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 2rla_1_C DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVPLTLSCFG DATA SEQUENCE TKR 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.708 176.600 0.179 0.000 0.988 6 K CA 0.000 56.366 56.287 0.132 0.000 0.838 6 K CB 0.000 32.516 32.500 0.026 0.000 1.064 7 P HA 0.660 nan 4.420 nan 0.000 0.296 7 P C -0.787 176.511 177.300 -0.004 0.000 1.310 7 P CA -0.691 62.442 63.100 0.055 0.000 0.900 7 P CB 1.579 33.293 31.700 0.024 0.000 1.111 8 I N 0.991 121.512 120.570 -0.083 0.000 2.412 8 I HA 0.474 4.643 4.170 -0.002 0.000 0.296 8 I C 0.405 176.468 176.117 -0.090 0.000 0.987 8 I CA -0.729 60.468 61.300 -0.171 0.000 1.180 8 I CB 1.651 39.406 38.000 -0.409 0.000 1.340 8 I HN 0.279 nan 8.210 nan 0.000 0.455 9 E N 5.997 126.168 120.200 -0.049 0.000 2.191 9 E HA 0.558 4.906 4.350 -0.002 0.000 0.274 9 E C -1.276 175.321 176.600 -0.005 0.000 0.948 9 E CA -0.493 55.906 56.400 -0.001 0.000 0.802 9 E CB 1.497 31.217 29.700 0.033 0.000 1.137 9 E HN 0.471 nan 8.360 nan 0.000 0.397 10 I N 5.568 126.148 120.570 0.016 0.000 2.354 10 I HA 0.307 4.476 4.170 -0.002 0.000 0.286 10 I C -0.562 175.572 176.117 0.029 0.000 1.007 10 I CA -0.730 60.579 61.300 0.015 0.000 1.167 10 I CB 0.833 38.839 38.000 0.010 0.000 1.320 10 I HN 0.503 nan 8.210 nan 0.000 0.458 11 I N 4.643 125.214 120.570 0.001 0.000 2.577 11 I HA 0.458 4.627 4.170 -0.002 0.000 0.300 11 I C 0.846 176.957 176.117 -0.010 0.000 0.990 11 I CA -0.045 61.219 61.300 -0.059 0.000 1.283 11 I CB 1.521 39.440 38.000 -0.134 0.000 1.411 11 I HN 0.554 nan 8.210 nan 0.000 0.515 12 G N 3.530 112.323 108.800 -0.011 0.000 2.533 12 G HA2 0.646 4.604 3.960 -0.002 0.000 0.310 12 G HA3 0.646 4.604 3.960 -0.002 0.000 0.310 12 G C -0.812 174.152 174.900 0.106 0.000 1.266 12 G CA -0.468 44.662 45.100 0.050 0.000 0.967 12 G HN 0.766 nan 8.290 nan 0.000 0.493 13 A N 5.259 128.178 122.820 0.164 0.000 2.923 13 A HA 0.684 5.003 4.320 -0.002 0.000 0.343 13 A C -2.400 175.347 177.584 0.272 0.000 1.199 13 A CA -1.423 50.810 52.037 0.326 0.000 0.878 13 A CB 0.784 19.912 19.000 0.213 0.000 1.104 13 A HN 0.469 nan 8.150 nan 0.000 0.483 14 P HA 0.465 nan 4.420 nan 0.000 0.276 14 P C -1.001 176.483 177.300 0.307 0.000 1.243 14 P CA 0.176 63.426 63.100 0.250 0.000 0.768 14 P CB 0.516 32.346 31.700 0.218 0.000 0.856 15 F N 1.922 121.843 119.950 -0.048 0.000 2.669 15 F HA 0.189 4.715 4.527 -0.002 0.000 0.315 15 F C 0.395 176.153 175.800 -0.070 0.000 1.109 15 F CA -0.175 57.753 58.000 -0.120 0.000 1.028 15 F CB 1.615 40.432 39.000 -0.306 0.000 1.287 15 F HN 0.116 nan 8.300 nan 0.000 0.452 16 S N 1.901 117.429 115.700 -0.287 0.000 2.554 16 S HA 0.051 4.520 4.470 -0.002 0.000 0.227 16 S C 1.447 175.933 174.600 -0.190 0.000 1.050 16 S CA -0.184 57.911 58.200 -0.176 0.000 0.927 16 S CB 0.229 63.331 63.200 -0.164 0.000 0.859 16 S HN 0.535 nan 8.310 nan 0.000 0.494 17 K N 2.224 122.336 120.400 -0.480 0.000 2.293 17 K HA -0.048 4.271 4.320 -0.002 0.000 0.204 17 K C 1.842 178.492 176.600 0.083 0.000 1.045 17 K CA 1.233 57.367 56.287 -0.255 0.000 0.933 17 K CB -0.977 31.240 32.500 -0.471 0.000 0.736 17 K HN 0.422 nan 8.250 nan 0.000 0.463 18 G N 0.058 108.990 108.800 0.220 0.000 2.443 18 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.219 18 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.219 18 G C 0.271 175.340 174.900 0.282 0.000 1.131 18 G CA 0.751 46.024 45.100 0.288 0.000 0.775 18 G HN 0.450 nan 8.290 nan 0.000 0.547 19 Q N -1.487 118.399 119.800 0.143 0.000 2.544 19 Q HA 0.486 4.825 4.340 -0.002 0.000 0.291 19 Q C -2.585 173.443 176.000 0.047 0.000 1.068 19 Q CA -1.983 53.912 55.803 0.153 0.000 0.785 19 Q CB 1.629 30.357 28.738 -0.016 0.000 1.481 19 Q HN -0.070 nan 8.270 nan 0.000 0.430 20 P HA 0.042 nan 4.420 nan 0.000 0.249 20 P C -0.680 176.622 177.300 0.003 0.000 1.241 20 P CA 0.329 63.443 63.100 0.024 0.000 0.781 20 P CB 0.482 32.205 31.700 0.039 0.000 1.088 21 R N -0.689 119.805 120.500 -0.011 0.000 2.828 21 R HA 0.662 5.000 4.340 -0.002 0.000 0.264 21 R C 0.890 177.172 176.300 -0.030 0.000 1.022 21 R CA -0.663 55.428 56.100 -0.015 0.000 1.021 21 R CB 1.123 31.416 30.300 -0.012 0.000 1.163 21 R HN -0.058 nan 8.270 nan 0.000 0.494 22 G N -1.377 107.408 108.800 -0.024 0.000 2.642 22 G HA2 0.441 4.399 3.960 -0.002 0.000 0.291 22 G HA3 0.441 4.399 3.960 -0.002 0.000 0.291 22 G C 0.481 175.368 174.900 -0.022 0.000 1.345 22 G CA -0.379 44.703 45.100 -0.030 0.000 1.043 22 G HN 0.706 nan 8.290 nan 0.000 0.528 23 G N -2.219 106.570 108.800 -0.018 0.000 2.257 23 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.267 23 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.267 23 G C 1.359 176.257 174.900 -0.003 0.000 0.984 23 G CA 1.211 46.306 45.100 -0.007 0.000 0.626 23 G HN 1.255 nan 8.290 nan 0.000 0.540 24 V N 1.287 121.194 119.914 -0.013 0.000 2.594 24 V HA -0.116 4.003 4.120 -0.002 0.000 0.253 24 V C 2.484 178.589 176.094 0.019 0.000 1.069 24 V CA 2.766 65.064 62.300 -0.004 0.000 1.082 24 V CB -0.455 31.356 31.823 -0.021 0.000 0.680 24 V HN 0.727 nan 8.190 nan 0.000 0.469 25 E N 0.636 120.846 120.200 0.018 0.000 2.511 25 E HA -0.096 4.253 4.350 -0.002 0.000 0.196 25 E C 1.599 178.232 176.600 0.055 0.000 1.066 25 E CA 0.529 56.961 56.400 0.054 0.000 0.871 25 E CB -0.426 29.303 29.700 0.048 0.000 0.863 25 E HN 0.565 nan 8.360 nan 0.000 0.520 26 K N 0.435 120.855 120.400 0.034 0.000 2.367 26 K HA 0.186 4.505 4.320 -0.002 0.000 0.194 26 K C 1.930 178.548 176.600 0.031 0.000 1.027 26 K CA 0.389 56.696 56.287 0.032 0.000 1.075 26 K CB 0.358 32.870 32.500 0.021 0.000 0.845 26 K HN 0.237 nan 8.250 nan 0.000 0.529 27 G N 3.363 112.181 108.800 0.031 0.000 2.476 27 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.218 27 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.218 27 G C -0.681 174.237 174.900 0.029 0.000 1.164 27 G CA 0.713 45.828 45.100 0.026 0.000 0.768 27 G HN 0.227 nan 8.290 nan 0.000 0.560 28 P HA -0.073 nan 4.420 nan 0.000 0.216 28 P C 1.960 179.280 177.300 0.035 0.000 1.150 28 P CA 2.024 65.149 63.100 0.042 0.000 0.837 28 P CB -0.169 31.567 31.700 0.060 0.000 0.786 29 A N 0.253 123.095 122.820 0.036 0.000 2.014 29 A HA 0.072 4.391 4.320 -0.002 0.000 0.218 29 A C 2.479 180.076 177.584 0.023 0.000 1.163 29 A CA 1.626 53.681 52.037 0.029 0.000 0.652 29 A CB -1.358 17.660 19.000 0.030 0.000 0.808 29 A HN 0.225 nan 8.150 nan 0.000 0.449 30 A N 0.258 123.091 122.820 0.021 0.000 1.877 30 A HA -0.046 4.273 4.320 -0.002 0.000 0.216 30 A C 2.060 179.653 177.584 0.015 0.000 1.186 30 A CA 1.562 53.609 52.037 0.017 0.000 0.620 30 A CB -0.623 18.387 19.000 0.016 0.000 0.822 30 A HN 0.511 nan 8.150 nan 0.000 0.443 31 L N -1.654 119.578 121.223 0.014 0.000 2.240 31 L HA -0.004 4.335 4.340 -0.002 0.000 0.211 31 L C 2.674 179.553 176.870 0.014 0.000 1.106 31 L CA 0.819 55.665 54.840 0.011 0.000 0.793 31 L CB -0.456 41.607 42.059 0.007 0.000 0.927 31 L HN 0.257 nan 8.230 nan 0.000 0.446 32 R N 0.339 120.849 120.500 0.017 0.000 2.062 32 R HA -0.033 4.306 4.340 -0.002 0.000 0.226 32 R C 2.283 178.591 176.300 0.015 0.000 1.125 32 R CA 0.700 56.810 56.100 0.017 0.000 0.966 32 R CB -0.044 30.268 30.300 0.020 0.000 0.861 32 R HN 0.197 nan 8.270 nan 0.000 0.433 33 K N 0.460 120.868 120.400 0.015 0.000 2.152 33 K HA -0.111 4.208 4.320 -0.002 0.000 0.206 33 K C 1.847 178.454 176.600 0.012 0.000 1.048 33 K CA 1.295 57.590 56.287 0.013 0.000 0.933 33 K CB -0.133 32.375 32.500 0.013 0.000 0.721 33 K HN 0.143 nan 8.250 nan 0.000 0.447 34 A N 0.269 123.096 122.820 0.012 0.000 2.172 34 A HA 0.068 4.387 4.320 -0.002 0.000 0.216 34 A C 1.331 178.922 177.584 0.012 0.000 1.154 34 A CA 1.336 53.381 52.037 0.012 0.000 0.701 34 A CB -0.257 18.750 19.000 0.012 0.000 0.789 34 A HN 0.424 nan 8.150 nan 0.000 0.465 35 G N -1.695 107.112 108.800 0.012 0.000 2.141 35 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.195 35 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.195 35 G C 0.551 175.459 174.900 0.013 0.000 1.012 35 G CA 0.422 45.529 45.100 0.012 0.000 0.696 35 G HN 0.773 nan 8.290 nan 0.000 0.508 36 L N 0.868 122.099 121.223 0.013 0.000 1.943 36 L HA 0.021 4.360 4.340 -0.002 0.000 0.215 36 L C 2.868 179.748 176.870 0.017 0.000 1.074 36 L CA 3.008 57.858 54.840 0.016 0.000 0.759 36 L CB -1.148 40.921 42.059 0.017 0.000 0.888 36 L HN 0.466 nan 8.230 nan 0.000 0.433 37 V N -0.005 119.917 119.914 0.012 0.000 2.380 37 V HA -0.277 3.842 4.120 -0.002 0.000 0.251 37 V C 2.570 178.667 176.094 0.005 0.000 1.063 37 V CA 1.871 64.173 62.300 0.004 0.000 1.055 37 V CB -1.040 30.786 31.823 0.004 0.000 0.657 37 V HN 0.455 nan 8.190 nan 0.000 0.455 38 E N 0.440 120.645 120.200 0.009 0.000 2.072 38 E HA -0.131 4.217 4.350 -0.002 0.000 0.191 38 E C 2.171 178.778 176.600 0.013 0.000 0.985 38 E CA 1.032 57.438 56.400 0.009 0.000 0.801 38 E CB -0.305 29.401 29.700 0.009 0.000 0.750 38 E HN 0.552 nan 8.360 nan 0.000 0.452 39 K N -0.076 120.333 120.400 0.016 0.000 2.418 39 K HA 0.119 4.438 4.320 -0.002 0.000 0.195 39 K C 1.764 178.382 176.600 0.030 0.000 1.035 39 K CA 0.177 56.477 56.287 0.021 0.000 1.003 39 K CB 0.207 32.719 32.500 0.020 0.000 0.793 39 K HN 0.122 nan 8.250 nan 0.000 0.494 40 L N 0.600 121.839 121.223 0.026 0.000 2.253 40 L HA -0.051 4.288 4.340 -0.002 0.000 0.205 40 L C 1.872 178.756 176.870 0.023 0.000 1.078 40 L CA 0.598 55.455 54.840 0.027 0.000 0.805 40 L CB 0.055 42.111 42.059 -0.005 0.000 0.963 40 L HN 0.042 nan 8.230 nan 0.000 0.459 41 K N 0.432 120.841 120.400 0.014 0.000 2.113 41 K HA -0.245 4.074 4.320 -0.002 0.000 0.208 41 K C 1.287 177.906 176.600 0.031 0.000 1.047 41 K CA 1.302 57.599 56.287 0.016 0.000 0.928 41 K CB -0.262 32.243 32.500 0.010 0.000 0.716 41 K HN 0.267 nan 8.250 nan 0.000 0.446 42 E N 1.249 121.469 120.200 0.034 0.000 2.335 42 E HA -0.038 4.311 4.350 -0.002 0.000 0.191 42 E C 0.065 176.699 176.600 0.056 0.000 1.150 42 E CA 0.022 56.444 56.400 0.036 0.000 1.001 42 E CB 0.017 29.733 29.700 0.027 0.000 1.127 42 E HN 0.341 nan 8.360 nan 0.000 0.462 43 T N -3.684 110.923 114.554 0.089 0.000 2.919 43 T HA 0.138 4.487 4.350 -0.002 0.000 0.282 43 T C 1.174 175.945 174.700 0.120 0.000 1.020 43 T CA -0.744 61.443 62.100 0.144 0.000 0.994 43 T CB 1.218 70.252 68.868 0.277 0.000 1.180 43 T HN 0.166 nan 8.240 nan 0.000 0.566 44 E N -0.679 119.588 120.200 0.110 0.000 2.409 44 E HA -0.080 4.269 4.350 -0.002 0.000 0.198 44 E C -0.561 175.973 176.600 -0.110 0.000 1.024 44 E CA 0.414 56.793 56.400 -0.035 0.000 0.861 44 E CB -0.356 29.273 29.700 -0.119 0.000 0.788 44 E HN 0.673 nan 8.360 nan 0.000 0.521 45 Y N 1.492 121.800 120.300 0.014 0.000 2.316 45 Y HA 0.235 4.784 4.550 -0.002 0.000 0.324 45 Y C 0.666 176.534 175.900 -0.054 0.000 1.267 45 Y CA -0.761 57.319 58.100 -0.033 0.000 1.311 45 Y CB 0.722 39.125 38.460 -0.095 0.000 1.267 45 Y HN -0.094 nan 8.280 nan 0.000 0.516 46 N N 1.062 119.825 118.700 0.106 0.000 2.444 46 N HA 0.289 5.028 4.740 -0.002 0.000 0.262 46 N C -1.577 173.937 175.510 0.006 0.000 0.974 46 N CA -0.363 52.708 53.050 0.035 0.000 0.933 46 N CB 2.054 40.551 38.487 0.016 0.000 1.137 46 N HN 0.214 nan 8.380 nan 0.000 0.498 47 V N 3.723 123.629 119.914 -0.013 0.000 2.364 47 V HA 0.313 4.432 4.120 -0.002 0.000 0.272 47 V C 0.485 176.564 176.094 -0.024 0.000 1.036 47 V CA -0.545 61.731 62.300 -0.040 0.000 0.880 47 V CB 0.548 32.342 31.823 -0.048 0.000 0.991 47 V HN 0.499 nan 8.190 nan 0.000 0.460 48 R N 2.979 123.465 120.500 -0.023 0.000 2.598 48 R HA 0.567 4.906 4.340 -0.002 0.000 0.279 48 R C -0.857 175.443 176.300 0.001 0.000 0.984 48 R CA -0.849 55.246 56.100 -0.009 0.000 0.999 48 R CB 1.611 31.909 30.300 -0.004 0.000 1.114 48 R HN 0.538 nan 8.270 nan 0.000 0.493 49 D N 0.858 121.265 120.400 0.011 0.000 2.408 49 D HA 0.037 4.675 4.640 -0.002 0.000 0.261 49 D C 0.426 176.764 176.300 0.065 0.000 1.190 49 D CA -0.262 53.757 54.000 0.033 0.000 0.910 49 D CB 0.512 41.324 40.800 0.020 0.000 1.097 49 D HN 0.603 nan 8.370 nan 0.000 0.522 50 H N 3.458 122.517 119.070 -0.018 0.000 2.489 50 H HA -0.038 4.517 4.556 -0.002 0.000 0.295 50 H C 0.955 176.269 175.328 -0.023 0.000 1.082 50 H CA 1.996 58.031 56.048 -0.022 0.000 1.295 50 H CB 0.281 30.029 29.762 -0.022 0.000 1.380 50 H HN 0.698 nan 8.280 nan 0.000 0.548 51 G N 0.420 109.325 108.800 0.176 0.000 2.698 51 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.225 51 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.225 51 G C -1.325 173.639 174.900 0.106 0.000 1.345 51 G CA -0.072 45.098 45.100 0.117 0.000 0.871 51 G HN 0.414 nan 8.290 nan 0.000 0.540 52 D N 0.636 121.076 120.400 0.066 0.000 2.198 52 D HA 0.549 5.188 4.640 -0.002 0.000 0.245 52 D C 1.233 177.519 176.300 -0.024 0.000 1.079 52 D CA -0.409 53.611 54.000 0.035 0.000 0.854 52 D CB 1.144 41.980 40.800 0.060 0.000 1.148 52 D HN 0.561 nan 8.370 nan 0.000 0.456 53 L N 0.794 121.930 121.223 -0.145 0.000 2.482 53 L HA 0.269 4.608 4.340 -0.002 0.000 0.273 53 L C 0.667 177.287 176.870 -0.416 0.000 1.228 53 L CA -0.282 54.327 54.840 -0.385 0.000 0.827 53 L CB 0.205 41.783 42.059 -0.801 0.000 1.099 53 L HN 0.385 nan 8.230 nan 0.000 0.494 54 A N 2.620 125.185 122.820 -0.426 0.000 2.316 54 A HA 0.546 4.865 4.320 -0.002 0.000 0.324 54 A C -0.750 176.679 177.584 -0.259 0.000 1.375 54 A CA -0.489 51.413 52.037 -0.223 0.000 0.882 54 A CB -0.189 18.749 19.000 -0.103 0.000 1.152 54 A HN 0.435 nan 8.150 nan 0.000 0.512 55 F N 2.258 122.266 119.950 0.096 0.000 2.502 55 F HA 0.196 4.722 4.527 -0.002 0.000 0.371 55 F C 0.834 176.706 175.800 0.121 0.000 1.083 55 F CA 0.053 58.133 58.000 0.134 0.000 1.174 55 F CB 0.820 40.004 39.000 0.306 0.000 1.096 55 F HN 0.278 nan 8.300 nan 0.000 0.545 56 V N 3.671 123.729 119.914 0.240 0.000 2.475 56 V HA -0.144 3.975 4.120 -0.002 0.000 0.292 56 V C -0.032 176.182 176.094 0.200 0.000 1.003 56 V CA 0.460 62.855 62.300 0.160 0.000 1.120 56 V CB 0.121 32.005 31.823 0.102 0.000 0.937 56 V HN 0.604 nan 8.190 nan 0.000 0.476 57 D N 3.430 123.920 120.400 0.149 0.000 2.454 57 D HA 0.397 5.035 4.640 -0.002 0.000 0.225 57 D C -0.160 176.200 176.300 0.100 0.000 1.081 57 D CA -0.363 53.717 54.000 0.133 0.000 0.864 57 D CB 1.286 42.144 40.800 0.097 0.000 1.040 57 D HN 0.519 nan 8.370 nan 0.000 0.517 58 V N 3.827 123.807 119.914 0.110 0.000 2.493 58 V HA 0.158 4.277 4.120 -0.002 0.000 0.292 58 V C -1.178 174.962 176.094 0.076 0.000 1.016 58 V CA -1.038 61.317 62.300 0.091 0.000 1.097 58 V CB 0.361 32.246 31.823 0.103 0.000 0.947 58 V HN 0.485 nan 8.190 nan 0.000 0.479 59 P HA -0.257 nan 4.420 nan 0.000 0.217 59 P C 0.387 177.718 177.300 0.051 0.000 0.848 59 P CA 1.594 64.724 63.100 0.050 0.000 1.049 59 P CB 0.048 31.775 31.700 0.046 0.000 0.690 60 N N 1.084 119.815 118.700 0.052 0.000 3.112 60 N HA 0.048 4.787 4.740 -0.002 0.000 0.270 60 N C -0.407 175.142 175.510 0.065 0.000 1.385 60 N CA -0.096 52.986 53.050 0.053 0.000 0.986 60 N CB -0.316 38.197 38.487 0.044 0.000 1.261 60 N HN 0.314 nan 8.380 nan 0.000 0.495 61 D N -0.042 120.404 120.400 0.076 0.000 2.845 61 D HA 0.013 4.652 4.640 -0.002 0.000 0.235 61 D C -0.522 175.836 176.300 0.096 0.000 1.158 61 D CA -0.273 53.783 54.000 0.093 0.000 0.990 61 D CB -0.231 40.635 40.800 0.109 0.000 1.094 61 D HN -0.121 nan 8.370 nan 0.000 0.486 62 S N 2.987 118.738 115.700 0.085 0.000 2.702 62 S HA -0.004 4.465 4.470 -0.002 0.000 0.314 62 S C -1.868 172.795 174.600 0.104 0.000 1.244 62 S CA -0.643 57.604 58.200 0.079 0.000 1.058 62 S CB 0.012 63.251 63.200 0.065 0.000 0.783 62 S HN 0.472 nan 8.310 nan 0.000 0.503 63 P HA -0.105 nan 4.420 nan 0.000 0.261 63 P C -0.561 176.824 177.300 0.142 0.000 1.158 63 P CA 0.318 63.484 63.100 0.111 0.000 0.758 63 P CB 0.094 31.835 31.700 0.069 0.000 0.763 64 F N 4.609 124.571 119.950 0.019 0.000 2.391 64 F HA 0.148 4.674 4.527 -0.002 0.000 0.359 64 F C 1.334 177.142 175.800 0.012 0.000 1.122 64 F CA 0.116 58.126 58.000 0.016 0.000 1.120 64 F CB 0.464 39.473 39.000 0.014 0.000 1.142 64 F HN 0.511 nan 8.300 nan 0.000 0.483 65 Q N 2.944 122.492 119.800 -0.420 0.000 1.675 65 Q HA -0.360 3.979 4.340 -0.002 0.000 0.365 65 Q C 0.481 176.434 176.000 -0.078 0.000 0.856 65 Q CA 1.848 57.472 55.803 -0.298 0.000 0.832 65 Q CB -1.106 27.425 28.738 -0.346 0.000 3.604 65 Q HN 0.776 nan 8.270 nan 0.000 0.678 66 I N 1.436 121.994 120.570 -0.018 0.000 3.826 66 I HA 0.237 4.406 4.170 -0.002 0.000 0.319 66 I C -0.147 176.000 176.117 0.050 0.000 1.394 66 I CA 0.294 61.600 61.300 0.011 0.000 1.197 66 I CB 0.584 38.584 38.000 0.001 0.000 1.096 66 I HN 0.246 nan 8.210 nan 0.000 0.409 67 V N 1.274 121.246 119.914 0.097 0.000 2.409 67 V HA 0.504 4.622 4.120 -0.002 0.000 0.290 67 V C -0.228 175.936 176.094 0.116 0.000 1.017 67 V CA -0.632 61.735 62.300 0.112 0.000 0.841 67 V CB 0.904 32.806 31.823 0.132 0.000 1.003 67 V HN 0.176 nan 8.190 nan 0.000 0.426 68 K N 4.755 125.209 120.400 0.090 0.000 2.258 68 K HA 0.413 4.732 4.320 -0.002 0.000 0.264 68 K C 0.857 177.518 176.600 0.100 0.000 1.007 68 K CA 0.267 56.607 56.287 0.088 0.000 0.941 68 K CB 0.075 32.618 32.500 0.071 0.000 0.966 68 K HN 0.803 nan 8.250 nan 0.000 0.480 69 N N 0.548 119.308 118.700 0.101 0.000 2.710 69 N HA -0.157 4.582 4.740 -0.002 0.000 0.249 69 N C -1.972 173.627 175.510 0.148 0.000 1.059 69 N CA 0.788 53.910 53.050 0.119 0.000 0.720 69 N CB -1.026 37.531 38.487 0.117 0.000 0.983 69 N HN 0.535 nan 8.380 nan 0.000 0.544 70 P HA -0.161 nan 4.420 nan 0.000 0.216 70 P C 1.232 178.655 177.300 0.205 0.000 1.153 70 P CA 1.320 64.460 63.100 0.068 0.000 0.848 70 P CB 0.120 31.788 31.700 -0.054 0.000 0.787 71 R N -0.248 120.356 120.500 0.174 0.000 2.148 71 R HA 0.046 4.385 4.340 -0.002 0.000 0.223 71 R C 2.624 179.052 176.300 0.214 0.000 1.088 71 R CA 1.199 57.415 56.100 0.194 0.000 0.985 71 R CB -0.629 29.758 30.300 0.145 0.000 0.880 71 R HN 0.188 nan 8.270 nan 0.000 0.451 72 S N 0.183 116.012 115.700 0.215 0.000 2.395 72 S HA -0.044 4.425 4.470 -0.002 0.000 0.225 72 S C 2.052 176.866 174.600 0.356 0.000 1.027 72 S CA 0.813 59.162 58.200 0.250 0.000 0.965 72 S CB 0.060 63.379 63.200 0.198 0.000 0.812 72 S HN 0.042 nan 8.310 nan 0.000 0.482 73 V N 1.730 121.867 119.914 0.371 0.000 2.307 73 V HA -0.084 4.035 4.120 -0.002 0.000 0.245 73 V C 2.626 178.780 176.094 0.100 0.000 1.045 73 V CA 1.899 64.385 62.300 0.309 0.000 1.024 73 V CB -1.423 30.633 31.823 0.389 0.000 0.651 73 V HN 0.565 nan 8.190 nan 0.000 0.449 74 G N 0.183 109.170 108.800 0.312 0.000 2.446 74 G HA2 -0.359 3.599 3.960 -0.002 0.000 0.217 74 G HA3 -0.359 3.599 3.960 -0.002 0.000 0.217 74 G C 1.575 176.521 174.900 0.077 0.000 1.168 74 G CA 1.376 46.517 45.100 0.069 0.000 0.771 74 G HN 0.504 nan 8.290 nan 0.000 0.551 75 K N 1.166 121.629 120.400 0.105 0.000 2.026 75 K HA 0.126 4.445 4.320 -0.002 0.000 0.208 75 K C 2.645 179.220 176.600 -0.043 0.000 1.048 75 K CA 1.735 58.035 56.287 0.022 0.000 0.929 75 K CB -0.764 31.792 32.500 0.093 0.000 0.713 75 K HN 0.167 nan 8.250 nan 0.000 0.439 76 A N 0.954 123.775 122.820 0.002 0.000 1.986 76 A HA -0.207 4.112 4.320 -0.002 0.000 0.220 76 A C 1.947 179.406 177.584 -0.209 0.000 1.171 76 A CA 1.948 53.948 52.037 -0.061 0.000 0.640 76 A CB -0.673 18.004 19.000 -0.539 0.000 0.811 76 A HN 0.525 nan 8.150 nan 0.000 0.451 77 N N -1.073 117.440 118.700 -0.311 0.000 2.220 77 N HA -0.116 4.623 4.740 -0.002 0.000 0.182 77 N C 1.844 177.046 175.510 -0.513 0.000 1.023 77 N CA 1.057 53.924 53.050 -0.305 0.000 0.856 77 N CB -0.198 38.203 38.487 -0.143 0.000 0.997 77 N HN 0.703 nan 8.380 nan 0.000 0.429 78 E N 1.565 121.204 120.200 -0.935 0.000 2.108 78 E HA -0.285 4.064 4.350 -0.002 0.000 0.203 78 E C 1.766 177.997 176.600 -0.614 0.000 1.022 78 E CA 1.590 57.194 56.400 -1.328 0.000 0.823 78 E CB 0.080 29.011 29.700 -1.282 0.000 0.744 78 E HN 0.373 nan 8.360 nan 0.000 0.456 79 Q N 0.058 119.651 119.800 -0.345 0.000 2.061 79 Q HA -0.201 4.138 4.340 -0.002 0.000 0.204 79 Q C 2.379 178.270 176.000 -0.182 0.000 0.984 79 Q CA 1.620 57.295 55.803 -0.213 0.000 0.846 79 Q CB -0.251 28.392 28.738 -0.158 0.000 0.902 79 Q HN 0.288 nan 8.270 nan 0.000 0.421 80 L N 0.714 121.872 121.223 -0.109 0.000 2.012 80 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 80 L C 2.177 178.984 176.870 -0.106 0.000 1.073 80 L CA 2.057 56.858 54.840 -0.066 0.000 0.748 80 L CB -0.855 41.215 42.059 0.018 0.000 0.891 80 L HN 0.200 nan 8.230 nan 0.000 0.431 81 A N -0.231 122.481 122.820 -0.180 0.000 1.859 81 A HA -0.270 4.049 4.320 -0.002 0.000 0.218 81 A C 2.366 179.893 177.584 -0.095 0.000 1.209 81 A CA 2.474 54.429 52.037 -0.137 0.000 0.639 81 A CB -1.509 17.320 19.000 -0.285 0.000 0.835 81 A HN 0.595 nan 8.150 nan 0.000 0.450 82 A N -1.141 121.593 122.820 -0.143 0.000 2.216 82 A HA 0.219 4.538 4.320 -0.002 0.000 0.214 82 A C 1.935 179.483 177.584 -0.060 0.000 1.160 82 A CA 1.476 53.459 52.037 -0.091 0.000 0.725 82 A CB -0.530 18.404 19.000 -0.110 0.000 0.784 82 A HN 0.439 nan 8.150 nan 0.000 0.472 83 V N -1.397 118.476 119.914 -0.068 0.000 2.575 83 V HA -0.096 4.023 4.120 -0.002 0.000 0.242 83 V C 2.402 178.484 176.094 -0.019 0.000 1.045 83 V CA 1.388 63.664 62.300 -0.040 0.000 1.065 83 V CB -0.554 31.202 31.823 -0.112 0.000 0.717 83 V HN 0.296 nan 8.190 nan 0.000 0.467 84 V N 0.879 120.782 119.914 -0.020 0.000 2.358 84 V HA -0.176 3.943 4.120 -0.002 0.000 0.246 84 V C 2.782 178.886 176.094 0.017 0.000 1.047 84 V CA 1.921 64.232 62.300 0.018 0.000 1.035 84 V CB -1.041 30.816 31.823 0.056 0.000 0.658 84 V HN 0.527 nan 8.190 nan 0.000 0.452 85 A N -0.685 122.140 122.820 0.007 0.000 2.076 85 A HA -0.193 4.126 4.320 -0.002 0.000 0.220 85 A C 2.152 179.730 177.584 -0.011 0.000 1.160 85 A CA 1.543 53.580 52.037 -0.001 0.000 0.653 85 A CB -0.289 18.709 19.000 -0.002 0.000 0.801 85 A HN 0.572 nan 8.150 nan 0.000 0.455 86 E N -0.600 119.599 120.200 -0.003 0.000 2.011 86 E HA -0.130 4.219 4.350 -0.002 0.000 0.191 86 E C 2.424 179.029 176.600 0.008 0.000 0.979 86 E CA 1.710 58.111 56.400 0.002 0.000 0.822 86 E CB -1.264 28.445 29.700 0.014 0.000 0.782 86 E HN 0.690 nan 8.360 nan 0.000 0.459 87 T N 1.291 115.860 114.554 0.025 0.000 2.668 87 T HA -0.297 4.052 4.350 -0.002 0.000 0.265 87 T C 1.824 176.535 174.700 0.019 0.000 1.041 87 T CA 2.123 64.241 62.100 0.030 0.000 1.160 87 T CB -0.208 68.686 68.868 0.043 0.000 0.857 87 T HN -0.019 nan 8.240 nan 0.000 0.455 88 Q N 1.181 120.986 119.800 0.009 0.000 2.030 88 Q HA -0.102 4.237 4.340 -0.002 0.000 0.204 88 Q C 2.465 178.471 176.000 0.009 0.000 0.986 88 Q CA 1.881 57.692 55.803 0.013 0.000 0.843 88 Q CB -0.668 28.052 28.738 -0.031 0.000 0.904 88 Q HN 0.661 nan 8.270 nan 0.000 0.420 89 K N 1.609 121.992 120.400 -0.028 0.000 2.020 89 K HA -0.151 4.167 4.320 -0.002 0.000 0.212 89 K C 1.121 177.712 176.600 -0.014 0.000 1.050 89 K CA 1.581 57.843 56.287 -0.042 0.000 0.929 89 K CB -0.402 32.075 32.500 -0.038 0.000 0.714 89 K HN 0.369 nan 8.250 nan 0.000 0.443 90 N N 0.423 119.122 118.700 -0.001 0.000 2.601 90 N HA -0.048 4.691 4.740 -0.002 0.000 0.201 90 N C 0.675 176.195 175.510 0.017 0.000 1.355 90 N CA 1.047 54.100 53.050 0.005 0.000 0.880 90 N CB -0.409 38.080 38.487 0.004 0.000 1.071 90 N HN 0.422 nan 8.380 nan 0.000 0.454 91 G N 0.281 109.099 108.800 0.030 0.000 2.225 91 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.267 91 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.267 91 G C 0.150 175.081 174.900 0.051 0.000 1.024 91 G CA 0.947 46.078 45.100 0.051 0.000 0.784 91 G HN 0.822 nan 8.290 nan 0.000 0.507 92 T N -2.179 112.402 114.554 0.044 0.000 2.942 92 T HA 0.750 5.099 4.350 -0.002 0.000 0.289 92 T C 0.197 174.917 174.700 0.033 0.000 1.044 92 T CA -1.092 61.029 62.100 0.036 0.000 1.023 92 T CB 2.115 70.996 68.868 0.022 0.000 1.123 92 T HN 0.501 nan 8.240 nan 0.000 0.512 93 I N 3.187 123.772 120.570 0.026 0.000 2.304 93 I HA 0.271 4.440 4.170 -0.002 0.000 0.291 93 I C 0.839 176.980 176.117 0.039 0.000 1.018 93 I CA -0.661 60.664 61.300 0.041 0.000 1.260 93 I CB 1.264 39.288 38.000 0.041 0.000 1.390 93 I HN 0.832 nan 8.210 nan 0.000 0.475 94 S N 5.957 121.707 115.700 0.084 0.000 2.565 94 S HA 0.562 5.031 4.470 -0.002 0.000 0.274 94 S C -0.364 174.303 174.600 0.111 0.000 1.309 94 S CA -0.703 57.551 58.200 0.089 0.000 1.043 94 S CB 1.650 64.915 63.200 0.110 0.000 0.939 94 S HN 0.340 nan 8.310 nan 0.000 0.504 95 V N 3.434 123.395 119.914 0.078 0.000 2.409 95 V HA 0.327 4.446 4.120 -0.002 0.000 0.290 95 V C -0.577 175.555 176.094 0.063 0.000 1.017 95 V CA -0.760 61.595 62.300 0.092 0.000 0.841 95 V CB 1.536 33.421 31.823 0.103 0.000 1.003 95 V HN 0.855 nan 8.190 nan 0.000 0.426 96 V N 6.623 126.578 119.914 0.067 0.000 2.348 96 V HA 0.391 4.510 4.120 -0.002 0.000 0.270 96 V C 0.063 176.186 176.094 0.049 0.000 1.037 96 V CA -0.409 61.926 62.300 0.058 0.000 0.872 96 V CB 1.344 33.215 31.823 0.078 0.000 1.002 96 V HN 0.646 nan 8.190 nan 0.000 0.464 97 L N 5.691 126.942 121.223 0.046 0.000 2.268 97 L HA 0.551 4.890 4.340 -0.002 0.000 0.289 97 L C 1.097 178.000 176.870 0.055 0.000 1.064 97 L CA 0.058 54.922 54.840 0.040 0.000 0.824 97 L CB 0.477 42.559 42.059 0.037 0.000 1.202 97 L HN 0.742 nan 8.230 nan 0.000 0.433 98 G N 1.597 110.426 108.800 0.047 0.000 2.510 98 G HA2 0.704 4.663 3.960 -0.002 0.000 0.280 98 G HA3 0.704 4.663 3.960 -0.002 0.000 0.280 98 G C 0.029 174.963 174.900 0.057 0.000 1.386 98 G CA -0.087 45.051 45.100 0.062 0.000 1.047 98 G HN 0.888 nan 8.290 nan 0.000 0.527 99 G N -1.304 107.535 108.800 0.065 0.000 2.650 99 G HA2 -0.004 3.955 3.960 -0.002 0.000 0.686 99 G HA3 -0.004 3.955 3.960 -0.002 0.000 0.686 99 G C -0.507 174.440 174.900 0.079 0.000 1.205 99 G CA -0.194 44.962 45.100 0.093 0.000 0.781 99 G HN 0.699 nan 8.290 nan 0.000 0.648 100 D N -0.358 120.111 120.400 0.115 0.000 2.352 100 D HA 0.066 4.705 4.640 -0.002 0.000 0.238 100 D C 1.121 177.549 176.300 0.214 0.000 1.286 100 D CA 0.098 54.166 54.000 0.113 0.000 0.923 100 D CB 0.522 41.424 40.800 0.171 0.000 1.146 100 D HN 0.576 nan 8.370 nan 0.000 0.471 101 H N -0.650 118.521 119.070 0.169 0.000 2.543 101 H HA -0.000 4.554 4.556 -0.002 0.000 0.269 101 H C 1.348 176.809 175.328 0.222 0.000 1.005 101 H CA -0.131 56.028 56.048 0.184 0.000 1.146 101 H CB 0.406 30.325 29.762 0.262 0.000 1.353 101 H HN 0.230 nan 8.280 nan 0.000 0.595 102 S N -0.068 115.809 115.700 0.295 0.000 2.481 102 S HA -0.092 4.377 4.470 -0.002 0.000 0.231 102 S C 1.813 176.455 174.600 0.069 0.000 0.996 102 S CA 0.301 58.617 58.200 0.193 0.000 0.942 102 S CB -0.024 63.296 63.200 0.200 0.000 0.768 102 S HN 0.350 nan 8.310 nan 0.000 0.520 103 M N 1.626 121.256 119.600 0.050 0.000 2.700 103 M HA 0.234 4.713 4.480 -0.002 0.000 0.249 103 M C 2.125 178.457 176.300 0.053 0.000 1.082 103 M CA 0.340 55.626 55.300 -0.023 0.000 1.077 103 M CB -1.656 30.929 32.600 -0.025 0.000 1.477 103 M HN 0.520 nan 8.290 nan 0.000 0.529 104 A N 0.165 123.042 122.820 0.095 0.000 2.014 104 A HA -0.046 4.273 4.320 -0.002 0.000 0.218 104 A C 2.180 179.834 177.584 0.117 0.000 1.163 104 A CA 0.820 52.921 52.037 0.106 0.000 0.652 104 A CB -0.545 18.480 19.000 0.041 0.000 0.808 104 A HN 0.441 nan 8.150 nan 0.000 0.449 105 I N -0.233 120.397 120.570 0.101 0.000 2.226 105 I HA -0.185 3.983 4.170 -0.002 0.000 0.245 105 I C 2.629 178.834 176.117 0.146 0.000 1.100 105 I CA 1.224 62.577 61.300 0.089 0.000 1.374 105 I CB -0.453 37.537 38.000 -0.016 0.000 1.057 105 I HN 0.368 nan 8.210 nan 0.000 0.413 106 G N -0.564 108.296 108.800 0.101 0.000 2.424 106 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.214 106 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.214 106 G C 1.730 176.673 174.900 0.071 0.000 1.202 106 G CA 0.829 45.973 45.100 0.074 0.000 0.793 106 G HN 0.371 nan 8.290 nan 0.000 0.534 107 S N 0.231 115.974 115.700 0.073 0.000 2.380 107 S HA -0.138 4.331 4.470 -0.002 0.000 0.229 107 S C 2.361 176.992 174.600 0.051 0.000 1.043 107 S CA 1.568 59.835 58.200 0.112 0.000 1.038 107 S CB -0.284 63.024 63.200 0.181 0.000 0.872 107 S HN 0.349 nan 8.310 nan 0.000 0.456 108 I N 0.345 120.891 120.570 -0.041 0.000 2.400 108 I HA -0.045 4.124 4.170 -0.002 0.000 0.248 108 I C 2.585 178.706 176.117 0.007 0.000 1.109 108 I CA 0.777 61.975 61.300 -0.170 0.000 1.425 108 I CB -0.609 37.266 38.000 -0.208 0.000 1.094 108 I HN 0.279 nan 8.210 nan 0.000 0.425 109 S N 1.250 117.002 115.700 0.087 0.000 2.365 109 S HA -0.165 4.304 4.470 -0.002 0.000 0.225 109 S C 2.131 176.810 174.600 0.132 0.000 1.039 109 S CA 1.608 59.896 58.200 0.147 0.000 1.033 109 S CB -0.824 62.559 63.200 0.305 0.000 0.887 109 S HN 0.635 nan 8.310 nan 0.000 0.447 110 G N 0.410 109.278 108.800 0.114 0.000 2.446 110 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.217 110 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.217 110 G C 1.175 176.150 174.900 0.125 0.000 1.168 110 G CA 1.351 46.504 45.100 0.088 0.000 0.771 110 G HN 0.667 nan 8.290 nan 0.000 0.551 111 H N 0.492 119.590 119.070 0.046 0.000 2.357 111 H HA 0.215 4.770 4.556 -0.002 0.000 0.301 111 H C 2.701 178.090 175.328 0.101 0.000 1.082 111 H CA 1.241 57.347 56.048 0.096 0.000 1.342 111 H CB 0.020 29.828 29.762 0.077 0.000 1.389 111 H HN 0.327 nan 8.280 nan 0.000 0.511 112 A N 0.541 123.512 122.820 0.253 0.000 2.067 112 A HA -0.095 4.224 4.320 -0.002 0.000 0.219 112 A C 2.287 179.939 177.584 0.114 0.000 1.158 112 A CA 0.986 53.134 52.037 0.185 0.000 0.661 112 A CB -0.321 18.740 19.000 0.102 0.000 0.801 112 A HN 0.429 nan 8.150 nan 0.000 0.452 113 R N -0.871 119.678 120.500 0.082 0.000 2.075 113 R HA -0.069 4.270 4.340 -0.002 0.000 0.232 113 R C 1.890 178.182 176.300 -0.014 0.000 1.126 113 R CA 1.616 57.738 56.100 0.037 0.000 0.963 113 R CB -0.276 30.044 30.300 0.033 0.000 0.858 113 R HN 0.409 nan 8.270 nan 0.000 0.435 114 V N -0.862 119.019 119.914 -0.054 0.000 2.426 114 V HA -0.076 4.042 4.120 -0.002 0.000 0.242 114 V C 0.160 176.042 176.094 -0.354 0.000 1.036 114 V CA 1.162 63.333 62.300 -0.216 0.000 1.044 114 V CB -0.248 31.398 31.823 -0.295 0.000 0.688 114 V HN 0.272 nan 8.190 nan 0.000 0.462 115 H N 1.268 120.365 119.070 0.045 0.000 2.718 115 H HA 0.320 4.875 4.556 -0.002 0.000 0.295 115 H C -2.042 173.368 175.328 0.137 0.000 1.051 115 H CA -1.606 54.501 56.048 0.098 0.000 1.260 115 H CB 1.622 31.476 29.762 0.154 0.000 1.403 115 H HN 0.127 nan 8.280 nan 0.000 0.488 116 P HA 0.012 nan 4.420 nan 0.000 0.267 116 P C 0.027 177.385 177.300 0.095 0.000 1.289 116 P CA 0.278 63.442 63.100 0.106 0.000 0.866 116 P CB 0.760 32.495 31.700 0.057 0.000 1.309 117 D N 0.020 120.492 120.400 0.120 0.000 2.369 117 D HA 0.007 4.646 4.640 -0.002 0.000 0.211 117 D C 1.216 177.569 176.300 0.089 0.000 1.077 117 D CA -0.044 54.008 54.000 0.088 0.000 0.842 117 D CB -0.554 40.294 40.800 0.081 0.000 0.947 117 D HN 0.070 nan 8.370 nan 0.000 0.509 118 L N 1.030 122.328 121.223 0.125 0.000 2.472 118 L HA 0.281 4.620 4.340 -0.002 0.000 0.273 118 L C 0.441 177.337 176.870 0.045 0.000 1.254 118 L CA -0.968 53.926 54.840 0.090 0.000 0.823 118 L CB -0.805 41.293 42.059 0.064 0.000 1.096 118 L HN 0.192 nan 8.230 nan 0.000 0.521 119 C N -0.749 118.576 119.300 0.041 0.000 2.719 119 C HA 0.927 5.386 4.460 -0.002 0.000 0.327 119 C C 0.067 175.094 174.990 0.062 0.000 1.238 119 C CA -0.858 58.185 59.018 0.042 0.000 1.727 119 C CB 1.095 28.869 27.740 0.056 0.000 2.256 119 C HN 0.704 nan 8.230 nan 0.000 0.489 120 V N 1.576 121.535 119.914 0.075 0.000 2.482 120 V HA 0.431 4.550 4.120 -0.002 0.000 0.295 120 V C -0.454 175.709 176.094 0.115 0.000 1.026 120 V CA -0.223 62.159 62.300 0.138 0.000 0.856 120 V CB 1.278 33.207 31.823 0.177 0.000 1.001 120 V HN 0.820 nan 8.190 nan 0.000 0.424 121 I N 4.681 125.317 120.570 0.111 0.000 2.306 121 I HA 0.256 4.425 4.170 -0.002 0.000 0.288 121 I C -0.512 175.677 176.117 0.119 0.000 1.036 121 I CA -0.094 61.252 61.300 0.077 0.000 1.221 121 I CB 0.812 38.828 38.000 0.027 0.000 1.385 121 I HN 0.668 nan 8.210 nan 0.000 0.472 122 W N 8.270 129.501 121.300 -0.114 0.000 2.295 122 W HA 0.372 5.031 4.660 -0.002 0.000 0.333 122 W C -1.126 175.381 176.519 -0.021 0.000 0.990 122 W CA -0.535 56.770 57.345 -0.066 0.000 1.453 122 W CB 1.305 30.669 29.460 -0.160 0.000 1.263 122 W HN 0.088 nan 8.180 nan 0.000 0.380 123 V N 7.130 126.990 119.914 -0.091 0.000 2.338 123 V HA 0.119 4.238 4.120 -0.002 0.000 0.255 123 V C 0.097 176.049 176.094 -0.237 0.000 1.082 123 V CA 0.459 62.570 62.300 -0.316 0.000 0.951 123 V CB 0.490 31.689 31.823 -1.041 0.000 1.102 123 V HN 0.405 nan 8.190 nan 0.000 0.489 124 D N 3.173 123.624 120.400 0.085 0.000 2.596 124 D HA 0.583 5.222 4.640 -0.002 0.000 0.262 124 D C 0.440 176.766 176.300 0.045 0.000 1.210 124 D CA -0.107 53.976 54.000 0.138 0.000 0.873 124 D CB 2.776 43.909 40.800 0.555 0.000 1.408 124 D HN 0.305 nan 8.370 nan 0.000 0.441 125 A N 0.530 123.253 122.820 -0.161 0.000 2.195 125 A HA 0.182 4.500 4.320 -0.002 0.000 0.210 125 A C 0.147 177.531 177.584 -0.333 0.000 1.165 125 A CA 0.747 52.588 52.037 -0.327 0.000 0.806 125 A CB -0.267 18.425 19.000 -0.514 0.000 0.847 125 A HN 0.546 nan 8.150 nan 0.000 0.482 126 H N -2.702 116.438 119.070 0.117 0.000 2.834 126 H HA 0.388 4.942 4.556 -0.002 0.000 0.369 126 H C 1.311 176.616 175.328 -0.038 0.000 1.174 126 H CA -0.184 55.885 56.048 0.036 0.000 1.165 126 H CB 1.319 31.137 29.762 0.094 0.000 1.820 126 H HN 0.114 nan 8.280 nan 0.000 0.558 127 T N -2.640 111.837 114.554 -0.129 0.000 2.904 127 T HA -0.082 4.267 4.350 -0.002 0.000 0.267 127 T C 0.376 175.003 174.700 -0.121 0.000 1.059 127 T CA 0.806 62.590 62.100 -0.526 0.000 1.137 127 T CB -0.226 68.263 68.868 -0.632 0.000 0.879 127 T HN 0.717 nan 8.240 nan 0.000 0.467 128 D N 0.174 120.596 120.400 0.036 0.000 2.772 128 D HA -0.137 4.502 4.640 -0.002 0.000 0.233 128 D C -0.026 176.236 176.300 -0.063 0.000 1.143 128 D CA 0.461 54.515 54.000 0.091 0.000 0.700 128 D CB -1.641 39.404 40.800 0.408 0.000 1.076 128 D HN 0.631 nan 8.370 nan 0.000 0.430 129 I N -0.161 120.337 120.570 -0.120 0.000 3.654 129 I HA 0.107 4.276 4.170 -0.002 0.000 0.337 129 I C 0.027 176.053 176.117 -0.152 0.000 1.568 129 I CA -0.312 60.899 61.300 -0.149 0.000 1.115 129 I CB -0.010 37.905 38.000 -0.142 0.000 1.300 129 I HN -0.117 nan 8.210 nan 0.000 0.471 130 N N 1.593 120.210 118.700 -0.139 0.000 2.411 130 N HA 0.097 4.836 4.740 -0.002 0.000 0.259 130 N C 0.265 175.647 175.510 -0.214 0.000 1.103 130 N CA -0.084 52.882 53.050 -0.139 0.000 0.954 130 N CB 0.757 39.180 38.487 -0.107 0.000 1.085 130 N HN 0.261 nan 8.380 nan 0.000 0.485 131 T N 1.382 115.793 114.554 -0.237 0.000 2.926 131 T HA 0.161 4.509 4.350 -0.002 0.000 0.307 131 T C -1.696 172.849 174.700 -0.258 0.000 1.059 131 T CA -1.444 60.413 62.100 -0.405 0.000 1.122 131 T CB 1.205 69.968 68.868 -0.176 0.000 0.972 131 T HN 0.282 nan 8.240 nan 0.000 0.545 132 P HA -0.061 nan 4.420 nan 0.000 0.225 132 P C 1.132 178.455 177.300 0.038 0.000 1.141 132 P CA 0.819 63.884 63.100 -0.059 0.000 0.774 132 P CB -0.024 31.701 31.700 0.042 0.000 0.760 133 L N -1.369 119.878 121.223 0.040 0.000 2.115 133 L HA -0.057 4.282 4.340 -0.002 0.000 0.200 133 L C 2.266 179.137 176.870 0.003 0.000 1.094 133 L CA 1.974 56.840 54.840 0.042 0.000 0.769 133 L CB -1.509 40.588 42.059 0.064 0.000 0.931 133 L HN -0.015 nan 8.230 nan 0.000 0.455 134 T N -3.225 111.322 114.554 -0.013 0.000 3.098 134 T HA -0.046 4.303 4.350 -0.002 0.000 0.266 134 T C 0.854 175.533 174.700 -0.035 0.000 1.145 134 T CA 0.133 62.218 62.100 -0.025 0.000 1.092 134 T CB -0.917 67.938 68.868 -0.021 0.000 0.908 134 T HN 0.141 nan 8.240 nan 0.000 0.526 135 T N 3.009 117.539 114.554 -0.040 0.000 2.934 135 T HA 0.184 4.533 4.350 -0.002 0.000 0.306 135 T C 1.415 176.099 174.700 -0.027 0.000 1.042 135 T CA 0.261 62.338 62.100 -0.040 0.000 1.145 135 T CB 1.011 69.862 68.868 -0.029 0.000 0.982 135 T HN 0.546 nan 8.240 nan 0.000 0.544 136 S N 1.668 117.350 115.700 -0.031 0.000 2.438 136 S HA 0.051 4.520 4.470 -0.002 0.000 0.220 136 S C 1.155 175.746 174.600 -0.015 0.000 1.045 136 S CA -0.181 58.006 58.200 -0.023 0.000 0.940 136 S CB -0.139 63.045 63.200 -0.026 0.000 0.863 136 S HN 0.725 nan 8.310 nan 0.000 0.539 137 S N 1.896 117.584 115.700 -0.020 0.000 2.411 137 S HA 0.557 5.026 4.470 -0.002 0.000 0.304 137 S C 1.382 175.984 174.600 0.002 0.000 1.098 137 S CA -0.289 57.907 58.200 -0.006 0.000 1.068 137 S CB 0.465 63.657 63.200 -0.012 0.000 1.032 137 S HN 0.535 nan 8.310 nan 0.000 0.511 138 G N 3.316 112.128 108.800 0.019 0.000 2.661 138 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.224 138 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.224 138 G C 0.638 175.568 174.900 0.050 0.000 1.114 138 G CA 0.622 45.743 45.100 0.036 0.000 0.751 138 G HN 0.768 nan 8.290 nan 0.000 0.609 139 N N 0.703 119.440 118.700 0.061 0.000 2.047 139 N HA -0.031 4.708 4.740 -0.002 0.000 0.292 139 N C 1.187 176.741 175.510 0.074 0.000 1.356 139 N CA 0.283 53.394 53.050 0.103 0.000 0.836 139 N CB 0.572 39.146 38.487 0.145 0.000 1.113 139 N HN 0.121 nan 8.380 nan 0.000 0.495 140 L N 1.968 123.273 121.223 0.137 0.000 2.291 140 L HA -0.113 4.226 4.340 -0.002 0.000 0.214 140 L C 2.275 179.253 176.870 0.181 0.000 1.120 140 L CA 0.965 55.898 54.840 0.154 0.000 0.799 140 L CB -0.786 41.381 42.059 0.181 0.000 0.925 140 L HN 0.717 nan 8.230 nan 0.000 0.446 141 H N -0.380 118.784 119.070 0.156 0.000 2.566 141 H HA -0.027 4.528 4.556 -0.002 0.000 0.285 141 H C 1.325 176.770 175.328 0.195 0.000 1.041 141 H CA 1.077 57.237 56.048 0.186 0.000 1.207 141 H CB 0.105 29.977 29.762 0.183 0.000 1.353 141 H HN 0.359 nan 8.280 nan 0.000 0.604 142 G N 0.082 108.761 108.800 -0.202 0.000 3.651 142 G HA2 0.096 4.055 3.960 -0.002 0.000 0.279 142 G HA3 0.096 4.055 3.960 -0.002 0.000 0.279 142 G C 0.760 175.632 174.900 -0.047 0.000 1.024 142 G CA -0.338 44.660 45.100 -0.171 0.000 0.813 142 G HN 0.442 nan 8.290 nan 0.000 0.518 143 Q N -0.413 119.411 119.800 0.040 0.000 2.164 143 Q HA 0.098 4.437 4.340 -0.002 0.000 0.226 143 Q C -1.406 174.699 176.000 0.174 0.000 0.813 143 Q CA -0.936 54.898 55.803 0.051 0.000 0.978 143 Q CB 0.886 29.688 28.738 0.108 0.000 1.149 143 Q HN 0.211 nan 8.270 nan 0.000 0.489 144 P HA -0.234 nan 4.420 nan 0.000 0.211 144 P C 1.570 178.938 177.300 0.113 0.000 1.181 144 P CA 1.447 64.684 63.100 0.228 0.000 0.929 144 P CB 0.042 31.913 31.700 0.285 0.000 0.789 145 V N -0.099 119.745 119.914 -0.117 0.000 2.370 145 V HA -0.339 3.779 4.120 -0.002 0.000 0.252 145 V C 2.435 178.440 176.094 -0.148 0.000 1.068 145 V CA 2.319 64.459 62.300 -0.267 0.000 1.061 145 V CB -1.994 29.517 31.823 -0.519 0.000 0.656 145 V HN 0.152 nan 8.190 nan 0.000 0.455 146 A N -0.348 122.368 122.820 -0.173 0.000 1.892 146 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 146 A C 2.036 179.406 177.584 -0.358 0.000 1.188 146 A CA 2.215 54.053 52.037 -0.331 0.000 0.631 146 A CB -0.783 17.886 19.000 -0.551 0.000 0.822 146 A HN 0.494 nan 8.150 nan 0.000 0.447 147 F N -0.536 119.296 119.950 -0.197 0.000 2.234 147 F HA 0.028 4.554 4.527 -0.002 0.000 0.299 147 F C 1.063 176.864 175.800 0.001 0.000 1.087 147 F CA 1.015 58.986 58.000 -0.048 0.000 1.340 147 F CB -0.092 38.937 39.000 0.048 0.000 1.031 147 F HN 0.262 nan 8.300 nan 0.000 0.500 148 L N -0.678 120.620 121.223 0.126 0.000 2.719 148 L HA 0.557 4.896 4.340 -0.002 0.000 0.236 148 L C -1.100 175.774 176.870 0.006 0.000 1.221 148 L CA 0.099 54.978 54.840 0.064 0.000 1.048 148 L CB 0.412 42.507 42.059 0.060 0.000 1.364 148 L HN -0.090 nan 8.230 nan 0.000 0.447 149 L N 2.280 123.511 121.223 0.013 0.000 2.596 149 L HA 0.345 4.684 4.340 -0.002 0.000 0.265 149 L C 1.026 177.901 176.870 0.007 0.000 0.962 149 L CA -0.508 54.325 54.840 -0.012 0.000 0.891 149 L CB 2.397 44.432 42.059 -0.040 0.000 1.248 149 L HN 0.570 nan 8.230 nan 0.000 0.410 150 K N 1.612 122.011 120.400 -0.001 0.000 2.103 150 K HA -0.149 4.170 4.320 -0.002 0.000 0.207 150 K C 0.620 177.216 176.600 -0.006 0.000 1.048 150 K CA 1.452 57.738 56.287 -0.001 0.000 0.930 150 K CB 0.109 32.606 32.500 -0.005 0.000 0.716 150 K HN 0.548 nan 8.250 nan 0.000 0.444 151 E N 0.567 120.760 120.200 -0.011 0.000 2.515 151 E HA -0.102 4.247 4.350 -0.002 0.000 0.201 151 E C 0.963 177.559 176.600 -0.008 0.000 1.071 151 E CA 0.595 56.986 56.400 -0.015 0.000 0.880 151 E CB 0.046 29.731 29.700 -0.024 0.000 0.828 151 E HN 0.291 nan 8.360 nan 0.000 0.540 152 L N 0.452 121.684 121.223 0.014 0.000 3.016 152 L HA 0.178 4.516 4.340 -0.002 0.000 0.267 152 L C 0.397 177.299 176.870 0.053 0.000 1.182 152 L CA -0.105 54.766 54.840 0.053 0.000 0.997 152 L CB 0.389 42.500 42.059 0.088 0.000 1.354 152 L HN -0.196 nan 8.230 nan 0.000 0.569 153 K N 0.632 121.025 120.400 -0.011 0.000 2.511 153 K HA 0.208 4.527 4.320 -0.002 0.000 0.280 153 K C 0.953 177.424 176.600 -0.215 0.000 1.008 153 K CA 0.982 57.210 56.287 -0.099 0.000 1.050 153 K CB 0.049 32.510 32.500 -0.064 0.000 0.889 153 K HN 0.330 nan 8.250 nan 0.000 0.484 154 G N 3.765 112.308 108.800 -0.429 0.000 2.371 154 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.299 154 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.299 154 G C 0.253 174.938 174.900 -0.359 0.000 1.014 154 G CA 0.207 45.044 45.100 -0.437 0.000 1.097 154 G HN 0.598 nan 8.290 nan 0.000 0.512 155 K N -0.888 119.236 120.400 -0.460 0.000 2.447 155 K HA 0.328 4.647 4.320 -0.002 0.000 0.205 155 K C 0.086 176.673 176.600 -0.022 0.000 1.059 155 K CA 0.166 56.372 56.287 -0.135 0.000 1.065 155 K CB 0.416 32.937 32.500 0.035 0.000 0.885 155 K HN 0.865 nan 8.250 nan 0.000 0.545 156 F N -0.263 119.630 119.950 -0.096 0.000 2.639 156 F HA 0.414 4.940 4.527 -0.002 0.000 0.326 156 F C -2.958 172.798 175.800 -0.074 0.000 1.150 156 F CA -2.608 55.335 58.000 -0.096 0.000 1.057 156 F CB 0.436 39.330 39.000 -0.177 0.000 1.300 156 F HN -0.210 nan 8.300 nan 0.000 0.486 157 P HA -0.022 nan 4.420 nan 0.000 0.263 157 P C -0.536 176.744 177.300 -0.032 0.000 1.175 157 P CA 0.225 63.317 63.100 -0.013 0.000 0.761 157 P CB 0.709 32.515 31.700 0.177 0.000 0.794 158 D N 1.625 121.954 120.400 -0.118 0.000 2.479 158 D HA 0.042 4.681 4.640 -0.002 0.000 0.257 158 D C 0.201 176.361 176.300 -0.234 0.000 1.230 158 D CA 0.454 54.386 54.000 -0.113 0.000 0.912 158 D CB 0.017 40.762 40.800 -0.092 0.000 1.130 158 D HN 0.046 nan 8.370 nan 0.000 0.515 159 V N 5.685 125.498 119.914 -0.168 0.000 2.715 159 V HA 0.166 4.285 4.120 -0.002 0.000 0.299 159 V C -1.675 174.178 176.094 -0.402 0.000 1.054 159 V CA -1.339 60.653 62.300 -0.514 0.000 1.077 159 V CB 0.673 32.280 31.823 -0.360 0.000 0.972 159 V HN 0.527 nan 8.190 nan 0.000 0.484 160 P HA 0.229 nan 4.420 nan 0.000 0.269 160 P C 0.656 177.988 177.300 0.053 0.000 1.263 160 P CA 0.843 63.841 63.100 -0.170 0.000 0.813 160 P CB 0.686 32.304 31.700 -0.137 0.000 0.868 161 G N 2.469 111.374 108.800 0.175 0.000 2.154 161 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.186 161 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.186 161 G C -0.012 175.199 174.900 0.519 0.000 1.000 161 G CA -0.544 44.762 45.100 0.344 0.000 0.664 161 G HN 0.401 nan 8.290 nan 0.000 0.513 162 F N 1.561 121.451 119.950 -0.100 0.000 2.735 162 F HA 0.276 4.802 4.527 -0.002 0.000 0.308 162 F C 2.023 177.535 175.800 -0.481 0.000 1.112 162 F CA 0.213 57.969 58.000 -0.407 0.000 1.235 162 F CB 0.501 39.316 39.000 -0.309 0.000 1.027 162 F HN 0.200 nan 8.300 nan 0.000 0.528 163 S N -0.119 115.531 115.700 -0.084 0.000 2.406 163 S HA -0.166 4.303 4.470 -0.002 0.000 0.228 163 S C 1.948 176.492 174.600 -0.093 0.000 1.020 163 S CA 0.727 58.895 58.200 -0.053 0.000 0.965 163 S CB -0.909 62.320 63.200 0.047 0.000 0.798 163 S HN 0.640 nan 8.310 nan 0.000 0.488 164 W N 2.138 123.459 121.300 0.035 0.000 2.421 164 W HA 0.193 4.852 4.660 -0.002 0.000 0.270 164 W C -0.184 176.340 176.519 0.008 0.000 1.233 164 W CA -0.220 57.129 57.345 0.007 0.000 1.226 164 W CB -1.122 28.323 29.460 -0.025 0.000 1.121 164 W HN -0.019 nan 8.180 nan 0.000 0.579 165 V N 3.614 122.997 119.914 -0.886 0.000 2.450 165 V HA 0.041 4.160 4.120 -0.002 0.000 0.281 165 V C 0.413 176.361 176.094 -0.244 0.000 1.019 165 V CA 0.833 62.648 62.300 -0.809 0.000 1.062 165 V CB 0.441 31.689 31.823 -0.959 0.000 0.979 165 V HN -0.038 nan 8.190 nan 0.000 0.477 166 T N 8.337 122.837 114.554 -0.091 0.000 2.771 166 T HA 0.309 4.658 4.350 -0.002 0.000 0.281 166 T C -2.338 172.359 174.700 -0.005 0.000 0.982 166 T CA -1.235 60.854 62.100 -0.019 0.000 0.978 166 T CB 1.450 70.333 68.868 0.024 0.000 0.930 166 T HN 0.414 nan 8.240 nan 0.000 0.447 167 P HA 0.008 nan 4.420 nan 0.000 0.225 167 P C -0.300 177.011 177.300 0.017 0.000 1.054 167 P CA -0.128 62.984 63.100 0.020 0.000 1.244 167 P CB -0.891 30.817 31.700 0.014 0.000 1.310 168 C N 4.179 123.492 119.300 0.022 0.000 2.585 168 C HA 0.494 4.953 4.460 -0.002 0.000 0.406 168 C C 0.634 175.630 174.990 0.010 0.000 1.312 168 C CA -0.884 58.148 59.018 0.023 0.000 1.924 168 C CB -1.428 26.331 27.740 0.032 0.000 2.578 168 C HN 0.527 nan 8.230 nan 0.000 0.580 169 I N 2.368 122.942 120.570 0.006 0.000 8.987 169 I HA -0.131 4.038 4.170 -0.002 0.000 0.126 169 I C 0.619 176.727 176.117 -0.016 0.000 1.864 169 I CA 1.311 62.607 61.300 -0.007 0.000 2.042 169 I CB -0.739 37.251 38.000 -0.016 0.000 3.930 169 I HN 1.083 nan 8.210 nan 0.000 0.170 170 S N 3.763 119.451 115.700 -0.020 0.000 2.766 170 S HA 0.904 5.372 4.470 -0.002 0.000 0.307 170 S C 0.980 175.562 174.600 -0.030 0.000 1.121 170 S CA -0.236 57.950 58.200 -0.023 0.000 0.980 170 S CB 1.858 65.047 63.200 -0.018 0.000 1.159 170 S HN 1.461 nan 8.310 nan 0.000 0.546 171 A N 0.242 123.046 122.820 -0.025 0.000 2.125 171 A HA 0.067 4.386 4.320 -0.002 0.000 0.219 171 A C 1.543 179.146 177.584 0.031 0.000 1.156 171 A CA 1.153 53.179 52.037 -0.017 0.000 0.671 171 A CB -0.685 18.305 19.000 -0.017 0.000 0.794 171 A HN 0.667 nan 8.150 nan 0.000 0.459 172 K N 0.416 120.826 120.400 0.017 0.000 2.393 172 K HA 0.098 4.417 4.320 -0.002 0.000 0.193 172 K C -0.110 176.456 176.600 -0.057 0.000 1.026 172 K CA 0.537 56.831 56.287 0.013 0.000 1.064 172 K CB 0.308 32.786 32.500 -0.037 0.000 0.833 172 K HN 0.386 nan 8.250 nan 0.000 0.521 173 D N 0.180 120.566 120.400 -0.023 0.000 2.670 173 D HA 0.165 4.804 4.640 -0.002 0.000 0.255 173 D C -0.474 175.833 176.300 0.011 0.000 1.286 173 D CA 0.033 54.018 54.000 -0.025 0.000 0.830 173 D CB 0.667 41.453 40.800 -0.024 0.000 1.065 173 D HN 0.117 nan 8.370 nan 0.000 0.486 174 I N 0.410 121.001 120.570 0.035 0.000 2.656 174 I HA 0.338 4.506 4.170 -0.002 0.000 0.292 174 I C -1.734 174.365 176.117 -0.030 0.000 1.144 174 I CA -0.732 60.539 61.300 -0.048 0.000 1.038 174 I CB 2.281 40.164 38.000 -0.195 0.000 1.244 174 I HN -0.365 nan 8.210 nan 0.000 0.420 175 V N 6.585 126.455 119.914 -0.073 0.000 2.925 175 V HA 0.490 4.609 4.120 -0.002 0.000 0.311 175 V C -1.427 174.622 176.094 -0.076 0.000 1.104 175 V CA -0.643 61.631 62.300 -0.044 0.000 0.954 175 V CB 2.133 33.983 31.823 0.044 0.000 1.022 175 V HN 0.556 nan 8.190 nan 0.000 0.427 176 Y N 3.282 123.617 120.300 0.057 0.000 2.409 176 Y HA 0.755 5.304 4.550 -0.002 0.000 0.339 176 Y C 0.046 176.023 175.900 0.129 0.000 1.033 176 Y CA -0.759 57.405 58.100 0.106 0.000 1.094 176 Y CB 1.898 40.392 38.460 0.055 0.000 1.210 176 Y HN 0.406 nan 8.280 nan 0.000 0.456 177 I N 1.383 122.130 120.570 0.295 0.000 2.533 177 I HA 0.510 4.679 4.170 -0.002 0.000 0.290 177 I C 0.517 176.708 176.117 0.124 0.000 1.056 177 I CA -0.787 60.633 61.300 0.200 0.000 1.057 177 I CB 2.187 40.253 38.000 0.109 0.000 1.240 177 I HN 0.809 nan 8.210 nan 0.000 0.423 178 G N 4.818 113.682 108.800 0.106 0.000 2.157 178 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.239 178 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.239 178 G C 0.099 175.024 174.900 0.043 0.000 0.982 178 G CA -0.529 44.604 45.100 0.056 0.000 0.650 178 G HN 0.481 nan 8.290 nan 0.000 0.527 179 L N 0.350 121.611 121.223 0.062 0.000 2.485 179 L HA 0.377 4.716 4.340 -0.002 0.000 0.275 179 L C 1.769 178.640 176.870 0.001 0.000 1.207 179 L CA 0.945 55.787 54.840 0.003 0.000 0.855 179 L CB 0.393 42.431 42.059 -0.035 0.000 1.114 179 L HN 0.526 nan 8.230 nan 0.000 0.485 180 R N 0.602 121.094 120.500 -0.014 0.000 2.371 180 R HA 0.154 4.493 4.340 -0.002 0.000 0.261 180 R C -0.933 175.386 176.300 0.031 0.000 0.768 180 R CA -0.334 55.771 56.100 0.008 0.000 0.992 180 R CB 0.065 30.375 30.300 0.016 0.000 1.687 180 R HN 0.563 nan 8.270 nan 0.000 0.463 181 D N 1.259 121.694 120.400 0.059 0.000 2.381 181 D HA 0.283 4.922 4.640 -0.002 0.000 0.245 181 D C -1.452 174.917 176.300 0.114 0.000 1.297 181 D CA -0.284 53.794 54.000 0.130 0.000 0.931 181 D CB 1.541 42.513 40.800 0.287 0.000 1.334 181 D HN -0.006 nan 8.370 nan 0.000 0.535 182 V N 2.401 122.323 119.914 0.012 0.000 2.555 182 V HA 0.436 4.554 4.120 -0.002 0.000 0.302 182 V C 0.100 176.182 176.094 -0.020 0.000 1.038 182 V CA -0.871 61.401 62.300 -0.046 0.000 0.887 182 V CB 1.986 33.712 31.823 -0.163 0.000 0.991 182 V HN 0.384 nan 8.190 nan 0.000 0.434 183 D N 4.952 125.335 120.400 -0.029 0.000 2.302 183 D HA 0.276 4.915 4.640 -0.002 0.000 0.248 183 D C -1.509 174.802 176.300 0.019 0.000 1.094 183 D CA -1.610 52.383 54.000 -0.011 0.000 0.897 183 D CB 2.049 42.830 40.800 -0.032 0.000 1.200 183 D HN 0.218 nan 8.370 nan 0.000 0.429 184 P HA -0.198 nan 4.420 nan 0.000 0.214 184 P C 1.353 178.703 177.300 0.083 0.000 1.172 184 P CA 1.856 64.995 63.100 0.065 0.000 0.925 184 P CB 0.136 31.848 31.700 0.021 0.000 0.793 185 G N -0.313 108.513 108.800 0.044 0.000 2.513 185 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.219 185 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.219 185 G C 1.431 176.386 174.900 0.092 0.000 1.160 185 G CA 1.148 46.288 45.100 0.067 0.000 0.767 185 G HN 0.331 nan 8.290 nan 0.000 0.571 186 E N -0.614 119.597 120.200 0.019 0.000 2.058 186 E HA -0.178 4.171 4.350 -0.002 0.000 0.194 186 E C 2.106 178.690 176.600 -0.026 0.000 0.997 186 E CA 1.040 57.412 56.400 -0.047 0.000 0.801 186 E CB -0.362 29.275 29.700 -0.105 0.000 0.746 186 E HN 0.741 nan 8.360 nan 0.000 0.450 187 H N -0.739 118.272 119.070 -0.097 0.000 2.352 187 H HA -0.214 4.341 4.556 -0.002 0.000 0.299 187 H C 2.173 177.457 175.328 -0.073 0.000 1.097 187 H CA 1.352 57.332 56.048 -0.114 0.000 1.311 187 H CB 0.012 29.738 29.762 -0.059 0.000 1.377 187 H HN 0.178 nan 8.280 nan 0.000 0.504 188 Y N 1.010 121.321 120.300 0.018 0.000 2.128 188 Y HA -0.254 4.295 4.550 -0.002 0.000 0.284 188 Y C 2.095 177.972 175.900 -0.038 0.000 1.154 188 Y CA 1.874 59.945 58.100 -0.049 0.000 1.149 188 Y CB -0.491 37.936 38.460 -0.055 0.000 0.976 188 Y HN 0.189 nan 8.280 nan 0.000 0.505 189 I N 0.402 120.900 120.570 -0.120 0.000 2.072 189 I HA -0.312 3.856 4.170 -0.002 0.000 0.235 189 I C 2.635 178.621 176.117 -0.218 0.000 1.058 189 I CA 1.971 63.148 61.300 -0.205 0.000 1.320 189 I CB -0.820 37.123 38.000 -0.094 0.000 1.047 189 I HN 0.373 nan 8.210 nan 0.000 0.397 190 I N -0.158 120.301 120.570 -0.185 0.000 2.185 190 I HA -0.326 3.843 4.170 -0.002 0.000 0.246 190 I C 2.451 178.441 176.117 -0.213 0.000 1.088 190 I CA 1.878 63.039 61.300 -0.232 0.000 1.347 190 I CB -0.354 37.398 38.000 -0.413 0.000 1.041 190 I HN 0.086 nan 8.210 nan 0.000 0.415 191 K N 0.770 121.090 120.400 -0.134 0.000 2.103 191 K HA -0.039 4.279 4.320 -0.002 0.000 0.204 191 K C 2.137 178.656 176.600 -0.134 0.000 1.052 191 K CA 1.912 58.166 56.287 -0.055 0.000 0.945 191 K CB -0.553 31.989 32.500 0.069 0.000 0.722 191 K HN 0.358 nan 8.250 nan 0.000 0.443 192 T N 0.075 114.462 114.554 -0.278 0.000 3.067 192 T HA 0.062 4.411 4.350 -0.002 0.000 0.257 192 T C 0.949 175.511 174.700 -0.231 0.000 1.105 192 T CA 0.283 62.185 62.100 -0.329 0.000 1.104 192 T CB 0.028 68.475 68.868 -0.701 0.000 0.925 192 T HN -0.018 nan 8.240 nan 0.000 0.498 193 L N 0.362 121.467 121.223 -0.198 0.000 2.446 193 L HA 0.393 4.732 4.340 -0.002 0.000 0.219 193 L C 1.789 178.616 176.870 -0.071 0.000 1.116 193 L CA 1.066 55.831 54.840 -0.125 0.000 0.844 193 L CB -0.280 41.709 42.059 -0.117 0.000 0.970 193 L HN 0.407 nan 8.230 nan 0.000 0.457 194 G N -0.378 108.384 108.800 -0.064 0.000 2.157 194 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.239 194 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.239 194 G C 0.476 175.382 174.900 0.009 0.000 0.982 194 G CA 0.112 45.203 45.100 -0.016 0.000 0.650 194 G HN 0.272 nan 8.290 nan 0.000 0.527 195 I N 1.448 122.006 120.570 -0.021 0.000 2.769 195 I HA 0.123 4.292 4.170 -0.002 0.000 0.285 195 I C 1.070 177.219 176.117 0.054 0.000 1.173 195 I CA 0.062 61.364 61.300 0.003 0.000 1.389 195 I CB 0.488 38.475 38.000 -0.022 0.000 1.404 195 I HN 0.196 nan 8.210 nan 0.000 0.544 196 K N 7.985 128.371 120.400 -0.024 0.000 2.380 196 K HA 0.192 4.510 4.320 -0.002 0.000 0.267 196 K C -0.890 175.692 176.600 -0.031 0.000 0.990 196 K CA 0.372 56.517 56.287 -0.237 0.000 0.946 196 K CB 0.458 32.396 32.500 -0.937 0.000 0.937 196 K HN 0.482 nan 8.250 nan 0.000 0.491 197 Y N -0.238 119.694 120.300 -0.614 0.000 2.765 197 Y HA 0.500 5.049 4.550 -0.002 0.000 0.350 197 Y C -1.963 173.499 175.900 -0.731 0.000 1.196 197 Y CA -1.817 55.992 58.100 -0.484 0.000 1.119 197 Y CB 0.463 38.848 38.460 -0.126 0.000 1.368 197 Y HN 0.319 nan 8.280 nan 0.000 0.463 198 F N 2.131 122.009 119.950 -0.121 0.000 2.646 198 F HA 0.621 5.147 4.527 -0.002 0.000 0.364 198 F C 0.396 176.158 175.800 -0.063 0.000 1.137 198 F CA -0.569 57.318 58.000 -0.190 0.000 1.085 198 F CB 1.683 40.608 39.000 -0.125 0.000 1.331 198 F HN 0.770 nan 8.300 nan 0.000 0.472 199 S N 2.405 118.135 115.700 0.050 0.000 2.652 199 S HA 0.277 4.746 4.470 -0.002 0.000 0.267 199 S C 1.450 176.084 174.600 0.056 0.000 1.201 199 S CA -0.714 57.533 58.200 0.079 0.000 0.996 199 S CB 0.717 63.959 63.200 0.070 0.000 1.054 199 S HN 0.457 nan 8.310 nan 0.000 0.561 200 M N 1.327 120.951 119.600 0.040 0.000 2.202 200 M HA -0.067 4.412 4.480 -0.002 0.000 0.262 200 M C 2.509 178.822 176.300 0.022 0.000 1.063 200 M CA 2.160 57.479 55.300 0.032 0.000 1.097 200 M CB -2.454 30.163 32.600 0.029 0.000 1.382 200 M HN 1.032 nan 8.290 nan 0.000 0.413 201 T N -1.474 113.090 114.554 0.017 0.000 2.777 201 T HA -0.134 4.215 4.350 -0.002 0.000 0.266 201 T C 1.675 176.378 174.700 0.005 0.000 1.040 201 T CA 1.606 63.712 62.100 0.009 0.000 1.141 201 T CB -0.058 68.815 68.868 0.009 0.000 0.868 201 T HN 0.245 nan 8.240 nan 0.000 0.444 202 E N 1.066 121.274 120.200 0.012 0.000 2.038 202 E HA -0.044 4.305 4.350 -0.002 0.000 0.195 202 E C 2.436 179.036 176.600 -0.000 0.000 1.000 202 E CA 1.313 57.732 56.400 0.033 0.000 0.803 202 E CB -0.921 28.860 29.700 0.134 0.000 0.750 202 E HN 0.421 nan 8.360 nan 0.000 0.448 203 V N 1.732 121.645 119.914 -0.001 0.000 2.380 203 V HA -0.290 3.829 4.120 -0.002 0.000 0.251 203 V C 1.454 177.522 176.094 -0.044 0.000 1.063 203 V CA 2.090 64.364 62.300 -0.044 0.000 1.055 203 V CB -0.562 31.250 31.823 -0.018 0.000 0.657 203 V HN 0.214 nan 8.190 nan 0.000 0.455 204 D N -0.262 120.125 120.400 -0.021 0.000 2.123 204 D HA -0.127 4.512 4.640 -0.002 0.000 0.200 204 D C 2.199 178.484 176.300 -0.025 0.000 0.976 204 D CA 1.235 55.224 54.000 -0.018 0.000 0.831 204 D CB -0.222 40.576 40.800 -0.004 0.000 0.974 204 D HN 0.414 nan 8.370 nan 0.000 0.469 205 K N 0.270 120.656 120.400 -0.023 0.000 2.155 205 K HA -0.058 4.261 4.320 -0.002 0.000 0.203 205 K C 1.527 178.104 176.600 -0.039 0.000 1.052 205 K CA 0.849 57.122 56.287 -0.024 0.000 0.948 205 K CB 0.158 32.649 32.500 -0.015 0.000 0.728 205 K HN 0.179 nan 8.250 nan 0.000 0.448 206 L N -2.248 118.938 121.223 -0.061 0.000 2.878 206 L HA 0.448 4.787 4.340 -0.002 0.000 0.253 206 L C 0.508 177.313 176.870 -0.108 0.000 1.135 206 L CA -0.163 54.626 54.840 -0.085 0.000 0.943 206 L CB 0.596 42.590 42.059 -0.109 0.000 1.307 206 L HN 0.086 nan 8.230 nan 0.000 0.545 207 G N 1.956 110.688 108.800 -0.112 0.000 2.854 207 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.686 207 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.686 207 G C 0.452 175.246 174.900 -0.177 0.000 1.202 207 G CA -0.130 44.890 45.100 -0.133 0.000 0.878 207 G HN 0.347 nan 8.290 nan 0.000 0.583 208 I N 0.855 121.314 120.570 -0.184 0.000 2.285 208 I HA -0.138 4.031 4.170 -0.002 0.000 0.253 208 I C 2.660 178.705 176.117 -0.121 0.000 1.104 208 I CA 2.452 63.660 61.300 -0.153 0.000 1.372 208 I CB -1.359 36.584 38.000 -0.094 0.000 1.057 208 I HN 1.038 nan 8.210 nan 0.000 0.431 209 G N 0.607 109.244 108.800 -0.271 0.000 2.553 209 G HA2 -0.384 3.575 3.960 -0.002 0.000 0.218 209 G HA3 -0.384 3.575 3.960 -0.002 0.000 0.218 209 G C 1.701 176.599 174.900 -0.003 0.000 1.195 209 G CA 1.513 46.543 45.100 -0.117 0.000 0.779 209 G HN 0.474 nan 8.290 nan 0.000 0.577 210 K N -0.150 120.193 120.400 -0.094 0.000 2.076 210 K HA 0.084 4.403 4.320 -0.002 0.000 0.204 210 K C 2.631 179.077 176.600 -0.256 0.000 1.051 210 K CA 0.883 57.099 56.287 -0.120 0.000 0.949 210 K CB -0.516 31.908 32.500 -0.127 0.000 0.726 210 K HN 0.139 nan 8.250 nan 0.000 0.443 211 V N 1.136 120.816 119.914 -0.389 0.000 2.250 211 V HA -0.388 3.731 4.120 -0.002 0.000 0.253 211 V C 2.423 178.173 176.094 -0.574 0.000 1.065 211 V CA 2.072 63.907 62.300 -0.774 0.000 1.039 211 V CB -0.528 30.960 31.823 -0.558 0.000 0.647 211 V HN 0.392 nan 8.190 nan 0.000 0.446 212 M N -0.594 118.872 119.600 -0.224 0.000 2.099 212 M HA -0.138 4.341 4.480 -0.002 0.000 0.262 212 M C 2.301 178.573 176.300 -0.047 0.000 1.067 212 M CA 1.995 57.215 55.300 -0.134 0.000 1.124 212 M CB -1.204 31.462 32.600 0.111 0.000 1.353 212 M HN 0.605 nan 8.290 nan 0.000 0.410 213 E N 0.369 120.599 120.200 0.050 0.000 2.171 213 E HA -0.255 4.094 4.350 -0.002 0.000 0.197 213 E C 1.789 178.440 176.600 0.085 0.000 0.997 213 E CA 1.706 58.176 56.400 0.117 0.000 0.810 213 E CB 0.058 29.802 29.700 0.073 0.000 0.738 213 E HN 0.564 nan 8.360 nan 0.000 0.467 214 E N -0.854 119.327 120.200 -0.032 0.000 2.190 214 E HA -0.081 4.268 4.350 -0.002 0.000 0.191 214 E C 1.970 178.657 176.600 0.145 0.000 0.978 214 E CA 1.237 57.669 56.400 0.053 0.000 0.839 214 E CB 0.122 29.838 29.700 0.027 0.000 0.787 214 E HN 0.440 nan 8.360 nan 0.000 0.473 215 T N -1.455 113.112 114.554 0.020 0.000 2.915 215 T HA -0.099 4.250 4.350 -0.002 0.000 0.269 215 T C 1.488 176.188 174.700 -0.000 0.000 1.071 215 T CA 0.696 62.835 62.100 0.064 0.000 1.132 215 T CB -0.352 68.449 68.868 -0.112 0.000 0.878 215 T HN 0.018 nan 8.240 nan 0.000 0.479 216 F N 2.901 122.946 119.950 0.158 0.000 2.163 216 F HA 0.104 4.630 4.527 -0.002 0.000 0.297 216 F C 2.996 178.869 175.800 0.121 0.000 1.094 216 F CA 0.785 58.854 58.000 0.115 0.000 1.290 216 F CB -0.958 38.080 39.000 0.063 0.000 1.017 216 F HN 0.325 nan 8.300 nan 0.000 0.483 217 S N -1.303 114.568 115.700 0.285 0.000 2.547 217 S HA -0.189 4.280 4.470 -0.002 0.000 0.235 217 S C 1.687 176.426 174.600 0.231 0.000 0.980 217 S CA 0.677 59.005 58.200 0.213 0.000 0.941 217 S CB -1.017 62.283 63.200 0.167 0.000 0.763 217 S HN 0.492 nan 8.310 nan 0.000 0.532 218 Y N 1.877 122.244 120.300 0.111 0.000 2.226 218 Y HA 0.331 4.880 4.550 -0.002 0.000 0.281 218 Y C 1.857 177.804 175.900 0.078 0.000 1.107 218 Y CA 0.526 58.675 58.100 0.081 0.000 1.109 218 Y CB -0.609 37.894 38.460 0.072 0.000 1.047 218 Y HN 0.126 nan 8.280 nan 0.000 0.494 219 L N 0.225 121.533 121.223 0.141 0.000 1.976 219 L HA -0.214 4.125 4.340 -0.002 0.000 0.209 219 L C 2.140 179.034 176.870 0.039 0.000 1.071 219 L CA 1.588 56.428 54.840 -0.000 0.000 0.746 219 L CB -0.788 41.356 42.059 0.141 0.000 0.890 219 L HN 0.279 nan 8.230 nan 0.000 0.432 220 L N -0.264 121.048 121.223 0.149 0.000 2.599 220 L HA 0.056 4.395 4.340 -0.002 0.000 0.230 220 L C 2.388 179.299 176.870 0.069 0.000 1.141 220 L CA 0.166 55.071 54.840 0.108 0.000 0.877 220 L CB -0.969 41.172 42.059 0.136 0.000 1.009 220 L HN 0.268 nan 8.230 nan 0.000 0.447 221 G N 0.973 109.812 108.800 0.065 0.000 2.511 221 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.216 221 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.216 221 G C 1.714 176.626 174.900 0.021 0.000 1.218 221 G CA 0.627 45.756 45.100 0.049 0.000 0.788 221 G HN 0.286 nan 8.290 nan 0.000 0.560 222 R N 0.443 120.941 120.500 -0.004 0.000 2.091 222 R HA 0.027 4.366 4.340 -0.002 0.000 0.238 222 R C 0.562 176.861 176.300 -0.001 0.000 1.136 222 R CA 1.577 57.672 56.100 -0.009 0.000 0.959 222 R CB -0.130 30.153 30.300 -0.029 0.000 0.856 222 R HN 0.423 nan 8.270 nan 0.000 0.437 223 K N -0.390 120.011 120.400 0.002 0.000 2.587 223 K HA 0.257 4.576 4.320 -0.002 0.000 0.276 223 K C -1.442 175.166 176.600 0.013 0.000 0.956 223 K CA -0.943 55.349 56.287 0.007 0.000 0.857 223 K CB 1.243 33.747 32.500 0.007 0.000 1.431 223 K HN -0.313 nan 8.250 nan 0.000 0.420 224 K N 2.454 122.861 120.400 0.011 0.000 2.276 224 K HA 0.302 4.621 4.320 -0.002 0.000 0.283 224 K C 0.168 176.781 176.600 0.022 0.000 1.044 224 K CA -0.224 56.070 56.287 0.011 0.000 0.944 224 K CB 0.791 33.288 32.500 -0.005 0.000 1.012 224 K HN 0.758 nan 8.250 nan 0.000 0.472 225 R N 1.401 121.920 120.500 0.031 0.000 2.774 225 R HA 0.501 4.840 4.340 -0.002 0.000 0.272 225 R C -2.946 173.382 176.300 0.047 0.000 1.000 225 R CA -2.310 53.818 56.100 0.045 0.000 0.906 225 R CB 0.288 30.619 30.300 0.051 0.000 1.227 225 R HN 0.179 nan 8.270 nan 0.000 0.468 226 P HA 0.038 nan 4.420 nan 0.000 0.265 226 P C -0.624 176.717 177.300 0.068 0.000 1.187 226 P CA 0.264 63.387 63.100 0.039 0.000 0.766 226 P CB 0.420 32.128 31.700 0.015 0.000 0.820 227 I N 2.508 123.116 120.570 0.064 0.000 2.378 227 I HA 0.282 4.451 4.170 -0.002 0.000 0.291 227 I C 0.251 176.385 176.117 0.028 0.000 0.992 227 I CA -0.645 60.693 61.300 0.064 0.000 1.154 227 I CB 1.183 39.240 38.000 0.097 0.000 1.315 227 I HN 0.418 nan 8.210 nan 0.000 0.448 228 H N 6.597 125.595 119.070 -0.120 0.000 2.476 228 H HA 0.600 5.155 4.556 -0.002 0.000 0.328 228 H C -1.470 173.831 175.328 -0.045 0.000 1.073 228 H CA -0.642 55.301 56.048 -0.174 0.000 1.229 228 H CB 1.438 30.967 29.762 -0.388 0.000 1.432 228 H HN 0.415 nan 8.280 nan 0.000 0.477 229 L N 4.386 125.372 121.223 -0.394 0.000 2.372 229 L HA 0.416 4.755 4.340 -0.002 0.000 0.274 229 L C -0.965 175.747 176.870 -0.264 0.000 0.988 229 L CA -0.135 54.590 54.840 -0.193 0.000 0.833 229 L CB 1.710 43.710 42.059 -0.098 0.000 1.236 229 L HN 0.577 nan 8.230 nan 0.000 0.410 230 S N 5.275 120.865 115.700 -0.184 0.000 2.543 230 S HA 0.420 4.889 4.470 -0.002 0.000 0.299 230 S C -0.712 173.724 174.600 -0.274 0.000 1.125 230 S CA -0.367 57.692 58.200 -0.234 0.000 1.098 230 S CB -0.466 62.477 63.200 -0.429 0.000 1.063 230 S HN 0.437 nan 8.310 nan 0.000 0.493 231 F N 4.045 123.850 119.950 -0.241 0.000 2.444 231 F HA 0.283 4.809 4.527 -0.002 0.000 0.360 231 F C 0.511 176.126 175.800 -0.309 0.000 1.106 231 F CA -0.898 56.969 58.000 -0.221 0.000 1.170 231 F CB 0.606 39.503 39.000 -0.173 0.000 1.113 231 F HN 0.378 nan 8.300 nan 0.000 0.521 232 D N 5.275 125.581 120.400 -0.157 0.000 2.359 232 D HA 0.056 4.695 4.640 -0.002 0.000 0.230 232 D C 0.907 177.250 176.300 0.071 0.000 1.118 232 D CA -0.030 53.811 54.000 -0.266 0.000 0.844 232 D CB 1.668 42.278 40.800 -0.317 0.000 1.059 232 D HN 0.445 nan 8.370 nan 0.000 0.493 233 V N 3.848 123.802 119.914 0.067 0.000 2.982 233 V HA -0.240 3.879 4.120 -0.002 0.000 0.265 233 V C 1.649 177.806 176.094 0.106 0.000 1.122 233 V CA 2.174 64.537 62.300 0.105 0.000 1.143 233 V CB -0.395 31.437 31.823 0.015 0.000 0.726 233 V HN 0.633 nan 8.190 nan 0.000 0.507 234 D N -0.251 120.193 120.400 0.074 0.000 2.347 234 D HA 0.003 4.642 4.640 -0.002 0.000 0.215 234 D C 1.696 178.021 176.300 0.042 0.000 0.976 234 D CA 1.115 55.159 54.000 0.074 0.000 0.884 234 D CB -0.361 40.506 40.800 0.112 0.000 0.915 234 D HN 0.393 nan 8.370 nan 0.000 0.526 235 G N 0.214 109.044 108.800 0.049 0.000 3.371 235 G HA2 0.291 4.250 3.960 -0.002 0.000 0.248 235 G HA3 0.291 4.250 3.960 -0.002 0.000 0.248 235 G C 0.392 175.355 174.900 0.106 0.000 1.161 235 G CA -0.379 44.738 45.100 0.028 0.000 0.796 235 G HN 0.206 nan 8.290 nan 0.000 0.539 236 L N -0.699 120.620 121.223 0.159 0.000 2.492 236 L HA 0.437 4.775 4.340 -0.002 0.000 0.263 236 L C -0.331 176.685 176.870 0.244 0.000 1.062 236 L CA -0.866 54.084 54.840 0.184 0.000 0.817 236 L CB 1.609 43.764 42.059 0.160 0.000 1.441 236 L HN 0.024 nan 8.230 nan 0.000 0.493 237 D N -0.084 120.585 120.400 0.449 0.000 2.256 237 D HA 0.153 4.792 4.640 -0.002 0.000 0.250 237 D C -1.944 174.524 176.300 0.281 0.000 1.093 237 D CA -1.606 52.620 54.000 0.376 0.000 0.882 237 D CB 2.303 43.359 40.800 0.427 0.000 1.185 237 D HN 0.147 nan 8.370 nan 0.000 0.437 238 P HA -0.136 nan 4.420 nan 0.000 0.220 238 P C 1.537 178.812 177.300 -0.043 0.000 1.144 238 P CA 0.436 63.569 63.100 0.054 0.000 0.800 238 P CB 0.383 32.104 31.700 0.036 0.000 0.772 239 V N -1.769 118.022 119.914 -0.205 0.000 2.469 239 V HA -0.246 3.873 4.120 -0.002 0.000 0.251 239 V C 1.808 177.651 176.094 -0.417 0.000 1.064 239 V CA 1.905 63.963 62.300 -0.403 0.000 1.066 239 V CB -0.996 30.394 31.823 -0.722 0.000 0.667 239 V HN 0.038 nan 8.190 nan 0.000 0.461 240 F N 0.376 120.358 119.950 0.053 0.000 2.164 240 F HA 0.061 4.587 4.527 -0.002 0.000 0.287 240 F C 1.720 177.557 175.800 0.063 0.000 1.086 240 F CA 1.129 59.174 58.000 0.076 0.000 1.249 240 F CB -0.902 38.175 39.000 0.129 0.000 1.059 240 F HN 0.143 nan 8.300 nan 0.000 0.490 241 T N -1.150 113.563 114.554 0.265 0.000 3.378 241 T HA 0.299 4.648 4.350 -0.002 0.000 0.359 241 T C -2.038 172.723 174.700 0.100 0.000 1.815 241 T CA -1.859 60.331 62.100 0.151 0.000 1.509 241 T CB 0.702 69.650 68.868 0.133 0.000 1.049 241 T HN -0.049 nan 8.240 nan 0.000 0.705 242 P HA 0.090 nan 4.420 nan 0.000 0.222 242 P C 0.848 178.173 177.300 0.042 0.000 1.153 242 P CA 0.309 63.434 63.100 0.042 0.000 0.798 242 P CB -0.009 31.702 31.700 0.018 0.000 0.796 243 A N 0.987 123.832 122.820 0.040 0.000 3.051 243 A HA 0.340 4.659 4.320 -0.002 0.000 0.257 243 A C 0.526 178.130 177.584 0.034 0.000 1.785 243 A CA 0.110 52.166 52.037 0.032 0.000 1.420 243 A CB -1.388 17.628 19.000 0.026 0.000 1.063 243 A HN 0.288 nan 8.150 nan 0.000 0.630 244 T N -3.753 110.826 114.554 0.042 0.000 2.888 244 T HA 0.619 4.968 4.350 -0.002 0.000 0.288 244 T C 1.195 175.922 174.700 0.046 0.000 1.063 244 T CA -0.018 62.110 62.100 0.046 0.000 1.010 244 T CB 1.566 70.474 68.868 0.067 0.000 1.214 244 T HN 0.278 nan 8.240 nan 0.000 0.533 245 G N 0.043 108.870 108.800 0.044 0.000 2.453 245 G HA2 0.266 4.225 3.960 -0.002 0.000 0.215 245 G HA3 0.266 4.225 3.960 -0.002 0.000 0.215 245 G C 0.270 175.220 174.900 0.083 0.000 1.147 245 G CA 0.210 45.333 45.100 0.039 0.000 0.802 245 G HN 0.824 nan 8.290 nan 0.000 0.535 246 T N 2.388 117.024 114.554 0.137 0.000 3.077 246 T HA 0.448 4.797 4.350 -0.002 0.000 0.359 246 T C -3.085 171.747 174.700 0.220 0.000 1.108 246 T CA -1.034 61.175 62.100 0.182 0.000 1.170 246 T CB 2.656 71.660 68.868 0.227 0.000 1.045 246 T HN 0.028 nan 8.240 nan 0.000 0.505 247 P HA 0.485 nan 4.420 nan 0.000 0.301 247 P C -0.350 177.023 177.300 0.121 0.000 1.348 247 P CA -0.613 62.563 63.100 0.125 0.000 0.826 247 P CB 1.489 33.241 31.700 0.086 0.000 0.945 248 V N 2.063 122.047 119.914 0.115 0.000 2.630 248 V HA 0.526 4.645 4.120 -0.002 0.000 0.305 248 V C 0.297 176.430 176.094 0.066 0.000 1.046 248 V CA -0.916 61.443 62.300 0.098 0.000 0.934 248 V CB 1.717 33.608 31.823 0.114 0.000 1.003 248 V HN 0.213 nan 8.190 nan 0.000 0.451 249 V N 2.717 122.664 119.914 0.056 0.000 2.904 249 V HA 0.701 4.819 4.120 -0.002 0.000 0.305 249 V C 1.345 177.468 176.094 0.049 0.000 1.067 249 V CA 0.860 63.188 62.300 0.047 0.000 1.044 249 V CB 0.942 32.784 31.823 0.033 0.000 1.050 249 V HN 1.778 nan 8.190 nan 0.000 0.475 250 G N 2.504 111.336 108.800 0.054 0.000 2.248 250 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.263 250 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.263 250 G C 0.360 175.302 174.900 0.069 0.000 1.082 250 G CA 0.144 45.280 45.100 0.059 0.000 0.863 250 G HN 1.317 nan 8.290 nan 0.000 0.495 251 G N -1.134 107.722 108.800 0.094 0.000 2.630 251 G HA2 0.723 4.682 3.960 -0.002 0.000 0.223 251 G HA3 0.723 4.682 3.960 -0.002 0.000 0.223 251 G C 0.719 175.685 174.900 0.109 0.000 1.434 251 G CA -0.811 44.344 45.100 0.091 0.000 1.057 251 G HN 0.643 nan 8.290 nan 0.000 0.570 252 L N -0.015 121.266 121.223 0.096 0.000 2.468 252 L HA 0.346 4.684 4.340 -0.002 0.000 0.253 252 L C 1.047 177.969 176.870 0.087 0.000 1.237 252 L CA -0.263 54.621 54.840 0.073 0.000 0.823 252 L CB 0.796 42.892 42.059 0.061 0.000 1.124 252 L HN 0.622 nan 8.230 nan 0.000 0.504 253 S N -1.599 114.092 115.700 -0.015 0.000 2.726 253 S HA 0.245 4.714 4.470 -0.002 0.000 0.308 253 S C 0.494 174.784 174.600 -0.516 0.000 1.115 253 S CA -0.691 57.387 58.200 -0.204 0.000 0.965 253 S CB 0.807 63.999 63.200 -0.014 0.000 1.145 253 S HN 0.547 nan 8.310 nan 0.000 0.532 254 Y N 1.298 120.797 120.300 -1.335 0.000 2.207 254 Y HA -0.130 4.419 4.550 -0.002 0.000 0.287 254 Y C 2.496 178.186 175.900 -0.349 0.000 1.156 254 Y CA 1.827 59.431 58.100 -0.828 0.000 1.182 254 Y CB -0.223 37.765 38.460 -0.787 0.000 0.979 254 Y HN 0.668 nan 8.280 nan 0.000 0.521 255 R N 0.017 120.519 120.500 0.003 0.000 2.075 255 R HA -0.146 4.193 4.340 -0.002 0.000 0.232 255 R C 2.236 178.530 176.300 -0.010 0.000 1.126 255 R CA 1.777 57.904 56.100 0.045 0.000 0.963 255 R CB -0.232 30.101 30.300 0.055 0.000 0.858 255 R HN 0.473 nan 8.270 nan 0.000 0.435 256 E N -0.553 119.623 120.200 -0.040 0.000 2.047 256 E HA -0.118 4.231 4.350 -0.002 0.000 0.191 256 E C 2.080 178.706 176.600 0.043 0.000 0.987 256 E CA 1.044 57.449 56.400 0.008 0.000 0.799 256 E CB -0.193 29.503 29.700 -0.006 0.000 0.752 256 E HN 0.470 nan 8.360 nan 0.000 0.449 257 G N 1.648 110.425 108.800 -0.039 0.000 2.514 257 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.217 257 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.217 257 G C 1.573 176.445 174.900 -0.046 0.000 1.198 257 G CA 0.841 45.952 45.100 0.019 0.000 0.780 257 G HN 0.106 nan 8.290 nan 0.000 0.565 258 L N -1.009 120.092 121.223 -0.203 0.000 2.043 258 L HA -0.171 4.168 4.340 -0.002 0.000 0.212 258 L C 2.627 179.481 176.870 -0.027 0.000 1.075 258 L CA 1.605 56.341 54.840 -0.173 0.000 0.752 258 L CB -0.531 41.406 42.059 -0.204 0.000 0.891 258 L HN 0.338 nan 8.230 nan 0.000 0.432 259 Y N 0.429 120.693 120.300 -0.060 0.000 2.333 259 Y HA -0.232 4.317 4.550 -0.002 0.000 0.290 259 Y C 2.282 178.194 175.900 0.022 0.000 1.144 259 Y CA 1.301 59.392 58.100 -0.014 0.000 1.228 259 Y CB -0.070 38.383 38.460 -0.013 0.000 0.985 259 Y HN 0.073 nan 8.280 nan 0.000 0.542 260 I N -0.700 119.926 120.570 0.093 0.000 2.233 260 I HA -0.285 3.884 4.170 -0.002 0.000 0.243 260 I C 2.537 178.677 176.117 0.038 0.000 1.093 260 I CA 1.743 63.090 61.300 0.079 0.000 1.380 260 I CB -0.719 37.376 38.000 0.157 0.000 1.067 260 I HN 0.300 nan 8.210 nan 0.000 0.413 261 T N -1.377 113.190 114.554 0.022 0.000 2.788 261 T HA -0.164 4.185 4.350 -0.002 0.000 0.268 261 T C 1.560 176.232 174.700 -0.046 0.000 1.044 261 T CA 1.281 63.360 62.100 -0.035 0.000 1.139 261 T CB -0.532 68.257 68.868 -0.131 0.000 0.867 261 T HN 0.424 nan 8.240 nan 0.000 0.454 262 E N 0.858 121.005 120.200 -0.090 0.000 2.204 262 E HA -0.084 4.264 4.350 -0.002 0.000 0.194 262 E C 2.407 179.001 176.600 -0.009 0.000 0.989 262 E CA 0.820 57.175 56.400 -0.074 0.000 0.824 262 E CB -0.038 29.583 29.700 -0.133 0.000 0.756 262 E HN 0.510 nan 8.360 nan 0.000 0.477 263 E N 0.820 120.959 120.200 -0.102 0.000 2.051 263 E HA -0.073 4.276 4.350 -0.002 0.000 0.189 263 E C 2.181 178.794 176.600 0.022 0.000 0.979 263 E CA 0.393 56.755 56.400 -0.064 0.000 0.803 263 E CB -0.018 29.650 29.700 -0.054 0.000 0.761 263 E HN 0.203 nan 8.360 nan 0.000 0.451 264 I N 0.917 121.560 120.570 0.123 0.000 2.226 264 I HA -0.267 3.902 4.170 -0.002 0.000 0.245 264 I C 2.409 178.529 176.117 0.005 0.000 1.100 264 I CA 1.013 62.394 61.300 0.134 0.000 1.374 264 I CB -0.865 37.226 38.000 0.152 0.000 1.057 264 I HN 0.133 nan 8.210 nan 0.000 0.413 265 Y N 2.158 122.409 120.300 -0.082 0.000 2.070 265 Y HA -0.319 4.230 4.550 -0.002 0.000 0.280 265 Y C 2.685 178.554 175.900 -0.051 0.000 1.148 265 Y CA 2.259 60.314 58.100 -0.075 0.000 1.125 265 Y CB -0.537 37.870 38.460 -0.088 0.000 0.975 265 Y HN -0.027 nan 8.280 nan 0.000 0.492 266 K N -0.355 120.022 120.400 -0.039 0.000 2.228 266 K HA -0.217 4.102 4.320 -0.002 0.000 0.205 266 K C 2.015 178.468 176.600 -0.246 0.000 1.045 266 K CA 1.883 58.099 56.287 -0.119 0.000 0.931 266 K CB -0.359 32.144 32.500 0.005 0.000 0.727 266 K HN 0.703 nan 8.250 nan 0.000 0.458 267 T N -3.553 110.827 114.554 -0.291 0.000 2.857 267 T HA -0.008 4.341 4.350 -0.002 0.000 0.266 267 T C 1.468 176.024 174.700 -0.239 0.000 1.048 267 T CA 1.230 63.137 62.100 -0.321 0.000 1.139 267 T CB -0.240 68.364 68.868 -0.441 0.000 0.874 267 T HN 0.365 nan 8.240 nan 0.000 0.455 268 G N 0.904 109.552 108.800 -0.253 0.000 2.141 268 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.242 268 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.242 268 G C 0.485 175.324 174.900 -0.101 0.000 0.982 268 G CA 0.326 45.309 45.100 -0.195 0.000 0.662 268 G HN 0.599 nan 8.290 nan 0.000 0.527 269 L N -0.315 120.855 121.223 -0.087 0.000 2.808 269 L HA 0.455 4.794 4.340 -0.002 0.000 0.246 269 L C 1.101 177.973 176.870 0.003 0.000 1.153 269 L CA -0.424 54.395 54.840 -0.035 0.000 0.956 269 L CB 0.632 42.674 42.059 -0.029 0.000 1.270 269 L HN 0.264 nan 8.230 nan 0.000 0.528 270 L N 0.694 121.921 121.223 0.008 0.000 2.485 270 L HA 0.088 4.427 4.340 -0.002 0.000 0.279 270 L C 1.090 178.014 176.870 0.090 0.000 1.124 270 L CA 0.711 55.576 54.840 0.042 0.000 0.888 270 L CB 0.617 42.684 42.059 0.014 0.000 1.217 270 L HN 0.155 nan 8.230 nan 0.000 0.464 271 S N 2.185 117.961 115.700 0.127 0.000 2.559 271 S HA 0.585 5.054 4.470 -0.002 0.000 0.226 271 S C 0.570 175.361 174.600 0.320 0.000 1.000 271 S CA 0.064 58.359 58.200 0.157 0.000 0.948 271 S CB 0.415 63.627 63.200 0.022 0.000 0.870 271 S HN 0.860 nan 8.310 nan 0.000 0.497 272 G N 1.418 110.387 108.800 0.282 0.000 2.768 272 G HA2 0.544 4.503 3.960 -0.002 0.000 0.297 272 G HA3 0.544 4.503 3.960 -0.002 0.000 0.297 272 G C -1.898 172.911 174.900 -0.151 0.000 1.430 272 G CA -0.514 44.725 45.100 0.232 0.000 1.030 272 G HN 0.271 nan 8.290 nan 0.000 0.553 273 L N 1.098 122.257 121.223 -0.107 0.000 2.466 273 L HA 0.753 5.092 4.340 -0.002 0.000 0.258 273 L C -1.803 175.018 176.870 -0.082 0.000 0.973 273 L CA -0.761 53.978 54.840 -0.167 0.000 0.826 273 L CB 2.486 44.514 42.059 -0.052 0.000 1.372 273 L HN 0.521 nan 8.230 nan 0.000 0.409 274 D N 5.393 125.738 120.400 -0.092 0.000 2.629 274 D HA 0.394 5.033 4.640 -0.002 0.000 0.250 274 D C -0.085 176.205 176.300 -0.016 0.000 1.126 274 D CA -0.232 53.759 54.000 -0.015 0.000 0.852 274 D CB 2.840 43.652 40.800 0.020 0.000 1.335 274 D HN 0.367 nan 8.370 nan 0.000 0.518 275 I N 2.961 123.524 120.570 -0.012 0.000 2.448 275 I HA 0.151 4.320 4.170 -0.002 0.000 0.284 275 I C 0.304 176.396 176.117 -0.042 0.000 1.135 275 I CA -0.187 61.093 61.300 -0.033 0.000 1.207 275 I CB -0.087 37.887 38.000 -0.043 0.000 1.548 275 I HN 0.215 nan 8.210 nan 0.000 0.543 276 M N 3.250 122.796 119.600 -0.091 0.000 2.247 276 M HA 0.216 4.694 4.480 -0.002 0.000 0.326 276 M C 1.113 177.339 176.300 -0.124 0.000 1.134 276 M CA 0.395 55.619 55.300 -0.127 0.000 1.136 276 M CB 0.707 33.136 32.600 -0.285 0.000 1.454 276 M HN 0.333 nan 8.290 nan 0.000 0.467 277 E N -1.376 118.783 120.200 -0.067 0.000 4.129 277 E HA -0.132 4.217 4.350 -0.002 0.000 0.354 277 E C -0.591 176.002 176.600 -0.013 0.000 0.673 277 E CA 0.364 56.742 56.400 -0.037 0.000 1.347 277 E CB -1.862 27.815 29.700 -0.038 0.000 1.722 277 E HN 0.551 nan 8.360 nan 0.000 0.410 278 V N 2.669 122.578 119.914 -0.009 0.000 2.450 278 V HA 0.058 4.177 4.120 -0.002 0.000 0.281 278 V C 0.805 176.902 176.094 0.006 0.000 1.019 278 V CA 0.306 62.607 62.300 0.002 0.000 1.062 278 V CB 0.604 32.427 31.823 0.000 0.000 0.979 278 V HN 0.135 nan 8.190 nan 0.000 0.477 279 N N 7.495 126.200 118.700 0.008 0.000 2.558 279 N HA 0.354 5.093 4.740 -0.002 0.000 0.242 279 N C -2.352 173.164 175.510 0.010 0.000 0.979 279 N CA -2.055 50.999 53.050 0.006 0.000 0.931 279 N CB 2.201 40.689 38.487 0.001 0.000 1.122 279 N HN 0.261 nan 8.380 nan 0.000 0.508 280 P HA 0.122 nan 4.420 nan 0.000 0.263 280 P C 0.009 177.314 177.300 0.010 0.000 1.386 280 P CA 0.651 63.758 63.100 0.012 0.000 0.797 280 P CB 0.020 31.728 31.700 0.012 0.000 1.381 281 T N -5.798 108.761 114.554 0.008 0.000 3.192 281 T HA 0.205 4.554 4.350 -0.002 0.000 0.295 281 T C 0.765 175.470 174.700 0.007 0.000 0.947 281 T CA -0.099 62.005 62.100 0.007 0.000 0.916 281 T CB -0.128 68.742 68.868 0.004 0.000 1.169 281 T HN -0.056 nan 8.240 nan 0.000 0.540 282 L N 1.627 122.856 121.223 0.010 0.000 2.808 282 L HA 0.437 4.776 4.340 -0.002 0.000 0.246 282 L C 0.976 177.855 176.870 0.015 0.000 1.153 282 L CA 0.191 55.039 54.840 0.013 0.000 0.956 282 L CB 0.152 42.220 42.059 0.016 0.000 1.270 282 L HN 0.462 nan 8.230 nan 0.000 0.528 283 G N 1.350 110.158 108.800 0.013 0.000 2.428 283 G HA2 0.228 4.187 3.960 -0.002 0.000 0.320 283 G HA3 0.228 4.187 3.960 -0.002 0.000 0.320 283 G C 0.110 175.015 174.900 0.009 0.000 1.098 283 G CA -0.379 44.729 45.100 0.013 0.000 0.984 283 G HN -0.089 nan 8.290 nan 0.000 0.444 284 K N 2.867 123.271 120.400 0.007 0.000 2.419 284 K HA 0.257 4.576 4.320 -0.002 0.000 0.282 284 K C 0.877 177.478 176.600 0.003 0.000 1.056 284 K CA 0.697 56.986 56.287 0.004 0.000 1.035 284 K CB -0.051 32.451 32.500 0.003 0.000 0.921 284 K HN 1.242 nan 8.250 nan 0.000 0.472 285 T N 0.251 114.807 114.554 0.003 0.000 0.541 285 T HA -0.088 4.261 4.350 -0.002 0.000 0.774 285 T C -2.233 172.470 174.700 0.004 0.000 0.992 285 T CA -0.438 61.664 62.100 0.002 0.000 4.077 285 T CB -1.029 67.838 68.868 -0.001 0.000 2.303 285 T HN 0.348 nan 8.240 nan 0.000 0.398 286 P HA 0.013 nan 4.420 nan 0.000 0.215 286 P C 1.575 178.879 177.300 0.006 0.000 1.157 286 P CA 1.747 64.850 63.100 0.006 0.000 0.863 286 P CB -0.085 31.618 31.700 0.004 0.000 0.787 287 E N 0.005 120.207 120.200 0.003 0.000 2.086 287 E HA -0.236 4.113 4.350 -0.002 0.000 0.200 287 E C 1.957 178.560 176.600 0.006 0.000 1.012 287 E CA 1.391 57.792 56.400 0.002 0.000 0.812 287 E CB -0.864 28.834 29.700 -0.003 0.000 0.743 287 E HN 0.407 nan 8.360 nan 0.000 0.453 288 E N 0.183 120.386 120.200 0.005 0.000 2.077 288 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 288 E C 2.216 178.827 176.600 0.018 0.000 0.989 288 E CA 1.468 57.873 56.400 0.008 0.000 0.800 288 E CB -0.057 29.646 29.700 0.005 0.000 0.746 288 E HN 0.145 nan 8.360 nan 0.000 0.452 289 V N 1.178 121.101 119.914 0.016 0.000 2.307 289 V HA -0.215 3.904 4.120 -0.002 0.000 0.245 289 V C 2.340 178.448 176.094 0.022 0.000 1.045 289 V CA 2.086 64.397 62.300 0.019 0.000 1.024 289 V CB -0.865 30.967 31.823 0.015 0.000 0.651 289 V HN 0.286 nan 8.190 nan 0.000 0.449 290 T N -0.329 114.236 114.554 0.019 0.000 2.849 290 T HA -0.244 4.105 4.350 -0.002 0.000 0.270 290 T C 1.982 176.700 174.700 0.030 0.000 1.066 290 T CA 1.792 63.904 62.100 0.020 0.000 1.130 290 T CB -0.232 68.644 68.868 0.014 0.000 0.864 290 T HN 0.431 nan 8.240 nan 0.000 0.481 291 R N 0.553 121.074 120.500 0.036 0.000 2.075 291 R HA -0.039 4.299 4.340 -0.002 0.000 0.226 291 R C 2.433 178.784 176.300 0.084 0.000 1.114 291 R CA 1.402 57.537 56.100 0.058 0.000 0.972 291 R CB -0.369 29.961 30.300 0.050 0.000 0.869 291 R HN 0.241 nan 8.270 nan 0.000 0.437 292 T N 0.432 115.026 114.554 0.066 0.000 2.701 292 T HA -0.099 4.250 4.350 -0.002 0.000 0.263 292 T C 1.845 176.569 174.700 0.041 0.000 1.040 292 T CA 1.540 63.678 62.100 0.063 0.000 1.147 292 T CB -0.246 68.650 68.868 0.046 0.000 0.865 292 T HN 0.012 nan 8.240 nan 0.000 0.426 293 V N 2.208 122.140 119.914 0.030 0.000 2.287 293 V HA -0.227 3.892 4.120 -0.002 0.000 0.248 293 V C 2.364 178.470 176.094 0.020 0.000 1.053 293 V CA 1.903 64.213 62.300 0.017 0.000 1.027 293 V CB -0.860 30.973 31.823 0.017 0.000 0.646 293 V HN 0.420 nan 8.190 nan 0.000 0.447 294 N N -0.222 118.501 118.700 0.039 0.000 2.166 294 N HA -0.168 4.571 4.740 -0.002 0.000 0.186 294 N C 1.932 177.491 175.510 0.081 0.000 1.019 294 N CA 1.857 54.939 53.050 0.053 0.000 0.856 294 N CB -0.325 38.198 38.487 0.060 0.000 0.993 294 N HN 0.563 nan 8.380 nan 0.000 0.426 295 T N -1.515 113.105 114.554 0.110 0.000 3.067 295 T HA 0.227 4.576 4.350 -0.002 0.000 0.261 295 T C 1.695 176.344 174.700 -0.085 0.000 1.110 295 T CA 0.790 62.963 62.100 0.121 0.000 1.113 295 T CB -0.171 68.868 68.868 0.285 0.000 0.917 295 T HN 0.179 nan 8.240 nan 0.000 0.499 296 A N 0.854 123.630 122.820 -0.073 0.000 1.873 296 A HA 0.098 4.417 4.320 -0.002 0.000 0.215 296 A C 2.505 179.994 177.584 -0.158 0.000 1.186 296 A CA 1.592 53.542 52.037 -0.144 0.000 0.616 296 A CB -0.999 17.952 19.000 -0.081 0.000 0.823 296 A HN 0.423 nan 8.150 nan 0.000 0.442 297 V N 1.237 121.101 119.914 -0.084 0.000 2.407 297 V HA -0.146 3.973 4.120 -0.002 0.000 0.248 297 V C -0.133 175.909 176.094 -0.087 0.000 1.055 297 V CA 2.360 64.621 62.300 -0.064 0.000 1.049 297 V CB -1.387 30.424 31.823 -0.019 0.000 0.662 297 V HN 0.534 nan 8.190 nan 0.000 0.455 298 P HA -0.076 nan 4.420 nan 0.000 0.225 298 P C 1.854 179.016 177.300 -0.231 0.000 1.156 298 P CA 1.151 64.178 63.100 -0.123 0.000 0.787 298 P CB 0.132 31.788 31.700 -0.072 0.000 0.802 299 L N -0.382 120.646 121.223 -0.326 0.000 2.056 299 L HA -0.097 4.242 4.340 -0.002 0.000 0.207 299 L C 2.567 179.229 176.870 -0.346 0.000 1.078 299 L CA 1.964 56.544 54.840 -0.433 0.000 0.749 299 L CB -1.605 40.038 42.059 -0.692 0.000 0.901 299 L HN 0.035 nan 8.230 nan 0.000 0.433 300 T N 0.624 115.022 114.554 -0.259 0.000 2.622 300 T HA -0.201 4.148 4.350 -0.002 0.000 0.266 300 T C 1.990 176.579 174.700 -0.184 0.000 1.047 300 T CA 1.295 63.285 62.100 -0.184 0.000 1.159 300 T CB -0.509 68.345 68.868 -0.024 0.000 0.863 300 T HN 0.166 nan 8.240 nan 0.000 0.422 301 L N 1.066 122.246 121.223 -0.071 0.000 2.079 301 L HA -0.131 4.207 4.340 -0.002 0.000 0.210 301 L C 2.925 179.713 176.870 -0.137 0.000 1.081 301 L CA 1.155 55.982 54.840 -0.021 0.000 0.752 301 L CB -0.673 41.375 42.059 -0.018 0.000 0.896 301 L HN 0.293 nan 8.230 nan 0.000 0.433 302 S N -0.763 114.810 115.700 -0.212 0.000 2.382 302 S HA -0.191 4.278 4.470 -0.002 0.000 0.228 302 S C 2.010 176.429 174.600 -0.303 0.000 1.027 302 S CA 1.421 59.473 58.200 -0.247 0.000 0.991 302 S CB -0.299 62.763 63.200 -0.230 0.000 0.823 302 S HN 0.561 nan 8.310 nan 0.000 0.469 303 C N 0.787 119.846 119.300 -0.402 0.000 2.449 303 C HA 0.172 4.631 4.460 -0.002 0.000 0.283 303 C C 1.209 175.899 174.990 -0.500 0.000 1.453 303 C CA -0.064 58.657 59.018 -0.496 0.000 1.779 303 C CB -1.854 25.374 27.740 -0.853 0.000 1.779 303 C HN 0.598 nan 8.230 nan 0.000 0.546 304 F N 0.203 120.135 119.950 -0.029 0.000 2.668 304 F HA 0.450 4.976 4.527 -0.002 0.000 0.301 304 F C 1.581 177.439 175.800 0.096 0.000 1.106 304 F CA 0.315 58.301 58.000 -0.024 0.000 1.289 304 F CB -0.367 38.476 39.000 -0.262 0.000 1.006 304 F HN 0.245 nan 8.300 nan 0.000 0.535 305 G N -0.635 107.947 108.800 -0.362 0.000 2.617 305 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.197 305 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.197 305 G C 0.408 175.047 174.900 -0.435 0.000 1.017 305 G CA -0.373 44.404 45.100 -0.538 0.000 0.713 305 G HN 0.110 nan 8.290 nan 0.000 0.481 306 T N 3.477 117.878 114.554 -0.256 0.000 2.829 306 T HA 0.445 4.794 4.350 -0.002 0.000 0.293 306 T C 0.468 175.047 174.700 -0.202 0.000 0.970 306 T CA 0.742 62.742 62.100 -0.168 0.000 1.168 306 T CB 0.878 69.684 68.868 -0.103 0.000 0.911 306 T HN 0.461 nan 8.240 nan 0.000 0.535 307 K N 2.883 123.200 120.400 -0.139 0.000 2.296 307 K HA 0.743 5.062 4.320 -0.002 0.000 0.243 307 K C -0.025 176.546 176.600 -0.049 0.000 1.082 307 K CA -1.138 55.086 56.287 -0.104 0.000 0.929 307 K CB 1.395 33.845 32.500 -0.083 0.000 1.353 307 K HN 0.368 nan 8.250 nan 0.000 0.536 308 R N 0.000 120.487 120.500 -0.022 0.000 2.786 308 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 308 R CA 0.000 56.100 56.100 0.000 0.000 0.921 308 R CB 0.000 30.311 30.300 0.018 0.000 0.687 308 R HN 0.000 nan 8.270 nan 0.000 0.535