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 1bev_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GLPTKPGPGS YQFMTTDEDC SPCILPDFQP TPEIFIPGKV NNLLEIAQVE DATA SEQUENCE SILEANNREG VEGVERYVIP VSVQDALDAQ IYALRLELGG SGPLSSSLLG DATA SEQUENCE TLAKHYTQWS GSVEITCMFT GTFMTTGKVL LAYTPPGGDM PRNREEAMLG DATA SEQUENCE THVIWDFGLQ SSITLVIPWI SASHFRGVSN DDVLNYQYYA AGHVTIWYQT DATA SEQUENCE NMVIPPGFPN TAGIIMMIAA QPNFSFRIQK DREDMTQTAI LQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.103 45.100 0.006 0.000 0.502 2 L N 1.775 123.001 121.223 0.005 0.000 2.433 2 L HA 0.515 4.855 4.340 0.000 0.000 0.275 2 L C -1.793 175.080 176.870 0.004 0.000 1.128 2 L CA -1.062 53.780 54.840 0.004 0.000 0.875 2 L CB 0.049 42.110 42.059 0.003 0.000 1.171 2 L HN 0.257 nan 8.230 nan 0.000 0.463 3 P HA 0.247 nan 4.420 nan 0.000 0.267 3 P C -1.017 176.285 177.300 0.002 0.000 1.205 3 P CA -0.086 63.016 63.100 0.004 0.000 0.765 3 P CB 0.607 32.309 31.700 0.003 0.000 0.828 4 T N -0.579 113.976 114.554 0.002 0.000 2.865 4 T HA 0.553 4.903 4.350 0.000 0.000 0.294 4 T C -0.862 173.838 174.700 -0.001 0.000 1.119 4 T CA -0.999 61.100 62.100 -0.001 0.000 1.007 4 T CB 1.965 70.832 68.868 -0.002 0.000 1.225 4 T HN 0.251 nan 8.240 nan 0.000 0.515 5 K N 2.055 122.451 120.400 -0.007 0.000 2.752 5 K HA 0.362 4.682 4.320 0.000 0.000 0.199 5 K C -2.658 173.931 176.600 -0.018 0.000 1.069 5 K CA -1.356 54.927 56.287 -0.008 0.000 1.033 5 K CB 0.530 33.026 32.500 -0.006 0.000 1.229 5 K HN 0.520 nan 8.250 nan 0.000 0.572 6 P HA 0.120 nan 4.420 nan 0.000 0.265 6 P C -0.066 177.205 177.300 -0.047 0.000 1.193 6 P CA -0.133 62.935 63.100 -0.053 0.000 0.765 6 P CB 1.093 32.758 31.700 -0.058 0.000 0.823 7 G N 2.562 111.325 108.800 -0.061 0.000 3.075 7 G HA2 0.594 4.554 3.960 0.000 0.000 0.253 7 G HA3 0.594 4.554 3.960 0.000 0.000 0.253 7 G C -2.733 172.138 174.900 -0.049 0.000 1.353 7 G CA -1.183 43.892 45.100 -0.042 0.000 1.051 7 G HN 0.352 nan 8.290 nan 0.000 0.553 8 P HA 0.253 nan 4.420 nan 0.000 0.269 8 P C 0.693 177.971 177.300 -0.037 0.000 1.209 8 P CA 1.300 64.386 63.100 -0.023 0.000 0.776 8 P CB 1.108 32.801 31.700 -0.011 0.000 0.876 9 G N 1.168 109.949 108.800 -0.031 0.000 2.195 9 G HA2 -0.213 3.747 3.960 0.000 0.000 0.224 9 G HA3 -0.213 3.747 3.960 0.000 0.000 0.224 9 G C 0.277 175.132 174.900 -0.076 0.000 0.990 9 G CA -0.070 45.010 45.100 -0.035 0.000 0.639 9 G HN 0.608 nan 8.290 nan 0.000 0.514 10 S N 0.565 116.173 115.700 -0.154 0.000 2.537 10 S HA 0.412 4.882 4.470 0.000 0.000 0.286 10 S C 0.869 175.272 174.600 -0.328 0.000 1.299 10 S CA 0.867 58.820 58.200 -0.412 0.000 1.067 10 S CB 0.086 62.919 63.200 -0.612 0.000 0.864 10 S HN 1.023 nan 8.310 nan 0.000 0.494 11 Y N -1.758 118.561 120.300 0.032 0.000 4.929 11 Y HA -0.275 4.275 4.550 0.000 0.000 0.253 11 Y C 0.766 176.704 175.900 0.063 0.000 0.946 11 Y CA 0.940 59.063 58.100 0.038 0.000 1.905 11 Y CB -2.428 36.048 38.460 0.025 0.000 1.400 11 Y HN 0.822 nan 8.280 nan 0.000 0.531 12 Q N 0.860 120.747 119.800 0.146 0.000 2.354 12 Q HA 0.424 4.764 4.340 0.000 0.000 0.244 12 Q C -0.716 175.406 176.000 0.204 0.000 0.969 12 Q CA -0.441 55.448 55.803 0.143 0.000 0.885 12 Q CB 0.980 29.760 28.738 0.071 0.000 1.241 12 Q HN 0.298 nan 8.270 nan 0.000 0.461 13 F N 4.273 124.242 119.950 0.031 0.000 2.403 13 F HA 0.425 4.952 4.527 0.000 0.000 0.355 13 F C -1.371 174.436 175.800 0.011 0.000 1.119 13 F CA -1.380 56.633 58.000 0.022 0.000 1.007 13 F CB 1.417 40.431 39.000 0.024 0.000 1.194 13 F HN 0.693 nan 8.300 nan 0.000 0.443 14 M N 6.286 125.729 119.600 -0.261 0.000 2.149 14 M HA 0.199 4.679 4.480 0.000 0.000 0.342 14 M C 0.879 176.869 176.300 -0.517 0.000 1.068 14 M CA -0.178 54.899 55.300 -0.372 0.000 0.991 14 M CB 1.623 34.135 32.600 -0.146 0.000 1.596 14 M HN 0.810 nan 8.290 nan 0.000 0.439 15 T N -1.004 113.178 114.554 -0.621 0.000 2.946 15 T HA -0.097 4.253 4.350 0.000 0.000 0.271 15 T C 1.117 175.720 174.700 -0.162 0.000 1.104 15 T CA 1.780 63.624 62.100 -0.425 0.000 1.114 15 T CB -0.827 67.856 68.868 -0.308 0.000 0.867 15 T HN 0.816 nan 8.240 nan 0.000 0.513 16 T N -1.964 112.510 114.554 -0.133 0.000 3.092 16 T HA 0.214 4.564 4.350 0.000 0.000 0.258 16 T C 0.235 174.914 174.700 -0.035 0.000 1.031 16 T CA -0.576 61.487 62.100 -0.063 0.000 0.925 16 T CB -0.117 68.717 68.868 -0.056 0.000 1.036 16 T HN 0.194 nan 8.240 nan 0.000 0.544 17 D N 2.570 122.949 120.400 -0.035 0.000 2.443 17 D HA 0.046 4.686 4.640 0.000 0.000 0.239 17 D C 0.005 176.318 176.300 0.022 0.000 1.136 17 D CA 0.315 54.316 54.000 0.001 0.000 0.879 17 D CB 0.683 41.501 40.800 0.030 0.000 1.195 17 D HN 0.419 nan 8.370 nan 0.000 0.443 18 E N 2.288 122.500 120.200 0.019 0.000 2.884 18 E HA 0.157 4.507 4.350 0.000 0.000 0.221 18 E C -0.866 175.749 176.600 0.025 0.000 1.137 18 E CA -0.538 55.875 56.400 0.022 0.000 1.160 18 E CB 0.779 30.488 29.700 0.014 0.000 1.385 18 E HN 0.295 nan 8.360 nan 0.000 0.442 19 D N 0.762 121.184 120.400 0.036 0.000 2.299 19 D HA 0.278 4.918 4.640 0.000 0.000 0.243 19 D C -0.652 175.667 176.300 0.031 0.000 0.982 19 D CA -0.896 53.123 54.000 0.033 0.000 0.924 19 D CB 1.302 42.127 40.800 0.042 0.000 1.238 19 D HN 0.345 nan 8.370 nan 0.000 0.484 20 C N 1.346 120.660 119.300 0.024 0.000 2.307 20 C HA 0.882 5.342 4.460 0.000 0.000 0.340 20 C C 0.378 175.380 174.990 0.020 0.000 1.275 20 C CA -0.904 58.127 59.018 0.021 0.000 1.811 20 C CB -0.524 27.226 27.740 0.017 0.000 2.372 20 C HN 0.428 nan 8.230 nan 0.000 0.531 21 S N 2.514 118.225 115.700 0.018 0.000 2.664 21 S HA 0.842 5.312 4.470 0.000 0.000 0.304 21 S C -2.805 171.800 174.600 0.008 0.000 1.099 21 S CA -0.890 57.317 58.200 0.012 0.000 1.003 21 S CB 0.030 63.234 63.200 0.007 0.000 1.092 21 S HN 0.778 nan 8.310 nan 0.000 0.525 22 P HA 0.289 nan 4.420 nan 0.000 0.268 22 P C -0.809 176.491 177.300 0.001 0.000 1.204 22 P CA -0.480 62.622 63.100 0.004 0.000 0.768 22 P CB 0.126 31.826 31.700 0.001 0.000 0.842 23 C N 3.813 123.117 119.300 0.006 0.000 2.415 23 C HA 0.257 4.717 4.460 0.000 0.000 0.369 23 C C 1.972 176.961 174.990 -0.001 0.000 1.279 23 C CA -0.429 58.591 59.018 0.005 0.000 1.886 23 C CB -1.424 26.328 27.740 0.019 0.000 2.468 23 C HN 0.807 nan 8.230 nan 0.000 0.553 24 I N 3.987 124.548 120.570 -0.015 0.000 2.676 24 I HA 0.079 4.249 4.170 0.000 0.000 0.259 24 I C 0.383 176.491 176.117 -0.015 0.000 1.194 24 I CA 1.326 62.614 61.300 -0.021 0.000 1.473 24 I CB 0.171 38.149 38.000 -0.036 0.000 1.096 24 I HN 0.637 nan 8.210 nan 0.000 0.443 25 L N 1.574 122.790 121.223 -0.011 0.000 2.488 25 L HA 0.305 4.645 4.340 0.000 0.000 0.250 25 L C -1.819 175.095 176.870 0.074 0.000 1.280 25 L CA -1.216 53.635 54.840 0.020 0.000 0.929 25 L CB 0.729 42.768 42.059 -0.034 0.000 1.200 25 L HN -0.063 nan 8.230 nan 0.000 0.495 26 P HA -0.100 nan 4.420 nan 0.000 0.220 26 P C 0.552 177.898 177.300 0.078 0.000 1.148 26 P CA 1.062 64.199 63.100 0.062 0.000 0.803 26 P CB 0.312 32.035 31.700 0.038 0.000 0.782 27 D N -2.096 118.360 120.400 0.092 0.000 2.360 27 D HA 0.038 4.678 4.640 0.000 0.000 0.210 27 D C 0.317 176.681 176.300 0.105 0.000 1.047 27 D CA -0.147 53.900 54.000 0.078 0.000 0.854 27 D CB -0.245 40.589 40.800 0.057 0.000 0.936 27 D HN 0.161 nan 8.370 nan 0.000 0.514 28 F N 2.307 122.258 119.950 0.001 0.000 2.578 28 F HA 0.053 4.580 4.527 0.000 0.000 0.376 28 F C 0.226 176.027 175.800 0.002 0.000 1.085 28 F CA 0.136 58.137 58.000 0.001 0.000 1.260 28 F CB 0.465 39.465 39.000 0.000 0.000 1.095 28 F HN -0.291 nan 8.300 nan 0.000 0.573 29 Q N 8.134 127.528 119.800 -0.677 0.000 2.381 29 Q HA 0.334 4.674 4.340 0.000 0.000 0.263 29 Q C -2.124 173.420 176.000 -0.760 0.000 1.030 29 Q CA -2.042 53.475 55.803 -0.476 0.000 0.772 29 Q CB 1.197 29.770 28.738 -0.275 0.000 1.232 29 Q HN 0.471 nan 8.270 nan 0.000 0.476 30 P HA 0.000 nan 4.420 nan 0.000 0.272 30 P C -0.234 176.990 177.300 -0.127 0.000 1.240 30 P CA -0.349 62.631 63.100 -0.201 0.000 0.791 30 P CB 0.572 32.340 31.700 0.114 0.000 0.978 31 T N -1.217 113.314 114.554 -0.037 0.000 2.900 31 T HA 0.264 4.614 4.350 0.000 0.000 0.307 31 T C -1.622 173.073 174.700 -0.008 0.000 1.065 31 T CA -1.109 60.977 62.100 -0.023 0.000 1.105 31 T CB -0.884 67.991 68.868 0.012 0.000 0.979 31 T HN 0.378 nan 8.240 nan 0.000 0.544 32 P HA 0.176 nan 4.420 nan 0.000 0.270 32 P C -0.445 176.863 177.300 0.014 0.000 1.223 32 P CA -0.412 62.689 63.100 0.002 0.000 0.785 32 P CB 0.535 32.236 31.700 0.002 0.000 0.923 33 E N 1.451 121.663 120.200 0.020 0.000 2.259 33 E HA 0.289 4.639 4.350 0.000 0.000 0.281 33 E C 0.120 176.743 176.600 0.037 0.000 1.037 33 E CA -0.649 55.765 56.400 0.024 0.000 0.854 33 E CB 0.170 29.886 29.700 0.026 0.000 1.051 33 E HN 0.403 nan 8.360 nan 0.000 0.409 34 I N 0.764 121.355 120.570 0.034 0.000 3.076 34 I HA 0.491 4.661 4.170 0.000 0.000 0.313 34 I C -0.390 175.775 176.117 0.080 0.000 1.053 34 I CA -1.188 60.150 61.300 0.064 0.000 1.048 34 I CB 0.869 38.900 38.000 0.051 0.000 1.264 34 I HN 0.429 nan 8.210 nan 0.000 0.498 35 F N 3.564 123.515 119.950 0.002 0.000 2.467 35 F HA 0.626 5.153 4.527 0.000 0.000 0.362 35 F C -0.669 175.132 175.800 0.003 0.000 1.090 35 F CA -0.364 57.637 58.000 0.002 0.000 1.202 35 F CB 0.333 39.334 39.000 0.001 0.000 1.113 35 F HN 0.231 nan 8.300 nan 0.000 0.541 36 I N 7.420 127.377 120.570 -1.022 0.000 2.569 36 I HA 0.307 4.477 4.170 0.000 0.000 0.290 36 I C -2.339 173.210 176.117 -0.947 0.000 1.088 36 I CA -2.040 58.793 61.300 -0.778 0.000 1.047 36 I CB 2.011 39.813 38.000 -0.330 0.000 1.237 36 I HN 0.456 nan 8.210 nan 0.000 0.421 37 P HA 0.237 nan 4.420 nan 0.000 0.272 37 P C 0.529 177.720 177.300 -0.182 0.000 1.230 37 P CA 0.236 63.141 63.100 -0.326 0.000 0.788 37 P CB 0.619 32.257 31.700 -0.103 0.000 0.949 38 G N 0.161 108.912 108.800 -0.082 0.000 2.246 38 G HA2 -0.283 3.677 3.960 0.000 0.000 0.273 38 G HA3 -0.283 3.677 3.960 0.000 0.000 0.273 38 G C 0.090 174.958 174.900 -0.053 0.000 1.055 38 G CA 0.064 45.133 45.100 -0.051 0.000 0.851 38 G HN 0.701 nan 8.290 nan 0.000 0.500 39 K N -0.143 120.226 120.400 -0.052 0.000 2.401 39 K HA 0.468 4.788 4.320 0.000 0.000 0.278 39 K C 0.305 176.896 176.600 -0.014 0.000 1.018 39 K CA -0.322 55.942 56.287 -0.037 0.000 0.981 39 K CB 0.626 33.110 32.500 -0.026 0.000 0.933 39 K HN 0.096 nan 8.250 nan 0.000 0.477 40 V N 4.830 124.737 119.914 -0.012 0.000 2.495 40 V HA 0.183 4.303 4.120 0.000 0.000 0.298 40 V C -0.010 176.086 176.094 0.004 0.000 1.031 40 V CA -0.648 61.650 62.300 -0.002 0.000 0.871 40 V CB 1.711 33.532 31.823 -0.002 0.000 0.988 40 V HN 0.966 nan 8.190 nan 0.000 0.432 41 N N 2.689 121.395 118.700 0.010 0.000 2.407 41 N HA 0.150 4.890 4.740 0.000 0.000 0.182 41 N C 0.165 175.687 175.510 0.019 0.000 1.079 41 N CA 0.020 53.078 53.050 0.014 0.000 0.882 41 N CB 0.427 38.923 38.487 0.015 0.000 1.106 41 N HN 0.692 nan 8.380 nan 0.000 0.461 42 N N -0.370 118.343 118.700 0.022 0.000 2.249 42 N HA 0.266 5.006 4.740 0.000 0.000 0.296 42 N C -0.320 175.211 175.510 0.035 0.000 1.051 42 N CA -0.419 52.650 53.050 0.030 0.000 0.815 42 N CB 1.437 39.941 38.487 0.029 0.000 1.487 42 N HN -0.179 nan 8.380 nan 0.000 0.475 43 L N 2.595 123.848 121.223 0.050 0.000 2.353 43 L HA 0.011 4.351 4.340 0.000 0.000 0.220 43 L C 1.539 178.451 176.870 0.071 0.000 1.133 43 L CA 0.849 55.727 54.840 0.063 0.000 0.798 43 L CB -0.426 41.689 42.059 0.092 0.000 0.922 43 L HN 0.711 nan 8.230 nan 0.000 0.445 44 L N -0.799 120.465 121.223 0.067 0.000 2.362 44 L HA -0.138 4.202 4.340 0.000 0.000 0.219 44 L C 2.340 179.223 176.870 0.022 0.000 1.134 44 L CA 1.263 56.140 54.840 0.061 0.000 0.807 44 L CB -0.773 41.322 42.059 0.059 0.000 0.927 44 L HN 0.383 nan 8.230 nan 0.000 0.447 45 E N -0.775 119.437 120.200 0.019 0.000 2.150 45 E HA -0.163 4.187 4.350 0.000 0.000 0.193 45 E C 2.248 178.846 176.600 -0.004 0.000 0.985 45 E CA 0.932 57.335 56.400 0.005 0.000 0.814 45 E CB 0.020 29.724 29.700 0.007 0.000 0.752 45 E HN 0.473 nan 8.360 nan 0.000 0.466 46 I N 0.719 121.292 120.570 0.005 0.000 2.406 46 I HA -0.147 4.023 4.170 0.000 0.000 0.249 46 I C 2.478 178.586 176.117 -0.015 0.000 1.122 46 I CA 0.570 61.870 61.300 -0.001 0.000 1.431 46 I CB -0.216 37.793 38.000 0.015 0.000 1.087 46 I HN 0.052 nan 8.210 nan 0.000 0.424 47 A N 0.355 123.168 122.820 -0.011 0.000 1.978 47 A HA -0.235 4.085 4.320 0.000 0.000 0.220 47 A C 2.136 179.640 177.584 -0.133 0.000 1.170 47 A CA 1.453 53.451 52.037 -0.065 0.000 0.636 47 A CB -0.547 18.417 19.000 -0.060 0.000 0.810 47 A HN 0.504 nan 8.150 nan 0.000 0.448 48 Q N -0.532 119.212 119.800 -0.095 0.000 2.482 48 Q HA 0.126 4.466 4.340 0.000 0.000 0.209 48 Q C -0.512 175.443 176.000 -0.074 0.000 0.961 48 Q CA -0.067 55.680 55.803 -0.093 0.000 0.945 48 Q CB 0.156 28.858 28.738 -0.060 0.000 1.012 48 Q HN 0.432 nan 8.270 nan 0.000 0.515 49 V N 1.670 121.545 119.914 -0.065 0.000 2.439 49 V HA 0.103 4.223 4.120 0.000 0.000 0.282 49 V C 0.113 176.168 176.094 -0.065 0.000 1.039 49 V CA -0.541 61.726 62.300 -0.055 0.000 0.913 49 V CB 1.562 33.361 31.823 -0.041 0.000 0.983 49 V HN 0.151 nan 8.190 nan 0.000 0.460 50 E N 2.611 122.773 120.200 -0.064 0.000 2.384 50 E HA 0.346 4.696 4.350 0.000 0.000 0.266 50 E C -0.022 176.538 176.600 -0.067 0.000 1.012 50 E CA 0.030 56.389 56.400 -0.069 0.000 0.901 50 E CB 0.763 30.423 29.700 -0.067 0.000 0.967 50 E HN 0.861 nan 8.360 nan 0.000 0.435 51 S N 2.281 117.940 115.700 -0.068 0.000 2.570 51 S HA 0.541 5.011 4.470 0.000 0.000 0.286 51 S C -0.205 174.349 174.600 -0.077 0.000 1.099 51 S CA -0.983 57.172 58.200 -0.074 0.000 0.913 51 S CB 0.887 64.053 63.200 -0.056 0.000 1.085 51 S HN 0.373 nan 8.310 nan 0.000 0.480 52 I N 1.833 122.331 120.570 -0.120 0.000 2.529 52 I HA 0.212 4.382 4.170 0.000 0.000 0.284 52 I C -0.039 176.089 176.117 0.018 0.000 1.082 52 I CA -0.594 60.641 61.300 -0.108 0.000 1.406 52 I CB 0.351 38.179 38.000 -0.287 0.000 1.405 52 I HN 0.449 nan 8.210 nan 0.000 0.548 53 L N 5.523 126.792 121.223 0.076 0.000 2.371 53 L HA 0.166 4.506 4.340 0.000 0.000 0.272 53 L C 0.919 177.945 176.870 0.259 0.000 1.124 53 L CA -0.074 54.845 54.840 0.131 0.000 0.816 53 L CB 0.687 42.784 42.059 0.064 0.000 1.129 53 L HN 0.666 nan 8.230 nan 0.000 0.448 54 E N 2.141 122.465 120.200 0.207 0.000 2.261 54 E HA 0.109 4.459 4.350 0.000 0.000 0.308 54 E C 0.793 177.417 176.600 0.040 0.000 1.400 54 E CA -0.160 56.262 56.400 0.036 0.000 1.542 54 E CB 0.456 30.139 29.700 -0.028 0.000 1.369 54 E HN 0.755 nan 8.360 nan 0.000 0.493 55 A N 2.905 125.766 122.820 0.068 0.000 1.968 55 A HA -0.113 4.207 4.320 0.000 0.000 0.217 55 A C 1.562 179.247 177.584 0.168 0.000 1.169 55 A CA 0.561 52.658 52.037 0.101 0.000 0.638 55 A CB -0.064 18.866 19.000 -0.118 0.000 0.812 55 A HN 0.387 nan 8.150 nan 0.000 0.446 56 N N 1.978 120.717 118.700 0.066 0.000 3.245 56 N HA -0.013 4.727 4.740 0.000 0.000 0.296 56 N C -0.190 175.340 175.510 0.033 0.000 1.254 56 N CA -0.047 53.049 53.050 0.077 0.000 1.190 56 N CB -0.516 37.988 38.487 0.028 0.000 1.460 56 N HN 0.498 nan 8.380 nan 0.000 0.538 57 N N 0.643 119.379 118.700 0.060 0.000 2.597 57 N HA -0.006 4.734 4.740 0.000 0.000 0.269 57 N C -0.038 175.481 175.510 0.016 0.000 1.204 57 N CA -0.211 52.850 53.050 0.018 0.000 0.947 57 N CB -0.055 38.446 38.487 0.023 0.000 1.258 57 N HN 0.295 nan 8.380 nan 0.000 0.508 58 R N 0.632 121.144 120.500 0.020 0.000 2.490 58 R HA 0.040 4.380 4.340 0.000 0.000 0.280 58 R C -0.359 175.943 176.300 0.003 0.000 1.077 58 R CA -0.493 55.615 56.100 0.013 0.000 1.065 58 R CB 0.664 30.977 30.300 0.022 0.000 1.003 58 R HN 0.135 nan 8.270 nan 0.000 0.470 59 E N 1.955 122.156 120.200 0.001 0.000 2.585 59 E HA 0.010 4.360 4.350 0.000 0.000 0.252 59 E C 0.562 177.161 176.600 -0.002 0.000 0.981 59 E CA 1.804 58.203 56.400 -0.002 0.000 0.943 59 E CB 0.185 29.884 29.700 -0.001 0.000 0.923 59 E HN 0.764 nan 8.360 nan 0.000 0.486 60 G N 2.666 111.462 108.800 -0.006 0.000 2.201 60 G HA2 -0.213 3.747 3.960 0.000 0.000 0.212 60 G HA3 -0.213 3.747 3.960 0.000 0.000 0.212 60 G C -0.158 174.737 174.900 -0.008 0.000 0.994 60 G CA -0.087 45.009 45.100 -0.005 0.000 0.644 60 G HN 0.552 nan 8.290 nan 0.000 0.508 61 V N 2.266 122.172 119.914 -0.013 0.000 2.406 61 V HA 0.535 4.655 4.120 0.000 0.000 0.272 61 V C -0.001 176.072 176.094 -0.036 0.000 1.043 61 V CA -0.661 61.627 62.300 -0.020 0.000 0.915 61 V CB 1.604 33.415 31.823 -0.020 0.000 0.988 61 V HN 0.268 nan 8.190 nan 0.000 0.466 62 E N 3.059 123.239 120.200 -0.033 0.000 2.175 62 E HA 0.414 4.764 4.350 0.000 0.000 0.278 62 E C 0.666 177.235 176.600 -0.052 0.000 0.969 62 E CA -0.198 56.179 56.400 -0.039 0.000 0.796 62 E CB 1.911 31.598 29.700 -0.022 0.000 1.104 62 E HN 0.905 nan 8.360 nan 0.000 0.395 63 G N 1.153 109.909 108.800 -0.074 0.000 2.956 63 G HA2 -0.185 3.775 3.960 0.000 0.000 0.258 63 G HA3 -0.185 3.775 3.960 0.000 0.000 0.258 63 G C 0.901 175.772 174.900 -0.050 0.000 0.437 63 G CA 0.534 45.581 45.100 -0.088 0.000 1.163 63 G HN 0.782 nan 8.290 nan 0.000 0.231 64 V N 0.320 120.200 119.914 -0.055 0.000 0.395 64 V HA -0.319 3.801 4.120 0.000 0.000 0.091 64 V C 2.043 178.183 176.094 0.078 0.000 2.724 64 V CA 3.378 65.758 62.300 0.134 0.000 3.804 64 V CB -1.537 30.356 31.823 0.117 0.000 1.063 64 V HN 1.236 nan 8.190 nan 0.000 1.117 65 E N -0.493 119.701 120.200 -0.009 0.000 2.371 65 E HA -0.041 4.309 4.350 0.000 0.000 0.194 65 E C 1.937 178.508 176.600 -0.048 0.000 1.012 65 E CA 0.502 56.899 56.400 -0.005 0.000 0.860 65 E CB 0.008 29.703 29.700 -0.008 0.000 0.811 65 E HN 0.789 nan 8.360 nan 0.000 0.502 66 R N -0.493 119.910 120.500 -0.162 0.000 2.280 66 R HA -0.083 4.257 4.340 0.000 0.000 0.207 66 R C 0.837 176.989 176.300 -0.246 0.000 1.043 66 R CA 0.628 56.587 56.100 -0.235 0.000 1.006 66 R CB -0.010 30.067 30.300 -0.371 0.000 0.885 66 R HN 0.256 nan 8.270 nan 0.000 0.467 67 Y N -0.147 120.153 120.300 -0.001 0.000 2.466 67 Y HA 0.135 4.685 4.550 0.000 0.000 0.272 67 Y C 0.313 176.200 175.900 -0.023 0.000 1.169 67 Y CA -0.246 57.846 58.100 -0.013 0.000 1.285 67 Y CB 0.784 39.236 38.460 -0.014 0.000 1.078 67 Y HN -0.280 nan 8.280 nan 0.000 0.523 68 V N 1.807 121.775 119.914 0.090 0.000 2.419 68 V HA 0.257 4.377 4.120 0.000 0.000 0.287 68 V C -0.130 175.979 176.094 0.024 0.000 1.017 68 V CA -1.285 61.044 62.300 0.049 0.000 0.844 68 V CB 1.427 33.275 31.823 0.041 0.000 1.011 68 V HN -0.006 nan 8.190 nan 0.000 0.429 69 I N 8.176 128.744 120.570 -0.004 0.000 2.533 69 I HA 0.221 4.391 4.170 0.000 0.000 0.284 69 I C -1.828 174.315 176.117 0.042 0.000 1.109 69 I CA -1.197 60.097 61.300 -0.010 0.000 1.412 69 I CB 1.326 39.243 38.000 -0.138 0.000 1.396 69 I HN 0.394 nan 8.210 nan 0.000 0.543 70 P HA 0.272 nan 4.420 nan 0.000 0.288 70 P C -0.985 176.399 177.300 0.140 0.000 1.267 70 P CA -0.254 62.904 63.100 0.096 0.000 0.815 70 P CB 1.847 33.599 31.700 0.087 0.000 0.989 71 V N 2.251 122.276 119.914 0.184 0.000 2.735 71 V HA 0.629 4.749 4.120 0.000 0.000 0.310 71 V C 0.201 176.468 176.094 0.289 0.000 1.061 71 V CA -0.360 62.106 62.300 0.276 0.000 0.913 71 V CB 1.814 33.834 31.823 0.329 0.000 1.005 71 V HN 0.846 nan 8.190 nan 0.000 0.428 72 S N 1.712 117.612 115.700 0.333 0.000 2.607 72 S HA 0.700 5.170 4.470 0.000 0.000 0.273 72 S C -0.881 173.787 174.600 0.113 0.000 1.148 72 S CA -0.919 57.399 58.200 0.198 0.000 0.833 72 S CB 1.571 64.848 63.200 0.128 0.000 1.130 72 S HN 0.466 nan 8.310 nan 0.000 0.470 73 V N 2.863 122.815 119.914 0.064 0.000 2.540 73 V HA 0.164 4.284 4.120 0.000 0.000 0.297 73 V C 0.260 176.297 176.094 -0.095 0.000 1.024 73 V CA 0.125 62.419 62.300 -0.011 0.000 1.105 73 V CB 0.024 31.856 31.823 0.016 0.000 0.938 73 V HN 0.737 nan 8.190 nan 0.000 0.482 74 Q N 3.650 123.324 119.800 -0.211 0.000 2.212 74 Q HA 0.313 4.653 4.340 0.000 0.000 0.238 74 Q C 0.229 176.147 176.000 -0.137 0.000 0.955 74 Q CA -0.450 55.208 55.803 -0.242 0.000 0.906 74 Q CB 1.527 29.996 28.738 -0.449 0.000 1.215 74 Q HN 0.925 nan 8.270 nan 0.000 0.478 75 D N -1.892 118.445 120.400 -0.105 0.000 2.503 75 D HA 0.323 4.963 4.640 0.000 0.000 0.218 75 D C -0.406 175.859 176.300 -0.059 0.000 1.183 75 D CA -0.209 53.752 54.000 -0.064 0.000 0.827 75 D CB 0.516 41.291 40.800 -0.041 0.000 1.034 75 D HN 0.341 nan 8.370 nan 0.000 0.510 76 A N 0.498 123.270 122.820 -0.080 0.000 2.435 76 A HA 0.660 4.980 4.320 0.000 0.000 0.304 76 A C -0.674 176.874 177.584 -0.059 0.000 1.064 76 A CA -0.756 51.249 52.037 -0.053 0.000 0.727 76 A CB 1.313 20.295 19.000 -0.030 0.000 1.284 76 A HN 0.131 nan 8.150 nan 0.000 0.415 77 L N 0.799 122.008 121.223 -0.024 0.000 2.439 77 L HA 0.345 4.685 4.340 0.000 0.000 0.259 77 L C 0.013 176.908 176.870 0.042 0.000 1.129 77 L CA -0.465 54.372 54.840 -0.005 0.000 0.803 77 L CB 0.413 42.467 42.059 -0.007 0.000 1.161 77 L HN 0.833 nan 8.230 nan 0.000 0.462 78 D N -0.402 120.041 120.400 0.073 0.000 2.860 78 D HA -0.193 4.447 4.640 0.000 0.000 0.229 78 D C 0.230 176.692 176.300 0.269 0.000 1.169 78 D CA 1.112 55.190 54.000 0.129 0.000 0.737 78 D CB -1.166 39.661 40.800 0.046 0.000 1.080 78 D HN 0.654 nan 8.370 nan 0.000 0.424 79 A N -0.205 122.785 122.820 0.282 0.000 2.425 79 A HA 0.309 4.629 4.320 0.000 0.000 0.242 79 A C 0.668 178.564 177.584 0.519 0.000 1.077 79 A CA -0.071 52.175 52.037 0.348 0.000 0.781 79 A CB 0.554 19.654 19.000 0.167 0.000 1.020 79 A HN 0.208 nan 8.150 nan 0.000 0.494 80 Q N 0.475 120.440 119.800 0.276 0.000 2.230 80 Q HA 0.541 4.881 4.340 0.000 0.000 0.248 80 Q C -0.027 175.910 176.000 -0.105 0.000 0.915 80 Q CA -0.359 55.326 55.803 -0.197 0.000 0.900 80 Q CB 0.812 29.179 28.738 -0.618 0.000 1.229 80 Q HN 0.722 nan 8.270 nan 0.000 0.439 81 I N 2.067 122.464 120.570 -0.288 0.000 3.445 81 I HA 0.194 4.364 4.170 0.000 0.000 0.288 81 I C -0.380 175.733 176.117 -0.006 0.000 1.198 81 I CA 0.005 61.225 61.300 -0.133 0.000 1.417 81 I CB 0.666 38.512 38.000 -0.256 0.000 1.205 81 I HN 0.559 nan 8.210 nan 0.000 0.448 82 Y N 0.454 120.576 120.300 -0.297 0.000 2.677 82 Y HA 0.679 5.229 4.550 0.000 0.000 0.334 82 Y C -1.621 174.153 175.900 -0.211 0.000 1.196 82 Y CA -1.245 56.745 58.100 -0.183 0.000 1.059 82 Y CB 1.571 39.976 38.460 -0.092 0.000 1.315 82 Y HN -0.101 nan 8.280 nan 0.000 0.455 83 A N 3.283 125.718 122.820 -0.641 0.000 2.455 83 A HA 0.790 5.110 4.320 0.000 0.000 0.300 83 A C -2.631 174.679 177.584 -0.456 0.000 1.040 83 A CA -0.524 51.293 52.037 -0.367 0.000 0.697 83 A CB 1.677 20.519 19.000 -0.264 0.000 1.265 83 A HN 0.829 nan 8.150 nan 0.000 0.407 84 L N 1.326 122.496 121.223 -0.087 0.000 2.505 84 L HA 0.571 4.911 4.340 0.000 0.000 0.266 84 L C -0.344 176.603 176.870 0.128 0.000 0.954 84 L CA -0.218 54.637 54.840 0.025 0.000 0.852 84 L CB 1.877 44.066 42.059 0.217 0.000 1.282 84 L HN 0.812 nan 8.230 nan 0.000 0.403 85 R N 4.757 125.325 120.500 0.113 0.000 2.267 85 R HA 0.346 4.686 4.340 0.000 0.000 0.319 85 R C -0.663 175.703 176.300 0.111 0.000 1.067 85 R CA -0.616 55.564 56.100 0.133 0.000 0.936 85 R CB 0.698 31.069 30.300 0.118 0.000 1.006 85 R HN 0.765 nan 8.270 nan 0.000 0.452 86 L N 5.684 126.978 121.223 0.118 0.000 2.617 86 L HA 0.096 4.436 4.340 0.000 0.000 0.282 86 L C -0.845 176.101 176.870 0.127 0.000 1.174 86 L CA 1.126 56.049 54.840 0.138 0.000 1.016 86 L CB -0.164 42.025 42.059 0.216 0.000 1.337 86 L HN 0.772 nan 8.230 nan 0.000 0.460 87 E N 3.980 124.230 120.200 0.084 0.000 2.308 87 E HA 0.233 4.583 4.350 0.000 0.000 0.275 87 E C 0.017 176.610 176.600 -0.011 0.000 0.890 87 E CA -0.622 55.824 56.400 0.076 0.000 0.754 87 E CB 2.209 31.965 29.700 0.093 0.000 1.207 87 E HN 0.493 nan 8.360 nan 0.000 0.426 88 L N 1.335 122.504 121.223 -0.091 0.000 2.607 88 L HA 0.261 4.601 4.340 0.000 0.000 0.228 88 L C 0.884 177.743 176.870 -0.018 0.000 1.123 88 L CA 0.052 54.806 54.840 -0.143 0.000 0.890 88 L CB 0.270 42.093 42.059 -0.394 0.000 1.103 88 L HN 0.513 nan 8.230 nan 0.000 0.468 89 G N -0.137 108.689 108.800 0.044 0.000 2.338 89 G HA2 0.432 4.392 3.960 0.000 0.000 0.298 89 G HA3 0.432 4.392 3.960 0.000 0.000 0.298 89 G C 0.541 175.474 174.900 0.055 0.000 1.140 89 G CA 0.070 45.216 45.100 0.076 0.000 0.860 89 G HN 0.190 nan 8.290 nan 0.000 0.470 90 G N 1.153 109.975 108.800 0.038 0.000 3.581 90 G HA2 0.136 4.096 3.960 0.000 0.000 0.253 90 G HA3 0.136 4.096 3.960 0.000 0.000 0.253 90 G C 1.144 176.061 174.900 0.028 0.000 0.941 90 G CA 0.838 45.953 45.100 0.024 0.000 1.005 90 G HN 1.789 nan 8.290 nan 0.000 0.437 91 S N -0.432 115.279 115.700 0.018 0.000 1.577 91 S HA -0.254 4.216 4.470 0.000 0.000 0.240 91 S C 1.899 176.513 174.600 0.023 0.000 0.755 91 S CA 2.563 60.775 58.200 0.019 0.000 1.398 91 S CB -1.657 61.557 63.200 0.023 0.000 1.552 91 S HN 2.415 nan 8.310 nan 0.000 0.510 92 G N 2.762 111.582 108.800 0.032 0.000 2.690 92 G HA2 0.329 4.289 3.960 0.000 0.000 0.239 92 G HA3 0.329 4.289 3.960 0.000 0.000 0.239 92 G C -1.253 173.673 174.900 0.044 0.000 1.233 92 G CA -0.026 45.098 45.100 0.040 0.000 0.847 92 G HN 0.376 nan 8.290 nan 0.000 0.588 93 P HA -0.120 nan 4.420 nan 0.000 0.216 93 P C 2.100 179.440 177.300 0.067 0.000 1.150 93 P CA 0.716 63.861 63.100 0.075 0.000 0.843 93 P CB 0.107 31.882 31.700 0.125 0.000 0.787 94 L N -0.538 120.720 121.223 0.058 0.000 2.131 94 L HA -0.157 4.183 4.340 0.000 0.000 0.210 94 L C 2.404 179.285 176.870 0.019 0.000 1.092 94 L CA 1.815 56.675 54.840 0.033 0.000 0.759 94 L CB -0.859 41.212 42.059 0.019 0.000 0.903 94 L HN 0.095 nan 8.230 nan 0.000 0.435 95 S N -1.708 114.005 115.700 0.021 0.000 2.474 95 S HA -0.117 4.353 4.470 0.000 0.000 0.235 95 S C 1.823 176.431 174.600 0.014 0.000 0.997 95 S CA 0.940 59.147 58.200 0.012 0.000 0.949 95 S CB -0.353 62.853 63.200 0.011 0.000 0.766 95 S HN 0.509 nan 8.310 nan 0.000 0.517 96 S N 1.065 116.782 115.700 0.029 0.000 2.556 96 S HA 0.247 4.717 4.470 0.000 0.000 0.216 96 S C 0.917 175.546 174.600 0.048 0.000 0.970 96 S CA -0.069 58.153 58.200 0.038 0.000 0.912 96 S CB -0.365 62.865 63.200 0.050 0.000 0.790 96 S HN 0.676 nan 8.310 nan 0.000 0.504 97 S N 1.502 117.225 115.700 0.040 0.000 2.640 97 S HA 0.414 4.884 4.470 0.000 0.000 0.262 97 S C 1.029 175.638 174.600 0.014 0.000 1.232 97 S CA -0.733 57.484 58.200 0.028 0.000 0.988 97 S CB 0.067 63.275 63.200 0.013 0.000 1.034 97 S HN 0.079 nan 8.310 nan 0.000 0.569 98 L N 0.045 121.268 121.223 -0.001 0.000 1.994 98 L HA 0.061 4.401 4.340 0.000 0.000 0.208 98 L C 2.377 179.255 176.870 0.013 0.000 1.071 98 L CA 1.497 56.338 54.840 0.002 0.000 0.745 98 L CB -1.561 40.488 42.059 -0.017 0.000 0.892 98 L HN 0.828 nan 8.230 nan 0.000 0.431 99 L N -0.586 120.630 121.223 -0.013 0.000 2.083 99 L HA -0.037 4.303 4.340 0.000 0.000 0.209 99 L C 2.262 179.167 176.870 0.059 0.000 1.083 99 L CA 2.048 56.886 54.840 -0.002 0.000 0.752 99 L CB -1.245 40.743 42.059 -0.119 0.000 0.899 99 L HN 0.274 nan 8.230 nan 0.000 0.433 100 G N -1.785 107.026 108.800 0.019 0.000 2.402 100 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 100 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 100 G C 1.489 176.394 174.900 0.009 0.000 1.162 100 G CA 1.123 46.233 45.100 0.017 0.000 0.777 100 G HN 0.509 nan 8.290 nan 0.000 0.539 101 T N -1.054 113.506 114.554 0.011 0.000 3.055 101 T HA 0.081 4.431 4.350 0.000 0.000 0.265 101 T C 2.174 176.883 174.700 0.014 0.000 1.111 101 T CA 0.821 62.916 62.100 -0.008 0.000 1.118 101 T CB -0.032 68.839 68.868 0.004 0.000 0.909 101 T HN 0.026 nan 8.240 nan 0.000 0.501 102 L N 1.477 122.726 121.223 0.044 0.000 2.131 102 L HA 0.466 4.806 4.340 0.000 0.000 0.206 102 L C 2.723 179.507 176.870 -0.143 0.000 1.087 102 L CA 1.285 56.158 54.840 0.056 0.000 0.767 102 L CB -1.230 40.891 42.059 0.103 0.000 0.917 102 L HN 0.372 nan 8.230 nan 0.000 0.441 103 A N -1.136 121.593 122.820 -0.151 0.000 2.119 103 A HA -0.144 4.176 4.320 0.000 0.000 0.217 103 A C 2.178 179.695 177.584 -0.111 0.000 1.153 103 A CA 1.031 52.942 52.037 -0.210 0.000 0.692 103 A CB -0.446 18.612 19.000 0.098 0.000 0.799 103 A HN 0.436 nan 8.150 nan 0.000 0.458 104 K N -1.121 119.204 120.400 -0.124 0.000 2.283 104 K HA -0.123 4.197 4.320 0.000 0.000 0.202 104 K C 1.133 177.561 176.600 -0.287 0.000 1.048 104 K CA 1.350 57.523 56.287 -0.191 0.000 0.948 104 K CB -0.202 32.152 32.500 -0.243 0.000 0.742 104 K HN 0.731 nan 8.250 nan 0.000 0.458 105 H N -1.944 117.007 119.070 -0.198 0.000 2.553 105 H HA 0.101 4.657 4.556 0.000 0.000 0.265 105 H C -0.376 174.545 175.328 -0.679 0.000 0.964 105 H CA 0.090 55.912 56.048 -0.378 0.000 1.156 105 H CB 0.394 29.915 29.762 -0.402 0.000 1.411 105 H HN -0.001 nan 8.280 nan 0.000 0.558 106 Y N -1.194 119.029 120.300 -0.129 0.000 2.598 106 Y HA 0.182 4.732 4.550 0.000 0.000 0.340 106 Y C 1.456 177.376 175.900 0.034 0.000 1.038 106 Y CA -0.535 57.519 58.100 -0.077 0.000 1.100 106 Y CB 1.666 40.009 38.460 -0.195 0.000 1.281 106 Y HN -0.079 nan 8.280 nan 0.000 0.488 107 T N -2.386 112.318 114.554 0.250 0.000 2.990 107 T HA 0.292 4.642 4.350 0.000 0.000 0.249 107 T C 0.065 174.941 174.700 0.294 0.000 1.039 107 T CA 0.357 62.591 62.100 0.224 0.000 1.036 107 T CB 0.120 69.076 68.868 0.146 0.000 0.994 107 T HN 0.627 nan 8.240 nan 0.000 0.489 108 Q N 0.549 120.548 119.800 0.331 0.000 2.423 108 Q HA 0.590 4.930 4.340 0.000 0.000 0.278 108 Q C -1.526 174.778 176.000 0.507 0.000 1.097 108 Q CA -1.234 54.745 55.803 0.292 0.000 0.809 108 Q CB 2.246 31.001 28.738 0.029 0.000 1.391 108 Q HN 0.614 nan 8.270 nan 0.000 0.428 109 W N -0.118 121.298 121.300 0.194 0.000 3.062 109 W HA 0.827 5.487 4.660 0.000 0.000 0.336 109 W C -1.607 174.700 176.519 -0.353 0.000 1.224 109 W CA -1.096 56.199 57.345 -0.083 0.000 1.159 109 W CB 1.221 30.603 29.460 -0.130 0.000 1.454 109 W HN 0.643 nan 8.180 nan 0.000 0.569 110 S N 0.477 115.532 115.700 -1.075 0.000 2.543 110 S HA 0.733 5.203 4.470 0.000 0.000 0.274 110 S C -0.532 172.977 174.600 -1.817 0.000 1.149 110 S CA 0.527 57.518 58.200 -2.015 0.000 0.866 110 S CB 0.974 62.942 63.200 -2.054 0.000 1.111 110 S HN 2.042 nan 8.310 nan 0.000 0.457 111 G N 1.819 109.529 108.800 -1.815 0.000 2.347 111 G HA2 0.239 4.199 3.960 0.000 0.000 0.477 111 G HA3 0.239 4.199 3.960 0.000 0.000 0.477 111 G C -1.057 173.896 174.900 0.087 0.000 1.349 111 G CA -0.364 44.320 45.100 -0.693 0.000 1.000 111 G HN 1.014 nan 8.290 nan 0.000 0.605 112 S N -1.254 114.563 115.700 0.196 0.000 2.585 112 S HA 0.753 5.223 4.470 0.000 0.000 0.277 112 S C 0.286 175.035 174.600 0.249 0.000 1.241 112 S CA -0.572 57.776 58.200 0.245 0.000 1.041 112 S CB 1.765 65.043 63.200 0.129 0.000 0.987 112 S HN 0.958 nan 8.310 nan 0.000 0.512 113 V N 2.200 122.213 119.914 0.164 0.000 2.919 113 V HA 0.573 4.693 4.120 0.000 0.000 0.316 113 V C -0.168 175.919 176.094 -0.013 0.000 1.077 113 V CA -0.678 61.655 62.300 0.054 0.000 0.977 113 V CB 1.941 33.797 31.823 0.055 0.000 1.039 113 V HN 0.838 nan 8.190 nan 0.000 0.441 114 E N 3.341 123.512 120.200 -0.048 0.000 2.234 114 E HA 0.494 4.845 4.350 0.000 0.000 0.266 114 E C -1.869 174.693 176.600 -0.062 0.000 0.877 114 E CA -0.511 55.858 56.400 -0.053 0.000 0.758 114 E CB 2.007 31.674 29.700 -0.055 0.000 1.170 114 E HN 0.615 nan 8.360 nan 0.000 0.415 115 I N 3.291 123.825 120.570 -0.059 0.000 2.410 115 I HA 0.216 4.386 4.170 0.000 0.000 0.286 115 I C -0.416 175.641 176.117 -0.100 0.000 1.009 115 I CA -0.567 60.694 61.300 -0.064 0.000 1.111 115 I CB 2.108 40.087 38.000 -0.035 0.000 1.262 115 I HN 0.331 nan 8.210 nan 0.000 0.443 116 T N 5.166 119.653 114.554 -0.112 0.000 2.770 116 T HA 0.365 4.715 4.350 0.000 0.000 0.283 116 T C -0.470 174.128 174.700 -0.170 0.000 0.988 116 T CA -0.261 61.744 62.100 -0.159 0.000 0.957 116 T CB 0.746 69.537 68.868 -0.128 0.000 0.930 116 T HN 0.505 nan 8.240 nan 0.000 0.443 117 C N 4.552 123.680 119.300 -0.287 0.000 2.355 117 C HA 0.696 5.156 4.460 0.000 0.000 0.332 117 C C 0.229 175.102 174.990 -0.194 0.000 1.255 117 C CA -1.006 57.875 59.018 -0.229 0.000 1.792 117 C CB 0.410 27.993 27.740 -0.261 0.000 2.300 117 C HN 0.863 nan 8.230 nan 0.000 0.515 118 M N 3.744 123.385 119.600 0.068 0.000 2.253 118 M HA 0.498 4.978 4.480 0.000 0.000 0.314 118 M C -1.261 175.233 176.300 0.323 0.000 1.019 118 M CA -0.382 55.028 55.300 0.184 0.000 0.932 118 M CB 1.081 33.720 32.600 0.065 0.000 1.606 118 M HN 0.746 nan 8.290 nan 0.000 0.430 119 F N 3.703 123.771 119.950 0.198 0.000 2.412 119 F HA 0.345 4.872 4.527 0.000 0.000 0.348 119 F C 1.065 176.789 175.800 -0.128 0.000 1.102 119 F CA 0.285 58.196 58.000 -0.148 0.000 1.196 119 F CB 1.309 39.862 39.000 -0.745 0.000 1.144 119 F HN 0.707 nan 8.300 nan 0.000 0.541 120 T N 1.689 115.754 114.554 -0.814 0.000 3.092 120 T HA 0.371 4.721 4.350 0.000 0.000 0.258 120 T C 0.851 175.102 174.700 -0.747 0.000 1.031 120 T CA 0.098 61.844 62.100 -0.590 0.000 0.925 120 T CB -0.697 67.987 68.868 -0.306 0.000 1.036 120 T HN 0.671 nan 8.240 nan 0.000 0.544 121 G N 1.964 109.846 108.800 -1.530 0.000 2.651 121 G HA2 0.420 4.380 3.960 0.000 0.000 0.260 121 G HA3 0.420 4.380 3.960 0.000 0.000 0.260 121 G C 0.359 175.113 174.900 -0.243 0.000 1.216 121 G CA -0.038 44.592 45.100 -0.784 0.000 0.913 121 G HN 0.574 nan 8.290 nan 0.000 0.535 122 T N -2.345 112.230 114.554 0.035 0.000 2.802 122 T HA 0.066 4.416 4.350 0.000 0.000 0.305 122 T C 1.224 176.077 174.700 0.256 0.000 1.053 122 T CA 0.139 62.354 62.100 0.192 0.000 1.058 122 T CB 0.501 69.601 68.868 0.387 0.000 0.988 122 T HN 0.447 nan 8.240 nan 0.000 0.539 123 F N 1.473 121.510 119.950 0.145 0.000 2.216 123 F HA 0.020 4.547 4.527 0.000 0.000 0.300 123 F C 2.068 177.944 175.800 0.126 0.000 1.085 123 F CA 1.280 59.357 58.000 0.128 0.000 1.326 123 F CB -0.310 38.752 39.000 0.104 0.000 1.027 123 F HN 0.373 nan 8.300 nan 0.000 0.497 124 M N -0.008 119.769 119.600 0.295 0.000 2.558 124 M HA 0.043 4.523 4.480 0.000 0.000 0.255 124 M C 0.991 177.245 176.300 -0.077 0.000 1.113 124 M CA 0.616 55.945 55.300 0.048 0.000 1.097 124 M CB -1.488 31.053 32.600 -0.099 0.000 1.426 124 M HN 0.127 nan 8.290 nan 0.000 0.488 125 T N 1.769 116.358 114.554 0.058 0.000 2.817 125 T HA 0.344 4.694 4.350 0.000 0.000 0.293 125 T C 0.299 175.093 174.700 0.157 0.000 0.964 125 T CA -0.319 61.849 62.100 0.114 0.000 1.085 125 T CB 1.186 70.206 68.868 0.253 0.000 0.921 125 T HN 0.415 nan 8.240 nan 0.000 0.502 126 T N 1.291 115.889 114.554 0.073 0.000 2.905 126 T HA 0.920 5.270 4.350 0.000 0.000 0.283 126 T C 0.256 174.902 174.700 -0.091 0.000 1.031 126 T CA -0.342 61.769 62.100 0.018 0.000 1.002 126 T CB 1.584 70.404 68.868 -0.079 0.000 1.200 126 T HN 1.362 nan 8.240 nan 0.000 0.560 127 G N -0.047 108.481 108.800 -0.453 0.000 2.340 127 G HA2 0.488 4.448 3.960 0.000 0.000 0.298 127 G HA3 0.488 4.448 3.960 0.000 0.000 0.298 127 G C -2.204 171.945 174.900 -1.252 0.000 1.498 127 G CA -1.072 43.500 45.100 -0.881 0.000 0.847 127 G HN 0.757 nan 8.290 nan 0.000 0.594 128 K N -0.025 119.863 120.400 -0.852 0.000 2.541 128 K HA 0.636 4.956 4.320 0.000 0.000 0.250 128 K C -0.219 176.124 176.600 -0.428 0.000 0.950 128 K CA -0.808 55.113 56.287 -0.612 0.000 0.805 128 K CB 2.606 34.933 32.500 -0.289 0.000 1.166 128 K HN 0.938 nan 8.250 nan 0.000 0.430 129 V N 1.138 120.841 119.914 -0.352 0.000 2.919 129 V HA 0.672 4.792 4.120 0.000 0.000 0.316 129 V C -1.098 175.065 176.094 0.116 0.000 1.077 129 V CA -1.042 61.198 62.300 -0.099 0.000 0.977 129 V CB 1.761 33.548 31.823 -0.061 0.000 1.039 129 V HN 0.738 nan 8.190 nan 0.000 0.441 130 L N 3.410 124.743 121.223 0.185 0.000 2.325 130 L HA 0.681 5.021 4.340 0.000 0.000 0.281 130 L C -1.498 175.567 176.870 0.325 0.000 1.004 130 L CA -0.643 54.349 54.840 0.253 0.000 0.823 130 L CB 1.393 43.574 42.059 0.204 0.000 1.236 130 L HN 0.745 nan 8.230 nan 0.000 0.415 131 L N 5.735 127.140 121.223 0.303 0.000 2.296 131 L HA 0.817 5.157 4.340 0.000 0.000 0.286 131 L C -0.055 177.002 176.870 0.313 0.000 1.023 131 L CA -0.026 54.985 54.840 0.285 0.000 0.812 131 L CB 1.615 43.800 42.059 0.209 0.000 1.223 131 L HN 0.648 nan 8.230 nan 0.000 0.421 132 A N 2.542 125.564 122.820 0.336 0.000 2.414 132 A HA 0.695 5.015 4.320 0.000 0.000 0.306 132 A C -1.842 175.944 177.584 0.338 0.000 1.054 132 A CA -0.505 51.729 52.037 0.328 0.000 0.724 132 A CB 1.122 20.284 19.000 0.270 0.000 1.267 132 A HN 0.546 nan 8.150 nan 0.000 0.418 133 Y N 1.649 122.058 120.300 0.183 0.000 2.328 133 Y HA 0.602 5.152 4.550 0.000 0.000 0.337 133 Y C -0.405 175.581 175.900 0.143 0.000 0.966 133 Y CA -0.609 57.584 58.100 0.156 0.000 1.136 133 Y CB 1.648 40.181 38.460 0.123 0.000 1.170 133 Y HN 0.533 nan 8.280 nan 0.000 0.470 134 T N 9.361 123.663 114.554 -0.420 0.000 2.788 134 T HA 0.365 4.715 4.350 0.000 0.000 0.296 134 T C -2.694 171.637 174.700 -0.616 0.000 1.009 134 T CA -1.487 60.395 62.100 -0.363 0.000 0.949 134 T CB 1.144 70.012 68.868 0.000 0.000 0.946 134 T HN 0.449 nan 8.240 nan 0.000 0.453 135 P HA 0.139 nan 4.420 nan 0.000 0.269 135 P C -2.068 175.115 177.300 -0.196 0.000 1.217 135 P CA -1.024 61.835 63.100 -0.401 0.000 0.783 135 P CB -0.194 31.367 31.700 -0.232 0.000 0.898 136 P HA 0.083 nan 4.420 nan 0.000 0.272 136 P C 0.603 177.866 177.300 -0.062 0.000 1.254 136 P CA 0.434 63.475 63.100 -0.098 0.000 0.795 136 P CB 0.381 32.013 31.700 -0.113 0.000 1.022 137 G N -1.683 107.100 108.800 -0.028 0.000 3.134 137 G HA2 0.028 3.988 3.960 0.000 0.000 0.195 137 G HA3 0.028 3.988 3.960 0.000 0.000 0.195 137 G C 0.251 175.159 174.900 0.013 0.000 1.054 137 G CA 0.256 45.342 45.100 -0.023 0.000 0.828 137 G HN 0.921 nan 8.290 nan 0.000 0.462 138 G N -0.587 108.247 108.800 0.057 0.000 3.195 138 G HA2 0.557 4.517 3.960 0.000 0.000 0.217 138 G HA3 0.557 4.517 3.960 0.000 0.000 0.217 138 G C -1.597 173.388 174.900 0.143 0.000 1.166 138 G CA 0.540 45.680 45.100 0.065 0.000 0.812 138 G HN 0.218 nan 8.290 nan 0.000 0.617 139 D N -0.396 120.031 120.400 0.045 0.000 2.487 139 D HA 0.339 4.979 4.640 0.000 0.000 0.262 139 D C 0.297 176.361 176.300 -0.392 0.000 1.130 139 D CA -0.605 53.361 54.000 -0.056 0.000 1.038 139 D CB 1.539 42.312 40.800 -0.044 0.000 1.142 139 D HN 0.285 nan 8.370 nan 0.000 0.575 140 M N 1.297 120.499 119.600 -0.663 0.000 2.251 140 M HA 0.137 4.617 4.480 0.000 0.000 0.343 140 M C -2.138 174.036 176.300 -0.210 0.000 1.245 140 M CA -0.600 54.312 55.300 -0.646 0.000 1.061 140 M CB 0.629 33.026 32.600 -0.337 0.000 1.723 140 M HN 0.004 nan 8.290 nan 0.000 0.449 141 P HA 0.034 nan 4.420 nan 0.000 0.264 141 P C -0.483 176.903 177.300 0.145 0.000 1.193 141 P CA 0.333 63.459 63.100 0.044 0.000 0.763 141 P CB 0.426 32.201 31.700 0.125 0.000 0.810 142 R N 2.096 122.635 120.500 0.066 0.000 2.100 142 R HA 0.058 4.398 4.340 0.000 0.000 0.220 142 R C 0.946 177.350 176.300 0.174 0.000 1.091 142 R CA 0.870 57.035 56.100 0.108 0.000 0.986 142 R CB -0.155 30.165 30.300 0.033 0.000 0.888 142 R HN 0.643 nan 8.270 nan 0.000 0.444 143 N N -0.590 118.081 118.700 -0.047 0.000 2.629 143 N HA 0.133 4.872 4.740 0.000 0.000 0.279 143 N C -0.100 174.840 175.510 -0.950 0.000 1.344 143 N CA -0.753 52.131 53.050 -0.276 0.000 0.789 143 N CB 1.640 40.028 38.487 -0.165 0.000 1.508 143 N HN -0.196 nan 8.380 nan 0.000 0.516 144 R N 0.095 119.928 120.500 -1.111 0.000 2.115 144 R HA -0.090 4.250 4.340 0.000 0.000 0.230 144 R C 0.768 176.655 176.300 -0.688 0.000 1.111 144 R CA 1.592 56.919 56.100 -1.288 0.000 0.976 144 R CB -0.004 29.857 30.300 -0.732 0.000 0.870 144 R HN 0.552 nan 8.270 nan 0.000 0.445 145 E N 0.328 120.272 120.200 -0.425 0.000 2.160 145 E HA -0.215 4.135 4.350 0.000 0.000 0.195 145 E C 1.606 178.048 176.600 -0.263 0.000 0.991 145 E CA 1.475 57.709 56.400 -0.278 0.000 0.810 145 E CB -0.038 29.552 29.700 -0.182 0.000 0.742 145 E HN 0.481 nan 8.360 nan 0.000 0.466 146 E N -0.127 119.902 120.200 -0.285 0.000 2.122 146 E HA -0.026 4.324 4.350 0.000 0.000 0.190 146 E C 1.938 178.407 176.600 -0.218 0.000 0.977 146 E CA 0.711 56.987 56.400 -0.206 0.000 0.820 146 E CB -0.036 29.569 29.700 -0.158 0.000 0.770 146 E HN 0.230 nan 8.360 nan 0.000 0.462 147 A N 1.373 123.993 122.820 -0.334 0.000 1.898 147 A HA -0.181 4.139 4.320 0.000 0.000 0.216 147 A C 2.195 179.615 177.584 -0.274 0.000 1.181 147 A CA 1.840 53.722 52.037 -0.259 0.000 0.620 147 A CB -0.659 18.110 19.000 -0.386 0.000 0.819 147 A HN 0.480 nan 8.150 nan 0.000 0.442 148 M N -0.710 118.642 119.600 -0.413 0.000 2.549 148 M HA 0.113 4.593 4.480 0.000 0.000 0.260 148 M C 1.235 177.329 176.300 -0.343 0.000 1.076 148 M CA 1.470 56.424 55.300 -0.575 0.000 1.090 148 M CB -0.831 31.447 32.600 -0.538 0.000 1.418 148 M HN 0.186 nan 8.290 nan 0.000 0.486 149 L N 0.247 121.362 121.223 -0.180 0.000 2.465 149 L HA 0.179 4.519 4.340 0.000 0.000 0.224 149 L C 1.626 178.490 176.870 -0.010 0.000 1.145 149 L CA 0.173 54.968 54.840 -0.074 0.000 0.834 149 L CB -0.977 41.035 42.059 -0.078 0.000 0.944 149 L HN 0.588 nan 8.230 nan 0.000 0.451 150 G N -0.949 107.853 108.800 0.003 0.000 2.606 150 G HA2 0.239 4.199 3.960 0.000 0.000 0.262 150 G HA3 0.239 4.199 3.960 0.000 0.000 0.262 150 G C -0.500 174.514 174.900 0.189 0.000 1.394 150 G CA -0.300 44.828 45.100 0.047 0.000 1.044 150 G HN -0.092 nan 8.290 nan 0.000 0.553 151 T N 1.338 115.992 114.554 0.166 0.000 2.752 151 T HA 0.416 4.766 4.350 0.000 0.000 0.295 151 T C -0.123 174.751 174.700 0.291 0.000 0.923 151 T CA 0.205 62.432 62.100 0.212 0.000 1.112 151 T CB -0.183 68.837 68.868 0.253 0.000 0.884 151 T HN 0.677 nan 8.240 nan 0.000 0.525 152 H N 0.246 119.374 119.070 0.097 0.000 2.966 152 H HA 0.756 5.312 4.556 0.000 0.000 0.330 152 H C -1.761 173.618 175.328 0.084 0.000 1.292 152 H CA -1.174 54.936 56.048 0.104 0.000 1.127 152 H CB 0.910 30.728 29.762 0.093 0.000 1.863 152 H HN 0.318 nan 8.280 nan 0.000 0.543 153 V N 1.529 121.530 119.914 0.144 0.000 2.760 153 V HA 0.349 4.469 4.120 0.000 0.000 0.309 153 V C -0.126 176.078 176.094 0.183 0.000 1.077 153 V CA -0.715 61.629 62.300 0.073 0.000 0.910 153 V CB 2.034 33.892 31.823 0.059 0.000 1.008 153 V HN 0.623 nan 8.190 nan 0.000 0.424 154 I N 3.681 124.342 120.570 0.152 0.000 2.330 154 I HA 0.348 4.518 4.170 0.000 0.000 0.289 154 I C -0.899 175.349 176.117 0.218 0.000 1.001 154 I CA -0.044 61.364 61.300 0.181 0.000 1.193 154 I CB 1.097 39.177 38.000 0.133 0.000 1.345 154 I HN 0.710 nan 8.210 nan 0.000 0.461 155 W N 7.691 128.997 121.300 0.010 0.000 2.390 155 W HA 0.387 5.047 4.660 0.000 0.000 0.312 155 W C -0.767 175.712 176.519 -0.068 0.000 1.123 155 W CA -0.970 56.381 57.345 0.011 0.000 1.202 155 W CB 0.984 30.484 29.460 0.067 0.000 1.251 155 W HN 0.369 nan 8.180 nan 0.000 0.511 156 D N 5.056 125.621 120.400 0.276 0.000 2.381 156 D HA 0.249 4.889 4.640 0.000 0.000 0.235 156 D C -0.730 175.575 176.300 0.008 0.000 1.068 156 D CA -0.430 53.540 54.000 -0.050 0.000 0.832 156 D CB 0.475 41.287 40.800 0.020 0.000 1.101 156 D HN -0.083 nan 8.370 nan 0.000 0.515 157 F N 2.477 122.156 119.950 -0.452 0.000 2.529 157 F HA 0.525 5.052 4.527 0.000 0.000 0.365 157 F C 1.513 177.217 175.800 -0.160 0.000 1.102 157 F CA -0.185 57.569 58.000 -0.410 0.000 1.271 157 F CB 0.739 39.353 39.000 -0.643 0.000 1.120 157 F HN 0.435 nan 8.300 nan 0.000 0.579 158 G N 1.672 110.557 108.800 0.142 0.000 2.529 158 G HA2 0.308 4.268 3.960 0.000 0.000 0.238 158 G HA3 0.308 4.268 3.960 0.000 0.000 0.238 158 G C -0.149 174.788 174.900 0.061 0.000 1.207 158 G CA -0.802 44.328 45.100 0.051 0.000 0.928 158 G HN 0.339 nan 8.290 nan 0.000 0.495 159 L N 0.869 122.128 121.223 0.061 0.000 2.191 159 L HA 0.122 4.462 4.340 0.000 0.000 0.212 159 L C 1.286 178.228 176.870 0.120 0.000 1.103 159 L CA 1.163 56.060 54.840 0.096 0.000 0.769 159 L CB -0.274 41.846 42.059 0.102 0.000 0.908 159 L HN 0.286 nan 8.230 nan 0.000 0.438 160 Q N -0.356 119.526 119.800 0.135 0.000 2.389 160 Q HA 0.149 4.489 4.340 0.000 0.000 0.244 160 Q C 1.504 177.637 176.000 0.222 0.000 1.056 160 Q CA 0.354 56.245 55.803 0.148 0.000 0.908 160 Q CB 1.027 29.847 28.738 0.136 0.000 1.273 160 Q HN 0.381 nan 8.270 nan 0.000 0.471 161 S N 1.024 116.837 115.700 0.188 0.000 2.400 161 S HA -0.079 4.391 4.470 0.000 0.000 0.232 161 S C 0.837 175.645 174.600 0.346 0.000 1.025 161 S CA 0.645 58.989 58.200 0.239 0.000 0.993 161 S CB 0.181 63.470 63.200 0.148 0.000 0.808 161 S HN 0.406 nan 8.310 nan 0.000 0.478 162 S N 0.689 116.495 115.700 0.177 0.000 2.704 162 S HA 0.816 5.286 4.470 0.000 0.000 0.305 162 S C -0.749 173.684 174.600 -0.279 0.000 1.107 162 S CA -0.788 57.391 58.200 -0.035 0.000 0.993 162 S CB 1.612 64.763 63.200 -0.081 0.000 1.110 162 S HN 0.360 nan 8.310 nan 0.000 0.534 163 I N 0.403 120.555 120.570 -0.695 0.000 2.994 163 I HA 0.563 4.733 4.170 0.000 0.000 0.306 163 I C -1.158 174.684 176.117 -0.459 0.000 1.195 163 I CA 0.059 60.946 61.300 -0.688 0.000 1.001 163 I CB 2.427 39.651 38.000 -1.293 0.000 1.244 163 I HN 0.650 nan 8.210 nan 0.000 0.437 164 T N 6.341 120.731 114.554 -0.273 0.000 2.824 164 T HA 0.587 4.937 4.350 0.000 0.000 0.282 164 T C -1.307 173.320 174.700 -0.122 0.000 0.993 164 T CA -0.265 61.728 62.100 -0.178 0.000 0.967 164 T CB 1.272 70.071 68.868 -0.116 0.000 0.960 164 T HN 0.504 nan 8.240 nan 0.000 0.441 165 L N 4.741 125.912 121.223 -0.088 0.000 2.298 165 L HA 0.688 5.028 4.340 0.000 0.000 0.284 165 L C -0.912 175.944 176.870 -0.023 0.000 1.013 165 L CA -0.498 54.325 54.840 -0.027 0.000 0.824 165 L CB 1.043 43.111 42.059 0.015 0.000 1.221 165 L HN 0.420 nan 8.230 nan 0.000 0.418 166 V N 6.831 126.737 119.914 -0.013 0.000 2.432 166 V HA 0.339 4.459 4.120 0.000 0.000 0.275 166 V C 0.433 176.510 176.094 -0.029 0.000 1.043 166 V CA -0.233 62.056 62.300 -0.019 0.000 0.925 166 V CB 1.359 33.176 31.823 -0.009 0.000 0.985 166 V HN 0.607 nan 8.190 nan 0.000 0.466 167 I N 7.731 128.249 120.570 -0.088 0.000 2.313 167 I HA 0.284 4.454 4.170 0.000 0.000 0.286 167 I C -2.263 173.754 176.117 -0.167 0.000 1.091 167 I CA -1.790 59.342 61.300 -0.281 0.000 1.216 167 I CB 1.127 38.908 38.000 -0.364 0.000 1.434 167 I HN 0.437 nan 8.210 nan 0.000 0.487 168 P HA -0.125 nan 4.420 nan 0.000 0.269 168 P C -0.425 176.932 177.300 0.096 0.000 1.215 168 P CA -0.241 62.886 63.100 0.045 0.000 0.780 168 P CB 0.507 32.248 31.700 0.068 0.000 0.898 169 W N 5.211 126.477 121.300 -0.056 0.000 2.666 169 W HA 0.287 4.947 4.660 0.000 0.000 0.365 169 W C -1.402 175.074 176.519 -0.073 0.000 1.224 169 W CA -0.157 57.132 57.345 -0.092 0.000 1.515 169 W CB -0.168 29.192 29.460 -0.167 0.000 1.562 169 W HN 0.264 nan 8.180 nan 0.000 0.455 170 I N 6.774 127.103 120.570 -0.401 0.000 2.428 170 I HA 0.091 4.261 4.170 0.000 0.000 0.279 170 I C 0.067 175.802 176.117 -0.636 0.000 1.040 170 I CA -0.091 60.986 61.300 -0.372 0.000 1.171 170 I CB 1.084 39.042 38.000 -0.069 0.000 1.312 170 I HN 0.210 nan 8.210 nan 0.000 0.470 171 S N 3.939 119.114 115.700 -0.875 0.000 2.588 171 S HA 0.735 5.205 4.470 0.000 0.000 0.275 171 S C 0.489 174.830 174.600 -0.432 0.000 1.130 171 S CA -0.048 57.674 58.200 -0.796 0.000 0.855 171 S CB 2.066 64.415 63.200 -1.417 0.000 1.116 171 S HN 0.534 nan 8.310 nan 0.000 0.472 172 A N 2.022 124.677 122.820 -0.274 0.000 2.030 172 A HA 0.242 4.562 4.320 0.000 0.000 0.215 172 A C 2.135 179.695 177.584 -0.040 0.000 1.164 172 A CA 1.283 53.237 52.037 -0.139 0.000 0.697 172 A CB -0.951 17.982 19.000 -0.113 0.000 0.827 172 A HN 0.738 nan 8.150 nan 0.000 0.457 173 S N -2.761 112.934 115.700 -0.009 0.000 2.348 173 S HA 0.025 4.495 4.470 0.000 0.000 0.219 173 S C 1.250 176.035 174.600 0.308 0.000 1.033 173 S CA 1.235 59.535 58.200 0.167 0.000 0.974 173 S CB -0.173 63.176 63.200 0.249 0.000 0.868 173 S HN 0.739 nan 8.310 nan 0.000 0.459 174 H N -3.076 116.120 119.070 0.210 0.000 4.583 174 H HA -0.112 4.444 4.556 0.000 0.000 0.098 174 H C -0.939 174.232 175.328 -0.260 0.000 0.622 174 H CA 1.107 57.195 56.048 0.067 0.000 0.977 174 H CB -0.790 29.011 29.762 0.065 0.000 0.410 174 H HN 0.378 nan 8.280 nan 0.000 0.793 175 F N 1.042 121.129 119.950 0.227 0.000 2.601 175 F HA 0.602 5.129 4.527 0.000 0.000 0.309 175 F C 0.235 176.000 175.800 -0.059 0.000 1.089 175 F CA -0.509 57.466 58.000 -0.041 0.000 0.940 175 F CB 1.891 40.838 39.000 -0.088 0.000 1.273 175 F HN -0.155 nan 8.300 nan 0.000 0.450 176 R N 0.043 120.446 120.500 -0.162 0.000 2.892 176 R HA 0.729 5.069 4.340 0.000 0.000 0.265 176 R C -0.312 175.624 176.300 -0.606 0.000 1.025 176 R CA -1.186 54.632 56.100 -0.470 0.000 0.982 176 R CB 1.986 32.048 30.300 -0.397 0.000 1.185 176 R HN 0.838 nan 8.270 nan 0.000 0.484 177 G N -0.199 107.906 108.800 -1.159 0.000 2.420 177 G HA2 0.271 4.231 3.960 0.000 0.000 0.284 177 G HA3 0.271 4.231 3.960 0.000 0.000 0.284 177 G C 0.819 175.890 174.900 0.284 0.000 1.177 177 G CA -0.552 44.316 45.100 -0.387 0.000 0.841 177 G HN 0.456 nan 8.290 nan 0.000 0.527 178 V N 0.727 120.918 119.914 0.461 0.000 2.719 178 V HA 0.093 4.213 4.120 0.000 0.000 0.252 178 V C 1.438 177.727 176.094 0.325 0.000 1.065 178 V CA 1.683 64.241 62.300 0.430 0.000 1.086 178 V CB -0.272 31.751 31.823 0.333 0.000 0.700 178 V HN 0.585 nan 8.190 nan 0.000 0.467 179 S N 1.203 117.118 115.700 0.359 0.000 2.614 179 S HA 0.291 4.761 4.470 0.000 0.000 0.265 179 S C 0.527 175.364 174.600 0.395 0.000 1.303 179 S CA 0.180 58.559 58.200 0.299 0.000 1.000 179 S CB 0.645 63.955 63.200 0.184 0.000 0.935 179 S HN 0.772 nan 8.310 nan 0.000 0.551 180 N N 1.022 119.886 118.700 0.272 0.000 2.235 180 N HA 0.164 4.904 4.740 0.000 0.000 0.231 180 N C -1.222 174.417 175.510 0.215 0.000 1.177 180 N CA -0.367 52.850 53.050 0.278 0.000 0.874 180 N CB 0.184 38.787 38.487 0.194 0.000 1.097 180 N HN 0.581 nan 8.380 nan 0.000 0.518 181 D N 1.179 121.669 120.400 0.151 0.000 3.061 181 D HA -0.169 4.471 4.640 0.000 0.000 0.226 181 D C 0.724 177.067 176.300 0.073 0.000 1.168 181 D CA 0.683 54.701 54.000 0.031 0.000 0.822 181 D CB 0.365 41.065 40.800 -0.166 0.000 1.152 181 D HN 0.225 nan 8.370 nan 0.000 0.555 182 D N 2.470 122.905 120.400 0.059 0.000 2.144 182 D HA -0.162 4.478 4.640 0.000 0.000 0.200 182 D C 1.910 178.239 176.300 0.048 0.000 0.978 182 D CA 1.052 55.091 54.000 0.066 0.000 0.833 182 D CB 0.179 41.009 40.800 0.050 0.000 0.961 182 D HN 0.298 nan 8.370 nan 0.000 0.470 183 V N -0.251 119.673 119.914 0.017 0.000 2.427 183 V HA -0.115 4.005 4.120 0.000 0.000 0.248 183 V C 1.583 177.685 176.094 0.012 0.000 1.051 183 V CA 1.266 63.570 62.300 0.007 0.000 1.048 183 V CB -0.163 31.653 31.823 -0.012 0.000 0.666 183 V HN 0.206 nan 8.190 nan 0.000 0.456 184 L N 0.743 121.964 121.223 -0.004 0.000 2.592 184 L HA 0.368 4.708 4.340 0.000 0.000 0.227 184 L C 0.992 177.973 176.870 0.185 0.000 1.127 184 L CA 0.860 55.721 54.840 0.034 0.000 0.884 184 L CB -1.640 40.345 42.059 -0.123 0.000 1.065 184 L HN 0.595 nan 8.230 nan 0.000 0.457 185 N N -2.399 116.405 118.700 0.173 0.000 2.754 185 N HA -0.287 4.453 4.740 0.000 0.000 0.248 185 N C 0.220 175.934 175.510 0.341 0.000 1.093 185 N CA 0.282 53.454 53.050 0.203 0.000 0.699 185 N CB -1.325 37.236 38.487 0.123 0.000 1.016 185 N HN 0.146 nan 8.380 nan 0.000 0.552 186 Y N 0.772 121.168 120.300 0.161 0.000 2.680 186 Y HA -0.085 4.465 4.550 0.000 0.000 0.303 186 Y C 2.088 178.169 175.900 0.302 0.000 1.166 186 Y CA 0.916 59.189 58.100 0.289 0.000 1.344 186 Y CB -0.096 38.575 38.460 0.351 0.000 1.002 186 Y HN 0.433 nan 8.280 nan 0.000 0.537 187 Q N -1.213 118.780 119.800 0.321 0.000 2.515 187 Q HA -0.206 4.134 4.340 0.000 0.000 0.212 187 Q C 1.600 177.696 176.000 0.161 0.000 0.970 187 Q CA 0.629 56.566 55.803 0.224 0.000 0.941 187 Q CB -1.125 27.709 28.738 0.160 0.000 0.998 187 Q HN 0.698 nan 8.270 nan 0.000 0.518 188 Y N 0.886 121.182 120.300 -0.007 0.000 2.242 188 Y HA -0.193 4.357 4.550 0.000 0.000 0.291 188 Y C 0.765 176.563 175.900 -0.170 0.000 1.137 188 Y CA 1.121 59.123 58.100 -0.163 0.000 1.181 188 Y CB -0.098 38.147 38.460 -0.359 0.000 0.989 188 Y HN -0.034 nan 8.280 nan 0.000 0.527 189 Y N 1.380 121.717 120.300 0.062 0.000 2.471 189 Y HA 0.368 4.918 4.550 0.000 0.000 0.321 189 Y C 1.165 177.073 175.900 0.013 0.000 1.195 189 Y CA -0.424 57.670 58.100 -0.009 0.000 1.272 189 Y CB -1.243 37.266 38.460 0.081 0.000 1.097 189 Y HN 0.180 nan 8.280 nan 0.000 0.507 190 A N 0.563 123.437 122.820 0.090 0.000 2.540 190 A HA 0.384 4.704 4.320 0.000 0.000 0.239 190 A C 1.273 178.877 177.584 0.034 0.000 1.061 190 A CA 0.633 52.712 52.037 0.069 0.000 0.758 190 A CB 0.196 19.198 19.000 0.004 0.000 0.991 190 A HN 0.513 nan 8.150 nan 0.000 0.502 191 A N 2.007 124.880 122.820 0.088 0.000 2.431 191 A HA 0.582 4.902 4.320 0.000 0.000 0.239 191 A C 1.252 178.899 177.584 0.104 0.000 1.230 191 A CA 1.059 53.169 52.037 0.121 0.000 0.928 191 A CB -0.701 18.488 19.000 0.315 0.000 1.006 191 A HN 2.835 nan 8.150 nan 0.000 0.520 192 G N -0.519 108.213 108.800 -0.112 0.000 2.500 192 G HA2 0.025 3.985 3.960 0.000 0.000 0.209 192 G HA3 0.025 3.985 3.960 0.000 0.000 0.209 192 G C -0.771 173.875 174.900 -0.424 0.000 1.283 192 G CA -0.378 44.537 45.100 -0.309 0.000 0.960 192 G HN 0.826 nan 8.290 nan 0.000 0.528 193 H N -1.671 117.463 119.070 0.108 0.000 2.851 193 H HA 0.662 5.218 4.556 0.000 0.000 0.372 193 H C -0.754 174.710 175.328 0.226 0.000 1.158 193 H CA -0.083 56.056 56.048 0.152 0.000 1.159 193 H CB 1.971 31.785 29.762 0.086 0.000 1.757 193 H HN 1.146 nan 8.280 nan 0.000 0.546 194 V N 1.544 121.676 119.914 0.364 0.000 2.448 194 V HA 0.610 4.730 4.120 0.000 0.000 0.295 194 V C -0.426 175.824 176.094 0.260 0.000 1.025 194 V CA -0.175 62.328 62.300 0.337 0.000 0.859 194 V CB 1.417 33.426 31.823 0.309 0.000 0.988 194 V HN 1.003 nan 8.190 nan 0.000 0.431 195 T N 4.908 119.620 114.554 0.263 0.000 2.907 195 T HA 0.782 5.132 4.350 0.000 0.000 0.292 195 T C -0.609 174.158 174.700 0.112 0.000 1.043 195 T CA -0.670 61.520 62.100 0.150 0.000 1.003 195 T CB 1.844 70.878 68.868 0.278 0.000 1.084 195 T HN 0.674 nan 8.240 nan 0.000 0.483 196 I N 1.177 121.635 120.570 -0.187 0.000 2.545 196 I HA 0.642 4.812 4.170 0.000 0.000 0.292 196 I C -1.345 174.472 176.117 -0.501 0.000 1.040 196 I CA -0.811 60.422 61.300 -0.112 0.000 1.068 196 I CB 1.900 39.915 38.000 0.025 0.000 1.251 196 I HN 0.654 nan 8.210 nan 0.000 0.424 197 W N 3.483 124.786 121.300 0.006 0.000 3.031 197 W HA 0.495 5.155 4.660 0.000 0.000 0.337 197 W C -1.076 175.380 176.519 -0.105 0.000 1.187 197 W CA -0.616 56.718 57.345 -0.018 0.000 1.166 197 W CB 0.592 30.069 29.460 0.028 0.000 1.437 197 W HN 0.173 nan 8.180 nan 0.000 0.551 198 Y N 1.768 122.206 120.300 0.230 0.000 2.402 198 Y HA 0.096 4.646 4.550 0.000 0.000 0.333 198 Y C 1.527 177.475 175.900 0.080 0.000 1.076 198 Y CA 0.179 58.330 58.100 0.085 0.000 1.299 198 Y CB 1.158 39.645 38.460 0.046 0.000 1.197 198 Y HN 0.469 nan 8.280 nan 0.000 0.517 199 Q N 1.367 121.234 119.800 0.112 0.000 2.226 199 Q HA 0.019 4.359 4.340 0.000 0.000 0.199 199 Q C 0.787 176.803 176.000 0.027 0.000 0.945 199 Q CA 1.679 57.515 55.803 0.055 0.000 0.861 199 Q CB 0.352 29.095 28.738 0.007 0.000 0.953 199 Q HN 0.836 nan 8.270 nan 0.000 0.490 200 T N -0.466 114.086 114.554 -0.003 0.000 3.066 200 T HA 0.333 4.683 4.350 0.000 0.000 0.176 200 T C -0.472 174.229 174.700 0.002 0.000 0.826 200 T CA -0.052 62.030 62.100 -0.029 0.000 1.280 200 T CB 0.177 68.989 68.868 -0.093 0.000 2.214 200 T HN 0.358 nan 8.240 nan 0.000 0.399 201 N N -0.490 118.194 118.700 -0.027 0.000 3.521 201 N HA 0.205 4.945 4.740 0.000 0.000 0.228 201 N C -1.809 173.686 175.510 -0.026 0.000 1.328 201 N CA -0.446 52.593 53.050 -0.019 0.000 0.907 201 N CB 1.372 39.804 38.487 -0.091 0.000 1.487 201 N HN 0.275 nan 8.380 nan 0.000 0.503 202 M N 3.624 123.249 119.600 0.041 0.000 2.105 202 M HA 0.300 4.780 4.480 0.000 0.000 0.350 202 M C -1.056 175.261 176.300 0.029 0.000 1.308 202 M CA -0.470 54.873 55.300 0.072 0.000 1.108 202 M CB 0.550 33.288 32.600 0.230 0.000 1.622 202 M HN 0.361 nan 8.290 nan 0.000 0.468 203 V N 7.914 127.828 119.914 0.000 0.000 2.555 203 V HA 0.751 4.871 4.120 0.000 0.000 0.302 203 V C -0.747 175.339 176.094 -0.012 0.000 1.038 203 V CA -0.590 61.701 62.300 -0.015 0.000 0.887 203 V CB 1.677 33.473 31.823 -0.045 0.000 0.991 203 V HN 0.918 nan 8.190 nan 0.000 0.434 204 I N 3.530 124.089 120.570 -0.018 0.000 2.957 204 I HA 0.843 5.013 4.170 0.000 0.000 0.310 204 I C -2.624 173.400 176.117 -0.156 0.000 1.063 204 I CA -2.561 58.695 61.300 -0.073 0.000 1.033 204 I CB 1.773 39.804 38.000 0.052 0.000 1.230 204 I HN 0.396 nan 8.210 nan 0.000 0.447 205 P HA 0.400 nan 4.420 nan 0.000 0.276 205 P C -2.655 174.613 177.300 -0.053 0.000 1.261 205 P CA -1.292 61.609 63.100 -0.332 0.000 0.800 205 P CB -0.271 30.982 31.700 -0.744 0.000 1.066 206 P HA 0.118 nan 4.420 nan 0.000 0.267 206 P C 0.832 178.277 177.300 0.241 0.000 1.209 206 P CA 1.052 64.225 63.100 0.121 0.000 0.763 206 P CB 0.013 31.762 31.700 0.082 0.000 0.816 207 G N 1.726 110.644 108.800 0.197 0.000 2.225 207 G HA2 -0.277 3.683 3.960 0.000 0.000 0.254 207 G HA3 -0.277 3.683 3.960 0.000 0.000 0.254 207 G C 0.166 175.177 174.900 0.185 0.000 0.988 207 G CA -0.508 44.691 45.100 0.166 0.000 0.625 207 G HN 0.372 nan 8.290 nan 0.000 0.527 208 F N 1.938 121.907 119.950 0.031 0.000 2.485 208 F HA 0.488 5.015 4.527 0.000 0.000 0.327 208 F C -1.345 174.475 175.800 0.034 0.000 1.203 208 F CA -1.685 56.337 58.000 0.037 0.000 1.295 208 F CB 0.053 39.084 39.000 0.050 0.000 1.191 208 F HN -0.143 nan 8.300 nan 0.000 0.588 209 P HA 0.027 nan 4.420 nan 0.000 0.266 209 P C 0.205 177.588 177.300 0.139 0.000 1.215 209 P CA 0.063 63.222 63.100 0.099 0.000 0.763 209 P CB 0.299 32.033 31.700 0.057 0.000 0.806 210 N N 1.106 119.870 118.700 0.106 0.000 2.461 210 N HA -0.024 4.716 4.740 0.000 0.000 0.188 210 N C -0.448 175.127 175.510 0.107 0.000 1.134 210 N CA 0.397 53.509 53.050 0.104 0.000 0.878 210 N CB 0.031 38.562 38.487 0.075 0.000 0.972 210 N HN 0.194 nan 8.380 nan 0.000 0.456 211 T N 0.231 114.845 114.554 0.099 0.000 2.881 211 T HA 0.734 5.084 4.350 0.000 0.000 0.290 211 T C -0.540 174.209 174.700 0.082 0.000 1.000 211 T CA -0.573 61.587 62.100 0.101 0.000 0.978 211 T CB 2.008 70.921 68.868 0.074 0.000 0.997 211 T HN 0.377 nan 8.240 nan 0.000 0.443 212 A N 2.244 125.124 122.820 0.100 0.000 2.686 212 A HA 1.086 5.406 4.320 0.000 0.000 0.263 212 A C -0.062 177.531 177.584 0.015 0.000 1.264 212 A CA -0.481 51.555 52.037 -0.002 0.000 0.799 212 A CB 1.207 20.150 19.000 -0.094 0.000 1.363 212 A HN 1.094 nan 8.150 nan 0.000 0.507 213 G N -1.349 107.396 108.800 -0.092 0.000 2.708 213 G HA2 0.593 4.553 3.960 0.000 0.000 0.289 213 G HA3 0.593 4.553 3.960 0.000 0.000 0.289 213 G C -1.738 173.183 174.900 0.035 0.000 1.416 213 G CA -0.473 44.628 45.100 0.002 0.000 0.829 213 G HN 0.628 nan 8.290 nan 0.000 0.480 214 I N 0.490 121.117 120.570 0.094 0.000 2.466 214 I HA 0.401 4.571 4.170 0.000 0.000 0.289 214 I C -0.687 175.473 176.117 0.071 0.000 1.026 214 I CA -0.665 60.730 61.300 0.158 0.000 1.078 214 I CB 2.260 40.386 38.000 0.210 0.000 1.249 214 I HN 0.190 nan 8.210 nan 0.000 0.429 215 I N 6.661 127.272 120.570 0.069 0.000 2.328 215 I HA 0.356 4.526 4.170 0.000 0.000 0.287 215 I C -0.213 175.906 176.117 0.004 0.000 1.012 215 I CA -0.336 60.979 61.300 0.025 0.000 1.195 215 I CB 1.171 39.177 38.000 0.009 0.000 1.350 215 I HN 0.410 nan 8.210 nan 0.000 0.464 216 M N 7.229 126.815 119.600 -0.023 0.000 2.144 216 M HA 0.474 4.954 4.480 0.000 0.000 0.356 216 M C -0.554 175.722 176.300 -0.040 0.000 1.217 216 M CA 0.098 55.369 55.300 -0.048 0.000 1.087 216 M CB 1.324 33.872 32.600 -0.086 0.000 1.609 216 M HN 0.483 nan 8.290 nan 0.000 0.467 217 M N 3.809 123.376 119.600 -0.055 0.000 2.602 217 M HA 0.654 5.134 4.480 0.000 0.000 0.312 217 M C -1.057 175.207 176.300 -0.060 0.000 1.181 217 M CA -0.600 54.665 55.300 -0.057 0.000 0.910 217 M CB 2.989 35.549 32.600 -0.067 0.000 1.723 217 M HN 0.663 nan 8.290 nan 0.000 0.459 218 I N 1.323 121.857 120.570 -0.059 0.000 2.686 218 I HA 0.918 5.088 4.170 0.000 0.000 0.295 218 I C -1.676 174.387 176.117 -0.090 0.000 1.114 218 I CA -0.328 60.931 61.300 -0.068 0.000 1.038 218 I CB 1.642 39.609 38.000 -0.054 0.000 1.238 218 I HN 0.854 nan 8.210 nan 0.000 0.420 219 A N 4.970 127.723 122.820 -0.111 0.000 2.587 219 A HA 0.908 5.228 4.320 0.000 0.000 0.293 219 A C -1.232 176.227 177.584 -0.208 0.000 1.087 219 A CA -0.374 51.575 52.037 -0.146 0.000 0.692 219 A CB 1.470 20.403 19.000 -0.112 0.000 1.291 219 A HN 0.945 nan 8.150 nan 0.000 0.407 220 A N 0.334 122.964 122.820 -0.317 0.000 2.302 220 A HA 0.636 4.956 4.320 0.000 0.000 0.285 220 A C 0.140 177.605 177.584 -0.198 0.000 1.105 220 A CA -0.309 51.449 52.037 -0.466 0.000 0.816 220 A CB 0.357 18.768 19.000 -0.982 0.000 1.067 220 A HN 0.802 nan 8.150 nan 0.000 0.489 221 Q N 0.423 120.183 119.800 -0.067 0.000 2.180 221 Q HA 0.237 4.577 4.340 0.000 0.000 0.241 221 Q C -1.725 174.290 176.000 0.025 0.000 0.970 221 Q CA -1.796 54.003 55.803 -0.007 0.000 0.919 221 Q CB 0.659 29.410 28.738 0.021 0.000 1.222 221 Q HN 0.442 nan 8.270 nan 0.000 0.482 222 P HA -0.172 nan 4.420 nan 0.000 0.220 222 P C 0.450 177.749 177.300 -0.003 0.000 1.144 222 P CA 1.301 64.402 63.100 0.002 0.000 0.800 222 P CB 0.123 31.818 31.700 -0.008 0.000 0.772 223 N N -1.522 117.170 118.700 -0.013 0.000 2.322 223 N HA -0.037 4.703 4.740 0.000 0.000 0.194 223 N C -0.275 175.143 175.510 -0.154 0.000 1.126 223 N CA -0.244 52.754 53.050 -0.085 0.000 0.845 223 N CB -0.778 37.643 38.487 -0.110 0.000 0.976 223 N HN 0.070 nan 8.380 nan 0.000 0.475 224 F N 2.396 122.218 119.950 -0.213 0.000 2.410 224 F HA 0.465 4.992 4.527 0.000 0.000 0.348 224 F C 0.385 176.028 175.800 -0.262 0.000 1.106 224 F CA -0.506 57.332 58.000 -0.270 0.000 1.163 224 F CB 1.022 39.894 39.000 -0.214 0.000 1.129 224 F HN 0.120 nan 8.300 nan 0.000 0.516 225 S N 4.923 120.342 115.700 -0.467 0.000 2.579 225 S HA 0.736 5.206 4.470 0.000 0.000 0.272 225 S C -1.469 172.935 174.600 -0.326 0.000 1.141 225 S CA -0.727 57.344 58.200 -0.216 0.000 0.843 225 S CB 1.414 64.562 63.200 -0.086 0.000 1.122 225 S HN 0.387 nan 8.310 nan 0.000 0.468 226 F N 0.682 120.597 119.950 -0.058 0.000 2.556 226 F HA 0.772 5.299 4.527 0.000 0.000 0.327 226 F C 0.664 176.376 175.800 -0.147 0.000 1.059 226 F CA -0.728 57.200 58.000 -0.121 0.000 0.953 226 F CB 2.304 41.002 39.000 -0.504 0.000 1.227 226 F HN 0.672 nan 8.300 nan 0.000 0.478 227 R N 1.282 121.915 120.500 0.221 0.000 2.725 227 R HA 0.716 5.056 4.340 0.000 0.000 0.277 227 R C -1.412 175.053 176.300 0.276 0.000 0.987 227 R CA -0.935 55.227 56.100 0.103 0.000 0.901 227 R CB 2.017 32.174 30.300 -0.238 0.000 1.207 227 R HN 0.663 nan 8.270 nan 0.000 0.463 228 I N 1.848 122.550 120.570 0.219 0.000 8.319 228 I HA -0.308 3.862 4.170 0.000 0.000 0.126 228 I C -0.175 176.018 176.117 0.127 0.000 1.836 228 I CA 0.564 61.958 61.300 0.156 0.000 2.073 228 I CB -0.576 37.472 38.000 0.080 0.000 3.775 228 I HN 0.693 nan 8.210 nan 0.000 0.180 229 Q N 7.107 126.894 119.800 -0.021 0.000 2.332 229 Q HA 0.417 4.757 4.340 0.000 0.000 0.263 229 Q C -0.036 175.846 176.000 -0.197 0.000 0.979 229 Q CA -0.133 55.457 55.803 -0.354 0.000 0.885 229 Q CB 1.091 29.639 28.738 -0.317 0.000 1.218 229 Q HN 0.585 nan 8.270 nan 0.000 0.405 230 K N 1.834 122.102 120.400 -0.219 0.000 2.439 230 K HA 0.457 4.777 4.320 0.000 0.000 0.260 230 K C -1.298 175.247 176.600 -0.092 0.000 1.032 230 K CA -1.030 55.189 56.287 -0.113 0.000 0.882 230 K CB 1.228 33.683 32.500 -0.075 0.000 1.420 230 K HN 0.322 nan 8.250 nan 0.000 0.455 231 D N 0.911 121.269 120.400 -0.070 0.000 2.283 231 D HA 0.219 4.859 4.640 0.000 0.000 0.248 231 D C -0.435 175.781 176.300 -0.140 0.000 1.072 231 D CA -0.272 53.688 54.000 -0.066 0.000 0.929 231 D CB 1.055 41.827 40.800 -0.046 0.000 1.182 231 D HN 0.299 nan 8.370 nan 0.000 0.433 232 R N 0.947 121.321 120.500 -0.209 0.000 2.389 232 R HA 0.050 4.390 4.340 0.000 0.000 0.295 232 R C 1.380 177.602 176.300 -0.131 0.000 1.075 232 R CA -0.060 55.887 56.100 -0.254 0.000 1.005 232 R CB 0.694 30.806 30.300 -0.312 0.000 0.987 232 R HN 0.556 nan 8.270 nan 0.000 0.452 233 E N 1.715 121.852 120.200 -0.106 0.000 2.371 233 E HA -0.134 4.216 4.350 0.000 0.000 0.194 233 E C 0.209 176.778 176.600 -0.053 0.000 1.012 233 E CA 0.810 57.171 56.400 -0.065 0.000 0.860 233 E CB 0.191 29.861 29.700 -0.049 0.000 0.811 233 E HN 0.614 nan 8.360 nan 0.000 0.502 234 D N 0.410 120.773 120.400 -0.062 0.000 2.339 234 D HA -0.014 4.626 4.640 0.000 0.000 0.217 234 D C 0.306 176.584 176.300 -0.038 0.000 1.050 234 D CA -0.135 53.839 54.000 -0.044 0.000 0.856 234 D CB 0.081 40.857 40.800 -0.041 0.000 0.922 234 D HN 0.124 nan 8.370 nan 0.000 0.518 235 M N 2.142 121.715 119.600 -0.045 0.000 2.208 235 M HA 0.261 4.741 4.480 0.000 0.000 0.352 235 M C -0.688 175.598 176.300 -0.022 0.000 1.137 235 M CA -0.155 55.127 55.300 -0.029 0.000 1.091 235 M CB 0.914 33.496 32.600 -0.029 0.000 1.309 235 M HN 0.011 nan 8.290 nan 0.000 0.408 236 T N 0.952 115.496 114.554 -0.017 0.000 2.938 236 T HA 0.793 5.143 4.350 0.000 0.000 0.285 236 T C -0.757 173.938 174.700 -0.008 0.000 1.028 236 T CA -0.873 61.219 62.100 -0.013 0.000 1.005 236 T CB 1.886 70.746 68.868 -0.013 0.000 1.157 236 T HN 0.597 nan 8.240 nan 0.000 0.550 237 Q N -0.741 119.055 119.800 -0.007 0.000 2.295 237 Q HA 0.430 4.770 4.340 0.000 0.000 0.268 237 Q C -0.145 175.853 176.000 -0.004 0.000 1.010 237 Q CA -0.504 55.296 55.803 -0.004 0.000 0.856 237 Q CB 2.188 30.924 28.738 -0.003 0.000 1.349 237 Q HN 0.899 nan 8.270 nan 0.000 0.412 238 T N 0.709 115.261 114.554 -0.003 0.000 2.990 238 T HA 0.651 5.001 4.350 0.000 0.000 0.250 238 T C -0.194 174.505 174.700 -0.002 0.000 1.041 238 T CA 0.811 62.909 62.100 -0.003 0.000 1.010 238 T CB 0.367 69.233 68.868 -0.003 0.000 1.003 238 T HN 0.596 nan 8.240 nan 0.000 0.499 239 A N 0.209 123.028 122.820 -0.002 0.000 2.599 239 A HA 0.655 4.975 4.320 0.000 0.000 0.290 239 A C -1.075 176.509 177.584 -0.001 0.000 1.101 239 A CA -0.846 51.190 52.037 -0.001 0.000 0.674 239 A CB 0.535 19.534 19.000 -0.002 0.000 1.277 239 A HN 0.341 nan 8.150 nan 0.000 0.419 240 I N 1.018 121.587 120.570 -0.001 0.000 2.752 240 I HA 0.014 4.184 4.170 0.000 0.000 0.287 240 I C -0.347 175.769 176.117 -0.001 0.000 1.188 240 I CA -0.181 61.119 61.300 -0.001 0.000 1.427 240 I CB 0.466 38.465 38.000 -0.001 0.000 1.365 240 I HN 0.448 nan 8.210 nan 0.000 0.585 241 L N 7.128 128.351 121.223 -0.001 0.000 2.397 241 L HA 0.243 4.583 4.340 0.000 0.000 0.271 241 L C 0.186 177.055 176.870 -0.001 0.000 1.148 241 L CA 0.417 55.256 54.840 -0.001 0.000 0.825 241 L CB 0.773 42.832 42.059 -0.000 0.000 1.117 241 L HN 0.650 nan 8.230 nan 0.000 0.456 242 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 242 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 242 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 242 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 242 Q HN 0.000 nan 8.270 nan 0.000 0.481