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 2d4a_1_D DATA FIRST_RESID 1 DATA SEQUENCE MITILGAGKV GMATAVMLMM RGYDDLLLIA RTPGKPQGEA LDLAHAAAEL DATA SEQUENCE GVDIRISGSN SYEDMRGSDI VLVTAGIGRK PGMTREQLLE ANANTMADLA DATA SEQUENCE EKIKAYAKDA IVVITTNPVD AMTYVMYKKT GFPRERVIGF SGILDSARMA DATA SEQUENCE YYISQKLGVS FKSVNAIVLG MHGQKMFPVP RLSSVGGVPL EHLMSKEEIE DATA SEQUENCE EVVSETVNAG AKITELRGYS SNYGPAAGLV LTVEAIKRDS KRIYPYSLYL DATA SEQUENCE QGEYGYNDIV AEVPAVIGKS GIERIIELPL TEDEKRKFDE AVQAVKKLVE DATA SEQUENCE TLPPQLRE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 I N 1.552 122.144 120.570 0.037 0.000 2.330 2 I HA 0.444 4.614 4.170 -0.000 0.000 0.289 2 I C -0.645 175.492 176.117 0.033 0.000 1.001 2 I CA -0.620 60.704 61.300 0.039 0.000 1.193 2 I CB 1.984 40.013 38.000 0.049 0.000 1.345 2 I HN 0.654 nan 8.210 nan 0.000 0.461 3 T N 7.258 121.834 114.554 0.037 0.000 2.767 3 T HA 0.551 4.901 4.350 -0.000 0.000 0.288 3 T C -0.022 174.697 174.700 0.032 0.000 0.963 3 T CA -0.247 61.873 62.100 0.032 0.000 1.019 3 T CB 0.921 69.816 68.868 0.045 0.000 0.923 3 T HN 0.274 nan 8.240 nan 0.000 0.468 4 I N 3.841 124.423 120.570 0.019 0.000 2.354 4 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 4 I C -0.837 175.292 176.117 0.022 0.000 0.989 4 I CA -0.888 60.423 61.300 0.019 0.000 1.188 4 I CB 1.345 39.349 38.000 0.008 0.000 1.342 4 I HN 0.251 nan 8.210 nan 0.000 0.457 5 L N 6.564 127.812 121.223 0.043 0.000 2.272 5 L HA 0.589 4.929 4.340 -0.000 0.000 0.284 5 L C 0.693 177.595 176.870 0.053 0.000 1.045 5 L CA 0.380 55.261 54.840 0.069 0.000 0.842 5 L CB 0.472 42.603 42.059 0.120 0.000 1.224 5 L HN 0.884 nan 8.230 nan 0.000 0.430 6 G N 1.569 110.387 108.800 0.031 0.000 4.386 6 G HA2 0.272 4.232 3.960 -0.000 0.000 0.183 6 G HA3 0.272 4.232 3.960 -0.000 0.000 0.183 6 G C 0.552 175.455 174.900 0.006 0.000 1.226 6 G CA 0.271 45.385 45.100 0.024 0.000 0.926 6 G HN 0.781 nan 8.290 nan 0.000 0.306 7 A N -0.066 122.751 122.820 -0.006 0.000 2.799 7 A HA 0.088 4.408 4.320 -0.000 0.000 0.274 7 A C 1.819 179.396 177.584 -0.013 0.000 1.393 7 A CA 2.354 54.382 52.037 -0.016 0.000 0.909 7 A CB -1.722 17.261 19.000 -0.028 0.000 1.012 7 A HN 2.134 nan 8.150 nan 0.000 0.653 8 G N -1.487 107.309 108.800 -0.007 0.000 2.714 8 G HA2 0.427 4.387 3.960 -0.000 0.000 0.197 8 G HA3 0.427 4.387 3.960 -0.000 0.000 0.197 8 G C 0.741 175.634 174.900 -0.012 0.000 1.449 8 G CA 0.423 45.517 45.100 -0.011 0.000 1.065 8 G HN 0.442 nan 8.290 nan 0.000 0.575 9 K N -1.531 118.861 120.400 -0.014 0.000 2.067 9 K HA 0.066 4.386 4.320 -0.000 0.000 0.203 9 K C 2.431 179.040 176.600 0.015 0.000 1.048 9 K CA 0.965 57.248 56.287 -0.007 0.000 0.954 9 K CB -0.294 32.193 32.500 -0.022 0.000 0.737 9 K HN 0.175 nan 8.250 nan 0.000 0.444 10 V N 0.138 120.058 119.914 0.010 0.000 2.488 10 V HA 0.011 4.131 4.120 -0.000 0.000 0.246 10 V C 1.835 177.931 176.094 0.003 0.000 1.046 10 V CA 2.124 64.425 62.300 0.002 0.000 1.053 10 V CB -0.299 31.518 31.823 -0.010 0.000 0.679 10 V HN 0.459 nan 8.190 nan 0.000 0.458 11 G N -0.264 108.538 108.800 0.003 0.000 2.418 11 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 11 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 11 G C 1.520 176.425 174.900 0.008 0.000 1.158 11 G CA 1.188 46.289 45.100 0.002 0.000 0.771 11 G HN 0.406 nan 8.290 nan 0.000 0.545 12 M N 1.025 120.633 119.600 0.013 0.000 2.319 12 M HA 0.179 4.659 4.480 -0.000 0.000 0.265 12 M C 2.893 179.218 176.300 0.041 0.000 1.068 12 M CA 0.879 56.190 55.300 0.019 0.000 1.118 12 M CB -0.930 31.680 32.600 0.015 0.000 1.395 12 M HN 0.319 nan 8.290 nan 0.000 0.435 13 A N -0.280 122.580 122.820 0.067 0.000 1.929 13 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 13 A C 2.267 179.887 177.584 0.060 0.000 1.176 13 A CA 2.016 54.120 52.037 0.113 0.000 0.628 13 A CB -0.976 18.149 19.000 0.209 0.000 0.816 13 A HN 0.455 nan 8.150 nan 0.000 0.444 14 T N 0.526 115.098 114.554 0.029 0.000 2.746 14 T HA -0.033 4.317 4.350 -0.000 0.000 0.267 14 T C 2.221 176.929 174.700 0.013 0.000 1.039 14 T CA 1.572 63.676 62.100 0.006 0.000 1.142 14 T CB -0.465 68.393 68.868 -0.016 0.000 0.866 14 T HN 0.577 nan 8.240 nan 0.000 0.444 15 A N 1.134 123.961 122.820 0.012 0.000 1.877 15 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 15 A C 2.614 180.201 177.584 0.005 0.000 1.186 15 A CA 1.405 53.447 52.037 0.008 0.000 0.620 15 A CB -1.107 17.893 19.000 0.001 0.000 0.822 15 A HN 0.339 nan 8.150 nan 0.000 0.443 16 V N 0.051 119.970 119.914 0.008 0.000 2.255 16 V HA -0.359 3.761 4.120 -0.000 0.000 0.247 16 V C 2.675 178.762 176.094 -0.011 0.000 1.051 16 V CA 2.454 64.754 62.300 -0.001 0.000 1.018 16 V CB -0.755 31.072 31.823 0.006 0.000 0.641 16 V HN 0.589 nan 8.190 nan 0.000 0.445 17 M N -1.070 118.528 119.600 -0.004 0.000 2.229 17 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 17 M C 2.164 178.454 176.300 -0.016 0.000 1.063 17 M CA 1.753 57.046 55.300 -0.012 0.000 1.114 17 M CB -0.394 32.207 32.600 0.001 0.000 1.387 17 M HN 0.275 nan 8.290 nan 0.000 0.420 18 L N -0.306 120.922 121.223 0.008 0.000 2.109 18 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 18 L C 2.739 179.590 176.870 -0.031 0.000 1.086 18 L CA 0.679 55.535 54.840 0.026 0.000 0.760 18 L CB -0.490 41.609 42.059 0.067 0.000 0.910 18 L HN 0.429 nan 8.230 nan 0.000 0.437 19 M N -0.582 119.001 119.600 -0.028 0.000 2.175 19 M HA -0.199 4.281 4.480 -0.000 0.000 0.264 19 M C 2.297 178.555 176.300 -0.071 0.000 1.063 19 M CA 1.807 57.084 55.300 -0.039 0.000 1.119 19 M CB -0.262 32.324 32.600 -0.024 0.000 1.377 19 M HN 0.201 nan 8.290 nan 0.000 0.415 20 M N 0.428 119.981 119.600 -0.078 0.000 2.065 20 M HA -0.195 4.285 4.480 -0.000 0.000 0.259 20 M C 1.970 178.173 176.300 -0.162 0.000 1.071 20 M CA 1.664 56.908 55.300 -0.094 0.000 1.109 20 M CB -1.470 31.083 32.600 -0.079 0.000 1.313 20 M HN 0.272 nan 8.290 nan 0.000 0.408 21 R N 0.031 120.368 120.500 -0.270 0.000 2.285 21 R HA 0.043 4.383 4.340 -0.000 0.000 0.213 21 R C 1.026 177.002 176.300 -0.540 0.000 1.068 21 R CA 0.760 56.533 56.100 -0.546 0.000 1.004 21 R CB -1.067 28.586 30.300 -1.080 0.000 0.873 21 R HN 0.680 nan 8.270 nan 0.000 0.467 22 G N 1.558 110.189 108.800 -0.282 0.000 2.422 22 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.301 22 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.301 22 G C 0.234 175.094 174.900 -0.067 0.000 0.981 22 G CA 0.642 45.660 45.100 -0.137 0.000 0.994 22 G HN 0.355 nan 8.290 nan 0.000 0.514 23 Y N -0.403 119.904 120.300 0.013 0.000 2.439 23 Y HA 0.301 4.851 4.550 -0.000 0.000 0.292 23 Y C 1.590 177.498 175.900 0.014 0.000 1.130 23 Y CA 0.957 59.067 58.100 0.016 0.000 1.254 23 Y CB 0.261 38.733 38.460 0.020 0.000 1.000 23 Y HN 0.548 nan 8.280 nan 0.000 0.554 24 D N -2.534 117.963 120.400 0.161 0.000 2.827 24 D HA 0.054 4.694 4.640 -0.000 0.000 0.336 24 D C -1.817 174.521 176.300 0.064 0.000 1.374 24 D CA -0.680 53.379 54.000 0.097 0.000 0.794 24 D CB 0.498 41.355 40.800 0.095 0.000 1.364 24 D HN -0.278 nan 8.370 nan 0.000 0.464 25 D N 0.273 120.699 120.400 0.044 0.000 2.339 25 D HA 0.471 5.111 4.640 -0.000 0.000 0.245 25 D C -0.214 176.104 176.300 0.030 0.000 1.115 25 D CA -0.033 53.984 54.000 0.028 0.000 0.917 25 D CB 0.821 41.632 40.800 0.019 0.000 1.192 25 D HN 0.406 nan 8.370 nan 0.000 0.428 26 L N -1.139 120.095 121.223 0.019 0.000 2.431 26 L HA 0.570 4.910 4.340 -0.000 0.000 0.266 26 L C -1.515 175.355 176.870 0.001 0.000 0.978 26 L CA -0.924 53.926 54.840 0.017 0.000 0.822 26 L CB 2.314 44.386 42.059 0.022 0.000 1.310 26 L HN 0.157 nan 8.230 nan 0.000 0.409 27 L N 4.798 126.020 121.223 -0.001 0.000 2.325 27 L HA 0.482 4.822 4.340 -0.000 0.000 0.281 27 L C -1.296 175.560 176.870 -0.024 0.000 1.004 27 L CA -0.609 54.221 54.840 -0.017 0.000 0.823 27 L CB 2.013 44.061 42.059 -0.018 0.000 1.236 27 L HN 0.634 nan 8.230 nan 0.000 0.415 28 L N 6.458 127.658 121.223 -0.038 0.000 2.276 28 L HA 0.512 4.852 4.340 -0.000 0.000 0.286 28 L C 0.019 176.841 176.870 -0.080 0.000 1.061 28 L CA -0.187 54.626 54.840 -0.046 0.000 0.807 28 L CB 1.434 43.466 42.059 -0.044 0.000 1.177 28 L HN 0.553 nan 8.230 nan 0.000 0.429 29 I N 2.591 123.105 120.570 -0.094 0.000 2.498 29 I HA 0.748 4.918 4.170 -0.000 0.000 0.290 29 I C -0.247 175.768 176.117 -0.169 0.000 1.032 29 I CA -0.512 60.675 61.300 -0.189 0.000 1.073 29 I CB 2.217 40.052 38.000 -0.276 0.000 1.251 29 I HN 0.697 nan 8.210 nan 0.000 0.426 30 A N 5.493 128.191 122.820 -0.204 0.000 2.604 30 A HA 0.517 4.837 4.320 -0.000 0.000 0.295 30 A C 0.538 178.056 177.584 -0.110 0.000 1.067 30 A CA -0.854 51.121 52.037 -0.103 0.000 0.683 30 A CB 1.535 20.506 19.000 -0.048 0.000 1.281 30 A HN 0.837 nan 8.150 nan 0.000 0.407 31 R N 0.270 120.771 120.500 0.003 0.000 2.075 31 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 31 R C 0.037 176.339 176.300 0.004 0.000 1.126 31 R CA 1.705 57.829 56.100 0.041 0.000 0.963 31 R CB -1.192 29.173 30.300 0.108 0.000 0.858 31 R HN 0.545 nan 8.270 nan 0.000 0.435 32 T N 5.520 120.073 114.554 -0.002 0.000 2.792 32 T HA 0.106 4.456 4.350 -0.000 0.000 0.286 32 T C -2.240 172.445 174.700 -0.025 0.000 0.970 32 T CA -0.811 61.283 62.100 -0.010 0.000 1.187 32 T CB 0.956 69.817 68.868 -0.011 0.000 0.915 32 T HN 0.263 nan 8.240 nan 0.000 0.529 33 P HA 0.157 nan 4.420 nan 0.000 0.268 33 P C 1.065 178.348 177.300 -0.028 0.000 1.204 33 P CA 0.335 63.418 63.100 -0.027 0.000 0.768 33 P CB 0.689 32.378 31.700 -0.019 0.000 0.842 34 G N 2.783 111.562 108.800 -0.035 0.000 2.304 34 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.252 34 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.252 34 G C 1.304 176.182 174.900 -0.036 0.000 1.014 34 G CA 0.502 45.582 45.100 -0.033 0.000 0.619 34 G HN 0.569 nan 8.290 nan 0.000 0.525 35 K N 1.433 121.811 120.400 -0.036 0.000 1.985 35 K HA -0.020 4.300 4.320 -0.000 0.000 0.210 35 K C 0.408 176.982 176.600 -0.043 0.000 1.047 35 K CA 2.036 58.302 56.287 -0.035 0.000 0.932 35 K CB -1.060 31.421 32.500 -0.031 0.000 0.716 35 K HN 0.441 nan 8.250 nan 0.000 0.439 36 P HA -0.105 nan 4.420 nan 0.000 0.219 36 P C 0.994 178.258 177.300 -0.060 0.000 1.150 36 P CA 1.404 64.469 63.100 -0.058 0.000 0.814 36 P CB 0.051 31.705 31.700 -0.075 0.000 0.787 37 Q N 0.035 119.799 119.800 -0.059 0.000 2.123 37 Q HA 0.005 4.345 4.340 -0.000 0.000 0.199 37 Q C 2.609 178.571 176.000 -0.063 0.000 0.966 37 Q CA 1.836 57.603 55.803 -0.060 0.000 0.845 37 Q CB -1.366 27.340 28.738 -0.052 0.000 0.907 37 Q HN 0.267 nan 8.270 nan 0.000 0.439 38 G N 0.602 109.370 108.800 -0.054 0.000 2.422 38 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 38 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 38 G C 1.237 176.098 174.900 -0.065 0.000 1.146 38 G CA 0.684 45.752 45.100 -0.053 0.000 0.769 38 G HN 0.241 nan 8.290 nan 0.000 0.547 39 E N 0.458 120.622 120.200 -0.060 0.000 2.060 39 E HA 0.060 4.410 4.350 -0.000 0.000 0.189 39 E C 3.015 179.569 176.600 -0.076 0.000 0.974 39 E CA 0.600 56.964 56.400 -0.059 0.000 0.808 39 E CB -0.221 29.454 29.700 -0.043 0.000 0.768 39 E HN 0.334 nan 8.360 nan 0.000 0.453 40 A N 1.642 124.417 122.820 -0.074 0.000 1.986 40 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 40 A C 2.190 179.698 177.584 -0.126 0.000 1.171 40 A CA 1.170 53.158 52.037 -0.081 0.000 0.640 40 A CB -0.558 18.401 19.000 -0.069 0.000 0.811 40 A HN 0.184 nan 8.150 nan 0.000 0.451 41 L N 0.051 121.178 121.223 -0.161 0.000 2.005 41 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 41 L C 2.068 178.658 176.870 -0.466 0.000 1.072 41 L CA 2.654 57.316 54.840 -0.296 0.000 0.744 41 L CB -0.637 41.281 42.059 -0.236 0.000 0.895 41 L HN 0.458 nan 8.230 nan 0.000 0.433 42 D N -0.903 119.338 120.400 -0.266 0.000 2.104 42 D HA -0.232 4.408 4.640 -0.000 0.000 0.194 42 D C 2.185 178.411 176.300 -0.124 0.000 0.994 42 D CA 1.357 55.255 54.000 -0.171 0.000 0.830 42 D CB -0.162 40.602 40.800 -0.060 0.000 0.959 42 D HN 0.259 nan 8.370 nan 0.000 0.452 43 L N 0.404 121.565 121.223 -0.104 0.000 2.046 43 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 43 L C 2.266 179.104 176.870 -0.052 0.000 1.077 43 L CA 1.975 56.780 54.840 -0.058 0.000 0.747 43 L CB -0.928 41.102 42.059 -0.048 0.000 0.896 43 L HN 0.082 nan 8.230 nan 0.000 0.432 44 A N -1.507 121.252 122.820 -0.102 0.000 1.902 44 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 44 A C 2.111 179.724 177.584 0.048 0.000 1.181 44 A CA 1.780 53.786 52.037 -0.052 0.000 0.623 44 A CB -0.904 18.043 19.000 -0.088 0.000 0.818 44 A HN 0.616 nan 8.150 nan 0.000 0.443 45 H N -0.194 118.870 119.070 -0.010 0.000 2.456 45 H HA 0.047 4.603 4.556 -0.000 0.000 0.296 45 H C 2.394 177.716 175.328 -0.010 0.000 1.079 45 H CA 0.983 57.026 56.048 -0.009 0.000 1.322 45 H CB -0.645 29.112 29.762 -0.008 0.000 1.388 45 H HN 0.529 nan 8.280 nan 0.000 0.538 46 A N 0.773 123.654 122.820 0.101 0.000 1.897 46 A HA 0.044 4.364 4.320 -0.000 0.000 0.215 46 A C 2.625 180.226 177.584 0.028 0.000 1.181 46 A CA 1.383 53.449 52.037 0.048 0.000 0.620 46 A CB -0.722 18.291 19.000 0.022 0.000 0.821 46 A HN 0.410 nan 8.150 nan 0.000 0.443 47 A N -0.176 122.658 122.820 0.023 0.000 1.969 47 A HA 0.227 4.547 4.320 -0.000 0.000 0.218 47 A C 2.372 179.966 177.584 0.018 0.000 1.169 47 A CA 1.754 53.797 52.037 0.010 0.000 0.635 47 A CB -0.760 18.242 19.000 0.004 0.000 0.810 47 A HN 0.981 nan 8.150 nan 0.000 0.445 48 A N -0.128 122.715 122.820 0.037 0.000 2.014 48 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 48 A C 1.863 179.456 177.584 0.016 0.000 1.163 48 A CA 1.422 53.477 52.037 0.031 0.000 0.652 48 A CB -0.327 18.703 19.000 0.050 0.000 0.808 48 A HN 0.651 nan 8.150 nan 0.000 0.449 49 E N -0.192 120.018 120.200 0.017 0.000 2.122 49 E HA 0.023 4.373 4.350 -0.000 0.000 0.190 49 E C 1.627 178.228 176.600 0.000 0.000 0.977 49 E CA 0.675 57.079 56.400 0.006 0.000 0.820 49 E CB -0.181 29.524 29.700 0.008 0.000 0.770 49 E HN 0.578 nan 8.360 nan 0.000 0.462 50 L N -0.109 121.114 121.223 0.000 0.000 2.395 50 L HA 0.098 4.438 4.340 -0.000 0.000 0.218 50 L C 1.339 178.204 176.870 -0.009 0.000 1.130 50 L CA 0.534 55.370 54.840 -0.007 0.000 0.826 50 L CB -0.159 41.893 42.059 -0.012 0.000 0.941 50 L HN 0.329 nan 8.230 nan 0.000 0.451 51 G N 0.372 109.169 108.800 -0.005 0.000 2.137 51 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.237 51 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.237 51 G C 0.119 175.015 174.900 -0.007 0.000 1.002 51 G CA 0.037 45.134 45.100 -0.005 0.000 0.702 51 G HN 0.117 nan 8.290 nan 0.000 0.515 52 V N 1.322 121.231 119.914 -0.009 0.000 2.299 52 V HA 0.207 4.327 4.120 -0.000 0.000 0.255 52 V C 1.227 177.317 176.094 -0.007 0.000 1.100 52 V CA -0.297 61.994 62.300 -0.015 0.000 0.938 52 V CB 1.108 32.916 31.823 -0.025 0.000 1.139 52 V HN 0.287 nan 8.190 nan 0.000 0.490 53 D N 3.082 123.479 120.400 -0.004 0.000 2.434 53 D HA -0.110 4.530 4.640 -0.000 0.000 0.228 53 D C 0.940 177.242 176.300 0.003 0.000 0.995 53 D CA 0.845 54.846 54.000 0.001 0.000 0.976 53 D CB 0.160 40.961 40.800 0.002 0.000 0.867 53 D HN 0.765 nan 8.370 nan 0.000 0.519 54 I N -2.377 118.194 120.570 0.002 0.000 3.156 54 I HA 0.278 4.448 4.170 -0.000 0.000 0.306 54 I C 0.366 176.486 176.117 0.004 0.000 1.048 54 I CA -0.901 60.402 61.300 0.005 0.000 1.207 54 I CB 0.890 38.894 38.000 0.006 0.000 1.456 54 I HN -0.389 nan 8.210 nan 0.000 0.616 55 R N 2.171 122.674 120.500 0.005 0.000 2.486 55 R HA 0.755 5.095 4.340 -0.000 0.000 0.286 55 R C -1.142 175.156 176.300 -0.004 0.000 0.999 55 R CA -0.665 55.435 56.100 0.000 0.000 0.993 55 R CB 1.663 31.963 30.300 0.000 0.000 1.084 55 R HN 0.574 nan 8.270 nan 0.000 0.487 56 I N 0.813 121.375 120.570 -0.013 0.000 2.548 56 I HA 0.262 4.432 4.170 -0.000 0.000 0.287 56 I C -0.708 175.390 176.117 -0.032 0.000 1.103 56 I CA -0.265 61.022 61.300 -0.021 0.000 1.049 56 I CB 2.327 40.310 38.000 -0.028 0.000 1.232 56 I HN 0.524 nan 8.210 nan 0.000 0.429 57 S N 2.683 118.363 115.700 -0.033 0.000 2.627 57 S HA 0.898 5.368 4.470 -0.000 0.000 0.283 57 S C -0.414 174.156 174.600 -0.050 0.000 1.127 57 S CA -0.890 57.284 58.200 -0.042 0.000 0.863 57 S CB 2.286 65.464 63.200 -0.038 0.000 1.121 57 S HN 0.807 nan 8.310 nan 0.000 0.479 58 G N 0.219 108.983 108.800 -0.059 0.000 2.617 58 G HA2 0.638 4.598 3.960 -0.000 0.000 0.306 58 G HA3 0.638 4.598 3.960 -0.000 0.000 0.306 58 G C -1.180 173.672 174.900 -0.081 0.000 1.360 58 G CA -0.446 44.612 45.100 -0.069 0.000 0.983 58 G HN 0.615 nan 8.290 nan 0.000 0.496 59 S N 0.232 115.868 115.700 -0.107 0.000 2.588 59 S HA 0.502 4.972 4.470 -0.000 0.000 0.275 59 S C -0.156 174.336 174.600 -0.180 0.000 1.130 59 S CA -0.832 57.291 58.200 -0.127 0.000 0.855 59 S CB 1.633 64.756 63.200 -0.129 0.000 1.116 59 S HN 0.417 nan 8.310 nan 0.000 0.472 60 N N 1.095 119.693 118.700 -0.169 0.000 2.205 60 N HA 0.133 4.873 4.740 -0.000 0.000 0.201 60 N C -0.517 174.849 175.510 -0.239 0.000 1.128 60 N CA 0.074 53.005 53.050 -0.199 0.000 0.867 60 N CB 1.051 39.474 38.487 -0.106 0.000 0.996 60 N HN 0.388 nan 8.380 nan 0.000 0.503 61 S N 0.420 115.986 115.700 -0.224 0.000 2.474 61 S HA 0.227 4.697 4.470 -0.000 0.000 0.320 61 S C 0.667 175.127 174.600 -0.233 0.000 1.067 61 S CA -0.545 57.549 58.200 -0.176 0.000 1.127 61 S CB -0.012 63.114 63.200 -0.123 0.000 0.971 61 S HN 0.100 nan 8.310 nan 0.000 0.472 62 Y N 2.885 123.116 120.300 -0.116 0.000 2.556 62 Y HA -0.093 4.457 4.550 -0.000 0.000 0.290 62 Y C 1.968 177.630 175.900 -0.397 0.000 1.149 62 Y CA 1.020 59.044 58.100 -0.127 0.000 1.329 62 Y CB -0.120 38.355 38.460 0.024 0.000 0.975 62 Y HN 0.664 nan 8.280 nan 0.000 0.561 63 E N -0.424 119.483 120.200 -0.489 0.000 2.427 63 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 63 E C 0.779 177.170 176.600 -0.349 0.000 1.028 63 E CA 0.628 56.535 56.400 -0.823 0.000 0.864 63 E CB 0.003 29.346 29.700 -0.596 0.000 0.813 63 E HN 0.387 nan 8.360 nan 0.000 0.514 64 D N 0.221 120.496 120.400 -0.208 0.000 2.319 64 D HA -0.026 4.614 4.640 -0.000 0.000 0.230 64 D C 1.238 177.503 176.300 -0.058 0.000 1.094 64 D CA 0.341 54.273 54.000 -0.114 0.000 0.856 64 D CB 0.093 40.831 40.800 -0.104 0.000 0.915 64 D HN 0.390 nan 8.370 nan 0.000 0.517 65 M N -0.685 118.898 119.600 -0.028 0.000 2.333 65 M HA 0.163 4.643 4.480 -0.000 0.000 0.257 65 M C 0.414 176.762 176.300 0.080 0.000 1.078 65 M CA -0.462 54.865 55.300 0.044 0.000 1.005 65 M CB 0.528 33.191 32.600 0.104 0.000 1.444 65 M HN -0.273 nan 8.290 nan 0.000 0.496 66 R N 1.018 121.561 120.500 0.071 0.000 2.491 66 R HA 0.461 4.801 4.340 -0.000 0.000 0.283 66 R C 0.467 176.803 176.300 0.060 0.000 1.072 66 R CA 0.846 57.005 56.100 0.098 0.000 1.048 66 R CB 0.184 30.547 30.300 0.103 0.000 0.983 66 R HN 0.504 nan 8.270 nan 0.000 0.450 67 G N 1.812 110.648 108.800 0.061 0.000 2.159 67 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.227 67 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.227 67 G C -0.399 174.525 174.900 0.039 0.000 0.986 67 G CA 0.062 45.187 45.100 0.040 0.000 0.651 67 G HN 0.631 nan 8.290 nan 0.000 0.523 68 S N 0.485 116.217 115.700 0.053 0.000 2.513 68 S HA 0.466 4.936 4.470 -0.000 0.000 0.276 68 S C 0.846 175.476 174.600 0.049 0.000 1.254 68 S CA 0.033 58.263 58.200 0.051 0.000 1.053 68 S CB 1.479 64.717 63.200 0.063 0.000 0.958 68 S HN 0.287 nan 8.310 nan 0.000 0.491 69 D N 1.710 122.132 120.400 0.037 0.000 2.162 69 D HA 0.127 4.767 4.640 -0.000 0.000 0.203 69 D C 0.048 176.371 176.300 0.037 0.000 0.967 69 D CA 0.995 55.012 54.000 0.028 0.000 0.840 69 D CB 0.128 40.938 40.800 0.017 0.000 0.972 69 D HN 0.448 nan 8.370 nan 0.000 0.482 70 I N 0.538 121.134 120.570 0.042 0.000 2.498 70 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 70 I C -1.103 175.049 176.117 0.058 0.000 1.032 70 I CA -0.929 60.399 61.300 0.047 0.000 1.073 70 I CB 2.928 40.946 38.000 0.030 0.000 1.251 70 I HN -0.347 nan 8.210 nan 0.000 0.426 71 V N 6.969 126.925 119.914 0.070 0.000 2.376 71 V HA 0.386 4.506 4.120 -0.000 0.000 0.287 71 V C -0.104 176.024 176.094 0.056 0.000 1.015 71 V CA -0.479 61.864 62.300 0.071 0.000 0.834 71 V CB 1.680 33.559 31.823 0.093 0.000 1.001 71 V HN 0.466 nan 8.190 nan 0.000 0.428 72 L N 5.748 126.997 121.223 0.044 0.000 2.257 72 L HA 0.506 4.846 4.340 -0.000 0.000 0.290 72 L C -0.321 176.570 176.870 0.034 0.000 1.044 72 L CA -0.578 54.281 54.840 0.032 0.000 0.810 72 L CB 1.488 43.556 42.059 0.015 0.000 1.193 72 L HN 0.332 nan 8.230 nan 0.000 0.425 73 V N 2.838 122.773 119.914 0.036 0.000 2.364 73 V HA 0.261 4.381 4.120 -0.000 0.000 0.272 73 V C 0.888 177.001 176.094 0.032 0.000 1.036 73 V CA 0.075 62.398 62.300 0.038 0.000 0.880 73 V CB 1.210 33.054 31.823 0.036 0.000 0.991 73 V HN 0.960 nan 8.190 nan 0.000 0.460 74 T N 0.614 115.186 114.554 0.030 0.000 3.186 74 T HA 0.183 4.533 4.350 -0.000 0.000 0.292 74 T C 1.363 176.081 174.700 0.030 0.000 0.915 74 T CA 0.533 62.647 62.100 0.023 0.000 0.902 74 T CB 0.418 69.291 68.868 0.007 0.000 1.192 74 T HN 0.600 nan 8.240 nan 0.000 0.563 75 A N 1.490 124.334 122.820 0.039 0.000 2.234 75 A HA 0.450 4.770 4.320 -0.000 0.000 0.216 75 A C 1.660 179.266 177.584 0.036 0.000 1.167 75 A CA 0.940 53.003 52.037 0.043 0.000 0.698 75 A CB -1.275 17.762 19.000 0.062 0.000 0.779 75 A HN 0.736 nan 8.150 nan 0.000 0.475 76 G N -0.663 108.157 108.800 0.034 0.000 2.393 76 G HA2 0.334 4.294 3.960 -0.000 0.000 0.268 76 G HA3 0.334 4.294 3.960 -0.000 0.000 0.268 76 G C -0.032 174.885 174.900 0.027 0.000 1.472 76 G CA 0.370 45.489 45.100 0.031 0.000 1.059 76 G HN 0.517 nan 8.290 nan 0.000 0.555 77 I N -0.699 119.887 120.570 0.026 0.000 2.569 77 I HA 0.686 4.856 4.170 -0.000 0.000 0.296 77 I C 0.431 176.565 176.117 0.028 0.000 1.028 77 I CA -0.645 60.669 61.300 0.023 0.000 1.082 77 I CB 1.643 39.654 38.000 0.018 0.000 1.264 77 I HN 0.595 nan 8.210 nan 0.000 0.429 78 G N 5.373 114.192 108.800 0.032 0.000 2.412 78 G HA2 0.408 4.368 3.960 -0.000 0.000 0.318 78 G HA3 0.408 4.368 3.960 -0.000 0.000 0.318 78 G C -0.504 174.415 174.900 0.031 0.000 1.146 78 G CA -0.779 44.343 45.100 0.037 0.000 0.882 78 G HN 0.541 nan 8.290 nan 0.000 0.501 79 R N 0.767 121.281 120.500 0.024 0.000 2.585 79 R HA 0.115 4.455 4.340 -0.000 0.000 0.275 79 R C 0.284 176.597 176.300 0.023 0.000 1.018 79 R CA 0.103 56.212 56.100 0.015 0.000 1.072 79 R CB 0.933 31.235 30.300 0.003 0.000 0.953 79 R HN 0.529 nan 8.270 nan 0.000 0.419 80 K N 4.310 124.721 120.400 0.020 0.000 2.259 80 K HA 0.420 4.740 4.320 -0.000 0.000 0.249 80 K C -2.623 173.986 176.600 0.017 0.000 0.942 80 K CA -2.219 54.084 56.287 0.026 0.000 0.816 80 K CB 1.628 34.143 32.500 0.025 0.000 1.155 80 K HN 0.156 nan 8.250 nan 0.000 0.428 81 P HA -0.028 nan 4.420 nan 0.000 0.259 81 P C -0.172 177.132 177.300 0.007 0.000 1.163 81 P CA 1.204 64.311 63.100 0.011 0.000 0.760 81 P CB 0.184 31.895 31.700 0.017 0.000 0.762 82 G N 2.300 111.102 108.800 0.002 0.000 2.289 82 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.280 82 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.280 82 G C -0.228 174.672 174.900 -0.000 0.000 1.089 82 G CA -0.212 44.888 45.100 0.000 0.000 0.939 82 G HN 0.536 nan 8.290 nan 0.000 0.499 83 M N 0.322 119.921 119.600 -0.001 0.000 2.598 83 M HA 0.556 5.036 4.480 -0.000 0.000 0.317 83 M C 0.282 176.579 176.300 -0.005 0.000 1.179 83 M CA -0.569 54.730 55.300 -0.001 0.000 0.936 83 M CB 1.579 34.180 32.600 0.002 0.000 1.713 83 M HN 0.110 nan 8.290 nan 0.000 0.460 84 T N 3.053 117.604 114.554 -0.004 0.000 2.723 84 T HA 0.215 4.565 4.350 -0.000 0.000 0.297 84 T C 0.949 175.645 174.700 -0.007 0.000 0.925 84 T CA -0.399 61.697 62.100 -0.006 0.000 1.030 84 T CB 0.785 69.650 68.868 -0.005 0.000 0.905 84 T HN 0.751 nan 8.240 nan 0.000 0.502 85 R N 2.631 123.124 120.500 -0.011 0.000 2.136 85 R HA -0.207 4.133 4.340 -0.000 0.000 0.242 85 R C 1.735 178.029 176.300 -0.010 0.000 1.131 85 R CA 1.930 58.022 56.100 -0.013 0.000 0.937 85 R CB -0.040 30.249 30.300 -0.019 0.000 0.863 85 R HN 0.546 nan 8.270 nan 0.000 0.435 86 E N 0.279 120.472 120.200 -0.012 0.000 2.204 86 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 86 E C 1.550 178.146 176.600 -0.006 0.000 0.989 86 E CA 0.836 57.230 56.400 -0.010 0.000 0.824 86 E CB -0.216 29.477 29.700 -0.012 0.000 0.756 86 E HN 0.557 nan 8.360 nan 0.000 0.477 87 Q N 0.244 120.041 119.800 -0.005 0.000 2.491 87 Q HA -0.000 4.340 4.340 -0.000 0.000 0.214 87 Q C 1.362 177.363 176.000 0.001 0.000 0.970 87 Q CA 0.076 55.878 55.803 -0.002 0.000 0.960 87 Q CB 0.118 28.855 28.738 -0.002 0.000 0.996 87 Q HN 0.154 nan 8.270 nan 0.000 0.524 88 L N -1.637 119.587 121.223 0.002 0.000 2.738 88 L HA 0.093 4.434 4.340 -0.000 0.000 0.175 88 L C 1.502 178.377 176.870 0.009 0.000 1.125 88 L CA 0.372 55.216 54.840 0.007 0.000 0.857 88 L CB -0.548 41.515 42.059 0.008 0.000 1.300 88 L HN 0.234 nan 8.230 nan 0.000 0.499 89 L N 0.794 122.021 121.223 0.006 0.000 2.058 89 L HA -0.341 3.998 4.340 -0.000 0.000 0.226 89 L C 2.386 179.261 176.870 0.008 0.000 1.089 89 L CA 2.765 57.609 54.840 0.007 0.000 0.799 89 L CB -0.670 41.387 42.059 -0.003 0.000 0.900 89 L HN 0.607 nan 8.230 nan 0.000 0.442 90 E N -1.464 118.739 120.200 0.004 0.000 2.107 90 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 90 E C 2.063 178.667 176.600 0.006 0.000 0.982 90 E CA 0.886 57.288 56.400 0.004 0.000 0.809 90 E CB -0.166 29.534 29.700 0.000 0.000 0.756 90 E HN 0.635 nan 8.360 nan 0.000 0.459 91 A N 1.539 124.363 122.820 0.007 0.000 1.845 91 A HA -0.220 4.100 4.320 -0.000 0.000 0.215 91 A C 1.980 179.571 177.584 0.011 0.000 1.195 91 A CA 1.757 53.798 52.037 0.008 0.000 0.616 91 A CB -0.760 18.245 19.000 0.008 0.000 0.832 91 A HN 0.265 nan 8.150 nan 0.000 0.443 92 N N 0.350 119.059 118.700 0.016 0.000 2.289 92 N HA -0.082 4.658 4.740 -0.000 0.000 0.184 92 N C 1.796 177.319 175.510 0.021 0.000 1.016 92 N CA 1.369 54.432 53.050 0.021 0.000 0.872 92 N CB -0.548 37.956 38.487 0.028 0.000 0.973 92 N HN 0.498 nan 8.380 nan 0.000 0.433 93 A N 1.567 124.400 122.820 0.021 0.000 1.902 93 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 93 A C 2.072 179.663 177.584 0.013 0.000 1.181 93 A CA 1.169 53.220 52.037 0.024 0.000 0.623 93 A CB -0.402 18.613 19.000 0.023 0.000 0.818 93 A HN 0.262 nan 8.150 nan 0.000 0.443 94 N N -0.363 118.341 118.700 0.006 0.000 2.142 94 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 94 N C 1.744 177.248 175.510 -0.009 0.000 1.023 94 N CA 1.882 54.931 53.050 -0.002 0.000 0.852 94 N CB -0.558 37.928 38.487 -0.002 0.000 0.998 94 N HN 0.481 nan 8.380 nan 0.000 0.424 95 T N 2.303 116.855 114.554 -0.002 0.000 2.674 95 T HA -0.079 4.271 4.350 -0.000 0.000 0.265 95 T C 2.086 176.776 174.700 -0.016 0.000 1.039 95 T CA 0.976 63.073 62.100 -0.005 0.000 1.150 95 T CB -0.070 68.804 68.868 0.010 0.000 0.864 95 T HN 0.116 nan 8.240 nan 0.000 0.427 96 M N 1.324 120.920 119.600 -0.006 0.000 2.073 96 M HA -0.083 4.397 4.480 -0.000 0.000 0.258 96 M C 2.852 179.126 176.300 -0.043 0.000 1.070 96 M CA 1.833 57.124 55.300 -0.015 0.000 1.103 96 M CB -1.702 30.903 32.600 0.009 0.000 1.321 96 M HN 0.330 nan 8.290 nan 0.000 0.405 97 A N 0.346 123.144 122.820 -0.036 0.000 1.873 97 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 97 A C 1.981 179.518 177.584 -0.078 0.000 1.193 97 A CA 2.569 54.574 52.037 -0.053 0.000 0.629 97 A CB -1.313 17.666 19.000 -0.035 0.000 0.826 97 A HN 0.547 nan 8.150 nan 0.000 0.447 98 D N -1.063 119.293 120.400 -0.072 0.000 2.116 98 D HA -0.161 4.479 4.640 -0.000 0.000 0.193 98 D C 1.672 177.882 176.300 -0.150 0.000 0.998 98 D CA 1.382 55.323 54.000 -0.099 0.000 0.836 98 D CB -0.131 40.619 40.800 -0.083 0.000 0.951 98 D HN 0.208 nan 8.370 nan 0.000 0.449 99 L N 0.428 121.569 121.223 -0.136 0.000 2.141 99 L HA 0.100 4.440 4.340 -0.000 0.000 0.209 99 L C 2.412 179.191 176.870 -0.152 0.000 1.094 99 L CA 1.454 56.200 54.840 -0.158 0.000 0.763 99 L CB -1.237 40.776 42.059 -0.076 0.000 0.908 99 L HN 0.132 nan 8.230 nan 0.000 0.437 100 A N -0.733 121.999 122.820 -0.147 0.000 1.892 100 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 100 A C 2.178 179.640 177.584 -0.204 0.000 1.188 100 A CA 1.619 53.540 52.037 -0.194 0.000 0.631 100 A CB -0.417 18.474 19.000 -0.183 0.000 0.822 100 A HN 0.402 nan 8.150 nan 0.000 0.447 101 E N 0.190 120.286 120.200 -0.172 0.000 2.160 101 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 101 E C 1.917 178.400 176.600 -0.196 0.000 0.991 101 E CA 1.118 57.416 56.400 -0.170 0.000 0.810 101 E CB -0.232 29.383 29.700 -0.141 0.000 0.742 101 E HN 0.528 nan 8.360 nan 0.000 0.466 102 K N 0.579 120.873 120.400 -0.177 0.000 2.031 102 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 102 K C 2.214 178.788 176.600 -0.043 0.000 1.049 102 K CA 0.439 56.669 56.287 -0.095 0.000 0.939 102 K CB -0.438 31.990 32.500 -0.119 0.000 0.717 102 K HN 0.135 nan 8.250 nan 0.000 0.438 103 I N 1.757 122.296 120.570 -0.052 0.000 2.163 103 I HA -0.253 3.917 4.170 -0.000 0.000 0.243 103 I C 2.394 178.501 176.117 -0.018 0.000 1.085 103 I CA 1.308 62.597 61.300 -0.018 0.000 1.347 103 I CB -0.897 37.008 38.000 -0.159 0.000 1.044 103 I HN 0.223 nan 8.210 nan 0.000 0.408 104 K N 0.921 121.240 120.400 -0.136 0.000 2.152 104 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 104 K C 1.981 178.540 176.600 -0.068 0.000 1.048 104 K CA 1.642 57.902 56.287 -0.046 0.000 0.933 104 K CB 0.022 32.448 32.500 -0.123 0.000 0.721 104 K HN 0.319 nan 8.250 nan 0.000 0.447 105 A N -0.875 121.781 122.820 -0.274 0.000 2.063 105 A HA 0.069 4.389 4.320 -0.000 0.000 0.211 105 A C 0.960 178.256 177.584 -0.479 0.000 1.177 105 A CA 0.371 52.118 52.037 -0.484 0.000 0.759 105 A CB -0.044 18.453 19.000 -0.838 0.000 0.857 105 A HN 0.368 nan 8.150 nan 0.000 0.468 106 Y N -1.990 118.351 120.300 0.067 0.000 2.426 106 Y HA 0.580 5.130 4.550 -0.000 0.000 0.249 106 Y C 1.137 177.087 175.900 0.083 0.000 1.103 106 Y CA -0.316 57.825 58.100 0.070 0.000 1.256 106 Y CB 0.425 38.930 38.460 0.074 0.000 1.208 106 Y HN 0.218 nan 8.280 nan 0.000 0.519 107 A N -0.097 122.857 122.820 0.224 0.000 3.234 107 A HA 0.328 4.648 4.320 -0.000 0.000 0.247 107 A C 0.987 178.720 177.584 0.248 0.000 0.938 107 A CA -0.506 51.655 52.037 0.207 0.000 1.039 107 A CB -0.030 19.096 19.000 0.211 0.000 1.197 107 A HN 0.188 nan 8.150 nan 0.000 0.498 108 K N 0.600 121.090 120.400 0.150 0.000 2.089 108 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 108 K C 0.776 177.150 176.600 -0.377 0.000 1.048 108 K CA 2.049 58.318 56.287 -0.029 0.000 0.926 108 K CB -0.049 32.414 32.500 -0.061 0.000 0.714 108 K HN 0.734 nan 8.250 nan 0.000 0.448 109 D N -0.299 119.996 120.400 -0.174 0.000 2.340 109 D HA 0.081 4.721 4.640 -0.000 0.000 0.220 109 D C 0.272 176.505 176.300 -0.112 0.000 1.039 109 D CA -0.081 53.807 54.000 -0.186 0.000 0.866 109 D CB 0.005 40.748 40.800 -0.096 0.000 0.913 109 D HN 0.105 nan 8.370 nan 0.000 0.523 110 A N 0.559 123.372 122.820 -0.012 0.000 2.332 110 A HA 0.502 4.822 4.320 -0.000 0.000 0.258 110 A C 0.133 177.790 177.584 0.121 0.000 1.087 110 A CA -0.545 51.539 52.037 0.080 0.000 0.802 110 A CB 0.272 19.362 19.000 0.150 0.000 1.042 110 A HN 0.239 nan 8.150 nan 0.000 0.489 111 I N 1.868 122.494 120.570 0.094 0.000 2.315 111 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 111 I C -0.038 176.146 176.117 0.111 0.000 1.006 111 I CA -0.607 60.751 61.300 0.096 0.000 1.265 111 I CB 1.334 39.356 38.000 0.036 0.000 1.387 111 I HN 0.491 nan 8.210 nan 0.000 0.475 112 V N 5.132 125.130 119.914 0.139 0.000 2.532 112 V HA 0.662 4.782 4.120 -0.000 0.000 0.295 112 V C -0.321 175.810 176.094 0.062 0.000 1.041 112 V CA -0.526 61.828 62.300 0.090 0.000 0.926 112 V CB 1.761 33.619 31.823 0.058 0.000 0.992 112 V HN 0.420 nan 8.190 nan 0.000 0.457 113 V N 5.664 125.612 119.914 0.056 0.000 2.483 113 V HA 0.521 4.641 4.120 -0.000 0.000 0.297 113 V C -0.308 175.833 176.094 0.077 0.000 1.027 113 V CA -0.424 61.917 62.300 0.069 0.000 0.855 113 V CB 1.488 33.354 31.823 0.072 0.000 0.995 113 V HN 0.784 nan 8.190 nan 0.000 0.424 114 I N 4.098 124.728 120.570 0.099 0.000 2.437 114 I HA 0.456 4.626 4.170 -0.000 0.000 0.298 114 I C 1.240 177.430 176.117 0.122 0.000 0.984 114 I CA -0.208 61.146 61.300 0.090 0.000 1.214 114 I CB 1.643 39.694 38.000 0.086 0.000 1.365 114 I HN 0.793 nan 8.210 nan 0.000 0.469 115 T N -0.848 113.759 114.554 0.089 0.000 2.964 115 T HA 0.059 4.409 4.350 -0.000 0.000 0.249 115 T C 0.795 175.558 174.700 0.106 0.000 1.000 115 T CA -0.015 62.148 62.100 0.104 0.000 0.992 115 T CB -0.250 68.629 68.868 0.018 0.000 1.087 115 T HN 0.507 nan 8.240 nan 0.000 0.489 116 T N 4.291 118.894 114.554 0.080 0.000 2.923 116 T HA 0.099 4.449 4.350 -0.000 0.000 0.304 116 T C -0.114 174.642 174.700 0.092 0.000 1.044 116 T CA 0.140 62.285 62.100 0.074 0.000 1.141 116 T CB 0.042 68.945 68.868 0.058 0.000 1.023 116 T HN 0.325 nan 8.240 nan 0.000 0.533 117 N N 3.260 122.013 118.700 0.087 0.000 2.417 117 N HA 0.333 5.073 4.740 -0.000 0.000 0.300 117 N C -2.803 172.743 175.510 0.061 0.000 1.102 117 N CA -1.966 51.140 53.050 0.094 0.000 0.886 117 N CB 1.622 40.168 38.487 0.100 0.000 1.203 117 N HN 0.248 nan 8.380 nan 0.000 0.496 118 P HA 0.054 nan 4.420 nan 0.000 0.269 118 P C 1.133 178.487 177.300 0.090 0.000 1.252 118 P CA -0.186 62.955 63.100 0.067 0.000 0.780 118 P CB 0.616 32.336 31.700 0.033 0.000 0.829 119 V N 3.260 123.252 119.914 0.130 0.000 2.250 119 V HA -0.336 3.784 4.120 -0.000 0.000 0.253 119 V C 1.829 177.985 176.094 0.103 0.000 1.065 119 V CA 2.102 64.472 62.300 0.116 0.000 1.039 119 V CB -0.905 30.978 31.823 0.100 0.000 0.647 119 V HN 0.535 nan 8.190 nan 0.000 0.446 120 D N 0.580 121.035 120.400 0.093 0.000 2.092 120 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 120 D C 2.254 178.623 176.300 0.115 0.000 0.994 120 D CA 1.947 55.998 54.000 0.085 0.000 0.828 120 D CB -0.282 40.543 40.800 0.042 0.000 0.963 120 D HN 0.513 nan 8.370 nan 0.000 0.450 121 A N 1.228 124.094 122.820 0.077 0.000 1.902 121 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 121 A C 2.229 179.897 177.584 0.141 0.000 1.181 121 A CA 1.360 53.441 52.037 0.074 0.000 0.623 121 A CB -0.363 18.645 19.000 0.015 0.000 0.818 121 A HN 0.077 nan 8.150 nan 0.000 0.443 122 M N -0.261 119.408 119.600 0.114 0.000 2.117 122 M HA -0.096 4.383 4.480 -0.000 0.000 0.262 122 M C 2.156 178.538 176.300 0.136 0.000 1.065 122 M CA 1.986 57.352 55.300 0.110 0.000 1.114 122 M CB -2.075 30.576 32.600 0.086 0.000 1.361 122 M HN 0.423 nan 8.290 nan 0.000 0.408 123 T N -0.272 114.373 114.554 0.152 0.000 2.788 123 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 123 T C 1.696 176.528 174.700 0.220 0.000 1.044 123 T CA 1.288 63.483 62.100 0.159 0.000 1.139 123 T CB -0.476 68.481 68.868 0.149 0.000 0.867 123 T HN 0.319 nan 8.240 nan 0.000 0.454 124 Y N 1.767 122.151 120.300 0.140 0.000 2.089 124 Y HA -0.181 4.369 4.550 0.000 0.000 0.282 124 Y C 2.401 178.403 175.900 0.169 0.000 1.139 124 Y CA 1.007 59.227 58.100 0.201 0.000 1.123 124 Y CB -0.697 37.861 38.460 0.163 0.000 0.980 124 Y HN -0.050 nan 8.280 nan 0.000 0.493 125 V N 0.239 120.370 119.914 0.362 0.000 2.287 125 V HA -0.374 3.746 4.120 -0.000 0.000 0.248 125 V C 2.397 178.524 176.094 0.056 0.000 1.053 125 V CA 2.276 64.697 62.300 0.202 0.000 1.027 125 V CB -0.776 31.132 31.823 0.142 0.000 0.646 125 V HN 0.547 nan 8.190 nan 0.000 0.447 126 M N -0.536 119.094 119.600 0.049 0.000 2.159 126 M HA -0.194 4.286 4.480 -0.000 0.000 0.263 126 M C 2.020 178.270 176.300 -0.083 0.000 1.063 126 M CA 1.935 57.215 55.300 -0.033 0.000 1.110 126 M CB -0.832 31.763 32.600 -0.009 0.000 1.374 126 M HN 0.486 nan 8.290 nan 0.000 0.411 127 Y N 0.632 120.845 120.300 -0.146 0.000 2.181 127 Y HA -0.184 4.366 4.550 0.000 0.000 0.288 127 Y C 1.839 177.576 175.900 -0.270 0.000 1.146 127 Y CA 1.828 59.795 58.100 -0.222 0.000 1.164 127 Y CB -0.266 38.013 38.460 -0.300 0.000 0.982 127 Y HN 0.114 nan 8.280 nan 0.000 0.515 128 K N 0.305 120.443 120.400 -0.437 0.000 2.057 128 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 128 K C 1.880 178.288 176.600 -0.320 0.000 1.050 128 K CA 1.135 57.150 56.287 -0.454 0.000 0.935 128 K CB -0.186 32.184 32.500 -0.216 0.000 0.715 128 K HN 0.273 nan 8.250 nan 0.000 0.439 129 K N 0.378 120.644 120.400 -0.224 0.000 2.167 129 K HA -0.026 4.294 4.320 -0.000 0.000 0.203 129 K C 2.148 178.611 176.600 -0.229 0.000 1.052 129 K CA 1.417 57.593 56.287 -0.185 0.000 0.956 129 K CB -0.430 31.989 32.500 -0.134 0.000 0.735 129 K HN 0.385 nan 8.250 nan 0.000 0.451 130 T N -2.861 111.505 114.554 -0.314 0.000 2.896 130 T HA 0.070 4.420 4.350 -0.000 0.000 0.263 130 T C 1.616 176.206 174.700 -0.183 0.000 1.050 130 T CA 1.255 63.109 62.100 -0.409 0.000 1.140 130 T CB -0.087 68.257 68.868 -0.872 0.000 0.877 130 T HN 0.302 nan 8.240 nan 0.000 0.457 131 G N 0.779 109.459 108.800 -0.200 0.000 2.176 131 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.253 131 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.253 131 G C -0.054 174.880 174.900 0.057 0.000 0.979 131 G CA -0.083 44.952 45.100 -0.109 0.000 0.641 131 G HN 0.486 nan 8.290 nan 0.000 0.530 132 F N 2.637 122.465 119.950 -0.205 0.000 2.490 132 F HA 0.438 4.965 4.527 -0.000 0.000 0.336 132 F C -0.654 175.107 175.800 -0.064 0.000 1.178 132 F CA -2.129 55.808 58.000 -0.105 0.000 1.301 132 F CB 0.089 39.057 39.000 -0.052 0.000 1.175 132 F HN -0.035 nan 8.300 nan 0.000 0.593 133 P HA 0.225 nan 4.420 nan 0.000 0.276 133 P C 0.123 177.581 177.300 0.263 0.000 1.252 133 P CA -0.330 62.878 63.100 0.181 0.000 0.802 133 P CB 0.899 32.642 31.700 0.072 0.000 1.035 134 R N 0.612 121.253 120.500 0.234 0.000 2.103 134 R HA -0.190 4.150 4.340 -0.000 0.000 0.242 134 R C 1.840 178.192 176.300 0.087 0.000 1.142 134 R CA 1.800 57.959 56.100 0.098 0.000 0.960 134 R CB -0.804 29.518 30.300 0.037 0.000 0.858 134 R HN 0.498 nan 8.270 nan 0.000 0.439 135 E N 0.199 120.448 120.200 0.080 0.000 2.455 135 E HA -0.133 4.217 4.350 -0.000 0.000 0.202 135 E C 1.030 177.658 176.600 0.045 0.000 1.045 135 E CA 0.934 57.362 56.400 0.046 0.000 0.872 135 E CB 0.033 29.752 29.700 0.030 0.000 0.792 135 E HN 0.249 nan 8.360 nan 0.000 0.542 136 R N -0.277 120.273 120.500 0.084 0.000 2.572 136 R HA 0.223 4.563 4.340 -0.000 0.000 0.370 136 R C -0.759 175.647 176.300 0.176 0.000 1.005 136 R CA 0.007 56.173 56.100 0.110 0.000 1.146 136 R CB 1.388 31.749 30.300 0.102 0.000 1.390 136 R HN -0.075 nan 8.270 nan 0.000 0.553 137 V N 2.570 122.574 119.914 0.149 0.000 2.305 137 V HA 0.365 4.485 4.120 -0.000 0.000 0.275 137 V C -0.706 175.433 176.094 0.075 0.000 1.020 137 V CA -0.691 61.691 62.300 0.135 0.000 0.811 137 V CB 1.298 33.238 31.823 0.196 0.000 1.031 137 V HN 0.054 nan 8.190 nan 0.000 0.439 138 I N 3.818 124.414 120.570 0.043 0.000 2.362 138 I HA 0.656 4.826 4.170 -0.000 0.000 0.289 138 I C 0.891 177.068 176.117 0.100 0.000 0.994 138 I CA -0.017 61.291 61.300 0.013 0.000 1.158 138 I CB 1.790 39.700 38.000 -0.151 0.000 1.315 138 I HN 0.566 nan 8.210 nan 0.000 0.451 139 G N 5.114 114.001 108.800 0.145 0.000 2.338 139 G HA2 0.420 4.380 3.960 -0.000 0.000 0.298 139 G HA3 0.420 4.380 3.960 -0.000 0.000 0.298 139 G C -0.981 174.070 174.900 0.252 0.000 1.140 139 G CA -0.397 44.804 45.100 0.169 0.000 0.860 139 G HN 0.415 nan 8.290 nan 0.000 0.470 140 F N 3.453 123.453 119.950 0.084 0.000 2.444 140 F HA 0.428 4.955 4.527 0.000 0.000 0.360 140 F C 1.171 176.834 175.800 -0.228 0.000 1.106 140 F CA 0.297 58.305 58.000 0.014 0.000 1.170 140 F CB 1.367 40.373 39.000 0.011 0.000 1.113 140 F HN 0.490 nan 8.300 nan 0.000 0.521 141 S N 2.547 117.729 115.700 -0.864 0.000 3.916 141 S HA 0.186 4.656 4.470 -0.000 0.000 0.231 141 S C 1.798 175.899 174.600 -0.831 0.000 1.161 141 S CA 0.296 57.881 58.200 -1.025 0.000 0.938 141 S CB -0.568 62.272 63.200 -0.600 0.000 1.170 141 S HN 0.643 nan 8.310 nan 0.000 0.508 142 G N 2.522 110.946 108.800 -0.627 0.000 2.418 142 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.217 142 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.217 142 G C 1.323 175.934 174.900 -0.481 0.000 1.158 142 G CA 1.153 45.984 45.100 -0.449 0.000 0.771 142 G HN 0.498 nan 8.290 nan 0.000 0.545 143 I N -0.010 120.127 120.570 -0.722 0.000 2.099 143 I HA -0.181 3.989 4.170 -0.000 0.000 0.239 143 I C 2.595 178.493 176.117 -0.364 0.000 1.066 143 I CA 0.867 61.830 61.300 -0.562 0.000 1.324 143 I CB -0.263 37.357 38.000 -0.633 0.000 1.037 143 I HN 0.174 nan 8.210 nan 0.000 0.401 144 L N 0.731 121.703 121.223 -0.419 0.000 2.083 144 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 144 L C 2.000 178.822 176.870 -0.080 0.000 1.083 144 L CA 1.959 56.726 54.840 -0.122 0.000 0.752 144 L CB -0.899 41.190 42.059 0.050 0.000 0.899 144 L HN 0.229 nan 8.230 nan 0.000 0.433 145 D N -1.288 119.052 120.400 -0.100 0.000 2.117 145 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 145 D C 2.266 178.546 176.300 -0.035 0.000 0.987 145 D CA 1.515 55.503 54.000 -0.020 0.000 0.829 145 D CB -0.099 40.691 40.800 -0.015 0.000 0.961 145 D HN 0.410 nan 8.370 nan 0.000 0.460 146 S N 0.202 115.850 115.700 -0.088 0.000 2.368 146 S HA -0.124 4.346 4.470 -0.000 0.000 0.225 146 S C 2.021 176.596 174.600 -0.041 0.000 1.030 146 S CA 1.435 59.597 58.200 -0.062 0.000 0.999 146 S CB -0.057 63.090 63.200 -0.089 0.000 0.844 146 S HN 0.258 nan 8.310 nan 0.000 0.459 147 A N 1.317 124.091 122.820 -0.077 0.000 1.929 147 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 147 A C 2.235 179.772 177.584 -0.079 0.000 1.176 147 A CA 1.113 53.089 52.037 -0.102 0.000 0.628 147 A CB -0.490 18.420 19.000 -0.150 0.000 0.816 147 A HN 0.580 nan 8.150 nan 0.000 0.444 148 R N -1.511 118.960 120.500 -0.047 0.000 2.075 148 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 148 R C 2.265 178.639 176.300 0.123 0.000 1.126 148 R CA 1.646 57.733 56.100 -0.022 0.000 0.963 148 R CB -0.373 29.969 30.300 0.069 0.000 0.858 148 R HN 0.632 nan 8.270 nan 0.000 0.435 149 M N 0.564 120.250 119.600 0.143 0.000 2.086 149 M HA -0.134 4.346 4.480 -0.000 0.000 0.261 149 M C 2.183 178.576 176.300 0.156 0.000 1.067 149 M CA 2.105 57.515 55.300 0.183 0.000 1.116 149 M CB -0.154 32.505 32.600 0.097 0.000 1.348 149 M HN 0.151 nan 8.290 nan 0.000 0.407 150 A N -0.877 122.000 122.820 0.096 0.000 1.940 150 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 150 A C 2.097 179.761 177.584 0.133 0.000 1.176 150 A CA 1.884 53.984 52.037 0.104 0.000 0.631 150 A CB -1.455 17.596 19.000 0.084 0.000 0.814 150 A HN 0.787 nan 8.150 nan 0.000 0.446 151 Y N -1.011 119.251 120.300 -0.064 0.000 2.145 151 Y HA -0.251 4.299 4.550 0.000 0.000 0.286 151 Y C 2.163 177.981 175.900 -0.138 0.000 1.145 151 Y CA 2.047 60.077 58.100 -0.117 0.000 1.148 151 Y CB -0.409 37.833 38.460 -0.363 0.000 0.981 151 Y HN 0.357 nan 8.280 nan 0.000 0.507 152 Y N -0.068 120.337 120.300 0.176 0.000 2.200 152 Y HA -0.200 4.350 4.550 0.000 0.000 0.290 152 Y C 2.455 178.354 175.900 -0.002 0.000 1.137 152 Y CA 1.527 59.670 58.100 0.070 0.000 1.163 152 Y CB -0.731 37.805 38.460 0.127 0.000 0.988 152 Y HN 0.131 nan 8.280 nan 0.000 0.518 153 I N -1.063 119.600 120.570 0.154 0.000 2.286 153 I HA -0.338 3.832 4.170 -0.000 0.000 0.248 153 I C 2.658 178.794 176.117 0.032 0.000 1.115 153 I CA 1.615 62.969 61.300 0.091 0.000 1.392 153 I CB -0.472 37.580 38.000 0.086 0.000 1.065 153 I HN 0.205 nan 8.210 nan 0.000 0.418 154 S N 0.562 116.261 115.700 -0.002 0.000 2.343 154 S HA -0.247 4.223 4.470 -0.000 0.000 0.219 154 S C 2.087 176.623 174.600 -0.107 0.000 1.033 154 S CA 1.341 59.510 58.200 -0.052 0.000 1.014 154 S CB -0.212 62.965 63.200 -0.039 0.000 0.915 154 S HN 0.359 nan 8.310 nan 0.000 0.435 155 Q N 0.878 120.560 119.800 -0.197 0.000 2.197 155 Q HA -0.141 4.199 4.340 -0.000 0.000 0.207 155 Q C 2.135 178.101 176.000 -0.057 0.000 0.984 155 Q CA 1.697 57.402 55.803 -0.164 0.000 0.869 155 Q CB -0.472 28.146 28.738 -0.199 0.000 0.906 155 Q HN 0.667 nan 8.270 nan 0.000 0.426 156 K N 0.110 120.500 120.400 -0.016 0.000 2.167 156 K HA 0.032 4.352 4.320 -0.000 0.000 0.203 156 K C 1.758 178.358 176.600 -0.000 0.000 1.052 156 K CA 0.402 56.694 56.287 0.008 0.000 0.956 156 K CB 0.216 32.737 32.500 0.035 0.000 0.735 156 K HN 0.115 nan 8.250 nan 0.000 0.451 157 L N -0.815 120.404 121.223 -0.008 0.000 2.616 157 L HA 0.270 4.610 4.340 -0.000 0.000 0.229 157 L C 0.774 177.631 176.870 -0.021 0.000 1.110 157 L CA 0.246 55.082 54.840 -0.007 0.000 0.884 157 L CB 0.532 42.592 42.059 0.002 0.000 1.115 157 L HN 0.407 nan 8.230 nan 0.000 0.481 158 G N 1.608 110.385 108.800 -0.038 0.000 2.225 158 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.264 158 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.264 158 G C 0.020 174.884 174.900 -0.060 0.000 1.060 158 G CA 0.361 45.431 45.100 -0.049 0.000 0.833 158 G HN 0.285 nan 8.290 nan 0.000 0.498 159 V N -3.470 116.402 119.914 -0.070 0.000 3.102 159 V HA 0.915 5.035 4.120 -0.000 0.000 0.312 159 V C 0.690 176.705 176.094 -0.130 0.000 1.135 159 V CA -0.388 61.864 62.300 -0.080 0.000 1.022 159 V CB 1.562 33.357 31.823 -0.047 0.000 1.056 159 V HN 1.196 nan 8.190 nan 0.000 0.436 160 S N 0.992 116.593 115.700 -0.164 0.000 2.549 160 S HA 0.230 4.700 4.470 -0.000 0.000 0.286 160 S C 0.794 175.278 174.600 -0.193 0.000 1.314 160 S CA 0.015 58.033 58.200 -0.303 0.000 1.062 160 S CB -0.039 63.000 63.200 -0.267 0.000 0.865 160 S HN 0.984 nan 8.310 nan 0.000 0.498 161 F N 3.665 123.604 119.950 -0.019 0.000 2.494 161 F HA 0.180 4.707 4.527 -0.000 0.000 0.298 161 F C 1.737 177.546 175.800 0.014 0.000 1.106 161 F CA 0.354 58.352 58.000 -0.004 0.000 1.452 161 F CB -0.756 38.255 39.000 0.017 0.000 1.085 161 F HN 0.504 nan 8.300 nan 0.000 0.569 162 K N 0.384 120.952 120.400 0.280 0.000 2.283 162 K HA 0.021 4.341 4.320 -0.000 0.000 0.202 162 K C 1.404 178.073 176.600 0.115 0.000 1.048 162 K CA 1.011 57.432 56.287 0.224 0.000 0.948 162 K CB -0.324 32.245 32.500 0.115 0.000 0.742 162 K HN 0.269 nan 8.250 nan 0.000 0.458 163 S N 0.833 116.573 115.700 0.067 0.000 2.597 163 S HA 0.091 4.561 4.470 -0.000 0.000 0.224 163 S C 0.183 174.813 174.600 0.051 0.000 0.955 163 S CA -0.228 57.997 58.200 0.041 0.000 0.933 163 S CB 0.387 63.592 63.200 0.007 0.000 0.788 163 S HN -0.089 nan 8.310 nan 0.000 0.488 164 V N 2.920 122.884 119.914 0.083 0.000 2.459 164 V HA 0.371 4.491 4.120 -0.000 0.000 0.295 164 V C -0.045 176.092 176.094 0.072 0.000 1.029 164 V CA -0.988 61.357 62.300 0.075 0.000 0.874 164 V CB 1.667 33.545 31.823 0.093 0.000 0.985 164 V HN 0.320 nan 8.190 nan 0.000 0.438 165 N N 3.323 122.054 118.700 0.052 0.000 2.558 165 N HA 0.588 5.328 4.740 -0.000 0.000 0.242 165 N C -0.617 174.915 175.510 0.037 0.000 0.979 165 N CA -0.324 52.752 53.050 0.045 0.000 0.931 165 N CB 1.267 39.775 38.487 0.035 0.000 1.122 165 N HN 0.827 nan 8.380 nan 0.000 0.508 166 A N 4.968 127.809 122.820 0.034 0.000 2.271 166 A HA 0.485 4.805 4.320 -0.000 0.000 0.317 166 A C -0.389 177.195 177.584 0.000 0.000 1.245 166 A CA -0.673 51.378 52.037 0.023 0.000 0.857 166 A CB 0.580 19.598 19.000 0.031 0.000 1.175 166 A HN 0.594 nan 8.150 nan 0.000 0.512 167 I N 4.031 124.595 120.570 -0.010 0.000 2.331 167 I HA 0.431 4.601 4.170 -0.000 0.000 0.292 167 I C 0.180 176.242 176.117 -0.092 0.000 0.998 167 I CA -0.193 61.084 61.300 -0.038 0.000 1.267 167 I CB 1.004 38.991 38.000 -0.022 0.000 1.386 167 I HN 0.518 nan 8.210 nan 0.000 0.476 168 V N 5.595 125.427 119.914 -0.137 0.000 3.102 168 V HA 0.822 4.942 4.120 -0.000 0.000 0.312 168 V C -0.601 175.308 176.094 -0.309 0.000 1.135 168 V CA -0.701 61.461 62.300 -0.230 0.000 1.022 168 V CB 2.726 34.456 31.823 -0.155 0.000 1.056 168 V HN 0.610 nan 8.190 nan 0.000 0.436 169 L N 0.731 121.650 121.223 -0.507 0.000 2.801 169 L HA 0.923 5.263 4.340 -0.000 0.000 0.264 169 L C 0.773 177.466 176.870 -0.295 0.000 1.086 169 L CA -0.001 54.596 54.840 -0.404 0.000 0.920 169 L CB 1.749 43.545 42.059 -0.438 0.000 1.529 169 L HN 1.323 nan 8.230 nan 0.000 0.399 170 G N 0.659 109.448 108.800 -0.017 0.000 3.110 170 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.238 170 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.238 170 G C -0.810 174.021 174.900 -0.116 0.000 1.647 170 G CA 0.166 45.258 45.100 -0.014 0.000 1.146 170 G HN 0.885 nan 8.290 nan 0.000 0.545 171 M N -1.684 117.883 119.600 -0.054 0.000 2.721 171 M HA 0.681 5.161 4.480 -0.000 0.000 0.271 171 M C -0.572 175.752 176.300 0.041 0.000 1.259 171 M CA -0.825 54.455 55.300 -0.033 0.000 0.835 171 M CB 1.614 34.171 32.600 -0.072 0.000 1.689 171 M HN 0.507 nan 8.290 nan 0.000 0.470 172 H N 0.411 119.443 119.070 -0.063 0.000 2.923 172 H HA 0.589 5.145 4.556 0.000 0.000 0.251 172 H C -0.368 174.937 175.328 -0.038 0.000 1.741 172 H CA 0.767 56.782 56.048 -0.055 0.000 1.387 172 H CB -0.325 29.408 29.762 -0.048 0.000 1.740 172 H HN 0.927 nan 8.280 nan 0.000 0.544 173 G N 1.661 110.386 108.800 -0.125 0.000 2.393 173 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.264 173 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.264 173 G C 0.401 175.249 174.900 -0.087 0.000 1.221 173 G CA -0.141 44.876 45.100 -0.139 0.000 0.912 173 G HN 0.457 nan 8.290 nan 0.000 0.483 174 Q N -0.265 119.494 119.800 -0.069 0.000 2.156 174 Q HA -0.143 4.197 4.340 -0.000 0.000 0.211 174 Q C 1.311 177.296 176.000 -0.025 0.000 0.995 174 Q CA 1.889 57.663 55.803 -0.048 0.000 0.877 174 Q CB -0.250 28.460 28.738 -0.047 0.000 0.920 174 Q HN 0.212 nan 8.270 nan 0.000 0.416 175 K N 0.164 120.549 120.400 -0.024 0.000 2.551 175 K HA 0.218 4.538 4.320 -0.000 0.000 0.204 175 K C 0.043 176.695 176.600 0.086 0.000 1.033 175 K CA -0.025 56.264 56.287 0.003 0.000 1.187 175 K CB 0.214 32.688 32.500 -0.044 0.000 0.900 175 K HN 0.305 nan 8.250 nan 0.000 0.499 176 M N 1.778 121.419 119.600 0.069 0.000 2.200 176 M HA 0.210 4.690 4.480 -0.000 0.000 0.355 176 M C -0.855 175.556 176.300 0.185 0.000 1.283 176 M CA -0.413 54.941 55.300 0.089 0.000 1.124 176 M CB -0.081 32.529 32.600 0.017 0.000 1.625 176 M HN 0.180 nan 8.290 nan 0.000 0.463 177 F N 5.882 125.829 119.950 -0.005 0.000 2.576 177 F HA 0.919 5.446 4.527 -0.000 0.000 0.313 177 F C -2.951 172.866 175.800 0.029 0.000 1.078 177 F CA -2.025 55.983 58.000 0.013 0.000 0.921 177 F CB 1.402 40.414 39.000 0.020 0.000 1.232 177 F HN 0.382 nan 8.300 nan 0.000 0.459 178 P HA 0.349 nan 4.420 nan 0.000 0.283 178 P C -1.119 176.194 177.300 0.021 0.000 1.271 178 P CA -0.599 62.468 63.100 -0.056 0.000 0.841 178 P CB 2.736 34.455 31.700 0.031 0.000 1.122 179 V N 2.385 122.298 119.914 -0.001 0.000 2.271 179 V HA 0.150 4.270 4.120 -0.000 0.000 0.259 179 V C -1.620 174.513 176.094 0.066 0.000 1.030 179 V CA -1.388 60.954 62.300 0.070 0.000 0.957 179 V CB 0.571 32.417 31.823 0.039 0.000 1.186 179 V HN 0.434 nan 8.190 nan 0.000 0.471 180 P HA -0.209 nan 4.420 nan 0.000 0.217 180 P C 1.743 179.084 177.300 0.069 0.000 1.148 180 P CA 1.282 64.424 63.100 0.070 0.000 0.834 180 P CB 0.191 31.936 31.700 0.076 0.000 0.783 181 R N -0.149 120.396 120.500 0.075 0.000 2.120 181 R HA -0.065 4.275 4.340 -0.000 0.000 0.234 181 R C 1.340 177.672 176.300 0.054 0.000 1.123 181 R CA 1.133 57.275 56.100 0.069 0.000 0.975 181 R CB -0.519 29.825 30.300 0.072 0.000 0.866 181 R HN 0.219 nan 8.270 nan 0.000 0.446 182 L N 0.278 121.531 121.223 0.049 0.000 2.818 182 L HA 0.271 4.611 4.340 -0.000 0.000 0.243 182 L C -0.160 176.726 176.870 0.027 0.000 1.185 182 L CA -0.418 54.443 54.840 0.035 0.000 0.988 182 L CB 1.075 43.154 42.059 0.033 0.000 1.292 182 L HN -0.012 nan 8.230 nan 0.000 0.519 183 S N -0.432 115.287 115.700 0.032 0.000 2.718 183 S HA 0.822 5.292 4.470 -0.000 0.000 0.300 183 S C -0.024 174.592 174.600 0.026 0.000 1.117 183 S CA -0.516 57.701 58.200 0.030 0.000 1.002 183 S CB 2.147 65.369 63.200 0.036 0.000 1.092 183 S HN 0.331 nan 8.310 nan 0.000 0.542 184 S N -0.696 115.019 115.700 0.025 0.000 2.655 184 S HA 0.672 5.142 4.470 -0.000 0.000 0.266 184 S C -1.894 172.719 174.600 0.023 0.000 1.149 184 S CA -0.804 57.406 58.200 0.017 0.000 0.818 184 S CB 0.865 64.065 63.200 -0.000 0.000 1.130 184 S HN 0.500 nan 8.310 nan 0.000 0.476 185 V N 1.082 121.005 119.914 0.015 0.000 2.532 185 V HA 0.688 4.808 4.120 -0.000 0.000 0.294 185 V C 1.005 177.103 176.094 0.007 0.000 1.036 185 V CA 0.123 62.434 62.300 0.018 0.000 0.876 185 V CB 0.531 32.367 31.823 0.021 0.000 1.012 185 V HN 2.169 nan 8.190 nan 0.000 0.432 186 G N 3.284 112.089 108.800 0.008 0.000 2.258 186 G HA2 0.032 3.992 3.960 -0.000 0.000 0.274 186 G HA3 0.032 3.992 3.960 -0.000 0.000 0.274 186 G C 1.216 176.112 174.900 -0.006 0.000 1.021 186 G CA 1.105 46.206 45.100 0.002 0.000 0.798 186 G HN 2.428 nan 8.290 nan 0.000 0.507 187 G N -3.389 105.406 108.800 -0.008 0.000 2.176 187 G HA2 0.011 3.971 3.960 -0.000 0.000 0.232 187 G HA3 0.011 3.971 3.960 -0.000 0.000 0.232 187 G C 0.247 175.123 174.900 -0.041 0.000 0.986 187 G CA 0.331 45.419 45.100 -0.020 0.000 0.643 187 G HN 1.623 nan 8.290 nan 0.000 0.522 188 V N 1.989 121.880 119.914 -0.038 0.000 2.370 188 V HA 0.471 4.591 4.120 -0.000 0.000 0.279 188 V C -1.810 174.246 176.094 -0.065 0.000 1.029 188 V CA -1.851 60.408 62.300 -0.068 0.000 0.870 188 V CB 1.597 33.400 31.823 -0.034 0.000 0.984 188 V HN 0.081 nan 8.190 nan 0.000 0.451 189 P HA 0.031 nan 4.420 nan 0.000 0.264 189 P C 0.765 178.087 177.300 0.037 0.000 1.193 189 P CA -0.107 62.956 63.100 -0.062 0.000 0.763 189 P CB 0.680 32.309 31.700 -0.118 0.000 0.810 190 L N 4.560 125.818 121.223 0.057 0.000 2.081 190 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 190 L C 1.714 178.648 176.870 0.106 0.000 1.080 190 L CA 1.965 56.850 54.840 0.074 0.000 0.754 190 L CB -0.956 41.141 42.059 0.063 0.000 0.893 190 L HN 0.427 nan 8.230 nan 0.000 0.433 191 E N -1.918 118.363 120.200 0.135 0.000 2.510 191 E HA -0.209 4.141 4.350 -0.000 0.000 0.202 191 E C 1.447 178.140 176.600 0.155 0.000 1.072 191 E CA 0.645 57.126 56.400 0.135 0.000 0.883 191 E CB -0.062 29.711 29.700 0.121 0.000 0.818 191 E HN 0.647 nan 8.360 nan 0.000 0.548 192 H N -0.715 118.366 119.070 0.018 0.000 2.476 192 H HA 0.151 4.707 4.556 0.000 0.000 0.292 192 H C 1.694 177.030 175.328 0.014 0.000 1.019 192 H CA 0.578 56.635 56.048 0.015 0.000 1.330 192 H CB 0.325 30.095 29.762 0.013 0.000 1.451 192 H HN 0.016 nan 8.280 nan 0.000 0.535 193 L N -0.697 120.613 121.223 0.146 0.000 2.446 193 L HA 0.171 4.511 4.340 -0.000 0.000 0.219 193 L C 0.165 177.068 176.870 0.055 0.000 1.116 193 L CA 0.571 55.460 54.840 0.082 0.000 0.844 193 L CB 0.211 42.309 42.059 0.065 0.000 0.970 193 L HN 0.118 nan 8.230 nan 0.000 0.457 194 M N -1.020 118.613 119.600 0.055 0.000 2.457 194 M HA 0.293 4.773 4.480 -0.000 0.000 0.300 194 M C -0.001 176.317 176.300 0.029 0.000 1.141 194 M CA -0.507 54.816 55.300 0.039 0.000 0.901 194 M CB 2.658 35.284 32.600 0.043 0.000 1.687 194 M HN -0.027 nan 8.290 nan 0.000 0.449 195 S N 0.815 116.526 115.700 0.019 0.000 2.634 195 S HA 0.249 4.719 4.470 -0.000 0.000 0.261 195 S C 0.735 175.345 174.600 0.017 0.000 1.271 195 S CA -0.376 57.830 58.200 0.011 0.000 0.985 195 S CB 1.210 64.414 63.200 0.006 0.000 0.968 195 S HN 0.767 nan 8.310 nan 0.000 0.568 196 K N 0.289 120.697 120.400 0.013 0.000 2.217 196 K HA 0.020 4.340 4.320 -0.000 0.000 0.202 196 K C 1.945 178.554 176.600 0.015 0.000 1.051 196 K CA 1.256 57.554 56.287 0.017 0.000 0.952 196 K CB -0.354 32.155 32.500 0.014 0.000 0.736 196 K HN 0.670 nan 8.250 nan 0.000 0.453 197 E N 0.919 121.125 120.200 0.010 0.000 2.158 197 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 197 E C 1.370 177.974 176.600 0.008 0.000 0.982 197 E CA 0.974 57.379 56.400 0.007 0.000 0.823 197 E CB 0.170 29.872 29.700 0.003 0.000 0.766 197 E HN 0.439 nan 8.360 nan 0.000 0.468 198 E N 0.188 120.395 120.200 0.012 0.000 2.106 198 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 198 E C 2.288 178.902 176.600 0.022 0.000 0.984 198 E CA 0.728 57.138 56.400 0.016 0.000 0.806 198 E CB -0.034 29.678 29.700 0.020 0.000 0.750 198 E HN 0.315 nan 8.360 nan 0.000 0.458 199 I N 1.565 122.151 120.570 0.028 0.000 2.315 199 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 199 I C 2.031 178.166 176.117 0.031 0.000 1.117 199 I CA 1.134 62.456 61.300 0.037 0.000 1.404 199 I CB -0.266 37.761 38.000 0.044 0.000 1.071 199 I HN 0.065 nan 8.210 nan 0.000 0.419 200 E N 0.453 120.665 120.200 0.021 0.000 2.427 200 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 200 E C 1.733 178.330 176.600 -0.006 0.000 1.028 200 E CA 0.498 56.905 56.400 0.012 0.000 0.864 200 E CB 0.043 29.749 29.700 0.010 0.000 0.813 200 E HN 0.531 nan 8.360 nan 0.000 0.514 201 E N 0.883 121.077 120.200 -0.009 0.000 2.028 201 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 201 E C 2.223 178.788 176.600 -0.059 0.000 0.984 201 E CA 1.336 57.718 56.400 -0.031 0.000 0.800 201 E CB 0.232 29.922 29.700 -0.018 0.000 0.758 201 E HN 0.154 nan 8.360 nan 0.000 0.448 202 V N -0.851 119.049 119.914 -0.023 0.000 2.515 202 V HA -0.159 3.961 4.120 -0.000 0.000 0.250 202 V C 2.236 178.314 176.094 -0.026 0.000 1.058 202 V CA 1.155 63.445 62.300 -0.017 0.000 1.064 202 V CB -0.682 31.193 31.823 0.087 0.000 0.675 202 V HN 0.094 nan 8.190 nan 0.000 0.461 203 V N 0.576 120.488 119.914 -0.003 0.000 2.515 203 V HA -0.174 3.946 4.120 -0.000 0.000 0.250 203 V C 2.720 178.795 176.094 -0.032 0.000 1.058 203 V CA 2.189 64.494 62.300 0.009 0.000 1.064 203 V CB -0.502 31.340 31.823 0.032 0.000 0.675 203 V HN 0.596 nan 8.190 nan 0.000 0.461 204 S N -0.590 115.071 115.700 -0.065 0.000 2.357 204 S HA -0.137 4.333 4.470 -0.000 0.000 0.221 204 S C 1.998 176.508 174.600 -0.151 0.000 1.031 204 S CA 0.973 59.122 58.200 -0.086 0.000 0.982 204 S CB -0.238 62.915 63.200 -0.080 0.000 0.853 204 S HN 0.571 nan 8.310 nan 0.000 0.458 205 E N 1.080 121.114 120.200 -0.276 0.000 2.130 205 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 205 E C 2.164 178.523 176.600 -0.401 0.000 0.998 205 E CA 1.360 57.428 56.400 -0.553 0.000 0.806 205 E CB -0.746 28.212 29.700 -1.235 0.000 0.738 205 E HN 0.467 nan 8.360 nan 0.000 0.459 206 T N 1.004 115.457 114.554 -0.168 0.000 2.732 206 T HA -0.062 4.288 4.350 -0.000 0.000 0.261 206 T C 2.211 176.921 174.700 0.017 0.000 1.040 206 T CA 1.181 63.328 62.100 0.078 0.000 1.145 206 T CB -0.283 68.660 68.868 0.125 0.000 0.866 206 T HN -0.028 nan 8.240 nan 0.000 0.427 207 V N 2.302 122.201 119.914 -0.025 0.000 2.490 207 V HA -0.144 3.976 4.120 -0.000 0.000 0.250 207 V C 1.692 177.748 176.094 -0.063 0.000 1.061 207 V CA 1.648 63.921 62.300 -0.046 0.000 1.064 207 V CB -0.743 31.057 31.823 -0.038 0.000 0.670 207 V HN 0.543 nan 8.190 nan 0.000 0.461 208 N N -0.402 118.259 118.700 -0.065 0.000 2.280 208 N HA 0.237 4.977 4.740 -0.000 0.000 0.192 208 N C 1.742 177.224 175.510 -0.047 0.000 1.109 208 N CA 0.534 53.546 53.050 -0.063 0.000 0.855 208 N CB 0.118 38.563 38.487 -0.069 0.000 0.974 208 N HN 0.419 nan 8.380 nan 0.000 0.482 209 A N 1.060 123.870 122.820 -0.018 0.000 1.892 209 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 209 A C 2.344 179.931 177.584 0.005 0.000 1.188 209 A CA 2.059 54.124 52.037 0.046 0.000 0.631 209 A CB -1.330 17.765 19.000 0.159 0.000 0.822 209 A HN 0.382 nan 8.150 nan 0.000 0.447 210 G N -0.830 107.954 108.800 -0.026 0.000 2.418 210 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.217 210 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.217 210 G C 1.725 176.593 174.900 -0.054 0.000 1.158 210 G CA 1.510 46.582 45.100 -0.046 0.000 0.771 210 G HN 0.880 nan 8.290 nan 0.000 0.545 211 A N 0.630 123.421 122.820 -0.049 0.000 1.930 211 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 211 A C 2.183 179.743 177.584 -0.040 0.000 1.175 211 A CA 2.126 54.136 52.037 -0.045 0.000 0.627 211 A CB -0.357 18.618 19.000 -0.042 0.000 0.815 211 A HN 0.407 nan 8.150 nan 0.000 0.443 212 K N 0.660 121.041 120.400 -0.033 0.000 2.057 212 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 212 K C 1.790 178.370 176.600 -0.033 0.000 1.049 212 K CA 1.860 58.133 56.287 -0.023 0.000 0.931 212 K CB -0.469 32.028 32.500 -0.004 0.000 0.714 212 K HN 0.667 nan 8.250 nan 0.000 0.440 213 I N -2.522 118.016 120.570 -0.054 0.000 2.617 213 I HA -0.080 4.090 4.170 -0.000 0.000 0.256 213 I C 1.399 177.433 176.117 -0.138 0.000 1.167 213 I CA 1.122 62.365 61.300 -0.096 0.000 1.469 213 I CB -0.619 37.304 38.000 -0.128 0.000 1.098 213 I HN -0.032 nan 8.210 nan 0.000 0.436 214 T N 1.459 115.943 114.554 -0.117 0.000 2.746 214 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 214 T C 1.762 176.429 174.700 -0.055 0.000 1.039 214 T CA 1.612 63.650 62.100 -0.104 0.000 1.142 214 T CB -0.182 68.650 68.868 -0.060 0.000 0.866 214 T HN 0.438 nan 8.240 nan 0.000 0.444 215 E N 0.861 121.038 120.200 -0.039 0.000 2.208 215 E HA 0.071 4.421 4.350 -0.000 0.000 0.193 215 E C 2.196 178.788 176.600 -0.013 0.000 0.988 215 E CA 0.475 56.864 56.400 -0.018 0.000 0.828 215 E CB -0.198 29.493 29.700 -0.015 0.000 0.763 215 E HN 0.463 nan 8.360 nan 0.000 0.478 216 L N 0.454 121.662 121.223 -0.026 0.000 2.084 216 L HA -0.026 4.314 4.340 -0.000 0.000 0.202 216 L C 2.564 179.430 176.870 -0.007 0.000 1.074 216 L CA 1.079 55.910 54.840 -0.014 0.000 0.757 216 L CB -0.160 41.890 42.059 -0.015 0.000 0.918 216 L HN 0.069 nan 8.230 nan 0.000 0.444 217 R N -0.235 120.242 120.500 -0.040 0.000 2.334 217 R HA 0.214 4.554 4.340 -0.000 0.000 0.216 217 R C 1.169 177.525 176.300 0.095 0.000 0.905 217 R CA 0.746 56.849 56.100 0.005 0.000 1.064 217 R CB 0.323 30.581 30.300 -0.071 0.000 1.046 217 R HN 0.262 nan 8.270 nan 0.000 0.508 218 G N 0.596 109.427 108.800 0.052 0.000 2.175 218 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.244 218 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.244 218 G C -0.295 174.728 174.900 0.206 0.000 0.982 218 G CA 0.434 45.606 45.100 0.120 0.000 0.641 218 G HN 0.602 nan 8.290 nan 0.000 0.527 219 Y N -0.373 119.908 120.300 -0.032 0.000 2.558 219 Y HA 0.705 5.255 4.550 0.000 0.000 0.333 219 Y C 0.078 175.943 175.900 -0.057 0.000 1.125 219 Y CA -1.263 56.812 58.100 -0.042 0.000 1.039 219 Y CB 0.344 38.776 38.460 -0.047 0.000 1.331 219 Y HN 0.816 nan 8.280 nan 0.000 0.456 220 S N 1.214 116.896 115.700 -0.030 0.000 2.559 220 S HA 0.107 4.577 4.470 -0.000 0.000 0.282 220 S C 0.450 174.935 174.600 -0.193 0.000 1.336 220 S CA -0.096 58.045 58.200 -0.098 0.000 1.037 220 S CB 0.654 63.849 63.200 -0.009 0.000 0.853 220 S HN 1.114 nan 8.310 nan 0.000 0.523 221 S N 1.455 117.051 115.700 -0.173 0.000 2.561 221 S HA 0.045 4.515 4.470 -0.000 0.000 0.294 221 S C 1.084 175.593 174.600 -0.152 0.000 1.294 221 S CA 0.295 58.380 58.200 -0.191 0.000 1.055 221 S CB -0.329 62.816 63.200 -0.092 0.000 0.819 221 S HN 0.987 nan 8.310 nan 0.000 0.503 222 N N 2.792 121.344 118.700 -0.247 0.000 2.160 222 N HA -0.043 4.697 4.740 -0.000 0.000 0.242 222 N C 0.811 176.247 175.510 -0.123 0.000 1.204 222 N CA 0.197 53.141 53.050 -0.177 0.000 0.813 222 N CB -0.474 37.914 38.487 -0.164 0.000 1.384 222 N HN 0.588 nan 8.380 nan 0.000 0.476 223 Y N 2.157 122.445 120.300 -0.020 0.000 2.184 223 Y HA 0.286 4.836 4.550 -0.000 0.000 0.290 223 Y C 2.834 178.701 175.900 -0.056 0.000 1.129 223 Y CA 1.087 59.165 58.100 -0.036 0.000 1.144 223 Y CB -1.118 37.318 38.460 -0.040 0.000 0.995 223 Y HN 0.197 nan 8.280 nan 0.000 0.513 224 G N 0.888 109.737 108.800 0.082 0.000 2.545 224 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 224 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 224 G C -0.481 174.434 174.900 0.025 0.000 1.218 224 G CA 1.245 46.374 45.100 0.048 0.000 0.787 224 G HN 0.272 nan 8.290 nan 0.000 0.571 225 P HA -0.167 nan 4.420 nan 0.000 0.215 225 P C 2.330 179.376 177.300 -0.423 0.000 1.163 225 P CA 2.414 65.380 63.100 -0.223 0.000 0.894 225 P CB -0.289 31.350 31.700 -0.101 0.000 0.791 226 A N -0.057 122.654 122.820 -0.182 0.000 1.884 226 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 226 A C 2.372 179.878 177.584 -0.131 0.000 1.197 226 A CA 2.860 54.821 52.037 -0.127 0.000 0.637 226 A CB -1.785 17.217 19.000 0.003 0.000 0.827 226 A HN 0.226 nan 8.150 nan 0.000 0.450 227 A N -0.897 121.879 122.820 -0.074 0.000 1.972 227 A HA 0.127 4.447 4.320 -0.000 0.000 0.219 227 A C 2.371 179.909 177.584 -0.077 0.000 1.169 227 A CA 1.940 53.950 52.037 -0.045 0.000 0.635 227 A CB -1.294 17.695 19.000 -0.018 0.000 0.810 227 A HN 0.825 nan 8.150 nan 0.000 0.446 228 G N -0.285 108.401 108.800 -0.189 0.000 2.408 228 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.217 228 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.217 228 G C 1.497 176.221 174.900 -0.294 0.000 1.150 228 G CA 0.917 45.909 45.100 -0.179 0.000 0.776 228 G HN 0.441 nan 8.290 nan 0.000 0.542 229 L N 0.365 121.317 121.223 -0.452 0.000 2.141 229 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 229 L C 2.953 179.798 176.870 -0.042 0.000 1.094 229 L CA 0.238 54.947 54.840 -0.218 0.000 0.763 229 L CB -0.422 41.511 42.059 -0.210 0.000 0.908 229 L HN 0.077 nan 8.230 nan 0.000 0.437 230 V N 0.335 120.242 119.914 -0.012 0.000 2.287 230 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 230 V C 2.453 178.606 176.094 0.099 0.000 1.053 230 V CA 1.724 64.083 62.300 0.098 0.000 1.027 230 V CB -0.401 31.492 31.823 0.116 0.000 0.646 230 V HN 0.344 nan 8.190 nan 0.000 0.447 231 L N -0.421 120.846 121.223 0.074 0.000 1.994 231 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 231 L C 2.694 179.653 176.870 0.148 0.000 1.071 231 L CA 2.211 57.112 54.840 0.102 0.000 0.745 231 L CB -1.192 40.868 42.059 0.003 0.000 0.892 231 L HN 0.359 nan 8.230 nan 0.000 0.431 232 T N -0.309 114.342 114.554 0.161 0.000 2.665 232 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 232 T C 1.970 176.724 174.700 0.090 0.000 1.035 232 T CA 1.620 63.855 62.100 0.225 0.000 1.151 232 T CB -0.372 68.647 68.868 0.252 0.000 0.862 232 T HN 0.074 nan 8.240 nan 0.000 0.438 233 V N 1.292 121.214 119.914 0.012 0.000 2.343 233 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 233 V C 2.531 178.485 176.094 -0.233 0.000 1.051 233 V CA 1.946 64.195 62.300 -0.084 0.000 1.036 233 V CB -0.584 31.194 31.823 -0.075 0.000 0.654 233 V HN 0.568 nan 8.190 nan 0.000 0.451 234 E N 0.281 120.291 120.200 -0.317 0.000 2.110 234 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 234 E C 2.216 178.730 176.600 -0.144 0.000 0.988 234 E CA 1.240 57.385 56.400 -0.425 0.000 0.804 234 E CB -0.181 29.357 29.700 -0.270 0.000 0.745 234 E HN 0.568 nan 8.360 nan 0.000 0.458 235 A N 0.929 123.748 122.820 -0.003 0.000 1.933 235 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 235 A C 2.085 179.670 177.584 0.002 0.000 1.175 235 A CA 1.254 53.321 52.037 0.049 0.000 0.628 235 A CB -0.467 18.642 19.000 0.181 0.000 0.814 235 A HN 0.316 nan 8.150 nan 0.000 0.444 236 I N -0.850 119.709 120.570 -0.017 0.000 2.235 236 I HA -0.171 3.999 4.170 -0.000 0.000 0.241 236 I C 2.229 178.320 176.117 -0.043 0.000 1.085 236 I CA 1.001 62.285 61.300 -0.027 0.000 1.378 236 I CB -0.292 37.693 38.000 -0.026 0.000 1.076 236 I HN 0.082 nan 8.210 nan 0.000 0.415 237 K N 1.095 121.448 120.400 -0.078 0.000 2.160 237 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 237 K C 2.017 178.588 176.600 -0.048 0.000 1.047 237 K CA 1.379 57.622 56.287 -0.073 0.000 0.930 237 K CB -0.312 32.108 32.500 -0.134 0.000 0.720 237 K HN 0.390 nan 8.250 nan 0.000 0.450 238 R N 0.425 120.895 120.500 -0.050 0.000 2.312 238 R HA -0.035 4.305 4.340 -0.000 0.000 0.205 238 R C -0.141 176.149 176.300 -0.016 0.000 0.904 238 R CA 0.109 56.195 56.100 -0.024 0.000 1.052 238 R CB 0.064 30.353 30.300 -0.018 0.000 1.014 238 R HN 0.099 nan 8.270 nan 0.000 0.503 239 D N 0.776 121.165 120.400 -0.019 0.000 2.701 239 D HA -0.153 4.487 4.640 -0.000 0.000 0.235 239 D C 0.836 177.127 176.300 -0.015 0.000 1.155 239 D CA 0.910 54.901 54.000 -0.015 0.000 0.649 239 D CB -0.771 40.022 40.800 -0.012 0.000 1.050 239 D HN 0.322 nan 8.370 nan 0.000 0.425 240 S N -0.108 115.581 115.700 -0.018 0.000 2.453 240 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 240 S C 0.831 175.409 174.600 -0.036 0.000 1.005 240 S CA 0.744 58.929 58.200 -0.024 0.000 0.949 240 S CB 0.060 63.244 63.200 -0.026 0.000 0.774 240 S HN 0.335 nan 8.310 nan 0.000 0.510 241 K N 0.913 121.292 120.400 -0.035 0.000 3.393 241 K HA -0.130 4.190 4.320 -0.000 0.000 0.272 241 K C -0.508 176.046 176.600 -0.077 0.000 1.004 241 K CA 0.659 56.921 56.287 -0.042 0.000 0.764 241 K CB -1.935 30.547 32.500 -0.029 0.000 1.373 241 K HN 0.603 nan 8.250 nan 0.000 0.458 242 R N 0.032 120.453 120.500 -0.132 0.000 2.532 242 R HA 0.561 4.901 4.340 -0.000 0.000 0.272 242 R C 0.764 176.900 176.300 -0.274 0.000 1.032 242 R CA -0.671 55.261 56.100 -0.279 0.000 1.089 242 R CB 0.862 30.845 30.300 -0.527 0.000 1.098 242 R HN 0.209 nan 8.270 nan 0.000 0.526 243 I N 2.768 123.150 120.570 -0.314 0.000 2.330 243 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 243 I C -0.845 175.173 176.117 -0.165 0.000 1.001 243 I CA -0.311 60.897 61.300 -0.152 0.000 1.193 243 I CB 0.666 38.625 38.000 -0.067 0.000 1.345 243 I HN 0.479 nan 8.210 nan 0.000 0.461 244 Y N 6.728 127.068 120.300 0.066 0.000 2.524 244 Y HA 0.410 4.960 4.550 -0.000 0.000 0.347 244 Y C -2.355 173.476 175.900 -0.116 0.000 1.005 244 Y CA -2.528 55.538 58.100 -0.058 0.000 1.025 244 Y CB 3.029 41.429 38.460 -0.100 0.000 1.275 244 Y HN 0.347 nan 8.280 nan 0.000 0.460 245 P HA 0.235 nan 4.420 nan 0.000 0.287 245 P C -1.692 175.375 177.300 -0.388 0.000 1.281 245 P CA -0.003 63.008 63.100 -0.147 0.000 0.781 245 P CB 1.054 32.655 31.700 -0.164 0.000 0.903 246 Y N -0.443 119.832 120.300 -0.042 0.000 2.581 246 Y HA 0.268 4.818 4.550 0.000 0.000 0.345 246 Y C 0.556 176.427 175.900 -0.049 0.000 1.036 246 Y CA -0.665 57.397 58.100 -0.063 0.000 1.042 246 Y CB 2.054 40.520 38.460 0.010 0.000 1.289 246 Y HN 0.193 nan 8.280 nan 0.000 0.471 247 S N 3.147 118.921 115.700 0.124 0.000 2.439 247 S HA 0.596 5.066 4.470 -0.000 0.000 0.282 247 S C -0.687 173.979 174.600 0.110 0.000 1.170 247 S CA -0.466 57.779 58.200 0.075 0.000 1.054 247 S CB -0.359 62.869 63.200 0.046 0.000 0.956 247 S HN 0.355 nan 8.310 nan 0.000 0.490 248 L N 2.527 123.804 121.223 0.090 0.000 2.333 248 L HA 0.505 4.845 4.340 -0.000 0.000 0.263 248 L C -0.762 176.142 176.870 0.056 0.000 1.014 248 L CA -1.141 53.748 54.840 0.081 0.000 0.820 248 L CB 1.307 43.419 42.059 0.089 0.000 1.352 248 L HN 0.563 nan 8.230 nan 0.000 0.421 249 Y N 2.416 122.631 120.300 -0.142 0.000 2.480 249 Y HA 0.357 4.907 4.550 0.000 0.000 0.341 249 Y C -0.384 175.437 175.900 -0.132 0.000 1.031 249 Y CA -0.204 57.750 58.100 -0.244 0.000 1.295 249 Y CB 0.403 38.429 38.460 -0.724 0.000 1.162 249 Y HN 0.318 nan 8.280 nan 0.000 0.523 250 L N 6.739 127.767 121.223 -0.325 0.000 2.349 250 L HA 0.290 4.630 4.340 -0.000 0.000 0.275 250 L C -0.018 176.757 176.870 -0.158 0.000 1.115 250 L CA -0.103 54.661 54.840 -0.128 0.000 0.820 250 L CB 0.907 42.972 42.059 0.010 0.000 1.135 250 L HN 0.613 nan 8.230 nan 0.000 0.445 251 Q N 2.212 122.020 119.800 0.013 0.000 2.719 251 Q HA 0.315 4.655 4.340 -0.000 0.000 0.376 251 Q C 0.590 176.629 176.000 0.064 0.000 0.856 251 Q CA 0.265 56.101 55.803 0.056 0.000 1.038 251 Q CB 1.333 30.139 28.738 0.114 0.000 1.418 251 Q HN 1.048 nan 8.270 nan 0.000 0.395 252 G N 0.361 109.203 108.800 0.070 0.000 2.491 252 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.203 252 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.203 252 G C 0.025 174.971 174.900 0.077 0.000 1.052 252 G CA -0.665 44.470 45.100 0.059 0.000 0.675 252 G HN 0.390 nan 8.290 nan 0.000 0.504 253 E N 0.096 120.364 120.200 0.114 0.000 2.467 253 E HA 0.389 4.739 4.350 -0.000 0.000 0.264 253 E C 0.603 177.377 176.600 0.289 0.000 1.020 253 E CA 0.349 56.839 56.400 0.150 0.000 0.945 253 E CB -0.190 29.656 29.700 0.243 0.000 0.942 253 E HN 0.546 nan 8.360 nan 0.000 0.449 254 Y N 0.448 120.744 120.300 -0.008 0.000 4.469 254 Y HA -0.305 4.245 4.550 -0.000 0.000 0.220 254 Y C 1.359 177.262 175.900 0.005 0.000 1.078 254 Y CA 1.211 59.287 58.100 -0.040 0.000 1.881 254 Y CB -1.796 36.571 38.460 -0.156 0.000 1.608 254 Y HN 0.867 nan 8.280 nan 0.000 0.634 255 G N -2.195 106.605 108.800 0.000 0.000 2.179 255 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.257 255 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.257 255 G C -0.242 174.485 174.900 -0.288 0.000 1.010 255 G CA 0.422 45.425 45.100 -0.162 0.000 0.736 255 G HN 0.542 nan 8.290 nan 0.000 0.513 256 Y N 0.293 120.670 120.300 0.127 0.000 2.630 256 Y HA 0.715 5.265 4.550 -0.000 0.000 0.337 256 Y C 0.592 176.517 175.900 0.041 0.000 1.051 256 Y CA -0.536 57.626 58.100 0.103 0.000 1.121 256 Y CB 1.801 40.363 38.460 0.170 0.000 1.299 256 Y HN 0.429 nan 8.280 nan 0.000 0.498 257 N N -0.603 118.200 118.700 0.173 0.000 3.227 257 N HA 0.163 4.903 4.740 -0.000 0.000 0.241 257 N C -1.550 173.921 175.510 -0.064 0.000 1.480 257 N CA -0.684 52.373 53.050 0.012 0.000 0.886 257 N CB 1.444 39.954 38.487 0.038 0.000 1.406 257 N HN 0.629 nan 8.380 nan 0.000 0.514 258 D N -0.407 119.870 120.400 -0.205 0.000 2.740 258 D HA -0.179 4.461 4.640 -0.000 0.000 0.231 258 D C -1.184 175.077 176.300 -0.065 0.000 1.194 258 D CA 1.108 55.047 54.000 -0.102 0.000 0.673 258 D CB -0.890 39.993 40.800 0.137 0.000 0.995 258 D HN 0.639 nan 8.370 nan 0.000 0.411 259 I N -0.294 120.066 120.570 -0.351 0.000 2.809 259 I HA 0.371 4.541 4.170 -0.000 0.000 0.301 259 I C -1.564 174.454 176.117 -0.165 0.000 1.660 259 I CA -0.754 60.498 61.300 -0.079 0.000 0.950 259 I CB 1.770 39.730 38.000 -0.066 0.000 1.388 259 I HN -0.145 nan 8.210 nan 0.000 0.569 260 V N 4.561 124.488 119.914 0.022 0.000 2.513 260 V HA 1.004 5.124 4.120 -0.000 0.000 0.299 260 V C -0.059 176.009 176.094 -0.042 0.000 1.035 260 V CA 0.051 62.369 62.300 0.029 0.000 0.889 260 V CB 1.095 33.016 31.823 0.163 0.000 0.988 260 V HN 1.014 nan 8.190 nan 0.000 0.440 261 A N 3.187 125.985 122.820 -0.038 0.000 2.587 261 A HA 0.707 5.027 4.320 -0.000 0.000 0.293 261 A C -0.696 176.875 177.584 -0.022 0.000 1.087 261 A CA -0.677 51.311 52.037 -0.081 0.000 0.692 261 A CB 1.487 20.404 19.000 -0.139 0.000 1.291 261 A HN 0.805 nan 8.150 nan 0.000 0.407 262 E N 0.875 121.048 120.200 -0.045 0.000 2.003 262 E HA 0.445 4.795 4.350 -0.000 0.000 0.279 262 E C -0.461 176.120 176.600 -0.031 0.000 1.132 262 E CA -0.258 56.118 56.400 -0.040 0.000 0.888 262 E CB 0.172 29.830 29.700 -0.069 0.000 1.056 262 E HN 0.752 nan 8.360 nan 0.000 0.399 263 V N 1.602 121.508 119.914 -0.013 0.000 3.040 263 V HA 0.693 4.813 4.120 -0.000 0.000 0.312 263 V C -2.745 173.374 176.094 0.042 0.000 1.115 263 V CA -2.979 59.299 62.300 -0.037 0.000 0.998 263 V CB 1.625 33.409 31.823 -0.064 0.000 1.042 263 V HN 0.467 nan 8.190 nan 0.000 0.433 264 P HA 0.661 nan 4.420 nan 0.000 0.276 264 P C -0.734 176.650 177.300 0.140 0.000 1.230 264 P CA 0.179 63.337 63.100 0.097 0.000 0.776 264 P CB 1.214 32.965 31.700 0.085 0.000 0.888 265 A N 2.455 125.374 122.820 0.164 0.000 2.594 265 A HA 0.522 4.842 4.320 -0.000 0.000 0.295 265 A C -1.110 176.554 177.584 0.132 0.000 1.071 265 A CA -0.622 51.508 52.037 0.155 0.000 0.685 265 A CB 1.033 20.142 19.000 0.183 0.000 1.285 265 A HN 0.253 nan 8.150 nan 0.000 0.405 266 V N 2.164 122.122 119.914 0.074 0.000 2.455 266 V HA 0.310 4.430 4.120 -0.000 0.000 0.273 266 V C -0.090 176.027 176.094 0.038 0.000 1.045 266 V CA 0.037 62.357 62.300 0.033 0.000 0.976 266 V CB 0.639 32.469 31.823 0.013 0.000 0.993 266 V HN 0.692 nan 8.190 nan 0.000 0.475 267 I N 4.996 125.589 120.570 0.038 0.000 2.377 267 I HA 0.860 5.030 4.170 -0.000 0.000 0.293 267 I C 0.440 176.560 176.117 0.004 0.000 0.987 267 I CA 0.413 61.730 61.300 0.030 0.000 1.185 267 I CB 1.229 39.296 38.000 0.112 0.000 1.341 267 I HN 0.652 nan 8.210 nan 0.000 0.455 268 G N 5.568 114.363 108.800 -0.008 0.000 2.975 268 G HA2 0.234 4.194 3.960 -0.000 0.000 0.291 268 G HA3 0.234 4.194 3.960 -0.000 0.000 0.291 268 G C 0.017 174.909 174.900 -0.015 0.000 1.334 268 G CA -0.427 44.667 45.100 -0.011 0.000 0.843 268 G HN 0.623 nan 8.290 nan 0.000 0.548 269 K N -0.675 119.716 120.400 -0.015 0.000 2.209 269 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 269 K C 1.709 178.299 176.600 -0.017 0.000 1.048 269 K CA 1.944 58.221 56.287 -0.016 0.000 0.940 269 K CB -0.112 32.380 32.500 -0.014 0.000 0.729 269 K HN 0.386 nan 8.250 nan 0.000 0.451 270 S N -1.302 114.388 115.700 -0.017 0.000 2.601 270 S HA 0.388 4.858 4.470 -0.000 0.000 0.244 270 S C 0.537 175.125 174.600 -0.020 0.000 1.001 270 S CA -0.079 58.109 58.200 -0.020 0.000 0.984 270 S CB 0.741 63.929 63.200 -0.021 0.000 0.842 270 S HN 0.587 nan 8.310 nan 0.000 0.474 271 G N 1.566 110.352 108.800 -0.023 0.000 2.594 271 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.217 271 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.217 271 G C -0.981 173.896 174.900 -0.038 0.000 1.163 271 G CA -0.421 44.659 45.100 -0.033 0.000 1.074 271 G HN 0.433 nan 8.290 nan 0.000 0.589 272 I N 2.174 122.727 120.570 -0.028 0.000 2.396 272 I HA 0.435 4.605 4.170 -0.000 0.000 0.292 272 I C 1.273 177.394 176.117 0.006 0.000 0.999 272 I CA -0.002 61.291 61.300 -0.012 0.000 1.310 272 I CB 1.610 39.609 38.000 -0.002 0.000 1.404 272 I HN 0.702 nan 8.210 nan 0.000 0.496 273 E N 4.967 125.174 120.200 0.011 0.000 2.162 273 E HA 0.165 4.515 4.350 -0.000 0.000 0.193 273 E C -0.028 176.584 176.600 0.020 0.000 0.953 273 E CA 0.318 56.725 56.400 0.012 0.000 0.849 273 E CB 0.475 30.178 29.700 0.005 0.000 0.810 273 E HN 0.581 nan 8.360 nan 0.000 0.470 274 R N -0.065 120.452 120.500 0.030 0.000 2.664 274 R HA 0.401 4.741 4.340 -0.000 0.000 0.260 274 R C -1.703 174.630 176.300 0.055 0.000 1.062 274 R CA -0.759 55.363 56.100 0.036 0.000 0.902 274 R CB 0.504 30.817 30.300 0.022 0.000 1.258 274 R HN -0.186 nan 8.270 nan 0.000 0.465 275 I N 2.922 123.535 120.570 0.071 0.000 2.353 275 I HA 0.327 4.497 4.170 -0.000 0.000 0.293 275 I C 0.247 176.421 176.117 0.096 0.000 0.992 275 I CA -0.685 60.681 61.300 0.110 0.000 1.268 275 I CB 1.419 39.513 38.000 0.157 0.000 1.387 275 I HN 0.481 nan 8.210 nan 0.000 0.478 276 I N 5.705 126.341 120.570 0.111 0.000 2.428 276 I HA 0.215 4.385 4.170 -0.000 0.000 0.289 276 I C 0.278 176.443 176.117 0.081 0.000 1.019 276 I CA -0.367 60.972 61.300 0.065 0.000 1.351 276 I CB 0.487 38.521 38.000 0.056 0.000 1.412 276 I HN 0.510 nan 8.210 nan 0.000 0.513 277 E N 6.701 126.827 120.200 -0.123 0.000 2.073 277 E HA 0.378 4.728 4.350 -0.000 0.000 0.269 277 E C -0.977 175.484 176.600 -0.232 0.000 0.917 277 E CA -0.556 55.560 56.400 -0.474 0.000 0.757 277 E CB 1.303 30.602 29.700 -0.668 0.000 1.111 277 E HN 0.432 nan 8.360 nan 0.000 0.410 278 L N 5.142 126.340 121.223 -0.041 0.000 2.426 278 L HA 0.228 4.568 4.340 -0.000 0.000 0.271 278 L C -1.735 175.120 176.870 -0.025 0.000 1.169 278 L CA -1.837 53.012 54.840 0.015 0.000 0.836 278 L CB -0.126 41.993 42.059 0.099 0.000 1.112 278 L HN 0.297 nan 8.230 nan 0.000 0.465 279 P HA 0.172 nan 4.420 nan 0.000 0.270 279 P C -1.021 176.294 177.300 0.024 0.000 1.242 279 P CA -0.289 62.801 63.100 -0.016 0.000 0.768 279 P CB 0.998 32.691 31.700 -0.011 0.000 0.820 280 L N 3.812 125.053 121.223 0.030 0.000 2.334 280 L HA 0.473 4.813 4.340 -0.000 0.000 0.273 280 L C 1.286 178.192 176.870 0.059 0.000 1.013 280 L CA -0.345 54.539 54.840 0.073 0.000 0.816 280 L CB 1.576 43.703 42.059 0.113 0.000 1.278 280 L HN 0.416 nan 8.230 nan 0.000 0.431 281 T N -1.777 112.820 114.554 0.073 0.000 2.824 281 T HA 0.293 4.643 4.350 -0.000 0.000 0.277 281 T C 1.101 175.832 174.700 0.053 0.000 0.975 281 T CA 0.024 62.157 62.100 0.054 0.000 0.966 281 T CB 0.656 69.556 68.868 0.053 0.000 1.054 281 T HN 0.691 nan 8.240 nan 0.000 0.533 282 E N 0.628 120.850 120.200 0.037 0.000 2.130 282 E HA -0.250 4.099 4.350 -0.000 0.000 0.196 282 E C 1.132 177.749 176.600 0.028 0.000 0.998 282 E CA 2.137 58.556 56.400 0.031 0.000 0.806 282 E CB -0.693 29.019 29.700 0.020 0.000 0.738 282 E HN 0.824 nan 8.360 nan 0.000 0.459 283 D N 0.869 121.284 120.400 0.024 0.000 2.103 283 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 283 D C 1.779 178.067 176.300 -0.020 0.000 0.978 283 D CA 1.354 55.355 54.000 0.002 0.000 0.829 283 D CB -0.078 40.728 40.800 0.011 0.000 0.981 283 D HN 0.302 nan 8.370 nan 0.000 0.464 284 E N 0.563 120.785 120.200 0.037 0.000 2.150 284 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 284 E C 1.790 178.441 176.600 0.085 0.000 0.985 284 E CA 0.706 57.155 56.400 0.083 0.000 0.814 284 E CB 0.072 29.906 29.700 0.223 0.000 0.752 284 E HN 0.200 nan 8.360 nan 0.000 0.466 285 K N 0.440 120.904 120.400 0.106 0.000 2.148 285 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 285 K C 2.187 178.866 176.600 0.131 0.000 1.050 285 K CA 0.702 57.086 56.287 0.161 0.000 0.942 285 K CB 0.010 32.582 32.500 0.120 0.000 0.724 285 K HN -0.041 nan 8.250 nan 0.000 0.446 286 R N 1.396 121.911 120.500 0.025 0.000 2.075 286 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 286 R C 1.684 177.915 176.300 -0.116 0.000 1.126 286 R CA 1.343 57.433 56.100 -0.018 0.000 0.963 286 R CB 0.156 30.433 30.300 -0.039 0.000 0.858 286 R HN 0.019 nan 8.270 nan 0.000 0.435 287 K N -0.361 119.862 120.400 -0.295 0.000 2.148 287 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 287 K C 1.906 178.162 176.600 -0.573 0.000 1.050 287 K CA 1.135 57.041 56.287 -0.634 0.000 0.942 287 K CB -0.234 31.505 32.500 -1.268 0.000 0.724 287 K HN 0.179 nan 8.250 nan 0.000 0.446 288 F N 2.686 122.412 119.950 -0.373 0.000 2.163 288 F HA -0.174 4.353 4.527 -0.000 0.000 0.297 288 F C 1.963 177.729 175.800 -0.056 0.000 1.094 288 F CA 1.538 59.554 58.000 0.027 0.000 1.290 288 F CB -0.223 38.910 39.000 0.223 0.000 1.017 288 F HN 0.009 nan 8.300 nan 0.000 0.483 289 D N 0.035 120.483 120.400 0.080 0.000 2.149 289 D HA -0.204 4.436 4.640 -0.000 0.000 0.198 289 D C 1.986 178.197 176.300 -0.149 0.000 0.990 289 D CA 1.688 55.704 54.000 0.027 0.000 0.839 289 D CB -0.115 40.794 40.800 0.180 0.000 0.948 289 D HN 0.486 nan 8.370 nan 0.000 0.460 290 E N -0.516 119.592 120.200 -0.154 0.000 2.107 290 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 290 E C 2.109 178.587 176.600 -0.203 0.000 0.982 290 E CA 0.749 57.056 56.400 -0.156 0.000 0.809 290 E CB -0.092 29.523 29.700 -0.141 0.000 0.756 290 E HN 0.344 nan 8.360 nan 0.000 0.459 291 A N 0.823 123.483 122.820 -0.267 0.000 1.902 291 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 291 A C 2.429 179.794 177.584 -0.366 0.000 1.181 291 A CA 1.132 53.005 52.037 -0.275 0.000 0.623 291 A CB -0.588 18.250 19.000 -0.271 0.000 0.818 291 A HN 0.127 nan 8.150 nan 0.000 0.443 292 V N -0.074 119.512 119.914 -0.545 0.000 2.594 292 V HA -0.221 3.899 4.120 -0.000 0.000 0.253 292 V C 2.594 178.503 176.094 -0.308 0.000 1.069 292 V CA 1.842 63.820 62.300 -0.536 0.000 1.082 292 V CB -0.673 30.648 31.823 -0.836 0.000 0.680 292 V HN 0.523 nan 8.190 nan 0.000 0.469 293 Q N -0.316 119.345 119.800 -0.233 0.000 2.230 293 Q HA 0.015 4.355 4.340 -0.000 0.000 0.202 293 Q C 2.412 178.337 176.000 -0.125 0.000 0.963 293 Q CA 1.514 57.232 55.803 -0.142 0.000 0.866 293 Q CB -0.342 28.335 28.738 -0.102 0.000 0.931 293 Q HN 0.654 nan 8.270 nan 0.000 0.452 294 A N 0.049 122.787 122.820 -0.137 0.000 1.898 294 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 294 A C 2.336 179.854 177.584 -0.109 0.000 1.181 294 A CA 1.298 53.269 52.037 -0.109 0.000 0.620 294 A CB -0.444 18.494 19.000 -0.103 0.000 0.819 294 A HN 0.196 nan 8.150 nan 0.000 0.442 295 V N 0.068 119.902 119.914 -0.133 0.000 2.379 295 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 295 V C 2.488 178.498 176.094 -0.141 0.000 1.044 295 V CA 2.289 64.515 62.300 -0.124 0.000 1.036 295 V CB -0.651 31.095 31.823 -0.127 0.000 0.664 295 V HN 0.605 nan 8.190 nan 0.000 0.453 296 K N 1.140 121.455 120.400 -0.142 0.000 2.063 296 K HA -0.248 4.072 4.320 -0.000 0.000 0.208 296 K C 2.123 178.652 176.600 -0.119 0.000 1.048 296 K CA 1.970 58.178 56.287 -0.132 0.000 0.928 296 K CB -0.298 32.143 32.500 -0.098 0.000 0.713 296 K HN 0.382 nan 8.250 nan 0.000 0.442 297 K N -0.034 120.307 120.400 -0.098 0.000 2.057 297 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 297 K C 1.769 178.319 176.600 -0.083 0.000 1.049 297 K CA 1.364 57.603 56.287 -0.079 0.000 0.931 297 K CB -0.303 32.156 32.500 -0.068 0.000 0.714 297 K HN 0.048 nan 8.250 nan 0.000 0.440 298 L N 0.353 121.521 121.223 -0.091 0.000 2.042 298 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 298 L C 2.309 179.113 176.870 -0.110 0.000 1.076 298 L CA 1.248 56.037 54.840 -0.084 0.000 0.749 298 L CB -0.738 41.277 42.059 -0.074 0.000 0.893 298 L HN 0.068 nan 8.230 nan 0.000 0.432 299 V N -0.843 118.962 119.914 -0.182 0.000 2.307 299 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 299 V C 2.382 178.368 176.094 -0.180 0.000 1.045 299 V CA 1.547 63.681 62.300 -0.278 0.000 1.024 299 V CB -0.512 30.972 31.823 -0.565 0.000 0.651 299 V HN 0.462 nan 8.190 nan 0.000 0.449 300 E N -0.004 120.114 120.200 -0.137 0.000 2.110 300 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 300 E C 2.127 178.693 176.600 -0.057 0.000 0.988 300 E CA 1.708 58.059 56.400 -0.080 0.000 0.804 300 E CB -0.270 29.392 29.700 -0.062 0.000 0.745 300 E HN 0.545 nan 8.360 nan 0.000 0.458 301 T N 1.015 115.534 114.554 -0.059 0.000 3.098 301 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 301 T C 0.437 175.118 174.700 -0.032 0.000 1.145 301 T CA 0.330 62.406 62.100 -0.040 0.000 1.092 301 T CB -0.028 68.816 68.868 -0.039 0.000 0.908 301 T HN -0.115 nan 8.240 nan 0.000 0.526 302 L N 1.094 122.295 121.223 -0.037 0.000 2.439 302 L HA 0.401 4.741 4.340 -0.000 0.000 0.259 302 L C -2.197 174.667 176.870 -0.009 0.000 1.129 302 L CA -2.348 52.480 54.840 -0.019 0.000 0.803 302 L CB 0.100 42.149 42.059 -0.017 0.000 1.161 302 L HN -0.152 nan 8.230 nan 0.000 0.462 303 P HA 0.229 nan 4.420 nan 0.000 0.279 303 P C -2.187 175.121 177.300 0.014 0.000 1.239 303 P CA -1.312 61.791 63.100 0.004 0.000 0.789 303 P CB 0.361 32.063 31.700 0.004 0.000 0.933 304 P HA -0.238 nan 4.420 nan 0.000 0.218 304 P C 1.203 178.520 177.300 0.028 0.000 1.146 304 P CA 1.645 64.761 63.100 0.025 0.000 0.820 304 P CB -0.114 31.598 31.700 0.020 0.000 0.778 305 Q N -0.812 118.999 119.800 0.018 0.000 2.084 305 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 305 Q C 1.964 177.975 176.000 0.018 0.000 0.978 305 Q CA 1.177 56.988 55.803 0.013 0.000 0.844 305 Q CB -0.662 28.079 28.738 0.005 0.000 0.898 305 Q HN 0.315 nan 8.270 nan 0.000 0.426 306 L N 0.261 121.500 121.223 0.025 0.000 2.509 306 L HA 0.055 4.395 4.340 -0.000 0.000 0.222 306 L C 2.157 179.074 176.870 0.077 0.000 1.123 306 L CA 0.549 55.411 54.840 0.036 0.000 0.856 306 L CB -0.066 42.010 42.059 0.029 0.000 0.985 306 L HN 0.260 nan 8.230 nan 0.000 0.456 307 R N -1.795 118.761 120.500 0.094 0.000 2.419 307 R HA 0.258 4.598 4.340 -0.000 0.000 0.235 307 R C -0.432 175.979 176.300 0.185 0.000 0.899 307 R CA -0.269 55.943 56.100 0.188 0.000 1.048 307 R CB 0.612 30.994 30.300 0.136 0.000 1.182 307 R HN -0.061 nan 8.270 nan 0.000 0.544 308 E N 0.000 120.259 120.200 0.098 0.000 2.725 308 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 308 E CA 0.000 56.443 56.400 0.072 0.000 0.976 308 E CB 0.000 29.746 29.700 0.076 0.000 0.812 308 E HN 0.000 nan 8.360 nan 0.000 0.440