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 1c9d_1_B DATA FIRST_RESID 3 DATA SEQUENCE TLLNPYFGEF GGMYVPQILM PALNQLEEAF VRAQKDPEFQ AQFADLLKNY DATA SEQUENCE AGRPTALTKC QNITAGTRTT LYLKREDLLH GGAHKTNQVL GQALLAKRMG DATA SEQUENCE KSEIIAETGA GQHGVASALA SALLGLKCRI YMGAKDVERQ SPNVFRMRLM DATA SEQUENCE GAEVIPVHSG SATLKDACNE ALRDWSGSYE TAHYMLGTAA GPHPYPTIVR DATA SEQUENCE EFQRMIGEET KAQILDKEGR LPDAVIACVG GGSNAIGMFA DFINDTSVGL DATA SEQUENCE IGVEPGGHGI ETGEHGAPLK HGRVGIYFGM KAPMMQTADG QIEESYSISA DATA SEQUENCE GLDFPSVGPQ HAYLNSIGRA DYVSITDDEA LEAFKTLCRH EGIIPALESS DATA SEQUENCE HALAHALKMM REQPEKEQLL VVNLSGRGDK DIFTVHD 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.699 174.700 -0.001 0.000 1.109 3 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 3 T CB 0.000 68.873 68.868 0.008 0.000 0.612 4 L N -0.183 121.055 121.223 0.024 0.000 2.240 4 L HA 0.347 4.687 4.340 -0.000 0.000 0.211 4 L C 0.550 177.430 176.870 0.017 0.000 1.106 4 L CA 0.683 55.532 54.840 0.015 0.000 0.793 4 L CB -0.318 41.751 42.059 0.017 0.000 0.927 4 L HN 0.426 nan 8.230 nan 0.000 0.446 5 L N -1.310 119.942 121.223 0.049 0.000 2.279 5 L HA 0.371 4.711 4.340 -0.000 0.000 0.262 5 L C -0.211 176.586 176.870 -0.121 0.000 1.019 5 L CA -0.926 53.929 54.840 0.024 0.000 0.823 5 L CB 1.180 43.328 42.059 0.148 0.000 1.358 5 L HN -0.124 nan 8.230 nan 0.000 0.432 6 N N 1.171 119.753 118.700 -0.196 0.000 2.442 6 N HA 0.179 4.919 4.740 -0.000 0.000 0.265 6 N C -2.089 173.054 175.510 -0.612 0.000 1.138 6 N CA -1.509 51.349 53.050 -0.320 0.000 0.956 6 N CB 1.459 39.784 38.487 -0.269 0.000 1.067 6 N HN 0.263 nan 8.380 nan 0.000 0.474 7 P HA 0.094 nan 4.420 nan 0.000 0.241 7 P C -0.782 176.142 177.300 -0.626 0.000 1.191 7 P CA 0.767 63.314 63.100 -0.922 0.000 0.771 7 P CB 0.094 31.401 31.700 -0.654 0.000 0.929 8 Y N -1.382 118.632 120.300 -0.477 0.000 2.509 8 Y HA 0.494 5.044 4.550 -0.000 0.000 0.341 8 Y C -0.027 175.516 175.900 -0.594 0.000 1.038 8 Y CA -0.888 57.002 58.100 -0.349 0.000 1.089 8 Y CB 1.273 39.609 38.460 -0.208 0.000 1.241 8 Y HN -0.299 nan 8.280 nan 0.000 0.468 9 F N 2.132 122.091 119.950 0.015 0.000 2.451 9 F HA 0.503 5.030 4.527 -0.000 0.000 0.367 9 F C 0.831 176.409 175.800 -0.370 0.000 1.100 9 F CA -0.239 57.579 58.000 -0.302 0.000 1.171 9 F CB 0.745 39.715 39.000 -0.051 0.000 1.405 9 F HN 0.789 nan 8.300 nan 0.000 0.482 10 G N 1.702 110.271 108.800 -0.385 0.000 2.536 10 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.280 10 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.280 10 G C 1.047 175.908 174.900 -0.066 0.000 1.152 10 G CA 0.458 45.476 45.100 -0.137 0.000 0.970 10 G HN 0.483 nan 8.290 nan 0.000 0.549 11 E N 0.108 120.207 120.200 -0.169 0.000 2.371 11 E HA 0.166 4.516 4.350 -0.000 0.000 0.194 11 E C 0.256 176.713 176.600 -0.237 0.000 1.012 11 E CA 0.028 56.207 56.400 -0.369 0.000 0.860 11 E CB 0.030 29.344 29.700 -0.644 0.000 0.811 11 E HN 0.310 nan 8.360 nan 0.000 0.502 12 F N -0.181 119.984 119.950 0.358 0.000 2.399 12 F HA 0.508 5.035 4.527 -0.000 0.000 0.328 12 F C 1.278 177.279 175.800 0.334 0.000 1.084 12 F CA 0.338 58.548 58.000 0.350 0.000 1.053 12 F CB 1.515 40.673 39.000 0.264 0.000 1.209 12 F HN 0.047 nan 8.300 nan 0.000 0.502 13 G N 0.250 109.251 108.800 0.336 0.000 2.460 13 G HA2 0.445 4.405 3.960 -0.000 0.000 0.207 13 G HA3 0.445 4.405 3.960 -0.000 0.000 0.207 13 G C -0.120 174.595 174.900 -0.308 0.000 1.170 13 G CA -0.163 44.949 45.100 0.021 0.000 1.151 13 G HN 1.961 nan 8.290 nan 0.000 0.575 14 G N -1.612 106.693 108.800 -0.824 0.000 2.526 14 G HA2 0.378 4.337 3.960 -0.000 0.000 0.250 14 G HA3 0.378 4.337 3.960 -0.000 0.000 0.250 14 G C -0.114 174.625 174.900 -0.268 0.000 1.289 14 G CA 0.510 45.168 45.100 -0.737 0.000 0.947 14 G HN 1.710 nan 8.290 nan 0.000 0.517 15 M N 0.348 119.764 119.600 -0.307 0.000 3.951 15 M HA 0.330 4.810 4.480 -0.000 0.000 0.444 15 M C -1.097 175.094 176.300 -0.181 0.000 1.957 15 M CA -0.147 55.062 55.300 -0.151 0.000 0.521 15 M CB 0.952 33.470 32.600 -0.137 0.000 1.436 15 M HN 0.425 nan 8.290 nan 0.000 0.525 16 Y N 1.043 121.351 120.300 0.014 0.000 2.667 16 Y HA 0.390 4.940 4.550 -0.000 0.000 0.340 16 Y C 0.332 176.256 175.900 0.041 0.000 1.303 16 Y CA -0.629 57.494 58.100 0.038 0.000 1.769 16 Y CB -0.227 38.270 38.460 0.062 0.000 1.804 16 Y HN 0.218 nan 8.280 nan 0.000 0.451 17 V N -0.975 119.004 119.914 0.109 0.000 3.074 17 V HA 0.767 4.887 4.120 -0.000 0.000 0.314 17 V C -2.599 173.514 176.094 0.032 0.000 1.117 17 V CA -3.267 59.081 62.300 0.079 0.000 1.014 17 V CB 1.659 33.513 31.823 0.050 0.000 1.057 17 V HN 0.120 nan 8.190 nan 0.000 0.438 18 P HA 0.186 nan 4.420 nan 0.000 0.268 18 P C 0.447 177.713 177.300 -0.057 0.000 1.208 18 P CA 0.052 63.147 63.100 -0.008 0.000 0.777 18 P CB 0.526 32.219 31.700 -0.012 0.000 0.875 19 Q N 1.658 121.426 119.800 -0.053 0.000 2.173 19 Q HA -0.209 4.131 4.340 -0.000 0.000 0.208 19 Q C 1.643 177.562 176.000 -0.134 0.000 0.989 19 Q CA 1.641 57.397 55.803 -0.078 0.000 0.872 19 Q CB -0.932 27.774 28.738 -0.054 0.000 0.909 19 Q HN 0.437 nan 8.270 nan 0.000 0.420 20 I N -0.557 119.926 120.570 -0.144 0.000 2.335 20 I HA -0.219 3.951 4.170 -0.000 0.000 0.251 20 I C 1.391 177.231 176.117 -0.462 0.000 1.129 20 I CA 1.314 62.477 61.300 -0.228 0.000 1.402 20 I CB 0.013 37.929 38.000 -0.139 0.000 1.069 20 I HN 0.268 nan 8.210 nan 0.000 0.424 21 L N -0.918 120.064 121.223 -0.402 0.000 2.592 21 L HA 0.023 4.363 4.340 -0.000 0.000 0.227 21 L C 2.018 178.643 176.870 -0.408 0.000 1.127 21 L CA -0.210 54.300 54.840 -0.549 0.000 0.884 21 L CB -0.259 41.557 42.059 -0.404 0.000 1.065 21 L HN 0.200 nan 8.230 nan 0.000 0.457 22 M N 0.356 119.790 119.600 -0.277 0.000 2.117 22 M HA -0.070 4.410 4.480 -0.000 0.000 0.262 22 M C -0.253 175.939 176.300 -0.180 0.000 1.065 22 M CA 1.760 56.953 55.300 -0.179 0.000 1.114 22 M CB -1.849 30.674 32.600 -0.129 0.000 1.361 22 M HN -0.020 nan 8.290 nan 0.000 0.408 23 P HA -0.031 nan 4.420 nan 0.000 0.220 23 P C 1.146 178.360 177.300 -0.144 0.000 1.148 23 P CA 1.588 64.595 63.100 -0.156 0.000 0.803 23 P CB -0.137 31.475 31.700 -0.147 0.000 0.782 24 A N -0.515 122.140 122.820 -0.275 0.000 1.898 24 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 24 A C 2.121 179.699 177.584 -0.010 0.000 1.181 24 A CA 1.325 53.245 52.037 -0.194 0.000 0.620 24 A CB -1.545 17.071 19.000 -0.640 0.000 0.819 24 A HN 0.116 nan 8.150 nan 0.000 0.442 25 L N -0.776 120.417 121.223 -0.051 0.000 2.093 25 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 25 L C 2.235 179.089 176.870 -0.027 0.000 1.085 25 L CA 1.575 56.422 54.840 0.012 0.000 0.755 25 L CB -0.642 41.424 42.059 0.011 0.000 0.904 25 L HN 0.446 nan 8.230 nan 0.000 0.435 26 N N -0.768 117.913 118.700 -0.031 0.000 2.188 26 N HA -0.196 4.544 4.740 -0.000 0.000 0.184 26 N C 1.887 177.391 175.510 -0.009 0.000 1.018 26 N CA 0.609 53.647 53.050 -0.020 0.000 0.858 26 N CB 0.015 38.487 38.487 -0.024 0.000 0.989 26 N HN 0.316 nan 8.380 nan 0.000 0.426 27 Q N 0.570 120.374 119.800 0.006 0.000 1.993 27 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 27 Q C 2.078 178.097 176.000 0.031 0.000 0.984 27 Q CA 1.206 57.028 55.803 0.031 0.000 0.837 27 Q CB -0.155 28.625 28.738 0.070 0.000 0.902 27 Q HN 0.295 nan 8.270 nan 0.000 0.423 28 L N 1.468 122.719 121.223 0.047 0.000 2.013 28 L HA -0.240 4.099 4.340 -0.000 0.000 0.212 28 L C 2.262 179.100 176.870 -0.052 0.000 1.073 28 L CA 2.098 56.945 54.840 0.011 0.000 0.753 28 L CB -0.648 41.410 42.059 -0.001 0.000 0.890 28 L HN 0.317 nan 8.230 nan 0.000 0.432 29 E N -0.762 119.383 120.200 -0.091 0.000 2.070 29 E HA -0.288 4.062 4.350 -0.000 0.000 0.197 29 E C 2.128 178.739 176.600 0.017 0.000 1.004 29 E CA 1.647 58.002 56.400 -0.076 0.000 0.805 29 E CB -0.129 29.525 29.700 -0.076 0.000 0.744 29 E HN 0.574 nan 8.360 nan 0.000 0.451 30 E N -0.376 119.824 120.200 -0.001 0.000 2.106 30 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 30 E C 1.878 178.462 176.600 -0.026 0.000 0.984 30 E CA 0.828 57.223 56.400 -0.009 0.000 0.806 30 E CB -0.021 29.674 29.700 -0.010 0.000 0.750 30 E HN 0.285 nan 8.360 nan 0.000 0.458 31 A N 0.431 123.242 122.820 -0.017 0.000 1.969 31 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 31 A C 1.912 179.447 177.584 -0.081 0.000 1.169 31 A CA 0.891 52.901 52.037 -0.045 0.000 0.635 31 A CB -0.632 18.353 19.000 -0.025 0.000 0.810 31 A HN 0.355 nan 8.150 nan 0.000 0.445 32 F N 0.579 120.410 119.950 -0.198 0.000 2.163 32 F HA -0.086 4.441 4.527 -0.000 0.000 0.297 32 F C 2.137 177.806 175.800 -0.218 0.000 1.094 32 F CA 1.663 59.513 58.000 -0.249 0.000 1.290 32 F CB -0.304 38.532 39.000 -0.273 0.000 1.017 32 F HN 0.012 nan 8.300 nan 0.000 0.483 33 V N 0.971 120.738 119.914 -0.245 0.000 2.343 33 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 33 V C 2.646 178.563 176.094 -0.295 0.000 1.051 33 V CA 2.239 64.356 62.300 -0.304 0.000 1.036 33 V CB -0.760 30.994 31.823 -0.116 0.000 0.654 33 V HN 0.288 nan 8.190 nan 0.000 0.451 34 R N -0.201 120.166 120.500 -0.221 0.000 2.062 34 R HA -0.133 4.207 4.340 -0.000 0.000 0.231 34 R C 2.436 178.582 176.300 -0.255 0.000 1.136 34 R CA 1.545 57.534 56.100 -0.186 0.000 0.948 34 R CB -0.534 29.690 30.300 -0.127 0.000 0.845 34 R HN 0.496 nan 8.270 nan 0.000 0.430 35 A N 0.633 123.213 122.820 -0.400 0.000 1.873 35 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 35 A C 2.040 179.330 177.584 -0.489 0.000 1.193 35 A CA 1.751 53.381 52.037 -0.679 0.000 0.629 35 A CB -0.701 17.535 19.000 -1.275 0.000 0.826 35 A HN 0.339 nan 8.150 nan 0.000 0.447 36 Q N -0.782 118.711 119.800 -0.513 0.000 2.297 36 Q HA -0.099 4.241 4.340 -0.000 0.000 0.208 36 Q C 1.831 177.733 176.000 -0.163 0.000 0.981 36 Q CA 1.872 57.467 55.803 -0.347 0.000 0.876 36 Q CB -0.220 28.148 28.738 -0.616 0.000 0.921 36 Q HN 0.721 nan 8.270 nan 0.000 0.446 37 K N -0.551 119.756 120.400 -0.155 0.000 2.354 37 K HA 0.012 4.332 4.320 -0.000 0.000 0.194 37 K C -0.365 176.219 176.600 -0.027 0.000 1.045 37 K CA 0.043 56.283 56.287 -0.079 0.000 1.026 37 K CB 0.542 32.989 32.500 -0.088 0.000 0.866 37 K HN 0.013 nan 8.250 nan 0.000 0.530 38 D N 1.518 121.910 120.400 -0.014 0.000 2.352 38 D HA 0.032 4.672 4.640 -0.000 0.000 0.245 38 D C -1.647 174.720 176.300 0.111 0.000 1.224 38 D CA -2.299 51.730 54.000 0.049 0.000 0.879 38 D CB 1.507 42.346 40.800 0.066 0.000 1.057 38 D HN 0.020 nan 8.370 nan 0.000 0.491 39 P HA -0.149 nan 4.420 nan 0.000 0.220 39 P C 1.048 178.399 177.300 0.086 0.000 1.148 39 P CA 0.620 63.766 63.100 0.077 0.000 0.803 39 P CB 0.660 32.387 31.700 0.045 0.000 0.782 40 E N -0.845 119.407 120.200 0.088 0.000 2.152 40 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 40 E C 1.812 178.468 176.600 0.093 0.000 0.983 40 E CA 0.560 57.003 56.400 0.072 0.000 0.818 40 E CB -0.605 29.131 29.700 0.060 0.000 0.758 40 E HN 0.225 nan 8.360 nan 0.000 0.467 41 F N 1.513 121.472 119.950 0.015 0.000 2.128 41 F HA -0.184 4.343 4.527 -0.000 0.000 0.295 41 F C 2.454 178.293 175.800 0.065 0.000 1.100 41 F CA 1.299 59.310 58.000 0.018 0.000 1.260 41 F CB -0.055 38.944 39.000 -0.001 0.000 1.009 41 F HN -0.033 nan 8.300 nan 0.000 0.476 42 Q N 0.811 120.778 119.800 0.277 0.000 2.061 42 Q HA -0.154 4.185 4.340 -0.000 0.000 0.204 42 Q C 2.321 178.368 176.000 0.078 0.000 0.984 42 Q CA 2.153 58.091 55.803 0.225 0.000 0.846 42 Q CB -0.936 27.926 28.738 0.207 0.000 0.902 42 Q HN 0.516 nan 8.270 nan 0.000 0.421 43 A N -0.229 122.613 122.820 0.037 0.000 1.930 43 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 43 A C 2.029 179.587 177.584 -0.042 0.000 1.175 43 A CA 1.581 53.617 52.037 -0.002 0.000 0.627 43 A CB -0.505 18.497 19.000 0.003 0.000 0.815 43 A HN 0.467 nan 8.150 nan 0.000 0.443 44 Q N -1.855 117.896 119.800 -0.082 0.000 2.046 44 Q HA -0.142 4.197 4.340 -0.000 0.000 0.200 44 Q C 1.899 177.829 176.000 -0.117 0.000 0.975 44 Q CA 1.453 57.182 55.803 -0.124 0.000 0.836 44 Q CB -0.234 28.392 28.738 -0.186 0.000 0.896 44 Q HN 0.636 nan 8.270 nan 0.000 0.428 45 F N 0.933 120.640 119.950 -0.404 0.000 2.126 45 F HA -0.162 4.365 4.527 0.000 0.000 0.299 45 F C 2.030 177.716 175.800 -0.189 0.000 1.096 45 F CA 1.342 59.113 58.000 -0.381 0.000 1.255 45 F CB -0.876 37.842 39.000 -0.470 0.000 0.997 45 F HN 0.101 nan 8.300 nan 0.000 0.479 46 A N -0.135 122.591 122.820 -0.158 0.000 1.883 46 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 46 A C 2.008 179.506 177.584 -0.143 0.000 1.186 46 A CA 2.113 54.031 52.037 -0.198 0.000 0.624 46 A CB -1.397 17.545 19.000 -0.096 0.000 0.822 46 A HN 0.482 nan 8.150 nan 0.000 0.444 47 D N -0.975 119.371 120.400 -0.090 0.000 2.123 47 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 47 D C 1.699 177.971 176.300 -0.046 0.000 0.992 47 D CA 1.173 55.137 54.000 -0.059 0.000 0.833 47 D CB -0.121 40.650 40.800 -0.048 0.000 0.954 47 D HN 0.200 nan 8.370 nan 0.000 0.455 48 L N 0.095 121.286 121.223 -0.054 0.000 2.083 48 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 48 L C 2.120 179.007 176.870 0.029 0.000 1.083 48 L CA 1.006 55.840 54.840 -0.010 0.000 0.752 48 L CB -0.739 41.303 42.059 -0.029 0.000 0.899 48 L HN 0.254 nan 8.230 nan 0.000 0.433 49 L N -0.853 120.314 121.223 -0.094 0.000 2.027 49 L HA -0.183 4.157 4.340 -0.000 0.000 0.206 49 L C 2.452 179.291 176.870 -0.052 0.000 1.074 49 L CA 1.605 56.378 54.840 -0.111 0.000 0.745 49 L CB -1.090 40.793 42.059 -0.293 0.000 0.898 49 L HN 0.249 nan 8.230 nan 0.000 0.433 50 K N -0.225 120.139 120.400 -0.060 0.000 1.980 50 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 50 K C 1.755 178.344 176.600 -0.018 0.000 1.043 50 K CA 1.745 58.008 56.287 -0.040 0.000 0.938 50 K CB -0.050 32.423 32.500 -0.045 0.000 0.724 50 K HN 0.335 nan 8.250 nan 0.000 0.438 51 N N -1.306 117.394 118.700 -0.001 0.000 2.457 51 N HA -0.101 4.639 4.740 -0.000 0.000 0.180 51 N C 1.079 176.615 175.510 0.044 0.000 1.050 51 N CA 0.555 53.613 53.050 0.012 0.000 0.906 51 N CB 0.176 38.671 38.487 0.013 0.000 0.968 51 N HN 0.207 nan 8.380 nan 0.000 0.445 52 Y N 0.048 120.306 120.300 -0.070 0.000 2.609 52 Y HA 0.430 4.980 4.550 -0.000 0.000 0.281 52 Y C 2.006 177.859 175.900 -0.079 0.000 1.132 52 Y CA 0.254 58.302 58.100 -0.088 0.000 1.264 52 Y CB -0.033 38.388 38.460 -0.065 0.000 1.325 52 Y HN -0.035 nan 8.280 nan 0.000 0.514 53 A N -0.402 122.429 122.820 0.018 0.000 2.030 53 A HA 0.386 4.706 4.320 -0.000 0.000 0.215 53 A C 1.722 179.291 177.584 -0.025 0.000 1.164 53 A CA 1.045 53.083 52.037 0.002 0.000 0.697 53 A CB -0.887 18.174 19.000 0.101 0.000 0.827 53 A HN 0.992 nan 8.150 nan 0.000 0.457 54 G N -1.370 107.408 108.800 -0.037 0.000 2.138 54 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.193 54 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.193 54 G C 0.143 175.033 174.900 -0.018 0.000 0.998 54 G CA 0.113 45.195 45.100 -0.031 0.000 0.668 54 G HN 0.554 nan 8.290 nan 0.000 0.516 55 R N 1.639 122.125 120.500 -0.022 0.000 2.543 55 R HA 0.525 4.865 4.340 -0.000 0.000 0.277 55 R C -1.695 174.589 176.300 -0.026 0.000 1.074 55 R CA -1.036 55.048 56.100 -0.027 0.000 1.076 55 R CB 0.568 30.835 30.300 -0.055 0.000 0.993 55 R HN 0.224 nan 8.270 nan 0.000 0.459 56 P HA 0.134 nan 4.420 nan 0.000 0.281 56 P C -0.938 176.364 177.300 0.004 0.000 1.249 56 P CA -0.508 62.587 63.100 -0.007 0.000 0.810 56 P CB 1.278 32.975 31.700 -0.005 0.000 1.008 57 T N -0.908 113.655 114.554 0.015 0.000 2.882 57 T HA 0.557 4.907 4.350 -0.000 0.000 0.287 57 T C 0.578 175.296 174.700 0.031 0.000 1.014 57 T CA -0.721 61.393 62.100 0.024 0.000 1.049 57 T CB 0.506 69.395 68.868 0.036 0.000 1.001 57 T HN 0.540 nan 8.240 nan 0.000 0.525 58 A N 1.167 124.007 122.820 0.034 0.000 2.327 58 A HA 0.607 4.927 4.320 -0.000 0.000 0.255 58 A C -0.273 177.349 177.584 0.063 0.000 1.099 58 A CA -0.741 51.322 52.037 0.043 0.000 0.801 58 A CB -0.013 19.010 19.000 0.039 0.000 1.062 58 A HN 0.928 nan 8.150 nan 0.000 0.496 59 L N 0.773 122.046 121.223 0.084 0.000 2.377 59 L HA 0.460 4.800 4.340 -0.000 0.000 0.270 59 L C -0.415 176.575 176.870 0.200 0.000 0.991 59 L CA 0.243 55.163 54.840 0.132 0.000 0.851 59 L CB 1.646 43.763 42.059 0.096 0.000 1.218 59 L HN 0.619 nan 8.230 nan 0.000 0.420 60 T N 4.072 118.727 114.554 0.168 0.000 2.767 60 T HA 0.277 4.627 4.350 -0.000 0.000 0.288 60 T C -0.127 174.580 174.700 0.012 0.000 0.963 60 T CA -0.461 61.697 62.100 0.097 0.000 1.019 60 T CB 0.971 69.861 68.868 0.035 0.000 0.923 60 T HN 0.372 nan 8.240 nan 0.000 0.468 61 K N 2.094 122.395 120.400 -0.166 0.000 2.339 61 K HA 0.231 4.550 4.320 -0.000 0.000 0.286 61 K C -0.701 175.733 176.600 -0.278 0.000 1.050 61 K CA -0.439 55.521 56.287 -0.546 0.000 0.956 61 K CB 0.345 32.449 32.500 -0.660 0.000 0.990 61 K HN 0.648 nan 8.250 nan 0.000 0.475 62 C N 4.911 124.059 119.300 -0.253 0.000 2.135 62 C HA 0.178 4.638 4.460 -0.000 0.000 0.345 62 C C 1.590 176.498 174.990 -0.137 0.000 1.067 62 C CA -0.560 58.374 59.018 -0.141 0.000 1.517 62 C CB -0.330 27.353 27.740 -0.095 0.000 1.923 62 C HN 0.933 nan 8.230 nan 0.000 0.466 63 Q N 1.662 121.391 119.800 -0.118 0.000 2.062 63 Q HA -0.108 4.232 4.340 -0.000 0.000 0.196 63 Q C 1.817 177.776 176.000 -0.067 0.000 0.967 63 Q CA 1.649 57.395 55.803 -0.095 0.000 0.832 63 Q CB 0.143 28.833 28.738 -0.079 0.000 0.899 63 Q HN 0.781 nan 8.270 nan 0.000 0.442 64 N N 0.209 118.882 118.700 -0.045 0.000 2.069 64 N HA -0.160 4.580 4.740 -0.000 0.000 0.191 64 N C 1.684 177.152 175.510 -0.070 0.000 1.031 64 N CA 1.098 54.134 53.050 -0.023 0.000 0.852 64 N CB -0.050 38.460 38.487 0.038 0.000 1.018 64 N HN 0.164 nan 8.380 nan 0.000 0.423 65 I N 0.446 120.969 120.570 -0.078 0.000 2.361 65 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 65 I C 1.543 177.584 176.117 -0.126 0.000 1.133 65 I CA 1.104 62.327 61.300 -0.129 0.000 1.413 65 I CB -0.197 37.752 38.000 -0.084 0.000 1.073 65 I HN 0.359 nan 8.210 nan 0.000 0.424 66 T N -1.810 112.686 114.554 -0.097 0.000 3.186 66 T HA 0.450 4.800 4.350 -0.000 0.000 0.257 66 T C 0.556 175.211 174.700 -0.074 0.000 1.029 66 T CA -0.285 61.764 62.100 -0.084 0.000 0.916 66 T CB -0.175 68.648 68.868 -0.075 0.000 1.041 66 T HN 0.172 nan 8.240 nan 0.000 0.562 67 A N 0.536 123.310 122.820 -0.077 0.000 2.488 67 A HA 0.564 4.884 4.320 -0.000 0.000 0.249 67 A C 1.663 179.215 177.584 -0.055 0.000 1.083 67 A CA 0.244 52.246 52.037 -0.059 0.000 0.768 67 A CB -0.958 18.011 19.000 -0.052 0.000 1.017 67 A HN 1.504 nan 8.150 nan 0.000 0.496 68 G N 1.450 110.225 108.800 -0.042 0.000 2.157 68 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.248 68 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.248 68 G C 0.477 175.355 174.900 -0.036 0.000 0.979 68 G CA 1.176 46.254 45.100 -0.036 0.000 0.650 68 G HN 2.285 nan 8.290 nan 0.000 0.529 69 T N -3.944 110.587 114.554 -0.040 0.000 2.858 69 T HA 0.724 5.074 4.350 -0.000 0.000 0.285 69 T C 0.498 175.178 174.700 -0.032 0.000 1.052 69 T CA -0.502 61.576 62.100 -0.037 0.000 1.009 69 T CB 2.006 70.847 68.868 -0.045 0.000 1.241 69 T HN 0.090 nan 8.240 nan 0.000 0.542 70 R N -0.189 120.293 120.500 -0.029 0.000 2.507 70 R HA 0.289 4.629 4.340 -0.000 0.000 0.298 70 R C -0.231 176.056 176.300 -0.021 0.000 0.999 70 R CA -0.166 55.921 56.100 -0.022 0.000 1.082 70 R CB 0.146 30.435 30.300 -0.018 0.000 1.246 70 R HN 0.647 nan 8.270 nan 0.000 0.553 71 T N 0.181 114.718 114.554 -0.028 0.000 2.875 71 T HA 0.238 4.587 4.350 -0.000 0.000 0.284 71 T C -0.114 174.571 174.700 -0.025 0.000 0.995 71 T CA 0.065 62.150 62.100 -0.025 0.000 1.060 71 T CB 1.921 70.768 68.868 -0.035 0.000 0.967 71 T HN -0.106 nan 8.240 nan 0.000 0.476 72 T N 3.829 118.380 114.554 -0.004 0.000 2.809 72 T HA 0.485 4.835 4.350 -0.000 0.000 0.296 72 T C -0.830 173.883 174.700 0.021 0.000 1.015 72 T CA -0.549 61.547 62.100 -0.007 0.000 0.954 72 T CB 0.627 69.526 68.868 0.053 0.000 0.950 72 T HN 0.274 nan 8.240 nan 0.000 0.450 73 L N 4.496 125.688 121.223 -0.052 0.000 2.317 73 L HA 0.697 5.037 4.340 -0.000 0.000 0.281 73 L C -1.629 175.186 176.870 -0.092 0.000 1.024 73 L CA -0.632 54.200 54.840 -0.013 0.000 0.810 73 L CB 0.769 42.807 42.059 -0.034 0.000 1.240 73 L HN 0.577 nan 8.230 nan 0.000 0.427 74 Y N 4.240 124.536 120.300 -0.007 0.000 2.536 74 Y HA 0.696 5.246 4.550 -0.000 0.000 0.347 74 Y C -0.787 175.117 175.900 0.006 0.000 1.000 74 Y CA -0.715 57.386 58.100 0.002 0.000 1.051 74 Y CB 2.115 40.580 38.460 0.007 0.000 1.259 74 Y HN 0.379 nan 8.280 nan 0.000 0.468 75 L N 2.629 123.956 121.223 0.174 0.000 2.385 75 L HA 0.486 4.826 4.340 -0.000 0.000 0.273 75 L C -0.814 176.120 176.870 0.106 0.000 0.990 75 L CA -1.282 53.621 54.840 0.106 0.000 0.821 75 L CB 1.843 43.936 42.059 0.056 0.000 1.279 75 L HN 0.351 nan 8.230 nan 0.000 0.412 76 K N 2.107 122.560 120.400 0.089 0.000 2.349 76 K HA 0.123 4.443 4.320 -0.000 0.000 0.289 76 K C 0.241 176.879 176.600 0.064 0.000 1.064 76 K CA -0.133 56.202 56.287 0.080 0.000 0.947 76 K CB 0.399 32.947 32.500 0.080 0.000 1.007 76 K HN 0.237 nan 8.250 nan 0.000 0.478 77 R N 2.967 123.503 120.500 0.060 0.000 4.860 77 R HA 0.027 4.367 4.340 -0.000 0.000 0.191 77 R C 0.182 176.511 176.300 0.049 0.000 1.936 77 R CA 0.180 56.308 56.100 0.048 0.000 1.609 77 R CB -0.428 29.896 30.300 0.041 0.000 1.392 77 R HN 0.571 nan 8.270 nan 0.000 0.844 78 E N 0.533 120.768 120.200 0.059 0.000 2.347 78 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 78 E C 0.819 177.461 176.600 0.070 0.000 1.008 78 E CA 1.036 57.482 56.400 0.076 0.000 0.852 78 E CB 0.049 29.809 29.700 0.100 0.000 0.783 78 E HN 0.500 nan 8.360 nan 0.000 0.505 79 D N -0.624 119.808 120.400 0.053 0.000 2.371 79 D HA -0.150 4.490 4.640 -0.000 0.000 0.221 79 D C 1.180 177.496 176.300 0.027 0.000 0.986 79 D CA 0.292 54.316 54.000 0.041 0.000 0.899 79 D CB 0.104 40.920 40.800 0.028 0.000 0.902 79 D HN 0.181 nan 8.370 nan 0.000 0.530 80 L N 0.407 121.647 121.223 0.028 0.000 2.607 80 L HA 0.271 4.611 4.340 -0.000 0.000 0.228 80 L C 0.892 177.776 176.870 0.023 0.000 1.123 80 L CA -0.102 54.750 54.840 0.020 0.000 0.890 80 L CB -0.234 41.835 42.059 0.017 0.000 1.103 80 L HN 0.092 nan 8.230 nan 0.000 0.468 81 L N -0.158 121.083 121.223 0.031 0.000 2.439 81 L HA 0.009 4.349 4.340 -0.000 0.000 0.269 81 L C 0.716 177.608 176.870 0.037 0.000 1.179 81 L CA -0.044 54.817 54.840 0.036 0.000 0.828 81 L CB 0.437 42.521 42.059 0.042 0.000 1.106 81 L HN 0.225 nan 8.230 nan 0.000 0.467 82 H N 2.911 121.939 119.070 -0.070 0.000 3.107 82 H HA 0.020 4.576 4.556 -0.000 0.000 0.301 82 H C 0.854 176.145 175.328 -0.061 0.000 0.981 82 H CA 0.971 56.954 56.048 -0.109 0.000 1.443 82 H CB 0.484 30.104 29.762 -0.236 0.000 1.479 82 H HN 0.849 nan 8.280 nan 0.000 0.564 83 G N 2.827 111.399 108.800 -0.379 0.000 2.253 83 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.209 83 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.209 83 G C 1.012 175.831 174.900 -0.136 0.000 0.997 83 G CA 0.349 45.249 45.100 -0.333 0.000 0.640 83 G HN 1.579 nan 8.290 nan 0.000 0.496 84 G N -0.826 107.930 108.800 -0.073 0.000 2.176 84 G HA2 0.352 4.312 3.960 -0.000 0.000 0.253 84 G HA3 0.352 4.312 3.960 -0.000 0.000 0.253 84 G C 0.599 175.503 174.900 0.007 0.000 0.979 84 G CA 1.195 46.282 45.100 -0.021 0.000 0.641 84 G HN 2.509 nan 8.290 nan 0.000 0.530 85 A N -0.980 121.837 122.820 -0.005 0.000 2.609 85 A HA 0.733 5.053 4.320 -0.000 0.000 0.291 85 A C 0.866 178.457 177.584 0.011 0.000 1.096 85 A CA 0.559 52.618 52.037 0.037 0.000 0.684 85 A CB 0.181 19.181 19.000 0.000 0.000 1.282 85 A HN 1.078 nan 8.150 nan 0.000 0.412 86 H N 0.402 119.489 119.070 0.029 0.000 2.456 86 H HA -0.067 4.489 4.556 -0.000 0.000 0.296 86 H C 1.117 176.481 175.328 0.059 0.000 1.079 86 H CA 1.782 57.856 56.048 0.042 0.000 1.322 86 H CB -0.228 29.557 29.762 0.039 0.000 1.388 86 H HN 0.702 nan 8.280 nan 0.000 0.538 87 K N 0.321 120.274 120.400 -0.744 0.000 2.228 87 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 87 K C 2.059 178.598 176.600 -0.101 0.000 1.045 87 K CA 1.822 57.850 56.287 -0.432 0.000 0.931 87 K CB 0.028 32.333 32.500 -0.325 0.000 0.727 87 K HN 0.331 nan 8.250 nan 0.000 0.458 88 T N 1.093 115.610 114.554 -0.062 0.000 2.788 88 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 88 T C 1.381 176.137 174.700 0.094 0.000 1.044 88 T CA 1.163 63.277 62.100 0.022 0.000 1.139 88 T CB -0.201 68.680 68.868 0.022 0.000 0.867 88 T HN 0.285 nan 8.240 nan 0.000 0.454 89 N N 1.304 120.068 118.700 0.107 0.000 2.043 89 N HA -0.130 4.610 4.740 -0.000 0.000 0.193 89 N C 1.975 177.645 175.510 0.268 0.000 1.037 89 N CA 0.979 54.128 53.050 0.166 0.000 0.851 89 N CB -0.501 38.083 38.487 0.162 0.000 1.027 89 N HN 0.351 nan 8.380 nan 0.000 0.422 90 Q N 1.170 121.114 119.800 0.240 0.000 1.985 90 Q HA -0.129 4.211 4.340 -0.000 0.000 0.207 90 Q C 2.196 178.318 176.000 0.204 0.000 0.996 90 Q CA 2.034 58.002 55.803 0.274 0.000 0.851 90 Q CB -0.402 28.459 28.738 0.205 0.000 0.921 90 Q HN 0.369 nan 8.270 nan 0.000 0.418 91 V N -1.244 118.760 119.914 0.148 0.000 2.568 91 V HA -0.220 3.900 4.120 -0.000 0.000 0.253 91 V C 2.425 178.551 176.094 0.053 0.000 1.072 91 V CA 1.465 63.826 62.300 0.102 0.000 1.084 91 V CB -0.885 30.963 31.823 0.043 0.000 0.676 91 V HN 0.217 nan 8.190 nan 0.000 0.469 92 L N 1.135 122.400 121.223 0.070 0.000 2.044 92 L HA 0.089 4.429 4.340 -0.000 0.000 0.205 92 L C 2.906 179.685 176.870 -0.151 0.000 1.075 92 L CA 1.687 56.548 54.840 0.035 0.000 0.747 92 L CB -1.250 40.910 42.059 0.169 0.000 0.903 92 L HN 0.465 nan 8.230 nan 0.000 0.435 93 G N -1.145 107.410 108.800 -0.409 0.000 2.421 93 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 93 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 93 G C 1.507 176.138 174.900 -0.448 0.000 1.171 93 G CA 0.296 44.626 45.100 -1.284 0.000 0.775 93 G HN 0.319 nan 8.290 nan 0.000 0.543 94 Q N -0.052 119.728 119.800 -0.034 0.000 2.124 94 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 94 Q C 3.012 179.019 176.000 0.013 0.000 0.977 94 Q CA 1.198 57.096 55.803 0.160 0.000 0.850 94 Q CB -0.226 28.665 28.738 0.254 0.000 0.901 94 Q HN 0.489 nan 8.270 nan 0.000 0.429 95 A N 0.633 123.446 122.820 -0.012 0.000 1.898 95 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 95 A C 1.989 179.545 177.584 -0.047 0.000 1.181 95 A CA 0.930 52.952 52.037 -0.025 0.000 0.620 95 A CB -0.588 18.395 19.000 -0.028 0.000 0.819 95 A HN 0.318 nan 8.150 nan 0.000 0.442 96 L N -1.147 120.033 121.223 -0.071 0.000 2.201 96 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 96 L C 2.441 179.395 176.870 0.141 0.000 1.105 96 L CA 0.489 55.316 54.840 -0.022 0.000 0.775 96 L CB -0.388 41.548 42.059 -0.205 0.000 0.913 96 L HN 0.328 nan 8.230 nan 0.000 0.440 97 L N -0.166 121.122 121.223 0.108 0.000 2.044 97 L HA -0.075 4.264 4.340 -0.000 0.000 0.205 97 L C 2.731 179.548 176.870 -0.088 0.000 1.075 97 L CA 1.927 56.794 54.840 0.045 0.000 0.747 97 L CB -0.894 41.182 42.059 0.029 0.000 0.903 97 L HN 0.133 nan 8.230 nan 0.000 0.435 98 A N -0.984 121.709 122.820 -0.212 0.000 1.883 98 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 98 A C 2.415 179.977 177.584 -0.037 0.000 1.186 98 A CA 1.960 53.878 52.037 -0.199 0.000 0.624 98 A CB -0.512 18.397 19.000 -0.151 0.000 0.822 98 A HN 0.368 nan 8.150 nan 0.000 0.444 99 K N -1.015 119.378 120.400 -0.013 0.000 2.026 99 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 99 K C 2.383 178.999 176.600 0.028 0.000 1.048 99 K CA 1.536 57.830 56.287 0.013 0.000 0.929 99 K CB -0.185 32.319 32.500 0.007 0.000 0.713 99 K HN 0.414 nan 8.250 nan 0.000 0.439 100 R N 0.222 120.748 120.500 0.044 0.000 2.127 100 R HA -0.068 4.272 4.340 -0.000 0.000 0.238 100 R C 2.085 178.402 176.300 0.028 0.000 1.134 100 R CA 1.423 57.554 56.100 0.051 0.000 0.975 100 R CB -0.041 30.299 30.300 0.067 0.000 0.865 100 R HN 0.145 nan 8.270 nan 0.000 0.447 101 M N -1.347 118.265 119.600 0.021 0.000 2.595 101 M HA 0.082 4.562 4.480 -0.000 0.000 0.248 101 M C 0.764 177.092 176.300 0.047 0.000 1.119 101 M CA 1.055 56.375 55.300 0.034 0.000 1.079 101 M CB 0.989 33.615 32.600 0.044 0.000 1.472 101 M HN 0.456 nan 8.290 nan 0.000 0.501 102 G N 0.805 109.629 108.800 0.041 0.000 2.141 102 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.231 102 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.231 102 G C 0.049 174.982 174.900 0.055 0.000 0.984 102 G CA -0.019 45.106 45.100 0.043 0.000 0.660 102 G HN 0.385 nan 8.290 nan 0.000 0.525 103 K N 0.630 121.070 120.400 0.067 0.000 2.185 103 K HA 0.582 4.901 4.320 -0.000 0.000 0.271 103 K C 1.419 178.063 176.600 0.073 0.000 1.013 103 K CA 0.401 56.744 56.287 0.093 0.000 0.943 103 K CB 0.763 33.348 32.500 0.142 0.000 0.998 103 K HN 0.350 nan 8.250 nan 0.000 0.468 104 S N 0.912 116.658 115.700 0.078 0.000 2.733 104 S HA 0.226 4.696 4.470 -0.000 0.000 0.247 104 S C -0.099 174.542 174.600 0.067 0.000 1.043 104 S CA -0.547 57.689 58.200 0.059 0.000 1.066 104 S CB 0.301 63.528 63.200 0.045 0.000 1.045 104 S HN 0.590 nan 8.310 nan 0.000 0.586 105 E N 0.235 120.493 120.200 0.097 0.000 2.288 105 E HA 0.686 5.036 4.350 -0.000 0.000 0.268 105 E C -1.849 174.828 176.600 0.129 0.000 0.885 105 E CA -0.737 55.723 56.400 0.100 0.000 0.767 105 E CB 1.684 31.448 29.700 0.106 0.000 1.220 105 E HN 0.182 nan 8.360 nan 0.000 0.427 106 I N 3.074 123.705 120.570 0.101 0.000 2.509 106 I HA 0.391 4.561 4.170 -0.000 0.000 0.293 106 I C -0.889 175.277 176.117 0.083 0.000 1.020 106 I CA -0.286 61.076 61.300 0.103 0.000 1.088 106 I CB 1.688 39.735 38.000 0.078 0.000 1.267 106 I HN 0.441 nan 8.210 nan 0.000 0.430 107 I N 5.314 125.938 120.570 0.090 0.000 2.404 107 I HA 0.779 4.949 4.170 -0.000 0.000 0.293 107 I C -0.206 176.038 176.117 0.211 0.000 0.992 107 I CA -0.516 60.876 61.300 0.153 0.000 1.149 107 I CB 1.681 39.781 38.000 0.167 0.000 1.315 107 I HN 0.638 nan 8.210 nan 0.000 0.446 108 A N 5.564 128.507 122.820 0.204 0.000 2.454 108 A HA 0.679 4.999 4.320 -0.000 0.000 0.302 108 A C -1.050 176.711 177.584 0.293 0.000 1.079 108 A CA -0.565 51.601 52.037 0.215 0.000 0.731 108 A CB 2.053 21.084 19.000 0.052 0.000 1.299 108 A HN 0.713 nan 8.150 nan 0.000 0.413 109 E N 0.698 121.093 120.200 0.326 0.000 2.199 109 E HA 0.624 4.974 4.350 -0.000 0.000 0.269 109 E C -1.434 175.302 176.600 0.226 0.000 0.899 109 E CA -0.220 56.343 56.400 0.271 0.000 0.772 109 E CB 1.766 31.635 29.700 0.281 0.000 1.155 109 E HN 0.577 nan 8.360 nan 0.000 0.408 110 T N 2.082 116.722 114.554 0.143 0.000 2.982 110 T HA 0.528 4.878 4.350 -0.000 0.000 0.321 110 T C -0.004 174.733 174.700 0.061 0.000 1.229 110 T CA 0.111 62.275 62.100 0.106 0.000 1.044 110 T CB 1.371 70.287 68.868 0.079 0.000 1.184 110 T HN 0.570 nan 8.240 nan 0.000 0.477 111 G N 1.592 110.420 108.800 0.048 0.000 2.651 111 G HA2 0.445 4.405 3.960 -0.000 0.000 0.226 111 G HA3 0.445 4.405 3.960 -0.000 0.000 0.226 111 G C 1.643 176.552 174.900 0.015 0.000 1.542 111 G CA 0.601 45.720 45.100 0.030 0.000 0.868 111 G HN 0.910 nan 8.290 nan 0.000 0.588 112 A N -0.653 122.176 122.820 0.015 0.000 2.067 112 A HA 0.394 4.714 4.320 -0.000 0.000 0.219 112 A C 2.049 179.631 177.584 -0.003 0.000 1.158 112 A CA 1.995 54.035 52.037 0.005 0.000 0.661 112 A CB -0.529 18.477 19.000 0.009 0.000 0.801 112 A HN 1.902 nan 8.150 nan 0.000 0.452 113 G N -2.103 106.700 108.800 0.005 0.000 2.352 113 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.204 113 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.204 113 G C 1.064 175.960 174.900 -0.008 0.000 1.004 113 G CA 0.822 45.917 45.100 -0.009 0.000 0.648 113 G HN 0.363 nan 8.290 nan 0.000 0.491 114 Q N 0.450 120.253 119.800 0.004 0.000 2.045 114 Q HA -0.121 4.219 4.340 -0.000 0.000 0.206 114 Q C 2.021 178.016 176.000 -0.008 0.000 0.991 114 Q CA 2.866 58.666 55.803 -0.006 0.000 0.851 114 Q CB -0.660 28.080 28.738 0.003 0.000 0.911 114 Q HN 0.786 nan 8.270 nan 0.000 0.418 115 H N -1.136 117.899 119.070 -0.059 0.000 2.387 115 H HA -0.006 4.549 4.556 -0.000 0.000 0.299 115 H C 1.670 176.970 175.328 -0.047 0.000 1.090 115 H CA 1.845 57.853 56.048 -0.066 0.000 1.332 115 H CB -0.510 29.210 29.762 -0.069 0.000 1.386 115 H HN 0.355 nan 8.280 nan 0.000 0.516 116 G N -0.320 108.425 108.800 -0.092 0.000 2.421 116 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 116 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 116 G C 1.862 176.683 174.900 -0.131 0.000 1.171 116 G CA 1.183 46.214 45.100 -0.115 0.000 0.775 116 G HN 0.380 nan 8.290 nan 0.000 0.543 117 V N 1.492 121.346 119.914 -0.099 0.000 2.343 117 V HA -0.110 4.010 4.120 -0.000 0.000 0.247 117 V C 3.323 179.352 176.094 -0.108 0.000 1.051 117 V CA 2.033 64.283 62.300 -0.083 0.000 1.036 117 V CB -0.807 30.976 31.823 -0.066 0.000 0.654 117 V HN 0.481 nan 8.190 nan 0.000 0.451 118 A N -0.451 122.281 122.820 -0.147 0.000 1.902 118 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 118 A C 2.478 179.964 177.584 -0.162 0.000 1.181 118 A CA 2.208 54.159 52.037 -0.144 0.000 0.623 118 A CB -0.619 18.298 19.000 -0.138 0.000 0.818 118 A HN 0.515 nan 8.150 nan 0.000 0.443 119 S N -0.042 115.485 115.700 -0.288 0.000 2.368 119 S HA 0.006 4.476 4.470 -0.000 0.000 0.224 119 S C 2.337 176.870 174.600 -0.110 0.000 1.029 119 S CA 1.079 59.136 58.200 -0.238 0.000 0.988 119 S CB -0.492 62.503 63.200 -0.341 0.000 0.838 119 S HN 0.792 nan 8.310 nan 0.000 0.462 120 A N 2.087 124.849 122.820 -0.097 0.000 1.908 120 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 120 A C 2.215 179.792 177.584 -0.012 0.000 1.181 120 A CA 1.817 53.827 52.037 -0.045 0.000 0.627 120 A CB -0.837 18.140 19.000 -0.037 0.000 0.818 120 A HN 0.544 nan 8.150 nan 0.000 0.445 121 L N -2.024 119.198 121.223 -0.001 0.000 2.109 121 L HA 0.195 4.535 4.340 -0.000 0.000 0.207 121 L C 2.410 179.322 176.870 0.070 0.000 1.086 121 L CA 2.031 56.910 54.840 0.066 0.000 0.760 121 L CB -1.193 40.926 42.059 0.101 0.000 0.910 121 L HN 0.173 nan 8.230 nan 0.000 0.437 122 A N 0.074 122.912 122.820 0.029 0.000 1.898 122 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 122 A C 2.413 179.980 177.584 -0.027 0.000 1.181 122 A CA 1.902 53.937 52.037 -0.002 0.000 0.620 122 A CB -0.958 18.040 19.000 -0.004 0.000 0.819 122 A HN 0.557 nan 8.150 nan 0.000 0.442 123 S N 0.021 115.712 115.700 -0.015 0.000 2.383 123 S HA 0.029 4.499 4.470 -0.000 0.000 0.227 123 S C 2.289 176.882 174.600 -0.012 0.000 1.026 123 S CA 1.023 59.216 58.200 -0.011 0.000 0.981 123 S CB -0.425 62.772 63.200 -0.004 0.000 0.818 123 S HN 0.778 nan 8.310 nan 0.000 0.472 124 A N 1.571 124.390 122.820 -0.001 0.000 1.877 124 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 124 A C 2.149 179.725 177.584 -0.014 0.000 1.186 124 A CA 1.404 53.444 52.037 0.005 0.000 0.620 124 A CB -0.774 18.244 19.000 0.031 0.000 0.822 124 A HN 0.415 nan 8.150 nan 0.000 0.443 125 L N -0.419 120.781 121.223 -0.039 0.000 2.017 125 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 125 L C 1.879 178.680 176.870 -0.115 0.000 1.073 125 L CA 1.741 56.511 54.840 -0.116 0.000 0.745 125 L CB -0.253 41.627 42.059 -0.300 0.000 0.894 125 L HN 0.374 nan 8.230 nan 0.000 0.432 126 L N -0.253 120.912 121.223 -0.096 0.000 2.611 126 L HA 0.283 4.622 4.340 -0.000 0.000 0.229 126 L C 1.102 177.947 176.870 -0.042 0.000 1.137 126 L CA 0.339 55.133 54.840 -0.077 0.000 0.901 126 L CB -0.819 41.193 42.059 -0.078 0.000 1.098 126 L HN 0.515 nan 8.230 nan 0.000 0.456 127 G N 1.376 110.158 108.800 -0.030 0.000 2.298 127 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.287 127 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.287 127 G C -0.309 174.590 174.900 -0.002 0.000 1.075 127 G CA -0.016 45.076 45.100 -0.014 0.000 0.960 127 G HN 0.263 nan 8.290 nan 0.000 0.502 128 L N -1.159 120.065 121.223 0.002 0.000 2.342 128 L HA 0.600 4.940 4.340 -0.000 0.000 0.271 128 L C 0.560 177.441 176.870 0.018 0.000 1.008 128 L CA -1.138 53.712 54.840 0.016 0.000 0.818 128 L CB 1.954 44.026 42.059 0.023 0.000 1.296 128 L HN 0.047 nan 8.230 nan 0.000 0.427 129 K N 1.217 121.633 120.400 0.026 0.000 2.316 129 K HA 0.296 4.616 4.320 -0.000 0.000 0.289 129 K C -1.002 175.612 176.600 0.023 0.000 1.070 129 K CA -0.276 56.024 56.287 0.022 0.000 0.928 129 K CB 0.913 33.429 32.500 0.027 0.000 1.039 129 K HN 0.540 nan 8.250 nan 0.000 0.480 130 C N 4.680 123.984 119.300 0.008 0.000 2.319 130 C HA 0.497 4.957 4.460 -0.000 0.000 0.335 130 C C -0.374 174.602 174.990 -0.023 0.000 1.274 130 C CA -0.681 58.336 59.018 -0.001 0.000 1.806 130 C CB 0.107 27.839 27.740 -0.013 0.000 2.329 130 C HN 0.876 nan 8.230 nan 0.000 0.524 131 R N 4.721 125.202 120.500 -0.031 0.000 2.437 131 R HA 0.777 5.117 4.340 -0.000 0.000 0.310 131 R C -1.288 174.924 176.300 -0.146 0.000 0.955 131 R CA -0.349 55.687 56.100 -0.106 0.000 0.851 131 R CB 0.984 31.240 30.300 -0.073 0.000 1.161 131 R HN 0.782 nan 8.270 nan 0.000 0.446 132 I N 4.061 124.487 120.570 -0.239 0.000 2.466 132 I HA 0.283 4.453 4.170 -0.000 0.000 0.289 132 I C -1.111 174.833 176.117 -0.289 0.000 1.026 132 I CA -0.829 60.369 61.300 -0.171 0.000 1.078 132 I CB 1.804 39.757 38.000 -0.079 0.000 1.249 132 I HN 0.562 nan 8.210 nan 0.000 0.429 133 Y N 6.414 126.735 120.300 0.035 0.000 2.335 133 Y HA 0.598 5.148 4.550 -0.000 0.000 0.339 133 Y C 0.087 175.993 175.900 0.010 0.000 0.987 133 Y CA -0.387 57.726 58.100 0.021 0.000 1.140 133 Y CB 1.657 40.129 38.460 0.020 0.000 1.173 133 Y HN 0.408 nan 8.280 nan 0.000 0.486 134 M N 2.426 122.097 119.600 0.118 0.000 2.267 134 M HA 0.498 4.978 4.480 -0.000 0.000 0.289 134 M C -0.046 176.258 176.300 0.007 0.000 1.043 134 M CA -0.678 54.652 55.300 0.049 0.000 0.928 134 M CB 1.508 34.111 32.600 0.006 0.000 1.613 134 M HN 0.834 nan 8.290 nan 0.000 0.450 135 G N 2.010 110.805 108.800 -0.009 0.000 2.353 135 G HA2 0.317 4.277 3.960 -0.000 0.000 0.239 135 G HA3 0.317 4.277 3.960 -0.000 0.000 0.239 135 G C 0.842 175.677 174.900 -0.109 0.000 1.295 135 G CA 0.314 45.380 45.100 -0.056 0.000 0.884 135 G HN 1.044 nan 8.290 nan 0.000 0.537 136 A N 2.558 125.242 122.820 -0.227 0.000 1.997 136 A HA -0.157 4.163 4.320 -0.000 0.000 0.221 136 A C 2.274 179.787 177.584 -0.117 0.000 1.172 136 A CA 2.136 54.007 52.037 -0.276 0.000 0.645 136 A CB -0.290 18.363 19.000 -0.579 0.000 0.813 136 A HN 0.691 nan 8.150 nan 0.000 0.454 137 K N -0.775 119.578 120.400 -0.078 0.000 2.025 137 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 137 K C 1.411 177.991 176.600 -0.033 0.000 1.049 137 K CA 1.458 57.723 56.287 -0.036 0.000 0.933 137 K CB -0.128 32.360 32.500 -0.020 0.000 0.714 137 K HN 0.398 nan 8.250 nan 0.000 0.438 138 D N 0.133 120.511 120.400 -0.036 0.000 2.144 138 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 138 D C 1.890 178.163 176.300 -0.046 0.000 0.978 138 D CA 0.780 54.761 54.000 -0.031 0.000 0.833 138 D CB -0.115 40.673 40.800 -0.021 0.000 0.961 138 D HN -0.017 nan 8.370 nan 0.000 0.470 139 V N 1.305 121.186 119.914 -0.055 0.000 2.287 139 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 139 V C 2.505 178.558 176.094 -0.068 0.000 1.053 139 V CA 1.529 63.792 62.300 -0.062 0.000 1.027 139 V CB -0.330 31.460 31.823 -0.055 0.000 0.646 139 V HN 0.172 nan 8.190 nan 0.000 0.447 140 E N 0.084 120.256 120.200 -0.047 0.000 2.110 140 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 140 E C 2.435 179.006 176.600 -0.047 0.000 0.988 140 E CA 1.165 57.544 56.400 -0.035 0.000 0.804 140 E CB -0.110 29.582 29.700 -0.013 0.000 0.745 140 E HN 0.438 nan 8.360 nan 0.000 0.458 141 R N -0.178 120.296 120.500 -0.043 0.000 2.189 141 R HA -0.063 4.277 4.340 -0.000 0.000 0.218 141 R C 0.643 176.909 176.300 -0.056 0.000 1.074 141 R CA 0.688 56.766 56.100 -0.037 0.000 0.991 141 R CB 0.231 30.519 30.300 -0.020 0.000 0.883 141 R HN -0.073 nan 8.270 nan 0.000 0.457 142 Q N -0.914 118.834 119.800 -0.087 0.000 2.506 142 Q HA 0.202 4.542 4.340 -0.000 0.000 0.380 142 Q C 0.222 176.088 176.000 -0.224 0.000 0.867 142 Q CA -0.148 55.586 55.803 -0.115 0.000 1.093 142 Q CB 1.259 29.949 28.738 -0.080 0.000 1.388 142 Q HN 0.090 nan 8.270 nan 0.000 0.400 143 S N 0.237 115.753 115.700 -0.306 0.000 2.374 143 S HA -0.156 4.314 4.470 -0.000 0.000 0.227 143 S C -0.949 173.083 174.600 -0.946 0.000 1.037 143 S CA 1.422 59.219 58.200 -0.671 0.000 1.024 143 S CB -0.882 61.996 63.200 -0.536 0.000 0.861 143 S HN 0.456 nan 8.310 nan 0.000 0.456 144 P HA -0.046 nan 4.420 nan 0.000 0.214 144 P C 1.162 178.352 177.300 -0.183 0.000 1.163 144 P CA 1.019 63.972 63.100 -0.245 0.000 0.883 144 P CB -0.122 31.538 31.700 -0.067 0.000 0.788 145 N N -0.903 117.705 118.700 -0.154 0.000 2.223 145 N HA -0.091 4.649 4.740 -0.000 0.000 0.185 145 N C 1.698 177.153 175.510 -0.093 0.000 1.016 145 N CA 0.862 53.858 53.050 -0.090 0.000 0.863 145 N CB -1.015 37.433 38.487 -0.066 0.000 0.983 145 N HN -0.015 nan 8.380 nan 0.000 0.429 146 V N 0.848 120.650 119.914 -0.186 0.000 2.407 146 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 146 V C 1.805 177.938 176.094 0.065 0.000 1.055 146 V CA 1.230 63.464 62.300 -0.111 0.000 1.049 146 V CB -0.603 31.113 31.823 -0.179 0.000 0.662 146 V HN 0.105 nan 8.190 nan 0.000 0.455 147 F N 0.333 120.283 119.950 -0.000 0.000 2.259 147 F HA 0.017 4.544 4.527 -0.000 0.000 0.298 147 F C 2.485 178.286 175.800 0.001 0.000 1.088 147 F CA 0.792 58.792 58.000 0.001 0.000 1.358 147 F CB -1.016 37.987 39.000 0.005 0.000 1.040 147 F HN 0.035 nan 8.300 nan 0.000 0.505 148 R N -0.332 120.267 120.500 0.166 0.000 2.073 148 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 148 R C 2.309 178.646 176.300 0.061 0.000 1.134 148 R CA 1.452 57.606 56.100 0.090 0.000 0.952 148 R CB -0.355 29.970 30.300 0.041 0.000 0.850 148 R HN 0.219 nan 8.270 nan 0.000 0.433 149 M N -0.520 119.106 119.600 0.044 0.000 2.065 149 M HA -0.225 4.255 4.480 -0.000 0.000 0.259 149 M C 2.316 178.636 176.300 0.033 0.000 1.069 149 M CA 1.807 57.119 55.300 0.020 0.000 1.110 149 M CB -0.086 32.515 32.600 0.002 0.000 1.328 149 M HN 0.021 nan 8.290 nan 0.000 0.405 150 R N -0.317 120.220 120.500 0.062 0.000 2.075 150 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 150 R C 1.917 178.243 176.300 0.044 0.000 1.126 150 R CA 1.094 57.227 56.100 0.055 0.000 0.963 150 R CB -0.411 29.941 30.300 0.086 0.000 0.858 150 R HN 0.209 nan 8.270 nan 0.000 0.435 151 L N 0.048 121.305 121.223 0.057 0.000 2.265 151 L HA -0.051 4.289 4.340 -0.000 0.000 0.215 151 L C 1.587 178.479 176.870 0.036 0.000 1.117 151 L CA 1.671 56.537 54.840 0.043 0.000 0.782 151 L CB -0.144 41.949 42.059 0.057 0.000 0.914 151 L HN 0.205 nan 8.230 nan 0.000 0.441 152 M N -1.700 117.922 119.600 0.036 0.000 2.505 152 M HA 0.221 4.701 4.480 -0.000 0.000 0.230 152 M C 1.208 177.521 176.300 0.022 0.000 1.153 152 M CA 0.630 55.949 55.300 0.032 0.000 0.997 152 M CB 0.101 32.719 32.600 0.031 0.000 1.606 152 M HN 0.323 nan 8.290 nan 0.000 0.481 153 G N 0.006 108.817 108.800 0.018 0.000 2.179 153 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 153 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 153 G C 0.154 175.057 174.900 0.004 0.000 0.977 153 G CA 0.117 45.224 45.100 0.011 0.000 0.641 153 G HN 0.708 nan 8.290 nan 0.000 0.533 154 A N -0.105 122.716 122.820 0.001 0.000 2.340 154 A HA 0.675 4.995 4.320 -0.000 0.000 0.268 154 A C 0.341 177.914 177.584 -0.018 0.000 1.100 154 A CA 0.073 52.102 52.037 -0.013 0.000 0.803 154 A CB 0.593 19.579 19.000 -0.022 0.000 1.043 154 A HN 0.432 nan 8.150 nan 0.000 0.488 155 E N 1.366 121.543 120.200 -0.037 0.000 2.167 155 E HA 0.445 4.795 4.350 -0.000 0.000 0.284 155 E C -1.224 175.325 176.600 -0.085 0.000 1.016 155 E CA -0.309 56.060 56.400 -0.051 0.000 0.817 155 E CB 0.899 30.561 29.700 -0.063 0.000 1.080 155 E HN 0.400 nan 8.360 nan 0.000 0.397 156 V N 6.569 126.446 119.914 -0.060 0.000 2.394 156 V HA 0.377 4.497 4.120 -0.000 0.000 0.282 156 V C 0.028 176.075 176.094 -0.080 0.000 1.031 156 V CA -0.542 61.715 62.300 -0.071 0.000 0.881 156 V CB 1.229 33.040 31.823 -0.020 0.000 0.982 156 V HN 0.570 nan 8.190 nan 0.000 0.451 157 I N 6.649 127.139 120.570 -0.134 0.000 2.439 157 I HA 0.390 4.560 4.170 -0.000 0.000 0.283 157 I C -2.676 173.453 176.117 0.019 0.000 1.023 157 I CA -1.990 59.260 61.300 -0.083 0.000 1.100 157 I CB 2.325 40.193 38.000 -0.221 0.000 1.238 157 I HN 0.416 nan 8.210 nan 0.000 0.445 158 P HA 0.089 nan 4.420 nan 0.000 0.276 158 P C -0.544 176.761 177.300 0.008 0.000 1.243 158 P CA -0.283 62.801 63.100 -0.025 0.000 0.768 158 P CB 0.837 32.498 31.700 -0.066 0.000 0.856 159 V N 1.705 121.603 119.914 -0.026 0.000 2.350 159 V HA 0.317 4.437 4.120 -0.000 0.000 0.276 159 V C 0.563 176.605 176.094 -0.086 0.000 1.028 159 V CA -0.002 62.319 62.300 0.035 0.000 0.860 159 V CB 0.555 32.416 31.823 0.062 0.000 0.990 159 V HN 0.574 nan 8.190 nan 0.000 0.453 160 H N 2.528 121.622 119.070 0.040 0.000 2.551 160 H HA 0.194 4.750 4.556 -0.000 0.000 0.271 160 H C 1.022 176.359 175.328 0.015 0.000 0.984 160 H CA 0.505 56.568 56.048 0.025 0.000 1.164 160 H CB 0.636 30.412 29.762 0.024 0.000 1.437 160 H HN 0.803 nan 8.280 nan 0.000 0.550 161 S N 0.083 115.846 115.700 0.106 0.000 2.580 161 S HA 0.423 4.893 4.470 -0.000 0.000 0.274 161 S C 1.311 175.926 174.600 0.025 0.000 1.329 161 S CA -0.038 58.196 58.200 0.056 0.000 1.036 161 S CB 2.090 65.312 63.200 0.036 0.000 0.919 161 S HN 0.586 nan 8.310 nan 0.000 0.515 162 G N 2.288 111.097 108.800 0.014 0.000 2.565 162 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.295 162 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.295 162 G C 0.878 175.776 174.900 -0.003 0.000 1.165 162 G CA 0.783 45.881 45.100 -0.004 0.000 0.977 162 G HN 1.952 nan 8.290 nan 0.000 0.546 163 S N 0.682 116.374 115.700 -0.012 0.000 2.577 163 S HA 0.552 5.022 4.470 -0.000 0.000 0.219 163 S C 1.478 176.073 174.600 -0.008 0.000 0.962 163 S CA 1.299 59.492 58.200 -0.011 0.000 0.921 163 S CB 0.251 63.439 63.200 -0.020 0.000 0.789 163 S HN 2.583 nan 8.310 nan 0.000 0.497 164 A N 0.877 123.692 122.820 -0.009 0.000 2.560 164 A HA -0.069 4.251 4.320 -0.000 0.000 0.299 164 A C 0.763 178.329 177.584 -0.029 0.000 1.484 164 A CA 0.991 53.012 52.037 -0.027 0.000 0.749 164 A CB -2.460 16.516 19.000 -0.039 0.000 1.072 164 A HN 1.352 nan 8.150 nan 0.000 0.426 165 T N -3.933 110.610 114.554 -0.018 0.000 2.618 165 T HA 0.668 5.018 4.350 -0.000 0.000 0.286 165 T C 1.104 175.802 174.700 -0.004 0.000 1.027 165 T CA -0.180 61.914 62.100 -0.010 0.000 1.063 165 T CB 0.559 69.425 68.868 -0.004 0.000 1.440 165 T HN 0.733 nan 8.240 nan 0.000 0.505 166 L N 0.961 122.189 121.223 0.009 0.000 2.034 166 L HA -0.222 4.118 4.340 -0.000 0.000 0.217 166 L C 2.823 179.684 176.870 -0.014 0.000 1.077 166 L CA 2.189 57.040 54.840 0.018 0.000 0.769 166 L CB -0.565 41.528 42.059 0.058 0.000 0.890 166 L HN 0.827 nan 8.230 nan 0.000 0.435 167 K N -0.245 120.146 120.400 -0.016 0.000 2.034 167 K HA -0.245 4.075 4.320 -0.000 0.000 0.214 167 K C 1.628 178.204 176.600 -0.041 0.000 1.051 167 K CA 2.274 58.545 56.287 -0.026 0.000 0.931 167 K CB -0.122 32.372 32.500 -0.010 0.000 0.715 167 K HN 0.517 nan 8.250 nan 0.000 0.446 168 D N -0.392 119.991 120.400 -0.029 0.000 2.224 168 D HA -0.101 4.539 4.640 -0.000 0.000 0.205 168 D C 1.698 177.970 176.300 -0.047 0.000 0.965 168 D CA 0.971 54.953 54.000 -0.030 0.000 0.852 168 D CB 0.069 40.858 40.800 -0.017 0.000 0.947 168 D HN 0.305 nan 8.370 nan 0.000 0.494 169 A N 0.893 123.694 122.820 -0.032 0.000 1.872 169 A HA -0.130 4.190 4.320 -0.000 0.000 0.214 169 A C 2.520 180.066 177.584 -0.064 0.000 1.187 169 A CA 0.793 52.829 52.037 -0.000 0.000 0.614 169 A CB -0.906 18.126 19.000 0.053 0.000 0.826 169 A HN 0.293 nan 8.150 nan 0.000 0.442 170 C N -0.207 119.015 119.300 -0.130 0.000 2.413 170 C HA -0.152 4.308 4.460 -0.000 0.000 0.277 170 C C 2.649 177.506 174.990 -0.222 0.000 1.265 170 C CA 1.325 60.179 59.018 -0.273 0.000 1.752 170 C CB -1.919 25.357 27.740 -0.773 0.000 1.998 170 C HN 0.722 nan 8.230 nan 0.000 0.489 171 N N 0.385 118.988 118.700 -0.162 0.000 2.062 171 N HA -0.172 4.568 4.740 -0.000 0.000 0.191 171 N C 1.722 177.135 175.510 -0.161 0.000 1.042 171 N CA 1.147 54.140 53.050 -0.096 0.000 0.845 171 N CB -0.243 38.225 38.487 -0.031 0.000 1.024 171 N HN 0.427 nan 8.380 nan 0.000 0.424 172 E N 0.903 120.956 120.200 -0.245 0.000 2.160 172 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 172 E C 1.749 177.937 176.600 -0.687 0.000 0.991 172 E CA 1.062 57.193 56.400 -0.449 0.000 0.810 172 E CB -0.156 29.209 29.700 -0.559 0.000 0.742 172 E HN 0.391 nan 8.360 nan 0.000 0.466 173 A N -0.070 122.406 122.820 -0.573 0.000 1.898 173 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 173 A C 2.195 179.559 177.584 -0.367 0.000 1.181 173 A CA 1.130 52.891 52.037 -0.459 0.000 0.620 173 A CB -0.541 18.271 19.000 -0.314 0.000 0.819 173 A HN 0.302 nan 8.150 nan 0.000 0.442 174 L N -1.428 119.632 121.223 -0.273 0.000 2.109 174 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 174 L C 2.833 179.708 176.870 0.008 0.000 1.086 174 L CA 1.102 55.898 54.840 -0.074 0.000 0.760 174 L CB -0.409 41.663 42.059 0.022 0.000 0.910 174 L HN 0.359 nan 8.230 nan 0.000 0.437 175 R N -0.033 120.432 120.500 -0.059 0.000 2.080 175 R HA -0.210 4.130 4.340 -0.000 0.000 0.236 175 R C 2.130 178.438 176.300 0.013 0.000 1.137 175 R CA 1.941 58.024 56.100 -0.029 0.000 0.943 175 R CB -0.338 29.916 30.300 -0.076 0.000 0.846 175 R HN 0.290 nan 8.270 nan 0.000 0.431 176 D N -0.319 120.068 120.400 -0.023 0.000 2.092 176 D HA -0.225 4.415 4.640 -0.000 0.000 0.193 176 D C 1.621 178.046 176.300 0.208 0.000 0.994 176 D CA 1.060 55.112 54.000 0.087 0.000 0.828 176 D CB -0.259 40.616 40.800 0.124 0.000 0.963 176 D HN 0.218 nan 8.370 nan 0.000 0.450 177 W N 1.756 123.041 121.300 -0.024 0.000 2.350 177 W HA -0.148 4.512 4.660 0.000 0.000 0.289 177 W C 2.678 179.300 176.519 0.172 0.000 1.215 177 W CA 2.397 59.773 57.345 0.051 0.000 1.236 177 W CB -0.852 28.579 29.460 -0.048 0.000 1.130 177 W HN 0.127 nan 8.180 nan 0.000 0.541 178 S N -1.445 114.354 115.700 0.165 0.000 2.474 178 S HA -0.003 4.467 4.470 -0.000 0.000 0.235 178 S C 1.881 176.617 174.600 0.225 0.000 0.997 178 S CA 1.265 59.517 58.200 0.087 0.000 0.949 178 S CB -0.631 62.590 63.200 0.035 0.000 0.766 178 S HN 0.217 nan 8.310 nan 0.000 0.517 179 G N 0.505 109.409 108.800 0.172 0.000 2.944 179 G HA2 0.242 4.202 3.960 -0.000 0.000 0.220 179 G HA3 0.242 4.202 3.960 -0.000 0.000 0.220 179 G C 1.137 176.028 174.900 -0.015 0.000 1.100 179 G CA 0.392 45.547 45.100 0.092 0.000 0.780 179 G HN 0.710 nan 8.290 nan 0.000 0.539 180 S N -0.120 115.611 115.700 0.051 0.000 2.666 180 S HA 0.075 4.545 4.470 -0.000 0.000 0.239 180 S C 1.807 176.411 174.600 0.007 0.000 1.031 180 S CA 0.079 58.285 58.200 0.010 0.000 1.015 180 S CB -0.657 62.628 63.200 0.142 0.000 0.981 180 S HN 0.508 nan 8.310 nan 0.000 0.547 181 Y N 1.677 122.010 120.300 0.054 0.000 2.405 181 Y HA -0.044 4.506 4.550 -0.000 0.000 0.282 181 Y C 1.747 177.714 175.900 0.112 0.000 1.182 181 Y CA 1.356 59.458 58.100 0.002 0.000 1.312 181 Y CB -0.797 37.342 38.460 -0.534 0.000 0.971 181 Y HN 0.330 nan 8.280 nan 0.000 0.560 182 E N 0.206 120.196 120.200 -0.351 0.000 2.216 182 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 182 E C 1.724 178.328 176.600 0.006 0.000 0.988 182 E CA 1.464 57.771 56.400 -0.156 0.000 0.834 182 E CB 0.123 29.650 29.700 -0.289 0.000 0.772 182 E HN 0.762 nan 8.360 nan 0.000 0.479 183 T N -2.954 111.621 114.554 0.036 0.000 2.964 183 T HA 0.417 4.767 4.350 -0.000 0.000 0.249 183 T C 0.507 175.298 174.700 0.152 0.000 1.000 183 T CA -0.026 62.121 62.100 0.080 0.000 0.992 183 T CB 0.676 69.572 68.868 0.046 0.000 1.087 183 T HN 0.063 nan 8.240 nan 0.000 0.489 184 A N 1.421 124.377 122.820 0.226 0.000 2.320 184 A HA 0.666 4.986 4.320 -0.000 0.000 0.334 184 A C -0.803 177.048 177.584 0.444 0.000 1.147 184 A CA -0.768 51.443 52.037 0.289 0.000 0.820 184 A CB 0.705 19.866 19.000 0.269 0.000 1.218 184 A HN 0.578 nan 8.150 nan 0.000 0.482 185 H N 1.029 120.230 119.070 0.219 0.000 2.529 185 H HA 0.389 4.945 4.556 -0.000 0.000 0.348 185 H C -1.978 173.306 175.328 -0.073 0.000 1.079 185 H CA -0.389 55.759 56.048 0.167 0.000 1.198 185 H CB 1.240 31.086 29.762 0.140 0.000 1.521 185 H HN 0.648 nan 8.280 nan 0.000 0.514 186 Y N 5.793 125.303 120.300 -1.318 0.000 2.404 186 Y HA 0.192 4.742 4.550 -0.000 0.000 0.344 186 Y C -0.418 174.947 175.900 -0.890 0.000 0.995 186 Y CA -0.850 56.542 58.100 -1.180 0.000 1.201 186 Y CB 0.479 37.867 38.460 -1.787 0.000 1.151 186 Y HN 0.638 nan 8.280 nan 0.000 0.517 187 M N 8.770 128.008 119.600 -0.604 0.000 2.664 187 M HA 0.245 4.725 4.480 -0.000 0.000 0.332 187 M C -1.130 174.811 176.300 -0.599 0.000 1.354 187 M CA -0.395 54.686 55.300 -0.365 0.000 1.399 187 M CB -0.117 32.482 32.600 -0.001 0.000 1.224 187 M HN 0.704 nan 8.290 nan 0.000 0.479 188 L N 2.888 123.470 121.223 -1.068 0.000 2.453 188 L HA 0.226 4.566 4.340 -0.000 0.000 0.272 188 L C 1.255 177.698 176.870 -0.711 0.000 1.182 188 L CA 0.160 54.336 54.840 -1.106 0.000 0.858 188 L CB 1.040 42.222 42.059 -1.462 0.000 1.120 188 L HN 0.796 nan 8.230 nan 0.000 0.474 189 G N 2.002 110.264 108.800 -0.897 0.000 3.088 189 G HA2 0.074 4.034 3.960 -0.000 0.000 0.212 189 G HA3 0.074 4.034 3.960 -0.000 0.000 0.212 189 G C 0.326 174.865 174.900 -0.603 0.000 1.173 189 G CA 0.465 44.805 45.100 -1.267 0.000 0.779 189 G HN 0.579 nan 8.290 nan 0.000 0.540 190 T N -1.903 112.383 114.554 -0.447 0.000 2.762 190 T HA 0.517 4.867 4.350 -0.000 0.000 0.301 190 T C -0.643 173.918 174.700 -0.232 0.000 1.299 190 T CA 0.230 62.145 62.100 -0.308 0.000 1.005 190 T CB 1.179 69.800 68.868 -0.410 0.000 1.377 190 T HN 0.225 nan 8.240 nan 0.000 0.504 191 A N 1.246 123.981 122.820 -0.143 0.000 3.074 191 A HA 0.716 5.036 4.320 -0.000 0.000 0.251 191 A C 0.546 178.074 177.584 -0.094 0.000 1.695 191 A CA 0.441 52.420 52.037 -0.098 0.000 1.343 191 A CB -1.549 17.412 19.000 -0.064 0.000 1.078 191 A HN 1.176 nan 8.150 nan 0.000 0.644 192 A N -0.810 121.927 122.820 -0.139 0.000 2.533 192 A HA 0.970 5.290 4.320 -0.000 0.000 0.293 192 A C 0.409 177.882 177.584 -0.185 0.000 1.228 192 A CA -0.088 51.901 52.037 -0.080 0.000 0.689 192 A CB 0.267 19.272 19.000 0.009 0.000 1.303 192 A HN 2.302 nan 8.150 nan 0.000 0.444 193 G N -1.352 107.327 108.800 -0.201 0.000 2.660 193 G HA2 0.111 4.071 3.960 -0.000 0.000 0.247 193 G HA3 0.111 4.071 3.960 -0.000 0.000 0.247 193 G C -3.133 171.685 174.900 -0.137 0.000 1.328 193 G CA -0.249 44.572 45.100 -0.465 0.000 0.884 193 G HN 1.013 nan 8.290 nan 0.000 0.531 194 P HA 0.157 nan 4.420 nan 0.000 0.275 194 P C 0.042 177.429 177.300 0.145 0.000 1.227 194 P CA -0.117 63.028 63.100 0.075 0.000 0.781 194 P CB 0.603 32.366 31.700 0.105 0.000 0.906 195 H N 5.332 124.389 119.070 -0.022 0.000 2.948 195 H HA 0.009 4.565 4.556 -0.000 0.000 0.351 195 H C -1.475 173.793 175.328 -0.100 0.000 1.079 195 H CA -0.741 55.264 56.048 -0.071 0.000 1.407 195 H CB 0.694 30.380 29.762 -0.128 0.000 1.373 195 H HN 0.274 nan 8.280 nan 0.000 0.605 196 P HA -0.015 nan 4.420 nan 0.000 0.256 196 P C 0.440 177.361 177.300 -0.633 0.000 1.384 196 P CA 0.170 62.637 63.100 -1.055 0.000 0.879 196 P CB -0.269 30.781 31.700 -1.085 0.000 1.403 197 Y N 1.580 121.701 120.300 -0.300 0.000 2.128 197 Y HA -0.114 4.436 4.550 -0.000 0.000 0.284 197 Y C -0.216 175.543 175.900 -0.236 0.000 1.154 197 Y CA 2.076 60.009 58.100 -0.278 0.000 1.149 197 Y CB -2.456 35.847 38.460 -0.261 0.000 0.976 197 Y HN 0.180 nan 8.280 nan 0.000 0.505 198 P HA -0.123 nan 4.420 nan 0.000 0.216 198 P C 1.486 178.779 177.300 -0.012 0.000 1.150 198 P CA 2.276 65.381 63.100 0.008 0.000 0.837 198 P CB -0.034 31.735 31.700 0.114 0.000 0.786 199 T N -0.893 113.660 114.554 -0.001 0.000 2.851 199 T HA -0.010 4.340 4.350 -0.000 0.000 0.262 199 T C 1.760 176.252 174.700 -0.348 0.000 1.043 199 T CA 0.890 62.965 62.100 -0.041 0.000 1.140 199 T CB -0.740 68.130 68.868 0.002 0.000 0.872 199 T HN 0.048 nan 8.240 nan 0.000 0.446 200 I N 0.989 121.153 120.570 -0.678 0.000 2.179 200 I HA -0.141 4.029 4.170 -0.000 0.000 0.242 200 I C 2.456 178.202 176.117 -0.618 0.000 1.088 200 I CA 0.940 61.585 61.300 -1.092 0.000 1.357 200 I CB -0.465 36.841 38.000 -1.157 0.000 1.051 200 I HN 0.079 nan 8.210 nan 0.000 0.409 201 V N 0.907 120.656 119.914 -0.275 0.000 2.343 201 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 201 V C 2.636 178.733 176.094 0.004 0.000 1.051 201 V CA 1.891 64.154 62.300 -0.062 0.000 1.036 201 V CB -0.839 30.962 31.823 -0.036 0.000 0.654 201 V HN 0.420 nan 8.190 nan 0.000 0.451 202 R N 0.052 120.529 120.500 -0.039 0.000 2.070 202 R HA -0.228 4.112 4.340 -0.000 0.000 0.232 202 R C 2.384 178.738 176.300 0.090 0.000 1.138 202 R CA 2.055 58.169 56.100 0.023 0.000 0.936 202 R CB -0.287 30.018 30.300 0.008 0.000 0.839 202 R HN 0.407 nan 8.270 nan 0.000 0.429 203 E N 0.138 120.369 120.200 0.053 0.000 2.130 203 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 203 E C 1.339 178.166 176.600 0.377 0.000 0.998 203 E CA 1.435 57.937 56.400 0.170 0.000 0.806 203 E CB -0.212 29.605 29.700 0.195 0.000 0.738 203 E HN 0.454 nan 8.360 nan 0.000 0.459 204 F N -1.085 119.008 119.950 0.239 0.000 2.731 204 F HA 0.063 4.590 4.527 -0.000 0.000 0.304 204 F C 1.589 177.560 175.800 0.286 0.000 1.133 204 F CA -0.307 57.894 58.000 0.334 0.000 1.380 204 F CB 0.509 39.649 39.000 0.234 0.000 1.079 204 F HN -0.003 nan 8.300 nan 0.000 0.550 205 Q N -0.430 119.587 119.800 0.362 0.000 2.113 205 Q HA 0.157 4.497 4.340 -0.000 0.000 0.225 205 Q C 1.711 177.823 176.000 0.186 0.000 0.786 205 Q CA -0.041 55.911 55.803 0.248 0.000 0.989 205 Q CB 0.079 28.938 28.738 0.202 0.000 1.174 205 Q HN 0.110 nan 8.270 nan 0.000 0.470 206 R N -0.387 120.232 120.500 0.197 0.000 2.127 206 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 206 R C 1.359 177.723 176.300 0.105 0.000 1.134 206 R CA 1.543 57.731 56.100 0.146 0.000 0.975 206 R CB 0.014 30.410 30.300 0.160 0.000 0.865 206 R HN 0.273 nan 8.270 nan 0.000 0.447 207 M N 0.102 119.765 119.600 0.106 0.000 2.108 207 M HA -0.255 4.224 4.480 -0.000 0.000 0.257 207 M C 1.933 178.264 176.300 0.051 0.000 1.071 207 M CA 1.836 57.169 55.300 0.054 0.000 1.093 207 M CB -0.419 32.197 32.600 0.027 0.000 1.345 207 M HN 0.136 nan 8.290 nan 0.000 0.403 208 I N -0.390 120.226 120.570 0.078 0.000 2.053 208 I HA -0.325 3.845 4.170 -0.000 0.000 0.236 208 I C 2.550 178.727 176.117 0.101 0.000 1.038 208 I CA 1.887 63.239 61.300 0.088 0.000 1.304 208 I CB -1.401 36.659 38.000 0.099 0.000 1.023 208 I HN 0.464 nan 8.210 nan 0.000 0.395 209 G N -0.439 108.432 108.800 0.118 0.000 2.422 209 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 209 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 209 G C 1.544 176.404 174.900 -0.067 0.000 1.140 209 G CA 0.601 45.784 45.100 0.140 0.000 0.775 209 G HN 0.430 nan 8.290 nan 0.000 0.545 210 E N -0.010 120.152 120.200 -0.065 0.000 2.077 210 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 210 E C 2.362 178.928 176.600 -0.057 0.000 0.989 210 E CA 1.040 57.381 56.400 -0.098 0.000 0.800 210 E CB -0.019 29.658 29.700 -0.038 0.000 0.746 210 E HN 0.559 nan 8.360 nan 0.000 0.452 211 E N -0.681 119.515 120.200 -0.007 0.000 2.046 211 E HA -0.123 4.226 4.350 -0.000 0.000 0.190 211 E C 2.046 178.663 176.600 0.029 0.000 0.982 211 E CA 1.425 57.830 56.400 0.009 0.000 0.800 211 E CB 0.123 29.835 29.700 0.021 0.000 0.756 211 E HN 0.160 nan 8.360 nan 0.000 0.449 212 T N 1.066 115.664 114.554 0.073 0.000 2.699 212 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 212 T C 1.747 176.542 174.700 0.158 0.000 1.036 212 T CA 1.478 63.657 62.100 0.131 0.000 1.147 212 T CB -0.136 68.880 68.868 0.247 0.000 0.862 212 T HN 0.108 nan 8.240 nan 0.000 0.446 213 K N 0.884 121.363 120.400 0.131 0.000 1.991 213 K HA -0.097 4.223 4.320 -0.000 0.000 0.212 213 K C 2.594 179.219 176.600 0.042 0.000 1.049 213 K CA 1.415 57.761 56.287 0.098 0.000 0.932 213 K CB -0.407 31.977 32.500 -0.194 0.000 0.717 213 K HN 0.273 nan 8.250 nan 0.000 0.441 214 A N 0.910 123.728 122.820 -0.004 0.000 1.908 214 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 214 A C 2.086 179.667 177.584 -0.005 0.000 1.181 214 A CA 1.760 53.793 52.037 -0.006 0.000 0.627 214 A CB -0.639 18.353 19.000 -0.013 0.000 0.818 214 A HN 0.512 nan 8.150 nan 0.000 0.445 215 Q N -1.347 118.450 119.800 -0.005 0.000 2.020 215 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 215 Q C 2.033 177.990 176.000 -0.073 0.000 0.982 215 Q CA 1.699 57.489 55.803 -0.022 0.000 0.838 215 Q CB -0.256 28.476 28.738 -0.010 0.000 0.899 215 Q HN 0.662 nan 8.270 nan 0.000 0.423 216 I N -0.077 120.435 120.570 -0.097 0.000 2.315 216 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 216 I C 1.729 177.788 176.117 -0.097 0.000 1.117 216 I CA 0.764 61.950 61.300 -0.190 0.000 1.404 216 I CB -0.050 37.843 38.000 -0.177 0.000 1.071 216 I HN 0.190 nan 8.210 nan 0.000 0.419 217 L N 0.422 121.626 121.223 -0.030 0.000 2.083 217 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 217 L C 2.089 178.952 176.870 -0.013 0.000 1.083 217 L CA 2.161 56.996 54.840 -0.008 0.000 0.752 217 L CB -1.075 40.989 42.059 0.008 0.000 0.899 217 L HN 0.407 nan 8.230 nan 0.000 0.433 218 D N -1.082 119.308 120.400 -0.017 0.000 2.103 218 D HA -0.194 4.446 4.640 -0.000 0.000 0.199 218 D C 2.159 178.458 176.300 -0.002 0.000 0.978 218 D CA 1.279 55.276 54.000 -0.006 0.000 0.829 218 D CB 0.115 40.914 40.800 -0.003 0.000 0.981 218 D HN 0.125 nan 8.370 nan 0.000 0.464 219 K N -1.024 119.366 120.400 -0.016 0.000 2.296 219 K HA 0.019 4.339 4.320 -0.000 0.000 0.200 219 K C 1.248 177.866 176.600 0.030 0.000 1.048 219 K CA 0.802 57.099 56.287 0.016 0.000 0.966 219 K CB 0.291 32.800 32.500 0.015 0.000 0.754 219 K HN 0.006 nan 8.250 nan 0.000 0.466 220 E N -1.870 118.324 120.200 -0.010 0.000 2.603 220 E HA 0.142 4.492 4.350 -0.000 0.000 0.224 220 E C 0.131 176.735 176.600 0.006 0.000 0.896 220 E CA 0.527 56.933 56.400 0.011 0.000 1.224 220 E CB 1.391 31.086 29.700 -0.008 0.000 1.206 220 E HN 0.216 nan 8.360 nan 0.000 0.576 221 G N 1.631 110.430 108.800 -0.002 0.000 2.249 221 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.273 221 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.273 221 G C 0.125 175.028 174.900 0.006 0.000 1.036 221 G CA 1.035 46.138 45.100 0.004 0.000 0.824 221 G HN 0.154 nan 8.290 nan 0.000 0.504 222 R N -1.658 118.843 120.500 0.002 0.000 2.664 222 R HA 0.492 4.832 4.340 -0.000 0.000 0.266 222 R C -0.184 176.120 176.300 0.007 0.000 1.046 222 R CA -1.020 55.084 56.100 0.006 0.000 0.885 222 R CB 0.990 31.291 30.300 0.002 0.000 1.254 222 R HN 0.137 nan 8.270 nan 0.000 0.465 223 L N 3.369 124.606 121.223 0.023 0.000 2.439 223 L HA 0.459 4.799 4.340 -0.000 0.000 0.261 223 L C -1.746 175.099 176.870 -0.040 0.000 1.153 223 L CA -1.780 53.084 54.840 0.039 0.000 0.808 223 L CB 0.683 42.797 42.059 0.091 0.000 1.126 223 L HN 0.405 nan 8.230 nan 0.000 0.460 224 P HA 0.032 nan 4.420 nan 0.000 0.273 224 P C -0.561 176.656 177.300 -0.138 0.000 1.250 224 P CA -0.285 62.728 63.100 -0.144 0.000 0.793 224 P CB 0.970 32.534 31.700 -0.226 0.000 1.011 225 D N -0.678 119.662 120.400 -0.100 0.000 2.213 225 D HA 0.167 4.807 4.640 -0.000 0.000 0.205 225 D C 0.556 176.784 176.300 -0.120 0.000 0.961 225 D CA 1.114 55.062 54.000 -0.087 0.000 0.853 225 D CB 0.293 41.061 40.800 -0.053 0.000 0.967 225 D HN 0.477 nan 8.370 nan 0.000 0.496 226 A N 0.052 122.789 122.820 -0.138 0.000 2.594 226 A HA 0.499 4.819 4.320 -0.000 0.000 0.296 226 A C -1.152 176.340 177.584 -0.152 0.000 1.061 226 A CA -0.747 51.199 52.037 -0.153 0.000 0.689 226 A CB 1.436 20.381 19.000 -0.091 0.000 1.280 226 A HN -0.046 nan 8.150 nan 0.000 0.406 227 V N -0.208 119.605 119.914 -0.169 0.000 2.495 227 V HA 0.908 5.028 4.120 -0.000 0.000 0.298 227 V C -0.717 175.412 176.094 0.059 0.000 1.031 227 V CA -0.660 61.595 62.300 -0.075 0.000 0.871 227 V CB 0.872 32.622 31.823 -0.123 0.000 0.988 227 V HN 0.669 nan 8.190 nan 0.000 0.432 228 I N 3.921 124.552 120.570 0.101 0.000 2.530 228 I HA 0.974 5.144 4.170 -0.000 0.000 0.297 228 I C 0.269 176.458 176.117 0.120 0.000 1.011 228 I CA -0.531 60.847 61.300 0.129 0.000 1.107 228 I CB 2.056 40.122 38.000 0.111 0.000 1.285 228 I HN 1.102 nan 8.210 nan 0.000 0.436 229 A N 3.189 126.065 122.820 0.094 0.000 2.589 229 A HA 0.654 4.974 4.320 -0.000 0.000 0.296 229 A C -0.536 177.026 177.584 -0.037 0.000 1.062 229 A CA -0.798 51.235 52.037 -0.006 0.000 0.686 229 A CB 0.749 19.681 19.000 -0.112 0.000 1.282 229 A HN 0.977 nan 8.150 nan 0.000 0.404 230 C N 0.441 119.713 119.300 -0.047 0.000 2.656 230 C HA 0.747 5.207 4.460 -0.000 0.000 0.391 230 C C 0.235 175.154 174.990 -0.118 0.000 1.300 230 C CA -0.520 58.468 59.018 -0.049 0.000 2.302 230 C CB -0.056 27.671 27.740 -0.023 0.000 2.655 230 C HN 0.757 nan 8.230 nan 0.000 0.656 231 V N 3.646 123.492 119.914 -0.113 0.000 2.357 231 V HA 0.530 4.650 4.120 -0.000 0.000 0.281 231 V C 0.892 176.927 176.094 -0.099 0.000 1.015 231 V CA 0.732 62.940 62.300 -0.154 0.000 0.827 231 V CB 0.689 32.398 31.823 -0.189 0.000 1.018 231 V HN 1.271 nan 8.190 nan 0.000 0.432 232 G N 3.179 111.940 108.800 -0.066 0.000 2.641 232 G HA2 0.236 4.196 3.960 -0.000 0.000 0.211 232 G HA3 0.236 4.196 3.960 -0.000 0.000 0.211 232 G C 1.177 176.138 174.900 0.101 0.000 1.190 232 G CA 0.976 46.076 45.100 0.000 0.000 0.842 232 G HN 0.801 nan 8.290 nan 0.000 0.585 233 G N -1.568 107.249 108.800 0.027 0.000 2.759 233 G HA2 0.412 4.372 3.960 -0.000 0.000 0.208 233 G HA3 0.412 4.372 3.960 -0.000 0.000 0.208 233 G C 1.016 175.918 174.900 0.004 0.000 1.076 233 G CA 0.858 45.960 45.100 0.004 0.000 0.789 233 G HN 1.581 nan 8.290 nan 0.000 0.546 234 G N 0.329 109.111 108.800 -0.031 0.000 2.192 234 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.193 234 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.193 234 G C 1.611 176.570 174.900 0.098 0.000 0.999 234 G CA 1.094 46.220 45.100 0.044 0.000 0.659 234 G HN 1.239 nan 8.290 nan 0.000 0.503 235 S N 1.538 117.250 115.700 0.019 0.000 2.356 235 S HA -0.184 4.286 4.470 -0.000 0.000 0.223 235 S C 2.189 176.790 174.600 0.003 0.000 1.032 235 S CA 1.838 60.064 58.200 0.044 0.000 1.005 235 S CB -0.661 62.599 63.200 0.100 0.000 0.867 235 S HN 1.018 nan 8.310 nan 0.000 0.449 236 N N 2.966 121.568 118.700 -0.164 0.000 2.188 236 N HA -0.079 4.661 4.740 -0.000 0.000 0.184 236 N C 1.969 177.321 175.510 -0.263 0.000 1.018 236 N CA 1.336 54.162 53.050 -0.373 0.000 0.858 236 N CB -0.625 37.291 38.487 -0.951 0.000 0.989 236 N HN 0.551 nan 8.380 nan 0.000 0.426 237 A N 1.554 124.193 122.820 -0.302 0.000 1.858 237 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 237 A C 2.277 179.448 177.584 -0.688 0.000 1.190 237 A CA 1.166 52.871 52.037 -0.553 0.000 0.617 237 A CB -0.775 17.889 19.000 -0.560 0.000 0.827 237 A HN 0.301 nan 8.150 nan 0.000 0.443 238 I N 0.202 120.627 120.570 -0.241 0.000 2.361 238 I HA -0.103 4.067 4.170 -0.000 0.000 0.251 238 I C 2.331 178.433 176.117 -0.026 0.000 1.133 238 I CA 1.367 62.575 61.300 -0.152 0.000 1.413 238 I CB -0.607 37.295 38.000 -0.164 0.000 1.073 238 I HN 0.252 nan 8.210 nan 0.000 0.424 239 G N -0.073 108.718 108.800 -0.017 0.000 2.418 239 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 239 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 239 G C 1.611 176.572 174.900 0.102 0.000 1.158 239 G CA 1.101 46.239 45.100 0.063 0.000 0.771 239 G HN 0.363 nan 8.290 nan 0.000 0.545 240 M N 0.130 119.774 119.600 0.073 0.000 2.099 240 M HA 0.157 4.637 4.480 -0.000 0.000 0.262 240 M C 2.111 178.681 176.300 0.450 0.000 1.067 240 M CA 0.945 56.374 55.300 0.216 0.000 1.124 240 M CB -0.662 32.035 32.600 0.161 0.000 1.353 240 M HN 0.121 nan 8.290 nan 0.000 0.410 241 F N 0.719 120.781 119.950 0.187 0.000 2.046 241 F HA -0.082 4.445 4.527 -0.000 0.000 0.297 241 F C 2.594 178.514 175.800 0.199 0.000 1.123 241 F CA 0.974 59.096 58.000 0.203 0.000 1.199 241 F CB -2.092 36.992 39.000 0.140 0.000 0.972 241 F HN 0.301 nan 8.300 nan 0.000 0.474 242 A N 0.375 123.397 122.820 0.337 0.000 1.900 242 A HA -0.397 3.923 4.320 -0.000 0.000 0.225 242 A C 1.998 179.651 177.584 0.116 0.000 1.414 242 A CA 2.779 54.932 52.037 0.194 0.000 0.702 242 A CB -1.560 17.523 19.000 0.139 0.000 0.845 242 A HN 0.388 nan 8.150 nan 0.000 0.478 243 D N -2.299 118.110 120.400 0.015 0.000 2.310 243 D HA -0.037 4.603 4.640 -0.000 0.000 0.212 243 D C 1.079 177.228 176.300 -0.251 0.000 0.965 243 D CA 0.847 54.743 54.000 -0.173 0.000 0.879 243 D CB -0.170 40.424 40.800 -0.344 0.000 0.921 243 D HN 0.478 nan 8.370 nan 0.000 0.510 244 F N -0.611 119.381 119.950 0.068 0.000 2.695 244 F HA 0.314 4.841 4.527 -0.000 0.000 0.303 244 F C 1.740 177.546 175.800 0.010 0.000 1.091 244 F CA -0.244 57.775 58.000 0.031 0.000 1.300 244 F CB -0.047 38.963 39.000 0.016 0.000 1.071 244 F HN -0.041 nan 8.300 nan 0.000 0.578 245 I N 0.344 121.020 120.570 0.175 0.000 2.208 245 I HA -0.333 3.837 4.170 -0.000 0.000 0.245 245 I C 1.530 177.698 176.117 0.085 0.000 1.097 245 I CA 1.326 62.694 61.300 0.112 0.000 1.363 245 I CB -0.239 37.836 38.000 0.124 0.000 1.051 245 I HN 0.077 nan 8.210 nan 0.000 0.413 246 N N 0.298 119.047 118.700 0.081 0.000 2.461 246 N HA -0.029 4.711 4.740 -0.000 0.000 0.188 246 N C -0.350 175.198 175.510 0.063 0.000 1.134 246 N CA 0.609 53.697 53.050 0.063 0.000 0.878 246 N CB -0.119 38.398 38.487 0.050 0.000 0.972 246 N HN 0.233 nan 8.380 nan 0.000 0.456 247 D N -0.073 120.383 120.400 0.092 0.000 2.499 247 D HA 0.063 4.703 4.640 -0.000 0.000 0.225 247 D C 0.989 177.326 176.300 0.062 0.000 1.124 247 D CA 0.044 54.102 54.000 0.097 0.000 0.938 247 D CB 0.813 41.726 40.800 0.188 0.000 1.014 247 D HN 0.227 nan 8.370 nan 0.000 0.517 248 T N -1.764 112.811 114.554 0.033 0.000 2.849 248 T HA -0.217 4.133 4.350 -0.000 0.000 0.270 248 T C 1.848 176.542 174.700 -0.009 0.000 1.066 248 T CA 1.221 63.326 62.100 0.008 0.000 1.130 248 T CB -0.081 68.791 68.868 0.007 0.000 0.864 248 T HN 0.252 nan 8.240 nan 0.000 0.481 249 S N 0.355 116.054 115.700 -0.002 0.000 2.561 249 S HA 0.194 4.664 4.470 -0.000 0.000 0.225 249 S C 0.611 175.183 174.600 -0.046 0.000 0.977 249 S CA -0.461 57.728 58.200 -0.019 0.000 0.926 249 S CB -0.451 62.744 63.200 -0.008 0.000 0.769 249 S HN 0.385 nan 8.310 nan 0.000 0.533 250 V N 2.427 122.308 119.914 -0.054 0.000 2.383 250 V HA 0.633 4.753 4.120 -0.000 0.000 0.275 250 V C 0.979 176.975 176.094 -0.163 0.000 1.036 250 V CA -0.553 61.670 62.300 -0.129 0.000 0.889 250 V CB 0.636 32.352 31.823 -0.180 0.000 0.985 250 V HN 0.418 nan 8.190 nan 0.000 0.459 251 G N 5.085 113.778 108.800 -0.179 0.000 2.432 251 G HA2 0.540 4.500 3.960 -0.000 0.000 0.257 251 G HA3 0.540 4.500 3.960 -0.000 0.000 0.257 251 G C -0.650 174.068 174.900 -0.303 0.000 1.238 251 G CA -0.466 44.513 45.100 -0.203 0.000 0.838 251 G HN 0.639 nan 8.290 nan 0.000 0.547 252 L N 2.519 123.486 121.223 -0.426 0.000 2.319 252 L HA 0.493 4.833 4.340 -0.000 0.000 0.281 252 L C -0.382 176.116 176.870 -0.620 0.000 1.005 252 L CA -0.490 53.881 54.840 -0.782 0.000 0.828 252 L CB 1.614 42.900 42.059 -1.289 0.000 1.227 252 L HN 0.311 nan 8.230 nan 0.000 0.415 253 I N 2.430 122.809 120.570 -0.319 0.000 2.418 253 I HA 0.507 4.677 4.170 -0.000 0.000 0.287 253 I C 0.432 176.548 176.117 -0.001 0.000 1.008 253 I CA -0.424 60.748 61.300 -0.213 0.000 1.104 253 I CB 2.060 39.981 38.000 -0.131 0.000 1.264 253 I HN 0.619 nan 8.210 nan 0.000 0.438 254 G N 5.342 114.022 108.800 -0.200 0.000 2.388 254 G HA2 0.633 4.593 3.960 -0.000 0.000 0.330 254 G HA3 0.633 4.593 3.960 -0.000 0.000 0.330 254 G C -0.916 173.989 174.900 0.008 0.000 1.142 254 G CA -0.388 44.721 45.100 0.014 0.000 0.908 254 G HN 0.328 nan 8.290 nan 0.000 0.473 255 V N 1.995 121.918 119.914 0.014 0.000 2.448 255 V HA 0.406 4.526 4.120 -0.000 0.000 0.295 255 V C -0.079 176.023 176.094 0.012 0.000 1.025 255 V CA -0.747 61.556 62.300 0.005 0.000 0.859 255 V CB 1.524 33.363 31.823 0.028 0.000 0.988 255 V HN 0.812 nan 8.190 nan 0.000 0.431 256 E N 5.734 125.948 120.200 0.023 0.000 2.202 256 E HA 0.440 4.790 4.350 -0.000 0.000 0.272 256 E C -2.547 174.041 176.600 -0.018 0.000 0.951 256 E CA -2.192 54.202 56.400 -0.011 0.000 0.813 256 E CB 2.281 31.992 29.700 0.018 0.000 1.151 256 E HN 0.451 nan 8.360 nan 0.000 0.398 257 P HA 0.014 nan 4.420 nan 0.000 0.271 257 P C 0.063 177.386 177.300 0.038 0.000 1.226 257 P CA 0.119 63.146 63.100 -0.120 0.000 0.765 257 P CB 1.074 32.600 31.700 -0.290 0.000 0.835 258 G N 2.414 111.278 108.800 0.107 0.000 2.939 258 G HA2 0.268 4.228 3.960 -0.000 0.000 0.210 258 G HA3 0.268 4.228 3.960 -0.000 0.000 0.210 258 G C 0.956 175.943 174.900 0.145 0.000 1.160 258 G CA 0.527 45.684 45.100 0.095 0.000 0.770 258 G HN 0.811 nan 8.290 nan 0.000 0.543 259 G N 0.764 109.633 108.800 0.115 0.000 2.622 259 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.307 259 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.307 259 G C 0.849 175.844 174.900 0.159 0.000 1.226 259 G CA 0.536 45.706 45.100 0.117 0.000 0.997 259 G HN 0.385 nan 8.290 nan 0.000 0.551 260 H N 2.512 121.765 119.070 0.306 0.000 2.547 260 H HA 0.398 4.954 4.556 -0.000 0.000 0.266 260 H C 1.511 176.900 175.328 0.102 0.000 0.988 260 H CA 1.510 57.652 56.048 0.158 0.000 1.147 260 H CB -0.242 29.558 29.762 0.064 0.000 1.365 260 H HN 1.798 nan 8.280 nan 0.000 0.589 261 G N 0.161 109.080 108.800 0.199 0.000 2.653 261 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.656 261 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.656 261 G C 0.455 175.407 174.900 0.088 0.000 1.419 261 G CA -0.532 44.634 45.100 0.110 0.000 0.862 261 G HN -0.013 nan 8.290 nan 0.000 0.639 262 I N 0.997 121.540 120.570 -0.046 0.000 2.151 262 I HA -0.141 4.029 4.170 -0.000 0.000 0.243 262 I C 2.576 178.680 176.117 -0.021 0.000 1.080 262 I CA 2.045 63.224 61.300 -0.201 0.000 1.339 262 I CB -0.730 36.937 38.000 -0.554 0.000 1.039 262 I HN 0.728 nan 8.210 nan 0.000 0.409 263 E N 0.650 120.835 120.200 -0.025 0.000 2.331 263 E HA -0.181 4.168 4.350 -0.000 0.000 0.199 263 E C 2.018 178.645 176.600 0.046 0.000 1.008 263 E CA 1.493 57.899 56.400 0.010 0.000 0.843 263 E CB -0.288 29.414 29.700 0.003 0.000 0.761 263 E HN 0.649 nan 8.360 nan 0.000 0.507 264 T N -4.999 109.601 114.554 0.077 0.000 3.065 264 T HA 0.221 4.570 4.350 -0.000 0.000 0.252 264 T C 1.653 176.396 174.700 0.072 0.000 1.099 264 T CA 0.622 62.764 62.100 0.070 0.000 1.063 264 T CB 0.237 69.158 68.868 0.088 0.000 0.948 264 T HN 0.203 nan 8.240 nan 0.000 0.506 265 G N 1.152 110.030 108.800 0.130 0.000 2.179 265 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 265 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 265 G C 0.055 174.903 174.900 -0.087 0.000 0.977 265 G CA 0.212 45.346 45.100 0.057 0.000 0.641 265 G HN 0.596 nan 8.290 nan 0.000 0.533 266 E N 0.956 121.182 120.200 0.044 0.000 2.127 266 E HA 0.522 4.872 4.350 -0.000 0.000 0.262 266 E C 0.456 177.169 176.600 0.188 0.000 1.144 266 E CA -0.247 56.175 56.400 0.036 0.000 1.144 266 E CB -0.197 29.540 29.700 0.062 0.000 1.297 266 E HN 0.889 nan 8.360 nan 0.000 0.469 267 H N -2.107 117.040 119.070 0.127 0.000 3.038 267 H HA 0.778 5.333 4.556 -0.000 0.000 0.289 267 H C 0.303 175.658 175.328 0.045 0.000 1.510 267 H CA -1.287 54.815 56.048 0.089 0.000 1.227 267 H CB 1.007 30.789 29.762 0.034 0.000 1.880 267 H HN 0.043 nan 8.280 nan 0.000 0.594 268 G N -1.124 107.823 108.800 0.245 0.000 4.917 268 G HA2 0.525 4.485 3.960 -0.000 0.000 0.244 268 G HA3 0.525 4.485 3.960 -0.000 0.000 0.244 268 G C -0.700 174.295 174.900 0.159 0.000 1.072 268 G CA 0.007 45.179 45.100 0.120 0.000 0.850 268 G HN 0.826 nan 8.290 nan 0.000 0.559 269 A N 1.783 124.807 122.820 0.341 0.000 3.047 269 A HA 0.695 5.015 4.320 -0.000 0.000 0.337 269 A C -1.092 176.592 177.584 0.166 0.000 1.143 269 A CA -1.280 50.862 52.037 0.175 0.000 0.905 269 A CB 1.153 20.235 19.000 0.138 0.000 1.088 269 A HN 0.184 nan 8.150 nan 0.000 0.488 270 P HA -0.136 nan 4.420 nan 0.000 0.217 270 P C 1.612 178.894 177.300 -0.029 0.000 1.154 270 P CA 0.521 63.647 63.100 0.044 0.000 0.841 270 P CB 0.168 31.864 31.700 -0.007 0.000 0.788 271 L N -0.064 121.102 121.223 -0.095 0.000 2.129 271 L HA -0.087 4.252 4.340 -0.000 0.000 0.212 271 L C 2.031 178.786 176.870 -0.192 0.000 1.087 271 L CA 2.215 56.942 54.840 -0.188 0.000 0.757 271 L CB -1.353 40.512 42.059 -0.323 0.000 0.896 271 L HN -0.188 nan 8.230 nan 0.000 0.434 272 K N -2.113 118.167 120.400 -0.200 0.000 2.370 272 K HA 0.175 4.495 4.320 -0.000 0.000 0.194 272 K C 0.763 176.986 176.600 -0.627 0.000 1.070 272 K CA 0.618 56.674 56.287 -0.386 0.000 0.998 272 K CB 0.268 32.508 32.500 -0.433 0.000 0.911 272 K HN 0.446 nan 8.250 nan 0.000 0.533 273 H N -1.510 117.546 119.070 -0.023 0.000 2.665 273 H HA 0.370 4.926 4.556 -0.000 0.000 0.248 273 H C 0.324 175.703 175.328 0.084 0.000 1.175 273 H CA 0.095 56.144 56.048 0.002 0.000 0.952 273 H CB 0.929 30.620 29.762 -0.117 0.000 1.883 273 H HN 0.151 nan 8.280 nan 0.000 0.623 274 G N 0.213 109.077 108.800 0.107 0.000 3.122 274 G HA2 0.575 4.534 3.960 -0.000 0.000 0.180 274 G HA3 0.575 4.534 3.960 -0.000 0.000 0.180 274 G C -0.712 174.222 174.900 0.057 0.000 1.279 274 G CA -0.690 44.466 45.100 0.093 0.000 0.987 274 G HN 0.121 nan 8.290 nan 0.000 0.589 275 R N -1.052 119.476 120.500 0.045 0.000 2.651 275 R HA 0.488 4.828 4.340 -0.000 0.000 0.278 275 R C -1.057 175.277 176.300 0.056 0.000 1.010 275 R CA -0.585 55.544 56.100 0.048 0.000 0.896 275 R CB 2.369 32.693 30.300 0.039 0.000 1.211 275 R HN 0.343 nan 8.270 nan 0.000 0.456 276 V N 3.190 123.154 119.914 0.084 0.000 2.599 276 V HA 0.359 4.479 4.120 -0.000 0.000 0.300 276 V C 0.915 177.053 176.094 0.072 0.000 1.034 276 V CA 0.738 63.108 62.300 0.117 0.000 1.115 276 V CB 0.808 32.737 31.823 0.177 0.000 0.934 276 V HN 0.962 nan 8.190 nan 0.000 0.485 277 G N 4.191 113.031 108.800 0.068 0.000 2.788 277 G HA2 0.745 4.705 3.960 -0.000 0.000 0.293 277 G HA3 0.745 4.705 3.960 -0.000 0.000 0.293 277 G C -1.415 173.491 174.900 0.010 0.000 1.392 277 G CA -0.821 44.298 45.100 0.032 0.000 0.810 277 G HN 0.541 nan 8.290 nan 0.000 0.508 278 I N 0.754 121.310 120.570 -0.024 0.000 2.411 278 I HA 0.510 4.680 4.170 -0.000 0.000 0.284 278 I C -1.399 174.764 176.117 0.078 0.000 1.012 278 I CA -0.594 60.634 61.300 -0.120 0.000 1.119 278 I CB 1.716 39.513 38.000 -0.338 0.000 1.261 278 I HN 0.515 nan 8.210 nan 0.000 0.448 279 Y N 6.993 127.274 120.300 -0.032 0.000 2.620 279 Y HA 0.300 4.850 4.550 -0.000 0.000 0.331 279 Y C -0.344 175.690 175.900 0.223 0.000 1.173 279 Y CA -1.461 56.681 58.100 0.069 0.000 1.076 279 Y CB 1.051 39.531 38.460 0.034 0.000 1.336 279 Y HN 0.433 nan 8.280 nan 0.000 0.459 280 F N 3.722 123.152 119.950 -0.868 0.000 3.071 280 F HA -0.094 4.433 4.527 -0.000 0.000 0.295 280 F C 0.995 176.721 175.800 -0.122 0.000 0.919 280 F CA 2.054 59.714 58.000 -0.568 0.000 1.050 280 F CB -1.039 37.680 39.000 -0.468 0.000 1.040 280 F HN 1.495 nan 8.300 nan 0.000 0.692 281 G N 1.300 110.134 108.800 0.057 0.000 2.225 281 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.267 281 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.267 281 G C 0.185 175.191 174.900 0.178 0.000 1.024 281 G CA 0.586 45.758 45.100 0.120 0.000 0.784 281 G HN 0.855 nan 8.290 nan 0.000 0.507 282 M N -1.242 118.453 119.600 0.159 0.000 2.520 282 M HA 0.534 5.014 4.480 -0.000 0.000 0.283 282 M C -0.966 175.364 176.300 0.050 0.000 1.237 282 M CA -0.924 54.474 55.300 0.163 0.000 0.885 282 M CB 1.742 34.410 32.600 0.112 0.000 1.727 282 M HN 0.042 nan 8.290 nan 0.000 0.468 283 K N 2.384 122.859 120.400 0.126 0.000 2.316 283 K HA 0.804 5.124 4.320 -0.000 0.000 0.267 283 K C -1.666 175.099 176.600 0.274 0.000 1.025 283 K CA -0.112 56.238 56.287 0.105 0.000 0.896 283 K CB 1.196 33.818 32.500 0.202 0.000 1.124 283 K HN 0.727 nan 8.250 nan 0.000 0.451 284 A N 4.880 127.841 122.820 0.235 0.000 2.566 284 A HA 0.485 4.805 4.320 -0.000 0.000 0.290 284 A C -2.999 174.676 177.584 0.153 0.000 1.071 284 A CA -1.284 50.908 52.037 0.259 0.000 0.658 284 A CB 1.141 20.242 19.000 0.169 0.000 1.285 284 A HN 0.489 nan 8.150 nan 0.000 0.427 285 P HA 0.445 nan 4.420 nan 0.000 0.266 285 P C -0.541 176.765 177.300 0.011 0.000 1.195 285 P CA 0.570 63.689 63.100 0.031 0.000 0.768 285 P CB 0.382 32.051 31.700 -0.050 0.000 0.838 286 M N 1.919 121.525 119.600 0.010 0.000 2.578 286 M HA 0.381 4.861 4.480 -0.000 0.000 0.276 286 M C -1.109 175.181 176.300 -0.017 0.000 1.245 286 M CA -0.947 54.343 55.300 -0.016 0.000 0.871 286 M CB 2.078 34.682 32.600 0.006 0.000 1.722 286 M HN 0.126 nan 8.290 nan 0.000 0.473 287 M N 2.595 122.166 119.600 -0.049 0.000 2.156 287 M HA 0.315 4.795 4.480 -0.000 0.000 0.345 287 M C -0.941 175.323 176.300 -0.059 0.000 1.398 287 M CA 0.821 56.092 55.300 -0.049 0.000 1.148 287 M CB 0.157 32.710 32.600 -0.078 0.000 1.663 287 M HN 0.447 nan 8.290 nan 0.000 0.464 288 Q N 1.110 120.885 119.800 -0.041 0.000 2.421 288 Q HA 0.592 4.932 4.340 -0.000 0.000 0.280 288 Q C -0.593 175.383 176.000 -0.040 0.000 1.085 288 Q CA -0.775 54.999 55.803 -0.049 0.000 0.807 288 Q CB 2.080 30.800 28.738 -0.030 0.000 1.405 288 Q HN 0.731 nan 8.270 nan 0.000 0.419 289 T N -1.684 112.841 114.554 -0.047 0.000 2.824 289 T HA 0.476 4.826 4.350 -0.000 0.000 0.277 289 T C 1.096 175.782 174.700 -0.024 0.000 0.975 289 T CA 0.048 62.127 62.100 -0.036 0.000 0.966 289 T CB 1.032 69.876 68.868 -0.041 0.000 1.054 289 T HN 0.674 nan 8.240 nan 0.000 0.533 290 A N 0.258 123.068 122.820 -0.016 0.000 1.972 290 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 290 A C 1.707 179.283 177.584 -0.013 0.000 1.169 290 A CA 1.528 53.559 52.037 -0.009 0.000 0.635 290 A CB -0.972 18.025 19.000 -0.005 0.000 0.810 290 A HN 0.844 nan 8.150 nan 0.000 0.446 291 D N -1.343 119.045 120.400 -0.020 0.000 2.349 291 D HA 0.308 4.948 4.640 -0.000 0.000 0.224 291 D C 1.294 177.576 176.300 -0.029 0.000 1.029 291 D CA 1.111 55.097 54.000 -0.022 0.000 0.879 291 D CB -0.032 40.754 40.800 -0.024 0.000 0.906 291 D HN 0.571 nan 8.370 nan 0.000 0.528 292 G N 0.653 109.432 108.800 -0.034 0.000 2.136 292 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.242 292 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.242 292 G C 0.279 175.134 174.900 -0.076 0.000 0.989 292 G CA -0.254 44.819 45.100 -0.046 0.000 0.682 292 G HN 0.267 nan 8.290 nan 0.000 0.522 293 Q N 0.485 120.237 119.800 -0.079 0.000 2.279 293 Q HA 0.550 4.890 4.340 -0.000 0.000 0.256 293 Q C 0.993 176.911 176.000 -0.137 0.000 0.937 293 Q CA -0.662 55.076 55.803 -0.108 0.000 0.933 293 Q CB 0.496 29.185 28.738 -0.082 0.000 1.189 293 Q HN 0.314 nan 8.270 nan 0.000 0.417 294 I N 2.993 123.433 120.570 -0.216 0.000 2.668 294 I HA -0.018 4.152 4.170 -0.000 0.000 0.285 294 I C 0.786 176.803 176.117 -0.167 0.000 1.168 294 I CA 0.658 61.811 61.300 -0.244 0.000 1.424 294 I CB 0.042 37.758 38.000 -0.473 0.000 1.377 294 I HN 0.693 nan 8.210 nan 0.000 0.560 295 E N 4.224 124.349 120.200 -0.125 0.000 2.405 295 E HA 0.389 4.739 4.350 -0.000 0.000 0.249 295 E C -0.657 175.890 176.600 -0.088 0.000 1.028 295 E CA -0.748 55.594 56.400 -0.096 0.000 0.897 295 E CB 1.553 31.204 29.700 -0.082 0.000 1.262 295 E HN 0.555 nan 8.360 nan 0.000 0.442 296 E N -0.354 119.805 120.200 -0.068 0.000 2.222 296 E HA 0.336 4.686 4.350 -0.000 0.000 0.272 296 E C -1.275 175.295 176.600 -0.049 0.000 0.982 296 E CA -0.430 55.939 56.400 -0.051 0.000 0.842 296 E CB 1.716 31.401 29.700 -0.024 0.000 1.144 296 E HN 0.166 nan 8.360 nan 0.000 0.397 297 S N 1.634 117.311 115.700 -0.038 0.000 2.489 297 S HA 0.284 4.754 4.470 -0.000 0.000 0.291 297 S C -1.383 173.221 174.600 0.007 0.000 1.151 297 S CA -0.444 57.736 58.200 -0.032 0.000 1.082 297 S CB 0.456 63.631 63.200 -0.042 0.000 1.019 297 S HN 0.409 nan 8.310 nan 0.000 0.492 298 Y N 2.158 122.409 120.300 -0.083 0.000 2.429 298 Y HA 0.696 5.246 4.550 -0.000 0.000 0.342 298 Y C -0.198 175.653 175.900 -0.080 0.000 1.004 298 Y CA -0.217 57.832 58.100 -0.084 0.000 1.075 298 Y CB 1.483 39.878 38.460 -0.109 0.000 1.214 298 Y HN 0.613 nan 8.280 nan 0.000 0.455 299 S N 4.793 119.588 115.700 -1.509 0.000 2.565 299 S HA 0.230 4.700 4.470 -0.000 0.000 0.274 299 S C -0.171 173.900 174.600 -0.881 0.000 1.144 299 S CA -0.581 56.984 58.200 -1.057 0.000 0.849 299 S CB 1.001 63.928 63.200 -0.455 0.000 1.103 299 S HN 0.865 nan 8.310 nan 0.000 0.455 300 I N 3.411 123.727 120.570 -0.423 0.000 2.286 300 I HA 0.064 4.234 4.170 -0.000 0.000 0.248 300 I C 0.979 177.038 176.117 -0.098 0.000 1.115 300 I CA 1.782 62.995 61.300 -0.146 0.000 1.392 300 I CB -0.327 37.662 38.000 -0.018 0.000 1.065 300 I HN 0.667 nan 8.210 nan 0.000 0.418 301 S N 0.523 116.178 115.700 -0.073 0.000 2.465 301 S HA 0.573 5.043 4.470 -0.000 0.000 0.279 301 S C 1.232 175.780 174.600 -0.086 0.000 1.201 301 S CA -0.246 57.931 58.200 -0.038 0.000 1.053 301 S CB 1.306 64.521 63.200 0.025 0.000 0.953 301 S HN 0.385 nan 8.310 nan 0.000 0.488 302 A N 3.897 126.688 122.820 -0.049 0.000 1.972 302 A HA 0.126 4.446 4.320 -0.000 0.000 0.219 302 A C 2.065 179.632 177.584 -0.028 0.000 1.169 302 A CA 1.383 53.396 52.037 -0.040 0.000 0.635 302 A CB -1.345 17.648 19.000 -0.013 0.000 0.810 302 A HN 1.103 nan 8.150 nan 0.000 0.446 303 G N -0.977 107.815 108.800 -0.015 0.000 2.776 303 G HA2 0.170 4.129 3.960 -0.000 0.000 0.209 303 G HA3 0.170 4.129 3.960 -0.000 0.000 0.209 303 G C 0.829 175.722 174.900 -0.012 0.000 1.145 303 G CA 0.351 45.452 45.100 0.001 0.000 0.791 303 G HN 0.441 nan 8.290 nan 0.000 0.530 304 L N 0.136 121.325 121.223 -0.056 0.000 3.094 304 L HA 0.311 4.651 4.340 -0.000 0.000 0.254 304 L C 0.800 177.640 176.870 -0.050 0.000 1.298 304 L CA -0.208 54.587 54.840 -0.075 0.000 1.050 304 L CB 0.791 42.737 42.059 -0.189 0.000 1.420 304 L HN -0.039 nan 8.230 nan 0.000 0.548 305 D N 0.274 120.672 120.400 -0.003 0.000 2.289 305 D HA -0.052 4.588 4.640 -0.000 0.000 0.207 305 D C 0.699 177.046 176.300 0.078 0.000 0.966 305 D CA 0.232 54.239 54.000 0.012 0.000 0.868 305 D CB 0.229 41.036 40.800 0.011 0.000 0.943 305 D HN 0.172 nan 8.370 nan 0.000 0.514 306 F N 2.391 122.320 119.950 -0.035 0.000 2.569 306 F HA 0.020 4.547 4.527 -0.000 0.000 0.395 306 F C -1.274 174.525 175.800 -0.002 0.000 1.028 306 F CA -1.548 56.444 58.000 -0.014 0.000 1.158 306 F CB 0.872 39.870 39.000 -0.004 0.000 1.023 306 F HN 0.023 nan 8.300 nan 0.000 0.547 307 P HA -0.043 nan 4.420 nan 0.000 0.247 307 P C -0.047 177.010 177.300 -0.405 0.000 1.225 307 P CA 0.560 63.468 63.100 -0.321 0.000 0.768 307 P CB 0.456 32.022 31.700 -0.223 0.000 1.020 308 S N -1.639 113.618 115.700 -0.737 0.000 3.132 308 S HA 0.683 5.153 4.470 -0.000 0.000 0.322 308 S C -1.374 173.180 174.600 -0.076 0.000 1.124 308 S CA -0.605 57.343 58.200 -0.419 0.000 0.906 308 S CB 1.427 64.367 63.200 -0.433 0.000 1.349 308 S HN -0.112 nan 8.310 nan 0.000 0.686 309 V N 0.106 120.105 119.914 0.143 0.000 3.167 309 V HA 0.674 4.794 4.120 -0.000 0.000 0.293 309 V C 0.016 176.223 176.094 0.188 0.000 1.379 309 V CA 0.001 62.422 62.300 0.202 0.000 1.019 309 V CB 1.382 33.203 31.823 -0.004 0.000 1.115 309 V HN 1.197 nan 8.190 nan 0.000 0.442 310 G N 4.715 113.620 108.800 0.175 0.000 2.305 310 G HA2 0.324 4.284 3.960 -0.000 0.000 0.243 310 G HA3 0.324 4.284 3.960 -0.000 0.000 0.243 310 G C -1.203 173.693 174.900 -0.006 0.000 1.288 310 G CA -0.041 45.118 45.100 0.098 0.000 0.901 310 G HN 0.687 nan 8.290 nan 0.000 0.516 311 P HA -0.203 nan 4.420 nan 0.000 0.216 311 P C 1.428 178.638 177.300 -0.151 0.000 1.150 311 P CA 1.149 64.264 63.100 0.025 0.000 0.837 311 P CB 0.261 32.105 31.700 0.239 0.000 0.786 312 Q N -1.085 118.352 119.800 -0.605 0.000 2.226 312 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 312 Q C 2.083 177.925 176.000 -0.265 0.000 0.975 312 Q CA 1.258 56.638 55.803 -0.705 0.000 0.866 312 Q CB -0.337 27.767 28.738 -1.056 0.000 0.915 312 Q HN 0.445 nan 8.270 nan 0.000 0.440 313 H N -1.227 117.760 119.070 -0.138 0.000 2.333 313 H HA 0.023 4.579 4.556 -0.000 0.000 0.302 313 H C 1.959 177.123 175.328 -0.273 0.000 1.075 313 H CA 1.101 57.088 56.048 -0.101 0.000 1.348 313 H CB 0.073 29.715 29.762 -0.200 0.000 1.393 313 H HN 0.349 nan 8.280 nan 0.000 0.509 314 A N 0.527 123.163 122.820 -0.306 0.000 1.940 314 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 314 A C 2.100 179.421 177.584 -0.439 0.000 1.176 314 A CA 1.781 53.418 52.037 -0.667 0.000 0.631 314 A CB -0.886 17.297 19.000 -1.361 0.000 0.814 314 A HN 0.577 nan 8.150 nan 0.000 0.446 315 Y N 0.333 120.520 120.300 -0.188 0.000 2.184 315 Y HA -0.052 4.498 4.550 0.000 0.000 0.290 315 Y C 1.884 177.880 175.900 0.160 0.000 1.129 315 Y CA 1.572 59.794 58.100 0.204 0.000 1.144 315 Y CB -0.434 38.243 38.460 0.360 0.000 0.995 315 Y HN 0.190 nan 8.280 nan 0.000 0.513 316 L N 0.473 121.654 121.223 -0.071 0.000 2.131 316 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 316 L C 2.266 179.136 176.870 0.001 0.000 1.092 316 L CA 1.694 56.475 54.840 -0.098 0.000 0.759 316 L CB -0.680 41.449 42.059 0.118 0.000 0.903 316 L HN 0.299 nan 8.230 nan 0.000 0.435 317 N N -0.123 118.644 118.700 0.111 0.000 2.106 317 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 317 N C 2.056 177.593 175.510 0.044 0.000 1.029 317 N CA 1.648 54.789 53.050 0.152 0.000 0.848 317 N CB -0.092 38.443 38.487 0.080 0.000 1.007 317 N HN 0.310 nan 8.380 nan 0.000 0.423 318 S N 0.642 116.362 115.700 0.033 0.000 2.383 318 S HA -0.170 4.300 4.470 -0.000 0.000 0.229 318 S C 2.029 176.641 174.600 0.019 0.000 1.030 318 S CA 1.346 59.597 58.200 0.085 0.000 1.002 318 S CB -1.046 62.309 63.200 0.260 0.000 0.829 318 S HN 0.585 nan 8.310 nan 0.000 0.467 319 I N -2.088 118.425 120.570 -0.094 0.000 3.564 319 I HA 0.481 4.651 4.170 -0.000 0.000 0.294 319 I C 1.622 177.702 176.117 -0.062 0.000 1.289 319 I CA 0.319 61.561 61.300 -0.096 0.000 1.325 319 I CB -0.812 37.064 38.000 -0.207 0.000 1.039 319 I HN 0.432 nan 8.210 nan 0.000 0.474 320 G N 2.142 110.913 108.800 -0.047 0.000 2.159 320 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.256 320 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.256 320 G C 0.993 175.858 174.900 -0.057 0.000 0.977 320 G CA 0.546 45.625 45.100 -0.034 0.000 0.652 320 G HN 0.443 nan 8.290 nan 0.000 0.531 321 R N 0.815 121.268 120.500 -0.078 0.000 2.092 321 R HA 0.490 4.830 4.340 -0.000 0.000 0.231 321 R C 1.422 177.642 176.300 -0.134 0.000 1.119 321 R CA 2.359 58.404 56.100 -0.091 0.000 0.970 321 R CB -0.414 29.835 30.300 -0.085 0.000 0.864 321 R HN 1.215 nan 8.270 nan 0.000 0.440 322 A N -0.323 122.427 122.820 -0.116 0.000 2.380 322 A HA 0.580 4.900 4.320 -0.000 0.000 0.315 322 A C -1.474 175.965 177.584 -0.241 0.000 1.101 322 A CA -0.846 51.041 52.037 -0.249 0.000 0.771 322 A CB 1.237 20.098 19.000 -0.232 0.000 1.287 322 A HN 0.262 nan 8.150 nan 0.000 0.436 323 D N 0.067 120.204 120.400 -0.439 0.000 2.350 323 D HA 0.538 5.178 4.640 -0.000 0.000 0.245 323 D C -1.610 174.319 176.300 -0.619 0.000 1.036 323 D CA 0.344 54.147 54.000 -0.328 0.000 0.848 323 D CB 1.678 42.363 40.800 -0.192 0.000 1.307 323 D HN 0.432 nan 8.370 nan 0.000 0.469 324 Y N -0.071 120.193 120.300 -0.061 0.000 2.446 324 Y HA 0.457 5.007 4.550 -0.000 0.000 0.345 324 Y C 0.431 176.272 175.900 -0.099 0.000 0.984 324 Y CA -0.867 57.188 58.100 -0.075 0.000 1.058 324 Y CB 1.987 40.407 38.460 -0.066 0.000 1.220 324 Y HN 0.150 nan 8.280 nan 0.000 0.455 325 V N -1.178 118.722 119.914 -0.022 0.000 3.156 325 V HA 0.956 5.076 4.120 -0.000 0.000 0.310 325 V C -0.619 175.475 176.094 0.001 0.000 1.234 325 V CA -1.023 61.245 62.300 -0.055 0.000 1.065 325 V CB 1.655 33.324 31.823 -0.256 0.000 1.088 325 V HN 0.774 nan 8.190 nan 0.000 0.451 326 S N 0.577 116.301 115.700 0.041 0.000 2.632 326 S HA 0.897 5.367 4.470 -0.000 0.000 0.289 326 S C -1.219 173.443 174.600 0.103 0.000 1.115 326 S CA -0.753 57.492 58.200 0.074 0.000 0.889 326 S CB 2.068 65.312 63.200 0.074 0.000 1.116 326 S HN 0.925 nan 8.310 nan 0.000 0.486 327 I N 2.451 123.114 120.570 0.155 0.000 2.534 327 I HA 0.344 4.514 4.170 -0.000 0.000 0.288 327 I C 0.612 176.830 176.117 0.168 0.000 1.077 327 I CA -0.171 61.223 61.300 0.157 0.000 1.051 327 I CB 2.011 40.110 38.000 0.165 0.000 1.234 327 I HN 1.076 nan 8.210 nan 0.000 0.425 328 T N 0.789 115.399 114.554 0.093 0.000 2.788 328 T HA 0.181 4.531 4.350 -0.000 0.000 0.287 328 T C 0.914 175.648 174.700 0.057 0.000 1.007 328 T CA -0.361 61.797 62.100 0.097 0.000 1.005 328 T CB 1.226 70.146 68.868 0.086 0.000 1.012 328 T HN 0.447 nan 8.240 nan 0.000 0.530 329 D N 0.635 121.090 120.400 0.092 0.000 2.103 329 D HA -0.106 4.534 4.640 -0.000 0.000 0.190 329 D C 1.790 178.098 176.300 0.013 0.000 0.997 329 D CA 1.458 55.494 54.000 0.059 0.000 0.833 329 D CB -0.483 40.394 40.800 0.127 0.000 0.961 329 D HN 0.625 nan 8.370 nan 0.000 0.447 330 D N 0.280 120.709 120.400 0.049 0.000 2.182 330 D HA -0.129 4.510 4.640 -0.000 0.000 0.201 330 D C 1.934 178.234 176.300 0.000 0.000 0.986 330 D CA 0.729 54.747 54.000 0.029 0.000 0.847 330 D CB -0.184 40.643 40.800 0.045 0.000 0.942 330 D HN 0.364 nan 8.370 nan 0.000 0.467 331 E N -0.120 120.072 120.200 -0.013 0.000 2.072 331 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 331 E C 2.036 178.587 176.600 -0.081 0.000 0.985 331 E CA 0.867 57.249 56.400 -0.029 0.000 0.801 331 E CB 0.032 29.724 29.700 -0.013 0.000 0.750 331 E HN 0.201 nan 8.360 nan 0.000 0.452 332 A N 0.379 123.081 122.820 -0.196 0.000 1.969 332 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 332 A C 1.965 179.499 177.584 -0.084 0.000 1.169 332 A CA 0.886 52.746 52.037 -0.295 0.000 0.635 332 A CB -0.326 18.215 19.000 -0.764 0.000 0.810 332 A HN 0.135 nan 8.150 nan 0.000 0.445 333 L N -0.073 121.116 121.223 -0.056 0.000 2.017 333 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 333 L C 2.504 179.422 176.870 0.079 0.000 1.073 333 L CA 1.989 56.823 54.840 -0.009 0.000 0.745 333 L CB -0.856 41.184 42.059 -0.031 0.000 0.894 333 L HN 0.464 nan 8.230 nan 0.000 0.432 334 E N 0.025 120.253 120.200 0.048 0.000 2.070 334 E HA -0.260 4.090 4.350 -0.000 0.000 0.197 334 E C 2.130 178.780 176.600 0.082 0.000 1.004 334 E CA 1.605 58.042 56.400 0.062 0.000 0.805 334 E CB 0.026 29.745 29.700 0.032 0.000 0.744 334 E HN 0.429 nan 8.360 nan 0.000 0.451 335 A N 0.249 123.108 122.820 0.065 0.000 1.972 335 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 335 A C 2.077 179.722 177.584 0.102 0.000 1.169 335 A CA 1.159 53.232 52.037 0.061 0.000 0.635 335 A CB -0.824 18.195 19.000 0.031 0.000 0.810 335 A HN 0.421 nan 8.150 nan 0.000 0.446 336 F N 0.388 120.331 119.950 -0.012 0.000 2.075 336 F HA -0.133 4.394 4.527 -0.000 0.000 0.297 336 F C 2.237 178.042 175.800 0.008 0.000 1.113 336 F CA 2.245 60.244 58.000 -0.002 0.000 1.218 336 F CB -0.154 38.842 39.000 -0.005 0.000 0.984 336 F HN 0.111 nan 8.300 nan 0.000 0.472 337 K N -0.444 120.146 120.400 0.316 0.000 2.032 337 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 337 K C 2.013 178.660 176.600 0.078 0.000 1.048 337 K CA 2.147 58.550 56.287 0.193 0.000 0.927 337 K CB -0.498 32.105 32.500 0.171 0.000 0.712 337 K HN 0.257 nan 8.250 nan 0.000 0.441 338 T N 1.524 116.136 114.554 0.098 0.000 2.720 338 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 338 T C 1.640 176.416 174.700 0.126 0.000 1.037 338 T CA 1.232 63.420 62.100 0.147 0.000 1.144 338 T CB -0.146 68.780 68.868 0.096 0.000 0.864 338 T HN 0.110 nan 8.240 nan 0.000 0.444 339 L N 0.357 121.585 121.223 0.007 0.000 2.156 339 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 339 L C 2.474 179.291 176.870 -0.089 0.000 1.095 339 L CA 1.313 56.129 54.840 -0.040 0.000 0.770 339 L CB -0.645 41.360 42.059 -0.091 0.000 0.914 339 L HN 0.307 nan 8.230 nan 0.000 0.439 340 C N -0.752 118.452 119.300 -0.159 0.000 2.436 340 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 340 C C 2.887 177.804 174.990 -0.121 0.000 1.241 340 C CA 0.558 59.471 59.018 -0.174 0.000 1.721 340 C CB -0.948 26.672 27.740 -0.200 0.000 2.043 340 C HN 0.482 nan 8.230 nan 0.000 0.472 341 R N 0.031 120.459 120.500 -0.121 0.000 2.075 341 R HA -0.073 4.266 4.340 -0.000 0.000 0.232 341 R C 1.651 177.738 176.300 -0.354 0.000 1.126 341 R CA 1.702 57.659 56.100 -0.239 0.000 0.963 341 R CB -0.518 29.603 30.300 -0.297 0.000 0.858 341 R HN 0.692 nan 8.270 nan 0.000 0.435 342 H N -2.002 117.040 119.070 -0.047 0.000 2.648 342 H HA 0.133 4.689 4.556 -0.000 0.000 0.265 342 H C 0.939 176.237 175.328 -0.050 0.000 0.961 342 H CA 0.408 56.429 56.048 -0.044 0.000 1.185 342 H CB 0.705 30.443 29.762 -0.040 0.000 1.449 342 H HN 0.054 nan 8.280 nan 0.000 0.523 343 E N -0.787 119.429 120.200 0.027 0.000 2.606 343 E HA 0.204 4.554 4.350 -0.000 0.000 0.224 343 E C 1.147 177.723 176.600 -0.039 0.000 0.930 343 E CA 0.476 56.871 56.400 -0.008 0.000 1.125 343 E CB 0.943 30.636 29.700 -0.012 0.000 1.123 343 E HN 0.358 nan 8.360 nan 0.000 0.522 344 G N 1.286 110.050 108.800 -0.059 0.000 2.179 344 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 344 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 344 G C 0.101 174.954 174.900 -0.078 0.000 1.010 344 G CA 0.686 45.744 45.100 -0.070 0.000 0.736 344 G HN 0.256 nan 8.290 nan 0.000 0.513 345 I N 0.433 120.946 120.570 -0.094 0.000 2.433 345 I HA 0.449 4.619 4.170 -0.000 0.000 0.292 345 I C 0.428 176.438 176.117 -0.177 0.000 1.001 345 I CA -1.110 60.128 61.300 -0.103 0.000 1.119 345 I CB 1.755 39.711 38.000 -0.074 0.000 1.289 345 I HN -0.078 nan 8.210 nan 0.000 0.438 346 I N 8.170 128.629 120.570 -0.185 0.000 2.291 346 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 346 I C -2.205 173.776 176.117 -0.227 0.000 1.050 346 I CA -1.696 59.419 61.300 -0.307 0.000 1.245 346 I CB 0.856 38.732 38.000 -0.205 0.000 1.405 346 I HN 0.246 nan 8.210 nan 0.000 0.478 347 P HA 0.293 nan 4.420 nan 0.000 0.286 347 P C -0.468 176.886 177.300 0.090 0.000 1.261 347 P CA -0.384 62.666 63.100 -0.084 0.000 0.821 347 P CB 1.637 33.289 31.700 -0.079 0.000 1.013 348 A N 3.039 125.938 122.820 0.132 0.000 2.466 348 A HA 0.088 4.408 4.320 -0.000 0.000 0.238 348 A C 1.622 179.356 177.584 0.250 0.000 1.074 348 A CA -0.242 51.910 52.037 0.191 0.000 0.774 348 A CB -0.592 18.486 19.000 0.129 0.000 1.015 348 A HN 0.663 nan 8.150 nan 0.000 0.498 349 L N 0.481 121.847 121.223 0.238 0.000 2.362 349 L HA -0.156 4.184 4.340 -0.000 0.000 0.219 349 L C 2.164 179.190 176.870 0.260 0.000 1.134 349 L CA 1.112 56.077 54.840 0.209 0.000 0.807 349 L CB -0.345 41.764 42.059 0.083 0.000 0.927 349 L HN 0.872 nan 8.230 nan 0.000 0.447 350 E N -0.247 120.067 120.200 0.189 0.000 2.008 350 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 350 E C 2.289 178.999 176.600 0.183 0.000 0.986 350 E CA 1.557 58.044 56.400 0.145 0.000 0.807 350 E CB -0.130 29.619 29.700 0.082 0.000 0.766 350 E HN 0.234 nan 8.360 nan 0.000 0.450 351 S N 0.498 116.280 115.700 0.136 0.000 2.400 351 S HA -0.159 4.311 4.470 -0.000 0.000 0.232 351 S C 2.047 176.725 174.600 0.130 0.000 1.025 351 S CA 1.092 59.356 58.200 0.106 0.000 0.993 351 S CB -0.347 62.900 63.200 0.078 0.000 0.808 351 S HN 0.105 nan 8.310 nan 0.000 0.478 352 S N 0.951 116.746 115.700 0.159 0.000 2.420 352 S HA -0.162 4.308 4.470 -0.000 0.000 0.237 352 S C 1.534 176.166 174.600 0.052 0.000 1.023 352 S CA 1.292 59.561 58.200 0.115 0.000 0.991 352 S CB -0.373 62.919 63.200 0.154 0.000 0.792 352 S HN 0.617 nan 8.310 nan 0.000 0.488 353 H N 1.135 120.242 119.070 0.062 0.000 2.389 353 H HA 0.165 4.721 4.556 -0.000 0.000 0.299 353 H C 2.319 177.686 175.328 0.065 0.000 1.081 353 H CA 1.293 57.373 56.048 0.054 0.000 1.345 353 H CB -0.368 29.412 29.762 0.029 0.000 1.393 353 H HN 0.412 nan 8.280 nan 0.000 0.520 354 A N 0.653 123.575 122.820 0.170 0.000 1.873 354 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 354 A C 2.344 179.996 177.584 0.114 0.000 1.186 354 A CA 1.080 53.191 52.037 0.124 0.000 0.616 354 A CB -0.815 18.234 19.000 0.083 0.000 0.823 354 A HN 0.395 nan 8.150 nan 0.000 0.442 355 L N -0.569 120.703 121.223 0.083 0.000 2.012 355 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 355 L C 2.989 179.886 176.870 0.045 0.000 1.073 355 L CA 1.510 56.382 54.840 0.053 0.000 0.748 355 L CB -0.521 41.559 42.059 0.036 0.000 0.891 355 L HN 0.455 nan 8.230 nan 0.000 0.431 356 A N -1.036 121.812 122.820 0.046 0.000 1.948 356 A HA -0.344 3.976 4.320 -0.000 0.000 0.220 356 A C 1.990 179.603 177.584 0.048 0.000 1.177 356 A CA 2.202 54.256 52.037 0.029 0.000 0.636 356 A CB -0.883 18.119 19.000 0.002 0.000 0.815 356 A HN 0.673 nan 8.150 nan 0.000 0.449 357 H N -0.554 118.525 119.070 0.016 0.000 2.363 357 H HA 0.207 4.763 4.556 -0.000 0.000 0.301 357 H C 2.180 177.511 175.328 0.004 0.000 1.074 357 H CA 1.513 57.570 56.048 0.014 0.000 1.354 357 H CB -0.225 29.552 29.762 0.025 0.000 1.397 357 H HN 0.382 nan 8.280 nan 0.000 0.516 358 A N 0.359 123.173 122.820 -0.010 0.000 1.933 358 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 358 A C 2.172 179.698 177.584 -0.097 0.000 1.175 358 A CA 1.421 53.425 52.037 -0.054 0.000 0.628 358 A CB -0.693 18.312 19.000 0.008 0.000 0.814 358 A HN 0.396 nan 8.150 nan 0.000 0.444 359 L N -0.236 120.942 121.223 -0.074 0.000 2.083 359 L HA -0.096 4.243 4.340 -0.000 0.000 0.209 359 L C 2.335 179.144 176.870 -0.102 0.000 1.083 359 L CA 1.966 56.762 54.840 -0.074 0.000 0.752 359 L CB -0.747 41.285 42.059 -0.046 0.000 0.899 359 L HN 0.401 nan 8.230 nan 0.000 0.433 360 K N -1.287 119.027 120.400 -0.144 0.000 2.057 360 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 360 K C 2.170 178.659 176.600 -0.185 0.000 1.050 360 K CA 1.286 57.478 56.287 -0.159 0.000 0.935 360 K CB -0.066 32.322 32.500 -0.186 0.000 0.715 360 K HN 0.183 nan 8.250 nan 0.000 0.439 361 M N 0.301 119.738 119.600 -0.272 0.000 2.080 361 M HA -0.246 4.234 4.480 -0.000 0.000 0.260 361 M C 2.319 178.550 176.300 -0.116 0.000 1.068 361 M CA 1.697 56.873 55.300 -0.208 0.000 1.109 361 M CB -0.116 32.356 32.600 -0.214 0.000 1.342 361 M HN 0.272 nan 8.290 nan 0.000 0.405 362 M N -0.559 118.979 119.600 -0.102 0.000 2.062 362 M HA -0.239 4.241 4.480 -0.000 0.000 0.259 362 M C 2.201 178.462 176.300 -0.065 0.000 1.076 362 M CA 1.847 57.103 55.300 -0.073 0.000 1.122 362 M CB -0.203 32.355 32.600 -0.071 0.000 1.312 362 M HN 0.075 nan 8.290 nan 0.000 0.412 363 R N -0.104 120.355 120.500 -0.069 0.000 2.103 363 R HA -0.194 4.146 4.340 -0.000 0.000 0.242 363 R C 2.018 178.289 176.300 -0.048 0.000 1.142 363 R CA 2.064 58.130 56.100 -0.056 0.000 0.960 363 R CB -0.282 29.984 30.300 -0.056 0.000 0.858 363 R HN 0.528 nan 8.270 nan 0.000 0.439 364 E N -0.338 119.829 120.200 -0.055 0.000 2.208 364 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 364 E C 0.173 176.751 176.600 -0.036 0.000 0.988 364 E CA 0.791 57.165 56.400 -0.043 0.000 0.828 364 E CB 0.395 30.065 29.700 -0.049 0.000 0.763 364 E HN 0.237 nan 8.360 nan 0.000 0.478 365 Q N -0.607 119.169 119.800 -0.041 0.000 3.557 365 Q HA 0.104 4.444 4.340 -0.000 0.000 0.264 365 Q C -2.170 173.810 176.000 -0.034 0.000 0.850 365 Q CA -1.083 54.700 55.803 -0.033 0.000 0.833 365 Q CB 1.517 30.235 28.738 -0.032 0.000 1.505 365 Q HN 0.104 nan 8.270 nan 0.000 0.402 366 P HA -0.157 nan 4.420 nan 0.000 0.225 366 P C 0.574 177.857 177.300 -0.028 0.000 1.148 366 P CA 1.125 64.204 63.100 -0.034 0.000 0.779 366 P CB 0.617 32.297 31.700 -0.033 0.000 0.780 367 E N -0.659 119.526 120.200 -0.024 0.000 2.474 367 E HA 0.088 4.438 4.350 -0.000 0.000 0.195 367 E C 0.722 177.311 176.600 -0.018 0.000 1.039 367 E CA 0.020 56.408 56.400 -0.020 0.000 0.881 367 E CB -0.253 29.438 29.700 -0.016 0.000 0.970 367 E HN 0.080 nan 8.360 nan 0.000 0.486 368 K N 1.467 121.855 120.400 -0.021 0.000 2.297 368 K HA 0.068 4.388 4.320 -0.000 0.000 0.286 368 K C -0.358 176.230 176.600 -0.019 0.000 1.053 368 K CA -0.058 56.218 56.287 -0.020 0.000 0.940 368 K CB 0.579 33.065 32.500 -0.023 0.000 1.019 368 K HN 0.067 nan 8.250 nan 0.000 0.475 369 E N 3.329 123.521 120.200 -0.015 0.000 2.290 369 E HA 0.009 4.359 4.350 -0.000 0.000 0.277 369 E C -0.866 175.727 176.600 -0.012 0.000 1.035 369 E CA 0.270 56.663 56.400 -0.011 0.000 0.873 369 E CB 0.751 30.447 29.700 -0.007 0.000 1.029 369 E HN 0.411 nan 8.360 nan 0.000 0.419 370 Q N 3.161 122.955 119.800 -0.009 0.000 2.295 370 Q HA 0.290 4.630 4.340 -0.000 0.000 0.268 370 Q C -1.796 174.208 176.000 0.005 0.000 1.010 370 Q CA -0.820 54.977 55.803 -0.010 0.000 0.856 370 Q CB 1.671 30.398 28.738 -0.018 0.000 1.349 370 Q HN 0.353 nan 8.270 nan 0.000 0.412 371 L N 4.366 125.593 121.223 0.007 0.000 2.301 371 L HA 0.484 4.824 4.340 -0.000 0.000 0.278 371 L C -1.994 174.887 176.870 0.018 0.000 1.022 371 L CA -0.358 54.502 54.840 0.035 0.000 0.854 371 L CB 0.739 42.812 42.059 0.024 0.000 1.226 371 L HN 0.457 nan 8.230 nan 0.000 0.429 372 L N 5.321 126.574 121.223 0.049 0.000 2.334 372 L HA 0.688 5.028 4.340 -0.000 0.000 0.273 372 L C -0.482 176.434 176.870 0.076 0.000 1.013 372 L CA -0.603 54.256 54.840 0.032 0.000 0.816 372 L CB 2.162 44.233 42.059 0.021 0.000 1.278 372 L HN 0.268 nan 8.230 nan 0.000 0.431 373 V N 3.236 123.170 119.914 0.033 0.000 2.482 373 V HA 0.523 4.643 4.120 -0.000 0.000 0.295 373 V C -0.332 175.795 176.094 0.055 0.000 1.026 373 V CA -0.731 61.605 62.300 0.059 0.000 0.856 373 V CB 2.086 33.913 31.823 0.007 0.000 1.001 373 V HN 0.431 nan 8.190 nan 0.000 0.424 374 V N 3.710 123.667 119.914 0.072 0.000 2.532 374 V HA 0.448 4.568 4.120 -0.000 0.000 0.295 374 V C 0.039 176.171 176.094 0.064 0.000 1.041 374 V CA -0.664 61.675 62.300 0.065 0.000 0.926 374 V CB 2.145 34.002 31.823 0.057 0.000 0.992 374 V HN 0.886 nan 8.190 nan 0.000 0.457 375 N N 3.612 122.344 118.700 0.052 0.000 2.437 375 N HA 0.234 4.974 4.740 -0.000 0.000 0.243 375 N C -0.805 174.719 175.510 0.023 0.000 1.041 375 N CA -0.342 52.729 53.050 0.036 0.000 0.940 375 N CB 0.917 39.407 38.487 0.005 0.000 1.133 375 N HN 0.512 nan 8.380 nan 0.000 0.506 376 L N 3.807 125.052 121.223 0.036 0.000 2.375 376 L HA 0.202 4.542 4.340 -0.000 0.000 0.276 376 L C 1.361 178.255 176.870 0.040 0.000 1.162 376 L CA 0.163 55.025 54.840 0.036 0.000 0.991 376 L CB -0.273 41.807 42.059 0.034 0.000 1.315 376 L HN 0.654 nan 8.230 nan 0.000 0.431 377 S N 1.304 117.019 115.700 0.025 0.000 2.474 377 S HA 0.244 4.714 4.470 -0.000 0.000 0.235 377 S C 0.844 175.536 174.600 0.154 0.000 0.997 377 S CA 0.348 58.575 58.200 0.046 0.000 0.949 377 S CB -0.235 62.899 63.200 -0.110 0.000 0.766 377 S HN 0.691 nan 8.310 nan 0.000 0.517 378 G N -0.266 108.596 108.800 0.104 0.000 2.559 378 G HA2 0.562 4.522 3.960 -0.000 0.000 0.291 378 G HA3 0.562 4.522 3.960 -0.000 0.000 0.291 378 G C -1.597 173.342 174.900 0.065 0.000 1.424 378 G CA -1.218 43.940 45.100 0.096 0.000 0.786 378 G HN 0.210 nan 8.290 nan 0.000 0.485 379 R N -1.043 119.489 120.500 0.053 0.000 2.459 379 R HA 0.527 4.867 4.340 -0.000 0.000 0.281 379 R C 1.186 177.525 176.300 0.065 0.000 1.050 379 R CA 0.427 56.549 56.100 0.038 0.000 1.055 379 R CB 1.255 31.569 30.300 0.023 0.000 1.045 379 R HN 0.605 nan 8.270 nan 0.000 0.495 380 G N 1.220 110.060 108.800 0.067 0.000 3.277 380 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.243 380 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.243 380 G C 0.275 175.267 174.900 0.154 0.000 1.107 380 G CA -0.211 44.987 45.100 0.164 0.000 0.771 380 G HN 0.647 nan 8.290 nan 0.000 0.544 381 D N 1.104 121.546 120.400 0.071 0.000 2.190 381 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 381 D C 2.058 178.384 176.300 0.044 0.000 0.992 381 D CA 0.850 54.873 54.000 0.039 0.000 0.854 381 D CB 0.148 40.959 40.800 0.017 0.000 0.936 381 D HN 0.366 nan 8.370 nan 0.000 0.462 382 K N 0.581 121.021 120.400 0.066 0.000 2.152 382 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 382 K C 0.822 177.469 176.600 0.079 0.000 1.048 382 K CA 1.159 57.489 56.287 0.071 0.000 0.933 382 K CB 0.220 32.758 32.500 0.064 0.000 0.721 382 K HN 0.050 nan 8.250 nan 0.000 0.447 383 D N 0.454 120.904 120.400 0.084 0.000 2.340 383 D HA -0.014 4.626 4.640 -0.000 0.000 0.217 383 D C 1.566 177.853 176.300 -0.021 0.000 1.081 383 D CA 0.041 54.060 54.000 0.032 0.000 0.842 383 D CB 0.336 41.137 40.800 0.000 0.000 0.934 383 D HN 0.151 nan 8.370 nan 0.000 0.511 384 I N 0.471 121.028 120.570 -0.022 0.000 2.163 384 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 384 I C 2.157 178.177 176.117 -0.161 0.000 1.085 384 I CA 1.259 62.477 61.300 -0.136 0.000 1.347 384 I CB -1.185 36.617 38.000 -0.329 0.000 1.044 384 I HN -0.007 nan 8.210 nan 0.000 0.408 385 F N 1.135 121.122 119.950 0.062 0.000 2.186 385 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 385 F C 2.685 178.533 175.800 0.080 0.000 1.090 385 F CA 1.471 59.533 58.000 0.102 0.000 1.307 385 F CB -0.878 38.167 39.000 0.076 0.000 1.019 385 F HN 0.024 nan 8.300 nan 0.000 0.489 386 T N -0.221 114.438 114.554 0.175 0.000 2.674 386 T HA -0.161 4.189 4.350 -0.000 0.000 0.265 386 T C 2.099 176.800 174.700 0.001 0.000 1.039 386 T CA 1.565 63.706 62.100 0.068 0.000 1.150 386 T CB -0.633 68.243 68.868 0.013 0.000 0.864 386 T HN 0.017 nan 8.240 nan 0.000 0.427 387 V N 1.135 120.992 119.914 -0.094 0.000 2.913 387 V HA -0.141 3.979 4.120 -0.000 0.000 0.260 387 V C 2.191 178.281 176.094 -0.007 0.000 1.098 387 V CA 1.700 63.898 62.300 -0.169 0.000 1.121 387 V CB -0.742 30.798 31.823 -0.472 0.000 0.714 387 V HN 0.574 nan 8.190 nan 0.000 0.487 388 H N 0.174 119.225 119.070 -0.032 0.000 2.415 388 H HA 0.046 4.602 4.556 -0.000 0.000 0.297 388 H C 1.006 176.359 175.328 0.042 0.000 1.048 388 H CA 0.831 56.889 56.048 0.018 0.000 1.365 388 H CB 0.030 29.821 29.762 0.049 0.000 1.421 388 H HN 0.417 nan 8.280 nan 0.000 0.533 389 D N 0.000 120.332 120.400 -0.113 0.000 6.856 389 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 389 D CA 0.000 53.902 54.000 -0.163 0.000 0.868 389 D CB 0.000 40.772 40.800 -0.046 0.000 0.688 389 D HN 0.000 nan 8.370 nan 0.000 0.683