.101 0.000 0.984 17 D CA 1.303 55.271 54.000 -0.054 0.000 0.834 17 D CB -0.399 40.447 40.800 0.077 0.000 0.955 17 D HN 0.408 nan 8.370 nan 0.000 0.465 18 L N 0.444 121.638 121.223 -0.049 0.000 2.056 18 L HA -0.133 4.207 4.340 0.000 0.000 0.207 18 L C 2.312 179.100 176.870 -0.138 0.000 1.078 18 L CA 0.626 55.439 54.840 -0.044 0.000 0.749 18 L CB -0.104 41.986 42.059 0.052 0.000 0.901 18 L HN 0.049 nan 8.230 nan 0.000 0.433 19 L N 0.115 121.247 121.223 -0.152 0.000 2.083 19 L HA -0.237 4.103 4.340 0.000 0.000 0.209 19 L C 2.359 179.018 176.870 -0.352 0.000 1.083 19 L CA 1.704 56.411 54.840 -0.222 0.000 0.752 19 L CB -0.550 41.412 42.059 -0.162 0.000 0.899 19 L HN 0.140 nan 8.230 nan 0.000 0.433 20 I N -0.962 119.351 120.570 -0.429 0.000 2.179 20 I HA -0.261 3.909 4.170 0.000 0.000 0.242 20 I C 2.466 178.383 176.117 -0.334 0.000 1.088 20 I CA 1.414 62.455 61.300 -0.431 0.000 1.357 20 I CB -1.351 36.299 38.000 -0.584 0.000 1.051 20 I HN 0.252 nan 8.210 nan 0.000 0.409 21 S N 0.609 116.151 115.700 -0.262 0.000 2.370 21 S HA -0.175 4.295 4.470 0.000 0.000 0.226 21 S C 2.005 176.443 174.600 -0.270 0.000 1.033 21 S CA 2.045 60.121 58.200 -0.206 0.000 1.011 21 S CB -0.435 62.680 63.200 -0.141 0.000 0.852 21 S HN 0.517 nan 8.310 nan 0.000 0.457 22 T N 2.717 117.052 114.554 -0.365 0.000 2.777 22 T HA 0.080 4.430 4.350 0.000 0.000 0.266 22 T C 1.747 176.180 174.700 -0.444 0.000 1.040 22 T CA 0.860 62.674 62.100 -0.477 0.000 1.141 22 T CB -0.356 68.059 68.868 -0.755 0.000 0.868 22 T HN 0.256 nan 8.240 nan 0.000 0.444 23 L N 0.677 121.588 121.223 -0.520 0.000 2.141 23 L HA -0.069 4.271 4.340 0.000 0.000 0.209 23 L C 2.855 179.352 176.870 -0.622 0.000 1.094 23 L CA 1.050 55.449 54.840 -0.736 0.000 0.763 23 L CB -0.934 40.364 42.059 -1.269 0.000 0.908 23 L HN 0.277 nan 8.230 nan 0.000 0.437 24 T N -1.189 113.141 114.554 -0.372 0.000 2.867 24 T HA -0.132 4.218 4.350 0.000 0.000 0.268 24 T C 1.906 176.527 174.700 -0.131 0.000 1.057 24 T CA 1.710 63.736 62.100 -0.123 0.000 1.136 24 T CB -0.080 68.744 68.868 -0.074 0.000 0.874 24 T HN 0.336 nan 8.240 nan 0.000 0.466 25 T N 1.992 116.439 114.554 -0.179 0.000 2.770 25 T HA 0.126 4.476 4.350 0.000 0.000 0.263 25 T C 1.981 176.596 174.700 -0.142 0.000 1.039 25 T CA 0.696 62.710 62.100 -0.143 0.000 1.142 25 T CB -0.287 68.486 68.868 -0.159 0.000 0.868 25 T HN 0.294 nan 8.240 nan 0.000 0.435 26 I N 1.828 122.282 120.570 -0.194 0.000 2.226 26 I HA -0.173 3.997 4.170 0.000 0.000 0.245 26 I C 2.708 178.743 176.117 -0.138 0.000 1.100 26 I CA 1.504 62.701 61.300 -0.171 0.000 1.374 26 I CB -0.290 37.581 38.000 -0.215 0.000 1.057 26 I HN 0.339 nan 8.210 nan 0.000 0.413 27 S N -0.204 115.409 115.700 -0.144 0.000 2.486 27 S HA 0.151 4.621 4.470 0.000 0.000 0.220 27 S C 1.774 176.358 174.600 -0.026 0.000 1.011 27 S CA 0.520 58.677 58.200 -0.073 0.000 0.921 27 S CB 0.523 63.706 63.200 -0.028 0.000 0.785 27 S HN 0.565 nan 8.310 nan 0.000 0.517 28 G N 1.442 110.222 108.800 -0.033 0.000 2.168 28 G HA2 -0.224 3.736 3.960 0.000 0.000 0.263 28 G HA3 -0.224 3.736 3.960 0.000 0.000 0.263 28 G C -0.139 174.773 174.900 0.019 0.000 0.977 28 G CA 0.306 45.397 45.100 -0.014 0.000 0.659 28 G HN 0.582 nan 8.290 nan 0.000 0.533 29 N N 0.501 119.239 118.700 0.064 0.000 2.328 29 N HA 0.608 5.348 4.740 0.000 0.000 0.299 29 N C -2.745 172.831 175.510 0.111 0.000 1.179 29 N CA -1.251 51.853 53.050 0.091 0.000 0.793 29 N CB 2.700 41.264 38.487 0.128 0.000 1.366 29 N HN 0.128 nan 8.380 nan 0.000 0.493 30 P HA 0.315 nan 4.420 nan 0.000 0.279 30 P C -2.753 174.350 177.300 -0.329 0.000 1.252 30 P CA -1.199 61.853 63.100 -0.081 0.000 0.811 30 P CB 0.319 31.989 31.700 -0.050 0.000 1.035 31 P HA 0.235 nan 4.420 nan 0.000 0.276 31 P C -0.669 176.355 177.300 -0.460 0.000 1.230 31 P CA 0.161 62.625 63.100 -1.060 0.000 0.776 31 P CB 0.683 31.838 31.700 -0.908 0.000 0.888 32 L N 3.601 124.592 121.223 -0.387 0.000 2.298 32 L HA 0.297 4.637 4.340 0.000 0.000 0.284 32 L C 0.441 177.358 176.870 0.077 0.000 1.013 32 L CA -1.303 53.483 54.840 -0.090 0.000 0.824 32 L CB 1.240 43.277 42.059 -0.038 0.000 1.221 32 L HN 0.212 nan 8.230 nan 0.000 0.418 33 L N 5.049 126.340 121.223 0.113 0.000 2.453 33 L HA 0.191 4.531 4.340 0.000 0.000 0.272 33 L C -0.313 176.826 176.870 0.448 0.000 1.182 33 L CA 0.607 55.558 54.840 0.186 0.000 0.858 33 L CB -0.134 41.879 42.059 -0.078 0.000 1.120 33 L HN 0.480 nan 8.230 nan 0.000 0.474 34 Y N 1.974 122.550 120.300 0.460 0.000 2.705 34 Y HA 0.728 5.278 4.550 0.000 0.000 0.332 34 Y C -0.962 175.143 175.900 0.341 0.000 1.221 34 Y CA -1.655 56.698 58.100 0.420 0.000 1.059 34 Y CB 1.443 40.029 38.460 0.211 0.000 1.298 34 Y HN 0.677 nan 8.280 nan 0.000 0.459 35 N N -0.042 118.627 118.700 -0.052 0.000 2.927 35 N HA 0.731 5.471 4.740 0.000 0.000 0.248 35 N C -1.919 173.601 175.510 0.016 0.000 1.443 35 N CA -0.115 52.787 53.050 -0.246 0.000 0.870 35 N CB 2.077 40.212 38.487 -0.586 0.000 1.444 35 N HN 1.261 nan 8.380 nan 0.000 0.519 36 S N -0.568 115.146 115.700 0.024 0.000 2.547 36 S HA 0.684 5.154 4.470 0.000 0.000 0.270 36 S C -1.959 172.638 174.600 -0.006 0.000 1.150 36 S CA -0.913 57.318 58.200 0.051 0.000 0.850 36 S CB 1.206 64.512 63.200 0.177 0.000 1.118 36 S HN 0.805 nan 8.310 nan 0.000 0.461 37 L N 1.416 122.610 121.223 -0.048 0.000 2.362 37 L HA 0.870 5.210 4.340 0.000 0.000 0.275 37 L C -1.316 175.536 176.870 -0.030 0.000 0.998 37 L CA -0.044 54.763 54.840 -0.055 0.000 0.820 37 L CB 1.383 43.420 42.059 -0.037 0.000 1.270 37 L HN 1.098 nan 8.230 nan 0.000 0.415 38 C N 1.984 121.135 119.300 -0.248 0.000 2.626 38 C HA 0.872 5.332 4.460 0.000 0.000 0.310 38 C C -0.155 174.722 174.990 -0.189 0.000 1.191 38 C CA -0.650 58.203 59.018 -0.274 0.000 1.517 38 C CB 1.692 28.941 27.740 -0.818 0.000 2.102 38 C HN 0.875 nan 8.230 nan 0.000 0.479 39 T N -0.343 114.215 114.554 0.008 0.000 2.824 39 T HA 0.730 5.080 4.350 0.000 0.000 0.282 39 T C -0.893 173.746 174.700 -0.102 0.000 0.993 39 T CA -0.490 61.568 62.100 -0.070 0.000 0.967 39 T CB 1.145 70.042 68.868 0.048 0.000 0.960 39 T HN 0.430 nan 8.240 nan 0.000 0.441 40 V N 3.473 123.189 119.914 -0.330 0.000 2.417 40 V HA 0.612 4.732 4.120 0.000 0.000 0.291 40 V C -1.005 174.797 176.094 -0.486 0.000 1.024 40 V CA -0.810 61.393 62.300 -0.163 0.000 0.861 40 V CB 0.868 32.693 31.823 0.003 0.000 0.985 40 V HN 0.941 nan 8.190 nan 0.000 0.436 41 W N 3.883 125.165 121.300 -0.029 0.000 2.781 41 W HA 0.798 5.458 4.660 0.000 0.000 0.345 41 W C -0.098 176.543 176.519 0.204 0.000 1.085 41 W CA -0.908 56.465 57.345 0.047 0.000 1.198 41 W CB 1.492 31.012 29.460 0.099 0.000 1.423 41 W HN 0.537 nan 8.180 nan 0.000 0.532 42 K N 0.318 120.930 120.400 0.354 0.000 2.480 42 K HA 0.734 5.054 4.320 0.000 0.000 0.258 42 K C -3.009 173.354 176.600 -0.395 0.000 0.990 42 K CA -2.275 54.054 56.287 0.071 0.000 0.857 42 K CB 1.896 34.383 32.500 -0.022 0.000 1.384 42 K HN -0.034 nan 8.250 nan 0.000 0.446 43 P HA -0.025 nan 4.420 nan 0.000 0.268 43 P C -0.869 176.169 177.300 -0.436 0.000 1.204 43 P CA -0.242 62.362 63.100 -0.827 0.000 0.768 43 P CB 0.383 31.738 31.700 -0.575 0.000 0.842 44 N N 4.982 123.395 118.700 -0.478 0.000 2.294 44 N HA -0.066 4.674 4.740 0.000 0.000 0.263 44 N C -1.130 174.175 175.510 -0.341 0.000 1.281 44 N CA -0.908 51.850 53.050 -0.486 0.000 0.846 44 N CB 0.209 38.088 38.487 -1.012 0.000 1.061 44 N HN 0.303 nan 8.380 nan 0.000 0.478 45 P HA -0.052 nan 4.420 nan 0.000 0.233 45 P C 0.488 177.779 177.300 -0.015 0.000 1.167 45 P CA 0.697 63.747 63.100 -0.083 0.000 0.770 45 P CB 0.097 31.764 31.700 -0.055 0.000 0.837 46 S N -2.627 113.072 115.700 -0.001 0.000 2.634 46 S HA 0.116 4.586 4.470 0.000 0.000 0.221 46 S C 0.334 175.197 174.600 0.440 0.000 0.952 46 S CA -0.463 57.836 58.200 0.165 0.000 0.930 46 S CB -0.683 62.623 63.200 0.176 0.000 0.780 46 S HN -0.074 nan 8.310 nan 0.000 0.498 62 N N 2.910 121.657 118.700 0.078 0.000 2.421 62 N HA 0.118 4.858 4.740 0.000 0.000 0.260 62 N C 0.250 175.899 175.510 0.232 0.000 1.173 62 N CA 0.014 53.145 53.050 0.134 0.000 0.960 62 N CB 1.022 39.599 38.487 0.150 0.000 1.273 62 N HN 0.272 nan 8.380 nan 0.000 0.497 63 R N 1.622 122.233 120.500 0.186 0.000 2.490 63 R HA 0.430 4.770 4.340 0.000 0.000 0.278 63 R C 0.298 176.730 176.300 0.219 0.000 1.069 63 R CA -0.256 55.989 56.100 0.241 0.000 1.080 63 R CB 1.298 31.687 30.300 0.149 0.000 1.030 63 R HN 0.391 nan 8.270 nan 0.000 0.491 64 I N 2.198 122.917 120.570 0.248 0.000 2.404 64 I HA 0.255 4.425 4.170 0.000 0.000 0.293 64 I C -0.155 176.094 176.117 0.220 0.000 0.992 64 I CA -0.594 60.763 61.300 0.096 0.000 1.149 64 I CB 1.738 39.609 38.000 -0.215 0.000 1.315 64 I HN 0.382 nan 8.210 nan 0.000 0.446 65 K N 6.394 126.891 120.400 0.161 0.000 2.323 65 K HA 0.585 4.905 4.320 0.000 0.000 0.259 65 K C -1.656 175.047 176.600 0.172 0.000 0.947 65 K CA -0.628 55.781 56.287 0.203 0.000 0.819 65 K CB 1.296 33.904 32.500 0.180 0.000 1.109 65 K HN 0.332 nan 8.250 nan 0.000 0.429 66 L N 2.331 123.683 121.223 0.216 0.000 2.317 66 L HA 0.527 4.867 4.340 0.000 0.000 0.281 66 L C -0.416 176.689 176.870 0.392 0.000 1.024 66 L CA -0.032 54.930 54.840 0.202 0.000 0.810 66 L CB 1.612 43.605 42.059 -0.109 0.000 1.240 66 L HN 0.701 nan 8.230 nan 0.000 0.427 67 S N 2.962 118.972 115.700 0.518 0.000 2.536 67 S HA 0.890 5.360 4.470 0.000 0.000 0.271 67 S C -1.016 173.717 174.600 0.222 0.000 1.134 67 S CA -0.635 57.791 58.200 0.375 0.000 0.897 67 S CB 1.306 64.615 63.200 0.181 0.000 1.094 67 S HN 0.728 nan 8.310 nan 0.000 0.473 68 K N 1.514 121.888 120.400 -0.042 0.000 2.373 68 K HA 0.676 4.996 4.320 0.000 0.000 0.274 68 K C -1.550 174.929 176.600 -0.201 0.000 1.024 68 K CA -0.959 55.169 56.287 -0.266 0.000 0.867 68 K CB 0.718 32.756 32.500 -0.769 0.000 1.524 68 K HN 0.500 nan 8.250 nan 0.000 0.406 69 E N 0.923 120.991 120.200 -0.220 0.000 2.277 69 E HA 0.460 4.810 4.350 0.000 0.000 0.266 69 E C -0.786 175.680 176.600 -0.224 0.000 0.901 69 E CA -0.834 55.467 56.400 -0.165 0.000 0.782 69 E CB 1.978 31.628 29.700 -0.083 0.000 1.228 69 E HN 0.612 nan 8.360 nan 0.000 0.424 70 V N -1.520 118.259 119.914 -0.226 0.000 2.881 70 V HA 0.688 4.808 4.120 0.000 0.000 0.316 70 V C -2.428 173.558 176.094 -0.180 0.000 1.070 70 V CA -2.371 59.797 62.300 -0.220 0.000 0.976 70 V CB 1.328 33.020 31.823 -0.220 0.000 1.038 70 V HN 0.658 nan 8.190 nan 0.000 0.446 71 P HA 0.189 nan 4.420 nan 0.000 0.271 71 P C 0.218 177.543 177.300 0.041 0.000 1.220 71 P CA 0.056 63.148 63.100 -0.014 0.000 0.768 71 P CB 0.653 32.359 31.700 0.009 0.000 0.848 72 F N 2.242 122.226 119.950 0.056 0.000 2.307 72 F HA -0.204 4.323 4.527 0.000 0.000 0.301 72 F C 2.552 178.391 175.800 0.065 0.000 1.076 72 F CA 2.089 60.127 58.000 0.063 0.000 1.383 72 F CB -0.770 38.267 39.000 0.062 0.000 1.055 72 F HN 0.327 nan 8.300 nan 0.000 0.526 73 S N -1.255 114.595 115.700 0.250 0.000 2.440 73 S HA -0.306 4.164 4.470 0.000 0.000 0.238 73 S C 1.901 176.601 174.600 0.166 0.000 1.010 73 S CA 1.126 59.428 58.200 0.169 0.000 0.972 73 S CB -1.290 61.981 63.200 0.119 0.000 0.774 73 S HN 0.565 nan 8.310 nan 0.000 0.501 74 Y N 1.774 122.090 120.300 0.027 0.000 2.457 74 Y HA 0.299 4.849 4.550 0.000 0.000 0.292 74 Y C 1.628 177.517 175.900 -0.019 0.000 1.125 74 Y CA 0.539 58.633 58.100 -0.009 0.000 1.254 74 Y CB -0.098 38.332 38.460 -0.051 0.000 1.012 74 Y HN 0.234 nan 8.280 nan 0.000 0.555 75 L N 0.083 121.306 121.223 0.001 0.000 2.269 75 L HA 0.180 4.520 4.340 0.000 0.000 0.200 75 L C 0.474 177.325 176.870 -0.032 0.000 1.069 75 L CA 0.433 55.208 54.840 -0.108 0.000 0.804 75 L CB 0.018 42.088 42.059 0.019 0.000 0.987 75 L HN 0.081 nan 8.230 nan 0.000 0.468 76 I N -2.746 117.890 120.570 0.110 0.000 2.969 76 I HA 0.450 4.620 4.170 0.000 0.000 0.307 76 I C -1.401 174.762 176.117 0.077 0.000 1.149 76 I CA -1.204 60.156 61.300 0.100 0.000 1.008 76 I CB 1.990 40.081 38.000 0.152 0.000 1.232 76 I HN -0.067 nan 8.210 nan 0.000 0.435 77 D N 1.840 122.270 120.400 0.051 0.000 2.358 77 D HA 0.127 4.767 4.640 0.000 0.000 0.244 77 D C 0.656 176.974 176.300 0.030 0.000 1.163 77 D CA -0.319 53.704 54.000 0.038 0.000 0.945 77 D CB 0.843 41.659 40.800 0.026 0.000 1.152 77 D HN 0.707 nan 8.370 nan 0.000 0.451 78 E N -0.259 119.958 120.200 0.027 0.000 2.130 78 E HA -0.284 4.066 4.350 0.000 0.000 0.196 78 E C 1.814 178.417 176.600 0.004 0.000 0.998 78 E CA 1.830 58.241 56.400 0.019 0.000 0.806 78 E CB -0.475 29.237 29.700 0.020 0.000 0.738 78 E HN 0.755 nan 8.360 nan 0.000 0.459 79 T N -0.258 114.297 114.554 0.002 0.000 2.915 79 T HA -0.098 4.252 4.350 0.000 0.000 0.269 79 T C 1.916 176.606 174.700 -0.017 0.000 1.071 79 T CA 0.921 63.017 62.100 -0.007 0.000 1.132 79 T CB -0.141 68.724 68.868 -0.005 0.000 0.878 79 T HN 0.070 nan 8.240 nan 0.000 0.479 80 M N 0.101 119.692 119.600 -0.015 0.000 2.200 80 M HA 0.149 4.629 4.480 0.000 0.000 0.265 80 M C 2.518 178.785 176.300 -0.056 0.000 1.066 80 M CA 1.514 56.795 55.300 -0.031 0.000 1.127 80 M CB -0.408 32.188 32.600 -0.008 0.000 1.379 80 M HN 0.272 nan 8.290 nan 0.000 0.420 81 M N -0.174 119.394 119.600 -0.053 0.000 2.319 81 M HA -0.141 4.339 4.480 0.000 0.000 0.265 81 M C 0.562 176.828 176.300 -0.057 0.000 1.068 81 M CA 1.025 56.274 55.300 -0.085 0.000 1.118 81 M CB -0.322 32.242 32.600 -0.062 0.000 1.395 81 M HN 0.125 nan 8.290 nan 0.000 0.435 82 D N 0.548 120.928 120.400 -0.034 0.000 2.339 82 D HA 0.089 4.729 4.640 0.000 0.000 0.217 82 D C 0.118 176.403 176.300 -0.025 0.000 1.050 82 D CA 0.404 54.391 54.000 -0.022 0.000 0.856 82 D CB 0.149 40.943 40.800 -0.011 0.000 0.922 82 D HN 0.274 nan 8.370 nan 0.000 0.518 83 K N 1.856 122.231 120.400 -0.041 0.000 2.298 83 K HA 0.096 4.416 4.320 0.000 0.000 0.280 83 K C -1.373 175.202 176.600 -0.041 0.000 1.032 83 K CA -1.333 54.925 56.287 -0.048 0.000 0.958 83 K CB 1.492 33.948 32.500 -0.073 0.000 0.978 83 K HN -0.121 nan 8.250 nan 0.000 0.472 84 P HA -0.159 nan 4.420 nan 0.000 0.217 84 P C 0.341 177.646 177.300 0.009 0.000 1.148 84 P CA 1.148 64.249 63.100 0.002 0.000 0.828 84 P CB 0.271 31.975 31.700 0.006 0.000 0.783 85 L N 0.822 121.990 121.223 -0.093 0.000 2.984 85 L HA 0.148 4.488 4.340 0.000 0.000 0.246 85 L C 1.567 178.157 176.870 -0.467 0.000 1.268 85 L CA 0.018 54.673 54.840 -0.307 0.000 1.054 85 L CB -1.120 40.709 42.059 -0.384 0.000 1.393 85 L HN -0.061 nan 8.230 nan 0.000 0.532 86 N N 0.496 119.079 118.700 -0.194 0.000 2.184 86 N HA -0.339 4.401 4.740 0.000 0.000 0.190 86 N C 1.657 177.070 175.510 -0.162 0.000 1.011 86 N CA 2.018 54.971 53.050 -0.163 0.000 0.867 86 N CB -1.107 37.323 38.487 -0.096 0.000 0.993 86 N HN 0.505 nan 8.380 nan 0.000 0.433 87 F N 0.110 120.051 119.950 -0.016 0.000 2.307 87 F HA 0.089 4.616 4.527 0.000 0.000 0.301 87 F C 2.014 177.895 175.800 0.135 0.000 1.076 87 F CA 0.449 58.478 58.000 0.048 0.000 1.383 87 F CB -0.488 38.537 39.000 0.042 0.000 1.055 87 F HN -0.100 nan 8.300 nan 0.000 0.526 88 R N 1.425 121.586 120.500 -0.564 0.000 2.148 88 R HA -0.032 4.308 4.340 0.000 0.000 0.227 88 R C 2.353 178.567 176.300 -0.144 0.000 1.103 88 R CA 1.683 57.635 56.100 -0.246 0.000 0.983 88 R CB -0.616 29.437 30.300 -0.411 0.000 0.874 88 R HN 0.598 nan 8.270 nan 0.000 0.451 89 I N -1.091 119.342 120.570 -0.229 0.000 2.423 89 I HA -0.248 3.922 4.170 0.000 0.000 0.254 89 I C 1.827 177.535 176.117 -0.682 0.000 1.151 89 I CA 1.325 62.409 61.300 -0.361 0.000 1.421 89 I CB -0.648 37.156 38.000 -0.327 0.000 1.079 89 I HN 0.062 nan 8.210 nan 0.000 0.431 90 L N 2.225 123.148 121.223 -0.500 0.000 2.089 90 L HA -0.230 4.110 4.340 0.000 0.000 0.213 90 L C 2.806 179.448 176.870 -0.381 0.000 1.079 90 L CA 2.301 56.841 54.840 -0.499 0.000 0.758 90 L CB -0.958 41.148 42.059 0.077 0.000 0.891 90 L HN 0.511 nan 8.230 nan 0.000 0.433 91 K N 0.175 120.424 120.400 -0.253 0.000 2.439 91 K HA -0.075 4.245 4.320 0.000 0.000 0.197 91 K C 1.765 178.291 176.600 -0.124 0.000 1.041 91 K CA 1.335 57.562 56.287 -0.099 0.000 0.970 91 K CB -0.206 32.292 32.500 -0.003 0.000 0.773 91 K HN 0.297 nan 8.250 nan 0.000 0.479 92 S N 0.265 115.836 115.700 -0.215 0.000 2.575 92 S HA 0.115 4.585 4.470 0.000 0.000 0.215 92 S C 0.269 174.919 174.600 0.084 0.000 0.966 92 S CA -0.781 57.365 58.200 -0.089 0.000 0.911 92 S CB -0.550 62.591 63.200 -0.097 0.000 0.780 92 S HN 0.312 nan 8.310 nan 0.000 0.514 93 F N 3.512 123.485 119.950 0.039 0.000 2.626 93 F HA 0.202 4.729 4.527 0.000 0.000 0.353 93 F C 1.505 177.355 175.800 0.084 0.000 1.230 93 F CA -0.642 57.441 58.000 0.139 0.000 1.298 93 F CB 0.095 39.281 39.000 0.309 0.000 1.670 93 F HN 0.337 nan 8.300 nan 0.000 0.633 94 T N -3.095 111.592 114.554 0.221 0.000 3.122 94 T HA 0.159 4.509 4.350 0.000 0.000 0.250 94 T C 0.408 175.170 174.700 0.103 0.000 1.067 94 T CA -0.204 61.951 62.100 0.092 0.000 0.966 94 T CB -0.296 68.600 68.868 0.047 0.000 1.002 94 T HN 0.101 nan 8.240 nan 0.000 0.542 95 N N 1.088 119.904 118.700 0.194 0.000 2.471 95 N HA 0.394 5.134 4.740 0.000 0.000 0.288 95 N C 0.333 176.012 175.510 0.280 0.000 1.220 95 N CA -1.039 52.113 53.050 0.170 0.000 0.893 95 N CB 1.290 39.850 38.487 0.121 0.000 1.256 95 N HN -0.107 nan 8.380 nan 0.000 0.534 96 D N 0.130 120.645 120.400 0.191 0.000 2.269 96 D HA -0.037 4.603 4.640 0.000 0.000 0.208 96 D C -0.202 176.278 176.300 0.300 0.000 0.963 96 D CA 1.213 55.354 54.000 0.235 0.000 0.864 96 D CB 0.364 41.238 40.800 0.123 0.000 0.936 96 D HN 0.305 nan 8.370 nan 0.000 0.505 97 K N 1.039 121.528 120.400 0.148 0.000 2.144 97 K HA 0.310 4.630 4.320 0.000 0.000 0.270 97 K C 0.636 177.081 176.600 -0.258 0.000 1.005 97 K CA -0.522 55.741 56.287 -0.040 0.000 0.932 97 K CB 2.105 34.561 32.500 -0.073 0.000 1.021 97 K HN 0.056 nan 8.250 nan 0.000 0.462 98 I N 0.081 120.297 120.570 -0.590 0.000 2.720 98 I HA 0.277 4.447 4.170 0.000 0.000 0.287 98 I C -2.014 173.660 176.117 -0.739 0.000 1.090 98 I CA -2.108 58.558 61.300 -1.058 0.000 1.384 98 I CB 0.484 37.880 38.000 -1.005 0.000 1.420 98 I HN 0.375 nan 8.210 nan 0.000 0.575 99 P HA 0.229 nan 4.420 nan 0.000 0.268 99 P C -1.084 175.909 177.300 -0.512 0.000 1.205 99 P CA -0.165 62.555 63.100 -0.634 0.000 0.771 99 P CB 1.427 32.565 31.700 -0.937 0.000 0.858 100 L N 2.582 123.587 121.223 -0.363 0.000 2.438 100 L HA 0.347 4.687 4.340 0.000 0.000 0.270 100 L C -0.036 176.711 176.870 -0.205 0.000 0.972 100 L CA -0.345 54.264 54.840 -0.384 0.000 0.831 100 L CB 1.548 43.376 42.059 -0.385 0.000 1.273 100 L HN 0.353 nan 8.230 nan 0.000 0.405 101 N N 4.251 122.843 118.700 -0.180 0.000 2.868 101 N HA 0.091 4.831 4.740 0.000 0.000 0.252 101 N C -1.022 174.514 175.510 0.044 0.000 1.130 101 N CA -0.373 52.655 53.050 -0.037 0.000 1.026 101 N CB 0.219 38.700 38.487 -0.009 0.000 1.335 101 N HN 0.635 nan 8.380 nan 0.000 0.516 102 Y N 2.582 122.822 120.300 -0.101 0.000 2.511 102 Y HA 0.110 4.660 4.550 0.000 0.000 0.332 102 Y C 1.028 176.908 175.900 -0.033 0.000 1.177 102 Y CA 0.563 58.621 58.100 -0.069 0.000 1.422 102 Y CB 0.639 39.061 38.460 -0.063 0.000 1.271 102 Y HN 0.726 nan 8.280 nan 0.000 0.550 103 A N 3.641 126.280 122.820 -0.302 0.000 4.025 103 A HA -0.154 4.166 4.320 0.000 0.000 0.193 103 A C -0.617 176.902 177.584 -0.107 0.000 1.282 103 A CA 0.500 52.395 52.037 -0.238 0.000 1.307 103 A CB -1.841 17.084 19.000 -0.124 0.000 0.995 103 A HN 0.706 nan 8.150 nan 0.000 0.781 160 S N 1.263 116.972 115.700 0.014 0.000 2.563 160 S HA 0.066 4.536 4.470 0.000 0.000 0.294 160 S C 0.966 175.591 174.600 0.041 0.000 1.279 160 S CA -0.333 57.880 58.200 0.022 0.000 1.069 160 S CB -0.042 63.168 63.200 0.016 0.000 0.828 160 S HN 0.576 nan 8.310 nan 0.000 0.497 161 C N 5.117 124.454 119.300 0.062 0.000 2.649 161 C HA 0.729 5.189 4.460 0.000 0.000 0.377 161 C C 1.090 176.156 174.990 0.126 0.000 1.321 161 C CA -0.416 58.677 59.018 0.125 0.000 2.368 161 C CB -0.489 27.339 27.740 0.146 0.000 2.597 161 C HN 0.939 nan 8.230 nan 0.000 0.678 162 S N 1.312 117.111 115.700 0.164 0.000 2.707 162 S HA 0.710 5.180 4.470 0.000 0.000 0.276 162 S C -2.864 171.754 174.600 0.029 0.000 1.179 162 S CA -0.961 57.248 58.200 0.015 0.000 0.992 162 S CB 0.154 63.273 63.200 -0.136 0.000 1.030 162 S HN 0.773 nan 8.310 nan 0.000 0.554 163 P HA 0.381 nan 4.420 nan 0.000 0.275 163 P C -1.375 175.839 177.300 -0.143 0.000 1.227 163 P CA -0.115 62.967 63.100 -0.029 0.000 0.781 163 P CB 0.222 31.891 31.700 -0.052 0.000 0.906 164 W N 0.081 121.374 121.300 -0.011 0.000 3.107 164 W HA 0.463 5.123 4.660 0.000 0.000 0.331 164 W C -0.249 176.268 176.519 -0.003 0.000 1.204 164 W CA -0.401 56.941 57.345 -0.004 0.000 1.184 164 W CB 1.261 30.717 29.460 -0.006 0.000 1.421 164 W HN 0.080 nan 8.180 nan 0.000 0.544 165 S N 2.707 118.568 115.700 0.267 0.000 2.499 165 S HA 0.635 5.105 4.470 0.000 0.000 0.279 165 S C -1.073 173.626 174.600 0.165 0.000 1.219 165 S CA -0.539 57.759 58.200 0.164 0.000 1.062 165 S CB 0.276 63.552 63.200 0.126 0.000 0.978 165 S HN 0.540 nan 8.310 nan 0.000 0.489 166 L N 5.217 126.496 121.223 0.093 0.000 2.298 166 L HA 0.548 4.888 4.340 0.000 0.000 0.284 166 L C -0.749 176.142 176.870 0.035 0.000 1.013 166 L CA -0.288 54.576 54.840 0.039 0.000 0.824 166 L CB 1.116 43.160 42.059 -0.024 0.000 1.221 166 L HN 0.768 nan 8.230 nan 0.000 0.418 167 Q N 5.373 125.202 119.800 0.049 0.000 2.394 167 Q HA 0.640 4.980 4.340 0.000 0.000 0.273 167 Q C -1.382 174.648 176.000 0.049 0.000 1.089 167 Q CA -0.698 55.136 55.803 0.052 0.000 0.812 167 Q CB 3.453 32.236 28.738 0.076 0.000 1.353 167 Q HN 0.594 nan 8.270 nan 0.000 0.438 168 I N 1.505 122.101 120.570 0.044 0.000 2.534 168 I HA 0.366 4.536 4.170 0.000 0.000 0.288 168 I C -0.501 175.649 176.117 0.056 0.000 1.077 168 I CA -0.533 60.798 61.300 0.052 0.000 1.051 168 I CB 2.092 40.114 38.000 0.037 0.000 1.234 168 I HN 0.653 nan 8.210 nan 0.000 0.425 169 S N 3.393 119.131 115.700 0.063 0.000 2.677 169 S HA 0.911 5.381 4.470 0.000 0.000 0.304 169 S C -1.235 173.396 174.600 0.052 0.000 1.108 169 S CA -0.660 57.574 58.200 0.057 0.000 0.944 169 S CB 2.687 65.924 63.200 0.061 0.000 1.127 169 S HN 0.698 nan 8.310 nan 0.000 0.511 170 D N -0.985 119.442 120.400 0.045 0.000 2.615 170 D HA 0.630 5.270 4.640 0.000 0.000 0.267 170 D C -0.873 175.448 176.300 0.035 0.000 1.236 170 D CA -0.766 53.257 54.000 0.038 0.000 0.839 170 D CB 0.552 41.374 40.800 0.037 0.000 1.380 170 D HN 0.459 nan 8.370 nan 0.000 0.433 180 V N -0.176 119.764 119.914 0.043 0.000 3.141 180 V HA 0.948 5.068 4.120 0.000 0.000 0.312 180 V C -0.067 176.073 176.094 0.077 0.000 1.157 180 V CA -0.244 62.089 62.300 0.056 0.000 1.041 180 V CB 1.405 33.249 31.823 0.036 0.000 1.071 180 V HN 0.518 nan 8.190 nan 0.000 0.441 181 S N 2.509 118.277 115.700 0.113 0.000 2.562 181 S HA 0.693 5.163 4.470 0.000 0.000 0.275 181 S C -0.488 174.174 174.600 0.104 0.000 1.281 181 S CA -0.530 57.751 58.200 0.135 0.000 1.045 181 S CB 0.502 63.851 63.200 0.249 0.000 0.962 181 S HN 0.991 nan 8.310 nan 0.000 0.503 182 M N 3.895 123.547 119.600 0.087 0.000 2.327 182 M HA 0.414 4.894 4.480 0.000 0.000 0.298 182 M C -1.256 175.085 176.300 0.069 0.000 1.065 182 M CA -0.364 54.979 55.300 0.072 0.000 0.916 182 M CB 1.746 34.380 32.600 0.057 0.000 1.630 182 M HN 0.900 nan 8.290 nan 0.000 0.442 183 Q N 2.354 122.195 119.800 0.068 0.000 2.340 183 Q HA 0.501 4.841 4.340 0.000 0.000 0.276 183 Q C -1.651 174.382 176.000 0.055 0.000 1.048 183 Q CA -0.611 55.229 55.803 0.061 0.000 0.832 183 Q CB 2.693 31.473 28.738 0.070 0.000 1.373 183 Q HN 0.682 nan 8.270 nan 0.000 0.409 184 T N 3.751 118.335 114.554 0.049 0.000 2.837 184 T HA 0.560 4.911 4.350 0.000 0.000 0.285 184 T C -0.323 174.405 174.700 0.046 0.000 0.984 184 T CA -0.224 61.904 62.100 0.046 0.000 1.049 184 T CB 0.322 69.215 68.868 0.041 0.000 0.947 184 T HN 0.406 nan 8.240 nan 0.000 0.472 185 I N 2.502 123.100 120.570 0.046 0.000 2.439 185 I HA 0.536 4.706 4.170 0.000 0.000 0.285 185 I C 0.015 176.158 176.117 0.042 0.000 1.021 185 I CA -1.044 60.284 61.300 0.046 0.000 1.091 185 I CB 1.579 39.606 38.000 0.045 0.000 1.242 185 I HN 0.632 nan 8.210 nan 0.000 0.439 186 A N 5.978 128.821 122.820 0.039 0.000 2.290 186 A HA 0.706 5.026 4.320 0.000 0.000 0.310 186 A C -0.460 177.143 177.584 0.032 0.000 1.202 186 A CA -0.285 51.772 52.037 0.033 0.000 0.837 186 A CB 1.047 20.063 19.000 0.028 0.000 1.139 186 A HN 0.790 nan 8.150 nan 0.000 0.509 187 E N 1.079 121.298 120.200 0.031 0.000 2.383 187 E HA 0.655 5.005 4.350 0.000 0.000 0.275 187 E C -1.240 175.375 176.600 0.026 0.000 0.918 187 E CA -0.434 55.985 56.400 0.032 0.000 0.764 187 E CB 2.183 31.909 29.700 0.044 0.000 1.252 187 E HN 0.609 nan 8.360 nan 0.000 0.449 188 T N 2.498 117.066 114.554 0.024 0.000 2.843 188 T HA 0.491 4.841 4.350 0.000 0.000 0.302 188 T C -1.601 173.118 174.700 0.031 0.000 1.232 188 T CA -0.669 61.443 62.100 0.020 0.000 1.009 188 T CB 0.983 69.853 68.868 0.003 0.000 1.254 188 T HN 0.347 nan 8.240 nan 0.000 0.504 189 I N 3.689 124.279 120.570 0.032 0.000 2.362 189 I HA 0.433 4.603 4.170 0.000 0.000 0.289 189 I C 0.019 176.163 176.117 0.045 0.000 0.994 189 I CA -0.807 60.522 61.300 0.047 0.000 1.158 189 I CB 1.345 39.370 38.000 0.042 0.000 1.315 189 I HN 0.648 nan 8.210 nan 0.000 0.451 190 I N 6.735 127.348 120.570 0.072 0.000 2.337 190 I HA 0.132 4.302 4.170 0.000 0.000 0.291 190 I C 1.219 177.384 176.117 0.081 0.000 1.046 190 I CA -0.068 61.274 61.300 0.070 0.000 1.324 190 I CB 1.116 39.174 38.000 0.097 0.000 1.409 190 I HN 0.516 nan 8.210 nan 0.000 0.494 191 L N 5.097 126.349 121.223 0.049 0.000 2.253 191 L HA 0.096 4.436 4.340 0.000 0.000 0.205 191 L C 0.771 177.664 176.870 0.039 0.000 1.078 191 L CA 0.464 55.327 54.840 0.037 0.000 0.805 191 L CB -0.153 41.918 42.059 0.021 0.000 0.963 191 L HN 0.786 nan 8.230 nan 0.000 0.459 192 S N -1.744 113.980 115.700 0.039 0.000 2.671 192 S HA 0.595 5.065 4.470 0.000 0.000 0.270 192 S C -0.753 173.863 174.600 0.026 0.000 1.166 192 S CA -0.323 57.899 58.200 0.037 0.000 0.868 192 S CB 1.735 64.947 63.200 0.021 0.000 1.190 192 S HN 0.123 nan 8.310 nan 0.000 0.494 193 S N -0.421 115.291 115.700 0.020 0.000 2.643 193 S HA 0.980 5.450 4.470 0.000 0.000 0.270 193 S C -0.864 173.738 174.600 0.004 0.000 1.166 193 S CA -0.445 57.759 58.200 0.007 0.000 0.815 193 S CB 0.901 64.102 63.200 0.001 0.000 1.139 193 S HN 2.479 nan 8.310 nan 0.000 0.472 194 A N -0.590 122.229 122.820 -0.002 0.000 2.597 194 A HA 0.992 5.312 4.320 0.000 0.000 0.292 194 A C 0.106 177.688 177.584 -0.005 0.000 1.057 194 A CA 0.011 52.047 52.037 -0.002 0.000 0.674 194 A CB 0.473 19.473 19.000 -0.001 0.000 1.278 194 A HN 2.861 nan 8.150 nan 0.000 0.416 195 G N 0.103 108.902 108.800 -0.003 0.000 2.331 195 G HA2 0.115 4.075 3.960 0.000 0.000 0.479 195 G HA3 0.115 4.075 3.960 0.000 0.000 0.479 195 G C 0.274 175.172 174.900 -0.003 0.000 1.262 195 G CA 0.166 45.264 45.100 -0.004 0.000 1.029 195 G HN 0.889 nan 8.290 nan 0.000 0.487 196 K N 0.159 120.557 120.400 -0.003 0.000 2.001 196 K HA -0.023 4.298 4.320 0.000 0.000 0.208 196 K C 0.626 177.224 176.600 -0.002 0.000 1.048 196 K CA 1.703 57.989 56.287 -0.001 0.000 0.932 196 K CB -0.160 32.340 32.500 -0.000 0.000 0.715 196 K HN 0.363 nan 8.250 nan 0.000 0.437 197 N N 0.709 119.406 118.700 -0.005 0.000 3.091 197 N HA 0.046 4.786 4.740 0.000 0.000 0.255 197 N C -0.275 175.226 175.510 -0.016 0.000 1.204 197 N CA -0.254 52.792 53.050 -0.008 0.000 0.990 197 N CB 1.347 39.829 38.487 -0.008 0.000 1.260 197 N HN 0.073 nan 8.380 nan 0.000 0.502 198 S N -1.146 114.547 115.700 -0.011 0.000 2.548 198 S HA -0.005 4.465 4.470 0.000 0.000 0.215 198 S C 0.846 175.437 174.600 -0.015 0.000 0.976 198 S CA -0.663 57.529 58.200 -0.013 0.000 0.908 198 S CB -0.213 62.985 63.200 -0.003 0.000 0.781 198 S HN 0.398 nan 8.310 nan 0.000 0.519 199 S N 1.246 116.938 115.700 -0.013 0.000 2.537 199 S HA 0.235 4.705 4.470 0.000 0.000 0.286 199 S C 1.127 175.691 174.600 -0.061 0.000 1.299 199 S CA -0.411 57.783 58.200 -0.010 0.000 1.067 199 S CB 1.118 64.319 63.200 0.001 0.000 0.864 199 S HN 0.180 nan 8.310 nan 0.000 0.494 200 V N 3.666 123.534 119.914 -0.078 0.000 2.439 200 V HA -0.192 3.928 4.120 0.000 0.000 0.253 200 V C 2.648 178.538 176.094 -0.339 0.000 1.074 200 V CA 2.637 64.796 62.300 -0.234 0.000 1.076 200 V CB -0.909 30.689 31.823 -0.375 0.000 0.664 200 V HN 1.109 nan 8.190 nan 0.000 0.461 201 S N -1.173 114.421 115.700 -0.175 0.000 2.368 201 S HA -0.172 4.298 4.470 0.000 0.000 0.224 201 S C 2.164 176.678 174.600 -0.144 0.000 1.029 201 S CA 1.990 60.126 58.200 -0.107 0.000 0.988 201 S CB -0.252 63.023 63.200 0.125 0.000 0.838 201 S HN 0.723 nan 8.310 nan 0.000 0.462 202 S N 1.401 117.047 115.700 -0.090 0.000 2.402 202 S HA 0.088 4.558 4.470 0.000 0.000 0.229 202 S C 1.726 176.260 174.600 -0.110 0.000 1.021 202 S CA 1.020 59.181 58.200 -0.065 0.000 0.974 202 S CB -0.384 62.794 63.200 -0.036 0.000 0.800 202 S HN 0.464 nan 8.310 nan 0.000 0.484 203 L N 0.562 121.683 121.223 -0.171 0.000 2.141 203 L HA -0.069 4.271 4.340 0.000 0.000 0.209 203 L C 2.449 179.163 176.870 -0.259 0.000 1.094 203 L CA 0.753 55.479 54.840 -0.189 0.000 0.763 203 L CB -0.457 41.480 42.059 -0.203 0.000 0.908 203 L HN 0.327 nan 8.230 nan 0.000 0.437 204 M N -0.563 118.784 119.600 -0.421 0.000 2.156 204 M HA -0.127 4.353 4.480 0.000 0.000 0.264 204 M C 1.895 178.093 176.300 -0.170 0.000 1.067 204 M CA 1.566 56.565 55.300 -0.501 0.000 1.131 204 M CB -1.305 30.590 32.600 -1.174 0.000 1.368 204 M HN 0.325 nan 8.290 nan 0.000 0.416 205 N N 0.068 118.709 118.700 -0.098 0.000 2.120 205 N HA -0.105 4.635 4.740 0.000 0.000 0.188 205 N C 1.754 177.285 175.510 0.035 0.000 1.024 205 N CA 1.086 54.151 53.050 0.024 0.000 0.852 205 N CB -0.303 38.210 38.487 0.044 0.000 1.003 205 N HN 0.431 nan 8.380 nan 0.000 0.424 206 G N 0.726 109.522 108.800 -0.006 0.000 2.527 206 G HA2 -0.162 3.798 3.960 0.000 0.000 0.219 206 G HA3 -0.162 3.798 3.960 0.000 0.000 0.219 206 G C 1.250 176.169 174.900 0.032 0.000 1.117 206 G CA 0.459 45.567 45.100 0.012 0.000 0.759 206 G HN 0.217 nan 8.290 nan 0.000 0.556 207 L N -0.749 120.492 121.223 0.030 0.000 2.616 207 L HA 0.315 4.655 4.340 0.000 0.000 0.229 207 L C 1.916 178.916 176.870 0.216 0.000 1.110 207 L CA 0.503 55.388 54.840 0.075 0.000 0.884 207 L CB 0.390 42.431 42.059 -0.029 0.000 1.115 207 L HN 0.340 nan 8.230 nan 0.000 0.481 208 G N -1.178 107.742 108.800 0.201 0.000 2.163 208 G HA2 -0.259 3.701 3.960 0.000 0.000 0.213 208 G HA3 -0.259 3.701 3.960 0.000 0.000 0.213 208 G C -0.231 174.672 174.900 0.005 0.000 0.991 208 G CA -0.566 44.621 45.100 0.145 0.000 0.653 208 G HN 0.138 nan 8.290 nan 0.000 0.518 209 Y N -0.105 120.166 120.300 -0.048 0.000 2.457 209 Y HA 0.669 5.219 4.550 0.000 0.000 0.333 209 Y C 0.729 176.693 175.900 0.106 0.000 1.119 209 Y CA -0.670 57.438 58.100 0.014 0.000 1.143 209 Y CB 2.048 40.535 38.460 0.043 0.000 1.230 209 Y HN 0.564 nan 8.280 nan 0.000 0.469 210 V N -0.415 119.686 119.914 0.311 0.000 3.001 210 V HA 0.542 4.662 4.120 0.000 0.000 0.314 210 V C -0.759 175.591 176.094 0.427 0.000 1.099 210 V CA -1.516 60.996 62.300 0.354 0.000 0.989 210 V CB 1.794 33.688 31.823 0.117 0.000 1.040 210 V HN 0.638 nan 8.190 nan 0.000 0.434 211 F N 1.771 121.792 119.950 0.119 0.000 2.518 211 F HA 0.359 4.886 4.527 0.000 0.000 0.359 211 F C 1.167 176.784 175.800 -0.304 0.000 1.118 211 F CA 0.998 58.666 58.000 -0.553 0.000 1.287 211 F CB 1.026 39.653 39.000 -0.622 0.000 1.132 211 F HN 0.988 nan 8.300 nan 0.000 0.587 212 E N 4.358 123.738 120.200 -1.366 0.000 2.441 212 E HA 0.133 4.483 4.350 0.000 0.000 0.207 212 E C -1.062 174.935 176.600 -1.004 0.000 0.803 212 E CA -0.053 55.847 56.400 -0.834 0.000 1.240 212 E CB 0.566 30.003 29.700 -0.437 0.000 1.233 212 E HN 0.491 nan 8.360 nan 0.000 0.590 213 F N 1.044 120.002 119.950 -1.653 0.000 2.678 213 F HA 0.384 4.911 4.527 0.000 0.000 0.308 213 F C -1.921 173.521 175.800 -0.597 0.000 1.118 213 F CA -0.566 56.855 58.000 -0.965 0.000 0.959 213 F CB 1.915 40.371 39.000 -0.907 0.000 1.305 213 F HN -0.077 nan 8.300 nan 0.000 0.443 214 Q N 4.173 123.592 119.800 -0.635 0.000 2.315 214 Q HA 0.570 4.911 4.340 0.000 0.000 0.273 214 Q C -2.141 173.586 176.000 -0.456 0.000 1.053 214 Q CA -0.752 54.865 55.803 -0.309 0.000 0.817 214 Q CB 2.834 31.615 28.738 0.070 0.000 1.326 214 Q HN 0.681 nan 8.270 nan 0.000 0.423 215 Y N 1.286 121.421 120.300 -0.274 0.000 2.571 215 Y HA 0.757 5.307 4.550 0.000 0.000 0.341 215 Y C -2.194 173.730 175.900 0.039 0.000 1.076 215 Y CA -1.356 56.660 58.100 -0.141 0.000 1.029 215 Y CB 1.291 39.705 38.460 -0.076 0.000 1.308 215 Y HN 0.573 nan 8.280 nan 0.000 0.461 216 L N 3.195 124.577 121.223 0.265 0.000 2.341 216 L HA 0.841 5.181 4.340 0.000 0.000 0.278 216 L C -0.517 176.585 176.870 0.387 0.000 1.005 216 L CA -0.144 54.821 54.840 0.209 0.000 0.818 216 L CB 2.135 44.263 42.059 0.115 0.000 1.259 216 L HN 1.001 nan 8.230 nan 0.000 0.418 217 T N 3.303 118.035 114.554 0.297 0.000 2.863 217 T HA 0.772 5.122 4.350 0.000 0.000 0.285 217 T C -0.489 174.313 174.700 0.171 0.000 1.009 217 T CA -0.559 61.733 62.100 0.321 0.000 0.989 217 T CB 1.035 70.115 68.868 0.353 0.000 1.004 217 T HN 0.510 nan 8.240 nan 0.000 0.455 218 I N 1.973 122.681 120.570 0.230 0.000 2.533 218 I HA 0.740 4.910 4.170 0.000 0.000 0.290 218 I C 0.515 176.706 176.117 0.124 0.000 1.056 218 I CA -0.791 60.601 61.300 0.154 0.000 1.057 218 I CB 2.036 40.276 38.000 0.401 0.000 1.240 218 I HN 1.077 nan 8.210 nan 0.000 0.423 219 G N 4.413 113.120 108.800 -0.154 0.000 2.570 219 G HA2 0.667 4.627 3.960 0.000 0.000 0.310 219 G HA3 0.667 4.627 3.960 0.000 0.000 0.310 219 G C -1.496 173.471 174.900 0.112 0.000 1.266 219 G CA -0.419 44.715 45.100 0.058 0.000 0.825 219 G HN 0.575 nan 8.290 nan 0.000 0.483 220 V N -1.920 118.216 119.914 0.370 0.000 2.962 220 V HA 0.953 5.073 4.120 0.000 0.000 0.313 220 V C -0.708 175.569 176.094 0.306 0.000 1.099 220 V CA -1.038 61.438 62.300 0.294 0.000 0.971 220 V CB 1.404 33.261 31.823 0.056 0.000 1.028 220 V HN 1.232 nan 8.190 nan 0.000 0.430 221 K N 1.677 122.080 120.400 0.005 0.000 2.443 221 K HA 0.860 5.180 4.320 0.000 0.000 0.251 221 K C -1.790 174.523 176.600 -0.479 0.000 0.972 221 K CA -0.621 55.571 56.287 -0.159 0.000 0.833 221 K CB 2.359 34.637 32.500 -0.370 0.000 1.317 221 K HN 0.483 nan 8.250 nan 0.000 0.441 222 F N 0.733 120.497 119.950 -0.310 0.000 2.540 222 F HA 0.467 4.994 4.527 0.000 0.000 0.317 222 F C -0.908 174.655 175.800 -0.395 0.000 1.104 222 F CA -0.951 56.882 58.000 -0.278 0.000 0.913 222 F CB 1.420 40.312 39.000 -0.180 0.000 1.170 222 F HN 0.347 nan 8.300 nan 0.000 0.450 223 F N 3.777 123.771 119.950 0.072 0.000 2.405 223 F HA 0.558 5.085 4.527 0.000 0.000 0.355 223 F C 0.284 176.077 175.800 -0.012 0.000 1.121 223 F CA -0.384 57.613 58.000 -0.005 0.000 1.112 223 F CB 0.906 39.893 39.000 -0.023 0.000 1.126 223 F HN 0.282 nan 8.300 nan 0.000 0.481 224 M N 2.213 121.876 119.600 0.105 0.000 2.861 224 M HA 0.443 4.923 4.480 0.000 0.000 0.294 224 M C -0.111 176.175 176.300 -0.024 0.000 1.185 224 M CA -1.325 53.981 55.300 0.009 0.000 0.809 224 M CB 1.428 33.994 32.600 -0.057 0.000 1.722 224 M HN 0.218 nan 8.290 nan 0.000 0.496 225 K N 0.276 120.599 120.400 -0.129 0.000 2.126 225 K HA 0.264 4.584 4.320 0.000 0.000 0.257 225 K C -0.395 176.077 176.600 -0.213 0.000 1.007 225 K CA 0.056 56.190 56.287 -0.255 0.000 0.928 225 K CB 0.172 32.372 32.500 -0.501 0.000 1.013 225 K HN 0.767 nan 8.250 nan 0.000 0.473 226 H N -0.543 118.554 119.070 0.046 0.000 2.903 226 H HA -0.188 4.369 4.556 0.000 0.000 0.285 226 H C 0.818 176.175 175.328 0.048 0.000 1.231 226 H CA 0.170 56.261 56.048 0.072 0.000 1.135 226 H CB -1.510 28.299 29.762 0.078 0.000 1.328 226 H HN 1.040 nan 8.280 nan 0.000 0.388 227 G N -0.351 108.521 108.800 0.120 0.000 2.168 227 G HA2 -0.342 3.618 3.960 0.000 0.000 0.263 227 G HA3 -0.342 3.618 3.960 0.000 0.000 0.263 227 G C 0.228 175.131 174.900 0.005 0.000 0.977 227 G CA 0.205 45.351 45.100 0.078 0.000 0.659 227 G HN 0.455 nan 8.290 nan 0.000 0.533 228 L N 1.152 122.366 121.223 -0.015 0.000 2.410 228 L HA 0.655 4.995 4.340 0.000 0.000 0.273 228 L C 0.317 177.069 176.870 -0.197 0.000 1.144 228 L CA -0.146 54.626 54.840 -0.114 0.000 0.863 228 L CB 0.391 42.401 42.059 -0.081 0.000 1.140 228 L HN 0.202 nan 8.230 nan 0.000 0.463 229 I N 5.818 126.127 120.570 -0.436 0.000 2.498 229 I HA 0.331 4.501 4.170 0.000 0.000 0.290 229 I C -1.123 174.724 176.117 -0.451 0.000 1.032 229 I CA -0.830 60.150 61.300 -0.533 0.000 1.073 229 I CB 1.889 39.382 38.000 -0.845 0.000 1.251 229 I HN 0.374 nan 8.210 nan 0.000 0.426 230 L N 5.920 127.007 121.223 -0.225 0.000 2.346 230 L HA 0.480 4.820 4.340 0.000 0.000 0.276 230 L C -0.501 176.415 176.870 0.078 0.000 1.006 230 L CA -0.329 54.478 54.840 -0.054 0.000 0.817 230 L CB 1.659 43.698 42.059 -0.034 0.000 1.272 230 L HN 0.501 nan 8.230 nan 0.000 0.421 231 E N 3.355 123.652 120.200 0.162 0.000 2.216 231 E HA 0.457 4.807 4.350 0.000 0.000 0.260 231 E C -1.421 175.389 176.600 0.351 0.000 0.880 231 E CA -0.840 55.736 56.400 0.292 0.000 0.765 231 E CB 2.601 32.495 29.700 0.324 0.000 1.174 231 E HN 0.191 nan 8.360 nan 0.000 0.417 232 L N 4.516 125.984 121.223 0.408 0.000 2.280 232 L HA 0.292 4.632 4.340 0.000 0.000 0.287 232 L C -0.631 176.539 176.870 0.501 0.000 1.023 232 L CA 0.076 55.153 54.840 0.395 0.000 0.819 232 L CB 0.716 42.965 42.059 0.316 0.000 1.212 232 L HN 0.584 nan 8.230 nan 0.000 0.420 233 Q N 3.665 123.779 119.800 0.522 0.000 2.615 233 Q HA 0.605 4.945 4.340 0.000 0.000 0.298 233 Q C -1.519 174.662 176.000 0.301 0.000 1.023 233 Q CA -1.149 54.925 55.803 0.452 0.000 0.768 233 Q CB 2.358 31.314 28.738 0.363 0.000 1.500 233 Q HN 0.473 nan 8.270 nan 0.000 0.441 234 K N 0.545 121.027 120.400 0.137 0.000 2.328 234 K HA 0.709 5.029 4.320 0.000 0.000 0.246 234 K C -1.117 175.398 176.600 -0.142 0.000 0.955 234 K CA -0.642 55.522 56.287 -0.206 0.000 0.817 234 K CB 1.961 34.237 32.500 -0.374 0.000 1.208 234 K HN 0.529 nan 8.250 nan 0.000 0.432 235 I N 1.240 121.581 120.570 -0.382 0.000 2.569 235 I HA 0.392 4.562 4.170 0.000 0.000 0.290 235 I C -1.063 174.929 176.117 -0.208 0.000 1.088 235 I CA -0.796 60.461 61.300 -0.071 0.000 1.047 235 I CB 1.712 39.730 38.000 0.031 0.000 1.237 235 I HN 0.401 nan 8.210 nan 0.000 0.421 236 W N 4.836 126.183 121.300 0.079 0.000 2.702 236 W HA 0.413 5.073 4.660 0.000 0.000 0.331 236 W C -0.287 176.257 176.519 0.041 0.000 1.049 236 W CA -0.536 56.833 57.345 0.041 0.000 1.230 236 W CB 2.092 31.548 29.460 -0.007 0.000 1.408 236 W HN 0.482 nan 8.180 nan 0.000 0.492 237 Q N 2.568 122.497 119.800 0.216 0.000 2.261 237 Q HA 0.276 4.616 4.340 0.000 0.000 0.252 237 Q C -0.637 175.380 176.000 0.028 0.000 0.915 237 Q CA -0.209 55.605 55.803 0.018 0.000 0.915 237 Q CB 1.019 29.799 28.738 0.071 0.000 1.204 237 Q HN 0.281 nan 8.270 nan 0.000 0.421 238 I N 4.402 124.926 120.570 -0.078 0.000 2.291 238 I HA 0.279 4.449 4.170 0.000 0.000 0.290 238 I C 0.064 176.163 176.117 -0.030 0.000 1.050 238 I CA -0.126 61.154 61.300 -0.033 0.000 1.245 238 I CB 0.628 38.602 38.000 -0.043 0.000 1.405 238 I HN 0.703 nan 8.210 nan 0.000 0.478 239 E N 5.024 125.224 120.200 -0.001 0.000 2.222 239 E HA 0.320 4.670 4.350 0.000 0.000 0.267 239 E C 0.547 177.139 176.600 -0.014 0.000 0.963 239 E CA -0.463 55.946 56.400 0.014 0.000 0.837 239 E CB 1.904 31.629 29.700 0.041 0.000 1.183 239 E HN 0.447 nan 8.360 nan 0.000 0.403 240 E N 0.502 120.692 120.200 -0.017 0.000 2.170 240 E HA -0.012 4.338 4.350 0.000 0.000 0.191 240 E C 1.000 177.591 176.600 -0.016 0.000 0.981 240 E CA 0.655 57.034 56.400 -0.035 0.000 0.830 240 E CB 0.215 29.889 29.700 -0.044 0.000 0.775 240 E HN 0.418 nan 8.360 nan 0.000 0.470 241 A N 1.088 123.910 122.820 0.002 0.000 2.379 241 A HA 0.456 4.776 4.320 0.000 0.000 0.236 241 A C 0.631 178.221 177.584 0.010 0.000 1.272 241 A CA 0.505 52.546 52.037 0.007 0.000 0.886 241 A CB 0.313 19.322 19.000 0.016 0.000 0.962 241 A HN 0.186 nan 8.150 nan 0.000 0.504 242 G N 0.224 109.029 108.800 0.008 0.000 3.162 242 G HA2 0.020 3.980 3.960 0.000 0.000 0.599 242 G HA3 0.020 3.980 3.960 0.000 0.000 0.599 242 G C -1.036 173.883 174.900 0.032 0.000 1.335 242 G CA -0.970 44.138 45.100 0.013 0.000 1.091 242 G HN 0.192 nan 8.290 nan 0.000 0.570 243 N N 0.004 118.722 118.700 0.030 0.000 2.326 243 N HA 0.686 5.426 4.740 0.000 0.000 0.239 243 N C 0.583 176.168 175.510 0.124 0.000 1.301 243 N CA 0.711 53.802 53.050 0.070 0.000 0.909 243 N CB 1.314 39.826 38.487 0.041 0.000 1.156 243 N HN 1.362 nan 8.380 nan 0.000 0.462 244 S N -1.570 114.249 115.700 0.198 0.000 2.537 244 S HA 0.186 4.656 4.470 0.000 0.000 0.271 244 S C -1.156 173.555 174.600 0.186 0.000 1.148 244 S CA -1.057 57.255 58.200 0.187 0.000 0.868 244 S CB 1.829 65.095 63.200 0.110 0.000 1.115 244 S HN 0.527 nan 8.310 nan 0.000 0.461 245 Q N 1.859 121.677 119.800 0.029 0.000 2.349 245 Q HA 0.432 4.772 4.340 0.000 0.000 0.254 245 Q C 0.465 176.332 176.000 -0.222 0.000 0.980 245 Q CA -0.579 54.992 55.803 -0.387 0.000 0.924 245 Q CB 0.409 28.761 28.738 -0.644 0.000 1.209 245 Q HN 0.816 nan 8.270 nan 0.000 0.445 246 I N 2.289 122.754 120.570 -0.176 0.000 2.567 246 I HA -0.189 3.981 4.170 0.000 0.000 0.257 246 I C 1.501 177.615 176.117 -0.005 0.000 1.184 246 I CA 1.238 62.505 61.300 -0.053 0.000 1.451 246 I CB -0.110 37.881 38.000 -0.015 0.000 1.089 246 I HN 0.640 nan 8.210 nan 0.000 0.441 247 T N -2.014 112.450 114.554 -0.150 0.000 3.214 247 T HA 0.178 4.528 4.350 0.000 0.000 0.264 247 T C 0.691 175.235 174.700 -0.260 0.000 1.012 247 T CA -0.365 61.660 62.100 -0.125 0.000 0.901 247 T CB -0.600 68.129 68.868 -0.231 0.000 1.070 247 T HN 0.276 nan 8.240 nan 0.000 0.561 248 S N 0.607 116.182 115.700 -0.208 0.000 2.573 248 S HA 0.389 4.859 4.470 0.000 0.000 0.297 248 S C 1.683 176.146 174.600 -0.228 0.000 1.280 248 S CA 0.276 58.357 58.200 -0.199 0.000 1.061 248 S CB 0.023 63.164 63.200 -0.098 0.000 0.812 248 S HN 1.458 nan 8.310 nan 0.000 0.500 249 G N 2.136 110.817 108.800 -0.199 0.000 2.254 249 G HA2 0.154 4.114 3.960 0.000 0.000 0.225 249 G HA3 0.154 4.114 3.960 0.000 0.000 0.225 249 G C 0.568 175.367 174.900 -0.167 0.000 1.003 249 G CA 0.125 45.123 45.100 -0.170 0.000 0.622 249 G HN 1.972 nan 8.290 nan 0.000 0.507 250 G N -1.177 107.472 108.800 -0.252 0.000 2.529 250 G HA2 0.634 4.594 3.960 0.000 0.000 0.238 250 G HA3 0.634 4.594 3.960 0.000 0.000 0.238 250 G C -1.452 173.238 174.900 -0.349 0.000 1.207 250 G CA -0.179 44.818 45.100 -0.172 0.000 0.928 250 G HN 0.686 nan 8.290 nan 0.000 0.495 251 F N -0.470 119.481 119.950 0.000 0.000 2.593 251 F HA 0.771 5.298 4.527 0.000 0.000 0.320 251 F C -0.306 175.552 175.800 0.096 0.000 1.060 251 F CA -0.845 57.190 58.000 0.058 0.000 0.940 251 F CB 2.308 41.397 39.000 0.149 0.000 1.268 251 F HN 0.394 nan 8.300 nan 0.000 0.475 252 L N 3.347 124.765 121.223 0.325 0.000 2.313 252 L HA 0.690 5.030 4.340 0.000 0.000 0.283 252 L C -1.534 175.528 176.870 0.321 0.000 1.013 252 L CA -0.667 54.341 54.840 0.281 0.000 0.816 252 L CB 1.252 43.452 42.059 0.234 0.000 1.236 252 L HN 0.561 nan 8.230 nan 0.000 0.419 253 L N 5.360 126.751 121.223 0.281 0.000 2.307 253 L HA 0.577 4.917 4.340 0.000 0.000 0.284 253 L C -0.788 176.200 176.870 0.197 0.000 1.023 253 L CA -0.121 54.856 54.840 0.228 0.000 0.810 253 L CB 1.142 43.290 42.059 0.149 0.000 1.231 253 L HN 0.758 nan 8.230 nan 0.000 0.423 254 K N 4.491 124.978 120.400 0.146 0.000 2.376 254 K HA 0.842 5.162 4.320 0.000 0.000 0.257 254 K C -1.576 175.001 176.600 -0.038 0.000 0.939 254 K CA -0.584 55.674 56.287 -0.047 0.000 0.809 254 K CB 1.569 34.110 32.500 0.067 0.000 1.121 254 K HN 0.776 nan 8.250 nan 0.000 0.425 255 A N 4.405 127.124 122.820 -0.169 0.000 2.304 255 A HA 0.600 4.920 4.320 0.000 0.000 0.314 255 A C -1.589 175.957 177.584 -0.063 0.000 1.187 255 A CA -0.637 51.334 52.037 -0.111 0.000 0.810 255 A CB 0.246 19.176 19.000 -0.117 0.000 1.183 255 A HN 0.788 nan 8.150 nan 0.000 0.487 256 Y N -0.082 120.136 120.300 -0.137 0.000 2.655 256 Y HA 0.847 5.397 4.550 0.000 0.000 0.336 256 Y C -1.414 174.463 175.900 -0.038 0.000 1.154 256 Y CA -1.746 56.292 58.100 -0.102 0.000 1.055 256 Y CB 1.216 39.614 38.460 -0.103 0.000 1.295 256 Y HN 0.464 nan 8.280 nan 0.000 0.465 257 I N 2.195 122.858 120.570 0.154 0.000 2.607 257 I HA 0.315 4.485 4.170 0.000 0.000 0.290 257 I C -1.360 174.882 176.117 0.208 0.000 1.129 257 I CA -0.765 60.595 61.300 0.100 0.000 1.042 257 I CB 2.275 40.303 38.000 0.046 0.000 1.242 257 I HN 0.706 nan 8.210 nan 0.000 0.421 258 N N 4.760 123.587 118.700 0.211 0.000 2.456 258 N HA 0.656 5.396 4.740 0.000 0.000 0.288 258 N C -0.961 174.622 175.510 0.121 0.000 1.059 258 N CA -0.610 52.546 53.050 0.176 0.000 0.946 258 N CB 2.371 40.971 38.487 0.188 0.000 1.150 258 N HN 0.362 nan 8.380 nan 0.000 0.479 259 V N -0.798 119.176 119.914 0.100 0.000 3.078 259 V HA 0.547 4.667 4.120 0.000 0.000 0.311 259 V C 0.110 176.245 176.094 0.068 0.000 1.138 259 V CA -1.018 61.332 62.300 0.083 0.000 1.007 259 V CB 1.655 33.527 31.823 0.081 0.000 1.045 259 V HN 0.556 nan 8.190 nan 0.000 0.432 260 S N 3.271 119.005 115.700 0.058 0.000 2.558 260 S HA 0.160 4.630 4.470 0.000 0.000 0.293 260 S C 0.523 175.149 174.600 0.045 0.000 1.292 260 S CA -0.314 57.914 58.200 0.047 0.000 1.063 260 S CB -0.087 63.136 63.200 0.038 0.000 0.831 260 S HN 1.009 nan 8.310 nan 0.000 0.499 261 R N 1.399 121.924 120.500 0.041 0.000 2.401 261 R HA 0.396 4.736 4.340 0.000 0.000 0.299 261 R C 0.420 176.740 176.300 0.032 0.000 1.064 261 R CA 0.284 56.407 56.100 0.038 0.000 1.000 261 R CB -0.786 29.535 30.300 0.036 0.000 0.973 261 R HN 0.971 nan 8.270 nan 0.000 0.438 262 G N 2.690 111.509 108.800 0.032 0.000 2.799 262 G HA2 -0.188 3.772 3.960 0.000 0.000 0.271 262 G HA3 -0.188 3.772 3.960 0.000 0.000 0.271 262 G C -0.661 174.255 174.900 0.027 0.000 1.067 262 G CA -0.009 45.107 45.100 0.027 0.000 1.251 262 G HN 0.797 nan 8.290 nan 0.000 0.560 263 T N 1.250 115.822 114.554 0.030 0.000 2.916 263 T HA 0.549 4.899 4.350 0.000 0.000 0.292 263 T C -0.149 174.567 174.700 0.027 0.000 1.055 263 T CA -0.837 61.281 62.100 0.029 0.000 1.009 263 T CB 1.585 70.476 68.868 0.039 0.000 1.118 263 T HN 0.348 nan 8.240 nan 0.000 0.497 264 D N 1.484 121.897 120.400 0.021 0.000 2.531 264 D HA 0.013 4.653 4.640 0.000 0.000 0.239 264 D C 1.455 177.771 176.300 0.027 0.000 1.144 264 D CA 0.203 54.213 54.000 0.018 0.000 0.869 264 D CB 0.869 41.673 40.800 0.007 0.000 1.160 264 D HN 0.443 nan 8.370 nan 0.000 0.484 265 I N 1.411 121.995 120.570 0.025 0.000 2.300 265 I HA -0.296 3.874 4.170 0.000 0.000 0.252 265 I C 1.701 177.839 176.117 0.036 0.000 1.119 265 I CA 1.250 62.567 61.300 0.029 0.000 1.384 265 I CB -0.184 37.830 38.000 0.023 0.000 1.062 265 I HN 0.305 nan 8.210 nan 0.000 0.426 266 D N 0.270 120.689 120.400 0.032 0.000 2.224 266 D HA -0.138 4.502 4.640 0.000 0.000 0.205 266 D C 2.202 178.543 176.300 0.068 0.000 0.965 266 D CA 0.806 54.830 54.000 0.040 0.000 0.852 266 D CB -0.117 40.694 40.800 0.018 0.000 0.947 266 D HN 0.388 nan 8.370 nan 0.000 0.494 267 R N 0.459 120.994 120.500 0.059 0.000 2.075 267 R HA -0.036 4.304 4.340 0.000 0.000 0.226 267 R C 2.298 178.682 176.300 0.140 0.000 1.114 267 R CA 0.312 56.468 56.100 0.094 0.000 0.972 267 R CB 0.078 30.405 30.300 0.045 0.000 0.869 267 R HN -0.020 nan 8.270 nan 0.000 0.437 268 I N 1.825 122.448 120.570 0.087 0.000 2.163 268 I HA -0.268 3.902 4.170 0.000 0.000 0.243 268 I C 1.454 177.611 176.117 0.067 0.000 1.085 268 I CA 1.580 62.923 61.300 0.072 0.000 1.347 268 I CB -1.338 36.693 38.000 0.052 0.000 1.044 268 I HN 0.210 nan 8.210 nan 0.000 0.408 269 N N 0.014 118.755 118.700 0.069 0.000 2.289 269 N HA -0.229 4.511 4.740 0.000 0.000 0.184 269 N C 1.784 177.331 175.510 0.062 0.000 1.016 269 N CA 0.851 53.933 53.050 0.054 0.000 0.872 269 N CB -0.471 38.048 38.487 0.052 0.000 0.973 269 N HN 0.395 nan 8.380 nan 0.000 0.433 270 Y N 1.185 121.475 120.300 -0.017 0.000 2.153 270 Y HA -0.127 4.423 4.550 0.000 0.000 0.289 270 Y C 2.178 178.057 175.900 -0.035 0.000 1.127 270 Y CA 1.470 59.548 58.100 -0.037 0.000 1.131 270 Y CB -0.709 37.718 38.460 -0.055 0.000 0.995 270 Y HN -0.026 nan 8.280 nan 0.000 0.505 271 T N 0.246 114.762 114.554 -0.064 0.000 2.720 271 T HA -0.245 4.105 4.350 0.000 0.000 0.268 271 T C 1.713 176.332 174.700 -0.135 0.000 1.037 271 T CA 1.763 63.789 62.100 -0.123 0.000 1.144 271 T CB -0.362 68.521 68.868 0.026 0.000 0.864 271 T HN 0.464 nan 8.240 nan 0.000 0.444 272 E N 0.180 120.339 120.200 -0.068 0.000 2.209 272 E HA -0.145 4.205 4.350 0.000 0.000 0.196 272 E C 1.992 178.540 176.600 -0.086 0.000 0.993 272 E CA 1.198 57.568 56.400 -0.049 0.000 0.819 272 E CB -0.004 29.689 29.700 -0.012 0.000 0.745 272 E HN 0.406 nan 8.360 nan 0.000 0.477 273 T N -0.276 114.190 114.554 -0.147 0.000 2.857 273 T HA -0.079 4.271 4.350 0.000 0.000 0.266 273 T C 1.840 176.422 174.700 -0.197 0.000 1.048 273 T CA 0.979 62.982 62.100 -0.162 0.000 1.139 273 T CB 0.028 68.782 68.868 -0.190 0.000 0.874 273 T HN 0.024 nan 8.240 nan 0.000 0.455 274 V N 1.932 121.672 119.914 -0.291 0.000 2.307 274 V HA -0.104 4.016 4.120 0.000 0.000 0.245 274 V C 2.518 178.548 176.094 -0.107 0.000 1.045 274 V CA 1.119 63.296 62.300 -0.205 0.000 1.024 274 V CB -0.677 31.021 31.823 -0.207 0.000 0.651 274 V HN 0.347 nan 8.190 nan 0.000 0.449 275 L N -0.875 120.291 121.223 -0.096 0.000 1.989 275 L HA -0.173 4.167 4.340 0.000 0.000 0.211 275 L C 2.517 179.355 176.870 -0.053 0.000 1.071 275 L CA 2.086 56.887 54.840 -0.065 0.000 0.749 275 L CB -1.293 40.737 42.059 -0.048 0.000 0.890 275 L HN 0.308 nan 8.230 nan 0.000 0.431 276 M N -0.445 119.125 119.600 -0.051 0.000 2.149 276 M HA -0.187 4.293 4.480 0.000 0.000 0.261 276 M C 1.981 178.260 176.300 -0.035 0.000 1.064 276 M CA 1.231 56.510 55.300 -0.035 0.000 1.102 276 M CB -1.338 31.243 32.600 -0.033 0.000 1.369 276 M HN 0.346 nan 8.290 nan 0.000 0.408 277 N N 0.631 119.302 118.700 -0.047 0.000 2.084 277 N HA -0.139 4.601 4.740 0.000 0.000 0.190 277 N C 1.795 177.285 175.510 -0.034 0.000 1.030 277 N CA 1.016 54.045 53.050 -0.036 0.000 0.849 277 N CB -0.582 37.882 38.487 -0.038 0.000 1.012 277 N HN 0.269 nan 8.380 nan 0.000 0.423 278 L N 2.023 123.219 121.223 -0.045 0.000 2.042 278 L HA -0.130 4.210 4.340 0.000 0.000 0.210 278 L C 2.213 179.061 176.870 -0.036 0.000 1.076 278 L CA 1.787 56.596 54.840 -0.052 0.000 0.749 278 L CB -0.485 41.533 42.059 -0.069 0.000 0.893 278 L HN 0.061 nan 8.230 nan 0.000 0.432 279 K N -0.482 119.903 120.400 -0.025 0.000 2.057 279 K HA -0.218 4.102 4.320 0.000 0.000 0.207 279 K C 2.136 178.737 176.600 0.002 0.000 1.049 279 K CA 1.681 57.963 56.287 -0.008 0.000 0.931 279 K CB -0.037 32.461 32.500 -0.003 0.000 0.714 279 K HN 0.380 nan 8.250 nan 0.000 0.440 280 K N 0.334 120.732 120.400 -0.003 0.000 2.025 280 K HA -0.174 4.146 4.320 0.000 0.000 0.207 280 K C 2.076 178.684 176.600 0.014 0.000 1.049 280 K CA 1.516 57.805 56.287 0.004 0.000 0.933 280 K CB -0.084 32.415 32.500 -0.002 0.000 0.714 280 K HN 0.095 nan 8.250 nan 0.000 0.438 281 E N 1.136 121.339 120.200 0.004 0.000 2.204 281 E HA -0.113 4.237 4.350 0.000 0.000 0.195 281 E C 1.447 178.077 176.600 0.050 0.000 0.990 281 E CA 0.932 57.337 56.400 0.008 0.000 0.821 281 E CB 0.030 29.711 29.700 -0.031 0.000 0.750 281 E HN 0.214 nan 8.360 nan 0.000 0.477 282 L N 0.746 122.000 121.223 0.051 0.000 2.585 282 L HA 0.103 4.443 4.340 0.000 0.000 0.226 282 L C 0.656 177.625 176.870 0.164 0.000 1.113 282 L CA -0.230 54.684 54.840 0.124 0.000 0.876 282 L CB -0.252 41.833 42.059 0.044 0.000 1.072 282 L HN 0.180 nan 8.230 nan 0.000 0.468 283 Q N 0.365 120.211 119.800 0.077 0.000 2.304 283 Q HA 0.193 4.533 4.340 0.000 0.000 0.301 283 Q C 0.986 176.942 176.000 -0.073 0.000 1.063 283 Q CA 0.818 56.628 55.803 0.012 0.000 0.947 283 Q CB 0.439 29.175 28.738 -0.004 0.000 1.201 283 Q HN 0.247 nan 8.270 nan 0.000 0.389 284 G N 1.930 110.636 108.800 -0.156 0.000 2.234 284 G HA2 -0.314 3.646 3.960 0.000 0.000 0.235 284 G HA3 -0.314 3.646 3.960 0.000 0.000 0.235 284 G C 0.255 174.810 174.900 -0.575 0.000 0.997 284 G CA 0.356 45.233 45.100 -0.372 0.000 0.623 284 G HN 0.688 nan 8.290 nan 0.000 0.514 285 Y N -0.381 119.905 120.300 -0.023 0.000 2.607 285 Y HA 0.690 5.240 4.550 0.000 0.000 0.276 285 Y C 1.115 177.006 175.900 -0.016 0.000 1.117 285 Y CA 0.568 58.651 58.100 -0.029 0.000 1.273 285 Y CB 0.940 39.368 38.460 -0.054 0.000 1.282 285 Y HN 0.404 nan 8.280 nan 0.000 0.514 286 I N 0.191 120.829 120.570 0.114 0.000 2.739 286 I HA 0.176 4.346 4.170 0.000 0.000 0.287 286 I C -1.653 174.501 176.117 0.062 0.000 1.558 286 I CA -0.823 60.525 61.300 0.081 0.000 1.050 286 I CB 1.724 39.778 38.000 0.091 0.000 1.432 286 I HN -0.098 nan 8.210 nan 0.000 0.432 287 E N 7.218 127.451 120.200 0.055 0.000 2.223 287 E HA 0.470 4.820 4.350 0.000 0.000 0.282 287 E C -1.588 175.052 176.600 0.067 0.000 1.046 287 E CA -0.105 56.324 56.400 0.049 0.000 0.857 287 E CB 0.905 30.630 29.700 0.042 0.000 1.055 287 E HN 0.512 nan 8.360 nan 0.000 0.409 288 L N 3.821 125.080 121.223 0.059 0.000 2.344 288 L HA 0.658 4.998 4.340 0.000 0.000 0.272 288 L C -0.037 176.881 176.870 0.080 0.000 1.035 288 L CA -0.462 54.422 54.840 0.073 0.000 0.807 288 L CB 1.434 43.519 42.059 0.042 0.000 1.237 288 L HN 0.870 nan 8.230 nan 0.000 0.442 289 S N 0.123 115.894 115.700 0.120 0.000 2.655 289 S HA 0.315 4.785 4.470 0.000 0.000 0.263 289 S C -1.053 173.662 174.600 0.192 0.000 1.091 289 S CA -0.779 57.492 58.200 0.118 0.000 0.865 289 S CB 0.871 64.122 63.200 0.084 0.000 1.146 289 S HN 0.569 nan 8.310 nan 0.000 0.482 290 V N -0.239 119.762 119.914 0.146 0.000 2.481 290 V HA 0.833 4.953 4.120 0.000 0.000 0.286 290 V C -2.509 173.626 176.094 0.069 0.000 1.042 290 V CA -1.845 60.552 62.300 0.162 0.000 0.928 290 V CB 0.658 32.549 31.823 0.112 0.000 0.986 290 V HN 0.904 nan 8.190 nan 0.000 0.462 291 P HA 0.179 nan 4.420 nan 0.000 0.271 291 P C -0.616 176.650 177.300 -0.057 0.000 1.216 291 P CA 0.035 63.086 63.100 -0.082 0.000 0.776 291 P CB 0.555 32.121 31.700 -0.224 0.000 0.881 292 D N 2.046 122.417 120.400 -0.050 0.000 2.378 292 D HA -0.051 4.589 4.640 0.000 0.000 0.238 292 D C 1.423 177.689 176.300 -0.057 0.000 1.180 292 D CA -0.395 53.581 54.000 -0.041 0.000 0.895 292 D CB 0.572 41.350 40.800 -0.036 0.000 1.192 292 D HN 0.446 nan 8.370 nan 0.000 0.438 293 R N 0.503 120.975 120.500 -0.045 0.000 2.120 293 R HA -0.259 4.081 4.340 0.000 0.000 0.234 293 R C 1.970 178.231 176.300 -0.065 0.000 1.123 293 R CA 1.421 57.490 56.100 -0.051 0.000 0.975 293 R CB -0.552 29.725 30.300 -0.038 0.000 0.866 293 R HN 0.654 nan 8.270 nan 0.000 0.446 294 Q N 1.120 120.883 119.800 -0.062 0.000 2.062 294 Q HA -0.201 4.139 4.340 0.000 0.000 0.209 294 Q C 1.743 177.687 176.000 -0.093 0.000 0.996 294 Q CA 2.804 58.565 55.803 -0.070 0.000 0.859 294 Q CB -0.033 28.669 28.738 -0.061 0.000 0.920 294 Q HN 0.530 nan 8.270 nan 0.000 0.415 295 S N 0.034 115.671 115.700 -0.104 0.000 2.377 295 S HA -0.119 4.351 4.470 0.000 0.000 0.223 295 S C 1.732 176.244 174.600 -0.147 0.000 1.030 295 S CA 1.125 59.244 58.200 -0.135 0.000 0.970 295 S CB -0.260 62.852 63.200 -0.147 0.000 0.830 295 S HN 0.326 nan 8.310 nan 0.000 0.473 296 M N 2.242 121.764 119.600 -0.130 0.000 2.149 296 M HA -0.112 4.368 4.480 0.000 0.000 0.261 296 M C 0.744 176.975 176.300 -0.116 0.000 1.064 296 M CA 1.491 56.716 55.300 -0.125 0.000 1.102 296 M CB -0.487 32.056 32.600 -0.096 0.000 1.369 296 M HN 0.049 nan 8.290 nan 0.000 0.408 297 D N -0.559 119.777 120.400 -0.105 0.000 2.333 297 D HA 0.064 4.704 4.640 0.000 0.000 0.208 297 D C 0.641 176.866 176.300 -0.126 0.000 0.984 297 D CA 0.615 54.554 54.000 -0.101 0.000 0.873 297 D CB -0.328 40.425 40.800 -0.078 0.000 0.935 297 D HN 0.443 nan 8.370 nan 0.000 0.521 298 S N 0.389 116.001 115.700 -0.147 0.000 2.566 298 S HA 0.006 4.476 4.470 0.000 0.000 0.280 298 S C 1.232 175.687 174.600 -0.241 0.000 1.343 298 S CA -0.482 57.614 58.200 -0.175 0.000 1.036 298 S CB 1.820 64.913 63.200 -0.179 0.000 0.866 298 S HN 0.113 nan 8.310 nan 0.000 0.526 299 R N 0.616 120.962 120.500 -0.258 0.000 2.148 299 R HA -0.055 4.285 4.340 0.000 0.000 0.223 299 R C 1.974 177.878 176.300 -0.661 0.000 1.088 299 R CA 1.438 57.320 56.100 -0.364 0.000 0.985 299 R CB -0.735 29.412 30.300 -0.256 0.000 0.880 299 R HN 0.782 nan 8.270 nan 0.000 0.451 300 V N -1.795 117.822 119.914 -0.494 0.000 2.594 300 V HA -0.029 4.091 4.120 0.000 0.000 0.253 300 V C 2.106 177.825 176.094 -0.625 0.000 1.069 300 V CA 1.656 63.640 62.300 -0.526 0.000 1.082 300 V CB -0.785 30.884 31.823 -0.256 0.000 0.680 300 V HN 0.312 nan 8.190 nan 0.000 0.469 301 A N -1.423 121.098 122.820 -0.499 0.000 2.123 301 A HA 0.034 4.354 4.320 0.000 0.000 0.214 301 A C 1.161 178.531 177.584 -0.358 0.000 1.152 301 A CA 0.601 52.413 52.037 -0.376 0.000 0.728 301 A CB -0.731 18.111 19.000 -0.262 0.000 0.814 301 A HN 0.820 nan 8.150 nan 0.000 0.464 302 H N -1.659 117.190 119.070 -0.368 0.000 2.713 302 H HA -0.214 4.342 4.556 0.000 0.000 0.311 302 H C 1.386 176.599 175.328 -0.192 0.000 1.175 302 H CA 0.944 56.801 56.048 -0.320 0.000 1.143 302 H CB -1.888 27.576 29.762 -0.496 0.000 1.434 302 H HN 1.252 nan 8.280 nan 0.000 0.418 303 G N 0.280 109.021 108.800 -0.099 0.000 2.180 303 G HA2 -0.364 3.596 3.960 0.000 0.000 0.263 303 G HA3 -0.364 3.596 3.960 0.000 0.000 0.263 303 G C 0.197 175.079 174.900 -0.031 0.000 0.989 303 G CA 0.573 45.641 45.100 -0.054 0.000 0.692 303 G HN 0.682 nan 8.290 nan 0.000 0.526 304 N N 0.122 118.791 118.700 -0.052 0.000 2.437 304 N HA 0.366 5.106 4.740 0.000 0.000 0.259 304 N C 1.434 176.890 175.510 -0.091 0.000 0.983 304 N CA -0.264 52.771 53.050 -0.025 0.000 0.937 304 N CB 1.058 39.550 38.487 0.008 0.000 1.122 304 N HN 0.183 nan 8.380 nan 0.000 0.499 305 I N 3.870 124.398 120.570 -0.070 0.000 2.361 305 I HA -0.232 3.938 4.170 0.000 0.000 0.251 305 I C 1.769 177.707 176.117 -0.298 0.000 1.133 305 I CA 0.876 62.075 61.300 -0.168 0.000 1.413 305 I CB 0.216 38.170 38.000 -0.075 0.000 1.073 305 I HN 0.525 nan 8.210 nan 0.000 0.424 306 L N 0.733 121.888 121.223 -0.113 0.000 2.017 306 L HA -0.202 4.138 4.340 0.000 0.000 0.208 306 L C 2.149 178.918 176.870 -0.169 0.000 1.073 306 L CA 1.921 56.727 54.840 -0.056 0.000 0.745 306 L CB -0.487 41.632 42.059 0.099 0.000 0.894 306 L HN 0.165 nan 8.230 nan 0.000 0.432 307 I N -0.039 120.403 120.570 -0.213 0.000 2.252 307 I HA -0.180 3.990 4.170 0.000 0.000 0.245 307 I C 2.607 178.596 176.117 -0.213 0.000 1.102 307 I CA 1.393 62.562 61.300 -0.218 0.000 1.385 307 I CB -1.192 36.669 38.000 -0.232 0.000 1.064 307 I HN 0.298 nan 8.210 nan 0.000 0.414 308 A N 0.329 123.005 122.820 -0.241 0.000 1.908 308 A HA -0.173 4.147 4.320 0.000 0.000 0.218 308 A C 2.531 179.957 177.584 -0.263 0.000 1.181 308 A CA 2.030 53.921 52.037 -0.244 0.000 0.627 308 A CB -1.126 17.731 19.000 -0.237 0.000 0.818 308 A HN 0.400 nan 8.150 nan 0.000 0.445 309 A N -0.261 122.339 122.820 -0.365 0.000 1.933 309 A HA 0.168 4.488 4.320 0.000 0.000 0.218 309 A C 2.466 179.966 177.584 -0.140 0.000 1.175 309 A CA 2.029 53.858 52.037 -0.347 0.000 0.628 309 A CB -0.932 17.640 19.000 -0.714 0.000 0.814 309 A HN 1.093 nan 8.150 nan 0.000 0.444 310 A N -0.473 122.279 122.820 -0.113 0.000 2.015 310 A HA 0.075 4.395 4.320 0.000 0.000 0.219 310 A C 1.928 179.433 177.584 -0.132 0.000 1.163 310 A CA 1.211 53.233 52.037 -0.024 0.000 0.646 310 A CB -0.480 18.505 19.000 -0.024 0.000 0.806 310 A HN 0.466 nan 8.150 nan 0.000 0.448 311 L N -0.730 120.354 121.223 -0.232 0.000 2.610 311 L HA -0.025 4.315 4.340 0.000 0.000 0.232 311 L C 2.181 178.802 176.870 -0.414 0.000 1.149 311 L CA 0.307 54.925 54.840 -0.369 0.000 0.872 311 L CB -0.275 41.630 42.059 -0.256 0.000 0.992 311 L HN 0.483 nan 8.230 nan 0.000 0.447 312 E N -0.786 119.257 120.200 -0.261 0.000 2.014 312 E HA -0.007 4.343 4.350 0.000 0.000 0.190 312 E C -0.175 176.397 176.600 -0.047 0.000 0.980 312 E CA 0.333 56.648 56.400 -0.142 0.000 0.807 312 E CB 0.166 29.832 29.700 -0.056 0.000 0.770 312 E HN 0.425 nan 8.360 nan 0.000 0.451 313 H N 0.000 119.063 119.070 -0.012 0.000 2.539 313 H HA 0.000 4.556 4.556 0.000 0.000 0.296 313 H CA 0.000 56.048 56.048 0.001 0.000 1.023 313 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 313 H HN 0.000 nan 8.280 nan 0.000 0.496