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 1lp9_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 0.000 176.483 176.600 -0.195 0.000 1.382 1 E CA 0.000 56.340 56.400 -0.099 0.000 0.976 1 E CB 0.000 29.668 29.700 -0.053 0.000 0.812 2 A N -0.419 122.211 122.820 -0.316 0.000 2.317 2 A HA 0.954 5.275 4.320 0.002 0.000 0.327 2 A C 0.116 177.549 177.584 -0.252 0.000 1.178 2 A CA 0.281 52.032 52.037 -0.477 0.000 0.817 2 A CB 0.634 18.952 19.000 -1.137 0.000 1.189 2 A HN 2.136 nan 8.150 nan 0.000 0.489 3 A N 1.499 124.211 122.820 -0.180 0.000 2.435 3 A HA 0.779 5.100 4.320 0.002 0.000 0.304 3 A C -1.189 176.370 177.584 -0.041 0.000 1.064 3 A CA -0.516 51.487 52.037 -0.058 0.000 0.727 3 A CB 1.670 20.647 19.000 -0.038 0.000 1.284 3 A HN 1.335 nan 8.150 nan 0.000 0.415 4 V N 1.472 121.404 119.914 0.030 0.000 2.733 4 V HA 0.679 4.800 4.120 0.002 0.000 0.306 4 V C -0.097 176.042 176.094 0.075 0.000 1.084 4 V CA -0.157 62.167 62.300 0.041 0.000 0.905 4 V CB 2.180 34.044 31.823 0.067 0.000 1.010 4 V HN 1.232 nan 8.190 nan 0.000 0.424 5 T N 1.875 116.481 114.554 0.088 0.000 2.912 5 T HA 0.826 5.177 4.350 0.002 0.000 0.288 5 T C -0.809 173.957 174.700 0.110 0.000 1.030 5 T CA -0.799 61.364 62.100 0.105 0.000 1.020 5 T CB 2.344 71.284 68.868 0.121 0.000 1.056 5 T HN 0.579 nan 8.240 nan 0.000 0.480 6 Q N 0.602 120.463 119.800 0.101 0.000 2.397 6 Q HA 0.673 5.014 4.340 0.002 0.000 0.275 6 Q C -1.231 174.828 176.000 0.099 0.000 1.090 6 Q CA -0.977 54.901 55.803 0.123 0.000 0.809 6 Q CB 2.493 31.307 28.738 0.126 0.000 1.362 6 Q HN 1.003 nan 8.270 nan 0.000 0.431 7 S N 0.637 116.405 115.700 0.114 0.000 2.536 7 S HA 0.722 5.193 4.470 0.002 0.000 0.271 7 S C -2.916 171.718 174.600 0.056 0.000 1.134 7 S CA -1.379 56.859 58.200 0.064 0.000 0.897 7 S CB 1.933 65.159 63.200 0.043 0.000 1.094 7 S HN 0.271 nan 8.310 nan 0.000 0.473 8 P HA 0.478 nan 4.420 nan 0.000 0.276 8 P C 0.340 177.634 177.300 -0.011 0.000 1.261 8 P CA -0.692 62.409 63.100 0.003 0.000 0.800 8 P CB 0.656 32.350 31.700 -0.009 0.000 1.066 9 R N -0.808 119.664 120.500 -0.046 0.000 2.161 9 R HA 0.152 4.493 4.340 0.002 0.000 0.213 9 R C 0.847 177.051 176.300 -0.159 0.000 1.055 9 R CA 0.755 56.797 56.100 -0.097 0.000 0.996 9 R CB -0.510 29.720 30.300 -0.117 0.000 0.901 9 R HN 0.500 nan 8.270 nan 0.000 0.456 10 S N 0.233 115.849 115.700 -0.139 0.000 2.540 10 S HA 0.571 5.042 4.470 0.002 0.000 0.275 10 S C -1.623 172.984 174.600 0.012 0.000 1.123 10 S CA -0.716 57.425 58.200 -0.098 0.000 0.907 10 S CB 1.577 64.676 63.200 -0.167 0.000 1.081 10 S HN 0.030 nan 8.310 nan 0.000 0.476 11 K N 2.868 123.323 120.400 0.092 0.000 2.550 11 K HA 0.619 4.940 4.320 0.002 0.000 0.252 11 K C -2.164 174.483 176.600 0.079 0.000 0.943 11 K CA -0.513 55.807 56.287 0.055 0.000 0.806 11 K CB 1.661 34.166 32.500 0.009 0.000 1.289 11 K HN 0.423 nan 8.250 nan 0.000 0.435 12 V N 3.279 123.188 119.914 -0.009 0.000 2.384 12 V HA 0.900 5.021 4.120 0.002 0.000 0.287 12 V C -0.378 175.718 176.094 0.003 0.000 1.020 12 V CA -0.372 61.900 62.300 -0.046 0.000 0.850 12 V CB 1.037 32.782 31.823 -0.131 0.000 0.987 12 V HN 0.926 nan 8.190 nan 0.000 0.436 13 A N 4.162 126.996 122.820 0.023 0.000 2.479 13 A HA 0.899 5.220 4.320 0.002 0.000 0.296 13 A C -0.924 176.690 177.584 0.049 0.000 1.121 13 A CA -0.654 51.401 52.037 0.029 0.000 0.743 13 A CB 2.109 21.116 19.000 0.011 0.000 1.323 13 A HN 0.754 nan 8.150 nan 0.000 0.415 14 V N 0.941 120.882 119.914 0.046 0.000 2.617 14 V HA 0.593 4.714 4.120 0.002 0.000 0.298 14 V C 0.724 176.841 176.094 0.038 0.000 1.048 14 V CA 0.244 62.577 62.300 0.055 0.000 0.964 14 V CB 1.712 33.567 31.823 0.053 0.000 1.004 14 V HN 1.293 nan 8.190 nan 0.000 0.466 15 T N 2.731 117.312 114.554 0.045 0.000 2.934 15 T HA 0.399 4.750 4.350 0.002 0.000 0.306 15 T C 1.204 175.912 174.700 0.014 0.000 1.042 15 T CA 0.392 62.510 62.100 0.030 0.000 1.145 15 T CB 0.623 69.514 68.868 0.038 0.000 0.982 15 T HN 2.239 nan 8.240 nan 0.000 0.544 16 G N 1.912 110.711 108.800 -0.002 0.000 2.199 16 G HA2 -0.110 3.851 3.960 0.002 0.000 0.254 16 G HA3 -0.110 3.851 3.960 0.002 0.000 0.254 16 G C 0.474 175.366 174.900 -0.014 0.000 0.982 16 G CA 0.043 45.137 45.100 -0.010 0.000 0.632 16 G HN 1.358 nan 8.290 nan 0.000 0.529 17 G N -0.236 108.558 108.800 -0.010 0.000 2.507 17 G HA2 0.511 4.472 3.960 0.002 0.000 0.271 17 G HA3 0.511 4.472 3.960 0.002 0.000 0.271 17 G C -0.063 174.818 174.900 -0.032 0.000 1.189 17 G CA 0.217 45.309 45.100 -0.014 0.000 0.859 17 G HN 0.513 nan 8.290 nan 0.000 0.542 18 K N 0.105 120.485 120.400 -0.034 0.000 2.172 18 K HA 0.518 4.839 4.320 0.002 0.000 0.276 18 K C -0.986 175.579 176.600 -0.059 0.000 1.013 18 K CA -0.476 55.780 56.287 -0.051 0.000 0.913 18 K CB 1.217 33.690 32.500 -0.045 0.000 1.055 18 K HN 0.181 nan 8.250 nan 0.000 0.461 19 V N 2.930 122.792 119.914 -0.086 0.000 2.709 19 V HA 0.355 4.476 4.120 0.002 0.000 0.308 19 V C -0.830 175.180 176.094 -0.140 0.000 1.062 19 V CA -0.767 61.471 62.300 -0.104 0.000 0.901 19 V CB 2.254 34.005 31.823 -0.122 0.000 1.003 19 V HN 0.882 nan 8.190 nan 0.000 0.425 20 T N 5.931 120.405 114.554 -0.134 0.000 2.840 20 T HA 0.629 4.980 4.350 0.002 0.000 0.287 20 T C -0.645 173.955 174.700 -0.168 0.000 0.991 20 T CA -0.340 61.666 62.100 -0.157 0.000 0.964 20 T CB 0.910 69.718 68.868 -0.101 0.000 0.954 20 T HN 0.361 nan 8.240 nan 0.000 0.438 21 L N 2.461 123.521 121.223 -0.271 0.000 2.317 21 L HA 0.661 5.002 4.340 0.002 0.000 0.281 21 L C 0.230 177.074 176.870 -0.044 0.000 1.024 21 L CA -0.780 53.927 54.840 -0.221 0.000 0.810 21 L CB 1.726 43.498 42.059 -0.478 0.000 1.240 21 L HN 0.549 nan 8.230 nan 0.000 0.427 22 S N 1.043 116.839 115.700 0.160 0.000 2.578 22 S HA 0.591 5.062 4.470 0.002 0.000 0.301 22 S C -0.960 173.873 174.600 0.389 0.000 1.091 22 S CA -0.577 57.779 58.200 0.260 0.000 1.032 22 S CB 2.147 65.430 63.200 0.139 0.000 1.064 22 S HN 0.716 nan 8.310 nan 0.000 0.508 23 c N 3.348 122.162 118.600 0.356 0.000 2.686 23 c HA 0.637 5.208 4.570 0.002 0.000 0.318 23 c C -1.216 173.006 174.090 0.220 0.000 1.160 23 c CA -0.429 56.024 56.329 0.207 0.000 1.396 23 c CB 0.775 43.270 42.510 -0.025 0.000 1.924 23 c HN 1.050 nan 8.230 nan 0.000 0.471 24 H N 5.059 124.167 119.070 0.063 0.000 2.717 24 H HA 0.550 5.107 4.556 0.002 0.000 0.366 24 H C -1.627 173.712 175.328 0.019 0.000 1.132 24 H CA -0.084 55.991 56.048 0.046 0.000 1.180 24 H CB 2.156 31.942 29.762 0.040 0.000 1.678 24 H HN 0.832 nan 8.280 nan 0.000 0.537 25 Q N 3.769 123.253 119.800 -0.527 0.000 2.281 25 Q HA 0.188 4.529 4.340 0.002 0.000 0.263 25 Q C -1.285 174.441 176.000 -0.457 0.000 0.989 25 Q CA -0.563 55.023 55.803 -0.361 0.000 0.852 25 Q CB 1.910 30.549 28.738 -0.166 0.000 1.337 25 Q HN 0.796 nan 8.270 nan 0.000 0.418 26 T N 2.562 116.910 114.554 -0.344 0.000 3.215 26 T HA 0.195 4.546 4.350 0.002 0.000 0.271 26 T C 0.530 175.081 174.700 -0.249 0.000 1.012 26 T CA -0.282 61.667 62.100 -0.253 0.000 0.899 26 T CB -0.005 68.779 68.868 -0.141 0.000 1.089 26 T HN 0.454 nan 8.240 nan 0.000 0.552 27 N N 2.461 120.938 118.700 -0.372 0.000 2.461 27 N HA 0.006 4.747 4.740 0.002 0.000 0.188 27 N C 0.655 175.904 175.510 -0.434 0.000 1.134 27 N CA 0.077 52.791 53.050 -0.560 0.000 0.878 27 N CB -0.118 37.668 38.487 -1.169 0.000 0.972 27 N HN 0.261 nan 8.380 nan 0.000 0.456 28 N N 1.025 119.587 118.700 -0.231 0.000 2.780 28 N HA -0.207 4.534 4.740 0.002 0.000 0.248 28 N C -1.260 174.297 175.510 0.080 0.000 1.102 28 N CA 0.534 53.544 53.050 -0.067 0.000 0.697 28 N CB -2.097 36.374 38.487 -0.027 0.000 1.028 28 N HN 0.550 nan 8.380 nan 0.000 0.554 29 H N -0.420 118.635 119.070 -0.024 0.000 2.489 29 H HA 0.157 4.714 4.556 0.002 0.000 0.322 29 H C 0.371 175.688 175.328 -0.019 0.000 1.091 29 H CA -0.941 55.122 56.048 0.025 0.000 1.291 29 H CB 1.042 30.828 29.762 0.041 0.000 1.436 29 H HN 0.066 nan 8.280 nan 0.000 0.480 30 D N 2.154 122.613 120.400 0.098 0.000 2.333 30 D HA -0.047 4.594 4.640 0.002 0.000 0.208 30 D C -0.396 175.696 176.300 -0.347 0.000 0.984 30 D CA 0.899 54.807 54.000 -0.154 0.000 0.873 30 D CB 0.327 40.980 40.800 -0.245 0.000 0.935 30 D HN 0.439 nan 8.370 nan 0.000 0.521 31 Y N 0.185 120.441 120.300 -0.073 0.000 2.328 31 Y HA 0.469 5.019 4.550 0.001 0.000 0.337 31 Y C 0.523 176.202 175.900 -0.368 0.000 1.008 31 Y CA -0.445 57.514 58.100 -0.235 0.000 1.129 31 Y CB 1.077 39.455 38.460 -0.136 0.000 1.185 31 Y HN -0.377 nan 8.280 nan 0.000 0.476 32 M N 3.519 122.789 119.600 -0.551 0.000 2.572 32 M HA 0.559 5.040 4.480 0.002 0.000 0.299 32 M C -1.729 174.193 176.300 -0.631 0.000 1.205 32 M CA -0.879 54.130 55.300 -0.486 0.000 0.876 32 M CB 2.758 35.113 32.600 -0.408 0.000 1.728 32 M HN 0.516 nan 8.290 nan 0.000 0.458 33 Y N -0.861 119.485 120.300 0.076 0.000 2.534 33 Y HA 0.511 5.062 4.550 0.001 0.000 0.345 33 Y C -1.531 174.398 175.900 0.049 0.000 1.031 33 Y CA -0.887 57.303 58.100 0.150 0.000 1.022 33 Y CB 1.471 39.895 38.460 -0.060 0.000 1.292 33 Y HN 0.639 nan 8.280 nan 0.000 0.459 34 W N 2.223 123.697 121.300 0.290 0.000 2.532 34 W HA 0.663 5.325 4.660 0.002 0.000 0.321 34 W C -1.431 175.094 176.519 0.009 0.000 1.037 34 W CA -0.605 56.837 57.345 0.161 0.000 1.220 34 W CB 1.333 30.814 29.460 0.035 0.000 1.361 34 W HN 0.397 nan 8.180 nan 0.000 0.468 35 Y N 1.891 122.511 120.300 0.535 0.000 2.536 35 Y HA 0.577 5.128 4.550 0.002 0.000 0.347 35 Y C 0.101 176.181 175.900 0.300 0.000 1.000 35 Y CA -1.554 56.762 58.100 0.359 0.000 1.051 35 Y CB 2.048 40.717 38.460 0.349 0.000 1.259 35 Y HN 0.338 nan 8.280 nan 0.000 0.468 36 R N 1.436 122.103 120.500 0.278 0.000 2.670 36 R HA 0.598 4.940 4.340 0.002 0.000 0.289 36 R C -1.492 174.847 176.300 0.065 0.000 0.965 36 R CA -1.007 55.091 56.100 -0.003 0.000 0.899 36 R CB 2.214 32.324 30.300 -0.317 0.000 1.173 36 R HN 0.719 nan 8.270 nan 0.000 0.456 37 Q N 2.065 121.888 119.800 0.038 0.000 2.337 37 Q HA 0.258 4.599 4.340 0.002 0.000 0.266 37 Q C -1.385 174.614 176.000 -0.002 0.000 1.023 37 Q CA -0.730 55.109 55.803 0.061 0.000 0.829 37 Q CB 2.043 30.883 28.738 0.169 0.000 1.306 37 Q HN 0.701 nan 8.270 nan 0.000 0.449 38 D N 3.038 123.449 120.400 0.019 0.000 2.492 38 D HA 0.160 4.801 4.640 0.002 0.000 0.248 38 D C -0.633 175.693 176.300 0.044 0.000 1.101 38 D CA -0.204 53.809 54.000 0.022 0.000 0.840 38 D CB 1.877 42.697 40.800 0.034 0.000 1.209 38 D HN 0.738 nan 8.370 nan 0.000 0.524 39 T N 1.589 116.160 114.554 0.028 0.000 3.795 39 T HA -0.175 4.176 4.350 0.002 0.000 0.370 39 T C 1.103 175.796 174.700 -0.010 0.000 0.761 39 T CA 1.038 63.155 62.100 0.029 0.000 1.923 39 T CB -1.231 67.677 68.868 0.066 0.000 1.795 39 T HN 0.981 nan 8.240 nan 0.000 0.762 40 G N 0.114 108.868 108.800 -0.078 0.000 2.155 40 G HA2 -0.281 3.680 3.960 0.002 0.000 0.257 40 G HA3 -0.281 3.680 3.960 0.002 0.000 0.257 40 G C -0.158 174.458 174.900 -0.474 0.000 0.983 40 G CA 0.539 45.497 45.100 -0.237 0.000 0.676 40 G HN 0.901 nan 8.290 nan 0.000 0.528 41 H N -0.637 118.418 119.070 -0.026 0.000 2.961 41 H HA 0.586 5.143 4.556 0.002 0.000 0.371 41 H C 0.601 175.909 175.328 -0.034 0.000 1.190 41 H CA 0.335 56.359 56.048 -0.038 0.000 1.138 41 H CB 1.593 31.338 29.762 -0.028 0.000 1.816 41 H HN 1.502 nan 8.280 nan 0.000 0.551 42 G N 0.605 109.464 108.800 0.098 0.000 2.712 42 G HA2 -0.043 3.918 3.960 0.002 0.000 0.686 42 G HA3 -0.043 3.918 3.960 0.002 0.000 0.686 42 G C -1.612 173.288 174.900 0.001 0.000 1.321 42 G CA -0.626 44.500 45.100 0.043 0.000 0.813 42 G HN 0.487 nan 8.290 nan 0.000 0.599 43 L N 1.048 122.280 121.223 0.014 0.000 2.422 43 L HA 0.477 4.818 4.340 0.002 0.000 0.263 43 L C 0.376 177.369 176.870 0.204 0.000 1.372 43 L CA -0.511 54.343 54.840 0.023 0.000 0.857 43 L CB 0.877 42.813 42.059 -0.206 0.000 1.024 43 L HN 0.698 nan 8.230 nan 0.000 0.507 44 R N 1.769 122.415 120.500 0.244 0.000 2.297 44 R HA 0.528 4.869 4.340 0.002 0.000 0.308 44 R C -0.642 175.830 176.300 0.287 0.000 1.029 44 R CA -1.009 55.232 56.100 0.234 0.000 0.929 44 R CB 1.686 32.060 30.300 0.124 0.000 1.046 44 R HN 0.299 nan 8.270 nan 0.000 0.461 45 L N 4.556 125.897 121.223 0.197 0.000 2.313 45 L HA 0.169 4.510 4.340 0.002 0.000 0.282 45 L C 0.515 177.377 176.870 -0.013 0.000 1.092 45 L CA 0.592 55.411 54.840 -0.035 0.000 0.831 45 L CB 0.568 42.596 42.059 -0.052 0.000 1.159 45 L HN 0.704 nan 8.230 nan 0.000 0.442 46 I N 3.646 124.186 120.570 -0.049 0.000 2.499 46 I HA 0.103 4.274 4.170 0.002 0.000 0.243 46 I C 0.343 176.306 176.117 -0.256 0.000 1.085 46 I CA 0.126 61.317 61.300 -0.181 0.000 1.422 46 I CB -0.044 37.766 38.000 -0.317 0.000 1.165 46 I HN 0.528 nan 8.210 nan 0.000 0.440 47 H N -1.240 117.946 119.070 0.193 0.000 3.008 47 H HA 0.469 5.026 4.556 0.002 0.000 0.354 47 H C -1.576 174.058 175.328 0.509 0.000 1.252 47 H CA -0.581 55.634 56.048 0.278 0.000 1.117 47 H CB 2.276 32.161 29.762 0.206 0.000 1.857 47 H HN 0.030 nan 8.280 nan 0.000 0.547 48 Y N -1.438 119.137 120.300 0.457 0.000 2.728 48 Y HA 0.649 5.199 4.550 0.002 0.000 0.330 48 Y C -0.933 174.949 175.900 -0.029 0.000 1.234 48 Y CA -1.022 57.205 58.100 0.211 0.000 1.070 48 Y CB 1.539 40.044 38.460 0.075 0.000 1.300 48 Y HN 0.522 nan 8.280 nan 0.000 0.467 49 S N -0.065 115.433 115.700 -0.338 0.000 2.533 49 S HA 0.425 4.896 4.470 0.002 0.000 0.271 49 S C -1.254 173.120 174.600 -0.377 0.000 1.143 49 S CA -0.427 57.462 58.200 -0.519 0.000 0.891 49 S CB 0.615 63.292 63.200 -0.871 0.000 1.105 49 S HN 1.072 nan 8.310 nan 0.000 0.468 50 Y N 2.544 122.654 120.300 -0.317 0.000 2.481 50 Y HA 0.782 5.333 4.550 0.001 0.000 0.247 50 Y C 0.073 175.657 175.900 -0.527 0.000 1.151 50 Y CA -0.439 57.329 58.100 -0.552 0.000 1.238 50 Y CB 0.252 38.523 38.460 -0.315 0.000 1.179 50 Y HN 0.459 nan 8.280 nan 0.000 0.524 51 V N 0.657 120.207 119.914 -0.606 0.000 3.108 51 V HA 0.719 4.840 4.120 0.002 0.000 0.287 51 V C -0.841 175.035 176.094 -0.364 0.000 1.436 51 V CA -1.060 60.996 62.300 -0.407 0.000 1.001 51 V CB 1.551 33.200 31.823 -0.290 0.000 1.141 51 V HN 0.448 nan 8.190 nan 0.000 0.443 52 A N 3.396 126.074 122.820 -0.236 0.000 2.565 52 A HA 0.457 4.778 4.320 0.002 0.000 0.237 52 A C 0.757 178.241 177.584 -0.167 0.000 1.053 52 A CA 1.381 53.315 52.037 -0.172 0.000 0.755 52 A CB -0.319 18.616 19.000 -0.108 0.000 0.980 52 A HN 1.459 nan 8.150 nan 0.000 0.506 53 D N -0.504 119.814 120.400 -0.136 0.000 2.954 53 D HA -0.111 4.530 4.640 0.002 0.000 0.200 53 D C -0.111 176.100 176.300 -0.149 0.000 1.022 53 D CA 1.713 55.646 54.000 -0.111 0.000 1.003 53 D CB -1.470 39.278 40.800 -0.087 0.000 1.073 53 D HN 0.514 nan 8.370 nan 0.000 0.438 54 S N -1.063 114.497 115.700 -0.234 0.000 2.546 54 S HA 0.743 5.214 4.470 0.002 0.000 0.274 54 S C -0.394 174.022 174.600 -0.308 0.000 1.121 54 S CA -0.057 57.973 58.200 -0.283 0.000 0.887 54 S CB 2.487 65.426 63.200 -0.436 0.000 1.094 54 S HN 0.252 nan 8.310 nan 0.000 0.474 55 T N 0.102 114.526 114.554 -0.216 0.000 2.896 55 T HA 0.759 5.110 4.350 0.002 0.000 0.297 55 T C -1.696 172.891 174.700 -0.187 0.000 1.108 55 T CA -0.861 61.135 62.100 -0.173 0.000 1.004 55 T CB 1.852 70.719 68.868 -0.002 0.000 1.159 55 T HN 0.361 nan 8.240 nan 0.000 0.499 56 E N 1.065 121.084 120.200 -0.302 0.000 2.266 56 E HA 0.388 4.739 4.350 0.002 0.000 0.268 56 E C -0.659 175.849 176.600 -0.153 0.000 0.879 56 E CA -0.896 55.292 56.400 -0.353 0.000 0.762 56 E CB 2.493 31.707 29.700 -0.809 0.000 1.199 56 E HN 0.589 nan 8.360 nan 0.000 0.422 57 K N 0.749 121.199 120.400 0.084 0.000 2.326 57 K HA 0.341 4.662 4.320 0.002 0.000 0.275 57 K C 0.641 177.369 176.600 0.213 0.000 1.018 57 K CA -0.115 56.314 56.287 0.237 0.000 0.962 57 K CB 0.888 33.501 32.500 0.188 0.000 0.953 57 K HN 0.581 nan 8.250 nan 0.000 0.475 58 G N 1.064 109.962 108.800 0.162 0.000 2.714 58 G HA2 -0.025 3.936 3.960 0.002 0.000 0.197 58 G HA3 -0.025 3.936 3.960 0.002 0.000 0.197 58 G C 0.204 175.179 174.900 0.125 0.000 1.449 58 G CA -0.218 45.023 45.100 0.236 0.000 1.065 58 G HN 0.553 nan 8.290 nan 0.000 0.575 59 D N -0.245 120.209 120.400 0.090 0.000 2.194 59 D HA -0.031 4.610 4.640 0.002 0.000 0.204 59 D C 1.424 177.756 176.300 0.053 0.000 0.964 59 D CA 0.928 54.973 54.000 0.075 0.000 0.846 59 D CB 0.175 41.021 40.800 0.076 0.000 0.962 59 D HN 0.386 nan 8.370 nan 0.000 0.490 60 I N -2.028 118.558 120.570 0.026 0.000 2.954 60 I HA 0.296 4.467 4.170 0.002 0.000 0.312 60 I C -2.160 173.967 176.117 0.017 0.000 1.391 60 I CA -1.578 59.748 61.300 0.043 0.000 0.906 60 I CB 1.667 39.710 38.000 0.072 0.000 2.079 60 I HN -0.322 nan 8.210 nan 0.000 0.618 61 P HA -0.040 nan 4.420 nan 0.000 0.221 61 P C -0.036 177.358 177.300 0.158 0.000 1.150 61 P CA 0.645 63.658 63.100 -0.144 0.000 0.800 61 P CB 0.006 31.657 31.700 -0.082 0.000 0.787 62 D N 0.935 121.427 120.400 0.153 0.000 2.531 62 D HA 0.313 4.954 4.640 0.002 0.000 0.239 62 D C 1.374 177.719 176.300 0.075 0.000 1.144 62 D CA 1.889 55.962 54.000 0.123 0.000 0.869 62 D CB -0.316 40.534 40.800 0.084 0.000 1.160 62 D HN 0.276 nan 8.370 nan 0.000 0.484 66 K N 1.240 121.729 120.400 0.149 0.000 2.340 66 K HA 0.970 5.291 4.320 0.002 0.000 0.244 66 K C -1.155 175.267 176.600 -0.297 0.000 0.973 66 K CA -1.204 55.015 56.287 -0.114 0.000 0.828 66 K CB 2.747 35.190 32.500 -0.094 0.000 1.226 66 K HN 0.684 nan 8.250 nan 0.000 0.437 67 A N 0.613 123.141 122.820 -0.488 0.000 2.413 67 A HA 0.678 4.999 4.320 0.002 0.000 0.307 67 A C -1.166 176.330 177.584 -0.148 0.000 1.087 67 A CA -0.604 51.211 52.037 -0.370 0.000 0.750 67 A CB 1.900 20.690 19.000 -0.350 0.000 1.296 67 A HN 0.450 nan 8.150 nan 0.000 0.423 68 S N -0.314 115.354 115.700 -0.054 0.000 2.571 68 S HA 0.646 5.118 4.470 0.002 0.000 0.284 68 S C -0.829 173.936 174.600 0.274 0.000 1.128 68 S CA -0.542 57.699 58.200 0.068 0.000 0.970 68 S CB 1.217 64.419 63.200 0.004 0.000 1.039 68 S HN 0.765 nan 8.310 nan 0.000 0.485 69 R N 4.998 125.627 120.500 0.214 0.000 2.724 69 R HA 0.442 4.783 4.340 0.002 0.000 0.284 69 R C -1.940 174.391 176.300 0.051 0.000 1.481 69 R CA -1.962 54.243 56.100 0.176 0.000 1.652 69 R CB 0.663 30.953 30.300 -0.016 0.000 1.175 69 R HN 0.416 nan 8.270 nan 0.000 0.613 70 P HA -0.108 nan 4.420 nan 0.000 0.219 70 P C -0.403 176.904 177.300 0.011 0.000 1.146 70 P CA 0.960 64.078 63.100 0.030 0.000 0.808 70 P CB 0.379 32.106 31.700 0.045 0.000 0.779 71 S N -3.020 112.688 115.700 0.014 0.000 2.672 71 S HA 0.203 4.674 4.470 0.002 0.000 0.271 71 S C 0.965 175.546 174.600 -0.031 0.000 1.171 71 S CA -0.790 57.406 58.200 -0.007 0.000 0.817 71 S CB 1.422 64.632 63.200 0.017 0.000 1.150 71 S HN -0.073 nan 8.310 nan 0.000 0.478 72 Q N 0.545 120.317 119.800 -0.046 0.000 2.096 72 Q HA -0.173 4.168 4.340 0.002 0.000 0.204 72 Q C 1.547 177.505 176.000 -0.069 0.000 0.982 72 Q CA 2.162 57.922 55.803 -0.072 0.000 0.850 72 Q CB -0.197 28.503 28.738 -0.063 0.000 0.901 72 Q HN 0.788 nan 8.270 nan 0.000 0.422 73 E N 0.005 120.174 120.200 -0.051 0.000 2.216 73 E HA -0.050 4.301 4.350 0.002 0.000 0.192 73 E C -0.161 176.426 176.600 -0.022 0.000 0.988 73 E CA 0.501 56.839 56.400 -0.103 0.000 0.834 73 E CB -0.234 29.385 29.700 -0.135 0.000 0.772 73 E HN 0.408 nan 8.360 nan 0.000 0.479 74 N N 0.015 118.766 118.700 0.085 0.000 2.321 74 N HA 0.405 5.146 4.740 0.002 0.000 0.299 74 N C -1.666 174.004 175.510 0.266 0.000 1.048 74 N CA -0.603 52.558 53.050 0.185 0.000 0.836 74 N CB 1.313 39.916 38.487 0.192 0.000 1.269 74 N HN -0.091 nan 8.380 nan 0.000 0.486 75 F N 1.977 121.997 119.950 0.117 0.000 2.617 75 F HA 0.439 4.968 4.527 0.002 0.000 0.325 75 F C -0.737 175.302 175.800 0.399 0.000 1.179 75 F CA -1.120 56.989 58.000 0.182 0.000 0.965 75 F CB 1.041 40.103 39.000 0.104 0.000 1.232 75 F HN 0.472 nan 8.300 nan 0.000 0.461 76 S N 5.796 121.584 115.700 0.147 0.000 2.537 76 S HA 0.831 5.302 4.470 0.002 0.000 0.301 76 S C -1.475 172.912 174.600 -0.355 0.000 1.092 76 S CA -0.748 57.457 58.200 0.008 0.000 1.048 76 S CB 2.173 65.370 63.200 -0.004 0.000 1.053 76 S HN 0.700 nan 8.310 nan 0.000 0.501 77 L N 2.654 123.497 121.223 -0.634 0.000 2.325 77 L HA 0.671 5.012 4.340 0.002 0.000 0.281 77 L C -1.481 175.099 176.870 -0.483 0.000 1.004 77 L CA -0.684 53.642 54.840 -0.855 0.000 0.823 77 L CB 0.849 41.880 42.059 -1.713 0.000 1.236 77 L HN 0.794 nan 8.230 nan 0.000 0.415 78 I N 6.040 126.442 120.570 -0.281 0.000 2.362 78 I HA 0.351 4.522 4.170 0.002 0.000 0.289 78 I C -0.684 175.362 176.117 -0.119 0.000 0.994 78 I CA -0.460 60.731 61.300 -0.181 0.000 1.158 78 I CB 1.424 39.342 38.000 -0.137 0.000 1.315 78 I HN 0.381 nan 8.210 nan 0.000 0.451 79 L N 5.991 127.127 121.223 -0.145 0.000 2.283 79 L HA 0.435 4.776 4.340 0.002 0.000 0.281 79 L C 1.011 177.806 176.870 -0.125 0.000 1.033 79 L CA -0.510 54.232 54.840 -0.164 0.000 0.848 79 L CB 0.801 42.738 42.059 -0.202 0.000 1.226 79 L HN 0.674 nan 8.230 nan 0.000 0.429 80 E N 3.145 123.281 120.200 -0.106 0.000 2.150 80 E HA -0.022 4.329 4.350 0.002 0.000 0.193 80 E C 0.257 176.816 176.600 -0.069 0.000 0.985 80 E CA 1.166 57.520 56.400 -0.077 0.000 0.814 80 E CB 0.288 29.951 29.700 -0.061 0.000 0.752 80 E HN 0.569 nan 8.360 nan 0.000 0.466 81 L N 0.883 122.056 121.223 -0.082 0.000 2.481 81 L HA 0.356 4.697 4.340 0.002 0.000 0.255 81 L C -0.437 176.388 176.870 -0.076 0.000 1.192 81 L CA -0.752 54.050 54.840 -0.064 0.000 0.924 81 L CB 1.504 43.532 42.059 -0.051 0.000 1.179 81 L HN -0.145 nan 8.230 nan 0.000 0.491 82 A N 1.740 124.520 122.820 -0.068 0.000 2.565 82 A HA 0.395 4.716 4.320 0.002 0.000 0.237 82 A C 0.619 178.182 177.584 -0.034 0.000 1.053 82 A CA 0.404 52.404 52.037 -0.063 0.000 0.755 82 A CB 0.145 19.123 19.000 -0.037 0.000 0.980 82 A HN 0.666 nan 8.150 nan 0.000 0.506 83 S N 1.951 117.631 115.700 -0.032 0.000 2.600 83 S HA 0.577 5.048 4.470 0.002 0.000 0.300 83 S C 0.752 175.374 174.600 0.036 0.000 1.087 83 S CA -0.781 57.419 58.200 -0.001 0.000 0.965 83 S CB 1.113 64.303 63.200 -0.016 0.000 1.089 83 S HN 0.547 nan 8.310 nan 0.000 0.496 84 L N 1.660 122.916 121.223 0.055 0.000 2.127 84 L HA -0.119 4.222 4.340 0.002 0.000 0.211 84 L C 2.829 179.751 176.870 0.086 0.000 1.089 84 L CA 1.583 56.471 54.840 0.081 0.000 0.757 84 L CB -0.768 41.343 42.059 0.087 0.000 0.899 84 L HN 0.971 nan 8.230 nan 0.000 0.434 85 S N -1.134 114.608 115.700 0.071 0.000 2.507 85 S HA -0.175 4.296 4.470 0.002 0.000 0.235 85 S C 1.636 176.305 174.600 0.115 0.000 0.988 85 S CA 0.604 58.853 58.200 0.081 0.000 0.944 85 S CB -0.183 63.056 63.200 0.064 0.000 0.762 85 S HN 0.533 nan 8.310 nan 0.000 0.526 86 Q N 0.885 120.760 119.800 0.124 0.000 2.360 86 Q HA 0.173 4.514 4.340 0.002 0.000 0.202 86 Q C -0.296 175.878 176.000 0.289 0.000 0.915 86 Q CA 0.015 55.955 55.803 0.228 0.000 0.943 86 Q CB 0.227 29.047 28.738 0.137 0.000 1.064 86 Q HN 0.397 nan 8.270 nan 0.000 0.511 87 T N 1.805 116.473 114.554 0.189 0.000 2.793 87 T HA 0.340 4.691 4.350 0.002 0.000 0.289 87 T C -0.223 174.557 174.700 0.134 0.000 0.956 87 T CA 0.215 62.419 62.100 0.174 0.000 1.177 87 T CB 0.413 69.362 68.868 0.135 0.000 0.897 87 T HN 0.335 nan 8.240 nan 0.000 0.533 88 A N 3.391 126.286 122.820 0.124 0.000 2.438 88 A HA 0.637 4.958 4.320 0.002 0.000 0.301 88 A C -1.440 176.092 177.584 -0.086 0.000 1.101 88 A CA -0.766 51.237 52.037 -0.058 0.000 0.621 88 A CB 0.834 19.655 19.000 -0.298 0.000 1.350 88 A HN 0.529 nan 8.150 nan 0.000 0.496 89 V N 0.952 120.759 119.914 -0.178 0.000 2.370 89 V HA 0.502 4.623 4.120 0.002 0.000 0.283 89 V C -1.294 174.664 176.094 -0.226 0.000 1.023 89 V CA -0.210 62.003 62.300 -0.145 0.000 0.857 89 V CB 0.689 32.456 31.823 -0.094 0.000 0.985 89 V HN 0.646 nan 8.190 nan 0.000 0.443 90 Y N 4.398 124.665 120.300 -0.055 0.000 2.330 90 Y HA 0.654 5.204 4.550 0.002 0.000 0.336 90 Y C -0.304 175.645 175.900 0.081 0.000 1.036 90 Y CA -0.611 57.573 58.100 0.139 0.000 1.125 90 Y CB 1.458 40.013 38.460 0.158 0.000 1.194 90 Y HN 0.504 nan 8.280 nan 0.000 0.469 91 F N 2.128 122.395 119.950 0.528 0.000 2.507 91 F HA 0.498 5.026 4.527 0.002 0.000 0.325 91 F C -0.052 175.940 175.800 0.320 0.000 1.116 91 F CA -0.906 57.345 58.000 0.419 0.000 0.930 91 F CB 1.241 40.490 39.000 0.415 0.000 1.146 91 F HN 0.496 nan 8.300 nan 0.000 0.447 92 c N 3.105 121.730 118.600 0.042 0.000 2.358 92 c HA 0.980 5.552 4.570 0.002 0.000 0.354 92 c C -0.246 173.762 174.090 -0.138 0.000 1.183 92 c CA -0.044 56.004 56.329 -0.468 0.000 2.150 92 c CB 0.220 42.047 42.510 -1.138 0.000 2.361 92 c HN 1.026 nan 8.230 nan 0.000 0.535 93 A N 2.622 125.348 122.820 -0.156 0.000 2.609 93 A HA 0.897 5.218 4.320 0.002 0.000 0.291 93 A C -0.609 177.038 177.584 0.105 0.000 1.096 93 A CA 0.134 52.043 52.037 -0.213 0.000 0.684 93 A CB 1.308 19.777 19.000 -0.884 0.000 1.282 93 A HN 1.941 nan 8.150 nan 0.000 0.412 94 S N -0.335 115.464 115.700 0.164 0.000 2.627 94 S HA 0.947 5.418 4.470 0.002 0.000 0.283 94 S C -0.453 174.358 174.600 0.352 0.000 1.127 94 S CA 0.191 58.581 58.200 0.316 0.000 0.863 94 S CB 1.547 64.937 63.200 0.317 0.000 1.121 94 S HN 2.499 nan 8.310 nan 0.000 0.479 95 S N -0.045 115.778 115.700 0.205 0.000 2.587 95 S HA 0.604 5.075 4.470 0.002 0.000 0.269 95 S C -1.416 172.940 174.600 -0.407 0.000 1.154 95 S CA -0.653 57.426 58.200 -0.203 0.000 0.824 95 S CB 1.033 64.193 63.200 -0.068 0.000 1.118 95 S HN 0.975 nan 8.310 nan 0.000 0.462 96 D N 0.753 120.794 120.400 -0.598 0.000 2.507 96 D HA 0.213 4.854 4.640 0.002 0.000 0.280 96 D C 1.813 178.053 176.300 -0.100 0.000 1.219 96 D CA -0.582 53.342 54.000 -0.127 0.000 1.085 96 D CB -0.370 40.393 40.800 -0.062 0.000 1.134 96 D HN 0.830 nan 8.370 nan 0.000 0.583 97 W N -0.366 120.924 121.300 -0.017 0.000 2.387 97 W HA -0.034 4.626 4.660 0.001 0.000 0.272 97 W C -0.107 176.239 176.519 -0.288 0.000 1.224 97 W CA -0.029 57.230 57.345 -0.144 0.000 1.210 97 W CB -1.166 28.303 29.460 0.015 0.000 1.125 97 W HN -0.083 nan 8.180 nan 0.000 0.572 98 V N 3.781 123.069 119.914 -1.043 0.000 1.973 98 V HA -0.060 4.061 4.120 0.002 0.000 0.255 98 V C 1.717 177.263 176.094 -0.912 0.000 1.605 98 V CA 0.865 62.474 62.300 -1.153 0.000 1.542 98 V CB -0.923 30.122 31.823 -1.297 0.000 1.504 98 V HN 0.233 nan 8.190 nan 0.000 0.505 99 S N 1.026 116.333 115.700 -0.655 0.000 2.603 99 S HA -0.029 4.442 4.470 0.002 0.000 0.229 99 S C 0.695 175.074 174.600 -0.369 0.000 0.972 99 S CA -0.048 57.870 58.200 -0.471 0.000 0.935 99 S CB -0.659 62.292 63.200 -0.415 0.000 0.769 99 S HN 0.735 nan 8.310 nan 0.000 0.536 106 Q N 2.617 122.139 119.800 -0.464 0.000 2.282 106 Q HA 0.399 4.740 4.340 0.002 0.000 0.260 106 Q C -1.263 174.478 176.000 -0.432 0.000 0.964 106 Q CA -0.800 54.738 55.803 -0.442 0.000 0.880 106 Q CB 1.864 30.316 28.738 -0.477 0.000 1.286 106 Q HN 0.429 nan 8.270 nan 0.000 0.445 107 Y N 1.552 121.797 120.300 -0.091 0.000 2.335 107 Y HA 0.349 4.900 4.550 0.002 0.000 0.339 107 Y C -0.553 175.306 175.900 -0.068 0.000 0.987 107 Y CA -0.574 57.545 58.100 0.032 0.000 1.140 107 Y CB 0.651 39.160 38.460 0.081 0.000 1.173 107 Y HN 0.488 nan 8.280 nan 0.000 0.486 108 F N 1.391 121.412 119.950 0.119 0.000 2.399 108 F HA 0.579 5.107 4.527 0.001 0.000 0.334 108 F C 1.078 176.968 175.800 0.151 0.000 1.097 108 F CA -0.765 57.298 58.000 0.106 0.000 1.076 108 F CB 1.056 40.052 39.000 -0.006 0.000 1.162 108 F HN 0.572 nan 8.300 nan 0.000 0.495 109 G N 1.723 110.713 108.800 0.316 0.000 2.621 109 G HA2 0.324 4.285 3.960 0.002 0.000 0.271 109 G HA3 0.324 4.285 3.960 0.002 0.000 0.271 109 G C -2.005 173.112 174.900 0.362 0.000 1.236 109 G CA -0.984 44.267 45.100 0.253 0.000 0.958 109 G HN 0.471 nan 8.290 nan 0.000 0.512 110 P HA 0.190 nan 4.420 nan 0.000 0.245 110 P C 0.711 178.043 177.300 0.054 0.000 1.206 110 P CA 0.976 64.191 63.100 0.191 0.000 0.781 110 P CB 0.348 32.104 31.700 0.093 0.000 0.994 111 G N -0.894 107.809 108.800 -0.161 0.000 2.719 111 G HA2 -0.068 3.893 3.960 0.002 0.000 0.686 111 G HA3 -0.068 3.893 3.960 0.002 0.000 0.686 111 G C -0.904 173.818 174.900 -0.296 0.000 1.201 111 G CA -0.825 43.861 45.100 -0.689 0.000 0.768 111 G HN 0.088 nan 8.290 nan 0.000 0.629 112 T N 1.417 115.846 114.554 -0.208 0.000 2.809 112 T HA 0.578 4.929 4.350 0.002 0.000 0.284 112 T C 0.379 175.037 174.700 -0.071 0.000 0.992 112 T CA -0.556 61.501 62.100 -0.071 0.000 0.957 112 T CB 1.395 70.296 68.868 0.055 0.000 0.942 112 T HN 0.759 nan 8.240 nan 0.000 0.439 113 R N 3.221 123.621 120.500 -0.166 0.000 2.216 113 R HA 0.560 4.901 4.340 0.002 0.000 0.332 113 R C -1.116 175.124 176.300 -0.099 0.000 1.056 113 R CA -0.608 55.354 56.100 -0.231 0.000 0.901 113 R CB -0.036 29.934 30.300 -0.551 0.000 1.039 113 R HN 0.450 nan 8.270 nan 0.000 0.456 114 L N 3.790 125.064 121.223 0.086 0.000 2.322 114 L HA 0.623 4.964 4.340 0.002 0.000 0.281 114 L C -0.885 176.113 176.870 0.214 0.000 1.014 114 L CA 0.243 55.190 54.840 0.178 0.000 0.815 114 L CB 2.289 44.465 42.059 0.195 0.000 1.247 114 L HN 0.761 nan 8.230 nan 0.000 0.421 115 T N 4.526 119.213 114.554 0.222 0.000 2.773 115 T HA 0.879 5.230 4.350 0.002 0.000 0.278 115 T C -1.229 173.523 174.700 0.087 0.000 1.011 115 T CA -0.679 61.512 62.100 0.151 0.000 1.014 115 T CB 1.494 70.427 68.868 0.108 0.000 1.293 115 T HN 0.566 nan 8.240 nan 0.000 0.554 116 L N 0.013 121.310 121.223 0.124 0.000 3.025 116 L HA 0.232 4.574 4.340 0.002 0.000 0.240 116 L C 0.858 177.815 176.870 0.145 0.000 0.985 116 L CA -0.699 54.251 54.840 0.182 0.000 1.029 116 L CB 1.878 44.080 42.059 0.239 0.000 1.519 116 L HN 0.731 nan 8.230 nan 0.000 0.422 117 E N 0.546 120.841 120.200 0.158 0.000 2.150 117 E HA -0.142 4.209 4.350 0.002 0.000 0.193 117 E C -0.149 176.499 176.600 0.081 0.000 0.985 117 E CA 1.366 57.831 56.400 0.108 0.000 0.814 117 E CB 0.425 30.193 29.700 0.113 0.000 0.752 117 E HN 0.577 nan 8.360 nan 0.000 0.466 118 D N -1.371 119.083 120.400 0.091 0.000 2.936 118 D HA 0.088 4.729 4.640 0.002 0.000 0.238 118 D C 0.349 176.709 176.300 0.100 0.000 1.248 118 D CA -0.422 53.610 54.000 0.054 0.000 0.903 118 D CB 1.276 42.071 40.800 -0.008 0.000 1.544 118 D HN 0.025 nan 8.370 nan 0.000 0.543 119 L N 2.971 124.267 121.223 0.122 0.000 2.456 119 L HA 0.049 4.390 4.340 0.002 0.000 0.224 119 L C 2.162 179.221 176.870 0.316 0.000 1.148 119 L CA 0.367 55.346 54.840 0.231 0.000 0.825 119 L CB -0.215 42.007 42.059 0.273 0.000 0.937 119 L HN 0.403 nan 8.230 nan 0.000 0.450 120 R N 0.194 120.770 120.500 0.127 0.000 2.152 120 R HA -0.105 4.236 4.340 0.002 0.000 0.232 120 R C 1.489 177.894 176.300 0.175 0.000 1.117 120 R CA 0.930 57.081 56.100 0.084 0.000 0.981 120 R CB -0.283 29.957 30.300 -0.101 0.000 0.870 120 R HN 0.463 nan 8.270 nan 0.000 0.451 121 N N 0.492 119.244 118.700 0.087 0.000 2.467 121 N HA -0.015 4.726 4.740 0.002 0.000 0.184 121 N C -0.049 175.646 175.510 0.308 0.000 1.106 121 N CA 0.323 53.381 53.050 0.014 0.000 0.892 121 N CB 0.319 38.587 38.487 -0.366 0.000 0.969 121 N HN -0.051 nan 8.380 nan 0.000 0.454 122 V N 1.298 121.453 119.914 0.402 0.000 2.485 122 V HA 0.098 4.220 4.120 0.002 0.000 0.287 122 V C 0.673 176.938 176.094 0.285 0.000 1.022 122 V CA 0.402 62.951 62.300 0.415 0.000 1.067 122 V CB 0.799 32.806 31.823 0.307 0.000 0.967 122 V HN 0.058 nan 8.190 nan 0.000 0.479 123 T N 7.199 121.918 114.554 0.275 0.000 2.956 123 T HA 0.553 4.904 4.350 0.002 0.000 0.312 123 T C -2.982 171.506 174.700 -0.354 0.000 1.151 123 T CA -1.480 60.635 62.100 0.025 0.000 1.024 123 T CB 2.368 71.290 68.868 0.090 0.000 1.140 123 T HN 0.419 nan 8.240 nan 0.000 0.473 124 P HA 0.443 nan 4.420 nan 0.000 0.278 124 P C -2.749 174.306 177.300 -0.408 0.000 1.258 124 P CA -1.800 60.687 63.100 -1.022 0.000 0.811 124 P CB -0.107 31.238 31.700 -0.592 0.000 1.063 125 P HA 0.188 nan 4.420 nan 0.000 0.277 125 P C -0.759 176.540 177.300 -0.001 0.000 1.240 125 P CA -0.169 62.941 63.100 0.017 0.000 0.798 125 P CB 0.587 32.227 31.700 -0.100 0.000 0.979 126 K N 1.328 121.778 120.400 0.083 0.000 2.183 126 K HA 0.438 4.759 4.320 0.002 0.000 0.274 126 K C -0.516 176.127 176.600 0.072 0.000 1.009 126 K CA -0.819 55.501 56.287 0.054 0.000 0.888 126 K CB 1.294 33.835 32.500 0.068 0.000 1.078 126 K HN 0.228 nan 8.250 nan 0.000 0.459 127 V N 2.146 122.079 119.914 0.032 0.000 2.417 127 V HA 0.362 4.484 4.120 0.002 0.000 0.291 127 V C -0.254 175.860 176.094 0.033 0.000 1.024 127 V CA -0.659 61.659 62.300 0.030 0.000 0.861 127 V CB 1.775 33.584 31.823 -0.024 0.000 0.985 127 V HN 0.691 nan 8.190 nan 0.000 0.436 128 S N 4.922 120.666 115.700 0.073 0.000 2.500 128 S HA 0.699 5.170 4.470 0.002 0.000 0.301 128 S C -0.913 173.730 174.600 0.073 0.000 1.092 128 S CA -0.492 57.726 58.200 0.029 0.000 1.030 128 S CB 1.840 65.056 63.200 0.027 0.000 1.031 128 S HN 0.562 nan 8.310 nan 0.000 0.483 129 L N 3.616 124.831 121.223 -0.013 0.000 2.294 129 L HA 0.601 4.942 4.340 0.002 0.000 0.283 129 L C -1.656 175.223 176.870 0.015 0.000 1.015 129 L CA -0.407 54.493 54.840 0.099 0.000 0.831 129 L CB -0.194 41.944 42.059 0.132 0.000 1.217 129 L HN 0.515 nan 8.230 nan 0.000 0.420 130 F N 3.131 123.137 119.950 0.092 0.000 2.420 130 F HA 0.365 4.893 4.527 0.002 0.000 0.352 130 F C 0.956 176.762 175.800 0.010 0.000 1.108 130 F CA -0.277 57.755 58.000 0.054 0.000 1.162 130 F CB 0.699 39.721 39.000 0.037 0.000 1.118 130 F HN 0.478 nan 8.300 nan 0.000 0.510 131 E N 4.227 124.491 120.200 0.105 0.000 2.373 131 E HA 0.232 4.583 4.350 0.002 0.000 0.263 131 E C -2.162 174.337 176.600 -0.169 0.000 1.073 131 E CA -1.844 54.530 56.400 -0.044 0.000 0.894 131 E CB 0.273 30.027 29.700 0.089 0.000 1.008 131 E HN 0.291 nan 8.360 nan 0.000 0.420 132 P HA -0.051 nan 4.420 nan 0.000 0.269 132 P C -0.641 176.511 177.300 -0.246 0.000 1.209 132 P CA -0.029 62.793 63.100 -0.463 0.000 0.776 132 P CB 0.632 31.797 31.700 -0.893 0.000 0.876 133 S N 1.550 117.154 115.700 -0.160 0.000 2.531 133 S HA 0.059 4.530 4.470 0.002 0.000 0.279 133 S C 1.143 175.707 174.600 -0.059 0.000 1.305 133 S CA -0.349 57.808 58.200 -0.073 0.000 1.058 133 S CB 0.016 63.183 63.200 -0.055 0.000 0.899 133 S HN 0.262 nan 8.310 nan 0.000 0.493 134 K N 3.582 123.984 120.400 0.005 0.000 2.209 134 K HA -0.087 4.234 4.320 0.002 0.000 0.204 134 K C 2.198 178.819 176.600 0.035 0.000 1.048 134 K CA 1.262 57.579 56.287 0.050 0.000 0.940 134 K CB -0.276 32.277 32.500 0.089 0.000 0.729 134 K HN 0.725 nan 8.250 nan 0.000 0.451 135 A N 1.643 124.472 122.820 0.015 0.000 1.873 135 A HA -0.216 4.105 4.320 0.002 0.000 0.215 135 A C 2.089 179.671 177.584 -0.004 0.000 1.186 135 A CA 1.495 53.538 52.037 0.010 0.000 0.616 135 A CB -0.393 18.610 19.000 0.004 0.000 0.823 135 A HN 0.378 nan 8.150 nan 0.000 0.442 136 E N -0.079 120.104 120.200 -0.029 0.000 2.085 136 E HA -0.192 4.159 4.350 0.002 0.000 0.194 136 E C 1.907 178.482 176.600 -0.041 0.000 0.994 136 E CA 1.406 57.778 56.400 -0.046 0.000 0.801 136 E CB -0.242 29.409 29.700 -0.082 0.000 0.743 136 E HN 0.660 nan 8.360 nan 0.000 0.453 137 I N 0.968 121.511 120.570 -0.044 0.000 2.163 137 I HA -0.283 3.888 4.170 0.002 0.000 0.243 137 I C 2.629 178.766 176.117 0.034 0.000 1.085 137 I CA 1.234 62.519 61.300 -0.024 0.000 1.347 137 I CB -0.356 37.642 38.000 -0.004 0.000 1.044 137 I HN 0.190 nan 8.210 nan 0.000 0.408 138 A N 0.848 123.699 122.820 0.053 0.000 1.898 138 A HA -0.162 4.159 4.320 0.002 0.000 0.216 138 A C 2.017 179.625 177.584 0.040 0.000 1.181 138 A CA 1.771 53.847 52.037 0.065 0.000 0.620 138 A CB -0.511 18.527 19.000 0.064 0.000 0.819 138 A HN 0.418 nan 8.150 nan 0.000 0.442 139 N N -0.380 118.333 118.700 0.021 0.000 2.333 139 N HA -0.005 4.736 4.740 0.002 0.000 0.178 139 N C 1.149 176.663 175.510 0.007 0.000 1.018 139 N CA 1.130 54.188 53.050 0.013 0.000 0.882 139 N CB -0.095 38.395 38.487 0.005 0.000 0.984 139 N HN 0.539 nan 8.380 nan 0.000 0.434 140 K N 0.223 120.622 120.400 -0.001 0.000 2.374 140 K HA 0.157 4.478 4.320 0.002 0.000 0.202 140 K C -0.336 176.261 176.600 -0.004 0.000 1.040 140 K CA -0.025 56.257 56.287 -0.008 0.000 1.085 140 K CB 0.758 33.245 32.500 -0.023 0.000 0.873 140 K HN -0.187 nan 8.250 nan 0.000 0.539 141 Q N 0.447 120.251 119.800 0.007 0.000 2.480 141 Q HA -0.192 4.149 4.340 0.002 0.000 0.265 141 Q C -1.098 174.899 176.000 -0.004 0.000 1.072 141 Q CA 1.260 57.073 55.803 0.017 0.000 1.018 141 Q CB -1.605 27.150 28.738 0.029 0.000 1.433 141 Q HN 0.232 nan 8.270 nan 0.000 0.513 142 K N -0.874 119.505 120.400 -0.034 0.000 2.443 142 K HA 0.877 5.198 4.320 0.002 0.000 0.251 142 K C -1.075 175.453 176.600 -0.119 0.000 0.972 142 K CA -0.455 55.795 56.287 -0.061 0.000 0.833 142 K CB 2.118 34.579 32.500 -0.065 0.000 1.317 142 K HN 0.056 nan 8.250 nan 0.000 0.441 143 A N 1.306 124.026 122.820 -0.166 0.000 2.357 143 A HA 0.431 4.752 4.320 0.002 0.000 0.295 143 A C -0.951 176.434 177.584 -0.331 0.000 1.121 143 A CA -0.601 51.247 52.037 -0.314 0.000 0.742 143 A CB 1.085 19.806 19.000 -0.464 0.000 1.181 143 A HN 0.513 nan 8.150 nan 0.000 0.454 144 T N 3.789 118.159 114.554 -0.307 0.000 2.738 144 T HA 0.470 4.822 4.350 0.002 0.000 0.298 144 T C -0.096 174.424 174.700 -0.300 0.000 0.962 144 T CA 0.039 61.978 62.100 -0.267 0.000 0.972 144 T CB -0.060 68.703 68.868 -0.174 0.000 0.928 144 T HN 0.403 nan 8.240 nan 0.000 0.474 145 L N 3.782 124.802 121.223 -0.337 0.000 2.350 145 L HA 0.636 4.977 4.340 0.002 0.000 0.275 145 L C 0.138 177.022 176.870 0.023 0.000 1.099 145 L CA -0.404 54.309 54.840 -0.211 0.000 0.808 145 L CB 1.242 43.153 42.059 -0.246 0.000 1.149 145 L HN 0.420 nan 8.230 nan 0.000 0.442 146 V N 2.728 122.758 119.914 0.193 0.000 2.588 146 V HA 0.532 4.653 4.120 0.002 0.000 0.304 146 V C -0.849 175.495 176.094 0.416 0.000 1.042 146 V CA -0.661 61.819 62.300 0.302 0.000 0.877 146 V CB 1.664 33.561 31.823 0.123 0.000 0.996 146 V HN 0.924 nan 8.190 nan 0.000 0.425 147 c N 7.477 126.328 118.600 0.418 0.000 2.365 147 c HA 0.865 5.436 4.570 0.002 0.000 0.351 147 c C -0.589 173.617 174.090 0.194 0.000 1.240 147 c CA -0.471 55.980 56.329 0.205 0.000 2.062 147 c CB 0.638 43.046 42.510 -0.171 0.000 2.387 147 c HN 1.042 nan 8.230 nan 0.000 0.537 148 L N 5.890 127.244 121.223 0.218 0.000 2.441 148 L HA 0.736 5.077 4.340 0.002 0.000 0.270 148 L C -0.235 176.756 176.870 0.203 0.000 0.973 148 L CA -0.123 54.845 54.840 0.214 0.000 0.842 148 L CB 1.271 43.480 42.059 0.249 0.000 1.239 148 L HN 0.879 nan 8.230 nan 0.000 0.406 149 A N 5.769 128.717 122.820 0.212 0.000 2.304 149 A HA 0.941 5.262 4.320 0.002 0.000 0.323 149 A C -0.319 177.528 177.584 0.438 0.000 1.195 149 A CA -0.541 51.646 52.037 0.249 0.000 0.826 149 A CB 0.706 19.782 19.000 0.127 0.000 1.184 149 A HN 0.780 nan 8.150 nan 0.000 0.496 150 R N 0.585 121.313 120.500 0.380 0.000 2.855 150 R HA 0.662 5.003 4.340 0.002 0.000 0.266 150 R C 0.617 177.083 176.300 0.276 0.000 1.034 150 R CA -0.364 55.917 56.100 0.302 0.000 0.944 150 R CB 1.710 32.116 30.300 0.178 0.000 1.219 150 R HN 1.609 nan 8.270 nan 0.000 0.474 151 G N 0.910 109.780 108.800 0.118 0.000 2.179 151 G HA2 -0.279 3.682 3.960 0.002 0.000 0.257 151 G HA3 -0.279 3.682 3.960 0.002 0.000 0.257 151 G C -0.179 174.819 174.900 0.163 0.000 1.010 151 G CA 0.952 46.110 45.100 0.095 0.000 0.736 151 G HN 0.466 nan 8.290 nan 0.000 0.513 152 F N -1.809 118.253 119.950 0.186 0.000 2.440 152 F HA 0.893 5.422 4.527 0.002 0.000 0.328 152 F C -0.335 175.772 175.800 0.511 0.000 1.070 152 F CA -2.538 55.580 58.000 0.197 0.000 1.011 152 F CB 1.323 40.396 39.000 0.121 0.000 1.226 152 F HN 0.094 nan 8.300 nan 0.000 0.491 153 F N 3.098 123.346 119.950 0.497 0.000 2.639 153 F HA 0.513 5.041 4.527 0.002 0.000 0.320 153 F C -2.768 173.339 175.800 0.511 0.000 1.128 153 F CA -2.069 56.227 58.000 0.494 0.000 1.037 153 F CB 1.907 41.108 39.000 0.335 0.000 1.288 153 F HN 0.319 nan 8.300 nan 0.000 0.463 154 P HA 0.184 nan 4.420 nan 0.000 0.341 154 P C -0.630 176.664 177.300 -0.011 0.000 1.332 154 P CA 0.279 63.081 63.100 -0.496 0.000 0.769 154 P CB 0.603 31.912 31.700 -0.652 0.000 1.726 155 D N -2.483 117.771 120.400 -0.243 0.000 2.738 155 D HA 0.014 4.655 4.640 0.002 0.000 0.246 155 D C -0.394 176.000 176.300 0.157 0.000 1.270 155 D CA -0.171 53.765 54.000 -0.107 0.000 0.833 155 D CB -1.549 38.735 40.800 -0.861 0.000 1.040 155 D HN 0.427 nan 8.370 nan 0.000 0.487 156 H N 0.533 119.546 119.070 -0.095 0.000 2.882 156 H HA 0.368 4.925 4.556 0.002 0.000 0.258 156 H C 0.030 175.334 175.328 -0.039 0.000 1.579 156 H CA -0.823 55.161 56.048 -0.107 0.000 1.340 156 H CB 0.607 30.268 29.762 -0.168 0.000 1.645 156 H HN 0.105 nan 8.280 nan 0.000 0.541 157 V N 0.084 120.055 119.914 0.096 0.000 2.962 157 V HA 0.563 4.684 4.120 0.002 0.000 0.313 157 V C -0.595 175.519 176.094 0.033 0.000 1.099 157 V CA -1.155 61.154 62.300 0.016 0.000 0.971 157 V CB 2.815 34.503 31.823 -0.225 0.000 1.028 157 V HN 0.421 nan 8.190 nan 0.000 0.430 158 E N 2.263 122.481 120.200 0.030 0.000 2.246 158 E HA 0.659 5.010 4.350 0.002 0.000 0.266 158 E C -1.224 175.381 176.600 0.009 0.000 0.880 158 E CA -0.331 56.094 56.400 0.043 0.000 0.762 158 E CB 2.477 32.236 29.700 0.099 0.000 1.180 158 E HN 0.878 nan 8.360 nan 0.000 0.416 159 L N 2.612 123.839 121.223 0.006 0.000 2.309 159 L HA 0.705 5.047 4.340 0.002 0.000 0.282 159 L C -0.834 176.036 176.870 0.000 0.000 1.036 159 L CA -0.154 54.666 54.840 -0.033 0.000 0.806 159 L CB 0.910 42.938 42.059 -0.052 0.000 1.220 159 L HN 0.721 nan 8.230 nan 0.000 0.429 160 S N 2.003 117.692 115.700 -0.018 0.000 2.595 160 S HA 0.651 5.122 4.470 0.002 0.000 0.281 160 S C -1.570 172.997 174.600 -0.056 0.000 1.117 160 S CA -0.804 57.407 58.200 0.017 0.000 0.873 160 S CB 1.166 64.438 63.200 0.119 0.000 1.108 160 S HN 0.595 nan 8.310 nan 0.000 0.477 161 W N 0.174 121.398 121.300 -0.127 0.000 2.666 161 W HA 0.693 5.354 4.660 0.002 0.000 0.334 161 W C -1.672 174.647 176.519 -0.335 0.000 1.051 161 W CA -0.276 57.032 57.345 -0.061 0.000 1.224 161 W CB 1.614 31.043 29.460 -0.053 0.000 1.405 161 W HN 0.689 nan 8.180 nan 0.000 0.513 162 W N 2.989 124.387 121.300 0.163 0.000 2.715 162 W HA 0.613 5.274 4.660 0.002 0.000 0.331 162 W C -1.280 175.196 176.519 -0.072 0.000 1.031 162 W CA -0.900 56.440 57.345 -0.009 0.000 1.237 162 W CB 1.220 30.623 29.460 -0.095 0.000 1.378 162 W HN -0.162 nan 8.180 nan 0.000 0.454 163 V N 4.636 124.584 119.914 0.057 0.000 2.409 163 V HA 0.257 4.378 4.120 0.002 0.000 0.291 163 V C 0.013 176.071 176.094 -0.060 0.000 1.020 163 V CA -1.115 61.151 62.300 -0.058 0.000 0.848 163 V CB 1.428 33.258 31.823 0.011 0.000 0.990 163 V HN 0.678 nan 8.190 nan 0.000 0.430 164 N N 4.043 122.652 118.700 -0.151 0.000 2.721 164 N HA -0.213 4.528 4.740 0.002 0.000 0.249 164 N C 1.166 176.700 175.510 0.040 0.000 1.072 164 N CA 1.595 54.627 53.050 -0.029 0.000 0.710 164 N CB -1.094 37.404 38.487 0.017 0.000 0.993 164 N HN 1.535 nan 8.380 nan 0.000 0.547 165 G N -1.601 107.218 108.800 0.032 0.000 2.162 165 G HA2 -0.351 3.610 3.960 0.002 0.000 0.260 165 G HA3 -0.351 3.610 3.960 0.002 0.000 0.260 165 G C -0.035 175.042 174.900 0.295 0.000 0.976 165 G CA 0.868 46.052 45.100 0.141 0.000 0.655 165 G HN 0.538 nan 8.290 nan 0.000 0.533 166 K N 0.276 120.813 120.400 0.228 0.000 2.378 166 K HA 0.432 4.753 4.320 0.002 0.000 0.252 166 K C -0.107 176.403 176.600 -0.150 0.000 0.931 166 K CA -0.762 55.602 56.287 0.129 0.000 0.794 166 K CB 2.092 34.608 32.500 0.027 0.000 1.181 166 K HN 0.284 nan 8.250 nan 0.000 0.425 167 E N 2.445 122.247 120.200 -0.662 0.000 2.376 167 E HA 0.115 4.466 4.350 0.002 0.000 0.266 167 E C -0.619 175.559 176.600 -0.703 0.000 1.009 167 E CA -0.546 55.136 56.400 -1.197 0.000 0.902 167 E CB 0.711 29.491 29.700 -1.533 0.000 0.972 167 E HN 0.356 nan 8.360 nan 0.000 0.439 168 V N 2.469 122.012 119.914 -0.617 0.000 2.815 168 V HA 0.419 4.540 4.120 0.002 0.000 0.314 168 V C -0.039 175.728 176.094 -0.544 0.000 1.064 168 V CA -0.451 61.573 62.300 -0.460 0.000 0.952 168 V CB 1.833 33.516 31.823 -0.233 0.000 1.020 168 V HN 0.868 nan 8.190 nan 0.000 0.439 169 H N 0.717 119.723 119.070 -0.108 0.000 2.926 169 H HA 0.312 4.869 4.556 0.002 0.000 0.249 169 H C 1.305 176.584 175.328 -0.081 0.000 0.963 169 H CA 0.762 56.764 56.048 -0.077 0.000 1.158 169 H CB 0.772 30.492 29.762 -0.070 0.000 1.445 169 H HN 0.715 nan 8.280 nan 0.000 0.452 170 S N 0.022 115.729 115.700 0.012 0.000 2.564 170 S HA 0.331 4.802 4.470 0.002 0.000 0.278 170 S C 1.387 175.926 174.600 -0.102 0.000 1.333 170 S CA 0.864 59.039 58.200 -0.042 0.000 1.048 170 S CB 0.301 63.465 63.200 -0.060 0.000 0.900 170 S HN 0.769 nan 8.310 nan 0.000 0.505 171 G N 2.367 111.105 108.800 -0.103 0.000 2.184 171 G HA2 -0.207 3.754 3.960 0.002 0.000 0.264 171 G HA3 -0.207 3.754 3.960 0.002 0.000 0.264 171 G C 0.018 174.804 174.900 -0.189 0.000 0.975 171 G CA 0.241 45.252 45.100 -0.149 0.000 0.642 171 G HN 0.996 nan 8.290 nan 0.000 0.536 172 V N 0.314 120.147 119.914 -0.135 0.000 2.483 172 V HA 0.801 4.922 4.120 0.002 0.000 0.295 172 V C 0.246 176.336 176.094 -0.007 0.000 1.035 172 V CA 0.170 62.399 62.300 -0.120 0.000 0.896 172 V CB 1.927 33.738 31.823 -0.020 0.000 0.986 172 V HN 0.582 nan 8.190 nan 0.000 0.447 173 S N 2.804 118.527 115.700 0.038 0.000 2.776 173 S HA 0.562 5.033 4.470 0.002 0.000 0.284 173 S C -0.533 174.152 174.600 0.141 0.000 1.160 173 S CA -0.336 57.907 58.200 0.073 0.000 1.051 173 S CB 1.242 64.462 63.200 0.034 0.000 1.037 173 S HN 1.048 nan 8.310 nan 0.000 0.485 174 T N 2.154 116.799 114.554 0.151 0.000 2.856 174 T HA 0.494 4.845 4.350 0.002 0.000 0.283 174 T C -0.722 174.057 174.700 0.132 0.000 1.008 174 T CA -0.731 61.472 62.100 0.171 0.000 0.997 174 T CB 0.878 69.861 68.868 0.191 0.000 0.992 174 T HN 0.500 nan 8.240 nan 0.000 0.454 175 D N 5.219 125.713 120.400 0.157 0.000 2.583 175 D HA 0.094 4.735 4.640 0.002 0.000 0.232 175 D C -1.306 175.036 176.300 0.071 0.000 1.128 175 D CA -1.056 53.032 54.000 0.147 0.000 0.859 175 D CB 1.284 42.230 40.800 0.243 0.000 1.169 175 D HN 0.452 nan 8.370 nan 0.000 0.481 176 P HA -0.088 nan 4.420 nan 0.000 0.221 176 P C 0.243 177.518 177.300 -0.042 0.000 1.150 176 P CA 1.033 64.129 63.100 -0.006 0.000 0.800 176 P CB 0.460 32.148 31.700 -0.020 0.000 0.787 177 Q N -0.811 118.925 119.800 -0.106 0.000 2.372 177 Q HA 0.644 4.985 4.340 0.002 0.000 0.273 177 Q C -1.245 174.634 176.000 -0.201 0.000 1.078 177 Q CA -0.996 54.718 55.803 -0.148 0.000 0.806 177 Q CB 1.629 30.254 28.738 -0.189 0.000 1.332 177 Q HN -0.011 nan 8.270 nan 0.000 0.435 178 A N 2.846 125.642 122.820 -0.040 0.000 2.462 178 A HA 0.371 4.692 4.320 0.002 0.000 0.243 178 A C -1.138 176.496 177.584 0.084 0.000 1.076 178 A CA 0.168 52.284 52.037 0.131 0.000 0.773 178 A CB -0.021 19.118 19.000 0.233 0.000 1.010 178 A HN 0.669 nan 8.150 nan 0.000 0.493 179 Y N 1.157 121.616 120.300 0.265 0.000 2.320 179 Y HA 0.313 4.864 4.550 0.002 0.000 0.334 179 Y C 0.829 176.843 175.900 0.190 0.000 1.055 179 Y CA -0.044 58.178 58.100 0.202 0.000 1.143 179 Y CB 1.296 39.826 38.460 0.118 0.000 1.193 179 Y HN 0.626 nan 8.280 nan 0.000 0.477 180 K N 3.422 123.960 120.400 0.231 0.000 2.349 180 K HA 0.018 4.339 4.320 0.002 0.000 0.289 180 K C 0.688 177.250 176.600 -0.064 0.000 1.064 180 K CA -0.014 56.203 56.287 -0.116 0.000 0.947 180 K CB 0.493 32.895 32.500 -0.163 0.000 1.007 180 K HN 0.878 nan 8.250 nan 0.000 0.478 181 E N 1.636 121.762 120.200 -0.124 0.000 2.431 181 E HA 0.083 4.435 4.350 0.002 0.000 0.200 181 E C -0.177 176.364 176.600 -0.099 0.000 0.995 181 E CA -0.121 56.236 56.400 -0.071 0.000 0.915 181 E CB 0.648 30.324 29.700 -0.040 0.000 0.930 181 E HN 0.211 nan 8.360 nan 0.000 0.496 190 Y N 1.352 121.450 120.300 -0.337 0.000 2.598 190 Y HA 0.836 5.387 4.550 0.002 0.000 0.340 190 Y C 0.395 175.876 175.900 -0.698 0.000 1.038 190 Y CA -0.368 57.408 58.100 -0.540 0.000 1.100 190 Y CB 2.216 40.200 38.460 -0.793 0.000 1.281 190 Y HN 0.897 nan 8.280 nan 0.000 0.488 191 A N 1.817 124.627 122.820 -0.016 0.000 2.435 191 A HA 0.839 5.160 4.320 0.002 0.000 0.304 191 A C -2.265 175.615 177.584 0.493 0.000 1.064 191 A CA -0.632 51.553 52.037 0.246 0.000 0.727 191 A CB 1.664 20.776 19.000 0.187 0.000 1.284 191 A HN 0.629 nan 8.150 nan 0.000 0.415 192 L N 1.393 122.943 121.223 0.546 0.000 2.455 192 L HA 0.770 5.111 4.340 0.002 0.000 0.264 192 L C -0.104 176.942 176.870 0.293 0.000 0.968 192 L CA 0.273 55.374 54.840 0.436 0.000 0.827 192 L CB 2.284 44.578 42.059 0.391 0.000 1.317 192 L HN 1.083 nan 8.230 nan 0.000 0.407 193 S N 2.401 118.256 115.700 0.259 0.000 2.634 193 S HA 0.966 5.437 4.470 0.002 0.000 0.296 193 S C -0.818 173.903 174.600 0.201 0.000 1.104 193 S CA -0.413 57.904 58.200 0.195 0.000 0.920 193 S CB 1.919 65.205 63.200 0.142 0.000 1.111 193 S HN 0.898 nan 8.310 nan 0.000 0.493 194 S N -0.073 115.766 115.700 0.232 0.000 2.537 194 S HA 0.561 5.032 4.470 0.002 0.000 0.271 194 S C -1.695 173.154 174.600 0.415 0.000 1.148 194 S CA -0.818 57.579 58.200 0.328 0.000 0.868 194 S CB 1.303 64.756 63.200 0.421 0.000 1.115 194 S HN 0.825 nan 8.310 nan 0.000 0.461 195 R N 1.533 122.197 120.500 0.273 0.000 2.514 195 R HA 0.681 5.022 4.340 0.002 0.000 0.301 195 R C -1.371 174.803 176.300 -0.209 0.000 0.962 195 R CA -0.844 55.303 56.100 0.077 0.000 0.882 195 R CB 1.667 31.960 30.300 -0.012 0.000 1.143 195 R HN 0.465 nan 8.270 nan 0.000 0.452 196 L N 2.599 123.467 121.223 -0.590 0.000 2.376 196 L HA 0.498 4.839 4.340 0.002 0.000 0.275 196 L C -1.102 175.450 176.870 -0.530 0.000 0.987 196 L CA -0.413 53.888 54.840 -0.898 0.000 0.828 196 L CB 1.565 42.510 42.059 -1.857 0.000 1.249 196 L HN 0.561 nan 8.230 nan 0.000 0.409 197 R N 4.329 124.615 120.500 -0.358 0.000 2.534 197 R HA 0.872 5.213 4.340 0.002 0.000 0.301 197 R C -1.347 174.834 176.300 -0.198 0.000 0.961 197 R CA -0.528 55.418 56.100 -0.255 0.000 0.871 197 R CB 1.708 31.895 30.300 -0.188 0.000 1.170 197 R HN 0.636 nan 8.270 nan 0.000 0.446 198 V N 0.649 120.477 119.914 -0.144 0.000 3.158 198 V HA 0.690 4.811 4.120 0.002 0.000 0.311 198 V C -0.175 175.919 176.094 0.001 0.000 1.181 198 V CA -0.763 61.499 62.300 -0.063 0.000 1.054 198 V CB 1.699 33.579 31.823 0.096 0.000 1.085 198 V HN 0.914 nan 8.190 nan 0.000 0.446 199 S N 0.955 116.689 115.700 0.057 0.000 2.593 199 S HA 0.544 5.015 4.470 0.002 0.000 0.269 199 S C 1.400 176.076 174.600 0.127 0.000 1.334 199 S CA 0.173 58.420 58.200 0.078 0.000 1.015 199 S CB 1.058 64.316 63.200 0.098 0.000 0.912 199 S HN 2.035 nan 8.310 nan 0.000 0.541 200 A N 2.417 125.271 122.820 0.057 0.000 1.908 200 A HA -0.056 4.265 4.320 0.002 0.000 0.218 200 A C 2.303 179.895 177.584 0.013 0.000 1.181 200 A CA 2.288 54.312 52.037 -0.022 0.000 0.627 200 A CB -2.008 16.983 19.000 -0.016 0.000 0.818 200 A HN 0.929 nan 8.150 nan 0.000 0.445 201 T N -1.011 113.631 114.554 0.146 0.000 2.684 201 T HA -0.156 4.195 4.350 0.002 0.000 0.267 201 T C 1.623 176.461 174.700 0.230 0.000 1.036 201 T CA 1.624 63.848 62.100 0.206 0.000 1.148 201 T CB -0.416 68.560 68.868 0.181 0.000 0.863 201 T HN 0.450 nan 8.240 nan 0.000 0.436 202 F N 0.688 120.722 119.950 0.139 0.000 2.134 202 F HA -0.069 4.460 4.527 0.002 0.000 0.299 202 F C 2.245 178.223 175.800 0.297 0.000 1.097 202 F CA 1.216 59.331 58.000 0.190 0.000 1.264 202 F CB -0.270 38.844 39.000 0.189 0.000 1.001 202 F HN 0.324 nan 8.300 nan 0.000 0.479 203 W N 0.194 121.617 121.300 0.206 0.000 2.402 203 W HA -0.212 4.449 4.660 0.002 0.000 0.286 203 W C 1.611 178.192 176.519 0.103 0.000 1.221 203 W CA 1.447 58.848 57.345 0.093 0.000 1.257 203 W CB -0.562 28.827 29.460 -0.119 0.000 1.120 203 W HN 0.073 nan 8.180 nan 0.000 0.551 204 H N 0.267 119.321 119.070 -0.026 0.000 2.555 204 H HA 0.010 4.567 4.556 0.002 0.000 0.269 204 H C 0.172 175.395 175.328 -0.175 0.000 0.988 204 H CA 0.698 56.658 56.048 -0.146 0.000 1.178 204 H CB -0.485 29.289 29.762 0.020 0.000 1.373 204 H HN -0.011 nan 8.280 nan 0.000 0.588 205 N N 1.561 120.217 118.700 -0.072 0.000 2.408 205 N HA 0.032 4.773 4.740 0.002 0.000 0.257 205 N C -1.815 173.609 175.510 -0.143 0.000 1.064 205 N CA -2.033 50.947 53.050 -0.117 0.000 0.952 205 N CB 1.522 39.897 38.487 -0.188 0.000 1.093 205 N HN -0.075 nan 8.380 nan 0.000 0.490 206 P HA -0.202 nan 4.420 nan 0.000 0.217 206 P C 1.196 178.503 177.300 0.012 0.000 1.148 206 P CA 1.220 64.292 63.100 -0.047 0.000 0.834 206 P CB 0.248 31.918 31.700 -0.051 0.000 0.783 207 R N -0.648 119.831 120.500 -0.035 0.000 2.120 207 R HA -0.063 4.278 4.340 0.002 0.000 0.234 207 R C 0.203 176.501 176.300 -0.003 0.000 1.123 207 R CA 0.816 56.914 56.100 -0.004 0.000 0.975 207 R CB -0.375 29.897 30.300 -0.047 0.000 0.866 207 R HN 0.175 nan 8.270 nan 0.000 0.446 208 N N 1.225 119.819 118.700 -0.177 0.000 2.470 208 N HA -0.046 4.695 4.740 0.002 0.000 0.268 208 N C -1.101 174.136 175.510 -0.455 0.000 1.136 208 N CA 0.302 53.095 53.050 -0.427 0.000 0.961 208 N CB 0.844 38.814 38.487 -0.861 0.000 1.067 208 N HN 0.354 nan 8.380 nan 0.000 0.468 209 H N 2.445 121.049 119.070 -0.777 0.000 2.539 209 H HA 0.344 4.901 4.556 0.002 0.000 0.332 209 H C -1.112 173.706 175.328 -0.851 0.000 1.031 209 H CA -0.733 54.690 56.048 -1.041 0.000 1.206 209 H CB 0.506 29.771 29.762 -0.828 0.000 1.446 209 H HN 0.292 nan 8.280 nan 0.000 0.496 210 F N 4.159 124.006 119.950 -0.171 0.000 2.458 210 F HA 0.451 4.979 4.527 0.002 0.000 0.336 210 F C 0.217 176.005 175.800 -0.020 0.000 1.114 210 F CA -0.828 57.179 58.000 0.012 0.000 0.987 210 F CB 1.686 40.839 39.000 0.255 0.000 1.130 210 F HN 0.391 nan 8.300 nan 0.000 0.458 211 R N 2.385 122.997 120.500 0.187 0.000 2.538 211 R HA 0.576 4.917 4.340 0.002 0.000 0.292 211 R C -1.759 174.630 176.300 0.148 0.000 1.008 211 R CA -0.512 55.652 56.100 0.107 0.000 0.896 211 R CB 1.594 31.842 30.300 -0.086 0.000 1.187 211 R HN 0.900 nan 8.270 nan 0.000 0.440 212 c N 4.366 122.895 118.600 -0.118 0.000 2.307 212 c HA 0.425 4.996 4.570 0.002 0.000 0.340 212 c C -0.303 173.653 174.090 -0.223 0.000 1.275 212 c CA -0.218 55.807 56.329 -0.507 0.000 1.811 212 c CB 0.880 42.867 42.510 -0.871 0.000 2.372 212 c HN 0.896 nan 8.230 nan 0.000 0.531 213 Q N 4.654 124.377 119.800 -0.128 0.000 2.331 213 Q HA 0.653 4.994 4.340 0.002 0.000 0.267 213 Q C -1.640 174.314 176.000 -0.078 0.000 1.006 213 Q CA -0.476 55.286 55.803 -0.068 0.000 0.818 213 Q CB 1.755 30.494 28.738 0.002 0.000 1.276 213 Q HN 0.707 nan 8.270 nan 0.000 0.450 214 V N 4.603 124.458 119.914 -0.099 0.000 2.357 214 V HA 0.233 4.354 4.120 0.002 0.000 0.284 214 V C -0.361 175.682 176.094 -0.084 0.000 1.018 214 V CA -0.629 61.607 62.300 -0.105 0.000 0.841 214 V CB 1.404 33.133 31.823 -0.157 0.000 0.991 214 V HN 0.792 nan 8.190 nan 0.000 0.437 215 Q N 4.175 123.932 119.800 -0.071 0.000 2.314 215 Q HA 0.380 4.721 4.340 0.002 0.000 0.257 215 Q C -1.350 174.570 176.000 -0.133 0.000 0.975 215 Q CA -0.443 55.290 55.803 -0.117 0.000 0.933 215 Q CB 0.844 29.501 28.738 -0.136 0.000 1.195 215 Q HN 0.665 nan 8.270 nan 0.000 0.426 216 F N 5.140 124.919 119.950 -0.286 0.000 2.411 216 F HA 0.309 4.837 4.527 0.002 0.000 0.352 216 F C -0.810 174.832 175.800 -0.264 0.000 1.123 216 F CA -0.656 57.208 58.000 -0.226 0.000 1.044 216 F CB 0.818 39.719 39.000 -0.164 0.000 1.135 216 F HN 0.555 nan 8.300 nan 0.000 0.461 217 H N 5.591 124.286 119.070 -0.626 0.000 2.640 217 H HA 0.392 4.949 4.556 0.002 0.000 0.297 217 H C 0.334 175.164 175.328 -0.831 0.000 1.073 217 H CA 0.063 55.822 56.048 -0.483 0.000 1.305 217 H CB 1.052 30.690 29.762 -0.207 0.000 1.404 217 H HN 0.914 nan 8.280 nan 0.000 0.459 218 G N 2.770 111.303 108.800 -0.445 0.000 3.247 218 G HA2 0.387 4.348 3.960 0.002 0.000 0.163 218 G HA3 0.387 4.348 3.960 0.002 0.000 0.163 218 G C 0.020 174.850 174.900 -0.117 0.000 1.206 218 G CA -0.721 44.194 45.100 -0.308 0.000 0.918 218 G HN 0.417 nan 8.290 nan 0.000 0.625 219 L N 0.533 121.728 121.223 -0.047 0.000 2.472 219 L HA 0.399 4.740 4.340 0.002 0.000 0.260 219 L C 0.591 177.451 176.870 -0.017 0.000 1.209 219 L CA -0.284 54.544 54.840 -0.020 0.000 0.817 219 L CB 1.052 43.106 42.059 -0.008 0.000 1.106 219 L HN 0.281 nan 8.230 nan 0.000 0.479 220 S N -0.752 114.950 115.700 0.003 0.000 2.722 220 S HA 0.098 4.569 4.470 0.002 0.000 0.292 220 S C 0.841 175.450 174.600 0.014 0.000 1.135 220 S CA -0.653 57.551 58.200 0.006 0.000 1.003 220 S CB 1.711 64.917 63.200 0.010 0.000 1.067 220 S HN 0.671 nan 8.310 nan 0.000 0.546 221 E N 0.649 120.856 120.200 0.012 0.000 2.265 221 E HA -0.160 4.191 4.350 0.002 0.000 0.196 221 E C 1.366 177.985 176.600 0.031 0.000 0.996 221 E CA 0.960 57.371 56.400 0.019 0.000 0.832 221 E CB 0.086 29.794 29.700 0.013 0.000 0.756 221 E HN 0.625 nan 8.360 nan 0.000 0.491 222 E N 0.342 120.558 120.200 0.028 0.000 2.285 222 E HA -0.075 4.276 4.350 0.002 0.000 0.194 222 E C -0.229 176.399 176.600 0.045 0.000 0.997 222 E CA 0.071 56.490 56.400 0.031 0.000 0.845 222 E CB 0.255 29.966 29.700 0.020 0.000 0.782 222 E HN 0.239 nan 8.360 nan 0.000 0.491 223 D N 1.440 121.875 120.400 0.058 0.000 2.382 223 D HA 0.057 4.698 4.640 0.002 0.000 0.245 223 D C -0.247 176.129 176.300 0.127 0.000 1.120 223 D CA 0.419 54.473 54.000 0.089 0.000 0.890 223 D CB 0.854 41.716 40.800 0.104 0.000 1.201 223 D HN -0.108 nan 8.370 nan 0.000 0.433 224 K N 1.379 121.858 120.400 0.131 0.000 2.276 224 K HA 0.211 4.532 4.320 0.002 0.000 0.283 224 K C -0.368 176.379 176.600 0.244 0.000 1.044 224 K CA -0.464 55.907 56.287 0.139 0.000 0.944 224 K CB 1.646 34.188 32.500 0.070 0.000 1.012 224 K HN 0.440 nan 8.250 nan 0.000 0.472 225 W N 5.976 127.284 121.300 0.014 0.000 2.543 225 W HA 0.245 4.906 4.660 0.002 0.000 0.318 225 W C -2.352 174.173 176.519 0.011 0.000 1.002 225 W CA -2.031 55.324 57.345 0.016 0.000 1.302 225 W CB 1.078 30.551 29.460 0.022 0.000 1.299 225 W HN 0.516 nan 8.180 nan 0.000 0.424 226 P HA -0.104 nan 4.420 nan 0.000 0.273 226 P C -0.428 176.774 177.300 -0.163 0.000 1.237 226 P CA 0.747 63.676 63.100 -0.284 0.000 0.813 226 P CB 0.821 32.287 31.700 -0.389 0.000 0.930 227 E N -0.780 119.372 120.200 -0.079 0.000 2.349 227 E HA 0.398 4.749 4.350 0.002 0.000 0.262 227 E C 1.031 177.638 176.600 0.012 0.000 1.088 227 E CA 0.258 56.659 56.400 0.002 0.000 0.899 227 E CB 0.318 30.019 29.700 0.002 0.000 1.044 227 E HN 0.698 nan 8.360 nan 0.000 0.420 228 G N 0.966 109.801 108.800 0.058 0.000 2.268 228 G HA2 -0.282 3.679 3.960 0.002 0.000 0.240 228 G HA3 -0.282 3.679 3.960 0.002 0.000 0.240 228 G C 0.331 175.290 174.900 0.100 0.000 1.010 228 G CA 0.301 45.435 45.100 0.057 0.000 0.618 228 G HN 0.541 nan 8.290 nan 0.000 0.516 229 S N 1.284 117.093 115.700 0.182 0.000 2.536 229 S HA 0.737 5.208 4.470 0.002 0.000 0.298 229 S C -2.814 172.012 174.600 0.377 0.000 1.083 229 S CA -1.073 57.297 58.200 0.284 0.000 0.995 229 S CB 1.883 65.315 63.200 0.388 0.000 1.058 229 S HN 0.132 nan 8.310 nan 0.000 0.488 230 P HA 0.185 nan 4.420 nan 0.000 0.271 230 P C -1.044 176.088 177.300 -0.279 0.000 1.220 230 P CA -0.260 62.852 63.100 0.019 0.000 0.768 230 P CB 0.270 31.955 31.700 -0.024 0.000 0.848 231 K N 5.578 125.709 120.400 -0.449 0.000 2.383 231 K HA 0.106 4.427 4.320 0.002 0.000 0.286 231 K C -1.809 174.396 176.600 -0.659 0.000 1.051 231 K CA -1.573 54.124 56.287 -0.984 0.000 0.974 231 K CB 0.116 32.353 32.500 -0.439 0.000 0.968 231 K HN 0.325 nan 8.250 nan 0.000 0.475 232 P HA -0.022 nan 4.420 nan 0.000 0.231 232 P C 0.109 177.341 177.300 -0.113 0.000 1.756 232 P CA -0.206 62.686 63.100 -0.346 0.000 0.990 232 P CB -0.351 31.161 31.700 -0.313 0.000 1.973 233 V N -0.558 119.289 119.914 -0.112 0.000 3.385 233 V HA 0.319 4.440 4.120 0.002 0.000 0.301 233 V C 0.638 176.755 176.094 0.038 0.000 1.082 233 V CA -0.316 61.960 62.300 -0.041 0.000 1.085 233 V CB -0.492 31.297 31.823 -0.056 0.000 1.152 233 V HN 0.130 nan 8.190 nan 0.000 0.465 234 T N 4.028 118.576 114.554 -0.009 0.000 2.867 234 T HA 0.386 4.737 4.350 0.002 0.000 0.297 234 T C -0.025 174.656 174.700 -0.031 0.000 0.989 234 T CA 0.416 62.488 62.100 -0.048 0.000 1.159 234 T CB -0.411 68.409 68.868 -0.080 0.000 0.928 234 T HN 1.039 nan 8.240 nan 0.000 0.538 235 Q N 2.365 122.154 119.800 -0.017 0.000 2.633 235 Q HA 0.427 4.768 4.340 0.002 0.000 0.289 235 Q C -1.746 174.227 176.000 -0.044 0.000 0.940 235 Q CA -1.262 54.524 55.803 -0.029 0.000 0.785 235 Q CB 1.249 29.980 28.738 -0.011 0.000 1.467 235 Q HN 0.323 nan 8.270 nan 0.000 0.401 236 N N 0.564 119.226 118.700 -0.065 0.000 2.405 236 N HA 0.641 5.382 4.740 0.002 0.000 0.299 236 N C -1.128 174.337 175.510 -0.076 0.000 1.075 236 N CA -0.312 52.692 53.050 -0.078 0.000 0.884 236 N CB 1.491 39.917 38.487 -0.101 0.000 1.194 236 N HN 0.531 nan 8.380 nan 0.000 0.491 237 I N 0.722 121.243 120.570 -0.080 0.000 2.498 237 I HA 0.350 4.521 4.170 0.002 0.000 0.290 237 I C -0.326 175.743 176.117 -0.081 0.000 1.032 237 I CA -0.353 60.901 61.300 -0.077 0.000 1.073 237 I CB 1.767 39.718 38.000 -0.081 0.000 1.251 237 I HN 0.265 nan 8.210 nan 0.000 0.426 238 S N 3.430 119.089 115.700 -0.068 0.000 2.632 238 S HA 0.927 5.398 4.470 0.002 0.000 0.289 238 S C -0.909 173.672 174.600 -0.031 0.000 1.115 238 S CA -0.779 57.380 58.200 -0.068 0.000 0.889 238 S CB 2.289 65.440 63.200 -0.083 0.000 1.116 238 S HN 0.727 nan 8.310 nan 0.000 0.486 239 A N 1.393 124.198 122.820 -0.024 0.000 2.475 239 A HA 0.855 5.176 4.320 0.002 0.000 0.301 239 A C -0.912 176.708 177.584 0.060 0.000 1.059 239 A CA -0.731 51.318 52.037 0.021 0.000 0.710 239 A CB 1.408 20.413 19.000 0.009 0.000 1.288 239 A HN 0.872 nan 8.150 nan 0.000 0.408 240 E N 0.259 120.532 120.200 0.122 0.000 2.449 240 E HA 0.826 5.177 4.350 0.002 0.000 0.278 240 E C -0.836 175.903 176.600 0.232 0.000 0.992 240 E CA -0.831 55.667 56.400 0.164 0.000 0.807 240 E CB 1.979 31.769 29.700 0.150 0.000 1.350 240 E HN 1.641 nan 8.360 nan 0.000 0.462 241 A N 0.543 123.508 122.820 0.241 0.000 2.610 241 A HA 0.599 4.920 4.320 0.002 0.000 0.291 241 A C -1.974 175.813 177.584 0.339 0.000 1.086 241 A CA -0.834 51.442 52.037 0.399 0.000 0.677 241 A CB 1.314 20.589 19.000 0.459 0.000 1.278 241 A HN 0.563 nan 8.150 nan 0.000 0.414 242 W N 0.508 121.970 121.300 0.271 0.000 2.719 242 W HA 0.549 5.210 4.660 0.002 0.000 0.352 242 W C 0.713 177.192 176.519 -0.066 0.000 1.085 242 W CA -0.330 57.108 57.345 0.156 0.000 1.187 242 W CB 1.998 31.454 29.460 -0.006 0.000 1.417 242 W HN 1.188 nan 8.180 nan 0.000 0.557 243 G N 1.708 110.529 108.800 0.036 0.000 2.614 243 G HA2 0.444 4.405 3.960 0.002 0.000 0.239 243 G HA3 0.444 4.405 3.960 0.002 0.000 0.239 243 G C -0.618 174.029 174.900 -0.420 0.000 1.240 243 G CA -0.279 44.520 45.100 -0.502 0.000 0.842 243 G HN 0.489 nan 8.290 nan 0.000 0.584 244 R N 0.055 120.202 120.500 -0.589 0.000 2.680 244 R HA 0.648 4.989 4.340 0.002 0.000 0.269 244 R C -0.195 176.043 176.300 -0.103 0.000 1.026 244 R CA -0.790 55.170 56.100 -0.234 0.000 0.889 244 R CB 1.257 31.488 30.300 -0.115 0.000 1.241 244 R HN 0.719 nan 8.270 nan 0.000 0.463 245 A N 0.000 122.769 122.820 -0.085 0.000 2.254 245 A HA 0.000 4.321 4.320 0.002 0.000 0.244 245 A CA 0.000 51.925 52.037 -0.187 0.000 0.836 245 A CB 0.000 18.902 19.000 -0.163 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486