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 3bgt_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQQEVRQRAF AXPLTSPAFP PGPYRFVNRE YXIITYRTDP AAIEAVLPEP DATA SEQUENCE LQXAEPVVRY EFIRXPDSTG FGDYSESGQV IPVTFRGERG SYTLAXFLDD DATA SEQUENCE QPPLAGGREL WGFPKKAGKP RLEVHQDTLV GSLDFGPVRI ATGTXGYKYE DATA SEQUENCE ALDRSALLAS LAEPNFLLKI IPHVDGSPRI CELVRYHTTD VAIKGAWSAP DATA SEQUENCE GSLELHPHAL APVAALPVLE VLSARHFVCD LTLDLGTVVF DYL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.602 176.600 0.004 0.000 0.988 2 K CA 0.000 56.289 56.287 0.003 0.000 0.838 2 K CB 0.000 32.501 32.500 0.002 0.000 1.064 3 Q N 0.517 120.319 119.800 0.004 0.000 2.156 3 Q HA -0.289 4.051 4.340 0.000 0.000 0.211 3 Q C 1.366 177.369 176.000 0.006 0.000 0.995 3 Q CA 1.689 57.495 55.803 0.005 0.000 0.877 3 Q CB -0.141 28.600 28.738 0.005 0.000 0.920 3 Q HN 0.361 nan 8.270 nan 0.000 0.416 4 Q N 0.150 119.954 119.800 0.005 0.000 2.269 4 Q HA -0.088 4.252 4.340 0.000 0.000 0.201 4 Q C 1.691 177.695 176.000 0.006 0.000 0.946 4 Q CA 0.723 56.530 55.803 0.006 0.000 0.877 4 Q CB 0.147 28.888 28.738 0.005 0.000 0.963 4 Q HN 0.469 nan 8.270 nan 0.000 0.472 5 E N -0.119 120.084 120.200 0.005 0.000 2.110 5 E HA -0.127 4.223 4.350 0.000 0.000 0.193 5 E C 1.891 178.495 176.600 0.008 0.000 0.988 5 E CA 0.906 57.309 56.400 0.005 0.000 0.804 5 E CB 0.329 30.031 29.700 0.003 0.000 0.745 5 E HN 0.063 nan 8.360 nan 0.000 0.458 6 V N 0.935 120.854 119.914 0.008 0.000 2.270 6 V HA -0.235 3.885 4.120 0.000 0.000 0.245 6 V C 2.495 178.597 176.094 0.014 0.000 1.043 6 V CA 2.019 64.325 62.300 0.010 0.000 1.014 6 V CB -0.590 31.238 31.823 0.008 0.000 0.645 6 V HN 0.218 nan 8.190 nan 0.000 0.447 7 R N 0.430 120.938 120.500 0.013 0.000 2.159 7 R HA -0.188 4.152 4.340 0.000 0.000 0.237 7 R C 2.187 178.500 176.300 0.021 0.000 1.131 7 R CA 1.873 57.983 56.100 0.016 0.000 0.982 7 R CB -0.541 29.766 30.300 0.013 0.000 0.868 7 R HN 0.644 nan 8.270 nan 0.000 0.453 8 Q N -0.816 118.994 119.800 0.018 0.000 2.250 8 Q HA 0.022 4.362 4.340 0.000 0.000 0.200 8 Q C 1.492 177.505 176.000 0.022 0.000 0.941 8 Q CA 0.474 56.288 55.803 0.017 0.000 0.872 8 Q CB 0.216 28.960 28.738 0.010 0.000 0.965 8 Q HN 0.190 nan 8.270 nan 0.000 0.480 9 R N 0.215 120.728 120.500 0.022 0.000 2.210 9 R HA 0.211 4.551 4.340 0.000 0.000 0.203 9 R C 0.186 176.521 176.300 0.058 0.000 1.010 9 R CA 0.476 56.592 56.100 0.028 0.000 1.008 9 R CB -0.053 30.257 30.300 0.016 0.000 0.923 9 R HN 0.127 nan 8.270 nan 0.000 0.469 10 A N 0.935 123.788 122.820 0.055 0.000 2.537 10 A HA 0.021 4.341 4.320 0.000 0.000 0.260 10 A C 0.453 178.114 177.584 0.129 0.000 1.082 10 A CA 0.332 52.406 52.037 0.062 0.000 0.765 10 A CB -0.281 18.738 19.000 0.031 0.000 1.019 10 A HN 0.420 nan 8.150 nan 0.000 0.507 11 F N 2.434 122.355 119.950 -0.049 0.000 2.212 11 F HA 0.592 5.119 4.527 -0.000 0.000 0.262 11 F C 0.709 176.457 175.800 -0.086 0.000 0.906 11 F CA 0.752 58.718 58.000 -0.055 0.000 1.127 11 F CB 0.098 39.059 39.000 -0.065 0.000 1.178 11 F HN 0.732 nan 8.300 nan 0.000 0.779 15 L N 1.555 122.773 121.223 -0.009 0.000 2.011 15 L HA -0.257 4.083 4.340 0.000 0.000 0.225 15 L C 1.828 178.702 176.870 0.007 0.000 1.084 15 L CA 3.188 58.028 54.840 0.001 0.000 0.791 15 L CB -1.015 41.045 42.059 0.002 0.000 0.898 15 L HN 0.764 nan 8.230 nan 0.000 0.440 16 T N -4.593 109.963 114.554 0.004 0.000 3.113 16 T HA 0.055 4.405 4.350 0.000 0.000 0.256 16 T C 1.072 175.774 174.700 0.004 0.000 1.131 16 T CA 0.632 62.734 62.100 0.004 0.000 1.074 16 T CB -0.263 68.607 68.868 0.003 0.000 0.944 16 T HN 0.371 nan 8.240 nan 0.000 0.516 17 S N 1.941 117.643 115.700 0.005 0.000 2.605 17 S HA 0.421 4.891 4.470 0.000 0.000 0.142 17 S C -3.090 171.514 174.600 0.007 0.000 1.452 17 S CA -1.127 57.078 58.200 0.008 0.000 1.240 17 S CB 0.186 63.392 63.200 0.010 0.000 1.538 17 S HN 0.080 nan 8.310 nan 0.000 0.394 18 P HA 0.154 nan 4.420 nan 0.000 0.265 18 P C 0.778 178.061 177.300 -0.028 0.000 1.187 18 P CA 0.093 63.172 63.100 -0.036 0.000 0.766 18 P CB 0.562 32.266 31.700 0.006 0.000 0.820 19 A N 3.258 126.044 122.820 -0.056 0.000 2.125 19 A HA 0.043 4.363 4.320 0.000 0.000 0.219 19 A C 0.585 178.328 177.584 0.266 0.000 1.156 19 A CA 1.224 53.319 52.037 0.098 0.000 0.671 19 A CB -1.096 18.003 19.000 0.164 0.000 0.794 19 A HN 0.626 nan 8.150 nan 0.000 0.459 20 F N -3.561 116.526 119.950 0.227 0.000 2.654 20 F HA 0.775 5.302 4.527 0.000 0.000 0.308 20 F C -3.374 172.681 175.800 0.425 0.000 1.108 20 F CA -2.912 55.291 58.000 0.339 0.000 0.957 20 F CB 1.289 40.558 39.000 0.449 0.000 1.309 20 F HN -0.198 nan 8.300 nan 0.000 0.446 21 P HA 0.460 nan 4.420 nan 0.000 0.285 21 P C -2.989 174.441 177.300 0.217 0.000 1.285 21 P CA -2.143 61.080 63.100 0.206 0.000 0.854 21 P CB 1.681 33.408 31.700 0.044 0.000 1.180 22 P HA 0.084 nan 4.420 nan 0.000 0.269 22 P C 0.677 177.689 177.300 -0.480 0.000 1.215 22 P CA 0.391 63.204 63.100 -0.478 0.000 0.780 22 P CB 0.106 31.353 31.700 -0.754 0.000 0.898 23 G N 1.928 110.271 108.800 -0.762 0.000 2.546 23 G HA2 0.363 4.323 3.960 0.000 0.000 0.239 23 G HA3 0.363 4.323 3.960 0.000 0.000 0.239 23 G C -2.020 172.591 174.900 -0.481 0.000 1.476 23 G CA -0.716 43.733 45.100 -1.085 0.000 1.064 23 G HN 0.435 nan 8.290 nan 0.000 0.561 24 P HA 0.184 nan 4.420 nan 0.000 0.271 24 P C -1.382 175.654 177.300 -0.439 0.000 1.218 24 P CA 0.034 62.929 63.100 -0.340 0.000 0.780 24 P CB 0.340 31.966 31.700 -0.124 0.000 0.901 25 Y N 1.256 121.633 120.300 0.128 0.000 2.627 25 Y HA 0.372 4.922 4.550 0.000 0.000 0.347 25 Y C 1.184 177.139 175.900 0.092 0.000 1.099 25 Y CA -0.706 57.455 58.100 0.102 0.000 1.408 25 Y CB 0.136 38.770 38.460 0.291 0.000 1.247 25 Y HN 0.192 nan 8.280 nan 0.000 0.506 26 R N 2.810 123.303 120.500 -0.012 0.000 2.407 26 R HA 0.563 4.903 4.340 0.000 0.000 0.303 26 R C -1.902 174.288 176.300 -0.184 0.000 0.981 26 R CA -1.113 55.004 56.100 0.029 0.000 0.905 26 R CB 0.394 30.695 30.300 0.002 0.000 1.099 26 R HN 0.424 nan 8.270 nan 0.000 0.459 27 F N 3.638 123.665 119.950 0.128 0.000 2.467 27 F HA 0.461 4.988 4.527 0.000 0.000 0.336 27 F C -0.379 175.472 175.800 0.085 0.000 1.123 27 F CA -0.892 57.170 58.000 0.104 0.000 0.964 27 F CB 2.027 41.085 39.000 0.096 0.000 1.136 27 F HN 0.091 nan 8.300 nan 0.000 0.447 28 V N 3.764 123.785 119.914 0.178 0.000 2.435 28 V HA 0.295 4.415 4.120 0.000 0.000 0.290 28 V C -0.063 176.114 176.094 0.138 0.000 1.030 28 V CA -1.082 61.300 62.300 0.138 0.000 0.881 28 V CB 1.436 33.308 31.823 0.081 0.000 0.983 28 V HN 0.864 nan 8.190 nan 0.000 0.445 29 N N 2.590 121.372 118.700 0.135 0.000 2.735 29 N HA -0.175 4.565 4.740 0.000 0.000 0.248 29 N C 0.356 175.935 175.510 0.115 0.000 1.083 29 N CA 0.638 53.761 53.050 0.123 0.000 0.703 29 N CB -0.717 37.827 38.487 0.096 0.000 1.005 29 N HN 0.693 nan 8.380 nan 0.000 0.550 30 R N 0.917 121.502 120.500 0.142 0.000 2.504 30 R HA -0.009 4.331 4.340 0.000 0.000 0.291 30 R C 0.546 176.898 176.300 0.086 0.000 0.974 30 R CA 0.703 56.843 56.100 0.068 0.000 1.077 30 R CB 0.393 30.770 30.300 0.129 0.000 0.926 30 R HN 0.289 nan 8.270 nan 0.000 0.407 31 E N 3.358 123.537 120.200 -0.035 0.000 2.191 31 E HA 0.205 4.555 4.350 0.000 0.000 0.263 31 E C -1.255 175.286 176.600 -0.099 0.000 0.881 31 E CA -0.558 55.866 56.400 0.040 0.000 0.757 31 E CB 0.738 30.501 29.700 0.105 0.000 1.147 31 E HN 0.348 nan 8.360 nan 0.000 0.414 35 I N 4.522 125.261 120.570 0.281 0.000 2.339 35 I HA 0.363 4.533 4.170 0.000 0.000 0.290 35 I C 0.318 176.597 176.117 0.269 0.000 0.994 35 I CA -0.309 61.152 61.300 0.269 0.000 1.191 35 I CB 1.512 39.694 38.000 0.304 0.000 1.343 35 I HN 0.476 nan 8.210 nan 0.000 0.458 36 T N 7.736 122.406 114.554 0.193 0.000 2.767 36 T HA 0.558 4.908 4.350 0.000 0.000 0.284 36 T C -0.521 174.277 174.700 0.164 0.000 0.973 36 T CA -0.249 61.919 62.100 0.113 0.000 0.996 36 T CB 0.576 69.480 68.868 0.060 0.000 0.927 36 T HN 0.442 nan 8.240 nan 0.000 0.456 37 Y N 0.810 121.151 120.300 0.069 0.000 2.545 37 Y HA 0.723 5.273 4.550 0.000 0.000 0.348 37 Y C -0.230 175.696 175.900 0.042 0.000 1.002 37 Y CA -1.797 56.333 58.100 0.049 0.000 1.039 37 Y CB 1.165 39.649 38.460 0.041 0.000 1.271 37 Y HN 0.502 nan 8.280 nan 0.000 0.467 38 R N 1.832 122.443 120.500 0.186 0.000 2.390 38 R HA 0.549 4.889 4.340 0.000 0.000 0.291 38 R C -0.764 175.663 176.300 0.213 0.000 1.070 38 R CA 0.105 56.272 56.100 0.111 0.000 1.014 38 R CB 1.004 31.357 30.300 0.090 0.000 1.007 38 R HN 1.022 nan 8.270 nan 0.000 0.466 39 T N 1.082 115.710 114.554 0.124 0.000 2.831 39 T HA 0.120 4.470 4.350 0.000 0.000 0.287 39 T C -1.402 173.349 174.700 0.086 0.000 1.070 39 T CA -0.715 61.482 62.100 0.161 0.000 1.010 39 T CB 1.277 70.260 68.868 0.192 0.000 1.264 39 T HN 0.692 nan 8.240 nan 0.000 0.532 40 D N 1.316 121.764 120.400 0.080 0.000 2.401 40 D HA 0.244 4.884 4.640 0.000 0.000 0.254 40 D C -1.559 174.765 176.300 0.039 0.000 1.192 40 D CA -1.751 52.280 54.000 0.050 0.000 0.885 40 D CB 1.478 42.305 40.800 0.044 0.000 1.147 40 D HN 0.117 nan 8.370 nan 0.000 0.478 41 P HA -0.100 nan 4.420 nan 0.000 0.216 41 P C 0.924 178.233 177.300 0.016 0.000 1.150 41 P CA 1.358 64.468 63.100 0.018 0.000 0.837 41 P CB 0.079 31.786 31.700 0.012 0.000 0.786 42 A N -0.115 122.715 122.820 0.017 0.000 2.070 42 A HA -0.056 4.264 4.320 0.000 0.000 0.220 42 A C 2.253 179.849 177.584 0.020 0.000 1.159 42 A CA 1.832 53.878 52.037 0.014 0.000 0.656 42 A CB -1.393 17.615 19.000 0.013 0.000 0.800 42 A HN 0.220 nan 8.150 nan 0.000 0.453 43 A N -0.375 122.463 122.820 0.030 0.000 1.970 43 A HA 0.113 4.433 4.320 0.000 0.000 0.216 43 A C 2.032 179.642 177.584 0.043 0.000 1.170 43 A CA 1.131 53.193 52.037 0.040 0.000 0.645 43 A CB -0.389 18.645 19.000 0.056 0.000 0.816 43 A HN 0.467 nan 8.150 nan 0.000 0.447 44 I N -0.502 120.090 120.570 0.037 0.000 2.233 44 I HA -0.197 3.973 4.170 0.000 0.000 0.243 44 I C 2.398 178.525 176.117 0.017 0.000 1.093 44 I CA 1.225 62.546 61.300 0.034 0.000 1.380 44 I CB -0.360 37.654 38.000 0.023 0.000 1.067 44 I HN 0.367 nan 8.210 nan 0.000 0.413 45 E N 0.948 121.152 120.200 0.005 0.000 2.160 45 E HA -0.246 4.104 4.350 0.000 0.000 0.195 45 E C 2.206 178.801 176.600 -0.009 0.000 0.991 45 E CA 1.280 57.674 56.400 -0.010 0.000 0.810 45 E CB -0.178 29.515 29.700 -0.010 0.000 0.742 45 E HN 0.518 nan 8.360 nan 0.000 0.466 46 A N 0.801 123.624 122.820 0.005 0.000 2.121 46 A HA -0.089 4.231 4.320 0.000 0.000 0.218 46 A C 2.217 179.807 177.584 0.010 0.000 1.154 46 A CA 1.371 53.411 52.037 0.006 0.000 0.679 46 A CB -0.133 18.875 19.000 0.014 0.000 0.795 46 A HN 0.244 nan 8.150 nan 0.000 0.458 47 V N -4.468 115.458 119.914 0.020 0.000 3.604 47 V HA 0.419 4.539 4.120 0.000 0.000 0.277 47 V C 0.325 176.437 176.094 0.030 0.000 1.399 47 V CA -0.368 61.960 62.300 0.046 0.000 1.034 47 V CB -0.250 31.627 31.823 0.090 0.000 0.824 47 V HN 0.155 nan 8.190 nan 0.000 0.439 48 L N 4.679 125.875 121.223 -0.044 0.000 2.261 48 L HA 0.629 4.969 4.340 0.000 0.000 0.289 48 L C -2.169 174.559 176.870 -0.237 0.000 1.059 48 L CA -2.168 52.556 54.840 -0.194 0.000 0.816 48 L CB 0.731 42.700 42.059 -0.149 0.000 1.191 48 L HN 0.172 nan 8.230 nan 0.000 0.431 49 P HA 0.137 nan 4.420 nan 0.000 0.276 49 P C -0.625 176.544 177.300 -0.218 0.000 1.243 49 P CA -0.333 62.627 63.100 -0.232 0.000 0.768 49 P CB 0.643 32.206 31.700 -0.227 0.000 0.856 50 E N 4.346 124.463 120.200 -0.138 0.000 2.418 50 E HA 0.023 4.373 4.350 0.000 0.000 0.261 50 E C -1.370 175.108 176.600 -0.205 0.000 1.070 50 E CA -1.291 55.014 56.400 -0.159 0.000 0.931 50 E CB 0.301 29.937 29.700 -0.107 0.000 0.954 50 E HN 0.421 nan 8.360 nan 0.000 0.439 51 P HA 0.049 nan 4.420 nan 0.000 0.255 51 P C -0.109 177.069 177.300 -0.204 0.000 1.301 51 P CA 0.264 63.162 63.100 -0.337 0.000 0.817 51 P CB 0.138 31.580 31.700 -0.429 0.000 1.259 52 L N -0.022 121.001 121.223 -0.333 0.000 2.483 52 L HA 0.045 4.385 4.340 0.000 0.000 0.276 52 L C 0.918 177.689 176.870 -0.165 0.000 1.213 52 L CA 0.441 55.107 54.840 -0.289 0.000 0.843 52 L CB -0.139 41.661 42.059 -0.431 0.000 1.107 52 L HN 0.026 nan 8.230 nan 0.000 0.487 56 E N 1.364 121.564 120.200 0.001 0.000 2.696 56 E HA 0.219 4.569 4.350 0.000 0.000 0.270 56 E C -2.273 174.323 176.600 -0.008 0.000 0.958 56 E CA 0.143 56.541 56.400 -0.003 0.000 0.964 56 E CB -0.176 29.521 29.700 -0.004 0.000 0.948 56 E HN 0.351 nan 8.360 nan 0.000 0.472 57 P HA 0.053 nan 4.420 nan 0.000 0.219 57 P C -0.992 176.290 177.300 -0.030 0.000 1.832 57 P CA -0.142 62.952 63.100 -0.010 0.000 1.014 57 P CB -0.120 31.583 31.700 0.005 0.000 1.939 58 V N -0.486 119.392 119.914 -0.060 0.000 3.074 58 V HA 0.769 4.889 4.120 0.000 0.000 0.314 58 V C -0.586 175.377 176.094 -0.218 0.000 1.117 58 V CA -1.197 61.023 62.300 -0.133 0.000 1.014 58 V CB 2.442 34.211 31.823 -0.089 0.000 1.057 58 V HN -0.068 nan 8.190 nan 0.000 0.438 59 V N 1.644 121.285 119.914 -0.456 0.000 2.638 59 V HA 0.538 4.658 4.120 0.000 0.000 0.306 59 V C -0.205 175.670 176.094 -0.365 0.000 1.052 59 V CA -0.803 61.224 62.300 -0.455 0.000 0.885 59 V CB 2.071 33.496 31.823 -0.664 0.000 0.999 59 V HN 0.965 nan 8.190 nan 0.000 0.424 60 R N 3.487 123.904 120.500 -0.138 0.000 2.272 60 R HA 0.337 4.677 4.340 0.000 0.000 0.334 60 R C -1.097 175.210 176.300 0.011 0.000 1.117 60 R CA -0.313 55.770 56.100 -0.029 0.000 0.966 60 R CB 0.277 30.580 30.300 0.004 0.000 1.049 60 R HN 0.666 nan 8.270 nan 0.000 0.477 61 Y N 3.262 123.592 120.300 0.050 0.000 2.313 61 Y HA 0.104 4.654 4.550 0.000 0.000 0.332 61 Y C 0.111 175.984 175.900 -0.044 0.000 1.071 61 Y CA -0.520 57.600 58.100 0.033 0.000 1.169 61 Y CB 0.957 39.508 38.460 0.152 0.000 1.192 61 Y HN 0.578 nan 8.280 nan 0.000 0.487 62 E N 4.678 124.572 120.200 -0.510 0.000 2.288 62 E HA 0.515 4.865 4.350 0.000 0.000 0.268 62 E C -2.055 174.235 176.600 -0.517 0.000 0.885 62 E CA -0.871 55.362 56.400 -0.278 0.000 0.767 62 E CB 1.998 31.630 29.700 -0.113 0.000 1.220 62 E HN 0.449 nan 8.360 nan 0.000 0.427 63 F N 2.176 122.128 119.950 0.003 0.000 2.536 63 F HA 0.431 4.958 4.527 0.000 0.000 0.322 63 F C -0.611 175.101 175.800 -0.147 0.000 1.144 63 F CA -1.010 56.974 58.000 -0.026 0.000 0.924 63 F CB 1.563 40.587 39.000 0.039 0.000 1.181 63 F HN 0.335 nan 8.300 nan 0.000 0.438 64 I N 3.403 123.913 120.570 -0.101 0.000 2.465 64 I HA 0.514 4.684 4.170 0.000 0.000 0.291 64 I C -0.025 175.937 176.117 -0.258 0.000 1.014 64 I CA -0.881 60.206 61.300 -0.356 0.000 1.093 64 I CB 1.593 39.198 38.000 -0.658 0.000 1.267 64 I HN 0.586 nan 8.210 nan 0.000 0.431 68 D N 0.909 121.340 120.400 0.051 0.000 2.478 68 D HA 0.500 5.140 4.640 0.000 0.000 0.240 68 D C -1.484 174.811 176.300 -0.009 0.000 1.364 68 D CA -0.114 53.910 54.000 0.040 0.000 0.987 68 D CB 1.206 42.029 40.800 0.038 0.000 1.328 68 D HN -0.055 nan 8.370 nan 0.000 0.584 69 S N 1.906 117.572 115.700 -0.056 0.000 2.750 69 S HA 0.310 4.780 4.470 0.000 0.000 0.276 69 S C -0.288 174.195 174.600 -0.195 0.000 1.165 69 S CA -0.918 57.109 58.200 -0.288 0.000 1.047 69 S CB 1.249 64.418 63.200 -0.053 0.000 1.056 69 S HN 0.501 nan 8.310 nan 0.000 0.481 70 T N 0.381 114.763 114.554 -0.287 0.000 2.871 70 T HA 0.434 4.784 4.350 0.000 0.000 0.296 70 T C 1.541 176.044 174.700 -0.328 0.000 0.998 70 T CA 0.668 62.625 62.100 -0.238 0.000 1.162 70 T CB 0.273 69.007 68.868 -0.224 0.000 0.947 70 T HN 1.583 nan 8.240 nan 0.000 0.536 71 G N 2.557 111.222 108.800 -0.226 0.000 2.304 71 G HA2 -0.293 3.667 3.960 0.000 0.000 0.252 71 G HA3 -0.293 3.667 3.960 0.000 0.000 0.252 71 G C 0.442 175.298 174.900 -0.072 0.000 1.014 71 G CA 0.477 45.439 45.100 -0.230 0.000 0.619 71 G HN 0.667 nan 8.290 nan 0.000 0.525 72 F N 0.541 120.556 119.950 0.109 0.000 2.592 72 F HA 0.508 5.035 4.527 0.000 0.000 0.280 72 F C 2.021 177.880 175.800 0.098 0.000 1.083 72 F CA 1.234 59.289 58.000 0.092 0.000 1.365 72 F CB -0.109 38.963 39.000 0.120 0.000 1.100 72 F HN 1.107 nan 8.300 nan 0.000 0.633 73 G N 0.047 109.024 108.800 0.294 0.000 2.501 73 G HA2 -0.135 3.825 3.960 0.000 0.000 0.213 73 G HA3 -0.135 3.825 3.960 0.000 0.000 0.213 73 G C -1.408 173.658 174.900 0.277 0.000 1.158 73 G CA -0.217 45.019 45.100 0.226 0.000 1.079 73 G HN 0.192 nan 8.290 nan 0.000 0.586 74 D N 0.684 121.238 120.400 0.256 0.000 2.471 74 D HA 0.643 5.283 4.640 0.000 0.000 0.245 74 D C -0.346 176.121 176.300 0.278 0.000 1.116 74 D CA -0.243 53.879 54.000 0.204 0.000 0.853 74 D CB 0.673 41.542 40.800 0.115 0.000 1.123 74 D HN 0.847 nan 8.370 nan 0.000 0.540 75 Y N -0.070 120.266 120.300 0.059 0.000 2.744 75 Y HA 0.742 5.292 4.550 0.000 0.000 0.330 75 Y C -1.318 174.588 175.900 0.009 0.000 1.263 75 Y CA -0.991 57.126 58.100 0.028 0.000 1.065 75 Y CB 0.892 39.358 38.460 0.009 0.000 1.306 75 Y HN 0.097 nan 8.280 nan 0.000 0.459 76 S N -0.001 115.759 115.700 0.100 0.000 2.627 76 S HA 0.623 5.093 4.470 0.000 0.000 0.283 76 S C -1.700 172.942 174.600 0.069 0.000 1.127 76 S CA -0.913 57.275 58.200 -0.020 0.000 0.863 76 S CB 2.339 65.553 63.200 0.023 0.000 1.121 76 S HN 0.725 nan 8.310 nan 0.000 0.479 77 E N 0.080 120.269 120.200 -0.019 0.000 2.390 77 E HA 0.656 5.006 4.350 0.000 0.000 0.277 77 E C -1.678 174.902 176.600 -0.034 0.000 0.939 77 E CA -0.413 55.974 56.400 -0.021 0.000 0.769 77 E CB 1.972 31.596 29.700 -0.127 0.000 1.251 77 E HN 0.470 nan 8.360 nan 0.000 0.450 78 S N 1.458 117.148 115.700 -0.018 0.000 2.546 78 S HA 0.936 5.406 4.470 0.000 0.000 0.274 78 S C -1.051 173.448 174.600 -0.167 0.000 1.121 78 S CA 0.184 58.291 58.200 -0.156 0.000 0.887 78 S CB 1.666 64.839 63.200 -0.045 0.000 1.094 78 S HN 0.791 nan 8.310 nan 0.000 0.474 79 G N 1.575 110.054 108.800 -0.534 0.000 2.523 79 G HA2 0.499 4.459 3.960 0.000 0.000 0.291 79 G HA3 0.499 4.459 3.960 0.000 0.000 0.291 79 G C -2.248 172.230 174.900 -0.704 0.000 1.450 79 G CA -0.557 44.291 45.100 -0.421 0.000 0.790 79 G HN 0.649 nan 8.290 nan 0.000 0.496 80 Q N -0.227 119.371 119.800 -0.337 0.000 2.333 80 Q HA 0.610 4.950 4.340 0.000 0.000 0.268 80 Q C -0.974 174.947 176.000 -0.131 0.000 1.007 80 Q CA -0.639 55.044 55.803 -0.200 0.000 0.810 80 Q CB 2.629 31.380 28.738 0.022 0.000 1.264 80 Q HN 0.373 nan 8.270 nan 0.000 0.452 81 V N 4.435 124.285 119.914 -0.107 0.000 2.628 81 V HA 0.556 4.676 4.120 0.000 0.000 0.306 81 V C -0.403 175.674 176.094 -0.028 0.000 1.045 81 V CA -0.681 61.580 62.300 -0.065 0.000 0.905 81 V CB 1.972 33.768 31.823 -0.045 0.000 0.997 81 V HN 0.665 nan 8.190 nan 0.000 0.436 82 I N 6.111 126.698 120.570 0.027 0.000 2.406 82 I HA 0.417 4.587 4.170 0.000 0.000 0.290 82 I C -2.358 173.803 176.117 0.073 0.000 0.999 82 I CA -2.148 59.182 61.300 0.050 0.000 1.124 82 I CB 2.661 40.728 38.000 0.112 0.000 1.289 82 I HN 0.426 nan 8.210 nan 0.000 0.441 83 P HA 0.125 nan 4.420 nan 0.000 0.271 83 P C -0.742 176.599 177.300 0.068 0.000 1.216 83 P CA 0.047 63.177 63.100 0.050 0.000 0.771 83 P CB 1.163 32.876 31.700 0.021 0.000 0.864 84 V N 0.190 120.165 119.914 0.101 0.000 3.167 84 V HA 0.799 4.919 4.120 0.000 0.000 0.310 84 V C -0.537 175.619 176.094 0.103 0.000 1.207 84 V CA -0.748 61.603 62.300 0.086 0.000 1.059 84 V CB 1.881 33.755 31.823 0.084 0.000 1.079 84 V HN 0.445 nan 8.190 nan 0.000 0.446 85 T N 1.863 116.456 114.554 0.066 0.000 2.876 85 T HA 0.714 5.064 4.350 0.000 0.000 0.289 85 T C -1.399 173.350 174.700 0.081 0.000 1.014 85 T CA -0.025 62.125 62.100 0.083 0.000 0.986 85 T CB 1.378 70.268 68.868 0.036 0.000 1.021 85 T HN 0.841 nan 8.240 nan 0.000 0.458 86 F N 2.929 122.809 119.950 -0.118 0.000 2.617 86 F HA 0.442 4.969 4.527 -0.000 0.000 0.325 86 F C 0.350 176.088 175.800 -0.104 0.000 1.179 86 F CA -0.933 56.914 58.000 -0.254 0.000 0.965 86 F CB 0.963 39.539 39.000 -0.707 0.000 1.232 86 F HN 0.637 nan 8.300 nan 0.000 0.461 87 R N 4.187 124.307 120.500 -0.632 0.000 3.322 87 R HA -0.213 4.127 4.340 0.000 0.000 0.253 87 R C 0.916 177.090 176.300 -0.211 0.000 0.987 87 R CA 0.933 56.738 56.100 -0.492 0.000 0.666 87 R CB -1.899 27.984 30.300 -0.694 0.000 1.072 87 R HN 1.414 nan 8.270 nan 0.000 0.447 88 G N -0.401 108.326 108.800 -0.122 0.000 2.179 88 G HA2 -0.378 3.582 3.960 0.000 0.000 0.260 88 G HA3 -0.378 3.582 3.960 0.000 0.000 0.260 88 G C -0.091 174.807 174.900 -0.003 0.000 0.977 88 G CA 0.514 45.582 45.100 -0.052 0.000 0.641 88 G HN 0.531 nan 8.290 nan 0.000 0.533 89 E N 0.457 120.676 120.200 0.033 0.000 2.145 89 E HA 0.521 4.871 4.350 0.000 0.000 0.270 89 E C 0.856 177.551 176.600 0.157 0.000 0.906 89 E CA -1.174 55.290 56.400 0.106 0.000 0.761 89 E CB 0.577 30.381 29.700 0.173 0.000 1.116 89 E HN 0.523 nan 8.360 nan 0.000 0.408 90 R N 2.564 123.132 120.500 0.113 0.000 2.504 90 R HA 0.315 4.655 4.340 0.000 0.000 0.291 90 R C 0.117 176.506 176.300 0.147 0.000 0.974 90 R CA 0.590 56.761 56.100 0.118 0.000 1.077 90 R CB 0.547 30.892 30.300 0.074 0.000 0.926 90 R HN 0.484 nan 8.270 nan 0.000 0.407 91 G N 0.979 109.890 108.800 0.184 0.000 2.664 91 G HA2 0.471 4.431 3.960 0.000 0.000 0.303 91 G HA3 0.471 4.431 3.960 0.000 0.000 0.303 91 G C -1.397 173.577 174.900 0.124 0.000 1.243 91 G CA -0.390 44.778 45.100 0.114 0.000 0.826 91 G HN 0.924 nan 8.290 nan 0.000 0.498 92 S N -1.547 114.199 115.700 0.076 0.000 2.599 92 S HA 0.738 5.208 4.470 0.000 0.000 0.294 92 S C -1.624 173.118 174.600 0.237 0.000 1.094 92 S CA -0.683 57.580 58.200 0.104 0.000 0.931 92 S CB 2.206 65.404 63.200 -0.003 0.000 1.093 92 S HN 1.304 nan 8.310 nan 0.000 0.488 93 Y N 1.317 121.663 120.300 0.076 0.000 2.350 93 Y HA 0.527 5.077 4.550 0.000 0.000 0.338 93 Y C -0.542 175.385 175.900 0.045 0.000 0.961 93 Y CA -0.562 57.585 58.100 0.078 0.000 1.100 93 Y CB 1.745 40.236 38.460 0.052 0.000 1.179 93 Y HN 0.813 nan 8.280 nan 0.000 0.454 94 T N 8.269 122.545 114.554 -0.464 0.000 2.723 94 T HA 0.139 4.489 4.350 0.000 0.000 0.297 94 T C 0.859 175.109 174.700 -0.751 0.000 0.925 94 T CA -0.316 61.527 62.100 -0.428 0.000 1.030 94 T CB 0.868 69.656 68.868 -0.133 0.000 0.905 94 T HN 0.763 nan 8.240 nan 0.000 0.502 95 L N 3.537 124.477 121.223 -0.472 0.000 2.221 95 L HA 0.594 4.934 4.340 0.000 0.000 0.202 95 L C 0.778 177.538 176.870 -0.183 0.000 1.074 95 L CA 1.098 55.752 54.840 -0.310 0.000 0.795 95 L CB -0.268 41.751 42.059 -0.067 0.000 0.960 95 L HN 0.746 nan 8.230 nan 0.000 0.458 99 L N 1.470 122.748 121.223 0.092 0.000 2.359 99 L HA 0.613 4.953 4.340 0.000 0.000 0.256 99 L C -0.227 176.662 176.870 0.032 0.000 1.026 99 L CA -0.818 54.053 54.840 0.051 0.000 0.828 99 L CB 1.545 43.559 42.059 -0.075 0.000 1.406 99 L HN 0.558 nan 8.230 nan 0.000 0.413 100 D N -1.792 118.640 120.400 0.055 0.000 2.615 100 D HA 0.281 4.921 4.640 0.000 0.000 0.236 100 D C -0.685 175.609 176.300 -0.011 0.000 1.233 100 D CA -0.012 54.003 54.000 0.025 0.000 0.829 100 D CB 0.214 41.048 40.800 0.057 0.000 1.024 100 D HN 0.462 nan 8.370 nan 0.000 0.490 101 D N -0.323 120.014 120.400 -0.105 0.000 2.977 101 D HA 0.102 4.742 4.640 0.000 0.000 0.220 101 D C 0.662 176.828 176.300 -0.222 0.000 1.267 101 D CA -0.449 53.456 54.000 -0.157 0.000 0.884 101 D CB 2.225 42.880 40.800 -0.242 0.000 1.667 101 D HN -0.173 nan 8.370 nan 0.000 0.536 102 Q N 3.450 123.171 119.800 -0.132 0.000 1.965 102 Q HA 0.110 4.450 4.340 0.000 0.000 0.200 102 Q C -1.262 174.666 176.000 -0.119 0.000 0.981 102 Q CA 2.049 57.787 55.803 -0.107 0.000 0.834 102 Q CB -0.868 27.844 28.738 -0.043 0.000 0.900 102 Q HN 0.382 nan 8.270 nan 0.000 0.426 103 P HA -0.172 nan 4.420 nan 0.000 0.216 103 P C -1.660 175.498 177.300 -0.238 0.000 1.157 103 P CA 2.643 65.794 63.100 0.085 0.000 0.880 103 P CB -0.991 30.883 31.700 0.290 0.000 0.791 104 P HA -0.078 nan 4.420 nan 0.000 0.229 104 P C 1.635 178.446 177.300 -0.815 0.000 1.160 104 P CA 1.023 63.265 63.100 -1.430 0.000 0.777 104 P CB -0.202 30.456 31.700 -1.737 0.000 0.814 105 L N -0.430 120.477 121.223 -0.527 0.000 2.084 105 L HA 0.042 4.382 4.340 0.000 0.000 0.202 105 L C 2.536 179.249 176.870 -0.262 0.000 1.074 105 L CA 1.434 56.065 54.840 -0.349 0.000 0.757 105 L CB -0.743 41.170 42.059 -0.243 0.000 0.918 105 L HN -0.104 nan 8.230 nan 0.000 0.444 106 A N -0.028 122.669 122.820 -0.206 0.000 1.877 106 A HA -0.144 4.176 4.320 0.000 0.000 0.216 106 A C 2.260 179.609 177.584 -0.392 0.000 1.186 106 A CA 1.696 53.652 52.037 -0.136 0.000 0.620 106 A CB -1.538 17.497 19.000 0.059 0.000 0.822 106 A HN 0.535 nan 8.150 nan 0.000 0.443 107 G N -0.581 107.739 108.800 -0.800 0.000 2.446 107 G HA2 -0.025 3.935 3.960 0.000 0.000 0.217 107 G HA3 -0.025 3.935 3.960 0.000 0.000 0.217 107 G C 1.597 176.289 174.900 -0.348 0.000 1.168 107 G CA 1.402 45.704 45.100 -1.331 0.000 0.771 107 G HN 0.766 nan 8.290 nan 0.000 0.551 108 G N 0.650 109.328 108.800 -0.203 0.000 2.529 108 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 108 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 108 G C 1.960 177.005 174.900 0.243 0.000 1.177 108 G CA 1.110 46.275 45.100 0.108 0.000 0.773 108 G HN 0.472 nan 8.290 nan 0.000 0.573 109 R N 0.316 120.831 120.500 0.026 0.000 2.070 109 R HA -0.031 4.309 4.340 0.000 0.000 0.233 109 R C 2.640 178.953 176.300 0.023 0.000 1.137 109 R CA 1.653 57.768 56.100 0.024 0.000 0.945 109 R CB -0.354 29.930 30.300 -0.027 0.000 0.845 109 R HN 0.462 nan 8.270 nan 0.000 0.430 110 E N 0.096 120.282 120.200 -0.024 0.000 2.216 110 E HA -0.124 4.226 4.350 0.000 0.000 0.192 110 E C 1.631 178.222 176.600 -0.016 0.000 0.988 110 E CA 0.553 56.956 56.400 0.004 0.000 0.834 110 E CB 0.139 29.886 29.700 0.077 0.000 0.772 110 E HN 0.104 nan 8.360 nan 0.000 0.479 111 L N -0.547 120.646 121.223 -0.051 0.000 2.194 111 L HA 0.084 4.424 4.340 0.000 0.000 0.197 111 L C 1.714 178.476 176.870 -0.180 0.000 1.106 111 L CA 1.212 55.944 54.840 -0.180 0.000 0.785 111 L CB -0.347 41.489 42.059 -0.372 0.000 0.960 111 L HN 0.172 nan 8.230 nan 0.000 0.465 112 W N -0.013 121.242 121.300 -0.076 0.000 2.523 112 W HA 0.251 4.911 4.660 0.000 0.000 0.278 112 W C 1.225 177.610 176.519 -0.222 0.000 1.236 112 W CA 0.973 58.205 57.345 -0.188 0.000 1.306 112 W CB -0.500 28.688 29.460 -0.452 0.000 1.101 112 W HN 0.480 nan 8.180 nan 0.000 0.577 113 G N 0.195 109.044 108.800 0.083 0.000 2.164 113 G HA2 -0.261 3.699 3.960 0.000 0.000 0.212 113 G HA3 -0.261 3.699 3.960 0.000 0.000 0.212 113 G C -0.403 174.456 174.900 -0.069 0.000 1.031 113 G CA -0.705 44.398 45.100 0.005 0.000 0.730 113 G HN -0.002 nan 8.290 nan 0.000 0.501 114 F N 1.048 120.981 119.950 -0.028 0.000 2.484 114 F HA 0.385 4.912 4.527 0.000 0.000 0.360 114 F C -0.817 174.894 175.800 -0.148 0.000 1.101 114 F CA -1.488 56.430 58.000 -0.137 0.000 1.251 114 F CB 0.949 39.803 39.000 -0.243 0.000 1.132 114 F HN -0.033 nan 8.300 nan 0.000 0.570 115 P HA 0.071 nan 4.420 nan 0.000 0.220 115 P C -0.881 176.315 177.300 -0.173 0.000 1.806 115 P CA -0.123 62.928 63.100 -0.083 0.000 0.976 115 P CB -0.182 31.445 31.700 -0.121 0.000 1.952 116 K N 1.414 121.721 120.400 -0.155 0.000 2.174 116 K HA 0.397 4.717 4.320 0.000 0.000 0.275 116 K C 0.503 176.953 176.600 -0.250 0.000 1.015 116 K CA -0.473 55.660 56.287 -0.257 0.000 0.933 116 K CB 1.555 33.917 32.500 -0.230 0.000 1.025 116 K HN 0.127 nan 8.250 nan 0.000 0.463 117 K N 0.392 120.583 120.400 -0.350 0.000 2.349 117 K HA 0.581 4.901 4.320 0.000 0.000 0.243 117 K C -1.065 175.544 176.600 0.014 0.000 1.058 117 K CA -1.040 55.170 56.287 -0.128 0.000 0.871 117 K CB 1.885 34.360 32.500 -0.041 0.000 1.337 117 K HN 0.619 nan 8.250 nan 0.000 0.469 118 A N 0.185 123.069 122.820 0.107 0.000 2.316 118 A HA 0.789 5.109 4.320 0.000 0.000 0.284 118 A C -0.115 177.524 177.584 0.091 0.000 1.115 118 A CA 0.141 52.199 52.037 0.036 0.000 0.812 118 A CB 0.769 19.721 19.000 -0.080 0.000 1.064 118 A HN 0.720 nan 8.150 nan 0.000 0.489 119 G N 0.017 108.854 108.800 0.062 0.000 2.495 119 G HA2 0.505 4.465 3.960 0.000 0.000 0.294 119 G HA3 0.505 4.465 3.960 0.000 0.000 0.294 119 G C -1.659 173.260 174.900 0.031 0.000 1.397 119 G CA -0.787 44.339 45.100 0.042 0.000 0.790 119 G HN 0.542 nan 8.290 nan 0.000 0.486 120 K N 1.812 122.230 120.400 0.030 0.000 2.484 120 K HA 0.522 4.842 4.320 0.000 0.000 0.226 120 K C -2.560 174.091 176.600 0.085 0.000 1.031 120 K CA -1.581 54.732 56.287 0.044 0.000 1.026 120 K CB 1.885 34.394 32.500 0.015 0.000 1.412 120 K HN 0.225 nan 8.250 nan 0.000 0.492 121 P HA 0.400 nan 4.420 nan 0.000 0.284 121 P C -1.023 176.347 177.300 0.116 0.000 1.258 121 P CA -0.801 62.399 63.100 0.166 0.000 0.824 121 P CB 1.234 33.046 31.700 0.187 0.000 1.038 122 R N 0.989 121.554 120.500 0.109 0.000 2.698 122 R HA 0.755 5.095 4.340 0.000 0.000 0.275 122 R C -1.515 174.785 176.300 -0.001 0.000 1.001 122 R CA -0.928 55.199 56.100 0.045 0.000 0.896 122 R CB 1.779 32.097 30.300 0.030 0.000 1.218 122 R HN 0.317 nan 8.270 nan 0.000 0.462 123 L N 1.538 122.754 121.223 -0.012 0.000 2.541 123 L HA 0.457 4.797 4.340 0.000 0.000 0.266 123 L C -1.587 175.260 176.870 -0.038 0.000 0.966 123 L CA 0.082 54.890 54.840 -0.053 0.000 0.871 123 L CB 1.766 43.809 42.059 -0.028 0.000 1.232 123 L HN 0.705 nan 8.230 nan 0.000 0.408 124 E N 3.220 123.399 120.200 -0.034 0.000 2.390 124 E HA 0.560 4.910 4.350 0.000 0.000 0.277 124 E C -1.378 175.177 176.600 -0.074 0.000 0.939 124 E CA -1.075 55.278 56.400 -0.079 0.000 0.769 124 E CB 2.497 32.095 29.700 -0.171 0.000 1.251 124 E HN 0.260 nan 8.360 nan 0.000 0.450 125 V N 1.899 121.742 119.914 -0.118 0.000 2.488 125 V HA 0.171 4.291 4.120 0.000 0.000 0.277 125 V C -0.691 175.249 176.094 -0.257 0.000 1.046 125 V CA -0.333 61.914 62.300 -0.087 0.000 0.986 125 V CB 0.053 31.818 31.823 -0.096 0.000 0.989 125 V HN 0.607 nan 8.190 nan 0.000 0.475 126 H N 4.419 123.447 119.070 -0.070 0.000 2.691 126 H HA 0.527 5.083 4.556 0.000 0.000 0.281 126 H C 0.406 175.687 175.328 -0.078 0.000 1.121 126 H CA -0.380 55.627 56.048 -0.069 0.000 1.254 126 H CB 0.939 30.666 29.762 -0.058 0.000 1.390 126 H HN 0.805 nan 8.280 nan 0.000 0.491 127 Q N 0.733 120.510 119.800 -0.039 0.000 2.095 127 Q HA -0.328 4.012 4.340 0.000 0.000 0.396 127 Q C 1.391 177.334 176.000 -0.097 0.000 0.650 127 Q CA 2.127 57.889 55.803 -0.068 0.000 0.949 127 Q CB -0.933 27.791 28.738 -0.023 0.000 2.635 127 Q HN 0.811 nan 8.270 nan 0.000 0.845 128 D N -0.283 120.094 120.400 -0.040 0.000 2.347 128 D HA 0.056 4.696 4.640 0.000 0.000 0.213 128 D C -0.066 176.265 176.300 0.053 0.000 0.985 128 D CA 1.187 55.182 54.000 -0.010 0.000 0.879 128 D CB -0.019 40.795 40.800 0.024 0.000 0.919 128 D HN 0.306 nan 8.370 nan 0.000 0.526 129 T N 0.929 115.511 114.554 0.048 0.000 2.807 129 T HA 0.424 4.774 4.350 0.000 0.000 0.279 129 T C -0.522 174.225 174.700 0.079 0.000 0.993 129 T CA -0.808 61.329 62.100 0.061 0.000 0.970 129 T CB 2.119 71.000 68.868 0.023 0.000 0.950 129 T HN -0.013 nan 8.240 nan 0.000 0.441 130 L N 4.555 125.814 121.223 0.060 0.000 2.281 130 L HA 0.576 4.916 4.340 0.000 0.000 0.285 130 L C -0.940 175.891 176.870 -0.066 0.000 1.074 130 L CA -0.042 54.792 54.840 -0.011 0.000 0.817 130 L CB 0.444 42.422 42.059 -0.136 0.000 1.168 130 L HN 0.463 nan 8.230 nan 0.000 0.434 131 V N 4.892 124.770 119.914 -0.060 0.000 2.444 131 V HA 0.725 4.845 4.120 0.000 0.000 0.294 131 V C 0.431 176.359 176.094 -0.276 0.000 1.022 131 V CA -0.442 61.771 62.300 -0.146 0.000 0.850 131 V CB 1.410 33.170 31.823 -0.105 0.000 0.992 131 V HN 0.878 nan 8.190 nan 0.000 0.426 132 G N 2.766 111.224 108.800 -0.571 0.000 2.415 132 G HA2 0.719 4.679 3.960 0.000 0.000 0.327 132 G HA3 0.719 4.679 3.960 0.000 0.000 0.327 132 G C -0.445 173.813 174.900 -1.069 0.000 1.182 132 G CA -0.308 44.092 45.100 -1.166 0.000 0.924 132 G HN 0.926 nan 8.290 nan 0.000 0.470 133 S N 0.374 115.755 115.700 -0.532 0.000 2.564 133 S HA 0.750 5.220 4.470 0.000 0.000 0.274 133 S C -1.422 173.328 174.600 0.251 0.000 1.124 133 S CA -0.862 57.295 58.200 -0.072 0.000 0.869 133 S CB 2.102 65.265 63.200 -0.062 0.000 1.105 133 S HN 1.091 nan 8.310 nan 0.000 0.472 134 L N 1.681 123.082 121.223 0.296 0.000 2.441 134 L HA 0.664 5.004 4.340 0.000 0.000 0.270 134 L C -1.819 175.108 176.870 0.095 0.000 0.973 134 L CA -0.141 54.827 54.840 0.213 0.000 0.842 134 L CB 1.673 43.864 42.059 0.219 0.000 1.239 134 L HN 0.791 nan 8.230 nan 0.000 0.406 135 D N 3.832 124.270 120.400 0.065 0.000 2.217 135 D HA 0.354 4.994 4.640 0.000 0.000 0.248 135 D C -1.329 175.005 176.300 0.057 0.000 1.008 135 D CA 0.230 54.259 54.000 0.048 0.000 0.914 135 D CB 2.157 42.974 40.800 0.028 0.000 1.182 135 D HN 0.422 nan 8.370 nan 0.000 0.451 136 F N 1.143 121.018 119.950 -0.125 0.000 2.513 136 F HA 0.413 4.940 4.527 -0.000 0.000 0.358 136 F C 0.872 176.631 175.800 -0.069 0.000 1.118 136 F CA 0.116 58.013 58.000 -0.171 0.000 1.037 136 F CB 0.588 39.332 39.000 -0.426 0.000 1.276 136 F HN 0.602 nan 8.300 nan 0.000 0.446 137 G N 6.541 115.229 108.800 -0.187 0.000 2.566 137 G HA2 -0.304 3.656 3.960 0.000 0.000 0.280 137 G HA3 -0.304 3.656 3.960 0.000 0.000 0.280 137 G C -1.804 173.108 174.900 0.020 0.000 1.225 137 G CA -0.058 45.007 45.100 -0.058 0.000 0.966 137 G HN 0.518 nan 8.290 nan 0.000 0.560 138 P HA 0.259 nan 4.420 nan 0.000 0.245 138 P C 0.169 177.499 177.300 0.050 0.000 1.212 138 P CA 0.583 63.705 63.100 0.037 0.000 0.774 138 P CB 0.091 31.809 31.700 0.031 0.000 0.999 139 V N 1.418 121.394 119.914 0.103 0.000 2.370 139 V HA 0.314 4.434 4.120 0.000 0.000 0.283 139 V C 0.569 176.707 176.094 0.074 0.000 1.023 139 V CA -0.958 61.406 62.300 0.106 0.000 0.857 139 V CB 1.528 33.490 31.823 0.231 0.000 0.985 139 V HN -0.074 nan 8.190 nan 0.000 0.443 140 R N 4.680 125.175 120.500 -0.008 0.000 2.316 140 R HA 0.344 4.684 4.340 0.000 0.000 0.314 140 R C 0.625 176.961 176.300 0.059 0.000 1.069 140 R CA 0.138 56.233 56.100 -0.008 0.000 0.959 140 R CB 0.253 30.504 30.300 -0.081 0.000 0.987 140 R HN 0.804 nan 8.270 nan 0.000 0.446 141 I N 0.414 121.046 120.570 0.103 0.000 4.187 141 I HA 0.522 4.692 4.170 0.000 0.000 0.326 141 I C 0.049 176.211 176.117 0.076 0.000 1.302 141 I CA -0.286 61.079 61.300 0.109 0.000 1.196 141 I CB 0.687 38.658 38.000 -0.048 0.000 1.095 141 I HN 0.442 nan 8.210 nan 0.000 0.411 142 A N 0.941 123.819 122.820 0.097 0.000 2.488 142 A HA 0.763 5.083 4.320 0.000 0.000 0.295 142 A C -0.730 176.951 177.584 0.160 0.000 1.045 142 A CA -0.304 51.755 52.037 0.036 0.000 0.703 142 A CB 1.338 20.258 19.000 -0.134 0.000 1.271 142 A HN 0.150 nan 8.150 nan 0.000 0.400 143 T N 1.316 115.912 114.554 0.070 0.000 2.881 143 T HA 0.691 5.041 4.350 0.000 0.000 0.291 143 T C 0.074 174.748 174.700 -0.044 0.000 0.990 143 T CA -0.070 62.023 62.100 -0.012 0.000 0.976 143 T CB 1.690 70.551 68.868 -0.013 0.000 0.970 143 T HN 1.293 nan 8.240 nan 0.000 0.438 144 G N 1.569 110.269 108.800 -0.166 0.000 2.481 144 G HA2 0.794 4.754 3.960 0.000 0.000 0.315 144 G HA3 0.794 4.754 3.960 0.000 0.000 0.315 144 G C -0.419 174.385 174.900 -0.159 0.000 1.231 144 G CA -0.720 44.332 45.100 -0.079 0.000 0.968 144 G HN 0.853 nan 8.290 nan 0.000 0.482 148 Y N 2.126 122.485 120.300 0.100 0.000 2.556 148 Y HA 0.388 4.938 4.550 0.000 0.000 0.352 148 Y C 1.261 177.239 175.900 0.130 0.000 1.006 148 Y CA 0.166 58.312 58.100 0.077 0.000 1.277 148 Y CB 0.257 38.730 38.460 0.023 0.000 1.136 148 Y HN 0.636 nan 8.280 nan 0.000 0.523 149 K N 4.357 124.607 120.400 -0.251 0.000 3.148 149 K HA -0.342 3.978 4.320 0.000 0.000 0.267 149 K C 0.400 177.068 176.600 0.113 0.000 0.996 149 K CA 0.945 57.011 56.287 -0.369 0.000 0.737 149 K CB -1.682 30.122 32.500 -1.159 0.000 1.308 149 K HN 0.862 nan 8.250 nan 0.000 0.470 150 Y N 0.280 120.609 120.300 0.048 0.000 2.145 150 Y HA -0.170 4.380 4.550 0.000 0.000 0.286 150 Y C 1.090 177.068 175.900 0.130 0.000 1.145 150 Y CA 0.837 58.990 58.100 0.089 0.000 1.148 150 Y CB 0.312 38.824 38.460 0.087 0.000 0.981 150 Y HN 0.305 nan 8.280 nan 0.000 0.507 151 E N -0.950 119.456 120.200 0.343 0.000 2.292 151 E HA 0.484 4.834 4.350 0.000 0.000 0.272 151 E C -1.127 175.642 176.600 0.283 0.000 0.881 151 E CA -0.772 55.783 56.400 0.259 0.000 0.754 151 E CB 1.902 31.716 29.700 0.190 0.000 1.201 151 E HN 0.125 nan 8.360 nan 0.000 0.425 152 A N 3.103 126.041 122.820 0.196 0.000 2.462 152 A HA 0.409 4.729 4.320 0.000 0.000 0.243 152 A C -0.108 177.452 177.584 -0.039 0.000 1.076 152 A CA -0.261 51.790 52.037 0.024 0.000 0.773 152 A CB 0.074 19.071 19.000 -0.005 0.000 1.010 152 A HN 0.609 nan 8.150 nan 0.000 0.493 153 L N 0.531 121.665 121.223 -0.149 0.000 2.332 153 L HA 0.659 4.999 4.340 0.000 0.000 0.269 153 L C -0.254 176.530 176.870 -0.143 0.000 1.016 153 L CA -0.909 53.865 54.840 -0.109 0.000 0.809 153 L CB 1.386 43.391 42.059 -0.091 0.000 1.280 153 L HN 0.613 nan 8.230 nan 0.000 0.447 154 D N 1.244 121.578 120.400 -0.110 0.000 2.382 154 D HA 0.072 4.712 4.640 0.000 0.000 0.259 154 D C 0.861 177.071 176.300 -0.151 0.000 1.224 154 D CA 0.176 54.109 54.000 -0.110 0.000 0.894 154 D CB 0.895 41.645 40.800 -0.082 0.000 1.127 154 D HN 0.502 nan 8.370 nan 0.000 0.487 155 R N 2.580 122.989 120.500 -0.152 0.000 2.200 155 R HA -0.041 4.299 4.340 0.000 0.000 0.208 155 R C 1.861 178.070 176.300 -0.151 0.000 1.033 155 R CA 0.209 56.203 56.100 -0.177 0.000 1.000 155 R CB -0.175 30.029 30.300 -0.161 0.000 0.906 155 R HN 0.386 nan 8.270 nan 0.000 0.462 156 S N 1.039 116.670 115.700 -0.116 0.000 2.355 156 S HA -0.097 4.373 4.470 0.000 0.000 0.222 156 S C 2.052 176.588 174.600 -0.106 0.000 1.031 156 S CA 1.260 59.402 58.200 -0.096 0.000 0.993 156 S CB -0.034 63.123 63.200 -0.072 0.000 0.859 156 S HN 0.426 nan 8.310 nan 0.000 0.453 157 A N 1.206 123.961 122.820 -0.109 0.000 1.940 157 A HA -0.056 4.264 4.320 0.000 0.000 0.219 157 A C 2.109 179.598 177.584 -0.159 0.000 1.176 157 A CA 1.665 53.635 52.037 -0.112 0.000 0.631 157 A CB -0.789 18.153 19.000 -0.097 0.000 0.814 157 A HN 0.544 nan 8.150 nan 0.000 0.446 158 L N -0.420 120.673 121.223 -0.217 0.000 2.056 158 L HA -0.037 4.303 4.340 0.000 0.000 0.207 158 L C 2.198 178.889 176.870 -0.298 0.000 1.078 158 L CA 1.642 56.281 54.840 -0.335 0.000 0.749 158 L CB -0.569 41.218 42.059 -0.453 0.000 0.901 158 L HN 0.369 nan 8.230 nan 0.000 0.433 159 L N -0.548 120.545 121.223 -0.217 0.000 2.201 159 L HA -0.129 4.211 4.340 0.000 0.000 0.212 159 L C 2.598 179.395 176.870 -0.121 0.000 1.105 159 L CA 1.036 55.779 54.840 -0.160 0.000 0.775 159 L CB -0.827 41.162 42.059 -0.117 0.000 0.913 159 L HN 0.368 nan 8.230 nan 0.000 0.440 160 A N -1.200 121.552 122.820 -0.114 0.000 1.929 160 A HA -0.188 4.132 4.320 0.000 0.000 0.216 160 A C 2.528 180.060 177.584 -0.087 0.000 1.176 160 A CA 1.717 53.705 52.037 -0.082 0.000 0.628 160 A CB -0.620 18.338 19.000 -0.070 0.000 0.816 160 A HN 0.314 nan 8.150 nan 0.000 0.444 161 S N -0.222 115.404 115.700 -0.124 0.000 2.359 161 S HA -0.134 4.336 4.470 0.000 0.000 0.224 161 S C 1.770 176.293 174.600 -0.128 0.000 1.035 161 S CA 1.678 59.799 58.200 -0.132 0.000 1.018 161 S CB -0.459 62.629 63.200 -0.187 0.000 0.876 161 S HN 0.489 nan 8.310 nan 0.000 0.448 162 L N 0.716 121.847 121.223 -0.154 0.000 2.465 162 L HA 0.131 4.471 4.340 0.000 0.000 0.224 162 L C 2.412 179.258 176.870 -0.039 0.000 1.145 162 L CA 0.696 55.471 54.840 -0.109 0.000 0.834 162 L CB -0.362 41.619 42.059 -0.131 0.000 0.944 162 L HN 0.364 nan 8.230 nan 0.000 0.451 163 A N 0.036 122.837 122.820 -0.032 0.000 2.132 163 A HA -0.008 4.312 4.320 0.000 0.000 0.213 163 A C 1.021 178.653 177.584 0.081 0.000 1.154 163 A CA -0.142 51.911 52.037 0.027 0.000 0.753 163 A CB -0.282 18.712 19.000 -0.009 0.000 0.826 163 A HN 0.505 nan 8.150 nan 0.000 0.469 164 E N 1.351 121.548 120.200 -0.004 0.000 2.392 164 E HA 0.324 4.674 4.350 0.000 0.000 0.259 164 E C -2.565 173.918 176.600 -0.195 0.000 1.108 164 E CA -1.949 54.431 56.400 -0.033 0.000 0.916 164 E CB 0.167 29.832 29.700 -0.059 0.000 0.989 164 E HN 0.135 nan 8.360 nan 0.000 0.432 165 P HA 0.058 nan 4.420 nan 0.000 0.275 165 P C -1.036 175.685 177.300 -0.965 0.000 1.228 165 P CA -0.281 62.292 63.100 -0.879 0.000 0.786 165 P CB 0.525 31.780 31.700 -0.742 0.000 0.927 166 N N 2.213 120.208 118.700 -1.175 0.000 2.443 166 N HA 0.335 5.075 4.740 0.000 0.000 0.269 166 N C -0.835 174.190 175.510 -0.809 0.000 0.985 166 N CA -0.215 52.252 53.050 -0.971 0.000 0.921 166 N CB 0.851 38.498 38.487 -1.399 0.000 1.195 166 N HN 0.266 nan 8.380 nan 0.000 0.492 167 F N 1.580 121.455 119.950 -0.124 0.000 2.422 167 F HA 0.579 5.106 4.527 -0.000 0.000 0.333 167 F C 0.369 176.223 175.800 0.089 0.000 1.095 167 F CA -0.638 57.358 58.000 -0.007 0.000 1.038 167 F CB 1.302 40.298 39.000 -0.006 0.000 1.156 167 F HN 0.080 nan 8.300 nan 0.000 0.483 168 L N 3.497 124.891 121.223 0.284 0.000 2.445 168 L HA 0.456 4.796 4.340 0.000 0.000 0.262 168 L C -1.395 175.607 176.870 0.221 0.000 0.974 168 L CA -1.091 53.844 54.840 0.158 0.000 0.822 168 L CB 2.288 44.319 42.059 -0.046 0.000 1.339 168 L HN 0.374 nan 8.230 nan 0.000 0.409 169 L N 3.442 124.817 121.223 0.254 0.000 2.268 169 L HA 0.349 4.689 4.340 0.000 0.000 0.289 169 L C 0.011 176.942 176.870 0.103 0.000 1.064 169 L CA -0.008 54.951 54.840 0.197 0.000 0.824 169 L CB 0.517 42.690 42.059 0.190 0.000 1.202 169 L HN 0.494 nan 8.230 nan 0.000 0.433 170 K N 6.153 126.613 120.400 0.099 0.000 2.285 170 K HA 0.475 4.795 4.320 0.000 0.000 0.286 170 K C -1.182 175.449 176.600 0.052 0.000 1.072 170 K CA -0.233 56.091 56.287 0.061 0.000 0.913 170 K CB 0.328 32.863 32.500 0.059 0.000 1.067 170 K HN 0.719 nan 8.250 nan 0.000 0.479 171 I N 6.013 126.600 120.570 0.028 0.000 2.466 171 I HA 0.378 4.548 4.170 0.000 0.000 0.289 171 I C -0.677 175.452 176.117 0.019 0.000 1.026 171 I CA -0.889 60.421 61.300 0.017 0.000 1.078 171 I CB 1.719 39.717 38.000 -0.003 0.000 1.249 171 I HN 0.448 nan 8.210 nan 0.000 0.429 172 I N 7.545 128.131 120.570 0.026 0.000 2.512 172 I HA 0.357 4.527 4.170 0.000 0.000 0.287 172 I C -2.436 173.706 176.117 0.042 0.000 1.069 172 I CA -2.032 59.285 61.300 0.030 0.000 1.056 172 I CB 2.260 40.278 38.000 0.030 0.000 1.229 172 I HN 0.215 nan 8.210 nan 0.000 0.429 173 P HA 0.098 nan 4.420 nan 0.000 0.271 173 P C -0.410 176.955 177.300 0.108 0.000 1.218 173 P CA 0.065 63.202 63.100 0.061 0.000 0.780 173 P CB 0.825 32.547 31.700 0.037 0.000 0.901 174 H N 1.277 120.349 119.070 0.004 0.000 2.597 174 H HA 0.057 4.613 4.556 0.000 0.000 0.370 174 H C 1.417 176.747 175.328 0.003 0.000 1.281 174 H CA -0.145 55.906 56.048 0.004 0.000 1.422 174 H CB 0.617 30.381 29.762 0.004 0.000 1.524 174 H HN 0.154 nan 8.280 nan 0.000 0.607 175 V N 0.118 119.699 119.914 -0.555 0.000 2.660 175 V HA -0.213 3.907 4.120 0.000 0.000 0.257 175 V C 1.188 177.139 176.094 -0.237 0.000 1.088 175 V CA 2.170 64.245 62.300 -0.375 0.000 1.106 175 V CB -0.650 30.929 31.823 -0.407 0.000 0.686 175 V HN 0.860 nan 8.190 nan 0.000 0.481 176 D N -0.199 120.072 120.400 -0.214 0.000 2.349 176 D HA 0.300 4.940 4.640 0.000 0.000 0.214 176 D C 1.650 177.948 176.300 -0.003 0.000 1.063 176 D CA 0.714 54.678 54.000 -0.061 0.000 0.847 176 D CB 0.298 41.101 40.800 0.005 0.000 0.933 176 D HN 0.869 nan 8.370 nan 0.000 0.513 177 G N 0.165 108.970 108.800 0.009 0.000 2.213 177 G HA2 -0.262 3.698 3.960 0.000 0.000 0.236 177 G HA3 -0.262 3.698 3.960 0.000 0.000 0.236 177 G C 0.402 175.329 174.900 0.045 0.000 0.991 177 G CA 0.276 45.390 45.100 0.023 0.000 0.629 177 G HN 0.818 nan 8.290 nan 0.000 0.517 178 S N 0.831 116.576 115.700 0.075 0.000 2.601 178 S HA 0.693 5.163 4.470 0.000 0.000 0.271 178 S C -2.371 172.277 174.600 0.079 0.000 1.305 178 S CA -1.240 57.002 58.200 0.069 0.000 1.022 178 S CB 2.016 65.261 63.200 0.074 0.000 0.940 178 S HN 0.158 nan 8.310 nan 0.000 0.525 179 P HA 0.335 nan 4.420 nan 0.000 0.271 179 P C 0.090 177.411 177.300 0.035 0.000 1.216 179 P CA -0.356 62.768 63.100 0.040 0.000 0.771 179 P CB 0.659 32.371 31.700 0.019 0.000 0.864 180 R N 3.365 123.891 120.500 0.042 0.000 2.195 180 R HA 0.309 4.649 4.340 0.000 0.000 0.197 180 R C 0.161 176.463 176.300 0.002 0.000 0.990 180 R CA 0.829 56.928 56.100 -0.003 0.000 1.048 180 R CB 0.117 30.438 30.300 0.036 0.000 0.997 180 R HN 0.401 nan 8.270 nan 0.000 0.502 181 I N -0.007 120.578 120.570 0.025 0.000 2.447 181 I HA 0.305 4.475 4.170 0.000 0.000 0.287 181 I C -1.266 174.878 176.117 0.046 0.000 1.023 181 I CA -0.964 60.355 61.300 0.032 0.000 1.083 181 I CB 2.254 40.272 38.000 0.030 0.000 1.245 181 I HN 0.034 nan 8.210 nan 0.000 0.434 182 C N 7.040 126.385 119.300 0.076 0.000 3.027 182 C HA 0.503 4.963 4.460 0.000 0.000 0.350 182 C C -0.960 174.198 174.990 0.281 0.000 1.042 182 C CA -0.049 59.035 59.018 0.110 0.000 1.350 182 C CB -0.234 27.541 27.740 0.058 0.000 1.809 182 C HN 0.934 nan 8.230 nan 0.000 0.513 183 E N 4.894 125.269 120.200 0.292 0.000 2.372 183 E HA 0.473 4.823 4.350 0.000 0.000 0.279 183 E C -1.649 175.140 176.600 0.316 0.000 0.946 183 E CA -0.911 55.686 56.400 0.328 0.000 0.769 183 E CB 1.290 31.079 29.700 0.148 0.000 1.230 183 E HN 0.523 nan 8.360 nan 0.000 0.442 184 L N 1.925 123.323 121.223 0.291 0.000 2.319 184 L HA 0.369 4.709 4.340 0.000 0.000 0.280 184 L C -0.542 176.426 176.870 0.164 0.000 1.099 184 L CA -0.781 54.166 54.840 0.178 0.000 0.828 184 L CB 1.220 43.252 42.059 -0.046 0.000 1.150 184 L HN 0.378 nan 8.230 nan 0.000 0.442 185 V N 4.593 124.624 119.914 0.195 0.000 2.495 185 V HA 0.449 4.569 4.120 0.000 0.000 0.298 185 V C -0.017 176.226 176.094 0.248 0.000 1.031 185 V CA -0.735 61.683 62.300 0.197 0.000 0.871 185 V CB 2.003 33.915 31.823 0.148 0.000 0.988 185 V HN 0.696 nan 8.190 nan 0.000 0.432 186 R N 4.034 124.667 120.500 0.222 0.000 2.338 186 R HA 0.580 4.920 4.340 0.000 0.000 0.317 186 R C -1.557 174.787 176.300 0.073 0.000 0.968 186 R CA -0.421 55.714 56.100 0.059 0.000 0.849 186 R CB 1.379 31.760 30.300 0.136 0.000 1.128 186 R HN 0.806 nan 8.270 nan 0.000 0.448 187 Y N 1.247 121.442 120.300 -0.175 0.000 2.570 187 Y HA 0.551 5.101 4.550 0.000 0.000 0.345 187 Y C -1.336 174.414 175.900 -0.250 0.000 1.014 187 Y CA -1.051 57.023 58.100 -0.042 0.000 1.063 187 Y CB 1.607 40.145 38.460 0.131 0.000 1.272 187 Y HN 0.459 nan 8.280 nan 0.000 0.477 188 H N 1.065 120.224 119.070 0.147 0.000 2.690 188 H HA 0.381 4.937 4.556 0.000 0.000 0.368 188 H C -0.913 174.549 175.328 0.224 0.000 1.150 188 H CA -0.564 55.501 56.048 0.029 0.000 1.174 188 H CB 2.440 32.224 29.762 0.036 0.000 1.684 188 H HN 0.859 nan 8.280 nan 0.000 0.538 189 T N 0.160 114.870 114.554 0.260 0.000 2.744 189 T HA 0.418 4.768 4.350 0.000 0.000 0.291 189 T C 0.639 175.458 174.700 0.198 0.000 0.957 189 T CA -0.803 61.452 62.100 0.259 0.000 1.002 189 T CB 0.927 69.916 68.868 0.201 0.000 0.919 189 T HN 0.660 nan 8.240 nan 0.000 0.468 190 T N -0.771 113.902 114.554 0.198 0.000 2.841 190 T HA 0.520 4.870 4.350 0.000 0.000 0.276 190 T C -0.531 174.242 174.700 0.121 0.000 1.003 190 T CA -0.716 61.464 62.100 0.133 0.000 0.995 190 T CB 0.625 69.564 68.868 0.118 0.000 1.260 190 T HN 0.490 nan 8.240 nan 0.000 0.581 191 D N -0.276 120.176 120.400 0.085 0.000 2.701 191 D HA -0.111 4.529 4.640 0.000 0.000 0.235 191 D C -0.168 176.179 176.300 0.079 0.000 1.155 191 D CA 0.364 54.410 54.000 0.076 0.000 0.649 191 D CB -1.867 38.987 40.800 0.089 0.000 1.050 191 D HN 0.536 nan 8.370 nan 0.000 0.425 192 V N -0.169 119.782 119.914 0.063 0.000 2.572 192 V HA 0.484 4.604 4.120 0.000 0.000 0.291 192 V C 0.934 177.049 176.094 0.035 0.000 1.039 192 V CA 0.173 62.506 62.300 0.056 0.000 1.055 192 V CB 1.534 33.372 31.823 0.025 0.000 0.969 192 V HN 0.398 nan 8.190 nan 0.000 0.482 193 A N 6.434 129.283 122.820 0.048 0.000 2.332 193 A HA 0.755 5.075 4.320 0.000 0.000 0.300 193 A C -0.681 176.920 177.584 0.030 0.000 1.153 193 A CA -0.555 51.499 52.037 0.029 0.000 0.764 193 A CB 0.644 19.669 19.000 0.040 0.000 1.174 193 A HN 0.760 nan 8.150 nan 0.000 0.467 194 I N 3.010 123.573 120.570 -0.012 0.000 2.352 194 I HA 0.169 4.339 4.170 0.000 0.000 0.290 194 I C 1.010 177.111 176.117 -0.027 0.000 1.036 194 I CA -0.162 61.120 61.300 -0.032 0.000 1.336 194 I CB 1.566 39.495 38.000 -0.119 0.000 1.407 194 I HN 0.805 nan 8.210 nan 0.000 0.497 195 K N 4.416 124.820 120.400 0.007 0.000 2.242 195 K HA 0.289 4.609 4.320 0.000 0.000 0.200 195 K C 0.790 177.381 176.600 -0.014 0.000 1.050 195 K CA 0.093 56.395 56.287 0.026 0.000 0.981 195 K CB 0.421 32.971 32.500 0.084 0.000 0.795 195 K HN 0.806 nan 8.250 nan 0.000 0.477 196 G N 0.117 108.835 108.800 -0.138 0.000 2.632 196 G HA2 0.593 4.553 3.960 0.000 0.000 0.292 196 G HA3 0.593 4.553 3.960 0.000 0.000 0.292 196 G C -1.997 172.236 174.900 -1.111 0.000 1.465 196 G CA -0.419 44.351 45.100 -0.549 0.000 0.824 196 G HN 0.126 nan 8.290 nan 0.000 0.509 197 A N 0.551 122.285 122.820 -1.810 0.000 2.491 197 A HA 0.809 5.129 4.320 0.000 0.000 0.293 197 A C -1.564 175.271 177.584 -1.249 0.000 1.047 197 A CA -0.639 50.690 52.037 -1.179 0.000 0.735 197 A CB 1.050 19.730 19.000 -0.532 0.000 1.281 197 A HN 0.857 nan 8.150 nan 0.000 0.398 198 W N 0.909 122.213 121.300 0.007 0.000 3.062 198 W HA 0.670 5.330 4.660 0.000 0.000 0.336 198 W C 0.117 176.681 176.519 0.075 0.000 1.224 198 W CA -0.302 57.057 57.345 0.023 0.000 1.159 198 W CB 2.292 31.746 29.460 -0.009 0.000 1.454 198 W HN 1.064 nan 8.180 nan 0.000 0.569 199 S N 0.645 116.532 115.700 0.313 0.000 2.638 199 S HA 0.978 5.448 4.470 0.000 0.000 0.302 199 S C -0.678 174.033 174.600 0.185 0.000 1.096 199 S CA -0.528 57.801 58.200 0.215 0.000 0.953 199 S CB 2.634 65.917 63.200 0.138 0.000 1.107 199 S HN 1.095 nan 8.310 nan 0.000 0.503 200 A N 0.628 123.490 122.820 0.069 0.000 2.544 200 A HA 0.768 5.088 4.320 0.000 0.000 0.291 200 A C -3.240 174.254 177.584 -0.151 0.000 1.055 200 A CA -1.242 50.717 52.037 -0.130 0.000 0.651 200 A CB -0.161 18.687 19.000 -0.254 0.000 1.296 200 A HN 0.707 nan 8.150 nan 0.000 0.431 201 P HA 0.407 nan 4.420 nan 0.000 0.266 201 P C 0.200 177.438 177.300 -0.103 0.000 1.195 201 P CA 0.697 63.707 63.100 -0.149 0.000 0.768 201 P CB 0.781 32.374 31.700 -0.179 0.000 0.838 202 G N 0.402 109.182 108.800 -0.033 0.000 2.680 202 G HA2 0.655 4.615 3.960 0.000 0.000 0.290 202 G HA3 0.655 4.615 3.960 0.000 0.000 0.290 202 G C -1.267 173.635 174.900 0.003 0.000 1.355 202 G CA -0.602 44.495 45.100 -0.005 0.000 0.903 202 G HN 0.706 nan 8.290 nan 0.000 0.474 203 S N -1.198 114.505 115.700 0.006 0.000 2.550 203 S HA 0.781 5.251 4.470 0.000 0.000 0.270 203 S C -1.845 172.751 174.600 -0.006 0.000 1.145 203 S CA -0.737 57.458 58.200 -0.009 0.000 0.852 203 S CB 2.107 65.289 63.200 -0.031 0.000 1.119 203 S HN 1.273 nan 8.310 nan 0.000 0.465 204 L N 0.907 122.100 121.223 -0.049 0.000 2.482 204 L HA 0.682 5.022 4.340 0.000 0.000 0.263 204 L C -1.165 175.593 176.870 -0.186 0.000 0.957 204 L CA -0.091 54.690 54.840 -0.098 0.000 0.836 204 L CB 1.976 43.962 42.059 -0.122 0.000 1.324 204 L HN 1.012 nan 8.230 nan 0.000 0.406 205 E N 4.240 124.315 120.200 -0.209 0.000 2.234 205 E HA 0.632 4.982 4.350 0.000 0.000 0.266 205 E C -1.713 174.627 176.600 -0.432 0.000 0.877 205 E CA -0.599 55.621 56.400 -0.301 0.000 0.758 205 E CB 1.670 31.236 29.700 -0.223 0.000 1.170 205 E HN 0.592 nan 8.360 nan 0.000 0.415 206 L N 3.563 124.463 121.223 -0.539 0.000 2.342 206 L HA 0.561 4.901 4.340 0.000 0.000 0.271 206 L C -0.352 176.129 176.870 -0.648 0.000 1.008 206 L CA -0.980 53.556 54.840 -0.507 0.000 0.818 206 L CB 1.685 43.528 42.059 -0.360 0.000 1.296 206 L HN 0.453 nan 8.230 nan 0.000 0.427 207 H N 0.511 119.528 119.070 -0.088 0.000 2.637 207 H HA 0.408 4.964 4.556 0.000 0.000 0.363 207 H C -2.466 172.843 175.328 -0.032 0.000 1.131 207 H CA -1.985 54.032 56.048 -0.052 0.000 1.183 207 H CB 2.198 31.939 29.762 -0.035 0.000 1.637 207 H HN 0.282 nan 8.280 nan 0.000 0.531 208 P HA 0.131 nan 4.420 nan 0.000 0.272 208 P C -0.327 177.017 177.300 0.074 0.000 1.223 208 P CA 0.283 63.410 63.100 0.045 0.000 0.784 208 P CB 0.890 32.599 31.700 0.015 0.000 0.923 209 H N 0.554 119.588 119.070 -0.060 0.000 3.086 209 H HA 0.357 4.913 4.556 0.000 0.000 0.353 209 H C 0.300 175.562 175.328 -0.109 0.000 1.134 209 H CA -0.393 55.597 56.048 -0.098 0.000 1.248 209 H CB 2.135 31.785 29.762 -0.187 0.000 1.878 209 H HN 0.368 nan 8.280 nan 0.000 0.527 210 A N 3.686 126.438 122.820 -0.114 0.000 1.972 210 A HA -0.099 4.221 4.320 0.000 0.000 0.219 210 A C 1.284 178.924 177.584 0.094 0.000 1.169 210 A CA 1.355 53.387 52.037 -0.008 0.000 0.635 210 A CB 0.020 18.980 19.000 -0.066 0.000 0.810 210 A HN 0.359 nan 8.150 nan 0.000 0.446 211 L N -2.148 119.223 121.223 0.246 0.000 2.766 211 L HA 0.449 4.789 4.340 0.000 0.000 0.242 211 L C 0.837 177.524 176.870 -0.305 0.000 1.136 211 L CA 0.684 55.528 54.840 0.006 0.000 0.933 211 L CB 0.347 42.470 42.059 0.107 0.000 1.241 211 L HN 0.323 nan 8.230 nan 0.000 0.522 212 A N 0.242 122.855 122.820 -0.346 0.000 3.266 212 A HA 0.638 4.958 4.320 0.000 0.000 0.310 212 A C -2.316 175.208 177.584 -0.100 0.000 1.066 212 A CA -0.518 51.308 52.037 -0.351 0.000 0.839 212 A CB 0.112 18.464 19.000 -1.080 0.000 1.192 212 A HN -0.040 nan 8.150 nan 0.000 0.496 213 P HA 0.135 nan 4.420 nan 0.000 0.220 213 P C 1.287 178.629 177.300 0.070 0.000 1.793 213 P CA 0.080 63.205 63.100 0.041 0.000 0.917 213 P CB -0.242 31.485 31.700 0.044 0.000 1.755 214 V N -2.232 117.731 119.914 0.081 0.000 2.568 214 V HA -0.227 3.893 4.120 0.000 0.000 0.253 214 V C 2.034 178.180 176.094 0.086 0.000 1.072 214 V CA 1.976 64.359 62.300 0.138 0.000 1.084 214 V CB -1.828 30.111 31.823 0.193 0.000 0.676 214 V HN 0.207 nan 8.190 nan 0.000 0.469 215 A N 0.324 123.158 122.820 0.023 0.000 2.167 215 A HA 0.443 4.763 4.320 0.000 0.000 0.214 215 A C 2.256 179.848 177.584 0.014 0.000 1.151 215 A CA 1.149 53.177 52.037 -0.016 0.000 0.735 215 A CB -0.649 18.329 19.000 -0.037 0.000 0.802 215 A HN 0.994 nan 8.150 nan 0.000 0.467 216 A N -1.095 121.751 122.820 0.043 0.000 2.239 216 A HA 0.367 4.687 4.320 0.000 0.000 0.209 216 A C 0.330 177.959 177.584 0.076 0.000 1.171 216 A CA 0.426 52.492 52.037 0.049 0.000 0.768 216 A CB -0.313 18.716 19.000 0.048 0.000 0.790 216 A HN 0.296 nan 8.150 nan 0.000 0.478 217 L N 1.756 123.047 121.223 0.114 0.000 2.435 217 L HA 0.325 4.665 4.340 0.000 0.000 0.253 217 L C -2.410 174.589 176.870 0.214 0.000 1.087 217 L CA -2.140 52.804 54.840 0.174 0.000 0.950 217 L CB 1.155 43.341 42.059 0.212 0.000 1.304 217 L HN 0.003 nan 8.230 nan 0.000 0.453 218 P HA 0.006 nan 4.420 nan 0.000 0.266 218 P C -0.167 177.136 177.300 0.004 0.000 1.195 218 P CA -0.060 63.052 63.100 0.021 0.000 0.768 218 P CB 1.041 32.751 31.700 0.016 0.000 0.838 219 V N 5.359 125.121 119.914 -0.253 0.000 2.352 219 V HA 0.006 4.126 4.120 0.000 0.000 0.253 219 V C 1.825 177.854 176.094 -0.109 0.000 1.083 219 V CA 0.330 62.395 62.300 -0.391 0.000 0.993 219 V CB -0.474 30.966 31.823 -0.637 0.000 1.111 219 V HN 0.467 nan 8.190 nan 0.000 0.490 220 L N 2.655 123.898 121.223 0.033 0.000 2.168 220 L HA 0.311 4.651 4.340 0.000 0.000 0.203 220 L C 1.024 177.915 176.870 0.035 0.000 1.078 220 L CA 0.833 55.694 54.840 0.035 0.000 0.780 220 L CB 0.182 42.279 42.059 0.062 0.000 0.939 220 L HN 0.658 nan 8.230 nan 0.000 0.451 221 E N 0.277 120.521 120.200 0.074 0.000 2.343 221 E HA 0.243 4.593 4.350 0.000 0.000 0.288 221 E C -1.400 175.268 176.600 0.113 0.000 0.907 221 E CA -0.428 56.013 56.400 0.067 0.000 0.792 221 E CB 2.282 32.017 29.700 0.059 0.000 1.275 221 E HN -0.212 nan 8.360 nan 0.000 0.402 222 V N 6.428 126.392 119.914 0.084 0.000 2.529 222 V HA 0.026 4.146 4.120 0.000 0.000 0.292 222 V C 1.222 177.375 176.094 0.098 0.000 1.028 222 V CA 0.491 62.861 62.300 0.116 0.000 1.074 222 V CB 0.720 32.586 31.823 0.071 0.000 0.958 222 V HN 0.771 nan 8.190 nan 0.000 0.481 223 L N 3.728 125.019 121.223 0.113 0.000 2.269 223 L HA 0.229 4.569 4.340 0.000 0.000 0.200 223 L C 0.997 177.910 176.870 0.071 0.000 1.069 223 L CA 0.766 55.654 54.840 0.079 0.000 0.804 223 L CB 0.227 42.327 42.059 0.069 0.000 0.987 223 L HN 0.805 nan 8.230 nan 0.000 0.468 224 S N -0.938 114.814 115.700 0.086 0.000 2.596 224 S HA 0.825 5.295 4.470 0.000 0.000 0.270 224 S C -1.198 173.465 174.600 0.105 0.000 1.155 224 S CA -0.295 57.955 58.200 0.082 0.000 0.827 224 S CB 2.458 65.700 63.200 0.070 0.000 1.130 224 S HN 0.101 nan 8.310 nan 0.000 0.467 225 A N 1.474 124.357 122.820 0.105 0.000 2.427 225 A HA 0.876 5.196 4.320 0.000 0.000 0.298 225 A C -0.574 177.106 177.584 0.159 0.000 1.036 225 A CA -1.010 51.106 52.037 0.132 0.000 0.701 225 A CB 1.267 20.327 19.000 0.100 0.000 1.250 225 A HN 1.176 nan 8.150 nan 0.000 0.412 226 R N 1.835 122.465 120.500 0.216 0.000 2.744 226 R HA 0.733 5.073 4.340 0.000 0.000 0.279 226 R C -1.142 175.399 176.300 0.402 0.000 0.977 226 R CA -0.726 55.550 56.100 0.292 0.000 0.906 226 R CB 1.646 32.108 30.300 0.269 0.000 1.197 226 R HN 0.834 nan 8.270 nan 0.000 0.463 227 H N 3.052 122.325 119.070 0.340 0.000 2.744 227 H HA 0.464 5.021 4.556 0.000 0.000 0.339 227 H C -1.634 173.994 175.328 0.500 0.000 1.004 227 H CA -0.917 55.324 56.048 0.321 0.000 1.257 227 H CB 1.143 31.066 29.762 0.269 0.000 1.552 227 H HN 0.602 nan 8.280 nan 0.000 0.522 228 F N 2.510 122.586 119.950 0.210 0.000 2.643 228 F HA 0.674 5.201 4.527 -0.000 0.000 0.314 228 F C -1.989 173.891 175.800 0.134 0.000 1.096 228 F CA -1.098 56.892 58.000 -0.016 0.000 0.953 228 F CB 0.923 39.828 39.000 -0.158 0.000 1.345 228 F HN 0.114 nan 8.300 nan 0.000 0.468 229 V N 1.469 121.522 119.914 0.231 0.000 2.588 229 V HA 0.728 4.848 4.120 0.000 0.000 0.304 229 V C -0.455 175.772 176.094 0.223 0.000 1.042 229 V CA -0.617 61.815 62.300 0.219 0.000 0.877 229 V CB 1.441 33.390 31.823 0.210 0.000 0.996 229 V HN 1.324 nan 8.190 nan 0.000 0.425 230 C N 1.284 120.729 119.300 0.242 0.000 3.311 230 C HA 0.771 5.231 4.460 0.000 0.000 0.325 230 C C -1.471 173.636 174.990 0.195 0.000 1.352 230 C CA -0.835 58.306 59.018 0.205 0.000 1.308 230 C CB 1.884 29.766 27.740 0.237 0.000 1.619 230 C HN 0.710 nan 8.230 nan 0.000 0.469 231 D N 2.069 122.565 120.400 0.159 0.000 2.198 231 D HA 0.826 5.466 4.640 0.000 0.000 0.247 231 D C -0.127 176.283 176.300 0.183 0.000 1.010 231 D CA -0.017 54.087 54.000 0.172 0.000 0.880 231 D CB 1.806 42.684 40.800 0.129 0.000 1.209 231 D HN 0.941 nan 8.370 nan 0.000 0.451 232 L N -2.006 119.360 121.223 0.239 0.000 2.892 232 L HA 0.641 4.981 4.340 0.000 0.000 0.269 232 L C -1.358 175.704 176.870 0.319 0.000 1.058 232 L CA -0.705 54.277 54.840 0.236 0.000 0.923 232 L CB 1.637 43.821 42.059 0.209 0.000 1.518 232 L HN 0.178 nan 8.230 nan 0.000 0.402 233 T N 2.427 117.154 114.554 0.289 0.000 2.792 233 T HA 0.478 4.828 4.350 0.000 0.000 0.280 233 T C -0.193 174.737 174.700 0.383 0.000 0.990 233 T CA -0.343 61.962 62.100 0.343 0.000 0.960 233 T CB 1.713 70.728 68.868 0.246 0.000 0.939 233 T HN 0.528 nan 8.240 nan 0.000 0.439 234 L N 4.007 125.528 121.223 0.495 0.000 2.312 234 L HA 0.271 4.611 4.340 0.000 0.000 0.287 234 L C -0.390 176.841 176.870 0.603 0.000 1.091 234 L CA -0.561 54.559 54.840 0.466 0.000 0.846 234 L CB 0.230 42.519 42.059 0.384 0.000 1.219 234 L HN 0.606 nan 8.230 nan 0.000 0.439 235 D N 4.325 125.050 120.400 0.540 0.000 2.362 235 D HA 0.209 4.849 4.640 0.000 0.000 0.242 235 D C 0.278 176.980 176.300 0.670 0.000 1.132 235 D CA -0.101 54.206 54.000 0.513 0.000 0.907 235 D CB 1.198 42.233 40.800 0.391 0.000 1.195 235 D HN 0.371 nan 8.370 nan 0.000 0.429 236 L N 1.027 122.535 121.223 0.475 0.000 2.514 236 L HA 0.194 4.534 4.340 0.000 0.000 0.280 236 L C 1.472 178.525 176.870 0.305 0.000 1.223 236 L CA 0.007 55.010 54.840 0.271 0.000 0.864 236 L CB 0.102 42.221 42.059 0.099 0.000 1.118 236 L HN 0.315 nan 8.230 nan 0.000 0.494 237 G N 1.079 110.011 108.800 0.220 0.000 2.528 237 G HA2 0.554 4.514 3.960 0.000 0.000 0.289 237 G HA3 0.554 4.514 3.960 0.000 0.000 0.289 237 G C -0.390 174.608 174.900 0.163 0.000 1.192 237 G CA -0.212 45.059 45.100 0.285 0.000 0.921 237 G HN 0.644 nan 8.290 nan 0.000 0.512 238 T N -2.687 111.972 114.554 0.175 0.000 2.893 238 T HA 0.520 4.870 4.350 0.000 0.000 0.293 238 T C -0.398 174.390 174.700 0.147 0.000 1.027 238 T CA -0.715 61.469 62.100 0.140 0.000 0.988 238 T CB 1.608 70.565 68.868 0.150 0.000 1.043 238 T HN 0.425 nan 8.240 nan 0.000 0.461 239 V N 3.486 123.469 119.914 0.115 0.000 2.529 239 V HA 0.199 4.319 4.120 0.000 0.000 0.292 239 V C 1.577 177.758 176.094 0.145 0.000 1.028 239 V CA 0.263 62.632 62.300 0.114 0.000 1.074 239 V CB 0.739 32.603 31.823 0.068 0.000 0.958 239 V HN 0.968 nan 8.190 nan 0.000 0.481 240 V N 1.746 121.771 119.914 0.186 0.000 3.604 240 V HA 0.519 4.639 4.120 0.000 0.000 0.277 240 V C -0.041 176.236 176.094 0.306 0.000 1.399 240 V CA 0.163 62.627 62.300 0.273 0.000 1.034 240 V CB 0.096 32.178 31.823 0.432 0.000 0.824 240 V HN 0.584 nan 8.190 nan 0.000 0.439 241 F N 1.295 121.230 119.950 -0.025 0.000 2.749 241 F HA 0.597 5.124 4.527 0.000 0.000 0.339 241 F C -1.611 174.067 175.800 -0.203 0.000 1.211 241 F CA -0.771 57.142 58.000 -0.146 0.000 1.099 241 F CB 1.535 40.352 39.000 -0.304 0.000 1.359 241 F HN 0.008 nan 8.300 nan 0.000 0.549 242 D N 4.918 124.953 120.400 -0.609 0.000 2.412 242 D HA 0.170 4.810 4.640 0.000 0.000 0.224 242 D C 0.403 176.417 176.300 -0.476 0.000 1.093 242 D CA -0.011 53.785 54.000 -0.340 0.000 0.850 242 D CB 0.666 41.340 40.800 -0.211 0.000 1.046 242 D HN 0.570 nan 8.370 nan 0.000 0.507 243 Y N 2.287 122.525 120.300 -0.104 0.000 2.497 243 Y HA -0.056 4.494 4.550 0.000 0.000 0.292 243 Y C 0.943 176.817 175.900 -0.044 0.000 1.137 243 Y CA 0.255 58.365 58.100 0.017 0.000 1.285 243 Y CB 0.193 38.737 38.460 0.140 0.000 0.991 243 Y HN 0.323 nan 8.280 nan 0.000 0.556 244 L N 0.000 121.261 121.223 0.064 0.000 2.949 244 L HA 0.000 4.340 4.340 0.000 0.000 0.249 244 L CA 0.000 54.855 54.840 0.026 0.000 0.813 244 L CB 0.000 42.073 42.059 0.024 0.000 0.961 244 L HN 0.000 nan 8.230 nan 0.000 0.502