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 2oh6_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADVAGTSNRD FRGREQRLFN SEQYNYNSSL NGEVSVWVYA YYSDGSVLVI DATA SEQUENCE NKNSQYKVGI SETFKALKEY RKGQHNDSYD EYEVNQSIYY PNGGDARKFH DATA SEQUENCE SNAKPRAIQI IFSPSVNVRT IKMAKGNAVS VPDEYLQRSH PWEATGIKYR DATA SEQUENCE KIKRDGEIVG YSHYFELPHE YNSISLAVSG VHKNPSSYNV GSAHNVMDVF DATA SEQUENCE QSCDLALRFC NRYWAELELV NHYISPNAYP YLDINNHSYG VALSNRQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.006 0.000 1.274 2 A CA 0.000 52.050 52.037 0.022 0.000 0.836 2 A CB 0.000 19.018 19.000 0.030 0.000 0.831 3 D N 0.216 120.614 120.400 -0.004 0.000 2.390 3 D HA 0.352 4.992 4.640 0.001 0.000 0.236 3 D C 0.363 176.649 176.300 -0.024 0.000 1.189 3 D CA 0.374 54.360 54.000 -0.024 0.000 0.887 3 D CB 0.662 41.430 40.800 -0.054 0.000 1.198 3 D HN 0.342 nan 8.370 nan 0.000 0.444 4 V N 1.254 121.152 119.914 -0.027 0.000 2.583 4 V HA 0.365 4.486 4.120 0.001 0.000 0.287 4 V C 0.659 176.734 176.094 -0.033 0.000 1.051 4 V CA -0.890 61.395 62.300 -0.023 0.000 1.010 4 V CB 1.139 32.951 31.823 -0.019 0.000 0.988 4 V HN 0.691 nan 8.190 nan 0.000 0.478 5 A N 3.853 126.657 122.820 -0.027 0.000 2.565 5 A HA 0.461 4.782 4.320 0.001 0.000 0.237 5 A C 1.473 179.037 177.584 -0.034 0.000 1.053 5 A CA 0.584 52.603 52.037 -0.031 0.000 0.755 5 A CB -0.578 18.410 19.000 -0.020 0.000 0.980 5 A HN 2.281 nan 8.150 nan 0.000 0.506 6 G N 1.412 110.187 108.800 -0.042 0.000 2.176 6 G HA2 -0.172 3.789 3.960 0.001 0.000 0.252 6 G HA3 -0.172 3.789 3.960 0.001 0.000 0.252 6 G C 0.609 175.486 174.900 -0.037 0.000 1.024 6 G CA 1.370 46.448 45.100 -0.037 0.000 0.755 6 G HN 2.322 nan 8.290 nan 0.000 0.507 7 T N -3.732 110.795 114.554 -0.046 0.000 3.087 7 T HA 0.630 4.980 4.350 0.001 0.000 0.283 7 T C 0.535 175.203 174.700 -0.053 0.000 0.956 7 T CA 1.243 63.318 62.100 -0.042 0.000 0.894 7 T CB 0.503 69.351 68.868 -0.034 0.000 1.160 7 T HN 1.916 nan 8.240 nan 0.000 0.532 8 S N 1.104 116.759 115.700 -0.075 0.000 2.643 8 S HA 0.404 4.874 4.470 0.001 0.000 0.270 8 S C -0.018 174.502 174.600 -0.133 0.000 1.166 8 S CA -0.328 57.817 58.200 -0.092 0.000 0.815 8 S CB 0.777 63.920 63.200 -0.095 0.000 1.139 8 S HN 0.137 nan 8.310 nan 0.000 0.472 9 N N 0.405 119.021 118.700 -0.140 0.000 2.515 9 N HA 0.010 4.751 4.740 0.001 0.000 0.185 9 N C 0.802 176.082 175.510 -0.382 0.000 1.109 9 N CA 0.158 53.101 53.050 -0.179 0.000 0.903 9 N CB -0.293 38.131 38.487 -0.105 0.000 0.969 9 N HN 0.455 nan 8.380 nan 0.000 0.450 10 R N 0.174 120.405 120.500 -0.449 0.000 2.356 10 R HA 0.091 4.432 4.340 0.001 0.000 0.234 10 R C -0.370 175.445 176.300 -0.809 0.000 0.929 10 R CA -0.050 55.532 56.100 -0.864 0.000 1.084 10 R CB -0.490 29.565 30.300 -0.408 0.000 1.105 10 R HN 0.253 nan 8.270 nan 0.000 0.515 11 D N 0.619 120.729 120.400 -0.484 0.000 2.508 11 D HA 0.011 4.652 4.640 0.001 0.000 0.224 11 D C 0.499 176.662 176.300 -0.228 0.000 1.171 11 D CA -0.232 53.609 54.000 -0.264 0.000 1.006 11 D CB -0.117 40.601 40.800 -0.136 0.000 1.073 11 D HN -0.052 nan 8.370 nan 0.000 0.513 12 F N 1.381 121.331 119.950 -0.001 0.000 2.234 12 F HA -0.002 4.526 4.527 0.001 0.000 0.299 12 F C 2.520 178.318 175.800 -0.003 0.000 1.087 12 F CA 0.476 58.476 58.000 -0.000 0.000 1.340 12 F CB -0.308 38.690 39.000 -0.002 0.000 1.031 12 F HN 0.292 nan 8.300 nan 0.000 0.500 13 R N 0.548 121.135 120.500 0.144 0.000 2.083 13 R HA -0.127 4.213 4.340 0.001 0.000 0.237 13 R C 2.523 178.850 176.300 0.045 0.000 1.137 13 R CA 1.617 57.760 56.100 0.071 0.000 0.951 13 R CB -0.963 29.360 30.300 0.038 0.000 0.851 13 R HN 0.358 nan 8.270 nan 0.000 0.434 14 G N 0.629 109.444 108.800 0.025 0.000 2.421 14 G HA2 -0.254 3.706 3.960 0.001 0.000 0.216 14 G HA3 -0.254 3.706 3.960 0.001 0.000 0.216 14 G C 1.388 176.310 174.900 0.036 0.000 1.171 14 G CA 0.568 45.677 45.100 0.016 0.000 0.775 14 G HN 0.291 nan 8.290 nan 0.000 0.543 15 R N 0.200 120.730 120.500 0.049 0.000 2.081 15 R HA -0.025 4.316 4.340 0.001 0.000 0.235 15 R C 2.417 178.777 176.300 0.101 0.000 1.131 15 R CA 1.106 57.252 56.100 0.077 0.000 0.960 15 R CB -0.293 30.072 30.300 0.108 0.000 0.856 15 R HN 0.326 nan 8.270 nan 0.000 0.436 16 E N 0.874 121.140 120.200 0.110 0.000 2.077 16 E HA -0.218 4.132 4.350 0.001 0.000 0.193 16 E C 1.976 178.641 176.600 0.108 0.000 0.989 16 E CA 1.097 57.557 56.400 0.099 0.000 0.800 16 E CB -0.059 29.681 29.700 0.068 0.000 0.746 16 E HN 0.223 nan 8.360 nan 0.000 0.452 17 Q N 1.348 121.195 119.800 0.080 0.000 2.061 17 Q HA -0.164 4.177 4.340 0.001 0.000 0.204 17 Q C 2.160 178.257 176.000 0.162 0.000 0.984 17 Q CA 1.892 57.757 55.803 0.105 0.000 0.846 17 Q CB -0.210 28.564 28.738 0.060 0.000 0.902 17 Q HN 0.112 nan 8.270 nan 0.000 0.421 18 R N -0.636 119.929 120.500 0.109 0.000 2.081 18 R HA -0.078 4.262 4.340 0.001 0.000 0.235 18 R C 2.282 178.646 176.300 0.105 0.000 1.131 18 R CA 1.336 57.490 56.100 0.090 0.000 0.960 18 R CB -0.286 30.048 30.300 0.057 0.000 0.856 18 R HN 0.375 nan 8.270 nan 0.000 0.436 19 L N -0.126 121.170 121.223 0.122 0.000 2.046 19 L HA -0.200 4.141 4.340 0.001 0.000 0.208 19 L C 2.346 179.309 176.870 0.154 0.000 1.077 19 L CA 1.269 56.182 54.840 0.123 0.000 0.747 19 L CB -0.529 41.603 42.059 0.121 0.000 0.896 19 L HN 0.228 nan 8.230 nan 0.000 0.432 20 F N 1.500 121.472 119.950 0.036 0.000 2.095 20 F HA -0.267 4.261 4.527 0.001 0.000 0.298 20 F C 2.407 178.235 175.800 0.046 0.000 1.104 20 F CA 1.779 59.798 58.000 0.033 0.000 1.232 20 F CB -0.349 38.665 39.000 0.023 0.000 0.987 20 F HN 0.129 nan 8.300 nan 0.000 0.475 21 N N 0.196 118.930 118.700 0.056 0.000 2.084 21 N HA -0.162 4.578 4.740 0.001 0.000 0.190 21 N C 2.054 177.556 175.510 -0.014 0.000 1.030 21 N CA 1.725 54.754 53.050 -0.034 0.000 0.849 21 N CB -0.838 37.684 38.487 0.059 0.000 1.012 21 N HN 0.269 nan 8.380 nan 0.000 0.423 22 S N 1.133 116.854 115.700 0.034 0.000 2.382 22 S HA -0.086 4.385 4.470 0.001 0.000 0.228 22 S C 1.774 176.426 174.600 0.087 0.000 1.027 22 S CA 0.911 59.152 58.200 0.070 0.000 0.991 22 S CB -0.175 63.063 63.200 0.063 0.000 0.823 22 S HN 0.424 nan 8.310 nan 0.000 0.469 23 E N 1.214 121.437 120.200 0.038 0.000 2.077 23 E HA -0.179 4.171 4.350 0.001 0.000 0.193 23 E C 2.377 178.993 176.600 0.027 0.000 0.989 23 E CA 1.056 57.476 56.400 0.034 0.000 0.800 23 E CB -0.146 29.556 29.700 0.003 0.000 0.746 23 E HN 0.558 nan 8.360 nan 0.000 0.452 24 Q N -0.311 119.443 119.800 -0.076 0.000 2.050 24 Q HA -0.215 4.125 4.340 0.001 0.000 0.202 24 Q C 2.006 178.055 176.000 0.082 0.000 0.980 24 Q CA 1.480 57.251 55.803 -0.053 0.000 0.840 24 Q CB -0.276 28.347 28.738 -0.193 0.000 0.898 24 Q HN 0.345 nan 8.270 nan 0.000 0.424 25 Y N 1.911 122.207 120.300 -0.006 0.000 2.128 25 Y HA -0.231 4.320 4.550 0.001 0.000 0.284 25 Y C 1.935 177.865 175.900 0.049 0.000 1.154 25 Y CA 1.566 59.681 58.100 0.024 0.000 1.149 25 Y CB -0.118 38.349 38.460 0.012 0.000 0.976 25 Y HN 0.132 nan 8.280 nan 0.000 0.505 26 N N -1.194 117.589 118.700 0.139 0.000 2.216 26 N HA -0.213 4.528 4.740 0.001 0.000 0.183 26 N C 1.770 177.310 175.510 0.051 0.000 1.017 26 N CA 1.304 54.401 53.050 0.079 0.000 0.861 26 N CB -0.799 37.763 38.487 0.125 0.000 0.986 26 N HN 0.425 nan 8.380 nan 0.000 0.428 27 Y N 2.608 122.898 120.300 -0.017 0.000 2.151 27 Y HA -0.234 4.317 4.550 0.001 0.000 0.284 27 Y C 2.301 178.190 175.900 -0.017 0.000 1.166 27 Y CA 1.620 59.708 58.100 -0.021 0.000 1.163 27 Y CB -0.506 37.937 38.460 -0.029 0.000 0.974 27 Y HN 0.028 nan 8.280 nan 0.000 0.511 28 N N -0.375 118.324 118.700 -0.001 0.000 2.149 28 N HA -0.163 4.578 4.740 0.001 0.000 0.188 28 N C 1.595 177.081 175.510 -0.040 0.000 1.019 28 N CA 1.843 54.864 53.050 -0.049 0.000 0.857 28 N CB -0.397 38.052 38.487 -0.063 0.000 0.997 28 N HN 0.303 nan 8.380 nan 0.000 0.426 29 S N -0.592 115.045 115.700 -0.104 0.000 2.593 29 S HA 0.066 4.536 4.470 0.001 0.000 0.217 29 S C 0.641 175.310 174.600 0.115 0.000 0.966 29 S CA -0.075 58.102 58.200 -0.039 0.000 0.914 29 S CB -0.104 63.007 63.200 -0.149 0.000 0.776 29 S HN 0.535 nan 8.310 nan 0.000 0.523 30 S N 1.008 116.679 115.700 -0.049 0.000 2.624 30 S HA 0.328 4.799 4.470 0.001 0.000 0.263 30 S C 1.041 175.470 174.600 -0.286 0.000 1.287 30 S CA -0.632 57.485 58.200 -0.138 0.000 0.990 30 S CB 0.302 63.351 63.200 -0.253 0.000 0.950 30 S HN 0.285 nan 8.310 nan 0.000 0.561 31 L N 0.968 122.024 121.223 -0.278 0.000 2.465 31 L HA -0.028 4.312 4.340 0.001 0.000 0.224 31 L C 1.752 178.368 176.870 -0.424 0.000 1.145 31 L CA 0.865 55.483 54.840 -0.369 0.000 0.834 31 L CB -0.929 41.061 42.059 -0.115 0.000 0.944 31 L HN 0.711 nan 8.230 nan 0.000 0.451 32 N N -0.326 118.127 118.700 -0.412 0.000 2.463 32 N HA 0.005 4.745 4.740 0.001 0.000 0.181 32 N C 0.974 176.168 175.510 -0.527 0.000 1.078 32 N CA 0.302 53.107 53.050 -0.408 0.000 0.902 32 N CB 0.184 38.485 38.487 -0.309 0.000 0.970 32 N HN 0.263 nan 8.380 nan 0.000 0.451 33 G N -0.055 108.381 108.800 -0.607 0.000 2.547 33 G HA2 0.194 4.155 3.960 0.001 0.000 0.291 33 G HA3 0.194 4.155 3.960 0.001 0.000 0.291 33 G C -0.180 174.617 174.900 -0.172 0.000 1.211 33 G CA -0.525 44.337 45.100 -0.397 0.000 0.950 33 G HN -0.010 nan 8.290 nan 0.000 0.504 34 E N -1.111 119.072 120.200 -0.030 0.000 2.390 34 E HA 0.258 4.608 4.350 0.001 0.000 0.261 34 E C -0.478 176.189 176.600 0.111 0.000 1.076 34 E CA -0.246 56.161 56.400 0.012 0.000 0.905 34 E CB 2.171 31.881 29.700 0.017 0.000 0.984 34 E HN 0.172 nan 8.360 nan 0.000 0.427 35 V N 1.188 121.150 119.914 0.080 0.000 2.680 35 V HA 0.498 4.618 4.120 0.001 0.000 0.309 35 V C -1.006 175.067 176.094 -0.035 0.000 1.052 35 V CA -0.260 62.070 62.300 0.050 0.000 0.908 35 V CB 2.111 33.985 31.823 0.085 0.000 1.001 35 V HN 0.668 nan 8.190 nan 0.000 0.431 36 S N 3.963 119.616 115.700 -0.078 0.000 2.549 36 S HA 0.778 5.249 4.470 0.001 0.000 0.280 36 S C -1.125 173.202 174.600 -0.454 0.000 1.109 36 S CA -0.522 57.445 58.200 -0.388 0.000 0.905 36 S CB 1.866 64.665 63.200 -0.668 0.000 1.081 36 S HN 1.027 nan 8.310 nan 0.000 0.477 37 V N 2.713 122.190 119.914 -0.728 0.000 2.789 37 V HA 0.719 4.839 4.120 0.001 0.000 0.311 37 V C -1.869 173.798 176.094 -0.712 0.000 1.073 37 V CA -0.533 61.339 62.300 -0.714 0.000 0.921 37 V CB 1.619 32.992 31.823 -0.749 0.000 1.009 37 V HN 0.932 nan 8.190 nan 0.000 0.426 38 W N 4.608 125.736 121.300 -0.287 0.000 2.785 38 W HA 0.668 5.328 4.660 0.001 0.000 0.333 38 W C -1.194 175.152 176.519 -0.289 0.000 1.062 38 W CA -0.716 56.457 57.345 -0.286 0.000 1.233 38 W CB 2.226 31.534 29.460 -0.254 0.000 1.413 38 W HN 0.386 nan 8.180 nan 0.000 0.489 39 V N 3.670 123.500 119.914 -0.140 0.000 2.384 39 V HA 0.285 4.406 4.120 0.001 0.000 0.287 39 V C -0.980 174.953 176.094 -0.268 0.000 1.020 39 V CA -0.761 61.478 62.300 -0.102 0.000 0.850 39 V CB 0.918 32.712 31.823 -0.049 0.000 0.987 39 V HN 0.293 nan 8.190 nan 0.000 0.436 40 Y N 2.933 123.250 120.300 0.027 0.000 2.335 40 Y HA 0.696 5.247 4.550 0.001 0.000 0.339 40 Y C 0.521 176.224 175.900 -0.328 0.000 0.987 40 Y CA -0.553 57.443 58.100 -0.175 0.000 1.140 40 Y CB 1.654 40.014 38.460 -0.166 0.000 1.173 40 Y HN 0.678 nan 8.280 nan 0.000 0.486 41 A N 4.181 126.808 122.820 -0.321 0.000 2.271 41 A HA 0.646 4.966 4.320 0.001 0.000 0.317 41 A C -1.595 175.527 177.584 -0.771 0.000 1.245 41 A CA -0.607 51.179 52.037 -0.419 0.000 0.857 41 A CB -0.015 18.772 19.000 -0.355 0.000 1.175 41 A HN 0.726 nan 8.150 nan 0.000 0.512 42 Y N 1.710 121.794 120.300 -0.359 0.000 2.328 42 Y HA 0.493 5.043 4.550 0.001 0.000 0.337 42 Y C -0.382 175.307 175.900 -0.351 0.000 1.008 42 Y CA 0.045 57.979 58.100 -0.277 0.000 1.129 42 Y CB 0.916 39.350 38.460 -0.043 0.000 1.185 42 Y HN 0.640 nan 8.280 nan 0.000 0.476 43 Y N -0.353 120.057 120.300 0.184 0.000 2.488 43 Y HA 0.204 4.754 4.550 0.001 0.000 0.325 43 Y C 1.499 177.475 175.900 0.126 0.000 1.204 43 Y CA -0.991 57.184 58.100 0.126 0.000 1.229 43 Y CB 1.335 39.839 38.460 0.075 0.000 1.274 43 Y HN 0.627 nan 8.280 nan 0.000 0.493 44 S N -0.761 115.109 115.700 0.283 0.000 2.423 44 S HA -0.184 4.286 4.470 0.001 0.000 0.231 44 S C 1.057 175.741 174.600 0.141 0.000 1.014 44 S CA 1.335 59.644 58.200 0.181 0.000 0.965 44 S CB -0.511 62.792 63.200 0.172 0.000 0.785 44 S HN 0.817 nan 8.310 nan 0.000 0.495 45 D N 0.719 121.206 120.400 0.144 0.000 2.363 45 D HA 0.208 4.848 4.640 0.001 0.000 0.226 45 D C 1.438 177.803 176.300 0.107 0.000 1.020 45 D CA 0.707 54.760 54.000 0.089 0.000 0.892 45 D CB -0.769 40.053 40.800 0.036 0.000 0.900 45 D HN 0.627 nan 8.370 nan 0.000 0.531 46 G N -0.190 108.706 108.800 0.161 0.000 2.175 46 G HA2 -0.281 3.680 3.960 0.001 0.000 0.244 46 G HA3 -0.281 3.680 3.960 0.001 0.000 0.244 46 G C 0.424 175.454 174.900 0.217 0.000 0.982 46 G CA 0.416 45.617 45.100 0.168 0.000 0.641 46 G HN 0.834 nan 8.290 nan 0.000 0.527 47 S N -0.858 114.997 115.700 0.259 0.000 2.632 47 S HA 0.767 5.238 4.470 0.001 0.000 0.267 47 S C -0.134 174.645 174.600 0.297 0.000 1.276 47 S CA -0.060 58.329 58.200 0.314 0.000 0.998 47 S CB 2.598 65.995 63.200 0.329 0.000 0.953 47 S HN 1.218 nan 8.310 nan 0.000 0.547 48 V N 1.769 121.824 119.914 0.234 0.000 2.569 48 V HA 0.415 4.535 4.120 0.001 0.000 0.301 48 V C -0.797 175.359 176.094 0.104 0.000 1.044 48 V CA -0.778 61.529 62.300 0.011 0.000 0.874 48 V CB 1.351 33.141 31.823 -0.056 0.000 1.002 48 V HN 0.896 nan 8.190 nan 0.000 0.424 49 L N 5.629 126.857 121.223 0.009 0.000 2.281 49 L HA 0.657 4.998 4.340 0.001 0.000 0.285 49 L C -0.239 176.605 176.870 -0.044 0.000 1.074 49 L CA 0.252 55.123 54.840 0.052 0.000 0.817 49 L CB 1.451 43.583 42.059 0.122 0.000 1.168 49 L HN 0.572 nan 8.230 nan 0.000 0.434 50 V N 7.328 127.224 119.914 -0.030 0.000 2.427 50 V HA 0.555 4.675 4.120 0.001 0.000 0.286 50 V C -0.196 175.820 176.094 -0.130 0.000 1.034 50 V CA -0.458 61.755 62.300 -0.145 0.000 0.893 50 V CB 1.503 33.244 31.823 -0.137 0.000 0.982 50 V HN 0.710 nan 8.190 nan 0.000 0.452 51 I N 6.343 126.828 120.570 -0.141 0.000 2.406 51 I HA 0.495 4.666 4.170 0.001 0.000 0.290 51 I C -0.449 175.628 176.117 -0.068 0.000 0.999 51 I CA -0.439 60.809 61.300 -0.086 0.000 1.124 51 I CB 1.840 39.785 38.000 -0.091 0.000 1.289 51 I HN 0.682 nan 8.210 nan 0.000 0.441 52 N N 5.960 124.664 118.700 0.007 0.000 2.269 52 N HA 0.514 5.255 4.740 0.001 0.000 0.304 52 N C -1.426 173.969 175.510 -0.193 0.000 1.072 52 N CA -0.711 52.224 53.050 -0.190 0.000 0.802 52 N CB 2.196 40.667 38.487 -0.027 0.000 1.348 52 N HN 0.556 nan 8.380 nan 0.000 0.484 53 K N 2.007 122.194 120.400 -0.355 0.000 2.468 53 K HA 0.464 4.784 4.320 0.001 0.000 0.252 53 K C -1.655 174.767 176.600 -0.297 0.000 0.932 53 K CA -0.710 55.441 56.287 -0.227 0.000 0.794 53 K CB 0.877 33.291 32.500 -0.142 0.000 1.241 53 K HN 0.622 nan 8.250 nan 0.000 0.428 54 N N 1.653 120.241 118.700 -0.186 0.000 2.448 54 N HA 0.281 5.022 4.740 0.001 0.000 0.279 54 N C -1.562 173.897 175.510 -0.086 0.000 1.025 54 N CA -0.429 52.523 53.050 -0.163 0.000 0.898 54 N CB 2.042 40.457 38.487 -0.121 0.000 1.303 54 N HN 0.489 nan 8.380 nan 0.000 0.495 55 S N 0.716 116.370 115.700 -0.076 0.000 2.638 55 S HA 0.335 4.805 4.470 0.001 0.000 0.274 55 S C -1.268 173.279 174.600 -0.089 0.000 1.157 55 S CA -0.589 57.575 58.200 -0.061 0.000 0.826 55 S CB 1.901 65.082 63.200 -0.032 0.000 1.139 55 S HN 0.534 nan 8.310 nan 0.000 0.474 56 Q N 0.419 120.117 119.800 -0.170 0.000 2.260 56 Q HA 0.434 4.774 4.340 0.001 0.000 0.242 56 Q C -0.347 175.488 176.000 -0.276 0.000 0.932 56 Q CA -0.092 55.468 55.803 -0.406 0.000 0.891 56 Q CB 0.357 28.635 28.738 -0.766 0.000 1.222 56 Q HN 0.800 nan 8.270 nan 0.000 0.453 57 Y N -0.611 119.649 120.300 -0.066 0.000 2.760 57 Y HA -0.442 4.109 4.550 0.002 0.000 0.484 57 Y C -0.366 175.537 175.900 0.005 0.000 1.172 57 Y CA 1.882 59.951 58.100 -0.052 0.000 2.808 57 Y CB -1.674 36.743 38.460 -0.071 0.000 0.948 57 Y HN 0.728 nan 8.280 nan 0.000 0.551 58 K N -0.805 119.683 120.400 0.147 0.000 2.579 58 K HA 0.830 5.151 4.320 0.001 0.000 0.284 58 K C -1.714 174.918 176.600 0.052 0.000 0.990 58 K CA -0.423 55.909 56.287 0.075 0.000 0.880 58 K CB 3.079 35.596 32.500 0.028 0.000 1.488 58 K HN 0.297 nan 8.250 nan 0.000 0.425 59 V N -0.525 119.421 119.914 0.054 0.000 3.147 59 V HA 0.925 5.045 4.120 0.001 0.000 0.299 59 V C -1.317 174.816 176.094 0.064 0.000 1.302 59 V CA 0.426 62.749 62.300 0.038 0.000 1.015 59 V CB 2.061 33.893 31.823 0.015 0.000 1.086 59 V HN 1.289 nan 8.190 nan 0.000 0.437 60 G N 3.970 112.782 108.800 0.021 0.000 2.576 60 G HA2 0.677 4.638 3.960 0.001 0.000 0.290 60 G HA3 0.677 4.638 3.960 0.001 0.000 0.290 60 G C -2.159 172.738 174.900 -0.007 0.000 1.442 60 G CA -0.498 44.620 45.100 0.030 0.000 0.792 60 G HN 0.809 nan 8.290 nan 0.000 0.491 61 I N 0.419 120.990 120.570 0.002 0.000 2.686 61 I HA 0.629 4.799 4.170 0.001 0.000 0.295 61 I C -0.443 175.691 176.117 0.028 0.000 1.114 61 I CA -0.928 60.368 61.300 -0.006 0.000 1.038 61 I CB 2.501 40.480 38.000 -0.035 0.000 1.238 61 I HN 0.494 nan 8.210 nan 0.000 0.420 62 S N 5.101 120.817 115.700 0.027 0.000 2.614 62 S HA 0.568 5.038 4.470 0.001 0.000 0.288 62 S C -1.295 173.328 174.600 0.037 0.000 1.137 62 S CA -0.523 57.703 58.200 0.044 0.000 0.992 62 S CB 1.209 64.436 63.200 0.044 0.000 1.026 62 S HN 0.531 nan 8.310 nan 0.000 0.486 63 E N 2.485 122.717 120.200 0.052 0.000 2.292 63 E HA 0.337 4.688 4.350 0.001 0.000 0.272 63 E C -0.181 176.463 176.600 0.074 0.000 0.881 63 E CA -0.575 55.854 56.400 0.047 0.000 0.754 63 E CB 1.895 31.617 29.700 0.035 0.000 1.201 63 E HN 0.811 nan 8.360 nan 0.000 0.425 64 T N -0.983 113.613 114.554 0.070 0.000 2.802 64 T HA 0.093 4.444 4.350 0.001 0.000 0.305 64 T C 1.217 176.011 174.700 0.158 0.000 1.053 64 T CA -0.483 61.685 62.100 0.114 0.000 1.058 64 T CB 0.354 69.282 68.868 0.100 0.000 0.988 64 T HN 0.454 nan 8.240 nan 0.000 0.539 65 F N 1.327 121.337 119.950 0.101 0.000 2.095 65 F HA -0.050 4.477 4.527 0.001 0.000 0.298 65 F C 2.503 178.374 175.800 0.118 0.000 1.104 65 F CA 1.984 60.062 58.000 0.129 0.000 1.232 65 F CB -0.308 38.805 39.000 0.190 0.000 0.987 65 F HN 0.719 nan 8.300 nan 0.000 0.475 66 K N 0.310 120.748 120.400 0.065 0.000 2.063 66 K HA -0.180 4.140 4.320 0.001 0.000 0.208 66 K C 2.131 178.657 176.600 -0.123 0.000 1.048 66 K CA 1.342 57.588 56.287 -0.068 0.000 0.928 66 K CB -0.472 32.101 32.500 0.121 0.000 0.713 66 K HN 0.379 nan 8.250 nan 0.000 0.442 67 A N 0.692 123.482 122.820 -0.051 0.000 2.067 67 A HA 0.008 4.329 4.320 0.001 0.000 0.217 67 A C 1.888 179.446 177.584 -0.042 0.000 1.156 67 A CA 0.677 52.687 52.037 -0.046 0.000 0.683 67 A CB -0.226 18.764 19.000 -0.018 0.000 0.808 67 A HN 0.297 nan 8.150 nan 0.000 0.455 68 L N -0.600 120.588 121.223 -0.059 0.000 2.478 68 L HA 0.013 4.354 4.340 0.001 0.000 0.223 68 L C 0.496 177.382 176.870 0.027 0.000 1.140 68 L CA 0.281 55.114 54.840 -0.012 0.000 0.842 68 L CB -0.195 41.864 42.059 -0.000 0.000 0.953 68 L HN 0.218 nan 8.230 nan 0.000 0.452 69 K N 1.347 121.667 120.400 -0.133 0.000 2.326 69 K HA 0.031 4.352 4.320 0.001 0.000 0.275 69 K C 0.294 176.808 176.600 -0.143 0.000 1.018 69 K CA -0.151 56.045 56.287 -0.152 0.000 0.962 69 K CB 0.602 32.927 32.500 -0.293 0.000 0.953 69 K HN -0.006 nan 8.250 nan 0.000 0.475 70 E N 2.339 122.241 120.200 -0.496 0.000 2.529 70 E HA -0.152 4.199 4.350 0.001 0.000 0.259 70 E C -1.444 175.003 176.600 -0.256 0.000 0.966 70 E CA 0.357 56.264 56.400 -0.822 0.000 0.937 70 E CB 0.344 29.313 29.700 -1.218 0.000 0.923 70 E HN 0.359 nan 8.360 nan 0.000 0.468 71 Y N 4.456 124.601 120.300 -0.259 0.000 2.329 71 Y HA 0.313 4.864 4.550 0.001 0.000 0.328 71 Y C -0.985 174.849 175.900 -0.110 0.000 0.992 71 Y CA -0.942 57.068 58.100 -0.149 0.000 1.151 71 Y CB 0.965 39.363 38.460 -0.103 0.000 1.150 71 Y HN 0.440 nan 8.280 nan 0.000 0.450 72 R N 5.571 125.673 120.500 -0.665 0.000 2.235 72 R HA 0.237 4.578 4.340 0.001 0.000 0.338 72 R C -0.402 175.492 176.300 -0.676 0.000 1.087 72 R CA -0.644 55.170 56.100 -0.477 0.000 0.948 72 R CB 0.661 30.778 30.300 -0.304 0.000 1.099 72 R HN 0.601 nan 8.270 nan 0.000 0.483 73 K N 0.922 121.069 120.400 -0.422 0.000 2.472 73 K HA -0.040 4.280 4.320 0.001 0.000 0.280 73 K C 1.058 177.558 176.600 -0.166 0.000 1.028 73 K CA 1.139 57.289 56.287 -0.229 0.000 1.045 73 K CB 0.460 32.938 32.500 -0.036 0.000 0.902 73 K HN 0.886 nan 8.250 nan 0.000 0.478 74 G N 2.253 110.971 108.800 -0.136 0.000 2.168 74 G HA2 -0.304 3.657 3.960 0.001 0.000 0.263 74 G HA3 -0.304 3.657 3.960 0.001 0.000 0.263 74 G C -0.036 174.772 174.900 -0.153 0.000 0.977 74 G CA 0.327 45.365 45.100 -0.103 0.000 0.659 74 G HN 0.603 nan 8.290 nan 0.000 0.533 75 Q N -1.109 118.565 119.800 -0.210 0.000 2.572 75 Q HA 0.540 4.881 4.340 0.001 0.000 0.284 75 Q C -0.313 175.545 176.000 -0.237 0.000 1.091 75 Q CA -1.149 54.524 55.803 -0.217 0.000 0.840 75 Q CB 1.135 29.776 28.738 -0.161 0.000 1.433 75 Q HN 0.389 nan 8.270 nan 0.000 0.471 76 H N 1.277 120.294 119.070 -0.088 0.000 2.732 76 H HA 0.173 4.730 4.556 0.001 0.000 0.351 76 H C -0.169 175.104 175.328 -0.091 0.000 1.090 76 H CA 0.412 56.421 56.048 -0.064 0.000 1.431 76 H CB 0.740 30.479 29.762 -0.038 0.000 1.447 76 H HN 0.526 nan 8.280 nan 0.000 0.582 77 N N 1.969 120.722 118.700 0.089 0.000 2.305 77 N HA -0.029 4.712 4.740 0.001 0.000 0.248 77 N C -0.715 174.826 175.510 0.052 0.000 1.290 77 N CA -0.092 52.971 53.050 0.023 0.000 0.873 77 N CB 0.676 39.171 38.487 0.013 0.000 1.261 77 N HN 0.510 nan 8.380 nan 0.000 0.504 78 D N 0.776 121.214 120.400 0.063 0.000 2.686 78 D HA -0.152 4.488 4.640 0.001 0.000 0.235 78 D C 1.332 177.681 176.300 0.081 0.000 1.160 78 D CA 1.042 55.073 54.000 0.052 0.000 0.645 78 D CB -1.171 39.641 40.800 0.021 0.000 1.039 78 D HN 0.407 nan 8.370 nan 0.000 0.423 79 S N -1.401 114.373 115.700 0.122 0.000 2.382 79 S HA -0.277 4.194 4.470 0.001 0.000 0.228 79 S C 1.885 176.569 174.600 0.140 0.000 1.027 79 S CA 1.081 59.362 58.200 0.135 0.000 0.991 79 S CB -0.340 62.956 63.200 0.160 0.000 0.823 79 S HN 0.495 nan 8.310 nan 0.000 0.469 80 Y N 2.538 122.884 120.300 0.077 0.000 2.163 80 Y HA -0.037 4.514 4.550 0.001 0.000 0.288 80 Y C 2.153 178.131 175.900 0.130 0.000 1.136 80 Y CA 1.716 59.871 58.100 0.092 0.000 1.147 80 Y CB -0.917 37.572 38.460 0.049 0.000 0.987 80 Y HN 0.310 nan 8.280 nan 0.000 0.509 81 D N -0.322 120.079 120.400 0.001 0.000 2.182 81 D HA -0.166 4.474 4.640 0.001 0.000 0.201 81 D C 1.832 178.063 176.300 -0.114 0.000 0.986 81 D CA 1.449 55.410 54.000 -0.065 0.000 0.847 81 D CB 0.022 40.839 40.800 0.028 0.000 0.942 81 D HN 0.363 nan 8.370 nan 0.000 0.467 82 E N -0.914 119.247 120.200 -0.064 0.000 2.216 82 E HA -0.142 4.209 4.350 0.001 0.000 0.192 82 E C 1.742 178.290 176.600 -0.087 0.000 0.988 82 E CA 0.237 56.599 56.400 -0.063 0.000 0.834 82 E CB -0.418 29.270 29.700 -0.020 0.000 0.772 82 E HN 0.522 nan 8.360 nan 0.000 0.479 83 Y N 2.594 122.775 120.300 -0.198 0.000 2.128 83 Y HA -0.221 4.330 4.550 0.001 0.000 0.284 83 Y C 2.034 177.783 175.900 -0.252 0.000 1.154 83 Y CA 1.775 59.749 58.100 -0.210 0.000 1.149 83 Y CB 0.116 38.422 38.460 -0.257 0.000 0.976 83 Y HN -0.083 nan 8.280 nan 0.000 0.505 84 E N -0.217 119.743 120.200 -0.401 0.000 2.077 84 E HA -0.160 4.191 4.350 0.001 0.000 0.193 84 E C 2.495 178.910 176.600 -0.308 0.000 0.989 84 E CA 1.344 57.526 56.400 -0.363 0.000 0.800 84 E CB -0.693 28.870 29.700 -0.228 0.000 0.746 84 E HN 0.442 nan 8.360 nan 0.000 0.452 85 V N 2.692 122.462 119.914 -0.241 0.000 2.282 85 V HA -0.296 3.825 4.120 0.001 0.000 0.249 85 V C 1.961 177.880 176.094 -0.292 0.000 1.057 85 V CA 1.963 64.141 62.300 -0.203 0.000 1.032 85 V CB -0.595 31.151 31.823 -0.128 0.000 0.645 85 V HN 0.217 nan 8.190 nan 0.000 0.447 86 N N -0.071 118.409 118.700 -0.366 0.000 2.104 86 N HA -0.172 4.568 4.740 0.001 0.000 0.190 86 N C 1.848 176.791 175.510 -0.945 0.000 1.024 86 N CA 1.175 53.836 53.050 -0.647 0.000 0.853 86 N CB -0.435 37.730 38.487 -0.537 0.000 1.008 86 N HN 0.477 nan 8.380 nan 0.000 0.424 87 Q N 0.362 119.786 119.800 -0.626 0.000 2.124 87 Q HA 0.046 4.386 4.340 0.001 0.000 0.202 87 Q C 1.962 177.824 176.000 -0.230 0.000 0.977 87 Q CA 0.807 56.386 55.803 -0.373 0.000 0.850 87 Q CB -0.631 27.915 28.738 -0.321 0.000 0.901 87 Q HN 0.258 nan 8.270 nan 0.000 0.429 88 S N 0.118 115.666 115.700 -0.253 0.000 2.436 88 S HA 0.008 4.479 4.470 0.001 0.000 0.228 88 S C 1.721 176.190 174.600 -0.219 0.000 1.014 88 S CA 0.172 58.266 58.200 -0.176 0.000 0.950 88 S CB 0.126 63.230 63.200 -0.160 0.000 0.784 88 S HN 0.202 nan 8.310 nan 0.000 0.504 89 I N 0.539 120.903 120.570 -0.343 0.000 2.333 89 I HA -0.027 4.144 4.170 0.001 0.000 0.246 89 I C 1.741 177.707 176.117 -0.253 0.000 1.106 89 I CA 1.047 62.115 61.300 -0.387 0.000 1.411 89 I CB -1.605 36.020 38.000 -0.625 0.000 1.082 89 I HN 0.279 nan 8.210 nan 0.000 0.420 90 Y N -0.142 120.038 120.300 -0.200 0.000 2.274 90 Y HA -0.112 4.438 4.550 0.001 0.000 0.290 90 Y C 0.806 176.709 175.900 0.006 0.000 1.145 90 Y CA 0.107 58.136 58.100 -0.117 0.000 1.203 90 Y CB -0.896 37.518 38.460 -0.076 0.000 0.984 90 Y HN 0.152 nan 8.280 nan 0.000 0.533 91 Y N 0.391 120.692 120.300 0.002 0.000 2.442 91 Y HA 0.438 4.988 4.550 0.001 0.000 0.330 91 Y C -2.858 173.010 175.900 -0.054 0.000 1.100 91 Y CA -3.477 54.609 58.100 -0.024 0.000 1.034 91 Y CB 1.781 40.240 38.460 -0.001 0.000 1.285 91 Y HN -0.281 nan 8.280 nan 0.000 0.440 92 P HA 0.069 nan 4.420 nan 0.000 0.263 92 P C -0.836 176.320 177.300 -0.241 0.000 1.195 92 P CA 0.891 63.752 63.100 -0.398 0.000 0.762 92 P CB 0.257 31.689 31.700 -0.447 0.000 0.799 93 N N 0.918 119.555 118.700 -0.105 0.000 2.747 93 N HA -0.167 4.573 4.740 0.001 0.000 0.249 93 N C 0.980 176.531 175.510 0.068 0.000 1.107 93 N CA 0.844 53.884 53.050 -0.017 0.000 0.707 93 N CB -1.772 36.714 38.487 -0.002 0.000 1.054 93 N HN 0.670 nan 8.380 nan 0.000 0.555 94 G N -1.270 107.580 108.800 0.083 0.000 2.939 94 G HA2 0.445 4.405 3.960 0.001 0.000 0.210 94 G HA3 0.445 4.405 3.960 0.001 0.000 0.210 94 G C 0.666 175.581 174.900 0.025 0.000 1.160 94 G CA 0.483 45.661 45.100 0.131 0.000 0.770 94 G HN 0.517 nan 8.290 nan 0.000 0.543 95 G N -0.868 107.919 108.800 -0.022 0.000 3.015 95 G HA2 0.452 4.412 3.960 0.001 0.000 0.281 95 G HA3 0.452 4.412 3.960 0.001 0.000 0.281 95 G C -1.575 173.315 174.900 -0.018 0.000 1.386 95 G CA -0.340 44.728 45.100 -0.053 0.000 0.959 95 G HN -0.101 nan 8.290 nan 0.000 0.522 96 D N -0.216 120.179 120.400 -0.009 0.000 2.963 96 D HA 0.535 5.175 4.640 0.001 0.000 0.361 96 D C 0.613 176.926 176.300 0.022 0.000 1.317 96 D CA -0.287 53.731 54.000 0.030 0.000 0.832 96 D CB 0.358 41.207 40.800 0.082 0.000 1.135 96 D HN 0.560 nan 8.370 nan 0.000 0.476 97 A N 0.394 123.205 122.820 -0.016 0.000 2.304 97 A HA 0.492 4.813 4.320 0.001 0.000 0.271 97 A C 0.914 178.510 177.584 0.021 0.000 1.091 97 A CA -0.435 51.591 52.037 -0.017 0.000 0.812 97 A CB 0.688 19.654 19.000 -0.057 0.000 1.056 97 A HN 0.330 nan 8.150 nan 0.000 0.489 98 R N 0.006 120.525 120.500 0.031 0.000 2.586 98 R HA 0.156 4.496 4.340 0.001 0.000 0.306 98 R C -0.620 175.712 176.300 0.054 0.000 1.079 98 R CA 0.182 56.310 56.100 0.046 0.000 1.083 98 R CB -0.219 30.110 30.300 0.049 0.000 1.306 98 R HN 0.726 nan 8.270 nan 0.000 0.567 99 K N -2.036 118.400 120.400 0.060 0.000 2.562 99 K HA 0.121 4.442 4.320 0.001 0.000 0.267 99 K C -0.468 176.214 176.600 0.136 0.000 0.938 99 K CA -0.826 55.520 56.287 0.099 0.000 0.840 99 K CB 0.559 33.102 32.500 0.071 0.000 1.390 99 K HN -0.138 nan 8.250 nan 0.000 0.428 100 F N 1.538 121.513 119.950 0.043 0.000 2.234 100 F HA 0.070 4.598 4.527 0.001 0.000 0.296 100 F C 0.514 176.378 175.800 0.106 0.000 1.089 100 F CA 1.079 59.116 58.000 0.061 0.000 1.343 100 F CB 0.446 39.485 39.000 0.065 0.000 1.040 100 F HN 0.703 nan 8.300 nan 0.000 0.498 101 H N 0.139 119.338 119.070 0.215 0.000 2.840 101 H HA 0.244 4.800 4.556 0.001 0.000 0.340 101 H C -1.116 174.264 175.328 0.087 0.000 1.004 101 H CA -0.608 55.512 56.048 0.120 0.000 1.288 101 H CB 1.754 31.669 29.762 0.255 0.000 1.607 101 H HN 0.023 nan 8.280 nan 0.000 0.522 102 S N 3.472 118.902 115.700 -0.450 0.000 2.499 102 S HA 0.045 4.515 4.470 0.001 0.000 0.275 102 S C 0.787 175.173 174.600 -0.357 0.000 1.257 102 S CA -0.378 57.651 58.200 -0.286 0.000 1.050 102 S CB 0.069 63.156 63.200 -0.190 0.000 0.937 102 S HN 0.817 nan 8.310 nan 0.000 0.490 103 N N 3.707 122.349 118.700 -0.097 0.000 2.520 103 N HA -0.027 4.713 4.740 0.001 0.000 0.185 103 N C 1.621 177.115 175.510 -0.026 0.000 1.068 103 N CA 0.768 53.825 53.050 0.012 0.000 0.911 103 N CB -0.059 38.456 38.487 0.047 0.000 0.961 103 N HN 0.698 nan 8.380 nan 0.000 0.446 104 A N 0.874 123.629 122.820 -0.108 0.000 2.119 104 A HA -0.025 4.296 4.320 0.001 0.000 0.216 104 A C 0.675 178.212 177.584 -0.078 0.000 1.152 104 A CA 0.536 52.465 52.037 -0.179 0.000 0.708 104 A CB 0.063 18.951 19.000 -0.185 0.000 0.805 104 A HN 0.161 nan 8.150 nan 0.000 0.460 105 K N 1.214 121.598 120.400 -0.025 0.000 2.368 105 K HA 0.272 4.593 4.320 0.001 0.000 0.282 105 K C -2.674 174.078 176.600 0.253 0.000 1.035 105 K CA -1.816 54.513 56.287 0.070 0.000 0.973 105 K CB 0.244 32.770 32.500 0.044 0.000 0.957 105 K HN 0.073 nan 8.250 nan 0.000 0.474 106 P HA 0.001 nan 4.420 nan 0.000 0.265 106 P C 0.054 177.437 177.300 0.139 0.000 1.193 106 P CA -0.059 63.130 63.100 0.147 0.000 0.765 106 P CB 0.639 32.361 31.700 0.038 0.000 0.823 107 R N 1.674 122.243 120.500 0.116 0.000 2.246 107 R HA 0.389 4.730 4.340 0.001 0.000 0.199 107 R C 0.684 176.988 176.300 0.006 0.000 0.984 107 R CA 0.329 56.479 56.100 0.083 0.000 1.015 107 R CB -0.202 30.155 30.300 0.096 0.000 0.930 107 R HN 0.571 nan 8.270 nan 0.000 0.475 108 A N 0.306 123.135 122.820 0.014 0.000 2.586 108 A HA 0.644 4.965 4.320 0.001 0.000 0.290 108 A C -1.534 176.028 177.584 -0.038 0.000 1.086 108 A CA -0.651 51.314 52.037 -0.119 0.000 0.665 108 A CB 1.367 20.244 19.000 -0.206 0.000 1.279 108 A HN -0.019 nan 8.150 nan 0.000 0.423 109 I N 0.844 121.192 120.570 -0.371 0.000 2.534 109 I HA 0.422 4.593 4.170 0.001 0.000 0.288 109 I C -0.488 175.447 176.117 -0.304 0.000 1.077 109 I CA -0.086 61.001 61.300 -0.355 0.000 1.051 109 I CB 1.778 39.309 38.000 -0.782 0.000 1.234 109 I HN 0.886 nan 8.210 nan 0.000 0.425 110 Q N 5.863 125.810 119.800 0.245 0.000 2.333 110 Q HA 0.673 5.013 4.340 0.001 0.000 0.267 110 Q C -1.517 174.656 176.000 0.289 0.000 1.012 110 Q CA -0.606 55.389 55.803 0.319 0.000 0.824 110 Q CB 2.477 31.503 28.738 0.479 0.000 1.290 110 Q HN 0.579 nan 8.270 nan 0.000 0.449 111 I N 5.121 125.829 120.570 0.231 0.000 2.378 111 I HA 0.427 4.597 4.170 0.001 0.000 0.291 111 I C -0.535 175.842 176.117 0.435 0.000 0.992 111 I CA -0.588 60.898 61.300 0.311 0.000 1.154 111 I CB 1.408 39.641 38.000 0.389 0.000 1.315 111 I HN 0.524 nan 8.210 nan 0.000 0.448 112 I N 5.752 126.581 120.570 0.431 0.000 2.509 112 I HA 0.431 4.602 4.170 0.001 0.000 0.293 112 I C -0.957 175.425 176.117 0.441 0.000 1.020 112 I CA -0.541 61.072 61.300 0.522 0.000 1.088 112 I CB 2.019 40.311 38.000 0.487 0.000 1.267 112 I HN 0.332 nan 8.210 nan 0.000 0.430 113 F N 2.708 122.996 119.950 0.563 0.000 2.492 113 F HA 0.355 4.883 4.527 0.001 0.000 0.327 113 F C 0.901 176.987 175.800 0.476 0.000 1.079 113 F CA -0.450 57.813 58.000 0.438 0.000 0.967 113 F CB 2.035 41.182 39.000 0.245 0.000 1.169 113 F HN 0.467 nan 8.300 nan 0.000 0.472 114 S N 2.556 118.621 115.700 0.607 0.000 2.580 114 S HA 0.125 4.596 4.470 0.001 0.000 0.266 114 S C -1.859 172.943 174.600 0.336 0.000 1.354 114 S CA -0.885 57.577 58.200 0.437 0.000 1.008 114 S CB 0.641 64.014 63.200 0.287 0.000 0.898 114 S HN 0.488 nan 8.310 nan 0.000 0.555 115 P HA 0.041 nan 4.420 nan 0.000 0.242 115 P C 0.941 178.277 177.300 0.059 0.000 1.197 115 P CA 0.583 63.775 63.100 0.152 0.000 0.765 115 P CB -0.397 31.333 31.700 0.051 0.000 0.936 116 S N -1.861 113.801 115.700 -0.063 0.000 2.603 116 S HA 0.065 4.535 4.470 0.001 0.000 0.220 116 S C 0.848 175.211 174.600 -0.395 0.000 0.967 116 S CA -0.357 57.650 58.200 -0.321 0.000 0.920 116 S CB -0.972 61.976 63.200 -0.421 0.000 0.773 116 S HN -0.003 nan 8.310 nan 0.000 0.529 117 V N 2.815 122.645 119.914 -0.139 0.000 2.881 117 V HA 0.310 4.431 4.120 0.001 0.000 0.303 117 V C -0.056 175.879 176.094 -0.265 0.000 1.070 117 V CA -0.747 61.423 62.300 -0.217 0.000 1.074 117 V CB 1.238 32.901 31.823 -0.267 0.000 1.012 117 V HN 0.520 nan 8.190 nan 0.000 0.482 118 N N 4.408 122.929 118.700 -0.299 0.000 2.426 118 N HA 0.094 4.835 4.740 0.001 0.000 0.257 118 N C 0.607 175.859 175.510 -0.431 0.000 1.002 118 N CA 0.160 53.036 53.050 -0.290 0.000 0.942 118 N CB 1.615 39.989 38.487 -0.189 0.000 1.112 118 N HN 0.557 nan 8.380 nan 0.000 0.499 119 V N 5.616 125.215 119.914 -0.525 0.000 2.469 119 V HA -0.160 3.960 4.120 0.001 0.000 0.251 119 V C 2.042 177.876 176.094 -0.433 0.000 1.064 119 V CA 1.776 63.692 62.300 -0.640 0.000 1.066 119 V CB -0.244 31.161 31.823 -0.696 0.000 0.667 119 V HN 0.645 nan 8.190 nan 0.000 0.461 120 R N -0.000 120.322 120.500 -0.296 0.000 2.280 120 R HA -0.050 4.291 4.340 0.001 0.000 0.207 120 R C 1.993 178.161 176.300 -0.219 0.000 1.043 120 R CA 1.443 57.420 56.100 -0.204 0.000 1.006 120 R CB -0.413 29.807 30.300 -0.133 0.000 0.885 120 R HN 0.764 nan 8.270 nan 0.000 0.467 121 T N -2.085 112.298 114.554 -0.286 0.000 3.086 121 T HA 0.218 4.569 4.350 0.001 0.000 0.250 121 T C 0.839 175.319 174.700 -0.367 0.000 1.074 121 T CA -0.195 61.729 62.100 -0.294 0.000 0.988 121 T CB -0.020 68.691 68.868 -0.261 0.000 0.988 121 T HN -0.049 nan 8.240 nan 0.000 0.530 122 I N 1.893 122.198 120.570 -0.441 0.000 2.648 122 I HA 0.275 4.446 4.170 0.001 0.000 0.284 122 I C 0.214 176.184 176.117 -0.245 0.000 1.153 122 I CA 0.064 61.085 61.300 -0.464 0.000 1.426 122 I CB 0.574 38.157 38.000 -0.695 0.000 1.381 122 I HN 0.080 nan 8.210 nan 0.000 0.571 123 K N 6.985 127.298 120.400 -0.145 0.000 2.498 123 K HA 0.623 4.944 4.320 0.001 0.000 0.254 123 K C -1.127 175.547 176.600 0.124 0.000 0.933 123 K CA -0.735 55.513 56.287 -0.066 0.000 0.806 123 K CB 2.751 35.010 32.500 -0.402 0.000 1.301 123 K HN 0.508 nan 8.250 nan 0.000 0.432 124 M N 1.851 121.595 119.600 0.239 0.000 2.395 124 M HA 0.553 5.034 4.480 0.001 0.000 0.307 124 M C -1.663 174.788 176.300 0.251 0.000 1.091 124 M CA -0.529 54.932 55.300 0.267 0.000 0.919 124 M CB 1.967 34.760 32.600 0.322 0.000 1.662 124 M HN 0.794 nan 8.290 nan 0.000 0.440 125 A N 4.710 127.654 122.820 0.207 0.000 2.394 125 A HA 0.413 4.733 4.320 0.001 0.000 0.333 125 A C -0.835 176.831 177.584 0.137 0.000 1.397 125 A CA -0.604 51.532 52.037 0.166 0.000 0.884 125 A CB 0.295 19.385 19.000 0.150 0.000 1.147 125 A HN 0.811 nan 8.150 nan 0.000 0.505 126 K N 3.101 123.566 120.400 0.108 0.000 2.266 126 K HA 0.485 4.806 4.320 0.001 0.000 0.274 126 K C 0.434 177.074 176.600 0.067 0.000 1.090 126 K CA -0.079 56.258 56.287 0.084 0.000 0.925 126 K CB 0.498 32.998 32.500 0.000 0.000 1.225 126 K HN 0.700 nan 8.250 nan 0.000 0.458 127 G N 2.535 111.383 108.800 0.082 0.000 2.511 127 G HA2 0.121 4.082 3.960 0.001 0.000 0.316 127 G HA3 0.121 4.082 3.960 0.001 0.000 0.316 127 G C -0.351 174.584 174.900 0.058 0.000 1.210 127 G CA -0.848 44.286 45.100 0.056 0.000 0.969 127 G HN 0.783 nan 8.290 nan 0.000 0.492 128 N N -0.986 117.727 118.700 0.021 0.000 2.290 128 N HA 0.310 5.050 4.740 0.001 0.000 0.269 128 N C 1.360 176.878 175.510 0.013 0.000 1.295 128 N CA 0.223 53.278 53.050 0.007 0.000 0.932 128 N CB 0.284 38.747 38.487 -0.041 0.000 1.128 128 N HN 0.472 nan 8.380 nan 0.000 0.532 129 A N -0.977 121.819 122.820 -0.041 0.000 2.121 129 A HA 0.004 4.325 4.320 0.001 0.000 0.218 129 A C 1.624 179.200 177.584 -0.012 0.000 1.154 129 A CA 1.455 53.452 52.037 -0.067 0.000 0.679 129 A CB -0.948 17.846 19.000 -0.343 0.000 0.795 129 A HN 0.754 nan 8.150 nan 0.000 0.458 130 V N -4.615 115.252 119.914 -0.078 0.000 3.342 130 V HA 0.336 4.457 4.120 0.001 0.000 0.322 130 V C 0.442 176.478 176.094 -0.097 0.000 1.370 130 V CA 0.342 62.536 62.300 -0.176 0.000 1.170 130 V CB -1.046 30.675 31.823 -0.170 0.000 1.101 130 V HN 0.509 nan 8.190 nan 0.000 0.442 131 S N -0.984 114.697 115.700 -0.032 0.000 3.929 131 S HA -0.111 4.360 4.470 0.001 0.000 0.351 131 S C -0.059 174.539 174.600 -0.004 0.000 1.021 131 S CA 0.599 58.800 58.200 0.002 0.000 1.049 131 S CB -1.724 61.477 63.200 0.002 0.000 0.872 131 S HN 0.770 nan 8.310 nan 0.000 0.479 132 V N 1.402 121.307 119.914 -0.015 0.000 2.378 132 V HA 0.275 4.395 4.120 0.001 0.000 0.288 132 V C -1.372 174.717 176.094 -0.008 0.000 1.016 132 V CA -1.734 60.554 62.300 -0.019 0.000 0.840 132 V CB 1.721 33.511 31.823 -0.055 0.000 0.994 132 V HN 0.074 nan 8.190 nan 0.000 0.431 133 P HA -0.082 nan 4.420 nan 0.000 0.216 133 P C 0.294 177.598 177.300 0.007 0.000 1.150 133 P CA 1.278 64.389 63.100 0.017 0.000 0.837 133 P CB 0.275 31.985 31.700 0.017 0.000 0.786 134 D N -1.842 118.556 120.400 -0.002 0.000 2.714 134 D HA 0.088 4.728 4.640 0.001 0.000 0.264 134 D C 0.090 176.383 176.300 -0.012 0.000 1.231 134 D CA -0.226 53.773 54.000 -0.002 0.000 0.802 134 D CB -0.242 40.568 40.800 0.015 0.000 1.319 134 D HN -0.057 nan 8.370 nan 0.000 0.528 135 E N -0.467 119.683 120.200 -0.083 0.000 4.308 135 E HA -0.300 4.051 4.350 0.001 0.000 0.178 135 E C -0.534 175.792 176.600 -0.457 0.000 1.202 135 E CA 1.367 57.637 56.400 -0.217 0.000 2.440 135 E CB -0.904 28.757 29.700 -0.065 0.000 1.767 135 E HN 0.402 nan 8.360 nan 0.000 0.455 136 Y N -0.387 119.911 120.300 -0.004 0.000 2.492 136 Y HA 0.398 4.948 4.550 0.001 0.000 0.346 136 Y C 1.151 177.048 175.900 -0.004 0.000 0.997 136 Y CA -0.644 57.455 58.100 -0.003 0.000 1.025 136 Y CB 1.175 39.633 38.460 -0.004 0.000 1.263 136 Y HN -0.053 nan 8.280 nan 0.000 0.454 137 L N 0.544 121.853 121.223 0.143 0.000 2.043 137 L HA -0.306 4.035 4.340 0.001 0.000 0.212 137 L C 1.730 178.645 176.870 0.074 0.000 1.075 137 L CA 1.731 56.619 54.840 0.080 0.000 0.752 137 L CB -0.329 41.768 42.059 0.062 0.000 0.891 137 L HN 0.783 nan 8.230 nan 0.000 0.432 138 Q N -0.085 119.767 119.800 0.087 0.000 2.181 138 Q HA -0.192 4.149 4.340 0.001 0.000 0.205 138 Q C 1.757 177.779 176.000 0.037 0.000 0.980 138 Q CA 1.457 57.287 55.803 0.044 0.000 0.862 138 Q CB -0.166 28.581 28.738 0.014 0.000 0.905 138 Q HN 0.542 nan 8.270 nan 0.000 0.429 139 R N -1.254 119.283 120.500 0.062 0.000 2.546 139 R HA 0.361 4.701 4.340 0.001 0.000 0.320 139 R C -0.424 175.899 176.300 0.039 0.000 1.021 139 R CA -0.062 56.062 56.100 0.041 0.000 1.088 139 R CB 0.600 30.927 30.300 0.045 0.000 1.278 139 R HN -0.144 nan 8.270 nan 0.000 0.557 140 S N 1.810 117.535 115.700 0.042 0.000 2.452 140 S HA 0.103 4.573 4.470 0.001 0.000 0.284 140 S C -0.642 173.973 174.600 0.024 0.000 1.171 140 S CA -0.468 57.749 58.200 0.029 0.000 1.064 140 S CB 0.554 63.767 63.200 0.022 0.000 0.967 140 S HN 0.313 nan 8.310 nan 0.000 0.484 141 H N 4.471 123.466 119.070 -0.126 0.000 2.803 141 H HA 0.100 4.657 4.556 0.001 0.000 0.330 141 H C -1.858 173.338 175.328 -0.220 0.000 1.057 141 H CA -1.709 54.194 56.048 -0.241 0.000 1.458 141 H CB 1.008 30.555 29.762 -0.358 0.000 1.470 141 H HN 0.371 nan 8.280 nan 0.000 0.560 142 P HA -0.025 nan 4.420 nan 0.000 0.239 142 P C -0.706 176.528 177.300 -0.109 0.000 1.184 142 P CA 0.666 63.617 63.100 -0.249 0.000 0.760 142 P CB -0.007 31.628 31.700 -0.109 0.000 0.884 143 W N -2.359 118.760 121.300 -0.300 0.000 3.057 143 W HA 0.454 5.114 4.660 0.000 0.000 0.328 143 W C -1.292 175.236 176.519 0.015 0.000 1.232 143 W CA -0.703 56.572 57.345 -0.117 0.000 1.187 143 W CB 0.686 30.081 29.460 -0.108 0.000 1.417 143 W HN -0.385 nan 8.180 nan 0.000 0.569 144 E N 1.090 121.573 120.200 0.471 0.000 2.238 144 E HA 0.511 4.861 4.350 0.001 0.000 0.267 144 E C -0.681 176.234 176.600 0.524 0.000 0.887 144 E CA -0.843 55.813 56.400 0.425 0.000 0.769 144 E CB 2.542 32.380 29.700 0.231 0.000 1.187 144 E HN 0.530 nan 8.360 nan 0.000 0.416 145 A N 1.693 124.815 122.820 0.503 0.000 2.343 145 A HA 0.316 4.637 4.320 0.001 0.000 0.305 145 A C 0.823 178.511 177.584 0.173 0.000 1.308 145 A CA -0.308 51.898 52.037 0.282 0.000 0.949 145 A CB -0.430 18.730 19.000 0.267 0.000 1.148 145 A HN 0.569 nan 8.150 nan 0.000 0.545 146 T N -0.385 114.263 114.554 0.157 0.000 3.134 146 T HA 0.229 4.580 4.350 0.001 0.000 0.260 146 T C 1.508 176.312 174.700 0.173 0.000 1.027 146 T CA 0.588 62.785 62.100 0.163 0.000 0.913 146 T CB 0.399 69.427 68.868 0.266 0.000 1.046 146 T HN 0.647 nan 8.240 nan 0.000 0.553 147 G N 2.136 110.960 108.800 0.041 0.000 2.469 147 G HA2 -0.163 3.797 3.960 0.001 0.000 0.220 147 G HA3 -0.163 3.797 3.960 0.001 0.000 0.220 147 G C 1.275 176.216 174.900 0.069 0.000 1.136 147 G CA 0.724 45.789 45.100 -0.058 0.000 0.759 147 G HN 0.592 nan 8.290 nan 0.000 0.562 148 I N -0.197 120.402 120.570 0.048 0.000 2.530 148 I HA -0.095 4.076 4.170 0.001 0.000 0.257 148 I C 2.219 178.374 176.117 0.064 0.000 1.179 148 I CA 1.127 62.457 61.300 0.049 0.000 1.440 148 I CB 0.021 38.041 38.000 0.033 0.000 1.087 148 I HN 0.120 nan 8.210 nan 0.000 0.440 149 K N -0.467 119.958 120.400 0.041 0.000 2.393 149 K HA 0.013 4.333 4.320 0.001 0.000 0.193 149 K C -0.352 176.228 176.600 -0.033 0.000 1.026 149 K CA -0.068 56.178 56.287 -0.069 0.000 1.064 149 K CB 0.157 32.452 32.500 -0.341 0.000 0.833 149 K HN 0.143 nan 8.250 nan 0.000 0.521 150 Y N 2.059 122.355 120.300 -0.006 0.000 2.402 150 Y HA 0.096 4.647 4.550 0.001 0.000 0.333 150 Y C 0.507 176.517 175.900 0.185 0.000 1.076 150 Y CA -0.288 57.898 58.100 0.143 0.000 1.299 150 Y CB 0.491 39.054 38.460 0.172 0.000 1.197 150 Y HN -0.178 nan 8.280 nan 0.000 0.517 151 R N 3.056 123.719 120.500 0.272 0.000 2.459 151 R HA 0.310 4.650 4.340 0.001 0.000 0.281 151 R C -0.410 176.038 176.300 0.247 0.000 1.050 151 R CA -0.972 55.252 56.100 0.206 0.000 1.055 151 R CB 0.937 31.304 30.300 0.112 0.000 1.045 151 R HN 0.536 nan 8.270 nan 0.000 0.495 152 K N 2.606 123.104 120.400 0.164 0.000 2.339 152 K HA 0.193 4.514 4.320 0.001 0.000 0.286 152 K C -0.072 176.511 176.600 -0.029 0.000 1.050 152 K CA 0.054 56.360 56.287 0.032 0.000 0.956 152 K CB 0.639 33.149 32.500 0.016 0.000 0.990 152 K HN 0.372 nan 8.250 nan 0.000 0.475 153 I N 3.766 124.286 120.570 -0.082 0.000 2.325 153 I HA 0.146 4.317 4.170 0.001 0.000 0.291 153 I C 0.062 176.124 176.117 -0.092 0.000 1.019 153 I CA -0.255 61.003 61.300 -0.071 0.000 1.302 153 I CB 0.703 38.680 38.000 -0.040 0.000 1.401 153 I HN 0.381 nan 8.210 nan 0.000 0.485 154 K N 6.368 126.713 120.400 -0.092 0.000 2.371 154 K HA 0.633 4.954 4.320 0.001 0.000 0.251 154 K C -0.980 175.559 176.600 -0.103 0.000 0.934 154 K CA -1.005 55.229 56.287 -0.089 0.000 0.798 154 K CB 2.065 34.517 32.500 -0.080 0.000 1.204 154 K HN 0.376 nan 8.250 nan 0.000 0.427 155 R N 2.089 122.538 120.500 -0.085 0.000 2.538 155 R HA 0.177 4.518 4.340 0.001 0.000 0.292 155 R C -1.001 175.253 176.300 -0.077 0.000 1.008 155 R CA -0.707 55.341 56.100 -0.087 0.000 0.896 155 R CB 1.240 31.502 30.300 -0.063 0.000 1.187 155 R HN 0.784 nan 8.270 nan 0.000 0.440 156 D N 1.561 121.916 120.400 -0.076 0.000 2.811 156 D HA -0.205 4.436 4.640 0.001 0.000 0.231 156 D C 0.884 177.143 176.300 -0.069 0.000 1.157 156 D CA 1.970 55.930 54.000 -0.067 0.000 0.716 156 D CB -0.683 40.081 40.800 -0.061 0.000 1.077 156 D HN 1.048 nan 8.370 nan 0.000 0.428 157 G N 0.147 108.906 108.800 -0.069 0.000 2.205 157 G HA2 -0.356 3.605 3.960 0.001 0.000 0.261 157 G HA3 -0.356 3.605 3.960 0.001 0.000 0.261 157 G C 0.112 174.970 174.900 -0.069 0.000 0.980 157 G CA 0.704 45.767 45.100 -0.062 0.000 0.632 157 G HN 0.633 nan 8.290 nan 0.000 0.533 158 E N 0.158 120.306 120.200 -0.087 0.000 2.204 158 E HA 0.593 4.944 4.350 0.001 0.000 0.276 158 E C 0.354 176.914 176.600 -0.068 0.000 0.974 158 E CA -1.103 55.234 56.400 -0.105 0.000 0.815 158 E CB 0.587 30.183 29.700 -0.172 0.000 1.119 158 E HN 0.272 nan 8.360 nan 0.000 0.393 159 I N 5.590 126.137 120.570 -0.038 0.000 2.421 159 I HA -0.020 4.151 4.170 0.001 0.000 0.291 159 I C 1.096 177.210 176.117 -0.005 0.000 1.089 159 I CA -0.136 61.124 61.300 -0.066 0.000 1.354 159 I CB 0.782 38.727 38.000 -0.092 0.000 1.413 159 I HN 0.542 nan 8.210 nan 0.000 0.513 160 V N 3.023 122.914 119.914 -0.038 0.000 3.650 160 V HA 0.601 4.722 4.120 0.001 0.000 0.271 160 V C 0.756 176.854 176.094 0.007 0.000 1.281 160 V CA 0.560 62.883 62.300 0.038 0.000 1.120 160 V CB -0.454 31.392 31.823 0.037 0.000 0.856 160 V HN 0.854 nan 8.190 nan 0.000 0.443 161 G N -1.095 107.622 108.800 -0.139 0.000 2.320 161 G HA2 0.490 4.451 3.960 0.001 0.000 0.296 161 G HA3 0.490 4.451 3.960 0.001 0.000 0.296 161 G C -2.287 172.417 174.900 -0.328 0.000 1.306 161 G CA -0.732 44.301 45.100 -0.112 0.000 0.836 161 G HN 0.078 nan 8.290 nan 0.000 0.517 162 Y N -0.167 120.310 120.300 0.294 0.000 2.391 162 Y HA 0.754 5.304 4.550 0.001 0.000 0.341 162 Y C 0.373 176.578 175.900 0.508 0.000 0.965 162 Y CA -0.724 57.600 58.100 0.374 0.000 1.067 162 Y CB 2.659 41.344 38.460 0.374 0.000 1.199 162 Y HN 0.639 nan 8.280 nan 0.000 0.450 163 S N 2.792 118.810 115.700 0.530 0.000 2.532 163 S HA 0.405 4.876 4.470 0.001 0.000 0.299 163 S C -1.813 172.828 174.600 0.069 0.000 1.105 163 S CA -0.495 57.899 58.200 0.324 0.000 1.018 163 S CB 0.651 63.932 63.200 0.135 0.000 1.021 163 S HN 0.868 nan 8.310 nan 0.000 0.483 164 H N 3.708 122.574 119.070 -0.340 0.000 2.539 164 H HA 0.454 5.011 4.556 0.001 0.000 0.332 164 H C -1.961 173.373 175.328 0.010 0.000 1.031 164 H CA -0.713 55.078 56.048 -0.428 0.000 1.206 164 H CB 1.025 30.156 29.762 -1.052 0.000 1.446 164 H HN 0.704 nan 8.280 nan 0.000 0.496 165 Y N 6.959 127.241 120.300 -0.030 0.000 2.376 165 Y HA 0.340 4.890 4.550 0.001 0.000 0.340 165 Y C -1.840 174.014 175.900 -0.077 0.000 0.965 165 Y CA -1.262 56.731 58.100 -0.178 0.000 1.078 165 Y CB 0.772 39.157 38.460 -0.126 0.000 1.193 165 Y HN 0.543 nan 8.280 nan 0.000 0.452 166 F N 2.219 121.792 119.950 -0.627 0.000 2.569 166 F HA 0.674 5.201 4.527 0.001 0.000 0.312 166 F C -0.860 174.544 175.800 -0.660 0.000 1.109 166 F CA -1.231 56.454 58.000 -0.526 0.000 0.919 166 F CB 1.202 40.032 39.000 -0.283 0.000 1.211 166 F HN 0.390 nan 8.300 nan 0.000 0.446 167 E N 2.929 122.891 120.200 -0.397 0.000 2.349 167 E HA 0.508 4.859 4.350 0.001 0.000 0.262 167 E C -0.753 175.795 176.600 -0.087 0.000 1.088 167 E CA -0.780 55.432 56.400 -0.315 0.000 0.899 167 E CB 1.710 31.268 29.700 -0.238 0.000 1.044 167 E HN 0.706 nan 8.360 nan 0.000 0.420 168 L N 2.530 123.701 121.223 -0.086 0.000 2.839 168 L HA 0.232 4.573 4.340 0.001 0.000 0.259 168 L C -1.851 174.947 176.870 -0.120 0.000 1.369 168 L CA -1.058 53.767 54.840 -0.025 0.000 0.845 168 L CB 0.743 42.845 42.059 0.073 0.000 1.181 168 L HN 0.379 nan 8.230 nan 0.000 0.529 169 P HA -0.010 nan 4.420 nan 0.000 0.245 169 P C 0.166 177.217 177.300 -0.415 0.000 1.206 169 P CA 0.652 63.544 63.100 -0.346 0.000 0.781 169 P CB 0.283 31.727 31.700 -0.428 0.000 0.994 170 H N -0.150 118.789 119.070 -0.219 0.000 2.483 170 H HA 0.193 4.750 4.556 0.001 0.000 0.338 170 H C 0.998 176.118 175.328 -0.347 0.000 1.152 170 H CA -0.449 55.362 56.048 -0.395 0.000 1.264 170 H CB 1.460 30.671 29.762 -0.918 0.000 1.510 170 H HN -0.134 nan 8.280 nan 0.000 0.530 171 E N 1.688 121.828 120.200 -0.100 0.000 2.160 171 E HA -0.185 4.166 4.350 0.001 0.000 0.195 171 E C 1.267 177.873 176.600 0.010 0.000 0.991 171 E CA 1.363 57.774 56.400 0.019 0.000 0.810 171 E CB -0.253 29.498 29.700 0.086 0.000 0.742 171 E HN 0.671 nan 8.360 nan 0.000 0.466 172 Y N -1.604 118.754 120.300 0.097 0.000 2.490 172 Y HA 0.340 4.890 4.550 0.001 0.000 0.281 172 Y C 0.152 176.094 175.900 0.070 0.000 1.174 172 Y CA -0.285 57.840 58.100 0.042 0.000 1.295 172 Y CB -0.450 38.014 38.460 0.008 0.000 1.062 172 Y HN -0.174 nan 8.280 nan 0.000 0.522 173 N N 1.723 120.424 118.700 0.002 0.000 3.124 173 N HA 0.089 4.830 4.740 0.001 0.000 0.284 173 N C -0.894 174.711 175.510 0.157 0.000 1.209 173 N CA 0.172 53.284 53.050 0.104 0.000 1.149 173 N CB 0.362 38.875 38.487 0.043 0.000 1.434 173 N HN 0.159 nan 8.380 nan 0.000 0.529 174 S N 1.538 117.327 115.700 0.147 0.000 2.530 174 S HA 0.570 5.040 4.470 0.001 0.000 0.322 174 S C 0.359 175.056 174.600 0.163 0.000 1.085 174 S CA -0.784 57.507 58.200 0.151 0.000 1.096 174 S CB 0.789 63.921 63.200 -0.114 0.000 0.988 174 S HN 0.424 nan 8.310 nan 0.000 0.466 175 I N 0.317 121.098 120.570 0.351 0.000 2.785 175 I HA 0.812 4.983 4.170 0.001 0.000 0.302 175 I C -0.166 176.162 176.117 0.353 0.000 1.069 175 I CA -0.880 60.590 61.300 0.283 0.000 1.045 175 I CB 2.340 40.490 38.000 0.250 0.000 1.236 175 I HN 0.510 nan 8.210 nan 0.000 0.429 176 S N 4.762 120.606 115.700 0.240 0.000 2.690 176 S HA 0.877 5.348 4.470 0.001 0.000 0.291 176 S C -0.759 173.944 174.600 0.171 0.000 1.138 176 S CA -0.714 57.610 58.200 0.206 0.000 1.013 176 S CB 2.040 65.334 63.200 0.156 0.000 1.053 176 S HN 0.793 nan 8.310 nan 0.000 0.539 177 L N 0.399 121.714 121.223 0.153 0.000 2.565 177 L HA 0.783 5.123 4.340 0.001 0.000 0.261 177 L C -1.220 175.731 176.870 0.134 0.000 0.932 177 L CA -0.255 54.683 54.840 0.162 0.000 0.878 177 L CB 1.489 43.664 42.059 0.195 0.000 1.333 177 L HN 1.180 nan 8.230 nan 0.000 0.409 178 A N 3.790 126.695 122.820 0.142 0.000 2.449 178 A HA 0.907 5.228 4.320 0.001 0.000 0.302 178 A C -1.842 175.836 177.584 0.157 0.000 1.048 178 A CA -0.480 51.631 52.037 0.123 0.000 0.708 178 A CB 2.071 21.133 19.000 0.102 0.000 1.274 178 A HN 1.039 nan 8.150 nan 0.000 0.410 179 V N 1.029 121.033 119.914 0.150 0.000 3.049 179 V HA 0.902 5.022 4.120 0.001 0.000 0.309 179 V C -0.647 175.564 176.094 0.196 0.000 1.148 179 V CA 0.170 62.599 62.300 0.214 0.000 0.990 179 V CB 2.387 34.386 31.823 0.293 0.000 1.039 179 V HN 1.573 nan 8.190 nan 0.000 0.430 180 S N 2.849 118.684 115.700 0.225 0.000 2.541 180 S HA 0.942 5.412 4.470 0.001 0.000 0.271 180 S C -0.569 174.089 174.600 0.097 0.000 1.133 180 S CA 0.221 58.516 58.200 0.158 0.000 0.876 180 S CB 1.730 64.931 63.200 0.001 0.000 1.105 180 S HN 1.723 nan 8.310 nan 0.000 0.470 181 G N 1.101 109.942 108.800 0.067 0.000 2.690 181 G HA2 0.646 4.606 3.960 0.001 0.000 0.291 181 G HA3 0.646 4.606 3.960 0.001 0.000 0.291 181 G C -1.845 172.982 174.900 -0.121 0.000 1.403 181 G CA -0.485 44.468 45.100 -0.244 0.000 0.864 181 G HN 0.855 nan 8.290 nan 0.000 0.480 182 V N 1.334 121.140 119.914 -0.180 0.000 2.555 182 V HA 0.357 4.478 4.120 0.001 0.000 0.302 182 V C 0.030 176.095 176.094 -0.047 0.000 1.038 182 V CA -1.016 61.237 62.300 -0.077 0.000 0.887 182 V CB 1.510 33.277 31.823 -0.093 0.000 0.991 182 V HN 0.845 nan 8.190 nan 0.000 0.434 183 H N 4.685 123.725 119.070 -0.051 0.000 3.034 183 H HA 0.090 4.647 4.556 0.001 0.000 0.324 183 H C 0.380 175.678 175.328 -0.050 0.000 1.015 183 H CA 0.286 56.308 56.048 -0.045 0.000 1.429 183 H CB 0.476 30.221 29.762 -0.028 0.000 1.429 183 H HN 0.592 nan 8.280 nan 0.000 0.585 184 K N 4.053 124.376 120.400 -0.127 0.000 2.578 184 K HA -0.179 4.142 4.320 0.001 0.000 0.279 184 K C 0.310 177.042 176.600 0.220 0.000 0.983 184 K CA 0.926 57.216 56.287 0.004 0.000 1.078 184 K CB 0.125 32.569 32.500 -0.094 0.000 0.852 184 K HN 0.645 nan 8.250 nan 0.000 0.490 185 N N 3.522 122.281 118.700 0.098 0.000 2.653 185 N HA 0.127 4.867 4.740 0.001 0.000 0.261 185 N C -1.970 173.568 175.510 0.047 0.000 1.216 185 N CA -1.091 52.013 53.050 0.089 0.000 0.784 185 N CB 0.905 39.443 38.487 0.083 0.000 1.327 185 N HN 0.354 nan 8.380 nan 0.000 0.539 186 P HA -0.006 nan 4.420 nan 0.000 0.241 186 P C 0.542 177.861 177.300 0.032 0.000 1.191 186 P CA 0.280 63.397 63.100 0.029 0.000 0.771 186 P CB 0.186 31.903 31.700 0.028 0.000 0.929 187 S N 0.740 116.467 115.700 0.045 0.000 2.634 187 S HA 0.187 4.657 4.470 0.001 0.000 0.261 187 S C 1.050 175.682 174.600 0.054 0.000 1.271 187 S CA 0.128 58.362 58.200 0.056 0.000 0.985 187 S CB 0.520 63.768 63.200 0.080 0.000 0.968 187 S HN 0.154 nan 8.310 nan 0.000 0.568 188 S N -0.653 115.083 115.700 0.060 0.000 2.582 188 S HA 0.172 4.642 4.470 0.001 0.000 0.234 188 S C -0.355 174.271 174.600 0.045 0.000 0.961 188 S CA -0.564 57.656 58.200 0.033 0.000 0.953 188 S CB -0.734 62.475 63.200 0.016 0.000 0.800 188 S HN 0.704 nan 8.310 nan 0.000 0.471 189 Y N 3.619 123.901 120.300 -0.030 0.000 2.452 189 Y HA 0.427 4.978 4.550 0.001 0.000 0.348 189 Y C 0.084 175.955 175.900 -0.048 0.000 0.985 189 Y CA -0.996 57.081 58.100 -0.039 0.000 1.214 189 Y CB 0.247 38.692 38.460 -0.024 0.000 1.136 189 Y HN 0.177 nan 8.280 nan 0.000 0.523 190 N N 5.121 123.595 118.700 -0.376 0.000 2.411 190 N HA -0.004 4.737 4.740 0.001 0.000 0.259 190 N C 0.982 176.280 175.510 -0.353 0.000 1.103 190 N CA 0.172 53.057 53.050 -0.274 0.000 0.954 190 N CB 1.354 39.686 38.487 -0.258 0.000 1.085 190 N HN 0.685 nan 8.380 nan 0.000 0.485 191 V N 2.235 122.066 119.914 -0.139 0.000 2.759 191 V HA 0.096 4.217 4.120 0.001 0.000 0.256 191 V C 1.518 177.433 176.094 -0.299 0.000 1.080 191 V CA 1.783 63.990 62.300 -0.155 0.000 1.101 191 V CB -0.755 30.937 31.823 -0.218 0.000 0.698 191 V HN 0.583 nan 8.190 nan 0.000 0.477 192 G N 0.723 109.366 108.800 -0.262 0.000 3.088 192 G HA2 0.182 4.142 3.960 0.001 0.000 0.217 192 G HA3 0.182 4.142 3.960 0.001 0.000 0.217 192 G C 0.725 175.510 174.900 -0.192 0.000 1.159 192 G CA 0.571 45.525 45.100 -0.243 0.000 0.760 192 G HN 0.781 nan 8.290 nan 0.000 0.550 193 S N -0.285 115.276 115.700 -0.232 0.000 2.596 193 S HA 0.489 4.959 4.470 0.001 0.000 0.260 193 S C 1.897 176.427 174.600 -0.116 0.000 1.336 193 S CA 0.359 58.435 58.200 -0.208 0.000 0.993 193 S CB 1.455 64.453 63.200 -0.336 0.000 0.923 193 S HN 0.498 nan 8.310 nan 0.000 0.567 194 A N 0.501 123.286 122.820 -0.058 0.000 1.948 194 A HA -0.154 4.167 4.320 0.001 0.000 0.220 194 A C 2.069 179.725 177.584 0.121 0.000 1.177 194 A CA 1.885 53.943 52.037 0.035 0.000 0.636 194 A CB -1.663 17.369 19.000 0.053 0.000 0.815 194 A HN 1.009 nan 8.150 nan 0.000 0.449 195 H N -1.532 117.507 119.070 -0.050 0.000 2.387 195 H HA -0.097 4.460 4.556 0.001 0.000 0.299 195 H C 1.634 176.984 175.328 0.036 0.000 1.099 195 H CA 1.303 57.357 56.048 0.011 0.000 1.315 195 H CB 0.186 29.982 29.762 0.057 0.000 1.380 195 H HN 0.579 nan 8.280 nan 0.000 0.513 196 N N 0.213 118.983 118.700 0.117 0.000 2.170 196 N HA -0.041 4.700 4.740 0.001 0.000 0.222 196 N C 1.468 176.946 175.510 -0.053 0.000 1.218 196 N CA -0.029 53.055 53.050 0.057 0.000 0.889 196 N CB 0.834 39.387 38.487 0.110 0.000 1.083 196 N HN 0.062 nan 8.380 nan 0.000 0.520 197 V N 1.312 121.207 119.914 -0.030 0.000 2.427 197 V HA -0.138 3.983 4.120 0.001 0.000 0.248 197 V C 2.208 178.350 176.094 0.080 0.000 1.051 197 V CA 1.251 63.519 62.300 -0.053 0.000 1.048 197 V CB -0.248 31.578 31.823 0.006 0.000 0.666 197 V HN 0.270 nan 8.190 nan 0.000 0.456 198 M N -0.385 119.313 119.600 0.164 0.000 2.296 198 M HA -0.109 4.372 4.480 0.001 0.000 0.265 198 M C 1.700 178.104 176.300 0.175 0.000 1.064 198 M CA 1.533 56.974 55.300 0.235 0.000 1.109 198 M CB -1.471 31.207 32.600 0.131 0.000 1.396 198 M HN 0.406 nan 8.290 nan 0.000 0.430 199 D N -0.286 120.170 120.400 0.094 0.000 2.183 199 D HA -0.079 4.561 4.640 0.001 0.000 0.203 199 D C 2.137 178.514 176.300 0.129 0.000 0.969 199 D CA 0.793 54.864 54.000 0.118 0.000 0.842 199 D CB 0.131 41.007 40.800 0.126 0.000 0.957 199 D HN 0.115 nan 8.370 nan 0.000 0.484 200 V N 0.229 120.089 119.914 -0.091 0.000 2.358 200 V HA -0.193 3.927 4.120 0.001 0.000 0.246 200 V C 1.841 177.902 176.094 -0.055 0.000 1.047 200 V CA 1.134 63.345 62.300 -0.147 0.000 1.035 200 V CB -0.584 30.988 31.823 -0.418 0.000 0.658 200 V HN 0.125 nan 8.190 nan 0.000 0.452 201 F N 0.638 120.594 119.950 0.009 0.000 2.161 201 F HA -0.206 4.321 4.527 0.000 0.000 0.300 201 F C 2.639 178.463 175.800 0.041 0.000 1.089 201 F CA 1.688 59.700 58.000 0.021 0.000 1.282 201 F CB -0.587 38.418 39.000 0.008 0.000 1.010 201 F HN 0.171 nan 8.300 nan 0.000 0.485 202 Q N -0.414 119.525 119.800 0.232 0.000 2.119 202 Q HA -0.171 4.169 4.340 0.001 0.000 0.201 202 Q C 2.481 178.561 176.000 0.133 0.000 0.972 202 Q CA 1.749 57.647 55.803 0.159 0.000 0.847 202 Q CB -0.434 28.384 28.738 0.134 0.000 0.903 202 Q HN 0.506 nan 8.270 nan 0.000 0.433 203 S N -0.003 115.792 115.700 0.158 0.000 2.400 203 S HA -0.192 4.278 4.470 0.001 0.000 0.232 203 S C 2.146 176.798 174.600 0.085 0.000 1.025 203 S CA 1.262 59.538 58.200 0.127 0.000 0.993 203 S CB -0.733 62.596 63.200 0.216 0.000 0.808 203 S HN 0.412 nan 8.310 nan 0.000 0.478 204 C N 2.083 121.439 119.300 0.093 0.000 2.425 204 C HA -0.034 4.427 4.460 0.001 0.000 0.277 204 C C 2.488 177.519 174.990 0.068 0.000 1.280 204 C CA 0.808 59.871 59.018 0.076 0.000 1.744 204 C CB -1.216 26.585 27.740 0.101 0.000 1.989 204 C HN 0.630 nan 8.230 nan 0.000 0.491 205 D N 0.370 120.817 120.400 0.079 0.000 2.249 205 D HA 0.034 4.675 4.640 0.001 0.000 0.205 205 D C 1.813 178.141 176.300 0.046 0.000 0.962 205 D CA 0.819 54.855 54.000 0.060 0.000 0.860 205 D CB -0.148 40.689 40.800 0.062 0.000 0.955 205 D HN 0.470 nan 8.370 nan 0.000 0.505 206 L N 0.865 122.116 121.223 0.046 0.000 2.509 206 L HA 0.171 4.511 4.340 0.001 0.000 0.222 206 L C 1.081 177.963 176.870 0.020 0.000 1.123 206 L CA -0.252 54.608 54.840 0.033 0.000 0.856 206 L CB -0.065 42.013 42.059 0.032 0.000 0.985 206 L HN -0.176 nan 8.230 nan 0.000 0.456 207 A N 1.268 124.098 122.820 0.017 0.000 2.566 207 A HA 0.218 4.538 4.320 0.001 0.000 0.245 207 A C -0.059 177.528 177.584 0.005 0.000 1.056 207 A CA 0.193 52.230 52.037 0.001 0.000 0.757 207 A CB -0.219 18.781 19.000 -0.001 0.000 0.979 207 A HN 0.222 nan 8.150 nan 0.000 0.508 208 L N 3.142 124.366 121.223 0.002 0.000 2.307 208 L HA 0.537 4.877 4.340 0.001 0.000 0.282 208 L C 0.764 177.648 176.870 0.023 0.000 1.051 208 L CA -0.330 54.524 54.840 0.023 0.000 0.804 208 L CB 1.231 43.311 42.059 0.036 0.000 1.197 208 L HN 0.885 nan 8.230 nan 0.000 0.431 209 R N 2.723 123.255 120.500 0.053 0.000 2.778 209 R HA 0.626 4.967 4.340 0.001 0.000 0.277 209 R C -1.841 174.562 176.300 0.171 0.000 0.977 209 R CA -0.560 55.576 56.100 0.061 0.000 0.950 209 R CB 2.020 32.332 30.300 0.020 0.000 1.165 209 R HN 0.469 nan 8.270 nan 0.000 0.474 210 F N 3.566 123.512 119.950 -0.007 0.000 2.596 210 F HA 0.524 5.051 4.527 0.001 0.000 0.311 210 F C -1.417 174.382 175.800 -0.002 0.000 1.116 210 F CA -0.526 57.495 58.000 0.035 0.000 0.957 210 F CB 1.318 40.398 39.000 0.133 0.000 1.250 210 F HN 0.791 nan 8.300 nan 0.000 0.444 211 C N 4.037 122.865 119.300 -0.786 0.000 2.888 211 C HA 0.933 5.394 4.460 0.001 0.000 0.308 211 C C -1.413 173.024 174.990 -0.922 0.000 1.213 211 C CA -0.623 57.972 59.018 -0.705 0.000 1.461 211 C CB 1.109 28.664 27.740 -0.308 0.000 1.934 211 C HN 1.039 nan 8.230 nan 0.000 0.474 212 N N 0.609 118.926 118.700 -0.638 0.000 2.745 212 N HA 0.424 5.165 4.740 0.001 0.000 0.256 212 N C -1.771 173.544 175.510 -0.326 0.000 1.268 212 N CA -0.370 52.362 53.050 -0.530 0.000 0.887 212 N CB 1.827 39.915 38.487 -0.665 0.000 1.575 212 N HN 0.952 nan 8.380 nan 0.000 0.496 213 R N 2.615 122.949 120.500 -0.276 0.000 2.255 213 R HA 0.386 4.726 4.340 0.001 0.000 0.326 213 R C -1.016 175.151 176.300 -0.222 0.000 0.986 213 R CA -0.322 55.720 56.100 -0.098 0.000 0.847 213 R CB 0.325 30.645 30.300 0.033 0.000 1.111 213 R HN 0.541 nan 8.270 nan 0.000 0.452 214 Y N 2.377 122.712 120.300 0.058 0.000 2.376 214 Y HA 0.164 4.714 4.550 0.001 0.000 0.325 214 Y C 0.549 176.588 175.900 0.231 0.000 1.199 214 Y CA -0.440 57.690 58.100 0.051 0.000 1.206 214 Y CB 0.773 39.242 38.460 0.014 0.000 1.229 214 Y HN 0.634 nan 8.280 nan 0.000 0.480 215 W N 1.033 122.441 121.300 0.180 0.000 2.584 215 W HA 0.361 5.021 4.660 0.001 0.000 0.264 215 W C 0.242 176.827 176.519 0.109 0.000 1.264 215 W CA 0.336 57.748 57.345 0.111 0.000 1.306 215 W CB -0.453 29.054 29.460 0.079 0.000 1.110 215 W HN 0.478 nan 8.180 nan 0.000 0.606 216 A N -1.030 121.987 122.820 0.328 0.000 2.612 216 A HA 0.340 4.661 4.320 0.001 0.000 0.293 216 A C 0.702 178.355 177.584 0.116 0.000 1.075 216 A CA -0.329 51.827 52.037 0.198 0.000 0.680 216 A CB 0.849 19.945 19.000 0.160 0.000 1.279 216 A HN 0.018 nan 8.150 nan 0.000 0.411 217 E N -0.012 120.243 120.200 0.092 0.000 2.118 217 E HA -0.228 4.123 4.350 0.001 0.000 0.195 217 E C 1.632 178.173 176.600 -0.098 0.000 0.992 217 E CA 1.803 58.216 56.400 0.022 0.000 0.804 217 E CB -0.126 29.633 29.700 0.097 0.000 0.741 217 E HN 0.653 nan 8.360 nan 0.000 0.458 218 L N 1.555 122.742 121.223 -0.061 0.000 2.012 218 L HA -0.229 4.112 4.340 0.001 0.000 0.210 218 L C 2.223 178.969 176.870 -0.207 0.000 1.073 218 L CA 2.311 57.079 54.840 -0.120 0.000 0.748 218 L CB -0.504 41.517 42.059 -0.064 0.000 0.891 218 L HN 0.195 nan 8.230 nan 0.000 0.431 219 E N -0.930 119.181 120.200 -0.148 0.000 2.106 219 E HA -0.252 4.099 4.350 0.001 0.000 0.192 219 E C 2.224 178.618 176.600 -0.343 0.000 0.984 219 E CA 1.272 57.549 56.400 -0.205 0.000 0.806 219 E CB -0.193 29.524 29.700 0.028 0.000 0.750 219 E HN 0.498 nan 8.360 nan 0.000 0.458 220 L N 0.240 121.235 121.223 -0.381 0.000 2.017 220 L HA -0.157 4.184 4.340 0.001 0.000 0.208 220 L C 2.275 178.818 176.870 -0.545 0.000 1.073 220 L CA 1.243 55.714 54.840 -0.615 0.000 0.745 220 L CB -0.298 41.459 42.059 -0.502 0.000 0.894 220 L HN 0.028 nan 8.230 nan 0.000 0.432 221 V N 0.158 119.752 119.914 -0.535 0.000 2.307 221 V HA -0.261 3.859 4.120 0.001 0.000 0.245 221 V C 2.274 178.129 176.094 -0.399 0.000 1.045 221 V CA 1.953 63.907 62.300 -0.576 0.000 1.024 221 V CB -0.812 30.643 31.823 -0.613 0.000 0.651 221 V HN 0.516 nan 8.190 nan 0.000 0.449 222 N N -0.500 117.980 118.700 -0.366 0.000 2.216 222 N HA -0.085 4.656 4.740 0.001 0.000 0.183 222 N C 1.577 176.997 175.510 -0.149 0.000 1.017 222 N CA 1.405 54.270 53.050 -0.308 0.000 0.861 222 N CB -0.267 37.929 38.487 -0.484 0.000 0.986 222 N HN 0.681 nan 8.380 nan 0.000 0.428 223 H N -3.150 115.817 119.070 -0.171 0.000 2.893 223 H HA 0.145 4.701 4.556 0.001 0.000 0.270 223 H C 0.420 175.697 175.328 -0.084 0.000 1.095 223 H CA -0.145 55.843 56.048 -0.100 0.000 1.186 223 H CB 0.880 30.639 29.762 -0.004 0.000 1.562 223 H HN 0.129 nan 8.280 nan 0.000 0.536 224 Y N -0.013 120.134 120.300 -0.255 0.000 3.011 224 Y HA 0.067 4.617 4.550 0.001 0.000 0.231 224 Y C 1.636 177.389 175.900 -0.245 0.000 0.983 224 Y CA -0.082 57.868 58.100 -0.250 0.000 1.429 224 Y CB -0.014 38.198 38.460 -0.413 0.000 1.491 224 Y HN -0.102 nan 8.280 nan 0.000 0.444 225 I N 0.413 120.778 120.570 -0.341 0.000 2.090 225 I HA -0.252 3.919 4.170 0.001 0.000 0.236 225 I C 2.261 178.169 176.117 -0.349 0.000 1.064 225 I CA 1.979 63.065 61.300 -0.357 0.000 1.324 225 I CB -1.619 36.146 38.000 -0.391 0.000 1.044 225 I HN 0.218 nan 8.210 nan 0.000 0.399 226 S N 0.938 116.479 115.700 -0.266 0.000 2.371 226 S HA -0.042 4.429 4.470 0.001 0.000 0.224 226 S C -0.156 174.331 174.600 -0.189 0.000 1.029 226 S CA 1.119 59.219 58.200 -0.166 0.000 0.978 226 S CB -1.255 61.885 63.200 -0.101 0.000 0.833 226 S HN 0.332 nan 8.310 nan 0.000 0.466 227 P HA 0.006 nan 4.420 nan 0.000 0.220 227 P C 0.166 177.291 177.300 -0.292 0.000 1.148 227 P CA 1.033 64.016 63.100 -0.195 0.000 0.803 227 P CB -0.187 31.418 31.700 -0.159 0.000 0.782 228 N N -1.053 117.326 118.700 -0.534 0.000 2.230 228 N HA 0.347 5.088 4.740 0.001 0.000 0.202 228 N C 0.182 175.344 175.510 -0.580 0.000 1.119 228 N CA 0.440 53.045 53.050 -0.741 0.000 0.851 228 N CB 0.028 37.605 38.487 -1.516 0.000 0.990 228 N HN -0.116 nan 8.380 nan 0.000 0.497 229 A N 0.014 122.639 122.820 -0.326 0.000 2.791 229 A HA -0.240 4.080 4.320 0.001 0.000 0.292 229 A C -0.712 176.896 177.584 0.040 0.000 1.487 229 A CA 0.653 52.630 52.037 -0.099 0.000 0.760 229 A CB -2.417 16.568 19.000 -0.026 0.000 1.031 229 A HN 0.325 nan 8.150 nan 0.000 0.503 230 Y N -0.534 119.684 120.300 -0.137 0.000 2.335 230 Y HA 0.588 5.138 4.550 0.001 0.000 0.323 230 Y C -1.573 174.214 175.900 -0.188 0.000 1.224 230 Y CA -2.501 55.462 58.100 -0.227 0.000 1.241 230 Y CB 0.498 38.666 38.460 -0.487 0.000 1.235 230 Y HN 0.297 nan 8.280 nan 0.000 0.492 231 P HA 0.250 nan 4.420 nan 0.000 0.281 231 P C -1.505 175.814 177.300 0.031 0.000 1.249 231 P CA -0.112 62.992 63.100 0.006 0.000 0.810 231 P CB 1.510 33.217 31.700 0.012 0.000 1.008 232 Y N 1.437 121.720 120.300 -0.028 0.000 2.604 232 Y HA 0.515 5.065 4.550 0.001 0.000 0.331 232 Y C -2.060 173.886 175.900 0.076 0.000 1.158 232 Y CA -1.175 56.888 58.100 -0.061 0.000 1.056 232 Y CB 1.548 39.898 38.460 -0.183 0.000 1.330 232 Y HN 0.262 nan 8.280 nan 0.000 0.457 233 L N 5.989 126.786 121.223 -0.711 0.000 2.372 233 L HA 0.479 4.820 4.340 0.001 0.000 0.274 233 L C -1.009 175.381 176.870 -0.800 0.000 0.988 233 L CA -0.382 54.166 54.840 -0.487 0.000 0.833 233 L CB 0.839 42.690 42.059 -0.347 0.000 1.236 233 L HN 0.763 nan 8.230 nan 0.000 0.410 234 D N 2.950 123.206 120.400 -0.239 0.000 2.466 234 D HA 0.082 4.722 4.640 0.001 0.000 0.262 234 D C 1.239 177.420 176.300 -0.200 0.000 1.177 234 D CA -0.350 53.586 54.000 -0.106 0.000 1.035 234 D CB 0.715 41.685 40.800 0.283 0.000 1.105 234 D HN 0.580 nan 8.370 nan 0.000 0.551 235 I N -0.511 119.964 120.570 -0.158 0.000 2.567 235 I HA -0.207 3.964 4.170 0.001 0.000 0.257 235 I C 0.583 176.620 176.117 -0.132 0.000 1.184 235 I CA 0.895 62.066 61.300 -0.215 0.000 1.451 235 I CB -0.254 37.655 38.000 -0.152 0.000 1.089 235 I HN 0.294 nan 8.210 nan 0.000 0.441 236 N N 1.465 120.131 118.700 -0.057 0.000 2.313 236 N HA -0.013 4.728 4.740 0.001 0.000 0.207 236 N C 0.213 175.711 175.510 -0.020 0.000 1.141 236 N CA 0.041 53.077 53.050 -0.024 0.000 0.830 236 N CB 0.116 38.610 38.487 0.011 0.000 1.008 236 N HN 0.254 nan 8.380 nan 0.000 0.481 237 N N 0.312 118.971 118.700 -0.068 0.000 2.776 237 N HA -0.266 4.475 4.740 0.001 0.000 0.250 237 N C -1.036 174.434 175.510 -0.066 0.000 1.112 237 N CA 0.546 53.544 53.050 -0.087 0.000 0.733 237 N CB -1.710 36.732 38.487 -0.075 0.000 1.097 237 N HN 0.554 nan 8.380 nan 0.000 0.558 238 H N -0.434 118.571 119.070 -0.108 0.000 2.527 238 H HA 0.573 5.129 4.556 0.001 0.000 0.321 238 H C -0.326 174.860 175.328 -0.236 0.000 1.087 238 H CA -0.019 55.923 56.048 -0.176 0.000 1.337 238 H CB 0.788 30.444 29.762 -0.177 0.000 1.440 238 H HN 0.123 nan 8.280 nan 0.000 0.490 239 S N 3.974 119.358 115.700 -0.527 0.000 2.537 239 S HA 0.260 4.730 4.470 0.001 0.000 0.275 239 S C -1.211 173.151 174.600 -0.396 0.000 1.272 239 S CA -0.363 57.652 58.200 -0.308 0.000 1.050 239 S CB 0.220 63.258 63.200 -0.270 0.000 0.961 239 S HN 0.486 nan 8.310 nan 0.000 0.496 240 Y N 0.605 120.927 120.300 0.037 0.000 2.485 240 Y HA 0.746 5.296 4.550 0.001 0.000 0.345 240 Y C 0.743 176.656 175.900 0.022 0.000 0.998 240 Y CA -0.337 57.803 58.100 0.067 0.000 1.059 240 Y CB 2.346 40.873 38.460 0.111 0.000 1.234 240 Y HN 0.916 nan 8.280 nan 0.000 0.461 241 G N 0.063 108.950 108.800 0.144 0.000 2.341 241 G HA2 0.377 4.338 3.960 0.001 0.000 0.293 241 G HA3 0.377 4.338 3.960 0.001 0.000 0.293 241 G C -2.477 172.456 174.900 0.056 0.000 1.298 241 G CA -0.900 44.254 45.100 0.089 0.000 0.868 241 G HN 0.483 nan 8.290 nan 0.000 0.540 242 V N 0.429 120.375 119.914 0.054 0.000 2.487 242 V HA 0.746 4.866 4.120 0.001 0.000 0.298 242 V C 0.646 176.760 176.094 0.033 0.000 1.028 242 V CA -0.190 62.133 62.300 0.038 0.000 0.860 242 V CB 1.306 33.155 31.823 0.043 0.000 0.991 242 V HN 1.754 nan 8.190 nan 0.000 0.427 243 A N 4.800 127.617 122.820 -0.006 0.000 2.320 243 A HA 0.747 5.068 4.320 0.001 0.000 0.287 243 A C 0.398 177.949 177.584 -0.055 0.000 1.181 243 A CA -0.124 51.881 52.037 -0.053 0.000 0.831 243 A CB 0.343 19.299 19.000 -0.072 0.000 1.102 243 A HN 0.919 nan 8.150 nan 0.000 0.513 244 L N 1.983 123.144 121.223 -0.104 0.000 2.766 244 L HA 0.170 4.511 4.340 0.001 0.000 0.241 244 L C 1.293 178.089 176.870 -0.124 0.000 1.080 244 L CA 0.183 54.989 54.840 -0.056 0.000 0.909 244 L CB 0.222 42.322 42.059 0.067 0.000 1.277 244 L HN 0.629 nan 8.230 nan 0.000 0.510 245 S N 1.774 117.269 115.700 -0.340 0.000 2.443 245 S HA 0.056 4.526 4.470 0.001 0.000 0.284 245 S C 0.914 175.427 174.600 -0.145 0.000 1.206 245 S CA 0.053 58.071 58.200 -0.303 0.000 1.074 245 S CB -0.510 62.332 63.200 -0.596 0.000 0.963 245 S HN 0.479 nan 8.310 nan 0.000 0.501 246 N N 2.805 121.472 118.700 -0.056 0.000 2.747 246 N HA -0.173 4.567 4.740 0.001 0.000 0.249 246 N C -0.755 174.740 175.510 -0.025 0.000 1.107 246 N CA 0.594 53.628 53.050 -0.026 0.000 0.707 246 N CB -0.401 38.068 38.487 -0.029 0.000 1.054 246 N HN 0.666 nan 8.380 nan 0.000 0.555 247 R N 0.304 120.791 120.500 -0.020 0.000 2.750 247 R HA 0.384 4.724 4.340 0.001 0.000 0.281 247 R C -0.361 175.950 176.300 0.019 0.000 0.972 247 R CA -0.574 55.519 56.100 -0.011 0.000 0.912 247 R CB 1.575 31.855 30.300 -0.032 0.000 1.187 247 R HN 0.186 nan 8.270 nan 0.000 0.464 248 Q N 0.000 119.813 119.800 0.022 0.000 2.315 248 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 248 Q CA 0.000 55.828 55.803 0.041 0.000 1.022 248 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 248 Q HN 0.000 nan 8.270 nan 0.000 0.481