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 2r3e_1_A DATA FIRST_RESID 2 DATA SEQUENCE RYLSKDILEE VITQRPSDSY KSNFGRVVLI GGNRQYGGAI IXSTEACINS DATA SEQUENCE GAGLTTVITD VKNHGPLHAR CPEAXVVGFE ETVLLTNVVE QADVILIGPG DATA SEQUENCE LGLDATAQQI LKXVLAQHQK QQWLIIDGSA ITLFSQGNFS LTYPEKVVFT DATA SEQUENCE PHQXEWQRLS HLPIEQQTLA NNQRQQAKLG STIVLKSHRT TIFHAGEPFQ DATA SEQUENCE NTGGNPGXAT GGTGDTLAGI IAGFLAQFKP TIETIAGAVY LHSLIGDDLA DATA SEQUENCE KTDYVVLPTK ISQALPTYXK KYAQP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.196 176.300 -0.174 0.000 0.893 2 R CA 0.000 56.020 56.100 -0.133 0.000 0.921 2 R CB 0.000 30.259 30.300 -0.069 0.000 0.687 3 Y N 4.596 124.889 120.300 -0.012 0.000 2.393 3 Y HA 0.263 4.813 4.550 -0.000 0.000 0.338 3 Y C 0.733 176.616 175.900 -0.029 0.000 1.029 3 Y CA -0.174 57.920 58.100 -0.010 0.000 1.239 3 Y CB 0.890 39.341 38.460 -0.015 0.000 1.170 3 Y HN 0.324 nan 8.280 nan 0.000 0.515 4 L N 4.261 125.515 121.223 0.051 0.000 2.426 4 L HA 0.300 4.639 4.340 -0.000 0.000 0.271 4 L C 0.436 177.145 176.870 -0.269 0.000 1.169 4 L CA 0.100 54.864 54.840 -0.127 0.000 0.836 4 L CB 0.506 42.502 42.059 -0.106 0.000 1.112 4 L HN 0.787 nan 8.230 nan 0.000 0.465 5 S N 0.848 116.196 115.700 -0.588 0.000 2.705 5 S HA 0.288 4.758 4.470 -0.000 0.000 0.280 5 S C 0.357 174.449 174.600 -0.846 0.000 1.174 5 S CA -0.756 57.092 58.200 -0.586 0.000 0.823 5 S CB 1.542 64.631 63.200 -0.185 0.000 1.162 5 S HN 0.703 nan 8.310 nan 0.000 0.487 6 K N 0.515 120.678 120.400 -0.395 0.000 2.281 6 K HA -0.200 4.120 4.320 -0.000 0.000 0.203 6 K C 1.144 177.605 176.600 -0.233 0.000 1.046 6 K CA 2.192 58.317 56.287 -0.269 0.000 0.938 6 K CB -0.882 31.621 32.500 0.005 0.000 0.737 6 K HN 0.703 nan 8.250 nan 0.000 0.458 7 D N 1.632 121.922 120.400 -0.184 0.000 2.221 7 D HA -0.220 4.420 4.640 -0.000 0.000 0.204 7 D C 1.851 178.059 176.300 -0.153 0.000 0.982 7 D CA 0.819 54.750 54.000 -0.116 0.000 0.857 7 D CB -0.289 40.465 40.800 -0.076 0.000 0.934 7 D HN 0.362 nan 8.370 nan 0.000 0.475 8 I N 0.171 120.588 120.570 -0.256 0.000 2.361 8 I HA -0.155 4.015 4.170 -0.000 0.000 0.251 8 I C 2.245 178.245 176.117 -0.195 0.000 1.133 8 I CA 0.902 62.060 61.300 -0.237 0.000 1.413 8 I CB -0.122 37.686 38.000 -0.320 0.000 1.073 8 I HN 0.010 nan 8.210 nan 0.000 0.424 9 L N -0.367 120.733 121.223 -0.204 0.000 2.072 9 L HA -0.142 4.198 4.340 -0.000 0.000 0.205 9 L C 2.307 179.128 176.870 -0.082 0.000 1.079 9 L CA 1.247 56.002 54.840 -0.140 0.000 0.752 9 L CB -0.746 41.148 42.059 -0.274 0.000 0.906 9 L HN 0.228 nan 8.230 nan 0.000 0.436 10 E N -0.035 120.145 120.200 -0.034 0.000 2.204 10 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 10 E C 1.981 178.545 176.600 -0.060 0.000 0.989 10 E CA 0.904 57.307 56.400 0.004 0.000 0.824 10 E CB 0.042 29.766 29.700 0.040 0.000 0.756 10 E HN 0.464 nan 8.360 nan 0.000 0.477 11 E N 0.567 120.714 120.200 -0.088 0.000 2.072 11 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 11 E C 1.929 178.439 176.600 -0.149 0.000 0.982 11 E CA 0.919 57.263 56.400 -0.094 0.000 0.803 11 E CB 0.330 29.981 29.700 -0.081 0.000 0.755 11 E HN 0.051 nan 8.360 nan 0.000 0.453 12 V N 1.091 120.867 119.914 -0.229 0.000 2.500 12 V HA 0.007 4.127 4.120 -0.000 0.000 0.243 12 V C 1.248 176.879 176.094 -0.772 0.000 1.039 12 V CA 0.660 62.729 62.300 -0.385 0.000 1.053 12 V CB 0.072 31.700 31.823 -0.326 0.000 0.695 12 V HN 0.201 nan 8.190 nan 0.000 0.463 13 I N 2.420 122.577 120.570 -0.688 0.000 2.278 13 I HA 0.152 4.322 4.170 -0.000 0.000 0.296 13 I C 0.549 176.467 176.117 -0.332 0.000 1.121 13 I CA 0.033 60.834 61.300 -0.832 0.000 1.267 13 I CB 0.457 38.193 38.000 -0.441 0.000 1.447 13 I HN 0.281 nan 8.210 nan 0.000 0.509 14 T N 2.020 116.453 114.554 -0.200 0.000 2.909 14 T HA 0.325 4.674 4.350 -0.000 0.000 0.286 14 T C -0.075 174.662 174.700 0.063 0.000 1.002 14 T CA -0.881 61.216 62.100 -0.006 0.000 1.074 14 T CB 1.249 70.154 68.868 0.061 0.000 0.984 14 T HN 0.446 nan 8.240 nan 0.000 0.495 15 Q N 1.620 121.440 119.800 0.034 0.000 2.300 15 Q HA 0.144 4.483 4.340 -0.000 0.000 0.280 15 Q C 0.313 176.350 176.000 0.062 0.000 1.033 15 Q CA 0.046 55.870 55.803 0.034 0.000 0.903 15 Q CB 0.577 29.324 28.738 0.015 0.000 1.195 15 Q HN 0.482 nan 8.270 nan 0.000 0.386 16 R N 3.695 124.232 120.500 0.062 0.000 2.590 16 R HA 0.135 4.475 4.340 -0.000 0.000 0.274 16 R C -2.076 174.274 176.300 0.083 0.000 1.061 16 R CA -1.467 54.705 56.100 0.120 0.000 1.081 16 R CB -0.380 29.982 30.300 0.103 0.000 0.984 16 R HN 0.420 nan 8.270 nan 0.000 0.448 17 P HA 0.040 nan 4.420 nan 0.000 0.268 17 P C 0.120 177.429 177.300 0.015 0.000 1.205 17 P CA 0.005 63.116 63.100 0.018 0.000 0.771 17 P CB 0.808 32.491 31.700 -0.028 0.000 0.858 18 S N 0.492 116.196 115.700 0.008 0.000 2.392 18 S HA -0.193 4.277 4.470 -0.000 0.000 0.232 18 S C 1.224 175.829 174.600 0.009 0.000 1.041 18 S CA 2.007 60.215 58.200 0.013 0.000 1.026 18 S CB -1.134 62.073 63.200 0.012 0.000 0.845 18 S HN 0.805 nan 8.310 nan 0.000 0.465 19 D N 1.502 121.889 120.400 -0.023 0.000 2.973 19 D HA 0.595 5.235 4.640 -0.000 0.000 0.263 19 D C -0.257 175.881 176.300 -0.270 0.000 1.266 19 D CA -0.346 53.634 54.000 -0.034 0.000 0.975 19 D CB 0.046 40.859 40.800 0.021 0.000 1.032 19 D HN 0.272 nan 8.370 nan 0.000 0.510 20 S N -0.117 115.434 115.700 -0.247 0.000 2.549 20 S HA 0.789 5.258 4.470 -0.000 0.000 0.297 20 S C -0.851 173.525 174.600 -0.373 0.000 1.115 20 S CA -0.603 57.298 58.200 -0.498 0.000 1.059 20 S CB 0.829 64.009 63.200 -0.033 0.000 1.046 20 S HN 0.524 nan 8.310 nan 0.000 0.506 21 Y N -0.111 120.128 120.300 -0.100 0.000 2.598 21 Y HA 0.532 5.082 4.550 -0.000 0.000 0.340 21 Y C 1.323 177.196 175.900 -0.045 0.000 1.038 21 Y CA -1.574 56.508 58.100 -0.031 0.000 1.100 21 Y CB 0.537 38.965 38.460 -0.054 0.000 1.281 21 Y HN 0.444 nan 8.280 nan 0.000 0.488 22 K N 0.110 120.642 120.400 0.220 0.000 2.034 22 K HA -0.218 4.102 4.320 -0.000 0.000 0.214 22 K C 2.070 178.735 176.600 0.109 0.000 1.051 22 K CA 2.207 58.624 56.287 0.217 0.000 0.931 22 K CB -0.240 32.345 32.500 0.141 0.000 0.715 22 K HN 0.706 nan 8.250 nan 0.000 0.446 23 S N 0.865 116.594 115.700 0.049 0.000 2.402 23 S HA -0.096 4.373 4.470 -0.000 0.000 0.229 23 S C 1.351 175.892 174.600 -0.099 0.000 1.021 23 S CA 1.207 59.410 58.200 0.003 0.000 0.974 23 S CB -0.284 62.929 63.200 0.021 0.000 0.800 23 S HN 0.304 nan 8.310 nan 0.000 0.484 24 N N 0.980 119.519 118.700 -0.268 0.000 2.258 24 N HA -0.102 4.638 4.740 -0.000 0.000 0.187 24 N C 0.532 175.704 175.510 -0.563 0.000 1.012 24 N CA 1.161 53.891 53.050 -0.533 0.000 0.870 24 N CB -0.397 37.497 38.487 -0.988 0.000 0.977 24 N HN 0.423 nan 8.380 nan 0.000 0.434 25 F N -0.017 119.886 119.950 -0.078 0.000 2.645 25 F HA 0.426 4.952 4.527 -0.000 0.000 0.300 25 F C 1.429 177.166 175.800 -0.105 0.000 1.115 25 F CA -0.275 57.650 58.000 -0.126 0.000 1.355 25 F CB -0.358 38.562 39.000 -0.133 0.000 1.026 25 F HN 0.005 nan 8.300 nan 0.000 0.536 26 G N 1.276 110.098 108.800 0.036 0.000 2.721 26 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.686 26 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.686 26 G C -0.618 174.304 174.900 0.035 0.000 1.236 26 G CA -1.178 43.938 45.100 0.026 0.000 0.786 26 G HN 0.285 nan 8.290 nan 0.000 0.616 27 R N 0.115 120.634 120.500 0.032 0.000 2.265 27 R HA 0.565 4.905 4.340 -0.000 0.000 0.328 27 R C -0.161 176.159 176.300 0.033 0.000 0.969 27 R CA -0.770 55.348 56.100 0.030 0.000 0.832 27 R CB 1.952 32.267 30.300 0.025 0.000 1.139 27 R HN 0.419 nan 8.270 nan 0.000 0.457 28 V N 4.051 123.980 119.914 0.025 0.000 2.459 28 V HA 0.372 4.492 4.120 -0.000 0.000 0.295 28 V C -0.141 175.963 176.094 0.016 0.000 1.029 28 V CA -0.840 61.473 62.300 0.022 0.000 0.874 28 V CB 2.041 33.871 31.823 0.013 0.000 0.985 28 V HN 0.422 nan 8.190 nan 0.000 0.438 29 V N 6.256 126.181 119.914 0.018 0.000 2.384 29 V HA 0.488 4.608 4.120 -0.000 0.000 0.287 29 V C -0.267 175.833 176.094 0.010 0.000 1.020 29 V CA -0.463 61.845 62.300 0.013 0.000 0.850 29 V CB 1.570 33.406 31.823 0.022 0.000 0.987 29 V HN 0.635 nan 8.190 nan 0.000 0.436 30 L N 6.298 127.522 121.223 0.003 0.000 2.307 30 L HA 0.665 5.005 4.340 -0.000 0.000 0.284 30 L C -0.671 176.212 176.870 0.022 0.000 1.023 30 L CA -0.437 54.405 54.840 0.004 0.000 0.810 30 L CB 1.633 43.688 42.059 -0.006 0.000 1.231 30 L HN 0.465 nan 8.230 nan 0.000 0.423 31 I N 2.461 123.059 120.570 0.047 0.000 2.447 31 I HA 0.823 4.993 4.170 -0.000 0.000 0.287 31 I C 0.365 176.568 176.117 0.144 0.000 1.023 31 I CA -0.317 61.050 61.300 0.112 0.000 1.083 31 I CB 1.838 39.911 38.000 0.123 0.000 1.245 31 I HN 0.814 nan 8.210 nan 0.000 0.434 32 G N 3.049 111.985 108.800 0.227 0.000 2.344 32 G HA2 0.462 4.422 3.960 -0.000 0.000 0.282 32 G HA3 0.462 4.422 3.960 -0.000 0.000 0.282 32 G C -0.304 174.771 174.900 0.292 0.000 1.281 32 G CA -0.001 45.247 45.100 0.246 0.000 0.877 32 G HN 1.107 nan 8.290 nan 0.000 0.494 33 G N 0.086 109.032 108.800 0.243 0.000 2.587 33 G HA2 0.178 4.138 3.960 -0.000 0.000 0.274 33 G HA3 0.178 4.138 3.960 -0.000 0.000 0.274 33 G C 0.243 175.331 174.900 0.314 0.000 1.046 33 G CA 0.867 46.105 45.100 0.229 0.000 1.308 33 G HN 2.078 nan 8.290 nan 0.000 0.529 34 N N 0.339 119.232 118.700 0.322 0.000 2.294 34 N HA 0.236 4.976 4.740 -0.000 0.000 0.275 34 N C 1.532 177.135 175.510 0.154 0.000 1.291 34 N CA -0.026 53.191 53.050 0.279 0.000 0.933 34 N CB 0.258 38.862 38.487 0.194 0.000 1.096 34 N HN 0.425 nan 8.380 nan 0.000 0.525 35 R N -1.567 118.980 120.500 0.078 0.000 2.189 35 R HA -0.013 4.327 4.340 -0.000 0.000 0.218 35 R C 1.421 177.688 176.300 -0.055 0.000 1.074 35 R CA 1.103 57.211 56.100 0.014 0.000 0.991 35 R CB -0.062 30.239 30.300 0.002 0.000 0.883 35 R HN 0.592 nan 8.270 nan 0.000 0.457 36 Q N -1.576 118.130 119.800 -0.157 0.000 2.339 36 Q HA 0.024 4.364 4.340 -0.000 0.000 0.205 36 Q C 0.031 175.844 176.000 -0.312 0.000 0.925 36 Q CA 0.847 56.451 55.803 -0.332 0.000 0.898 36 Q CB 0.528 28.890 28.738 -0.628 0.000 1.013 36 Q HN 0.294 nan 8.270 nan 0.000 0.504 37 Y N -1.040 119.288 120.300 0.047 0.000 2.713 37 Y HA 0.415 4.965 4.550 0.000 0.000 0.269 37 Y C 1.516 177.445 175.900 0.048 0.000 1.106 37 Y CA -0.636 57.491 58.100 0.045 0.000 1.174 37 Y CB 0.171 38.661 38.460 0.050 0.000 1.186 37 Y HN 0.075 nan 8.280 nan 0.000 0.555 38 G N 0.310 109.199 108.800 0.149 0.000 2.450 38 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 38 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 38 G C 1.924 176.877 174.900 0.088 0.000 1.130 38 G CA 1.043 46.206 45.100 0.104 0.000 0.760 38 G HN 0.582 nan 8.290 nan 0.000 0.557 39 G N 1.086 109.941 108.800 0.092 0.000 2.450 39 G HA2 0.017 3.977 3.960 -0.000 0.000 0.220 39 G HA3 0.017 3.977 3.960 -0.000 0.000 0.220 39 G C 2.009 176.950 174.900 0.068 0.000 1.130 39 G CA 1.467 46.611 45.100 0.072 0.000 0.760 39 G HN 0.633 nan 8.290 nan 0.000 0.557 40 A N 0.681 123.555 122.820 0.089 0.000 1.883 40 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 40 A C 2.346 179.955 177.584 0.042 0.000 1.186 40 A CA 1.668 53.740 52.037 0.058 0.000 0.624 40 A CB -0.408 18.620 19.000 0.047 0.000 0.822 40 A HN 0.370 nan 8.150 nan 0.000 0.444 41 I N -0.263 120.340 120.570 0.054 0.000 2.439 41 I HA -0.008 4.162 4.170 -0.000 0.000 0.251 41 I C 1.115 177.243 176.117 0.017 0.000 1.139 41 I CA 0.243 61.564 61.300 0.035 0.000 1.438 41 I CB -0.251 37.776 38.000 0.045 0.000 1.085 41 I HN 0.316 nan 8.210 nan 0.000 0.427 45 T N 2.458 117.009 114.554 -0.005 0.000 2.737 45 T HA -0.083 4.267 4.350 -0.000 0.000 0.265 45 T C 1.674 176.376 174.700 0.003 0.000 1.038 45 T CA 1.882 63.979 62.100 -0.004 0.000 1.144 45 T CB -0.244 68.618 68.868 -0.009 0.000 0.866 45 T HN 0.508 nan 8.240 nan 0.000 0.434 46 E N 0.958 121.162 120.200 0.007 0.000 2.085 46 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 46 E C 2.344 178.951 176.600 0.012 0.000 0.994 46 E CA 1.091 57.498 56.400 0.012 0.000 0.801 46 E CB -0.237 29.472 29.700 0.015 0.000 0.743 46 E HN 0.472 nan 8.360 nan 0.000 0.453 47 A N 0.531 123.355 122.820 0.007 0.000 1.877 47 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 47 A C 2.533 180.125 177.584 0.014 0.000 1.186 47 A CA 1.434 53.475 52.037 0.006 0.000 0.620 47 A CB -1.262 17.731 19.000 -0.012 0.000 0.822 47 A HN 0.593 nan 8.150 nan 0.000 0.443 48 C N -0.460 118.843 119.300 0.005 0.000 2.432 48 C HA -0.078 4.382 4.460 -0.000 0.000 0.277 48 C C 2.589 177.588 174.990 0.015 0.000 1.249 48 C CA 1.144 60.168 59.018 0.011 0.000 1.725 48 C CB -1.430 26.309 27.740 -0.001 0.000 2.028 48 C HN 0.590 nan 8.230 nan 0.000 0.477 49 I N 1.225 121.801 120.570 0.011 0.000 2.179 49 I HA -0.190 3.980 4.170 -0.000 0.000 0.242 49 I C 2.360 178.482 176.117 0.009 0.000 1.088 49 I CA 1.675 62.980 61.300 0.007 0.000 1.357 49 I CB -0.684 37.322 38.000 0.010 0.000 1.051 49 I HN 0.452 nan 8.210 nan 0.000 0.409 50 N N 0.497 119.209 118.700 0.020 0.000 2.309 50 N HA -0.140 4.600 4.740 -0.000 0.000 0.182 50 N C 1.995 177.534 175.510 0.049 0.000 1.018 50 N CA 1.715 54.782 53.050 0.030 0.000 0.876 50 N CB -0.102 38.406 38.487 0.034 0.000 0.972 50 N HN 0.403 nan 8.380 nan 0.000 0.434 51 S N -0.623 115.118 115.700 0.069 0.000 2.481 51 S HA 0.081 4.551 4.470 -0.000 0.000 0.231 51 S C 1.416 176.044 174.600 0.046 0.000 0.996 51 S CA 1.103 59.385 58.200 0.137 0.000 0.942 51 S CB 0.192 63.521 63.200 0.216 0.000 0.768 51 S HN 0.406 nan 8.310 nan 0.000 0.520 52 G N 0.338 109.119 108.800 -0.031 0.000 2.168 52 G HA2 0.049 4.008 3.960 -0.000 0.000 0.197 52 G HA3 0.049 4.008 3.960 -0.000 0.000 0.197 52 G C 0.196 175.005 174.900 -0.152 0.000 0.997 52 G CA -0.167 44.851 45.100 -0.137 0.000 0.658 52 G HN 1.230 nan 8.290 nan 0.000 0.513 53 A N 0.409 123.185 122.820 -0.074 0.000 2.540 53 A HA 0.571 4.891 4.320 -0.000 0.000 0.239 53 A C 1.818 179.402 177.584 0.001 0.000 1.061 53 A CA 1.438 53.452 52.037 -0.037 0.000 0.758 53 A CB 0.278 19.271 19.000 -0.012 0.000 0.991 53 A HN 1.559 nan 8.150 nan 0.000 0.502 54 G N 1.313 110.151 108.800 0.063 0.000 2.421 54 G HA2 0.156 4.116 3.960 -0.000 0.000 0.216 54 G HA3 0.156 4.116 3.960 -0.000 0.000 0.216 54 G C 0.410 175.349 174.900 0.066 0.000 1.171 54 G CA 0.696 45.866 45.100 0.116 0.000 0.775 54 G HN 0.621 nan 8.290 nan 0.000 0.543 55 L N 0.194 121.444 121.223 0.046 0.000 2.470 55 L HA 0.405 4.745 4.340 -0.000 0.000 0.268 55 L C -1.255 175.627 176.870 0.021 0.000 0.964 55 L CA -0.558 54.301 54.840 0.032 0.000 0.839 55 L CB 2.831 44.910 42.059 0.033 0.000 1.276 55 L HN -0.137 nan 8.230 nan 0.000 0.403 56 T N 0.833 115.396 114.554 0.015 0.000 2.809 56 T HA 0.521 4.871 4.350 -0.000 0.000 0.284 56 T C -0.338 174.362 174.700 0.000 0.000 0.992 56 T CA -0.413 61.691 62.100 0.007 0.000 0.957 56 T CB 1.735 70.607 68.868 0.005 0.000 0.942 56 T HN 0.417 nan 8.240 nan 0.000 0.439 57 T N 2.601 117.151 114.554 -0.007 0.000 2.829 57 T HA 0.591 4.941 4.350 -0.000 0.000 0.280 57 T C -0.414 174.262 174.700 -0.040 0.000 0.999 57 T CA -0.592 61.494 62.100 -0.024 0.000 0.983 57 T CB 1.421 70.280 68.868 -0.015 0.000 0.968 57 T HN 0.332 nan 8.240 nan 0.000 0.446 58 V N 4.225 124.089 119.914 -0.083 0.000 2.409 58 V HA 0.470 4.590 4.120 -0.000 0.000 0.291 58 V C -0.285 175.729 176.094 -0.133 0.000 1.020 58 V CA -0.805 61.436 62.300 -0.099 0.000 0.848 58 V CB 1.323 33.071 31.823 -0.125 0.000 0.990 58 V HN 0.804 nan 8.190 nan 0.000 0.430 59 I N 4.597 125.117 120.570 -0.083 0.000 2.307 59 I HA 0.570 4.740 4.170 -0.000 0.000 0.289 59 I C 0.227 176.178 176.117 -0.276 0.000 1.021 59 I CA 0.371 61.600 61.300 -0.118 0.000 1.224 59 I CB 1.431 39.451 38.000 0.032 0.000 1.376 59 I HN 0.703 nan 8.210 nan 0.000 0.470 60 T N 3.811 118.035 114.554 -0.549 0.000 2.821 60 T HA 0.120 4.470 4.350 -0.000 0.000 0.306 60 T C -1.137 173.018 174.700 -0.909 0.000 1.313 60 T CA -0.686 60.953 62.100 -0.768 0.000 1.012 60 T CB 1.747 70.498 68.868 -0.195 0.000 1.298 60 T HN 0.568 nan 8.240 nan 0.000 0.502 61 D N 1.749 121.724 120.400 -0.707 0.000 2.525 61 D HA -0.049 4.591 4.640 -0.000 0.000 0.235 61 D C 1.498 177.572 176.300 -0.377 0.000 1.137 61 D CA 0.317 54.144 54.000 -0.289 0.000 0.868 61 D CB 1.420 42.251 40.800 0.051 0.000 1.180 61 D HN 0.364 nan 8.370 nan 0.000 0.465 62 V N 5.119 124.733 119.914 -0.500 0.000 2.568 62 V HA -0.230 3.890 4.120 -0.000 0.000 0.253 62 V C 2.388 178.159 176.094 -0.539 0.000 1.072 62 V CA 2.192 63.937 62.300 -0.926 0.000 1.084 62 V CB -0.393 31.126 31.823 -0.507 0.000 0.676 62 V HN 0.631 nan 8.190 nan 0.000 0.469 63 K N 0.149 120.394 120.400 -0.258 0.000 2.160 63 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 63 K C 1.510 178.052 176.600 -0.096 0.000 1.047 63 K CA 1.993 58.202 56.287 -0.130 0.000 0.930 63 K CB -0.158 32.303 32.500 -0.065 0.000 0.720 63 K HN 0.558 nan 8.250 nan 0.000 0.450 64 N N -0.206 118.439 118.700 -0.092 0.000 2.412 64 N HA -0.030 4.709 4.740 -0.000 0.000 0.184 64 N C 0.911 176.459 175.510 0.063 0.000 1.101 64 N CA 0.470 53.520 53.050 -0.001 0.000 0.881 64 N CB -0.029 38.470 38.487 0.020 0.000 0.969 64 N HN 0.456 nan 8.380 nan 0.000 0.459 65 H N -0.164 118.834 119.070 -0.121 0.000 2.389 65 H HA -0.001 4.554 4.556 -0.000 0.000 0.299 65 H C 2.054 177.294 175.328 -0.146 0.000 1.081 65 H CA 0.832 56.765 56.048 -0.191 0.000 1.345 65 H CB 0.250 29.907 29.762 -0.175 0.000 1.393 65 H HN 0.227 nan 8.280 nan 0.000 0.520 66 G N 1.972 110.816 108.800 0.073 0.000 2.453 66 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.215 66 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.215 66 G C -0.509 174.428 174.900 0.062 0.000 1.201 66 G CA 0.532 45.675 45.100 0.072 0.000 0.784 66 G HN 0.351 nan 8.290 nan 0.000 0.545 67 P HA -0.062 nan 4.420 nan 0.000 0.218 67 P C 2.136 179.457 177.300 0.035 0.000 1.149 67 P CA 0.620 63.742 63.100 0.036 0.000 0.817 67 P CB -0.054 31.662 31.700 0.026 0.000 0.785 68 L N -0.621 120.608 121.223 0.009 0.000 2.017 68 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 68 L C 2.638 179.530 176.870 0.036 0.000 1.073 68 L CA 1.821 56.651 54.840 -0.017 0.000 0.745 68 L CB -0.782 41.218 42.059 -0.098 0.000 0.894 68 L HN 0.008 nan 8.230 nan 0.000 0.432 69 H N -1.110 117.964 119.070 0.007 0.000 2.457 69 H HA -0.096 4.460 4.556 -0.000 0.000 0.294 69 H C 2.252 177.583 175.328 0.005 0.000 1.064 69 H CA 0.589 56.637 56.048 0.000 0.000 1.330 69 H CB 0.097 29.860 29.762 0.001 0.000 1.395 69 H HN 0.563 nan 8.280 nan 0.000 0.541 70 A N 1.062 123.960 122.820 0.130 0.000 1.978 70 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 70 A C 2.189 179.807 177.584 0.057 0.000 1.170 70 A CA 1.490 53.570 52.037 0.073 0.000 0.636 70 A CB -0.141 18.891 19.000 0.054 0.000 0.810 70 A HN 0.378 nan 8.150 nan 0.000 0.448 71 R N -2.502 118.033 120.500 0.059 0.000 2.195 71 R HA 0.163 4.502 4.340 -0.000 0.000 0.197 71 R C -0.241 176.088 176.300 0.048 0.000 0.990 71 R CA 0.692 56.818 56.100 0.044 0.000 1.048 71 R CB 0.219 30.541 30.300 0.036 0.000 0.997 71 R HN 0.403 nan 8.270 nan 0.000 0.502 72 C N 2.147 121.491 119.300 0.072 0.000 3.335 72 C HA 0.288 4.748 4.460 -0.000 0.000 0.217 72 C C -1.736 173.333 174.990 0.132 0.000 1.330 72 C CA -1.212 57.851 59.018 0.075 0.000 1.470 72 C CB 1.236 29.009 27.740 0.056 0.000 1.806 72 C HN 0.247 nan 8.230 nan 0.000 0.468 73 P HA -0.059 nan 4.420 nan 0.000 0.230 73 P C 0.797 178.091 177.300 -0.011 0.000 1.158 73 P CA 1.361 64.460 63.100 -0.002 0.000 0.769 73 P CB 0.424 32.087 31.700 -0.060 0.000 0.807 74 E N 0.126 120.342 120.200 0.027 0.000 2.347 74 E HA 0.070 4.420 4.350 -0.000 0.000 0.196 74 E C 1.302 177.927 176.600 0.042 0.000 1.008 74 E CA 0.366 56.778 56.400 0.019 0.000 0.852 74 E CB -0.621 29.089 29.700 0.016 0.000 0.783 74 E HN 0.292 nan 8.360 nan 0.000 0.505 78 V N 2.886 122.622 119.914 -0.296 0.000 2.686 78 V HA 0.898 5.018 4.120 -0.000 0.000 0.306 78 V C 0.954 177.054 176.094 0.010 0.000 1.065 78 V CA 0.252 62.507 62.300 -0.075 0.000 0.894 78 V CB 1.876 33.677 31.823 -0.037 0.000 1.004 78 V HN 1.449 nan 8.190 nan 0.000 0.424 79 G N 1.488 110.370 108.800 0.137 0.000 2.507 79 G HA2 0.437 4.397 3.960 -0.000 0.000 0.271 79 G HA3 0.437 4.397 3.960 -0.000 0.000 0.271 79 G C 0.274 175.181 174.900 0.012 0.000 1.189 79 G CA -0.196 44.913 45.100 0.014 0.000 0.859 79 G HN 0.506 nan 8.290 nan 0.000 0.542 80 F N 0.287 120.276 119.950 0.064 0.000 2.269 80 F HA -0.064 4.463 4.527 -0.000 0.000 0.301 80 F C 2.787 178.608 175.800 0.036 0.000 1.082 80 F CA 1.414 59.442 58.000 0.046 0.000 1.360 80 F CB 0.019 39.041 39.000 0.036 0.000 1.041 80 F HN 0.579 nan 8.300 nan 0.000 0.512 81 E N 1.253 121.570 120.200 0.194 0.000 2.427 81 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 81 E C -0.010 176.643 176.600 0.088 0.000 1.028 81 E CA 0.570 57.040 56.400 0.117 0.000 0.864 81 E CB -0.710 29.038 29.700 0.081 0.000 0.813 81 E HN 0.459 nan 8.360 nan 0.000 0.514 82 E N 1.849 122.103 120.200 0.089 0.000 2.110 82 E HA 0.102 4.452 4.350 -0.000 0.000 0.300 82 E C 0.203 176.845 176.600 0.070 0.000 1.278 82 E CA -0.128 56.313 56.400 0.068 0.000 1.365 82 E CB 0.210 29.946 29.700 0.061 0.000 1.283 82 E HN 0.153 nan 8.360 nan 0.000 0.490 83 T N -0.115 114.480 114.554 0.068 0.000 2.665 83 T HA -0.195 4.154 4.350 -0.000 0.000 0.268 83 T C 1.950 176.683 174.700 0.055 0.000 1.035 83 T CA 1.115 63.255 62.100 0.066 0.000 1.151 83 T CB 0.031 68.932 68.868 0.056 0.000 0.862 83 T HN 0.183 nan 8.240 nan 0.000 0.438 84 V N 1.070 121.011 119.914 0.046 0.000 2.323 84 V HA -0.055 4.065 4.120 -0.000 0.000 0.244 84 V C 2.372 178.489 176.094 0.038 0.000 1.041 84 V CA 1.145 63.468 62.300 0.038 0.000 1.025 84 V CB -0.655 31.187 31.823 0.032 0.000 0.656 84 V HN 0.290 nan 8.190 nan 0.000 0.451 85 L N 0.777 122.022 121.223 0.038 0.000 2.046 85 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 85 L C 2.288 179.181 176.870 0.038 0.000 1.077 85 L CA 2.320 57.180 54.840 0.034 0.000 0.747 85 L CB -0.831 41.246 42.059 0.031 0.000 0.896 85 L HN 0.469 nan 8.230 nan 0.000 0.432 86 L N -2.718 118.536 121.223 0.050 0.000 2.046 86 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 86 L C 2.115 179.019 176.870 0.057 0.000 1.077 86 L CA 2.322 57.197 54.840 0.059 0.000 0.747 86 L CB -2.001 40.113 42.059 0.091 0.000 0.896 86 L HN 0.108 nan 8.230 nan 0.000 0.432 87 T N 0.683 115.270 114.554 0.055 0.000 2.720 87 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 87 T C 1.774 176.499 174.700 0.041 0.000 1.037 87 T CA 1.840 63.970 62.100 0.050 0.000 1.144 87 T CB -0.496 68.400 68.868 0.047 0.000 0.864 87 T HN 0.426 nan 8.240 nan 0.000 0.444 88 N N 1.166 119.887 118.700 0.035 0.000 2.142 88 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 88 N C 2.191 177.717 175.510 0.027 0.000 1.023 88 N CA 1.411 54.478 53.050 0.028 0.000 0.852 88 N CB -0.809 37.692 38.487 0.024 0.000 0.998 88 N HN 0.477 nan 8.380 nan 0.000 0.424 89 V N -1.448 118.482 119.914 0.028 0.000 2.515 89 V HA -0.071 4.049 4.120 -0.000 0.000 0.250 89 V C 2.174 178.286 176.094 0.029 0.000 1.058 89 V CA 1.195 63.510 62.300 0.024 0.000 1.064 89 V CB -0.917 30.916 31.823 0.018 0.000 0.675 89 V HN -0.008 nan 8.190 nan 0.000 0.461 90 V N 0.949 120.885 119.914 0.037 0.000 2.358 90 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 90 V C 2.752 178.873 176.094 0.044 0.000 1.047 90 V CA 2.423 64.749 62.300 0.044 0.000 1.035 90 V CB -0.640 31.213 31.823 0.051 0.000 0.658 90 V HN 0.764 nan 8.190 nan 0.000 0.452 91 E N 0.073 120.296 120.200 0.039 0.000 2.110 91 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 91 E C 2.093 178.707 176.600 0.024 0.000 0.988 91 E CA 1.425 57.845 56.400 0.033 0.000 0.804 91 E CB -0.048 29.669 29.700 0.028 0.000 0.745 91 E HN 0.689 nan 8.360 nan 0.000 0.458 92 Q N 0.043 119.856 119.800 0.022 0.000 2.451 92 Q HA 0.181 4.521 4.340 -0.000 0.000 0.206 92 Q C 0.203 176.216 176.000 0.020 0.000 0.947 92 Q CA 0.156 55.968 55.803 0.016 0.000 0.937 92 Q CB 0.589 29.335 28.738 0.014 0.000 1.025 92 Q HN 0.190 nan 8.270 nan 0.000 0.511 93 A N 1.049 123.887 122.820 0.030 0.000 2.462 93 A HA -0.000 4.320 4.320 -0.000 0.000 0.243 93 A C 0.228 177.839 177.584 0.046 0.000 1.076 93 A CA -0.232 51.828 52.037 0.038 0.000 0.773 93 A CB 0.363 19.390 19.000 0.044 0.000 1.010 93 A HN 0.110 nan 8.150 nan 0.000 0.493 94 D N 0.476 120.908 120.400 0.054 0.000 2.183 94 D HA 0.077 4.717 4.640 -0.000 0.000 0.205 94 D C 0.093 176.476 176.300 0.139 0.000 0.962 94 D CA 1.359 55.406 54.000 0.078 0.000 0.849 94 D CB 0.207 41.052 40.800 0.076 0.000 0.978 94 D HN 0.251 nan 8.370 nan 0.000 0.488 95 V N 1.593 121.580 119.914 0.121 0.000 2.638 95 V HA 0.391 4.511 4.120 -0.000 0.000 0.306 95 V C -0.294 175.846 176.094 0.076 0.000 1.052 95 V CA -0.716 61.668 62.300 0.139 0.000 0.885 95 V CB 2.559 34.444 31.823 0.103 0.000 0.999 95 V HN -0.106 nan 8.190 nan 0.000 0.424 96 I N 5.340 125.947 120.570 0.062 0.000 2.406 96 I HA 0.481 4.651 4.170 -0.000 0.000 0.290 96 I C -0.909 175.197 176.117 -0.018 0.000 0.999 96 I CA -0.681 60.629 61.300 0.016 0.000 1.124 96 I CB 1.860 39.860 38.000 0.000 0.000 1.289 96 I HN 0.430 nan 8.210 nan 0.000 0.441 97 L N 8.415 129.625 121.223 -0.022 0.000 2.287 97 L HA 0.655 4.995 4.340 -0.000 0.000 0.287 97 L C -1.090 175.762 176.870 -0.031 0.000 1.022 97 L CA -0.160 54.654 54.840 -0.044 0.000 0.814 97 L CB 1.296 43.329 42.059 -0.043 0.000 1.217 97 L HN 0.586 nan 8.230 nan 0.000 0.420 98 I N 5.179 125.720 120.570 -0.050 0.000 2.465 98 I HA 0.734 4.904 4.170 -0.000 0.000 0.291 98 I C 0.509 176.615 176.117 -0.018 0.000 1.014 98 I CA 0.449 61.737 61.300 -0.020 0.000 1.093 98 I CB 1.658 39.641 38.000 -0.029 0.000 1.267 98 I HN 0.803 nan 8.210 nan 0.000 0.431 99 G N 6.610 115.419 108.800 0.016 0.000 3.514 99 G HA2 -0.083 3.876 3.960 -0.000 0.000 0.197 99 G HA3 -0.083 3.876 3.960 -0.000 0.000 0.197 99 G C -2.683 172.229 174.900 0.020 0.000 1.098 99 G CA -0.526 44.585 45.100 0.018 0.000 0.884 99 G HN 0.456 nan 8.290 nan 0.000 0.433 100 P HA 0.363 nan 4.420 nan 0.000 0.262 100 P C 1.031 178.352 177.300 0.035 0.000 1.199 100 P CA 1.932 65.037 63.100 0.008 0.000 0.763 100 P CB 0.493 32.197 31.700 0.007 0.000 0.790 101 G N 3.003 111.795 108.800 -0.013 0.000 2.180 101 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.263 101 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.263 101 G C 0.743 175.736 174.900 0.155 0.000 0.989 101 G CA 0.344 45.470 45.100 0.043 0.000 0.692 101 G HN 0.548 nan 8.290 nan 0.000 0.526 102 L N 0.348 121.628 121.223 0.096 0.000 2.141 102 L HA 0.437 4.777 4.340 -0.000 0.000 0.209 102 L C 1.986 178.930 176.870 0.124 0.000 1.094 102 L CA 2.683 57.597 54.840 0.122 0.000 0.763 102 L CB -0.644 41.460 42.059 0.074 0.000 0.908 102 L HN 1.827 nan 8.230 nan 0.000 0.437 103 G N -1.019 107.855 108.800 0.124 0.000 2.697 103 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.240 103 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.240 103 G C 0.102 175.050 174.900 0.079 0.000 1.346 103 G CA 0.019 45.206 45.100 0.146 0.000 0.887 103 G HN 0.302 nan 8.290 nan 0.000 0.569 104 L N 0.829 122.096 121.223 0.073 0.000 3.184 104 L HA 0.303 4.643 4.340 -0.000 0.000 0.283 104 L C 0.853 177.745 176.870 0.036 0.000 1.218 104 L CA 0.287 55.160 54.840 0.056 0.000 1.028 104 L CB 0.105 42.202 42.059 0.064 0.000 1.400 104 L HN 0.768 nan 8.230 nan 0.000 0.591 105 D N -0.257 120.153 120.400 0.017 0.000 2.447 105 D HA 0.325 4.965 4.640 -0.000 0.000 0.265 105 D C 1.435 177.727 176.300 -0.014 0.000 1.250 105 D CA 0.070 54.069 54.000 -0.001 0.000 1.046 105 D CB 1.073 41.864 40.800 -0.014 0.000 1.095 105 D HN -0.045 nan 8.370 nan 0.000 0.555 106 A N -0.495 122.315 122.820 -0.017 0.000 1.930 106 A HA -0.111 4.208 4.320 -0.000 0.000 0.217 106 A C 2.155 179.719 177.584 -0.034 0.000 1.175 106 A CA 2.074 54.103 52.037 -0.013 0.000 0.627 106 A CB -1.574 17.422 19.000 -0.006 0.000 0.815 106 A HN 0.744 nan 8.150 nan 0.000 0.443 107 T N -1.587 112.922 114.554 -0.075 0.000 2.708 107 T HA -0.022 4.328 4.350 -0.000 0.000 0.266 107 T C 2.014 176.610 174.700 -0.173 0.000 1.037 107 T CA 1.736 63.758 62.100 -0.131 0.000 1.146 107 T CB -0.801 67.950 68.868 -0.195 0.000 0.865 107 T HN 0.597 nan 8.240 nan 0.000 0.435 108 A N 2.035 124.744 122.820 -0.186 0.000 1.892 108 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 108 A C 2.470 180.031 177.584 -0.038 0.000 1.188 108 A CA 2.094 54.049 52.037 -0.136 0.000 0.631 108 A CB -1.010 17.941 19.000 -0.081 0.000 0.822 108 A HN 0.701 nan 8.150 nan 0.000 0.447 109 Q N -1.547 118.254 119.800 0.003 0.000 2.079 109 Q HA -0.231 4.109 4.340 -0.000 0.000 0.200 109 Q C 2.318 178.362 176.000 0.074 0.000 0.974 109 Q CA 1.579 57.422 55.803 0.067 0.000 0.840 109 Q CB -0.190 28.595 28.738 0.078 0.000 0.898 109 Q HN 0.731 nan 8.270 nan 0.000 0.430 110 Q N 1.141 120.961 119.800 0.034 0.000 2.084 110 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 110 Q C 1.724 177.746 176.000 0.038 0.000 0.978 110 Q CA 1.503 57.331 55.803 0.043 0.000 0.844 110 Q CB -0.178 28.573 28.738 0.021 0.000 0.898 110 Q HN 0.442 nan 8.270 nan 0.000 0.426 111 I N -0.220 120.353 120.570 0.005 0.000 2.179 111 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 111 I C 2.075 178.201 176.117 0.015 0.000 1.088 111 I CA 0.778 62.087 61.300 0.016 0.000 1.357 111 I CB -0.396 37.604 38.000 0.000 0.000 1.051 111 I HN 0.265 nan 8.210 nan 0.000 0.409 112 L N 1.289 122.512 121.223 -0.000 0.000 2.012 112 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 112 L C 1.677 178.500 176.870 -0.080 0.000 1.073 112 L CA 1.793 56.605 54.840 -0.047 0.000 0.748 112 L CB -0.613 41.418 42.059 -0.046 0.000 0.891 112 L HN 0.086 nan 8.230 nan 0.000 0.431 116 L N 1.130 122.350 121.223 -0.006 0.000 2.056 116 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 116 L C 2.759 179.703 176.870 0.122 0.000 1.078 116 L CA 2.082 56.937 54.840 0.024 0.000 0.749 116 L CB -0.580 41.420 42.059 -0.098 0.000 0.901 116 L HN 0.502 nan 8.230 nan 0.000 0.433 117 A N 0.746 123.634 122.820 0.113 0.000 1.908 117 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 117 A C 2.132 179.790 177.584 0.124 0.000 1.181 117 A CA 2.101 54.211 52.037 0.122 0.000 0.627 117 A CB -0.512 18.553 19.000 0.108 0.000 0.818 117 A HN 0.598 nan 8.150 nan 0.000 0.445 118 Q N -0.610 119.264 119.800 0.123 0.000 2.425 118 Q HA 0.043 4.383 4.340 -0.000 0.000 0.204 118 Q C 0.741 176.839 176.000 0.163 0.000 0.933 118 Q CA 0.459 56.334 55.803 0.120 0.000 0.939 118 Q CB -0.862 27.930 28.738 0.090 0.000 1.044 118 Q HN 0.774 nan 8.270 nan 0.000 0.513 119 H N 2.176 121.303 119.070 0.095 0.000 3.125 119 H HA -0.035 4.520 4.556 -0.000 0.000 0.310 119 H C -0.415 175.014 175.328 0.169 0.000 0.980 119 H CA 0.308 56.420 56.048 0.106 0.000 1.422 119 H CB 0.693 30.523 29.762 0.113 0.000 1.432 119 H HN 0.506 nan 8.280 nan 0.000 0.577 120 Q N 3.776 123.416 119.800 -0.266 0.000 2.297 120 Q HA 0.161 4.501 4.340 -0.000 0.000 0.268 120 Q C 0.479 175.947 176.000 -0.886 0.000 1.045 120 Q CA -1.149 54.389 55.803 -0.442 0.000 0.861 120 Q CB 1.945 30.546 28.738 -0.229 0.000 1.344 120 Q HN 0.622 nan 8.270 nan 0.000 0.452 121 K N 0.545 120.222 120.400 -1.205 0.000 2.209 121 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 121 K C 1.826 178.053 176.600 -0.621 0.000 1.048 121 K CA 1.949 57.528 56.287 -1.180 0.000 0.940 121 K CB 0.232 32.071 32.500 -1.103 0.000 0.729 121 K HN 0.720 nan 8.250 nan 0.000 0.451 122 Q N -0.016 119.512 119.800 -0.453 0.000 2.451 122 Q HA -0.024 4.316 4.340 -0.000 0.000 0.206 122 Q C -0.193 175.652 176.000 -0.259 0.000 0.947 122 Q CA 0.393 56.014 55.803 -0.302 0.000 0.937 122 Q CB 0.185 28.804 28.738 -0.198 0.000 1.025 122 Q HN 0.355 nan 8.270 nan 0.000 0.511 123 Q N 0.472 120.130 119.800 -0.237 0.000 2.230 123 Q HA 0.271 4.611 4.340 -0.000 0.000 0.253 123 Q C -1.484 174.532 176.000 0.027 0.000 0.919 123 Q CA -0.610 55.174 55.803 -0.031 0.000 0.908 123 Q CB 0.959 29.770 28.738 0.121 0.000 1.245 123 Q HN 0.220 nan 8.270 nan 0.000 0.437 124 W N 2.522 123.880 121.300 0.096 0.000 2.315 124 W HA 0.376 5.036 4.660 -0.000 0.000 0.316 124 W C -0.597 175.902 176.519 -0.033 0.000 1.211 124 W CA -0.441 56.936 57.345 0.054 0.000 1.201 124 W CB 0.681 30.145 29.460 0.006 0.000 1.184 124 W HN 0.347 nan 8.180 nan 0.000 0.544 125 L N 5.808 127.088 121.223 0.096 0.000 2.343 125 L HA 0.578 4.918 4.340 -0.000 0.000 0.278 125 L C -0.992 175.780 176.870 -0.164 0.000 0.996 125 L CA -0.999 53.737 54.840 -0.173 0.000 0.831 125 L CB 0.760 42.474 42.059 -0.574 0.000 1.232 125 L HN 0.299 nan 8.230 nan 0.000 0.413 126 I N 6.332 126.811 120.570 -0.152 0.000 2.339 126 I HA 0.423 4.593 4.170 -0.000 0.000 0.290 126 I C -0.479 175.493 176.117 -0.242 0.000 0.994 126 I CA -0.338 60.845 61.300 -0.194 0.000 1.191 126 I CB 1.372 39.293 38.000 -0.131 0.000 1.343 126 I HN 0.455 nan 8.210 nan 0.000 0.458 127 I N 5.393 125.749 120.570 -0.355 0.000 2.355 127 I HA 0.346 4.516 4.170 -0.000 0.000 0.288 127 I C -0.862 175.176 176.117 -0.131 0.000 0.999 127 I CA -0.274 60.843 61.300 -0.304 0.000 1.163 127 I CB 1.565 39.220 38.000 -0.575 0.000 1.316 127 I HN 0.558 nan 8.210 nan 0.000 0.454 128 D N 4.241 124.609 120.400 -0.053 0.000 2.671 128 D HA 0.683 5.323 4.640 -0.000 0.000 0.232 128 D C 0.484 176.801 176.300 0.030 0.000 1.114 128 D CA 0.565 54.557 54.000 -0.014 0.000 0.858 128 D CB 1.988 42.759 40.800 -0.049 0.000 1.544 128 D HN 0.709 nan 8.370 nan 0.000 0.471 129 G N 1.608 110.442 108.800 0.056 0.000 2.596 129 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.295 129 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.295 129 G C 1.249 176.194 174.900 0.075 0.000 1.240 129 G CA 1.099 46.237 45.100 0.063 0.000 0.985 129 G HN 1.277 nan 8.290 nan 0.000 0.555 130 S N 0.354 116.081 115.700 0.045 0.000 2.465 130 S HA 0.147 4.617 4.470 -0.000 0.000 0.241 130 S C 2.534 177.188 174.600 0.091 0.000 1.000 130 S CA 2.019 60.256 58.200 0.061 0.000 0.964 130 S CB -0.462 62.759 63.200 0.034 0.000 0.763 130 S HN 2.088 nan 8.310 nan 0.000 0.512 131 A N 1.541 124.411 122.820 0.083 0.000 2.014 131 A HA 0.208 4.528 4.320 -0.000 0.000 0.218 131 A C 2.105 179.799 177.584 0.184 0.000 1.163 131 A CA 1.034 53.131 52.037 0.100 0.000 0.652 131 A CB -0.627 18.396 19.000 0.038 0.000 0.808 131 A HN 0.628 nan 8.150 nan 0.000 0.449 132 I N -0.638 120.053 120.570 0.201 0.000 2.202 132 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 132 I C 2.543 178.840 176.117 0.299 0.000 1.091 132 I CA 1.633 63.116 61.300 0.306 0.000 1.368 132 I CB -0.796 37.373 38.000 0.281 0.000 1.058 132 I HN 0.212 nan 8.210 nan 0.000 0.410 133 T N 1.741 116.422 114.554 0.211 0.000 2.684 133 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 133 T C 1.976 176.794 174.700 0.196 0.000 1.036 133 T CA 1.409 63.615 62.100 0.177 0.000 1.148 133 T CB -0.390 68.553 68.868 0.126 0.000 0.863 133 T HN 0.233 nan 8.240 nan 0.000 0.436 134 L N -0.298 121.048 121.223 0.204 0.000 2.017 134 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 134 L C 2.312 179.381 176.870 0.332 0.000 1.073 134 L CA 1.456 56.428 54.840 0.220 0.000 0.745 134 L CB -0.619 41.550 42.059 0.183 0.000 0.894 134 L HN 0.206 nan 8.230 nan 0.000 0.432 135 F N 1.231 121.314 119.950 0.222 0.000 2.126 135 F HA -0.300 4.227 4.527 -0.000 0.000 0.299 135 F C 2.876 178.867 175.800 0.319 0.000 1.096 135 F CA 1.741 59.924 58.000 0.304 0.000 1.255 135 F CB -0.213 38.947 39.000 0.266 0.000 0.997 135 F HN 0.145 nan 8.300 nan 0.000 0.479 136 S N -0.549 115.363 115.700 0.354 0.000 2.423 136 S HA -0.218 4.252 4.470 -0.000 0.000 0.231 136 S C 1.738 176.368 174.600 0.051 0.000 1.014 136 S CA 1.270 59.572 58.200 0.169 0.000 0.965 136 S CB -0.634 62.670 63.200 0.175 0.000 0.785 136 S HN 0.687 nan 8.310 nan 0.000 0.495 137 Q N 0.179 120.026 119.800 0.078 0.000 2.424 137 Q HA 0.204 4.544 4.340 -0.000 0.000 0.204 137 Q C 1.795 177.760 176.000 -0.058 0.000 0.933 137 Q CA 0.673 56.489 55.803 0.023 0.000 0.929 137 Q CB -0.036 28.733 28.738 0.053 0.000 1.037 137 Q HN 0.747 nan 8.270 nan 0.000 0.511 138 G N -0.166 108.575 108.800 -0.100 0.000 3.159 138 G HA2 0.055 4.015 3.960 -0.000 0.000 0.232 138 G HA3 0.055 4.015 3.960 -0.000 0.000 0.232 138 G C 0.440 174.903 174.900 -0.729 0.000 1.116 138 G CA 0.154 45.013 45.100 -0.402 0.000 0.767 138 G HN 0.408 nan 8.290 nan 0.000 0.547 139 N N -0.573 117.854 118.700 -0.455 0.000 2.667 139 N HA -0.200 4.540 4.740 -0.000 0.000 0.263 139 N C 0.011 175.232 175.510 -0.483 0.000 1.038 139 N CA 1.113 53.928 53.050 -0.392 0.000 0.749 139 N CB -2.452 nan 38.487 nan 0.000 0.892 139 N HN 0.308 nan 8.380 nan 0.000 0.546 140 F N -0.168 119.556 119.950 -0.375 0.000 2.378 140 F HA 0.662 5.189 4.527 -0.000 0.000 0.325 140 F C 1.250 176.983 175.800 -0.111 0.000 1.097 140 F CA -0.098 57.762 58.000 -0.234 0.000 1.079 140 F CB 2.124 40.970 39.000 -0.257 0.000 1.240 140 F HN 0.472 nan 8.300 nan 0.000 0.519 141 S N 3.326 119.144 115.700 0.197 0.000 2.596 141 S HA 0.575 5.045 4.470 -0.000 0.000 0.318 141 S C -0.957 173.768 174.600 0.208 0.000 1.097 141 S CA -0.866 57.434 58.200 0.168 0.000 1.080 141 S CB 0.152 63.398 63.200 0.076 0.000 0.991 141 S HN 0.583 nan 8.310 nan 0.000 0.471 142 L N 4.445 125.826 121.223 0.262 0.000 2.410 142 L HA 0.210 4.550 4.340 -0.000 0.000 0.273 142 L C 1.551 178.462 176.870 0.068 0.000 1.152 142 L CA -0.359 54.616 54.840 0.224 0.000 0.855 142 L CB 0.485 42.709 42.059 0.274 0.000 1.129 142 L HN 0.802 nan 8.230 nan 0.000 0.463 143 T N 1.461 115.992 114.554 -0.039 0.000 2.896 143 T HA -0.056 4.294 4.350 -0.000 0.000 0.263 143 T C 0.014 174.346 174.700 -0.614 0.000 1.050 143 T CA 1.397 63.264 62.100 -0.389 0.000 1.140 143 T CB -0.080 68.431 68.868 -0.596 0.000 0.877 143 T HN 0.342 nan 8.240 nan 0.000 0.457 144 Y N 0.812 121.160 120.300 0.079 0.000 2.584 144 Y HA 0.325 4.875 4.550 0.000 0.000 0.358 144 Y C -2.070 173.896 175.900 0.110 0.000 1.028 144 Y CA -3.123 54.992 58.100 0.024 0.000 1.148 144 Y CB 0.944 39.315 38.460 -0.150 0.000 1.126 144 Y HN 0.059 nan 8.280 nan 0.000 0.658 145 P HA -0.191 nan 4.420 nan 0.000 0.220 145 P C 1.241 178.649 177.300 0.180 0.000 1.148 145 P CA 1.413 64.630 63.100 0.195 0.000 0.803 145 P CB 0.449 32.257 31.700 0.180 0.000 0.782 146 E N 0.661 120.951 120.200 0.150 0.000 2.333 146 E HA -0.168 4.182 4.350 -0.000 0.000 0.198 146 E C 1.142 177.781 176.600 0.064 0.000 1.007 146 E CA 1.099 57.573 56.400 0.122 0.000 0.845 146 E CB -0.469 29.283 29.700 0.086 0.000 0.766 146 E HN 0.139 nan 8.360 nan 0.000 0.507 147 K N 0.921 121.331 120.400 0.017 0.000 2.373 147 K HA 0.248 4.568 4.320 -0.000 0.000 0.202 147 K C -0.157 176.515 176.600 0.120 0.000 1.025 147 K CA -0.157 56.022 56.287 -0.179 0.000 1.115 147 K CB 1.147 33.485 32.500 -0.269 0.000 0.858 147 K HN -0.011 nan 8.250 nan 0.000 0.525 148 V N 1.516 121.507 119.914 0.129 0.000 2.532 148 V HA 0.353 4.473 4.120 -0.000 0.000 0.295 148 V C -0.009 176.090 176.094 0.007 0.000 1.041 148 V CA -0.884 61.391 62.300 -0.041 0.000 0.926 148 V CB 2.117 33.823 31.823 -0.196 0.000 0.992 148 V HN -0.234 nan 8.190 nan 0.000 0.457 149 V N 4.657 124.483 119.914 -0.146 0.000 2.483 149 V HA 0.510 4.630 4.120 -0.000 0.000 0.297 149 V C -0.860 175.058 176.094 -0.294 0.000 1.027 149 V CA -0.488 61.757 62.300 -0.092 0.000 0.855 149 V CB 1.531 33.324 31.823 -0.049 0.000 0.995 149 V HN 0.652 nan 8.190 nan 0.000 0.424 150 F N 2.324 122.231 119.950 -0.072 0.000 2.443 150 F HA 0.549 5.077 4.527 0.000 0.000 0.335 150 F C 0.964 176.700 175.800 -0.106 0.000 1.104 150 F CA -0.501 57.443 58.000 -0.093 0.000 1.013 150 F CB 2.231 41.192 39.000 -0.066 0.000 1.136 150 F HN 0.510 nan 8.300 nan 0.000 0.470 151 T N 0.897 115.483 114.554 0.053 0.000 3.438 151 T HA 0.342 4.692 4.350 -0.000 0.000 0.244 151 T C -2.865 171.808 174.700 -0.045 0.000 1.269 151 T CA -2.003 60.067 62.100 -0.051 0.000 1.371 151 T CB -0.189 68.611 68.868 -0.114 0.000 1.002 151 T HN 0.165 nan 8.240 nan 0.000 0.637 152 P HA 0.259 nan 4.420 nan 0.000 0.278 152 P C -0.024 177.262 177.300 -0.023 0.000 1.238 152 P CA -0.328 62.812 63.100 0.066 0.000 0.794 152 P CB 0.872 32.682 31.700 0.183 0.000 0.955 153 H N 0.874 119.986 119.070 0.070 0.000 2.639 153 H HA 0.133 4.688 4.556 -0.000 0.000 0.373 153 H C 1.025 176.432 175.328 0.131 0.000 1.372 153 H CA 0.079 56.171 56.048 0.073 0.000 1.448 153 H CB 0.609 30.407 29.762 0.059 0.000 1.544 153 H HN 0.492 nan 8.280 nan 0.000 0.615 157 W N 2.809 124.144 121.300 0.058 0.000 2.436 157 W HA -0.102 4.558 4.660 0.000 0.000 0.284 157 W C 1.917 178.453 176.519 0.029 0.000 1.225 157 W CA 1.648 59.007 57.345 0.024 0.000 1.271 157 W CB 0.339 29.813 29.460 0.024 0.000 1.114 157 W HN 0.156 nan 8.180 nan 0.000 0.559 158 Q N 0.740 120.562 119.800 0.036 0.000 2.084 158 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 158 Q C 2.335 178.318 176.000 -0.028 0.000 0.978 158 Q CA 1.784 57.537 55.803 -0.082 0.000 0.844 158 Q CB -0.245 28.483 28.738 -0.017 0.000 0.898 158 Q HN 0.236 nan 8.270 nan 0.000 0.426 159 R N -0.208 120.320 120.500 0.046 0.000 2.091 159 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 159 R C 2.328 178.673 176.300 0.075 0.000 1.136 159 R CA 1.299 57.454 56.100 0.092 0.000 0.959 159 R CB -0.324 30.040 30.300 0.106 0.000 0.856 159 R HN 0.261 nan 8.270 nan 0.000 0.437 160 L N 0.359 121.585 121.223 0.006 0.000 2.095 160 L HA -0.064 4.275 4.340 -0.000 0.000 0.204 160 L C 2.096 178.786 176.870 -0.300 0.000 1.080 160 L CA 1.980 56.777 54.840 -0.072 0.000 0.759 160 L CB -0.165 41.901 42.059 0.012 0.000 0.914 160 L HN 0.139 nan 8.230 nan 0.000 0.439 161 S N -3.622 111.747 115.700 -0.553 0.000 2.512 161 S HA 0.047 4.517 4.470 -0.000 0.000 0.216 161 S C 0.817 175.183 174.600 -0.391 0.000 1.006 161 S CA 0.271 58.018 58.200 -0.756 0.000 0.915 161 S CB -0.296 61.880 63.200 -1.706 0.000 0.824 161 S HN 0.523 nan 8.310 nan 0.000 0.497 162 H N 0.164 119.021 119.070 -0.356 0.000 3.366 162 H HA -0.112 4.443 4.556 -0.001 0.000 0.233 162 H C -0.446 174.740 175.328 -0.237 0.000 1.102 162 H CA 0.845 56.752 56.048 -0.236 0.000 1.184 162 H CB -2.295 27.367 29.762 -0.167 0.000 1.216 162 H HN 0.481 nan 8.280 nan 0.000 0.317 163 L N 2.828 123.905 121.223 -0.242 0.000 2.369 163 L HA 0.211 4.551 4.340 -0.000 0.000 0.279 163 L C -1.505 175.289 176.870 -0.127 0.000 1.108 163 L CA -1.567 53.154 54.840 -0.198 0.000 0.852 163 L CB 0.610 42.509 42.059 -0.268 0.000 1.169 163 L HN -0.069 nan 8.230 nan 0.000 0.452 164 P HA 0.048 nan 4.420 nan 0.000 0.272 164 P C 0.983 178.283 177.300 0.001 0.000 1.240 164 P CA -0.504 62.573 63.100 -0.039 0.000 0.791 164 P CB 1.131 32.809 31.700 -0.036 0.000 0.978 165 I N 0.665 121.250 120.570 0.025 0.000 2.151 165 I HA -0.237 3.933 4.170 -0.000 0.000 0.243 165 I C 2.277 178.430 176.117 0.059 0.000 1.080 165 I CA 1.867 63.204 61.300 0.061 0.000 1.339 165 I CB -1.557 36.477 38.000 0.056 0.000 1.039 165 I HN 0.569 nan 8.210 nan 0.000 0.409 166 E N 0.268 120.490 120.200 0.036 0.000 2.268 166 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 166 E C 1.558 178.180 176.600 0.037 0.000 0.995 166 E CA 0.722 57.143 56.400 0.035 0.000 0.836 166 E CB 0.248 29.960 29.700 0.020 0.000 0.763 166 E HN 0.465 nan 8.360 nan 0.000 0.491 167 Q N -0.084 119.733 119.800 0.027 0.000 2.319 167 Q HA 0.061 4.401 4.340 -0.000 0.000 0.202 167 Q C 0.049 176.073 176.000 0.040 0.000 0.896 167 Q CA 0.213 56.029 55.803 0.022 0.000 0.942 167 Q CB 0.712 29.447 28.738 -0.004 0.000 1.083 167 Q HN 0.353 nan 8.270 nan 0.000 0.510 168 Q N 1.812 121.659 119.800 0.078 0.000 3.223 168 Q HA 0.039 4.379 4.340 -0.000 0.000 0.299 168 Q C 0.114 176.193 176.000 0.131 0.000 1.385 168 Q CA -0.007 55.882 55.803 0.143 0.000 0.942 168 Q CB -0.312 28.567 28.738 0.234 0.000 1.748 168 Q HN 0.154 nan 8.270 nan 0.000 0.523 169 T N -3.122 111.486 114.554 0.091 0.000 2.922 169 T HA 0.228 4.578 4.350 -0.000 0.000 0.285 169 T C 1.075 175.832 174.700 0.095 0.000 1.005 169 T CA -0.811 61.344 62.100 0.092 0.000 1.061 169 T CB 1.265 70.172 68.868 0.066 0.000 1.007 169 T HN 0.448 nan 8.240 nan 0.000 0.502 170 L N 2.189 123.501 121.223 0.148 0.000 2.010 170 L HA -0.170 4.170 4.340 -0.000 0.000 0.219 170 L C 2.853 179.802 176.870 0.131 0.000 1.077 170 L CA 2.527 57.500 54.840 0.222 0.000 0.773 170 L CB -1.010 41.166 42.059 0.195 0.000 0.892 170 L HN 0.979 nan 8.230 nan 0.000 0.436 171 A N -0.671 122.197 122.820 0.081 0.000 1.898 171 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 171 A C 1.973 179.563 177.584 0.009 0.000 1.181 171 A CA 1.882 53.947 52.037 0.048 0.000 0.620 171 A CB -0.680 18.344 19.000 0.040 0.000 0.819 171 A HN 0.607 nan 8.150 nan 0.000 0.442 172 N N 0.705 119.406 118.700 0.001 0.000 2.142 172 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 172 N C 1.383 176.869 175.510 -0.040 0.000 1.023 172 N CA 1.262 54.303 53.050 -0.016 0.000 0.852 172 N CB -0.562 37.921 38.487 -0.006 0.000 0.998 172 N HN 0.447 nan 8.380 nan 0.000 0.424 173 N N 1.092 119.733 118.700 -0.099 0.000 2.104 173 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 173 N C 1.761 177.036 175.510 -0.391 0.000 1.024 173 N CA 0.881 53.772 53.050 -0.264 0.000 0.853 173 N CB -0.388 37.583 38.487 -0.860 0.000 1.008 173 N HN 0.311 nan 8.380 nan 0.000 0.424 174 Q N 1.309 120.918 119.800 -0.318 0.000 2.079 174 Q HA 0.039 4.379 4.340 -0.000 0.000 0.200 174 Q C 1.916 177.916 176.000 0.000 0.000 0.974 174 Q CA 1.357 57.117 55.803 -0.070 0.000 0.840 174 Q CB -0.022 28.768 28.738 0.086 0.000 0.898 174 Q HN 0.271 nan 8.270 nan 0.000 0.430 175 R N -0.591 119.906 120.500 -0.006 0.000 2.081 175 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 175 R C 2.268 178.578 176.300 0.016 0.000 1.131 175 R CA 1.464 57.567 56.100 0.006 0.000 0.960 175 R CB -0.157 30.139 30.300 -0.006 0.000 0.856 175 R HN 0.344 nan 8.270 nan 0.000 0.436 176 Q N 0.367 120.180 119.800 0.021 0.000 2.172 176 Q HA -0.152 4.188 4.340 -0.000 0.000 0.200 176 Q C 2.062 178.155 176.000 0.155 0.000 0.964 176 Q CA 1.034 56.856 55.803 0.032 0.000 0.855 176 Q CB -0.220 28.465 28.738 -0.088 0.000 0.918 176 Q HN 0.347 nan 8.270 nan 0.000 0.444 177 Q N 0.695 120.619 119.800 0.208 0.000 2.030 177 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 177 Q C 1.860 177.943 176.000 0.139 0.000 0.986 177 Q CA 1.913 57.831 55.803 0.192 0.000 0.843 177 Q CB -0.167 28.663 28.738 0.153 0.000 0.904 177 Q HN 0.293 nan 8.270 nan 0.000 0.420 178 A N 1.289 124.166 122.820 0.096 0.000 1.940 178 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 178 A C 2.156 179.782 177.584 0.069 0.000 1.176 178 A CA 2.016 54.098 52.037 0.074 0.000 0.631 178 A CB -0.613 18.416 19.000 0.048 0.000 0.814 178 A HN 0.499 nan 8.150 nan 0.000 0.446 179 K N -0.361 120.073 120.400 0.057 0.000 2.063 179 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 179 K C 1.774 178.415 176.600 0.068 0.000 1.048 179 K CA 1.615 57.927 56.287 0.042 0.000 0.928 179 K CB -0.321 32.184 32.500 0.008 0.000 0.713 179 K HN 0.443 nan 8.250 nan 0.000 0.442 180 L N -0.466 120.815 121.223 0.097 0.000 2.131 180 L HA 0.064 4.403 4.340 -0.000 0.000 0.206 180 L C 1.435 178.400 176.870 0.158 0.000 1.087 180 L CA 0.891 55.814 54.840 0.137 0.000 0.767 180 L CB -0.264 41.883 42.059 0.148 0.000 0.917 180 L HN 0.650 nan 8.230 nan 0.000 0.441 181 G N -0.302 108.586 108.800 0.147 0.000 2.160 181 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.251 181 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.251 181 G C 0.185 175.197 174.900 0.186 0.000 1.008 181 G CA 0.402 45.590 45.100 0.147 0.000 0.724 181 G HN 0.335 nan 8.290 nan 0.000 0.514 182 S N -1.108 114.729 115.700 0.228 0.000 2.689 182 S HA 0.782 5.252 4.470 -0.000 0.000 0.306 182 S C 0.209 174.976 174.600 0.277 0.000 1.104 182 S CA -0.256 58.109 58.200 0.274 0.000 0.973 182 S CB 1.736 65.175 63.200 0.400 0.000 1.121 182 S HN 0.352 nan 8.310 nan 0.000 0.523 183 T N 2.535 117.252 114.554 0.273 0.000 2.817 183 T HA 0.426 4.776 4.350 -0.000 0.000 0.293 183 T C -0.446 174.375 174.700 0.202 0.000 0.964 183 T CA -0.270 61.974 62.100 0.240 0.000 1.085 183 T CB 0.043 69.029 68.868 0.197 0.000 0.921 183 T HN 0.263 nan 8.240 nan 0.000 0.502 184 I N 4.130 124.785 120.570 0.142 0.000 2.354 184 I HA 0.251 4.421 4.170 -0.000 0.000 0.286 184 I C -0.054 176.045 176.117 -0.029 0.000 1.007 184 I CA -0.925 60.367 61.300 -0.013 0.000 1.167 184 I CB 1.108 38.912 38.000 -0.326 0.000 1.320 184 I HN 0.318 nan 8.210 nan 0.000 0.458 185 V N 7.215 127.088 119.914 -0.068 0.000 2.299 185 V HA 0.134 4.254 4.120 -0.000 0.000 0.255 185 V C 0.192 176.193 176.094 -0.154 0.000 1.100 185 V CA -0.529 61.706 62.300 -0.110 0.000 0.938 185 V CB 1.058 32.799 31.823 -0.137 0.000 1.139 185 V HN 0.433 nan 8.190 nan 0.000 0.490 186 L N 6.891 128.026 121.223 -0.148 0.000 2.312 186 L HA 0.360 4.700 4.340 -0.000 0.000 0.287 186 L C 0.383 177.185 176.870 -0.114 0.000 1.091 186 L CA 0.229 54.957 54.840 -0.186 0.000 0.846 186 L CB 0.100 42.046 42.059 -0.190 0.000 1.219 186 L HN 0.460 nan 8.230 nan 0.000 0.439 187 K N 3.712 124.022 120.400 -0.150 0.000 2.249 187 K HA 0.617 4.937 4.320 -0.000 0.000 0.280 187 K C 0.003 176.583 176.600 -0.033 0.000 1.033 187 K CA -0.126 56.060 56.287 -0.167 0.000 0.946 187 K CB 1.009 33.266 32.500 -0.404 0.000 1.005 187 K HN 0.845 nan 8.250 nan 0.000 0.469 188 S N -0.442 115.270 115.700 0.020 0.000 2.714 188 S HA 0.076 4.545 4.470 -0.000 0.000 0.280 188 S C 0.898 175.572 174.600 0.123 0.000 1.200 188 S CA -0.786 57.490 58.200 0.126 0.000 0.900 188 S CB 0.287 63.581 63.200 0.155 0.000 1.235 188 S HN 0.861 nan 8.310 nan 0.000 0.512 189 H N 0.825 119.922 119.070 0.046 0.000 2.423 189 H HA 0.231 4.787 4.556 -0.000 0.000 0.297 189 H C -0.073 175.268 175.328 0.021 0.000 1.075 189 H CA 0.769 56.836 56.048 0.031 0.000 1.342 189 H CB -0.039 29.741 29.762 0.030 0.000 1.395 189 H HN 0.346 nan 8.280 nan 0.000 0.530 190 R N 1.950 122.126 120.500 -0.540 0.000 2.407 190 R HA 0.254 4.594 4.340 -0.000 0.000 0.298 190 R C -0.696 175.508 176.300 -0.161 0.000 1.166 190 R CA -0.360 55.526 56.100 -0.356 0.000 1.006 190 R CB 1.051 31.080 30.300 -0.451 0.000 1.145 190 R HN 0.130 nan 8.270 nan 0.000 0.538 191 T N 2.136 116.624 114.554 -0.110 0.000 2.928 191 T HA 0.121 4.471 4.350 -0.000 0.000 0.305 191 T C 0.410 175.044 174.700 -0.110 0.000 1.035 191 T CA 0.782 62.827 62.100 -0.092 0.000 1.145 191 T CB 0.521 69.328 68.868 -0.101 0.000 0.963 191 T HN 0.311 nan 8.240 nan 0.000 0.545 192 T N 3.549 118.032 114.554 -0.117 0.000 2.861 192 T HA 0.584 4.934 4.350 -0.000 0.000 0.287 192 T C -0.233 174.296 174.700 -0.284 0.000 1.003 192 T CA -0.596 61.364 62.100 -0.232 0.000 0.977 192 T CB 0.999 69.709 68.868 -0.263 0.000 0.996 192 T HN 0.414 nan 8.240 nan 0.000 0.448 193 I N 2.987 123.355 120.570 -0.337 0.000 2.382 193 I HA 0.452 4.622 4.170 -0.000 0.000 0.286 193 I C -1.019 174.941 176.117 -0.261 0.000 1.002 193 I CA -0.727 60.469 61.300 -0.173 0.000 1.135 193 I CB 0.958 38.955 38.000 -0.004 0.000 1.288 193 I HN 0.497 nan 8.210 nan 0.000 0.448 194 F N 5.257 125.249 119.950 0.070 0.000 2.421 194 F HA 0.550 5.077 4.527 0.000 0.000 0.337 194 F C 0.531 176.462 175.800 0.218 0.000 1.105 194 F CA -0.268 57.794 58.000 0.103 0.000 1.049 194 F CB 1.002 39.996 39.000 -0.009 0.000 1.139 194 F HN 0.594 nan 8.300 nan 0.000 0.479 195 H N -0.438 118.740 119.070 0.180 0.000 3.110 195 H HA 0.687 5.243 4.556 0.000 0.000 0.277 195 H C 0.396 175.795 175.328 0.118 0.000 1.571 195 H CA -0.609 55.533 56.048 0.155 0.000 1.206 195 H CB 0.748 30.607 29.762 0.162 0.000 1.852 195 H HN 0.428 nan 8.280 nan 0.000 0.629 196 A N 0.200 122.998 122.820 -0.037 0.000 1.972 196 A HA 0.151 4.471 4.320 -0.000 0.000 0.219 196 A C 1.462 178.879 177.584 -0.278 0.000 1.169 196 A CA 1.582 53.568 52.037 -0.086 0.000 0.635 196 A CB -1.348 17.681 19.000 0.048 0.000 0.810 196 A HN 0.794 nan 8.150 nan 0.000 0.446 197 G N -1.089 107.297 108.800 -0.689 0.000 2.695 197 G HA2 0.412 4.371 3.960 -0.000 0.000 0.213 197 G HA3 0.412 4.371 3.960 -0.000 0.000 0.213 197 G C -0.386 174.112 174.900 -0.670 0.000 1.406 197 G CA -0.376 44.389 45.100 -0.558 0.000 1.049 197 G HN 0.325 nan 8.290 nan 0.000 0.573 198 E N 1.550 121.507 120.200 -0.406 0.000 2.257 198 E HA 0.183 4.533 4.350 -0.000 0.000 0.278 198 E C -1.897 174.442 176.600 -0.436 0.000 1.049 198 E CA -1.655 54.544 56.400 -0.335 0.000 0.876 198 E CB 0.782 30.322 29.700 -0.267 0.000 1.035 198 E HN 0.080 nan 8.360 nan 0.000 0.419 199 P HA -0.061 nan 4.420 nan 0.000 0.269 199 P C -0.882 176.079 177.300 -0.566 0.000 1.211 199 P CA 0.519 63.365 63.100 -0.422 0.000 0.781 199 P CB 0.292 31.692 31.700 -0.501 0.000 0.877 200 F N 0.210 119.995 119.950 -0.275 0.000 2.436 200 F HA 0.375 4.902 4.527 0.000 0.000 0.340 200 F C 0.919 176.503 175.800 -0.360 0.000 1.113 200 F CA -0.437 57.394 58.000 -0.281 0.000 1.022 200 F CB 1.684 40.545 39.000 -0.231 0.000 1.128 200 F HN 0.170 nan 8.300 nan 0.000 0.466 201 Q N 3.124 122.789 119.800 -0.225 0.000 2.348 201 Q HA 0.292 4.632 4.340 -0.000 0.000 0.265 201 Q C -0.770 175.171 176.000 -0.098 0.000 0.998 201 Q CA -0.616 55.030 55.803 -0.261 0.000 0.831 201 Q CB 0.887 29.312 28.738 -0.522 0.000 1.251 201 Q HN 0.559 nan 8.270 nan 0.000 0.456 202 N N 1.183 119.850 118.700 -0.054 0.000 2.479 202 N HA 0.084 4.824 4.740 -0.000 0.000 0.257 202 N C 0.050 175.587 175.510 0.045 0.000 1.232 202 N CA 0.695 53.758 53.050 0.021 0.000 0.920 202 N CB 0.925 39.402 38.487 -0.017 0.000 1.105 202 N HN 0.715 nan 8.380 nan 0.000 0.444 203 T N -1.236 113.390 114.554 0.120 0.000 3.132 203 T HA 0.442 4.792 4.350 -0.000 0.000 0.274 203 T C 0.618 175.344 174.700 0.044 0.000 1.011 203 T CA -0.296 61.868 62.100 0.106 0.000 0.899 203 T CB -0.136 68.834 68.868 0.171 0.000 1.089 203 T HN 0.377 nan 8.240 nan 0.000 0.543 204 G N -0.581 108.205 108.800 -0.023 0.000 3.140 204 G HA2 0.764 4.724 3.960 -0.000 0.000 0.271 204 G HA3 0.764 4.724 3.960 -0.000 0.000 0.271 204 G C -0.203 174.636 174.900 -0.101 0.000 1.370 204 G CA -0.757 44.289 45.100 -0.090 0.000 1.014 204 G HN 1.063 nan 8.290 nan 0.000 0.541 205 G N -0.978 107.755 108.800 -0.111 0.000 2.535 205 G HA2 0.466 4.426 3.960 -0.000 0.000 0.662 205 G HA3 0.466 4.426 3.960 -0.000 0.000 0.662 205 G C -1.087 173.776 174.900 -0.062 0.000 1.417 205 G CA -0.117 44.930 45.100 -0.089 0.000 0.866 205 G HN 1.799 nan 8.290 nan 0.000 0.647 206 N N 0.666 119.328 118.700 -0.063 0.000 2.494 206 N HA 0.814 5.554 4.740 -0.000 0.000 0.270 206 N C -1.275 174.203 175.510 -0.053 0.000 1.285 206 N CA -1.183 51.837 53.050 -0.050 0.000 0.812 206 N CB 1.981 40.427 38.487 -0.069 0.000 1.557 206 N HN 0.320 nan 8.380 nan 0.000 0.487 207 P HA 0.083 nan 4.420 nan 0.000 0.230 207 P C 0.716 177.943 177.300 -0.123 0.000 1.158 207 P CA 0.456 63.515 63.100 -0.068 0.000 0.769 207 P CB -0.335 31.325 31.700 -0.067 0.000 0.807 211 T N -0.395 114.158 114.554 -0.001 0.000 2.900 211 T HA 0.639 4.989 4.350 -0.000 0.000 0.303 211 T C 0.498 175.207 174.700 0.016 0.000 1.142 211 T CA 0.354 62.456 62.100 0.003 0.000 1.007 211 T CB 1.394 70.261 68.868 -0.001 0.000 1.156 211 T HN 1.552 nan 8.240 nan 0.000 0.490 212 G N 0.234 109.044 108.800 0.017 0.000 2.340 212 G HA2 0.434 4.394 3.960 -0.000 0.000 0.245 212 G HA3 0.434 4.394 3.960 -0.000 0.000 0.245 212 G C 1.207 176.124 174.900 0.027 0.000 1.294 212 G CA 0.507 45.619 45.100 0.021 0.000 0.896 212 G HN 1.770 nan 8.290 nan 0.000 0.522 213 G N 1.497 110.314 108.800 0.028 0.000 2.213 213 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.226 213 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.226 213 G C 1.401 176.326 174.900 0.042 0.000 0.992 213 G CA 0.892 46.010 45.100 0.030 0.000 0.632 213 G HN 0.897 nan 8.290 nan 0.000 0.511 214 T N 0.776 115.367 114.554 0.060 0.000 2.788 214 T HA 0.069 4.419 4.350 -0.000 0.000 0.268 214 T C 2.417 177.171 174.700 0.089 0.000 1.044 214 T CA 2.327 64.496 62.100 0.114 0.000 1.139 214 T CB -0.470 68.465 68.868 0.110 0.000 0.867 214 T HN 0.898 nan 8.240 nan 0.000 0.454 215 G N 1.242 110.070 108.800 0.047 0.000 2.430 215 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.216 215 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.216 215 G C 1.255 176.107 174.900 -0.080 0.000 1.146 215 G CA 0.482 45.562 45.100 -0.034 0.000 0.793 215 G HN 0.381 nan 8.290 nan 0.000 0.537 216 D N 0.755 121.136 120.400 -0.031 0.000 2.117 216 D HA -0.094 4.545 4.640 -0.000 0.000 0.197 216 D C 2.626 178.893 176.300 -0.056 0.000 0.987 216 D CA 1.474 55.452 54.000 -0.037 0.000 0.829 216 D CB -0.544 40.252 40.800 -0.007 0.000 0.961 216 D HN 0.189 nan 8.370 nan 0.000 0.460 217 T N 1.665 116.197 114.554 -0.036 0.000 2.674 217 T HA -0.155 4.195 4.350 -0.000 0.000 0.265 217 T C 1.968 176.583 174.700 -0.141 0.000 1.039 217 T CA 0.657 62.739 62.100 -0.030 0.000 1.150 217 T CB -0.435 68.473 68.868 0.066 0.000 0.864 217 T HN 0.027 nan 8.240 nan 0.000 0.427 218 L N 1.555 122.567 121.223 -0.352 0.000 2.042 218 L HA -0.023 4.317 4.340 -0.000 0.000 0.210 218 L C 2.586 179.250 176.870 -0.343 0.000 1.076 218 L CA 2.059 56.536 54.840 -0.605 0.000 0.749 218 L CB -1.100 40.436 42.059 -0.871 0.000 0.893 218 L HN 0.239 nan 8.230 nan 0.000 0.432 219 A N -0.713 121.962 122.820 -0.243 0.000 1.933 219 A HA -0.053 4.266 4.320 -0.000 0.000 0.218 219 A C 2.330 179.830 177.584 -0.141 0.000 1.175 219 A CA 1.495 53.425 52.037 -0.178 0.000 0.628 219 A CB -1.512 17.412 19.000 -0.127 0.000 0.814 219 A HN 0.545 nan 8.150 nan 0.000 0.444 220 G N -0.038 108.694 108.800 -0.113 0.000 2.408 220 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.217 220 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.217 220 G C 1.503 176.360 174.900 -0.072 0.000 1.150 220 G CA 1.049 46.106 45.100 -0.072 0.000 0.776 220 G HN 0.488 nan 8.290 nan 0.000 0.542 221 I N 0.503 121.001 120.570 -0.120 0.000 2.202 221 I HA -0.117 4.053 4.170 -0.000 0.000 0.242 221 I C 2.638 178.642 176.117 -0.188 0.000 1.091 221 I CA 0.751 61.962 61.300 -0.148 0.000 1.368 221 I CB -0.248 37.588 38.000 -0.273 0.000 1.058 221 I HN 0.127 nan 8.210 nan 0.000 0.410 222 I N 1.057 121.479 120.570 -0.247 0.000 2.163 222 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 222 I C 2.854 178.898 176.117 -0.123 0.000 1.085 222 I CA 1.565 62.730 61.300 -0.225 0.000 1.347 222 I CB -0.547 37.303 38.000 -0.249 0.000 1.044 222 I HN 0.203 nan 8.210 nan 0.000 0.408 223 A N 0.910 123.671 122.820 -0.099 0.000 1.877 223 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 223 A C 2.451 180.024 177.584 -0.019 0.000 1.186 223 A CA 1.997 53.996 52.037 -0.063 0.000 0.620 223 A CB -1.508 17.465 19.000 -0.045 0.000 0.822 223 A HN 0.478 nan 8.150 nan 0.000 0.443 224 G N -1.716 107.100 108.800 0.026 0.000 2.432 224 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.219 224 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.219 224 G C 1.328 176.278 174.900 0.083 0.000 1.135 224 G CA 1.046 46.180 45.100 0.057 0.000 0.767 224 G HN 0.376 nan 8.290 nan 0.000 0.550 225 F N 0.588 120.484 119.950 -0.090 0.000 2.163 225 F HA 0.195 4.722 4.527 -0.000 0.000 0.297 225 F C 2.607 178.354 175.800 -0.089 0.000 1.094 225 F CA 0.459 58.466 58.000 0.013 0.000 1.290 225 F CB -0.408 38.646 39.000 0.090 0.000 1.017 225 F HN 0.003 nan 8.300 nan 0.000 0.483 226 L N -0.815 120.392 121.223 -0.025 0.000 2.201 226 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 226 L C 2.548 179.354 176.870 -0.108 0.000 1.105 226 L CA 0.936 55.627 54.840 -0.248 0.000 0.775 226 L CB -0.871 40.834 42.059 -0.589 0.000 0.913 226 L HN 0.106 nan 8.230 nan 0.000 0.440 227 A N -0.713 122.062 122.820 -0.075 0.000 2.019 227 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 227 A C 2.149 179.674 177.584 -0.099 0.000 1.164 227 A CA 1.522 53.533 52.037 -0.043 0.000 0.644 227 A CB -0.147 18.833 19.000 -0.033 0.000 0.805 227 A HN 0.523 nan 8.150 nan 0.000 0.449 228 Q N -2.692 116.934 119.800 -0.289 0.000 2.422 228 Q HA 0.286 4.626 4.340 -0.000 0.000 0.255 228 Q C -0.515 175.242 176.000 -0.406 0.000 0.864 228 Q CA -0.127 55.402 55.803 -0.457 0.000 0.968 228 Q CB 0.566 28.619 28.738 -1.141 0.000 1.130 228 Q HN 0.563 nan 8.270 nan 0.000 0.556 229 F N 0.907 120.830 119.950 -0.045 0.000 2.585 229 F HA 0.375 4.902 4.527 -0.000 0.000 0.350 229 F C 0.461 176.255 175.800 -0.009 0.000 1.074 229 F CA -1.280 56.681 58.000 -0.064 0.000 1.032 229 F CB 0.456 39.360 39.000 -0.161 0.000 1.330 229 F HN -0.371 nan 8.300 nan 0.000 0.495 230 K N 2.157 122.687 120.400 0.218 0.000 2.485 230 K HA 0.074 4.394 4.320 -0.000 0.000 0.277 230 K C -2.172 174.534 176.600 0.176 0.000 0.990 230 K CA -1.050 55.329 56.287 0.152 0.000 0.994 230 K CB 0.111 32.674 32.500 0.105 0.000 0.906 230 K HN 0.169 nan 8.250 nan 0.000 0.488 231 P HA 0.011 nan 4.420 nan 0.000 0.220 231 P C -0.841 176.719 177.300 0.434 0.000 1.806 231 P CA -0.130 63.255 63.100 0.475 0.000 0.976 231 P CB -0.213 31.774 31.700 0.477 0.000 1.952 232 T N -2.463 112.238 114.554 0.246 0.000 2.916 232 T HA 0.386 4.736 4.350 -0.000 0.000 0.292 232 T C 1.065 175.801 174.700 0.059 0.000 1.064 232 T CA -0.838 61.376 62.100 0.190 0.000 1.011 232 T CB 1.016 69.961 68.868 0.129 0.000 1.152 232 T HN -0.235 nan 8.240 nan 0.000 0.510 233 I N 0.531 121.129 120.570 0.047 0.000 2.830 233 I HA 0.004 4.173 4.170 -0.000 0.000 0.263 233 I C 2.193 178.110 176.117 -0.332 0.000 1.230 233 I CA 0.804 62.025 61.300 -0.131 0.000 1.480 233 I CB -1.683 36.190 38.000 -0.213 0.000 1.095 233 I HN 0.749 nan 8.210 nan 0.000 0.455 234 E N 0.698 120.758 120.200 -0.233 0.000 2.171 234 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 234 E C 2.168 178.560 176.600 -0.346 0.000 0.997 234 E CA 1.816 57.975 56.400 -0.402 0.000 0.810 234 E CB -0.361 29.266 29.700 -0.121 0.000 0.738 234 E HN 0.376 nan 8.360 nan 0.000 0.467 235 T N 0.244 114.678 114.554 -0.199 0.000 2.777 235 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 235 T C 1.829 176.470 174.700 -0.099 0.000 1.040 235 T CA 0.941 62.997 62.100 -0.073 0.000 1.141 235 T CB -0.165 68.693 68.868 -0.016 0.000 0.868 235 T HN 0.132 nan 8.240 nan 0.000 0.444 236 I N 1.304 121.710 120.570 -0.274 0.000 2.252 236 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 236 I C 2.921 178.814 176.117 -0.373 0.000 1.102 236 I CA 0.993 62.100 61.300 -0.322 0.000 1.385 236 I CB -0.493 37.302 38.000 -0.342 0.000 1.064 236 I HN 0.175 nan 8.210 nan 0.000 0.414 237 A N 1.101 123.603 122.820 -0.531 0.000 1.933 237 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 237 A C 2.437 179.811 177.584 -0.350 0.000 1.175 237 A CA 1.874 53.559 52.037 -0.588 0.000 0.628 237 A CB -1.369 16.910 19.000 -1.201 0.000 0.814 237 A HN 0.466 nan 8.150 nan 0.000 0.444 238 G N -0.493 108.145 108.800 -0.269 0.000 2.418 238 G HA2 0.000 3.960 3.960 -0.000 0.000 0.217 238 G HA3 0.000 3.960 3.960 -0.000 0.000 0.217 238 G C 1.747 176.508 174.900 -0.232 0.000 1.158 238 G CA 1.444 46.484 45.100 -0.100 0.000 0.771 238 G HN 0.779 nan 8.290 nan 0.000 0.545 239 A N 0.171 122.674 122.820 -0.529 0.000 1.877 239 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 239 A C 2.622 179.916 177.584 -0.484 0.000 1.186 239 A CA 1.902 53.370 52.037 -0.949 0.000 0.620 239 A CB -0.756 17.729 19.000 -0.859 0.000 0.822 239 A HN 0.258 nan 8.150 nan 0.000 0.443 240 V N -1.461 118.253 119.914 -0.334 0.000 2.287 240 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 240 V C 2.378 178.394 176.094 -0.129 0.000 1.053 240 V CA 2.245 64.413 62.300 -0.221 0.000 1.027 240 V CB -1.001 30.698 31.823 -0.206 0.000 0.646 240 V HN 0.705 nan 8.190 nan 0.000 0.447 241 Y N 0.154 120.319 120.300 -0.225 0.000 2.181 241 Y HA -0.218 4.332 4.550 -0.000 0.000 0.288 241 Y C 2.202 177.995 175.900 -0.178 0.000 1.146 241 Y CA 1.817 59.808 58.100 -0.182 0.000 1.164 241 Y CB -0.177 38.169 38.460 -0.189 0.000 0.982 241 Y HN 0.219 nan 8.280 nan 0.000 0.515 242 L N -0.229 120.886 121.223 -0.180 0.000 2.056 242 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 242 L C 2.419 179.119 176.870 -0.283 0.000 1.078 242 L CA 2.404 57.104 54.840 -0.233 0.000 0.749 242 L CB -1.227 40.760 42.059 -0.121 0.000 0.901 242 L HN 0.432 nan 8.230 nan 0.000 0.433 243 H N -0.595 118.272 119.070 -0.338 0.000 2.289 243 H HA -0.198 4.358 4.556 -0.000 0.000 0.294 243 H C 2.300 177.449 175.328 -0.299 0.000 1.095 243 H CA 2.501 58.370 56.048 -0.298 0.000 1.256 243 H CB -0.200 29.403 29.762 -0.265 0.000 1.359 243 H HN 0.562 nan 8.280 nan 0.000 0.487 244 S N -0.335 115.170 115.700 -0.324 0.000 2.436 244 S HA -0.092 4.378 4.470 -0.000 0.000 0.228 244 S C 2.200 176.552 174.600 -0.413 0.000 1.014 244 S CA 0.798 58.771 58.200 -0.378 0.000 0.950 244 S CB -0.498 62.550 63.200 -0.252 0.000 0.784 244 S HN 0.386 nan 8.310 nan 0.000 0.504 245 L N 1.803 122.710 121.223 -0.525 0.000 2.017 245 L HA 0.099 4.439 4.340 -0.000 0.000 0.208 245 L C 2.212 178.885 176.870 -0.329 0.000 1.073 245 L CA 1.625 56.198 54.840 -0.445 0.000 0.745 245 L CB -0.577 41.181 42.059 -0.503 0.000 0.894 245 L HN 0.328 nan 8.230 nan 0.000 0.432 246 I N -0.592 119.688 120.570 -0.482 0.000 2.179 246 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 246 I C 2.528 178.439 176.117 -0.343 0.000 1.088 246 I CA 1.272 62.221 61.300 -0.585 0.000 1.357 246 I CB -1.239 36.320 38.000 -0.735 0.000 1.051 246 I HN 0.425 nan 8.210 nan 0.000 0.409 247 G N 0.698 109.279 108.800 -0.364 0.000 2.476 247 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 247 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 247 G C 1.257 176.040 174.900 -0.194 0.000 1.164 247 G CA 1.258 46.182 45.100 -0.293 0.000 0.768 247 G HN 0.290 nan 8.290 nan 0.000 0.560 248 D N 0.736 121.023 120.400 -0.188 0.000 2.117 248 D HA -0.051 4.589 4.640 -0.000 0.000 0.198 248 D C 2.142 178.401 176.300 -0.068 0.000 0.982 248 D CA 0.934 54.863 54.000 -0.119 0.000 0.828 248 D CB -0.270 40.459 40.800 -0.118 0.000 0.967 248 D HN 0.163 nan 8.370 nan 0.000 0.464 249 D N 0.228 120.597 120.400 -0.051 0.000 2.097 249 D HA -0.090 4.550 4.640 -0.000 0.000 0.195 249 D C 2.350 178.655 176.300 0.009 0.000 0.989 249 D CA 0.413 54.426 54.000 0.020 0.000 0.827 249 D CB -0.364 40.515 40.800 0.132 0.000 0.966 249 D HN 0.216 nan 8.370 nan 0.000 0.456 250 L N 0.667 121.873 121.223 -0.027 0.000 2.079 250 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 250 L C 2.413 179.270 176.870 -0.021 0.000 1.081 250 L CA 1.086 55.913 54.840 -0.022 0.000 0.752 250 L CB -0.418 41.608 42.059 -0.054 0.000 0.896 250 L HN -0.018 nan 8.230 nan 0.000 0.433 251 A N -0.156 122.638 122.820 -0.044 0.000 2.125 251 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 251 A C 2.225 179.802 177.584 -0.011 0.000 1.156 251 A CA 1.297 53.310 52.037 -0.040 0.000 0.671 251 A CB -0.340 18.619 19.000 -0.068 0.000 0.794 251 A HN 0.357 nan 8.150 nan 0.000 0.459 252 K N -0.645 119.754 120.400 -0.001 0.000 2.209 252 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 252 K C 1.776 178.390 176.600 0.024 0.000 1.048 252 K CA 1.765 58.059 56.287 0.013 0.000 0.940 252 K CB -0.131 32.379 32.500 0.017 0.000 0.729 252 K HN 0.737 nan 8.250 nan 0.000 0.451 253 T N -2.579 111.990 114.554 0.025 0.000 2.955 253 T HA 0.094 4.444 4.350 -0.000 0.000 0.251 253 T C 0.047 174.775 174.700 0.047 0.000 1.002 253 T CA -0.351 61.769 62.100 0.033 0.000 0.970 253 T CB 0.301 69.186 68.868 0.028 0.000 1.091 253 T HN -0.164 nan 8.240 nan 0.000 0.495 254 D N 0.684 121.111 120.400 0.044 0.000 2.308 254 D HA 0.386 5.026 4.640 -0.000 0.000 0.242 254 D C -0.060 176.292 176.300 0.086 0.000 1.059 254 D CA -0.782 53.255 54.000 0.062 0.000 0.830 254 D CB 1.590 42.408 40.800 0.030 0.000 1.161 254 D HN -0.010 nan 8.370 nan 0.000 0.494 255 Y N 2.916 123.213 120.300 -0.006 0.000 2.145 255 Y HA -0.045 4.505 4.550 0.000 0.000 0.286 255 Y C 0.543 176.439 175.900 -0.007 0.000 1.145 255 Y CA 1.339 59.436 58.100 -0.005 0.000 1.148 255 Y CB 0.320 38.778 38.460 -0.002 0.000 0.981 255 Y HN 0.269 nan 8.280 nan 0.000 0.507 256 V N 1.020 120.960 119.914 0.043 0.000 2.581 256 V HA 0.481 4.601 4.120 -0.000 0.000 0.303 256 V C -1.026 175.056 176.094 -0.020 0.000 1.041 256 V CA -0.941 61.331 62.300 -0.047 0.000 0.907 256 V CB 1.848 33.680 31.823 0.015 0.000 0.994 256 V HN -0.146 nan 8.190 nan 0.000 0.442 257 V N 7.951 127.833 119.914 -0.053 0.000 2.318 257 V HA 0.368 4.488 4.120 -0.000 0.000 0.271 257 V C 0.206 176.276 176.094 -0.040 0.000 1.030 257 V CA -0.427 61.841 62.300 -0.053 0.000 0.844 257 V CB 0.963 32.730 31.823 -0.092 0.000 1.015 257 V HN 0.686 nan 8.190 nan 0.000 0.460 258 L N 7.765 128.977 121.223 -0.020 0.000 2.410 258 L HA 0.199 4.539 4.340 -0.000 0.000 0.273 258 L C -1.135 175.725 176.870 -0.017 0.000 1.152 258 L CA -1.323 53.512 54.840 -0.008 0.000 0.855 258 L CB 1.017 43.079 42.059 0.005 0.000 1.129 258 L HN 0.407 nan 8.230 nan 0.000 0.463 259 P HA -0.121 nan 4.420 nan 0.000 0.216 259 P C 1.460 178.759 177.300 -0.002 0.000 1.150 259 P CA 1.068 64.166 63.100 -0.002 0.000 0.837 259 P CB 0.132 31.845 31.700 0.022 0.000 0.786 260 T N -0.103 114.453 114.554 0.004 0.000 2.759 260 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 260 T C 1.596 176.295 174.700 -0.001 0.000 1.042 260 T CA 1.345 63.448 62.100 0.006 0.000 1.140 260 T CB -0.501 68.374 68.868 0.012 0.000 0.864 260 T HN 0.299 nan 8.240 nan 0.000 0.455 261 K N 0.451 120.845 120.400 -0.009 0.000 2.148 261 K HA 0.047 4.367 4.320 -0.000 0.000 0.204 261 K C 2.184 178.762 176.600 -0.036 0.000 1.050 261 K CA 0.955 57.234 56.287 -0.014 0.000 0.942 261 K CB -0.268 32.223 32.500 -0.015 0.000 0.724 261 K HN 0.373 nan 8.250 nan 0.000 0.446 262 I N 0.798 121.330 120.570 -0.063 0.000 2.163 262 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 262 I C 2.230 178.309 176.117 -0.064 0.000 1.081 262 I CA 1.084 62.318 61.300 -0.109 0.000 1.353 262 I CB -0.288 37.626 38.000 -0.143 0.000 1.054 262 I HN 0.044 nan 8.210 nan 0.000 0.407 263 S N 0.296 115.982 115.700 -0.022 0.000 2.374 263 S HA -0.274 4.196 4.470 -0.000 0.000 0.227 263 S C 1.932 176.539 174.600 0.013 0.000 1.037 263 S CA 1.457 59.658 58.200 0.001 0.000 1.024 263 S CB -0.378 62.828 63.200 0.010 0.000 0.861 263 S HN 0.473 nan 8.310 nan 0.000 0.456 264 Q N 0.356 120.164 119.800 0.013 0.000 2.224 264 Q HA 0.056 4.396 4.340 -0.000 0.000 0.203 264 Q C 2.190 178.219 176.000 0.049 0.000 0.970 264 Q CA 1.114 56.934 55.803 0.028 0.000 0.865 264 Q CB -0.252 28.501 28.738 0.024 0.000 0.922 264 Q HN 0.604 nan 8.270 nan 0.000 0.445 265 A N 0.234 123.082 122.820 0.047 0.000 2.169 265 A HA 0.001 4.321 4.320 -0.000 0.000 0.212 265 A C 1.850 179.535 177.584 0.168 0.000 1.153 265 A CA 0.252 52.360 52.037 0.118 0.000 0.756 265 A CB -0.253 18.784 19.000 0.061 0.000 0.813 265 A HN 0.251 nan 8.150 nan 0.000 0.471 266 L N -0.270 121.008 121.223 0.093 0.000 2.012 266 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 266 L C -0.374 176.600 176.870 0.174 0.000 1.073 266 L CA 1.552 56.469 54.840 0.129 0.000 0.748 266 L CB -1.438 40.683 42.059 0.103 0.000 0.891 266 L HN 0.226 nan 8.230 nan 0.000 0.431 267 P HA -0.160 nan 4.420 nan 0.000 0.216 267 P C 1.632 178.993 177.300 0.102 0.000 1.150 267 P CA 1.874 65.028 63.100 0.091 0.000 0.837 267 P CB -0.194 31.535 31.700 0.049 0.000 0.786 268 T N -5.070 109.557 114.554 0.122 0.000 2.896 268 T HA -0.092 4.258 4.350 -0.000 0.000 0.263 268 T C 1.016 175.754 174.700 0.064 0.000 1.050 268 T CA 0.600 62.740 62.100 0.067 0.000 1.140 268 T CB -1.088 67.799 68.868 0.033 0.000 0.877 268 T HN -0.082 nan 8.240 nan 0.000 0.457 272 K N -0.274 120.051 120.400 -0.124 0.000 2.063 272 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 272 K C 0.996 177.323 176.600 -0.455 0.000 1.048 272 K CA 2.114 58.190 56.287 -0.351 0.000 0.928 272 K CB -0.131 32.033 32.500 -0.560 0.000 0.713 272 K HN 0.240 nan 8.250 nan 0.000 0.442 273 Y N -0.291 120.012 120.300 0.005 0.000 2.478 273 Y HA 0.291 4.842 4.550 0.000 0.000 0.261 273 Y C 0.612 176.493 175.900 -0.032 0.000 1.127 273 Y CA -0.153 57.946 58.100 -0.000 0.000 1.288 273 Y CB 0.154 38.634 38.460 0.033 0.000 1.084 273 Y HN -0.033 nan 8.280 nan 0.000 0.530 274 A N 1.379 124.238 122.820 0.064 0.000 2.561 274 A HA 0.294 4.614 4.320 -0.000 0.000 0.251 274 A C 0.771 178.353 177.584 -0.003 0.000 1.062 274 A CA 0.345 52.388 52.037 0.011 0.000 0.761 274 A CB -0.647 18.356 19.000 0.005 0.000 0.986 274 A HN 0.506 nan 8.150 nan 0.000 0.510 275 Q N 2.580 122.370 119.800 -0.017 0.000 2.256 275 Q HA 0.441 4.781 4.340 -0.000 0.000 0.281 275 Q C -0.981 175.013 176.000 -0.010 0.000 1.162 275 Q CA -0.308 55.486 55.803 -0.014 0.000 0.943 275 Q CB -1.589 27.133 28.738 -0.027 0.000 1.195 275 Q HN 1.151 nan 8.270 nan 0.000 0.403 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 276 P CB 0.000 31.690 31.700 -0.017 0.000 0.726