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 2clm_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTLLNPYFGE FGGMYVPQIL MPALNQLEEA FVRAQKDPEF QAQFADLLKN DATA SEQUENCE YAGRPTALTK CQNITAGTRT TLYLKREDLL HGGAHKTNQV LGQALLAKRM DATA SEQUENCE GKSEIIAETG AGQHGVASAL ASALLGLKCR IYMGAKDVER QSPNVFRMRL DATA SEQUENCE MGAEVIPVHS GSATLKDACN EALRDWSGSY ETAHYMLGTA AGPHPYPTIV DATA SEQUENCE REFQRMIGEE TKAQILDKEG RLPDAVIACV GGGSNAIGMF ADFINDTSVG DATA SEQUENCE LIGVEPGGHG IETGEHGAPL KHGRVGIYFG MKAPMMQTAD GQIEESYSIS DATA SEQUENCE AGLDFPSVGP QHAYLNSIGR ADYVSITDDE ALEAFKTLCR HEGIIPALES DATA SEQUENCE SHALAHALKM MREQPEKEQL LVVNLSGRGD KDIFTVHDIL KAR 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.683 174.700 -0.028 0.000 1.109 2 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 2 T CB 0.000 68.851 68.868 -0.029 0.000 0.612 3 T N -0.558 113.978 114.554 -0.030 0.000 2.841 3 T HA 0.655 5.005 4.350 -0.000 0.000 0.296 3 T C 0.874 175.571 174.700 -0.005 0.000 1.166 3 T CA -1.132 60.965 62.100 -0.007 0.000 1.007 3 T CB 1.313 70.175 68.868 -0.011 0.000 1.253 3 T HN 0.586 nan 8.240 nan 0.000 0.511 4 L N -0.315 120.925 121.223 0.028 0.000 2.209 4 L HA 0.344 4.683 4.340 -0.000 0.000 0.207 4 L C 0.417 177.298 176.870 0.019 0.000 1.094 4 L CA 0.672 55.524 54.840 0.020 0.000 0.790 4 L CB -0.249 41.828 42.059 0.029 0.000 0.932 4 L HN 0.412 nan 8.230 nan 0.000 0.447 5 L N -0.997 120.257 121.223 0.053 0.000 2.319 5 L HA 0.343 4.683 4.340 -0.000 0.000 0.267 5 L C -0.143 176.619 176.870 -0.180 0.000 1.011 5 L CA -0.907 53.941 54.840 0.014 0.000 0.818 5 L CB 1.204 43.359 42.059 0.159 0.000 1.316 5 L HN -0.088 nan 8.230 nan 0.000 0.432 6 N N 1.753 120.314 118.700 -0.231 0.000 2.452 6 N HA 0.110 4.850 4.740 -0.000 0.000 0.266 6 N C -2.013 173.110 175.510 -0.644 0.000 1.175 6 N CA -1.294 51.549 53.050 -0.346 0.000 0.945 6 N CB 1.326 39.645 38.487 -0.280 0.000 1.063 6 N HN 0.284 nan 8.380 nan 0.000 0.472 7 P HA 0.075 nan 4.420 nan 0.000 0.241 7 P C -0.768 176.128 177.300 -0.674 0.000 1.191 7 P CA 0.807 63.346 63.100 -0.934 0.000 0.771 7 P CB 0.082 31.363 31.700 -0.699 0.000 0.929 8 Y N -1.413 118.600 120.300 -0.478 0.000 2.509 8 Y HA 0.513 5.063 4.550 -0.001 0.000 0.341 8 Y C -0.035 175.479 175.900 -0.642 0.000 1.038 8 Y CA -0.916 56.965 58.100 -0.365 0.000 1.089 8 Y CB 1.240 39.576 38.460 -0.207 0.000 1.241 8 Y HN -0.309 nan 8.280 nan 0.000 0.468 9 F N 1.855 121.839 119.950 0.056 0.000 2.443 9 F HA 0.524 5.051 4.527 -0.000 0.000 0.369 9 F C 0.782 176.431 175.800 -0.251 0.000 1.090 9 F CA -0.407 57.436 58.000 -0.262 0.000 1.129 9 F CB 0.898 39.885 39.000 -0.021 0.000 1.367 9 F HN 0.764 nan 8.300 nan 0.000 0.465 10 G N 2.718 111.321 108.800 -0.328 0.000 2.556 10 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.283 10 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.283 10 G C 1.154 176.037 174.900 -0.029 0.000 1.177 10 G CA 0.489 45.575 45.100 -0.022 0.000 0.978 10 G HN 0.655 nan 8.290 nan 0.000 0.554 11 E N 0.151 120.245 120.200 -0.177 0.000 2.442 11 E HA 0.265 4.615 4.350 -0.000 0.000 0.195 11 E C 0.365 176.868 176.600 -0.161 0.000 1.030 11 E CA 0.169 56.367 56.400 -0.337 0.000 0.869 11 E CB 0.032 29.403 29.700 -0.548 0.000 0.857 11 E HN 0.365 nan 8.360 nan 0.000 0.505 12 F N 1.146 121.323 119.950 0.378 0.000 2.385 12 F HA 0.567 5.094 4.527 -0.000 0.000 0.336 12 F C 1.314 177.346 175.800 0.387 0.000 1.100 12 F CA 0.456 58.683 58.000 0.380 0.000 1.116 12 F CB 1.641 40.823 39.000 0.303 0.000 1.166 12 F HN 0.157 nan 8.300 nan 0.000 0.511 13 G N 0.428 109.468 108.800 0.400 0.000 2.395 13 G HA2 0.452 4.411 3.960 -0.000 0.000 0.201 13 G HA3 0.452 4.411 3.960 -0.000 0.000 0.201 13 G C -0.121 174.618 174.900 -0.268 0.000 1.206 13 G CA -0.099 45.041 45.100 0.066 0.000 1.210 13 G HN 1.895 nan 8.290 nan 0.000 0.557 14 G N -1.345 106.928 108.800 -0.878 0.000 2.660 14 G HA2 0.342 4.302 3.960 -0.000 0.000 0.247 14 G HA3 0.342 4.302 3.960 -0.000 0.000 0.247 14 G C -0.124 174.606 174.900 -0.284 0.000 1.328 14 G CA 0.455 45.071 45.100 -0.807 0.000 0.884 14 G HN 1.619 nan 8.290 nan 0.000 0.531 15 M N 0.260 119.653 119.600 -0.345 0.000 2.693 15 M HA 0.321 4.801 4.480 -0.000 0.000 0.224 15 M C -1.082 175.073 176.300 -0.242 0.000 1.149 15 M CA -0.105 55.085 55.300 -0.182 0.000 0.622 15 M CB 1.228 33.749 32.600 -0.132 0.000 1.443 15 M HN 0.412 nan 8.290 nan 0.000 0.431 16 Y N 1.704 121.996 120.300 -0.014 0.000 2.667 16 Y HA 0.374 4.924 4.550 -0.000 0.000 0.340 16 Y C 0.416 176.312 175.900 -0.007 0.000 1.303 16 Y CA -0.688 57.417 58.100 0.008 0.000 1.769 16 Y CB -0.120 38.362 38.460 0.036 0.000 1.804 16 Y HN 0.321 nan 8.280 nan 0.000 0.451 17 V N -1.331 118.615 119.914 0.053 0.000 3.074 17 V HA 0.747 4.867 4.120 -0.000 0.000 0.314 17 V C -2.641 173.453 176.094 0.001 0.000 1.117 17 V CA -3.366 58.951 62.300 0.027 0.000 1.014 17 V CB 1.651 33.474 31.823 0.000 0.000 1.057 17 V HN 0.086 nan 8.190 nan 0.000 0.438 18 P HA 0.163 nan 4.420 nan 0.000 0.267 18 P C 0.453 177.716 177.300 -0.061 0.000 1.200 18 P CA 0.140 63.227 63.100 -0.021 0.000 0.772 18 P CB 0.565 32.252 31.700 -0.022 0.000 0.855 19 Q N 2.417 122.184 119.800 -0.054 0.000 2.173 19 Q HA -0.215 4.124 4.340 -0.000 0.000 0.208 19 Q C 1.599 177.529 176.000 -0.117 0.000 0.989 19 Q CA 1.619 57.377 55.803 -0.074 0.000 0.872 19 Q CB -0.939 27.768 28.738 -0.051 0.000 0.909 19 Q HN 0.478 nan 8.270 nan 0.000 0.420 20 I N -0.630 119.868 120.570 -0.120 0.000 2.335 20 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 20 I C 1.475 177.381 176.117 -0.353 0.000 1.129 20 I CA 1.371 62.566 61.300 -0.174 0.000 1.402 20 I CB -0.017 37.914 38.000 -0.116 0.000 1.069 20 I HN 0.296 nan 8.210 nan 0.000 0.424 21 L N -0.691 120.334 121.223 -0.331 0.000 2.558 21 L HA 0.010 4.350 4.340 -0.000 0.000 0.225 21 L C 2.133 178.753 176.870 -0.417 0.000 1.128 21 L CA -0.090 54.457 54.840 -0.488 0.000 0.868 21 L CB -0.290 41.580 42.059 -0.315 0.000 1.006 21 L HN 0.207 nan 8.230 nan 0.000 0.454 22 M N 0.019 119.455 119.600 -0.273 0.000 2.117 22 M HA -0.112 4.368 4.480 -0.000 0.000 0.262 22 M C -0.237 175.940 176.300 -0.206 0.000 1.065 22 M CA 1.915 57.100 55.300 -0.190 0.000 1.114 22 M CB -1.980 30.542 32.600 -0.130 0.000 1.361 22 M HN 0.025 nan 8.290 nan 0.000 0.408 23 P HA -0.062 nan 4.420 nan 0.000 0.217 23 P C 1.294 178.479 177.300 -0.192 0.000 1.150 23 P CA 1.800 64.789 63.100 -0.185 0.000 0.832 23 P CB -0.153 31.454 31.700 -0.155 0.000 0.787 24 A N -0.645 121.919 122.820 -0.426 0.000 1.898 24 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 24 A C 2.167 179.706 177.584 -0.075 0.000 1.181 24 A CA 1.350 53.177 52.037 -0.350 0.000 0.620 24 A CB -1.579 16.782 19.000 -1.065 0.000 0.819 24 A HN 0.107 nan 8.150 nan 0.000 0.442 25 L N -0.625 120.540 121.223 -0.096 0.000 2.056 25 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 25 L C 2.318 179.174 176.870 -0.024 0.000 1.078 25 L CA 1.663 56.516 54.840 0.021 0.000 0.749 25 L CB -0.740 41.325 42.059 0.010 0.000 0.901 25 L HN 0.495 nan 8.230 nan 0.000 0.433 26 N N -0.532 118.146 118.700 -0.037 0.000 2.120 26 N HA -0.255 4.484 4.740 -0.000 0.000 0.188 26 N C 1.892 177.399 175.510 -0.005 0.000 1.024 26 N CA 0.929 53.967 53.050 -0.021 0.000 0.852 26 N CB -0.057 38.414 38.487 -0.027 0.000 1.003 26 N HN 0.378 nan 8.380 nan 0.000 0.424 27 Q N 0.939 120.746 119.800 0.012 0.000 2.050 27 Q HA -0.173 4.166 4.340 -0.000 0.000 0.202 27 Q C 2.164 178.189 176.000 0.042 0.000 0.980 27 Q CA 1.132 56.959 55.803 0.040 0.000 0.840 27 Q CB -0.069 28.719 28.738 0.083 0.000 0.898 27 Q HN 0.293 nan 8.270 nan 0.000 0.424 28 L N 1.351 122.609 121.223 0.060 0.000 2.046 28 L HA -0.182 4.157 4.340 -0.000 0.000 0.208 28 L C 2.253 179.096 176.870 -0.045 0.000 1.077 28 L CA 2.294 57.148 54.840 0.023 0.000 0.747 28 L CB -0.679 41.398 42.059 0.030 0.000 0.896 28 L HN 0.374 nan 8.230 nan 0.000 0.432 29 E N -0.622 119.532 120.200 -0.077 0.000 2.051 29 E HA -0.308 4.041 4.350 -0.000 0.000 0.192 29 E C 2.122 178.738 176.600 0.026 0.000 0.991 29 E CA 1.516 57.880 56.400 -0.061 0.000 0.799 29 E CB -0.183 29.479 29.700 -0.064 0.000 0.748 29 E HN 0.702 nan 8.360 nan 0.000 0.449 30 E N -0.163 120.039 120.200 0.004 0.000 2.077 30 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 30 E C 1.936 178.517 176.600 -0.032 0.000 0.989 30 E CA 1.032 57.426 56.400 -0.009 0.000 0.800 30 E CB -0.148 29.546 29.700 -0.009 0.000 0.746 30 E HN 0.334 nan 8.360 nan 0.000 0.452 31 A N 0.566 123.373 122.820 -0.022 0.000 1.933 31 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 31 A C 1.976 179.498 177.584 -0.105 0.000 1.175 31 A CA 1.290 53.294 52.037 -0.056 0.000 0.628 31 A CB -0.829 18.153 19.000 -0.031 0.000 0.814 31 A HN 0.519 nan 8.150 nan 0.000 0.444 32 F N 0.803 120.630 119.950 -0.204 0.000 2.102 32 F HA -0.132 4.395 4.527 -0.001 0.000 0.298 32 F C 2.197 177.866 175.800 -0.220 0.000 1.105 32 F CA 1.898 59.747 58.000 -0.252 0.000 1.239 32 F CB -0.496 38.334 39.000 -0.283 0.000 0.991 32 F HN 0.016 nan 8.300 nan 0.000 0.474 33 V N 2.544 122.280 119.914 -0.296 0.000 2.332 33 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 33 V C 2.637 178.538 176.094 -0.322 0.000 1.055 33 V CA 2.443 64.536 62.300 -0.345 0.000 1.038 33 V CB -1.016 30.737 31.823 -0.116 0.000 0.651 33 V HN 0.463 nan 8.190 nan 0.000 0.450 34 R N 1.441 121.798 120.500 -0.239 0.000 2.075 34 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 34 R C 2.266 178.405 176.300 -0.270 0.000 1.126 34 R CA 1.623 57.605 56.100 -0.197 0.000 0.963 34 R CB -0.876 29.345 30.300 -0.132 0.000 0.858 34 R HN 0.363 nan 8.270 nan 0.000 0.435 35 A N 1.403 123.965 122.820 -0.429 0.000 1.933 35 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 35 A C 2.114 179.392 177.584 -0.510 0.000 1.175 35 A CA 1.230 52.854 52.037 -0.690 0.000 0.628 35 A CB -0.359 17.822 19.000 -1.365 0.000 0.814 35 A HN 0.339 nan 8.150 nan 0.000 0.444 36 Q N -0.038 119.452 119.800 -0.517 0.000 2.291 36 Q HA -0.151 4.189 4.340 -0.000 0.000 0.206 36 Q C 1.492 177.402 176.000 -0.150 0.000 0.976 36 Q CA 1.752 57.355 55.803 -0.332 0.000 0.875 36 Q CB -0.219 28.196 28.738 -0.538 0.000 0.927 36 Q HN 0.964 nan 8.270 nan 0.000 0.450 37 K N -0.119 120.190 120.400 -0.152 0.000 2.399 37 K HA 0.142 4.462 4.320 -0.000 0.000 0.204 37 K C -0.218 176.362 176.600 -0.033 0.000 1.023 37 K CA -0.140 56.103 56.287 -0.074 0.000 1.127 37 K CB 0.525 32.977 32.500 -0.079 0.000 0.856 37 K HN -0.236 nan 8.250 nan 0.000 0.514 38 D N 2.152 122.541 120.400 -0.017 0.000 2.412 38 D HA 0.204 4.843 4.640 -0.000 0.000 0.224 38 D C -1.905 174.456 176.300 0.102 0.000 1.093 38 D CA -2.635 51.388 54.000 0.039 0.000 0.850 38 D CB 1.942 42.770 40.800 0.048 0.000 1.046 38 D HN -0.123 nan 8.370 nan 0.000 0.507 39 P HA -0.149 nan 4.420 nan 0.000 0.217 39 P C 1.074 178.425 177.300 0.084 0.000 1.148 39 P CA 0.896 64.039 63.100 0.072 0.000 0.828 39 P CB 0.386 32.111 31.700 0.041 0.000 0.783 40 E N -1.480 118.771 120.200 0.086 0.000 2.072 40 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 40 E C 1.787 178.445 176.600 0.095 0.000 0.985 40 E CA 0.753 57.196 56.400 0.072 0.000 0.801 40 E CB -0.505 29.233 29.700 0.064 0.000 0.750 40 E HN 0.137 nan 8.360 nan 0.000 0.452 41 F N 1.526 121.482 119.950 0.010 0.000 2.113 41 F HA -0.192 4.335 4.527 -0.000 0.000 0.297 41 F C 2.346 178.182 175.800 0.060 0.000 1.103 41 F CA 1.376 59.383 58.000 0.013 0.000 1.248 41 F CB -0.064 38.932 39.000 -0.005 0.000 0.999 41 F HN 0.013 nan 8.300 nan 0.000 0.475 42 Q N 0.662 120.638 119.800 0.293 0.000 2.084 42 Q HA -0.156 4.183 4.340 -0.000 0.000 0.202 42 Q C 2.515 178.560 176.000 0.074 0.000 0.978 42 Q CA 1.522 57.463 55.803 0.229 0.000 0.844 42 Q CB -1.220 27.640 28.738 0.203 0.000 0.898 42 Q HN 0.553 nan 8.270 nan 0.000 0.426 43 A N 0.808 123.649 122.820 0.036 0.000 1.902 43 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 43 A C 2.129 179.687 177.584 -0.044 0.000 1.181 43 A CA 1.587 53.621 52.037 -0.006 0.000 0.623 43 A CB -0.504 18.496 19.000 -0.000 0.000 0.818 43 A HN 0.375 nan 8.150 nan 0.000 0.443 44 Q N -2.010 117.740 119.800 -0.084 0.000 2.079 44 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 44 Q C 1.931 177.867 176.000 -0.107 0.000 0.974 44 Q CA 1.475 57.202 55.803 -0.126 0.000 0.840 44 Q CB -0.247 28.371 28.738 -0.200 0.000 0.898 44 Q HN 0.696 nan 8.270 nan 0.000 0.430 45 F N 0.846 120.561 119.950 -0.392 0.000 2.134 45 F HA -0.123 4.403 4.527 -0.000 0.000 0.299 45 F C 2.018 177.706 175.800 -0.185 0.000 1.097 45 F CA 1.291 59.071 58.000 -0.367 0.000 1.264 45 F CB -0.749 37.971 39.000 -0.467 0.000 1.001 45 F HN 0.019 nan 8.300 nan 0.000 0.479 46 A N -0.266 122.460 122.820 -0.157 0.000 1.933 46 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 46 A C 2.009 179.514 177.584 -0.131 0.000 1.175 46 A CA 1.881 53.793 52.037 -0.209 0.000 0.628 46 A CB -1.157 17.771 19.000 -0.120 0.000 0.814 46 A HN 0.452 nan 8.150 nan 0.000 0.444 47 D N 0.027 120.379 120.400 -0.080 0.000 2.097 47 D HA -0.134 4.505 4.640 -0.000 0.000 0.195 47 D C 1.832 178.114 176.300 -0.031 0.000 0.989 47 D CA 1.396 55.365 54.000 -0.051 0.000 0.827 47 D CB -0.262 40.510 40.800 -0.047 0.000 0.966 47 D HN 0.419 nan 8.370 nan 0.000 0.456 48 L N -0.199 121.010 121.223 -0.024 0.000 2.017 48 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 48 L C 2.728 179.641 176.870 0.072 0.000 1.073 48 L CA 0.644 55.507 54.840 0.037 0.000 0.745 48 L CB -0.430 41.650 42.059 0.036 0.000 0.894 48 L HN 0.148 nan 8.230 nan 0.000 0.432 49 L N -0.139 121.060 121.223 -0.040 0.000 2.042 49 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 49 L C 2.718 179.561 176.870 -0.044 0.000 1.076 49 L CA 1.515 56.309 54.840 -0.078 0.000 0.749 49 L CB -0.490 41.405 42.059 -0.273 0.000 0.893 49 L HN 0.283 nan 8.230 nan 0.000 0.432 50 K N 0.022 120.390 120.400 -0.054 0.000 2.005 50 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 50 K C 1.748 178.337 176.600 -0.017 0.000 1.044 50 K CA 1.286 57.549 56.287 -0.039 0.000 0.942 50 K CB 0.070 32.542 32.500 -0.046 0.000 0.727 50 K HN 0.257 nan 8.250 nan 0.000 0.439 51 N N -0.568 118.133 118.700 0.003 0.000 2.463 51 N HA -0.092 4.648 4.740 -0.000 0.000 0.181 51 N C 1.113 176.654 175.510 0.052 0.000 1.078 51 N CA 0.682 53.740 53.050 0.014 0.000 0.902 51 N CB 0.251 38.746 38.487 0.012 0.000 0.970 51 N HN 0.303 nan 8.380 nan 0.000 0.451 52 Y N 0.576 120.831 120.300 -0.075 0.000 2.594 52 Y HA 0.407 4.957 4.550 -0.000 0.000 0.283 52 Y C 2.108 177.942 175.900 -0.110 0.000 1.140 52 Y CA 0.522 58.559 58.100 -0.105 0.000 1.261 52 Y CB -0.248 38.170 38.460 -0.070 0.000 1.358 52 Y HN -0.062 nan 8.280 nan 0.000 0.513 53 A N -0.366 122.427 122.820 -0.045 0.000 2.021 53 A HA 0.361 4.681 4.320 -0.000 0.000 0.216 53 A C 1.775 179.328 177.584 -0.053 0.000 1.163 53 A CA 1.135 53.137 52.037 -0.058 0.000 0.676 53 A CB -1.018 18.025 19.000 0.071 0.000 0.818 53 A HN 1.048 nan 8.150 nan 0.000 0.453 54 G N -1.004 107.765 108.800 -0.051 0.000 2.134 54 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.209 54 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.209 54 G C 0.143 175.029 174.900 -0.023 0.000 0.993 54 G CA -0.017 45.059 45.100 -0.041 0.000 0.669 54 G HN 0.540 nan 8.290 nan 0.000 0.519 55 R N 0.901 121.386 120.500 -0.025 0.000 2.582 55 R HA 0.417 4.757 4.340 -0.000 0.000 0.271 55 R C -1.964 174.318 176.300 -0.029 0.000 1.078 55 R CA -1.003 55.081 56.100 -0.026 0.000 1.127 55 R CB 0.648 30.919 30.300 -0.048 0.000 1.038 55 R HN 0.240 nan 8.270 nan 0.000 0.500 56 P HA 0.051 nan 4.420 nan 0.000 0.276 56 P C -0.510 176.791 177.300 0.001 0.000 1.244 56 P CA -0.349 62.745 63.100 -0.011 0.000 0.801 56 P CB 0.910 32.605 31.700 -0.009 0.000 1.006 57 T N -1.574 112.988 114.554 0.013 0.000 2.922 57 T HA 0.608 4.958 4.350 -0.000 0.000 0.285 57 T C 0.471 175.188 174.700 0.028 0.000 1.005 57 T CA -0.785 61.328 62.100 0.022 0.000 1.061 57 T CB 0.733 69.621 68.868 0.033 0.000 1.007 57 T HN 0.540 nan 8.240 nan 0.000 0.502 58 A N 1.560 124.399 122.820 0.032 0.000 2.386 58 A HA 0.551 4.871 4.320 -0.000 0.000 0.246 58 A C -0.159 177.462 177.584 0.062 0.000 1.089 58 A CA -0.641 51.422 52.037 0.042 0.000 0.790 58 A CB -0.128 18.895 19.000 0.039 0.000 1.042 58 A HN 0.920 nan 8.150 nan 0.000 0.497 59 L N 1.393 122.665 121.223 0.082 0.000 2.353 59 L HA 0.440 4.779 4.340 -0.000 0.000 0.270 59 L C -0.211 176.787 176.870 0.213 0.000 1.003 59 L CA 0.267 55.185 54.840 0.129 0.000 0.862 59 L CB 1.285 43.388 42.059 0.074 0.000 1.221 59 L HN 0.623 nan 8.230 nan 0.000 0.430 60 T N 3.988 118.650 114.554 0.180 0.000 2.771 60 T HA 0.251 4.601 4.350 -0.000 0.000 0.291 60 T C -0.153 174.574 174.700 0.045 0.000 0.954 60 T CA -0.368 61.802 62.100 0.117 0.000 1.045 60 T CB 0.838 69.733 68.868 0.045 0.000 0.917 60 T HN 0.445 nan 8.240 nan 0.000 0.484 61 K N 2.397 122.726 120.400 -0.117 0.000 2.276 61 K HA 0.292 4.612 4.320 -0.000 0.000 0.285 61 K C -0.864 175.568 176.600 -0.280 0.000 1.062 61 K CA -0.592 55.373 56.287 -0.537 0.000 0.918 61 K CB 0.229 32.358 32.500 -0.619 0.000 1.055 61 K HN 0.615 nan 8.250 nan 0.000 0.477 62 C N 6.092 125.232 119.300 -0.266 0.000 2.135 62 C HA 0.139 4.599 4.460 -0.000 0.000 0.345 62 C C 1.454 176.356 174.990 -0.147 0.000 1.067 62 C CA -0.659 58.269 59.018 -0.149 0.000 1.517 62 C CB -0.571 27.109 27.740 -0.100 0.000 1.923 62 C HN 0.938 nan 8.230 nan 0.000 0.466 63 Q N 1.691 121.416 119.800 -0.125 0.000 2.137 63 Q HA -0.130 4.209 4.340 -0.000 0.000 0.198 63 Q C 1.296 177.247 176.000 -0.081 0.000 0.960 63 Q CA 1.412 57.152 55.803 -0.105 0.000 0.847 63 Q CB -0.126 28.561 28.738 -0.085 0.000 0.915 63 Q HN 0.762 nan 8.270 nan 0.000 0.448 64 N N 1.975 120.638 118.700 -0.062 0.000 2.084 64 N HA -0.094 4.645 4.740 -0.000 0.000 0.190 64 N C 2.158 177.595 175.510 -0.123 0.000 1.030 64 N CA 1.570 54.584 53.050 -0.060 0.000 0.849 64 N CB -0.319 38.170 38.487 0.005 0.000 1.012 64 N HN 0.430 nan 8.380 nan 0.000 0.423 65 I N -0.679 119.824 120.570 -0.112 0.000 2.567 65 I HA -0.102 4.067 4.170 -0.000 0.000 0.257 65 I C 1.636 177.673 176.117 -0.134 0.000 1.184 65 I CA 1.197 62.406 61.300 -0.151 0.000 1.451 65 I CB -0.787 37.163 38.000 -0.084 0.000 1.089 65 I HN 0.107 nan 8.210 nan 0.000 0.441 66 T N -1.026 113.463 114.554 -0.109 0.000 3.122 66 T HA 0.543 4.893 4.350 -0.000 0.000 0.250 66 T C 0.912 175.561 174.700 -0.085 0.000 1.067 66 T CA 0.037 62.082 62.100 -0.092 0.000 0.966 66 T CB -0.317 68.501 68.868 -0.083 0.000 1.002 66 T HN 0.383 nan 8.240 nan 0.000 0.542 67 A N 0.732 123.495 122.820 -0.095 0.000 2.565 67 A HA 0.493 4.812 4.320 -0.000 0.000 0.237 67 A C 1.743 179.286 177.584 -0.069 0.000 1.053 67 A CA 0.398 52.389 52.037 -0.078 0.000 0.755 67 A CB -1.091 17.859 19.000 -0.082 0.000 0.980 67 A HN 1.547 nan 8.150 nan 0.000 0.506 68 G N 1.165 109.933 108.800 -0.053 0.000 2.179 68 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.260 68 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.260 68 G C 0.524 175.398 174.900 -0.042 0.000 0.977 68 G CA 1.262 46.335 45.100 -0.045 0.000 0.641 68 G HN 2.465 nan 8.290 nan 0.000 0.533 69 T N -3.674 110.853 114.554 -0.045 0.000 2.864 69 T HA 0.716 5.066 4.350 -0.000 0.000 0.289 69 T C 0.559 175.237 174.700 -0.037 0.000 1.082 69 T CA -0.613 61.463 62.100 -0.041 0.000 1.009 69 T CB 1.666 70.505 68.868 -0.048 0.000 1.234 69 T HN 0.119 nan 8.240 nan 0.000 0.526 70 R N 0.166 120.647 120.500 -0.032 0.000 2.515 70 R HA 0.264 4.604 4.340 -0.000 0.000 0.294 70 R C -0.162 176.123 176.300 -0.025 0.000 1.021 70 R CA -0.238 55.847 56.100 -0.025 0.000 1.081 70 R CB 0.167 30.455 30.300 -0.020 0.000 1.263 70 R HN 0.552 nan 8.270 nan 0.000 0.557 71 T N 0.830 115.364 114.554 -0.033 0.000 2.799 71 T HA 0.226 4.575 4.350 -0.000 0.000 0.286 71 T C 0.019 174.697 174.700 -0.037 0.000 0.973 71 T CA 0.081 62.161 62.100 -0.033 0.000 1.035 71 T CB 1.917 70.760 68.868 -0.043 0.000 0.932 71 T HN -0.084 nan 8.240 nan 0.000 0.469 72 T N 4.043 118.584 114.554 -0.021 0.000 2.770 72 T HA 0.558 4.908 4.350 -0.000 0.000 0.283 72 T C -0.910 173.776 174.700 -0.022 0.000 0.988 72 T CA -0.551 61.528 62.100 -0.035 0.000 0.957 72 T CB 0.813 69.693 68.868 0.021 0.000 0.930 72 T HN 0.309 nan 8.240 nan 0.000 0.443 73 L N 4.440 125.601 121.223 -0.103 0.000 2.362 73 L HA 0.663 5.003 4.340 -0.000 0.000 0.275 73 L C -1.786 174.988 176.870 -0.159 0.000 0.998 73 L CA -0.662 54.142 54.840 -0.060 0.000 0.820 73 L CB 0.969 42.995 42.059 -0.056 0.000 1.270 73 L HN 0.586 nan 8.230 nan 0.000 0.415 74 Y N 4.586 124.882 120.300 -0.007 0.000 2.468 74 Y HA 0.663 5.213 4.550 -0.000 0.000 0.342 74 Y C -0.585 175.319 175.900 0.006 0.000 1.021 74 Y CA -0.641 57.460 58.100 0.002 0.000 1.079 74 Y CB 2.044 40.509 38.460 0.008 0.000 1.226 74 Y HN 0.391 nan 8.280 nan 0.000 0.460 75 L N 3.425 124.746 121.223 0.163 0.000 2.325 75 L HA 0.436 4.776 4.340 -0.000 0.000 0.281 75 L C -0.635 176.301 176.870 0.110 0.000 1.004 75 L CA -1.209 53.692 54.840 0.101 0.000 0.823 75 L CB 1.605 43.695 42.059 0.051 0.000 1.236 75 L HN 0.392 nan 8.230 nan 0.000 0.415 76 K N 3.846 124.303 120.400 0.095 0.000 2.316 76 K HA 0.160 4.479 4.320 -0.000 0.000 0.289 76 K C 0.047 176.686 176.600 0.066 0.000 1.070 76 K CA -0.144 56.193 56.287 0.084 0.000 0.928 76 K CB 0.465 33.015 32.500 0.084 0.000 1.039 76 K HN 0.275 nan 8.250 nan 0.000 0.480 77 R N 4.410 124.946 120.500 0.061 0.000 4.556 77 R HA 0.037 4.376 4.340 -0.000 0.000 0.197 77 R C -0.150 176.180 176.300 0.049 0.000 1.791 77 R CA -0.090 56.039 56.100 0.048 0.000 1.526 77 R CB -0.008 30.316 30.300 0.040 0.000 1.410 77 R HN 0.634 nan 8.270 nan 0.000 0.826 78 E N 1.043 121.280 120.200 0.061 0.000 2.478 78 E HA -0.133 4.217 4.350 -0.000 0.000 0.198 78 E C 1.070 177.712 176.600 0.069 0.000 1.046 78 E CA 0.644 57.091 56.400 0.078 0.000 0.870 78 E CB 0.185 29.954 29.700 0.115 0.000 0.818 78 E HN 0.523 nan 8.360 nan 0.000 0.527 79 D N 0.154 120.586 120.400 0.053 0.000 2.310 79 D HA -0.157 4.483 4.640 -0.000 0.000 0.212 79 D C 1.631 177.946 176.300 0.025 0.000 0.965 79 D CA 0.437 54.460 54.000 0.039 0.000 0.879 79 D CB -0.243 40.572 40.800 0.026 0.000 0.921 79 D HN 0.258 nan 8.370 nan 0.000 0.510 80 L N -0.134 121.105 121.223 0.026 0.000 2.592 80 L HA 0.176 4.516 4.340 -0.000 0.000 0.227 80 L C 0.803 177.685 176.870 0.020 0.000 1.127 80 L CA -0.481 54.370 54.840 0.018 0.000 0.884 80 L CB -0.032 42.036 42.059 0.016 0.000 1.065 80 L HN 0.008 nan 8.230 nan 0.000 0.457 81 L N -0.046 121.194 121.223 0.027 0.000 2.417 81 L HA 0.129 4.468 4.340 -0.000 0.000 0.268 81 L C 0.532 177.419 176.870 0.030 0.000 1.158 81 L CA -0.099 54.760 54.840 0.031 0.000 0.819 81 L CB 0.322 42.405 42.059 0.041 0.000 1.112 81 L HN 0.044 nan 8.230 nan 0.000 0.458 82 H N 3.304 122.319 119.070 -0.092 0.000 3.125 82 H HA 0.367 4.923 4.556 -0.000 0.000 0.310 82 H C 1.004 176.277 175.328 -0.092 0.000 0.980 82 H CA 0.876 56.839 56.048 -0.142 0.000 1.422 82 H CB 0.319 29.902 29.762 -0.297 0.000 1.432 82 H HN 0.760 nan 8.280 nan 0.000 0.577 83 G N 2.517 111.056 108.800 -0.434 0.000 2.284 83 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.216 83 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.216 83 G C 1.201 176.014 174.900 -0.145 0.000 1.009 83 G CA 0.531 45.423 45.100 -0.347 0.000 0.625 83 G HN 1.822 nan 8.290 nan 0.000 0.501 84 G N -0.739 108.013 108.800 -0.080 0.000 2.176 84 G HA2 0.401 4.361 3.960 -0.000 0.000 0.232 84 G HA3 0.401 4.361 3.960 -0.000 0.000 0.232 84 G C 0.572 175.476 174.900 0.006 0.000 0.986 84 G CA 1.098 46.184 45.100 -0.024 0.000 0.643 84 G HN 2.543 nan 8.290 nan 0.000 0.522 85 A N -0.929 121.889 122.820 -0.003 0.000 2.599 85 A HA 0.721 5.040 4.320 -0.000 0.000 0.290 85 A C 0.839 178.434 177.584 0.019 0.000 1.101 85 A CA 0.565 52.627 52.037 0.041 0.000 0.674 85 A CB 0.055 19.064 19.000 0.015 0.000 1.277 85 A HN 1.150 nan 8.150 nan 0.000 0.419 86 H N 0.592 119.682 119.070 0.033 0.000 2.489 86 H HA -0.070 4.486 4.556 -0.000 0.000 0.293 86 H C 0.756 176.125 175.328 0.068 0.000 1.066 86 H CA 1.525 57.601 56.048 0.047 0.000 1.305 86 H CB -0.129 29.657 29.762 0.040 0.000 1.386 86 H HN 0.545 nan 8.280 nan 0.000 0.551 87 K N 0.761 120.758 120.400 -0.672 0.000 2.173 87 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 87 K C 2.042 178.608 176.600 -0.058 0.000 1.046 87 K CA 1.429 57.498 56.287 -0.363 0.000 0.929 87 K CB -0.708 31.656 32.500 -0.226 0.000 0.720 87 K HN 0.409 nan 8.250 nan 0.000 0.453 88 T N 1.968 116.501 114.554 -0.035 0.000 2.833 88 T HA -0.094 4.256 4.350 -0.000 0.000 0.269 88 T C 1.562 176.333 174.700 0.119 0.000 1.054 88 T CA 1.103 63.229 62.100 0.043 0.000 1.135 88 T CB -0.152 68.735 68.868 0.032 0.000 0.869 88 T HN 0.245 nan 8.240 nan 0.000 0.466 89 N N 1.970 120.748 118.700 0.131 0.000 2.018 89 N HA -0.169 4.571 4.740 -0.000 0.000 0.196 89 N C 2.084 177.780 175.510 0.309 0.000 1.043 89 N CA 1.862 55.033 53.050 0.201 0.000 0.856 89 N CB -0.546 38.057 38.487 0.194 0.000 1.042 89 N HN 0.657 nan 8.380 nan 0.000 0.423 90 Q N 0.978 120.947 119.800 0.282 0.000 2.311 90 Q HA 0.004 4.344 4.340 -0.000 0.000 0.203 90 Q C 1.885 178.025 176.000 0.234 0.000 0.954 90 Q CA 1.018 57.021 55.803 0.334 0.000 0.885 90 Q CB -0.430 28.513 28.738 0.342 0.000 0.963 90 Q HN 0.306 nan 8.270 nan 0.000 0.471 91 V N -1.414 118.609 119.914 0.182 0.000 2.515 91 V HA -0.134 3.986 4.120 -0.000 0.000 0.250 91 V C 2.118 178.255 176.094 0.071 0.000 1.058 91 V CA 1.264 63.644 62.300 0.134 0.000 1.064 91 V CB -0.772 31.095 31.823 0.072 0.000 0.675 91 V HN 0.366 nan 8.190 nan 0.000 0.461 92 L N 1.254 122.530 121.223 0.088 0.000 2.056 92 L HA 0.034 4.374 4.340 -0.000 0.000 0.207 92 L C 2.848 179.587 176.870 -0.219 0.000 1.078 92 L CA 1.749 56.614 54.840 0.042 0.000 0.749 92 L CB -1.165 41.022 42.059 0.213 0.000 0.901 92 L HN 0.493 nan 8.230 nan 0.000 0.433 93 G N -1.176 107.298 108.800 -0.543 0.000 2.404 93 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.215 93 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.215 93 G C 1.493 176.131 174.900 -0.437 0.000 1.174 93 G CA 0.185 44.419 45.100 -1.443 0.000 0.780 93 G HN 0.332 nan 8.290 nan 0.000 0.537 94 Q N 0.102 119.913 119.800 0.019 0.000 2.170 94 Q HA -0.032 4.308 4.340 -0.000 0.000 0.203 94 Q C 2.999 179.032 176.000 0.055 0.000 0.976 94 Q CA 1.097 57.021 55.803 0.201 0.000 0.858 94 Q CB -0.218 28.703 28.738 0.304 0.000 0.907 94 Q HN 0.488 nan 8.270 nan 0.000 0.433 95 A N 0.837 123.667 122.820 0.016 0.000 1.898 95 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 95 A C 2.040 179.607 177.584 -0.028 0.000 1.181 95 A CA 0.953 52.992 52.037 0.004 0.000 0.620 95 A CB -0.572 18.419 19.000 -0.015 0.000 0.819 95 A HN 0.280 nan 8.150 nan 0.000 0.442 96 L N -0.687 120.490 121.223 -0.076 0.000 2.141 96 L HA -0.136 4.203 4.340 -0.000 0.000 0.209 96 L C 2.514 179.484 176.870 0.167 0.000 1.094 96 L CA 0.752 55.566 54.840 -0.043 0.000 0.763 96 L CB -0.445 41.419 42.059 -0.326 0.000 0.908 96 L HN 0.379 nan 8.230 nan 0.000 0.437 97 L N -0.503 120.826 121.223 0.177 0.000 2.056 97 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 97 L C 2.890 179.730 176.870 -0.050 0.000 1.078 97 L CA 1.116 56.014 54.840 0.096 0.000 0.749 97 L CB -0.632 41.453 42.059 0.043 0.000 0.901 97 L HN 0.250 nan 8.230 nan 0.000 0.433 98 A N -0.069 122.671 122.820 -0.134 0.000 1.908 98 A HA -0.205 4.114 4.320 -0.000 0.000 0.218 98 A C 2.286 179.875 177.584 0.008 0.000 1.181 98 A CA 1.526 53.503 52.037 -0.099 0.000 0.627 98 A CB -0.291 18.703 19.000 -0.009 0.000 0.818 98 A HN 0.227 nan 8.150 nan 0.000 0.445 99 K N -0.548 119.864 120.400 0.020 0.000 2.097 99 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 99 K C 2.109 178.734 176.600 0.042 0.000 1.050 99 K CA 1.258 57.563 56.287 0.030 0.000 0.938 99 K CB -0.362 32.147 32.500 0.016 0.000 0.718 99 K HN 0.571 nan 8.250 nan 0.000 0.442 100 R N 0.706 121.244 120.500 0.063 0.000 2.120 100 R HA 0.031 4.371 4.340 -0.000 0.000 0.234 100 R C 1.905 178.226 176.300 0.034 0.000 1.123 100 R CA 1.007 57.146 56.100 0.065 0.000 0.975 100 R CB 0.012 30.364 30.300 0.086 0.000 0.866 100 R HN 0.119 nan 8.270 nan 0.000 0.446 101 M N -0.877 118.741 119.600 0.030 0.000 2.561 101 M HA 0.155 4.635 4.480 -0.000 0.000 0.238 101 M C 0.800 177.128 176.300 0.047 0.000 1.131 101 M CA 0.753 56.075 55.300 0.038 0.000 1.046 101 M CB 1.023 33.655 32.600 0.053 0.000 1.532 101 M HN 0.436 nan 8.290 nan 0.000 0.497 102 G N 1.849 110.674 108.800 0.042 0.000 2.147 102 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 102 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 102 G C -0.168 174.763 174.900 0.051 0.000 1.005 102 G CA -0.074 45.050 45.100 0.039 0.000 0.713 102 G HN 0.429 nan 8.290 nan 0.000 0.515 103 K N 0.198 120.640 120.400 0.070 0.000 2.143 103 K HA 0.540 4.860 4.320 -0.000 0.000 0.272 103 K C 1.249 177.897 176.600 0.079 0.000 1.001 103 K CA 0.126 56.471 56.287 0.097 0.000 0.915 103 K CB 1.403 34.000 32.500 0.162 0.000 1.047 103 K HN 0.359 nan 8.250 nan 0.000 0.458 104 S N 0.604 116.349 115.700 0.076 0.000 2.540 104 S HA 0.107 4.577 4.470 -0.000 0.000 0.222 104 S C 0.107 174.745 174.600 0.063 0.000 1.008 104 S CA -0.403 57.830 58.200 0.056 0.000 0.939 104 S CB 0.277 63.501 63.200 0.039 0.000 0.865 104 S HN 0.574 nan 8.310 nan 0.000 0.499 105 E N 0.827 121.083 120.200 0.093 0.000 2.277 105 E HA 0.560 4.910 4.350 -0.000 0.000 0.266 105 E C -1.304 175.371 176.600 0.125 0.000 0.901 105 E CA -0.895 55.561 56.400 0.093 0.000 0.782 105 E CB 1.651 31.408 29.700 0.095 0.000 1.228 105 E HN 0.136 nan 8.360 nan 0.000 0.424 106 I N 2.778 123.402 120.570 0.090 0.000 2.498 106 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 106 I C -0.396 175.757 176.117 0.059 0.000 1.032 106 I CA -0.574 60.779 61.300 0.089 0.000 1.073 106 I CB 1.476 39.514 38.000 0.063 0.000 1.251 106 I HN 0.476 nan 8.210 nan 0.000 0.426 107 I N 4.909 125.521 120.570 0.070 0.000 2.433 107 I HA 0.718 4.888 4.170 -0.000 0.000 0.292 107 I C -0.019 176.208 176.117 0.184 0.000 1.001 107 I CA -0.438 60.931 61.300 0.115 0.000 1.119 107 I CB 2.063 40.154 38.000 0.153 0.000 1.289 107 I HN 0.664 nan 8.210 nan 0.000 0.438 108 A N 5.598 128.525 122.820 0.177 0.000 2.539 108 A HA 0.772 5.092 4.320 -0.000 0.000 0.296 108 A C -1.140 176.611 177.584 0.278 0.000 1.073 108 A CA -0.582 51.585 52.037 0.217 0.000 0.700 108 A CB 1.927 20.946 19.000 0.032 0.000 1.296 108 A HN 0.647 nan 8.150 nan 0.000 0.405 109 E N 0.670 121.072 120.200 0.336 0.000 2.244 109 E HA 0.779 5.128 4.350 -0.000 0.000 0.266 109 E C -1.205 175.527 176.600 0.219 0.000 0.914 109 E CA -0.563 55.996 56.400 0.266 0.000 0.794 109 E CB 2.022 31.875 29.700 0.255 0.000 1.210 109 E HN 0.560 nan 8.360 nan 0.000 0.414 110 T N 0.704 115.345 114.554 0.145 0.000 2.942 110 T HA 0.577 4.926 4.350 -0.000 0.000 0.327 110 T C -0.054 174.690 174.700 0.073 0.000 1.360 110 T CA 0.075 62.244 62.100 0.116 0.000 1.055 110 T CB 1.263 70.189 68.868 0.097 0.000 1.261 110 T HN 0.523 nan 8.240 nan 0.000 0.485 111 G N 1.127 109.962 108.800 0.059 0.000 2.808 111 G HA2 0.428 4.387 3.960 -0.000 0.000 0.210 111 G HA3 0.428 4.387 3.960 -0.000 0.000 0.210 111 G C 1.579 176.502 174.900 0.039 0.000 1.177 111 G CA 0.729 45.855 45.100 0.044 0.000 0.853 111 G HN 0.905 nan 8.290 nan 0.000 0.625 112 A N -0.435 122.408 122.820 0.038 0.000 2.014 112 A HA 0.423 4.742 4.320 -0.000 0.000 0.218 112 A C 2.101 179.709 177.584 0.041 0.000 1.163 112 A CA 1.812 53.872 52.037 0.038 0.000 0.652 112 A CB -0.487 18.535 19.000 0.036 0.000 0.808 112 A HN 1.777 nan 8.150 nan 0.000 0.449 113 G N -1.702 107.123 108.800 0.042 0.000 2.195 113 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.224 113 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.224 113 G C 0.968 175.878 174.900 0.018 0.000 0.990 113 G CA 0.957 46.076 45.100 0.031 0.000 0.639 113 G HN 0.498 nan 8.290 nan 0.000 0.514 114 Q N 0.236 120.052 119.800 0.027 0.000 2.046 114 Q HA -0.031 4.309 4.340 -0.000 0.000 0.200 114 Q C 2.013 178.012 176.000 -0.002 0.000 0.975 114 Q CA 2.610 58.417 55.803 0.006 0.000 0.836 114 Q CB -0.450 28.296 28.738 0.013 0.000 0.896 114 Q HN 0.799 nan 8.270 nan 0.000 0.428 115 H N -1.187 117.844 119.070 -0.065 0.000 2.428 115 H HA 0.077 4.633 4.556 -0.000 0.000 0.296 115 H C 1.647 176.944 175.328 -0.051 0.000 1.062 115 H CA 1.758 57.760 56.048 -0.076 0.000 1.350 115 H CB -0.399 29.316 29.762 -0.079 0.000 1.403 115 H HN 0.343 nan 8.280 nan 0.000 0.533 116 G N -0.136 108.597 108.800 -0.112 0.000 2.418 116 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.217 116 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.217 116 G C 1.796 176.606 174.900 -0.150 0.000 1.158 116 G CA 1.026 46.039 45.100 -0.145 0.000 0.771 116 G HN 0.375 nan 8.290 nan 0.000 0.545 117 V N 1.471 121.321 119.914 -0.106 0.000 2.358 117 V HA -0.098 4.022 4.120 -0.000 0.000 0.246 117 V C 3.307 179.327 176.094 -0.123 0.000 1.047 117 V CA 1.930 64.172 62.300 -0.098 0.000 1.035 117 V CB -0.713 31.065 31.823 -0.076 0.000 0.658 117 V HN 0.471 nan 8.190 nan 0.000 0.452 118 A N -0.393 122.338 122.820 -0.149 0.000 1.902 118 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 118 A C 2.487 179.986 177.584 -0.142 0.000 1.181 118 A CA 2.256 54.213 52.037 -0.133 0.000 0.623 118 A CB -0.685 18.246 19.000 -0.115 0.000 0.818 118 A HN 0.507 nan 8.150 nan 0.000 0.443 119 S N -0.152 115.388 115.700 -0.267 0.000 2.382 119 S HA -0.019 4.451 4.470 -0.000 0.000 0.228 119 S C 2.282 176.813 174.600 -0.115 0.000 1.027 119 S CA 1.145 59.208 58.200 -0.227 0.000 0.991 119 S CB -0.425 62.571 63.200 -0.340 0.000 0.823 119 S HN 0.789 nan 8.310 nan 0.000 0.469 120 A N 1.989 124.744 122.820 -0.109 0.000 1.873 120 A HA -0.029 4.290 4.320 -0.000 0.000 0.215 120 A C 2.194 179.759 177.584 -0.032 0.000 1.186 120 A CA 1.599 53.594 52.037 -0.069 0.000 0.616 120 A CB -0.774 18.180 19.000 -0.075 0.000 0.823 120 A HN 0.526 nan 8.150 nan 0.000 0.442 121 L N -1.671 119.543 121.223 -0.015 0.000 2.093 121 L HA 0.119 4.459 4.340 -0.000 0.000 0.208 121 L C 2.387 179.315 176.870 0.096 0.000 1.085 121 L CA 2.155 57.035 54.840 0.067 0.000 0.755 121 L CB -1.254 40.859 42.059 0.089 0.000 0.904 121 L HN 0.181 nan 8.230 nan 0.000 0.435 122 A N -0.173 122.681 122.820 0.056 0.000 1.930 122 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 122 A C 2.424 179.995 177.584 -0.022 0.000 1.175 122 A CA 1.799 53.852 52.037 0.026 0.000 0.627 122 A CB -0.926 18.088 19.000 0.023 0.000 0.815 122 A HN 0.542 nan 8.150 nan 0.000 0.443 123 S N -0.139 115.551 115.700 -0.017 0.000 2.383 123 S HA 0.033 4.503 4.470 -0.000 0.000 0.227 123 S C 2.273 176.857 174.600 -0.026 0.000 1.026 123 S CA 0.999 59.187 58.200 -0.021 0.000 0.981 123 S CB -0.361 62.827 63.200 -0.020 0.000 0.818 123 S HN 0.769 nan 8.310 nan 0.000 0.472 124 A N 1.441 124.250 122.820 -0.019 0.000 1.873 124 A HA -0.023 4.297 4.320 -0.000 0.000 0.215 124 A C 2.119 179.681 177.584 -0.036 0.000 1.186 124 A CA 1.312 53.339 52.037 -0.017 0.000 0.616 124 A CB -0.713 18.289 19.000 0.003 0.000 0.823 124 A HN 0.422 nan 8.150 nan 0.000 0.442 125 L N -0.410 120.776 121.223 -0.062 0.000 2.017 125 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 125 L C 1.784 178.569 176.870 -0.140 0.000 1.073 125 L CA 1.743 56.493 54.840 -0.151 0.000 0.745 125 L CB -0.314 41.527 42.059 -0.363 0.000 0.894 125 L HN 0.361 nan 8.230 nan 0.000 0.432 126 L N -0.194 120.961 121.223 -0.114 0.000 2.629 126 L HA 0.307 4.647 4.340 -0.000 0.000 0.230 126 L C 1.128 177.967 176.870 -0.053 0.000 1.151 126 L CA 0.320 55.106 54.840 -0.090 0.000 0.924 126 L CB -0.808 41.200 42.059 -0.086 0.000 1.137 126 L HN 0.504 nan 8.230 nan 0.000 0.457 127 G N 1.299 110.073 108.800 -0.043 0.000 2.295 127 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.287 127 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.287 127 G C -0.199 174.694 174.900 -0.012 0.000 1.055 127 G CA 0.010 45.094 45.100 -0.026 0.000 0.922 127 G HN 0.269 nan 8.290 nan 0.000 0.503 128 L N -0.810 120.407 121.223 -0.009 0.000 2.334 128 L HA 0.506 4.846 4.340 -0.000 0.000 0.276 128 L C 0.593 177.466 176.870 0.004 0.000 1.014 128 L CA -1.063 53.781 54.840 0.007 0.000 0.815 128 L CB 1.701 43.770 42.059 0.016 0.000 1.268 128 L HN 0.039 nan 8.230 nan 0.000 0.428 129 K N 1.917 122.325 120.400 0.013 0.000 2.292 129 K HA 0.228 4.547 4.320 -0.000 0.000 0.290 129 K C -0.728 175.876 176.600 0.005 0.000 1.083 129 K CA -0.291 55.999 56.287 0.006 0.000 0.918 129 K CB 0.872 33.380 32.500 0.013 0.000 1.089 129 K HN 0.445 nan 8.250 nan 0.000 0.473 130 C N 4.513 123.804 119.300 -0.014 0.000 2.285 130 C HA 0.371 4.830 4.460 -0.000 0.000 0.335 130 C C -0.029 174.927 174.990 -0.057 0.000 1.267 130 C CA -0.633 58.368 59.018 -0.028 0.000 1.762 130 C CB -0.295 27.422 27.740 -0.039 0.000 2.365 130 C HN 0.872 nan 8.230 nan 0.000 0.527 131 R N 5.788 126.244 120.500 -0.073 0.000 2.393 131 R HA 0.737 5.076 4.340 -0.000 0.000 0.315 131 R C -1.321 174.847 176.300 -0.220 0.000 0.952 131 R CA -0.465 55.538 56.100 -0.162 0.000 0.842 131 R CB 0.720 30.920 30.300 -0.165 0.000 1.163 131 R HN 0.821 nan 8.270 nan 0.000 0.450 132 I N 4.688 125.096 120.570 -0.269 0.000 2.436 132 I HA 0.302 4.471 4.170 -0.000 0.000 0.289 132 I C -1.020 174.926 176.117 -0.285 0.000 1.010 132 I CA -1.009 60.170 61.300 -0.203 0.000 1.098 132 I CB 1.582 39.523 38.000 -0.098 0.000 1.266 132 I HN 0.556 nan 8.210 nan 0.000 0.434 133 Y N 6.229 126.542 120.300 0.021 0.000 2.320 133 Y HA 0.631 5.181 4.550 -0.000 0.000 0.334 133 Y C 0.111 176.014 175.900 0.006 0.000 1.055 133 Y CA -0.523 57.580 58.100 0.006 0.000 1.143 133 Y CB 1.677 40.139 38.460 0.003 0.000 1.193 133 Y HN 0.451 nan 8.280 nan 0.000 0.477 134 M N 1.918 121.601 119.600 0.139 0.000 2.378 134 M HA 0.564 5.044 4.480 -0.000 0.000 0.289 134 M C -0.257 176.058 176.300 0.026 0.000 1.136 134 M CA -0.659 54.682 55.300 0.069 0.000 0.917 134 M CB 1.625 34.247 32.600 0.037 0.000 1.669 134 M HN 0.806 nan 8.290 nan 0.000 0.461 135 G N 2.071 110.881 108.800 0.016 0.000 2.305 135 G HA2 0.338 4.298 3.960 -0.000 0.000 0.243 135 G HA3 0.338 4.298 3.960 -0.000 0.000 0.243 135 G C 0.818 175.696 174.900 -0.036 0.000 1.288 135 G CA 0.314 45.405 45.100 -0.015 0.000 0.901 135 G HN 1.072 nan 8.290 nan 0.000 0.516 136 A N 2.720 125.483 122.820 -0.095 0.000 1.958 136 A HA -0.142 4.178 4.320 -0.000 0.000 0.221 136 A C 2.334 179.929 177.584 0.018 0.000 1.178 136 A CA 1.951 53.943 52.037 -0.076 0.000 0.642 136 A CB -0.255 18.703 19.000 -0.071 0.000 0.816 136 A HN 0.707 nan 8.150 nan 0.000 0.453 137 K N -0.698 119.718 120.400 0.026 0.000 2.097 137 K HA -0.112 4.207 4.320 -0.000 0.000 0.205 137 K C 1.291 177.909 176.600 0.031 0.000 1.050 137 K CA 1.301 57.610 56.287 0.036 0.000 0.938 137 K CB -0.170 32.352 32.500 0.036 0.000 0.718 137 K HN 0.457 nan 8.250 nan 0.000 0.442 138 D N 0.443 120.857 120.400 0.024 0.000 2.194 138 D HA -0.089 4.551 4.640 -0.000 0.000 0.204 138 D C 1.977 178.293 176.300 0.027 0.000 0.964 138 D CA 0.751 54.767 54.000 0.027 0.000 0.846 138 D CB -0.017 40.798 40.800 0.026 0.000 0.962 138 D HN -0.080 nan 8.370 nan 0.000 0.490 139 V N 1.348 121.275 119.914 0.021 0.000 2.332 139 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 139 V C 2.501 178.612 176.094 0.028 0.000 1.055 139 V CA 1.770 64.084 62.300 0.023 0.000 1.038 139 V CB -0.422 31.410 31.823 0.015 0.000 0.651 139 V HN 0.105 nan 8.190 nan 0.000 0.450 140 E N 1.450 121.668 120.200 0.030 0.000 2.118 140 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 140 E C 2.143 178.754 176.600 0.019 0.000 0.992 140 E CA 1.568 57.984 56.400 0.027 0.000 0.804 140 E CB -0.210 29.510 29.700 0.033 0.000 0.741 140 E HN 0.736 nan 8.360 nan 0.000 0.458 141 R N -0.652 119.863 120.500 0.025 0.000 2.359 141 R HA 0.192 4.532 4.340 -0.000 0.000 0.231 141 R C 0.176 176.494 176.300 0.030 0.000 0.913 141 R CA -0.004 56.111 56.100 0.025 0.000 1.075 141 R CB 0.361 30.681 30.300 0.034 0.000 1.087 141 R HN 0.020 nan 8.270 nan 0.000 0.515 142 Q N 0.616 120.434 119.800 0.031 0.000 2.215 142 Q HA 0.266 4.606 4.340 -0.000 0.000 0.337 142 Q C 0.127 176.152 176.000 0.043 0.000 0.887 142 Q CA -0.120 55.707 55.803 0.041 0.000 1.134 142 Q CB 1.691 30.454 28.738 0.043 0.000 1.303 142 Q HN 0.153 nan 8.270 nan 0.000 0.421 143 S N 1.440 117.156 115.700 0.027 0.000 2.374 143 S HA -0.116 4.354 4.470 -0.000 0.000 0.227 143 S C -0.785 173.855 174.600 0.066 0.000 1.037 143 S CA 1.350 59.567 58.200 0.027 0.000 1.024 143 S CB -0.757 62.432 63.200 -0.019 0.000 0.861 143 S HN 0.346 nan 8.310 nan 0.000 0.456 144 P HA -0.062 nan 4.420 nan 0.000 0.214 144 P C 0.910 178.293 177.300 0.139 0.000 1.163 144 P CA 1.151 64.320 63.100 0.115 0.000 0.883 144 P CB -0.147 31.618 31.700 0.109 0.000 0.788 145 N N -0.910 117.846 118.700 0.093 0.000 2.149 145 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 145 N C 1.539 177.086 175.510 0.061 0.000 1.019 145 N CA 0.699 53.788 53.050 0.064 0.000 0.857 145 N CB -0.422 38.092 38.487 0.045 0.000 0.997 145 N HN -0.095 nan 8.380 nan 0.000 0.426 146 V N 0.646 120.609 119.914 0.080 0.000 2.407 146 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 146 V C 1.794 177.964 176.094 0.127 0.000 1.055 146 V CA 1.402 63.749 62.300 0.079 0.000 1.049 146 V CB -0.597 31.273 31.823 0.078 0.000 0.662 146 V HN 0.298 nan 8.190 nan 0.000 0.455 147 F N 1.039 120.986 119.950 -0.005 0.000 2.186 147 F HA -0.060 4.467 4.527 -0.000 0.000 0.299 147 F C 2.496 178.294 175.800 -0.003 0.000 1.090 147 F CA 1.429 59.427 58.000 -0.004 0.000 1.307 147 F CB -0.343 38.656 39.000 -0.002 0.000 1.019 147 F HN -0.037 nan 8.300 nan 0.000 0.489 148 R N -0.492 119.984 120.500 -0.039 0.000 2.081 148 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 148 R C 2.322 178.534 176.300 -0.146 0.000 1.131 148 R CA 1.987 58.007 56.100 -0.132 0.000 0.960 148 R CB -0.387 29.892 30.300 -0.036 0.000 0.856 148 R HN 0.327 nan 8.270 nan 0.000 0.436 149 M N -0.329 119.218 119.600 -0.087 0.000 2.117 149 M HA -0.192 4.288 4.480 -0.000 0.000 0.262 149 M C 2.216 178.454 176.300 -0.104 0.000 1.065 149 M CA 1.776 57.026 55.300 -0.082 0.000 1.114 149 M CB -0.195 32.372 32.600 -0.054 0.000 1.361 149 M HN 0.078 nan 8.290 nan 0.000 0.408 150 R N 0.106 120.537 120.500 -0.116 0.000 2.092 150 R HA -0.033 4.307 4.340 -0.000 0.000 0.231 150 R C 2.133 178.314 176.300 -0.199 0.000 1.119 150 R CA 1.026 57.056 56.100 -0.118 0.000 0.970 150 R CB -0.450 29.820 30.300 -0.050 0.000 0.864 150 R HN 0.362 nan 8.270 nan 0.000 0.440 151 L N 0.336 121.342 121.223 -0.361 0.000 2.131 151 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 151 L C 1.997 178.754 176.870 -0.188 0.000 1.092 151 L CA 1.214 55.832 54.840 -0.371 0.000 0.759 151 L CB -0.065 41.686 42.059 -0.514 0.000 0.903 151 L HN 0.246 nan 8.230 nan 0.000 0.435 152 M N -1.094 118.419 119.600 -0.145 0.000 2.530 152 M HA 0.154 4.634 4.480 -0.000 0.000 0.231 152 M C 1.208 177.470 176.300 -0.064 0.000 1.180 152 M CA 0.619 55.870 55.300 -0.081 0.000 0.985 152 M CB 0.293 32.858 32.600 -0.059 0.000 1.623 152 M HN 0.371 nan 8.290 nan 0.000 0.475 153 G N 0.766 109.522 108.800 -0.074 0.000 2.159 153 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.256 153 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.256 153 G C 0.136 175.007 174.900 -0.049 0.000 0.977 153 G CA 0.142 45.210 45.100 -0.053 0.000 0.652 153 G HN 0.671 nan 8.290 nan 0.000 0.531 154 A N -0.137 122.647 122.820 -0.059 0.000 2.316 154 A HA 0.697 5.017 4.320 -0.000 0.000 0.284 154 A C 0.319 177.866 177.584 -0.061 0.000 1.115 154 A CA 0.263 52.264 52.037 -0.060 0.000 0.812 154 A CB 0.668 19.627 19.000 -0.069 0.000 1.064 154 A HN 0.573 nan 8.150 nan 0.000 0.489 155 E N 1.807 121.965 120.200 -0.070 0.000 2.167 155 E HA 0.446 4.796 4.350 -0.000 0.000 0.284 155 E C -1.263 175.273 176.600 -0.107 0.000 1.016 155 E CA -0.393 55.962 56.400 -0.074 0.000 0.817 155 E CB 0.803 30.457 29.700 -0.076 0.000 1.080 155 E HN 0.376 nan 8.360 nan 0.000 0.397 156 V N 6.998 126.867 119.914 -0.076 0.000 2.383 156 V HA 0.295 4.415 4.120 -0.000 0.000 0.275 156 V C 0.155 176.201 176.094 -0.079 0.000 1.036 156 V CA -0.462 61.790 62.300 -0.080 0.000 0.889 156 V CB 0.994 32.799 31.823 -0.030 0.000 0.985 156 V HN 0.637 nan 8.190 nan 0.000 0.459 157 I N 7.346 127.839 120.570 -0.128 0.000 2.354 157 I HA 0.365 4.534 4.170 -0.000 0.000 0.286 157 I C -2.512 173.619 176.117 0.023 0.000 1.007 157 I CA -2.021 59.242 61.300 -0.061 0.000 1.167 157 I CB 2.083 39.997 38.000 -0.144 0.000 1.320 157 I HN 0.395 nan 8.210 nan 0.000 0.458 158 P HA 0.115 nan 4.420 nan 0.000 0.276 158 P C -0.710 176.448 177.300 -0.237 0.000 1.230 158 P CA -0.148 62.873 63.100 -0.133 0.000 0.776 158 P CB 0.910 32.509 31.700 -0.168 0.000 0.888 159 V N 4.887 124.662 119.914 -0.232 0.000 2.334 159 V HA 0.139 4.259 4.120 -0.000 0.000 0.281 159 V C 1.002 176.937 176.094 -0.264 0.000 1.016 159 V CA -0.231 61.962 62.300 -0.179 0.000 0.832 159 V CB 0.627 32.424 31.823 -0.043 0.000 0.999 159 V HN 0.672 nan 8.190 nan 0.000 0.439 160 H N 1.404 120.497 119.070 0.039 0.000 2.553 160 H HA 0.115 4.671 4.556 -0.000 0.000 0.265 160 H C 1.341 176.678 175.328 0.015 0.000 0.964 160 H CA 0.379 56.443 56.048 0.026 0.000 1.156 160 H CB 0.530 30.307 29.762 0.025 0.000 1.411 160 H HN 0.657 nan 8.280 nan 0.000 0.558 161 S N 0.109 115.862 115.700 0.087 0.000 2.593 161 S HA 0.401 4.870 4.470 -0.000 0.000 0.269 161 S C 1.273 175.889 174.600 0.028 0.000 1.334 161 S CA 0.027 58.258 58.200 0.051 0.000 1.015 161 S CB 1.792 65.009 63.200 0.028 0.000 0.912 161 S HN 0.602 nan 8.310 nan 0.000 0.541 162 G N 1.880 110.691 108.800 0.017 0.000 2.574 162 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.286 162 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.286 162 G C 0.895 175.797 174.900 0.004 0.000 1.212 162 G CA 0.889 45.989 45.100 0.000 0.000 0.979 162 G HN 2.050 nan 8.290 nan 0.000 0.557 163 S N 0.343 116.038 115.700 -0.009 0.000 2.603 163 S HA 0.452 4.922 4.470 -0.000 0.000 0.220 163 S C 1.714 176.319 174.600 0.009 0.000 0.967 163 S CA 1.422 59.620 58.200 -0.004 0.000 0.920 163 S CB -0.075 63.114 63.200 -0.019 0.000 0.773 163 S HN 2.640 nan 8.310 nan 0.000 0.529 164 A N 0.499 123.326 122.820 0.012 0.000 2.846 164 A HA -0.116 4.203 4.320 -0.000 0.000 0.287 164 A C 0.744 178.330 177.584 0.004 0.000 1.469 164 A CA 0.979 53.023 52.037 0.012 0.000 0.757 164 A CB -2.634 16.391 19.000 0.041 0.000 1.033 164 A HN 1.165 nan 8.150 nan 0.000 0.516 165 T N -4.474 110.079 114.554 -0.001 0.000 2.633 165 T HA 0.659 5.008 4.350 -0.000 0.000 0.262 165 T C 1.093 175.795 174.700 0.002 0.000 0.920 165 T CA -0.101 62.000 62.100 0.002 0.000 1.062 165 T CB 0.184 69.051 68.868 -0.001 0.000 1.390 165 T HN 1.135 nan 8.240 nan 0.000 0.549 166 L N 1.630 122.857 121.223 0.007 0.000 2.013 166 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 166 L C 2.697 179.561 176.870 -0.010 0.000 1.073 166 L CA 2.514 57.363 54.840 0.015 0.000 0.753 166 L CB -1.129 40.955 42.059 0.041 0.000 0.890 166 L HN 0.897 nan 8.230 nan 0.000 0.432 167 K N -1.526 118.855 120.400 -0.031 0.000 2.103 167 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 167 K C 1.553 178.168 176.600 0.026 0.000 1.048 167 K CA 1.818 58.094 56.287 -0.018 0.000 0.930 167 K CB -0.727 31.757 32.500 -0.027 0.000 0.716 167 K HN 0.421 nan 8.250 nan 0.000 0.444 168 D N 1.324 121.726 120.400 0.004 0.000 2.183 168 D HA -0.069 4.571 4.640 -0.000 0.000 0.203 168 D C 2.055 178.345 176.300 -0.017 0.000 0.969 168 D CA 1.337 55.339 54.000 0.003 0.000 0.842 168 D CB -0.008 40.788 40.800 -0.007 0.000 0.957 168 D HN 0.449 nan 8.370 nan 0.000 0.484 169 A N 0.813 123.628 122.820 -0.007 0.000 1.930 169 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 169 A C 2.533 180.107 177.584 -0.016 0.000 1.175 169 A CA 0.890 52.932 52.037 0.009 0.000 0.627 169 A CB -0.851 18.189 19.000 0.066 0.000 0.815 169 A HN 0.297 nan 8.150 nan 0.000 0.443 170 C N 0.099 119.383 119.300 -0.027 0.000 2.429 170 C HA -0.105 4.355 4.460 -0.000 0.000 0.277 170 C C 2.676 177.682 174.990 0.028 0.000 1.262 170 C CA 1.104 60.102 59.018 -0.034 0.000 1.733 170 C CB -1.404 26.098 27.740 -0.398 0.000 2.010 170 C HN 0.641 nan 8.230 nan 0.000 0.483 171 N N 0.888 119.601 118.700 0.022 0.000 2.084 171 N HA -0.139 4.601 4.740 -0.000 0.000 0.190 171 N C 1.699 177.154 175.510 -0.092 0.000 1.030 171 N CA 1.321 54.390 53.050 0.033 0.000 0.849 171 N CB -0.597 37.934 38.487 0.072 0.000 1.012 171 N HN 0.543 nan 8.380 nan 0.000 0.423 172 E N 1.239 121.322 120.200 -0.194 0.000 2.110 172 E HA -0.033 4.317 4.350 -0.000 0.000 0.193 172 E C 1.785 178.017 176.600 -0.614 0.000 0.988 172 E CA 1.203 57.349 56.400 -0.424 0.000 0.804 172 E CB -0.310 29.046 29.700 -0.573 0.000 0.745 172 E HN 0.334 nan 8.360 nan 0.000 0.458 173 A N 0.240 122.770 122.820 -0.483 0.000 1.902 173 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 173 A C 2.296 179.636 177.584 -0.406 0.000 1.181 173 A CA 1.355 53.137 52.037 -0.424 0.000 0.623 173 A CB -0.695 18.042 19.000 -0.439 0.000 0.818 173 A HN 0.326 nan 8.150 nan 0.000 0.443 174 L N -0.223 120.816 121.223 -0.307 0.000 2.046 174 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 174 L C 2.888 179.753 176.870 -0.007 0.000 1.077 174 L CA 1.818 56.592 54.840 -0.109 0.000 0.747 174 L CB -0.566 41.484 42.059 -0.015 0.000 0.896 174 L HN 0.538 nan 8.230 nan 0.000 0.432 175 R N -0.472 119.994 120.500 -0.056 0.000 2.120 175 R HA -0.176 4.163 4.340 -0.000 0.000 0.234 175 R C 1.795 178.101 176.300 0.010 0.000 1.123 175 R CA 1.550 57.635 56.100 -0.025 0.000 0.975 175 R CB -0.678 29.591 30.300 -0.051 0.000 0.866 175 R HN 0.315 nan 8.270 nan 0.000 0.446 176 D N 0.693 121.090 120.400 -0.006 0.000 2.091 176 D HA -0.188 4.452 4.640 -0.000 0.000 0.199 176 D C 1.515 177.946 176.300 0.218 0.000 0.980 176 D CA 0.849 54.910 54.000 0.102 0.000 0.831 176 D CB -0.293 40.603 40.800 0.160 0.000 0.987 176 D HN 0.310 nan 8.370 nan 0.000 0.460 177 W N 2.037 123.333 121.300 -0.005 0.000 2.350 177 W HA -0.163 4.497 4.660 0.000 0.000 0.289 177 W C 2.662 179.271 176.519 0.149 0.000 1.215 177 W CA 2.528 59.914 57.345 0.068 0.000 1.236 177 W CB -0.758 28.695 29.460 -0.012 0.000 1.130 177 W HN 0.113 nan 8.180 nan 0.000 0.541 178 S N -1.167 114.600 115.700 0.112 0.000 2.419 178 S HA -0.075 4.395 4.470 -0.000 0.000 0.235 178 S C 1.834 176.514 174.600 0.133 0.000 1.019 178 S CA 1.386 59.573 58.200 -0.023 0.000 0.982 178 S CB -0.901 62.287 63.200 -0.020 0.000 0.789 178 S HN 0.269 nan 8.310 nan 0.000 0.490 179 G N 0.074 108.969 108.800 0.158 0.000 3.453 179 G HA2 0.405 4.365 3.960 -0.000 0.000 0.263 179 G HA3 0.405 4.365 3.960 -0.000 0.000 0.263 179 G C 0.717 175.673 174.900 0.093 0.000 1.060 179 G CA 0.305 45.488 45.100 0.138 0.000 0.793 179 G HN 0.742 nan 8.290 nan 0.000 0.532 180 S N -0.888 114.897 115.700 0.142 0.000 2.817 180 S HA 0.037 4.507 4.470 -0.000 0.000 0.262 180 S C 1.676 176.325 174.600 0.081 0.000 1.051 180 S CA 0.116 58.367 58.200 0.086 0.000 1.185 180 S CB -0.682 62.623 63.200 0.175 0.000 1.152 180 S HN 0.424 nan 8.310 nan 0.000 0.653 181 Y N 2.500 122.784 120.300 -0.026 0.000 2.446 181 Y HA 0.026 4.576 4.550 -0.001 0.000 0.287 181 Y C 1.542 177.479 175.900 0.061 0.000 1.159 181 Y CA 1.211 59.264 58.100 -0.079 0.000 1.297 181 Y CB -1.195 36.873 38.460 -0.653 0.000 0.974 181 Y HN 0.337 nan 8.280 nan 0.000 0.557 182 E N 0.382 120.230 120.200 -0.587 0.000 2.110 182 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 182 E C 1.797 178.344 176.600 -0.088 0.000 0.988 182 E CA 1.910 58.076 56.400 -0.390 0.000 0.804 182 E CB -0.181 29.262 29.700 -0.428 0.000 0.745 182 E HN 0.739 nan 8.360 nan 0.000 0.458 183 T N -2.957 111.590 114.554 -0.012 0.000 2.975 183 T HA 0.508 4.858 4.350 -0.000 0.000 0.261 183 T C 0.270 175.055 174.700 0.143 0.000 0.984 183 T CA -0.087 62.048 62.100 0.058 0.000 0.911 183 T CB 0.814 69.702 68.868 0.032 0.000 1.127 183 T HN 0.121 nan 8.240 nan 0.000 0.514 184 A N 1.082 124.043 122.820 0.235 0.000 2.374 184 A HA 0.737 5.057 4.320 -0.000 0.000 0.317 184 A C -1.276 176.615 177.584 0.512 0.000 1.094 184 A CA -0.764 51.462 52.037 0.315 0.000 0.765 184 A CB 1.127 20.299 19.000 0.287 0.000 1.268 184 A HN 0.564 nan 8.150 nan 0.000 0.438 185 H N 0.450 119.685 119.070 0.275 0.000 2.469 185 H HA 0.524 5.079 4.556 -0.000 0.000 0.342 185 H C -1.678 173.622 175.328 -0.047 0.000 1.115 185 H CA -0.566 55.612 56.048 0.218 0.000 1.204 185 H CB 0.966 30.826 29.762 0.163 0.000 1.492 185 H HN 0.570 nan 8.280 nan 0.000 0.499 186 Y N 5.916 125.368 120.300 -1.413 0.000 2.477 186 Y HA 0.218 4.768 4.550 -0.000 0.000 0.349 186 Y C -0.573 174.703 175.900 -1.041 0.000 0.977 186 Y CA -1.215 56.134 58.100 -1.252 0.000 1.214 186 Y CB 0.235 37.651 38.460 -1.741 0.000 1.124 186 Y HN 0.775 nan 8.280 nan 0.000 0.521 187 M N 8.581 127.797 119.600 -0.640 0.000 2.725 187 M HA 0.269 4.749 4.480 -0.000 0.000 0.322 187 M C -1.212 174.762 176.300 -0.544 0.000 1.393 187 M CA -0.231 54.836 55.300 -0.388 0.000 1.452 187 M CB -0.233 32.365 32.600 -0.002 0.000 1.242 187 M HN 0.741 nan 8.290 nan 0.000 0.487 188 L N 3.400 123.982 121.223 -1.068 0.000 2.453 188 L HA 0.226 4.566 4.340 -0.000 0.000 0.272 188 L C 1.222 177.726 176.870 -0.610 0.000 1.182 188 L CA 0.220 54.427 54.840 -1.055 0.000 0.858 188 L CB 0.967 42.195 42.059 -1.385 0.000 1.120 188 L HN 0.843 nan 8.230 nan 0.000 0.474 189 G N 1.982 110.311 108.800 -0.784 0.000 3.042 189 G HA2 0.076 4.036 3.960 -0.000 0.000 0.212 189 G HA3 0.076 4.036 3.960 -0.000 0.000 0.212 189 G C 0.317 174.840 174.900 -0.628 0.000 1.166 189 G CA 0.404 44.723 45.100 -1.301 0.000 0.767 189 G HN 0.569 nan 8.290 nan 0.000 0.546 190 T N -1.612 112.680 114.554 -0.438 0.000 2.787 190 T HA 0.531 4.880 4.350 -0.000 0.000 0.297 190 T C -0.476 174.094 174.700 -0.217 0.000 1.221 190 T CA 0.200 62.114 62.100 -0.309 0.000 1.006 190 T CB 1.367 69.972 68.868 -0.438 0.000 1.328 190 T HN 0.191 nan 8.240 nan 0.000 0.509 191 A N 1.331 124.068 122.820 -0.138 0.000 3.033 191 A HA 0.696 5.016 4.320 -0.000 0.000 0.250 191 A C 0.581 178.127 177.584 -0.062 0.000 1.633 191 A CA 0.413 52.402 52.037 -0.081 0.000 1.290 191 A CB -1.550 17.417 19.000 -0.055 0.000 1.048 191 A HN 1.121 nan 8.150 nan 0.000 0.648 192 A N -0.796 121.978 122.820 -0.078 0.000 2.566 192 A HA 0.973 5.293 4.320 -0.000 0.000 0.291 192 A C 0.538 178.142 177.584 0.032 0.000 1.278 192 A CA -0.085 51.971 52.037 0.032 0.000 0.711 192 A CB 0.132 19.164 19.000 0.053 0.000 1.332 192 A HN 2.295 nan 8.150 nan 0.000 0.478 193 G N -1.410 107.433 108.800 0.073 0.000 2.698 193 G HA2 0.063 4.023 3.960 -0.000 0.000 0.225 193 G HA3 0.063 4.023 3.960 -0.000 0.000 0.225 193 G C -3.031 171.787 174.900 -0.138 0.000 1.345 193 G CA -0.217 44.649 45.100 -0.389 0.000 0.871 193 G HN 1.000 nan 8.290 nan 0.000 0.540 194 P HA 0.275 nan 4.420 nan 0.000 0.274 194 P C -0.167 177.199 177.300 0.110 0.000 1.231 194 P CA -0.068 63.050 63.100 0.029 0.000 0.790 194 P CB 0.790 32.509 31.700 0.032 0.000 0.951 195 H N 4.512 123.559 119.070 -0.039 0.000 2.972 195 H HA 0.035 4.590 4.556 -0.000 0.000 0.343 195 H C -1.359 173.907 175.328 -0.103 0.000 1.054 195 H CA -0.599 55.397 56.048 -0.087 0.000 1.412 195 H CB 0.313 29.981 29.762 -0.156 0.000 1.385 195 H HN 0.270 nan 8.280 nan 0.000 0.600 196 P HA -0.049 nan 4.420 nan 0.000 0.257 196 P C 0.408 177.325 177.300 -0.637 0.000 1.281 196 P CA 0.416 62.851 63.100 -1.108 0.000 0.826 196 P CB 0.025 31.082 31.700 -1.072 0.000 1.237 197 Y N 1.653 121.760 120.300 -0.322 0.000 2.128 197 Y HA -0.125 4.425 4.550 -0.000 0.000 0.284 197 Y C -0.192 175.571 175.900 -0.230 0.000 1.154 197 Y CA 2.115 60.044 58.100 -0.285 0.000 1.149 197 Y CB -2.500 35.810 38.460 -0.249 0.000 0.976 197 Y HN 0.177 nan 8.280 nan 0.000 0.505 198 P HA -0.137 nan 4.420 nan 0.000 0.216 198 P C 1.521 178.818 177.300 -0.004 0.000 1.150 198 P CA 2.333 65.453 63.100 0.035 0.000 0.837 198 P CB -0.057 31.740 31.700 0.162 0.000 0.786 199 T N -0.869 113.678 114.554 -0.012 0.000 2.770 199 T HA -0.030 4.319 4.350 -0.000 0.000 0.263 199 T C 1.765 176.238 174.700 -0.378 0.000 1.039 199 T CA 0.925 62.983 62.100 -0.069 0.000 1.142 199 T CB -0.791 68.053 68.868 -0.040 0.000 0.868 199 T HN 0.043 nan 8.240 nan 0.000 0.435 200 I N 0.945 121.075 120.570 -0.734 0.000 2.179 200 I HA -0.157 4.013 4.170 -0.000 0.000 0.242 200 I C 2.458 178.195 176.117 -0.635 0.000 1.088 200 I CA 0.991 61.600 61.300 -1.151 0.000 1.357 200 I CB -0.436 36.863 38.000 -1.168 0.000 1.051 200 I HN 0.082 nan 8.210 nan 0.000 0.409 201 V N 0.935 120.676 119.914 -0.288 0.000 2.343 201 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 201 V C 2.634 178.732 176.094 0.006 0.000 1.051 201 V CA 1.998 64.258 62.300 -0.066 0.000 1.036 201 V CB -0.853 30.948 31.823 -0.036 0.000 0.654 201 V HN 0.441 nan 8.190 nan 0.000 0.451 202 R N 0.153 120.631 120.500 -0.036 0.000 2.083 202 R HA -0.190 4.150 4.340 -0.000 0.000 0.237 202 R C 2.275 178.635 176.300 0.099 0.000 1.137 202 R CA 1.820 57.935 56.100 0.026 0.000 0.951 202 R CB -0.229 30.076 30.300 0.007 0.000 0.851 202 R HN 0.453 nan 8.270 nan 0.000 0.434 203 E N 0.005 120.248 120.200 0.072 0.000 2.153 203 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 203 E C 1.565 178.442 176.600 0.463 0.000 0.988 203 E CA 0.872 57.404 56.400 0.220 0.000 0.811 203 E CB -0.113 29.746 29.700 0.264 0.000 0.746 203 E HN 0.353 nan 8.360 nan 0.000 0.466 204 F N 0.403 120.505 119.950 0.252 0.000 2.797 204 F HA 0.098 4.625 4.527 -0.000 0.000 0.302 204 F C 1.772 177.753 175.800 0.301 0.000 1.130 204 F CA 0.398 58.611 58.000 0.356 0.000 1.387 204 F CB 0.203 39.359 39.000 0.260 0.000 1.107 204 F HN -0.046 nan 8.300 nan 0.000 0.577 205 Q N -1.035 118.987 119.800 0.370 0.000 2.185 205 Q HA 0.133 4.473 4.340 -0.000 0.000 0.234 205 Q C 2.081 178.193 176.000 0.186 0.000 0.819 205 Q CA -0.061 55.894 55.803 0.253 0.000 0.961 205 Q CB 0.306 29.166 28.738 0.203 0.000 1.140 205 Q HN 0.320 nan 8.270 nan 0.000 0.492 206 R N 1.585 122.203 120.500 0.196 0.000 2.200 206 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 206 R C 2.057 178.417 176.300 0.100 0.000 1.127 206 R CA 1.112 57.297 56.100 0.142 0.000 0.989 206 R CB 0.082 30.474 30.300 0.153 0.000 0.869 206 R HN 0.184 nan 8.270 nan 0.000 0.459 207 M N -0.705 118.954 119.600 0.098 0.000 2.374 207 M HA -0.110 4.370 4.480 -0.000 0.000 0.264 207 M C 1.595 177.923 176.300 0.047 0.000 1.067 207 M CA 1.483 56.810 55.300 0.044 0.000 1.103 207 M CB -0.785 31.814 32.600 -0.000 0.000 1.402 207 M HN 0.112 nan 8.290 nan 0.000 0.444 208 I N 1.469 122.086 120.570 0.077 0.000 2.142 208 I HA -0.170 4.000 4.170 -0.000 0.000 0.240 208 I C 2.805 178.985 176.117 0.104 0.000 1.078 208 I CA 1.599 62.951 61.300 0.086 0.000 1.343 208 I CB -1.099 36.957 38.000 0.093 0.000 1.046 208 I HN 0.431 nan 8.210 nan 0.000 0.405 209 G N 0.034 108.904 108.800 0.117 0.000 2.403 209 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 209 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 209 G C 1.505 176.368 174.900 -0.061 0.000 1.154 209 G CA 0.336 45.520 45.100 0.140 0.000 0.784 209 G HN 0.397 nan 8.290 nan 0.000 0.538 210 E N 0.422 120.584 120.200 -0.064 0.000 2.051 210 E HA -0.111 4.238 4.350 -0.000 0.000 0.192 210 E C 2.382 178.948 176.600 -0.058 0.000 0.991 210 E CA 1.048 57.387 56.400 -0.100 0.000 0.799 210 E CB -0.089 29.582 29.700 -0.048 0.000 0.748 210 E HN 0.534 nan 8.360 nan 0.000 0.449 211 E N 0.114 120.308 120.200 -0.010 0.000 2.047 211 E HA -0.136 4.213 4.350 -0.000 0.000 0.191 211 E C 2.179 178.795 176.600 0.026 0.000 0.987 211 E CA 1.430 57.833 56.400 0.005 0.000 0.799 211 E CB -0.024 29.686 29.700 0.016 0.000 0.752 211 E HN 0.157 nan 8.360 nan 0.000 0.449 212 T N 1.241 115.840 114.554 0.075 0.000 2.720 212 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 212 T C 1.808 176.603 174.700 0.159 0.000 1.037 212 T CA 1.539 63.720 62.100 0.135 0.000 1.144 212 T CB -0.139 68.883 68.868 0.257 0.000 0.864 212 T HN 0.130 nan 8.240 nan 0.000 0.444 213 K N 1.019 121.498 120.400 0.131 0.000 2.026 213 K HA -0.048 4.272 4.320 -0.000 0.000 0.208 213 K C 2.539 179.155 176.600 0.026 0.000 1.048 213 K CA 1.302 57.641 56.287 0.088 0.000 0.929 213 K CB -0.351 32.006 32.500 -0.237 0.000 0.713 213 K HN 0.274 nan 8.250 nan 0.000 0.439 214 A N 1.070 123.882 122.820 -0.013 0.000 1.902 214 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 214 A C 2.028 179.602 177.584 -0.016 0.000 1.181 214 A CA 1.618 53.646 52.037 -0.016 0.000 0.623 214 A CB -0.520 18.468 19.000 -0.021 0.000 0.818 214 A HN 0.513 nan 8.150 nan 0.000 0.443 215 Q N -1.366 118.424 119.800 -0.017 0.000 2.083 215 Q HA -0.068 4.271 4.340 -0.000 0.000 0.198 215 Q C 1.989 177.929 176.000 -0.101 0.000 0.969 215 Q CA 1.299 57.076 55.803 -0.042 0.000 0.838 215 Q CB -0.242 28.477 28.738 -0.032 0.000 0.900 215 Q HN 0.635 nan 8.270 nan 0.000 0.436 216 I N 0.443 120.946 120.570 -0.112 0.000 2.439 216 I HA -0.192 3.978 4.170 -0.000 0.000 0.251 216 I C 1.717 177.771 176.117 -0.105 0.000 1.139 216 I CA 1.091 62.271 61.300 -0.199 0.000 1.438 216 I CB 0.046 37.953 38.000 -0.154 0.000 1.085 216 I HN 0.146 nan 8.210 nan 0.000 0.427 217 L N -0.133 121.068 121.223 -0.038 0.000 2.093 217 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 217 L C 2.134 178.991 176.870 -0.021 0.000 1.085 217 L CA 1.671 56.502 54.840 -0.016 0.000 0.755 217 L CB -0.662 41.398 42.059 0.001 0.000 0.904 217 L HN 0.275 nan 8.230 nan 0.000 0.435 218 D N 0.127 120.510 120.400 -0.027 0.000 2.144 218 D HA -0.173 4.467 4.640 -0.000 0.000 0.200 218 D C 2.097 178.389 176.300 -0.014 0.000 0.978 218 D CA 1.395 55.385 54.000 -0.017 0.000 0.833 218 D CB 0.236 41.028 40.800 -0.014 0.000 0.961 218 D HN 0.141 nan 8.370 nan 0.000 0.470 219 K N -0.611 119.767 120.400 -0.037 0.000 2.166 219 K HA 0.071 4.391 4.320 -0.000 0.000 0.201 219 K C 1.548 178.156 176.600 0.014 0.000 1.052 219 K CA 0.704 56.987 56.287 -0.008 0.000 0.969 219 K CB 0.327 32.809 32.500 -0.029 0.000 0.761 219 K HN 0.062 nan 8.250 nan 0.000 0.459 220 E N -0.746 119.439 120.200 -0.025 0.000 2.490 220 E HA 0.081 4.431 4.350 -0.000 0.000 0.209 220 E C 0.848 177.453 176.600 0.007 0.000 0.971 220 E CA 0.494 56.899 56.400 0.010 0.000 0.988 220 E CB 1.332 31.032 29.700 0.001 0.000 1.029 220 E HN 0.400 nan 8.360 nan 0.000 0.496 221 G N 2.919 111.717 108.800 -0.003 0.000 2.153 221 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.252 221 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.252 221 G C 0.317 175.221 174.900 0.007 0.000 0.994 221 G CA 0.981 46.083 45.100 0.004 0.000 0.698 221 G HN 0.355 nan 8.290 nan 0.000 0.521 222 R N -1.712 118.791 120.500 0.005 0.000 2.728 222 R HA 0.710 5.050 4.340 -0.000 0.000 0.274 222 R C -0.674 175.636 176.300 0.017 0.000 1.030 222 R CA -1.278 54.830 56.100 0.013 0.000 0.876 222 R CB 0.671 30.979 30.300 0.012 0.000 1.259 222 R HN 0.165 nan 8.270 nan 0.000 0.468 223 L N 0.958 122.202 121.223 0.035 0.000 2.439 223 L HA 0.465 4.805 4.340 -0.000 0.000 0.261 223 L C -1.936 174.926 176.870 -0.013 0.000 1.153 223 L CA -2.204 52.669 54.840 0.055 0.000 0.808 223 L CB 0.687 42.811 42.059 0.109 0.000 1.126 223 L HN 0.471 nan 8.230 nan 0.000 0.460 224 P HA 0.048 nan 4.420 nan 0.000 0.272 224 P C -0.339 176.895 177.300 -0.109 0.000 1.240 224 P CA -0.291 62.743 63.100 -0.111 0.000 0.791 224 P CB 0.618 32.194 31.700 -0.207 0.000 0.978 225 D N -0.440 119.913 120.400 -0.079 0.000 2.234 225 D HA 0.141 4.781 4.640 -0.000 0.000 0.205 225 D C 0.451 176.686 176.300 -0.108 0.000 0.962 225 D CA 1.099 55.056 54.000 -0.072 0.000 0.855 225 D CB 0.293 41.066 40.800 -0.044 0.000 0.951 225 D HN 0.414 nan 8.370 nan 0.000 0.500 226 A N 0.056 122.797 122.820 -0.130 0.000 2.594 226 A HA 0.485 4.805 4.320 -0.000 0.000 0.296 226 A C -1.095 176.390 177.584 -0.166 0.000 1.061 226 A CA -0.759 51.184 52.037 -0.158 0.000 0.689 226 A CB 1.388 20.328 19.000 -0.098 0.000 1.280 226 A HN -0.054 nan 8.150 nan 0.000 0.406 227 V N -0.330 119.465 119.914 -0.199 0.000 2.555 227 V HA 0.901 5.020 4.120 -0.000 0.000 0.302 227 V C -0.568 175.556 176.094 0.048 0.000 1.038 227 V CA -0.657 61.579 62.300 -0.106 0.000 0.887 227 V CB 1.088 32.804 31.823 -0.178 0.000 0.991 227 V HN 0.700 nan 8.190 nan 0.000 0.434 228 I N 3.902 124.531 120.570 0.098 0.000 2.465 228 I HA 0.916 5.086 4.170 -0.000 0.000 0.291 228 I C 0.131 176.320 176.117 0.120 0.000 1.014 228 I CA -0.693 60.687 61.300 0.134 0.000 1.093 228 I CB 1.966 40.032 38.000 0.111 0.000 1.267 228 I HN 1.009 nan 8.210 nan 0.000 0.431 229 A N 4.080 126.961 122.820 0.102 0.000 2.549 229 A HA 0.697 5.017 4.320 -0.000 0.000 0.297 229 A C -0.466 177.092 177.584 -0.043 0.000 1.061 229 A CA -0.708 51.320 52.037 -0.015 0.000 0.690 229 A CB 1.166 20.078 19.000 -0.147 0.000 1.287 229 A HN 0.948 nan 8.150 nan 0.000 0.402 230 C N 0.421 119.688 119.300 -0.054 0.000 2.595 230 C HA 0.763 5.223 4.460 -0.000 0.000 0.384 230 C C 0.124 175.035 174.990 -0.132 0.000 1.289 230 C CA -0.527 58.456 59.018 -0.058 0.000 2.372 230 C CB -0.183 27.534 27.740 -0.038 0.000 2.593 230 C HN 0.710 nan 8.230 nan 0.000 0.639 231 V N 3.617 123.455 119.914 -0.127 0.000 2.419 231 V HA 0.586 4.705 4.120 -0.000 0.000 0.287 231 V C 0.786 176.809 176.094 -0.118 0.000 1.017 231 V CA 0.678 62.876 62.300 -0.170 0.000 0.844 231 V CB 0.787 32.490 31.823 -0.200 0.000 1.011 231 V HN 1.280 nan 8.190 nan 0.000 0.429 232 G N 3.234 111.977 108.800 -0.094 0.000 2.765 232 G HA2 0.274 4.234 3.960 -0.000 0.000 0.218 232 G HA3 0.274 4.234 3.960 -0.000 0.000 0.218 232 G C 1.208 176.134 174.900 0.043 0.000 1.271 232 G CA 0.907 45.991 45.100 -0.027 0.000 0.865 232 G HN 0.811 nan 8.290 nan 0.000 0.604 233 G N -1.154 107.612 108.800 -0.056 0.000 2.709 233 G HA2 0.399 4.359 3.960 -0.000 0.000 0.208 233 G HA3 0.399 4.359 3.960 -0.000 0.000 0.208 233 G C 1.067 175.922 174.900 -0.074 0.000 1.129 233 G CA 0.881 45.883 45.100 -0.162 0.000 0.793 233 G HN 1.681 nan 8.290 nan 0.000 0.524 234 G N 0.026 108.777 108.800 -0.081 0.000 2.205 234 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.180 234 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.180 234 G C 1.474 176.426 174.900 0.088 0.000 1.004 234 G CA 1.031 46.130 45.100 -0.003 0.000 0.670 234 G HN 1.164 nan 8.290 nan 0.000 0.496 235 S N 1.330 117.027 115.700 -0.005 0.000 2.357 235 S HA -0.134 4.336 4.470 -0.000 0.000 0.221 235 S C 2.196 176.776 174.600 -0.032 0.000 1.031 235 S CA 1.670 59.885 58.200 0.024 0.000 0.982 235 S CB -0.584 62.664 63.200 0.080 0.000 0.853 235 S HN 0.932 nan 8.310 nan 0.000 0.458 236 N N 2.945 121.509 118.700 -0.228 0.000 2.244 236 N HA -0.066 4.674 4.740 -0.000 0.000 0.183 236 N C 1.923 177.252 175.510 -0.301 0.000 1.016 236 N CA 1.357 54.128 53.050 -0.465 0.000 0.866 236 N CB -0.584 37.263 38.487 -1.066 0.000 0.980 236 N HN 0.559 nan 8.380 nan 0.000 0.430 237 A N 1.289 123.913 122.820 -0.327 0.000 1.898 237 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 237 A C 2.216 179.402 177.584 -0.663 0.000 1.181 237 A CA 0.850 52.538 52.037 -0.582 0.000 0.620 237 A CB -0.607 18.009 19.000 -0.641 0.000 0.819 237 A HN 0.285 nan 8.150 nan 0.000 0.442 238 I N 0.154 120.596 120.570 -0.213 0.000 2.546 238 I HA -0.040 4.130 4.170 -0.000 0.000 0.255 238 I C 2.245 178.349 176.117 -0.022 0.000 1.163 238 I CA 1.126 62.349 61.300 -0.128 0.000 1.457 238 I CB -0.449 37.459 38.000 -0.153 0.000 1.092 238 I HN 0.233 nan 8.210 nan 0.000 0.434 239 G N 0.077 108.863 108.800 -0.024 0.000 2.408 239 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 239 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 239 G C 1.594 176.548 174.900 0.090 0.000 1.150 239 G CA 1.046 46.179 45.100 0.054 0.000 0.776 239 G HN 0.383 nan 8.290 nan 0.000 0.542 240 M N -0.170 119.463 119.600 0.055 0.000 2.193 240 M HA 0.266 4.746 4.480 -0.000 0.000 0.265 240 M C 1.951 178.532 176.300 0.468 0.000 1.071 240 M CA 0.929 56.352 55.300 0.206 0.000 1.140 240 M CB -0.406 32.273 32.600 0.131 0.000 1.369 240 M HN 0.086 nan 8.290 nan 0.000 0.423 241 F N 0.716 120.789 119.950 0.205 0.000 2.146 241 F HA 0.090 4.617 4.527 -0.000 0.000 0.298 241 F C 2.562 178.493 175.800 0.218 0.000 1.096 241 F CA 0.687 58.823 58.000 0.226 0.000 1.275 241 F CB -2.035 37.053 39.000 0.147 0.000 1.008 241 F HN 0.281 nan 8.300 nan 0.000 0.480 242 A N 0.434 123.455 122.820 0.334 0.000 1.893 242 A HA -0.362 3.958 4.320 -0.000 0.000 0.222 242 A C 1.983 179.638 177.584 0.118 0.000 1.309 242 A CA 2.636 54.789 52.037 0.193 0.000 0.681 242 A CB -1.425 17.656 19.000 0.135 0.000 0.842 242 A HN 0.343 nan 8.150 nan 0.000 0.468 243 D N -2.395 118.012 120.400 0.011 0.000 2.378 243 D HA -0.004 4.636 4.640 -0.000 0.000 0.222 243 D C 1.017 177.152 176.300 -0.275 0.000 0.980 243 D CA 0.684 54.578 54.000 -0.177 0.000 0.907 243 D CB -0.157 40.442 40.800 -0.336 0.000 0.899 243 D HN 0.458 nan 8.370 nan 0.000 0.527 244 F N -0.636 119.359 119.950 0.076 0.000 2.721 244 F HA 0.309 4.836 4.527 -0.000 0.000 0.301 244 F C 1.815 177.627 175.800 0.020 0.000 1.096 244 F CA -0.243 57.781 58.000 0.040 0.000 1.308 244 F CB -0.046 38.971 39.000 0.029 0.000 1.086 244 F HN -0.047 nan 8.300 nan 0.000 0.587 245 I N 0.530 121.216 120.570 0.193 0.000 2.194 245 I HA -0.367 3.802 4.170 -0.000 0.000 0.246 245 I C 1.595 177.769 176.117 0.095 0.000 1.093 245 I CA 1.392 62.767 61.300 0.125 0.000 1.355 245 I CB -0.331 37.750 38.000 0.135 0.000 1.046 245 I HN 0.152 nan 8.210 nan 0.000 0.413 246 N N 0.321 119.074 118.700 0.089 0.000 2.461 246 N HA -0.036 4.704 4.740 -0.000 0.000 0.188 246 N C -0.143 175.407 175.510 0.067 0.000 1.134 246 N CA 0.661 53.752 53.050 0.069 0.000 0.878 246 N CB -0.146 38.375 38.487 0.056 0.000 0.972 246 N HN 0.316 nan 8.380 nan 0.000 0.456 247 D N 0.719 121.176 120.400 0.095 0.000 2.524 247 D HA 0.037 4.677 4.640 -0.000 0.000 0.222 247 D C 1.250 177.591 176.300 0.068 0.000 1.142 247 D CA 0.045 54.104 54.000 0.099 0.000 0.973 247 D CB 0.637 41.547 40.800 0.184 0.000 1.025 247 D HN 0.226 nan 8.370 nan 0.000 0.519 248 T N -1.686 112.892 114.554 0.040 0.000 2.802 248 T HA -0.256 4.094 4.350 -0.000 0.000 0.269 248 T C 1.887 176.585 174.700 -0.002 0.000 1.062 248 T CA 1.579 63.688 62.100 0.015 0.000 1.133 248 T CB -0.114 68.762 68.868 0.013 0.000 0.852 248 T HN 0.253 nan 8.240 nan 0.000 0.485 249 S N 0.299 116.002 115.700 0.006 0.000 2.522 249 S HA 0.167 4.637 4.470 -0.000 0.000 0.227 249 S C 0.658 175.237 174.600 -0.034 0.000 0.986 249 S CA -0.343 57.851 58.200 -0.010 0.000 0.929 249 S CB -0.491 62.709 63.200 0.001 0.000 0.769 249 S HN 0.399 nan 8.310 nan 0.000 0.529 250 V N 2.567 122.460 119.914 -0.036 0.000 2.385 250 V HA 0.604 4.724 4.120 -0.000 0.000 0.269 250 V C 1.062 177.064 176.094 -0.153 0.000 1.043 250 V CA -0.462 61.774 62.300 -0.106 0.000 0.906 250 V CB 0.457 32.208 31.823 -0.121 0.000 0.995 250 V HN 0.440 nan 8.190 nan 0.000 0.467 251 G N 5.158 113.853 108.800 -0.174 0.000 2.442 251 G HA2 0.523 4.482 3.960 -0.000 0.000 0.249 251 G HA3 0.523 4.482 3.960 -0.000 0.000 0.249 251 G C -0.628 174.078 174.900 -0.322 0.000 1.263 251 G CA -0.478 44.499 45.100 -0.205 0.000 0.846 251 G HN 0.642 nan 8.290 nan 0.000 0.555 252 L N 2.395 123.346 121.223 -0.454 0.000 2.316 252 L HA 0.468 4.808 4.340 -0.000 0.000 0.280 252 L C -0.424 176.033 176.870 -0.688 0.000 1.006 252 L CA -0.457 53.857 54.840 -0.877 0.000 0.836 252 L CB 1.602 42.856 42.059 -1.341 0.000 1.221 252 L HN 0.316 nan 8.230 nan 0.000 0.418 253 I N 2.593 122.936 120.570 -0.378 0.000 2.410 253 I HA 0.461 4.631 4.170 -0.000 0.000 0.286 253 I C 0.507 176.615 176.117 -0.016 0.000 1.009 253 I CA -0.372 60.786 61.300 -0.236 0.000 1.111 253 I CB 1.958 39.890 38.000 -0.114 0.000 1.262 253 I HN 0.613 nan 8.210 nan 0.000 0.443 254 G N 5.490 114.144 108.800 -0.242 0.000 2.356 254 G HA2 0.593 4.552 3.960 -0.000 0.000 0.322 254 G HA3 0.593 4.552 3.960 -0.000 0.000 0.322 254 G C -0.784 174.108 174.900 -0.013 0.000 1.125 254 G CA -0.354 44.734 45.100 -0.021 0.000 0.885 254 G HN 0.329 nan 8.290 nan 0.000 0.467 255 V N 2.669 122.585 119.914 0.004 0.000 2.350 255 V HA 0.308 4.428 4.120 -0.000 0.000 0.285 255 V C 0.051 176.152 176.094 0.012 0.000 1.014 255 V CA -0.753 61.546 62.300 -0.002 0.000 0.831 255 V CB 1.060 32.900 31.823 0.029 0.000 1.000 255 V HN 0.788 nan 8.190 nan 0.000 0.433 256 E N 6.317 126.535 120.200 0.029 0.000 2.283 256 E HA 0.364 4.714 4.350 -0.000 0.000 0.267 256 E C -2.470 174.133 176.600 0.006 0.000 1.045 256 E CA -1.967 54.434 56.400 0.002 0.000 0.884 256 E CB 1.492 31.213 29.700 0.035 0.000 1.106 256 E HN 0.434 nan 8.360 nan 0.000 0.408 257 P HA 0.034 nan 4.420 nan 0.000 0.282 257 P C 0.002 177.352 177.300 0.084 0.000 1.262 257 P CA -0.018 63.052 63.100 -0.050 0.000 0.773 257 P CB 1.109 32.661 31.700 -0.246 0.000 0.879 258 G N 2.356 111.240 108.800 0.140 0.000 3.042 258 G HA2 0.268 4.228 3.960 -0.000 0.000 0.212 258 G HA3 0.268 4.228 3.960 -0.000 0.000 0.212 258 G C 0.971 175.966 174.900 0.157 0.000 1.166 258 G CA 0.494 45.660 45.100 0.110 0.000 0.767 258 G HN 0.793 nan 8.290 nan 0.000 0.546 259 G N 0.874 109.754 108.800 0.134 0.000 2.651 259 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.315 259 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.315 259 G C 0.901 175.882 174.900 0.135 0.000 1.258 259 G CA 0.592 45.770 45.100 0.131 0.000 1.002 259 G HN 0.406 nan 8.290 nan 0.000 0.551 260 H N 2.565 121.818 119.070 0.305 0.000 2.547 260 H HA 0.397 4.953 4.556 -0.000 0.000 0.266 260 H C 1.504 176.889 175.328 0.095 0.000 0.988 260 H CA 1.463 57.598 56.048 0.145 0.000 1.147 260 H CB -0.206 29.581 29.762 0.041 0.000 1.365 260 H HN 1.767 nan 8.280 nan 0.000 0.589 261 G N 0.298 109.212 108.800 0.190 0.000 2.653 261 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.656 261 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.656 261 G C 0.434 175.373 174.900 0.065 0.000 1.419 261 G CA -0.565 44.594 45.100 0.099 0.000 0.862 261 G HN -0.007 nan 8.290 nan 0.000 0.639 262 I N 1.460 121.984 120.570 -0.077 0.000 2.248 262 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 262 I C 2.812 178.877 176.117 -0.087 0.000 1.107 262 I CA 2.329 63.472 61.300 -0.262 0.000 1.373 262 I CB -0.776 36.861 38.000 -0.604 0.000 1.055 262 I HN 0.855 nan 8.210 nan 0.000 0.418 263 E N 1.024 121.195 120.200 -0.048 0.000 2.409 263 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 263 E C 1.700 178.321 176.600 0.035 0.000 1.024 263 E CA 1.554 57.950 56.400 -0.007 0.000 0.861 263 E CB -0.981 28.714 29.700 -0.007 0.000 0.788 263 E HN 0.602 nan 8.360 nan 0.000 0.521 264 T N -3.480 111.115 114.554 0.069 0.000 3.067 264 T HA 0.306 4.656 4.350 -0.000 0.000 0.257 264 T C 1.658 176.408 174.700 0.083 0.000 1.105 264 T CA 0.966 63.108 62.100 0.071 0.000 1.104 264 T CB -0.088 68.837 68.868 0.094 0.000 0.925 264 T HN 0.362 nan 8.240 nan 0.000 0.498 265 G N 1.504 110.393 108.800 0.149 0.000 2.225 265 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.254 265 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.254 265 G C -0.025 174.875 174.900 0.001 0.000 0.988 265 G CA 0.151 45.317 45.100 0.110 0.000 0.625 265 G HN 0.646 nan 8.290 nan 0.000 0.527 266 E N 1.251 121.507 120.200 0.093 0.000 2.026 266 E HA 0.495 4.845 4.350 -0.000 0.000 0.253 266 E C 0.370 177.116 176.600 0.243 0.000 1.056 266 E CA 0.017 56.472 56.400 0.092 0.000 0.927 266 E CB 0.056 29.811 29.700 0.092 0.000 1.172 266 E HN 0.889 nan 8.360 nan 0.000 0.445 267 H N -1.508 117.656 119.070 0.157 0.000 2.984 267 H HA 0.659 5.214 4.556 -0.000 0.000 0.277 267 H C -0.002 175.353 175.328 0.044 0.000 1.502 267 H CA -1.246 54.863 56.048 0.101 0.000 1.195 267 H CB 1.064 30.856 29.762 0.050 0.000 1.866 267 H HN 0.160 nan 8.280 nan 0.000 0.594 268 G N -1.049 107.890 108.800 0.232 0.000 4.917 268 G HA2 0.535 4.495 3.960 -0.000 0.000 0.244 268 G HA3 0.535 4.495 3.960 -0.000 0.000 0.244 268 G C -0.635 174.377 174.900 0.186 0.000 1.072 268 G CA -0.004 45.162 45.100 0.110 0.000 0.850 268 G HN 0.845 nan 8.290 nan 0.000 0.559 269 A N 1.772 124.848 122.820 0.426 0.000 3.150 269 A HA 0.671 4.991 4.320 -0.000 0.000 0.328 269 A C -0.998 176.711 177.584 0.210 0.000 1.104 269 A CA -1.229 50.944 52.037 0.227 0.000 0.937 269 A CB 0.963 20.066 19.000 0.171 0.000 1.073 269 A HN 0.184 nan 8.150 nan 0.000 0.497 270 P HA -0.165 nan 4.420 nan 0.000 0.219 270 P C 1.625 178.921 177.300 -0.006 0.000 1.150 270 P CA 0.517 63.662 63.100 0.075 0.000 0.814 270 P CB 0.283 31.998 31.700 0.026 0.000 0.787 271 L N -0.455 120.723 121.223 -0.075 0.000 2.012 271 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 271 L C 2.188 178.949 176.870 -0.182 0.000 1.073 271 L CA 1.877 56.608 54.840 -0.182 0.000 0.748 271 L CB -0.269 41.594 42.059 -0.328 0.000 0.891 271 L HN -0.153 nan 8.230 nan 0.000 0.431 272 K N -1.695 118.578 120.400 -0.211 0.000 2.352 272 K HA 0.119 4.438 4.320 -0.000 0.000 0.194 272 K C 0.803 177.022 176.600 -0.635 0.000 1.038 272 K CA 0.537 56.583 56.287 -0.402 0.000 1.023 272 K CB 0.279 32.487 32.500 -0.488 0.000 0.840 272 K HN 0.487 nan 8.250 nan 0.000 0.519 273 H N -1.078 117.987 119.070 -0.010 0.000 3.052 273 H HA 0.282 4.838 4.556 -0.000 0.000 0.257 273 H C 0.768 176.145 175.328 0.083 0.000 1.193 273 H CA -0.024 56.032 56.048 0.013 0.000 1.072 273 H CB 1.047 30.755 29.762 -0.089 0.000 1.685 273 H HN 0.072 nan 8.280 nan 0.000 0.630 274 G N 0.388 109.260 108.800 0.120 0.000 2.857 274 G HA2 0.538 4.497 3.960 -0.000 0.000 0.217 274 G HA3 0.538 4.497 3.960 -0.000 0.000 0.217 274 G C -0.582 174.357 174.900 0.065 0.000 1.357 274 G CA -0.668 44.492 45.100 0.101 0.000 1.033 274 G HN 0.140 nan 8.290 nan 0.000 0.571 275 R N -1.207 119.327 120.500 0.056 0.000 2.673 275 R HA 0.494 4.833 4.340 -0.000 0.000 0.281 275 R C -0.965 175.377 176.300 0.071 0.000 0.991 275 R CA -0.603 55.533 56.100 0.060 0.000 0.896 275 R CB 2.213 32.543 30.300 0.049 0.000 1.201 275 R HN 0.349 nan 8.270 nan 0.000 0.457 276 V N 2.971 122.947 119.914 0.104 0.000 2.673 276 V HA 0.381 4.501 4.120 -0.000 0.000 0.303 276 V C 0.936 177.084 176.094 0.089 0.000 1.046 276 V CA 0.976 63.361 62.300 0.142 0.000 1.126 276 V CB 0.938 32.886 31.823 0.208 0.000 0.934 276 V HN 0.977 nan 8.190 nan 0.000 0.487 277 G N 3.860 112.712 108.800 0.086 0.000 2.749 277 G HA2 0.714 4.674 3.960 -0.000 0.000 0.300 277 G HA3 0.714 4.674 3.960 -0.000 0.000 0.300 277 G C -1.534 173.379 174.900 0.021 0.000 1.352 277 G CA -0.798 44.327 45.100 0.043 0.000 0.789 277 G HN 0.545 nan 8.290 nan 0.000 0.509 278 I N 0.860 121.422 120.570 -0.014 0.000 2.439 278 I HA 0.512 4.681 4.170 -0.000 0.000 0.283 278 I C -1.331 174.846 176.117 0.100 0.000 1.023 278 I CA -0.606 60.637 61.300 -0.094 0.000 1.100 278 I CB 1.736 39.539 38.000 -0.329 0.000 1.238 278 I HN 0.554 nan 8.210 nan 0.000 0.445 279 Y N 6.709 127.014 120.300 0.007 0.000 2.641 279 Y HA 0.324 4.874 4.550 -0.000 0.000 0.333 279 Y C -0.221 175.816 175.900 0.228 0.000 1.174 279 Y CA -1.569 56.584 58.100 0.088 0.000 1.057 279 Y CB 1.066 39.555 38.460 0.048 0.000 1.322 279 Y HN 0.447 nan 8.280 nan 0.000 0.457 280 F N 3.636 122.953 119.950 -1.056 0.000 3.090 280 F HA -0.128 4.398 4.527 -0.000 0.000 0.282 280 F C 1.036 176.738 175.800 -0.162 0.000 0.923 280 F CA 2.210 59.790 58.000 -0.700 0.000 0.977 280 F CB -0.950 37.681 39.000 -0.614 0.000 0.954 280 F HN 1.520 nan 8.300 nan 0.000 0.695 281 G N 0.750 109.478 108.800 -0.119 0.000 2.162 281 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.260 281 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.260 281 G C 0.277 175.261 174.900 0.139 0.000 0.976 281 G CA 0.723 45.813 45.100 -0.016 0.000 0.655 281 G HN 1.468 nan 8.290 nan 0.000 0.533 282 M N -2.246 117.444 119.600 0.150 0.000 2.618 282 M HA 0.768 5.248 4.480 -0.000 0.000 0.281 282 M C -0.793 175.577 176.300 0.117 0.000 1.267 282 M CA -1.220 54.212 55.300 0.220 0.000 0.845 282 M CB 1.854 34.564 32.600 0.184 0.000 1.732 282 M HN -0.016 nan 8.290 nan 0.000 0.461 283 K N 1.626 122.124 120.400 0.163 0.000 2.281 283 K HA 0.812 5.132 4.320 -0.000 0.000 0.272 283 K C -1.584 175.207 176.600 0.318 0.000 1.048 283 K CA -0.129 56.229 56.287 0.117 0.000 0.898 283 K CB 1.098 33.692 32.500 0.158 0.000 1.128 283 K HN 0.864 nan 8.250 nan 0.000 0.460 284 A N 4.685 127.668 122.820 0.272 0.000 2.586 284 A HA 0.579 4.899 4.320 -0.000 0.000 0.290 284 A C -2.960 174.730 177.584 0.178 0.000 1.086 284 A CA -1.363 50.842 52.037 0.281 0.000 0.665 284 A CB 1.406 20.524 19.000 0.198 0.000 1.279 284 A HN 0.562 nan 8.150 nan 0.000 0.423 285 P HA 0.430 nan 4.420 nan 0.000 0.271 285 P C -0.797 176.526 177.300 0.039 0.000 1.216 285 P CA 0.462 63.593 63.100 0.052 0.000 0.776 285 P CB 0.618 32.300 31.700 -0.029 0.000 0.881 286 M N 1.551 121.171 119.600 0.034 0.000 2.683 286 M HA 0.422 4.902 4.480 -0.000 0.000 0.274 286 M C -0.251 176.042 176.300 -0.011 0.000 1.272 286 M CA -1.061 54.240 55.300 0.001 0.000 0.833 286 M CB 1.858 34.461 32.600 0.006 0.000 1.708 286 M HN 0.109 nan 8.290 nan 0.000 0.463 287 M N 3.030 122.598 119.600 -0.053 0.000 2.135 287 M HA 0.296 4.776 4.480 -0.000 0.000 0.345 287 M C -0.544 175.706 176.300 -0.084 0.000 1.340 287 M CA 0.341 55.603 55.300 -0.064 0.000 1.162 287 M CB -0.353 32.184 32.600 -0.104 0.000 1.570 287 M HN 0.603 nan 8.290 nan 0.000 0.454 288 Q N 1.333 121.099 119.800 -0.056 0.000 2.418 288 Q HA 0.665 5.004 4.340 -0.000 0.000 0.282 288 Q C -0.545 175.429 176.000 -0.043 0.000 1.044 288 Q CA -1.034 54.730 55.803 -0.066 0.000 0.813 288 Q CB 1.244 29.947 28.738 -0.058 0.000 1.428 288 Q HN 0.600 nan 8.270 nan 0.000 0.402 289 T N -1.759 112.766 114.554 -0.049 0.000 2.726 289 T HA 0.453 4.802 4.350 -0.000 0.000 0.294 289 T C 1.212 175.900 174.700 -0.019 0.000 1.013 289 T CA -0.028 62.052 62.100 -0.033 0.000 0.996 289 T CB 0.833 69.679 68.868 -0.037 0.000 1.016 289 T HN 0.792 nan 8.240 nan 0.000 0.529 290 A N 0.118 122.932 122.820 -0.011 0.000 2.070 290 A HA -0.022 4.297 4.320 -0.000 0.000 0.220 290 A C 1.895 179.475 177.584 -0.006 0.000 1.159 290 A CA 1.381 53.416 52.037 -0.003 0.000 0.656 290 A CB -0.848 18.152 19.000 0.000 0.000 0.800 290 A HN 0.850 nan 8.150 nan 0.000 0.453 291 D N -1.643 118.750 120.400 -0.013 0.000 2.289 291 D HA 0.233 4.873 4.640 -0.000 0.000 0.207 291 D C 1.393 177.682 176.300 -0.017 0.000 0.966 291 D CA 1.357 55.349 54.000 -0.013 0.000 0.868 291 D CB 0.197 40.987 40.800 -0.016 0.000 0.943 291 D HN 0.577 nan 8.370 nan 0.000 0.514 292 G N 0.177 108.962 108.800 -0.025 0.000 2.154 292 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.186 292 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.186 292 G C 0.005 174.871 174.900 -0.057 0.000 1.000 292 G CA -0.485 44.596 45.100 -0.032 0.000 0.664 292 G HN 0.098 nan 8.290 nan 0.000 0.513 293 Q N 0.467 120.227 119.800 -0.067 0.000 2.259 293 Q HA 0.481 4.821 4.340 -0.000 0.000 0.249 293 Q C 0.743 176.659 176.000 -0.140 0.000 0.914 293 Q CA -0.442 55.303 55.803 -0.098 0.000 0.904 293 Q CB 1.425 30.116 28.738 -0.078 0.000 1.213 293 Q HN 0.338 nan 8.270 nan 0.000 0.428 294 I N 2.069 122.504 120.570 -0.224 0.000 2.496 294 I HA 0.120 4.290 4.170 -0.000 0.000 0.285 294 I C 0.844 176.826 176.117 -0.224 0.000 1.080 294 I CA 0.233 61.354 61.300 -0.299 0.000 1.404 294 I CB 0.130 37.764 38.000 -0.609 0.000 1.403 294 I HN 0.498 nan 8.210 nan 0.000 0.539 295 E N 4.526 124.617 120.200 -0.182 0.000 2.281 295 E HA 0.449 4.799 4.350 -0.000 0.000 0.257 295 E C -0.675 175.841 176.600 -0.140 0.000 0.971 295 E CA -0.824 55.493 56.400 -0.138 0.000 0.839 295 E CB 1.435 31.070 29.700 -0.108 0.000 1.238 295 E HN 0.484 nan 8.360 nan 0.000 0.412 296 E N 0.188 120.327 120.200 -0.103 0.000 2.283 296 E HA 0.333 4.682 4.350 -0.000 0.000 0.267 296 E C -0.956 175.596 176.600 -0.079 0.000 1.045 296 E CA -0.481 55.867 56.400 -0.085 0.000 0.884 296 E CB 1.396 31.070 29.700 -0.043 0.000 1.106 296 E HN 0.127 nan 8.360 nan 0.000 0.408 297 S N 1.254 116.910 115.700 -0.073 0.000 2.438 297 S HA 0.176 4.646 4.470 -0.000 0.000 0.293 297 S C -1.221 173.352 174.600 -0.045 0.000 1.141 297 S CA -0.531 57.627 58.200 -0.069 0.000 1.080 297 S CB 0.164 63.322 63.200 -0.071 0.000 0.978 297 S HN 0.383 nan 8.310 nan 0.000 0.479 298 Y N 2.965 123.210 120.300 -0.091 0.000 2.323 298 Y HA 0.652 5.202 4.550 -0.000 0.000 0.331 298 Y C 0.017 175.873 175.900 -0.072 0.000 1.092 298 Y CA -0.224 57.830 58.100 -0.077 0.000 1.150 298 Y CB 1.071 39.480 38.460 -0.084 0.000 1.200 298 Y HN 0.594 nan 8.280 nan 0.000 0.472 299 S N 5.727 120.484 115.700 -1.573 0.000 2.565 299 S HA 0.255 4.725 4.470 -0.000 0.000 0.274 299 S C 0.157 174.208 174.600 -0.915 0.000 1.144 299 S CA -0.675 56.856 58.200 -1.115 0.000 0.849 299 S CB 0.744 63.671 63.200 -0.455 0.000 1.103 299 S HN 0.965 nan 8.310 nan 0.000 0.455 300 I N 2.926 123.226 120.570 -0.450 0.000 2.454 300 I HA 0.003 4.172 4.170 -0.000 0.000 0.254 300 I C 0.799 176.866 176.117 -0.082 0.000 1.156 300 I CA 1.258 62.477 61.300 -0.135 0.000 1.433 300 I CB -0.137 37.859 38.000 -0.008 0.000 1.082 300 I HN 0.698 nan 8.210 nan 0.000 0.432 301 S N 0.474 116.133 115.700 -0.068 0.000 2.475 301 S HA 0.498 4.967 4.470 -0.000 0.000 0.281 301 S C 0.978 175.532 174.600 -0.077 0.000 1.198 301 S CA -0.203 57.982 58.200 -0.026 0.000 1.063 301 S CB 1.725 64.945 63.200 0.032 0.000 0.972 301 S HN 0.303 nan 8.310 nan 0.000 0.486 302 A N 3.781 126.582 122.820 -0.031 0.000 2.015 302 A HA 0.180 4.499 4.320 -0.000 0.000 0.219 302 A C 2.037 179.609 177.584 -0.019 0.000 1.163 302 A CA 1.265 53.287 52.037 -0.024 0.000 0.646 302 A CB -1.278 17.729 19.000 0.010 0.000 0.806 302 A HN 1.092 nan 8.150 nan 0.000 0.448 303 G N -0.758 108.035 108.800 -0.011 0.000 2.534 303 G HA2 0.119 4.079 3.960 -0.000 0.000 0.217 303 G HA3 0.119 4.079 3.960 -0.000 0.000 0.217 303 G C 0.971 175.855 174.900 -0.026 0.000 1.128 303 G CA 0.386 45.485 45.100 -0.001 0.000 0.784 303 G HN 0.439 nan 8.290 nan 0.000 0.542 304 L N 1.748 122.924 121.223 -0.078 0.000 2.912 304 L HA 0.196 4.536 4.340 -0.000 0.000 0.240 304 L C 1.059 177.885 176.870 -0.072 0.000 1.262 304 L CA -0.164 54.614 54.840 -0.104 0.000 1.058 304 L CB 0.356 42.275 42.059 -0.234 0.000 1.383 304 L HN 0.179 nan 8.230 nan 0.000 0.512 305 D N -0.621 119.763 120.400 -0.027 0.000 2.349 305 D HA -0.131 4.508 4.640 -0.000 0.000 0.215 305 D C 0.691 177.016 176.300 0.042 0.000 1.016 305 D CA -0.334 53.657 54.000 -0.015 0.000 0.870 305 D CB 0.031 40.822 40.800 -0.015 0.000 0.917 305 D HN 0.085 nan 8.370 nan 0.000 0.524 306 F N 3.598 123.502 119.950 -0.077 0.000 2.571 306 F HA 0.142 4.668 4.527 -0.000 0.000 0.384 306 F C -1.367 174.404 175.800 -0.048 0.000 1.058 306 F CA -2.415 55.540 58.000 -0.074 0.000 1.200 306 F CB 0.882 39.837 39.000 -0.075 0.000 1.077 306 F HN -0.174 nan 8.300 nan 0.000 0.558 307 P HA -0.055 nan 4.420 nan 0.000 0.239 307 P C 0.099 177.201 177.300 -0.329 0.000 1.184 307 P CA 0.637 63.537 63.100 -0.334 0.000 0.760 307 P CB 0.411 31.937 31.700 -0.290 0.000 0.884 308 S N -1.575 113.825 115.700 -0.501 0.000 3.255 308 S HA 0.665 5.135 4.470 -0.000 0.000 0.305 308 S C -1.222 173.467 174.600 0.147 0.000 1.067 308 S CA -0.577 57.527 58.200 -0.160 0.000 0.966 308 S CB 1.290 64.410 63.200 -0.133 0.000 1.366 308 S HN -0.109 nan 8.310 nan 0.000 0.717 309 V N 0.206 120.273 119.914 0.255 0.000 3.167 309 V HA 0.673 4.793 4.120 -0.000 0.000 0.293 309 V C 0.027 176.241 176.094 0.200 0.000 1.379 309 V CA -0.000 62.431 62.300 0.218 0.000 1.019 309 V CB 1.260 33.087 31.823 0.008 0.000 1.115 309 V HN 1.191 nan 8.190 nan 0.000 0.442 310 G N 5.010 113.911 108.800 0.169 0.000 2.321 310 G HA2 0.298 4.258 3.960 -0.000 0.000 0.237 310 G HA3 0.298 4.258 3.960 -0.000 0.000 0.237 310 G C -1.162 173.754 174.900 0.027 0.000 1.282 310 G CA 0.037 45.205 45.100 0.113 0.000 0.886 310 G HN 0.712 nan 8.290 nan 0.000 0.528 311 P HA -0.182 nan 4.420 nan 0.000 0.220 311 P C 1.385 178.623 177.300 -0.103 0.000 1.148 311 P CA 1.121 64.266 63.100 0.074 0.000 0.803 311 P CB 0.266 32.163 31.700 0.328 0.000 0.782 312 Q N -1.069 118.405 119.800 -0.545 0.000 2.167 312 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 312 Q C 2.271 178.100 176.000 -0.284 0.000 0.970 312 Q CA 1.110 56.454 55.803 -0.765 0.000 0.855 312 Q CB -0.290 27.718 28.738 -1.216 0.000 0.911 312 Q HN 0.352 nan 8.270 nan 0.000 0.438 313 H N -0.643 118.338 119.070 -0.149 0.000 2.363 313 H HA -0.012 4.543 4.556 -0.000 0.000 0.301 313 H C 1.951 177.099 175.328 -0.299 0.000 1.074 313 H CA 1.331 57.316 56.048 -0.106 0.000 1.354 313 H CB -0.134 29.512 29.762 -0.192 0.000 1.397 313 H HN 0.430 nan 8.280 nan 0.000 0.516 314 A N 0.840 123.471 122.820 -0.315 0.000 1.933 314 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 314 A C 2.293 179.627 177.584 -0.417 0.000 1.175 314 A CA 1.570 53.205 52.037 -0.671 0.000 0.628 314 A CB -0.919 17.247 19.000 -1.389 0.000 0.814 314 A HN 0.462 nan 8.150 nan 0.000 0.444 315 Y N 0.438 120.651 120.300 -0.145 0.000 2.163 315 Y HA -0.088 4.462 4.550 -0.000 0.000 0.288 315 Y C 1.911 177.918 175.900 0.178 0.000 1.136 315 Y CA 1.637 59.891 58.100 0.257 0.000 1.147 315 Y CB -0.439 38.257 38.460 0.393 0.000 0.987 315 Y HN 0.193 nan 8.280 nan 0.000 0.509 316 L N 0.658 121.863 121.223 -0.029 0.000 2.127 316 L HA -0.264 4.076 4.340 -0.000 0.000 0.211 316 L C 2.549 179.430 176.870 0.017 0.000 1.089 316 L CA 1.763 56.570 54.840 -0.054 0.000 0.757 316 L CB -0.711 41.441 42.059 0.155 0.000 0.899 316 L HN 0.443 nan 8.230 nan 0.000 0.434 317 N N -0.101 118.661 118.700 0.104 0.000 2.135 317 N HA -0.196 4.544 4.740 -0.000 0.000 0.186 317 N C 2.095 177.627 175.510 0.036 0.000 1.027 317 N CA 1.612 54.746 53.050 0.140 0.000 0.849 317 N CB 0.100 38.604 38.487 0.028 0.000 1.002 317 N HN 0.349 nan 8.380 nan 0.000 0.425 318 S N 1.619 117.332 115.700 0.022 0.000 2.383 318 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 318 S C 2.101 176.700 174.600 -0.001 0.000 1.030 318 S CA 1.378 59.620 58.200 0.070 0.000 1.002 318 S CB -0.904 62.442 63.200 0.244 0.000 0.829 318 S HN 0.586 nan 8.310 nan 0.000 0.467 319 I N -2.420 118.080 120.570 -0.117 0.000 3.793 319 I HA 0.519 4.689 4.170 -0.000 0.000 0.315 319 I C 1.490 177.566 176.117 -0.069 0.000 1.275 319 I CA 0.236 61.467 61.300 -0.116 0.000 1.214 319 I CB -0.686 37.169 38.000 -0.242 0.000 1.018 319 I HN 0.415 nan 8.210 nan 0.000 0.439 320 G N 2.463 111.236 108.800 -0.046 0.000 2.148 320 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.254 320 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.254 320 G C 0.974 175.847 174.900 -0.045 0.000 0.981 320 G CA 0.638 45.722 45.100 -0.028 0.000 0.670 320 G HN 0.518 nan 8.290 nan 0.000 0.528 321 R N 0.664 121.127 120.500 -0.061 0.000 2.090 321 R HA 0.532 4.872 4.340 -0.000 0.000 0.228 321 R C 1.375 177.608 176.300 -0.112 0.000 1.110 321 R CA 2.223 58.281 56.100 -0.070 0.000 0.973 321 R CB -0.246 30.020 30.300 -0.057 0.000 0.869 321 R HN 1.158 nan 8.270 nan 0.000 0.440 322 A N -0.027 122.741 122.820 -0.087 0.000 2.374 322 A HA 0.567 4.887 4.320 -0.000 0.000 0.317 322 A C -1.512 175.957 177.584 -0.192 0.000 1.094 322 A CA -0.878 51.029 52.037 -0.218 0.000 0.765 322 A CB 1.178 20.070 19.000 -0.180 0.000 1.268 322 A HN 0.272 nan 8.150 nan 0.000 0.438 323 D N 0.356 120.525 120.400 -0.384 0.000 2.248 323 D HA 0.536 5.176 4.640 -0.000 0.000 0.246 323 D C -1.505 174.480 176.300 -0.524 0.000 1.027 323 D CA 0.431 54.275 54.000 -0.260 0.000 0.853 323 D CB 1.510 42.212 40.800 -0.163 0.000 1.243 323 D HN 0.417 nan 8.370 nan 0.000 0.462 324 Y N -0.029 120.235 120.300 -0.061 0.000 2.409 324 Y HA 0.453 5.003 4.550 -0.000 0.000 0.343 324 Y C 0.515 176.351 175.900 -0.106 0.000 0.973 324 Y CA -0.878 57.176 58.100 -0.076 0.000 1.064 324 Y CB 1.892 40.314 38.460 -0.063 0.000 1.207 324 Y HN 0.149 nan 8.280 nan 0.000 0.452 325 V N -1.133 118.761 119.914 -0.033 0.000 3.105 325 V HA 0.958 5.078 4.120 -0.000 0.000 0.311 325 V C -0.614 175.472 176.094 -0.014 0.000 1.287 325 V CA -1.039 61.217 62.300 -0.074 0.000 1.066 325 V CB 1.697 33.341 31.823 -0.298 0.000 1.105 325 V HN 0.761 nan 8.190 nan 0.000 0.462 326 S N 0.496 116.212 115.700 0.027 0.000 2.599 326 S HA 0.880 5.349 4.470 -0.000 0.000 0.287 326 S C -1.213 173.446 174.600 0.098 0.000 1.105 326 S CA -0.725 57.517 58.200 0.071 0.000 0.899 326 S CB 1.988 65.237 63.200 0.081 0.000 1.100 326 S HN 0.890 nan 8.310 nan 0.000 0.482 327 I N 2.523 123.183 120.570 0.151 0.000 2.533 327 I HA 0.388 4.557 4.170 -0.000 0.000 0.290 327 I C 0.659 176.864 176.117 0.146 0.000 1.056 327 I CA -0.169 61.219 61.300 0.147 0.000 1.057 327 I CB 2.138 40.231 38.000 0.155 0.000 1.240 327 I HN 1.077 nan 8.210 nan 0.000 0.423 328 T N 0.655 115.251 114.554 0.070 0.000 2.816 328 T HA 0.200 4.550 4.350 -0.000 0.000 0.282 328 T C 0.887 175.591 174.700 0.006 0.000 0.993 328 T CA -0.397 61.744 62.100 0.069 0.000 0.994 328 T CB 1.225 70.134 68.868 0.069 0.000 1.025 328 T HN 0.445 nan 8.240 nan 0.000 0.529 329 D N 0.608 121.038 120.400 0.051 0.000 2.116 329 D HA -0.111 4.529 4.640 -0.000 0.000 0.193 329 D C 1.723 178.011 176.300 -0.019 0.000 0.998 329 D CA 1.453 55.464 54.000 0.018 0.000 0.836 329 D CB -0.343 40.508 40.800 0.086 0.000 0.951 329 D HN 0.623 nan 8.370 nan 0.000 0.449 330 D N 0.351 120.766 120.400 0.024 0.000 2.144 330 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 330 D C 1.942 178.235 176.300 -0.012 0.000 0.984 330 D CA 0.678 54.687 54.000 0.014 0.000 0.834 330 D CB -0.194 40.628 40.800 0.037 0.000 0.955 330 D HN 0.414 nan 8.370 nan 0.000 0.465 331 E N 0.474 120.658 120.200 -0.026 0.000 2.106 331 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 331 E C 2.081 178.635 176.600 -0.076 0.000 0.984 331 E CA 0.860 57.240 56.400 -0.032 0.000 0.806 331 E CB 0.012 29.703 29.700 -0.015 0.000 0.750 331 E HN 0.182 nan 8.360 nan 0.000 0.458 332 A N 1.167 123.873 122.820 -0.190 0.000 1.898 332 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 332 A C 2.176 179.717 177.584 -0.072 0.000 1.181 332 A CA 0.916 52.790 52.037 -0.271 0.000 0.620 332 A CB -0.579 17.992 19.000 -0.716 0.000 0.819 332 A HN 0.123 nan 8.150 nan 0.000 0.442 333 L N -0.594 120.593 121.223 -0.060 0.000 2.046 333 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 333 L C 2.774 179.686 176.870 0.071 0.000 1.077 333 L CA 1.659 56.492 54.840 -0.013 0.000 0.747 333 L CB -0.447 41.587 42.059 -0.040 0.000 0.896 333 L HN 0.501 nan 8.230 nan 0.000 0.432 334 E N 0.679 120.905 120.200 0.043 0.000 2.077 334 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 334 E C 2.137 178.787 176.600 0.083 0.000 0.989 334 E CA 1.467 57.902 56.400 0.059 0.000 0.800 334 E CB 0.094 29.813 29.700 0.032 0.000 0.746 334 E HN 0.432 nan 8.360 nan 0.000 0.452 335 A N 0.569 123.430 122.820 0.069 0.000 1.933 335 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 335 A C 2.086 179.734 177.584 0.106 0.000 1.175 335 A CA 1.264 53.341 52.037 0.068 0.000 0.628 335 A CB -0.918 18.108 19.000 0.043 0.000 0.814 335 A HN 0.420 nan 8.150 nan 0.000 0.444 336 F N 0.912 120.854 119.950 -0.012 0.000 2.069 336 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 336 F C 2.175 177.973 175.800 -0.003 0.000 1.113 336 F CA 2.245 60.242 58.000 -0.005 0.000 1.214 336 F CB -0.193 38.802 39.000 -0.008 0.000 0.978 336 F HN 0.115 nan 8.300 nan 0.000 0.474 337 K N -0.607 119.989 120.400 0.327 0.000 2.057 337 K HA -0.134 4.185 4.320 -0.000 0.000 0.207 337 K C 2.010 178.635 176.600 0.042 0.000 1.049 337 K CA 1.880 58.276 56.287 0.181 0.000 0.931 337 K CB -0.628 31.967 32.500 0.159 0.000 0.714 337 K HN 0.271 nan 8.250 nan 0.000 0.440 338 T N 1.943 116.540 114.554 0.071 0.000 2.746 338 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 338 T C 1.767 176.514 174.700 0.079 0.000 1.039 338 T CA 0.954 63.128 62.100 0.122 0.000 1.142 338 T CB -0.169 68.777 68.868 0.130 0.000 0.866 338 T HN 0.065 nan 8.240 nan 0.000 0.444 339 L N 0.639 121.855 121.223 -0.012 0.000 2.093 339 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 339 L C 2.523 179.325 176.870 -0.114 0.000 1.085 339 L CA 1.456 56.262 54.840 -0.056 0.000 0.755 339 L CB -0.718 41.280 42.059 -0.103 0.000 0.904 339 L HN 0.322 nan 8.230 nan 0.000 0.435 340 C N -0.679 118.503 119.300 -0.197 0.000 2.413 340 C HA -0.143 4.317 4.460 -0.000 0.000 0.277 340 C C 2.906 177.804 174.990 -0.154 0.000 1.228 340 C CA 0.882 59.777 59.018 -0.205 0.000 1.731 340 C CB -1.043 26.559 27.740 -0.231 0.000 2.042 340 C HN 0.513 nan 8.230 nan 0.000 0.468 341 R N -0.112 120.278 120.500 -0.183 0.000 2.115 341 R HA -0.047 4.293 4.340 -0.000 0.000 0.226 341 R C 1.763 177.826 176.300 -0.396 0.000 1.100 341 R CA 1.363 57.282 56.100 -0.302 0.000 0.980 341 R CB -0.439 29.617 30.300 -0.407 0.000 0.875 341 R HN 0.667 nan 8.270 nan 0.000 0.445 342 H N -1.087 117.955 119.070 -0.047 0.000 2.654 342 H HA 0.197 4.753 4.556 -0.000 0.000 0.264 342 H C 0.683 175.981 175.328 -0.050 0.000 0.954 342 H CA 0.276 56.298 56.048 -0.044 0.000 1.199 342 H CB 1.008 30.745 29.762 -0.041 0.000 1.446 342 H HN 0.155 nan 8.280 nan 0.000 0.516 343 E N -0.372 119.844 120.200 0.026 0.000 2.606 343 E HA 0.150 4.499 4.350 -0.000 0.000 0.224 343 E C 1.085 177.663 176.600 -0.036 0.000 0.930 343 E CA 0.405 56.801 56.400 -0.007 0.000 1.125 343 E CB 1.237 30.928 29.700 -0.015 0.000 1.123 343 E HN 0.444 nan 8.360 nan 0.000 0.522 344 G N 2.285 111.050 108.800 -0.058 0.000 2.198 344 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 344 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 344 G C 0.192 175.046 174.900 -0.075 0.000 1.025 344 G CA 0.563 45.623 45.100 -0.067 0.000 0.769 344 G HN 0.245 nan 8.290 nan 0.000 0.507 345 I N 0.289 120.801 120.570 -0.097 0.000 2.436 345 I HA 0.439 4.609 4.170 -0.000 0.000 0.289 345 I C 0.373 176.379 176.117 -0.185 0.000 1.010 345 I CA -1.096 60.140 61.300 -0.106 0.000 1.098 345 I CB 1.820 39.774 38.000 -0.077 0.000 1.266 345 I HN -0.070 nan 8.210 nan 0.000 0.434 346 I N 8.332 128.786 120.570 -0.194 0.000 2.291 346 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 346 I C -2.158 173.812 176.117 -0.246 0.000 1.050 346 I CA -1.676 59.427 61.300 -0.330 0.000 1.245 346 I CB 0.860 38.730 38.000 -0.216 0.000 1.405 346 I HN 0.240 nan 8.210 nan 0.000 0.478 347 P HA 0.275 nan 4.420 nan 0.000 0.282 347 P C -0.510 176.846 177.300 0.094 0.000 1.259 347 P CA -0.403 62.645 63.100 -0.086 0.000 0.826 347 P CB 1.527 33.184 31.700 -0.072 0.000 1.064 348 A N 2.415 125.315 122.820 0.134 0.000 2.425 348 A HA 0.121 4.441 4.320 -0.000 0.000 0.242 348 A C 1.658 179.394 177.584 0.253 0.000 1.077 348 A CA -0.293 51.858 52.037 0.190 0.000 0.781 348 A CB -0.627 18.452 19.000 0.132 0.000 1.020 348 A HN 0.646 nan 8.150 nan 0.000 0.494 349 L N 0.342 121.709 121.223 0.240 0.000 2.275 349 L HA -0.157 4.183 4.340 -0.000 0.000 0.215 349 L C 2.199 179.230 176.870 0.270 0.000 1.119 349 L CA 1.221 56.193 54.840 0.221 0.000 0.790 349 L CB -0.368 41.748 42.059 0.095 0.000 0.919 349 L HN 0.835 nan 8.230 nan 0.000 0.443 350 E N -0.109 120.203 120.200 0.185 0.000 2.015 350 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 350 E C 2.293 179.002 176.600 0.180 0.000 0.991 350 E CA 1.598 58.076 56.400 0.130 0.000 0.802 350 E CB -0.308 29.425 29.700 0.056 0.000 0.759 350 E HN 0.254 nan 8.360 nan 0.000 0.447 351 S N 0.571 116.354 115.700 0.139 0.000 2.400 351 S HA -0.157 4.312 4.470 -0.000 0.000 0.232 351 S C 2.047 176.732 174.600 0.141 0.000 1.025 351 S CA 1.118 59.385 58.200 0.111 0.000 0.993 351 S CB -0.354 62.896 63.200 0.084 0.000 0.808 351 S HN 0.105 nan 8.310 nan 0.000 0.478 352 S N 0.865 116.674 115.700 0.181 0.000 2.440 352 S HA -0.131 4.339 4.470 -0.000 0.000 0.238 352 S C 1.536 176.190 174.600 0.089 0.000 1.010 352 S CA 1.143 59.428 58.200 0.141 0.000 0.972 352 S CB -0.338 62.974 63.200 0.186 0.000 0.774 352 S HN 0.609 nan 8.310 nan 0.000 0.501 353 H N 1.221 120.330 119.070 0.064 0.000 2.357 353 H HA 0.167 4.723 4.556 -0.000 0.000 0.301 353 H C 2.314 177.684 175.328 0.070 0.000 1.082 353 H CA 1.268 57.349 56.048 0.057 0.000 1.342 353 H CB -0.424 29.357 29.762 0.031 0.000 1.389 353 H HN 0.404 nan 8.280 nan 0.000 0.511 354 A N 0.560 123.489 122.820 0.182 0.000 1.898 354 A HA -0.113 4.206 4.320 -0.000 0.000 0.216 354 A C 2.243 179.899 177.584 0.120 0.000 1.181 354 A CA 1.398 53.514 52.037 0.132 0.000 0.620 354 A CB -0.730 18.320 19.000 0.085 0.000 0.819 354 A HN 0.342 nan 8.150 nan 0.000 0.442 355 L N -0.105 121.172 121.223 0.090 0.000 2.046 355 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 355 L C 2.636 179.535 176.870 0.048 0.000 1.077 355 L CA 2.172 57.047 54.840 0.058 0.000 0.747 355 L CB -0.835 41.249 42.059 0.042 0.000 0.896 355 L HN 0.341 nan 8.230 nan 0.000 0.432 356 A N -1.374 121.479 122.820 0.055 0.000 1.940 356 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 356 A C 2.292 179.905 177.584 0.048 0.000 1.176 356 A CA 1.941 53.999 52.037 0.035 0.000 0.631 356 A CB -1.046 17.959 19.000 0.008 0.000 0.814 356 A HN 0.725 nan 8.150 nan 0.000 0.446 357 H N -0.332 118.750 119.070 0.020 0.000 2.395 357 H HA 0.161 4.717 4.556 -0.000 0.000 0.299 357 H C 2.161 177.492 175.328 0.006 0.000 1.070 357 H CA 1.510 57.569 56.048 0.017 0.000 1.356 357 H CB -0.213 29.565 29.762 0.028 0.000 1.401 357 H HN 0.388 nan 8.280 nan 0.000 0.524 358 A N 0.559 123.360 122.820 -0.033 0.000 1.902 358 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 358 A C 2.448 179.966 177.584 -0.109 0.000 1.181 358 A CA 1.470 53.463 52.037 -0.073 0.000 0.623 358 A CB -0.856 18.142 19.000 -0.003 0.000 0.818 358 A HN 0.473 nan 8.150 nan 0.000 0.443 359 L N -0.733 120.444 121.223 -0.077 0.000 2.083 359 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 359 L C 2.625 179.434 176.870 -0.101 0.000 1.083 359 L CA 1.879 56.675 54.840 -0.072 0.000 0.752 359 L CB -0.410 41.624 42.059 -0.041 0.000 0.899 359 L HN 0.483 nan 8.230 nan 0.000 0.433 360 K N 0.435 120.747 120.400 -0.146 0.000 2.057 360 K HA -0.163 4.156 4.320 -0.000 0.000 0.206 360 K C 2.208 178.695 176.600 -0.188 0.000 1.050 360 K CA 1.298 57.489 56.287 -0.159 0.000 0.935 360 K CB -0.032 32.356 32.500 -0.186 0.000 0.715 360 K HN 0.162 nan 8.250 nan 0.000 0.439 361 M N 0.469 119.901 119.600 -0.280 0.000 2.108 361 M HA -0.207 4.272 4.480 -0.000 0.000 0.261 361 M C 2.430 178.661 176.300 -0.116 0.000 1.066 361 M CA 1.761 56.939 55.300 -0.204 0.000 1.107 361 M CB -0.233 32.242 32.600 -0.210 0.000 1.356 361 M HN 0.341 nan 8.290 nan 0.000 0.406 362 M N 0.132 119.669 119.600 -0.104 0.000 2.077 362 M HA -0.190 4.290 4.480 -0.000 0.000 0.261 362 M C 2.133 178.394 176.300 -0.065 0.000 1.070 362 M CA 1.840 57.096 55.300 -0.074 0.000 1.125 362 M CB -0.123 32.434 32.600 -0.070 0.000 1.339 362 M HN 0.065 nan 8.290 nan 0.000 0.409 363 R N 0.116 120.576 120.500 -0.067 0.000 2.120 363 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 363 R C 1.991 178.263 176.300 -0.046 0.000 1.123 363 R CA 1.761 57.829 56.100 -0.054 0.000 0.975 363 R CB -0.313 29.958 30.300 -0.050 0.000 0.866 363 R HN 0.581 nan 8.270 nan 0.000 0.446 364 E N 0.361 120.530 120.200 -0.052 0.000 2.150 364 E HA -0.131 4.218 4.350 -0.000 0.000 0.193 364 E C 0.232 176.812 176.600 -0.033 0.000 0.985 364 E CA 0.830 57.206 56.400 -0.039 0.000 0.814 364 E CB 0.258 29.932 29.700 -0.042 0.000 0.752 364 E HN 0.369 nan 8.360 nan 0.000 0.466 365 Q N -0.472 119.305 119.800 -0.038 0.000 3.300 365 Q HA 0.143 4.483 4.340 -0.000 0.000 0.271 365 Q C -2.285 173.695 176.000 -0.033 0.000 0.926 365 Q CA -1.333 54.452 55.803 -0.031 0.000 0.788 365 Q CB 1.532 30.252 28.738 -0.029 0.000 1.385 365 Q HN 0.017 nan 8.270 nan 0.000 0.424 366 P HA -0.202 nan 4.420 nan 0.000 0.217 366 P C 0.587 177.870 177.300 -0.029 0.000 1.148 366 P CA 1.293 64.373 63.100 -0.033 0.000 0.828 366 P CB 0.388 32.069 31.700 -0.031 0.000 0.783 367 E N -0.887 119.299 120.200 -0.024 0.000 2.444 367 E HA 0.054 4.403 4.350 -0.000 0.000 0.191 367 E C 0.471 177.059 176.600 -0.019 0.000 1.041 367 E CA -0.014 56.374 56.400 -0.021 0.000 0.883 367 E CB -0.122 29.568 29.700 -0.017 0.000 1.024 367 E HN 0.334 nan 8.360 nan 0.000 0.470 368 K N 2.001 122.388 120.400 -0.022 0.000 2.276 368 K HA 0.075 4.395 4.320 -0.000 0.000 0.285 368 K C -0.159 176.428 176.600 -0.020 0.000 1.062 368 K CA -0.188 56.087 56.287 -0.020 0.000 0.918 368 K CB 0.669 33.155 32.500 -0.023 0.000 1.055 368 K HN -0.151 nan 8.250 nan 0.000 0.477 369 E N 4.667 124.857 120.200 -0.016 0.000 2.217 369 E HA -0.022 4.328 4.350 -0.000 0.000 0.279 369 E C -1.135 175.457 176.600 -0.012 0.000 1.068 369 E CA -0.068 56.324 56.400 -0.012 0.000 0.882 369 E CB 0.553 30.248 29.700 -0.008 0.000 1.039 369 E HN 0.609 nan 8.360 nan 0.000 0.418 370 Q N 3.592 123.385 119.800 -0.012 0.000 2.320 370 Q HA 0.365 4.704 4.340 -0.000 0.000 0.272 370 Q C -1.706 174.294 176.000 0.001 0.000 1.023 370 Q CA -1.051 54.745 55.803 -0.011 0.000 0.855 370 Q CB 1.187 29.913 28.738 -0.021 0.000 1.367 370 Q HN 0.420 nan 8.270 nan 0.000 0.406 371 L N 3.568 124.796 121.223 0.009 0.000 2.276 371 L HA 0.548 4.888 4.340 -0.000 0.000 0.286 371 L C -1.761 175.123 176.870 0.024 0.000 1.024 371 L CA -0.366 54.498 54.840 0.040 0.000 0.826 371 L CB 1.001 43.087 42.059 0.044 0.000 1.211 371 L HN 0.731 nan 8.230 nan 0.000 0.422 372 L N 5.501 126.753 121.223 0.048 0.000 2.342 372 L HA 0.742 5.082 4.340 -0.000 0.000 0.271 372 L C -0.895 176.020 176.870 0.075 0.000 1.008 372 L CA -1.087 53.770 54.840 0.028 0.000 0.818 372 L CB 2.202 44.267 42.059 0.011 0.000 1.296 372 L HN 0.222 nan 8.230 nan 0.000 0.427 373 V N 2.764 122.699 119.914 0.035 0.000 2.531 373 V HA 0.424 4.544 4.120 -0.000 0.000 0.301 373 V C -0.248 175.878 176.094 0.055 0.000 1.034 373 V CA -0.615 61.726 62.300 0.067 0.000 0.865 373 V CB 2.378 34.213 31.823 0.020 0.000 0.995 373 V HN 0.426 nan 8.190 nan 0.000 0.424 374 V N 4.336 124.293 119.914 0.071 0.000 2.483 374 V HA 0.357 4.477 4.120 -0.000 0.000 0.295 374 V C 0.323 176.453 176.094 0.061 0.000 1.035 374 V CA -0.643 61.694 62.300 0.063 0.000 0.896 374 V CB 1.801 33.657 31.823 0.055 0.000 0.986 374 V HN 0.922 nan 8.190 nan 0.000 0.447 375 N N 3.672 122.401 118.700 0.048 0.000 2.401 375 N HA 0.208 4.948 4.740 -0.000 0.000 0.255 375 N C -0.700 174.823 175.510 0.021 0.000 1.110 375 N CA -0.698 52.370 53.050 0.030 0.000 0.949 375 N CB 0.706 39.188 38.487 -0.009 0.000 1.110 375 N HN 0.490 nan 8.380 nan 0.000 0.490 376 L N 4.783 126.026 121.223 0.035 0.000 2.387 376 L HA 0.097 4.437 4.340 -0.000 0.000 0.267 376 L C 1.626 178.522 176.870 0.043 0.000 1.197 376 L CA 0.148 55.010 54.840 0.037 0.000 1.070 376 L CB 0.089 42.169 42.059 0.036 0.000 1.349 376 L HN 0.604 nan 8.230 nan 0.000 0.422 377 S N 1.128 116.845 115.700 0.028 0.000 2.420 377 S HA 0.085 4.554 4.470 -0.000 0.000 0.237 377 S C 0.900 175.601 174.600 0.168 0.000 1.023 377 S CA 0.583 58.818 58.200 0.059 0.000 0.991 377 S CB -0.336 62.834 63.200 -0.050 0.000 0.792 377 S HN 0.675 nan 8.310 nan 0.000 0.488 378 G N 0.508 109.375 108.800 0.112 0.000 2.576 378 G HA2 0.548 4.508 3.960 -0.000 0.000 0.290 378 G HA3 0.548 4.508 3.960 -0.000 0.000 0.290 378 G C -1.366 173.575 174.900 0.068 0.000 1.442 378 G CA -1.291 43.868 45.100 0.099 0.000 0.792 378 G HN 0.480 nan 8.290 nan 0.000 0.491 379 R N -0.915 119.616 120.500 0.051 0.000 2.528 379 R HA 0.639 4.979 4.340 -0.000 0.000 0.271 379 R C 0.677 177.016 176.300 0.065 0.000 1.056 379 R CA -0.135 55.986 56.100 0.035 0.000 1.117 379 R CB 1.390 31.699 30.300 0.015 0.000 1.085 379 R HN 0.687 nan 8.270 nan 0.000 0.530 380 G N 0.343 109.186 108.800 0.072 0.000 3.605 380 G HA2 -0.025 3.934 3.960 -0.000 0.000 0.277 380 G HA3 -0.025 3.934 3.960 -0.000 0.000 0.277 380 G C 0.244 175.231 174.900 0.144 0.000 1.093 380 G CA -0.336 44.869 45.100 0.175 0.000 0.821 380 G HN 0.685 nan 8.290 nan 0.000 0.532 381 D N 1.823 122.259 120.400 0.059 0.000 2.182 381 D HA -0.144 4.496 4.640 -0.000 0.000 0.201 381 D C 2.399 178.697 176.300 -0.004 0.000 0.986 381 D CA 1.061 55.067 54.000 0.010 0.000 0.847 381 D CB 0.153 40.953 40.800 -0.000 0.000 0.942 381 D HN 0.619 nan 8.370 nan 0.000 0.467 382 K N 0.494 120.925 120.400 0.052 0.000 2.362 382 K HA -0.082 4.237 4.320 -0.000 0.000 0.200 382 K C 0.793 177.446 176.600 0.088 0.000 1.046 382 K CA 1.058 57.396 56.287 0.084 0.000 0.952 382 K CB 0.214 32.767 32.500 0.089 0.000 0.753 382 K HN -0.041 nan 8.250 nan 0.000 0.466 383 D N 0.783 121.224 120.400 0.068 0.000 2.369 383 D HA 0.075 4.715 4.640 -0.000 0.000 0.211 383 D C 1.671 177.937 176.300 -0.057 0.000 1.077 383 D CA -0.020 53.996 54.000 0.028 0.000 0.842 383 D CB 0.300 41.113 40.800 0.022 0.000 0.947 383 D HN 0.108 nan 8.370 nan 0.000 0.509 384 I N 0.893 121.396 120.570 -0.112 0.000 2.145 384 I HA -0.282 3.887 4.170 -0.000 0.000 0.244 384 I C 2.078 178.062 176.117 -0.222 0.000 1.075 384 I CA 1.309 62.482 61.300 -0.212 0.000 1.332 384 I CB -1.094 36.643 38.000 -0.439 0.000 1.033 384 I HN -0.043 nan 8.210 nan 0.000 0.410 385 F N 1.132 121.103 119.950 0.035 0.000 2.146 385 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 385 F C 2.757 178.588 175.800 0.051 0.000 1.096 385 F CA 1.439 59.454 58.000 0.025 0.000 1.275 385 F CB -1.768 37.231 39.000 -0.003 0.000 1.008 385 F HN 0.003 nan 8.300 nan 0.000 0.480 386 T N 0.017 114.676 114.554 0.175 0.000 2.708 386 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 386 T C 2.268 176.975 174.700 0.011 0.000 1.037 386 T CA 1.589 63.739 62.100 0.083 0.000 1.146 386 T CB -0.609 68.277 68.868 0.030 0.000 0.865 386 T HN 0.041 nan 8.240 nan 0.000 0.435 387 V N 1.320 121.179 119.914 -0.093 0.000 2.407 387 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 387 V C 2.360 178.438 176.094 -0.027 0.000 1.055 387 V CA 1.670 63.867 62.300 -0.172 0.000 1.049 387 V CB -0.753 30.819 31.823 -0.418 0.000 0.662 387 V HN 0.625 nan 8.190 nan 0.000 0.455 388 H N 0.867 119.917 119.070 -0.034 0.000 2.270 388 H HA -0.188 4.368 4.556 -0.000 0.000 0.299 388 H C 2.123 177.467 175.328 0.028 0.000 1.077 388 H CA 2.369 58.426 56.048 0.014 0.000 1.294 388 H CB -0.206 29.589 29.762 0.054 0.000 1.371 388 H HN 0.412 nan 8.280 nan 0.000 0.491 389 D N 0.449 120.984 120.400 0.224 0.000 2.158 389 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 389 D C 2.490 178.803 176.300 0.022 0.000 0.995 389 D CA 1.398 55.482 54.000 0.140 0.000 0.846 389 D CB -0.218 40.670 40.800 0.146 0.000 0.941 389 D HN 0.452 nan 8.370 nan 0.000 0.456 390 I N -0.005 120.568 120.570 0.006 0.000 2.133 390 I HA -0.211 3.959 4.170 -0.000 0.000 0.238 390 I C 2.296 178.387 176.117 -0.043 0.000 1.074 390 I CA 0.744 62.037 61.300 -0.012 0.000 1.342 390 I CB -0.259 37.730 38.000 -0.017 0.000 1.053 390 I HN 0.003 nan 8.210 nan 0.000 0.404 391 L N 1.074 122.253 121.223 -0.073 0.000 2.079 391 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 391 L C 3.122 179.925 176.870 -0.111 0.000 1.081 391 L CA 1.879 56.669 54.840 -0.082 0.000 0.752 391 L CB -1.054 40.953 42.059 -0.086 0.000 0.896 391 L HN 0.279 nan 8.230 nan 0.000 0.433 392 K N 0.356 120.645 120.400 -0.185 0.000 2.147 392 K HA -0.008 4.312 4.320 -0.000 0.000 0.205 392 K C 2.143 178.695 176.600 -0.079 0.000 1.049 392 K CA 1.406 57.586 56.287 -0.179 0.000 0.936 392 K CB -1.090 31.242 32.500 -0.280 0.000 0.722 392 K HN 0.448 nan 8.250 nan 0.000 0.446 393 A N -0.277 122.511 122.820 -0.053 0.000 2.066 393 A HA 0.440 4.760 4.320 -0.000 0.000 0.218 393 A C 1.537 179.108 177.584 -0.022 0.000 1.157 393 A CA 1.922 53.945 52.037 -0.023 0.000 0.670 393 A CB -0.307 18.689 19.000 -0.007 0.000 0.804 393 A HN 1.159 nan 8.150 nan 0.000 0.453 394 R N 0.000 120.483 120.500 -0.028 0.000 2.786 394 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 394 R CA 0.000 nan 56.100 nan 0.000 0.921 394 R CB 0.000 nan 30.300 nan 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535