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 3oab_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFDFDGYMLR KAKSVNKALE AAVQMKEPLK IHESMRYSLL AGGKRVRPML DATA SEQUENCE CIAACELVGG DESTAMPAAC AVEMIHTMSL MHDDLPCMDN DDLRRGKPTN DATA SEQUENCE HMAFGESVAV LAGDALLSFA FEHVAAATKG APPERIVRVL GELAVSIGSE DATA SEQUENCE GLVAGQVVDV CSEGMAEVGL DHLEFIHHHK TAALLQGSVV LGAILGGGKE DATA SEQUENCE EEVAKLRKFA NCIGLLFQVV DDILDVTKXX XXXXXXXXXX XXXXKTTYPK DATA SEQUENCE LIGVEKSKEF ADRLNREAQE QLLHFHPHRA APLIALANYI AYRDN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.179 176.300 -0.202 0.000 1.140 1 M CA 0.000 55.197 55.300 -0.171 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 F N 1.490 121.475 119.950 0.057 0.000 2.404 2 F HA 0.403 4.929 4.527 -0.001 0.000 0.339 2 F C 0.411 176.266 175.800 0.091 0.000 1.105 2 F CA 0.605 58.644 58.000 0.066 0.000 1.087 2 F CB 1.126 40.154 39.000 0.047 0.000 1.143 2 F HN 0.908 nan 8.300 nan 0.000 0.491 3 D N 2.642 123.221 120.400 0.298 0.000 2.697 3 D HA -0.317 4.323 4.640 -0.001 0.000 0.235 3 D C 0.733 177.149 176.300 0.192 0.000 1.167 3 D CA 0.464 54.586 54.000 0.204 0.000 0.656 3 D CB -1.210 39.685 40.800 0.158 0.000 1.025 3 D HN 0.461 nan 8.370 nan 0.000 0.419 4 F N 0.776 120.782 119.950 0.093 0.000 2.202 4 F HA -0.128 4.399 4.527 -0.000 0.000 0.301 4 F C 1.820 177.674 175.800 0.091 0.000 1.082 4 F CA 1.825 59.874 58.000 0.082 0.000 1.313 4 F CB 0.005 39.034 39.000 0.048 0.000 1.024 4 F HN 0.091 nan 8.300 nan 0.000 0.495 5 D N 0.105 120.421 120.400 -0.139 0.000 2.144 5 D HA -0.110 4.530 4.640 -0.001 0.000 0.199 5 D C 2.479 178.661 176.300 -0.197 0.000 0.984 5 D CA 1.440 55.294 54.000 -0.244 0.000 0.834 5 D CB -0.850 39.907 40.800 -0.071 0.000 0.955 5 D HN 0.460 nan 8.370 nan 0.000 0.465 6 G N -0.499 108.256 108.800 -0.075 0.000 2.403 6 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.216 6 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.216 6 G C 1.569 176.439 174.900 -0.049 0.000 1.154 6 G CA 0.389 45.462 45.100 -0.044 0.000 0.784 6 G HN 0.283 nan 8.290 nan 0.000 0.538 7 Y N 1.015 121.217 120.300 -0.163 0.000 2.114 7 Y HA -0.131 4.419 4.550 -0.000 0.000 0.284 7 Y C 2.804 178.565 175.900 -0.232 0.000 1.143 7 Y CA 1.807 59.817 58.100 -0.150 0.000 1.135 7 Y CB -0.092 38.307 38.460 -0.101 0.000 0.980 7 Y HN 0.056 nan 8.280 nan 0.000 0.499 8 M N -0.398 118.975 119.600 -0.379 0.000 2.108 8 M HA -0.216 4.264 4.480 -0.001 0.000 0.261 8 M C 2.164 178.265 176.300 -0.331 0.000 1.066 8 M CA 1.192 56.228 55.300 -0.441 0.000 1.107 8 M CB -1.336 30.936 32.600 -0.547 0.000 1.356 8 M HN 0.366 nan 8.290 nan 0.000 0.406 9 L N 0.050 121.118 121.223 -0.259 0.000 2.042 9 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 9 L C 2.533 179.298 176.870 -0.175 0.000 1.076 9 L CA 1.806 56.537 54.840 -0.181 0.000 0.749 9 L CB -0.888 41.093 42.059 -0.130 0.000 0.893 9 L HN 0.347 nan 8.230 nan 0.000 0.432 10 R N -0.873 119.505 120.500 -0.203 0.000 2.075 10 R HA -0.125 4.215 4.340 -0.001 0.000 0.232 10 R C 2.168 178.337 176.300 -0.218 0.000 1.126 10 R CA 0.730 56.721 56.100 -0.182 0.000 0.963 10 R CB -0.049 30.149 30.300 -0.170 0.000 0.858 10 R HN 0.227 nan 8.270 nan 0.000 0.435 11 K N 0.815 121.013 120.400 -0.336 0.000 2.002 11 K HA -0.072 4.248 4.320 -0.001 0.000 0.209 11 K C 2.082 178.569 176.600 -0.189 0.000 1.048 11 K CA 1.600 57.708 56.287 -0.298 0.000 0.930 11 K CB -0.688 31.570 32.500 -0.403 0.000 0.714 11 K HN 0.138 nan 8.250 nan 0.000 0.438 12 A N 2.419 125.132 122.820 -0.179 0.000 1.892 12 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 12 A C 2.231 179.756 177.584 -0.098 0.000 1.188 12 A CA 2.067 54.029 52.037 -0.125 0.000 0.631 12 A CB -0.424 18.504 19.000 -0.119 0.000 0.822 12 A HN 0.209 nan 8.150 nan 0.000 0.447 13 K N 0.555 120.894 120.400 -0.101 0.000 1.991 13 K HA -0.179 4.141 4.320 -0.001 0.000 0.212 13 K C 2.366 178.926 176.600 -0.068 0.000 1.049 13 K CA 2.339 58.580 56.287 -0.077 0.000 0.932 13 K CB -0.872 31.581 32.500 -0.078 0.000 0.717 13 K HN 0.452 nan 8.250 nan 0.000 0.441 14 S N 0.148 115.800 115.700 -0.079 0.000 2.383 14 S HA -0.098 4.371 4.470 -0.001 0.000 0.229 14 S C 2.159 176.729 174.600 -0.051 0.000 1.030 14 S CA 1.536 59.698 58.200 -0.062 0.000 1.002 14 S CB -0.256 62.900 63.200 -0.072 0.000 0.829 14 S HN 0.174 nan 8.310 nan 0.000 0.467 15 V N 2.638 122.515 119.914 -0.062 0.000 2.358 15 V HA -0.099 4.021 4.120 -0.001 0.000 0.246 15 V C 2.462 178.534 176.094 -0.037 0.000 1.047 15 V CA 1.891 64.163 62.300 -0.048 0.000 1.035 15 V CB -0.911 30.876 31.823 -0.061 0.000 0.658 15 V HN 0.522 nan 8.190 nan 0.000 0.452 16 N N 0.156 118.829 118.700 -0.044 0.000 2.223 16 N HA -0.181 4.558 4.740 -0.001 0.000 0.185 16 N C 1.816 177.309 175.510 -0.028 0.000 1.016 16 N CA 1.300 54.327 53.050 -0.037 0.000 0.863 16 N CB -0.254 38.207 38.487 -0.043 0.000 0.983 16 N HN 0.490 nan 8.380 nan 0.000 0.429 17 K N 0.608 120.992 120.400 -0.027 0.000 2.025 17 K HA 0.047 4.367 4.320 -0.001 0.000 0.207 17 K C 1.904 178.500 176.600 -0.007 0.000 1.049 17 K CA 1.085 57.361 56.287 -0.018 0.000 0.933 17 K CB -0.031 32.457 32.500 -0.019 0.000 0.714 17 K HN 0.090 nan 8.250 nan 0.000 0.438 18 A N 1.028 123.846 122.820 -0.002 0.000 1.930 18 A HA -0.092 4.227 4.320 -0.001 0.000 0.217 18 A C 2.045 179.635 177.584 0.009 0.000 1.175 18 A CA 1.070 53.118 52.037 0.018 0.000 0.627 18 A CB -0.489 18.529 19.000 0.030 0.000 0.815 18 A HN 0.259 nan 8.150 nan 0.000 0.443 19 L N -0.885 120.333 121.223 -0.009 0.000 2.027 19 L HA -0.187 4.152 4.340 -0.001 0.000 0.206 19 L C 2.660 179.517 176.870 -0.023 0.000 1.074 19 L CA 1.775 56.602 54.840 -0.021 0.000 0.745 19 L CB -0.491 41.554 42.059 -0.024 0.000 0.898 19 L HN 0.527 nan 8.230 nan 0.000 0.433 20 E N 0.718 120.906 120.200 -0.019 0.000 2.085 20 E HA -0.230 4.120 4.350 -0.001 0.000 0.194 20 E C 2.047 178.638 176.600 -0.014 0.000 0.994 20 E CA 1.692 58.080 56.400 -0.019 0.000 0.801 20 E CB -0.080 29.610 29.700 -0.016 0.000 0.743 20 E HN 0.375 nan 8.360 nan 0.000 0.453 21 A N 0.451 123.271 122.820 -0.001 0.000 1.929 21 A HA 0.152 4.472 4.320 -0.001 0.000 0.216 21 A C 2.387 179.986 177.584 0.025 0.000 1.176 21 A CA 1.565 53.610 52.037 0.014 0.000 0.628 21 A CB -0.753 18.265 19.000 0.029 0.000 0.816 21 A HN 0.397 nan 8.150 nan 0.000 0.444 22 A N -0.658 122.171 122.820 0.016 0.000 1.929 22 A HA 0.231 4.550 4.320 -0.001 0.000 0.216 22 A C 0.884 178.454 177.584 -0.024 0.000 1.176 22 A CA 1.356 53.407 52.037 0.023 0.000 0.628 22 A CB -0.294 18.614 19.000 -0.153 0.000 0.816 22 A HN 0.483 nan 8.150 nan 0.000 0.444 23 V N 2.226 122.089 119.914 -0.084 0.000 2.250 23 V HA 0.212 4.332 4.120 -0.001 0.000 0.268 23 V C -0.625 175.412 176.094 -0.094 0.000 1.043 23 V CA -0.739 61.457 62.300 -0.175 0.000 0.814 23 V CB 0.601 32.325 31.823 -0.165 0.000 1.072 23 V HN 0.414 nan 8.190 nan 0.000 0.451 24 Q N 2.635 122.378 119.800 -0.095 0.000 2.306 24 Q HA 0.467 4.807 4.340 -0.001 0.000 0.241 24 Q C -0.012 175.928 176.000 -0.099 0.000 0.948 24 Q CA -0.568 55.188 55.803 -0.079 0.000 0.886 24 Q CB 1.459 30.149 28.738 -0.081 0.000 1.227 24 Q HN 0.422 nan 8.270 nan 0.000 0.457 25 M N 2.489 122.043 119.600 -0.078 0.000 2.217 25 M HA 0.096 4.576 4.480 -0.001 0.000 0.352 25 M C 0.049 176.233 176.300 -0.193 0.000 1.376 25 M CA 0.843 56.095 55.300 -0.080 0.000 1.107 25 M CB -0.499 32.082 32.600 -0.033 0.000 1.723 25 M HN 0.545 nan 8.290 nan 0.000 0.461 26 K N 1.734 121.923 120.400 -0.352 0.000 2.607 26 K HA 0.420 4.740 4.320 -0.001 0.000 0.287 26 K C -1.128 175.260 176.600 -0.354 0.000 0.996 26 K CA -0.994 55.052 56.287 -0.402 0.000 0.876 26 K CB 1.295 33.494 32.500 -0.502 0.000 1.496 26 K HN 0.323 nan 8.250 nan 0.000 0.415 27 E N 2.342 122.434 120.200 -0.180 0.000 2.415 27 E HA 0.089 4.439 4.350 -0.001 0.000 0.263 27 E C -1.990 174.623 176.600 0.021 0.000 0.995 27 E CA -1.309 55.062 56.400 -0.048 0.000 0.915 27 E CB 0.281 29.962 29.700 -0.031 0.000 0.951 27 E HN 0.399 nan 8.360 nan 0.000 0.449 28 P HA 0.094 nan 4.420 nan 0.000 0.280 28 P C 0.931 178.324 177.300 0.155 0.000 1.300 28 P CA -0.070 63.093 63.100 0.106 0.000 0.785 28 P CB 0.557 32.305 31.700 0.080 0.000 0.874 29 L N 2.528 123.804 121.223 0.088 0.000 2.064 29 L HA -0.266 4.073 4.340 -0.001 0.000 0.216 29 L C 2.324 179.251 176.870 0.095 0.000 1.077 29 L CA 1.920 56.811 54.840 0.085 0.000 0.766 29 L CB -0.807 41.282 42.059 0.050 0.000 0.890 29 L HN 0.393 nan 8.230 nan 0.000 0.435 30 K N -0.421 120.030 120.400 0.085 0.000 2.211 30 K HA -0.106 4.214 4.320 -0.001 0.000 0.203 30 K C 2.001 178.580 176.600 -0.036 0.000 1.050 30 K CA 0.879 57.218 56.287 0.087 0.000 0.945 30 K CB 0.033 32.610 32.500 0.127 0.000 0.732 30 K HN 0.291 nan 8.250 nan 0.000 0.451 31 I N 0.315 120.861 120.570 -0.040 0.000 2.333 31 I HA -0.166 4.003 4.170 -0.001 0.000 0.246 31 I C 1.837 177.784 176.117 -0.284 0.000 1.106 31 I CA 1.579 62.777 61.300 -0.171 0.000 1.411 31 I CB -1.036 36.853 38.000 -0.186 0.000 1.082 31 I HN 0.188 nan 8.210 nan 0.000 0.420 32 H N 0.372 119.364 119.070 -0.131 0.000 2.395 32 H HA -0.078 4.478 4.556 0.000 0.000 0.299 32 H C 2.189 177.423 175.328 -0.156 0.000 1.070 32 H CA 1.276 57.236 56.048 -0.146 0.000 1.356 32 H CB 0.019 29.708 29.762 -0.122 0.000 1.401 32 H HN 0.301 nan 8.280 nan 0.000 0.524 33 E N 0.108 120.290 120.200 -0.030 0.000 2.058 33 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 33 E C 2.352 178.755 176.600 -0.328 0.000 0.997 33 E CA 1.222 57.588 56.400 -0.057 0.000 0.801 33 E CB -0.011 29.737 29.700 0.080 0.000 0.746 33 E HN 0.324 nan 8.360 nan 0.000 0.450 34 S N -0.140 115.122 115.700 -0.730 0.000 2.356 34 S HA -0.178 4.291 4.470 -0.001 0.000 0.223 34 S C 2.068 176.426 174.600 -0.402 0.000 1.032 34 S CA 1.427 58.975 58.200 -1.085 0.000 1.005 34 S CB -0.153 62.445 63.200 -1.003 0.000 0.867 34 S HN 0.225 nan 8.310 nan 0.000 0.449 35 M N 0.685 120.117 119.600 -0.280 0.000 2.073 35 M HA -0.159 4.320 4.480 -0.001 0.000 0.258 35 M C 2.464 178.704 176.300 -0.100 0.000 1.070 35 M CA 1.911 57.108 55.300 -0.172 0.000 1.103 35 M CB -0.370 32.106 32.600 -0.207 0.000 1.321 35 M HN 0.261 nan 8.290 nan 0.000 0.405 36 R N -1.327 119.124 120.500 -0.081 0.000 2.120 36 R HA -0.187 4.153 4.340 -0.001 0.000 0.234 36 R C 2.154 178.461 176.300 0.012 0.000 1.123 36 R CA 1.666 57.749 56.100 -0.029 0.000 0.975 36 R CB -0.590 29.707 30.300 -0.006 0.000 0.866 36 R HN 0.433 nan 8.270 nan 0.000 0.446 37 Y N 1.020 121.269 120.300 -0.085 0.000 2.097 37 Y HA -0.251 4.298 4.550 -0.001 0.000 0.282 37 Y C 2.209 178.109 175.900 -0.000 0.000 1.152 37 Y CA 1.979 60.078 58.100 -0.001 0.000 1.136 37 Y CB -0.028 38.475 38.460 0.070 0.000 0.975 37 Y HN -0.088 nan 8.280 nan 0.000 0.498 38 S N -0.210 115.531 115.700 0.070 0.000 2.439 38 S HA -0.049 4.420 4.470 -0.001 0.000 0.224 38 S C 1.706 176.272 174.600 -0.058 0.000 1.029 38 S CA 0.764 58.953 58.200 -0.018 0.000 0.946 38 S CB -0.326 62.916 63.200 0.069 0.000 0.797 38 S HN 0.419 nan 8.310 nan 0.000 0.504 39 L N 1.551 122.747 121.223 -0.045 0.000 2.109 39 L HA 0.188 4.528 4.340 -0.001 0.000 0.207 39 L C 1.440 178.283 176.870 -0.045 0.000 1.086 39 L CA 1.678 56.493 54.840 -0.041 0.000 0.760 39 L CB -0.319 41.717 42.059 -0.038 0.000 0.910 39 L HN 0.254 nan 8.230 nan 0.000 0.437 40 L N -0.774 120.414 121.223 -0.059 0.000 2.607 40 L HA 0.246 4.585 4.340 -0.001 0.000 0.228 40 L C 2.112 178.932 176.870 -0.082 0.000 1.123 40 L CA 0.394 55.199 54.840 -0.059 0.000 0.890 40 L CB -0.606 41.426 42.059 -0.046 0.000 1.103 40 L HN 0.203 nan 8.230 nan 0.000 0.468 41 A N 0.832 123.581 122.820 -0.120 0.000 2.292 41 A HA 0.216 4.536 4.320 -0.001 0.000 0.209 41 A C 1.441 178.974 177.584 -0.085 0.000 1.209 41 A CA 0.796 52.747 52.037 -0.143 0.000 0.746 41 A CB -1.144 17.744 19.000 -0.186 0.000 0.764 41 A HN 0.502 nan 8.150 nan 0.000 0.492 42 G N -2.918 105.845 108.800 -0.062 0.000 2.870 42 G HA2 0.400 4.360 3.960 -0.001 0.000 0.685 42 G HA3 0.400 4.360 3.960 -0.001 0.000 0.685 42 G C 0.340 175.220 174.900 -0.034 0.000 1.556 42 G CA -0.153 44.919 45.100 -0.046 0.000 1.042 42 G HN 2.142 nan 8.290 nan 0.000 0.592 43 G N -0.456 108.327 108.800 -0.029 0.000 2.341 43 G HA2 0.620 4.580 3.960 -0.001 0.000 0.299 43 G HA3 0.620 4.580 3.960 -0.001 0.000 0.299 43 G C 0.391 175.273 174.900 -0.030 0.000 1.274 43 G CA 0.395 45.487 45.100 -0.014 0.000 0.853 43 G HN 1.020 nan 8.290 nan 0.000 0.493 44 K N -0.379 120.004 120.400 -0.028 0.000 2.365 44 K HA 0.094 4.414 4.320 -0.001 0.000 0.197 44 K C 0.888 177.442 176.600 -0.075 0.000 1.042 44 K CA 0.385 56.639 56.287 -0.055 0.000 0.987 44 K CB 0.000 32.474 32.500 -0.044 0.000 0.779 44 K HN 0.339 nan 8.250 nan 0.000 0.484 45 R N -0.612 119.847 120.500 -0.068 0.000 3.525 45 R HA -0.156 4.184 4.340 -0.001 0.000 0.276 45 R C 0.732 176.975 176.300 -0.095 0.000 1.116 45 R CA 0.651 56.702 56.100 -0.081 0.000 0.745 45 R CB -3.148 27.105 30.300 -0.079 0.000 1.185 45 R HN 0.153 nan 8.270 nan 0.000 0.454 46 V N 0.137 119.988 119.914 -0.103 0.000 2.469 46 V HA -0.270 3.850 4.120 -0.001 0.000 0.251 46 V C 2.564 178.604 176.094 -0.089 0.000 1.064 46 V CA 2.477 64.730 62.300 -0.079 0.000 1.066 46 V CB -0.263 31.508 31.823 -0.086 0.000 0.667 46 V HN 0.401 nan 8.190 nan 0.000 0.461 47 R N -0.172 120.240 120.500 -0.146 0.000 2.066 47 R HA -0.091 4.249 4.340 -0.001 0.000 0.232 47 R C -0.032 176.219 176.300 -0.082 0.000 1.131 47 R CA 1.678 57.699 56.100 -0.132 0.000 0.955 47 R CB -1.466 28.716 30.300 -0.196 0.000 0.851 47 R HN 0.462 nan 8.270 nan 0.000 0.432 48 P HA -0.171 nan 4.420 nan 0.000 0.217 48 P C 1.299 178.568 177.300 -0.052 0.000 1.151 48 P CA 1.073 64.137 63.100 -0.060 0.000 0.828 48 P CB -0.021 31.642 31.700 -0.061 0.000 0.788 49 M N -0.775 118.792 119.600 -0.053 0.000 2.132 49 M HA -0.121 4.359 4.480 -0.001 0.000 0.263 49 M C 1.818 178.132 176.300 0.023 0.000 1.065 49 M CA 1.873 57.153 55.300 -0.034 0.000 1.122 49 M CB -1.308 31.273 32.600 -0.032 0.000 1.365 49 M HN -0.065 nan 8.290 nan 0.000 0.411 50 L N -0.129 121.109 121.223 0.024 0.000 2.083 50 L HA -0.282 4.058 4.340 -0.001 0.000 0.209 50 L C 2.907 179.781 176.870 0.008 0.000 1.083 50 L CA 1.345 56.209 54.840 0.041 0.000 0.752 50 L CB -0.718 41.366 42.059 0.042 0.000 0.899 50 L HN 0.546 nan 8.230 nan 0.000 0.433 51 C N 0.141 119.434 119.300 -0.012 0.000 2.453 51 C HA -0.121 4.339 4.460 -0.001 0.000 0.277 51 C C 2.688 177.667 174.990 -0.017 0.000 1.262 51 C CA 0.397 59.402 59.018 -0.021 0.000 1.718 51 C CB -0.569 27.151 27.740 -0.032 0.000 2.031 51 C HN 0.407 nan 8.230 nan 0.000 0.480 52 I N 1.482 122.044 120.570 -0.014 0.000 2.142 52 I HA -0.171 3.999 4.170 -0.001 0.000 0.240 52 I C 2.939 179.065 176.117 0.015 0.000 1.078 52 I CA 1.725 63.021 61.300 -0.007 0.000 1.343 52 I CB -0.820 37.167 38.000 -0.022 0.000 1.046 52 I HN 0.415 nan 8.210 nan 0.000 0.405 53 A N 0.963 123.809 122.820 0.043 0.000 1.884 53 A HA -0.297 4.022 4.320 -0.001 0.000 0.219 53 A C 2.534 180.096 177.584 -0.036 0.000 1.197 53 A CA 2.457 54.529 52.037 0.058 0.000 0.637 53 A CB -1.075 17.977 19.000 0.087 0.000 0.827 53 A HN 0.487 nan 8.150 nan 0.000 0.450 54 A N -1.571 121.210 122.820 -0.065 0.000 1.940 54 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 54 A C 2.391 179.936 177.584 -0.065 0.000 1.176 54 A CA 1.756 53.726 52.037 -0.111 0.000 0.631 54 A CB -1.343 17.604 19.000 -0.088 0.000 0.814 54 A HN 0.741 nan 8.150 nan 0.000 0.446 55 C N -0.209 119.075 119.300 -0.027 0.000 2.462 55 C HA -0.083 4.377 4.460 -0.001 0.000 0.278 55 C C 2.598 177.594 174.990 0.010 0.000 1.253 55 C CA 1.463 60.478 59.018 -0.005 0.000 1.713 55 C CB -1.234 26.505 27.740 -0.002 0.000 2.049 55 C HN 0.714 nan 8.230 nan 0.000 0.477 56 E N 0.113 120.322 120.200 0.015 0.000 2.268 56 E HA -0.193 4.157 4.350 -0.001 0.000 0.195 56 E C 1.832 178.456 176.600 0.039 0.000 0.995 56 E CA 0.820 57.241 56.400 0.034 0.000 0.836 56 E CB -0.243 29.487 29.700 0.050 0.000 0.763 56 E HN 0.615 nan 8.360 nan 0.000 0.491 57 L N 0.953 122.171 121.223 -0.008 0.000 2.046 57 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 57 L C 2.136 179.063 176.870 0.094 0.000 1.077 57 L CA 1.329 56.146 54.840 -0.038 0.000 0.747 57 L CB -0.077 41.825 42.059 -0.262 0.000 0.896 57 L HN 0.108 nan 8.230 nan 0.000 0.432 58 V N -2.890 117.079 119.914 0.092 0.000 3.633 58 V HA 0.529 4.649 4.120 -0.001 0.000 0.283 58 V C 1.336 177.511 176.094 0.135 0.000 1.305 58 V CA 0.414 62.818 62.300 0.172 0.000 1.153 58 V CB -0.581 31.329 31.823 0.145 0.000 0.950 58 V HN 0.606 nan 8.190 nan 0.000 0.432 59 G N -0.952 107.914 108.800 0.110 0.000 2.184 59 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.206 59 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.206 59 G C 0.602 175.532 174.900 0.051 0.000 0.995 59 G CA -0.077 45.072 45.100 0.083 0.000 0.651 59 G HN 1.309 nan 8.290 nan 0.000 0.511 60 G N 0.133 108.958 108.800 0.042 0.000 2.588 60 G HA2 0.540 4.500 3.960 -0.001 0.000 0.281 60 G HA3 0.540 4.500 3.960 -0.001 0.000 0.281 60 G C -0.273 174.640 174.900 0.022 0.000 1.236 60 G CA 0.461 45.577 45.100 0.026 0.000 0.969 60 G HN 0.682 nan 8.290 nan 0.000 0.504 61 D N -1.824 118.583 120.400 0.013 0.000 2.342 61 D HA 0.144 4.783 4.640 -0.001 0.000 0.243 61 D C 0.826 177.129 176.300 0.004 0.000 1.019 61 D CA -0.728 53.279 54.000 0.011 0.000 0.864 61 D CB 2.150 42.954 40.800 0.008 0.000 1.315 61 D HN 0.546 nan 8.370 nan 0.000 0.468 62 E N 1.296 121.499 120.200 0.004 0.000 2.108 62 E HA -0.354 3.995 4.350 -0.001 0.000 0.203 62 E C 1.584 178.178 176.600 -0.010 0.000 1.022 62 E CA 2.151 58.547 56.400 -0.005 0.000 0.823 62 E CB -0.033 29.660 29.700 -0.010 0.000 0.744 62 E HN 0.460 nan 8.360 nan 0.000 0.456 63 S N -0.824 114.871 115.700 -0.008 0.000 2.368 63 S HA -0.239 4.230 4.470 -0.001 0.000 0.226 63 S C 2.002 176.593 174.600 -0.016 0.000 1.044 63 S CA 2.346 60.540 58.200 -0.010 0.000 1.062 63 S CB -0.760 62.435 63.200 -0.008 0.000 0.931 63 S HN 0.497 nan 8.310 nan 0.000 0.440 64 T N 1.442 115.987 114.554 -0.015 0.000 2.788 64 T HA 0.095 4.444 4.350 -0.001 0.000 0.268 64 T C 1.808 176.491 174.700 -0.028 0.000 1.044 64 T CA 1.319 63.406 62.100 -0.022 0.000 1.139 64 T CB -0.475 68.385 68.868 -0.014 0.000 0.867 64 T HN 0.553 nan 8.240 nan 0.000 0.454 65 A N 0.252 123.059 122.820 -0.022 0.000 2.275 65 A HA 0.367 4.686 4.320 -0.001 0.000 0.212 65 A C 1.919 179.487 177.584 -0.026 0.000 1.201 65 A CA 0.087 52.109 52.037 -0.026 0.000 0.843 65 A CB -0.416 18.573 19.000 -0.019 0.000 0.873 65 A HN 0.311 nan 8.150 nan 0.000 0.492 66 M N 1.070 120.658 119.600 -0.020 0.000 2.086 66 M HA 0.005 4.485 4.480 -0.001 0.000 0.261 66 M C -1.139 175.171 176.300 0.017 0.000 1.067 66 M CA 1.567 56.864 55.300 -0.004 0.000 1.116 66 M CB -1.180 31.423 32.600 0.005 0.000 1.348 66 M HN 0.110 nan 8.290 nan 0.000 0.407 67 P HA -0.046 nan 4.420 nan 0.000 0.216 67 P C 1.125 178.436 177.300 0.018 0.000 1.153 67 P CA 2.170 65.278 63.100 0.013 0.000 0.848 67 P CB -0.326 31.201 31.700 -0.289 0.000 0.787 68 A N -0.181 122.611 122.820 -0.047 0.000 1.972 68 A HA -0.080 4.240 4.320 -0.001 0.000 0.219 68 A C 2.262 179.817 177.584 -0.048 0.000 1.169 68 A CA 1.863 53.862 52.037 -0.063 0.000 0.635 68 A CB -1.517 17.443 19.000 -0.066 0.000 0.810 68 A HN 0.187 nan 8.150 nan 0.000 0.446 69 A N -0.912 121.891 122.820 -0.028 0.000 1.877 69 A HA -0.169 4.151 4.320 -0.001 0.000 0.216 69 A C 2.278 179.846 177.584 -0.026 0.000 1.186 69 A CA 1.661 53.679 52.037 -0.031 0.000 0.620 69 A CB -1.246 17.738 19.000 -0.027 0.000 0.822 69 A HN 0.587 nan 8.150 nan 0.000 0.443 70 C N -0.989 118.312 119.300 0.002 0.000 2.435 70 C HA 0.114 4.574 4.460 -0.001 0.000 0.279 70 C C 3.281 178.261 174.990 -0.017 0.000 1.321 70 C CA 0.541 59.560 59.018 0.001 0.000 1.752 70 C CB -1.358 26.396 27.740 0.024 0.000 1.959 70 C HN 0.695 nan 8.230 nan 0.000 0.500 71 A N 1.329 124.132 122.820 -0.029 0.000 1.858 71 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 71 A C 2.320 179.843 177.584 -0.101 0.000 1.190 71 A CA 2.478 54.458 52.037 -0.095 0.000 0.617 71 A CB -1.006 17.891 19.000 -0.171 0.000 0.827 71 A HN 0.648 nan 8.150 nan 0.000 0.443 72 V N -1.772 118.087 119.914 -0.092 0.000 2.594 72 V HA -0.203 3.916 4.120 -0.001 0.000 0.253 72 V C 2.122 178.192 176.094 -0.039 0.000 1.069 72 V CA 2.693 64.946 62.300 -0.078 0.000 1.082 72 V CB -0.913 30.861 31.823 -0.081 0.000 0.680 72 V HN 0.553 nan 8.190 nan 0.000 0.469 73 E N 0.385 120.568 120.200 -0.028 0.000 2.152 73 E HA -0.077 4.272 4.350 -0.001 0.000 0.192 73 E C 2.064 178.689 176.600 0.041 0.000 0.983 73 E CA 1.484 57.892 56.400 0.012 0.000 0.818 73 E CB -0.416 29.281 29.700 -0.005 0.000 0.758 73 E HN 0.644 nan 8.360 nan 0.000 0.467 74 M N -0.149 119.455 119.600 0.007 0.000 2.065 74 M HA -0.172 4.307 4.480 -0.001 0.000 0.259 74 M C 1.782 178.080 176.300 -0.004 0.000 1.069 74 M CA 1.124 56.427 55.300 0.006 0.000 1.110 74 M CB -0.290 32.319 32.600 0.015 0.000 1.328 74 M HN 0.196 nan 8.290 nan 0.000 0.405 75 I N -0.435 120.128 120.570 -0.012 0.000 2.163 75 I HA -0.314 3.856 4.170 -0.001 0.000 0.243 75 I C 2.453 178.588 176.117 0.029 0.000 1.085 75 I CA 1.967 63.262 61.300 -0.009 0.000 1.347 75 I CB -1.734 36.251 38.000 -0.025 0.000 1.044 75 I HN 0.382 nan 8.210 nan 0.000 0.408 76 H N 1.190 120.224 119.070 -0.060 0.000 2.319 76 H HA -0.144 4.411 4.556 -0.001 0.000 0.299 76 H C 2.174 177.472 175.328 -0.050 0.000 1.092 76 H CA 2.522 58.537 56.048 -0.056 0.000 1.302 76 H CB -0.259 29.466 29.762 -0.061 0.000 1.373 76 H HN 0.225 nan 8.280 nan 0.000 0.497 77 T N 1.212 115.737 114.554 -0.048 0.000 2.652 77 T HA -0.246 4.104 4.350 -0.001 0.000 0.267 77 T C 2.048 176.663 174.700 -0.141 0.000 1.039 77 T CA 2.325 64.347 62.100 -0.129 0.000 1.153 77 T CB -0.420 68.416 68.868 -0.053 0.000 0.863 77 T HN 0.570 nan 8.240 nan 0.000 0.428 78 M N 2.698 122.218 119.600 -0.134 0.000 2.296 78 M HA 0.037 4.516 4.480 -0.001 0.000 0.265 78 M C 2.185 178.317 176.300 -0.280 0.000 1.064 78 M CA 1.943 57.107 55.300 -0.227 0.000 1.109 78 M CB -1.203 31.239 32.600 -0.263 0.000 1.396 78 M HN 0.196 nan 8.290 nan 0.000 0.430 79 S N 0.415 116.014 115.700 -0.168 0.000 2.402 79 S HA 0.000 4.470 4.470 -0.001 0.000 0.229 79 S C 1.929 176.487 174.600 -0.069 0.000 1.021 79 S CA 1.031 59.174 58.200 -0.095 0.000 0.974 79 S CB -1.028 62.154 63.200 -0.030 0.000 0.800 79 S HN 0.655 nan 8.310 nan 0.000 0.484 80 L N 0.225 121.365 121.223 -0.138 0.000 2.095 80 L HA 0.094 4.434 4.340 -0.001 0.000 0.204 80 L C 2.885 179.755 176.870 -0.001 0.000 1.080 80 L CA 1.148 55.926 54.840 -0.102 0.000 0.759 80 L CB -0.510 41.420 42.059 -0.214 0.000 0.914 80 L HN 0.313 nan 8.230 nan 0.000 0.439 81 M N -1.137 118.462 119.600 -0.002 0.000 2.149 81 M HA -0.261 4.219 4.480 -0.001 0.000 0.261 81 M C 2.099 178.515 176.300 0.192 0.000 1.064 81 M CA 1.851 57.208 55.300 0.095 0.000 1.102 81 M CB -0.631 32.005 32.600 0.061 0.000 1.369 81 M HN 0.308 nan 8.290 nan 0.000 0.408 82 H N -1.381 117.694 119.070 0.008 0.000 2.436 82 H HA -0.107 4.449 4.556 -0.001 0.000 0.294 82 H C 1.615 176.937 175.328 -0.010 0.000 1.048 82 H CA 0.985 57.030 56.048 -0.004 0.000 1.353 82 H CB 0.105 29.867 29.762 0.001 0.000 1.414 82 H HN 0.420 nan 8.280 nan 0.000 0.536 83 D N 0.338 120.817 120.400 0.131 0.000 2.178 83 D HA -0.136 4.504 4.640 -0.001 0.000 0.202 83 D C 1.481 177.814 176.300 0.056 0.000 0.974 83 D CA 1.005 55.051 54.000 0.077 0.000 0.841 83 D CB 0.105 40.940 40.800 0.059 0.000 0.953 83 D HN 0.217 nan 8.370 nan 0.000 0.478 84 D N -0.250 120.195 120.400 0.074 0.000 2.277 84 D HA -0.001 4.639 4.640 -0.001 0.000 0.208 84 D C 0.638 176.919 176.300 -0.032 0.000 0.962 84 D CA 0.069 54.124 54.000 0.093 0.000 0.865 84 D CB -0.010 40.907 40.800 0.194 0.000 0.939 84 D HN 0.321 nan 8.370 nan 0.000 0.510 85 L N 1.353 122.470 121.223 -0.177 0.000 2.554 85 L HA -0.090 4.249 4.340 -0.001 0.000 0.293 85 L C -1.020 175.663 176.870 -0.312 0.000 1.252 85 L CA -0.807 53.763 54.840 -0.451 0.000 0.862 85 L CB 0.099 41.998 42.059 -0.266 0.000 1.113 85 L HN -0.149 nan 8.230 nan 0.000 0.510 86 P HA -0.222 nan 4.420 nan 0.000 0.217 86 P C 1.504 178.758 177.300 -0.076 0.000 1.158 86 P CA 1.714 64.738 63.100 -0.127 0.000 0.887 86 P CB -0.068 31.579 31.700 -0.089 0.000 0.792 87 C N -4.275 114.972 119.300 -0.089 0.000 2.472 87 C HA 0.138 4.598 4.460 -0.001 0.000 0.278 87 C C 1.935 176.899 174.990 -0.043 0.000 1.447 87 C CA 0.048 59.032 59.018 -0.057 0.000 1.773 87 C CB -1.663 26.040 27.740 -0.063 0.000 1.793 87 C HN 0.066 nan 8.230 nan 0.000 0.544 88 M N 1.609 121.179 119.600 -0.051 0.000 2.094 88 M HA 0.214 4.693 4.480 -0.001 0.000 0.163 88 M C 1.250 177.549 176.300 -0.002 0.000 1.495 88 M CA 0.801 56.089 55.300 -0.020 0.000 1.481 88 M CB -1.068 31.523 32.600 -0.014 0.000 0.856 88 M HN 0.060 nan 8.290 nan 0.000 0.650 89 D N 0.167 120.574 120.400 0.011 0.000 2.354 89 D HA 0.038 4.677 4.640 -0.001 0.000 0.209 89 D C -0.096 176.225 176.300 0.035 0.000 1.015 89 D CA 0.283 54.302 54.000 0.031 0.000 0.867 89 D CB -0.433 40.396 40.800 0.047 0.000 0.933 89 D HN 0.480 nan 8.370 nan 0.000 0.520 90 N N 1.831 120.543 118.700 0.021 0.000 2.614 90 N HA -0.174 4.565 4.740 -0.001 0.000 0.276 90 N C -1.521 174.049 175.510 0.099 0.000 1.119 90 N CA 0.467 53.545 53.050 0.047 0.000 0.742 90 N CB -0.590 37.915 38.487 0.031 0.000 0.900 90 N HN 0.017 nan 8.380 nan 0.000 0.549 91 D N 0.336 120.826 120.400 0.149 0.000 2.342 91 D HA 0.245 4.885 4.640 -0.001 0.000 0.243 91 D C 0.295 176.686 176.300 0.152 0.000 1.019 91 D CA -0.492 53.588 54.000 0.133 0.000 0.864 91 D CB 1.166 42.032 40.800 0.111 0.000 1.315 91 D HN 0.268 nan 8.370 nan 0.000 0.468 92 D N 0.353 120.802 120.400 0.081 0.000 2.338 92 D HA 0.165 4.804 4.640 -0.001 0.000 0.208 92 D C 0.377 176.693 176.300 0.026 0.000 0.997 92 D CA 0.577 54.593 54.000 0.027 0.000 0.880 92 D CB 0.960 41.769 40.800 0.015 0.000 0.980 92 D HN 0.245 nan 8.370 nan 0.000 0.509 93 L N -0.291 120.962 121.223 0.050 0.000 2.309 93 L HA 0.589 4.929 4.340 -0.001 0.000 0.261 93 L C -0.227 176.681 176.870 0.063 0.000 1.021 93 L CA -0.985 53.886 54.840 0.052 0.000 0.823 93 L CB 2.747 44.830 42.059 0.041 0.000 1.366 93 L HN -0.303 nan 8.230 nan 0.000 0.423 94 R N 1.779 122.314 120.500 0.058 0.000 2.603 94 R HA 0.259 4.599 4.340 -0.001 0.000 0.280 94 R C -0.811 175.509 176.300 0.033 0.000 1.185 94 R CA -0.550 55.580 56.100 0.050 0.000 1.039 94 R CB 0.941 31.275 30.300 0.056 0.000 1.247 94 R HN 0.750 nan 8.270 nan 0.000 0.413 95 R N 2.615 123.133 120.500 0.030 0.000 3.418 95 R HA -0.189 4.150 4.340 -0.001 0.000 0.274 95 R C 0.501 176.810 176.300 0.016 0.000 1.108 95 R CA 1.338 57.450 56.100 0.020 0.000 0.741 95 R CB -2.546 27.757 30.300 0.005 0.000 1.223 95 R HN 1.252 nan 8.270 nan 0.000 0.434 96 G N -0.954 107.860 108.800 0.024 0.000 2.302 96 G HA2 -0.418 3.542 3.960 -0.001 0.000 0.263 96 G HA3 -0.418 3.542 3.960 -0.001 0.000 0.263 96 G C 0.163 175.078 174.900 0.025 0.000 0.995 96 G CA 1.201 46.315 45.100 0.023 0.000 0.622 96 G HN 0.534 nan 8.290 nan 0.000 0.538 97 K N 0.963 121.380 120.400 0.027 0.000 2.156 97 K HA 0.654 4.974 4.320 -0.001 0.000 0.250 97 K C -2.480 174.169 176.600 0.081 0.000 0.955 97 K CA -2.602 53.713 56.287 0.046 0.000 0.855 97 K CB 0.880 33.393 32.500 0.021 0.000 1.101 97 K HN -0.026 nan 8.250 nan 0.000 0.434 98 P HA -0.035 nan 4.420 nan 0.000 0.264 98 P C -0.452 176.942 177.300 0.157 0.000 1.183 98 P CA 0.024 63.176 63.100 0.088 0.000 0.763 98 P CB 0.163 31.891 31.700 0.048 0.000 0.807 99 T N -0.280 114.304 114.554 0.049 0.000 2.795 99 T HA -0.004 4.345 4.350 -0.001 0.000 0.314 99 T C 1.372 176.123 174.700 0.085 0.000 1.069 99 T CA -0.413 61.743 62.100 0.094 0.000 1.071 99 T CB 0.330 69.239 68.868 0.067 0.000 0.988 99 T HN 0.336 nan 8.240 nan 0.000 0.543 100 N N 1.230 120.075 118.700 0.242 0.000 2.069 100 N HA -0.217 4.523 4.740 -0.001 0.000 0.191 100 N C 1.833 177.443 175.510 0.167 0.000 1.031 100 N CA 1.934 55.131 53.050 0.245 0.000 0.852 100 N CB -0.466 38.185 38.487 0.273 0.000 1.018 100 N HN 0.903 nan 8.380 nan 0.000 0.423 101 H N -0.794 118.343 119.070 0.111 0.000 2.524 101 H HA 0.035 4.591 4.556 -0.001 0.000 0.282 101 H C 1.642 176.982 175.328 0.020 0.000 1.016 101 H CA 0.466 56.560 56.048 0.077 0.000 1.270 101 H CB -0.224 29.570 29.762 0.055 0.000 1.394 101 H HN 0.204 nan 8.280 nan 0.000 0.568 102 M N 0.816 120.094 119.600 -0.537 0.000 2.288 102 M HA 0.130 4.609 4.480 -0.001 0.000 0.266 102 M C 2.200 178.330 176.300 -0.284 0.000 1.072 102 M CA 1.140 56.218 55.300 -0.369 0.000 1.132 102 M CB -0.489 31.902 32.600 -0.348 0.000 1.386 102 M HN 0.462 nan 8.290 nan 0.000 0.432 103 A N -2.041 120.560 122.820 -0.366 0.000 2.220 103 A HA 0.187 4.507 4.320 -0.001 0.000 0.211 103 A C 1.279 178.310 177.584 -0.921 0.000 1.176 103 A CA 0.250 51.901 52.037 -0.643 0.000 0.834 103 A CB -0.090 18.377 19.000 -0.887 0.000 0.868 103 A HN 0.387 nan 8.150 nan 0.000 0.488 104 F N -1.085 118.749 119.950 -0.193 0.000 2.831 104 F HA 0.452 4.978 4.527 -0.001 0.000 0.334 104 F C 1.173 176.941 175.800 -0.054 0.000 1.071 104 F CA 0.405 58.332 58.000 -0.121 0.000 1.172 104 F CB 0.747 39.673 39.000 -0.123 0.000 1.054 104 F HN 0.340 nan 8.300 nan 0.000 0.572 105 G N 1.017 109.866 108.800 0.081 0.000 2.692 105 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.686 105 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.686 105 G C 0.224 175.215 174.900 0.152 0.000 1.243 105 G CA -0.369 44.787 45.100 0.094 0.000 0.782 105 G HN 0.218 nan 8.290 nan 0.000 0.625 106 E N 0.011 120.288 120.200 0.128 0.000 2.038 106 E HA -0.167 4.183 4.350 -0.001 0.000 0.195 106 E C 2.801 179.433 176.600 0.054 0.000 1.000 106 E CA 1.782 58.236 56.400 0.090 0.000 0.803 106 E CB -0.133 29.585 29.700 0.031 0.000 0.750 106 E HN 0.553 nan 8.360 nan 0.000 0.448 107 S N 0.105 115.831 115.700 0.043 0.000 2.353 107 S HA -0.169 4.300 4.470 -0.001 0.000 0.222 107 S C 2.139 176.762 174.600 0.038 0.000 1.035 107 S CA 1.353 59.569 58.200 0.028 0.000 1.025 107 S CB -0.283 62.932 63.200 0.025 0.000 0.902 107 S HN 0.113 nan 8.310 nan 0.000 0.440 108 V N 1.914 121.864 119.914 0.060 0.000 2.490 108 V HA -0.124 3.996 4.120 -0.001 0.000 0.250 108 V C 2.764 178.881 176.094 0.039 0.000 1.061 108 V CA 1.755 64.085 62.300 0.051 0.000 1.064 108 V CB -1.215 30.666 31.823 0.096 0.000 0.670 108 V HN 0.631 nan 8.190 nan 0.000 0.461 109 A N -0.468 122.405 122.820 0.088 0.000 1.897 109 A HA -0.116 4.204 4.320 -0.001 0.000 0.215 109 A C 2.368 180.027 177.584 0.124 0.000 1.181 109 A CA 1.764 53.866 52.037 0.107 0.000 0.620 109 A CB -0.576 18.539 19.000 0.191 0.000 0.821 109 A HN 0.315 nan 8.150 nan 0.000 0.443 110 V N 0.287 120.245 119.914 0.074 0.000 2.255 110 V HA -0.283 3.837 4.120 -0.001 0.000 0.247 110 V C 2.570 178.748 176.094 0.139 0.000 1.051 110 V CA 2.119 64.445 62.300 0.044 0.000 1.018 110 V CB -0.800 30.982 31.823 -0.068 0.000 0.641 110 V HN 0.566 nan 8.190 nan 0.000 0.445 111 L N -0.253 121.007 121.223 0.061 0.000 2.141 111 L HA -0.110 4.230 4.340 -0.001 0.000 0.209 111 L C 2.697 179.575 176.870 0.014 0.000 1.094 111 L CA 1.267 56.131 54.840 0.040 0.000 0.763 111 L CB -0.744 41.320 42.059 0.008 0.000 0.908 111 L HN 0.373 nan 8.230 nan 0.000 0.437 112 A N 0.441 123.253 122.820 -0.013 0.000 1.877 112 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 112 A C 2.409 179.962 177.584 -0.052 0.000 1.186 112 A CA 1.747 53.733 52.037 -0.084 0.000 0.620 112 A CB -1.263 17.657 19.000 -0.133 0.000 0.822 112 A HN 0.425 nan 8.150 nan 0.000 0.443 113 G N -0.042 108.765 108.800 0.011 0.000 2.446 113 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.217 113 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.217 113 G C 1.146 176.015 174.900 -0.050 0.000 1.168 113 G CA 1.265 46.314 45.100 -0.086 0.000 0.771 113 G HN 0.469 nan 8.290 nan 0.000 0.551 114 D N 1.002 121.450 120.400 0.080 0.000 2.149 114 D HA -0.052 4.588 4.640 -0.001 0.000 0.198 114 D C 2.788 179.119 176.300 0.051 0.000 0.990 114 D CA 1.184 55.233 54.000 0.081 0.000 0.839 114 D CB -0.413 40.446 40.800 0.099 0.000 0.948 114 D HN 0.329 nan 8.370 nan 0.000 0.460 115 A N 0.743 123.569 122.820 0.011 0.000 1.902 115 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 115 A C 2.399 180.016 177.584 0.055 0.000 1.181 115 A CA 0.791 52.828 52.037 0.000 0.000 0.623 115 A CB -0.747 18.186 19.000 -0.112 0.000 0.818 115 A HN 0.196 nan 8.150 nan 0.000 0.443 116 L N -1.045 120.188 121.223 0.017 0.000 2.083 116 L HA -0.172 4.168 4.340 -0.001 0.000 0.209 116 L C 2.545 179.474 176.870 0.099 0.000 1.083 116 L CA 1.004 55.878 54.840 0.057 0.000 0.752 116 L CB -0.463 41.586 42.059 -0.016 0.000 0.899 116 L HN 0.450 nan 8.230 nan 0.000 0.433 117 L N -0.194 121.074 121.223 0.075 0.000 2.027 117 L HA -0.180 4.159 4.340 -0.001 0.000 0.206 117 L C 2.747 179.765 176.870 0.247 0.000 1.074 117 L CA 2.317 57.232 54.840 0.126 0.000 0.745 117 L CB -0.632 41.495 42.059 0.113 0.000 0.898 117 L HN 0.355 nan 8.230 nan 0.000 0.433 118 S N -1.852 113.985 115.700 0.229 0.000 2.425 118 S HA -0.162 4.308 4.470 -0.001 0.000 0.225 118 S C 2.126 176.901 174.600 0.292 0.000 1.024 118 S CA 0.733 59.101 58.200 0.280 0.000 0.951 118 S CB -1.270 62.037 63.200 0.178 0.000 0.796 118 S HN 0.433 nan 8.310 nan 0.000 0.498 119 F N 2.741 122.748 119.950 0.095 0.000 2.269 119 F HA 0.060 4.586 4.527 -0.001 0.000 0.301 119 F C 2.436 178.278 175.800 0.069 0.000 1.082 119 F CA 0.712 58.755 58.000 0.073 0.000 1.360 119 F CB -0.397 38.612 39.000 0.016 0.000 1.041 119 F HN 0.324 nan 8.300 nan 0.000 0.512 120 A N 0.073 122.879 122.820 -0.024 0.000 1.902 120 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 120 A C 1.905 179.282 177.584 -0.345 0.000 1.181 120 A CA 1.653 53.554 52.037 -0.226 0.000 0.623 120 A CB -1.293 17.552 19.000 -0.257 0.000 0.818 120 A HN 0.432 nan 8.150 nan 0.000 0.443 121 F N -0.217 119.685 119.950 -0.079 0.000 2.206 121 F HA -0.039 4.488 4.527 -0.001 0.000 0.298 121 F C 2.348 178.076 175.800 -0.120 0.000 1.090 121 F CA 1.432 59.388 58.000 -0.074 0.000 1.323 121 F CB -0.275 38.706 39.000 -0.032 0.000 1.028 121 F HN 0.388 nan 8.300 nan 0.000 0.492 122 E N -0.461 119.746 120.200 0.012 0.000 2.077 122 E HA -0.307 4.043 4.350 -0.001 0.000 0.193 122 E C 2.097 178.567 176.600 -0.217 0.000 0.989 122 E CA 1.568 57.925 56.400 -0.071 0.000 0.800 122 E CB -0.228 29.460 29.700 -0.021 0.000 0.746 122 E HN 0.493 nan 8.360 nan 0.000 0.452 123 H N -0.165 118.532 119.070 -0.622 0.000 2.357 123 H HA -0.044 4.511 4.556 -0.001 0.000 0.301 123 H C 1.997 177.147 175.328 -0.296 0.000 1.082 123 H CA 1.777 57.464 56.048 -0.603 0.000 1.342 123 H CB -0.166 29.050 29.762 -0.909 0.000 1.389 123 H HN 0.027 nan 8.280 nan 0.000 0.511 124 V N 0.530 120.288 119.914 -0.261 0.000 2.295 124 V HA -0.257 3.863 4.120 -0.001 0.000 0.246 124 V C 2.657 178.645 176.094 -0.177 0.000 1.049 124 V CA 1.766 63.933 62.300 -0.223 0.000 1.024 124 V CB -1.145 30.579 31.823 -0.165 0.000 0.648 124 V HN 0.676 nan 8.190 nan 0.000 0.447 125 A N -0.542 122.210 122.820 -0.114 0.000 1.930 125 A HA 0.035 4.354 4.320 -0.001 0.000 0.217 125 A C 2.210 179.745 177.584 -0.081 0.000 1.175 125 A CA 1.942 53.942 52.037 -0.061 0.000 0.627 125 A CB -0.458 18.544 19.000 0.002 0.000 0.815 125 A HN 0.585 nan 8.150 nan 0.000 0.443 126 A N -1.615 121.136 122.820 -0.115 0.000 2.197 126 A HA 0.604 4.923 4.320 -0.001 0.000 0.210 126 A C 1.965 179.470 177.584 -0.131 0.000 1.180 126 A CA 1.085 53.068 52.037 -0.091 0.000 0.846 126 A CB -0.199 18.772 19.000 -0.048 0.000 0.884 126 A HN 0.884 nan 8.150 nan 0.000 0.487 127 A N -0.959 121.710 122.820 -0.251 0.000 2.197 127 A HA 0.311 4.631 4.320 -0.001 0.000 0.210 127 A C 0.959 178.413 177.584 -0.216 0.000 1.180 127 A CA 0.457 52.325 52.037 -0.281 0.000 0.846 127 A CB -0.320 18.333 19.000 -0.578 0.000 0.884 127 A HN 0.201 nan 8.150 nan 0.000 0.487 128 T N 2.101 116.540 114.554 -0.193 0.000 2.817 128 T HA 0.341 4.690 4.350 -0.001 0.000 0.295 128 T C -0.202 174.450 174.700 -0.080 0.000 0.958 128 T CA 0.602 62.627 62.100 -0.126 0.000 1.157 128 T CB 0.356 69.161 68.868 -0.105 0.000 0.898 128 T HN 0.232 nan 8.240 nan 0.000 0.536 129 K N 1.286 121.649 120.400 -0.061 0.000 2.281 129 K HA 0.652 4.972 4.320 -0.001 0.000 0.242 129 K C 0.848 177.430 176.600 -0.029 0.000 0.971 129 K CA -0.258 56.005 56.287 -0.040 0.000 0.834 129 K CB 1.658 34.138 32.500 -0.033 0.000 1.181 129 K HN 0.640 nan 8.250 nan 0.000 0.435 130 G N 0.111 108.899 108.800 -0.020 0.000 2.204 130 G HA2 0.081 4.040 3.960 -0.001 0.000 0.244 130 G HA3 0.081 4.040 3.960 -0.001 0.000 0.244 130 G C -0.429 174.464 174.900 -0.012 0.000 1.062 130 G CA 0.090 45.182 45.100 -0.014 0.000 0.798 130 G HN 0.791 nan 8.290 nan 0.000 0.496 131 A N -0.258 122.553 122.820 -0.014 0.000 2.555 131 A HA 0.856 5.175 4.320 -0.001 0.000 0.297 131 A C -2.398 175.180 177.584 -0.010 0.000 1.060 131 A CA -0.603 51.428 52.037 -0.010 0.000 0.710 131 A CB 1.854 20.845 19.000 -0.014 0.000 1.282 131 A HN 0.462 nan 8.150 nan 0.000 0.399 132 P HA 0.295 nan 4.420 nan 0.000 0.272 132 P C -2.239 175.058 177.300 -0.004 0.000 1.230 132 P CA -1.002 62.096 63.100 -0.003 0.000 0.788 132 P CB 0.470 32.170 31.700 -0.000 0.000 0.949 133 P HA -0.206 nan 4.420 nan 0.000 0.216 133 P C 1.253 178.554 177.300 0.002 0.000 1.153 133 P CA 1.744 64.843 63.100 -0.002 0.000 0.858 133 P CB -0.116 31.583 31.700 -0.001 0.000 0.789 134 E N -0.565 119.637 120.200 0.003 0.000 2.338 134 E HA -0.163 4.187 4.350 -0.001 0.000 0.197 134 E C 1.973 178.577 176.600 0.008 0.000 1.007 134 E CA 0.969 57.373 56.400 0.006 0.000 0.849 134 E CB -0.740 28.964 29.700 0.006 0.000 0.774 134 E HN 0.114 nan 8.360 nan 0.000 0.506 135 R N 0.464 120.967 120.500 0.005 0.000 2.080 135 R HA 0.205 4.544 4.340 -0.001 0.000 0.222 135 R C 2.074 178.376 176.300 0.004 0.000 1.107 135 R CA 1.034 57.137 56.100 0.005 0.000 0.980 135 R CB -0.158 30.144 30.300 0.003 0.000 0.879 135 R HN 0.245 nan 8.270 nan 0.000 0.439 136 I N -0.127 120.443 120.570 -0.001 0.000 2.315 136 I HA -0.218 3.951 4.170 -0.001 0.000 0.248 136 I C 1.935 178.060 176.117 0.013 0.000 1.117 136 I CA 0.794 62.092 61.300 -0.004 0.000 1.404 136 I CB -0.127 37.864 38.000 -0.014 0.000 1.071 136 I HN 0.017 nan 8.210 nan 0.000 0.419 137 V N 0.862 120.785 119.914 0.016 0.000 2.307 137 V HA -0.267 3.853 4.120 -0.001 0.000 0.245 137 V C 2.664 178.778 176.094 0.034 0.000 1.045 137 V CA 1.796 64.112 62.300 0.027 0.000 1.024 137 V CB -0.735 31.099 31.823 0.019 0.000 0.651 137 V HN 0.405 nan 8.190 nan 0.000 0.449 138 R N -0.243 120.272 120.500 0.025 0.000 2.105 138 R HA -0.159 4.180 4.340 -0.001 0.000 0.239 138 R C 2.193 178.514 176.300 0.035 0.000 1.135 138 R CA 1.747 57.864 56.100 0.028 0.000 0.967 138 R CB -0.317 29.995 30.300 0.021 0.000 0.861 138 R HN 0.410 nan 8.270 nan 0.000 0.442 139 V N 1.114 121.046 119.914 0.029 0.000 2.515 139 V HA -0.207 3.913 4.120 -0.001 0.000 0.250 139 V C 2.260 178.385 176.094 0.051 0.000 1.058 139 V CA 1.388 63.702 62.300 0.025 0.000 1.064 139 V CB -0.231 31.594 31.823 0.002 0.000 0.675 139 V HN 0.325 nan 8.190 nan 0.000 0.461 140 L N 0.125 121.398 121.223 0.084 0.000 2.093 140 L HA -0.056 4.284 4.340 -0.001 0.000 0.208 140 L C 2.577 179.581 176.870 0.222 0.000 1.085 140 L CA 1.636 56.592 54.840 0.194 0.000 0.755 140 L CB -0.968 41.220 42.059 0.214 0.000 0.904 140 L HN 0.448 nan 8.230 nan 0.000 0.435 141 G N -0.812 108.059 108.800 0.120 0.000 2.402 141 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.216 141 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.216 141 G C 1.475 176.434 174.900 0.097 0.000 1.162 141 G CA 0.251 45.407 45.100 0.094 0.000 0.777 141 G HN 0.228 nan 8.290 nan 0.000 0.539 142 E N 0.016 120.263 120.200 0.078 0.000 2.153 142 E HA -0.073 4.277 4.350 -0.001 0.000 0.194 142 E C 2.460 179.102 176.600 0.070 0.000 0.988 142 E CA 0.484 56.921 56.400 0.061 0.000 0.811 142 E CB -0.281 29.441 29.700 0.038 0.000 0.746 142 E HN 0.394 nan 8.360 nan 0.000 0.466 143 L N 0.767 122.043 121.223 0.087 0.000 2.056 143 L HA -0.038 4.302 4.340 -0.001 0.000 0.207 143 L C 2.173 179.151 176.870 0.180 0.000 1.078 143 L CA 1.937 56.816 54.840 0.064 0.000 0.749 143 L CB -0.665 41.365 42.059 -0.048 0.000 0.901 143 L HN 0.018 nan 8.230 nan 0.000 0.433 144 A N -1.334 121.669 122.820 0.305 0.000 1.930 144 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 144 A C 2.277 179.951 177.584 0.150 0.000 1.175 144 A CA 1.796 54.004 52.037 0.285 0.000 0.627 144 A CB -0.990 18.104 19.000 0.156 0.000 0.815 144 A HN 0.290 nan 8.150 nan 0.000 0.443 145 V N 0.887 120.867 119.914 0.111 0.000 2.358 145 V HA -0.206 3.913 4.120 -0.001 0.000 0.246 145 V C 2.910 179.051 176.094 0.079 0.000 1.047 145 V CA 2.324 64.674 62.300 0.083 0.000 1.035 145 V CB -0.627 31.234 31.823 0.065 0.000 0.658 145 V HN 0.806 nan 8.190 nan 0.000 0.452 146 S N 0.460 116.200 115.700 0.066 0.000 2.515 146 S HA -0.030 4.440 4.470 -0.001 0.000 0.231 146 S C 1.662 176.290 174.600 0.046 0.000 0.987 146 S CA 1.305 59.528 58.200 0.037 0.000 0.936 146 S CB -0.486 62.721 63.200 0.010 0.000 0.766 146 S HN 0.782 nan 8.310 nan 0.000 0.528 147 I N -2.406 118.212 120.570 0.082 0.000 4.139 147 I HA 0.510 4.679 4.170 -0.001 0.000 0.335 147 I C 1.049 177.227 176.117 0.103 0.000 1.327 147 I CA -0.375 60.977 61.300 0.088 0.000 1.112 147 I CB -0.155 37.904 38.000 0.099 0.000 1.058 147 I HN 0.214 nan 8.210 nan 0.000 0.396 148 G N 1.206 110.070 108.800 0.106 0.000 2.714 148 G HA2 0.181 4.140 3.960 -0.001 0.000 0.197 148 G HA3 0.181 4.140 3.960 -0.001 0.000 0.197 148 G C 0.601 175.564 174.900 0.106 0.000 1.449 148 G CA 0.252 45.411 45.100 0.099 0.000 1.065 148 G HN 0.203 nan 8.290 nan 0.000 0.575 149 S N -0.229 115.528 115.700 0.094 0.000 2.584 149 S HA -0.022 4.447 4.470 -0.001 0.000 0.240 149 S C 1.157 175.837 174.600 0.133 0.000 0.975 149 S CA 1.128 59.388 58.200 0.099 0.000 0.949 149 S CB -0.070 63.175 63.200 0.075 0.000 0.761 149 S HN 0.619 nan 8.310 nan 0.000 0.536 150 E N -0.154 120.139 120.200 0.155 0.000 2.660 150 E HA 0.280 4.630 4.350 -0.001 0.000 0.216 150 E C 0.948 177.714 176.600 0.276 0.000 0.986 150 E CA -0.137 56.394 56.400 0.217 0.000 1.037 150 E CB 1.061 30.856 29.700 0.158 0.000 1.041 150 E HN 0.431 nan 8.360 nan 0.000 0.480 151 G N 0.505 109.443 108.800 0.230 0.000 3.366 151 G HA2 0.160 4.120 3.960 -0.001 0.000 0.179 151 G HA3 0.160 4.120 3.960 -0.001 0.000 0.179 151 G C 0.585 175.580 174.900 0.158 0.000 1.143 151 G CA -0.523 44.674 45.100 0.162 0.000 0.810 151 G HN 0.086 nan 8.290 nan 0.000 0.697 152 L N 0.369 121.643 121.223 0.085 0.000 1.951 152 L HA -0.170 4.169 4.340 -0.001 0.000 0.222 152 L C 2.961 179.895 176.870 0.107 0.000 1.078 152 L CA 2.067 56.955 54.840 0.081 0.000 0.778 152 L CB -0.507 41.589 42.059 0.061 0.000 0.893 152 L HN 0.206 nan 8.230 nan 0.000 0.436 153 V N 0.222 120.198 119.914 0.103 0.000 2.317 153 V HA -0.409 3.711 4.120 -0.001 0.000 0.251 153 V C 2.758 178.916 176.094 0.108 0.000 1.065 153 V CA 2.008 64.368 62.300 0.101 0.000 1.049 153 V CB -1.119 30.761 31.823 0.094 0.000 0.651 153 V HN 0.687 nan 8.190 nan 0.000 0.450 154 A N 0.056 122.951 122.820 0.125 0.000 1.902 154 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 154 A C 2.435 180.121 177.584 0.169 0.000 1.181 154 A CA 1.948 54.064 52.037 0.132 0.000 0.623 154 A CB -1.212 17.861 19.000 0.122 0.000 0.818 154 A HN 0.549 nan 8.150 nan 0.000 0.443 155 G N -1.059 107.841 108.800 0.168 0.000 2.421 155 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.216 155 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.216 155 G C 1.632 176.621 174.900 0.149 0.000 1.171 155 G CA 1.341 46.556 45.100 0.192 0.000 0.775 155 G HN 0.523 nan 8.290 nan 0.000 0.543 156 Q N -0.050 119.824 119.800 0.122 0.000 2.084 156 Q HA -0.017 4.323 4.340 -0.001 0.000 0.202 156 Q C 2.693 178.744 176.000 0.084 0.000 0.978 156 Q CA 1.299 57.162 55.803 0.101 0.000 0.844 156 Q CB -0.405 28.389 28.738 0.094 0.000 0.898 156 Q HN 0.296 nan 8.270 nan 0.000 0.426 157 V N -0.945 119.016 119.914 0.079 0.000 2.323 157 V HA -0.182 3.937 4.120 -0.001 0.000 0.244 157 V C 2.132 178.251 176.094 0.043 0.000 1.041 157 V CA 1.461 63.793 62.300 0.055 0.000 1.025 157 V CB -0.414 31.437 31.823 0.046 0.000 0.656 157 V HN 0.201 nan 8.190 nan 0.000 0.451 158 V N 0.388 120.328 119.914 0.043 0.000 2.626 158 V HA -0.266 3.853 4.120 -0.001 0.000 0.252 158 V C 2.184 178.314 176.094 0.061 0.000 1.067 158 V CA 2.317 64.617 62.300 -0.000 0.000 1.081 158 V CB -0.557 31.195 31.823 -0.117 0.000 0.686 158 V HN 0.660 nan 8.190 nan 0.000 0.468 159 D N -0.285 120.165 120.400 0.084 0.000 2.084 159 D HA -0.142 4.498 4.640 -0.001 0.000 0.196 159 D C 2.105 178.450 176.300 0.075 0.000 0.985 159 D CA 1.256 55.313 54.000 0.096 0.000 0.826 159 D CB -0.050 40.811 40.800 0.103 0.000 0.978 159 D HN 0.147 nan 8.370 nan 0.000 0.456 160 V N -0.143 119.807 119.914 0.060 0.000 2.380 160 V HA -0.275 3.845 4.120 -0.001 0.000 0.251 160 V C 2.051 178.164 176.094 0.032 0.000 1.063 160 V CA 1.471 63.796 62.300 0.042 0.000 1.055 160 V CB -0.260 31.585 31.823 0.035 0.000 0.657 160 V HN 0.506 nan 8.190 nan 0.000 0.455 161 C N -0.767 118.552 119.300 0.032 0.000 2.697 161 C HA 0.187 4.647 4.460 -0.001 0.000 0.267 161 C C 2.027 177.029 174.990 0.020 0.000 1.278 161 C CA 0.183 59.212 59.018 0.019 0.000 1.708 161 C CB -1.055 26.691 27.740 0.010 0.000 1.860 161 C HN 0.497 nan 8.230 nan 0.000 0.589 162 S N 0.220 115.944 115.700 0.041 0.000 2.663 162 S HA 0.087 4.557 4.470 -0.001 0.000 0.243 162 S C 0.977 175.582 174.600 0.008 0.000 1.009 162 S CA -0.137 58.078 58.200 0.025 0.000 0.988 162 S CB -0.123 63.154 63.200 0.128 0.000 0.896 162 S HN 0.636 nan 8.310 nan 0.000 0.502 163 E N 0.677 120.885 120.200 0.013 0.000 2.474 163 E HA 0.104 4.454 4.350 -0.001 0.000 0.194 163 E C 1.631 178.230 176.600 -0.002 0.000 1.041 163 E CA 0.080 56.486 56.400 0.011 0.000 0.874 163 E CB 0.294 30.006 29.700 0.021 0.000 0.914 163 E HN 0.467 nan 8.360 nan 0.000 0.498 164 G N 0.637 109.430 108.800 -0.011 0.000 3.159 164 G HA2 0.063 4.023 3.960 -0.001 0.000 0.232 164 G HA3 0.063 4.023 3.960 -0.001 0.000 0.232 164 G C 0.541 175.423 174.900 -0.029 0.000 1.116 164 G CA -0.347 44.743 45.100 -0.016 0.000 0.767 164 G HN 0.065 nan 8.290 nan 0.000 0.547 165 M N 2.171 121.745 119.600 -0.044 0.000 3.028 165 M HA 0.558 5.037 4.480 -0.001 0.000 0.296 165 M C 1.553 177.808 176.300 -0.075 0.000 1.314 165 M CA -0.501 54.758 55.300 -0.069 0.000 1.383 165 M CB 0.859 33.398 32.600 -0.102 0.000 1.128 165 M HN 0.092 nan 8.290 nan 0.000 0.544 166 A N 2.560 125.348 122.820 -0.053 0.000 1.896 166 A HA -0.211 4.108 4.320 -0.001 0.000 0.220 166 A C 1.075 178.621 177.584 -0.063 0.000 1.206 166 A CA 1.709 53.719 52.037 -0.046 0.000 0.647 166 A CB -0.513 18.468 19.000 -0.032 0.000 0.828 166 A HN 0.824 nan 8.150 nan 0.000 0.455 167 E N 0.127 120.285 120.200 -0.071 0.000 2.220 167 E HA 0.373 4.723 4.350 -0.001 0.000 0.272 167 E C -1.480 175.044 176.600 -0.127 0.000 1.099 167 E CA -0.218 56.134 56.400 -0.080 0.000 0.907 167 E CB 0.292 29.951 29.700 -0.067 0.000 1.022 167 E HN 0.131 nan 8.360 nan 0.000 0.428 168 V N 4.191 124.030 119.914 -0.124 0.000 2.686 168 V HA 0.462 4.582 4.120 -0.001 0.000 0.306 168 V C 0.516 176.558 176.094 -0.087 0.000 1.065 168 V CA -0.528 61.666 62.300 -0.176 0.000 0.894 168 V CB 1.961 33.661 31.823 -0.204 0.000 1.004 168 V HN 0.812 nan 8.190 nan 0.000 0.424 169 G N 1.731 110.498 108.800 -0.054 0.000 2.528 169 G HA2 0.448 4.408 3.960 -0.001 0.000 0.289 169 G HA3 0.448 4.408 3.960 -0.001 0.000 0.289 169 G C 0.695 175.611 174.900 0.026 0.000 1.192 169 G CA -0.426 44.669 45.100 -0.009 0.000 0.921 169 G HN 0.701 nan 8.290 nan 0.000 0.512 170 L N 0.503 121.733 121.223 0.012 0.000 2.051 170 L HA -0.175 4.164 4.340 -0.001 0.000 0.214 170 L C 2.617 179.529 176.870 0.071 0.000 1.076 170 L CA 2.948 57.801 54.840 0.022 0.000 0.758 170 L CB -0.528 41.547 42.059 0.027 0.000 0.890 170 L HN 0.765 nan 8.230 nan 0.000 0.433 171 D N -2.129 118.321 120.400 0.083 0.000 2.182 171 D HA -0.314 4.325 4.640 -0.001 0.000 0.201 171 D C 2.030 178.413 176.300 0.139 0.000 0.986 171 D CA 2.027 56.093 54.000 0.110 0.000 0.847 171 D CB -0.556 40.297 40.800 0.089 0.000 0.942 171 D HN 0.679 nan 8.370 nan 0.000 0.467 172 H N -0.708 118.379 119.070 0.028 0.000 2.403 172 H HA 0.069 4.625 4.556 -0.001 0.000 0.298 172 H C 2.041 177.381 175.328 0.019 0.000 1.059 172 H CA 1.187 57.242 56.048 0.011 0.000 1.363 172 H CB -0.138 29.596 29.762 -0.045 0.000 1.410 172 H HN 0.105 nan 8.280 nan 0.000 0.528 173 L N 0.923 122.189 121.223 0.072 0.000 2.027 173 L HA -0.103 4.237 4.340 -0.001 0.000 0.206 173 L C 1.890 178.676 176.870 -0.139 0.000 1.074 173 L CA 1.843 56.605 54.840 -0.130 0.000 0.745 173 L CB -0.551 41.372 42.059 -0.226 0.000 0.898 173 L HN 0.346 nan 8.230 nan 0.000 0.433 174 E N -1.286 118.962 120.200 0.080 0.000 2.110 174 E HA -0.260 4.089 4.350 -0.001 0.000 0.193 174 E C 2.030 178.771 176.600 0.235 0.000 0.988 174 E CA 1.375 57.911 56.400 0.226 0.000 0.804 174 E CB -0.334 29.530 29.700 0.273 0.000 0.745 174 E HN 0.511 nan 8.360 nan 0.000 0.458 175 F N 1.457 121.450 119.950 0.072 0.000 2.046 175 F HA -0.240 4.287 4.527 -0.001 0.000 0.297 175 F C 2.055 177.964 175.800 0.181 0.000 1.123 175 F CA 1.510 59.595 58.000 0.142 0.000 1.199 175 F CB -0.258 38.689 39.000 -0.087 0.000 0.972 175 F HN -0.106 nan 8.300 nan 0.000 0.474 176 I N -0.353 120.391 120.570 0.289 0.000 2.163 176 I HA -0.381 3.788 4.170 -0.001 0.000 0.243 176 I C 2.494 178.717 176.117 0.177 0.000 1.085 176 I CA 1.570 62.982 61.300 0.187 0.000 1.347 176 I CB -0.653 37.364 38.000 0.030 0.000 1.044 176 I HN 0.209 nan 8.210 nan 0.000 0.408 177 H N -1.288 117.892 119.070 0.184 0.000 2.357 177 H HA -0.194 4.362 4.556 -0.001 0.000 0.301 177 H C 2.170 177.538 175.328 0.067 0.000 1.082 177 H CA 1.823 57.962 56.048 0.153 0.000 1.342 177 H CB -0.783 29.115 29.762 0.227 0.000 1.389 177 H HN 0.462 nan 8.280 nan 0.000 0.511 178 H N 0.418 119.571 119.070 0.139 0.000 2.290 178 H HA -0.130 4.426 4.556 -0.001 0.000 0.298 178 H C 2.180 177.414 175.328 -0.157 0.000 1.087 178 H CA 2.093 58.112 56.048 -0.048 0.000 1.291 178 H CB -0.107 29.547 29.762 -0.180 0.000 1.369 178 H HN 0.411 nan 8.280 nan 0.000 0.492 179 H N -0.523 118.373 119.070 -0.290 0.000 2.395 179 H HA -0.041 4.515 4.556 -0.001 0.000 0.299 179 H C 2.019 177.262 175.328 -0.141 0.000 1.070 179 H CA 1.354 57.246 56.048 -0.260 0.000 1.356 179 H CB 0.147 29.737 29.762 -0.287 0.000 1.401 179 H HN 0.331 nan 8.280 nan 0.000 0.524 180 K N 0.220 120.661 120.400 0.070 0.000 2.418 180 K HA -0.018 4.302 4.320 -0.001 0.000 0.195 180 K C 1.053 177.673 176.600 0.032 0.000 1.035 180 K CA 0.870 57.207 56.287 0.083 0.000 1.003 180 K CB 0.557 33.148 32.500 0.152 0.000 0.793 180 K HN 0.072 nan 8.250 nan 0.000 0.494 181 T N -1.396 113.138 114.554 -0.033 0.000 3.358 181 T HA 0.200 4.550 4.350 -0.001 0.000 0.263 181 T C 1.547 176.144 174.700 -0.172 0.000 0.998 181 T CA 0.254 62.308 62.100 -0.077 0.000 1.130 181 T CB -0.054 68.795 68.868 -0.033 0.000 1.165 181 T HN 0.143 nan 8.240 nan 0.000 0.426 182 A N 1.755 124.416 122.820 -0.264 0.000 1.933 182 A HA 0.272 4.591 4.320 -0.001 0.000 0.218 182 A C 2.507 179.872 177.584 -0.365 0.000 1.175 182 A CA 1.974 53.807 52.037 -0.340 0.000 0.628 182 A CB -1.085 17.647 19.000 -0.447 0.000 0.814 182 A HN 0.511 nan 8.150 nan 0.000 0.444 183 A N -0.536 121.999 122.820 -0.474 0.000 1.908 183 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 183 A C 2.097 179.597 177.584 -0.141 0.000 1.181 183 A CA 1.894 53.753 52.037 -0.297 0.000 0.627 183 A CB -0.558 18.288 19.000 -0.257 0.000 0.818 183 A HN 0.659 nan 8.150 nan 0.000 0.445 184 L N -0.506 120.643 121.223 -0.124 0.000 2.240 184 L HA 0.071 4.411 4.340 -0.001 0.000 0.211 184 L C 2.127 178.938 176.870 -0.099 0.000 1.106 184 L CA 1.225 56.013 54.840 -0.087 0.000 0.793 184 L CB -0.443 41.573 42.059 -0.071 0.000 0.927 184 L HN 0.398 nan 8.230 nan 0.000 0.446 185 L N -1.167 119.983 121.223 -0.120 0.000 2.109 185 L HA -0.172 4.168 4.340 -0.001 0.000 0.207 185 L C 2.543 179.383 176.870 -0.049 0.000 1.086 185 L CA 1.273 56.055 54.840 -0.096 0.000 0.760 185 L CB -0.583 41.407 42.059 -0.114 0.000 0.910 185 L HN 0.404 nan 8.230 nan 0.000 0.437 186 Q N 0.436 120.202 119.800 -0.055 0.000 2.084 186 Q HA -0.173 4.167 4.340 -0.001 0.000 0.202 186 Q C 2.165 178.160 176.000 -0.009 0.000 0.978 186 Q CA 1.805 57.600 55.803 -0.014 0.000 0.844 186 Q CB -0.216 28.516 28.738 -0.010 0.000 0.898 186 Q HN 0.511 nan 8.270 nan 0.000 0.426 187 G N -0.264 108.520 108.800 -0.026 0.000 2.422 187 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.218 187 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.218 187 G C 1.472 176.357 174.900 -0.025 0.000 1.146 187 G CA 0.932 46.021 45.100 -0.019 0.000 0.769 187 G HN 0.349 nan 8.290 nan 0.000 0.547 188 S N 0.181 115.860 115.700 -0.035 0.000 2.355 188 S HA -0.147 4.323 4.470 -0.001 0.000 0.222 188 S C 2.693 177.283 174.600 -0.017 0.000 1.031 188 S CA 1.604 59.782 58.200 -0.036 0.000 0.993 188 S CB -0.440 62.732 63.200 -0.047 0.000 0.859 188 S HN 0.504 nan 8.310 nan 0.000 0.453 189 V N -0.260 119.655 119.914 0.003 0.000 2.427 189 V HA -0.002 4.118 4.120 -0.001 0.000 0.248 189 V C 1.962 178.057 176.094 0.001 0.000 1.051 189 V CA 1.267 63.572 62.300 0.009 0.000 1.048 189 V CB -0.992 30.862 31.823 0.051 0.000 0.666 189 V HN 0.336 nan 8.190 nan 0.000 0.456 190 V N 0.193 120.112 119.914 0.008 0.000 2.871 190 V HA -0.007 4.112 4.120 -0.001 0.000 0.256 190 V C 2.392 178.488 176.094 0.004 0.000 1.082 190 V CA 1.533 63.840 62.300 0.012 0.000 1.105 190 V CB -0.204 31.632 31.823 0.021 0.000 0.713 190 V HN 0.483 nan 8.190 nan 0.000 0.473 191 L N -0.183 121.035 121.223 -0.008 0.000 2.095 191 L HA 0.063 4.402 4.340 -0.001 0.000 0.204 191 L C 2.647 179.508 176.870 -0.015 0.000 1.080 191 L CA 1.557 56.389 54.840 -0.015 0.000 0.759 191 L CB -1.182 40.857 42.059 -0.033 0.000 0.914 191 L HN 0.425 nan 8.230 nan 0.000 0.439 192 G N 0.095 108.884 108.800 -0.018 0.000 2.433 192 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.216 192 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.216 192 G C 1.801 176.696 174.900 -0.009 0.000 1.186 192 G CA 0.901 45.991 45.100 -0.017 0.000 0.779 192 G HN 0.429 nan 8.290 nan 0.000 0.543 193 A N 0.600 123.415 122.820 -0.009 0.000 1.917 193 A HA -0.043 4.276 4.320 -0.001 0.000 0.219 193 A C 2.426 180.024 177.584 0.022 0.000 1.182 193 A CA 1.591 53.633 52.037 0.007 0.000 0.633 193 A CB -0.378 18.628 19.000 0.009 0.000 0.819 193 A HN 0.414 nan 8.150 nan 0.000 0.448 194 I N -0.828 119.752 120.570 0.016 0.000 2.406 194 I HA -0.142 4.027 4.170 -0.001 0.000 0.249 194 I C 2.098 178.222 176.117 0.012 0.000 1.122 194 I CA 0.683 61.994 61.300 0.018 0.000 1.431 194 I CB -0.178 37.831 38.000 0.016 0.000 1.087 194 I HN 0.253 nan 8.210 nan 0.000 0.424 195 L N 0.337 121.562 121.223 0.003 0.000 2.291 195 L HA -0.047 4.293 4.340 -0.001 0.000 0.214 195 L C 2.343 179.216 176.870 0.005 0.000 1.120 195 L CA 1.007 55.846 54.840 -0.002 0.000 0.799 195 L CB -0.659 41.392 42.059 -0.013 0.000 0.925 195 L HN 0.288 nan 8.230 nan 0.000 0.446 196 G N -1.295 107.512 108.800 0.012 0.000 2.813 196 G HA2 0.225 4.184 3.960 -0.001 0.000 0.209 196 G HA3 0.225 4.184 3.960 -0.001 0.000 0.209 196 G C 1.236 176.154 174.900 0.031 0.000 1.150 196 G CA 0.518 45.630 45.100 0.021 0.000 0.785 196 G HN 0.476 nan 8.290 nan 0.000 0.535 197 G N -1.149 107.669 108.800 0.029 0.000 2.157 197 G HA2 0.005 3.965 3.960 -0.001 0.000 0.239 197 G HA3 0.005 3.965 3.960 -0.001 0.000 0.239 197 G C 0.784 175.710 174.900 0.043 0.000 0.982 197 G CA 0.184 45.303 45.100 0.032 0.000 0.650 197 G HN 1.047 nan 8.290 nan 0.000 0.527 198 G N -0.132 108.702 108.800 0.055 0.000 2.614 198 G HA2 0.455 4.415 3.960 -0.001 0.000 0.239 198 G HA3 0.455 4.415 3.960 -0.001 0.000 0.239 198 G C 0.325 175.258 174.900 0.055 0.000 1.240 198 G CA 0.243 45.388 45.100 0.075 0.000 0.842 198 G HN 0.528 nan 8.290 nan 0.000 0.584 199 K N -0.287 120.144 120.400 0.051 0.000 2.107 199 K HA 0.179 4.498 4.320 -0.001 0.000 0.251 199 K C 1.191 177.812 176.600 0.036 0.000 1.012 199 K CA -0.392 55.912 56.287 0.029 0.000 0.920 199 K CB 1.194 33.696 32.500 0.004 0.000 1.033 199 K HN 0.521 nan 8.250 nan 0.000 0.478 200 E N 1.689 121.904 120.200 0.024 0.000 2.085 200 E HA -0.268 4.082 4.350 -0.001 0.000 0.194 200 E C 1.647 178.266 176.600 0.033 0.000 0.994 200 E CA 1.635 58.051 56.400 0.027 0.000 0.801 200 E CB 0.015 29.725 29.700 0.018 0.000 0.743 200 E HN 0.620 nan 8.360 nan 0.000 0.453 201 E N 0.575 120.785 120.200 0.017 0.000 2.160 201 E HA -0.252 4.098 4.350 -0.001 0.000 0.195 201 E C 1.579 178.206 176.600 0.045 0.000 0.991 201 E CA 1.430 57.838 56.400 0.013 0.000 0.810 201 E CB -0.057 29.628 29.700 -0.026 0.000 0.742 201 E HN 0.487 nan 8.360 nan 0.000 0.466 202 E N -0.091 120.151 120.200 0.070 0.000 2.112 202 E HA -0.068 4.282 4.350 -0.001 0.000 0.190 202 E C 2.268 179.002 176.600 0.222 0.000 0.979 202 E CA 0.878 57.403 56.400 0.209 0.000 0.814 202 E CB 0.239 30.081 29.700 0.237 0.000 0.762 202 E HN 0.101 nan 8.360 nan 0.000 0.460 203 V N 1.520 121.509 119.914 0.125 0.000 2.358 203 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 203 V C 2.337 178.484 176.094 0.088 0.000 1.047 203 V CA 1.863 64.218 62.300 0.090 0.000 1.035 203 V CB -0.652 31.207 31.823 0.060 0.000 0.658 203 V HN 0.301 nan 8.190 nan 0.000 0.452 204 A N -0.323 122.546 122.820 0.082 0.000 1.933 204 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 204 A C 2.289 179.931 177.584 0.098 0.000 1.175 204 A CA 1.970 54.051 52.037 0.074 0.000 0.628 204 A CB -0.426 18.606 19.000 0.054 0.000 0.814 204 A HN 0.523 nan 8.150 nan 0.000 0.444 205 K N -0.426 120.055 120.400 0.134 0.000 2.097 205 K HA 0.008 4.328 4.320 -0.001 0.000 0.206 205 K C 1.775 178.476 176.600 0.168 0.000 1.049 205 K CA 1.236 57.625 56.287 0.170 0.000 0.933 205 K CB -0.306 32.353 32.500 0.265 0.000 0.717 205 K HN 0.468 nan 8.250 nan 0.000 0.442 206 L N 0.205 121.510 121.223 0.136 0.000 2.141 206 L HA -0.135 4.205 4.340 -0.001 0.000 0.209 206 L C 2.592 179.553 176.870 0.152 0.000 1.094 206 L CA 0.956 55.852 54.840 0.093 0.000 0.763 206 L CB -0.271 41.788 42.059 0.001 0.000 0.908 206 L HN 0.175 nan 8.230 nan 0.000 0.437 207 R N 0.323 120.888 120.500 0.110 0.000 2.096 207 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 207 R C 2.305 178.658 176.300 0.088 0.000 1.127 207 R CA 1.311 57.463 56.100 0.087 0.000 0.968 207 R CB 0.054 30.392 30.300 0.064 0.000 0.861 207 R HN 0.266 nan 8.270 nan 0.000 0.440 208 K N -0.554 119.906 120.400 0.099 0.000 2.097 208 K HA -0.156 4.163 4.320 -0.001 0.000 0.205 208 K C 1.878 178.523 176.600 0.075 0.000 1.050 208 K CA 1.284 57.617 56.287 0.077 0.000 0.938 208 K CB -0.209 32.340 32.500 0.081 0.000 0.718 208 K HN 0.110 nan 8.250 nan 0.000 0.442 209 F N 1.709 121.653 119.950 -0.010 0.000 2.069 209 F HA -0.244 4.283 4.527 -0.001 0.000 0.298 209 F C 2.147 177.925 175.800 -0.037 0.000 1.113 209 F CA 1.652 59.633 58.000 -0.032 0.000 1.214 209 F CB -0.450 38.521 39.000 -0.049 0.000 0.978 209 F HN -0.030 nan 8.300 nan 0.000 0.474 210 A N 0.658 123.487 122.820 0.015 0.000 1.883 210 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 210 A C 2.027 179.527 177.584 -0.141 0.000 1.186 210 A CA 2.018 54.007 52.037 -0.081 0.000 0.624 210 A CB -1.054 17.974 19.000 0.047 0.000 0.822 210 A HN 0.549 nan 8.150 nan 0.000 0.444 211 N N -0.261 118.405 118.700 -0.057 0.000 2.166 211 N HA -0.129 4.611 4.740 -0.001 0.000 0.186 211 N C 1.662 177.125 175.510 -0.078 0.000 1.019 211 N CA 1.520 54.565 53.050 -0.009 0.000 0.856 211 N CB -0.921 37.611 38.487 0.075 0.000 0.993 211 N HN 0.536 nan 8.380 nan 0.000 0.426 212 C N 1.024 120.230 119.300 -0.157 0.000 2.453 212 C HA 0.021 4.481 4.460 -0.001 0.000 0.277 212 C C 2.641 177.456 174.990 -0.292 0.000 1.262 212 C CA 0.149 59.036 59.018 -0.218 0.000 1.718 212 C CB -1.009 26.594 27.740 -0.228 0.000 2.031 212 C HN 0.547 nan 8.230 nan 0.000 0.480 213 I N -0.281 120.048 120.570 -0.402 0.000 2.761 213 I HA 0.141 4.311 4.170 -0.001 0.000 0.261 213 I C 2.237 178.251 176.117 -0.172 0.000 1.198 213 I CA 1.688 62.778 61.300 -0.349 0.000 1.482 213 I CB -0.938 36.764 38.000 -0.496 0.000 1.100 213 I HN 0.215 nan 8.210 nan 0.000 0.445 214 G N 1.792 110.498 108.800 -0.155 0.000 2.394 214 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.215 214 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.215 214 G C 1.515 176.402 174.900 -0.021 0.000 1.165 214 G CA 0.670 45.719 45.100 -0.085 0.000 0.784 214 G HN 0.323 nan 8.290 nan 0.000 0.535 215 L N 0.300 121.492 121.223 -0.052 0.000 2.027 215 L HA 0.130 4.469 4.340 -0.001 0.000 0.206 215 L C 2.581 179.361 176.870 -0.150 0.000 1.074 215 L CA 1.336 56.156 54.840 -0.035 0.000 0.745 215 L CB -0.828 41.201 42.059 -0.051 0.000 0.898 215 L HN 0.188 nan 8.230 nan 0.000 0.433 216 L N -1.024 120.056 121.223 -0.240 0.000 2.064 216 L HA -0.308 4.031 4.340 -0.001 0.000 0.216 216 L C 2.361 179.100 176.870 -0.218 0.000 1.077 216 L CA 2.075 56.736 54.840 -0.298 0.000 0.766 216 L CB -0.978 40.909 42.059 -0.287 0.000 0.890 216 L HN 0.351 nan 8.230 nan 0.000 0.435 217 F N -0.332 119.494 119.950 -0.207 0.000 2.095 217 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 217 F C 2.461 178.175 175.800 -0.143 0.000 1.104 217 F CA 1.837 59.745 58.000 -0.154 0.000 1.232 217 F CB -0.210 38.719 39.000 -0.119 0.000 0.987 217 F HN 0.204 nan 8.300 nan 0.000 0.475 218 Q N -0.181 119.593 119.800 -0.044 0.000 2.224 218 Q HA -0.085 4.254 4.340 -0.001 0.000 0.203 218 Q C 2.470 178.439 176.000 -0.051 0.000 0.970 218 Q CA 1.390 57.111 55.803 -0.137 0.000 0.865 218 Q CB -0.704 27.814 28.738 -0.366 0.000 0.922 218 Q HN 0.395 nan 8.270 nan 0.000 0.445 219 V N -0.100 119.723 119.914 -0.151 0.000 2.488 219 V HA -0.126 3.994 4.120 -0.001 0.000 0.246 219 V C 2.379 178.385 176.094 -0.147 0.000 1.046 219 V CA 0.923 63.099 62.300 -0.208 0.000 1.053 219 V CB -0.416 31.110 31.823 -0.496 0.000 0.679 219 V HN 0.052 nan 8.190 nan 0.000 0.458 220 V N 0.234 119.994 119.914 -0.257 0.000 2.427 220 V HA -0.217 3.902 4.120 -0.001 0.000 0.248 220 V C 2.231 178.175 176.094 -0.250 0.000 1.051 220 V CA 2.046 64.184 62.300 -0.269 0.000 1.048 220 V CB -0.606 31.001 31.823 -0.360 0.000 0.666 220 V HN 0.510 nan 8.190 nan 0.000 0.456 221 D N -0.028 120.180 120.400 -0.321 0.000 2.178 221 D HA -0.138 4.501 4.640 -0.001 0.000 0.201 221 D C 1.833 178.083 176.300 -0.084 0.000 0.980 221 D CA 1.070 54.926 54.000 -0.239 0.000 0.842 221 D CB -0.187 40.454 40.800 -0.265 0.000 0.948 221 D HN 0.409 nan 8.370 nan 0.000 0.472 222 D N -0.478 119.914 120.400 -0.013 0.000 2.149 222 D HA -0.011 4.629 4.640 -0.001 0.000 0.201 222 D C 2.144 178.470 176.300 0.043 0.000 0.972 222 D CA 0.312 54.354 54.000 0.070 0.000 0.835 222 D CB -0.052 40.876 40.800 0.214 0.000 0.966 222 D HN 0.249 nan 8.370 nan 0.000 0.476 223 I N 0.293 120.868 120.570 0.010 0.000 2.179 223 I HA -0.219 3.951 4.170 -0.001 0.000 0.242 223 I C 2.161 178.268 176.117 -0.018 0.000 1.088 223 I CA 0.767 62.065 61.300 -0.003 0.000 1.357 223 I CB -0.114 37.865 38.000 -0.035 0.000 1.051 223 I HN -0.009 nan 8.210 nan 0.000 0.409 224 L N 0.071 121.267 121.223 -0.045 0.000 2.141 224 L HA -0.200 4.139 4.340 -0.001 0.000 0.209 224 L C 2.058 178.917 176.870 -0.018 0.000 1.094 224 L CA 0.996 55.811 54.840 -0.041 0.000 0.763 224 L CB -0.710 41.309 42.059 -0.067 0.000 0.908 224 L HN 0.233 nan 8.230 nan 0.000 0.437 225 D N -0.139 120.255 120.400 -0.010 0.000 2.149 225 D HA -0.149 4.491 4.640 -0.001 0.000 0.198 225 D C 2.245 178.552 176.300 0.011 0.000 0.990 225 D CA 1.126 55.130 54.000 0.006 0.000 0.839 225 D CB -0.047 40.763 40.800 0.017 0.000 0.948 225 D HN 0.111 nan 8.370 nan 0.000 0.460 226 V N 0.312 120.234 119.914 0.014 0.000 2.951 226 V HA -0.058 4.061 4.120 -0.001 0.000 0.255 226 V C 1.713 177.813 176.094 0.011 0.000 1.088 226 V CA 1.681 63.991 62.300 0.016 0.000 1.109 226 V CB -0.119 31.718 31.823 0.024 0.000 0.724 226 V HN 0.315 nan 8.190 nan 0.000 0.471 227 T N -1.469 113.088 114.554 0.005 0.000 3.293 227 T HA 0.264 4.613 4.350 -0.001 0.000 0.276 227 T C 0.373 175.073 174.700 0.000 0.000 1.003 227 T CA -0.644 61.457 62.100 0.002 0.000 0.916 227 T CB -0.213 68.654 68.868 -0.001 0.000 1.134 227 T HN 0.597 nan 8.240 nan 0.000 0.530 246 T N 1.220 115.768 114.554 -0.009 0.000 3.193 246 T HA 0.460 4.809 4.350 -0.001 0.000 0.332 246 T C -1.588 173.087 174.700 -0.042 0.000 1.208 246 T CA -0.715 61.365 62.100 -0.032 0.000 1.080 246 T CB 1.521 70.360 68.868 -0.049 0.000 1.180 246 T HN 0.720 nan 8.240 nan 0.000 0.469 247 T N 0.034 114.555 114.554 -0.056 0.000 2.841 247 T HA 0.545 4.894 4.350 -0.001 0.000 0.296 247 T C 0.373 175.011 174.700 -0.103 0.000 1.166 247 T CA -0.790 61.273 62.100 -0.062 0.000 1.007 247 T CB 0.953 69.838 68.868 0.028 0.000 1.253 247 T HN 0.348 nan 8.240 nan 0.000 0.511 248 Y N 0.697 121.063 120.300 0.110 0.000 2.165 248 Y HA 0.068 4.618 4.550 -0.001 0.000 0.286 248 Y C -0.780 175.152 175.900 0.054 0.000 1.155 248 Y CA 1.406 59.562 58.100 0.093 0.000 1.164 248 Y CB -2.061 36.480 38.460 0.135 0.000 0.978 248 Y HN 0.522 nan 8.280 nan 0.000 0.513 249 P HA -0.158 nan 4.420 nan 0.000 0.217 249 P C 1.095 178.433 177.300 0.063 0.000 1.150 249 P CA 1.923 65.086 63.100 0.105 0.000 0.832 249 P CB 0.004 31.754 31.700 0.083 0.000 0.787 250 K N -1.091 119.335 120.400 0.043 0.000 2.365 250 K HA 0.035 4.355 4.320 -0.001 0.000 0.199 250 K C 1.727 178.334 176.600 0.012 0.000 1.045 250 K CA 0.797 57.096 56.287 0.019 0.000 0.962 250 K CB -0.245 32.258 32.500 0.005 0.000 0.759 250 K HN 0.214 nan 8.250 nan 0.000 0.469 251 L N -0.230 121.003 121.223 0.018 0.000 2.388 251 L HA 0.127 4.466 4.340 -0.001 0.000 0.209 251 L C 1.840 178.724 176.870 0.023 0.000 1.061 251 L CA 0.475 55.321 54.840 0.010 0.000 0.834 251 L CB 0.263 42.319 42.059 -0.007 0.000 1.029 251 L HN 0.122 nan 8.230 nan 0.000 0.473 252 I N -4.323 116.276 120.570 0.049 0.000 4.442 252 I HA 0.575 4.744 4.170 -0.001 0.000 0.331 252 I C 0.548 176.688 176.117 0.039 0.000 1.364 252 I CA -0.190 61.131 61.300 0.035 0.000 1.207 252 I CB 0.836 38.851 38.000 0.026 0.000 1.298 252 I HN 0.059 nan 8.210 nan 0.000 0.463 253 G N 1.315 110.147 108.800 0.053 0.000 2.675 253 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.686 253 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.686 253 G C -0.021 174.913 174.900 0.056 0.000 1.215 253 G CA -0.409 44.718 45.100 0.045 0.000 0.777 253 G HN -0.049 nan 8.290 nan 0.000 0.638 254 V N 0.959 120.901 119.914 0.046 0.000 2.343 254 V HA -0.139 3.981 4.120 -0.001 0.000 0.247 254 V C 2.646 178.762 176.094 0.037 0.000 1.051 254 V CA 2.993 65.319 62.300 0.044 0.000 1.036 254 V CB -0.638 31.203 31.823 0.030 0.000 0.654 254 V HN 0.901 nan 8.190 nan 0.000 0.451 255 E N 0.057 120.274 120.200 0.030 0.000 2.033 255 E HA -0.313 4.037 4.350 -0.001 0.000 0.199 255 E C 2.270 178.888 176.600 0.031 0.000 1.011 255 E CA 1.814 58.229 56.400 0.024 0.000 0.815 255 E CB -0.032 29.679 29.700 0.019 0.000 0.755 255 E HN 0.374 nan 8.360 nan 0.000 0.451 256 K N 0.124 120.544 120.400 0.033 0.000 2.057 256 K HA -0.035 4.285 4.320 -0.001 0.000 0.207 256 K C 2.207 178.847 176.600 0.067 0.000 1.049 256 K CA 1.330 57.637 56.287 0.034 0.000 0.931 256 K CB -0.391 32.117 32.500 0.013 0.000 0.714 256 K HN -0.024 nan 8.250 nan 0.000 0.440 257 S N 0.675 116.424 115.700 0.081 0.000 2.370 257 S HA -0.159 4.311 4.470 -0.001 0.000 0.226 257 S C 1.751 176.395 174.600 0.072 0.000 1.033 257 S CA 1.443 59.709 58.200 0.111 0.000 1.011 257 S CB -0.168 63.102 63.200 0.118 0.000 0.852 257 S HN 0.280 nan 8.310 nan 0.000 0.457 258 K N 0.729 121.151 120.400 0.038 0.000 2.097 258 K HA -0.083 4.236 4.320 -0.001 0.000 0.205 258 K C 2.307 178.917 176.600 0.018 0.000 1.050 258 K CA 1.071 57.361 56.287 0.005 0.000 0.938 258 K CB -0.095 32.409 32.500 0.006 0.000 0.718 258 K HN 0.430 nan 8.250 nan 0.000 0.442 259 E N 0.314 120.544 120.200 0.050 0.000 2.051 259 E HA -0.215 4.134 4.350 -0.001 0.000 0.192 259 E C 1.802 178.463 176.600 0.100 0.000 0.991 259 E CA 1.032 57.467 56.400 0.058 0.000 0.799 259 E CB -0.111 29.623 29.700 0.057 0.000 0.748 259 E HN 0.192 nan 8.360 nan 0.000 0.449 260 F N 1.173 121.080 119.950 -0.073 0.000 2.202 260 F HA -0.111 4.416 4.527 -0.001 0.000 0.301 260 F C 1.945 177.664 175.800 -0.135 0.000 1.082 260 F CA 1.367 59.307 58.000 -0.101 0.000 1.313 260 F CB -0.666 38.258 39.000 -0.127 0.000 1.024 260 F HN 0.103 nan 8.300 nan 0.000 0.495 261 A N -0.014 122.722 122.820 -0.142 0.000 1.873 261 A HA -0.160 4.159 4.320 -0.001 0.000 0.215 261 A C 2.046 179.479 177.584 -0.252 0.000 1.186 261 A CA 1.814 53.671 52.037 -0.300 0.000 0.616 261 A CB -0.952 17.903 19.000 -0.242 0.000 0.823 261 A HN 0.387 nan 8.150 nan 0.000 0.442 262 D N -0.500 119.814 120.400 -0.143 0.000 2.144 262 D HA -0.115 4.525 4.640 -0.001 0.000 0.199 262 D C 2.154 178.399 176.300 -0.092 0.000 0.984 262 D CA 0.950 54.888 54.000 -0.104 0.000 0.834 262 D CB -0.346 40.434 40.800 -0.032 0.000 0.955 262 D HN 0.387 nan 8.370 nan 0.000 0.465 263 R N 0.124 120.583 120.500 -0.068 0.000 2.075 263 R HA -0.003 4.336 4.340 -0.001 0.000 0.232 263 R C 2.568 178.798 176.300 -0.117 0.000 1.126 263 R CA 0.450 56.522 56.100 -0.046 0.000 0.963 263 R CB -0.358 29.965 30.300 0.037 0.000 0.858 263 R HN 0.223 nan 8.270 nan 0.000 0.435 264 L N 0.720 121.795 121.223 -0.246 0.000 2.046 264 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 264 L C 2.221 178.951 176.870 -0.234 0.000 1.077 264 L CA 1.215 55.871 54.840 -0.307 0.000 0.747 264 L CB -0.445 41.305 42.059 -0.515 0.000 0.896 264 L HN 0.204 nan 8.230 nan 0.000 0.432 265 N N 0.355 118.919 118.700 -0.226 0.000 2.188 265 N HA -0.210 4.529 4.740 -0.001 0.000 0.184 265 N C 1.946 177.393 175.510 -0.106 0.000 1.018 265 N CA 1.173 54.107 53.050 -0.192 0.000 0.858 265 N CB -0.033 38.318 38.487 -0.227 0.000 0.989 265 N HN 0.165 nan 8.380 nan 0.000 0.426 266 R N 0.169 120.621 120.500 -0.079 0.000 2.075 266 R HA -0.078 4.262 4.340 -0.001 0.000 0.232 266 R C 1.778 178.065 176.300 -0.022 0.000 1.126 266 R CA 1.401 57.479 56.100 -0.036 0.000 0.963 266 R CB -0.246 30.039 30.300 -0.024 0.000 0.858 266 R HN 0.109 nan 8.270 nan 0.000 0.435 267 E N 0.397 120.576 120.200 -0.035 0.000 2.106 267 E HA -0.079 4.270 4.350 -0.001 0.000 0.192 267 E C 1.714 178.321 176.600 0.012 0.000 0.984 267 E CA 1.462 57.855 56.400 -0.012 0.000 0.806 267 E CB -0.122 29.564 29.700 -0.022 0.000 0.750 267 E HN 0.477 nan 8.360 nan 0.000 0.458 268 A N 0.415 123.218 122.820 -0.027 0.000 1.858 268 A HA -0.264 4.056 4.320 -0.001 0.000 0.216 268 A C 2.115 179.831 177.584 0.220 0.000 1.190 268 A CA 1.851 53.903 52.037 0.023 0.000 0.617 268 A CB -0.626 18.234 19.000 -0.233 0.000 0.827 268 A HN 0.330 nan 8.150 nan 0.000 0.443 269 Q N -0.707 119.166 119.800 0.121 0.000 2.224 269 Q HA -0.145 4.195 4.340 -0.001 0.000 0.203 269 Q C 1.809 177.843 176.000 0.057 0.000 0.970 269 Q CA 1.249 57.116 55.803 0.106 0.000 0.865 269 Q CB -0.130 28.635 28.738 0.044 0.000 0.922 269 Q HN 0.752 nan 8.270 nan 0.000 0.445 270 E N 0.275 120.502 120.200 0.044 0.000 2.268 270 E HA -0.170 4.180 4.350 -0.001 0.000 0.195 270 E C 1.891 178.515 176.600 0.040 0.000 0.995 270 E CA 0.528 56.939 56.400 0.017 0.000 0.836 270 E CB 0.187 29.897 29.700 0.017 0.000 0.763 270 E HN 0.305 nan 8.360 nan 0.000 0.491 271 Q N -0.155 119.706 119.800 0.101 0.000 2.230 271 Q HA -0.057 4.283 4.340 -0.001 0.000 0.202 271 Q C 1.882 177.998 176.000 0.193 0.000 0.963 271 Q CA 0.827 56.721 55.803 0.151 0.000 0.866 271 Q CB 0.090 28.951 28.738 0.204 0.000 0.931 271 Q HN 0.382 nan 8.270 nan 0.000 0.452 272 L N -0.208 121.080 121.223 0.107 0.000 2.592 272 L HA 0.104 4.444 4.340 -0.001 0.000 0.227 272 L C 1.913 178.861 176.870 0.129 0.000 1.127 272 L CA -0.140 54.780 54.840 0.133 0.000 0.884 272 L CB -0.220 41.762 42.059 -0.128 0.000 1.065 272 L HN 0.082 nan 8.230 nan 0.000 0.457 273 L N -0.149 121.052 121.223 -0.038 0.000 2.042 273 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 273 L C 1.626 178.265 176.870 -0.384 0.000 1.076 273 L CA 1.186 55.873 54.840 -0.256 0.000 0.749 273 L CB -0.435 41.375 42.059 -0.416 0.000 0.893 273 L HN 0.485 nan 8.230 nan 0.000 0.432 274 H N -1.330 117.690 119.070 -0.083 0.000 2.640 274 H HA 0.259 4.815 4.556 -0.001 0.000 0.312 274 H C -0.568 174.494 175.328 -0.443 0.000 1.110 274 H CA -0.101 55.804 56.048 -0.239 0.000 1.098 274 H CB -0.341 29.255 29.762 -0.278 0.000 1.485 274 H HN 0.085 nan 8.280 nan 0.000 0.526 275 F N -0.090 119.764 119.950 -0.160 0.000 2.575 275 F HA 0.243 4.769 4.527 -0.001 0.000 0.330 275 F C 0.988 176.623 175.800 -0.276 0.000 1.056 275 F CA -1.096 56.764 58.000 -0.235 0.000 0.964 275 F CB 1.027 39.930 39.000 -0.161 0.000 1.258 275 F HN 0.133 nan 8.300 nan 0.000 0.484 276 H N 2.131 121.260 119.070 0.100 0.000 3.046 276 H HA 0.047 4.602 4.556 -0.001 0.000 0.303 276 H C -1.748 173.417 175.328 -0.273 0.000 1.002 276 H CA -1.090 54.903 56.048 -0.093 0.000 1.460 276 H CB 0.506 30.293 29.762 0.041 0.000 1.493 276 H HN 0.255 nan 8.280 nan 0.000 0.559 277 P HA -0.240 nan 4.420 nan 0.000 0.218 277 P C 1.356 178.479 177.300 -0.295 0.000 1.154 277 P CA 1.621 64.510 63.100 -0.353 0.000 0.872 277 P CB 0.147 31.635 31.700 -0.353 0.000 0.790 278 H N -0.873 118.232 119.070 0.059 0.000 2.353 278 H HA 0.007 4.563 4.556 -0.001 0.000 0.300 278 H C 1.981 177.315 175.328 0.011 0.000 1.090 278 H CA 1.217 57.284 56.048 0.032 0.000 1.327 278 H CB -0.793 28.992 29.762 0.039 0.000 1.383 278 H HN 0.217 nan 8.280 nan 0.000 0.508 279 R N 0.579 121.137 120.500 0.097 0.000 2.119 279 R HA 0.136 4.476 4.340 -0.001 0.000 0.222 279 R C 2.523 178.781 176.300 -0.069 0.000 1.088 279 R CA 0.772 56.898 56.100 0.044 0.000 0.984 279 R CB -0.017 30.343 30.300 0.099 0.000 0.884 279 R HN 0.259 nan 8.270 nan 0.000 0.447 280 A N 1.355 124.116 122.820 -0.097 0.000 2.014 280 A HA 0.030 4.350 4.320 -0.001 0.000 0.218 280 A C 2.340 179.821 177.584 -0.172 0.000 1.163 280 A CA 1.183 53.112 52.037 -0.179 0.000 0.652 280 A CB -0.379 18.537 19.000 -0.141 0.000 0.808 280 A HN 0.334 nan 8.150 nan 0.000 0.449 281 A N 0.887 123.630 122.820 -0.128 0.000 1.927 281 A HA -0.132 4.188 4.320 -0.001 0.000 0.220 281 A C 0.253 177.736 177.584 -0.168 0.000 1.185 281 A CA 2.108 54.068 52.037 -0.128 0.000 0.639 281 A CB -1.738 17.210 19.000 -0.087 0.000 0.820 281 A HN 0.475 nan 8.150 nan 0.000 0.451 282 P HA -0.119 nan 4.420 nan 0.000 0.216 282 P C 1.445 178.681 177.300 -0.107 0.000 1.153 282 P CA 0.867 63.798 63.100 -0.282 0.000 0.848 282 P CB -0.141 31.158 31.700 -0.668 0.000 0.787 283 L N -1.615 119.523 121.223 -0.141 0.000 2.056 283 L HA -0.119 4.221 4.340 -0.001 0.000 0.207 283 L C 2.433 179.282 176.870 -0.035 0.000 1.078 283 L CA 1.181 55.948 54.840 -0.121 0.000 0.749 283 L CB -0.739 41.044 42.059 -0.461 0.000 0.901 283 L HN -0.097 nan 8.230 nan 0.000 0.433 284 I N -0.001 120.506 120.570 -0.106 0.000 2.226 284 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 284 I C 2.754 178.809 176.117 -0.104 0.000 1.100 284 I CA 1.226 62.496 61.300 -0.050 0.000 1.374 284 I CB -0.315 37.637 38.000 -0.080 0.000 1.057 284 I HN 0.181 nan 8.210 nan 0.000 0.413 285 A N 0.277 122.963 122.820 -0.223 0.000 1.933 285 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 285 A C 2.224 179.385 177.584 -0.705 0.000 1.175 285 A CA 1.609 53.364 52.037 -0.470 0.000 0.628 285 A CB -0.780 17.859 19.000 -0.602 0.000 0.814 285 A HN 0.412 nan 8.150 nan 0.000 0.444 286 L N -0.503 120.419 121.223 -0.501 0.000 2.141 286 L HA 0.034 4.374 4.340 -0.001 0.000 0.209 286 L C 2.561 179.423 176.870 -0.015 0.000 1.094 286 L CA 1.980 56.699 54.840 -0.201 0.000 0.763 286 L CB -0.700 41.445 42.059 0.143 0.000 0.908 286 L HN 0.317 nan 8.230 nan 0.000 0.437 287 A N -0.296 122.524 122.820 0.001 0.000 1.873 287 A HA -0.182 4.137 4.320 -0.001 0.000 0.215 287 A C 2.094 179.604 177.584 -0.122 0.000 1.186 287 A CA 1.705 53.709 52.037 -0.054 0.000 0.616 287 A CB -0.755 18.244 19.000 -0.003 0.000 0.823 287 A HN 0.579 nan 8.150 nan 0.000 0.442 288 N N -1.359 117.288 118.700 -0.088 0.000 2.166 288 N HA -0.178 4.561 4.740 -0.001 0.000 0.186 288 N C 1.604 177.072 175.510 -0.071 0.000 1.019 288 N CA 1.696 54.719 53.050 -0.045 0.000 0.856 288 N CB -0.617 37.945 38.487 0.126 0.000 0.993 288 N HN 0.670 nan 8.380 nan 0.000 0.426 289 Y N 1.900 122.125 120.300 -0.125 0.000 2.097 289 Y HA -0.119 4.430 4.550 -0.000 0.000 0.282 289 Y C 2.303 178.181 175.900 -0.036 0.000 1.152 289 Y CA 1.521 59.594 58.100 -0.044 0.000 1.136 289 Y CB -0.417 38.007 38.460 -0.059 0.000 0.975 289 Y HN -0.050 nan 8.280 nan 0.000 0.498 290 I N 0.125 120.673 120.570 -0.037 0.000 2.264 290 I HA -0.354 3.816 4.170 -0.001 0.000 0.248 290 I C 2.600 178.526 176.117 -0.317 0.000 1.111 290 I CA 1.258 62.506 61.300 -0.087 0.000 1.382 290 I CB -0.755 37.271 38.000 0.043 0.000 1.060 290 I HN 0.369 nan 8.210 nan 0.000 0.418 291 A N -0.023 122.539 122.820 -0.431 0.000 1.968 291 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 291 A C 1.631 178.731 177.584 -0.806 0.000 1.169 291 A CA 1.282 52.917 52.037 -0.669 0.000 0.638 291 A CB -0.614 17.859 19.000 -0.879 0.000 0.812 291 A HN 0.541 nan 8.150 nan 0.000 0.446 292 Y N 0.155 120.313 120.300 -0.238 0.000 2.636 292 Y HA 0.245 4.795 4.550 -0.001 0.000 0.260 292 Y C 0.662 176.394 175.900 -0.281 0.000 1.177 292 Y CA -0.887 57.081 58.100 -0.219 0.000 1.209 292 Y CB 0.181 38.539 38.460 -0.170 0.000 1.166 292 Y HN 0.143 nan 8.280 nan 0.000 0.531 293 R N 0.837 121.149 120.500 -0.314 0.000 2.811 293 R HA -0.031 4.309 4.340 -0.001 0.000 0.265 293 R C -0.105 176.107 176.300 -0.148 0.000 1.026 293 R CA 0.360 56.267 56.100 -0.322 0.000 1.142 293 R CB 0.504 30.609 30.300 -0.325 0.000 1.027 293 R HN 0.267 nan 8.270 nan 0.000 0.465 294 D N -0.016 120.331 120.400 -0.089 0.000 2.398 294 D HA 0.051 4.691 4.640 -0.001 0.000 0.210 294 D C 0.062 176.344 176.300 -0.030 0.000 1.094 294 D CA 0.420 54.395 54.000 -0.041 0.000 0.839 294 D CB 0.273 41.066 40.800 -0.010 0.000 0.963 294 D HN 0.562 nan 8.370 nan 0.000 0.506 295 N N 0.000 118.679 118.700 -0.035 0.000 1.763 295 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 295 N CA 0.000 53.041 53.050 -0.014 0.000 0.885 295 N CB 0.000 38.499 38.487 0.020 0.000 1.341 295 N HN 0.000 nan 8.380 nan 0.000 0.667