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 2j9y_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTLLNPYFGE FGGMYVPQIL MPALNQLEEA FVSAQKDPEF QAQFADLLKN DATA SEQUENCE YAGRPTALTK CQNITAGTRT TLYLKREDLL HGGAHKTNQV LGQALLAKRM DATA SEQUENCE GKSEIIAETG AGNHGVASAL 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 KARG 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 0.000 174.685 174.700 -0.025 0.000 1.109 2 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 2 T CB 0.000 68.852 68.868 -0.026 0.000 0.612 3 T N -0.095 114.442 114.554 -0.028 0.000 2.864 3 T HA 0.707 5.056 4.350 -0.000 0.000 0.299 3 T C 0.866 175.562 174.700 -0.008 0.000 1.166 3 T CA -1.067 61.029 62.100 -0.007 0.000 1.007 3 T CB 1.235 70.093 68.868 -0.018 0.000 1.219 3 T HN 0.334 nan 8.240 nan 0.000 0.506 4 L N -0.190 121.046 121.223 0.023 0.000 2.162 4 L HA 0.337 4.677 4.340 -0.000 0.000 0.205 4 L C 0.467 177.344 176.870 0.012 0.000 1.086 4 L CA 0.696 55.544 54.840 0.014 0.000 0.778 4 L CB -0.243 41.829 42.059 0.022 0.000 0.928 4 L HN 0.425 nan 8.230 nan 0.000 0.446 5 L N -0.894 120.355 121.223 0.044 0.000 2.319 5 L HA 0.330 4.670 4.340 -0.000 0.000 0.267 5 L C -0.078 176.682 176.870 -0.184 0.000 1.011 5 L CA -0.862 53.981 54.840 0.004 0.000 0.818 5 L CB 1.214 43.365 42.059 0.153 0.000 1.316 5 L HN -0.069 nan 8.230 nan 0.000 0.432 6 N N 1.673 120.237 118.700 -0.227 0.000 2.452 6 N HA 0.119 4.859 4.740 -0.000 0.000 0.266 6 N C -2.028 173.110 175.510 -0.619 0.000 1.175 6 N CA -1.291 51.559 53.050 -0.334 0.000 0.945 6 N CB 1.422 39.746 38.487 -0.271 0.000 1.063 6 N HN 0.278 nan 8.380 nan 0.000 0.472 7 P HA 0.082 nan 4.420 nan 0.000 0.241 7 P C -0.749 176.148 177.300 -0.671 0.000 1.191 7 P CA 0.807 63.359 63.100 -0.913 0.000 0.771 7 P CB 0.110 31.399 31.700 -0.685 0.000 0.929 8 Y N -1.384 118.633 120.300 -0.472 0.000 2.509 8 Y HA 0.514 5.064 4.550 -0.001 0.000 0.341 8 Y C -0.042 175.474 175.900 -0.640 0.000 1.038 8 Y CA -0.930 56.952 58.100 -0.364 0.000 1.089 8 Y CB 1.222 39.556 38.460 -0.210 0.000 1.241 8 Y HN -0.310 nan 8.280 nan 0.000 0.468 9 F N 1.787 121.759 119.950 0.038 0.000 2.434 9 F HA 0.522 5.049 4.527 -0.000 0.000 0.367 9 F C 0.800 176.447 175.800 -0.255 0.000 1.093 9 F CA -0.451 57.379 58.000 -0.283 0.000 1.085 9 F CB 0.933 39.902 39.000 -0.051 0.000 1.322 9 F HN 0.769 nan 8.300 nan 0.000 0.452 10 G N 2.373 110.975 108.800 -0.330 0.000 2.583 10 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.292 10 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.292 10 G C 1.125 176.009 174.900 -0.026 0.000 1.203 10 G CA 0.615 45.712 45.100 -0.005 0.000 0.987 10 G HN 0.625 nan 8.290 nan 0.000 0.554 11 E N 0.056 120.142 120.200 -0.190 0.000 2.435 11 E HA 0.171 4.521 4.350 -0.000 0.000 0.195 11 E C 0.263 176.745 176.600 -0.195 0.000 1.029 11 E CA -0.051 56.133 56.400 -0.361 0.000 0.865 11 E CB -0.022 29.325 29.700 -0.589 0.000 0.833 11 E HN 0.329 nan 8.360 nan 0.000 0.510 12 F N 0.055 120.232 119.950 0.378 0.000 2.385 12 F HA 0.558 5.084 4.527 -0.000 0.000 0.336 12 F C 1.245 177.258 175.800 0.355 0.000 1.100 12 F CA 0.416 58.638 58.000 0.369 0.000 1.116 12 F CB 1.662 40.839 39.000 0.294 0.000 1.166 12 F HN 0.091 nan 8.300 nan 0.000 0.511 13 G N 0.373 109.393 108.800 0.366 0.000 2.395 13 G HA2 0.457 4.417 3.960 -0.000 0.000 0.201 13 G HA3 0.457 4.417 3.960 -0.000 0.000 0.201 13 G C -0.136 174.559 174.900 -0.341 0.000 1.206 13 G CA -0.078 45.036 45.100 0.023 0.000 1.210 13 G HN 1.887 nan 8.290 nan 0.000 0.557 14 G N -1.338 106.896 108.800 -0.943 0.000 2.660 14 G HA2 0.348 4.308 3.960 -0.000 0.000 0.247 14 G HA3 0.348 4.308 3.960 -0.000 0.000 0.247 14 G C -0.139 174.567 174.900 -0.323 0.000 1.328 14 G CA 0.478 45.057 45.100 -0.867 0.000 0.884 14 G HN 1.645 nan 8.290 nan 0.000 0.531 15 M N 0.097 119.471 119.600 -0.377 0.000 2.353 15 M HA 0.321 4.800 4.480 -0.000 0.000 0.218 15 M C -1.126 175.021 176.300 -0.254 0.000 1.044 15 M CA -0.116 55.067 55.300 -0.195 0.000 0.615 15 M CB 1.330 33.853 32.600 -0.129 0.000 1.531 15 M HN 0.411 nan 8.290 nan 0.000 0.378 16 Y N 1.764 122.063 120.300 -0.002 0.000 2.667 16 Y HA 0.377 4.927 4.550 -0.000 0.000 0.340 16 Y C 0.426 176.332 175.900 0.010 0.000 1.303 16 Y CA -0.682 57.431 58.100 0.020 0.000 1.769 16 Y CB -0.128 38.361 38.460 0.047 0.000 1.804 16 Y HN 0.332 nan 8.280 nan 0.000 0.451 17 V N -1.423 118.531 119.914 0.067 0.000 3.074 17 V HA 0.750 4.870 4.120 -0.000 0.000 0.314 17 V C -2.593 173.505 176.094 0.007 0.000 1.117 17 V CA -3.343 58.980 62.300 0.039 0.000 1.014 17 V CB 1.588 33.417 31.823 0.009 0.000 1.057 17 V HN 0.079 nan 8.190 nan 0.000 0.438 18 P HA 0.173 nan 4.420 nan 0.000 0.267 18 P C 0.422 177.680 177.300 -0.070 0.000 1.200 18 P CA 0.083 63.167 63.100 -0.025 0.000 0.772 18 P CB 0.544 32.226 31.700 -0.031 0.000 0.855 19 Q N 2.391 122.154 119.800 -0.061 0.000 2.197 19 Q HA -0.191 4.149 4.340 -0.000 0.000 0.207 19 Q C 1.608 177.525 176.000 -0.137 0.000 0.984 19 Q CA 1.533 57.287 55.803 -0.082 0.000 0.869 19 Q CB -0.863 27.841 28.738 -0.057 0.000 0.906 19 Q HN 0.568 nan 8.270 nan 0.000 0.426 20 I N -0.743 119.734 120.570 -0.156 0.000 2.530 20 I HA -0.226 3.943 4.170 -0.000 0.000 0.257 20 I C 1.078 176.904 176.117 -0.485 0.000 1.179 20 I CA 0.966 62.117 61.300 -0.249 0.000 1.440 20 I CB 0.163 38.053 38.000 -0.183 0.000 1.087 20 I HN 0.271 nan 8.210 nan 0.000 0.440 21 L N -0.184 120.788 121.223 -0.419 0.000 2.567 21 L HA 0.002 4.342 4.340 -0.000 0.000 0.225 21 L C 2.189 178.835 176.870 -0.374 0.000 1.119 21 L CA -0.235 54.274 54.840 -0.552 0.000 0.871 21 L CB -0.134 41.681 42.059 -0.408 0.000 1.036 21 L HN 0.221 nan 8.230 nan 0.000 0.459 22 M N 0.066 119.519 119.600 -0.246 0.000 2.159 22 M HA -0.096 4.383 4.480 -0.000 0.000 0.263 22 M C -0.228 175.984 176.300 -0.148 0.000 1.063 22 M CA 1.868 57.076 55.300 -0.154 0.000 1.110 22 M CB -1.967 30.566 32.600 -0.113 0.000 1.374 22 M HN 0.015 nan 8.290 nan 0.000 0.411 23 P HA -0.064 nan 4.420 nan 0.000 0.217 23 P C 1.332 178.567 177.300 -0.108 0.000 1.150 23 P CA 1.860 64.882 63.100 -0.129 0.000 0.832 23 P CB -0.148 31.474 31.700 -0.130 0.000 0.787 24 A N -0.678 122.017 122.820 -0.210 0.000 1.902 24 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 24 A C 2.158 179.784 177.584 0.069 0.000 1.181 24 A CA 1.417 53.394 52.037 -0.100 0.000 0.623 24 A CB -1.604 17.115 19.000 -0.469 0.000 0.818 24 A HN 0.116 nan 8.150 nan 0.000 0.443 25 L N -0.457 120.777 121.223 0.019 0.000 2.109 25 L HA -0.143 4.196 4.340 -0.000 0.000 0.207 25 L C 2.267 179.125 176.870 -0.021 0.000 1.086 25 L CA 0.997 55.864 54.840 0.044 0.000 0.760 25 L CB -0.610 41.466 42.059 0.029 0.000 0.910 25 L HN 0.373 nan 8.230 nan 0.000 0.437 26 N N -0.085 118.602 118.700 -0.021 0.000 2.188 26 N HA -0.214 4.526 4.740 -0.000 0.000 0.184 26 N C 1.853 177.359 175.510 -0.008 0.000 1.018 26 N CA 1.074 54.114 53.050 -0.016 0.000 0.858 26 N CB -0.065 38.411 38.487 -0.020 0.000 0.989 26 N HN 0.453 nan 8.380 nan 0.000 0.426 27 Q N 0.526 120.331 119.800 0.008 0.000 2.079 27 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 27 Q C 2.069 178.083 176.000 0.024 0.000 0.974 27 Q CA 0.935 56.753 55.803 0.025 0.000 0.840 27 Q CB -0.063 28.708 28.738 0.055 0.000 0.898 27 Q HN 0.181 nan 8.270 nan 0.000 0.430 28 L N 1.313 122.556 121.223 0.032 0.000 2.046 28 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 28 L C 2.219 179.050 176.870 -0.066 0.000 1.077 28 L CA 2.186 57.021 54.840 -0.008 0.000 0.747 28 L CB -0.609 41.436 42.059 -0.023 0.000 0.896 28 L HN 0.348 nan 8.230 nan 0.000 0.432 29 E N -0.779 119.368 120.200 -0.090 0.000 2.072 29 E HA -0.294 4.056 4.350 -0.000 0.000 0.191 29 E C 2.019 178.632 176.600 0.021 0.000 0.985 29 E CA 1.219 57.581 56.400 -0.065 0.000 0.801 29 E CB -0.009 29.651 29.700 -0.068 0.000 0.750 29 E HN 0.575 nan 8.360 nan 0.000 0.452 30 E N 0.668 120.867 120.200 -0.001 0.000 2.072 30 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 30 E C 1.729 178.311 176.600 -0.030 0.000 0.985 30 E CA 1.512 57.906 56.400 -0.012 0.000 0.801 30 E CB -0.359 29.334 29.700 -0.012 0.000 0.750 30 E HN 0.322 nan 8.360 nan 0.000 0.452 31 A N 0.047 122.854 122.820 -0.021 0.000 1.902 31 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 31 A C 2.211 179.746 177.584 -0.082 0.000 1.181 31 A CA 1.471 53.478 52.037 -0.049 0.000 0.623 31 A CB -1.010 17.971 19.000 -0.031 0.000 0.818 31 A HN 0.459 nan 8.150 nan 0.000 0.443 32 F N 0.942 120.772 119.950 -0.199 0.000 2.102 32 F HA -0.156 4.371 4.527 -0.001 0.000 0.298 32 F C 2.234 177.906 175.800 -0.214 0.000 1.105 32 F CA 1.936 59.791 58.000 -0.242 0.000 1.239 32 F CB -0.570 38.269 39.000 -0.268 0.000 0.991 32 F HN 0.022 nan 8.300 nan 0.000 0.474 33 V N -0.450 119.299 119.914 -0.275 0.000 2.332 33 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 33 V C 2.712 178.622 176.094 -0.307 0.000 1.055 33 V CA 2.064 64.161 62.300 -0.338 0.000 1.038 33 V CB -1.243 30.502 31.823 -0.130 0.000 0.651 33 V HN 0.537 nan 8.190 nan 0.000 0.450 34 S N -0.126 115.440 115.700 -0.223 0.000 2.356 34 S HA -0.201 4.269 4.470 -0.000 0.000 0.223 34 S C 2.163 176.611 174.600 -0.254 0.000 1.032 34 S CA 1.722 59.811 58.200 -0.185 0.000 1.005 34 S CB -0.399 62.724 63.200 -0.128 0.000 0.867 34 S HN 0.617 nan 8.310 nan 0.000 0.449 35 A N 1.260 123.840 122.820 -0.401 0.000 1.908 35 A HA -0.123 4.196 4.320 -0.000 0.000 0.218 35 A C 2.198 179.487 177.584 -0.493 0.000 1.181 35 A CA 1.608 53.245 52.037 -0.666 0.000 0.627 35 A CB -0.797 17.406 19.000 -1.329 0.000 0.818 35 A HN 0.595 nan 8.150 nan 0.000 0.445 36 Q N -0.242 119.263 119.800 -0.491 0.000 2.291 36 Q HA -0.124 4.215 4.340 -0.000 0.000 0.206 36 Q C 1.495 177.408 176.000 -0.145 0.000 0.976 36 Q CA 1.535 57.150 55.803 -0.314 0.000 0.875 36 Q CB -0.194 28.225 28.738 -0.530 0.000 0.927 36 Q HN 0.749 nan 8.270 nan 0.000 0.450 37 K N 0.161 120.471 120.400 -0.151 0.000 2.361 37 K HA 0.014 4.334 4.320 -0.000 0.000 0.194 37 K C 0.129 176.713 176.600 -0.027 0.000 1.032 37 K CA -0.069 56.173 56.287 -0.075 0.000 1.048 37 K CB 0.459 32.909 32.500 -0.084 0.000 0.842 37 K HN -0.043 nan 8.250 nan 0.000 0.526 38 D N 1.973 122.364 120.400 -0.016 0.000 2.365 38 D HA 0.050 4.690 4.640 -0.000 0.000 0.237 38 D C -1.521 174.847 176.300 0.114 0.000 1.190 38 D CA -2.516 51.512 54.000 0.046 0.000 0.867 38 D CB 1.348 42.182 40.800 0.056 0.000 1.050 38 D HN -0.079 nan 8.370 nan 0.000 0.491 39 P HA -0.183 nan 4.420 nan 0.000 0.219 39 P C 1.096 178.451 177.300 0.093 0.000 1.146 39 P CA 0.763 63.911 63.100 0.081 0.000 0.808 39 P CB 0.546 32.275 31.700 0.048 0.000 0.779 40 E N -0.768 119.488 120.200 0.094 0.000 2.107 40 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 40 E C 1.868 178.531 176.600 0.105 0.000 0.982 40 E CA 0.685 57.132 56.400 0.079 0.000 0.809 40 E CB -0.459 29.281 29.700 0.067 0.000 0.756 40 E HN 0.168 nan 8.360 nan 0.000 0.459 41 F N 1.842 121.802 119.950 0.017 0.000 2.113 41 F HA -0.170 4.356 4.527 -0.000 0.000 0.297 41 F C 2.365 178.206 175.800 0.069 0.000 1.103 41 F CA 1.254 59.266 58.000 0.020 0.000 1.248 41 F CB -0.077 38.925 39.000 0.002 0.000 0.999 41 F HN -0.039 nan 8.300 nan 0.000 0.475 42 Q N 0.682 120.666 119.800 0.306 0.000 2.124 42 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 42 Q C 2.489 178.539 176.000 0.084 0.000 0.977 42 Q CA 1.510 57.459 55.803 0.245 0.000 0.850 42 Q CB -1.150 27.723 28.738 0.225 0.000 0.901 42 Q HN 0.559 nan 8.270 nan 0.000 0.429 43 A N 0.714 123.560 122.820 0.043 0.000 1.930 43 A HA -0.219 4.100 4.320 -0.000 0.000 0.217 43 A C 2.100 179.662 177.584 -0.036 0.000 1.175 43 A CA 1.608 53.646 52.037 0.002 0.000 0.627 43 A CB -0.495 18.509 19.000 0.006 0.000 0.815 43 A HN 0.414 nan 8.150 nan 0.000 0.443 44 Q N -1.830 117.924 119.800 -0.076 0.000 2.079 44 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 44 Q C 1.857 177.798 176.000 -0.099 0.000 0.974 44 Q CA 1.587 57.321 55.803 -0.115 0.000 0.840 44 Q CB -0.264 28.364 28.738 -0.184 0.000 0.898 44 Q HN 0.586 nan 8.270 nan 0.000 0.430 45 F N 0.848 120.565 119.950 -0.389 0.000 2.102 45 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 45 F C 2.029 177.718 175.800 -0.184 0.000 1.105 45 F CA 1.349 59.126 58.000 -0.371 0.000 1.239 45 F CB -0.992 37.722 39.000 -0.477 0.000 0.991 45 F HN 0.152 nan 8.300 nan 0.000 0.474 46 A N -0.166 122.570 122.820 -0.140 0.000 1.902 46 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 46 A C 1.983 179.494 177.584 -0.121 0.000 1.181 46 A CA 2.022 53.940 52.037 -0.198 0.000 0.623 46 A CB -1.267 17.667 19.000 -0.110 0.000 0.818 46 A HN 0.483 nan 8.150 nan 0.000 0.443 47 D N -0.145 120.213 120.400 -0.070 0.000 2.097 47 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 47 D C 1.825 178.113 176.300 -0.021 0.000 0.989 47 D CA 1.469 55.444 54.000 -0.043 0.000 0.827 47 D CB -0.241 40.536 40.800 -0.038 0.000 0.966 47 D HN 0.418 nan 8.370 nan 0.000 0.456 48 L N -0.169 121.047 121.223 -0.013 0.000 2.046 48 L HA -0.133 4.206 4.340 -0.000 0.000 0.208 48 L C 2.681 179.601 176.870 0.084 0.000 1.077 48 L CA 0.678 55.547 54.840 0.048 0.000 0.747 48 L CB -0.437 41.649 42.059 0.045 0.000 0.896 48 L HN 0.187 nan 8.230 nan 0.000 0.432 49 L N -0.178 121.028 121.223 -0.029 0.000 2.046 49 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 49 L C 2.709 179.556 176.870 -0.038 0.000 1.077 49 L CA 1.475 56.273 54.840 -0.069 0.000 0.747 49 L CB -0.467 41.432 42.059 -0.266 0.000 0.896 49 L HN 0.284 nan 8.230 nan 0.000 0.432 50 K N -0.007 120.365 120.400 -0.047 0.000 2.021 50 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 50 K C 1.695 178.288 176.600 -0.012 0.000 1.047 50 K CA 1.217 57.484 56.287 -0.034 0.000 0.943 50 K CB 0.120 32.595 32.500 -0.041 0.000 0.725 50 K HN 0.258 nan 8.250 nan 0.000 0.439 51 N N -0.650 118.056 118.700 0.009 0.000 2.422 51 N HA -0.074 4.666 4.740 -0.000 0.000 0.181 51 N C 0.998 176.543 175.510 0.059 0.000 1.080 51 N CA 0.603 53.665 53.050 0.021 0.000 0.893 51 N CB 0.338 38.836 38.487 0.019 0.000 0.973 51 N HN 0.291 nan 8.380 nan 0.000 0.456 52 Y N 0.590 120.852 120.300 -0.063 0.000 2.594 52 Y HA 0.418 4.967 4.550 -0.000 0.000 0.283 52 Y C 2.088 177.936 175.900 -0.085 0.000 1.140 52 Y CA 0.484 58.532 58.100 -0.088 0.000 1.261 52 Y CB -0.212 38.215 38.460 -0.055 0.000 1.358 52 Y HN -0.064 nan 8.280 nan 0.000 0.513 53 A N -0.296 122.508 122.820 -0.026 0.000 2.021 53 A HA 0.359 4.679 4.320 -0.000 0.000 0.216 53 A C 1.788 179.347 177.584 -0.043 0.000 1.163 53 A CA 1.119 53.132 52.037 -0.039 0.000 0.676 53 A CB -1.045 18.004 19.000 0.081 0.000 0.818 53 A HN 1.056 nan 8.150 nan 0.000 0.453 54 G N -0.966 107.807 108.800 -0.045 0.000 2.134 54 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.209 54 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.209 54 G C 0.170 175.058 174.900 -0.020 0.000 0.993 54 G CA 0.025 45.102 45.100 -0.037 0.000 0.669 54 G HN 0.553 nan 8.290 nan 0.000 0.519 55 R N 0.860 121.348 120.500 -0.021 0.000 2.582 55 R HA 0.413 4.753 4.340 -0.000 0.000 0.271 55 R C -1.933 174.352 176.300 -0.026 0.000 1.078 55 R CA -0.962 55.124 56.100 -0.023 0.000 1.127 55 R CB 0.572 30.846 30.300 -0.044 0.000 1.038 55 R HN 0.242 nan 8.270 nan 0.000 0.500 56 P HA 0.051 nan 4.420 nan 0.000 0.276 56 P C -0.520 176.782 177.300 0.003 0.000 1.244 56 P CA -0.344 62.751 63.100 -0.009 0.000 0.801 56 P CB 0.880 32.575 31.700 -0.008 0.000 1.006 57 T N -1.582 112.981 114.554 0.014 0.000 2.922 57 T HA 0.599 4.949 4.350 -0.000 0.000 0.285 57 T C 0.488 175.205 174.700 0.029 0.000 1.005 57 T CA -0.782 61.332 62.100 0.023 0.000 1.061 57 T CB 0.704 69.593 68.868 0.035 0.000 1.007 57 T HN 0.542 nan 8.240 nan 0.000 0.502 58 A N 1.492 124.331 122.820 0.032 0.000 2.386 58 A HA 0.555 4.875 4.320 -0.000 0.000 0.246 58 A C -0.194 177.425 177.584 0.060 0.000 1.089 58 A CA -0.643 51.419 52.037 0.041 0.000 0.790 58 A CB -0.117 18.906 19.000 0.039 0.000 1.042 58 A HN 0.903 nan 8.150 nan 0.000 0.497 59 L N 1.317 122.587 121.223 0.079 0.000 2.345 59 L HA 0.465 4.805 4.340 -0.000 0.000 0.274 59 L C -0.244 176.750 176.870 0.206 0.000 0.999 59 L CA 0.282 55.195 54.840 0.122 0.000 0.849 59 L CB 1.378 43.475 42.059 0.063 0.000 1.220 59 L HN 0.623 nan 8.230 nan 0.000 0.422 60 T N 4.212 118.876 114.554 0.184 0.000 2.767 60 T HA 0.279 4.628 4.350 -0.000 0.000 0.288 60 T C -0.228 174.512 174.700 0.067 0.000 0.963 60 T CA -0.420 61.757 62.100 0.127 0.000 1.019 60 T CB 0.941 69.840 68.868 0.051 0.000 0.923 60 T HN 0.451 nan 8.240 nan 0.000 0.468 61 K N 2.691 123.036 120.400 -0.093 0.000 2.276 61 K HA 0.310 4.630 4.320 -0.000 0.000 0.285 61 K C -0.489 175.955 176.600 -0.261 0.000 1.062 61 K CA -0.646 55.350 56.287 -0.484 0.000 0.918 61 K CB 0.262 32.380 32.500 -0.637 0.000 1.055 61 K HN 0.646 nan 8.250 nan 0.000 0.477 62 C N 4.189 123.344 119.300 -0.241 0.000 2.632 62 C HA 0.098 4.558 4.460 -0.000 0.000 0.415 62 C C 1.012 175.916 174.990 -0.142 0.000 1.332 62 C CA -0.263 58.672 59.018 -0.139 0.000 1.874 62 C CB 0.005 27.682 27.740 -0.105 0.000 2.596 62 C HN 0.859 nan 8.230 nan 0.000 0.590 63 Q N 1.233 120.976 119.800 -0.095 0.000 2.139 63 Q HA 0.133 4.472 4.340 -0.000 0.000 0.219 63 Q C 0.674 176.638 176.000 -0.060 0.000 0.805 63 Q CA 0.060 55.813 55.803 -0.082 0.000 1.024 63 Q CB 0.338 29.035 28.738 -0.068 0.000 1.163 63 Q HN 0.711 nan 8.270 nan 0.000 0.485 64 N N -0.158 118.508 118.700 -0.056 0.000 2.428 64 N HA 0.062 4.802 4.740 -0.000 0.000 0.249 64 N C 1.665 177.110 175.510 -0.109 0.000 1.092 64 N CA 0.416 53.433 53.050 -0.055 0.000 0.833 64 N CB 0.475 38.966 38.487 0.006 0.000 1.575 64 N HN 0.215 nan 8.380 nan 0.000 0.476 65 I N 0.512 121.023 120.570 -0.099 0.000 2.614 65 I HA -0.022 4.147 4.170 -0.000 0.000 0.258 65 I C 1.485 177.530 176.117 -0.120 0.000 1.189 65 I CA 1.387 62.606 61.300 -0.135 0.000 1.462 65 I CB -0.610 37.344 38.000 -0.076 0.000 1.092 65 I HN -0.040 nan 8.210 nan 0.000 0.442 66 T N -1.047 113.448 114.554 -0.099 0.000 3.105 66 T HA 0.552 4.901 4.350 -0.000 0.000 0.253 66 T C 0.887 175.539 174.700 -0.080 0.000 1.047 66 T CA 0.023 62.072 62.100 -0.086 0.000 0.944 66 T CB -0.322 68.498 68.868 -0.080 0.000 1.016 66 T HN 0.383 nan 8.240 nan 0.000 0.544 67 A N 0.728 123.495 122.820 -0.088 0.000 2.565 67 A HA 0.503 4.823 4.320 -0.000 0.000 0.237 67 A C 1.723 179.267 177.584 -0.067 0.000 1.053 67 A CA 0.355 52.347 52.037 -0.074 0.000 0.755 67 A CB -1.093 17.860 19.000 -0.079 0.000 0.980 67 A HN 1.560 nan 8.150 nan 0.000 0.506 68 G N 1.228 109.997 108.800 -0.052 0.000 2.148 68 G HA2 -0.082 3.877 3.960 -0.000 0.000 0.254 68 G HA3 -0.082 3.877 3.960 -0.000 0.000 0.254 68 G C 0.484 175.359 174.900 -0.042 0.000 0.981 68 G CA 1.320 46.394 45.100 -0.044 0.000 0.670 68 G HN 2.506 nan 8.290 nan 0.000 0.528 69 T N -4.003 110.524 114.554 -0.045 0.000 2.838 69 T HA 0.717 5.067 4.350 -0.000 0.000 0.292 69 T C 0.524 175.202 174.700 -0.036 0.000 1.113 69 T CA -0.671 61.404 62.100 -0.041 0.000 1.008 69 T CB 1.624 70.463 68.868 -0.048 0.000 1.259 69 T HN 0.111 nan 8.240 nan 0.000 0.520 70 R N 0.189 120.670 120.500 -0.032 0.000 2.515 70 R HA 0.268 4.608 4.340 -0.000 0.000 0.294 70 R C -0.181 176.104 176.300 -0.025 0.000 1.021 70 R CA -0.261 55.824 56.100 -0.026 0.000 1.081 70 R CB 0.246 30.534 30.300 -0.020 0.000 1.263 70 R HN 0.564 nan 8.270 nan 0.000 0.557 71 T N 0.844 115.378 114.554 -0.033 0.000 2.837 71 T HA 0.228 4.577 4.350 -0.000 0.000 0.285 71 T C 0.042 174.720 174.700 -0.036 0.000 0.984 71 T CA 0.122 62.203 62.100 -0.032 0.000 1.049 71 T CB 1.951 70.794 68.868 -0.041 0.000 0.947 71 T HN -0.093 nan 8.240 nan 0.000 0.472 72 T N 3.961 118.503 114.554 -0.020 0.000 2.786 72 T HA 0.541 4.891 4.350 -0.000 0.000 0.283 72 T C -0.917 173.772 174.700 -0.018 0.000 0.992 72 T CA -0.541 61.537 62.100 -0.036 0.000 0.954 72 T CB 0.768 69.646 68.868 0.016 0.000 0.934 72 T HN 0.303 nan 8.240 nan 0.000 0.440 73 L N 4.547 125.713 121.223 -0.095 0.000 2.341 73 L HA 0.670 5.010 4.340 -0.000 0.000 0.278 73 L C -1.769 175.028 176.870 -0.123 0.000 1.005 73 L CA -0.633 54.180 54.840 -0.045 0.000 0.818 73 L CB 0.892 42.923 42.059 -0.046 0.000 1.259 73 L HN 0.570 nan 8.230 nan 0.000 0.418 74 Y N 4.581 124.877 120.300 -0.006 0.000 2.468 74 Y HA 0.651 5.201 4.550 -0.000 0.000 0.342 74 Y C -0.592 175.313 175.900 0.008 0.000 1.021 74 Y CA -0.653 57.449 58.100 0.003 0.000 1.079 74 Y CB 2.005 40.471 38.460 0.010 0.000 1.226 74 Y HN 0.386 nan 8.280 nan 0.000 0.460 75 L N 3.343 124.668 121.223 0.171 0.000 2.313 75 L HA 0.454 4.793 4.340 -0.000 0.000 0.283 75 L C -0.554 176.383 176.870 0.112 0.000 1.013 75 L CA -1.227 53.676 54.840 0.106 0.000 0.816 75 L CB 1.559 43.651 42.059 0.056 0.000 1.236 75 L HN 0.390 nan 8.230 nan 0.000 0.419 76 K N 3.775 124.231 120.400 0.094 0.000 2.316 76 K HA 0.157 4.477 4.320 -0.000 0.000 0.289 76 K C 0.024 176.664 176.600 0.067 0.000 1.070 76 K CA -0.165 56.172 56.287 0.084 0.000 0.928 76 K CB 0.472 33.023 32.500 0.085 0.000 1.039 76 K HN 0.268 nan 8.250 nan 0.000 0.480 77 R N 4.373 124.909 120.500 0.061 0.000 4.556 77 R HA 0.032 4.372 4.340 -0.000 0.000 0.197 77 R C -0.136 176.194 176.300 0.050 0.000 1.791 77 R CA -0.066 56.064 56.100 0.049 0.000 1.526 77 R CB -0.070 30.255 30.300 0.040 0.000 1.410 77 R HN 0.633 nan 8.270 nan 0.000 0.826 78 E N 0.986 121.223 120.200 0.062 0.000 2.418 78 E HA -0.128 4.222 4.350 -0.000 0.000 0.197 78 E C 1.042 177.684 176.600 0.070 0.000 1.026 78 E CA 0.627 57.075 56.400 0.080 0.000 0.862 78 E CB 0.181 29.951 29.700 0.117 0.000 0.799 78 E HN 0.523 nan 8.360 nan 0.000 0.518 79 D N 0.118 120.549 120.400 0.053 0.000 2.310 79 D HA -0.153 4.487 4.640 -0.000 0.000 0.212 79 D C 1.593 177.907 176.300 0.024 0.000 0.965 79 D CA 0.398 54.421 54.000 0.038 0.000 0.879 79 D CB -0.189 40.625 40.800 0.024 0.000 0.921 79 D HN 0.255 nan 8.370 nan 0.000 0.510 80 L N -0.171 121.067 121.223 0.026 0.000 2.592 80 L HA 0.173 4.513 4.340 -0.000 0.000 0.227 80 L C 0.779 177.661 176.870 0.021 0.000 1.127 80 L CA -0.468 54.383 54.840 0.018 0.000 0.884 80 L CB 0.017 42.086 42.059 0.016 0.000 1.065 80 L HN 0.011 nan 8.230 nan 0.000 0.457 81 L N -0.030 121.211 121.223 0.029 0.000 2.439 81 L HA 0.115 4.454 4.340 -0.000 0.000 0.269 81 L C 0.530 177.420 176.870 0.033 0.000 1.179 81 L CA -0.042 54.818 54.840 0.033 0.000 0.828 81 L CB 0.321 42.406 42.059 0.043 0.000 1.106 81 L HN 0.038 nan 8.230 nan 0.000 0.467 82 H N 2.992 122.008 119.070 -0.089 0.000 3.034 82 H HA 0.380 4.936 4.556 -0.000 0.000 0.324 82 H C 0.999 176.276 175.328 -0.084 0.000 1.015 82 H CA 0.791 56.757 56.048 -0.137 0.000 1.429 82 H CB 0.417 30.002 29.762 -0.295 0.000 1.429 82 H HN 0.744 nan 8.280 nan 0.000 0.585 83 G N 2.457 110.992 108.800 -0.442 0.000 2.284 83 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 83 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 83 G C 1.218 176.032 174.900 -0.144 0.000 1.009 83 G CA 0.570 45.462 45.100 -0.346 0.000 0.625 83 G HN 1.832 nan 8.290 nan 0.000 0.501 84 G N -0.741 108.012 108.800 -0.079 0.000 2.176 84 G HA2 0.387 4.347 3.960 -0.000 0.000 0.232 84 G HA3 0.387 4.347 3.960 -0.000 0.000 0.232 84 G C 0.590 175.494 174.900 0.006 0.000 0.986 84 G CA 1.129 46.214 45.100 -0.026 0.000 0.643 84 G HN 2.535 nan 8.290 nan 0.000 0.522 85 A N -0.886 121.934 122.820 -0.000 0.000 2.602 85 A HA 0.728 5.048 4.320 -0.000 0.000 0.290 85 A C 0.830 178.433 177.584 0.031 0.000 1.114 85 A CA 0.558 52.623 52.037 0.047 0.000 0.683 85 A CB 0.124 19.137 19.000 0.022 0.000 1.281 85 A HN 1.124 nan 8.150 nan 0.000 0.416 86 H N 0.509 119.600 119.070 0.035 0.000 2.518 86 H HA -0.047 4.508 4.556 -0.000 0.000 0.289 86 H C 0.742 176.114 175.328 0.072 0.000 1.051 86 H CA 1.452 57.531 56.048 0.050 0.000 1.280 86 H CB -0.105 29.685 29.762 0.046 0.000 1.380 86 H HN 0.542 nan 8.280 nan 0.000 0.566 87 K N 0.834 120.845 120.400 -0.648 0.000 2.113 87 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 87 K C 2.068 178.633 176.600 -0.058 0.000 1.047 87 K CA 1.461 57.529 56.287 -0.364 0.000 0.928 87 K CB -0.728 31.639 32.500 -0.222 0.000 0.716 87 K HN 0.399 nan 8.250 nan 0.000 0.446 88 T N 2.083 116.616 114.554 -0.035 0.000 2.759 88 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 88 T C 1.586 176.356 174.700 0.117 0.000 1.042 88 T CA 1.251 63.376 62.100 0.041 0.000 1.140 88 T CB -0.197 68.689 68.868 0.030 0.000 0.864 88 T HN 0.241 nan 8.240 nan 0.000 0.455 89 N N 1.874 120.651 118.700 0.127 0.000 2.011 89 N HA -0.183 4.556 4.740 -0.000 0.000 0.199 89 N C 2.067 177.758 175.510 0.303 0.000 1.047 89 N CA 1.994 55.161 53.050 0.195 0.000 0.863 89 N CB -0.551 38.051 38.487 0.191 0.000 1.056 89 N HN 0.671 nan 8.380 nan 0.000 0.427 90 Q N 0.848 120.818 119.800 0.283 0.000 2.378 90 Q HA 0.019 4.359 4.340 -0.000 0.000 0.205 90 Q C 1.865 178.004 176.000 0.231 0.000 0.954 90 Q CA 0.897 56.903 55.803 0.339 0.000 0.901 90 Q CB -0.396 28.564 28.738 0.370 0.000 0.981 90 Q HN 0.323 nan 8.270 nan 0.000 0.483 91 V N -1.463 118.560 119.914 0.181 0.000 2.427 91 V HA -0.137 3.983 4.120 -0.000 0.000 0.248 91 V C 2.095 178.229 176.094 0.066 0.000 1.051 91 V CA 1.245 63.625 62.300 0.134 0.000 1.048 91 V CB -0.775 31.092 31.823 0.073 0.000 0.666 91 V HN 0.369 nan 8.190 nan 0.000 0.456 92 L N 1.300 122.573 121.223 0.083 0.000 2.046 92 L HA 0.015 4.354 4.340 -0.000 0.000 0.208 92 L C 2.869 179.596 176.870 -0.238 0.000 1.077 92 L CA 1.810 56.670 54.840 0.033 0.000 0.747 92 L CB -1.225 40.961 42.059 0.210 0.000 0.896 92 L HN 0.496 nan 8.230 nan 0.000 0.432 93 G N -1.181 107.276 108.800 -0.571 0.000 2.404 93 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 93 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 93 G C 1.508 176.114 174.900 -0.489 0.000 1.174 93 G CA 0.203 44.418 45.100 -1.475 0.000 0.780 93 G HN 0.338 nan 8.290 nan 0.000 0.537 94 Q N 0.044 119.829 119.800 -0.025 0.000 2.167 94 Q HA -0.004 4.336 4.340 -0.000 0.000 0.202 94 Q C 3.001 179.027 176.000 0.043 0.000 0.970 94 Q CA 1.045 56.961 55.803 0.189 0.000 0.855 94 Q CB -0.197 28.730 28.738 0.314 0.000 0.911 94 Q HN 0.487 nan 8.270 nan 0.000 0.438 95 A N 0.820 123.645 122.820 0.008 0.000 1.898 95 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 95 A C 2.032 179.595 177.584 -0.035 0.000 1.181 95 A CA 0.945 52.980 52.037 -0.003 0.000 0.620 95 A CB -0.578 18.413 19.000 -0.014 0.000 0.819 95 A HN 0.282 nan 8.150 nan 0.000 0.442 96 L N -0.647 120.529 121.223 -0.080 0.000 2.141 96 L HA -0.145 4.194 4.340 -0.000 0.000 0.209 96 L C 2.518 179.477 176.870 0.148 0.000 1.094 96 L CA 0.759 55.575 54.840 -0.040 0.000 0.763 96 L CB -0.454 41.432 42.059 -0.289 0.000 0.908 96 L HN 0.381 nan 8.230 nan 0.000 0.437 97 L N -0.526 120.789 121.223 0.152 0.000 2.056 97 L HA -0.184 4.155 4.340 -0.000 0.000 0.207 97 L C 2.910 179.741 176.870 -0.066 0.000 1.078 97 L CA 1.134 56.019 54.840 0.076 0.000 0.749 97 L CB -0.671 41.408 42.059 0.034 0.000 0.901 97 L HN 0.247 nan 8.230 nan 0.000 0.433 98 A N 0.350 123.071 122.820 -0.165 0.000 1.883 98 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 98 A C 2.292 179.868 177.584 -0.014 0.000 1.186 98 A CA 1.920 53.872 52.037 -0.141 0.000 0.624 98 A CB -0.394 18.570 19.000 -0.060 0.000 0.822 98 A HN 0.346 nan 8.150 nan 0.000 0.444 99 K N -1.000 119.403 120.400 0.005 0.000 2.097 99 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 99 K C 2.341 178.961 176.600 0.033 0.000 1.050 99 K CA 1.259 57.559 56.287 0.022 0.000 0.938 99 K CB -0.183 32.324 32.500 0.012 0.000 0.718 99 K HN 0.456 nan 8.250 nan 0.000 0.442 100 R N 0.954 121.483 120.500 0.050 0.000 2.120 100 R HA -0.064 4.276 4.340 -0.000 0.000 0.234 100 R C 2.016 178.332 176.300 0.027 0.000 1.123 100 R CA 1.331 57.463 56.100 0.054 0.000 0.975 100 R CB 0.004 30.348 30.300 0.074 0.000 0.866 100 R HN 0.195 nan 8.270 nan 0.000 0.446 101 M N -1.663 117.949 119.600 0.019 0.000 2.447 101 M HA 0.124 4.604 4.480 -0.000 0.000 0.264 101 M C 1.091 177.416 176.300 0.041 0.000 1.095 101 M CA 1.113 56.430 55.300 0.028 0.000 1.125 101 M CB 0.783 33.403 32.600 0.035 0.000 1.389 101 M HN 0.480 nan 8.290 nan 0.000 0.459 102 G N 0.846 109.670 108.800 0.041 0.000 2.148 102 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.203 102 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.203 102 G C -0.133 174.802 174.900 0.058 0.000 0.993 102 G CA -0.460 44.666 45.100 0.044 0.000 0.661 102 G HN 0.218 nan 8.290 nan 0.000 0.518 103 K N 0.801 121.246 120.400 0.075 0.000 2.237 103 K HA 0.587 4.907 4.320 -0.000 0.000 0.270 103 K C 1.333 177.983 176.600 0.083 0.000 1.015 103 K CA 0.380 56.730 56.287 0.105 0.000 0.949 103 K CB 1.474 34.073 32.500 0.166 0.000 0.976 103 K HN 0.521 nan 8.250 nan 0.000 0.472 104 S N -0.234 115.516 115.700 0.083 0.000 2.632 104 S HA 0.166 4.635 4.470 -0.000 0.000 0.237 104 S C 0.175 174.815 174.600 0.067 0.000 1.037 104 S CA -0.401 57.836 58.200 0.061 0.000 1.009 104 S CB 0.541 63.768 63.200 0.044 0.000 0.974 104 S HN 0.558 nan 8.310 nan 0.000 0.544 105 E N 0.708 120.965 120.200 0.094 0.000 2.281 105 E HA 0.600 4.950 4.350 -0.000 0.000 0.262 105 E C -1.294 175.379 176.600 0.121 0.000 0.933 105 E CA -0.945 55.511 56.400 0.092 0.000 0.809 105 E CB 1.559 31.315 29.700 0.093 0.000 1.242 105 E HN 0.145 nan 8.360 nan 0.000 0.418 106 I N 2.468 123.093 120.570 0.092 0.000 2.569 106 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 106 I C -0.555 175.602 176.117 0.066 0.000 1.088 106 I CA -0.443 60.911 61.300 0.090 0.000 1.047 106 I CB 1.492 39.532 38.000 0.067 0.000 1.237 106 I HN 0.467 nan 8.210 nan 0.000 0.421 107 I N 4.719 125.334 120.570 0.076 0.000 2.441 107 I HA 0.798 4.968 4.170 -0.000 0.000 0.295 107 I C 0.028 176.251 176.117 0.178 0.000 0.994 107 I CA -0.450 60.925 61.300 0.124 0.000 1.144 107 I CB 2.155 40.245 38.000 0.150 0.000 1.314 107 I HN 0.709 nan 8.210 nan 0.000 0.445 108 A N 5.292 128.229 122.820 0.196 0.000 2.606 108 A HA 0.739 5.059 4.320 -0.000 0.000 0.293 108 A C -1.329 176.423 177.584 0.279 0.000 1.082 108 A CA -0.626 51.545 52.037 0.223 0.000 0.685 108 A CB 1.948 20.980 19.000 0.054 0.000 1.284 108 A HN 0.652 nan 8.150 nan 0.000 0.408 109 E N 0.422 120.799 120.200 0.295 0.000 2.263 109 E HA 0.810 5.160 4.350 -0.000 0.000 0.264 109 E C -1.097 175.604 176.600 0.169 0.000 0.923 109 E CA -0.678 55.856 56.400 0.223 0.000 0.802 109 E CB 2.078 31.877 29.700 0.165 0.000 1.228 109 E HN 0.636 nan 8.360 nan 0.000 0.417 110 T N -0.139 114.468 114.554 0.089 0.000 2.889 110 T HA 0.583 4.933 4.350 -0.000 0.000 0.315 110 T C -0.098 174.605 174.700 0.005 0.000 1.291 110 T CA 0.084 62.218 62.100 0.056 0.000 1.028 110 T CB 1.356 70.258 68.868 0.056 0.000 1.235 110 T HN 0.534 nan 8.240 nan 0.000 0.491 111 G N 0.984 109.774 108.800 -0.016 0.000 2.797 111 G HA2 0.444 4.404 3.960 -0.000 0.000 0.211 111 G HA3 0.444 4.404 3.960 -0.000 0.000 0.211 111 G C 1.433 176.331 174.900 -0.003 0.000 1.236 111 G CA 0.590 45.676 45.100 -0.023 0.000 0.833 111 G HN 0.944 nan 8.290 nan 0.000 0.624 112 A N -0.003 122.817 122.820 0.000 0.000 2.235 112 A HA 0.434 4.754 4.320 -0.000 0.000 0.208 112 A C 2.060 179.659 177.584 0.024 0.000 1.172 112 A CA 1.437 53.483 52.037 0.017 0.000 0.786 112 A CB -0.703 18.310 19.000 0.022 0.000 0.804 112 A HN 1.799 nan 8.150 nan 0.000 0.479 113 G N -0.374 108.438 108.800 0.019 0.000 2.179 113 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 113 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 113 G C 0.949 175.851 174.900 0.002 0.000 0.977 113 G CA 0.662 45.771 45.100 0.015 0.000 0.641 113 G HN 0.471 nan 8.290 nan 0.000 0.533 114 N N 0.003 118.707 118.700 0.007 0.000 2.171 114 N HA -0.039 4.701 4.740 -0.000 0.000 0.184 114 N C 1.642 177.135 175.510 -0.028 0.000 1.021 114 N CA 1.705 54.745 53.050 -0.016 0.000 0.854 114 N CB -0.441 38.037 38.487 -0.014 0.000 0.994 114 N HN 0.677 nan 8.380 nan 0.000 0.426 115 H N 0.042 119.059 119.070 -0.088 0.000 2.423 115 H HA 0.070 4.626 4.556 -0.000 0.000 0.297 115 H C 1.897 177.185 175.328 -0.065 0.000 1.075 115 H CA 1.695 57.686 56.048 -0.095 0.000 1.342 115 H CB -0.445 29.253 29.762 -0.105 0.000 1.395 115 H HN 0.195 nan 8.280 nan 0.000 0.530 116 G N -0.185 108.531 108.800 -0.139 0.000 2.404 116 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.215 116 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.215 116 G C 1.811 176.616 174.900 -0.158 0.000 1.174 116 G CA 1.018 46.022 45.100 -0.160 0.000 0.780 116 G HN 0.367 nan 8.290 nan 0.000 0.537 117 V N 1.599 121.448 119.914 -0.108 0.000 2.343 117 V HA -0.127 3.992 4.120 -0.000 0.000 0.247 117 V C 3.321 179.346 176.094 -0.116 0.000 1.051 117 V CA 1.999 64.245 62.300 -0.090 0.000 1.036 117 V CB -0.788 30.994 31.823 -0.069 0.000 0.654 117 V HN 0.476 nan 8.190 nan 0.000 0.451 118 A N -0.377 122.354 122.820 -0.149 0.000 1.902 118 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 118 A C 2.489 179.988 177.584 -0.141 0.000 1.181 118 A CA 2.247 54.205 52.037 -0.131 0.000 0.623 118 A CB -0.694 18.236 19.000 -0.116 0.000 0.818 118 A HN 0.512 nan 8.150 nan 0.000 0.443 119 S N -0.064 115.471 115.700 -0.273 0.000 2.368 119 S HA -0.036 4.434 4.470 -0.000 0.000 0.225 119 S C 2.302 176.838 174.600 -0.106 0.000 1.030 119 S CA 1.194 59.258 58.200 -0.227 0.000 0.999 119 S CB -0.469 62.525 63.200 -0.343 0.000 0.844 119 S HN 0.795 nan 8.310 nan 0.000 0.459 120 A N 2.018 124.779 122.820 -0.098 0.000 1.873 120 A HA -0.044 4.276 4.320 -0.000 0.000 0.215 120 A C 2.212 179.791 177.584 -0.008 0.000 1.186 120 A CA 1.665 53.673 52.037 -0.049 0.000 0.616 120 A CB -0.808 18.163 19.000 -0.048 0.000 0.823 120 A HN 0.527 nan 8.150 nan 0.000 0.442 121 L N -1.640 119.587 121.223 0.008 0.000 2.093 121 L HA 0.114 4.454 4.340 -0.000 0.000 0.208 121 L C 2.412 179.348 176.870 0.109 0.000 1.085 121 L CA 2.167 57.061 54.840 0.090 0.000 0.755 121 L CB -1.296 40.830 42.059 0.112 0.000 0.904 121 L HN 0.187 nan 8.230 nan 0.000 0.435 122 A N -0.053 122.806 122.820 0.066 0.000 1.898 122 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 122 A C 2.431 180.009 177.584 -0.010 0.000 1.181 122 A CA 1.917 53.974 52.037 0.032 0.000 0.620 122 A CB -1.008 18.007 19.000 0.025 0.000 0.819 122 A HN 0.551 nan 8.150 nan 0.000 0.442 123 S N -0.071 115.627 115.700 -0.005 0.000 2.383 123 S HA -0.015 4.455 4.470 -0.000 0.000 0.227 123 S C 2.288 176.883 174.600 -0.009 0.000 1.026 123 S CA 1.108 59.304 58.200 -0.007 0.000 0.981 123 S CB -0.428 62.769 63.200 -0.005 0.000 0.818 123 S HN 0.785 nan 8.310 nan 0.000 0.472 124 A N 1.364 124.185 122.820 0.003 0.000 1.902 124 A HA -0.031 4.288 4.320 -0.000 0.000 0.217 124 A C 2.130 179.706 177.584 -0.014 0.000 1.181 124 A CA 1.369 53.410 52.037 0.007 0.000 0.623 124 A CB -0.685 18.335 19.000 0.034 0.000 0.818 124 A HN 0.427 nan 8.150 nan 0.000 0.443 125 L N -0.562 120.638 121.223 -0.039 0.000 2.056 125 L HA 0.025 4.365 4.340 -0.000 0.000 0.207 125 L C 1.737 178.533 176.870 -0.123 0.000 1.078 125 L CA 1.704 56.468 54.840 -0.125 0.000 0.749 125 L CB -0.249 41.618 42.059 -0.319 0.000 0.901 125 L HN 0.356 nan 8.230 nan 0.000 0.433 126 L N -0.311 120.854 121.223 -0.096 0.000 2.628 126 L HA 0.355 4.695 4.340 -0.000 0.000 0.229 126 L C 1.052 177.896 176.870 -0.042 0.000 1.137 126 L CA 0.283 55.077 54.840 -0.078 0.000 0.909 126 L CB -0.633 41.380 42.059 -0.077 0.000 1.137 126 L HN 0.457 nan 8.230 nan 0.000 0.470 127 G N 1.447 110.229 108.800 -0.031 0.000 2.298 127 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.287 127 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.287 127 G C -0.363 174.535 174.900 -0.002 0.000 1.075 127 G CA -0.017 45.074 45.100 -0.015 0.000 0.960 127 G HN 0.250 nan 8.290 nan 0.000 0.502 128 L N -0.914 120.310 121.223 0.002 0.000 2.341 128 L HA 0.625 4.965 4.340 -0.000 0.000 0.267 128 L C 0.590 177.469 176.870 0.015 0.000 1.009 128 L CA -1.198 53.652 54.840 0.016 0.000 0.819 128 L CB 2.011 44.085 42.059 0.026 0.000 1.323 128 L HN 0.175 nan 8.230 nan 0.000 0.425 129 K N 0.845 121.259 120.400 0.023 0.000 2.126 129 K HA 0.520 4.840 4.320 -0.000 0.000 0.257 129 K C -1.263 175.345 176.600 0.014 0.000 1.007 129 K CA -0.317 55.979 56.287 0.015 0.000 0.928 129 K CB 1.438 33.950 32.500 0.020 0.000 1.013 129 K HN 0.657 nan 8.250 nan 0.000 0.473 130 C N 4.018 123.315 119.300 -0.004 0.000 2.871 130 C HA 0.522 4.981 4.460 -0.000 0.000 0.378 130 C C -1.729 173.232 174.990 -0.049 0.000 1.052 130 C CA -0.732 58.275 59.018 -0.017 0.000 1.250 130 C CB 0.633 28.358 27.740 -0.025 0.000 1.689 130 C HN 1.047 nan 8.230 nan 0.000 0.506 131 R N 5.396 125.855 120.500 -0.068 0.000 2.561 131 R HA 0.862 5.202 4.340 -0.000 0.000 0.297 131 R C -1.488 174.686 176.300 -0.209 0.000 0.969 131 R CA -0.740 55.269 56.100 -0.151 0.000 0.879 131 R CB 1.139 31.333 30.300 -0.178 0.000 1.178 131 R HN 0.658 nan 8.270 nan 0.000 0.445 132 I N 2.990 123.410 120.570 -0.249 0.000 2.404 132 I HA 0.323 4.493 4.170 -0.000 0.000 0.293 132 I C -0.853 175.084 176.117 -0.301 0.000 0.992 132 I CA -1.259 59.920 61.300 -0.202 0.000 1.149 132 I CB 1.440 39.374 38.000 -0.110 0.000 1.315 132 I HN 0.531 nan 8.210 nan 0.000 0.446 133 Y N 6.216 126.518 120.300 0.004 0.000 2.326 133 Y HA 0.604 5.154 4.550 -0.000 0.000 0.337 133 Y C 0.098 175.988 175.900 -0.018 0.000 1.023 133 Y CA -0.456 57.639 58.100 -0.007 0.000 1.143 133 Y CB 1.571 40.033 38.460 0.003 0.000 1.183 133 Y HN 0.442 nan 8.280 nan 0.000 0.485 134 M N 2.327 121.987 119.600 0.100 0.000 2.324 134 M HA 0.557 5.037 4.480 -0.000 0.000 0.288 134 M C -0.237 176.059 176.300 -0.006 0.000 1.097 134 M CA -0.655 54.665 55.300 0.033 0.000 0.928 134 M CB 1.518 34.117 32.600 -0.003 0.000 1.648 134 M HN 0.800 nan 8.290 nan 0.000 0.460 135 G N 2.212 111.006 108.800 -0.011 0.000 2.305 135 G HA2 0.337 4.297 3.960 -0.000 0.000 0.243 135 G HA3 0.337 4.297 3.960 -0.000 0.000 0.243 135 G C 0.813 175.662 174.900 -0.084 0.000 1.288 135 G CA 0.310 45.384 45.100 -0.043 0.000 0.901 135 G HN 1.069 nan 8.290 nan 0.000 0.516 136 A N 2.536 125.245 122.820 -0.184 0.000 1.986 136 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 136 A C 2.240 179.791 177.584 -0.056 0.000 1.171 136 A CA 2.110 54.011 52.037 -0.226 0.000 0.640 136 A CB -0.307 18.402 19.000 -0.485 0.000 0.811 136 A HN 0.710 nan 8.150 nan 0.000 0.451 137 K N -0.615 119.777 120.400 -0.014 0.000 2.057 137 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 137 K C 1.158 177.775 176.600 0.027 0.000 1.050 137 K CA 1.618 57.922 56.287 0.028 0.000 0.935 137 K CB -0.185 32.342 32.500 0.044 0.000 0.715 137 K HN 0.404 nan 8.250 nan 0.000 0.439 138 D N 0.389 120.796 120.400 0.013 0.000 2.183 138 D HA -0.109 4.531 4.640 -0.000 0.000 0.203 138 D C 1.917 178.231 176.300 0.023 0.000 0.969 138 D CA 0.695 54.706 54.000 0.019 0.000 0.842 138 D CB -0.048 40.758 40.800 0.009 0.000 0.957 138 D HN 0.034 nan 8.370 nan 0.000 0.484 139 V N 1.692 121.607 119.914 0.001 0.000 2.469 139 V HA -0.208 3.912 4.120 -0.000 0.000 0.251 139 V C 2.294 178.408 176.094 0.033 0.000 1.064 139 V CA 1.562 63.862 62.300 -0.001 0.000 1.066 139 V CB -0.231 31.569 31.823 -0.038 0.000 0.667 139 V HN 0.147 nan 8.190 nan 0.000 0.461 140 E N 0.736 120.960 120.200 0.041 0.000 2.057 140 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 140 E C 2.287 178.935 176.600 0.081 0.000 0.969 140 E CA 0.975 57.411 56.400 0.060 0.000 0.812 140 E CB -0.386 29.347 29.700 0.055 0.000 0.777 140 E HN 0.734 nan 8.360 nan 0.000 0.455 141 R N 0.705 121.251 120.500 0.077 0.000 2.316 141 R HA 0.056 4.396 4.340 -0.000 0.000 0.202 141 R C 0.887 177.250 176.300 0.104 0.000 1.029 141 R CA 0.739 56.893 56.100 0.090 0.000 1.018 141 R CB 0.090 30.435 30.300 0.075 0.000 0.888 141 R HN -0.031 nan 8.270 nan 0.000 0.471 142 Q N 0.813 120.674 119.800 0.102 0.000 2.106 142 Q HA 0.111 4.450 4.340 -0.000 0.000 0.273 142 Q C 0.824 176.912 176.000 0.147 0.000 0.853 142 Q CA 0.373 56.243 55.803 0.111 0.000 1.118 142 Q CB 1.615 30.397 28.738 0.072 0.000 1.240 142 Q HN 0.406 nan 8.270 nan 0.000 0.445 143 S N 0.667 116.477 115.700 0.184 0.000 2.400 143 S HA -0.151 4.319 4.470 -0.000 0.000 0.234 143 S C -0.891 173.955 174.600 0.410 0.000 1.049 143 S CA 1.280 59.645 58.200 0.275 0.000 1.039 143 S CB -1.275 62.107 63.200 0.303 0.000 0.856 143 S HN 0.186 nan 8.310 nan 0.000 0.465 144 P HA -0.049 nan 4.420 nan 0.000 0.216 144 P C 1.074 178.510 177.300 0.228 0.000 1.150 144 P CA 1.279 64.514 63.100 0.225 0.000 0.843 144 P CB -0.204 31.596 31.700 0.166 0.000 0.787 145 N N -1.250 117.552 118.700 0.170 0.000 2.409 145 N HA -0.048 4.691 4.740 -0.000 0.000 0.179 145 N C 1.607 177.182 175.510 0.109 0.000 1.032 145 N CA 0.650 53.766 53.050 0.109 0.000 0.898 145 N CB -0.684 37.839 38.487 0.060 0.000 0.971 145 N HN 0.039 nan 8.380 nan 0.000 0.441 146 V N 0.675 120.673 119.914 0.139 0.000 2.358 146 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 146 V C 1.819 177.915 176.094 0.004 0.000 1.047 146 V CA 1.317 63.634 62.300 0.028 0.000 1.035 146 V CB -0.660 31.134 31.823 -0.047 0.000 0.658 146 V HN 0.062 nan 8.190 nan 0.000 0.452 147 F N 0.612 120.565 119.950 0.005 0.000 2.075 147 F HA -0.106 4.421 4.527 -0.000 0.000 0.297 147 F C 2.644 178.444 175.800 0.001 0.000 1.113 147 F CA 1.556 59.559 58.000 0.005 0.000 1.218 147 F CB -0.731 38.277 39.000 0.015 0.000 0.984 147 F HN -0.043 nan 8.300 nan 0.000 0.472 148 R N -0.106 120.522 120.500 0.213 0.000 2.096 148 R HA -0.240 4.100 4.340 -0.000 0.000 0.240 148 R C 2.239 178.570 176.300 0.052 0.000 1.139 148 R CA 2.043 58.205 56.100 0.104 0.000 0.952 148 R CB -0.796 29.543 30.300 0.065 0.000 0.854 148 R HN 0.345 nan 8.270 nan 0.000 0.436 149 M N 0.002 119.618 119.600 0.028 0.000 2.082 149 M HA -0.217 4.263 4.480 -0.000 0.000 0.258 149 M C 2.358 178.649 176.300 -0.015 0.000 1.069 149 M CA 1.838 57.132 55.300 -0.011 0.000 1.102 149 M CB -0.294 32.286 32.600 -0.033 0.000 1.336 149 M HN 0.133 nan 8.290 nan 0.000 0.404 150 R N 0.089 120.577 120.500 -0.020 0.000 2.092 150 R HA -0.045 4.294 4.340 -0.000 0.000 0.231 150 R C 2.112 178.411 176.300 -0.001 0.000 1.119 150 R CA 1.067 57.149 56.100 -0.031 0.000 0.970 150 R CB -0.485 29.773 30.300 -0.069 0.000 0.864 150 R HN 0.376 nan 8.270 nan 0.000 0.440 151 L N 0.355 121.595 121.223 0.029 0.000 2.127 151 L HA -0.142 4.198 4.340 -0.000 0.000 0.211 151 L C 2.083 178.971 176.870 0.030 0.000 1.089 151 L CA 1.206 56.070 54.840 0.040 0.000 0.757 151 L CB -0.170 41.928 42.059 0.066 0.000 0.899 151 L HN 0.245 nan 8.230 nan 0.000 0.434 152 M N -0.904 118.711 119.600 0.024 0.000 2.568 152 M HA 0.157 4.636 4.480 -0.000 0.000 0.226 152 M C 1.146 177.453 176.300 0.011 0.000 1.148 152 M CA 0.589 55.903 55.300 0.024 0.000 1.007 152 M CB 0.289 32.906 32.600 0.028 0.000 1.651 152 M HN 0.360 nan 8.290 nan 0.000 0.488 153 G N 0.989 109.790 108.800 0.001 0.000 2.137 153 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.237 153 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.237 153 G C -0.009 174.879 174.900 -0.020 0.000 1.002 153 G CA 0.084 45.180 45.100 -0.007 0.000 0.702 153 G HN 0.666 nan 8.290 nan 0.000 0.515 154 A N -0.217 122.586 122.820 -0.029 0.000 2.306 154 A HA 0.747 5.067 4.320 -0.000 0.000 0.314 154 A C 0.275 177.821 177.584 -0.063 0.000 1.164 154 A CA 0.157 52.166 52.037 -0.047 0.000 0.822 154 A CB 0.824 19.792 19.000 -0.053 0.000 1.130 154 A HN 0.681 nan 8.150 nan 0.000 0.496 155 E N 2.147 122.300 120.200 -0.079 0.000 2.152 155 E HA 0.425 4.775 4.350 -0.000 0.000 0.285 155 E C -1.248 175.271 176.600 -0.135 0.000 1.043 155 E CA -0.364 55.977 56.400 -0.098 0.000 0.839 155 E CB 0.695 30.335 29.700 -0.101 0.000 1.069 155 E HN 0.353 nan 8.360 nan 0.000 0.399 156 V N 7.195 127.036 119.914 -0.121 0.000 2.364 156 V HA 0.274 4.394 4.120 -0.000 0.000 0.272 156 V C 0.152 176.167 176.094 -0.132 0.000 1.036 156 V CA -0.455 61.768 62.300 -0.129 0.000 0.880 156 V CB 0.891 32.650 31.823 -0.106 0.000 0.991 156 V HN 0.653 nan 8.190 nan 0.000 0.460 157 I N 7.422 127.892 120.570 -0.168 0.000 2.359 157 I HA 0.348 4.517 4.170 -0.000 0.000 0.284 157 I C -2.492 173.609 176.117 -0.028 0.000 1.018 157 I CA -1.995 59.235 61.300 -0.116 0.000 1.173 157 I CB 1.889 39.755 38.000 -0.224 0.000 1.326 157 I HN 0.391 nan 8.210 nan 0.000 0.462 158 P HA 0.072 nan 4.420 nan 0.000 0.271 158 P C -0.635 176.598 177.300 -0.112 0.000 1.220 158 P CA -0.056 62.980 63.100 -0.107 0.000 0.768 158 P CB 0.808 32.421 31.700 -0.145 0.000 0.848 159 V N 4.950 124.779 119.914 -0.141 0.000 2.328 159 V HA 0.135 4.255 4.120 -0.000 0.000 0.278 159 V C 1.008 176.995 176.094 -0.179 0.000 1.021 159 V CA -0.193 62.062 62.300 -0.074 0.000 0.838 159 V CB 0.631 32.462 31.823 0.014 0.000 0.999 159 V HN 0.674 nan 8.190 nan 0.000 0.447 160 H N 1.185 120.279 119.070 0.040 0.000 2.551 160 H HA 0.228 4.783 4.556 -0.000 0.000 0.271 160 H C 0.999 176.341 175.328 0.023 0.000 0.984 160 H CA -0.063 56.002 56.048 0.029 0.000 1.164 160 H CB 0.776 30.553 29.762 0.024 0.000 1.437 160 H HN 0.516 nan 8.280 nan 0.000 0.550 161 S N -0.142 115.620 115.700 0.103 0.000 2.579 161 S HA 0.316 4.786 4.470 -0.000 0.000 0.275 161 S C 1.276 175.902 174.600 0.043 0.000 1.345 161 S CA 0.283 58.521 58.200 0.064 0.000 1.031 161 S CB 1.196 64.420 63.200 0.040 0.000 0.892 161 S HN 0.731 nan 8.310 nan 0.000 0.529 162 G N 2.358 111.176 108.800 0.030 0.000 2.634 162 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.309 162 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.309 162 G C 0.972 175.887 174.900 0.024 0.000 1.265 162 G CA 0.602 45.712 45.100 0.016 0.000 0.998 162 G HN 1.373 nan 8.290 nan 0.000 0.551 163 S N 0.556 116.266 115.700 0.017 0.000 2.607 163 S HA 0.431 4.901 4.470 -0.000 0.000 0.224 163 S C 1.698 176.319 174.600 0.036 0.000 0.969 163 S CA 1.363 59.579 58.200 0.027 0.000 0.927 163 S CB -0.138 63.075 63.200 0.022 0.000 0.772 163 S HN 2.600 nan 8.310 nan 0.000 0.533 164 A N 0.546 123.384 122.820 0.031 0.000 2.791 164 A HA -0.120 4.200 4.320 -0.000 0.000 0.292 164 A C 0.764 178.353 177.584 0.009 0.000 1.487 164 A CA 1.008 53.055 52.037 0.015 0.000 0.760 164 A CB -2.576 16.441 19.000 0.028 0.000 1.031 164 A HN 1.218 nan 8.150 nan 0.000 0.503 165 T N -4.925 109.640 114.554 0.018 0.000 2.645 165 T HA 0.646 4.996 4.350 -0.000 0.000 0.273 165 T C 1.018 175.732 174.700 0.024 0.000 0.960 165 T CA -0.103 62.009 62.100 0.021 0.000 1.051 165 T CB 0.231 69.118 68.868 0.031 0.000 1.366 165 T HN 1.204 nan 8.240 nan 0.000 0.536 166 L N 1.431 122.668 121.223 0.023 0.000 2.010 166 L HA -0.128 4.212 4.340 -0.000 0.000 0.219 166 L C 2.648 179.534 176.870 0.026 0.000 1.077 166 L CA 2.676 57.512 54.840 -0.006 0.000 0.773 166 L CB -1.056 40.975 42.059 -0.046 0.000 0.892 166 L HN 0.927 nan 8.230 nan 0.000 0.436 167 K N -0.772 119.729 120.400 0.167 0.000 2.044 167 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 167 K C 1.731 178.385 176.600 0.091 0.000 1.049 167 K CA 2.164 58.578 56.287 0.212 0.000 0.927 167 K CB -0.397 32.200 32.500 0.162 0.000 0.713 167 K HN 0.577 nan 8.250 nan 0.000 0.443 168 D N 0.213 120.643 120.400 0.051 0.000 2.144 168 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 168 D C 1.903 178.197 176.300 -0.009 0.000 0.978 168 D CA 1.282 55.296 54.000 0.023 0.000 0.833 168 D CB -0.085 40.726 40.800 0.018 0.000 0.961 168 D HN 0.437 nan 8.370 nan 0.000 0.470 169 A N 0.958 123.775 122.820 -0.006 0.000 1.930 169 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 169 A C 2.571 180.124 177.584 -0.051 0.000 1.175 169 A CA 0.965 53.004 52.037 0.004 0.000 0.627 169 A CB -0.906 18.121 19.000 0.044 0.000 0.815 169 A HN 0.304 nan 8.150 nan 0.000 0.443 170 C N -0.029 119.219 119.300 -0.088 0.000 2.413 170 C HA -0.121 4.338 4.460 -0.000 0.000 0.276 170 C C 2.689 177.638 174.990 -0.069 0.000 1.236 170 C CA 1.151 60.078 59.018 -0.152 0.000 1.735 170 C CB -1.454 25.959 27.740 -0.546 0.000 2.031 170 C HN 0.650 nan 8.230 nan 0.000 0.474 171 N N 0.995 119.675 118.700 -0.035 0.000 2.061 171 N HA -0.132 4.608 4.740 -0.000 0.000 0.193 171 N C 1.612 177.063 175.510 -0.099 0.000 1.030 171 N CA 1.334 54.394 53.050 0.017 0.000 0.856 171 N CB -0.557 37.969 38.487 0.064 0.000 1.023 171 N HN 0.590 nan 8.380 nan 0.000 0.424 172 E N 1.122 121.186 120.200 -0.227 0.000 2.077 172 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 172 E C 2.000 178.193 176.600 -0.679 0.000 0.989 172 E CA 0.835 56.943 56.400 -0.487 0.000 0.800 172 E CB -0.420 28.846 29.700 -0.722 0.000 0.746 172 E HN 0.345 nan 8.360 nan 0.000 0.452 173 A N 1.331 123.801 122.820 -0.583 0.000 1.940 173 A HA -0.150 4.169 4.320 -0.000 0.000 0.219 173 A C 2.388 179.724 177.584 -0.413 0.000 1.176 173 A CA 1.111 52.910 52.037 -0.398 0.000 0.631 173 A CB -0.683 18.238 19.000 -0.130 0.000 0.814 173 A HN 0.174 nan 8.150 nan 0.000 0.446 174 L N -1.282 119.770 121.223 -0.286 0.000 2.056 174 L HA -0.161 4.178 4.340 -0.000 0.000 0.207 174 L C 2.918 179.767 176.870 -0.035 0.000 1.078 174 L CA 1.306 56.060 54.840 -0.142 0.000 0.749 174 L CB -0.424 41.647 42.059 0.019 0.000 0.901 174 L HN 0.385 nan 8.230 nan 0.000 0.433 175 R N -0.325 120.137 120.500 -0.064 0.000 2.091 175 R HA -0.206 4.134 4.340 -0.000 0.000 0.238 175 R C 1.974 178.278 176.300 0.006 0.000 1.136 175 R CA 1.655 57.740 56.100 -0.026 0.000 0.959 175 R CB -0.446 29.823 30.300 -0.052 0.000 0.856 175 R HN 0.343 nan 8.270 nan 0.000 0.437 176 D N 0.025 120.410 120.400 -0.025 0.000 2.097 176 D HA -0.200 4.440 4.640 -0.000 0.000 0.195 176 D C 1.565 177.978 176.300 0.187 0.000 0.989 176 D CA 0.897 54.947 54.000 0.083 0.000 0.827 176 D CB -0.153 40.733 40.800 0.144 0.000 0.966 176 D HN 0.196 nan 8.370 nan 0.000 0.456 177 W N 1.393 122.656 121.300 -0.062 0.000 2.425 177 W HA 0.012 4.672 4.660 -0.000 0.000 0.277 177 W C 2.395 179.004 176.519 0.151 0.000 1.231 177 W CA 1.078 58.430 57.345 0.011 0.000 1.248 177 W CB -0.496 28.887 29.460 -0.128 0.000 1.117 177 W HN -0.110 nan 8.180 nan 0.000 0.568 178 S N -0.775 115.025 115.700 0.167 0.000 2.442 178 S HA -0.050 4.420 4.470 -0.000 0.000 0.236 178 S C 1.813 176.537 174.600 0.207 0.000 1.007 178 S CA 1.312 59.572 58.200 0.099 0.000 0.965 178 S CB -0.431 62.798 63.200 0.048 0.000 0.773 178 S HN 0.413 nan 8.310 nan 0.000 0.504 179 G N 0.220 109.104 108.800 0.140 0.000 3.079 179 G HA2 0.176 4.136 3.960 -0.000 0.000 0.233 179 G HA3 0.176 4.136 3.960 -0.000 0.000 0.233 179 G C 0.604 175.470 174.900 -0.058 0.000 1.062 179 G CA 0.346 45.475 45.100 0.049 0.000 0.809 179 G HN 0.522 nan 8.290 nan 0.000 0.535 180 S N -0.224 115.476 115.700 0.001 0.000 2.941 180 S HA 0.157 4.627 4.470 -0.000 0.000 0.251 180 S C 1.213 175.836 174.600 0.039 0.000 1.029 180 S CA -0.509 57.680 58.200 -0.017 0.000 1.062 180 S CB -0.754 62.508 63.200 0.104 0.000 0.977 180 S HN 0.451 nan 8.310 nan 0.000 0.552 181 Y N 0.716 120.998 120.300 -0.029 0.000 2.583 181 Y HA 0.407 4.956 4.550 -0.001 0.000 0.293 181 Y C 1.539 177.454 175.900 0.024 0.000 1.157 181 Y CA 0.090 58.097 58.100 -0.154 0.000 1.315 181 Y CB -0.546 37.410 38.460 -0.840 0.000 1.021 181 Y HN 0.306 nan 8.280 nan 0.000 0.536 182 E N 0.531 120.525 120.200 -0.344 0.000 2.170 182 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 182 E C 1.526 178.138 176.600 0.018 0.000 0.981 182 E CA 1.543 57.855 56.400 -0.147 0.000 0.830 182 E CB 0.098 29.635 29.700 -0.272 0.000 0.775 182 E HN 0.663 nan 8.360 nan 0.000 0.470 183 T N -2.731 111.846 114.554 0.039 0.000 3.003 183 T HA 0.487 4.837 4.350 -0.000 0.000 0.261 183 T C 0.256 175.047 174.700 0.152 0.000 1.003 183 T CA -0.218 61.930 62.100 0.081 0.000 0.917 183 T CB 0.863 69.756 68.868 0.042 0.000 1.084 183 T HN 0.062 nan 8.240 nan 0.000 0.522 184 A N 1.244 124.206 122.820 0.237 0.000 2.365 184 A HA 0.704 5.023 4.320 -0.000 0.000 0.318 184 A C -1.154 176.718 177.584 0.480 0.000 1.091 184 A CA -0.782 51.437 52.037 0.304 0.000 0.763 184 A CB 0.977 20.140 19.000 0.271 0.000 1.248 184 A HN 0.571 nan 8.150 nan 0.000 0.442 185 H N 0.888 120.114 119.070 0.260 0.000 2.467 185 H HA 0.498 5.053 4.556 -0.000 0.000 0.326 185 H C -1.498 173.832 175.328 0.004 0.000 1.094 185 H CA -0.481 55.701 56.048 0.223 0.000 1.253 185 H CB 0.772 30.626 29.762 0.153 0.000 1.439 185 H HN 0.564 nan 8.280 nan 0.000 0.479 186 Y N 5.980 125.564 120.300 -1.194 0.000 2.504 186 Y HA 0.193 4.743 4.550 -0.000 0.000 0.351 186 Y C -0.470 174.790 175.900 -1.067 0.000 0.988 186 Y CA -1.180 56.169 58.100 -1.253 0.000 1.239 186 Y CB 0.231 37.477 38.460 -2.023 0.000 1.128 186 Y HN 0.796 nan 8.280 nan 0.000 0.525 187 M N 8.670 127.846 119.600 -0.706 0.000 2.923 187 M HA 0.271 4.751 4.480 -0.000 0.000 0.311 187 M C -1.214 174.741 176.300 -0.574 0.000 1.376 187 M CA -0.205 54.840 55.300 -0.425 0.000 1.468 187 M CB -0.304 32.288 32.600 -0.013 0.000 1.151 187 M HN 0.738 nan 8.290 nan 0.000 0.517 188 L N 3.107 123.651 121.223 -1.131 0.000 2.490 188 L HA 0.194 4.533 4.340 -0.000 0.000 0.274 188 L C 1.186 177.655 176.870 -0.668 0.000 1.201 188 L CA 0.249 54.410 54.840 -1.131 0.000 0.869 188 L CB 0.906 42.088 42.059 -1.462 0.000 1.123 188 L HN 0.835 nan 8.230 nan 0.000 0.484 189 G N 1.995 110.280 108.800 -0.859 0.000 3.189 189 G HA2 0.102 4.062 3.960 -0.000 0.000 0.225 189 G HA3 0.102 4.062 3.960 -0.000 0.000 0.225 189 G C 0.254 174.809 174.900 -0.575 0.000 1.159 189 G CA 0.349 44.661 45.100 -1.313 0.000 0.763 189 G HN 0.571 nan 8.290 nan 0.000 0.549 190 T N -1.496 112.849 114.554 -0.348 0.000 2.787 190 T HA 0.533 4.883 4.350 -0.000 0.000 0.297 190 T C -0.397 174.256 174.700 -0.079 0.000 1.221 190 T CA 0.201 62.200 62.100 -0.170 0.000 1.006 190 T CB 1.401 70.154 68.868 -0.191 0.000 1.328 190 T HN 0.204 nan 8.240 nan 0.000 0.509 191 A N 1.402 124.218 122.820 -0.006 0.000 3.033 191 A HA 0.687 5.007 4.320 -0.000 0.000 0.250 191 A C 0.594 178.211 177.584 0.054 0.000 1.633 191 A CA 0.398 52.447 52.037 0.020 0.000 1.290 191 A CB -1.569 17.446 19.000 0.025 0.000 1.048 191 A HN 1.136 nan 8.150 nan 0.000 0.648 192 A N -0.823 122.035 122.820 0.063 0.000 2.525 192 A HA 0.968 5.288 4.320 -0.000 0.000 0.291 192 A C 0.525 178.141 177.584 0.055 0.000 1.268 192 A CA -0.077 52.043 52.037 0.139 0.000 0.712 192 A CB 0.168 19.334 19.000 0.278 0.000 1.320 192 A HN 2.295 nan 8.150 nan 0.000 0.456 193 G N -1.333 107.468 108.800 0.002 0.000 2.698 193 G HA2 0.052 4.012 3.960 -0.000 0.000 0.225 193 G HA3 0.052 4.012 3.960 -0.000 0.000 0.225 193 G C -2.983 171.819 174.900 -0.164 0.000 1.345 193 G CA -0.223 44.580 45.100 -0.495 0.000 0.871 193 G HN 1.008 nan 8.290 nan 0.000 0.540 194 P HA 0.254 nan 4.420 nan 0.000 0.274 194 P C -0.139 177.217 177.300 0.094 0.000 1.231 194 P CA 0.004 63.117 63.100 0.022 0.000 0.790 194 P CB 0.733 32.455 31.700 0.036 0.000 0.951 195 H N 4.571 123.610 119.070 -0.051 0.000 2.948 195 H HA 0.039 4.595 4.556 -0.001 0.000 0.351 195 H C -1.369 173.888 175.328 -0.119 0.000 1.079 195 H CA -0.654 55.335 56.048 -0.098 0.000 1.407 195 H CB 0.311 29.975 29.762 -0.163 0.000 1.373 195 H HN 0.270 nan 8.280 nan 0.000 0.605 196 P HA -0.054 nan 4.420 nan 0.000 0.257 196 P C 0.469 177.383 177.300 -0.643 0.000 1.281 196 P CA 0.413 62.828 63.100 -1.142 0.000 0.826 196 P CB 0.044 31.083 31.700 -1.102 0.000 1.237 197 Y N 1.745 121.847 120.300 -0.331 0.000 2.114 197 Y HA -0.146 4.403 4.550 -0.000 0.000 0.282 197 Y C -0.183 175.587 175.900 -0.216 0.000 1.165 197 Y CA 2.246 60.175 58.100 -0.285 0.000 1.148 197 Y CB -2.566 35.742 38.460 -0.252 0.000 0.972 197 Y HN 0.175 nan 8.280 nan 0.000 0.504 198 P HA -0.144 nan 4.420 nan 0.000 0.216 198 P C 1.546 178.869 177.300 0.038 0.000 1.150 198 P CA 2.438 65.582 63.100 0.073 0.000 0.837 198 P CB -0.071 31.752 31.700 0.205 0.000 0.786 199 T N -0.910 113.657 114.554 0.022 0.000 2.770 199 T HA -0.025 4.325 4.350 -0.000 0.000 0.263 199 T C 1.759 176.267 174.700 -0.320 0.000 1.039 199 T CA 0.912 63.002 62.100 -0.017 0.000 1.142 199 T CB -0.775 68.110 68.868 0.028 0.000 0.868 199 T HN 0.046 nan 8.240 nan 0.000 0.435 200 I N 0.958 121.108 120.570 -0.701 0.000 2.179 200 I HA -0.153 4.016 4.170 -0.000 0.000 0.242 200 I C 2.467 178.201 176.117 -0.637 0.000 1.088 200 I CA 0.970 61.565 61.300 -1.176 0.000 1.357 200 I CB -0.492 36.764 38.000 -1.241 0.000 1.051 200 I HN 0.080 nan 8.210 nan 0.000 0.409 201 V N 0.996 120.743 119.914 -0.278 0.000 2.332 201 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 201 V C 2.654 178.763 176.094 0.025 0.000 1.055 201 V CA 2.053 64.323 62.300 -0.050 0.000 1.038 201 V CB -0.855 30.962 31.823 -0.010 0.000 0.651 201 V HN 0.442 nan 8.190 nan 0.000 0.450 202 R N 0.035 120.529 120.500 -0.009 0.000 2.073 202 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 202 R C 2.309 178.680 176.300 0.119 0.000 1.134 202 R CA 1.751 57.882 56.100 0.052 0.000 0.952 202 R CB -0.223 30.099 30.300 0.038 0.000 0.850 202 R HN 0.460 nan 8.270 nan 0.000 0.433 203 E N 0.018 120.274 120.200 0.093 0.000 2.153 203 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 203 E C 1.609 178.479 176.600 0.450 0.000 0.988 203 E CA 0.918 57.453 56.400 0.227 0.000 0.811 203 E CB -0.126 29.743 29.700 0.282 0.000 0.746 203 E HN 0.349 nan 8.360 nan 0.000 0.466 204 F N 0.397 120.509 119.950 0.271 0.000 2.797 204 F HA 0.086 4.613 4.527 -0.000 0.000 0.302 204 F C 1.833 177.817 175.800 0.307 0.000 1.130 204 F CA 0.429 58.651 58.000 0.370 0.000 1.387 204 F CB 0.186 39.355 39.000 0.282 0.000 1.107 204 F HN -0.045 nan 8.300 nan 0.000 0.577 205 Q N -0.491 119.535 119.800 0.378 0.000 2.214 205 Q HA 0.091 4.431 4.340 -0.000 0.000 0.229 205 Q C 2.022 178.138 176.000 0.194 0.000 0.835 205 Q CA 0.004 55.965 55.803 0.264 0.000 0.953 205 Q CB 0.323 29.194 28.738 0.220 0.000 1.131 205 Q HN 0.488 nan 8.270 nan 0.000 0.501 206 R N 0.949 121.569 120.500 0.199 0.000 2.328 206 R HA -0.036 4.303 4.340 -0.000 0.000 0.207 206 R C 1.911 178.270 176.300 0.099 0.000 1.056 206 R CA 0.988 57.172 56.100 0.141 0.000 1.016 206 R CB -0.331 30.053 30.300 0.140 0.000 0.872 206 R HN 0.070 nan 8.270 nan 0.000 0.471 207 M N 0.023 119.682 119.600 0.098 0.000 2.374 207 M HA -0.029 4.451 4.480 -0.000 0.000 0.264 207 M C 1.637 177.964 176.300 0.045 0.000 1.067 207 M CA 1.433 56.759 55.300 0.044 0.000 1.103 207 M CB -0.697 31.903 32.600 0.001 0.000 1.402 207 M HN 0.223 nan 8.290 nan 0.000 0.444 208 I N 1.599 122.215 120.570 0.077 0.000 2.127 208 I HA -0.186 3.983 4.170 -0.000 0.000 0.241 208 I C 2.830 179.007 176.117 0.099 0.000 1.075 208 I CA 1.661 63.013 61.300 0.086 0.000 1.334 208 I CB -1.198 36.860 38.000 0.097 0.000 1.040 208 I HN 0.427 nan 8.210 nan 0.000 0.405 209 G N 0.105 108.969 108.800 0.106 0.000 2.408 209 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 209 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 209 G C 1.504 176.344 174.900 -0.101 0.000 1.150 209 G CA 0.440 45.601 45.100 0.102 0.000 0.776 209 G HN 0.414 nan 8.290 nan 0.000 0.542 210 E N 0.458 120.608 120.200 -0.083 0.000 2.051 210 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 210 E C 2.415 178.977 176.600 -0.063 0.000 0.991 210 E CA 1.184 57.519 56.400 -0.108 0.000 0.799 210 E CB -0.109 29.560 29.700 -0.052 0.000 0.748 210 E HN 0.553 nan 8.360 nan 0.000 0.449 211 E N 0.098 120.290 120.200 -0.014 0.000 2.072 211 E HA -0.125 4.224 4.350 -0.000 0.000 0.191 211 E C 2.176 178.791 176.600 0.025 0.000 0.985 211 E CA 1.357 57.759 56.400 0.002 0.000 0.801 211 E CB -0.038 29.670 29.700 0.013 0.000 0.750 211 E HN 0.154 nan 8.360 nan 0.000 0.452 212 T N 1.335 115.931 114.554 0.071 0.000 2.720 212 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 212 T C 1.810 176.609 174.700 0.164 0.000 1.037 212 T CA 1.532 63.712 62.100 0.134 0.000 1.144 212 T CB -0.134 68.888 68.868 0.256 0.000 0.864 212 T HN 0.131 nan 8.240 nan 0.000 0.444 213 K N 1.024 121.510 120.400 0.143 0.000 2.026 213 K HA -0.047 4.273 4.320 -0.000 0.000 0.208 213 K C 2.522 179.146 176.600 0.039 0.000 1.048 213 K CA 1.303 57.659 56.287 0.114 0.000 0.929 213 K CB -0.340 32.036 32.500 -0.206 0.000 0.713 213 K HN 0.276 nan 8.250 nan 0.000 0.439 214 A N 1.068 123.885 122.820 -0.005 0.000 1.902 214 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 214 A C 2.025 179.602 177.584 -0.012 0.000 1.181 214 A CA 1.578 53.609 52.037 -0.010 0.000 0.623 214 A CB -0.504 18.485 19.000 -0.017 0.000 0.818 214 A HN 0.512 nan 8.150 nan 0.000 0.443 215 Q N -1.275 118.517 119.800 -0.015 0.000 2.083 215 Q HA -0.072 4.267 4.340 -0.000 0.000 0.198 215 Q C 2.010 177.951 176.000 -0.098 0.000 0.969 215 Q CA 1.331 57.110 55.803 -0.041 0.000 0.838 215 Q CB -0.272 28.446 28.738 -0.033 0.000 0.900 215 Q HN 0.636 nan 8.270 nan 0.000 0.436 216 I N 0.561 121.064 120.570 -0.112 0.000 2.315 216 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 216 I C 1.771 177.828 176.117 -0.101 0.000 1.117 216 I CA 1.121 62.302 61.300 -0.198 0.000 1.404 216 I CB 0.016 37.923 38.000 -0.155 0.000 1.071 216 I HN 0.152 nan 8.210 nan 0.000 0.419 217 L N -0.092 121.112 121.223 -0.033 0.000 2.056 217 L HA -0.212 4.127 4.340 -0.000 0.000 0.207 217 L C 2.184 179.044 176.870 -0.017 0.000 1.078 217 L CA 1.883 56.716 54.840 -0.011 0.000 0.749 217 L CB -0.742 41.321 42.059 0.007 0.000 0.901 217 L HN 0.296 nan 8.230 nan 0.000 0.433 218 D N 0.047 120.434 120.400 -0.022 0.000 2.144 218 D HA -0.188 4.452 4.640 -0.000 0.000 0.200 218 D C 2.106 178.400 176.300 -0.010 0.000 0.978 218 D CA 1.420 55.413 54.000 -0.013 0.000 0.833 218 D CB 0.223 41.017 40.800 -0.011 0.000 0.961 218 D HN 0.110 nan 8.370 nan 0.000 0.470 219 K N -0.733 119.648 120.400 -0.032 0.000 2.211 219 K HA 0.084 4.403 4.320 -0.000 0.000 0.201 219 K C 1.464 178.076 176.600 0.021 0.000 1.052 219 K CA 0.709 56.995 56.287 -0.003 0.000 0.973 219 K CB 0.394 32.879 32.500 -0.026 0.000 0.766 219 K HN 0.046 nan 8.250 nan 0.000 0.466 220 E N -1.061 119.129 120.200 -0.016 0.000 2.514 220 E HA 0.101 4.451 4.350 -0.000 0.000 0.215 220 E C 0.770 177.377 176.600 0.011 0.000 0.946 220 E CA 0.509 56.919 56.400 0.016 0.000 1.038 220 E CB 1.441 31.147 29.700 0.009 0.000 1.069 220 E HN 0.349 nan 8.360 nan 0.000 0.503 221 G N 2.986 111.787 108.800 0.001 0.000 2.155 221 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.257 221 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.257 221 G C 0.317 175.222 174.900 0.009 0.000 0.983 221 G CA 1.034 46.138 45.100 0.007 0.000 0.676 221 G HN 0.353 nan 8.290 nan 0.000 0.528 222 R N -1.611 118.893 120.500 0.006 0.000 2.712 222 R HA 0.699 5.039 4.340 -0.000 0.000 0.272 222 R C -0.467 175.841 176.300 0.013 0.000 1.032 222 R CA -1.288 54.819 56.100 0.013 0.000 0.874 222 R CB 0.685 30.992 30.300 0.011 0.000 1.256 222 R HN 0.154 nan 8.270 nan 0.000 0.468 223 L N 0.990 122.231 121.223 0.029 0.000 2.472 223 L HA 0.413 4.753 4.340 -0.000 0.000 0.260 223 L C -1.904 174.950 176.870 -0.028 0.000 1.209 223 L CA -2.093 52.771 54.840 0.040 0.000 0.817 223 L CB 0.430 42.540 42.059 0.084 0.000 1.106 223 L HN 0.467 nan 8.230 nan 0.000 0.479 224 P HA 0.065 nan 4.420 nan 0.000 0.274 224 P C -0.341 176.886 177.300 -0.122 0.000 1.237 224 P CA -0.323 62.702 63.100 -0.126 0.000 0.793 224 P CB 0.619 32.184 31.700 -0.224 0.000 0.977 225 D N -0.070 120.280 120.400 -0.084 0.000 2.234 225 D HA 0.113 4.753 4.640 -0.000 0.000 0.205 225 D C 0.435 176.669 176.300 -0.110 0.000 0.962 225 D CA 1.161 55.116 54.000 -0.076 0.000 0.855 225 D CB 0.290 41.062 40.800 -0.046 0.000 0.951 225 D HN 0.412 nan 8.370 nan 0.000 0.500 226 A N 0.046 122.787 122.820 -0.131 0.000 2.582 226 A HA 0.473 4.793 4.320 -0.000 0.000 0.297 226 A C -1.017 176.470 177.584 -0.162 0.000 1.059 226 A CA -0.771 51.172 52.037 -0.156 0.000 0.705 226 A CB 1.322 20.265 19.000 -0.096 0.000 1.279 226 A HN -0.058 nan 8.150 nan 0.000 0.404 227 V N -0.366 119.430 119.914 -0.197 0.000 2.513 227 V HA 0.922 5.042 4.120 -0.000 0.000 0.299 227 V C -0.602 175.519 176.094 0.044 0.000 1.035 227 V CA -0.705 61.535 62.300 -0.100 0.000 0.889 227 V CB 1.093 32.818 31.823 -0.163 0.000 0.988 227 V HN 0.684 nan 8.190 nan 0.000 0.440 228 I N 3.734 124.366 120.570 0.103 0.000 2.498 228 I HA 0.907 5.077 4.170 -0.000 0.000 0.290 228 I C 0.156 176.352 176.117 0.131 0.000 1.032 228 I CA -0.514 60.869 61.300 0.139 0.000 1.073 228 I CB 1.974 40.045 38.000 0.118 0.000 1.251 228 I HN 1.055 nan 8.210 nan 0.000 0.426 229 A N 3.965 126.855 122.820 0.117 0.000 2.549 229 A HA 0.735 5.055 4.320 -0.000 0.000 0.297 229 A C -0.446 177.120 177.584 -0.031 0.000 1.061 229 A CA -0.738 51.298 52.037 -0.000 0.000 0.690 229 A CB 1.089 20.010 19.000 -0.131 0.000 1.287 229 A HN 0.945 nan 8.150 nan 0.000 0.402 230 C N 0.429 119.702 119.300 -0.045 0.000 2.595 230 C HA 0.767 5.227 4.460 -0.000 0.000 0.384 230 C C 0.111 175.029 174.990 -0.120 0.000 1.289 230 C CA -0.551 58.439 59.018 -0.048 0.000 2.372 230 C CB -0.203 27.519 27.740 -0.030 0.000 2.593 230 C HN 0.693 nan 8.230 nan 0.000 0.639 231 V N 3.587 123.431 119.914 -0.116 0.000 2.419 231 V HA 0.591 4.710 4.120 -0.000 0.000 0.287 231 V C 0.780 176.808 176.094 -0.109 0.000 1.017 231 V CA 0.662 62.864 62.300 -0.163 0.000 0.844 231 V CB 0.767 32.474 31.823 -0.195 0.000 1.011 231 V HN 1.283 nan 8.190 nan 0.000 0.429 232 G N 3.278 112.027 108.800 -0.085 0.000 2.728 232 G HA2 0.271 4.231 3.960 -0.000 0.000 0.223 232 G HA3 0.271 4.231 3.960 -0.000 0.000 0.223 232 G C 1.236 176.173 174.900 0.061 0.000 1.379 232 G CA 0.878 45.965 45.100 -0.021 0.000 0.870 232 G HN 0.812 nan 8.290 nan 0.000 0.591 233 G N -1.042 107.749 108.800 -0.014 0.000 2.656 233 G HA2 0.391 4.351 3.960 -0.000 0.000 0.211 233 G HA3 0.391 4.351 3.960 -0.000 0.000 0.211 233 G C 1.099 176.031 174.900 0.053 0.000 1.137 233 G CA 0.907 46.021 45.100 0.024 0.000 0.802 233 G HN 1.714 nan 8.290 nan 0.000 0.527 234 G N -0.050 108.743 108.800 -0.012 0.000 2.192 234 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.193 234 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.193 234 G C 1.486 176.463 174.900 0.128 0.000 0.999 234 G CA 1.031 46.146 45.100 0.025 0.000 0.659 234 G HN 1.157 nan 8.290 nan 0.000 0.503 235 S N 1.324 117.058 115.700 0.056 0.000 2.355 235 S HA -0.145 4.325 4.470 -0.000 0.000 0.222 235 S C 2.073 176.683 174.600 0.017 0.000 1.031 235 S CA 1.977 60.226 58.200 0.080 0.000 0.993 235 S CB -0.637 62.646 63.200 0.140 0.000 0.859 235 S HN 1.161 nan 8.310 nan 0.000 0.453 236 N N 2.778 121.375 118.700 -0.172 0.000 2.188 236 N HA 0.046 4.786 4.740 -0.000 0.000 0.184 236 N C 1.785 177.126 175.510 -0.281 0.000 1.018 236 N CA 1.216 54.009 53.050 -0.428 0.000 0.858 236 N CB -0.631 37.234 38.487 -1.037 0.000 0.989 236 N HN 0.507 nan 8.380 nan 0.000 0.426 237 A N 0.581 123.212 122.820 -0.314 0.000 1.873 237 A HA -0.009 4.311 4.320 -0.000 0.000 0.215 237 A C 2.235 179.409 177.584 -0.683 0.000 1.186 237 A CA 1.154 52.836 52.037 -0.592 0.000 0.616 237 A CB -0.818 17.795 19.000 -0.645 0.000 0.823 237 A HN 0.357 nan 8.150 nan 0.000 0.442 238 I N 0.223 120.669 120.570 -0.208 0.000 2.394 238 I HA -0.075 4.094 4.170 -0.000 0.000 0.251 238 I C 2.285 178.398 176.117 -0.007 0.000 1.136 238 I CA 1.223 62.454 61.300 -0.116 0.000 1.425 238 I CB -0.516 37.414 38.000 -0.118 0.000 1.079 238 I HN 0.242 nan 8.210 nan 0.000 0.425 239 G N 0.024 108.821 108.800 -0.005 0.000 2.422 239 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 239 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 239 G C 1.603 176.564 174.900 0.101 0.000 1.146 239 G CA 1.083 46.224 45.100 0.069 0.000 0.769 239 G HN 0.385 nan 8.290 nan 0.000 0.547 240 M N -0.134 119.509 119.600 0.071 0.000 2.156 240 M HA 0.249 4.729 4.480 -0.000 0.000 0.264 240 M C 1.987 178.582 176.300 0.491 0.000 1.067 240 M CA 0.914 56.349 55.300 0.225 0.000 1.131 240 M CB -0.460 32.237 32.600 0.161 0.000 1.368 240 M HN 0.092 nan 8.290 nan 0.000 0.416 241 F N 0.727 120.803 119.950 0.211 0.000 2.113 241 F HA 0.067 4.594 4.527 -0.000 0.000 0.297 241 F C 2.589 178.515 175.800 0.211 0.000 1.103 241 F CA 0.780 58.918 58.000 0.231 0.000 1.248 241 F CB -2.022 37.069 39.000 0.152 0.000 0.999 241 F HN 0.285 nan 8.300 nan 0.000 0.475 242 A N 0.363 123.384 122.820 0.335 0.000 1.906 242 A HA -0.366 3.953 4.320 -0.000 0.000 0.222 242 A C 1.970 179.622 177.584 0.113 0.000 1.282 242 A CA 2.660 54.812 52.037 0.193 0.000 0.675 242 A CB -1.447 17.636 19.000 0.138 0.000 0.838 242 A HN 0.358 nan 8.150 nan 0.000 0.469 243 D N -2.451 117.950 120.400 0.002 0.000 2.371 243 D HA 0.004 4.644 4.640 -0.000 0.000 0.221 243 D C 0.954 177.089 176.300 -0.276 0.000 0.986 243 D CA 0.669 54.559 54.000 -0.183 0.000 0.899 243 D CB -0.148 40.446 40.800 -0.342 0.000 0.902 243 D HN 0.460 nan 8.370 nan 0.000 0.530 244 F N -0.691 119.304 119.950 0.075 0.000 2.704 244 F HA 0.322 4.849 4.527 -0.000 0.000 0.304 244 F C 1.757 177.567 175.800 0.017 0.000 1.094 244 F CA -0.274 57.748 58.000 0.037 0.000 1.275 244 F CB -0.030 38.983 39.000 0.021 0.000 1.073 244 F HN -0.047 nan 8.300 nan 0.000 0.586 245 I N 0.452 121.136 120.570 0.189 0.000 2.194 245 I HA -0.368 3.801 4.170 -0.000 0.000 0.246 245 I C 1.487 177.661 176.117 0.095 0.000 1.093 245 I CA 1.793 63.168 61.300 0.124 0.000 1.355 245 I CB -0.447 37.633 38.000 0.134 0.000 1.046 245 I HN 0.215 nan 8.210 nan 0.000 0.413 246 N N 0.059 118.813 118.700 0.090 0.000 2.461 246 N HA -0.056 4.683 4.740 -0.000 0.000 0.188 246 N C -0.265 175.286 175.510 0.069 0.000 1.134 246 N CA 0.098 53.191 53.050 0.071 0.000 0.878 246 N CB 0.189 38.711 38.487 0.058 0.000 0.972 246 N HN 0.250 nan 8.380 nan 0.000 0.456 247 D N 0.763 121.221 120.400 0.097 0.000 2.564 247 D HA 0.008 4.648 4.640 -0.000 0.000 0.226 247 D C 1.258 177.597 176.300 0.065 0.000 1.149 247 D CA 0.133 54.193 54.000 0.100 0.000 0.994 247 D CB 0.821 41.733 40.800 0.187 0.000 1.029 247 D HN 0.278 nan 8.370 nan 0.000 0.517 248 T N -1.905 112.672 114.554 0.038 0.000 2.802 248 T HA -0.256 4.094 4.350 -0.000 0.000 0.269 248 T C 1.921 176.617 174.700 -0.006 0.000 1.062 248 T CA 1.585 63.692 62.100 0.013 0.000 1.133 248 T CB -0.109 68.766 68.868 0.012 0.000 0.852 248 T HN 0.242 nan 8.240 nan 0.000 0.485 249 S N 0.352 116.052 115.700 0.001 0.000 2.481 249 S HA 0.135 4.605 4.470 -0.000 0.000 0.231 249 S C 0.717 175.292 174.600 -0.041 0.000 0.996 249 S CA -0.249 57.942 58.200 -0.015 0.000 0.942 249 S CB -0.547 62.651 63.200 -0.003 0.000 0.768 249 S HN 0.400 nan 8.310 nan 0.000 0.520 250 V N 2.610 122.495 119.914 -0.048 0.000 2.408 250 V HA 0.586 4.706 4.120 -0.000 0.000 0.267 250 V C 1.078 177.076 176.094 -0.160 0.000 1.047 250 V CA -0.412 61.814 62.300 -0.122 0.000 0.937 250 V CB 0.425 32.149 31.823 -0.164 0.000 0.999 250 V HN 0.454 nan 8.190 nan 0.000 0.472 251 G N 5.287 113.983 108.800 -0.173 0.000 2.442 251 G HA2 0.504 4.464 3.960 -0.000 0.000 0.249 251 G HA3 0.504 4.464 3.960 -0.000 0.000 0.249 251 G C -0.591 174.124 174.900 -0.309 0.000 1.263 251 G CA -0.490 44.491 45.100 -0.198 0.000 0.846 251 G HN 0.642 nan 8.290 nan 0.000 0.555 252 L N 2.669 123.635 121.223 -0.428 0.000 2.316 252 L HA 0.455 4.795 4.340 -0.000 0.000 0.280 252 L C -0.347 176.132 176.870 -0.651 0.000 1.006 252 L CA -0.458 53.894 54.840 -0.814 0.000 0.836 252 L CB 1.467 42.791 42.059 -1.226 0.000 1.221 252 L HN 0.318 nan 8.230 nan 0.000 0.418 253 I N 2.644 122.995 120.570 -0.366 0.000 2.382 253 I HA 0.453 4.623 4.170 -0.000 0.000 0.286 253 I C 0.543 176.653 176.117 -0.012 0.000 1.002 253 I CA -0.384 60.782 61.300 -0.223 0.000 1.135 253 I CB 1.926 39.862 38.000 -0.107 0.000 1.288 253 I HN 0.598 nan 8.210 nan 0.000 0.448 254 G N 5.462 114.111 108.800 -0.253 0.000 2.356 254 G HA2 0.593 4.553 3.960 -0.000 0.000 0.322 254 G HA3 0.593 4.553 3.960 -0.000 0.000 0.322 254 G C -0.795 174.094 174.900 -0.019 0.000 1.125 254 G CA -0.355 44.719 45.100 -0.043 0.000 0.885 254 G HN 0.335 nan 8.290 nan 0.000 0.467 255 V N 2.631 122.551 119.914 0.010 0.000 2.350 255 V HA 0.306 4.425 4.120 -0.000 0.000 0.285 255 V C 0.026 176.134 176.094 0.023 0.000 1.014 255 V CA -0.770 61.535 62.300 0.008 0.000 0.831 255 V CB 1.042 32.890 31.823 0.042 0.000 1.000 255 V HN 0.785 nan 8.190 nan 0.000 0.433 256 E N 6.369 126.593 120.200 0.040 0.000 2.283 256 E HA 0.355 4.705 4.350 -0.000 0.000 0.271 256 E C -2.465 174.147 176.600 0.020 0.000 1.031 256 E CA -1.939 54.468 56.400 0.013 0.000 0.868 256 E CB 1.525 31.249 29.700 0.041 0.000 1.094 256 E HN 0.432 nan 8.360 nan 0.000 0.401 257 P HA 0.032 nan 4.420 nan 0.000 0.281 257 P C 0.036 177.393 177.300 0.095 0.000 1.252 257 P CA -0.039 63.045 63.100 -0.027 0.000 0.778 257 P CB 1.128 32.694 31.700 -0.224 0.000 0.895 258 G N 2.353 111.242 108.800 0.149 0.000 3.042 258 G HA2 0.260 4.220 3.960 -0.000 0.000 0.212 258 G HA3 0.260 4.220 3.960 -0.000 0.000 0.212 258 G C 0.976 175.979 174.900 0.172 0.000 1.166 258 G CA 0.506 45.676 45.100 0.117 0.000 0.767 258 G HN 0.803 nan 8.290 nan 0.000 0.546 259 G N 0.791 109.685 108.800 0.157 0.000 2.651 259 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.315 259 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.315 259 G C 0.753 175.790 174.900 0.228 0.000 1.258 259 G CA 0.805 46.005 45.100 0.167 0.000 1.002 259 G HN 0.574 nan 8.290 nan 0.000 0.551 260 H N 1.890 121.154 119.070 0.324 0.000 2.547 260 H HA 0.433 4.988 4.556 -0.000 0.000 0.266 260 H C 1.250 176.638 175.328 0.100 0.000 0.988 260 H CA 0.499 56.640 56.048 0.156 0.000 1.147 260 H CB 0.119 29.906 29.762 0.042 0.000 1.365 260 H HN 1.412 nan 8.280 nan 0.000 0.589 261 G N 0.124 109.048 108.800 0.207 0.000 2.653 261 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.656 261 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.656 261 G C 0.164 175.106 174.900 0.070 0.000 1.419 261 G CA -0.742 44.422 45.100 0.106 0.000 0.862 261 G HN 0.000 nan 8.290 nan 0.000 0.639 262 I N 1.520 122.044 120.570 -0.076 0.000 2.194 262 I HA -0.154 4.015 4.170 -0.000 0.000 0.246 262 I C 2.850 178.914 176.117 -0.089 0.000 1.093 262 I CA 2.346 63.482 61.300 -0.272 0.000 1.355 262 I CB -0.766 36.859 38.000 -0.625 0.000 1.046 262 I HN 0.866 nan 8.210 nan 0.000 0.413 263 E N 1.161 121.328 120.200 -0.055 0.000 2.338 263 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 263 E C 1.708 178.331 176.600 0.038 0.000 1.007 263 E CA 1.691 58.086 56.400 -0.010 0.000 0.849 263 E CB -0.939 28.754 29.700 -0.011 0.000 0.774 263 E HN 0.601 nan 8.360 nan 0.000 0.506 264 T N -3.350 111.248 114.554 0.074 0.000 3.067 264 T HA 0.278 4.628 4.350 -0.000 0.000 0.261 264 T C 1.651 176.406 174.700 0.092 0.000 1.110 264 T CA 0.948 63.096 62.100 0.080 0.000 1.113 264 T CB -0.192 68.741 68.868 0.108 0.000 0.917 264 T HN 0.378 nan 8.240 nan 0.000 0.499 265 G N 1.405 110.300 108.800 0.157 0.000 2.179 265 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 265 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 265 G C -0.088 174.807 174.900 -0.009 0.000 0.977 265 G CA 0.195 45.362 45.100 0.112 0.000 0.641 265 G HN 0.652 nan 8.290 nan 0.000 0.533 266 E N 0.910 121.167 120.200 0.095 0.000 2.079 266 E HA 0.524 4.874 4.350 -0.000 0.000 0.252 266 E C 0.290 177.021 176.600 0.219 0.000 0.992 266 E CA -0.148 56.301 56.400 0.082 0.000 0.829 266 E CB 0.197 29.940 29.700 0.072 0.000 1.158 266 E HN 0.886 nan 8.360 nan 0.000 0.435 267 H N -1.450 117.698 119.070 0.130 0.000 2.950 267 H HA 0.653 5.208 4.556 -0.000 0.000 0.272 267 H C -0.075 175.264 175.328 0.019 0.000 1.495 267 H CA -1.269 54.824 56.048 0.073 0.000 1.183 267 H CB 1.014 30.801 29.762 0.043 0.000 1.867 267 H HN 0.177 nan 8.280 nan 0.000 0.597 268 G N -1.030 107.894 108.800 0.207 0.000 4.849 268 G HA2 0.538 4.498 3.960 -0.000 0.000 0.247 268 G HA3 0.538 4.498 3.960 -0.000 0.000 0.247 268 G C -0.589 174.416 174.900 0.174 0.000 1.128 268 G CA -0.006 45.152 45.100 0.097 0.000 0.864 268 G HN 0.856 nan 8.290 nan 0.000 0.567 269 A N 1.765 124.829 122.820 0.407 0.000 3.215 269 A HA 0.658 4.978 4.320 -0.000 0.000 0.320 269 A C -0.931 176.760 177.584 0.179 0.000 1.084 269 A CA -1.197 50.965 52.037 0.209 0.000 0.969 269 A CB 0.882 19.976 19.000 0.157 0.000 1.064 269 A HN 0.195 nan 8.150 nan 0.000 0.513 270 P HA -0.174 nan 4.420 nan 0.000 0.219 270 P C 1.637 178.911 177.300 -0.043 0.000 1.150 270 P CA 0.538 63.658 63.100 0.035 0.000 0.814 270 P CB 0.268 31.947 31.700 -0.035 0.000 0.787 271 L N -0.591 120.567 121.223 -0.108 0.000 2.012 271 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 271 L C 2.251 178.999 176.870 -0.204 0.000 1.073 271 L CA 1.874 56.588 54.840 -0.211 0.000 0.748 271 L CB -0.246 41.602 42.059 -0.351 0.000 0.891 271 L HN -0.127 nan 8.230 nan 0.000 0.431 272 K N -1.677 118.589 120.400 -0.224 0.000 2.334 272 K HA 0.108 4.428 4.320 -0.000 0.000 0.195 272 K C 0.954 177.188 176.600 -0.610 0.000 1.045 272 K CA 0.664 56.708 56.287 -0.404 0.000 1.004 272 K CB 0.184 32.387 32.500 -0.495 0.000 0.837 272 K HN 0.467 nan 8.250 nan 0.000 0.510 273 H N -0.737 118.317 119.070 -0.026 0.000 2.662 273 H HA 0.321 4.877 4.556 -0.000 0.000 0.268 273 H C 0.706 176.066 175.328 0.054 0.000 1.152 273 H CA -0.030 56.014 56.048 -0.006 0.000 1.072 273 H CB 0.923 30.629 29.762 -0.093 0.000 1.660 273 H HN 0.074 nan 8.280 nan 0.000 0.584 274 G N 0.339 109.187 108.800 0.080 0.000 2.971 274 G HA2 0.559 4.519 3.960 -0.000 0.000 0.235 274 G HA3 0.559 4.519 3.960 -0.000 0.000 0.235 274 G C -0.709 174.214 174.900 0.039 0.000 1.351 274 G CA -0.750 44.390 45.100 0.066 0.000 1.039 274 G HN 0.164 nan 8.290 nan 0.000 0.563 275 R N -1.215 119.305 120.500 0.034 0.000 2.651 275 R HA 0.480 4.820 4.340 -0.000 0.000 0.278 275 R C -0.964 175.373 176.300 0.061 0.000 1.010 275 R CA -0.649 55.478 56.100 0.046 0.000 0.896 275 R CB 2.281 32.603 30.300 0.038 0.000 1.211 275 R HN 0.522 nan 8.270 nan 0.000 0.456 276 V N 3.683 123.660 119.914 0.105 0.000 2.694 276 V HA 0.510 4.630 4.120 -0.000 0.000 0.306 276 V C 0.106 176.256 176.094 0.094 0.000 1.054 276 V CA 1.664 64.057 62.300 0.155 0.000 1.161 276 V CB 0.649 32.621 31.823 0.248 0.000 0.916 276 V HN 0.937 nan 8.190 nan 0.000 0.490 277 G N 5.546 114.400 108.800 0.090 0.000 2.749 277 G HA2 0.617 4.576 3.960 -0.000 0.000 0.300 277 G HA3 0.617 4.576 3.960 -0.000 0.000 0.300 277 G C -1.517 173.397 174.900 0.024 0.000 1.352 277 G CA -0.855 44.270 45.100 0.042 0.000 0.789 277 G HN 0.752 nan 8.290 nan 0.000 0.509 278 I N 0.786 121.349 120.570 -0.013 0.000 2.439 278 I HA 0.536 4.706 4.170 -0.000 0.000 0.285 278 I C -1.327 174.860 176.117 0.116 0.000 1.021 278 I CA -0.655 60.596 61.300 -0.082 0.000 1.091 278 I CB 1.846 39.655 38.000 -0.319 0.000 1.242 278 I HN 0.577 nan 8.210 nan 0.000 0.439 279 Y N 6.995 127.310 120.300 0.024 0.000 2.620 279 Y HA 0.301 4.851 4.550 -0.000 0.000 0.331 279 Y C -0.321 175.732 175.900 0.256 0.000 1.173 279 Y CA -1.598 56.566 58.100 0.108 0.000 1.076 279 Y CB 0.963 39.461 38.460 0.064 0.000 1.336 279 Y HN 0.473 nan 8.280 nan 0.000 0.459 280 F N 4.051 123.551 119.950 -0.751 0.000 3.090 280 F HA -0.111 4.416 4.527 -0.000 0.000 0.282 280 F C 1.081 176.802 175.800 -0.133 0.000 0.923 280 F CA 2.240 59.891 58.000 -0.581 0.000 0.977 280 F CB -0.956 37.611 39.000 -0.722 0.000 0.954 280 F HN 1.613 nan 8.300 nan 0.000 0.695 281 G N 0.781 109.552 108.800 -0.047 0.000 2.168 281 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.263 281 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.263 281 G C 0.290 175.282 174.900 0.153 0.000 0.977 281 G CA 0.765 45.879 45.100 0.024 0.000 0.659 281 G HN 1.443 nan 8.290 nan 0.000 0.533 282 M N -2.281 117.422 119.600 0.171 0.000 2.618 282 M HA 0.768 5.248 4.480 -0.000 0.000 0.281 282 M C -0.727 175.676 176.300 0.172 0.000 1.267 282 M CA -1.227 54.218 55.300 0.242 0.000 0.845 282 M CB 1.873 34.574 32.600 0.169 0.000 1.732 282 M HN -0.021 nan 8.290 nan 0.000 0.461 283 K N 1.564 122.098 120.400 0.223 0.000 2.281 283 K HA 0.812 5.131 4.320 -0.000 0.000 0.272 283 K C -1.580 175.225 176.600 0.341 0.000 1.048 283 K CA -0.130 56.254 56.287 0.162 0.000 0.898 283 K CB 1.087 33.718 32.500 0.218 0.000 1.128 283 K HN 0.867 nan 8.250 nan 0.000 0.460 284 A N 4.871 127.861 122.820 0.283 0.000 2.586 284 A HA 0.536 4.856 4.320 -0.000 0.000 0.290 284 A C -2.966 174.706 177.584 0.146 0.000 1.086 284 A CA -1.452 50.744 52.037 0.264 0.000 0.665 284 A CB 1.251 20.349 19.000 0.163 0.000 1.279 284 A HN 0.528 nan 8.150 nan 0.000 0.423 285 P HA 0.340 nan 4.420 nan 0.000 0.264 285 P C -0.736 176.559 177.300 -0.008 0.000 1.193 285 P CA 0.596 63.691 63.100 -0.008 0.000 0.763 285 P CB 0.264 31.895 31.700 -0.115 0.000 0.810 286 M N 2.668 122.268 119.600 0.001 0.000 2.572 286 M HA 0.421 4.901 4.480 -0.000 0.000 0.299 286 M C -0.275 176.003 176.300 -0.037 0.000 1.205 286 M CA -0.695 54.586 55.300 -0.032 0.000 0.876 286 M CB 2.065 34.658 32.600 -0.011 0.000 1.728 286 M HN 0.245 nan 8.290 nan 0.000 0.458 287 M N 2.952 122.506 119.600 -0.077 0.000 2.084 287 M HA 0.311 4.791 4.480 -0.000 0.000 0.351 287 M C -0.368 175.881 176.300 -0.085 0.000 1.240 287 M CA -0.012 55.252 55.300 -0.060 0.000 1.083 287 M CB 0.642 33.181 32.600 -0.101 0.000 1.593 287 M HN 0.531 nan 8.290 nan 0.000 0.463 288 Q N 1.535 121.304 119.800 -0.052 0.000 2.511 288 Q HA 0.636 4.976 4.340 -0.000 0.000 0.289 288 Q C -0.709 175.268 176.000 -0.038 0.000 1.021 288 Q CA -1.186 54.580 55.803 -0.062 0.000 0.785 288 Q CB 1.318 30.020 28.738 -0.059 0.000 1.472 288 Q HN 0.609 nan 8.270 nan 0.000 0.411 289 T N -2.066 112.462 114.554 -0.043 0.000 2.754 289 T HA 0.460 4.809 4.350 -0.000 0.000 0.286 289 T C 1.218 175.909 174.700 -0.016 0.000 0.997 289 T CA -0.022 62.062 62.100 -0.027 0.000 0.982 289 T CB 0.846 69.695 68.868 -0.031 0.000 1.027 289 T HN 0.775 nan 8.240 nan 0.000 0.529 290 A N 0.379 123.194 122.820 -0.009 0.000 1.972 290 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 290 A C 1.896 179.477 177.584 -0.006 0.000 1.169 290 A CA 1.555 53.590 52.037 -0.003 0.000 0.635 290 A CB -1.001 18.000 19.000 0.000 0.000 0.810 290 A HN 0.861 nan 8.150 nan 0.000 0.446 291 D N -1.329 119.064 120.400 -0.011 0.000 2.312 291 D HA 0.202 4.842 4.640 -0.000 0.000 0.211 291 D C 1.431 177.721 176.300 -0.016 0.000 0.964 291 D CA 1.348 55.340 54.000 -0.013 0.000 0.877 291 D CB -0.084 40.706 40.800 -0.015 0.000 0.924 291 D HN 0.637 nan 8.370 nan 0.000 0.515 292 G N -0.075 108.712 108.800 -0.022 0.000 2.144 292 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 292 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 292 G C 0.137 175.008 174.900 -0.048 0.000 0.988 292 G CA -0.362 44.721 45.100 -0.028 0.000 0.659 292 G HN 0.147 nan 8.290 nan 0.000 0.522 293 Q N 0.150 119.917 119.800 -0.056 0.000 2.299 293 Q HA 0.470 4.810 4.340 -0.000 0.000 0.246 293 Q C 0.889 176.817 176.000 -0.119 0.000 0.935 293 Q CA -0.466 55.289 55.803 -0.081 0.000 0.887 293 Q CB 1.122 29.820 28.738 -0.066 0.000 1.223 293 Q HN 0.329 nan 8.270 nan 0.000 0.439 294 I N 2.256 122.714 120.570 -0.186 0.000 2.496 294 I HA 0.051 4.220 4.170 -0.000 0.000 0.285 294 I C 0.941 176.942 176.117 -0.192 0.000 1.080 294 I CA 0.036 61.182 61.300 -0.256 0.000 1.404 294 I CB 0.203 37.907 38.000 -0.492 0.000 1.403 294 I HN 0.354 nan 8.210 nan 0.000 0.539 295 E N 5.569 125.671 120.200 -0.164 0.000 2.349 295 E HA 0.222 4.572 4.350 -0.000 0.000 0.265 295 E C -0.196 176.320 176.600 -0.140 0.000 1.064 295 E CA -0.430 55.892 56.400 -0.130 0.000 0.886 295 E CB 1.062 30.694 29.700 -0.113 0.000 1.036 295 E HN 0.441 nan 8.360 nan 0.000 0.413 296 E N 0.779 120.917 120.200 -0.104 0.000 2.283 296 E HA 0.202 4.552 4.350 -0.000 0.000 0.278 296 E C -0.098 176.452 176.600 -0.084 0.000 1.027 296 E CA -0.351 56.001 56.400 -0.080 0.000 0.843 296 E CB 1.090 30.766 29.700 -0.041 0.000 1.062 296 E HN 0.415 nan 8.360 nan 0.000 0.401 297 S N 2.255 117.911 115.700 -0.073 0.000 2.738 297 S HA 0.511 4.981 4.470 -0.000 0.000 0.284 297 S C -0.843 173.767 174.600 0.017 0.000 1.146 297 S CA -0.702 57.451 58.200 -0.079 0.000 0.997 297 S CB 0.904 64.052 63.200 -0.088 0.000 1.081 297 S HN 0.585 nan 8.310 nan 0.000 0.553 298 Y N -0.374 119.861 120.300 -0.109 0.000 2.519 298 Y HA 0.622 5.172 4.550 -0.000 0.000 0.336 298 Y C -0.914 174.934 175.900 -0.086 0.000 1.089 298 Y CA -0.309 57.734 58.100 -0.095 0.000 1.025 298 Y CB 1.688 40.072 38.460 -0.127 0.000 1.318 298 Y HN 1.040 nan 8.280 nan 0.000 0.452 299 S N 5.843 120.622 115.700 -1.535 0.000 2.543 299 S HA 0.328 4.798 4.470 -0.000 0.000 0.274 299 S C 0.011 174.015 174.600 -0.994 0.000 1.149 299 S CA -0.504 57.023 58.200 -1.123 0.000 0.866 299 S CB 1.057 63.986 63.200 -0.451 0.000 1.111 299 S HN 1.004 nan 8.310 nan 0.000 0.457 300 I N 2.634 122.900 120.570 -0.505 0.000 2.454 300 I HA 0.020 4.189 4.170 -0.000 0.000 0.254 300 I C 0.305 176.368 176.117 -0.090 0.000 1.156 300 I CA 1.070 62.287 61.300 -0.138 0.000 1.433 300 I CB 0.006 38.020 38.000 0.023 0.000 1.082 300 I HN 0.528 nan 8.210 nan 0.000 0.432 301 S N 1.301 116.947 115.700 -0.090 0.000 2.430 301 S HA 0.412 4.882 4.470 -0.000 0.000 0.289 301 S C 1.074 175.617 174.600 -0.095 0.000 1.143 301 S CA 0.030 58.201 58.200 -0.048 0.000 1.067 301 S CB 1.637 64.826 63.200 -0.018 0.000 0.964 301 S HN 0.430 nan 8.310 nan 0.000 0.485 302 A N 3.957 126.748 122.820 -0.049 0.000 1.908 302 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 302 A C 2.159 179.716 177.584 -0.045 0.000 1.181 302 A CA 1.754 53.767 52.037 -0.041 0.000 0.627 302 A CB -1.100 17.896 19.000 -0.006 0.000 0.818 302 A HN 0.846 nan 8.150 nan 0.000 0.445 303 G N -0.925 107.854 108.800 -0.036 0.000 2.559 303 G HA2 0.049 4.008 3.960 -0.000 0.000 0.216 303 G HA3 0.049 4.008 3.960 -0.000 0.000 0.216 303 G C 1.200 176.061 174.900 -0.065 0.000 1.126 303 G CA 0.873 45.949 45.100 -0.040 0.000 0.778 303 G HN 0.463 nan 8.290 nan 0.000 0.543 304 L N -0.286 120.880 121.223 -0.096 0.000 2.766 304 L HA 0.236 4.576 4.340 -0.000 0.000 0.242 304 L C 0.387 177.217 176.870 -0.067 0.000 1.136 304 L CA -0.210 54.562 54.840 -0.113 0.000 0.933 304 L CB 0.480 42.389 42.059 -0.251 0.000 1.241 304 L HN -0.058 nan 8.230 nan 0.000 0.522 305 D N 1.301 121.663 120.400 -0.063 0.000 2.545 305 D HA 0.063 4.703 4.640 -0.000 0.000 0.227 305 D C -1.128 175.237 176.300 0.108 0.000 1.150 305 D CA 0.250 54.227 54.000 -0.039 0.000 1.046 305 D CB -0.077 40.682 40.800 -0.069 0.000 1.098 305 D HN -0.106 nan 8.370 nan 0.000 0.502 306 F N 3.464 123.361 119.950 -0.089 0.000 2.573 306 F HA 0.339 4.866 4.527 -0.001 0.000 0.316 306 F C -2.013 173.763 175.800 -0.040 0.000 1.148 306 F CA -2.394 55.567 58.000 -0.066 0.000 0.940 306 F CB 2.176 41.132 39.000 -0.074 0.000 1.214 306 F HN -0.063 nan 8.300 nan 0.000 0.448 307 P HA 0.020 nan 4.420 nan 0.000 0.242 307 P C 0.045 177.060 177.300 -0.475 0.000 1.197 307 P CA 0.798 63.656 63.100 -0.404 0.000 0.765 307 P CB 0.669 32.176 31.700 -0.322 0.000 0.936 308 S N -1.565 113.627 115.700 -0.846 0.000 2.911 308 S HA 0.690 5.160 4.470 -0.000 0.000 0.319 308 S C -1.370 173.165 174.600 -0.108 0.000 1.154 308 S CA -0.655 57.289 58.200 -0.426 0.000 0.857 308 S CB 1.545 64.546 63.200 -0.331 0.000 1.279 308 S HN -0.109 nan 8.310 nan 0.000 0.593 309 V N 0.182 120.135 119.914 0.065 0.000 3.167 309 V HA 0.694 4.814 4.120 -0.000 0.000 0.293 309 V C 0.068 176.245 176.094 0.138 0.000 1.379 309 V CA 0.029 62.401 62.300 0.121 0.000 1.019 309 V CB 1.322 33.121 31.823 -0.040 0.000 1.115 309 V HN 1.186 nan 8.190 nan 0.000 0.442 310 G N 4.627 113.529 108.800 0.169 0.000 2.414 310 G HA2 0.322 4.282 3.960 -0.000 0.000 0.236 310 G HA3 0.322 4.282 3.960 -0.000 0.000 0.236 310 G C -1.203 173.725 174.900 0.046 0.000 1.293 310 G CA 0.014 45.200 45.100 0.144 0.000 0.869 310 G HN 0.712 nan 8.290 nan 0.000 0.556 311 P HA -0.180 nan 4.420 nan 0.000 0.218 311 P C 1.388 178.644 177.300 -0.073 0.000 1.149 311 P CA 1.155 64.314 63.100 0.098 0.000 0.817 311 P CB 0.255 32.161 31.700 0.343 0.000 0.785 312 Q N -1.139 118.349 119.800 -0.520 0.000 2.224 312 Q HA -0.168 4.172 4.340 -0.000 0.000 0.203 312 Q C 2.270 178.097 176.000 -0.289 0.000 0.970 312 Q CA 1.046 56.383 55.803 -0.778 0.000 0.865 312 Q CB -0.282 27.692 28.738 -1.273 0.000 0.922 312 Q HN 0.348 nan 8.270 nan 0.000 0.445 313 H N -0.605 118.382 119.070 -0.137 0.000 2.363 313 H HA -0.013 4.542 4.556 -0.000 0.000 0.301 313 H C 1.951 177.112 175.328 -0.278 0.000 1.074 313 H CA 1.338 57.331 56.048 -0.092 0.000 1.354 313 H CB -0.109 29.548 29.762 -0.175 0.000 1.397 313 H HN 0.429 nan 8.280 nan 0.000 0.516 314 A N 0.784 123.430 122.820 -0.290 0.000 1.933 314 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 314 A C 2.289 179.666 177.584 -0.345 0.000 1.175 314 A CA 1.573 53.230 52.037 -0.633 0.000 0.628 314 A CB -0.902 17.293 19.000 -1.341 0.000 0.814 314 A HN 0.464 nan 8.150 nan 0.000 0.444 315 Y N 0.332 120.586 120.300 -0.077 0.000 2.184 315 Y HA -0.062 4.488 4.550 -0.000 0.000 0.290 315 Y C 1.925 177.935 175.900 0.182 0.000 1.129 315 Y CA 1.587 59.853 58.100 0.277 0.000 1.144 315 Y CB -0.391 38.306 38.460 0.395 0.000 0.995 315 Y HN 0.190 nan 8.280 nan 0.000 0.513 316 L N 0.646 121.880 121.223 0.018 0.000 2.127 316 L HA -0.265 4.075 4.340 -0.000 0.000 0.211 316 L C 2.551 179.443 176.870 0.037 0.000 1.089 316 L CA 1.763 56.593 54.840 -0.017 0.000 0.757 316 L CB -0.701 41.462 42.059 0.173 0.000 0.899 316 L HN 0.436 nan 8.230 nan 0.000 0.434 317 N N -0.093 118.680 118.700 0.121 0.000 2.106 317 N HA -0.195 4.544 4.740 -0.000 0.000 0.188 317 N C 2.083 177.614 175.510 0.036 0.000 1.029 317 N CA 1.643 54.782 53.050 0.148 0.000 0.848 317 N CB 0.101 38.607 38.487 0.032 0.000 1.007 317 N HN 0.354 nan 8.380 nan 0.000 0.423 318 S N 1.676 117.386 115.700 0.017 0.000 2.387 318 S HA -0.169 4.301 4.470 -0.000 0.000 0.230 318 S C 2.136 176.728 174.600 -0.013 0.000 1.035 318 S CA 1.406 59.642 58.200 0.059 0.000 1.014 318 S CB -0.935 62.401 63.200 0.228 0.000 0.836 318 S HN 0.581 nan 8.310 nan 0.000 0.466 319 I N -2.329 118.162 120.570 -0.131 0.000 3.684 319 I HA 0.498 4.668 4.170 -0.000 0.000 0.304 319 I C 1.548 177.623 176.117 -0.071 0.000 1.278 319 I CA 0.299 61.522 61.300 -0.129 0.000 1.272 319 I CB -0.730 37.111 38.000 -0.265 0.000 1.029 319 I HN 0.433 nan 8.210 nan 0.000 0.458 320 G N 2.388 111.161 108.800 -0.044 0.000 2.159 320 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.256 320 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.256 320 G C 0.985 175.862 174.900 -0.040 0.000 0.977 320 G CA 0.609 45.694 45.100 -0.025 0.000 0.652 320 G HN 0.513 nan 8.290 nan 0.000 0.531 321 R N 0.762 121.230 120.500 -0.053 0.000 2.090 321 R HA 0.535 4.874 4.340 -0.000 0.000 0.228 321 R C 1.363 177.602 176.300 -0.102 0.000 1.110 321 R CA 2.235 58.298 56.100 -0.061 0.000 0.973 321 R CB -0.261 30.011 30.300 -0.046 0.000 0.869 321 R HN 1.163 nan 8.270 nan 0.000 0.440 322 A N 0.087 122.863 122.820 -0.074 0.000 2.374 322 A HA 0.554 4.874 4.320 -0.000 0.000 0.317 322 A C -1.505 175.972 177.584 -0.178 0.000 1.094 322 A CA -0.885 51.030 52.037 -0.202 0.000 0.765 322 A CB 1.145 20.050 19.000 -0.159 0.000 1.268 322 A HN 0.286 nan 8.150 nan 0.000 0.438 323 D N 0.447 120.630 120.400 -0.362 0.000 2.248 323 D HA 0.528 5.168 4.640 -0.000 0.000 0.246 323 D C -1.471 174.527 176.300 -0.505 0.000 1.027 323 D CA 0.419 54.272 54.000 -0.246 0.000 0.853 323 D CB 1.497 42.205 40.800 -0.153 0.000 1.243 323 D HN 0.423 nan 8.370 nan 0.000 0.462 324 Y N -0.054 120.213 120.300 -0.056 0.000 2.409 324 Y HA 0.439 4.989 4.550 -0.000 0.000 0.343 324 Y C 0.508 176.346 175.900 -0.104 0.000 0.973 324 Y CA -0.891 57.166 58.100 -0.071 0.000 1.064 324 Y CB 1.893 40.318 38.460 -0.058 0.000 1.207 324 Y HN 0.149 nan 8.280 nan 0.000 0.452 325 V N -1.065 118.827 119.914 -0.036 0.000 3.156 325 V HA 0.958 5.078 4.120 -0.000 0.000 0.311 325 V C -0.577 175.509 176.094 -0.012 0.000 1.208 325 V CA -1.037 61.216 62.300 -0.077 0.000 1.063 325 V CB 1.704 33.340 31.823 -0.310 0.000 1.098 325 V HN 0.761 nan 8.190 nan 0.000 0.452 326 S N 0.625 116.345 115.700 0.032 0.000 2.599 326 S HA 0.885 5.355 4.470 -0.000 0.000 0.287 326 S C -1.148 173.515 174.600 0.105 0.000 1.105 326 S CA -0.744 57.502 58.200 0.077 0.000 0.899 326 S CB 1.974 65.227 63.200 0.088 0.000 1.100 326 S HN 0.891 nan 8.310 nan 0.000 0.482 327 I N 2.440 123.105 120.570 0.159 0.000 2.569 327 I HA 0.364 4.533 4.170 -0.000 0.000 0.290 327 I C 0.598 176.815 176.117 0.167 0.000 1.088 327 I CA -0.178 61.217 61.300 0.158 0.000 1.047 327 I CB 2.085 40.183 38.000 0.164 0.000 1.237 327 I HN 1.071 nan 8.210 nan 0.000 0.421 328 T N 0.614 115.223 114.554 0.091 0.000 2.816 328 T HA 0.199 4.549 4.350 -0.000 0.000 0.282 328 T C 0.898 175.625 174.700 0.046 0.000 0.993 328 T CA -0.359 61.800 62.100 0.099 0.000 0.994 328 T CB 1.257 70.181 68.868 0.093 0.000 1.025 328 T HN 0.449 nan 8.240 nan 0.000 0.529 329 D N 0.705 121.168 120.400 0.104 0.000 2.126 329 D HA -0.119 4.521 4.640 -0.000 0.000 0.190 329 D C 1.718 178.025 176.300 0.012 0.000 1.001 329 D CA 1.542 55.586 54.000 0.073 0.000 0.841 329 D CB -0.362 40.542 40.800 0.173 0.000 0.949 329 D HN 0.638 nan 8.370 nan 0.000 0.446 330 D N 0.331 120.760 120.400 0.049 0.000 2.144 330 D HA -0.111 4.528 4.640 -0.000 0.000 0.199 330 D C 1.974 178.272 176.300 -0.002 0.000 0.984 330 D CA 0.738 54.754 54.000 0.027 0.000 0.834 330 D CB -0.221 40.605 40.800 0.044 0.000 0.955 330 D HN 0.418 nan 8.370 nan 0.000 0.465 331 E N 0.459 120.650 120.200 -0.015 0.000 2.072 331 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 331 E C 2.094 178.652 176.600 -0.071 0.000 0.985 331 E CA 0.898 57.284 56.400 -0.025 0.000 0.801 331 E CB -0.016 29.679 29.700 -0.007 0.000 0.750 331 E HN 0.186 nan 8.360 nan 0.000 0.452 332 A N 1.076 123.783 122.820 -0.189 0.000 1.930 332 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 332 A C 2.160 179.699 177.584 -0.075 0.000 1.175 332 A CA 0.926 52.797 52.037 -0.278 0.000 0.627 332 A CB -0.531 17.985 19.000 -0.807 0.000 0.815 332 A HN 0.126 nan 8.150 nan 0.000 0.443 333 L N -0.655 120.535 121.223 -0.055 0.000 2.093 333 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 333 L C 2.740 179.656 176.870 0.077 0.000 1.085 333 L CA 1.540 56.376 54.840 -0.008 0.000 0.755 333 L CB -0.373 41.665 42.059 -0.036 0.000 0.904 333 L HN 0.485 nan 8.230 nan 0.000 0.435 334 E N 0.682 120.911 120.200 0.048 0.000 2.106 334 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 334 E C 2.120 178.772 176.600 0.087 0.000 0.984 334 E CA 1.361 57.799 56.400 0.064 0.000 0.806 334 E CB 0.139 29.860 29.700 0.036 0.000 0.750 334 E HN 0.427 nan 8.360 nan 0.000 0.458 335 A N 0.621 123.485 122.820 0.073 0.000 1.898 335 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 335 A C 2.082 179.731 177.584 0.109 0.000 1.181 335 A CA 1.199 53.278 52.037 0.071 0.000 0.620 335 A CB -0.931 18.096 19.000 0.045 0.000 0.819 335 A HN 0.413 nan 8.150 nan 0.000 0.442 336 F N 1.061 121.005 119.950 -0.011 0.000 2.069 336 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 336 F C 2.157 177.955 175.800 -0.003 0.000 1.113 336 F CA 2.342 60.340 58.000 -0.005 0.000 1.214 336 F CB -0.237 38.758 39.000 -0.007 0.000 0.978 336 F HN 0.141 nan 8.300 nan 0.000 0.474 337 K N -0.610 119.988 120.400 0.330 0.000 2.057 337 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 337 K C 1.995 178.613 176.600 0.031 0.000 1.049 337 K CA 1.948 58.342 56.287 0.178 0.000 0.931 337 K CB -0.695 31.901 32.500 0.160 0.000 0.714 337 K HN 0.259 nan 8.250 nan 0.000 0.440 338 T N 1.817 116.414 114.554 0.072 0.000 2.746 338 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 338 T C 1.739 176.489 174.700 0.082 0.000 1.039 338 T CA 1.011 63.193 62.100 0.135 0.000 1.142 338 T CB -0.168 68.785 68.868 0.142 0.000 0.866 338 T HN 0.063 nan 8.240 nan 0.000 0.444 339 L N 0.563 121.775 121.223 -0.018 0.000 2.093 339 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 339 L C 2.514 179.304 176.870 -0.133 0.000 1.085 339 L CA 1.411 56.211 54.840 -0.066 0.000 0.755 339 L CB -0.721 41.271 42.059 -0.111 0.000 0.904 339 L HN 0.319 nan 8.230 nan 0.000 0.435 340 C N -0.339 118.828 119.300 -0.222 0.000 2.436 340 C HA -0.148 4.312 4.460 -0.000 0.000 0.277 340 C C 2.770 177.654 174.990 -0.177 0.000 1.241 340 C CA 0.976 59.856 59.018 -0.229 0.000 1.721 340 C CB -1.036 26.549 27.740 -0.258 0.000 2.043 340 C HN 0.490 nan 8.230 nan 0.000 0.472 341 R N -0.545 119.825 120.500 -0.218 0.000 2.119 341 R HA -0.033 4.307 4.340 -0.000 0.000 0.222 341 R C 1.829 177.863 176.300 -0.443 0.000 1.088 341 R CA 0.906 56.801 56.100 -0.341 0.000 0.984 341 R CB -0.324 29.706 30.300 -0.451 0.000 0.884 341 R HN 0.699 nan 8.270 nan 0.000 0.447 342 H N -0.482 118.559 119.070 -0.050 0.000 2.639 342 H HA 0.183 4.739 4.556 -0.000 0.000 0.267 342 H C 0.972 176.269 175.328 -0.051 0.000 0.958 342 H CA 0.483 56.504 56.048 -0.045 0.000 1.221 342 H CB 0.901 30.638 29.762 -0.042 0.000 1.446 342 H HN 0.125 nan 8.280 nan 0.000 0.512 343 E N -0.260 119.951 120.200 0.019 0.000 2.601 343 E HA 0.153 4.503 4.350 -0.000 0.000 0.219 343 E C 1.084 177.659 176.600 -0.041 0.000 0.964 343 E CA 0.390 56.783 56.400 -0.011 0.000 1.050 343 E CB 1.206 30.896 29.700 -0.017 0.000 1.068 343 E HN 0.462 nan 8.360 nan 0.000 0.496 344 G N 2.270 111.030 108.800 -0.066 0.000 2.198 344 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 344 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 344 G C 0.204 175.054 174.900 -0.083 0.000 1.025 344 G CA 0.539 45.594 45.100 -0.075 0.000 0.769 344 G HN 0.250 nan 8.290 nan 0.000 0.507 345 I N 0.371 120.879 120.570 -0.104 0.000 2.436 345 I HA 0.440 4.610 4.170 -0.000 0.000 0.289 345 I C 0.365 176.367 176.117 -0.193 0.000 1.010 345 I CA -1.081 60.152 61.300 -0.112 0.000 1.098 345 I CB 1.751 39.704 38.000 -0.079 0.000 1.266 345 I HN -0.067 nan 8.210 nan 0.000 0.434 346 I N 8.441 128.890 120.570 -0.203 0.000 2.291 346 I HA 0.300 4.469 4.170 -0.000 0.000 0.290 346 I C -2.175 173.801 176.117 -0.236 0.000 1.050 346 I CA -1.655 59.442 61.300 -0.338 0.000 1.245 346 I CB 0.876 38.740 38.000 -0.226 0.000 1.405 346 I HN 0.258 nan 8.210 nan 0.000 0.478 347 P HA 0.310 nan 4.420 nan 0.000 0.285 347 P C -0.585 176.787 177.300 0.119 0.000 1.269 347 P CA -0.450 62.613 63.100 -0.063 0.000 0.844 347 P CB 1.613 33.282 31.700 -0.052 0.000 1.094 348 A N 2.303 125.207 122.820 0.139 0.000 2.425 348 A HA 0.122 4.442 4.320 -0.000 0.000 0.242 348 A C 1.691 179.423 177.584 0.246 0.000 1.077 348 A CA -0.279 51.869 52.037 0.185 0.000 0.781 348 A CB -0.646 18.430 19.000 0.125 0.000 1.020 348 A HN 0.635 nan 8.150 nan 0.000 0.494 349 L N 0.346 121.705 121.223 0.227 0.000 2.191 349 L HA -0.179 4.160 4.340 -0.000 0.000 0.212 349 L C 2.263 179.298 176.870 0.276 0.000 1.103 349 L CA 1.390 56.359 54.840 0.215 0.000 0.769 349 L CB -0.422 41.694 42.059 0.095 0.000 0.908 349 L HN 0.828 nan 8.230 nan 0.000 0.438 350 E N -0.085 120.224 120.200 0.183 0.000 2.031 350 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 350 E C 2.319 179.026 176.600 0.178 0.000 0.994 350 E CA 1.633 58.109 56.400 0.126 0.000 0.800 350 E CB -0.300 29.428 29.700 0.048 0.000 0.752 350 E HN 0.262 nan 8.360 nan 0.000 0.447 351 S N 0.413 116.198 115.700 0.142 0.000 2.399 351 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 351 S C 2.025 176.711 174.600 0.143 0.000 1.022 351 S CA 1.061 59.329 58.200 0.113 0.000 0.983 351 S CB -0.287 62.964 63.200 0.085 0.000 0.803 351 S HN 0.128 nan 8.310 nan 0.000 0.480 352 S N 0.848 116.659 115.700 0.184 0.000 2.419 352 S HA -0.120 4.350 4.470 -0.000 0.000 0.233 352 S C 1.512 176.167 174.600 0.093 0.000 1.016 352 S CA 1.097 59.383 58.200 0.144 0.000 0.974 352 S CB -0.328 62.984 63.200 0.187 0.000 0.786 352 S HN 0.600 nan 8.310 nan 0.000 0.492 353 H N 1.360 120.472 119.070 0.070 0.000 2.357 353 H HA 0.167 4.723 4.556 -0.000 0.000 0.301 353 H C 2.322 177.696 175.328 0.077 0.000 1.082 353 H CA 1.250 57.336 56.048 0.064 0.000 1.342 353 H CB -0.453 29.332 29.762 0.040 0.000 1.389 353 H HN 0.404 nan 8.280 nan 0.000 0.511 354 A N 0.650 123.582 122.820 0.188 0.000 1.873 354 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 354 A C 2.269 179.929 177.584 0.126 0.000 1.186 354 A CA 1.482 53.602 52.037 0.139 0.000 0.616 354 A CB -0.835 18.220 19.000 0.091 0.000 0.823 354 A HN 0.341 nan 8.150 nan 0.000 0.442 355 L N -0.012 121.267 121.223 0.094 0.000 2.042 355 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 355 L C 2.664 179.565 176.870 0.052 0.000 1.076 355 L CA 2.314 57.191 54.840 0.061 0.000 0.749 355 L CB -0.882 41.205 42.059 0.046 0.000 0.893 355 L HN 0.363 nan 8.230 nan 0.000 0.432 356 A N -1.356 121.499 122.820 0.057 0.000 1.917 356 A HA -0.340 3.980 4.320 -0.000 0.000 0.219 356 A C 2.309 179.922 177.584 0.049 0.000 1.182 356 A CA 2.045 54.104 52.037 0.037 0.000 0.633 356 A CB -1.103 17.903 19.000 0.010 0.000 0.819 356 A HN 0.744 nan 8.150 nan 0.000 0.448 357 H N -0.373 118.711 119.070 0.024 0.000 2.395 357 H HA 0.160 4.716 4.556 -0.000 0.000 0.299 357 H C 2.153 177.487 175.328 0.010 0.000 1.070 357 H CA 1.515 57.576 56.048 0.022 0.000 1.356 357 H CB -0.227 29.554 29.762 0.032 0.000 1.401 357 H HN 0.392 nan 8.280 nan 0.000 0.524 358 A N 0.548 123.346 122.820 -0.037 0.000 1.902 358 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 358 A C 2.448 179.964 177.584 -0.113 0.000 1.181 358 A CA 1.471 53.463 52.037 -0.075 0.000 0.623 358 A CB -0.855 18.145 19.000 0.001 0.000 0.818 358 A HN 0.475 nan 8.150 nan 0.000 0.443 359 L N -0.741 120.434 121.223 -0.079 0.000 2.083 359 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 359 L C 2.626 179.435 176.870 -0.102 0.000 1.083 359 L CA 1.866 56.663 54.840 -0.073 0.000 0.752 359 L CB -0.387 41.648 42.059 -0.040 0.000 0.899 359 L HN 0.480 nan 8.230 nan 0.000 0.433 360 K N 0.375 120.685 120.400 -0.149 0.000 2.057 360 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 360 K C 2.193 178.677 176.600 -0.193 0.000 1.050 360 K CA 1.167 57.358 56.287 -0.160 0.000 0.935 360 K CB 0.001 32.396 32.500 -0.174 0.000 0.715 360 K HN 0.182 nan 8.250 nan 0.000 0.439 361 M N 0.440 119.867 119.600 -0.289 0.000 2.159 361 M HA -0.185 4.295 4.480 -0.000 0.000 0.263 361 M C 2.419 178.649 176.300 -0.117 0.000 1.063 361 M CA 1.662 56.836 55.300 -0.209 0.000 1.110 361 M CB -0.206 32.266 32.600 -0.212 0.000 1.374 361 M HN 0.323 nan 8.290 nan 0.000 0.411 362 M N 0.178 119.714 119.600 -0.105 0.000 2.098 362 M HA -0.173 4.307 4.480 -0.000 0.000 0.262 362 M C 2.131 178.392 176.300 -0.065 0.000 1.072 362 M CA 1.810 57.065 55.300 -0.074 0.000 1.133 362 M CB -0.118 32.440 32.600 -0.069 0.000 1.344 362 M HN 0.069 nan 8.290 nan 0.000 0.414 363 R N 0.112 120.571 120.500 -0.067 0.000 2.120 363 R HA -0.118 4.221 4.340 -0.000 0.000 0.234 363 R C 2.001 178.274 176.300 -0.046 0.000 1.123 363 R CA 1.732 57.800 56.100 -0.054 0.000 0.975 363 R CB -0.340 29.930 30.300 -0.050 0.000 0.866 363 R HN 0.572 nan 8.270 nan 0.000 0.446 364 E N 0.401 120.570 120.200 -0.052 0.000 2.150 364 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 364 E C 0.207 176.787 176.600 -0.033 0.000 0.985 364 E CA 0.881 57.258 56.400 -0.039 0.000 0.814 364 E CB 0.281 29.955 29.700 -0.042 0.000 0.752 364 E HN 0.350 nan 8.360 nan 0.000 0.466 365 Q N -0.250 119.527 119.800 -0.037 0.000 3.484 365 Q HA 0.121 4.461 4.340 -0.000 0.000 0.255 365 Q C -2.172 173.809 176.000 -0.033 0.000 0.909 365 Q CA -1.154 54.631 55.803 -0.030 0.000 0.774 365 Q CB 1.457 30.178 28.738 -0.028 0.000 1.431 365 Q HN 0.075 nan 8.270 nan 0.000 0.423 366 P HA -0.167 nan 4.420 nan 0.000 0.223 366 P C 0.479 177.762 177.300 -0.029 0.000 1.144 366 P CA 1.206 64.286 63.100 -0.034 0.000 0.783 366 P CB 0.600 32.280 31.700 -0.033 0.000 0.771 367 E N -0.457 119.728 120.200 -0.024 0.000 2.474 367 E HA 0.089 4.438 4.350 -0.000 0.000 0.195 367 E C 0.673 177.262 176.600 -0.019 0.000 1.039 367 E CA -0.006 56.382 56.400 -0.020 0.000 0.881 367 E CB -0.324 29.366 29.700 -0.017 0.000 0.970 367 E HN 0.230 nan 8.360 nan 0.000 0.486 368 K N 1.608 121.995 120.400 -0.021 0.000 2.312 368 K HA 0.046 4.366 4.320 -0.000 0.000 0.287 368 K C -0.253 176.336 176.600 -0.020 0.000 1.062 368 K CA -0.183 56.093 56.287 -0.020 0.000 0.934 368 K CB 0.458 32.944 32.500 -0.023 0.000 1.027 368 K HN -0.072 nan 8.250 nan 0.000 0.478 369 E N 5.018 125.208 120.200 -0.015 0.000 2.217 369 E HA -0.027 4.323 4.350 -0.000 0.000 0.279 369 E C -1.161 175.432 176.600 -0.012 0.000 1.068 369 E CA -0.137 56.255 56.400 -0.012 0.000 0.882 369 E CB 0.543 30.239 29.700 -0.008 0.000 1.039 369 E HN 0.624 nan 8.360 nan 0.000 0.418 370 Q N 3.752 123.545 119.800 -0.011 0.000 2.320 370 Q HA 0.361 4.701 4.340 -0.000 0.000 0.272 370 Q C -1.747 174.253 176.000 0.001 0.000 1.023 370 Q CA -1.077 54.720 55.803 -0.011 0.000 0.855 370 Q CB 1.204 29.930 28.738 -0.020 0.000 1.367 370 Q HN 0.473 nan 8.270 nan 0.000 0.406 371 L N 3.677 124.905 121.223 0.009 0.000 2.276 371 L HA 0.554 4.894 4.340 -0.000 0.000 0.286 371 L C -1.789 175.096 176.870 0.025 0.000 1.024 371 L CA -0.334 54.531 54.840 0.041 0.000 0.826 371 L CB 1.005 43.093 42.059 0.047 0.000 1.211 371 L HN 0.736 nan 8.230 nan 0.000 0.422 372 L N 5.450 126.703 121.223 0.050 0.000 2.342 372 L HA 0.760 5.100 4.340 -0.000 0.000 0.271 372 L C -0.897 176.019 176.870 0.076 0.000 1.008 372 L CA -1.112 53.746 54.840 0.029 0.000 0.818 372 L CB 2.193 44.260 42.059 0.013 0.000 1.296 372 L HN 0.229 nan 8.230 nan 0.000 0.427 373 V N 2.485 122.420 119.914 0.035 0.000 2.531 373 V HA 0.446 4.566 4.120 -0.000 0.000 0.301 373 V C -0.315 175.814 176.094 0.059 0.000 1.034 373 V CA -0.619 61.721 62.300 0.066 0.000 0.865 373 V CB 2.417 34.251 31.823 0.018 0.000 0.995 373 V HN 0.428 nan 8.190 nan 0.000 0.424 374 V N 3.699 123.659 119.914 0.076 0.000 2.459 374 V HA 0.417 4.537 4.120 -0.000 0.000 0.295 374 V C 0.044 176.178 176.094 0.067 0.000 1.029 374 V CA -0.760 61.581 62.300 0.069 0.000 0.874 374 V CB 2.017 33.876 31.823 0.060 0.000 0.985 374 V HN 0.883 nan 8.190 nan 0.000 0.438 375 N N 3.901 122.634 118.700 0.056 0.000 2.401 375 N HA 0.170 4.910 4.740 -0.000 0.000 0.255 375 N C -0.666 174.859 175.510 0.025 0.000 1.110 375 N CA -0.277 52.795 53.050 0.037 0.000 0.949 375 N CB 0.811 39.298 38.487 0.000 0.000 1.110 375 N HN 0.544 nan 8.380 nan 0.000 0.490 376 L N 3.878 125.123 121.223 0.037 0.000 2.375 376 L HA 0.171 4.511 4.340 -0.000 0.000 0.276 376 L C 1.460 178.355 176.870 0.041 0.000 1.162 376 L CA 0.170 55.032 54.840 0.038 0.000 0.991 376 L CB -0.433 41.648 42.059 0.036 0.000 1.315 376 L HN 0.676 nan 8.230 nan 0.000 0.431 377 S N 1.304 117.019 115.700 0.025 0.000 2.419 377 S HA 0.128 4.597 4.470 -0.000 0.000 0.235 377 S C 0.889 175.584 174.600 0.158 0.000 1.019 377 S CA 0.506 58.733 58.200 0.046 0.000 0.982 377 S CB -0.324 62.833 63.200 -0.072 0.000 0.789 377 S HN 0.697 nan 8.310 nan 0.000 0.490 378 G N 0.624 109.488 108.800 0.107 0.000 2.576 378 G HA2 0.535 4.495 3.960 -0.000 0.000 0.290 378 G HA3 0.535 4.495 3.960 -0.000 0.000 0.290 378 G C -1.361 173.577 174.900 0.063 0.000 1.442 378 G CA -1.266 43.892 45.100 0.095 0.000 0.792 378 G HN 0.483 nan 8.290 nan 0.000 0.491 379 R N -0.878 119.649 120.500 0.044 0.000 2.528 379 R HA 0.623 4.963 4.340 -0.000 0.000 0.271 379 R C 0.742 177.074 176.300 0.052 0.000 1.056 379 R CA -0.076 56.040 56.100 0.027 0.000 1.117 379 R CB 1.397 31.701 30.300 0.006 0.000 1.085 379 R HN 0.692 nan 8.270 nan 0.000 0.530 380 G N 0.783 109.620 108.800 0.061 0.000 3.448 380 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.261 380 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.261 380 G C -0.121 174.843 174.900 0.107 0.000 1.173 380 G CA -0.290 44.904 45.100 0.156 0.000 0.835 380 G HN 0.771 nan 8.290 nan 0.000 0.534 381 D N 1.216 121.631 120.400 0.025 0.000 2.149 381 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 381 D C 2.441 178.703 176.300 -0.064 0.000 0.990 381 D CA 1.206 55.184 54.000 -0.038 0.000 0.839 381 D CB 0.121 40.898 40.800 -0.039 0.000 0.948 381 D HN 0.553 nan 8.370 nan 0.000 0.460 382 K N 0.256 120.657 120.400 0.001 0.000 2.362 382 K HA -0.069 4.251 4.320 -0.000 0.000 0.200 382 K C 0.488 177.106 176.600 0.030 0.000 1.046 382 K CA 1.104 57.408 56.287 0.029 0.000 0.952 382 K CB 0.256 32.788 32.500 0.055 0.000 0.753 382 K HN 0.067 nan 8.250 nan 0.000 0.466 383 D N 0.419 120.829 120.400 0.016 0.000 2.369 383 D HA 0.061 4.700 4.640 -0.000 0.000 0.211 383 D C 1.429 177.683 176.300 -0.077 0.000 1.077 383 D CA -0.035 53.961 54.000 -0.007 0.000 0.842 383 D CB 0.221 41.020 40.800 -0.003 0.000 0.947 383 D HN 0.090 nan 8.370 nan 0.000 0.509 384 I N 0.757 121.234 120.570 -0.155 0.000 2.194 384 I HA -0.284 3.886 4.170 -0.000 0.000 0.246 384 I C 1.764 177.733 176.117 -0.246 0.000 1.093 384 I CA 1.340 62.490 61.300 -0.251 0.000 1.355 384 I CB -0.312 37.398 38.000 -0.484 0.000 1.046 384 I HN -0.085 nan 8.210 nan 0.000 0.413 385 F N -0.456 119.506 119.950 0.020 0.000 2.259 385 F HA -0.095 4.431 4.527 -0.000 0.000 0.298 385 F C 2.533 178.359 175.800 0.043 0.000 1.088 385 F CA 1.207 59.213 58.000 0.010 0.000 1.358 385 F CB -1.672 37.321 39.000 -0.013 0.000 1.040 385 F HN -0.033 nan 8.300 nan 0.000 0.505 386 T N -0.336 114.314 114.554 0.160 0.000 2.770 386 T HA -0.083 4.267 4.350 -0.000 0.000 0.263 386 T C 2.303 177.016 174.700 0.021 0.000 1.039 386 T CA 1.284 63.437 62.100 0.088 0.000 1.142 386 T CB -0.534 68.359 68.868 0.041 0.000 0.868 386 T HN 0.020 nan 8.240 nan 0.000 0.435 387 V N 1.647 121.511 119.914 -0.083 0.000 2.407 387 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 387 V C 2.419 178.495 176.094 -0.030 0.000 1.055 387 V CA 1.665 63.858 62.300 -0.178 0.000 1.049 387 V CB -0.735 30.798 31.823 -0.483 0.000 0.662 387 V HN 0.618 nan 8.190 nan 0.000 0.455 388 H N 0.624 119.676 119.070 -0.030 0.000 2.333 388 H HA -0.137 4.419 4.556 -0.000 0.000 0.302 388 H C 1.890 177.237 175.328 0.032 0.000 1.075 388 H CA 1.922 57.982 56.048 0.020 0.000 1.348 388 H CB -0.115 29.682 29.762 0.059 0.000 1.393 388 H HN 0.369 nan 8.280 nan 0.000 0.509 389 D N 0.192 120.753 120.400 0.269 0.000 2.309 389 D HA -0.052 4.588 4.640 -0.000 0.000 0.212 389 D C 2.211 178.544 176.300 0.055 0.000 0.968 389 D CA 0.630 54.741 54.000 0.185 0.000 0.882 389 D CB 0.105 41.007 40.800 0.171 0.000 0.918 389 D HN 0.498 nan 8.370 nan 0.000 0.503 390 I N -0.512 120.067 120.570 0.015 0.000 2.685 390 I HA -0.053 4.117 4.170 -0.000 0.000 0.251 390 I C 1.943 178.034 176.117 -0.042 0.000 1.102 390 I CA 0.183 61.479 61.300 -0.007 0.000 1.442 390 I CB 0.095 38.090 38.000 -0.009 0.000 1.194 390 I HN -0.094 nan 8.210 nan 0.000 0.448 391 L N 1.460 122.639 121.223 -0.074 0.000 2.450 391 L HA -0.212 4.128 4.340 -0.000 0.000 0.224 391 L C 2.927 179.725 176.870 -0.121 0.000 1.149 391 L CA 1.189 55.977 54.840 -0.087 0.000 0.816 391 L CB -0.973 41.032 42.059 -0.089 0.000 0.932 391 L HN 0.288 nan 8.230 nan 0.000 0.449 392 K N 0.390 120.694 120.400 -0.160 0.000 2.044 392 K HA 0.114 4.434 4.320 -0.000 0.000 0.204 392 K C 2.243 178.803 176.600 -0.066 0.000 1.049 392 K CA 1.019 57.214 56.287 -0.153 0.000 0.945 392 K CB -0.989 31.409 32.500 -0.170 0.000 0.724 392 K HN 0.329 nan 8.250 nan 0.000 0.440 393 A N 1.406 124.203 122.820 -0.039 0.000 2.076 393 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 393 A C 1.950 179.521 177.584 -0.021 0.000 1.160 393 A CA 1.320 53.346 52.037 -0.019 0.000 0.653 393 A CB -0.253 18.743 19.000 -0.007 0.000 0.801 393 A HN 0.540 nan 8.150 nan 0.000 0.455 394 R N -0.501 119.981 120.500 -0.029 0.000 2.893 394 R HA 0.405 4.745 4.340 -0.000 0.000 0.317 394 R C 0.363 176.647 176.300 -0.027 0.000 1.239 394 R CA 0.388 56.474 56.100 -0.023 0.000 1.128 394 R CB 0.037 30.325 30.300 -0.020 0.000 1.377 394 R HN 0.435 nan 8.270 nan 0.000 0.583 395 G N 0.000 108.783 108.800 -0.029 0.000 5.446 395 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 395 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 395 G CA 0.000 nan 45.100 nan 0.000 0.502 395 G HN 0.000 nan 8.290 nan 0.000 0.925