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 2jcc_1_M DATA FIRST_RESID 1 DATA SEQUENCE EAAVTQSPRS KVAVTGGKVT LScHQTNNHD YMYWYRQDTG HGLRLIHYSY DATA SEQUENCE VADSTEKGDI PDGXYKASRP SQENFSLILE LASLSQTAVY FcASSDWVSY DATA SEQUENCE XXXXEQYFGP GTRLTLEDLR NVTPPKVSLF EPSKAEIANK QKATLVcLAR DATA SEQUENCE GFFPDHVELS WWVNGKEVHS GVSTDPQAYK ESXXXNYXSY ALSSRLRVSA DATA SEQUENCE TFWHNPRNHF RcQVQFHGLS EEDKWPEGSP KPVTQNISAE AWGRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.473 176.600 -0.212 0.000 1.382 1 E CA 0.000 56.322 56.400 -0.130 0.000 0.976 1 E CB 0.000 29.643 29.700 -0.095 0.000 0.812 2 A N 1.070 123.660 122.820 -0.383 0.000 2.302 2 A HA 0.804 5.125 4.320 0.002 0.000 0.295 2 A C 0.152 177.551 177.584 -0.308 0.000 1.235 2 A CA 0.317 52.050 52.037 -0.507 0.000 0.876 2 A CB 0.400 18.761 19.000 -1.064 0.000 1.133 2 A HN 0.312 nan 8.150 nan 0.000 0.533 3 A N 2.808 125.519 122.820 -0.181 0.000 2.342 3 A HA 0.713 5.034 4.320 0.002 0.000 0.323 3 A C -0.582 176.979 177.584 -0.037 0.000 1.125 3 A CA -0.457 51.542 52.037 -0.063 0.000 0.785 3 A CB 1.247 20.227 19.000 -0.034 0.000 1.221 3 A HN 0.974 nan 8.150 nan 0.000 0.463 4 V N 1.574 121.507 119.914 0.032 0.000 2.680 4 V HA 0.773 4.894 4.120 0.002 0.000 0.309 4 V C 0.257 176.401 176.094 0.083 0.000 1.052 4 V CA -0.218 62.109 62.300 0.045 0.000 0.908 4 V CB 2.060 33.925 31.823 0.071 0.000 1.001 4 V HN 1.127 nan 8.190 nan 0.000 0.431 5 T N 1.437 116.051 114.554 0.100 0.000 2.876 5 T HA 0.739 5.090 4.350 0.002 0.000 0.289 5 T C -0.933 173.841 174.700 0.123 0.000 1.014 5 T CA -0.827 61.344 62.100 0.118 0.000 0.986 5 T CB 1.966 70.912 68.868 0.130 0.000 1.021 5 T HN 0.616 nan 8.240 nan 0.000 0.458 6 Q N 1.280 121.149 119.800 0.115 0.000 2.365 6 Q HA 0.686 5.027 4.340 0.002 0.000 0.269 6 Q C -0.939 175.126 176.000 0.107 0.000 1.061 6 Q CA -1.058 54.828 55.803 0.139 0.000 0.816 6 Q CB 2.375 31.208 28.738 0.158 0.000 1.325 6 Q HN 0.959 nan 8.270 nan 0.000 0.446 7 S N 0.846 116.615 115.700 0.114 0.000 2.536 7 S HA 0.687 5.158 4.470 0.002 0.000 0.271 7 S C -2.854 171.776 174.600 0.050 0.000 1.134 7 S CA -1.390 56.847 58.200 0.062 0.000 0.897 7 S CB 2.034 65.258 63.200 0.040 0.000 1.094 7 S HN 0.333 nan 8.310 nan 0.000 0.473 8 P HA 0.363 nan 4.420 nan 0.000 0.274 8 P C 0.211 177.503 177.300 -0.013 0.000 1.237 8 P CA -0.574 62.525 63.100 -0.001 0.000 0.793 8 P CB 0.688 32.380 31.700 -0.013 0.000 0.977 9 R N -0.293 120.183 120.500 -0.041 0.000 2.193 9 R HA 0.104 4.445 4.340 0.002 0.000 0.213 9 R C 0.979 177.182 176.300 -0.161 0.000 1.055 9 R CA 0.744 56.792 56.100 -0.087 0.000 0.995 9 R CB -0.393 29.847 30.300 -0.099 0.000 0.893 9 R HN 0.550 nan 8.270 nan 0.000 0.459 10 S N 0.118 115.731 115.700 -0.145 0.000 2.533 10 S HA 0.531 5.002 4.470 0.002 0.000 0.271 10 S C -1.764 172.830 174.600 -0.009 0.000 1.143 10 S CA -0.803 57.314 58.200 -0.139 0.000 0.891 10 S CB 1.741 64.770 63.200 -0.286 0.000 1.105 10 S HN 0.030 nan 8.310 nan 0.000 0.468 11 K N 2.702 123.145 120.400 0.073 0.000 2.535 11 K HA 0.673 4.994 4.320 0.002 0.000 0.251 11 K C -2.102 174.550 176.600 0.086 0.000 0.942 11 K CA -0.511 55.809 56.287 0.056 0.000 0.798 11 K CB 1.861 34.366 32.500 0.008 0.000 1.267 11 K HN 0.466 nan 8.250 nan 0.000 0.434 12 V N 3.024 122.934 119.914 -0.007 0.000 2.409 12 V HA 0.916 5.037 4.120 0.002 0.000 0.291 12 V C -0.523 175.567 176.094 -0.007 0.000 1.020 12 V CA -0.494 61.770 62.300 -0.059 0.000 0.848 12 V CB 1.119 32.844 31.823 -0.163 0.000 0.990 12 V HN 0.916 nan 8.190 nan 0.000 0.430 13 A N 4.030 126.857 122.820 0.012 0.000 2.527 13 A HA 0.912 5.233 4.320 0.002 0.000 0.293 13 A C -1.119 176.491 177.584 0.043 0.000 1.117 13 A CA -0.659 51.393 52.037 0.024 0.000 0.723 13 A CB 2.170 21.176 19.000 0.010 0.000 1.313 13 A HN 0.752 nan 8.150 nan 0.000 0.411 14 V N 0.850 120.791 119.914 0.044 0.000 2.732 14 V HA 0.630 4.751 4.120 0.002 0.000 0.310 14 V C 0.658 176.774 176.094 0.036 0.000 1.053 14 V CA 0.224 62.556 62.300 0.054 0.000 0.957 14 V CB 1.901 33.760 31.823 0.059 0.000 1.018 14 V HN 1.306 nan 8.190 nan 0.000 0.452 15 T N 2.409 116.988 114.554 0.041 0.000 2.867 15 T HA 0.450 4.801 4.350 0.002 0.000 0.297 15 T C 1.069 175.776 174.700 0.011 0.000 0.989 15 T CA 0.435 62.550 62.100 0.025 0.000 1.159 15 T CB 0.612 69.499 68.868 0.032 0.000 0.928 15 T HN 2.183 nan 8.240 nan 0.000 0.538 16 G N 1.986 110.784 108.800 -0.004 0.000 2.176 16 G HA2 -0.035 3.926 3.960 0.002 0.000 0.232 16 G HA3 -0.035 3.926 3.960 0.002 0.000 0.232 16 G C 0.359 175.251 174.900 -0.013 0.000 0.986 16 G CA -0.176 44.918 45.100 -0.010 0.000 0.643 16 G HN 1.315 nan 8.290 nan 0.000 0.522 17 G N -0.295 108.498 108.800 -0.012 0.000 2.437 17 G HA2 0.561 4.522 3.960 0.002 0.000 0.319 17 G HA3 0.561 4.522 3.960 0.002 0.000 0.319 17 G C -0.206 174.675 174.900 -0.032 0.000 1.158 17 G CA -0.200 44.891 45.100 -0.015 0.000 0.899 17 G HN 0.379 nan 8.290 nan 0.000 0.502 18 K N 0.460 120.839 120.400 -0.035 0.000 2.297 18 K HA 0.410 4.731 4.320 0.002 0.000 0.286 18 K C -0.801 175.763 176.600 -0.060 0.000 1.053 18 K CA -0.283 55.974 56.287 -0.051 0.000 0.940 18 K CB 0.796 33.269 32.500 -0.045 0.000 1.019 18 K HN 0.149 nan 8.250 nan 0.000 0.475 19 V N 3.753 123.615 119.914 -0.087 0.000 2.444 19 V HA 0.258 4.379 4.120 0.002 0.000 0.294 19 V C -0.545 175.460 176.094 -0.150 0.000 1.022 19 V CA -0.793 61.441 62.300 -0.108 0.000 0.850 19 V CB 1.894 33.644 31.823 -0.122 0.000 0.992 19 V HN 0.795 nan 8.190 nan 0.000 0.426 20 T N 6.624 121.094 114.554 -0.139 0.000 2.791 20 T HA 0.611 4.962 4.350 0.002 0.000 0.288 20 T C -0.349 174.247 174.700 -0.174 0.000 0.999 20 T CA -0.297 61.705 62.100 -0.164 0.000 0.952 20 T CB 0.671 69.476 68.868 -0.106 0.000 0.938 20 T HN 0.355 nan 8.240 nan 0.000 0.444 21 L N 2.430 123.482 121.223 -0.285 0.000 2.325 21 L HA 0.623 4.964 4.340 0.002 0.000 0.279 21 L C 0.395 177.230 176.870 -0.057 0.000 1.054 21 L CA -0.724 53.975 54.840 -0.235 0.000 0.804 21 L CB 1.437 43.201 42.059 -0.492 0.000 1.200 21 L HN 0.527 nan 8.230 nan 0.000 0.436 22 S N 0.953 116.742 115.700 0.148 0.000 2.501 22 S HA 0.527 4.998 4.470 0.002 0.000 0.301 22 S C -0.940 173.883 174.600 0.373 0.000 1.096 22 S CA -0.555 57.795 58.200 0.250 0.000 1.063 22 S CB 1.988 65.268 63.200 0.134 0.000 1.042 22 S HN 0.698 nan 8.310 nan 0.000 0.494 23 c N 3.815 122.621 118.600 0.344 0.000 2.563 23 c HA 0.699 5.270 4.570 0.002 0.000 0.314 23 c C -1.174 173.042 174.090 0.209 0.000 1.199 23 c CA -0.380 56.056 56.329 0.179 0.000 1.564 23 c CB 0.865 43.324 42.510 -0.086 0.000 2.173 23 c HN 1.030 nan 8.230 nan 0.000 0.485 24 H N 5.317 124.418 119.070 0.052 0.000 2.856 24 H HA 0.482 5.039 4.556 0.002 0.000 0.355 24 H C -1.769 173.566 175.328 0.013 0.000 1.079 24 H CA -0.029 56.043 56.048 0.040 0.000 1.240 24 H CB 2.112 31.897 29.762 0.038 0.000 1.701 24 H HN 0.846 nan 8.280 nan 0.000 0.527 25 Q N 3.601 123.060 119.800 -0.569 0.000 2.309 25 Q HA 0.196 4.537 4.340 0.002 0.000 0.273 25 Q C -0.880 174.839 176.000 -0.467 0.000 1.040 25 Q CA -0.501 55.069 55.803 -0.388 0.000 0.834 25 Q CB 2.012 30.636 28.738 -0.190 0.000 1.345 25 Q HN 0.843 nan 8.270 nan 0.000 0.414 26 T N -0.316 114.037 114.554 -0.334 0.000 3.044 26 T HA 0.182 4.533 4.350 0.002 0.000 0.260 26 T C 0.520 175.082 174.700 -0.229 0.000 1.019 26 T CA -0.131 61.825 62.100 -0.240 0.000 0.921 26 T CB 0.009 68.798 68.868 -0.132 0.000 1.053 26 T HN 0.529 nan 8.240 nan 0.000 0.533 27 N N 2.820 121.314 118.700 -0.343 0.000 2.609 27 N HA -0.049 4.692 4.740 0.002 0.000 0.190 27 N C 0.660 175.938 175.510 -0.387 0.000 1.157 27 N CA 0.444 53.192 53.050 -0.504 0.000 0.918 27 N CB -0.475 37.393 38.487 -1.031 0.000 0.978 27 N HN 0.463 nan 8.380 nan 0.000 0.448 28 N N 0.824 119.399 118.700 -0.208 0.000 2.754 28 N HA -0.213 4.528 4.740 0.002 0.000 0.248 28 N C -1.310 174.270 175.510 0.116 0.000 1.093 28 N CA 0.555 53.579 53.050 -0.044 0.000 0.699 28 N CB -2.114 36.372 38.487 -0.002 0.000 1.016 28 N HN 0.559 nan 8.380 nan 0.000 0.552 29 H N -0.502 118.564 119.070 -0.007 0.000 2.489 29 H HA 0.152 4.709 4.556 0.001 0.000 0.322 29 H C 0.468 175.792 175.328 -0.007 0.000 1.091 29 H CA -0.991 55.080 56.048 0.039 0.000 1.291 29 H CB 1.056 30.856 29.762 0.064 0.000 1.436 29 H HN 0.097 nan 8.280 nan 0.000 0.480 30 D N 2.182 122.651 120.400 0.116 0.000 2.277 30 D HA -0.069 4.572 4.640 0.002 0.000 0.208 30 D C -0.333 175.772 176.300 -0.324 0.000 0.962 30 D CA 1.041 54.960 54.000 -0.136 0.000 0.865 30 D CB 0.345 41.006 40.800 -0.230 0.000 0.939 30 D HN 0.439 nan 8.370 nan 0.000 0.510 31 Y N 0.024 120.293 120.300 -0.051 0.000 2.328 31 Y HA 0.467 5.018 4.550 0.001 0.000 0.337 31 Y C 0.489 176.195 175.900 -0.323 0.000 1.008 31 Y CA -0.411 57.573 58.100 -0.193 0.000 1.129 31 Y CB 1.195 39.599 38.460 -0.092 0.000 1.185 31 Y HN -0.355 nan 8.280 nan 0.000 0.476 32 M N 3.415 122.704 119.600 -0.518 0.000 2.550 32 M HA 0.543 5.024 4.480 0.002 0.000 0.292 32 M C -1.729 174.145 176.300 -0.710 0.000 1.221 32 M CA -0.760 54.239 55.300 -0.502 0.000 0.873 32 M CB 2.689 35.066 32.600 -0.373 0.000 1.727 32 M HN 0.526 nan 8.290 nan 0.000 0.459 33 Y N -0.853 119.494 120.300 0.078 0.000 2.553 33 Y HA 0.542 5.092 4.550 0.001 0.000 0.347 33 Y C -1.525 174.366 175.900 -0.015 0.000 1.019 33 Y CA -0.967 57.194 58.100 0.101 0.000 1.032 33 Y CB 1.447 39.807 38.460 -0.167 0.000 1.284 33 Y HN 0.642 nan 8.280 nan 0.000 0.466 34 W N 2.141 123.574 121.300 0.222 0.000 2.475 34 W HA 0.603 5.264 4.660 0.002 0.000 0.320 34 W C -1.425 175.084 176.519 -0.018 0.000 1.022 34 W CA -0.558 56.850 57.345 0.106 0.000 1.240 34 W CB 1.139 30.588 29.460 -0.019 0.000 1.328 34 W HN 0.421 nan 8.180 nan 0.000 0.439 35 Y N 2.252 122.877 120.300 0.541 0.000 2.534 35 Y HA 0.639 5.190 4.550 0.002 0.000 0.329 35 Y C 0.459 176.580 175.900 0.368 0.000 1.154 35 Y CA -1.256 57.083 58.100 0.399 0.000 1.192 35 Y CB 1.624 40.320 38.460 0.395 0.000 1.275 35 Y HN 0.313 nan 8.280 nan 0.000 0.491 36 R N 0.774 121.473 120.500 0.332 0.000 2.807 36 R HA 0.574 4.915 4.340 0.002 0.000 0.276 36 R C -1.558 174.779 176.300 0.062 0.000 0.979 36 R CA -1.136 54.960 56.100 -0.008 0.000 0.928 36 R CB 1.956 32.033 30.300 -0.373 0.000 1.191 36 R HN 0.671 nan 8.270 nan 0.000 0.471 37 Q N 1.887 121.680 119.800 -0.012 0.000 2.333 37 Q HA 0.273 4.614 4.340 0.002 0.000 0.268 37 Q C -1.537 174.457 176.000 -0.011 0.000 1.007 37 Q CA -0.664 55.176 55.803 0.061 0.000 0.810 37 Q CB 1.633 30.491 28.738 0.201 0.000 1.264 37 Q HN 0.710 nan 8.270 nan 0.000 0.452 38 D N 3.484 123.899 120.400 0.025 0.000 2.964 38 D HA 0.173 4.814 4.640 0.002 0.000 0.234 38 D C -0.780 175.572 176.300 0.087 0.000 1.223 38 D CA -0.497 53.522 54.000 0.032 0.000 0.889 38 D CB 1.978 42.777 40.800 -0.002 0.000 1.609 38 D HN 0.430 nan 8.370 nan 0.000 0.523 39 T N 0.261 114.855 114.554 0.067 0.000 2.934 39 T HA 0.372 4.723 4.350 0.002 0.000 0.306 39 T C 1.435 176.198 174.700 0.105 0.000 1.042 39 T CA 0.981 63.117 62.100 0.060 0.000 1.145 39 T CB 0.702 69.592 68.868 0.035 0.000 0.982 39 T HN 0.776 nan 8.240 nan 0.000 0.544 40 G N 1.838 110.665 108.800 0.045 0.000 2.157 40 G HA2 -0.263 3.698 3.960 0.002 0.000 0.248 40 G HA3 -0.263 3.698 3.960 0.002 0.000 0.248 40 G C 0.304 175.067 174.900 -0.230 0.000 0.979 40 G CA 0.655 45.735 45.100 -0.033 0.000 0.650 40 G HN 0.901 nan 8.290 nan 0.000 0.529 41 H N -2.231 116.839 119.070 0.001 0.000 3.840 41 H HA 0.416 4.973 4.556 0.002 0.000 0.253 41 H C 1.959 177.288 175.328 0.002 0.000 1.059 41 H CA 1.406 57.459 56.048 0.008 0.000 1.141 41 H CB 0.510 30.284 29.762 0.020 0.000 1.385 41 H HN 1.377 nan 8.280 nan 0.000 0.744 42 G N 1.307 110.163 108.800 0.094 0.000 2.687 42 G HA2 -0.305 3.656 3.960 0.002 0.000 0.303 42 G HA3 -0.305 3.656 3.960 0.002 0.000 0.303 42 G C -0.636 174.283 174.900 0.032 0.000 1.209 42 G CA 0.285 45.399 45.100 0.022 0.000 0.968 42 G HN 0.230 nan 8.290 nan 0.000 0.549 43 L N 1.390 122.627 121.223 0.023 0.000 2.457 43 L HA 0.734 5.075 4.340 0.002 0.000 0.266 43 L C -0.002 176.964 176.870 0.160 0.000 0.979 43 L CA -0.401 54.460 54.840 0.036 0.000 0.857 43 L CB 1.608 43.565 42.059 -0.170 0.000 1.213 43 L HN 0.659 nan 8.230 nan 0.000 0.418 44 R N 3.308 123.972 120.500 0.273 0.000 2.711 44 R HA 0.668 5.009 4.340 0.002 0.000 0.284 44 R C -1.316 175.204 176.300 0.367 0.000 0.968 44 R CA -1.141 55.127 56.100 0.282 0.000 0.924 44 R CB 2.484 32.889 30.300 0.174 0.000 1.162 44 R HN 0.403 nan 8.270 nan 0.000 0.465 45 L N 3.002 124.374 121.223 0.248 0.000 2.312 45 L HA 0.340 4.681 4.340 0.002 0.000 0.281 45 L C 0.275 177.165 176.870 0.032 0.000 1.070 45 L CA 0.368 55.231 54.840 0.037 0.000 0.805 45 L CB 1.052 43.103 42.059 -0.014 0.000 1.174 45 L HN 0.725 nan 8.230 nan 0.000 0.434 46 I N 2.731 123.303 120.570 0.003 0.000 3.194 46 I HA 0.191 4.362 4.170 0.002 0.000 0.271 46 I C 0.077 176.062 176.117 -0.221 0.000 1.150 46 I CA -0.116 61.117 61.300 -0.111 0.000 1.440 46 I CB 0.103 37.972 38.000 -0.219 0.000 1.276 46 I HN 0.483 nan 8.210 nan 0.000 0.457 47 H N -0.854 118.353 119.070 0.228 0.000 3.037 47 H HA 0.428 4.985 4.556 0.002 0.000 0.355 47 H C -1.652 173.986 175.328 0.518 0.000 1.263 47 H CA -0.575 55.662 56.048 0.315 0.000 1.129 47 H CB 2.390 32.312 29.762 0.266 0.000 1.861 47 H HN -0.010 nan 8.280 nan 0.000 0.546 48 Y N -1.159 119.381 120.300 0.400 0.000 2.728 48 Y HA 0.680 5.231 4.550 0.002 0.000 0.330 48 Y C -0.982 174.837 175.900 -0.136 0.000 1.234 48 Y CA -1.092 57.087 58.100 0.131 0.000 1.070 48 Y CB 1.573 40.047 38.460 0.023 0.000 1.300 48 Y HN 0.468 nan 8.280 nan 0.000 0.467 49 S N 0.087 115.542 115.700 -0.410 0.000 2.566 49 S HA 0.391 4.862 4.470 0.002 0.000 0.273 49 S C -1.090 173.248 174.600 -0.436 0.000 1.157 49 S CA -0.507 57.331 58.200 -0.604 0.000 0.938 49 S CB 0.386 63.026 63.200 -0.932 0.000 1.087 49 S HN 0.953 nan 8.310 nan 0.000 0.474 50 Y N 3.250 123.353 120.300 -0.329 0.000 2.444 50 Y HA 0.744 5.295 4.550 0.001 0.000 0.249 50 Y C 0.193 175.768 175.900 -0.541 0.000 1.134 50 Y CA -0.380 57.397 58.100 -0.539 0.000 1.261 50 Y CB 0.037 38.335 38.460 -0.271 0.000 1.143 50 Y HN 0.426 nan 8.280 nan 0.000 0.523 51 V N 0.482 120.048 119.914 -0.580 0.000 3.147 51 V HA 0.777 4.898 4.120 0.002 0.000 0.299 51 V C -0.738 175.143 176.094 -0.355 0.000 1.302 51 V CA -1.150 60.931 62.300 -0.366 0.000 1.015 51 V CB 1.561 33.268 31.823 -0.193 0.000 1.086 51 V HN 0.445 nan 8.190 nan 0.000 0.437 52 A N 3.131 125.812 122.820 -0.230 0.000 2.565 52 A HA 0.428 4.749 4.320 0.002 0.000 0.237 52 A C 0.751 178.235 177.584 -0.165 0.000 1.053 52 A CA 1.310 53.243 52.037 -0.174 0.000 0.755 52 A CB -0.373 18.562 19.000 -0.108 0.000 0.980 52 A HN 1.467 nan 8.150 nan 0.000 0.506 53 D N -0.326 119.989 120.400 -0.141 0.000 3.006 53 D HA -0.119 4.522 4.640 0.002 0.000 0.205 53 D C -0.127 176.084 176.300 -0.149 0.000 1.075 53 D CA 1.781 55.714 54.000 -0.113 0.000 1.000 53 D CB -1.593 39.158 40.800 -0.081 0.000 1.097 53 D HN 0.522 nan 8.370 nan 0.000 0.426 54 S N -0.794 114.762 115.700 -0.241 0.000 2.548 54 S HA 0.782 5.253 4.470 0.002 0.000 0.286 54 S C -0.052 174.350 174.600 -0.331 0.000 1.098 54 S CA -0.281 57.743 58.200 -0.294 0.000 0.930 54 S CB 2.908 65.841 63.200 -0.444 0.000 1.070 54 S HN 0.255 nan 8.310 nan 0.000 0.480 55 T N -0.190 114.220 114.554 -0.241 0.000 2.903 55 T HA 0.729 5.080 4.350 0.002 0.000 0.299 55 T C -1.618 172.968 174.700 -0.190 0.000 1.093 55 T CA -0.868 61.111 62.100 -0.201 0.000 1.002 55 T CB 1.823 70.676 68.868 -0.024 0.000 1.127 55 T HN 0.345 nan 8.240 nan 0.000 0.488 56 E N 1.262 121.299 120.200 -0.271 0.000 2.238 56 E HA 0.379 4.730 4.350 0.002 0.000 0.267 56 E C -0.675 175.897 176.600 -0.046 0.000 0.887 56 E CA -0.875 55.349 56.400 -0.293 0.000 0.769 56 E CB 2.415 31.641 29.700 -0.790 0.000 1.187 56 E HN 0.617 nan 8.360 nan 0.000 0.416 57 K N 0.842 121.298 120.400 0.093 0.000 2.401 57 K HA 0.284 4.605 4.320 0.002 0.000 0.278 57 K C 0.721 177.399 176.600 0.130 0.000 1.018 57 K CA -0.036 56.300 56.287 0.082 0.000 0.981 57 K CB 0.711 33.256 32.500 0.075 0.000 0.933 57 K HN 0.562 nan 8.250 nan 0.000 0.477 58 G N 1.418 110.252 108.800 0.055 0.000 2.582 58 G HA2 -0.053 3.908 3.960 0.002 0.000 0.232 58 G HA3 -0.053 3.908 3.960 0.002 0.000 0.232 58 G C 0.294 175.252 174.900 0.097 0.000 1.458 58 G CA -0.309 44.896 45.100 0.176 0.000 1.062 58 G HN 0.594 nan 8.290 nan 0.000 0.566 59 D N -0.310 120.143 120.400 0.089 0.000 2.144 59 D HA -0.076 4.565 4.640 0.002 0.000 0.200 59 D C 1.397 177.735 176.300 0.064 0.000 0.978 59 D CA 1.131 55.179 54.000 0.080 0.000 0.833 59 D CB 0.061 40.915 40.800 0.090 0.000 0.961 59 D HN 0.393 nan 8.370 nan 0.000 0.470 60 I N -2.386 118.212 120.570 0.047 0.000 2.905 60 I HA 0.291 4.462 4.170 0.002 0.000 0.297 60 I C -2.322 173.828 176.117 0.056 0.000 1.358 60 I CA -1.649 59.693 61.300 0.069 0.000 0.975 60 I CB 1.926 39.986 38.000 0.099 0.000 1.857 60 I HN -0.329 nan 8.210 nan 0.000 0.612 61 P HA 0.009 nan 4.420 nan 0.000 0.231 61 P C -0.134 177.299 177.300 0.222 0.000 1.168 61 P CA 0.506 63.575 63.100 -0.051 0.000 0.779 61 P CB 0.162 31.771 31.700 -0.151 0.000 0.844 62 D N 1.365 121.868 120.400 0.172 0.000 2.450 62 D HA 0.277 4.918 4.640 0.002 0.000 0.247 62 D C 1.293 177.615 176.300 0.037 0.000 1.162 62 D CA 1.513 55.578 54.000 0.110 0.000 0.879 62 D CB 0.418 41.259 40.800 0.068 0.000 1.163 62 D HN 0.161 nan 8.370 nan 0.000 0.472 66 K N 1.122 121.575 120.400 0.089 0.000 2.385 66 K HA 0.952 5.274 4.320 0.002 0.000 0.248 66 K C -1.125 175.253 176.600 -0.369 0.000 0.955 66 K CA -1.141 55.052 56.287 -0.156 0.000 0.816 66 K CB 2.839 35.276 32.500 -0.104 0.000 1.250 66 K HN 0.699 nan 8.250 nan 0.000 0.434 67 A N 0.655 123.151 122.820 -0.541 0.000 2.354 67 A HA 0.740 5.061 4.320 0.002 0.000 0.321 67 A C -1.026 176.492 177.584 -0.110 0.000 1.125 67 A CA -0.602 51.222 52.037 -0.355 0.000 0.799 67 A CB 1.843 20.680 19.000 -0.271 0.000 1.293 67 A HN 0.444 nan 8.150 nan 0.000 0.452 68 S N -0.698 115.023 115.700 0.036 0.000 2.603 68 S HA 0.584 5.055 4.470 0.002 0.000 0.274 68 S C -1.045 173.714 174.600 0.265 0.000 1.168 68 S CA -0.519 57.734 58.200 0.088 0.000 0.963 68 S CB 1.068 64.275 63.200 0.012 0.000 1.078 68 S HN 0.803 nan 8.310 nan 0.000 0.477 69 R N 5.113 125.717 120.500 0.172 0.000 2.564 69 R HA 0.456 4.797 4.340 0.002 0.000 0.282 69 R C -2.126 174.192 176.300 0.030 0.000 1.573 69 R CA -1.799 54.379 56.100 0.130 0.000 1.588 69 R CB 0.806 31.058 30.300 -0.080 0.000 1.154 69 R HN 0.373 nan 8.270 nan 0.000 0.606 70 P HA 0.017 nan 4.420 nan 0.000 0.241 70 P C -0.755 176.548 177.300 0.006 0.000 1.191 70 P CA 0.567 63.680 63.100 0.021 0.000 0.771 70 P CB 0.441 32.161 31.700 0.034 0.000 0.929 71 S N -2.804 112.898 115.700 0.004 0.000 2.611 71 S HA 0.128 4.599 4.470 0.002 0.000 0.270 71 S C 0.843 175.424 174.600 -0.033 0.000 1.131 71 S CA -0.742 57.450 58.200 -0.013 0.000 0.826 71 S CB 0.969 64.175 63.200 0.009 0.000 1.095 71 S HN -0.076 nan 8.310 nan 0.000 0.461 72 Q N 0.314 120.083 119.800 -0.052 0.000 2.173 72 Q HA -0.251 4.090 4.340 0.002 0.000 0.208 72 Q C 1.219 177.177 176.000 -0.069 0.000 0.989 72 Q CA 2.539 58.298 55.803 -0.074 0.000 0.872 72 Q CB -0.223 28.478 28.738 -0.062 0.000 0.909 72 Q HN 0.788 nan 8.270 nan 0.000 0.420 73 E N 0.439 120.610 120.200 -0.049 0.000 2.046 73 E HA -0.026 4.325 4.350 0.002 0.000 0.190 73 E C -0.076 176.510 176.600 -0.023 0.000 0.982 73 E CA 0.898 57.243 56.400 -0.091 0.000 0.800 73 E CB 0.114 29.781 29.700 -0.055 0.000 0.756 73 E HN 0.381 nan 8.360 nan 0.000 0.449 74 N N -0.255 118.493 118.700 0.081 0.000 2.430 74 N HA 0.369 5.110 4.740 0.002 0.000 0.292 74 N C -1.348 174.310 175.510 0.247 0.000 1.051 74 N CA -0.478 52.675 53.050 0.172 0.000 0.917 74 N CB 1.167 39.756 38.487 0.170 0.000 1.164 74 N HN -0.073 nan 8.380 nan 0.000 0.484 75 F N 2.007 122.015 119.950 0.097 0.000 2.671 75 F HA 0.392 4.920 4.527 0.002 0.000 0.332 75 F C -0.786 175.249 175.800 0.392 0.000 1.189 75 F CA -1.148 56.944 58.000 0.155 0.000 0.988 75 F CB 0.842 39.878 39.000 0.059 0.000 1.258 75 F HN 0.451 nan 8.300 nan 0.000 0.471 76 S N 5.842 121.635 115.700 0.154 0.000 2.537 76 S HA 0.832 5.303 4.470 0.002 0.000 0.301 76 S C -1.370 172.999 174.600 -0.384 0.000 1.092 76 S CA -0.755 57.443 58.200 -0.003 0.000 1.048 76 S CB 2.189 65.384 63.200 -0.009 0.000 1.053 76 S HN 0.760 nan 8.310 nan 0.000 0.501 77 L N 2.574 123.372 121.223 -0.708 0.000 2.325 77 L HA 0.683 5.024 4.340 0.002 0.000 0.281 77 L C -1.479 175.079 176.870 -0.519 0.000 1.004 77 L CA -0.674 53.629 54.840 -0.894 0.000 0.823 77 L CB 0.923 41.976 42.059 -1.677 0.000 1.236 77 L HN 0.803 nan 8.230 nan 0.000 0.415 78 I N 6.047 126.427 120.570 -0.316 0.000 2.362 78 I HA 0.343 4.514 4.170 0.002 0.000 0.289 78 I C -0.684 175.354 176.117 -0.133 0.000 0.994 78 I CA -0.419 60.759 61.300 -0.203 0.000 1.158 78 I CB 1.393 39.304 38.000 -0.149 0.000 1.315 78 I HN 0.417 nan 8.210 nan 0.000 0.451 79 L N 5.954 127.089 121.223 -0.147 0.000 2.265 79 L HA 0.444 4.785 4.340 0.002 0.000 0.289 79 L C 0.952 177.750 176.870 -0.120 0.000 1.033 79 L CA -0.564 54.188 54.840 -0.146 0.000 0.814 79 L CB 1.076 43.032 42.059 -0.170 0.000 1.203 79 L HN 0.638 nan 8.230 nan 0.000 0.423 80 E N 3.340 123.476 120.200 -0.107 0.000 2.112 80 E HA 0.110 4.461 4.350 0.002 0.000 0.190 80 E C 0.249 176.808 176.600 -0.069 0.000 0.979 80 E CA 1.003 57.356 56.400 -0.078 0.000 0.814 80 E CB 0.475 30.137 29.700 -0.064 0.000 0.762 80 E HN 0.546 nan 8.360 nan 0.000 0.460 81 L N 1.131 122.307 121.223 -0.080 0.000 2.492 81 L HA 0.371 4.712 4.340 0.002 0.000 0.258 81 L C -0.529 176.296 176.870 -0.075 0.000 1.028 81 L CA -0.720 54.082 54.840 -0.063 0.000 0.900 81 L CB 1.590 43.618 42.059 -0.052 0.000 1.191 81 L HN -0.124 nan 8.230 nan 0.000 0.459 82 A N 2.160 124.942 122.820 -0.063 0.000 2.531 82 A HA 0.474 4.795 4.320 0.002 0.000 0.236 82 A C 0.503 178.066 177.584 -0.035 0.000 1.062 82 A CA 0.315 52.317 52.037 -0.058 0.000 0.760 82 A CB 0.365 19.345 19.000 -0.033 0.000 0.995 82 A HN 0.695 nan 8.150 nan 0.000 0.501 83 S N 1.531 117.210 115.700 -0.034 0.000 2.632 83 S HA 0.574 5.045 4.470 0.002 0.000 0.289 83 S C 0.673 175.284 174.600 0.019 0.000 1.115 83 S CA -0.700 57.494 58.200 -0.010 0.000 0.889 83 S CB 0.872 64.054 63.200 -0.029 0.000 1.116 83 S HN 0.539 nan 8.310 nan 0.000 0.486 84 L N 1.651 122.895 121.223 0.034 0.000 2.079 84 L HA -0.096 4.245 4.340 0.002 0.000 0.210 84 L C 2.876 179.779 176.870 0.054 0.000 1.081 84 L CA 1.642 56.515 54.840 0.054 0.000 0.752 84 L CB -0.793 41.301 42.059 0.059 0.000 0.896 84 L HN 0.959 nan 8.230 nan 0.000 0.433 85 S N -0.919 114.804 115.700 0.038 0.000 2.469 85 S HA -0.209 4.262 4.470 0.002 0.000 0.238 85 S C 1.649 176.290 174.600 0.068 0.000 0.998 85 S CA 0.803 59.026 58.200 0.038 0.000 0.957 85 S CB -0.312 62.901 63.200 0.021 0.000 0.764 85 S HN 0.550 nan 8.310 nan 0.000 0.514 86 Q N 0.834 120.686 119.800 0.088 0.000 2.360 86 Q HA 0.143 4.484 4.340 0.002 0.000 0.202 86 Q C -0.223 175.920 176.000 0.237 0.000 0.915 86 Q CA 0.106 56.022 55.803 0.189 0.000 0.943 86 Q CB 0.030 28.843 28.738 0.126 0.000 1.064 86 Q HN 0.389 nan 8.270 nan 0.000 0.511 87 T N 2.046 116.685 114.554 0.142 0.000 2.765 87 T HA 0.321 4.672 4.350 0.002 0.000 0.284 87 T C -0.247 174.493 174.700 0.068 0.000 0.946 87 T CA 0.125 62.299 62.100 0.124 0.000 1.185 87 T CB 0.248 69.173 68.868 0.095 0.000 0.887 87 T HN 0.307 nan 8.240 nan 0.000 0.532 88 A N 3.409 126.255 122.820 0.044 0.000 2.540 88 A HA 0.632 4.953 4.320 0.002 0.000 0.291 88 A C -1.053 176.419 177.584 -0.186 0.000 1.083 88 A CA -0.802 51.148 52.037 -0.146 0.000 0.650 88 A CB 0.878 19.657 19.000 -0.367 0.000 1.292 88 A HN 0.507 nan 8.150 nan 0.000 0.435 89 V N 1.125 120.897 119.914 -0.237 0.000 2.461 89 V HA 0.400 4.522 4.120 0.002 0.000 0.275 89 V C -0.995 174.889 176.094 -0.350 0.000 1.047 89 V CA 0.119 62.272 62.300 -0.246 0.000 0.955 89 V CB 0.227 31.927 31.823 -0.206 0.000 0.988 89 V HN 0.636 nan 8.190 nan 0.000 0.471 90 Y N 4.375 124.582 120.300 -0.155 0.000 2.360 90 Y HA 0.637 5.188 4.550 0.002 0.000 0.337 90 Y C -0.273 175.609 175.900 -0.031 0.000 1.039 90 Y CA -0.546 57.576 58.100 0.036 0.000 1.109 90 Y CB 1.567 40.078 38.460 0.084 0.000 1.201 90 Y HN 0.502 nan 8.280 nan 0.000 0.458 91 F N 2.479 122.761 119.950 0.553 0.000 2.507 91 F HA 0.502 5.030 4.527 0.002 0.000 0.325 91 F C -0.092 175.933 175.800 0.376 0.000 1.116 91 F CA -1.066 57.214 58.000 0.466 0.000 0.930 91 F CB 1.200 40.490 39.000 0.484 0.000 1.146 91 F HN 0.568 nan 8.300 nan 0.000 0.447 92 c N 2.030 120.672 118.600 0.070 0.000 2.365 92 c HA 0.992 5.563 4.570 0.002 0.000 0.349 92 c C -0.097 173.938 174.090 -0.092 0.000 1.191 92 c CA -0.347 55.706 56.329 -0.461 0.000 2.114 92 c CB 0.355 42.017 42.510 -1.413 0.000 2.367 92 c HN 1.038 nan 8.230 nan 0.000 0.530 93 A N 2.364 125.119 122.820 -0.108 0.000 2.532 93 A HA 0.979 5.300 4.320 0.002 0.000 0.290 93 A C -0.245 177.398 177.584 0.099 0.000 1.143 93 A CA 0.068 52.012 52.037 -0.156 0.000 0.728 93 A CB 1.466 20.044 19.000 -0.704 0.000 1.317 93 A HN 2.158 nan 8.150 nan 0.000 0.414 94 S N -0.397 115.397 115.700 0.156 0.000 2.632 94 S HA 0.925 5.396 4.470 0.002 0.000 0.289 94 S C -0.484 174.346 174.600 0.385 0.000 1.115 94 S CA 0.190 58.575 58.200 0.308 0.000 0.889 94 S CB 1.555 64.920 63.200 0.274 0.000 1.116 94 S HN 2.390 nan 8.310 nan 0.000 0.486 95 S N -0.070 115.816 115.700 0.310 0.000 2.567 95 S HA 0.586 5.057 4.470 0.002 0.000 0.270 95 S C -1.235 173.117 174.600 -0.414 0.000 1.152 95 S CA -0.702 57.428 58.200 -0.117 0.000 0.835 95 S CB 0.971 64.124 63.200 -0.078 0.000 1.115 95 S HN 0.939 nan 8.310 nan 0.000 0.459 96 D N 0.967 120.901 120.400 -0.777 0.000 2.453 96 D HA 0.198 4.839 4.640 0.002 0.000 0.282 96 D C 1.852 178.031 176.300 -0.203 0.000 1.222 96 D CA -0.484 53.347 54.000 -0.281 0.000 1.079 96 D CB -0.381 40.261 40.800 -0.264 0.000 1.128 96 D HN 0.813 nan 8.370 nan 0.000 0.568 97 W N -0.399 120.840 121.300 -0.101 0.000 2.364 97 W HA -0.050 4.610 4.660 0.001 0.000 0.281 97 W C 0.084 176.407 176.519 -0.328 0.000 1.219 97 W CA 0.063 57.286 57.345 -0.203 0.000 1.220 97 W CB -1.185 28.256 29.460 -0.033 0.000 1.127 97 W HN -0.085 nan 8.180 nan 0.000 0.556 98 V N 3.944 123.205 119.914 -1.088 0.000 1.956 98 V HA -0.092 4.029 4.120 0.002 0.000 0.248 98 V C 1.709 177.223 176.094 -0.967 0.000 1.615 98 V CA 1.103 62.698 62.300 -1.175 0.000 1.558 98 V CB -1.231 29.804 31.823 -1.313 0.000 1.529 98 V HN 0.269 nan 8.190 nan 0.000 0.505 99 S N 0.715 116.010 115.700 -0.675 0.000 2.660 99 S HA 0.041 4.512 4.470 0.002 0.000 0.223 99 S C 0.568 174.949 174.600 -0.364 0.000 0.963 99 S CA -0.312 57.599 58.200 -0.483 0.000 0.932 99 S CB -0.608 62.331 63.200 -0.434 0.000 0.775 99 S HN 0.713 nan 8.310 nan 0.000 0.531 106 Q N 2.614 122.127 119.800 -0.478 0.000 2.271 106 Q HA 0.361 4.703 4.340 0.002 0.000 0.258 106 Q C -1.159 174.556 176.000 -0.474 0.000 0.936 106 Q CA -0.716 54.804 55.803 -0.472 0.000 0.909 106 Q CB 1.629 30.044 28.738 -0.540 0.000 1.253 106 Q HN 0.403 nan 8.270 nan 0.000 0.440 107 Y N 1.690 121.949 120.300 -0.068 0.000 2.367 107 Y HA 0.297 4.848 4.550 0.002 0.000 0.342 107 Y C -0.407 175.486 175.900 -0.011 0.000 0.979 107 Y CA -0.589 57.533 58.100 0.037 0.000 1.161 107 Y CB 0.456 38.958 38.460 0.070 0.000 1.155 107 Y HN 0.492 nan 8.280 nan 0.000 0.503 108 F N 1.472 121.489 119.950 0.112 0.000 2.375 108 F HA 0.506 5.034 4.527 0.001 0.000 0.333 108 F C 1.178 177.068 175.800 0.150 0.000 1.104 108 F CA -0.579 57.478 58.000 0.095 0.000 1.149 108 F CB 0.865 39.836 39.000 -0.049 0.000 1.190 108 F HN 0.578 nan 8.300 nan 0.000 0.533 109 G N 2.103 111.118 108.800 0.357 0.000 2.634 109 G HA2 0.267 4.228 3.960 0.002 0.000 0.255 109 G HA3 0.267 4.228 3.960 0.002 0.000 0.255 109 G C -1.784 173.359 174.900 0.405 0.000 1.205 109 G CA -1.020 44.255 45.100 0.291 0.000 0.884 109 G HN 0.467 nan 8.290 nan 0.000 0.549 110 P HA 0.091 nan 4.420 nan 0.000 0.221 110 P C 0.872 178.292 177.300 0.199 0.000 1.150 110 P CA 1.470 64.709 63.100 0.232 0.000 0.800 110 P CB 0.114 31.885 31.700 0.119 0.000 0.787 111 G N -1.631 107.179 108.800 0.016 0.000 2.576 111 G HA2 0.030 3.991 3.960 0.002 0.000 0.686 111 G HA3 0.030 3.991 3.960 0.002 0.000 0.686 111 G C -1.184 173.570 174.900 -0.243 0.000 1.242 111 G CA -0.782 44.014 45.100 -0.507 0.000 0.819 111 G HN 0.079 nan 8.290 nan 0.000 0.655 112 T N 1.009 115.426 114.554 -0.229 0.000 2.881 112 T HA 0.554 4.905 4.350 0.002 0.000 0.291 112 T C 0.312 174.947 174.700 -0.108 0.000 0.990 112 T CA -0.622 61.422 62.100 -0.092 0.000 0.976 112 T CB 1.495 70.384 68.868 0.035 0.000 0.970 112 T HN 0.721 nan 8.240 nan 0.000 0.438 113 R N 3.189 123.567 120.500 -0.202 0.000 2.267 113 R HA 0.548 4.889 4.340 0.002 0.000 0.319 113 R C -1.028 175.183 176.300 -0.148 0.000 1.067 113 R CA -0.580 55.353 56.100 -0.278 0.000 0.936 113 R CB 0.225 30.173 30.300 -0.588 0.000 1.006 113 R HN 0.401 nan 8.270 nan 0.000 0.452 114 L N 3.652 124.891 121.223 0.027 0.000 2.365 114 L HA 0.563 4.904 4.340 0.002 0.000 0.273 114 L C -0.914 176.065 176.870 0.181 0.000 1.000 114 L CA 0.089 55.017 54.840 0.147 0.000 0.819 114 L CB 2.445 44.618 42.059 0.190 0.000 1.284 114 L HN 0.685 nan 8.230 nan 0.000 0.418 115 T N 4.027 118.700 114.554 0.199 0.000 2.693 115 T HA 0.876 5.227 4.350 0.002 0.000 0.278 115 T C -1.343 173.396 174.700 0.065 0.000 0.994 115 T CA -0.644 61.530 62.100 0.123 0.000 1.033 115 T CB 1.434 70.341 68.868 0.066 0.000 1.342 115 T HN 0.571 nan 8.240 nan 0.000 0.538 116 L N 0.017 121.306 121.223 0.109 0.000 3.025 116 L HA 0.253 4.594 4.340 0.002 0.000 0.240 116 L C 0.544 177.501 176.870 0.145 0.000 0.985 116 L CA -0.629 54.315 54.840 0.174 0.000 1.029 116 L CB 1.927 44.129 42.059 0.240 0.000 1.519 116 L HN 0.700 nan 8.230 nan 0.000 0.422 117 E N 0.078 120.375 120.200 0.162 0.000 2.371 117 E HA -0.050 4.301 4.350 0.002 0.000 0.194 117 E C -0.476 176.184 176.600 0.100 0.000 1.012 117 E CA 0.673 57.141 56.400 0.113 0.000 0.860 117 E CB 0.537 30.299 29.700 0.103 0.000 0.811 117 E HN 0.536 nan 8.360 nan 0.000 0.502 118 D N -1.292 119.189 120.400 0.135 0.000 2.970 118 D HA 0.130 4.771 4.640 0.002 0.000 0.230 118 D C 0.332 176.725 176.300 0.156 0.000 1.276 118 D CA -0.382 53.679 54.000 0.101 0.000 0.910 118 D CB 1.396 42.226 40.800 0.049 0.000 1.590 118 D HN -0.046 nan 8.370 nan 0.000 0.551 119 L N 2.929 124.238 121.223 0.144 0.000 2.313 119 L HA 0.100 4.441 4.340 0.002 0.000 0.214 119 L C 2.208 179.264 176.870 0.310 0.000 1.119 119 L CA 0.284 55.266 54.840 0.236 0.000 0.809 119 L CB -0.162 42.045 42.059 0.246 0.000 0.933 119 L HN 0.386 nan 8.230 nan 0.000 0.449 120 R N 0.316 120.893 120.500 0.127 0.000 2.139 120 R HA -0.166 4.175 4.340 0.002 0.000 0.243 120 R C 1.724 178.150 176.300 0.209 0.000 1.145 120 R CA 1.307 57.444 56.100 0.061 0.000 0.976 120 R CB -0.472 29.772 30.300 -0.095 0.000 0.866 120 R HN 0.431 nan 8.270 nan 0.000 0.449 121 N N 0.435 119.255 118.700 0.199 0.000 2.520 121 N HA -0.053 4.688 4.740 0.002 0.000 0.185 121 N C 0.008 175.799 175.510 0.469 0.000 1.068 121 N CA 0.538 53.722 53.050 0.223 0.000 0.911 121 N CB 0.104 38.701 38.487 0.184 0.000 0.961 121 N HN -0.019 nan 8.380 nan 0.000 0.446 122 V N 1.026 121.240 119.914 0.499 0.000 2.508 122 V HA 0.206 4.327 4.120 0.002 0.000 0.281 122 V C 0.636 176.938 176.094 0.347 0.000 1.041 122 V CA 0.076 62.666 62.300 0.484 0.000 1.016 122 V CB 1.050 33.094 31.823 0.370 0.000 0.984 122 V HN 0.097 nan 8.190 nan 0.000 0.478 123 T N 6.782 121.515 114.554 0.297 0.000 2.982 123 T HA 0.548 4.899 4.350 0.002 0.000 0.321 123 T C -3.049 171.457 174.700 -0.323 0.000 1.229 123 T CA -1.480 60.647 62.100 0.044 0.000 1.044 123 T CB 2.465 71.397 68.868 0.107 0.000 1.184 123 T HN 0.409 nan 8.240 nan 0.000 0.477 124 P HA 0.441 nan 4.420 nan 0.000 0.276 124 P C -2.672 174.427 177.300 -0.334 0.000 1.261 124 P CA -1.579 60.938 63.100 -0.972 0.000 0.800 124 P CB -0.230 31.097 31.700 -0.622 0.000 1.066 125 P HA 0.190 nan 4.420 nan 0.000 0.276 125 P C -0.787 176.534 177.300 0.036 0.000 1.252 125 P CA -0.112 63.039 63.100 0.084 0.000 0.802 125 P CB 0.472 32.184 31.700 0.019 0.000 1.035 126 K N 0.814 121.278 120.400 0.105 0.000 2.240 126 K HA 0.433 4.754 4.320 0.002 0.000 0.271 126 K C -0.711 175.943 176.600 0.089 0.000 1.018 126 K CA -0.814 55.515 56.287 0.071 0.000 0.874 126 K CB 1.249 33.796 32.500 0.078 0.000 1.098 126 K HN 0.201 nan 8.250 nan 0.000 0.458 127 V N 2.346 122.291 119.914 0.051 0.000 2.398 127 V HA 0.365 4.487 4.120 0.002 0.000 0.286 127 V C -0.198 175.931 176.094 0.059 0.000 1.026 127 V CA -0.571 61.758 62.300 0.049 0.000 0.868 127 V CB 1.661 33.480 31.823 -0.007 0.000 0.982 127 V HN 0.671 nan 8.190 nan 0.000 0.443 128 S N 5.052 120.817 115.700 0.107 0.000 2.521 128 S HA 0.652 5.123 4.470 0.002 0.000 0.295 128 S C -0.899 173.797 174.600 0.159 0.000 1.098 128 S CA -0.479 57.781 58.200 0.100 0.000 0.999 128 S CB 1.772 65.049 63.200 0.129 0.000 1.034 128 S HN 0.555 nan 8.310 nan 0.000 0.483 129 L N 3.877 125.149 121.223 0.081 0.000 2.276 129 L HA 0.601 4.942 4.340 0.002 0.000 0.286 129 L C -1.603 175.330 176.870 0.105 0.000 1.024 129 L CA -0.368 54.571 54.840 0.164 0.000 0.826 129 L CB -0.332 41.823 42.059 0.160 0.000 1.211 129 L HN 0.501 nan 8.230 nan 0.000 0.422 130 F N 3.282 123.289 119.950 0.095 0.000 2.404 130 F HA 0.390 4.918 4.527 0.002 0.000 0.345 130 F C 0.876 176.674 175.800 -0.003 0.000 1.110 130 F CA -0.309 57.722 58.000 0.053 0.000 1.130 130 F CB 0.853 39.876 39.000 0.037 0.000 1.129 130 F HN 0.486 nan 8.300 nan 0.000 0.500 131 E N 4.189 124.448 120.200 0.098 0.000 2.319 131 E HA 0.297 4.648 4.350 0.002 0.000 0.268 131 E C -2.238 174.262 176.600 -0.166 0.000 1.050 131 E CA -1.922 54.432 56.400 -0.077 0.000 0.878 131 E CB 0.330 30.069 29.700 0.066 0.000 1.066 131 E HN 0.281 nan 8.360 nan 0.000 0.406 132 P HA -0.013 nan 4.420 nan 0.000 0.272 132 P C -0.641 176.549 177.300 -0.183 0.000 1.223 132 P CA -0.270 62.592 63.100 -0.397 0.000 0.784 132 P CB 0.698 31.960 31.700 -0.730 0.000 0.923 133 S N 1.105 116.739 115.700 -0.110 0.000 2.505 133 S HA 0.069 4.541 4.470 0.002 0.000 0.276 133 S C 1.173 175.773 174.600 -0.000 0.000 1.274 133 S CA -0.375 57.808 58.200 -0.029 0.000 1.053 133 S CB -0.061 63.124 63.200 -0.025 0.000 0.919 133 S HN 0.258 nan 8.310 nan 0.000 0.490 134 K N 3.603 124.036 120.400 0.055 0.000 2.160 134 K HA -0.149 4.172 4.320 0.002 0.000 0.206 134 K C 2.084 178.726 176.600 0.071 0.000 1.047 134 K CA 1.565 57.911 56.287 0.098 0.000 0.930 134 K CB -0.228 32.336 32.500 0.106 0.000 0.720 134 K HN 0.718 nan 8.250 nan 0.000 0.450 135 A N 0.994 123.838 122.820 0.041 0.000 1.970 135 A HA -0.151 4.170 4.320 0.002 0.000 0.216 135 A C 2.017 179.610 177.584 0.014 0.000 1.170 135 A CA 1.094 53.149 52.037 0.029 0.000 0.645 135 A CB -0.228 18.785 19.000 0.021 0.000 0.816 135 A HN 0.361 nan 8.150 nan 0.000 0.447 136 E N 0.140 120.337 120.200 -0.005 0.000 2.047 136 E HA -0.162 4.189 4.350 0.002 0.000 0.191 136 E C 1.803 178.390 176.600 -0.021 0.000 0.987 136 E CA 1.291 57.676 56.400 -0.026 0.000 0.799 136 E CB -0.216 29.449 29.700 -0.059 0.000 0.752 136 E HN 0.642 nan 8.360 nan 0.000 0.449 137 I N 1.061 121.625 120.570 -0.011 0.000 2.286 137 I HA -0.241 3.930 4.170 0.002 0.000 0.248 137 I C 2.537 178.682 176.117 0.047 0.000 1.115 137 I CA 1.119 62.422 61.300 0.005 0.000 1.392 137 I CB -0.238 37.791 38.000 0.048 0.000 1.065 137 I HN 0.171 nan 8.210 nan 0.000 0.418 138 A N 0.540 123.399 122.820 0.065 0.000 1.970 138 A HA -0.102 4.219 4.320 0.002 0.000 0.216 138 A C 1.905 179.513 177.584 0.041 0.000 1.170 138 A CA 1.467 53.545 52.037 0.068 0.000 0.645 138 A CB -0.356 18.685 19.000 0.069 0.000 0.816 138 A HN 0.379 nan 8.150 nan 0.000 0.447 139 N N -1.008 117.707 118.700 0.024 0.000 2.356 139 N HA 0.099 4.840 4.740 0.002 0.000 0.178 139 N C 0.933 176.447 175.510 0.005 0.000 1.075 139 N CA 0.797 53.855 53.050 0.014 0.000 0.889 139 N CB 0.298 38.789 38.487 0.008 0.000 0.999 139 N HN 0.512 nan 8.380 nan 0.000 0.464 140 K N -0.300 120.100 120.400 -0.000 0.000 2.558 140 K HA 0.156 4.477 4.320 0.002 0.000 0.215 140 K C -0.480 176.113 176.600 -0.012 0.000 1.298 140 K CA 0.019 56.300 56.287 -0.010 0.000 1.008 140 K CB 1.069 33.554 32.500 -0.023 0.000 1.073 140 K HN -0.258 nan 8.250 nan 0.000 0.606 141 Q N 0.702 120.500 119.800 -0.004 0.000 2.481 141 Q HA -0.201 4.140 4.340 0.002 0.000 0.272 141 Q C -1.155 174.831 176.000 -0.024 0.000 1.157 141 Q CA 1.274 57.075 55.803 -0.003 0.000 0.935 141 Q CB -1.474 27.271 28.738 0.012 0.000 1.338 141 Q HN 0.228 nan 8.270 nan 0.000 0.494 142 K N -0.917 119.456 120.400 -0.046 0.000 2.443 142 K HA 0.886 5.207 4.320 0.002 0.000 0.251 142 K C -1.043 175.485 176.600 -0.119 0.000 0.972 142 K CA -0.521 55.723 56.287 -0.073 0.000 0.833 142 K CB 2.145 34.600 32.500 -0.075 0.000 1.317 142 K HN 0.049 nan 8.250 nan 0.000 0.441 143 A N 1.125 123.844 122.820 -0.168 0.000 2.353 143 A HA 0.455 4.776 4.320 0.002 0.000 0.299 143 A C -0.986 176.404 177.584 -0.323 0.000 1.089 143 A CA -0.648 51.210 52.037 -0.297 0.000 0.736 143 A CB 1.100 19.836 19.000 -0.440 0.000 1.195 143 A HN 0.522 nan 8.150 nan 0.000 0.447 144 T N 3.678 118.051 114.554 -0.301 0.000 2.781 144 T HA 0.465 4.816 4.350 0.002 0.000 0.305 144 T C -0.213 174.301 174.700 -0.310 0.000 1.001 144 T CA -0.053 61.881 62.100 -0.276 0.000 0.950 144 T CB -0.085 68.674 68.868 -0.180 0.000 0.955 144 T HN 0.384 nan 8.240 nan 0.000 0.471 145 L N 4.021 125.022 121.223 -0.370 0.000 2.305 145 L HA 0.548 4.889 4.340 0.002 0.000 0.281 145 L C 0.260 177.111 176.870 -0.031 0.000 1.085 145 L CA -0.408 54.288 54.840 -0.240 0.000 0.813 145 L CB 1.046 42.933 42.059 -0.287 0.000 1.157 145 L HN 0.465 nan 8.230 nan 0.000 0.436 146 V N 3.106 123.113 119.914 0.154 0.000 2.555 146 V HA 0.578 4.699 4.120 0.002 0.000 0.302 146 V C -0.733 175.605 176.094 0.407 0.000 1.038 146 V CA -0.682 61.777 62.300 0.265 0.000 0.887 146 V CB 1.696 33.575 31.823 0.093 0.000 0.991 146 V HN 0.927 nan 8.190 nan 0.000 0.434 147 c N 7.657 126.523 118.600 0.443 0.000 2.303 147 c HA 0.816 5.387 4.570 0.002 0.000 0.326 147 c C -0.588 173.614 174.090 0.187 0.000 1.285 147 c CA -0.571 55.900 56.329 0.235 0.000 1.675 147 c CB 0.242 42.690 42.510 -0.104 0.000 2.289 147 c HN 1.047 nan 8.230 nan 0.000 0.512 148 L N 6.583 127.929 121.223 0.205 0.000 2.343 148 L HA 0.764 5.105 4.340 0.002 0.000 0.278 148 L C 0.000 176.985 176.870 0.192 0.000 0.996 148 L CA -0.009 54.943 54.840 0.187 0.000 0.831 148 L CB 1.282 43.446 42.059 0.175 0.000 1.232 148 L HN 0.871 nan 8.230 nan 0.000 0.413 149 A N 5.895 128.842 122.820 0.211 0.000 2.292 149 A HA 0.923 5.244 4.320 0.002 0.000 0.319 149 A C -0.250 177.579 177.584 0.407 0.000 1.206 149 A CA -0.528 51.667 52.037 0.263 0.000 0.835 149 A CB 0.654 19.774 19.000 0.200 0.000 1.164 149 A HN 0.804 nan 8.150 nan 0.000 0.505 150 R N 0.380 121.103 120.500 0.372 0.000 2.817 150 R HA 0.628 4.969 4.340 0.002 0.000 0.268 150 R C 0.686 177.141 176.300 0.257 0.000 1.027 150 R CA -0.295 55.971 56.100 0.276 0.000 0.928 150 R CB 1.729 32.126 30.300 0.162 0.000 1.228 150 R HN 1.613 nan 8.270 nan 0.000 0.469 151 G N 0.827 109.682 108.800 0.092 0.000 2.166 151 G HA2 -0.295 3.666 3.960 0.002 0.000 0.260 151 G HA3 -0.295 3.666 3.960 0.002 0.000 0.260 151 G C -0.081 174.904 174.900 0.141 0.000 0.986 151 G CA 1.107 46.254 45.100 0.078 0.000 0.683 151 G HN 0.464 nan 8.290 nan 0.000 0.527 152 F N -1.525 118.531 119.950 0.177 0.000 2.378 152 F HA 0.873 5.401 4.527 0.002 0.000 0.325 152 F C -0.308 175.800 175.800 0.513 0.000 1.097 152 F CA -2.561 55.560 58.000 0.203 0.000 1.079 152 F CB 1.101 40.171 39.000 0.118 0.000 1.240 152 F HN 0.147 nan 8.300 nan 0.000 0.519 153 F N 2.831 123.101 119.950 0.534 0.000 2.651 153 F HA 0.504 5.032 4.527 0.002 0.000 0.327 153 F C -2.912 173.207 175.800 0.531 0.000 1.133 153 F CA -2.142 56.166 58.000 0.513 0.000 1.076 153 F CB 1.614 40.830 39.000 0.360 0.000 1.315 153 F HN 0.334 nan 8.300 nan 0.000 0.499 154 P HA 0.221 nan 4.420 nan 0.000 0.323 154 P C -0.626 176.690 177.300 0.026 0.000 1.309 154 P CA 0.088 62.888 63.100 -0.500 0.000 0.739 154 P CB 0.639 31.900 31.700 -0.731 0.000 1.454 155 D N -2.375 117.911 120.400 -0.190 0.000 2.706 155 D HA -0.007 4.634 4.640 0.002 0.000 0.236 155 D C -0.334 176.060 176.300 0.156 0.000 1.231 155 D CA -0.091 53.906 54.000 -0.006 0.000 0.828 155 D CB -1.539 38.905 40.800 -0.594 0.000 1.015 155 D HN 0.437 nan 8.370 nan 0.000 0.484 156 H N 0.508 119.508 119.070 -0.117 0.000 2.982 156 H HA 0.347 4.904 4.556 0.002 0.000 0.261 156 H C -0.069 175.225 175.328 -0.057 0.000 1.603 156 H CA -0.779 55.188 56.048 -0.135 0.000 1.398 156 H CB 0.456 30.093 29.762 -0.209 0.000 1.693 156 H HN 0.107 nan 8.280 nan 0.000 0.535 157 V N -0.373 119.590 119.914 0.082 0.000 2.841 157 V HA 0.468 4.589 4.120 0.002 0.000 0.310 157 V C -0.525 175.590 176.094 0.035 0.000 1.090 157 V CA -1.079 61.230 62.300 0.015 0.000 0.930 157 V CB 2.990 34.693 31.823 -0.201 0.000 1.014 157 V HN 0.347 nan 8.190 nan 0.000 0.425 158 E N 2.773 122.997 120.200 0.040 0.000 2.238 158 E HA 0.652 5.003 4.350 0.002 0.000 0.267 158 E C -1.430 175.180 176.600 0.017 0.000 0.887 158 E CA -0.560 55.869 56.400 0.047 0.000 0.769 158 E CB 3.073 32.828 29.700 0.092 0.000 1.187 158 E HN 0.862 nan 8.360 nan 0.000 0.416 159 L N 1.711 122.951 121.223 0.028 0.000 2.356 159 L HA 0.446 4.787 4.340 0.002 0.000 0.277 159 L C -0.815 176.065 176.870 0.017 0.000 0.996 159 L CA -0.232 54.604 54.840 -0.007 0.000 0.822 159 L CB 1.177 43.231 42.059 -0.008 0.000 1.256 159 L HN 0.617 nan 8.230 nan 0.000 0.413 160 S N 1.818 117.509 115.700 -0.015 0.000 2.569 160 S HA 0.645 5.116 4.470 0.002 0.000 0.280 160 S C -1.523 173.020 174.600 -0.096 0.000 1.111 160 S CA -0.791 57.412 58.200 0.005 0.000 0.887 160 S CB 1.226 64.497 63.200 0.118 0.000 1.095 160 S HN 0.532 nan 8.310 nan 0.000 0.476 161 W N 0.447 121.657 121.300 -0.150 0.000 2.570 161 W HA 0.688 5.349 4.660 0.001 0.000 0.337 161 W C -1.466 174.843 176.519 -0.349 0.000 1.067 161 W CA -0.238 57.058 57.345 -0.080 0.000 1.229 161 W CB 1.469 30.892 29.460 -0.060 0.000 1.355 161 W HN 0.702 nan 8.180 nan 0.000 0.555 162 W N 3.005 124.409 121.300 0.173 0.000 2.543 162 W HA 0.557 5.217 4.660 0.002 0.000 0.318 162 W C -1.331 175.156 176.519 -0.053 0.000 1.002 162 W CA -0.825 56.525 57.345 0.009 0.000 1.302 162 W CB 1.037 30.448 29.460 -0.081 0.000 1.299 162 W HN -0.170 nan 8.180 nan 0.000 0.424 163 V N 4.845 124.810 119.914 0.084 0.000 2.347 163 V HA 0.248 4.369 4.120 0.002 0.000 0.280 163 V C 0.121 176.175 176.094 -0.066 0.000 1.021 163 V CA -0.989 61.274 62.300 -0.062 0.000 0.847 163 V CB 1.238 33.073 31.823 0.021 0.000 0.990 163 V HN 0.681 nan 8.190 nan 0.000 0.444 164 N N 4.362 122.963 118.700 -0.164 0.000 2.735 164 N HA -0.221 4.520 4.740 0.002 0.000 0.248 164 N C 1.154 176.688 175.510 0.040 0.000 1.083 164 N CA 1.499 54.520 53.050 -0.048 0.000 0.703 164 N CB -1.241 37.234 38.487 -0.021 0.000 1.005 164 N HN 1.463 nan 8.380 nan 0.000 0.550 165 G N -1.611 107.224 108.800 0.058 0.000 2.268 165 G HA2 -0.353 3.608 3.960 0.002 0.000 0.240 165 G HA3 -0.353 3.608 3.960 0.002 0.000 0.240 165 G C 0.089 175.188 174.900 0.332 0.000 1.010 165 G CA 0.787 45.976 45.100 0.147 0.000 0.618 165 G HN 0.518 nan 8.290 nan 0.000 0.516 166 K N 0.890 121.434 120.400 0.240 0.000 2.123 166 K HA 0.507 4.828 4.320 0.002 0.000 0.259 166 K C -0.056 176.493 176.600 -0.085 0.000 0.960 166 K CA -0.583 55.805 56.287 0.167 0.000 0.872 166 K CB 1.685 34.213 32.500 0.048 0.000 1.079 166 K HN 0.282 nan 8.250 nan 0.000 0.440 167 E N 2.360 122.204 120.200 -0.592 0.000 2.290 167 E HA 0.122 4.473 4.350 0.002 0.000 0.277 167 E C -0.756 175.435 176.600 -0.683 0.000 1.035 167 E CA -0.680 55.011 56.400 -1.181 0.000 0.873 167 E CB 0.742 29.479 29.700 -1.604 0.000 1.029 167 E HN 0.347 nan 8.360 nan 0.000 0.419 168 V N 2.855 122.432 119.914 -0.562 0.000 2.630 168 V HA 0.372 4.493 4.120 0.002 0.000 0.305 168 V C 0.161 175.971 176.094 -0.473 0.000 1.046 168 V CA -0.401 61.664 62.300 -0.392 0.000 0.934 168 V CB 1.681 33.395 31.823 -0.180 0.000 1.003 168 V HN 0.833 nan 8.190 nan 0.000 0.451 169 H N 1.335 120.345 119.070 -0.100 0.000 2.800 169 H HA 0.280 4.837 4.556 0.002 0.000 0.257 169 H C 1.341 176.627 175.328 -0.070 0.000 0.967 169 H CA 0.807 56.814 56.048 -0.070 0.000 1.192 169 H CB 0.871 30.595 29.762 -0.064 0.000 1.441 169 H HN 0.714 nan 8.280 nan 0.000 0.461 170 S N 0.021 115.736 115.700 0.024 0.000 2.564 170 S HA 0.340 4.811 4.470 0.002 0.000 0.278 170 S C 1.272 175.816 174.600 -0.093 0.000 1.333 170 S CA 0.686 58.866 58.200 -0.033 0.000 1.048 170 S CB 0.329 63.500 63.200 -0.047 0.000 0.900 170 S HN 0.742 nan 8.310 nan 0.000 0.505 171 G N 2.445 111.187 108.800 -0.098 0.000 2.153 171 G HA2 -0.193 3.768 3.960 0.002 0.000 0.252 171 G HA3 -0.193 3.768 3.960 0.002 0.000 0.252 171 G C -0.069 174.720 174.900 -0.186 0.000 0.994 171 G CA 0.245 45.259 45.100 -0.143 0.000 0.698 171 G HN 1.047 nan 8.290 nan 0.000 0.521 172 V N -0.209 119.630 119.914 -0.125 0.000 2.581 172 V HA 0.833 4.954 4.120 0.002 0.000 0.303 172 V C 0.359 176.445 176.094 -0.014 0.000 1.041 172 V CA 0.038 62.273 62.300 -0.107 0.000 0.907 172 V CB 2.071 33.891 31.823 -0.006 0.000 0.994 172 V HN 0.617 nan 8.190 nan 0.000 0.442 173 S N 2.269 117.984 115.700 0.025 0.000 2.461 173 S HA 0.364 4.835 4.470 0.002 0.000 0.216 173 S C -0.482 174.191 174.600 0.123 0.000 1.201 173 S CA -0.333 57.902 58.200 0.058 0.000 1.171 173 S CB 0.868 64.080 63.200 0.020 0.000 1.169 173 S HN 0.994 nan 8.310 nan 0.000 0.456 174 T N 2.427 117.071 114.554 0.150 0.000 2.907 174 T HA 0.395 4.746 4.350 0.002 0.000 0.284 174 T C -0.349 174.433 174.700 0.136 0.000 1.004 174 T CA -0.516 61.687 62.100 0.173 0.000 1.063 174 T CB 0.508 69.487 68.868 0.186 0.000 0.992 174 T HN 0.527 nan 8.240 nan 0.000 0.483 175 D N 5.400 125.898 120.400 0.163 0.000 2.493 175 D HA 0.102 4.743 4.640 0.002 0.000 0.240 175 D C -1.272 175.072 176.300 0.073 0.000 1.142 175 D CA -1.130 52.960 54.000 0.150 0.000 0.872 175 D CB 1.377 42.331 40.800 0.258 0.000 1.173 175 D HN 0.457 nan 8.370 nan 0.000 0.467 176 P HA -0.093 nan 4.420 nan 0.000 0.217 176 P C 0.248 177.532 177.300 -0.027 0.000 1.151 176 P CA 0.999 64.101 63.100 0.003 0.000 0.828 176 P CB 0.498 32.192 31.700 -0.011 0.000 0.788 177 Q N -0.702 119.044 119.800 -0.091 0.000 2.375 177 Q HA 0.606 4.947 4.340 0.002 0.000 0.271 177 Q C -1.039 174.852 176.000 -0.183 0.000 1.074 177 Q CA -1.095 54.634 55.803 -0.123 0.000 0.808 177 Q CB 2.053 30.700 28.738 -0.152 0.000 1.327 177 Q HN -0.017 nan 8.270 nan 0.000 0.441 178 A N 2.505 125.307 122.820 -0.031 0.000 2.507 178 A HA 0.186 4.507 4.320 0.002 0.000 0.235 178 A C -1.259 176.353 177.584 0.047 0.000 1.070 178 A CA 0.390 52.499 52.037 0.120 0.000 0.768 178 A CB 0.033 19.186 19.000 0.254 0.000 1.011 178 A HN 0.654 nan 8.150 nan 0.000 0.502 179 Y N 0.515 120.967 120.300 0.253 0.000 2.328 179 Y HA 0.355 4.906 4.550 0.002 0.000 0.337 179 Y C 0.670 176.669 175.900 0.165 0.000 1.008 179 Y CA -0.299 57.912 58.100 0.185 0.000 1.129 179 Y CB 1.497 40.021 38.460 0.107 0.000 1.185 179 Y HN 0.666 nan 8.280 nan 0.000 0.476 180 K N 4.044 124.574 120.400 0.215 0.000 2.278 180 K HA 0.004 4.325 4.320 0.002 0.000 0.289 180 K C 0.849 177.402 176.600 -0.078 0.000 1.080 180 K CA 0.031 56.248 56.287 -0.118 0.000 0.934 180 K CB 0.391 32.798 32.500 -0.154 0.000 1.093 180 K HN 0.883 nan 8.250 nan 0.000 0.459 181 E N 1.837 121.965 120.200 -0.120 0.000 2.250 181 E HA -0.007 4.344 4.350 0.002 0.000 0.192 181 E C 0.315 176.849 176.600 -0.110 0.000 0.986 181 E CA -0.015 56.338 56.400 -0.077 0.000 0.849 181 E CB 0.495 30.165 29.700 -0.049 0.000 0.797 181 E HN 0.259 nan 8.360 nan 0.000 0.482 190 Y N 1.571 121.657 120.300 -0.356 0.000 2.549 190 Y HA 0.818 5.369 4.550 0.002 0.000 0.339 190 Y C 0.478 175.966 175.900 -0.685 0.000 1.053 190 Y CA -0.312 57.475 58.100 -0.522 0.000 1.105 190 Y CB 2.166 40.215 38.460 -0.684 0.000 1.258 190 Y HN 0.881 nan 8.280 nan 0.000 0.478 191 A N 1.994 124.819 122.820 0.008 0.000 2.469 191 A HA 0.874 5.195 4.320 0.002 0.000 0.299 191 A C -2.223 175.652 177.584 0.485 0.000 1.098 191 A CA -0.680 51.498 52.037 0.236 0.000 0.737 191 A CB 1.776 20.882 19.000 0.177 0.000 1.312 191 A HN 0.626 nan 8.150 nan 0.000 0.414 192 L N 1.043 122.568 121.223 0.504 0.000 2.526 192 L HA 0.713 5.054 4.340 0.002 0.000 0.263 192 L C -0.304 176.739 176.870 0.289 0.000 0.943 192 L CA 0.290 55.384 54.840 0.423 0.000 0.859 192 L CB 2.171 44.470 42.059 0.399 0.000 1.313 192 L HN 1.131 nan 8.230 nan 0.000 0.406 193 S N 2.284 118.140 115.700 0.260 0.000 2.632 193 S HA 0.980 5.451 4.470 0.002 0.000 0.289 193 S C -0.762 173.966 174.600 0.212 0.000 1.115 193 S CA -0.450 57.868 58.200 0.197 0.000 0.889 193 S CB 1.909 65.189 63.200 0.132 0.000 1.116 193 S HN 0.974 nan 8.310 nan 0.000 0.486 194 S N -0.156 115.690 115.700 0.243 0.000 2.537 194 S HA 0.560 5.031 4.470 0.002 0.000 0.271 194 S C -1.680 173.140 174.600 0.366 0.000 1.148 194 S CA -0.823 57.571 58.200 0.323 0.000 0.868 194 S CB 1.328 64.794 63.200 0.444 0.000 1.115 194 S HN 0.808 nan 8.310 nan 0.000 0.461 195 R N 1.422 122.047 120.500 0.209 0.000 2.532 195 R HA 0.696 5.037 4.340 0.002 0.000 0.295 195 R C -1.420 174.702 176.300 -0.296 0.000 0.968 195 R CA -0.856 55.248 56.100 0.005 0.000 0.916 195 R CB 1.692 31.966 30.300 -0.044 0.000 1.124 195 R HN 0.496 nan 8.270 nan 0.000 0.463 196 L N 2.496 123.350 121.223 -0.616 0.000 2.404 196 L HA 0.459 4.800 4.340 0.002 0.000 0.272 196 L C -1.108 175.461 176.870 -0.501 0.000 0.980 196 L CA -0.385 53.965 54.840 -0.816 0.000 0.836 196 L CB 1.551 42.668 42.059 -1.569 0.000 1.238 196 L HN 0.530 nan 8.230 nan 0.000 0.408 197 R N 4.302 124.596 120.500 -0.342 0.000 2.494 197 R HA 0.876 5.217 4.340 0.002 0.000 0.305 197 R C -1.248 174.930 176.300 -0.205 0.000 0.959 197 R CA -0.518 55.431 56.100 -0.253 0.000 0.864 197 R CB 1.567 31.754 30.300 -0.188 0.000 1.159 197 R HN 0.588 nan 8.270 nan 0.000 0.446 198 V N 0.415 120.232 119.914 -0.161 0.000 3.156 198 V HA 0.674 4.795 4.120 0.002 0.000 0.311 198 V C -0.214 175.858 176.094 -0.036 0.000 1.208 198 V CA -0.850 61.390 62.300 -0.100 0.000 1.063 198 V CB 1.567 33.409 31.823 0.032 0.000 1.098 198 V HN 0.883 nan 8.190 nan 0.000 0.452 199 S N 0.479 116.185 115.700 0.010 0.000 2.593 199 S HA 0.584 5.055 4.470 0.002 0.000 0.269 199 S C 1.295 175.965 174.600 0.117 0.000 1.334 199 S CA 0.140 58.373 58.200 0.055 0.000 1.015 199 S CB 1.123 64.360 63.200 0.063 0.000 0.912 199 S HN 1.940 nan 8.310 nan 0.000 0.541 200 A N 2.411 125.253 122.820 0.037 0.000 1.877 200 A HA -0.024 4.297 4.320 0.002 0.000 0.216 200 A C 2.285 179.836 177.584 -0.055 0.000 1.186 200 A CA 2.112 54.108 52.037 -0.067 0.000 0.620 200 A CB -1.946 17.000 19.000 -0.091 0.000 0.822 200 A HN 0.916 nan 8.150 nan 0.000 0.443 201 T N -0.869 113.743 114.554 0.095 0.000 2.759 201 T HA -0.147 4.204 4.350 0.002 0.000 0.269 201 T C 1.585 176.422 174.700 0.227 0.000 1.042 201 T CA 1.572 63.775 62.100 0.172 0.000 1.140 201 T CB -0.398 68.567 68.868 0.161 0.000 0.864 201 T HN 0.430 nan 8.240 nan 0.000 0.455 202 F N 0.801 120.832 119.950 0.135 0.000 2.075 202 F HA -0.080 4.448 4.527 0.002 0.000 0.297 202 F C 2.283 178.289 175.800 0.343 0.000 1.113 202 F CA 1.333 59.458 58.000 0.208 0.000 1.218 202 F CB -0.365 38.759 39.000 0.206 0.000 0.984 202 F HN 0.302 nan 8.300 nan 0.000 0.472 203 W N 0.297 121.758 121.300 0.268 0.000 2.374 203 W HA -0.227 4.434 4.660 0.002 0.000 0.288 203 W C 1.474 178.117 176.519 0.206 0.000 1.218 203 W CA 1.557 58.996 57.345 0.155 0.000 1.245 203 W CB -0.608 28.817 29.460 -0.057 0.000 1.126 203 W HN 0.092 nan 8.180 nan 0.000 0.545 204 H N 0.445 119.524 119.070 0.015 0.000 2.553 204 H HA 0.024 4.581 4.556 0.002 0.000 0.269 204 H C -0.126 175.130 175.328 -0.119 0.000 1.011 204 H CA 0.532 56.511 56.048 -0.116 0.000 1.150 204 H CB -0.693 29.084 29.762 0.024 0.000 1.339 204 H HN -0.004 nan 8.280 nan 0.000 0.604 205 N N 1.457 120.154 118.700 -0.005 0.000 2.439 205 N HA 0.075 4.816 4.740 0.002 0.000 0.249 205 N C -2.075 173.386 175.510 -0.082 0.000 1.003 205 N CA -2.210 50.806 53.050 -0.056 0.000 0.942 205 N CB 1.462 39.878 38.487 -0.118 0.000 1.115 205 N HN -0.070 nan 8.380 nan 0.000 0.505 206 P HA -0.046 nan 4.420 nan 0.000 0.236 206 P C 1.122 178.441 177.300 0.030 0.000 1.172 206 P CA 0.342 63.425 63.100 -0.029 0.000 0.759 206 P CB 0.294 31.964 31.700 -0.050 0.000 0.843 207 R N 0.618 121.112 120.500 -0.010 0.000 2.055 207 R HA 0.011 4.352 4.340 0.002 0.000 0.228 207 R C 0.314 176.622 176.300 0.012 0.000 1.143 207 R CA 1.072 57.174 56.100 0.002 0.000 0.945 207 R CB -1.190 29.075 30.300 -0.058 0.000 0.841 207 R HN 0.167 nan 8.270 nan 0.000 0.429 208 N N 1.725 120.328 118.700 -0.163 0.000 2.454 208 N HA -0.098 4.643 4.740 0.002 0.000 0.260 208 N C -0.390 174.883 175.510 -0.396 0.000 1.218 208 N CA 0.573 53.372 53.050 -0.418 0.000 0.904 208 N CB 0.179 38.202 38.487 -0.773 0.000 1.065 208 N HN 0.356 nan 8.380 nan 0.000 0.462 209 H N 2.498 121.104 119.070 -0.773 0.000 2.727 209 H HA 0.315 4.872 4.556 0.002 0.000 0.330 209 H C -1.068 173.825 175.328 -0.725 0.000 0.986 209 H CA -0.688 54.819 56.048 -0.902 0.000 1.251 209 H CB 0.393 29.630 29.762 -0.875 0.000 1.493 209 H HN 0.306 nan 8.280 nan 0.000 0.515 210 F N 3.825 123.666 119.950 -0.182 0.000 2.450 210 F HA 0.501 5.029 4.527 0.002 0.000 0.332 210 F C 0.305 176.064 175.800 -0.068 0.000 1.093 210 F CA -0.905 57.090 58.000 -0.009 0.000 1.003 210 F CB 1.702 40.854 39.000 0.254 0.000 1.151 210 F HN 0.395 nan 8.300 nan 0.000 0.474 211 R N 1.957 122.589 120.500 0.220 0.000 2.508 211 R HA 0.551 4.892 4.340 0.002 0.000 0.283 211 R C -1.686 174.661 176.300 0.078 0.000 1.120 211 R CA -0.599 55.553 56.100 0.086 0.000 0.958 211 R CB 1.233 31.470 30.300 -0.105 0.000 1.215 211 R HN 0.999 nan 8.270 nan 0.000 0.427 212 c N 2.584 121.036 118.600 -0.247 0.000 2.319 212 c HA 0.637 5.208 4.570 0.002 0.000 0.335 212 c C -0.208 173.709 174.090 -0.289 0.000 1.274 212 c CA -0.584 55.347 56.329 -0.663 0.000 1.806 212 c CB 1.046 42.743 42.510 -1.355 0.000 2.329 212 c HN 0.927 nan 8.230 nan 0.000 0.524 213 Q N 2.553 122.250 119.800 -0.172 0.000 2.342 213 Q HA 0.736 5.077 4.340 0.002 0.000 0.267 213 Q C -1.690 174.258 176.000 -0.086 0.000 1.038 213 Q CA -0.566 55.185 55.803 -0.085 0.000 0.832 213 Q CB 2.123 30.854 28.738 -0.010 0.000 1.323 213 Q HN 0.803 nan 8.270 nan 0.000 0.448 214 V N 4.030 123.889 119.914 -0.092 0.000 2.409 214 V HA 0.231 4.352 4.120 0.002 0.000 0.290 214 V C -0.580 175.467 176.094 -0.077 0.000 1.017 214 V CA -0.689 61.555 62.300 -0.094 0.000 0.841 214 V CB 1.422 33.160 31.823 -0.141 0.000 1.003 214 V HN 0.813 nan 8.190 nan 0.000 0.426 215 Q N 3.914 123.675 119.800 -0.064 0.000 2.307 215 Q HA 0.345 4.686 4.340 0.002 0.000 0.259 215 Q C -1.261 174.662 176.000 -0.128 0.000 0.998 215 Q CA -0.355 55.379 55.803 -0.114 0.000 0.923 215 Q CB 0.719 29.375 28.738 -0.136 0.000 1.196 215 Q HN 0.659 nan 8.270 nan 0.000 0.416 216 F N 5.568 125.352 119.950 -0.276 0.000 2.385 216 F HA 0.283 4.811 4.527 0.002 0.000 0.360 216 F C -0.677 174.973 175.800 -0.250 0.000 1.122 216 F CA -0.629 57.238 58.000 -0.222 0.000 1.090 216 F CB 0.643 39.545 39.000 -0.163 0.000 1.150 216 F HN 0.553 nan 8.300 nan 0.000 0.472 217 H N 5.330 124.064 119.070 -0.561 0.000 2.604 217 H HA 0.418 4.975 4.556 0.002 0.000 0.306 217 H C 0.311 175.121 175.328 -0.862 0.000 1.075 217 H CA 0.208 55.979 56.048 -0.461 0.000 1.357 217 H CB 1.269 30.908 29.762 -0.205 0.000 1.426 217 H HN 0.912 nan 8.280 nan 0.000 0.470 218 G N 2.916 111.468 108.800 -0.414 0.000 3.359 218 G HA2 0.376 4.337 3.960 0.002 0.000 0.187 218 G HA3 0.376 4.337 3.960 0.002 0.000 0.187 218 G C -0.324 174.512 174.900 -0.107 0.000 1.294 218 G CA -0.542 44.375 45.100 -0.305 0.000 0.769 218 G HN 0.407 nan 8.290 nan 0.000 0.733 219 L N 0.827 122.035 121.223 -0.026 0.000 2.375 219 L HA 0.580 4.921 4.340 0.002 0.000 0.268 219 L C 0.379 177.245 176.870 -0.007 0.000 1.058 219 L CA -0.602 54.234 54.840 -0.006 0.000 0.803 219 L CB 1.786 43.856 42.059 0.019 0.000 1.212 219 L HN 0.279 nan 8.230 nan 0.000 0.451 220 S N -0.554 115.151 115.700 0.007 0.000 2.707 220 S HA 0.094 4.565 4.470 0.002 0.000 0.276 220 S C 0.887 175.495 174.600 0.012 0.000 1.179 220 S CA -0.593 57.611 58.200 0.008 0.000 0.992 220 S CB 1.531 64.737 63.200 0.011 0.000 1.030 220 S HN 0.696 nan 8.310 nan 0.000 0.554 221 E N 0.324 120.530 120.200 0.009 0.000 2.338 221 E HA -0.125 4.226 4.350 0.002 0.000 0.197 221 E C 0.898 177.514 176.600 0.026 0.000 1.007 221 E CA 0.748 57.156 56.400 0.014 0.000 0.849 221 E CB 0.135 29.840 29.700 0.009 0.000 0.774 221 E HN 0.451 nan 8.360 nan 0.000 0.506 222 E N 0.806 121.021 120.200 0.025 0.000 2.358 222 E HA -0.049 4.302 4.350 0.002 0.000 0.195 222 E C -0.197 176.429 176.600 0.043 0.000 1.010 222 E CA 0.396 56.813 56.400 0.028 0.000 0.856 222 E CB 0.065 29.776 29.700 0.018 0.000 0.795 222 E HN 0.240 nan 8.360 nan 0.000 0.504 223 D N 1.921 122.354 120.400 0.056 0.000 2.312 223 D HA 0.120 4.761 4.640 0.002 0.000 0.252 223 D C -0.000 176.377 176.300 0.129 0.000 1.150 223 D CA 0.125 54.177 54.000 0.087 0.000 0.870 223 D CB 0.959 41.815 40.800 0.093 0.000 1.153 223 D HN -0.159 nan 8.370 nan 0.000 0.457 224 K N 1.733 122.213 120.400 0.133 0.000 2.249 224 K HA 0.286 4.607 4.320 0.002 0.000 0.280 224 K C -0.286 176.466 176.600 0.253 0.000 1.033 224 K CA -0.496 55.881 56.287 0.150 0.000 0.946 224 K CB 1.828 34.379 32.500 0.084 0.000 1.005 224 K HN 0.447 nan 8.250 nan 0.000 0.469 225 W N 5.327 126.639 121.300 0.019 0.000 3.097 225 W HA 0.271 4.932 4.660 0.002 0.000 0.335 225 W C -2.567 173.962 176.519 0.016 0.000 1.114 225 W CA -2.000 55.358 57.345 0.022 0.000 1.231 225 W CB 1.516 30.992 29.460 0.028 0.000 1.388 225 W HN 0.472 nan 8.180 nan 0.000 0.485 226 P HA 0.133 nan 4.420 nan 0.000 0.271 226 P C -0.928 176.324 177.300 -0.080 0.000 1.216 226 P CA 0.271 63.220 63.100 -0.252 0.000 0.776 226 P CB 1.199 32.681 31.700 -0.363 0.000 0.881 227 E N 0.576 120.789 120.200 0.023 0.000 2.324 227 E HA 0.440 4.791 4.350 0.002 0.000 0.271 227 E C 1.199 177.839 176.600 0.068 0.000 1.028 227 E CA 0.727 57.182 56.400 0.091 0.000 0.890 227 E CB 0.207 29.945 29.700 0.064 0.000 1.004 227 E HN 0.763 nan 8.360 nan 0.000 0.431 228 G N 1.947 110.818 108.800 0.118 0.000 2.705 228 G HA2 -0.196 3.765 3.960 0.002 0.000 0.193 228 G HA3 -0.196 3.765 3.960 0.002 0.000 0.193 228 G C 0.343 175.326 174.900 0.138 0.000 1.015 228 G CA -0.012 45.142 45.100 0.091 0.000 0.743 228 G HN 0.569 nan 8.290 nan 0.000 0.476 229 S N 1.796 117.650 115.700 0.257 0.000 2.549 229 S HA 0.751 5.222 4.470 0.002 0.000 0.297 229 S C -2.697 172.155 174.600 0.419 0.000 1.115 229 S CA -1.192 57.236 58.200 0.379 0.000 1.059 229 S CB 1.669 65.204 63.200 0.558 0.000 1.046 229 S HN 0.111 nan 8.310 nan 0.000 0.506 230 P HA 0.190 nan 4.420 nan 0.000 0.271 230 P C -1.037 176.008 177.300 -0.425 0.000 1.216 230 P CA -0.303 62.769 63.100 -0.047 0.000 0.776 230 P CB 0.304 31.968 31.700 -0.060 0.000 0.881 231 K N 4.562 124.603 120.400 -0.598 0.000 2.349 231 K HA 0.136 4.457 4.320 0.002 0.000 0.288 231 K C -1.805 174.423 176.600 -0.619 0.000 1.058 231 K CA -1.622 54.053 56.287 -1.019 0.000 0.953 231 K CB 0.152 32.323 32.500 -0.547 0.000 0.997 231 K HN 0.325 nan 8.250 nan 0.000 0.477 232 P HA -0.012 nan 4.420 nan 0.000 0.225 232 P C 0.210 177.492 177.300 -0.030 0.000 1.768 232 P CA -0.254 62.696 63.100 -0.250 0.000 0.943 232 P CB -0.406 31.193 31.700 -0.168 0.000 1.936 233 V N -1.103 118.764 119.914 -0.079 0.000 3.611 233 V HA 0.210 4.331 4.120 0.002 0.000 0.296 233 V C 0.645 176.778 176.094 0.065 0.000 1.091 233 V CA -0.139 62.151 62.300 -0.018 0.000 1.103 233 V CB -0.955 30.838 31.823 -0.050 0.000 1.157 233 V HN 0.139 nan 8.190 nan 0.000 0.471 234 T N 3.743 118.302 114.554 0.008 0.000 2.829 234 T HA 0.389 4.740 4.350 0.002 0.000 0.293 234 T C -0.018 174.669 174.700 -0.022 0.000 0.970 234 T CA 0.281 62.362 62.100 -0.031 0.000 1.168 234 T CB -0.471 68.349 68.868 -0.079 0.000 0.911 234 T HN 0.998 nan 8.240 nan 0.000 0.535 235 Q N 2.631 122.432 119.800 0.002 0.000 2.534 235 Q HA 0.466 4.807 4.340 0.002 0.000 0.290 235 Q C -1.585 174.391 176.000 -0.041 0.000 0.991 235 Q CA -1.278 54.512 55.803 -0.022 0.000 0.783 235 Q CB 1.411 30.142 28.738 -0.013 0.000 1.470 235 Q HN 0.280 nan 8.270 nan 0.000 0.406 236 N N 1.004 119.664 118.700 -0.066 0.000 2.421 236 N HA 0.564 5.305 4.740 0.002 0.000 0.285 236 N C -1.076 174.386 175.510 -0.080 0.000 1.027 236 N CA -0.246 52.755 53.050 -0.082 0.000 0.918 236 N CB 1.366 39.789 38.487 -0.108 0.000 1.152 236 N HN 0.533 nan 8.380 nan 0.000 0.485 237 I N 1.130 121.651 120.570 -0.083 0.000 2.439 237 I HA 0.234 4.405 4.170 0.002 0.000 0.285 237 I C -0.348 175.719 176.117 -0.083 0.000 1.021 237 I CA -0.373 60.880 61.300 -0.078 0.000 1.091 237 I CB 1.547 39.500 38.000 -0.078 0.000 1.242 237 I HN 0.193 nan 8.210 nan 0.000 0.439 238 S N 4.037 119.692 115.700 -0.075 0.000 2.532 238 S HA 0.862 5.334 4.470 0.002 0.000 0.301 238 S C -0.427 174.152 174.600 -0.035 0.000 1.083 238 S CA -0.606 57.547 58.200 -0.077 0.000 1.025 238 S CB 2.193 65.335 63.200 -0.096 0.000 1.056 238 S HN 0.694 nan 8.310 nan 0.000 0.494 239 A N 2.082 124.885 122.820 -0.030 0.000 2.380 239 A HA 0.854 5.175 4.320 0.002 0.000 0.315 239 A C -0.612 177.006 177.584 0.056 0.000 1.101 239 A CA -0.767 51.283 52.037 0.023 0.000 0.771 239 A CB 1.140 20.155 19.000 0.026 0.000 1.287 239 A HN 0.853 nan 8.150 nan 0.000 0.436 240 E N 0.020 120.294 120.200 0.123 0.000 2.446 240 E HA 0.825 5.176 4.350 0.002 0.000 0.276 240 E C -0.838 175.914 176.600 0.253 0.000 0.969 240 E CA -0.986 55.515 56.400 0.169 0.000 0.800 240 E CB 2.130 31.942 29.700 0.186 0.000 1.341 240 E HN 1.409 nan 8.360 nan 0.000 0.460 241 A N 0.632 123.625 122.820 0.288 0.000 2.608 241 A HA 0.543 4.864 4.320 0.002 0.000 0.292 241 A C -1.872 175.976 177.584 0.440 0.000 1.066 241 A CA -0.849 51.456 52.037 0.446 0.000 0.676 241 A CB 1.168 20.451 19.000 0.472 0.000 1.277 241 A HN 0.602 nan 8.150 nan 0.000 0.413 242 W N 0.407 121.896 121.300 0.315 0.000 2.703 242 W HA 0.573 5.234 4.660 0.002 0.000 0.359 242 W C 0.778 177.275 176.519 -0.037 0.000 1.168 242 W CA -0.218 57.252 57.345 0.207 0.000 1.177 242 W CB 1.791 31.269 29.460 0.029 0.000 1.434 242 W HN 1.135 nan 8.180 nan 0.000 0.618 243 G N 1.274 110.135 108.800 0.102 0.000 2.527 243 G HA2 0.505 4.466 3.960 0.002 0.000 0.248 243 G HA3 0.505 4.466 3.960 0.002 0.000 0.248 243 G C -0.679 173.988 174.900 -0.388 0.000 1.231 243 G CA -0.456 44.411 45.100 -0.388 0.000 0.838 243 G HN 0.387 nan 8.290 nan 0.000 0.570 244 R N 0.603 120.738 120.500 -0.608 0.000 2.740 244 R HA 0.655 4.996 4.340 0.002 0.000 0.273 244 R C -0.043 176.102 176.300 -0.257 0.000 0.998 244 R CA -0.834 55.076 56.100 -0.316 0.000 0.900 244 R CB 1.611 31.785 30.300 -0.210 0.000 1.223 244 R HN 0.672 nan 8.270 nan 0.000 0.466 245 A N 0.000 122.698 122.820 -0.203 0.000 2.254 245 A HA 0.000 4.321 4.320 0.002 0.000 0.244 245 A CA 0.000 51.869 52.037 -0.280 0.000 0.836 245 A CB 0.000 18.900 19.000 -0.167 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486