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 1a50_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 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 68.849 68.868 -0.032 0.000 0.612 3 T N -0.671 113.865 114.554 -0.031 0.000 2.930 3 T HA 0.695 5.044 4.350 -0.001 0.000 0.290 3 T C 1.054 175.751 174.700 -0.005 0.000 1.052 3 T CA -1.159 60.938 62.100 -0.005 0.000 1.017 3 T CB 1.399 70.268 68.868 0.002 0.000 1.137 3 T HN 0.588 nan 8.240 nan 0.000 0.511 4 L N -0.439 120.800 121.223 0.027 0.000 2.209 4 L HA 0.240 4.580 4.340 -0.001 0.000 0.207 4 L C 0.071 176.953 176.870 0.020 0.000 1.094 4 L CA 0.562 55.413 54.840 0.018 0.000 0.790 4 L CB -0.228 41.845 42.059 0.023 0.000 0.932 4 L HN 0.353 nan 8.230 nan 0.000 0.447 5 L N -0.721 120.538 121.223 0.060 0.000 2.319 5 L HA 0.324 4.663 4.340 -0.001 0.000 0.267 5 L C 0.034 176.803 176.870 -0.167 0.000 1.011 5 L CA -0.620 54.236 54.840 0.026 0.000 0.818 5 L CB 0.800 42.968 42.059 0.181 0.000 1.316 5 L HN -0.091 nan 8.230 nan 0.000 0.432 6 N N 2.561 121.125 118.700 -0.228 0.000 2.452 6 N HA 0.157 4.897 4.740 -0.001 0.000 0.266 6 N C -1.975 173.140 175.510 -0.659 0.000 1.175 6 N CA -1.188 51.652 53.050 -0.350 0.000 0.945 6 N CB 1.253 39.574 38.487 -0.276 0.000 1.063 6 N HN 0.285 nan 8.380 nan 0.000 0.472 7 P HA 0.069 nan 4.420 nan 0.000 0.241 7 P C -0.787 176.115 177.300 -0.663 0.000 1.191 7 P CA 0.786 63.303 63.100 -0.971 0.000 0.771 7 P CB 0.049 31.306 31.700 -0.739 0.000 0.929 8 Y N -1.066 118.940 120.300 -0.489 0.000 2.468 8 Y HA 0.497 5.047 4.550 -0.001 0.000 0.342 8 Y C -0.056 175.482 175.900 -0.603 0.000 1.021 8 Y CA -0.956 56.931 58.100 -0.354 0.000 1.079 8 Y CB 1.320 39.657 38.460 -0.204 0.000 1.226 8 Y HN -0.311 nan 8.280 nan 0.000 0.460 9 F N 2.105 122.073 119.950 0.029 0.000 2.359 9 F HA 0.524 5.051 4.527 -0.000 0.000 0.369 9 F C 0.870 176.486 175.800 -0.307 0.000 1.084 9 F CA -0.336 57.474 58.000 -0.316 0.000 1.096 9 F CB 0.866 39.786 39.000 -0.134 0.000 1.335 9 F HN 0.778 nan 8.300 nan 0.000 0.457 10 G N 3.067 111.668 108.800 -0.331 0.000 2.561 10 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.289 10 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.289 10 G C 1.100 175.975 174.900 -0.042 0.000 1.169 10 G CA 0.575 45.658 45.100 -0.028 0.000 0.980 10 G HN 0.715 nan 8.290 nan 0.000 0.550 11 E N 0.204 120.295 120.200 -0.181 0.000 2.479 11 E HA 0.343 4.692 4.350 -0.001 0.000 0.193 11 E C 0.196 176.683 176.600 -0.188 0.000 1.049 11 E CA -0.131 56.067 56.400 -0.336 0.000 0.870 11 E CB 0.042 29.436 29.700 -0.510 0.000 0.944 11 E HN 0.373 nan 8.360 nan 0.000 0.492 12 F N 0.858 121.031 119.950 0.372 0.000 2.399 12 F HA 0.621 5.148 4.527 -0.000 0.000 0.334 12 F C 1.235 177.263 175.800 0.379 0.000 1.097 12 F CA 0.327 58.550 58.000 0.371 0.000 1.076 12 F CB 1.851 41.025 39.000 0.290 0.000 1.162 12 F HN 0.130 nan 8.300 nan 0.000 0.495 13 G N 0.459 109.491 108.800 0.387 0.000 2.348 13 G HA2 0.452 4.412 3.960 -0.001 0.000 0.199 13 G HA3 0.452 4.412 3.960 -0.001 0.000 0.199 13 G C -0.107 174.624 174.900 -0.281 0.000 1.235 13 G CA -0.027 45.106 45.100 0.055 0.000 1.264 13 G HN 1.852 nan 8.290 nan 0.000 0.543 14 G N -1.134 107.115 108.800 -0.918 0.000 2.660 14 G HA2 0.347 4.306 3.960 -0.001 0.000 0.247 14 G HA3 0.347 4.306 3.960 -0.001 0.000 0.247 14 G C -0.123 174.588 174.900 -0.316 0.000 1.328 14 G CA 0.479 45.063 45.100 -0.860 0.000 0.884 14 G HN 1.656 nan 8.290 nan 0.000 0.531 15 M N -0.024 119.355 119.600 -0.369 0.000 2.353 15 M HA 0.321 4.801 4.480 -0.001 0.000 0.218 15 M C -1.204 174.941 176.300 -0.258 0.000 1.044 15 M CA -0.132 55.052 55.300 -0.192 0.000 0.615 15 M CB 1.412 33.926 32.600 -0.142 0.000 1.531 15 M HN 0.415 nan 8.290 nan 0.000 0.378 16 Y N 1.838 122.124 120.300 -0.023 0.000 2.767 16 Y HA 0.385 4.935 4.550 -0.000 0.000 0.354 16 Y C 0.460 176.355 175.900 -0.008 0.000 1.292 16 Y CA -0.755 57.347 58.100 0.002 0.000 1.749 16 Y CB -0.046 38.433 38.460 0.031 0.000 1.841 16 Y HN 0.364 nan 8.280 nan 0.000 0.454 17 V N -1.567 118.377 119.914 0.051 0.000 2.960 17 V HA 0.741 4.861 4.120 -0.001 0.000 0.315 17 V C -2.519 173.574 176.094 -0.001 0.000 1.087 17 V CA -3.348 58.969 62.300 0.028 0.000 0.982 17 V CB 1.512 33.336 31.823 0.002 0.000 1.039 17 V HN 0.091 nan 8.190 nan 0.000 0.437 18 P HA 0.103 nan 4.420 nan 0.000 0.266 18 P C 0.504 177.762 177.300 -0.069 0.000 1.193 18 P CA 0.226 63.312 63.100 -0.025 0.000 0.770 18 P CB 0.495 32.179 31.700 -0.028 0.000 0.836 19 Q N 2.391 122.153 119.800 -0.063 0.000 2.173 19 Q HA -0.212 4.127 4.340 -0.001 0.000 0.208 19 Q C 1.616 177.532 176.000 -0.140 0.000 0.989 19 Q CA 1.577 57.328 55.803 -0.086 0.000 0.872 19 Q CB -0.896 27.805 28.738 -0.061 0.000 0.909 19 Q HN 0.480 nan 8.270 nan 0.000 0.420 20 I N -0.587 119.891 120.570 -0.154 0.000 2.423 20 I HA -0.207 3.963 4.170 -0.001 0.000 0.254 20 I C 1.361 177.206 176.117 -0.453 0.000 1.151 20 I CA 1.320 62.478 61.300 -0.238 0.000 1.421 20 I CB 0.034 37.927 38.000 -0.177 0.000 1.079 20 I HN 0.298 nan 8.210 nan 0.000 0.431 21 L N -0.951 120.032 121.223 -0.400 0.000 2.529 21 L HA 0.018 4.358 4.340 -0.001 0.000 0.223 21 L C 2.184 178.810 176.870 -0.406 0.000 1.113 21 L CA -0.097 54.418 54.840 -0.543 0.000 0.861 21 L CB -0.347 41.474 42.059 -0.395 0.000 1.012 21 L HN 0.184 nan 8.230 nan 0.000 0.461 22 M N 0.324 119.766 119.600 -0.263 0.000 2.106 22 M HA -0.140 4.340 4.480 -0.001 0.000 0.259 22 M C -0.245 175.951 176.300 -0.173 0.000 1.068 22 M CA 2.119 57.313 55.300 -0.176 0.000 1.100 22 M CB -2.076 30.446 32.600 -0.129 0.000 1.351 22 M HN 0.050 nan 8.290 nan 0.000 0.404 23 P HA -0.042 nan 4.420 nan 0.000 0.218 23 P C 1.275 178.496 177.300 -0.131 0.000 1.149 23 P CA 1.785 64.800 63.100 -0.141 0.000 0.817 23 P CB -0.231 31.396 31.700 -0.121 0.000 0.785 24 A N -0.571 122.089 122.820 -0.267 0.000 1.873 24 A HA -0.159 4.161 4.320 -0.001 0.000 0.215 24 A C 2.049 179.614 177.584 -0.033 0.000 1.186 24 A CA 1.395 53.312 52.037 -0.199 0.000 0.616 24 A CB -1.619 16.972 19.000 -0.681 0.000 0.823 24 A HN 0.054 nan 8.150 nan 0.000 0.442 25 L N 0.355 121.535 121.223 -0.072 0.000 2.017 25 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 25 L C 2.013 178.860 176.870 -0.037 0.000 1.073 25 L CA 2.139 56.979 54.840 0.000 0.000 0.745 25 L CB -1.481 40.569 42.059 -0.015 0.000 0.894 25 L HN 0.477 nan 8.230 nan 0.000 0.432 26 N N -1.462 117.213 118.700 -0.043 0.000 2.244 26 N HA -0.213 4.527 4.740 -0.001 0.000 0.183 26 N C 1.789 177.288 175.510 -0.018 0.000 1.016 26 N CA 0.797 53.829 53.050 -0.030 0.000 0.866 26 N CB -0.071 38.397 38.487 -0.032 0.000 0.980 26 N HN 0.439 nan 8.380 nan 0.000 0.430 27 Q N 0.468 120.267 119.800 -0.002 0.000 2.079 27 Q HA -0.135 4.204 4.340 -0.001 0.000 0.200 27 Q C 2.009 178.019 176.000 0.017 0.000 0.974 27 Q CA 0.985 56.799 55.803 0.018 0.000 0.840 27 Q CB -0.041 28.728 28.738 0.052 0.000 0.898 27 Q HN 0.307 nan 8.270 nan 0.000 0.430 28 L N 1.438 122.677 121.223 0.027 0.000 2.017 28 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 28 L C 2.228 179.060 176.870 -0.064 0.000 1.073 28 L CA 2.191 57.026 54.840 -0.009 0.000 0.745 28 L CB -0.672 41.379 42.059 -0.014 0.000 0.894 28 L HN 0.326 nan 8.230 nan 0.000 0.432 29 E N -0.676 119.466 120.200 -0.097 0.000 2.077 29 E HA -0.305 4.045 4.350 -0.001 0.000 0.193 29 E C 2.102 178.710 176.600 0.014 0.000 0.989 29 E CA 1.480 57.833 56.400 -0.079 0.000 0.800 29 E CB -0.134 29.510 29.700 -0.092 0.000 0.746 29 E HN 0.708 nan 8.360 nan 0.000 0.452 30 E N -0.188 120.007 120.200 -0.009 0.000 2.072 30 E HA -0.180 4.169 4.350 -0.001 0.000 0.191 30 E C 1.931 178.506 176.600 -0.042 0.000 0.985 30 E CA 0.951 57.340 56.400 -0.019 0.000 0.801 30 E CB -0.124 29.564 29.700 -0.019 0.000 0.750 30 E HN 0.319 nan 8.360 nan 0.000 0.452 31 A N 0.630 123.429 122.820 -0.035 0.000 1.902 31 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 31 A C 1.977 179.490 177.584 -0.119 0.000 1.181 31 A CA 1.242 53.237 52.037 -0.070 0.000 0.623 31 A CB -0.840 18.130 19.000 -0.050 0.000 0.818 31 A HN 0.516 nan 8.150 nan 0.000 0.443 32 F N 0.889 120.713 119.950 -0.211 0.000 2.102 32 F HA -0.145 4.382 4.527 -0.001 0.000 0.298 32 F C 2.186 177.853 175.800 -0.222 0.000 1.105 32 F CA 1.943 59.789 58.000 -0.256 0.000 1.239 32 F CB -0.481 38.353 39.000 -0.277 0.000 0.991 32 F HN 0.015 nan 8.300 nan 0.000 0.474 33 V N 2.222 121.961 119.914 -0.292 0.000 2.392 33 V HA -0.332 3.788 4.120 -0.001 0.000 0.249 33 V C 2.541 178.440 176.094 -0.325 0.000 1.059 33 V CA 2.460 64.556 62.300 -0.340 0.000 1.051 33 V CB -1.003 30.750 31.823 -0.117 0.000 0.658 33 V HN 0.471 nan 8.190 nan 0.000 0.455 34 R N 1.274 121.623 120.500 -0.252 0.000 2.093 34 R HA 0.071 4.410 4.340 -0.001 0.000 0.224 34 R C 2.283 178.419 176.300 -0.273 0.000 1.101 34 R CA 1.355 57.332 56.100 -0.205 0.000 0.979 34 R CB -0.834 29.382 30.300 -0.139 0.000 0.877 34 R HN 0.332 nan 8.270 nan 0.000 0.441 35 A N 1.361 123.924 122.820 -0.428 0.000 1.908 35 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 35 A C 2.227 179.517 177.584 -0.490 0.000 1.181 35 A CA 1.658 53.294 52.037 -0.667 0.000 0.627 35 A CB -0.595 17.628 19.000 -1.295 0.000 0.818 35 A HN 0.410 nan 8.150 nan 0.000 0.445 36 Q N -0.222 119.251 119.800 -0.544 0.000 2.234 36 Q HA -0.135 4.204 4.340 -0.001 0.000 0.206 36 Q C 1.426 177.325 176.000 -0.168 0.000 0.980 36 Q CA 1.672 57.248 55.803 -0.377 0.000 0.869 36 Q CB -0.012 28.335 28.738 -0.651 0.000 0.912 36 Q HN 0.537 nan 8.270 nan 0.000 0.436 37 K N 0.011 120.311 120.400 -0.166 0.000 2.367 37 K HA 0.078 4.398 4.320 -0.001 0.000 0.194 37 K C -0.284 176.297 176.600 -0.033 0.000 1.027 37 K CA 0.092 56.331 56.287 -0.081 0.000 1.075 37 K CB 0.369 32.818 32.500 -0.085 0.000 0.845 37 K HN 0.093 nan 8.250 nan 0.000 0.529 38 D N 2.253 122.638 120.400 -0.024 0.000 2.365 38 D HA 0.116 4.756 4.640 -0.001 0.000 0.237 38 D C -1.875 174.492 176.300 0.112 0.000 1.190 38 D CA -2.430 51.594 54.000 0.041 0.000 0.867 38 D CB 1.622 42.448 40.800 0.044 0.000 1.050 38 D HN -0.168 nan 8.370 nan 0.000 0.491 39 P HA -0.172 nan 4.420 nan 0.000 0.216 39 P C 1.117 178.468 177.300 0.085 0.000 1.150 39 P CA 0.876 64.021 63.100 0.075 0.000 0.843 39 P CB 0.229 31.955 31.700 0.044 0.000 0.787 40 E N -1.081 119.170 120.200 0.085 0.000 2.106 40 E HA -0.197 4.153 4.350 -0.001 0.000 0.192 40 E C 1.818 178.471 176.600 0.089 0.000 0.984 40 E CA 0.868 57.310 56.400 0.069 0.000 0.806 40 E CB -0.616 29.120 29.700 0.059 0.000 0.750 40 E HN 0.188 nan 8.360 nan 0.000 0.458 41 F N 1.749 121.705 119.950 0.010 0.000 2.146 41 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 41 F C 2.432 178.269 175.800 0.062 0.000 1.096 41 F CA 1.350 59.358 58.000 0.014 0.000 1.275 41 F CB -0.025 38.971 39.000 -0.006 0.000 1.008 41 F HN -0.019 nan 8.300 nan 0.000 0.480 42 Q N 0.736 120.680 119.800 0.240 0.000 2.050 42 Q HA -0.142 4.198 4.340 -0.001 0.000 0.202 42 Q C 2.555 178.590 176.000 0.060 0.000 0.980 42 Q CA 1.567 57.488 55.803 0.197 0.000 0.840 42 Q CB -1.318 27.538 28.738 0.197 0.000 0.898 42 Q HN 0.530 nan 8.270 nan 0.000 0.424 43 A N 0.921 123.759 122.820 0.029 0.000 1.908 43 A HA -0.267 4.052 4.320 -0.001 0.000 0.218 43 A C 2.137 179.694 177.584 -0.044 0.000 1.181 43 A CA 1.859 53.892 52.037 -0.007 0.000 0.627 43 A CB -0.618 18.382 19.000 -0.001 0.000 0.818 43 A HN 0.421 nan 8.150 nan 0.000 0.445 44 Q N -2.037 117.712 119.800 -0.086 0.000 2.050 44 Q HA -0.158 4.182 4.340 -0.001 0.000 0.202 44 Q C 1.935 177.867 176.000 -0.113 0.000 0.980 44 Q CA 1.606 57.331 55.803 -0.129 0.000 0.840 44 Q CB -0.249 28.365 28.738 -0.206 0.000 0.898 44 Q HN 0.657 nan 8.270 nan 0.000 0.424 45 F N 0.728 120.438 119.950 -0.400 0.000 2.075 45 F HA -0.152 4.374 4.527 -0.000 0.000 0.297 45 F C 2.073 177.762 175.800 -0.186 0.000 1.113 45 F CA 1.446 59.224 58.000 -0.370 0.000 1.218 45 F CB -0.961 37.775 39.000 -0.441 0.000 0.984 45 F HN 0.097 nan 8.300 nan 0.000 0.472 46 A N -0.328 122.393 122.820 -0.166 0.000 1.933 46 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 46 A C 2.238 179.738 177.584 -0.140 0.000 1.175 46 A CA 1.862 53.770 52.037 -0.215 0.000 0.628 46 A CB -1.194 17.738 19.000 -0.113 0.000 0.814 46 A HN 0.552 nan 8.150 nan 0.000 0.444 47 D N -0.028 120.320 120.400 -0.087 0.000 2.097 47 D HA -0.135 4.505 4.640 -0.001 0.000 0.195 47 D C 1.942 178.218 176.300 -0.040 0.000 0.989 47 D CA 1.375 55.341 54.000 -0.056 0.000 0.827 47 D CB -0.053 40.719 40.800 -0.047 0.000 0.966 47 D HN 0.464 nan 8.370 nan 0.000 0.456 48 L N 0.466 121.665 121.223 -0.040 0.000 2.056 48 L HA -0.145 4.194 4.340 -0.001 0.000 0.207 48 L C 2.792 179.688 176.870 0.044 0.000 1.078 48 L CA 0.464 55.311 54.840 0.012 0.000 0.749 48 L CB -0.316 41.742 42.059 -0.002 0.000 0.901 48 L HN 0.106 nan 8.230 nan 0.000 0.433 49 L N -0.172 121.003 121.223 -0.080 0.000 2.046 49 L HA -0.254 4.086 4.340 -0.001 0.000 0.208 49 L C 2.679 179.517 176.870 -0.054 0.000 1.077 49 L CA 1.487 56.261 54.840 -0.111 0.000 0.747 49 L CB -0.432 41.442 42.059 -0.309 0.000 0.896 49 L HN 0.261 nan 8.230 nan 0.000 0.432 50 K N 0.120 120.483 120.400 -0.061 0.000 1.991 50 K HA -0.094 4.226 4.320 -0.001 0.000 0.207 50 K C 1.780 178.368 176.600 -0.019 0.000 1.045 50 K CA 1.396 57.658 56.287 -0.042 0.000 0.937 50 K CB 0.083 32.554 32.500 -0.048 0.000 0.720 50 K HN 0.228 nan 8.250 nan 0.000 0.438 51 N N -0.728 117.972 118.700 0.000 0.000 2.463 51 N HA -0.091 4.649 4.740 -0.001 0.000 0.181 51 N C 1.003 176.539 175.510 0.044 0.000 1.078 51 N CA 0.710 53.767 53.050 0.011 0.000 0.902 51 N CB 0.295 38.790 38.487 0.013 0.000 0.970 51 N HN 0.323 nan 8.380 nan 0.000 0.451 52 Y N 0.303 120.560 120.300 -0.071 0.000 2.664 52 Y HA 0.426 4.976 4.550 -0.000 0.000 0.278 52 Y C 2.064 177.913 175.900 -0.086 0.000 1.130 52 Y CA 0.388 58.433 58.100 -0.092 0.000 1.260 52 Y CB -0.049 38.373 38.460 -0.064 0.000 1.369 52 Y HN -0.054 nan 8.280 nan 0.000 0.499 53 A N -0.385 122.433 122.820 -0.003 0.000 1.984 53 A HA 0.407 4.726 4.320 -0.001 0.000 0.214 53 A C 1.759 179.324 177.584 -0.032 0.000 1.173 53 A CA 1.085 53.117 52.037 -0.008 0.000 0.673 53 A CB -0.853 18.204 19.000 0.096 0.000 0.830 53 A HN 0.998 nan 8.150 nan 0.000 0.453 54 G N -1.090 107.685 108.800 -0.041 0.000 2.143 54 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.175 54 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.175 54 G C 0.143 175.030 174.900 -0.021 0.000 1.004 54 G CA -0.074 45.004 45.100 -0.036 0.000 0.671 54 G HN 0.491 nan 8.290 nan 0.000 0.512 55 R N 0.892 121.377 120.500 -0.024 0.000 2.582 55 R HA 0.430 4.770 4.340 -0.001 0.000 0.271 55 R C -2.147 174.136 176.300 -0.028 0.000 1.078 55 R CA -1.086 54.998 56.100 -0.026 0.000 1.127 55 R CB 0.706 30.976 30.300 -0.050 0.000 1.038 55 R HN 0.208 nan 8.270 nan 0.000 0.500 56 P HA 0.063 nan 4.420 nan 0.000 0.282 56 P C -0.452 176.850 177.300 0.002 0.000 1.249 56 P CA -0.397 62.698 63.100 -0.010 0.000 0.806 56 P CB 0.963 32.659 31.700 -0.007 0.000 0.984 57 T N -0.706 113.856 114.554 0.013 0.000 2.882 57 T HA 0.551 4.900 4.350 -0.001 0.000 0.287 57 T C 0.556 175.272 174.700 0.027 0.000 1.014 57 T CA -0.727 61.386 62.100 0.021 0.000 1.049 57 T CB 0.478 69.366 68.868 0.033 0.000 1.001 57 T HN 0.529 nan 8.240 nan 0.000 0.525 58 A N 1.334 124.172 122.820 0.030 0.000 2.346 58 A HA 0.587 4.906 4.320 -0.001 0.000 0.252 58 A C -0.220 177.398 177.584 0.058 0.000 1.089 58 A CA -0.736 51.325 52.037 0.039 0.000 0.797 58 A CB 0.006 19.028 19.000 0.037 0.000 1.047 58 A HN 0.901 nan 8.150 nan 0.000 0.494 59 L N 1.295 122.564 121.223 0.076 0.000 2.353 59 L HA 0.433 4.772 4.340 -0.001 0.000 0.270 59 L C -0.231 176.759 176.870 0.200 0.000 1.003 59 L CA 0.251 55.162 54.840 0.118 0.000 0.862 59 L CB 1.216 43.314 42.059 0.065 0.000 1.221 59 L HN 0.620 nan 8.230 nan 0.000 0.430 60 T N 3.872 118.529 114.554 0.172 0.000 2.771 60 T HA 0.246 4.595 4.350 -0.001 0.000 0.291 60 T C -0.116 174.629 174.700 0.074 0.000 0.954 60 T CA -0.349 61.825 62.100 0.122 0.000 1.045 60 T CB 0.809 69.706 68.868 0.048 0.000 0.917 60 T HN 0.452 nan 8.240 nan 0.000 0.484 61 K N 2.428 122.782 120.400 -0.077 0.000 2.258 61 K HA 0.308 4.628 4.320 -0.001 0.000 0.284 61 K C -0.666 175.773 176.600 -0.268 0.000 1.051 61 K CA -0.627 55.354 56.287 -0.509 0.000 0.923 61 K CB 0.315 32.453 32.500 -0.605 0.000 1.046 61 K HN 0.619 nan 8.250 nan 0.000 0.474 62 C N 4.874 124.019 119.300 -0.258 0.000 2.482 62 C HA 0.139 4.598 4.460 -0.001 0.000 0.378 62 C C 1.260 176.163 174.990 -0.145 0.000 1.284 62 C CA -0.488 58.444 59.018 -0.144 0.000 1.826 62 C CB 0.167 27.842 27.740 -0.107 0.000 2.473 62 C HN 0.885 nan 8.230 nan 0.000 0.562 63 Q N 1.824 121.565 119.800 -0.099 0.000 2.317 63 Q HA 0.066 4.406 4.340 -0.001 0.000 0.220 63 Q C 0.652 176.612 176.000 -0.067 0.000 0.873 63 Q CA 0.556 56.307 55.803 -0.086 0.000 0.936 63 Q CB 0.290 28.987 28.738 -0.068 0.000 1.105 63 Q HN 0.788 nan 8.270 nan 0.000 0.520 64 N N 0.955 119.622 118.700 -0.055 0.000 2.571 64 N HA 0.179 4.919 4.740 -0.001 0.000 0.195 64 N C 1.665 177.106 175.510 -0.115 0.000 1.040 64 N CA -0.052 52.964 53.050 -0.058 0.000 0.890 64 N CB 0.409 38.900 38.487 0.006 0.000 1.233 64 N HN -0.037 nan 8.380 nan 0.000 0.435 65 I N 1.295 121.810 120.570 -0.091 0.000 2.315 65 I HA -0.236 3.934 4.170 -0.001 0.000 0.251 65 I C 1.578 177.622 176.117 -0.120 0.000 1.125 65 I CA 1.251 62.480 61.300 -0.118 0.000 1.392 65 I CB -0.079 37.892 38.000 -0.048 0.000 1.065 65 I HN 0.349 nan 8.210 nan 0.000 0.424 66 T N -1.741 112.752 114.554 -0.101 0.000 3.122 66 T HA 0.412 4.762 4.350 -0.001 0.000 0.250 66 T C 0.705 175.354 174.700 -0.084 0.000 1.067 66 T CA -0.031 62.016 62.100 -0.088 0.000 0.966 66 T CB -0.253 68.566 68.868 -0.081 0.000 1.002 66 T HN 0.219 nan 8.240 nan 0.000 0.542 67 A N 0.688 123.451 122.820 -0.096 0.000 2.546 67 A HA 0.508 4.828 4.320 -0.001 0.000 0.243 67 A C 1.704 179.244 177.584 -0.072 0.000 1.063 67 A CA 0.358 52.346 52.037 -0.081 0.000 0.757 67 A CB -1.080 17.866 19.000 -0.089 0.000 0.991 67 A HN 1.532 nan 8.150 nan 0.000 0.503 68 G N 1.378 110.144 108.800 -0.056 0.000 2.175 68 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.244 68 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.244 68 G C 0.506 175.380 174.900 -0.043 0.000 0.982 68 G CA 1.080 46.152 45.100 -0.047 0.000 0.641 68 G HN 2.385 nan 8.290 nan 0.000 0.527 69 T N -3.550 110.976 114.554 -0.046 0.000 2.831 69 T HA 0.726 5.075 4.350 -0.001 0.000 0.287 69 T C 0.525 175.203 174.700 -0.037 0.000 1.070 69 T CA -0.573 61.503 62.100 -0.041 0.000 1.010 69 T CB 1.709 70.549 68.868 -0.047 0.000 1.264 69 T HN 0.111 nan 8.240 nan 0.000 0.532 70 R N 0.044 120.525 120.500 -0.032 0.000 2.552 70 R HA 0.277 4.617 4.340 -0.001 0.000 0.314 70 R C -0.247 176.038 176.300 -0.025 0.000 1.041 70 R CA -0.256 55.829 56.100 -0.025 0.000 1.076 70 R CB 0.345 30.633 30.300 -0.020 0.000 1.290 70 R HN 0.562 nan 8.270 nan 0.000 0.563 71 T N 0.920 115.454 114.554 -0.033 0.000 2.767 71 T HA 0.197 4.546 4.350 -0.001 0.000 0.288 71 T C 0.058 174.736 174.700 -0.037 0.000 0.963 71 T CA 0.123 62.204 62.100 -0.032 0.000 1.019 71 T CB 1.837 70.680 68.868 -0.040 0.000 0.923 71 T HN -0.089 nan 8.240 nan 0.000 0.468 72 T N 4.355 118.898 114.554 -0.019 0.000 2.756 72 T HA 0.499 4.848 4.350 -0.001 0.000 0.290 72 T C -0.671 174.015 174.700 -0.024 0.000 0.985 72 T CA -0.527 61.551 62.100 -0.037 0.000 0.955 72 T CB 0.540 69.421 68.868 0.021 0.000 0.930 72 T HN 0.286 nan 8.240 nan 0.000 0.451 73 L N 4.849 126.011 121.223 -0.102 0.000 2.313 73 L HA 0.634 4.973 4.340 -0.001 0.000 0.283 73 L C -1.658 175.125 176.870 -0.144 0.000 1.013 73 L CA -0.642 54.164 54.840 -0.057 0.000 0.816 73 L CB 0.774 42.802 42.059 -0.051 0.000 1.236 73 L HN 0.563 nan 8.230 nan 0.000 0.419 74 Y N 4.639 124.935 120.300 -0.006 0.000 2.468 74 Y HA 0.658 5.208 4.550 -0.000 0.000 0.342 74 Y C -0.607 175.296 175.900 0.005 0.000 1.021 74 Y CA -0.582 57.519 58.100 0.002 0.000 1.079 74 Y CB 2.009 40.473 38.460 0.007 0.000 1.226 74 Y HN 0.396 nan 8.280 nan 0.000 0.460 75 L N 3.472 124.796 121.223 0.168 0.000 2.325 75 L HA 0.445 4.785 4.340 -0.001 0.000 0.281 75 L C -0.658 176.275 176.870 0.106 0.000 1.004 75 L CA -1.210 53.690 54.840 0.101 0.000 0.823 75 L CB 1.611 43.700 42.059 0.051 0.000 1.236 75 L HN 0.378 nan 8.230 nan 0.000 0.415 76 K N 3.994 124.447 120.400 0.088 0.000 2.316 76 K HA 0.170 4.490 4.320 -0.001 0.000 0.289 76 K C -0.120 176.516 176.600 0.060 0.000 1.070 76 K CA -0.164 56.169 56.287 0.077 0.000 0.928 76 K CB 0.433 32.979 32.500 0.077 0.000 1.039 76 K HN 0.276 nan 8.250 nan 0.000 0.480 77 R N 4.559 125.093 120.500 0.055 0.000 3.710 77 R HA 0.051 4.391 4.340 -0.001 0.000 0.201 77 R C -0.221 176.106 176.300 0.045 0.000 1.641 77 R CA -0.117 56.009 56.100 0.044 0.000 1.390 77 R CB 0.079 30.400 30.300 0.036 0.000 1.341 77 R HN 0.623 nan 8.270 nan 0.000 0.728 78 E N 1.113 121.346 120.200 0.055 0.000 2.481 78 E HA -0.099 4.251 4.350 -0.001 0.000 0.195 78 E C 0.970 177.609 176.600 0.065 0.000 1.047 78 E CA 0.476 56.920 56.400 0.073 0.000 0.867 78 E CB 0.258 30.022 29.700 0.107 0.000 0.858 78 E HN 0.518 nan 8.360 nan 0.000 0.513 79 D N 0.086 120.515 120.400 0.047 0.000 2.312 79 D HA -0.140 4.499 4.640 -0.001 0.000 0.211 79 D C 1.577 177.891 176.300 0.023 0.000 0.964 79 D CA 0.342 54.363 54.000 0.035 0.000 0.877 79 D CB -0.179 40.633 40.800 0.021 0.000 0.924 79 D HN 0.242 nan 8.370 nan 0.000 0.515 80 L N -0.116 121.122 121.223 0.024 0.000 2.592 80 L HA 0.185 4.525 4.340 -0.001 0.000 0.227 80 L C 0.628 177.510 176.870 0.020 0.000 1.127 80 L CA -0.454 54.396 54.840 0.017 0.000 0.884 80 L CB 0.056 42.124 42.059 0.014 0.000 1.065 80 L HN -0.006 nan 8.230 nan 0.000 0.457 81 L N -0.066 121.173 121.223 0.028 0.000 2.371 81 L HA 0.160 4.499 4.340 -0.001 0.000 0.272 81 L C 0.501 177.390 176.870 0.032 0.000 1.124 81 L CA -0.153 54.706 54.840 0.032 0.000 0.816 81 L CB 0.385 42.468 42.059 0.041 0.000 1.129 81 L HN 0.037 nan 8.230 nan 0.000 0.448 82 H N 3.461 122.483 119.070 -0.079 0.000 3.125 82 H HA 0.342 4.898 4.556 -0.001 0.000 0.310 82 H C 1.043 176.328 175.328 -0.072 0.000 0.980 82 H CA 0.842 56.816 56.048 -0.123 0.000 1.422 82 H CB 0.323 29.927 29.762 -0.263 0.000 1.432 82 H HN 0.759 nan 8.280 nan 0.000 0.577 83 G N 2.527 111.057 108.800 -0.450 0.000 2.232 83 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.226 83 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.226 83 G C 1.247 176.061 174.900 -0.143 0.000 0.996 83 G CA 0.581 45.467 45.100 -0.357 0.000 0.626 83 G HN 1.808 nan 8.290 nan 0.000 0.509 84 G N -0.779 107.975 108.800 -0.077 0.000 2.159 84 G HA2 0.351 4.311 3.960 -0.001 0.000 0.256 84 G HA3 0.351 4.311 3.960 -0.001 0.000 0.256 84 G C 0.601 175.505 174.900 0.007 0.000 0.977 84 G CA 1.198 46.284 45.100 -0.023 0.000 0.652 84 G HN 2.550 nan 8.290 nan 0.000 0.531 85 A N -1.109 121.712 122.820 0.002 0.000 2.610 85 A HA 0.729 5.049 4.320 -0.001 0.000 0.291 85 A C 0.773 178.378 177.584 0.034 0.000 1.086 85 A CA 0.546 52.613 52.037 0.051 0.000 0.677 85 A CB 0.195 19.212 19.000 0.027 0.000 1.278 85 A HN 1.142 nan 8.150 nan 0.000 0.414 86 H N 0.486 119.571 119.070 0.025 0.000 2.521 86 H HA -0.007 4.548 4.556 -0.001 0.000 0.286 86 H C 0.920 176.283 175.328 0.057 0.000 1.034 86 H CA 1.611 57.682 56.048 0.039 0.000 1.278 86 H CB -0.139 29.645 29.762 0.035 0.000 1.386 86 H HN 0.709 nan 8.280 nan 0.000 0.567 87 K N 0.404 120.375 120.400 -0.715 0.000 2.218 87 K HA -0.110 4.210 4.320 -0.001 0.000 0.205 87 K C 2.061 178.598 176.600 -0.104 0.000 1.046 87 K CA 1.714 57.747 56.287 -0.423 0.000 0.933 87 K CB -0.054 32.291 32.500 -0.259 0.000 0.728 87 K HN 0.286 nan 8.250 nan 0.000 0.454 88 T N 1.561 116.078 114.554 -0.061 0.000 2.759 88 T HA -0.126 4.223 4.350 -0.001 0.000 0.269 88 T C 1.492 176.250 174.700 0.097 0.000 1.042 88 T CA 1.295 63.410 62.100 0.025 0.000 1.140 88 T CB -0.247 68.636 68.868 0.026 0.000 0.864 88 T HN 0.270 nan 8.240 nan 0.000 0.455 89 N N 1.716 120.477 118.700 0.103 0.000 2.036 89 N HA -0.177 4.563 4.740 -0.001 0.000 0.195 89 N C 2.112 177.795 175.510 0.289 0.000 1.037 89 N CA 1.883 55.033 53.050 0.167 0.000 0.855 89 N CB -0.518 38.065 38.487 0.159 0.000 1.033 89 N HN 0.673 nan 8.380 nan 0.000 0.423 90 Q N 1.156 121.109 119.800 0.255 0.000 2.123 90 Q HA -0.034 4.306 4.340 -0.001 0.000 0.199 90 Q C 2.003 178.134 176.000 0.219 0.000 0.966 90 Q CA 1.530 57.522 55.803 0.315 0.000 0.845 90 Q CB -0.630 28.282 28.738 0.289 0.000 0.907 90 Q HN 0.278 nan 8.270 nan 0.000 0.439 91 V N -1.222 118.787 119.914 0.159 0.000 2.626 91 V HA -0.132 3.987 4.120 -0.001 0.000 0.252 91 V C 2.144 178.277 176.094 0.066 0.000 1.067 91 V CA 1.386 63.756 62.300 0.117 0.000 1.081 91 V CB -0.748 31.112 31.823 0.062 0.000 0.686 91 V HN 0.377 nan 8.190 nan 0.000 0.468 92 L N 1.096 122.369 121.223 0.083 0.000 2.109 92 L HA 0.086 4.426 4.340 -0.001 0.000 0.207 92 L C 2.803 179.578 176.870 -0.159 0.000 1.086 92 L CA 1.580 56.450 54.840 0.050 0.000 0.760 92 L CB -1.037 41.139 42.059 0.194 0.000 0.910 92 L HN 0.489 nan 8.230 nan 0.000 0.437 93 G N -1.268 107.264 108.800 -0.447 0.000 2.394 93 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.215 93 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.215 93 G C 1.483 176.105 174.900 -0.464 0.000 1.165 93 G CA 0.111 44.370 45.100 -1.400 0.000 0.784 93 G HN 0.314 nan 8.290 nan 0.000 0.535 94 Q N 0.012 119.816 119.800 0.007 0.000 2.224 94 Q HA 0.006 4.346 4.340 -0.001 0.000 0.203 94 Q C 2.947 178.999 176.000 0.087 0.000 0.970 94 Q CA 0.994 56.936 55.803 0.230 0.000 0.865 94 Q CB -0.157 28.786 28.738 0.341 0.000 0.922 94 Q HN 0.495 nan 8.270 nan 0.000 0.445 95 A N 0.609 123.448 122.820 0.031 0.000 1.929 95 A HA -0.105 4.215 4.320 -0.001 0.000 0.216 95 A C 1.987 179.562 177.584 -0.015 0.000 1.176 95 A CA 0.781 52.828 52.037 0.017 0.000 0.628 95 A CB -0.446 18.549 19.000 -0.008 0.000 0.816 95 A HN 0.273 nan 8.150 nan 0.000 0.444 96 L N -0.700 120.491 121.223 -0.053 0.000 2.141 96 L HA -0.104 4.236 4.340 -0.001 0.000 0.209 96 L C 2.540 179.515 176.870 0.175 0.000 1.094 96 L CA 0.689 55.525 54.840 -0.006 0.000 0.763 96 L CB -0.402 41.523 42.059 -0.225 0.000 0.908 96 L HN 0.391 nan 8.230 nan 0.000 0.437 97 L N -0.411 120.910 121.223 0.164 0.000 2.017 97 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 97 L C 2.860 179.690 176.870 -0.067 0.000 1.073 97 L CA 1.307 56.190 54.840 0.072 0.000 0.745 97 L CB -0.504 41.581 42.059 0.042 0.000 0.894 97 L HN 0.258 nan 8.230 nan 0.000 0.432 98 A N -0.119 122.611 122.820 -0.150 0.000 1.883 98 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 98 A C 2.262 179.838 177.584 -0.013 0.000 1.186 98 A CA 1.596 53.550 52.037 -0.138 0.000 0.624 98 A CB -0.333 18.645 19.000 -0.037 0.000 0.822 98 A HN 0.275 nan 8.150 nan 0.000 0.444 99 K N -0.632 119.775 120.400 0.011 0.000 2.057 99 K HA -0.128 4.191 4.320 -0.001 0.000 0.207 99 K C 2.164 178.783 176.600 0.032 0.000 1.049 99 K CA 1.262 57.564 56.287 0.024 0.000 0.931 99 K CB -0.359 32.152 32.500 0.018 0.000 0.714 99 K HN 0.525 nan 8.250 nan 0.000 0.440 100 R N 0.782 121.311 120.500 0.048 0.000 2.127 100 R HA -0.014 4.325 4.340 -0.001 0.000 0.238 100 R C 1.983 178.293 176.300 0.017 0.000 1.134 100 R CA 1.154 57.282 56.100 0.046 0.000 0.975 100 R CB -0.005 30.329 30.300 0.056 0.000 0.865 100 R HN 0.160 nan 8.270 nan 0.000 0.447 101 M N -1.256 118.350 119.600 0.011 0.000 2.561 101 M HA 0.140 4.619 4.480 -0.001 0.000 0.238 101 M C 0.968 177.288 176.300 0.034 0.000 1.131 101 M CA 0.809 56.120 55.300 0.020 0.000 1.046 101 M CB 1.002 33.618 32.600 0.027 0.000 1.532 101 M HN 0.451 nan 8.290 nan 0.000 0.497 102 G N 1.286 110.106 108.800 0.032 0.000 2.157 102 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.248 102 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.248 102 G C -0.100 174.829 174.900 0.048 0.000 0.979 102 G CA -0.068 45.053 45.100 0.034 0.000 0.650 102 G HN 0.321 nan 8.290 nan 0.000 0.529 103 K N 0.738 121.177 120.400 0.065 0.000 2.237 103 K HA 0.577 4.896 4.320 -0.001 0.000 0.270 103 K C 1.437 178.084 176.600 0.079 0.000 1.015 103 K CA 0.497 56.843 56.287 0.098 0.000 0.949 103 K CB 1.272 33.866 32.500 0.157 0.000 0.976 103 K HN 0.390 nan 8.250 nan 0.000 0.472 104 S N 0.559 116.307 115.700 0.080 0.000 2.632 104 S HA 0.214 4.684 4.470 -0.001 0.000 0.237 104 S C -0.108 174.530 174.600 0.065 0.000 1.037 104 S CA -0.450 57.785 58.200 0.058 0.000 1.009 104 S CB 0.151 63.376 63.200 0.041 0.000 0.974 104 S HN 0.556 nan 8.310 nan 0.000 0.544 105 E N 0.669 120.925 120.200 0.094 0.000 2.299 105 E HA 0.598 4.947 4.350 -0.001 0.000 0.265 105 E C -1.363 175.309 176.600 0.120 0.000 0.911 105 E CA -0.986 55.468 56.400 0.090 0.000 0.789 105 E CB 1.637 31.392 29.700 0.091 0.000 1.246 105 E HN 0.137 nan 8.360 nan 0.000 0.427 106 I N 2.405 123.026 120.570 0.086 0.000 2.545 106 I HA 0.426 4.596 4.170 -0.001 0.000 0.292 106 I C -0.469 175.680 176.117 0.053 0.000 1.040 106 I CA -0.561 60.788 61.300 0.081 0.000 1.068 106 I CB 1.471 39.505 38.000 0.057 0.000 1.251 106 I HN 0.483 nan 8.210 nan 0.000 0.424 107 I N 4.540 125.143 120.570 0.055 0.000 2.474 107 I HA 0.792 4.962 4.170 -0.001 0.000 0.294 107 I C -0.019 176.201 176.117 0.171 0.000 1.005 107 I CA -0.556 60.807 61.300 0.105 0.000 1.113 107 I CB 2.139 40.210 38.000 0.118 0.000 1.289 107 I HN 0.675 nan 8.210 nan 0.000 0.436 108 A N 4.962 127.893 122.820 0.185 0.000 2.572 108 A HA 0.718 5.038 4.320 -0.001 0.000 0.295 108 A C -1.187 176.565 177.584 0.280 0.000 1.072 108 A CA -0.604 51.568 52.037 0.226 0.000 0.691 108 A CB 1.921 20.938 19.000 0.028 0.000 1.291 108 A HN 0.675 nan 8.150 nan 0.000 0.404 109 E N 0.724 121.124 120.200 0.334 0.000 2.221 109 E HA 0.781 5.131 4.350 -0.001 0.000 0.268 109 E C -1.167 175.561 176.600 0.214 0.000 0.933 109 E CA -0.572 55.981 56.400 0.256 0.000 0.809 109 E CB 2.044 31.873 29.700 0.215 0.000 1.190 109 E HN 0.551 nan 8.360 nan 0.000 0.406 110 T N 0.745 115.380 114.554 0.134 0.000 2.942 110 T HA 0.569 4.918 4.350 -0.001 0.000 0.327 110 T C -0.037 174.699 174.700 0.059 0.000 1.360 110 T CA 0.063 62.224 62.100 0.103 0.000 1.055 110 T CB 1.286 70.203 68.868 0.082 0.000 1.261 110 T HN 0.536 nan 8.240 nan 0.000 0.485 111 G N 1.335 110.161 108.800 0.043 0.000 2.764 111 G HA2 0.433 4.393 3.960 -0.001 0.000 0.218 111 G HA3 0.433 4.393 3.960 -0.001 0.000 0.218 111 G C 1.596 176.512 174.900 0.027 0.000 1.304 111 G CA 0.649 45.767 45.100 0.030 0.000 0.847 111 G HN 0.910 nan 8.290 nan 0.000 0.610 112 A N -0.535 122.300 122.820 0.025 0.000 2.119 112 A HA 0.413 4.732 4.320 -0.001 0.000 0.217 112 A C 2.069 179.670 177.584 0.029 0.000 1.153 112 A CA 1.803 53.855 52.037 0.025 0.000 0.692 112 A CB -0.513 18.500 19.000 0.023 0.000 0.799 112 A HN 1.851 nan 8.150 nan 0.000 0.458 113 G N -1.678 107.140 108.800 0.031 0.000 2.238 113 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.217 113 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.217 113 G C 1.019 175.927 174.900 0.013 0.000 0.996 113 G CA 0.919 46.033 45.100 0.023 0.000 0.632 113 G HN 0.492 nan 8.290 nan 0.000 0.503 114 Q N 0.403 120.216 119.800 0.022 0.000 2.124 114 Q HA -0.043 4.297 4.340 -0.001 0.000 0.202 114 Q C 1.978 177.979 176.000 0.002 0.000 0.977 114 Q CA 2.658 58.465 55.803 0.006 0.000 0.850 114 Q CB -0.504 28.242 28.738 0.013 0.000 0.901 114 Q HN 0.794 nan 8.270 nan 0.000 0.429 115 H N -1.114 117.922 119.070 -0.058 0.000 2.389 115 H HA 0.058 4.614 4.556 -0.001 0.000 0.299 115 H C 1.664 176.960 175.328 -0.054 0.000 1.081 115 H CA 1.841 57.846 56.048 -0.072 0.000 1.345 115 H CB -0.473 29.240 29.762 -0.082 0.000 1.393 115 H HN 0.341 nan 8.280 nan 0.000 0.520 116 G N -0.048 108.678 108.800 -0.124 0.000 2.446 116 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.217 116 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.217 116 G C 1.862 176.663 174.900 -0.165 0.000 1.168 116 G CA 1.217 46.223 45.100 -0.157 0.000 0.771 116 G HN 0.379 nan 8.290 nan 0.000 0.551 117 V N 1.536 121.383 119.914 -0.111 0.000 2.343 117 V HA -0.146 3.974 4.120 -0.001 0.000 0.247 117 V C 3.321 179.342 176.094 -0.121 0.000 1.051 117 V CA 2.101 64.342 62.300 -0.098 0.000 1.036 117 V CB -0.795 30.986 31.823 -0.071 0.000 0.654 117 V HN 0.491 nan 8.190 nan 0.000 0.451 118 A N -0.709 122.022 122.820 -0.148 0.000 1.930 118 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 118 A C 2.478 179.971 177.584 -0.151 0.000 1.175 118 A CA 2.078 54.036 52.037 -0.132 0.000 0.627 118 A CB -0.588 18.347 19.000 -0.109 0.000 0.815 118 A HN 0.506 nan 8.150 nan 0.000 0.443 119 S N -0.079 115.452 115.700 -0.283 0.000 2.368 119 S HA -0.016 4.454 4.470 -0.001 0.000 0.224 119 S C 2.322 176.845 174.600 -0.128 0.000 1.029 119 S CA 1.129 59.181 58.200 -0.246 0.000 0.988 119 S CB -0.442 62.533 63.200 -0.375 0.000 0.838 119 S HN 0.782 nan 8.310 nan 0.000 0.462 120 A N 2.007 124.753 122.820 -0.122 0.000 1.902 120 A HA -0.070 4.250 4.320 -0.001 0.000 0.217 120 A C 2.184 179.744 177.584 -0.041 0.000 1.181 120 A CA 1.710 53.701 52.037 -0.078 0.000 0.623 120 A CB -0.798 18.154 19.000 -0.081 0.000 0.818 120 A HN 0.533 nan 8.150 nan 0.000 0.443 121 L N -1.871 119.338 121.223 -0.024 0.000 2.141 121 L HA 0.164 4.504 4.340 -0.001 0.000 0.209 121 L C 2.319 179.225 176.870 0.060 0.000 1.094 121 L CA 2.081 56.950 54.840 0.048 0.000 0.763 121 L CB -1.196 40.913 42.059 0.083 0.000 0.908 121 L HN 0.176 nan 8.230 nan 0.000 0.437 122 A N -0.426 122.406 122.820 0.021 0.000 1.968 122 A HA -0.049 4.271 4.320 -0.001 0.000 0.217 122 A C 2.396 179.957 177.584 -0.037 0.000 1.169 122 A CA 1.542 53.575 52.037 -0.008 0.000 0.638 122 A CB -0.795 18.206 19.000 0.001 0.000 0.812 122 A HN 0.522 nan 8.150 nan 0.000 0.446 123 S N -0.067 115.617 115.700 -0.027 0.000 2.355 123 S HA 0.012 4.482 4.470 -0.001 0.000 0.222 123 S C 2.354 176.936 174.600 -0.030 0.000 1.031 123 S CA 1.064 59.248 58.200 -0.025 0.000 0.993 123 S CB -0.429 62.757 63.200 -0.024 0.000 0.859 123 S HN 0.770 nan 8.310 nan 0.000 0.453 124 A N 1.673 124.478 122.820 -0.025 0.000 1.908 124 A HA -0.037 4.282 4.320 -0.001 0.000 0.218 124 A C 2.094 179.657 177.584 -0.036 0.000 1.181 124 A CA 1.147 53.171 52.037 -0.021 0.000 0.627 124 A CB -0.774 18.223 19.000 -0.004 0.000 0.818 124 A HN 0.453 nan 8.150 nan 0.000 0.445 125 L N -0.706 120.481 121.223 -0.060 0.000 2.056 125 L HA -0.035 4.305 4.340 -0.001 0.000 0.207 125 L C 1.715 178.506 176.870 -0.132 0.000 1.078 125 L CA 1.593 56.351 54.840 -0.136 0.000 0.749 125 L CB -0.277 41.590 42.059 -0.319 0.000 0.901 125 L HN 0.427 nan 8.230 nan 0.000 0.433 126 L N -0.498 120.662 121.223 -0.106 0.000 2.628 126 L HA 0.222 4.562 4.340 -0.001 0.000 0.229 126 L C 1.010 177.851 176.870 -0.048 0.000 1.137 126 L CA 0.401 55.191 54.840 -0.084 0.000 0.909 126 L CB -0.212 41.798 42.059 -0.081 0.000 1.137 126 L HN 0.456 nan 8.230 nan 0.000 0.470 127 G N 1.475 110.251 108.800 -0.040 0.000 2.298 127 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.287 127 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.287 127 G C -0.288 174.605 174.900 -0.011 0.000 1.075 127 G CA 0.039 45.124 45.100 -0.024 0.000 0.960 127 G HN 0.260 nan 8.290 nan 0.000 0.502 128 L N -0.905 120.313 121.223 -0.008 0.000 2.342 128 L HA 0.564 4.904 4.340 -0.001 0.000 0.271 128 L C 0.614 177.487 176.870 0.004 0.000 1.008 128 L CA -1.136 53.708 54.840 0.007 0.000 0.818 128 L CB 1.753 43.822 42.059 0.018 0.000 1.296 128 L HN 0.020 nan 8.230 nan 0.000 0.427 129 K N 1.165 121.572 120.400 0.013 0.000 2.258 129 K HA 0.317 4.636 4.320 -0.001 0.000 0.284 129 K C -0.995 175.606 176.600 0.002 0.000 1.051 129 K CA -0.366 55.923 56.287 0.004 0.000 0.923 129 K CB 1.396 33.902 32.500 0.010 0.000 1.046 129 K HN 0.453 nan 8.250 nan 0.000 0.474 130 C N 3.970 123.259 119.300 -0.018 0.000 2.303 130 C HA 0.409 4.869 4.460 -0.001 0.000 0.326 130 C C -0.254 174.701 174.990 -0.058 0.000 1.285 130 C CA -0.662 58.337 59.018 -0.032 0.000 1.675 130 C CB 0.035 27.747 27.740 -0.046 0.000 2.289 130 C HN 0.861 nan 8.230 nan 0.000 0.512 131 R N 5.006 125.465 120.500 -0.069 0.000 2.393 131 R HA 0.760 5.099 4.340 -0.001 0.000 0.315 131 R C -1.375 174.805 176.300 -0.199 0.000 0.952 131 R CA -0.342 55.670 56.100 -0.146 0.000 0.842 131 R CB 0.707 30.940 30.300 -0.112 0.000 1.163 131 R HN 0.788 nan 8.270 nan 0.000 0.450 132 I N 4.671 125.080 120.570 -0.268 0.000 2.436 132 I HA 0.286 4.455 4.170 -0.001 0.000 0.289 132 I C -1.039 174.897 176.117 -0.303 0.000 1.010 132 I CA -0.819 60.356 61.300 -0.207 0.000 1.098 132 I CB 1.510 39.443 38.000 -0.111 0.000 1.266 132 I HN 0.555 nan 8.210 nan 0.000 0.434 133 Y N 6.593 126.906 120.300 0.023 0.000 2.320 133 Y HA 0.624 5.173 4.550 -0.001 0.000 0.334 133 Y C 0.105 176.011 175.900 0.011 0.000 1.055 133 Y CA -0.441 57.668 58.100 0.015 0.000 1.143 133 Y CB 1.574 40.045 38.460 0.017 0.000 1.193 133 Y HN 0.443 nan 8.280 nan 0.000 0.477 134 M N 2.166 121.844 119.600 0.131 0.000 2.324 134 M HA 0.576 5.055 4.480 -0.001 0.000 0.288 134 M C -0.273 176.039 176.300 0.020 0.000 1.097 134 M CA -0.621 54.716 55.300 0.062 0.000 0.928 134 M CB 1.561 34.175 32.600 0.024 0.000 1.648 134 M HN 0.790 nan 8.290 nan 0.000 0.460 135 G N 2.222 111.027 108.800 0.008 0.000 2.305 135 G HA2 0.359 4.318 3.960 -0.001 0.000 0.243 135 G HA3 0.359 4.318 3.960 -0.001 0.000 0.243 135 G C 0.815 175.670 174.900 -0.076 0.000 1.288 135 G CA 0.270 45.350 45.100 -0.033 0.000 0.901 135 G HN 1.092 nan 8.290 nan 0.000 0.516 136 A N 2.792 125.508 122.820 -0.174 0.000 1.958 136 A HA -0.155 4.164 4.320 -0.001 0.000 0.221 136 A C 2.337 179.883 177.584 -0.063 0.000 1.178 136 A CA 2.023 53.936 52.037 -0.207 0.000 0.642 136 A CB -0.303 18.466 19.000 -0.385 0.000 0.816 136 A HN 0.700 nan 8.150 nan 0.000 0.453 137 K N -0.814 119.568 120.400 -0.031 0.000 2.097 137 K HA -0.149 4.171 4.320 -0.001 0.000 0.206 137 K C 1.431 178.035 176.600 0.006 0.000 1.049 137 K CA 1.498 57.786 56.287 0.002 0.000 0.933 137 K CB -0.203 32.303 32.500 0.010 0.000 0.717 137 K HN 0.451 nan 8.250 nan 0.000 0.442 138 D N 0.230 120.630 120.400 0.000 0.000 2.149 138 D HA -0.103 4.536 4.640 -0.001 0.000 0.201 138 D C 1.913 178.220 176.300 0.011 0.000 0.972 138 D CA 0.614 54.620 54.000 0.010 0.000 0.835 138 D CB -0.290 40.517 40.800 0.012 0.000 0.966 138 D HN -0.111 nan 8.370 nan 0.000 0.476 139 V N 1.094 121.008 119.914 -0.000 0.000 2.282 139 V HA -0.291 3.829 4.120 -0.001 0.000 0.249 139 V C 2.493 178.597 176.094 0.017 0.000 1.057 139 V CA 2.154 64.458 62.300 0.007 0.000 1.032 139 V CB -0.426 31.392 31.823 -0.008 0.000 0.645 139 V HN 0.192 nan 8.190 nan 0.000 0.447 140 E N 0.688 120.897 120.200 0.015 0.000 2.077 140 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 140 E C 2.175 178.787 176.600 0.019 0.000 0.989 140 E CA 1.593 58.005 56.400 0.020 0.000 0.800 140 E CB -0.193 29.520 29.700 0.022 0.000 0.746 140 E HN 0.609 nan 8.360 nan 0.000 0.452 141 R N -0.555 119.959 120.500 0.022 0.000 2.297 141 R HA 0.141 4.481 4.340 -0.001 0.000 0.197 141 R C 0.554 176.874 176.300 0.033 0.000 0.943 141 R CA 0.309 56.425 56.100 0.027 0.000 1.038 141 R CB 0.344 30.662 30.300 0.030 0.000 0.957 141 R HN 0.111 nan 8.270 nan 0.000 0.484 142 Q N 0.102 119.922 119.800 0.033 0.000 2.233 142 Q HA 0.192 4.532 4.340 -0.001 0.000 0.340 142 Q C 0.559 176.589 176.000 0.049 0.000 0.899 142 Q CA -0.037 55.791 55.803 0.042 0.000 1.139 142 Q CB 1.414 30.175 28.738 0.037 0.000 1.273 142 Q HN 0.029 nan 8.270 nan 0.000 0.431 143 S N 2.015 117.741 115.700 0.044 0.000 2.372 143 S HA -0.130 4.340 4.470 -0.001 0.000 0.227 143 S C -0.762 173.888 174.600 0.084 0.000 1.044 143 S CA 1.658 59.887 58.200 0.049 0.000 1.050 143 S CB -0.280 62.931 63.200 0.017 0.000 0.901 143 S HN 0.281 nan 8.310 nan 0.000 0.447 144 P HA -0.039 nan 4.420 nan 0.000 0.215 144 P C 0.837 178.214 177.300 0.129 0.000 1.157 144 P CA 1.385 64.555 63.100 0.117 0.000 0.868 144 P CB -0.244 31.520 31.700 0.106 0.000 0.788 145 N N -1.018 117.733 118.700 0.086 0.000 2.223 145 N HA -0.095 4.644 4.740 -0.001 0.000 0.185 145 N C 1.565 177.108 175.510 0.055 0.000 1.016 145 N CA 0.493 53.578 53.050 0.058 0.000 0.863 145 N CB -0.373 38.136 38.487 0.037 0.000 0.983 145 N HN -0.101 nan 8.380 nan 0.000 0.429 146 V N 0.538 120.497 119.914 0.076 0.000 2.307 146 V HA -0.214 3.906 4.120 -0.001 0.000 0.245 146 V C 1.782 177.939 176.094 0.105 0.000 1.045 146 V CA 1.417 63.760 62.300 0.071 0.000 1.024 146 V CB -0.573 31.296 31.823 0.077 0.000 0.651 146 V HN 0.288 nan 8.190 nan 0.000 0.449 147 F N 0.947 120.897 119.950 -0.000 0.000 2.171 147 F HA -0.135 4.392 4.527 -0.000 0.000 0.300 147 F C 2.538 178.338 175.800 -0.001 0.000 1.090 147 F CA 1.668 59.669 58.000 0.001 0.000 1.293 147 F CB -0.350 38.654 39.000 0.006 0.000 1.013 147 F HN -0.048 nan 8.300 nan 0.000 0.486 148 R N -0.527 119.981 120.500 0.014 0.000 2.083 148 R HA -0.203 4.137 4.340 -0.001 0.000 0.237 148 R C 2.363 178.591 176.300 -0.119 0.000 1.137 148 R CA 2.043 58.101 56.100 -0.069 0.000 0.951 148 R CB -0.336 29.964 30.300 0.001 0.000 0.851 148 R HN 0.322 nan 8.270 nan 0.000 0.434 149 M N -0.503 119.048 119.600 -0.082 0.000 2.086 149 M HA -0.192 4.288 4.480 -0.001 0.000 0.261 149 M C 2.282 178.511 176.300 -0.119 0.000 1.067 149 M CA 1.736 56.984 55.300 -0.087 0.000 1.116 149 M CB -0.198 32.364 32.600 -0.063 0.000 1.348 149 M HN 0.092 nan 8.290 nan 0.000 0.407 150 R N -0.040 120.375 120.500 -0.142 0.000 2.083 150 R HA -0.156 4.184 4.340 -0.001 0.000 0.237 150 R C 2.065 178.223 176.300 -0.236 0.000 1.137 150 R CA 1.154 57.155 56.100 -0.164 0.000 0.951 150 R CB -0.716 29.496 30.300 -0.146 0.000 0.851 150 R HN 0.224 nan 8.270 nan 0.000 0.434 151 L N 0.721 121.708 121.223 -0.393 0.000 2.189 151 L HA -0.138 4.201 4.340 -0.001 0.000 0.214 151 L C 1.855 178.612 176.870 -0.188 0.000 1.097 151 L CA 1.710 56.325 54.840 -0.374 0.000 0.764 151 L CB -0.292 41.495 42.059 -0.452 0.000 0.900 151 L HN 0.242 nan 8.230 nan 0.000 0.436 152 M N -1.973 117.541 119.600 -0.143 0.000 2.453 152 M HA 0.228 4.707 4.480 -0.001 0.000 0.239 152 M C 1.257 177.516 176.300 -0.069 0.000 1.151 152 M CA 0.618 55.870 55.300 -0.081 0.000 0.989 152 M CB 0.072 32.637 32.600 -0.059 0.000 1.548 152 M HN 0.345 nan 8.290 nan 0.000 0.479 153 G N 1.016 109.766 108.800 -0.083 0.000 2.143 153 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.249 153 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.249 153 G C 0.104 174.969 174.900 -0.059 0.000 0.981 153 G CA 0.152 45.214 45.100 -0.063 0.000 0.665 153 G HN 0.665 nan 8.290 nan 0.000 0.528 154 A N -0.250 122.527 122.820 -0.070 0.000 2.316 154 A HA 0.705 5.025 4.320 -0.001 0.000 0.284 154 A C 0.335 177.876 177.584 -0.072 0.000 1.115 154 A CA 0.100 52.095 52.037 -0.070 0.000 0.812 154 A CB 0.679 19.632 19.000 -0.078 0.000 1.064 154 A HN 0.507 nan 8.150 nan 0.000 0.489 155 E N 1.453 121.606 120.200 -0.078 0.000 2.200 155 E HA 0.453 4.803 4.350 -0.001 0.000 0.283 155 E C -1.351 175.181 176.600 -0.113 0.000 1.015 155 E CA -0.322 56.028 56.400 -0.083 0.000 0.819 155 E CB 0.901 30.550 29.700 -0.085 0.000 1.081 155 E HN 0.359 nan 8.360 nan 0.000 0.397 156 V N 6.981 126.843 119.914 -0.086 0.000 2.357 156 V HA 0.314 4.434 4.120 -0.001 0.000 0.284 156 V C -0.131 175.914 176.094 -0.082 0.000 1.018 156 V CA -0.528 61.718 62.300 -0.089 0.000 0.841 156 V CB 1.047 32.844 31.823 -0.043 0.000 0.991 156 V HN 0.604 nan 8.190 nan 0.000 0.437 157 I N 8.092 128.579 120.570 -0.138 0.000 2.330 157 I HA 0.391 4.561 4.170 -0.001 0.000 0.289 157 I C -2.339 173.791 176.117 0.022 0.000 1.001 157 I CA -1.965 59.295 61.300 -0.067 0.000 1.193 157 I CB 1.926 39.834 38.000 -0.152 0.000 1.345 157 I HN 0.427 nan 8.210 nan 0.000 0.461 158 P HA 0.142 nan 4.420 nan 0.000 0.271 158 P C -0.786 176.461 177.300 -0.089 0.000 1.218 158 P CA -0.247 62.808 63.100 -0.076 0.000 0.780 158 P CB 0.860 32.475 31.700 -0.141 0.000 0.901 159 V N 4.065 123.882 119.914 -0.161 0.000 2.326 159 V HA 0.154 4.273 4.120 -0.001 0.000 0.281 159 V C 0.975 176.961 176.094 -0.180 0.000 1.015 159 V CA -0.277 61.981 62.300 -0.070 0.000 0.823 159 V CB 0.442 32.277 31.823 0.020 0.000 1.009 159 V HN 0.662 nan 8.190 nan 0.000 0.436 160 H N 1.406 120.504 119.070 0.048 0.000 2.539 160 H HA 0.118 4.673 4.556 -0.001 0.000 0.269 160 H C 1.192 176.534 175.328 0.024 0.000 0.980 160 H CA 0.262 56.330 56.048 0.034 0.000 1.152 160 H CB 0.589 30.370 29.762 0.031 0.000 1.407 160 H HN 0.638 nan 8.280 nan 0.000 0.564 161 S N -0.017 115.750 115.700 0.110 0.000 2.601 161 S HA 0.462 4.932 4.470 -0.001 0.000 0.271 161 S C 1.239 175.862 174.600 0.038 0.000 1.305 161 S CA -0.024 58.216 58.200 0.067 0.000 1.022 161 S CB 2.218 65.448 63.200 0.050 0.000 0.940 161 S HN 0.569 nan 8.310 nan 0.000 0.525 162 G N 2.048 110.863 108.800 0.026 0.000 2.561 162 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.289 162 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.289 162 G C 0.952 175.855 174.900 0.007 0.000 1.169 162 G CA 0.897 46.002 45.100 0.008 0.000 0.980 162 G HN 1.952 nan 8.290 nan 0.000 0.550 163 S N 0.479 116.177 115.700 -0.005 0.000 2.558 163 S HA 0.485 4.955 4.470 -0.001 0.000 0.217 163 S C 1.727 176.329 174.600 0.004 0.000 0.975 163 S CA 1.455 59.653 58.200 -0.004 0.000 0.912 163 S CB 0.185 63.374 63.200 -0.018 0.000 0.776 163 S HN 2.654 nan 8.310 nan 0.000 0.526 164 A N 0.759 123.582 122.820 0.004 0.000 2.869 164 A HA -0.115 4.205 4.320 -0.001 0.000 0.280 164 A C 0.782 178.359 177.584 -0.012 0.000 1.458 164 A CA 1.002 53.035 52.037 -0.007 0.000 0.776 164 A CB -2.618 16.382 19.000 -0.001 0.000 1.028 164 A HN 1.196 nan 8.150 nan 0.000 0.547 165 T N -4.685 109.867 114.554 -0.005 0.000 2.598 165 T HA 0.660 5.010 4.350 -0.001 0.000 0.254 165 T C 1.118 175.823 174.700 0.007 0.000 0.889 165 T CA -0.011 62.089 62.100 0.001 0.000 1.091 165 T CB 0.151 69.019 68.868 0.000 0.000 1.437 165 T HN 1.229 nan 8.240 nan 0.000 0.542 166 L N 1.546 122.777 121.223 0.013 0.000 2.042 166 L HA 0.008 4.348 4.340 -0.001 0.000 0.210 166 L C 2.700 179.580 176.870 0.017 0.000 1.076 166 L CA 2.513 57.367 54.840 0.024 0.000 0.749 166 L CB -1.062 41.022 42.059 0.041 0.000 0.893 166 L HN 0.879 nan 8.230 nan 0.000 0.432 167 K N -1.351 119.058 120.400 0.015 0.000 2.097 167 K HA -0.181 4.139 4.320 -0.001 0.000 0.206 167 K C 1.507 178.141 176.600 0.058 0.000 1.049 167 K CA 1.827 58.138 56.287 0.040 0.000 0.933 167 K CB -0.715 31.790 32.500 0.008 0.000 0.717 167 K HN 0.429 nan 8.250 nan 0.000 0.442 168 D N 1.233 121.648 120.400 0.026 0.000 2.183 168 D HA -0.074 4.565 4.640 -0.001 0.000 0.203 168 D C 2.003 178.310 176.300 0.010 0.000 0.969 168 D CA 1.300 55.314 54.000 0.023 0.000 0.842 168 D CB 0.051 40.857 40.800 0.010 0.000 0.957 168 D HN 0.467 nan 8.370 nan 0.000 0.484 169 A N 0.789 123.620 122.820 0.018 0.000 1.929 169 A HA -0.119 4.201 4.320 -0.001 0.000 0.216 169 A C 2.501 180.093 177.584 0.012 0.000 1.176 169 A CA 0.724 52.783 52.037 0.037 0.000 0.628 169 A CB -0.793 18.255 19.000 0.080 0.000 0.816 169 A HN 0.287 nan 8.150 nan 0.000 0.444 170 C N -0.013 119.286 119.300 -0.003 0.000 2.425 170 C HA -0.093 4.366 4.460 -0.001 0.000 0.277 170 C C 2.652 177.678 174.990 0.060 0.000 1.280 170 C CA 1.134 60.144 59.018 -0.013 0.000 1.744 170 C CB -1.421 26.108 27.740 -0.351 0.000 1.989 170 C HN 0.636 nan 8.230 nan 0.000 0.491 171 N N 0.966 119.695 118.700 0.049 0.000 2.084 171 N HA -0.123 4.617 4.740 -0.001 0.000 0.190 171 N C 1.702 177.165 175.510 -0.078 0.000 1.030 171 N CA 1.282 54.364 53.050 0.053 0.000 0.849 171 N CB -0.628 37.905 38.487 0.075 0.000 1.012 171 N HN 0.506 nan 8.380 nan 0.000 0.423 172 E N 0.916 121.003 120.200 -0.188 0.000 2.110 172 E HA -0.007 4.343 4.350 -0.001 0.000 0.193 172 E C 1.745 177.943 176.600 -0.670 0.000 0.988 172 E CA 1.173 57.310 56.400 -0.437 0.000 0.804 172 E CB -0.361 28.995 29.700 -0.574 0.000 0.745 172 E HN 0.339 nan 8.360 nan 0.000 0.458 173 A N 0.167 122.664 122.820 -0.538 0.000 1.902 173 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 173 A C 2.287 179.615 177.584 -0.425 0.000 1.181 173 A CA 1.328 53.094 52.037 -0.451 0.000 0.623 173 A CB -0.672 18.125 19.000 -0.338 0.000 0.818 173 A HN 0.326 nan 8.150 nan 0.000 0.443 174 L N -1.277 119.764 121.223 -0.302 0.000 2.093 174 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 174 L C 2.888 179.753 176.870 -0.009 0.000 1.085 174 L CA 1.211 55.986 54.840 -0.108 0.000 0.755 174 L CB -0.411 41.653 42.059 0.007 0.000 0.904 174 L HN 0.364 nan 8.230 nan 0.000 0.435 175 R N -0.200 120.262 120.500 -0.064 0.000 2.070 175 R HA -0.207 4.133 4.340 -0.001 0.000 0.233 175 R C 2.099 178.403 176.300 0.007 0.000 1.137 175 R CA 1.814 57.895 56.100 -0.032 0.000 0.945 175 R CB -0.505 29.754 30.300 -0.069 0.000 0.845 175 R HN 0.330 nan 8.270 nan 0.000 0.430 176 D N 0.008 120.389 120.400 -0.032 0.000 2.106 176 D HA -0.230 4.410 4.640 -0.001 0.000 0.191 176 D C 1.666 178.089 176.300 0.204 0.000 0.997 176 D CA 1.149 55.200 54.000 0.085 0.000 0.834 176 D CB -0.225 40.654 40.800 0.132 0.000 0.956 176 D HN 0.202 nan 8.370 nan 0.000 0.448 177 W N 1.833 123.114 121.300 -0.032 0.000 2.342 177 W HA -0.175 4.484 4.660 -0.000 0.000 0.297 177 W C 2.805 179.415 176.519 0.151 0.000 1.213 177 W CA 2.702 60.073 57.345 0.043 0.000 1.251 177 W CB -0.919 28.504 29.460 -0.062 0.000 1.136 177 W HN 0.142 nan 8.180 nan 0.000 0.526 178 S N -1.276 114.502 115.700 0.131 0.000 2.440 178 S HA -0.069 4.400 4.470 -0.001 0.000 0.238 178 S C 1.921 176.625 174.600 0.173 0.000 1.010 178 S CA 1.384 59.584 58.200 0.001 0.000 0.972 178 S CB -0.876 62.315 63.200 -0.015 0.000 0.774 178 S HN 0.259 nan 8.310 nan 0.000 0.501 179 G N 0.519 109.430 108.800 0.184 0.000 2.850 179 G HA2 0.236 4.196 3.960 -0.001 0.000 0.211 179 G HA3 0.236 4.196 3.960 -0.001 0.000 0.211 179 G C 1.102 176.048 174.900 0.076 0.000 1.124 179 G CA 0.377 45.568 45.100 0.150 0.000 0.769 179 G HN 0.740 nan 8.290 nan 0.000 0.535 180 S N -0.085 115.690 115.700 0.126 0.000 2.701 180 S HA 0.107 4.576 4.470 -0.001 0.000 0.242 180 S C 1.732 176.355 174.600 0.038 0.000 1.025 180 S CA -0.068 58.160 58.200 0.048 0.000 1.016 180 S CB -0.596 62.692 63.200 0.147 0.000 0.977 180 S HN 0.462 nan 8.310 nan 0.000 0.546 181 Y N 1.733 122.014 120.300 -0.032 0.000 2.365 181 Y HA 0.020 4.570 4.550 -0.001 0.000 0.287 181 Y C 1.655 177.591 175.900 0.060 0.000 1.162 181 Y CA 1.053 59.089 58.100 -0.107 0.000 1.260 181 Y CB -1.081 37.002 38.460 -0.628 0.000 0.976 181 Y HN 0.313 nan 8.280 nan 0.000 0.548 182 E N 0.275 120.183 120.200 -0.488 0.000 2.106 182 E HA -0.122 4.227 4.350 -0.001 0.000 0.192 182 E C 1.869 178.443 176.600 -0.043 0.000 0.984 182 E CA 1.957 58.192 56.400 -0.275 0.000 0.806 182 E CB -0.054 29.422 29.700 -0.372 0.000 0.750 182 E HN 0.756 nan 8.360 nan 0.000 0.458 183 T N -2.718 111.838 114.554 0.002 0.000 2.971 183 T HA 0.447 4.797 4.350 -0.001 0.000 0.252 183 T C 0.419 175.203 174.700 0.141 0.000 1.022 183 T CA -0.065 62.072 62.100 0.061 0.000 0.980 183 T CB 0.730 69.617 68.868 0.033 0.000 1.044 183 T HN 0.083 nan 8.240 nan 0.000 0.501 184 A N 1.281 124.235 122.820 0.223 0.000 2.337 184 A HA 0.731 5.050 4.320 -0.001 0.000 0.331 184 A C -1.031 176.847 177.584 0.489 0.000 1.137 184 A CA -0.738 51.481 52.037 0.302 0.000 0.807 184 A CB 0.878 20.048 19.000 0.285 0.000 1.250 184 A HN 0.591 nan 8.150 nan 0.000 0.468 185 H N 0.263 119.487 119.070 0.257 0.000 2.495 185 H HA 0.511 5.066 4.556 -0.001 0.000 0.348 185 H C -1.787 173.513 175.328 -0.046 0.000 1.113 185 H CA -0.659 55.519 56.048 0.216 0.000 1.195 185 H CB 0.970 30.832 29.762 0.167 0.000 1.521 185 H HN 0.558 nan 8.280 nan 0.000 0.509 186 Y N 5.795 125.308 120.300 -1.312 0.000 2.504 186 Y HA 0.212 4.762 4.550 -0.001 0.000 0.351 186 Y C -0.431 174.822 175.900 -1.078 0.000 0.988 186 Y CA -1.137 56.194 58.100 -1.281 0.000 1.239 186 Y CB 0.296 37.623 38.460 -1.888 0.000 1.128 186 Y HN 0.798 nan 8.280 nan 0.000 0.525 187 M N 8.566 127.772 119.600 -0.656 0.000 2.974 187 M HA 0.242 4.722 4.480 -0.001 0.000 0.301 187 M C -0.993 174.974 176.300 -0.554 0.000 1.409 187 M CA -0.271 54.773 55.300 -0.427 0.000 1.515 187 M CB -0.326 32.243 32.600 -0.051 0.000 1.163 187 M HN 0.710 nan 8.290 nan 0.000 0.520 188 L N 2.587 123.116 121.223 -1.156 0.000 2.525 188 L HA 0.099 4.439 4.340 -0.001 0.000 0.278 188 L C 1.310 177.761 176.870 -0.699 0.000 1.218 188 L CA 0.285 54.435 54.840 -1.151 0.000 0.878 188 L CB 0.900 42.066 42.059 -1.488 0.000 1.127 188 L HN 0.785 nan 8.230 nan 0.000 0.492 189 G N 2.140 110.414 108.800 -0.877 0.000 2.985 189 G HA2 0.027 3.987 3.960 -0.001 0.000 0.209 189 G HA3 0.027 3.987 3.960 -0.001 0.000 0.209 189 G C 0.429 174.953 174.900 -0.625 0.000 1.165 189 G CA 0.539 44.866 45.100 -1.288 0.000 0.776 189 G HN 0.578 nan 8.290 nan 0.000 0.541 190 T N -1.750 112.529 114.554 -0.458 0.000 2.778 190 T HA 0.535 4.885 4.350 -0.001 0.000 0.293 190 T C -0.466 174.116 174.700 -0.198 0.000 1.144 190 T CA 0.188 62.104 62.100 -0.306 0.000 1.010 190 T CB 1.355 69.971 68.868 -0.420 0.000 1.325 190 T HN 0.169 nan 8.240 nan 0.000 0.515 191 A N 1.193 123.949 122.820 -0.107 0.000 3.033 191 A HA 0.697 5.017 4.320 -0.001 0.000 0.250 191 A C 0.547 178.113 177.584 -0.030 0.000 1.633 191 A CA 0.386 52.390 52.037 -0.056 0.000 1.290 191 A CB -1.528 17.451 19.000 -0.035 0.000 1.048 191 A HN 1.080 nan 8.150 nan 0.000 0.648 192 A N -0.824 121.971 122.820 -0.041 0.000 2.566 192 A HA 0.976 5.295 4.320 -0.001 0.000 0.291 192 A C 0.570 178.181 177.584 0.045 0.000 1.278 192 A CA -0.083 51.995 52.037 0.069 0.000 0.711 192 A CB 0.153 19.246 19.000 0.156 0.000 1.332 192 A HN 2.286 nan 8.150 nan 0.000 0.478 193 G N -1.404 107.443 108.800 0.078 0.000 2.660 193 G HA2 0.053 4.013 3.960 -0.001 0.000 0.215 193 G HA3 0.053 4.013 3.960 -0.001 0.000 0.215 193 G C -3.069 171.776 174.900 -0.092 0.000 1.345 193 G CA -0.220 44.696 45.100 -0.307 0.000 0.877 193 G HN 0.981 nan 8.290 nan 0.000 0.549 194 P HA 0.296 nan 4.420 nan 0.000 0.274 194 P C -0.160 177.201 177.300 0.102 0.000 1.231 194 P CA -0.072 63.052 63.100 0.041 0.000 0.790 194 P CB 0.736 32.463 31.700 0.045 0.000 0.951 195 H N 4.394 123.429 119.070 -0.058 0.000 2.948 195 H HA 0.042 4.598 4.556 -0.001 0.000 0.351 195 H C -1.505 173.737 175.328 -0.143 0.000 1.079 195 H CA -0.561 55.422 56.048 -0.108 0.000 1.407 195 H CB 0.262 29.924 29.762 -0.167 0.000 1.373 195 H HN 0.254 nan 8.280 nan 0.000 0.605 196 P HA 0.004 nan 4.420 nan 0.000 0.263 196 P C 0.273 177.203 177.300 -0.617 0.000 1.448 196 P CA 0.222 62.674 63.100 -1.079 0.000 0.983 196 P CB -0.074 30.930 31.700 -1.159 0.000 1.481 197 Y N 1.668 121.784 120.300 -0.307 0.000 2.128 197 Y HA -0.120 4.430 4.550 -0.001 0.000 0.284 197 Y C -0.264 175.502 175.900 -0.223 0.000 1.154 197 Y CA 2.113 60.049 58.100 -0.274 0.000 1.149 197 Y CB -2.497 35.819 38.460 -0.239 0.000 0.976 197 Y HN 0.170 nan 8.280 nan 0.000 0.505 198 P HA -0.142 nan 4.420 nan 0.000 0.216 198 P C 1.539 178.838 177.300 -0.001 0.000 1.150 198 P CA 2.372 65.498 63.100 0.042 0.000 0.837 198 P CB -0.087 31.717 31.700 0.173 0.000 0.786 199 T N -1.033 113.512 114.554 -0.015 0.000 2.851 199 T HA -0.006 4.344 4.350 -0.001 0.000 0.262 199 T C 1.770 176.235 174.700 -0.391 0.000 1.043 199 T CA 0.854 62.906 62.100 -0.080 0.000 1.140 199 T CB -0.723 68.112 68.868 -0.055 0.000 0.872 199 T HN 0.035 nan 8.240 nan 0.000 0.446 200 I N 0.822 120.972 120.570 -0.700 0.000 2.163 200 I HA -0.135 4.034 4.170 -0.001 0.000 0.240 200 I C 2.428 178.167 176.117 -0.630 0.000 1.081 200 I CA 0.924 61.566 61.300 -1.097 0.000 1.353 200 I CB -0.349 37.016 38.000 -1.059 0.000 1.054 200 I HN 0.056 nan 8.210 nan 0.000 0.407 201 V N 1.140 120.888 119.914 -0.276 0.000 2.392 201 V HA -0.297 3.823 4.120 -0.001 0.000 0.249 201 V C 2.596 178.700 176.094 0.016 0.000 1.059 201 V CA 2.081 64.350 62.300 -0.052 0.000 1.051 201 V CB -0.947 30.864 31.823 -0.020 0.000 0.658 201 V HN 0.462 nan 8.190 nan 0.000 0.455 202 R N 0.224 120.703 120.500 -0.035 0.000 2.066 202 R HA -0.155 4.184 4.340 -0.001 0.000 0.232 202 R C 2.210 178.568 176.300 0.098 0.000 1.131 202 R CA 1.595 57.713 56.100 0.029 0.000 0.955 202 R CB -0.227 30.076 30.300 0.004 0.000 0.851 202 R HN 0.424 nan 8.270 nan 0.000 0.432 203 E N 0.122 120.354 120.200 0.055 0.000 2.204 203 E HA -0.150 4.200 4.350 -0.001 0.000 0.195 203 E C 1.504 178.365 176.600 0.434 0.000 0.990 203 E CA 0.839 57.354 56.400 0.192 0.000 0.821 203 E CB -0.091 29.736 29.700 0.212 0.000 0.750 203 E HN 0.354 nan 8.360 nan 0.000 0.477 204 F N 0.307 120.409 119.950 0.253 0.000 2.797 204 F HA 0.100 4.626 4.527 -0.001 0.000 0.302 204 F C 1.818 177.799 175.800 0.302 0.000 1.130 204 F CA 0.394 58.612 58.000 0.363 0.000 1.387 204 F CB 0.258 39.417 39.000 0.264 0.000 1.107 204 F HN -0.051 nan 8.300 nan 0.000 0.577 205 Q N -0.802 119.221 119.800 0.372 0.000 2.185 205 Q HA 0.111 4.451 4.340 -0.001 0.000 0.234 205 Q C 2.136 178.253 176.000 0.195 0.000 0.819 205 Q CA -0.039 55.919 55.803 0.258 0.000 0.961 205 Q CB 0.251 29.119 28.738 0.217 0.000 1.140 205 Q HN 0.384 nan 8.270 nan 0.000 0.492 206 R N 1.595 122.218 120.500 0.205 0.000 2.200 206 R HA -0.104 4.236 4.340 -0.001 0.000 0.234 206 R C 2.008 178.377 176.300 0.116 0.000 1.127 206 R CA 1.374 57.567 56.100 0.156 0.000 0.989 206 R CB -0.024 30.377 30.300 0.169 0.000 0.869 206 R HN 0.127 nan 8.270 nan 0.000 0.459 207 M N -0.361 119.305 119.600 0.111 0.000 2.374 207 M HA -0.081 4.399 4.480 -0.001 0.000 0.264 207 M C 1.662 177.996 176.300 0.056 0.000 1.067 207 M CA 1.459 56.793 55.300 0.056 0.000 1.103 207 M CB -0.710 31.895 32.600 0.009 0.000 1.402 207 M HN 0.196 nan 8.290 nan 0.000 0.444 208 I N 1.514 122.134 120.570 0.084 0.000 2.142 208 I HA -0.172 3.997 4.170 -0.001 0.000 0.240 208 I C 2.801 178.984 176.117 0.111 0.000 1.078 208 I CA 1.595 62.950 61.300 0.091 0.000 1.343 208 I CB -1.097 36.962 38.000 0.098 0.000 1.046 208 I HN 0.431 nan 8.210 nan 0.000 0.405 209 G N -0.024 108.852 108.800 0.127 0.000 2.421 209 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.217 209 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.217 209 G C 1.528 176.414 174.900 -0.023 0.000 1.143 209 G CA 0.344 45.540 45.100 0.160 0.000 0.784 209 G HN 0.385 nan 8.290 nan 0.000 0.541 210 E N 0.235 120.412 120.200 -0.038 0.000 2.106 210 E HA -0.074 4.275 4.350 -0.001 0.000 0.192 210 E C 2.385 178.959 176.600 -0.043 0.000 0.984 210 E CA 0.863 57.214 56.400 -0.082 0.000 0.806 210 E CB -0.018 29.660 29.700 -0.036 0.000 0.750 210 E HN 0.536 nan 8.360 nan 0.000 0.458 211 E N -0.025 120.177 120.200 0.003 0.000 2.028 211 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 211 E C 2.159 178.778 176.600 0.033 0.000 0.988 211 E CA 1.510 57.918 56.400 0.013 0.000 0.799 211 E CB -0.006 29.708 29.700 0.023 0.000 0.755 211 E HN 0.150 nan 8.360 nan 0.000 0.447 212 T N 1.351 115.954 114.554 0.082 0.000 2.635 212 T HA -0.254 4.096 4.350 -0.001 0.000 0.267 212 T C 1.814 176.610 174.700 0.159 0.000 1.040 212 T CA 1.714 63.897 62.100 0.137 0.000 1.156 212 T CB -0.217 68.808 68.868 0.261 0.000 0.863 212 T HN 0.136 nan 8.240 nan 0.000 0.430 213 K N 1.016 121.510 120.400 0.157 0.000 2.009 213 K HA -0.107 4.213 4.320 -0.001 0.000 0.210 213 K C 2.518 179.138 176.600 0.032 0.000 1.049 213 K CA 1.471 57.819 56.287 0.102 0.000 0.929 213 K CB -0.377 31.961 32.500 -0.271 0.000 0.714 213 K HN 0.299 nan 8.250 nan 0.000 0.440 214 A N 0.866 123.680 122.820 -0.010 0.000 1.930 214 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 214 A C 2.008 179.585 177.584 -0.012 0.000 1.175 214 A CA 1.436 53.466 52.037 -0.013 0.000 0.627 214 A CB -0.428 18.561 19.000 -0.018 0.000 0.815 214 A HN 0.500 nan 8.150 nan 0.000 0.443 215 Q N -1.283 118.510 119.800 -0.012 0.000 2.079 215 Q HA -0.087 4.253 4.340 -0.001 0.000 0.200 215 Q C 1.987 177.932 176.000 -0.092 0.000 0.974 215 Q CA 1.341 57.122 55.803 -0.035 0.000 0.840 215 Q CB -0.237 28.486 28.738 -0.025 0.000 0.898 215 Q HN 0.635 nan 8.270 nan 0.000 0.430 216 I N 0.214 120.721 120.570 -0.106 0.000 2.315 216 I HA -0.216 3.953 4.170 -0.001 0.000 0.248 216 I C 1.679 177.736 176.117 -0.101 0.000 1.117 216 I CA 0.873 62.056 61.300 -0.195 0.000 1.404 216 I CB -0.070 37.843 38.000 -0.145 0.000 1.071 216 I HN 0.164 nan 8.210 nan 0.000 0.419 217 L N 0.300 121.503 121.223 -0.032 0.000 2.083 217 L HA -0.232 4.107 4.340 -0.001 0.000 0.209 217 L C 2.122 178.982 176.870 -0.017 0.000 1.083 217 L CA 2.017 56.850 54.840 -0.011 0.000 0.752 217 L CB -1.388 40.674 42.059 0.004 0.000 0.899 217 L HN 0.388 nan 8.230 nan 0.000 0.433 218 D N -0.893 119.492 120.400 -0.025 0.000 2.123 218 D HA -0.160 4.479 4.640 -0.001 0.000 0.200 218 D C 2.085 178.378 176.300 -0.012 0.000 0.976 218 D CA 1.274 55.265 54.000 -0.015 0.000 0.831 218 D CB 0.228 41.020 40.800 -0.012 0.000 0.974 218 D HN 0.184 nan 8.370 nan 0.000 0.469 219 K N -0.531 119.849 120.400 -0.034 0.000 2.186 219 K HA 0.070 4.390 4.320 -0.001 0.000 0.202 219 K C 1.437 178.050 176.600 0.022 0.000 1.052 219 K CA 0.775 57.062 56.287 -0.001 0.000 0.965 219 K CB 0.326 32.820 32.500 -0.010 0.000 0.746 219 K HN 0.081 nan 8.250 nan 0.000 0.457 220 E N -0.891 119.298 120.200 -0.019 0.000 2.539 220 E HA 0.093 4.443 4.350 -0.001 0.000 0.215 220 E C 0.800 177.407 176.600 0.012 0.000 0.965 220 E CA 0.441 56.851 56.400 0.017 0.000 1.019 220 E CB 1.377 31.083 29.700 0.010 0.000 1.059 220 E HN 0.381 nan 8.360 nan 0.000 0.496 221 G N 3.071 111.873 108.800 0.002 0.000 2.175 221 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.265 221 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.265 221 G C 0.361 175.268 174.900 0.010 0.000 0.979 221 G CA 1.218 46.322 45.100 0.008 0.000 0.663 221 G HN 0.380 nan 8.290 nan 0.000 0.533 222 R N -1.637 118.868 120.500 0.008 0.000 2.716 222 R HA 0.718 5.058 4.340 -0.001 0.000 0.271 222 R C -0.507 175.805 176.300 0.021 0.000 1.028 222 R CA -1.323 54.787 56.100 0.017 0.000 0.883 222 R CB 0.748 31.058 30.300 0.016 0.000 1.250 222 R HN 0.134 nan 8.270 nan 0.000 0.465 223 L N 2.028 123.276 121.223 0.042 0.000 2.417 223 L HA 0.405 4.744 4.340 -0.001 0.000 0.268 223 L C -1.690 175.180 176.870 0.001 0.000 1.158 223 L CA -2.003 52.877 54.840 0.066 0.000 0.819 223 L CB 0.496 42.624 42.059 0.115 0.000 1.112 223 L HN 0.523 nan 8.230 nan 0.000 0.458 224 P HA 0.024 nan 4.420 nan 0.000 0.272 224 P C -0.476 176.767 177.300 -0.095 0.000 1.240 224 P CA -0.279 62.766 63.100 -0.093 0.000 0.791 224 P CB 0.917 32.515 31.700 -0.170 0.000 0.978 225 D N -0.558 119.801 120.400 -0.069 0.000 2.213 225 D HA 0.139 4.779 4.640 -0.001 0.000 0.205 225 D C 0.591 176.832 176.300 -0.100 0.000 0.961 225 D CA 1.158 55.119 54.000 -0.064 0.000 0.853 225 D CB 0.291 41.068 40.800 -0.038 0.000 0.967 225 D HN 0.481 nan 8.370 nan 0.000 0.496 226 A N 0.145 122.894 122.820 -0.117 0.000 2.589 226 A HA 0.516 4.835 4.320 -0.001 0.000 0.296 226 A C -1.075 176.416 177.584 -0.155 0.000 1.062 226 A CA -0.735 51.216 52.037 -0.143 0.000 0.686 226 A CB 1.651 20.599 19.000 -0.086 0.000 1.282 226 A HN -0.042 nan 8.150 nan 0.000 0.404 227 V N -0.275 119.526 119.914 -0.189 0.000 2.495 227 V HA 0.906 5.025 4.120 -0.001 0.000 0.298 227 V C -0.699 175.415 176.094 0.034 0.000 1.031 227 V CA -0.650 61.585 62.300 -0.110 0.000 0.871 227 V CB 0.993 32.689 31.823 -0.212 0.000 0.988 227 V HN 0.692 nan 8.190 nan 0.000 0.432 228 I N 4.022 124.644 120.570 0.087 0.000 2.569 228 I HA 0.946 5.116 4.170 -0.001 0.000 0.296 228 I C 0.195 176.383 176.117 0.119 0.000 1.028 228 I CA -0.662 60.713 61.300 0.125 0.000 1.082 228 I CB 2.060 40.126 38.000 0.109 0.000 1.264 228 I HN 1.044 nan 8.210 nan 0.000 0.429 229 A N 3.645 126.527 122.820 0.103 0.000 2.574 229 A HA 0.685 5.005 4.320 -0.001 0.000 0.297 229 A C -0.492 177.072 177.584 -0.033 0.000 1.062 229 A CA -0.736 51.294 52.037 -0.011 0.000 0.686 229 A CB 0.997 19.907 19.000 -0.149 0.000 1.285 229 A HN 0.957 nan 8.150 nan 0.000 0.403 230 C N 0.455 119.729 119.300 -0.045 0.000 2.595 230 C HA 0.776 5.236 4.460 -0.001 0.000 0.384 230 C C 0.158 175.084 174.990 -0.107 0.000 1.289 230 C CA -0.551 58.443 59.018 -0.041 0.000 2.372 230 C CB -0.092 27.638 27.740 -0.017 0.000 2.593 230 C HN 0.719 nan 8.230 nan 0.000 0.639 231 V N 3.334 123.189 119.914 -0.099 0.000 2.419 231 V HA 0.574 4.694 4.120 -0.001 0.000 0.287 231 V C 0.822 176.863 176.094 -0.089 0.000 1.017 231 V CA 0.675 62.895 62.300 -0.135 0.000 0.844 231 V CB 0.843 32.568 31.823 -0.163 0.000 1.011 231 V HN 1.271 nan 8.190 nan 0.000 0.429 232 G N 3.198 111.961 108.800 -0.061 0.000 2.641 232 G HA2 0.269 4.228 3.960 -0.001 0.000 0.211 232 G HA3 0.269 4.228 3.960 -0.001 0.000 0.211 232 G C 1.163 176.116 174.900 0.089 0.000 1.190 232 G CA 0.952 46.048 45.100 -0.007 0.000 0.842 232 G HN 0.835 nan 8.290 nan 0.000 0.585 233 G N -1.447 107.372 108.800 0.032 0.000 2.728 233 G HA2 0.411 4.370 3.960 -0.001 0.000 0.203 233 G HA3 0.411 4.370 3.960 -0.001 0.000 0.203 233 G C 1.009 175.933 174.900 0.040 0.000 1.073 233 G CA 0.852 45.972 45.100 0.032 0.000 0.778 233 G HN 1.604 nan 8.290 nan 0.000 0.553 234 G N 0.198 108.997 108.800 -0.001 0.000 2.205 234 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.180 234 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.180 234 G C 1.529 176.511 174.900 0.137 0.000 1.004 234 G CA 1.032 46.180 45.100 0.080 0.000 0.670 234 G HN 1.171 nan 8.290 nan 0.000 0.496 235 S N 1.474 117.206 115.700 0.053 0.000 2.345 235 S HA -0.147 4.323 4.470 -0.001 0.000 0.220 235 S C 2.202 176.824 174.600 0.037 0.000 1.031 235 S CA 1.710 59.959 58.200 0.081 0.000 0.996 235 S CB -0.679 62.598 63.200 0.129 0.000 0.882 235 S HN 0.956 nan 8.310 nan 0.000 0.445 236 N N 3.214 121.836 118.700 -0.130 0.000 2.166 236 N HA -0.140 4.600 4.740 -0.001 0.000 0.186 236 N C 1.956 177.294 175.510 -0.285 0.000 1.019 236 N CA 1.504 54.291 53.050 -0.439 0.000 0.856 236 N CB -0.654 37.163 38.487 -1.117 0.000 0.993 236 N HN 0.550 nan 8.380 nan 0.000 0.426 237 A N 1.526 124.158 122.820 -0.314 0.000 1.858 237 A HA -0.082 4.237 4.320 -0.001 0.000 0.216 237 A C 2.293 179.458 177.584 -0.698 0.000 1.190 237 A CA 1.269 52.955 52.037 -0.586 0.000 0.617 237 A CB -0.810 17.833 19.000 -0.595 0.000 0.827 237 A HN 0.315 nan 8.150 nan 0.000 0.443 238 I N 0.235 120.681 120.570 -0.208 0.000 2.361 238 I HA -0.095 4.074 4.170 -0.001 0.000 0.251 238 I C 2.294 178.399 176.117 -0.019 0.000 1.133 238 I CA 1.288 62.525 61.300 -0.105 0.000 1.413 238 I CB -0.562 37.363 38.000 -0.124 0.000 1.073 238 I HN 0.251 nan 8.210 nan 0.000 0.424 239 G N 0.002 108.793 108.800 -0.016 0.000 2.422 239 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.218 239 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.218 239 G C 1.603 176.558 174.900 0.091 0.000 1.146 239 G CA 1.099 46.237 45.100 0.063 0.000 0.769 239 G HN 0.399 nan 8.290 nan 0.000 0.547 240 M N -0.217 119.406 119.600 0.040 0.000 2.193 240 M HA 0.267 4.747 4.480 -0.001 0.000 0.265 240 M C 1.960 178.531 176.300 0.452 0.000 1.071 240 M CA 0.901 56.313 55.300 0.186 0.000 1.140 240 M CB -0.396 32.265 32.600 0.102 0.000 1.369 240 M HN 0.086 nan 8.290 nan 0.000 0.423 241 F N 0.776 120.850 119.950 0.206 0.000 2.113 241 F HA 0.085 4.611 4.527 -0.001 0.000 0.297 241 F C 2.574 178.507 175.800 0.222 0.000 1.103 241 F CA 0.708 58.845 58.000 0.228 0.000 1.248 241 F CB -2.039 37.060 39.000 0.166 0.000 0.999 241 F HN 0.286 nan 8.300 nan 0.000 0.475 242 A N 0.482 123.510 122.820 0.347 0.000 1.900 242 A HA -0.384 3.936 4.320 -0.001 0.000 0.225 242 A C 1.981 179.648 177.584 0.138 0.000 1.414 242 A CA 2.736 54.897 52.037 0.206 0.000 0.702 242 A CB -1.500 17.587 19.000 0.146 0.000 0.845 242 A HN 0.355 nan 8.150 nan 0.000 0.478 243 D N -2.435 117.993 120.400 0.046 0.000 2.350 243 D HA 0.006 4.646 4.640 -0.001 0.000 0.216 243 D C 1.061 177.202 176.300 -0.264 0.000 0.968 243 D CA 0.711 54.623 54.000 -0.146 0.000 0.894 243 D CB -0.156 40.466 40.800 -0.296 0.000 0.909 243 D HN 0.476 nan 8.370 nan 0.000 0.520 244 F N -0.713 119.289 119.950 0.086 0.000 2.731 244 F HA 0.308 4.835 4.527 -0.001 0.000 0.298 244 F C 1.828 177.645 175.800 0.029 0.000 1.106 244 F CA -0.253 57.776 58.000 0.048 0.000 1.329 244 F CB -0.020 39.003 39.000 0.038 0.000 1.100 244 F HN -0.064 nan 8.300 nan 0.000 0.592 245 I N 0.553 121.243 120.570 0.201 0.000 2.185 245 I HA -0.384 3.786 4.170 -0.001 0.000 0.246 245 I C 1.690 177.866 176.117 0.099 0.000 1.088 245 I CA 1.401 62.780 61.300 0.132 0.000 1.347 245 I CB -0.291 37.795 38.000 0.142 0.000 1.041 245 I HN 0.160 nan 8.210 nan 0.000 0.415 246 N N 0.169 118.924 118.700 0.091 0.000 2.463 246 N HA -0.042 4.698 4.740 -0.001 0.000 0.181 246 N C -0.051 175.500 175.510 0.067 0.000 1.078 246 N CA 0.679 53.771 53.050 0.070 0.000 0.902 246 N CB -0.123 38.398 38.487 0.057 0.000 0.970 246 N HN 0.301 nan 8.380 nan 0.000 0.451 247 D N 0.844 121.301 120.400 0.095 0.000 2.517 247 D HA 0.033 4.673 4.640 -0.001 0.000 0.220 247 D C 1.157 177.501 176.300 0.074 0.000 1.158 247 D CA 0.086 54.146 54.000 0.100 0.000 0.992 247 D CB 0.508 41.416 40.800 0.179 0.000 1.058 247 D HN 0.249 nan 8.370 nan 0.000 0.516 248 T N -1.925 112.656 114.554 0.045 0.000 2.869 248 T HA -0.242 4.108 4.350 -0.001 0.000 0.270 248 T C 1.942 176.644 174.700 0.004 0.000 1.082 248 T CA 1.379 63.491 62.100 0.020 0.000 1.123 248 T CB -0.090 68.787 68.868 0.016 0.000 0.856 248 T HN 0.256 nan 8.240 nan 0.000 0.499 249 S N 0.433 116.141 115.700 0.013 0.000 2.515 249 S HA 0.103 4.573 4.470 -0.001 0.000 0.231 249 S C 0.682 175.269 174.600 -0.022 0.000 0.987 249 S CA -0.273 57.926 58.200 -0.001 0.000 0.936 249 S CB -0.614 62.592 63.200 0.009 0.000 0.766 249 S HN 0.392 nan 8.310 nan 0.000 0.528 250 V N 2.386 122.287 119.914 -0.022 0.000 2.406 250 V HA 0.609 4.729 4.120 -0.001 0.000 0.272 250 V C 1.067 177.081 176.094 -0.133 0.000 1.043 250 V CA -0.436 61.813 62.300 -0.086 0.000 0.915 250 V CB 0.558 32.324 31.823 -0.094 0.000 0.988 250 V HN 0.446 nan 8.190 nan 0.000 0.466 251 G N 5.168 113.874 108.800 -0.157 0.000 2.442 251 G HA2 0.526 4.485 3.960 -0.001 0.000 0.249 251 G HA3 0.526 4.485 3.960 -0.001 0.000 0.249 251 G C -0.669 174.053 174.900 -0.296 0.000 1.263 251 G CA -0.458 44.530 45.100 -0.187 0.000 0.846 251 G HN 0.628 nan 8.290 nan 0.000 0.555 252 L N 2.382 123.358 121.223 -0.411 0.000 2.319 252 L HA 0.492 4.832 4.340 -0.001 0.000 0.281 252 L C -0.402 176.078 176.870 -0.650 0.000 1.005 252 L CA -0.501 53.873 54.840 -0.775 0.000 0.828 252 L CB 1.688 43.049 42.059 -1.163 0.000 1.227 252 L HN 0.317 nan 8.230 nan 0.000 0.415 253 I N 2.424 122.747 120.570 -0.413 0.000 2.418 253 I HA 0.502 4.672 4.170 -0.001 0.000 0.287 253 I C 0.376 176.447 176.117 -0.076 0.000 1.008 253 I CA -0.449 60.683 61.300 -0.280 0.000 1.104 253 I CB 2.088 39.997 38.000 -0.152 0.000 1.264 253 I HN 0.614 nan 8.210 nan 0.000 0.438 254 G N 5.375 113.977 108.800 -0.331 0.000 2.379 254 G HA2 0.615 4.575 3.960 -0.001 0.000 0.327 254 G HA3 0.615 4.575 3.960 -0.001 0.000 0.327 254 G C -0.900 173.980 174.900 -0.033 0.000 1.145 254 G CA -0.386 44.666 45.100 -0.080 0.000 0.905 254 G HN 0.329 nan 8.290 nan 0.000 0.466 255 V N 2.642 122.560 119.914 0.007 0.000 2.378 255 V HA 0.331 4.451 4.120 -0.001 0.000 0.288 255 V C -0.034 176.077 176.094 0.028 0.000 1.016 255 V CA -0.760 61.543 62.300 0.006 0.000 0.840 255 V CB 1.097 32.936 31.823 0.027 0.000 0.994 255 V HN 0.797 nan 8.190 nan 0.000 0.431 256 E N 6.234 126.461 120.200 0.045 0.000 2.250 256 E HA 0.405 4.755 4.350 -0.001 0.000 0.269 256 E C -2.539 174.066 176.600 0.008 0.000 1.018 256 E CA -2.043 54.363 56.400 0.011 0.000 0.873 256 E CB 1.546 31.272 29.700 0.043 0.000 1.134 256 E HN 0.420 nan 8.360 nan 0.000 0.403 257 P HA 0.047 nan 4.420 nan 0.000 0.276 257 P C 0.018 177.369 177.300 0.085 0.000 1.235 257 P CA -0.070 62.980 63.100 -0.083 0.000 0.772 257 P CB 1.018 32.531 31.700 -0.311 0.000 0.871 258 G N 2.073 110.967 108.800 0.155 0.000 3.088 258 G HA2 0.312 4.272 3.960 -0.001 0.000 0.217 258 G HA3 0.312 4.272 3.960 -0.001 0.000 0.217 258 G C 0.946 175.956 174.900 0.183 0.000 1.159 258 G CA 0.406 45.587 45.100 0.136 0.000 0.760 258 G HN 0.800 nan 8.290 nan 0.000 0.550 259 G N 0.936 109.840 108.800 0.173 0.000 2.672 259 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.324 259 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.324 259 G C 0.896 175.931 174.900 0.226 0.000 1.286 259 G CA 0.623 45.843 45.100 0.200 0.000 1.004 259 G HN 0.396 nan 8.290 nan 0.000 0.548 260 H N 2.510 121.753 119.070 0.288 0.000 2.556 260 H HA 0.396 4.951 4.556 -0.000 0.000 0.268 260 H C 1.529 176.910 175.328 0.089 0.000 0.996 260 H CA 1.466 57.594 56.048 0.134 0.000 1.157 260 H CB -0.325 29.453 29.762 0.027 0.000 1.355 260 H HN 1.776 nan 8.280 nan 0.000 0.597 261 G N 0.046 108.966 108.800 0.200 0.000 2.653 261 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.656 261 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.656 261 G C 0.435 175.371 174.900 0.060 0.000 1.419 261 G CA -0.509 44.652 45.100 0.102 0.000 0.862 261 G HN -0.012 nan 8.290 nan 0.000 0.639 262 I N 1.546 122.067 120.570 -0.081 0.000 2.151 262 I HA -0.164 4.006 4.170 -0.001 0.000 0.243 262 I C 2.904 178.948 176.117 -0.121 0.000 1.080 262 I CA 2.436 63.564 61.300 -0.287 0.000 1.339 262 I CB -0.811 36.837 38.000 -0.586 0.000 1.039 262 I HN 0.879 nan 8.210 nan 0.000 0.409 263 E N 1.090 121.243 120.200 -0.078 0.000 2.333 263 E HA -0.218 4.132 4.350 -0.001 0.000 0.198 263 E C 1.713 178.327 176.600 0.023 0.000 1.007 263 E CA 1.793 58.177 56.400 -0.026 0.000 0.845 263 E CB -0.951 28.737 29.700 -0.020 0.000 0.766 263 E HN 0.622 nan 8.360 nan 0.000 0.507 264 T N -3.456 111.131 114.554 0.055 0.000 3.067 264 T HA 0.285 4.635 4.350 -0.001 0.000 0.261 264 T C 1.663 176.413 174.700 0.084 0.000 1.110 264 T CA 1.040 63.180 62.100 0.067 0.000 1.113 264 T CB -0.113 68.812 68.868 0.094 0.000 0.917 264 T HN 0.390 nan 8.240 nan 0.000 0.499 265 G N 1.304 110.192 108.800 0.147 0.000 2.234 265 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.260 265 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.260 265 G C 0.030 174.966 174.900 0.059 0.000 0.987 265 G CA 0.179 45.365 45.100 0.143 0.000 0.625 265 G HN 0.628 nan 8.290 nan 0.000 0.532 266 E N 1.155 121.416 120.200 0.101 0.000 2.069 266 E HA 0.496 4.846 4.350 -0.001 0.000 0.254 266 E C 0.451 177.162 176.600 0.184 0.000 1.088 266 E CA -0.099 56.324 56.400 0.038 0.000 1.017 266 E CB 0.007 29.689 29.700 -0.029 0.000 1.226 266 E HN 0.896 nan 8.360 nan 0.000 0.458 267 H N -1.889 117.250 119.070 0.116 0.000 3.220 267 H HA 0.757 5.312 4.556 -0.001 0.000 0.299 267 H C 0.334 175.690 175.328 0.047 0.000 1.604 267 H CA -1.353 54.751 56.048 0.093 0.000 1.260 267 H CB 1.142 30.930 29.762 0.043 0.000 1.846 267 H HN 0.120 nan 8.280 nan 0.000 0.632 268 G N -1.234 107.679 108.800 0.187 0.000 5.077 268 G HA2 0.502 4.462 3.960 -0.001 0.000 0.230 268 G HA3 0.502 4.462 3.960 -0.001 0.000 0.230 268 G C -0.625 174.364 174.900 0.148 0.000 0.924 268 G CA 0.045 45.183 45.100 0.063 0.000 0.770 268 G HN 0.825 nan 8.290 nan 0.000 0.512 269 A N 1.698 124.754 122.820 0.393 0.000 3.150 269 A HA 0.683 5.002 4.320 -0.001 0.000 0.328 269 A C -0.954 176.759 177.584 0.215 0.000 1.104 269 A CA -1.256 50.925 52.037 0.241 0.000 0.937 269 A CB 0.930 20.065 19.000 0.225 0.000 1.073 269 A HN 0.152 nan 8.150 nan 0.000 0.497 270 P HA -0.178 nan 4.420 nan 0.000 0.218 270 P C 1.654 178.940 177.300 -0.024 0.000 1.149 270 P CA 0.574 63.704 63.100 0.050 0.000 0.817 270 P CB 0.262 31.951 31.700 -0.018 0.000 0.785 271 L N -0.677 120.493 121.223 -0.088 0.000 2.012 271 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 271 L C 2.176 178.930 176.870 -0.194 0.000 1.073 271 L CA 1.857 56.582 54.840 -0.191 0.000 0.748 271 L CB -0.239 41.619 42.059 -0.334 0.000 0.891 271 L HN -0.131 nan 8.230 nan 0.000 0.431 272 K N -1.775 118.494 120.400 -0.219 0.000 2.354 272 K HA 0.141 4.461 4.320 -0.001 0.000 0.194 272 K C 0.549 176.733 176.600 -0.693 0.000 1.045 272 K CA 0.502 56.532 56.287 -0.429 0.000 1.026 272 K CB 0.334 32.528 32.500 -0.510 0.000 0.866 272 K HN 0.452 nan 8.250 nan 0.000 0.530 273 H N -0.829 118.237 119.070 -0.007 0.000 2.665 273 H HA 0.326 4.881 4.556 -0.001 0.000 0.248 273 H C 0.541 175.927 175.328 0.097 0.000 1.175 273 H CA -0.090 55.966 56.048 0.015 0.000 0.952 273 H CB 0.976 30.668 29.762 -0.116 0.000 1.883 273 H HN 0.069 nan 8.280 nan 0.000 0.623 274 G N 0.253 109.119 108.800 0.110 0.000 3.175 274 G HA2 0.564 4.524 3.960 -0.001 0.000 0.255 274 G HA3 0.564 4.524 3.960 -0.001 0.000 0.255 274 G C -0.802 174.129 174.900 0.052 0.000 1.352 274 G CA -0.815 44.338 45.100 0.088 0.000 1.037 274 G HN 0.153 nan 8.290 nan 0.000 0.556 275 R N -0.793 119.732 120.500 0.042 0.000 2.686 275 R HA 0.515 4.855 4.340 -0.001 0.000 0.283 275 R C -0.834 175.500 176.300 0.057 0.000 0.978 275 R CA -0.585 55.544 56.100 0.048 0.000 0.897 275 R CB 2.131 32.455 30.300 0.041 0.000 1.192 275 R HN 0.358 nan 8.270 nan 0.000 0.457 276 V N 3.239 123.207 119.914 0.090 0.000 2.617 276 V HA 0.302 4.422 4.120 -0.001 0.000 0.304 276 V C 0.949 177.088 176.094 0.075 0.000 1.040 276 V CA 1.013 63.388 62.300 0.124 0.000 1.149 276 V CB 0.661 32.595 31.823 0.184 0.000 0.914 276 V HN 0.965 nan 8.190 nan 0.000 0.487 277 G N 4.037 112.880 108.800 0.072 0.000 2.788 277 G HA2 0.740 4.700 3.960 -0.001 0.000 0.293 277 G HA3 0.740 4.700 3.960 -0.001 0.000 0.293 277 G C -1.441 173.469 174.900 0.017 0.000 1.392 277 G CA -0.850 44.271 45.100 0.035 0.000 0.810 277 G HN 0.555 nan 8.290 nan 0.000 0.508 278 I N 0.877 121.438 120.570 -0.015 0.000 2.411 278 I HA 0.499 4.669 4.170 -0.001 0.000 0.284 278 I C -1.306 174.870 176.117 0.098 0.000 1.012 278 I CA -0.611 60.628 61.300 -0.102 0.000 1.119 278 I CB 1.694 39.495 38.000 -0.331 0.000 1.261 278 I HN 0.549 nan 8.210 nan 0.000 0.448 279 Y N 6.748 127.052 120.300 0.006 0.000 2.641 279 Y HA 0.319 4.868 4.550 -0.001 0.000 0.333 279 Y C -0.241 175.804 175.900 0.243 0.000 1.174 279 Y CA -1.571 56.587 58.100 0.097 0.000 1.057 279 Y CB 1.042 39.538 38.460 0.060 0.000 1.322 279 Y HN 0.441 nan 8.280 nan 0.000 0.457 280 F N 3.604 122.874 119.950 -1.132 0.000 3.067 280 F HA -0.121 4.406 4.527 -0.000 0.000 0.279 280 F C 1.053 176.748 175.800 -0.176 0.000 0.945 280 F CA 2.181 59.739 58.000 -0.737 0.000 0.948 280 F CB -0.946 37.662 39.000 -0.654 0.000 0.898 280 F HN 1.500 nan 8.300 nan 0.000 0.746 281 G N 1.249 109.975 108.800 -0.122 0.000 2.168 281 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.257 281 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.257 281 G C 0.224 175.198 174.900 0.123 0.000 0.997 281 G CA 0.767 45.859 45.100 -0.013 0.000 0.708 281 G HN 1.547 nan 8.290 nan 0.000 0.520 282 M N -2.838 116.849 119.600 0.146 0.000 2.578 282 M HA 0.719 5.199 4.480 -0.001 0.000 0.276 282 M C -1.001 175.364 176.300 0.109 0.000 1.245 282 M CA -1.229 54.198 55.300 0.212 0.000 0.871 282 M CB 1.751 34.453 32.600 0.170 0.000 1.722 282 M HN -0.099 nan 8.290 nan 0.000 0.473 283 K N 1.800 122.292 120.400 0.155 0.000 2.281 283 K HA 0.811 5.131 4.320 -0.001 0.000 0.272 283 K C -1.627 175.154 176.600 0.301 0.000 1.048 283 K CA -0.017 56.339 56.287 0.114 0.000 0.898 283 K CB 1.236 33.836 32.500 0.165 0.000 1.128 283 K HN 0.866 nan 8.250 nan 0.000 0.460 284 A N 4.971 127.942 122.820 0.253 0.000 2.599 284 A HA 0.593 4.913 4.320 -0.001 0.000 0.290 284 A C -2.948 174.729 177.584 0.155 0.000 1.101 284 A CA -1.271 50.921 52.037 0.259 0.000 0.674 284 A CB 1.516 20.625 19.000 0.180 0.000 1.277 284 A HN 0.462 nan 8.150 nan 0.000 0.419 285 P HA 0.481 nan 4.420 nan 0.000 0.271 285 P C -0.591 176.713 177.300 0.006 0.000 1.218 285 P CA 0.263 63.384 63.100 0.034 0.000 0.780 285 P CB 0.636 32.316 31.700 -0.033 0.000 0.901 286 M N -0.238 119.363 119.600 0.002 0.000 2.813 286 M HA 0.528 5.008 4.480 -0.001 0.000 0.270 286 M C -0.896 175.378 176.300 -0.043 0.000 1.267 286 M CA -1.221 54.054 55.300 -0.041 0.000 0.822 286 M CB 1.423 33.999 32.600 -0.041 0.000 1.671 286 M HN -0.102 nan 8.290 nan 0.000 0.468 287 M N 2.954 122.501 119.600 -0.088 0.000 2.135 287 M HA 0.345 4.825 4.480 -0.001 0.000 0.345 287 M C -0.843 175.396 176.300 -0.102 0.000 1.340 287 M CA 0.412 55.659 55.300 -0.089 0.000 1.162 287 M CB -0.309 32.213 32.600 -0.130 0.000 1.570 287 M HN 0.730 nan 8.290 nan 0.000 0.454 288 Q N 1.123 120.881 119.800 -0.070 0.000 2.418 288 Q HA 0.668 5.008 4.340 -0.001 0.000 0.282 288 Q C -0.388 175.582 176.000 -0.050 0.000 1.044 288 Q CA -1.070 54.687 55.803 -0.076 0.000 0.813 288 Q CB 1.162 29.858 28.738 -0.069 0.000 1.428 288 Q HN 0.614 nan 8.270 nan 0.000 0.402 289 T N -1.804 112.719 114.554 -0.052 0.000 2.698 289 T HA 0.425 4.774 4.350 -0.001 0.000 0.295 289 T C 1.172 175.860 174.700 -0.021 0.000 1.007 289 T CA 0.008 62.087 62.100 -0.034 0.000 0.980 289 T CB 0.656 69.502 68.868 -0.037 0.000 1.036 289 T HN 0.792 nan 8.240 nan 0.000 0.526 290 A N -0.109 122.704 122.820 -0.012 0.000 2.121 290 A HA 0.013 4.333 4.320 -0.001 0.000 0.218 290 A C 1.911 179.491 177.584 -0.007 0.000 1.154 290 A CA 1.209 53.243 52.037 -0.004 0.000 0.679 290 A CB -0.833 18.167 19.000 -0.000 0.000 0.795 290 A HN 0.843 nan 8.150 nan 0.000 0.458 291 D N -1.429 118.963 120.400 -0.014 0.000 2.323 291 D HA 0.208 4.847 4.640 -0.001 0.000 0.209 291 D C 1.448 177.737 176.300 -0.019 0.000 0.973 291 D CA 1.310 55.302 54.000 -0.015 0.000 0.874 291 D CB 0.185 40.975 40.800 -0.018 0.000 0.930 291 D HN 0.562 nan 8.370 nan 0.000 0.521 292 G N 0.269 109.053 108.800 -0.026 0.000 2.159 292 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.227 292 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.227 292 G C 0.072 174.937 174.900 -0.058 0.000 0.986 292 G CA -0.390 44.690 45.100 -0.033 0.000 0.651 292 G HN 0.167 nan 8.290 nan 0.000 0.523 293 Q N 0.646 120.407 119.800 -0.065 0.000 2.286 293 Q HA 0.434 4.774 4.340 -0.001 0.000 0.257 293 Q C 0.864 176.784 176.000 -0.133 0.000 0.941 293 Q CA -0.386 55.361 55.803 -0.093 0.000 0.912 293 Q CB 1.397 30.092 28.738 -0.072 0.000 1.192 293 Q HN 0.384 nan 8.270 nan 0.000 0.410 294 I N 2.043 122.485 120.570 -0.213 0.000 2.588 294 I HA 0.080 4.250 4.170 -0.001 0.000 0.283 294 I C 0.851 176.841 176.117 -0.211 0.000 1.119 294 I CA 0.424 61.555 61.300 -0.281 0.000 1.419 294 I CB 0.027 37.689 38.000 -0.563 0.000 1.394 294 I HN 0.476 nan 8.210 nan 0.000 0.562 295 E N 4.473 124.567 120.200 -0.177 0.000 2.249 295 E HA 0.380 4.730 4.350 -0.001 0.000 0.263 295 E C -0.624 175.893 176.600 -0.138 0.000 0.950 295 E CA -0.823 55.495 56.400 -0.136 0.000 0.827 295 E CB 1.757 31.391 29.700 -0.110 0.000 1.220 295 E HN 0.487 nan 8.360 nan 0.000 0.411 296 E N 0.397 120.535 120.200 -0.102 0.000 2.374 296 E HA 0.226 4.576 4.350 -0.001 0.000 0.260 296 E C -0.726 175.822 176.600 -0.087 0.000 1.101 296 E CA -0.180 56.169 56.400 -0.084 0.000 0.907 296 E CB 1.133 30.808 29.700 -0.042 0.000 1.014 296 E HN 0.116 nan 8.360 nan 0.000 0.427 297 S N 0.880 116.532 115.700 -0.080 0.000 2.508 297 S HA 0.255 4.725 4.470 -0.001 0.000 0.284 297 S C -1.306 173.267 174.600 -0.046 0.000 1.192 297 S CA -0.520 57.630 58.200 -0.083 0.000 1.070 297 S CB 0.328 63.477 63.200 -0.085 0.000 1.004 297 S HN 0.393 nan 8.310 nan 0.000 0.493 298 Y N 2.384 122.611 120.300 -0.121 0.000 2.409 298 Y HA 0.696 5.246 4.550 -0.001 0.000 0.339 298 Y C -0.207 175.630 175.900 -0.104 0.000 1.033 298 Y CA -0.347 57.685 58.100 -0.113 0.000 1.094 298 Y CB 1.463 39.836 38.460 -0.144 0.000 1.210 298 Y HN 0.594 nan 8.280 nan 0.000 0.456 299 S N 4.923 119.604 115.700 -1.698 0.000 2.565 299 S HA 0.227 4.697 4.470 -0.001 0.000 0.274 299 S C -0.131 173.920 174.600 -0.915 0.000 1.144 299 S CA -0.565 56.952 58.200 -1.138 0.000 0.849 299 S CB 0.856 63.771 63.200 -0.476 0.000 1.103 299 S HN 0.885 nan 8.310 nan 0.000 0.455 300 I N 3.476 123.804 120.570 -0.403 0.000 2.361 300 I HA 0.054 4.224 4.170 -0.001 0.000 0.251 300 I C 0.947 177.019 176.117 -0.076 0.000 1.133 300 I CA 1.593 62.826 61.300 -0.110 0.000 1.413 300 I CB -0.117 37.901 38.000 0.029 0.000 1.073 300 I HN 0.663 nan 8.210 nan 0.000 0.424 301 S N 0.458 116.123 115.700 -0.058 0.000 2.430 301 S HA 0.570 5.040 4.470 -0.001 0.000 0.289 301 S C 1.156 175.704 174.600 -0.087 0.000 1.143 301 S CA -0.261 57.924 58.200 -0.025 0.000 1.067 301 S CB 1.407 64.635 63.200 0.046 0.000 0.964 301 S HN 0.337 nan 8.310 nan 0.000 0.485 302 A N 3.755 126.546 122.820 -0.049 0.000 2.019 302 A HA 0.154 4.474 4.320 -0.001 0.000 0.219 302 A C 1.991 179.556 177.584 -0.033 0.000 1.164 302 A CA 1.247 53.258 52.037 -0.043 0.000 0.644 302 A CB -1.180 17.816 19.000 -0.007 0.000 0.805 302 A HN 1.092 nan 8.150 nan 0.000 0.449 303 G N -1.053 107.735 108.800 -0.019 0.000 2.848 303 G HA2 0.267 4.226 3.960 -0.001 0.000 0.208 303 G HA3 0.267 4.226 3.960 -0.001 0.000 0.208 303 G C 0.700 175.586 174.900 -0.023 0.000 1.152 303 G CA 0.200 45.297 45.100 -0.005 0.000 0.789 303 G HN 0.430 nan 8.290 nan 0.000 0.531 304 L N 1.255 122.439 121.223 -0.066 0.000 3.154 304 L HA 0.223 4.563 4.340 -0.001 0.000 0.266 304 L C 0.700 177.532 176.870 -0.063 0.000 1.300 304 L CA -0.268 54.522 54.840 -0.083 0.000 1.028 304 L CB 0.761 42.707 42.059 -0.189 0.000 1.412 304 L HN 0.108 nan 8.230 nan 0.000 0.564 305 D N -0.708 119.679 120.400 -0.021 0.000 2.340 305 D HA -0.117 4.523 4.640 -0.001 0.000 0.220 305 D C 0.645 176.979 176.300 0.057 0.000 1.039 305 D CA -0.277 53.717 54.000 -0.010 0.000 0.866 305 D CB 0.041 40.834 40.800 -0.011 0.000 0.913 305 D HN 0.062 nan 8.370 nan 0.000 0.523 306 F N 3.366 123.268 119.950 -0.080 0.000 2.533 306 F HA 0.171 4.697 4.527 -0.001 0.000 0.378 306 F C -1.456 174.315 175.800 -0.049 0.000 1.070 306 F CA -2.696 55.259 58.000 -0.074 0.000 1.172 306 F CB 0.903 39.858 39.000 -0.074 0.000 1.085 306 F HN -0.170 nan 8.300 nan 0.000 0.552 307 P HA -0.041 nan 4.420 nan 0.000 0.244 307 P C 0.068 177.102 177.300 -0.444 0.000 1.211 307 P CA 0.659 63.536 63.100 -0.372 0.000 0.760 307 P CB 0.356 31.882 31.700 -0.290 0.000 0.961 308 S N -1.798 113.446 115.700 -0.760 0.000 3.144 308 S HA 0.673 5.143 4.470 -0.001 0.000 0.325 308 S C -1.394 173.169 174.600 -0.061 0.000 1.161 308 S CA -0.593 57.364 58.200 -0.406 0.000 0.920 308 S CB 1.326 64.293 63.200 -0.388 0.000 1.340 308 S HN -0.135 nan 8.310 nan 0.000 0.681 309 V N 0.223 120.223 119.914 0.143 0.000 3.147 309 V HA 0.702 4.822 4.120 -0.001 0.000 0.299 309 V C 0.129 176.361 176.094 0.230 0.000 1.302 309 V CA 0.027 62.456 62.300 0.214 0.000 1.015 309 V CB 1.382 33.209 31.823 0.006 0.000 1.086 309 V HN 1.205 nan 8.190 nan 0.000 0.437 310 G N 4.408 113.344 108.800 0.226 0.000 2.414 310 G HA2 0.330 4.289 3.960 -0.001 0.000 0.236 310 G HA3 0.330 4.289 3.960 -0.001 0.000 0.236 310 G C -1.798 173.123 174.900 0.036 0.000 1.293 310 G CA -0.195 44.992 45.100 0.145 0.000 0.869 310 G HN 0.671 nan 8.290 nan 0.000 0.556 311 P HA -0.125 nan 4.420 nan 0.000 0.218 311 P C 1.585 178.811 177.300 -0.124 0.000 1.149 311 P CA 0.970 64.104 63.100 0.057 0.000 0.817 311 P CB 0.222 32.105 31.700 0.305 0.000 0.785 312 Q N -1.469 117.985 119.800 -0.576 0.000 2.224 312 Q HA -0.198 4.142 4.340 -0.001 0.000 0.203 312 Q C 1.937 177.776 176.000 -0.270 0.000 0.970 312 Q CA 1.118 56.468 55.803 -0.755 0.000 0.865 312 Q CB -0.199 27.850 28.738 -1.148 0.000 0.922 312 Q HN 0.365 nan 8.270 nan 0.000 0.445 313 H N -0.777 118.215 119.070 -0.129 0.000 2.333 313 H HA 0.022 4.578 4.556 -0.000 0.000 0.302 313 H C 1.960 177.121 175.328 -0.278 0.000 1.075 313 H CA 1.318 57.307 56.048 -0.098 0.000 1.348 313 H CB -0.244 29.404 29.762 -0.190 0.000 1.393 313 H HN 0.394 nan 8.280 nan 0.000 0.509 314 A N 0.832 123.469 122.820 -0.304 0.000 1.940 314 A HA -0.243 4.077 4.320 -0.001 0.000 0.219 314 A C 2.294 179.604 177.584 -0.456 0.000 1.176 314 A CA 1.713 53.352 52.037 -0.663 0.000 0.631 314 A CB -0.916 17.298 19.000 -1.309 0.000 0.814 314 A HN 0.483 nan 8.150 nan 0.000 0.446 315 Y N 0.272 120.457 120.300 -0.191 0.000 2.184 315 Y HA -0.049 4.501 4.550 -0.000 0.000 0.290 315 Y C 1.923 177.924 175.900 0.167 0.000 1.129 315 Y CA 1.554 59.787 58.100 0.222 0.000 1.144 315 Y CB -0.425 38.253 38.460 0.364 0.000 0.995 315 Y HN 0.187 nan 8.280 nan 0.000 0.513 316 L N 0.720 121.930 121.223 -0.023 0.000 2.079 316 L HA -0.280 4.059 4.340 -0.001 0.000 0.210 316 L C 2.572 179.446 176.870 0.008 0.000 1.081 316 L CA 1.833 56.643 54.840 -0.051 0.000 0.752 316 L CB -0.753 41.410 42.059 0.173 0.000 0.896 316 L HN 0.441 nan 8.230 nan 0.000 0.433 317 N N -0.085 118.682 118.700 0.112 0.000 2.080 317 N HA -0.213 4.527 4.740 -0.001 0.000 0.189 317 N C 2.108 177.639 175.510 0.035 0.000 1.036 317 N CA 1.761 54.898 53.050 0.145 0.000 0.846 317 N CB 0.068 38.596 38.487 0.068 0.000 1.015 317 N HN 0.355 nan 8.380 nan 0.000 0.423 318 S N 1.558 117.270 115.700 0.019 0.000 2.383 318 S HA -0.161 4.308 4.470 -0.001 0.000 0.229 318 S C 2.072 176.670 174.600 -0.003 0.000 1.030 318 S CA 1.348 59.587 58.200 0.065 0.000 1.002 318 S CB -0.897 62.444 63.200 0.235 0.000 0.829 318 S HN 0.561 nan 8.310 nan 0.000 0.467 319 I N -2.230 118.270 120.570 -0.117 0.000 3.735 319 I HA 0.513 4.683 4.170 -0.001 0.000 0.310 319 I C 1.412 177.488 176.117 -0.070 0.000 1.270 319 I CA 0.167 61.397 61.300 -0.116 0.000 1.207 319 I CB -0.857 37.000 38.000 -0.239 0.000 1.013 319 I HN 0.395 nan 8.210 nan 0.000 0.452 320 G N 2.575 111.348 108.800 -0.044 0.000 2.168 320 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.257 320 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.257 320 G C 0.970 175.843 174.900 -0.045 0.000 0.997 320 G CA 0.746 45.829 45.100 -0.027 0.000 0.708 320 G HN 0.556 nan 8.290 nan 0.000 0.520 321 R N 0.395 120.859 120.500 -0.060 0.000 2.119 321 R HA 0.550 4.890 4.340 -0.001 0.000 0.222 321 R C 1.309 177.545 176.300 -0.106 0.000 1.088 321 R CA 2.116 58.176 56.100 -0.066 0.000 0.984 321 R CB -0.154 30.114 30.300 -0.054 0.000 0.884 321 R HN 1.164 nan 8.270 nan 0.000 0.447 322 A N -0.092 122.675 122.820 -0.088 0.000 2.401 322 A HA 0.578 4.898 4.320 -0.001 0.000 0.310 322 A C -1.577 175.888 177.584 -0.199 0.000 1.075 322 A CA -0.906 51.002 52.037 -0.216 0.000 0.746 322 A CB 1.267 20.152 19.000 -0.192 0.000 1.277 322 A HN 0.274 nan 8.150 nan 0.000 0.425 323 D N 0.293 120.460 120.400 -0.387 0.000 2.248 323 D HA 0.533 5.173 4.640 -0.001 0.000 0.246 323 D C -1.551 174.411 176.300 -0.563 0.000 1.027 323 D CA 0.376 54.209 54.000 -0.279 0.000 0.853 323 D CB 1.589 42.285 40.800 -0.173 0.000 1.243 323 D HN 0.427 nan 8.370 nan 0.000 0.462 324 Y N -0.005 120.255 120.300 -0.067 0.000 2.409 324 Y HA 0.415 4.965 4.550 -0.000 0.000 0.343 324 Y C 0.457 176.298 175.900 -0.098 0.000 0.973 324 Y CA -0.864 57.189 58.100 -0.078 0.000 1.064 324 Y CB 1.922 40.342 38.460 -0.067 0.000 1.207 324 Y HN 0.149 nan 8.280 nan 0.000 0.452 325 V N -0.994 118.898 119.914 -0.037 0.000 3.156 325 V HA 0.955 5.075 4.120 -0.001 0.000 0.311 325 V C -0.553 175.544 176.094 0.005 0.000 1.208 325 V CA -1.072 61.194 62.300 -0.057 0.000 1.063 325 V CB 1.714 33.384 31.823 -0.255 0.000 1.098 325 V HN 0.731 nan 8.190 nan 0.000 0.452 326 S N 0.552 116.281 115.700 0.048 0.000 2.634 326 S HA 0.893 5.363 4.470 -0.001 0.000 0.296 326 S C -1.095 173.573 174.600 0.114 0.000 1.104 326 S CA -0.766 57.487 58.200 0.089 0.000 0.920 326 S CB 2.014 65.272 63.200 0.097 0.000 1.111 326 S HN 0.850 nan 8.310 nan 0.000 0.493 327 I N 2.239 122.912 120.570 0.173 0.000 2.569 327 I HA 0.354 4.524 4.170 -0.001 0.000 0.290 327 I C 0.575 176.799 176.117 0.179 0.000 1.088 327 I CA -0.179 61.221 61.300 0.167 0.000 1.047 327 I CB 2.097 40.199 38.000 0.170 0.000 1.237 327 I HN 1.070 nan 8.210 nan 0.000 0.421 328 T N 0.821 115.435 114.554 0.101 0.000 2.788 328 T HA 0.190 4.540 4.350 -0.001 0.000 0.287 328 T C 0.912 175.649 174.700 0.061 0.000 1.007 328 T CA -0.394 61.773 62.100 0.112 0.000 1.005 328 T CB 1.204 70.130 68.868 0.098 0.000 1.012 328 T HN 0.450 nan 8.240 nan 0.000 0.530 329 D N 0.674 121.145 120.400 0.118 0.000 2.106 329 D HA -0.118 4.521 4.640 -0.001 0.000 0.191 329 D C 1.793 178.105 176.300 0.018 0.000 0.997 329 D CA 1.455 55.504 54.000 0.083 0.000 0.834 329 D CB -0.420 40.484 40.800 0.173 0.000 0.956 329 D HN 0.620 nan 8.370 nan 0.000 0.448 330 D N 0.564 120.996 120.400 0.054 0.000 2.123 330 D HA -0.136 4.504 4.640 -0.001 0.000 0.196 330 D C 1.971 178.272 176.300 0.003 0.000 0.992 330 D CA 0.825 54.844 54.000 0.031 0.000 0.833 330 D CB -0.233 40.594 40.800 0.044 0.000 0.954 330 D HN 0.420 nan 8.370 nan 0.000 0.455 331 E N 0.392 120.587 120.200 -0.008 0.000 2.106 331 E HA -0.079 4.271 4.350 -0.001 0.000 0.192 331 E C 2.092 178.652 176.600 -0.066 0.000 0.984 331 E CA 0.881 57.268 56.400 -0.021 0.000 0.806 331 E CB -0.002 29.695 29.700 -0.006 0.000 0.750 331 E HN 0.196 nan 8.360 nan 0.000 0.458 332 A N 1.050 123.765 122.820 -0.175 0.000 1.898 332 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 332 A C 2.155 179.705 177.584 -0.057 0.000 1.181 332 A CA 0.857 52.736 52.037 -0.264 0.000 0.620 332 A CB -0.556 18.021 19.000 -0.704 0.000 0.819 332 A HN 0.130 nan 8.150 nan 0.000 0.442 333 L N -0.593 120.606 121.223 -0.040 0.000 1.989 333 L HA -0.218 4.122 4.340 -0.001 0.000 0.211 333 L C 2.830 179.752 176.870 0.087 0.000 1.071 333 L CA 1.866 56.710 54.840 0.007 0.000 0.749 333 L CB -0.437 41.611 42.059 -0.018 0.000 0.890 333 L HN 0.502 nan 8.230 nan 0.000 0.431 334 E N 0.456 120.688 120.200 0.053 0.000 2.085 334 E HA -0.270 4.080 4.350 -0.001 0.000 0.194 334 E C 2.055 178.706 176.600 0.084 0.000 0.994 334 E CA 1.648 58.087 56.400 0.065 0.000 0.801 334 E CB 0.037 29.760 29.700 0.038 0.000 0.743 334 E HN 0.471 nan 8.360 nan 0.000 0.453 335 A N 0.367 123.230 122.820 0.071 0.000 1.930 335 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 335 A C 2.084 179.725 177.584 0.095 0.000 1.175 335 A CA 1.203 53.279 52.037 0.065 0.000 0.627 335 A CB -0.872 18.151 19.000 0.038 0.000 0.815 335 A HN 0.417 nan 8.150 nan 0.000 0.443 336 F N 0.984 120.925 119.950 -0.014 0.000 2.075 336 F HA -0.166 4.361 4.527 -0.001 0.000 0.297 336 F C 2.194 177.989 175.800 -0.007 0.000 1.113 336 F CA 2.215 60.211 58.000 -0.007 0.000 1.218 336 F CB -0.202 38.794 39.000 -0.008 0.000 0.984 336 F HN 0.112 nan 8.300 nan 0.000 0.472 337 K N -0.542 120.048 120.400 0.316 0.000 2.032 337 K HA -0.157 4.163 4.320 -0.001 0.000 0.209 337 K C 1.987 178.596 176.600 0.015 0.000 1.048 337 K CA 2.038 58.426 56.287 0.170 0.000 0.927 337 K CB -0.836 31.752 32.500 0.146 0.000 0.712 337 K HN 0.260 nan 8.250 nan 0.000 0.441 338 T N 1.975 116.557 114.554 0.048 0.000 2.759 338 T HA -0.135 4.214 4.350 -0.001 0.000 0.269 338 T C 1.762 176.489 174.700 0.045 0.000 1.042 338 T CA 1.016 63.168 62.100 0.086 0.000 1.140 338 T CB -0.141 68.806 68.868 0.132 0.000 0.864 338 T HN 0.073 nan 8.240 nan 0.000 0.455 339 L N 0.308 121.506 121.223 -0.041 0.000 2.131 339 L HA 0.058 4.397 4.340 -0.001 0.000 0.206 339 L C 2.466 179.251 176.870 -0.142 0.000 1.087 339 L CA 1.283 56.076 54.840 -0.079 0.000 0.767 339 L CB -0.596 41.390 42.059 -0.123 0.000 0.917 339 L HN 0.291 nan 8.230 nan 0.000 0.441 340 C N -0.687 118.483 119.300 -0.217 0.000 2.436 340 C HA -0.163 4.297 4.460 -0.001 0.000 0.277 340 C C 2.888 177.774 174.990 -0.174 0.000 1.241 340 C CA 1.163 60.055 59.018 -0.210 0.000 1.721 340 C CB -0.973 26.641 27.740 -0.210 0.000 2.043 340 C HN 0.543 nan 8.230 nan 0.000 0.472 341 R N -0.425 119.937 120.500 -0.231 0.000 2.115 341 R HA -0.087 4.252 4.340 -0.001 0.000 0.230 341 R C 1.919 177.943 176.300 -0.460 0.000 1.111 341 R CA 1.302 57.182 56.100 -0.366 0.000 0.976 341 R CB -0.178 29.814 30.300 -0.512 0.000 0.870 341 R HN 0.677 nan 8.270 nan 0.000 0.445 342 H N -1.356 117.687 119.070 -0.044 0.000 2.750 342 H HA 0.186 4.742 4.556 -0.001 0.000 0.263 342 H C 0.767 176.067 175.328 -0.048 0.000 0.964 342 H CA 0.304 56.327 56.048 -0.041 0.000 1.205 342 H CB 1.027 30.765 29.762 -0.039 0.000 1.454 342 H HN 0.209 nan 8.280 nan 0.000 0.503 343 E N -0.268 119.941 120.200 0.015 0.000 2.606 343 E HA 0.152 4.501 4.350 -0.001 0.000 0.224 343 E C 1.096 177.672 176.600 -0.039 0.000 0.930 343 E CA 0.441 56.835 56.400 -0.010 0.000 1.125 343 E CB 1.276 30.966 29.700 -0.017 0.000 1.123 343 E HN 0.438 nan 8.360 nan 0.000 0.522 344 G N 2.320 111.082 108.800 -0.063 0.000 2.198 344 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.260 344 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.260 344 G C 0.151 175.005 174.900 -0.077 0.000 1.025 344 G CA 0.511 45.569 45.100 -0.069 0.000 0.769 344 G HN 0.233 nan 8.290 nan 0.000 0.507 345 I N 0.475 120.985 120.570 -0.101 0.000 2.447 345 I HA 0.419 4.588 4.170 -0.001 0.000 0.287 345 I C 0.427 176.429 176.117 -0.191 0.000 1.023 345 I CA -1.094 60.140 61.300 -0.111 0.000 1.083 345 I CB 1.739 39.690 38.000 -0.083 0.000 1.245 345 I HN -0.053 nan 8.210 nan 0.000 0.434 346 I N 8.351 128.802 120.570 -0.197 0.000 2.301 346 I HA 0.287 4.457 4.170 -0.001 0.000 0.292 346 I C -2.184 173.777 176.117 -0.259 0.000 1.046 346 I CA -1.624 59.480 61.300 -0.327 0.000 1.282 346 I CB 0.617 38.505 38.000 -0.187 0.000 1.409 346 I HN 0.240 nan 8.210 nan 0.000 0.484 347 P HA 0.313 nan 4.420 nan 0.000 0.285 347 P C -0.596 176.744 177.300 0.067 0.000 1.269 347 P CA -0.513 62.514 63.100 -0.121 0.000 0.844 347 P CB 1.414 33.048 31.700 -0.111 0.000 1.094 348 A N 2.211 125.104 122.820 0.120 0.000 2.445 348 A HA 0.115 4.435 4.320 -0.001 0.000 0.242 348 A C 1.632 179.369 177.584 0.255 0.000 1.075 348 A CA -0.280 51.868 52.037 0.184 0.000 0.777 348 A CB -0.693 18.381 19.000 0.124 0.000 1.013 348 A HN 0.658 nan 8.150 nan 0.000 0.493 349 L N 0.616 121.991 121.223 0.254 0.000 2.265 349 L HA -0.183 4.157 4.340 -0.001 0.000 0.215 349 L C 2.241 179.273 176.870 0.270 0.000 1.117 349 L CA 1.385 56.365 54.840 0.234 0.000 0.782 349 L CB -0.325 41.795 42.059 0.101 0.000 0.914 349 L HN 0.867 nan 8.230 nan 0.000 0.441 350 E N -0.294 120.021 120.200 0.191 0.000 2.028 350 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 350 E C 2.266 178.975 176.600 0.183 0.000 0.988 350 E CA 1.637 58.125 56.400 0.147 0.000 0.799 350 E CB -0.175 29.564 29.700 0.065 0.000 0.755 350 E HN 0.305 nan 8.360 nan 0.000 0.447 351 S N 0.406 116.188 115.700 0.137 0.000 2.419 351 S HA -0.110 4.360 4.470 -0.001 0.000 0.233 351 S C 2.004 176.682 174.600 0.130 0.000 1.016 351 S CA 0.926 59.188 58.200 0.105 0.000 0.974 351 S CB -0.217 63.025 63.200 0.069 0.000 0.786 351 S HN 0.089 nan 8.310 nan 0.000 0.492 352 S N 1.071 116.869 115.700 0.164 0.000 2.440 352 S HA -0.123 4.347 4.470 -0.001 0.000 0.238 352 S C 1.509 176.148 174.600 0.066 0.000 1.010 352 S CA 1.109 59.382 58.200 0.120 0.000 0.972 352 S CB -0.330 62.971 63.200 0.167 0.000 0.774 352 S HN 0.611 nan 8.310 nan 0.000 0.501 353 H N 1.264 120.375 119.070 0.069 0.000 2.357 353 H HA 0.160 4.716 4.556 -0.000 0.000 0.301 353 H C 2.323 177.694 175.328 0.072 0.000 1.082 353 H CA 1.318 57.403 56.048 0.062 0.000 1.342 353 H CB -0.366 29.419 29.762 0.038 0.000 1.389 353 H HN 0.406 nan 8.280 nan 0.000 0.511 354 A N 0.484 123.411 122.820 0.178 0.000 1.873 354 A HA -0.112 4.207 4.320 -0.001 0.000 0.215 354 A C 2.241 179.896 177.584 0.119 0.000 1.186 354 A CA 1.357 53.472 52.037 0.129 0.000 0.616 354 A CB -0.758 18.292 19.000 0.083 0.000 0.823 354 A HN 0.333 nan 8.150 nan 0.000 0.442 355 L N -0.030 121.245 121.223 0.087 0.000 2.017 355 L HA -0.093 4.247 4.340 -0.001 0.000 0.208 355 L C 2.700 179.600 176.870 0.050 0.000 1.073 355 L CA 2.240 57.114 54.840 0.057 0.000 0.745 355 L CB -0.844 41.238 42.059 0.038 0.000 0.894 355 L HN 0.356 nan 8.230 nan 0.000 0.432 356 A N -1.500 121.351 122.820 0.052 0.000 1.948 356 A HA -0.336 3.984 4.320 -0.001 0.000 0.220 356 A C 2.277 179.893 177.584 0.053 0.000 1.177 356 A CA 2.033 54.091 52.037 0.035 0.000 0.636 356 A CB -1.053 17.951 19.000 0.007 0.000 0.815 356 A HN 0.741 nan 8.150 nan 0.000 0.449 357 H N -0.437 118.644 119.070 0.019 0.000 2.395 357 H HA 0.188 4.744 4.556 -0.000 0.000 0.299 357 H C 2.159 177.491 175.328 0.006 0.000 1.070 357 H CA 1.486 57.544 56.048 0.017 0.000 1.356 357 H CB -0.212 29.565 29.762 0.026 0.000 1.401 357 H HN 0.385 nan 8.280 nan 0.000 0.524 358 A N 0.346 123.152 122.820 -0.023 0.000 1.902 358 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 358 A C 2.198 179.720 177.584 -0.103 0.000 1.181 358 A CA 1.417 53.413 52.037 -0.067 0.000 0.623 358 A CB -0.733 18.268 19.000 0.002 0.000 0.818 358 A HN 0.388 nan 8.150 nan 0.000 0.443 359 L N -0.008 121.174 121.223 -0.069 0.000 2.042 359 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 359 L C 2.384 179.199 176.870 -0.093 0.000 1.076 359 L CA 2.236 57.039 54.840 -0.063 0.000 0.749 359 L CB -0.766 41.274 42.059 -0.031 0.000 0.893 359 L HN 0.485 nan 8.230 nan 0.000 0.432 360 K N -1.061 119.259 120.400 -0.134 0.000 2.057 360 K HA -0.169 4.150 4.320 -0.001 0.000 0.206 360 K C 2.126 178.618 176.600 -0.181 0.000 1.050 360 K CA 1.350 57.548 56.287 -0.148 0.000 0.935 360 K CB -0.053 32.349 32.500 -0.164 0.000 0.715 360 K HN 0.205 nan 8.250 nan 0.000 0.439 361 M N 0.313 119.750 119.600 -0.271 0.000 2.117 361 M HA -0.186 4.293 4.480 -0.001 0.000 0.262 361 M C 2.379 178.610 176.300 -0.114 0.000 1.065 361 M CA 1.599 56.778 55.300 -0.203 0.000 1.114 361 M CB -0.172 32.301 32.600 -0.212 0.000 1.361 361 M HN 0.299 nan 8.290 nan 0.000 0.408 362 M N 0.087 119.626 119.600 -0.102 0.000 2.064 362 M HA -0.206 4.274 4.480 -0.001 0.000 0.260 362 M C 2.152 178.414 176.300 -0.062 0.000 1.073 362 M CA 1.867 57.124 55.300 -0.071 0.000 1.124 362 M CB -0.131 32.429 32.600 -0.066 0.000 1.326 362 M HN 0.075 nan 8.290 nan 0.000 0.410 363 R N 0.075 120.536 120.500 -0.064 0.000 2.096 363 R HA -0.128 4.211 4.340 -0.001 0.000 0.235 363 R C 1.975 178.249 176.300 -0.044 0.000 1.127 363 R CA 1.793 57.863 56.100 -0.051 0.000 0.968 363 R CB -0.342 29.931 30.300 -0.046 0.000 0.861 363 R HN 0.582 nan 8.270 nan 0.000 0.440 364 E N 0.340 120.511 120.200 -0.050 0.000 2.208 364 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 364 E C 0.181 176.761 176.600 -0.033 0.000 0.988 364 E CA 0.791 57.168 56.400 -0.039 0.000 0.828 364 E CB 0.268 29.942 29.700 -0.042 0.000 0.763 364 E HN 0.403 nan 8.360 nan 0.000 0.478 365 Q N -0.370 119.407 119.800 -0.038 0.000 3.484 365 Q HA 0.146 4.485 4.340 -0.001 0.000 0.255 365 Q C -2.310 173.670 176.000 -0.033 0.000 0.909 365 Q CA -1.311 54.473 55.803 -0.031 0.000 0.774 365 Q CB 1.469 30.189 28.738 -0.029 0.000 1.431 365 Q HN 0.011 nan 8.270 nan 0.000 0.423 366 P HA -0.178 nan 4.420 nan 0.000 0.219 366 P C 0.673 177.956 177.300 -0.028 0.000 1.146 366 P CA 1.216 64.297 63.100 -0.033 0.000 0.808 366 P CB 0.429 32.110 31.700 -0.032 0.000 0.779 367 E N -0.805 119.381 120.200 -0.024 0.000 2.474 367 E HA 0.042 4.391 4.350 -0.001 0.000 0.195 367 E C 0.610 177.199 176.600 -0.019 0.000 1.039 367 E CA 0.039 56.426 56.400 -0.020 0.000 0.881 367 E CB -0.123 29.567 29.700 -0.017 0.000 0.970 367 E HN 0.327 nan 8.360 nan 0.000 0.486 368 K N 1.890 122.277 120.400 -0.021 0.000 2.339 368 K HA 0.049 4.369 4.320 -0.001 0.000 0.286 368 K C -0.124 176.465 176.600 -0.019 0.000 1.050 368 K CA -0.047 56.228 56.287 -0.020 0.000 0.956 368 K CB 0.577 33.063 32.500 -0.023 0.000 0.990 368 K HN -0.147 nan 8.250 nan 0.000 0.475 369 E N 4.461 124.652 120.200 -0.014 0.000 2.180 369 E HA 0.002 4.352 4.350 -0.001 0.000 0.283 369 E C -1.031 175.563 176.600 -0.010 0.000 1.061 369 E CA -0.152 56.242 56.400 -0.011 0.000 0.861 369 E CB 0.664 30.360 29.700 -0.007 0.000 1.056 369 E HN 0.548 nan 8.360 nan 0.000 0.407 370 Q N 3.782 123.576 119.800 -0.010 0.000 2.340 370 Q HA 0.385 4.725 4.340 -0.001 0.000 0.276 370 Q C -1.319 174.684 176.000 0.005 0.000 1.048 370 Q CA -0.838 54.961 55.803 -0.008 0.000 0.832 370 Q CB 1.422 30.149 28.738 -0.019 0.000 1.373 370 Q HN 0.443 nan 8.270 nan 0.000 0.409 371 L N 4.316 125.547 121.223 0.013 0.000 2.277 371 L HA 0.501 4.840 4.340 -0.001 0.000 0.284 371 L C -1.409 175.479 176.870 0.031 0.000 1.028 371 L CA -0.659 54.208 54.840 0.046 0.000 0.835 371 L CB 0.639 42.726 42.059 0.047 0.000 1.215 371 L HN 0.662 nan 8.230 nan 0.000 0.425 372 L N 5.108 126.361 121.223 0.051 0.000 2.334 372 L HA 0.648 4.988 4.340 -0.001 0.000 0.273 372 L C -0.666 176.252 176.870 0.080 0.000 1.013 372 L CA -0.954 53.905 54.840 0.032 0.000 0.816 372 L CB 2.229 44.297 42.059 0.015 0.000 1.278 372 L HN 0.214 nan 8.230 nan 0.000 0.431 373 V N 2.895 122.831 119.914 0.037 0.000 2.483 373 V HA 0.417 4.536 4.120 -0.001 0.000 0.297 373 V C -0.209 175.915 176.094 0.051 0.000 1.027 373 V CA -0.612 61.726 62.300 0.063 0.000 0.855 373 V CB 2.279 34.107 31.823 0.007 0.000 0.995 373 V HN 0.428 nan 8.190 nan 0.000 0.424 374 V N 4.117 124.072 119.914 0.069 0.000 2.483 374 V HA 0.367 4.487 4.120 -0.001 0.000 0.295 374 V C 0.310 176.438 176.094 0.057 0.000 1.035 374 V CA -0.654 61.682 62.300 0.060 0.000 0.896 374 V CB 1.846 33.701 31.823 0.054 0.000 0.986 374 V HN 0.924 nan 8.190 nan 0.000 0.447 375 N N 3.681 122.407 118.700 0.044 0.000 2.415 375 N HA 0.194 4.933 4.740 -0.001 0.000 0.246 375 N C -0.667 174.850 175.510 0.012 0.000 1.078 375 N CA -0.718 52.346 53.050 0.024 0.000 0.942 375 N CB 0.663 39.142 38.487 -0.013 0.000 1.140 375 N HN 0.487 nan 8.380 nan 0.000 0.501 376 L N 4.915 126.154 121.223 0.026 0.000 2.404 376 L HA 0.093 4.433 4.340 -0.001 0.000 0.277 376 L C 1.581 178.468 176.870 0.028 0.000 1.184 376 L CA 0.230 55.086 54.840 0.026 0.000 1.013 376 L CB -0.055 42.020 42.059 0.027 0.000 1.318 376 L HN 0.564 nan 8.230 nan 0.000 0.435 377 S N 1.256 116.959 115.700 0.006 0.000 2.419 377 S HA 0.104 4.574 4.470 -0.001 0.000 0.235 377 S C 0.921 175.597 174.600 0.125 0.000 1.019 377 S CA 0.539 58.748 58.200 0.014 0.000 0.982 377 S CB -0.348 62.786 63.200 -0.110 0.000 0.789 377 S HN 0.692 nan 8.310 nan 0.000 0.490 378 G N 0.583 109.437 108.800 0.090 0.000 2.600 378 G HA2 0.577 4.537 3.960 -0.001 0.000 0.293 378 G HA3 0.577 4.537 3.960 -0.001 0.000 0.293 378 G C -1.492 173.442 174.900 0.057 0.000 1.408 378 G CA -1.322 43.830 45.100 0.086 0.000 0.782 378 G HN 0.471 nan 8.290 nan 0.000 0.482 379 R N -1.104 119.423 120.500 0.045 0.000 2.573 379 R HA 0.673 5.012 4.340 -0.001 0.000 0.272 379 R C 0.638 176.974 176.300 0.059 0.000 1.009 379 R CA -0.243 55.874 56.100 0.029 0.000 1.059 379 R CB 1.735 32.041 30.300 0.010 0.000 1.112 379 R HN 0.684 nan 8.270 nan 0.000 0.517 380 G N 0.341 109.185 108.800 0.072 0.000 3.337 380 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.246 380 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.246 380 G C 0.367 175.351 174.900 0.140 0.000 1.131 380 G CA -0.294 44.913 45.100 0.178 0.000 0.773 380 G HN 0.737 nan 8.290 nan 0.000 0.544 381 D N 2.020 122.452 120.400 0.053 0.000 2.149 381 D HA -0.203 4.437 4.640 -0.001 0.000 0.194 381 D C 2.382 178.672 176.300 -0.018 0.000 1.001 381 D CA 1.408 55.408 54.000 0.001 0.000 0.849 381 D CB 0.079 40.870 40.800 -0.014 0.000 0.939 381 D HN 0.605 nan 8.370 nan 0.000 0.449 382 K N 0.718 121.133 120.400 0.024 0.000 2.280 382 K HA -0.133 4.186 4.320 -0.001 0.000 0.202 382 K C 0.907 177.529 176.600 0.037 0.000 1.047 382 K CA 1.264 57.571 56.287 0.035 0.000 0.942 382 K CB 0.120 32.651 32.500 0.051 0.000 0.739 382 K HN 0.008 nan 8.250 nan 0.000 0.457 383 D N 0.705 121.131 120.400 0.044 0.000 2.360 383 D HA 0.052 4.691 4.640 -0.001 0.000 0.210 383 D C 1.753 178.016 176.300 -0.062 0.000 1.047 383 D CA -0.007 53.996 54.000 0.005 0.000 0.854 383 D CB 0.227 41.027 40.800 0.002 0.000 0.936 383 D HN 0.099 nan 8.370 nan 0.000 0.514 384 I N 1.053 121.573 120.570 -0.084 0.000 2.113 384 I HA -0.304 3.866 4.170 -0.001 0.000 0.242 384 I C 2.087 178.112 176.117 -0.152 0.000 1.057 384 I CA 1.357 62.556 61.300 -0.168 0.000 1.314 384 I CB -1.092 36.676 38.000 -0.387 0.000 1.022 384 I HN -0.036 nan 8.210 nan 0.000 0.408 385 F N 0.870 120.829 119.950 0.016 0.000 2.186 385 F HA -0.141 4.386 4.527 -0.001 0.000 0.299 385 F C 2.719 178.561 175.800 0.069 0.000 1.090 385 F CA 1.359 59.374 58.000 0.025 0.000 1.307 385 F CB -1.695 37.300 39.000 -0.009 0.000 1.019 385 F HN 0.033 nan 8.300 nan 0.000 0.489 386 T N -0.091 114.568 114.554 0.176 0.000 2.652 386 T HA -0.148 4.202 4.350 -0.001 0.000 0.267 386 T C 2.274 176.980 174.700 0.009 0.000 1.039 386 T CA 1.705 63.852 62.100 0.077 0.000 1.153 386 T CB -0.618 68.257 68.868 0.011 0.000 0.863 386 T HN 0.031 nan 8.240 nan 0.000 0.428 387 V N 1.253 121.105 119.914 -0.104 0.000 2.626 387 V HA -0.173 3.947 4.120 -0.001 0.000 0.252 387 V C 2.244 178.325 176.094 -0.022 0.000 1.067 387 V CA 1.506 63.695 62.300 -0.184 0.000 1.081 387 V CB -0.783 30.745 31.823 -0.491 0.000 0.686 387 V HN 0.640 nan 8.190 nan 0.000 0.468 388 H N 0.923 119.981 119.070 -0.021 0.000 2.253 388 H HA -0.189 4.366 4.556 -0.001 0.000 0.299 388 H C 2.140 177.492 175.328 0.039 0.000 1.064 388 H CA 2.377 58.448 56.048 0.039 0.000 1.264 388 H CB -0.065 29.770 29.762 0.121 0.000 1.371 388 H HN 0.388 nan 8.280 nan 0.000 0.493 389 D N 0.756 121.197 120.400 0.068 0.000 2.106 389 D HA -0.161 4.479 4.640 -0.001 0.000 0.191 389 D C 2.537 178.804 176.300 -0.054 0.000 0.997 389 D CA 1.339 55.331 54.000 -0.015 0.000 0.834 389 D CB -0.599 40.253 40.800 0.087 0.000 0.956 389 D HN 0.431 nan 8.370 nan 0.000 0.448 390 I N 0.537 121.095 120.570 -0.020 0.000 2.113 390 I HA -0.243 3.927 4.170 -0.001 0.000 0.242 390 I C 1.424 177.512 176.117 -0.048 0.000 1.064 390 I CA 0.715 62.001 61.300 -0.023 0.000 1.320 390 I CB -0.260 37.729 38.000 -0.018 0.000 1.028 390 I HN -0.022 nan 8.210 nan 0.000 0.406 391 L N 0.000 121.181 121.223 -0.070 0.000 2.949 391 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 391 L CA 0.000 54.795 54.840 -0.075 0.000 0.813 391 L CB 0.000 42.021 42.059 -0.063 0.000 0.961 391 L HN 0.000 nan 8.230 nan 0.000 0.502