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 2aix_1_A DATA FIRST_RESID 1 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.606 176.600 0.010 0.000 0.988 1 K CA 0.000 56.287 56.287 0.000 0.000 0.838 1 K CB 0.000 32.508 32.500 0.014 0.000 1.064 2 T N 2.079 116.641 114.554 0.014 0.000 2.761 2 T HA 0.253 4.603 4.350 0.001 0.000 0.296 2 T C -0.296 174.408 174.700 0.005 0.000 0.934 2 T CA -0.223 61.899 62.100 0.036 0.000 1.091 2 T CB 1.200 70.086 68.868 0.030 0.000 0.896 2 T HN -0.002 nan 8.240 nan 0.000 0.515 3 V N 5.482 125.391 119.914 -0.009 0.000 2.485 3 V HA 0.045 4.165 4.120 0.001 0.000 0.287 3 V C 0.567 176.655 176.094 -0.010 0.000 1.022 3 V CA -0.263 61.959 62.300 -0.130 0.000 1.067 3 V CB 0.579 32.100 31.823 -0.504 0.000 0.967 3 V HN 0.614 nan 8.190 nan 0.000 0.479 4 V N 6.923 126.811 119.914 -0.042 0.000 2.408 4 V HA 0.206 4.326 4.120 0.001 0.000 0.267 4 V C 0.163 176.249 176.094 -0.012 0.000 1.047 4 V CA -0.242 62.055 62.300 -0.005 0.000 0.937 4 V CB 1.384 33.195 31.823 -0.020 0.000 0.999 4 V HN 0.620 nan 8.190 nan 0.000 0.472 5 V N 4.478 124.416 119.914 0.039 0.000 2.370 5 V HA 0.350 4.470 4.120 0.001 0.000 0.279 5 V C 0.448 176.530 176.094 -0.019 0.000 1.029 5 V CA -0.234 62.077 62.300 0.017 0.000 0.870 5 V CB 1.719 33.594 31.823 0.087 0.000 0.984 5 V HN 0.886 nan 8.190 nan 0.000 0.451 6 T N 3.867 118.391 114.554 -0.050 0.000 2.799 6 T HA 0.596 4.947 4.350 0.001 0.000 0.286 6 T C -0.190 174.453 174.700 -0.094 0.000 0.973 6 T CA 0.078 62.135 62.100 -0.071 0.000 1.035 6 T CB 1.262 70.089 68.868 -0.068 0.000 0.932 6 T HN 0.922 nan 8.240 nan 0.000 0.469 7 T N 3.666 118.141 114.554 -0.131 0.000 2.654 7 T HA 0.741 5.092 4.350 0.001 0.000 0.289 7 T C -1.651 172.929 174.700 -0.199 0.000 1.062 7 T CA -0.670 61.336 62.100 -0.157 0.000 1.041 7 T CB 1.114 69.883 68.868 -0.165 0.000 1.417 7 T HN 0.676 nan 8.240 nan 0.000 0.510 8 I N 1.189 121.630 120.570 -0.214 0.000 2.752 8 I HA 0.490 4.660 4.170 0.001 0.000 0.295 8 I C -1.282 174.734 176.117 -0.168 0.000 1.219 8 I CA -1.183 59.977 61.300 -0.233 0.000 1.030 8 I CB 1.786 39.551 38.000 -0.392 0.000 1.259 8 I HN 0.565 nan 8.210 nan 0.000 0.423 9 L N 6.051 127.196 121.223 -0.131 0.000 2.515 9 L HA 0.262 4.603 4.340 0.001 0.000 0.281 9 L C -0.594 176.260 176.870 -0.026 0.000 1.131 9 L CA 0.431 55.228 54.840 -0.072 0.000 0.905 9 L CB -0.079 41.955 42.059 -0.042 0.000 1.246 9 L HN 0.476 nan 8.230 nan 0.000 0.463 10 E N 2.321 122.522 120.200 0.001 0.000 2.448 10 E HA 0.212 4.562 4.350 0.001 0.000 0.288 10 E C -0.967 175.649 176.600 0.027 0.000 0.936 10 E CA -0.318 56.122 56.400 0.067 0.000 0.809 10 E CB 1.180 30.970 29.700 0.150 0.000 1.408 10 E HN 0.394 nan 8.360 nan 0.000 0.393 11 S N 5.676 121.345 115.700 -0.052 0.000 2.549 11 S HA 0.152 4.622 4.470 0.001 0.000 0.286 11 S C -1.754 172.478 174.600 -0.613 0.000 1.314 11 S CA -0.539 57.519 58.200 -0.238 0.000 1.062 11 S CB 0.729 63.888 63.200 -0.068 0.000 0.865 11 S HN 0.521 nan 8.310 nan 0.000 0.498 12 P HA 0.175 nan 4.420 nan 0.000 0.263 12 P C 0.018 176.824 177.300 -0.824 0.000 1.448 12 P CA -0.006 62.525 63.100 -0.948 0.000 0.983 12 P CB 0.036 31.023 31.700 -1.188 0.000 1.481 13 Y N 0.303 120.359 120.300 -0.408 0.000 2.163 13 Y HA -0.018 4.533 4.550 0.001 0.000 0.288 13 Y C 1.435 177.177 175.900 -0.264 0.000 1.136 13 Y CA 1.131 59.088 58.100 -0.239 0.000 1.147 13 Y CB -0.247 38.136 38.460 -0.129 0.000 0.987 13 Y HN -0.243 nan 8.280 nan 0.000 0.509 14 V N 1.037 120.898 119.914 -0.088 0.000 2.668 14 V HA 0.383 4.503 4.120 0.001 0.000 0.304 14 V C -0.623 175.419 176.094 -0.086 0.000 1.071 14 V CA -0.969 61.263 62.300 -0.114 0.000 0.894 14 V CB 1.840 33.588 31.823 -0.125 0.000 1.008 14 V HN 0.065 nan 8.190 nan 0.000 0.425 15 M N 4.447 124.020 119.600 -0.045 0.000 2.575 15 M HA 0.650 5.130 4.480 0.001 0.000 0.284 15 M C -1.098 175.252 176.300 0.082 0.000 1.253 15 M CA -0.784 54.519 55.300 0.005 0.000 0.861 15 M CB 2.469 35.056 32.600 -0.021 0.000 1.733 15 M HN 0.337 nan 8.290 nan 0.000 0.462 16 M N 1.799 121.417 119.600 0.030 0.000 2.185 16 M HA 0.353 4.833 4.480 0.001 0.000 0.357 16 M C -0.223 176.091 176.300 0.023 0.000 1.260 16 M CA 0.066 55.323 55.300 -0.073 0.000 1.124 16 M CB 0.222 32.615 32.600 -0.346 0.000 1.600 16 M HN 0.535 nan 8.290 nan 0.000 0.467 17 K N 1.806 122.232 120.400 0.043 0.000 2.219 17 K HA 0.181 4.501 4.320 0.001 0.000 0.258 17 K C 0.133 176.823 176.600 0.150 0.000 1.008 17 K CA -0.378 55.969 56.287 0.099 0.000 0.928 17 K CB 0.719 33.265 32.500 0.078 0.000 0.983 17 K HN 0.456 nan 8.250 nan 0.000 0.484 18 K N 1.851 122.320 120.400 0.116 0.000 2.485 18 K HA -0.098 4.223 4.320 0.001 0.000 0.277 18 K C -0.278 176.362 176.600 0.066 0.000 0.990 18 K CA 0.518 56.862 56.287 0.096 0.000 0.994 18 K CB -0.023 32.516 32.500 0.064 0.000 0.906 18 K HN 0.588 nan 8.250 nan 0.000 0.488 19 N N 2.295 121.003 118.700 0.012 0.000 2.689 19 N HA -0.214 4.527 4.740 0.001 0.000 0.263 19 N C 0.730 176.174 175.510 -0.110 0.000 0.987 19 N CA 0.798 53.793 53.050 -0.092 0.000 0.782 19 N CB -0.834 37.621 38.487 -0.054 0.000 0.903 19 N HN 0.673 nan 8.380 nan 0.000 0.547 20 H N -0.667 118.385 119.070 -0.031 0.000 2.502 20 H HA 0.019 4.576 4.556 0.001 0.000 0.283 20 H C 0.989 176.278 175.328 -0.066 0.000 1.015 20 H CA 1.118 57.128 56.048 -0.063 0.000 1.298 20 H CB 0.151 29.858 29.762 -0.093 0.000 1.411 20 H HN 0.408 nan 8.280 nan 0.000 0.556 21 E N 1.635 121.554 120.200 -0.469 0.000 2.219 21 E HA -0.188 4.163 4.350 0.001 0.000 0.198 21 E C 2.185 178.729 176.600 -0.094 0.000 0.998 21 E CA 1.728 57.997 56.400 -0.218 0.000 0.818 21 E CB -0.300 29.260 29.700 -0.234 0.000 0.741 21 E HN 0.767 nan 8.360 nan 0.000 0.477 22 M N -0.741 118.805 119.600 -0.090 0.000 2.530 22 M HA 0.257 4.737 4.480 0.001 0.000 0.231 22 M C -0.470 175.810 176.300 -0.034 0.000 1.180 22 M CA 0.326 55.595 55.300 -0.052 0.000 0.985 22 M CB 0.305 32.876 32.600 -0.048 0.000 1.623 22 M HN -0.142 nan 8.290 nan 0.000 0.475 23 L N 0.511 121.716 121.223 -0.030 0.000 2.323 23 L HA 0.643 4.983 4.340 0.001 0.000 0.265 23 L C -0.260 176.583 176.870 -0.044 0.000 1.012 23 L CA -0.819 54.002 54.840 -0.032 0.000 0.820 23 L CB 2.199 44.239 42.059 -0.033 0.000 1.334 23 L HN 0.184 nan 8.230 nan 0.000 0.427 24 E N 0.201 120.374 120.200 -0.045 0.000 2.244 24 E HA 0.501 4.852 4.350 0.001 0.000 0.266 24 E C 0.135 176.704 176.600 -0.051 0.000 0.914 24 E CA -0.167 56.207 56.400 -0.043 0.000 0.794 24 E CB 2.204 31.889 29.700 -0.026 0.000 1.210 24 E HN 0.774 nan 8.360 nan 0.000 0.414 25 G N 2.938 111.716 108.800 -0.035 0.000 2.652 25 G HA2 -0.405 3.555 3.960 0.001 0.000 0.318 25 G HA3 -0.405 3.555 3.960 0.001 0.000 0.318 25 G C 0.729 175.635 174.900 0.011 0.000 1.295 25 G CA 0.626 45.724 45.100 -0.004 0.000 0.999 25 G HN 0.631 nan 8.290 nan 0.000 0.548 26 N N 1.437 120.163 118.700 0.043 0.000 2.289 26 N HA -0.042 4.699 4.740 0.001 0.000 0.184 26 N C 1.891 177.450 175.510 0.082 0.000 1.016 26 N CA 1.419 54.548 53.050 0.132 0.000 0.872 26 N CB -0.246 38.257 38.487 0.026 0.000 0.973 26 N HN 0.592 nan 8.380 nan 0.000 0.433 27 E N 0.704 120.899 120.200 -0.008 0.000 2.409 27 E HA -0.073 4.277 4.350 0.001 0.000 0.198 27 E C 1.504 178.051 176.600 -0.088 0.000 1.024 27 E CA 0.287 56.676 56.400 -0.018 0.000 0.861 27 E CB -0.053 29.635 29.700 -0.019 0.000 0.788 27 E HN 0.447 nan 8.360 nan 0.000 0.521 28 R N -0.459 119.880 120.500 -0.269 0.000 2.236 28 R HA -0.011 4.329 4.340 0.001 0.000 0.208 28 R C 0.236 176.217 176.300 -0.531 0.000 1.036 28 R CA 0.569 56.388 56.100 -0.468 0.000 1.001 28 R CB 0.140 29.960 30.300 -0.800 0.000 0.896 28 R HN 0.108 nan 8.270 nan 0.000 0.464 29 Y N 0.283 120.590 120.300 0.012 0.000 2.567 29 Y HA 0.357 4.907 4.550 0.000 0.000 0.333 29 Y C 0.129 176.038 175.900 0.015 0.000 1.106 29 Y CA -1.474 56.621 58.100 -0.008 0.000 1.157 29 Y CB 1.235 39.682 38.460 -0.021 0.000 1.277 29 Y HN -0.024 nan 8.280 nan 0.000 0.490 30 E N -0.317 119.973 120.200 0.150 0.000 2.423 30 E HA 0.762 5.112 4.350 0.001 0.000 0.280 30 E C -0.789 175.668 176.600 -0.239 0.000 1.030 30 E CA -1.073 55.369 56.400 0.070 0.000 0.812 30 E CB 2.334 32.153 29.700 0.199 0.000 1.313 30 E HN 0.974 nan 8.360 nan 0.000 0.456 31 G N 0.072 108.468 108.800 -0.675 0.000 2.359 31 G HA2 -0.118 3.842 3.960 0.001 0.000 0.303 31 G HA3 -0.118 3.842 3.960 0.001 0.000 0.303 31 G C -0.606 173.533 174.900 -1.269 0.000 1.293 31 G CA -0.295 43.880 45.100 -1.540 0.000 0.964 31 G HN 0.635 nan 8.290 nan 0.000 0.531 32 Y N -0.086 119.367 120.300 -1.410 0.000 2.128 32 Y HA -0.095 4.455 4.550 0.001 0.000 0.284 32 Y C 2.949 178.756 175.900 -0.155 0.000 1.154 32 Y CA 3.083 60.855 58.100 -0.548 0.000 1.149 32 Y CB -0.416 37.920 38.460 -0.207 0.000 0.976 32 Y HN 0.542 nan 8.280 nan 0.000 0.505 33 C N -1.007 118.389 119.300 0.160 0.000 2.468 33 C HA -0.034 4.426 4.460 0.001 0.000 0.277 33 C C 2.743 177.700 174.990 -0.055 0.000 1.400 33 C CA 0.745 59.809 59.018 0.077 0.000 1.770 33 C CB -1.086 26.730 27.740 0.126 0.000 1.905 33 C HN 0.498 nan 8.230 nan 0.000 0.519 34 V N 1.144 121.019 119.914 -0.067 0.000 2.379 34 V HA -0.162 3.958 4.120 0.001 0.000 0.245 34 V C 2.104 178.211 176.094 0.021 0.000 1.044 34 V CA 2.082 64.383 62.300 0.003 0.000 1.036 34 V CB -0.599 31.244 31.823 0.034 0.000 0.664 34 V HN 0.457 nan 8.190 nan 0.000 0.453 35 D N 0.021 120.427 120.400 0.009 0.000 2.117 35 D HA -0.137 4.503 4.640 0.001 0.000 0.198 35 D C 1.990 178.249 176.300 -0.068 0.000 0.982 35 D CA 1.081 55.106 54.000 0.041 0.000 0.828 35 D CB -0.307 40.580 40.800 0.145 0.000 0.967 35 D HN 0.321 nan 8.370 nan 0.000 0.464 36 L N 1.155 122.269 121.223 -0.182 0.000 2.012 36 L HA -0.113 4.227 4.340 0.001 0.000 0.210 36 L C 2.153 178.899 176.870 -0.206 0.000 1.073 36 L CA 1.858 56.548 54.840 -0.248 0.000 0.748 36 L CB -0.836 40.994 42.059 -0.381 0.000 0.891 36 L HN -0.020 nan 8.230 nan 0.000 0.431 37 A N -0.516 122.185 122.820 -0.199 0.000 1.908 37 A HA -0.148 4.173 4.320 0.001 0.000 0.218 37 A C 2.458 179.800 177.584 -0.404 0.000 1.181 37 A CA 1.992 53.850 52.037 -0.299 0.000 0.627 37 A CB -1.219 17.619 19.000 -0.271 0.000 0.818 37 A HN 0.597 nan 8.150 nan 0.000 0.445 38 A N -0.496 122.218 122.820 -0.177 0.000 1.902 38 A HA -0.146 4.175 4.320 0.001 0.000 0.217 38 A C 1.957 179.480 177.584 -0.102 0.000 1.181 38 A CA 1.670 53.676 52.037 -0.051 0.000 0.623 38 A CB -0.401 18.654 19.000 0.092 0.000 0.818 38 A HN 0.486 nan 8.150 nan 0.000 0.443 39 E N -0.024 120.127 120.200 -0.081 0.000 2.072 39 E HA -0.122 4.229 4.350 0.001 0.000 0.191 39 E C 2.018 178.617 176.600 -0.002 0.000 0.985 39 E CA 1.023 57.417 56.400 -0.010 0.000 0.801 39 E CB -0.388 29.316 29.700 0.007 0.000 0.750 39 E HN 0.732 nan 8.360 nan 0.000 0.452 40 I N 1.113 121.608 120.570 -0.125 0.000 2.252 40 I HA -0.238 3.932 4.170 0.001 0.000 0.245 40 I C 2.516 178.423 176.117 -0.350 0.000 1.102 40 I CA 1.007 62.221 61.300 -0.144 0.000 1.385 40 I CB -0.354 37.569 38.000 -0.127 0.000 1.064 40 I HN -0.006 nan 8.210 nan 0.000 0.414 41 A N 0.747 123.193 122.820 -0.623 0.000 1.902 41 A HA -0.266 4.055 4.320 0.001 0.000 0.217 41 A C 2.393 179.601 177.584 -0.626 0.000 1.181 41 A CA 1.910 53.248 52.037 -1.165 0.000 0.623 41 A CB -0.534 17.971 19.000 -0.825 0.000 0.818 41 A HN 0.349 nan 8.150 nan 0.000 0.443 42 K N -1.361 118.849 120.400 -0.316 0.000 2.057 42 K HA -0.206 4.114 4.320 0.001 0.000 0.207 42 K C 1.957 178.403 176.600 -0.255 0.000 1.049 42 K CA 1.540 57.690 56.287 -0.228 0.000 0.931 42 K CB -0.289 32.102 32.500 -0.182 0.000 0.714 42 K HN 0.656 nan 8.250 nan 0.000 0.440 43 H N -0.907 118.055 119.070 -0.180 0.000 2.436 43 H HA -0.020 4.537 4.556 0.001 0.000 0.294 43 H C 1.858 177.123 175.328 -0.105 0.000 1.048 43 H CA 1.306 57.285 56.048 -0.116 0.000 1.353 43 H CB 0.185 29.893 29.762 -0.090 0.000 1.414 43 H HN 0.316 nan 8.280 nan 0.000 0.536 44 C N -0.134 119.127 119.300 -0.065 0.000 2.696 44 C HA 0.257 4.717 4.460 0.001 0.000 0.264 44 C C 1.570 176.558 174.990 -0.003 0.000 1.288 44 C CA 0.528 59.547 59.018 0.002 0.000 1.717 44 C CB -0.519 27.297 27.740 0.126 0.000 1.893 44 C HN 0.779 nan 8.230 nan 0.000 0.577 45 G N 1.829 110.552 108.800 -0.128 0.000 2.272 45 G HA2 -0.234 3.727 3.960 0.001 0.000 0.280 45 G HA3 -0.234 3.727 3.960 0.001 0.000 0.280 45 G C -0.323 174.612 174.900 0.059 0.000 1.067 45 G CA 0.594 45.663 45.100 -0.051 0.000 0.902 45 G HN 0.742 nan 8.290 nan 0.000 0.500 46 F N -1.832 118.151 119.950 0.054 0.000 2.603 46 F HA 0.891 5.418 4.527 0.001 0.000 0.317 46 F C -0.156 175.730 175.800 0.143 0.000 1.066 46 F CA -2.610 55.435 58.000 0.074 0.000 0.941 46 F CB 1.203 40.239 39.000 0.059 0.000 1.291 46 F HN 0.017 nan 8.300 nan 0.000 0.472 47 K N 1.267 121.963 120.400 0.494 0.000 2.098 47 K HA 0.534 4.854 4.320 0.001 0.000 0.258 47 K C -1.599 175.326 176.600 0.541 0.000 0.973 47 K CA -0.748 55.766 56.287 0.377 0.000 0.898 47 K CB 1.729 34.322 32.500 0.154 0.000 1.057 47 K HN 0.815 nan 8.250 nan 0.000 0.447 48 Y N -1.374 119.068 120.300 0.236 0.000 2.625 48 Y HA 0.627 5.177 4.550 0.001 0.000 0.338 48 Y C -1.332 174.632 175.900 0.107 0.000 1.123 48 Y CA -1.615 56.599 58.100 0.190 0.000 1.046 48 Y CB 1.155 39.803 38.460 0.315 0.000 1.299 48 Y HN 0.318 nan 8.280 nan 0.000 0.464 49 K N 1.973 122.444 120.400 0.120 0.000 2.463 49 K HA 0.553 4.873 4.320 0.001 0.000 0.255 49 K C -2.023 174.654 176.600 0.128 0.000 0.942 49 K CA -0.546 55.764 56.287 0.037 0.000 0.814 49 K CB 1.072 33.587 32.500 0.026 0.000 1.122 49 K HN 0.870 nan 8.250 nan 0.000 0.425 50 L N 4.040 125.343 121.223 0.133 0.000 2.331 50 L HA 0.448 4.788 4.340 0.001 0.000 0.278 50 L C 0.065 176.944 176.870 0.014 0.000 1.106 50 L CA -0.375 54.518 54.840 0.089 0.000 0.824 50 L CB 1.227 43.330 42.059 0.074 0.000 1.142 50 L HN 0.861 nan 8.230 nan 0.000 0.443 51 T N 0.695 115.216 114.554 -0.055 0.000 2.886 51 T HA 0.565 4.915 4.350 0.001 0.000 0.292 51 T C -0.439 174.182 174.700 -0.131 0.000 1.012 51 T CA -0.855 61.212 62.100 -0.056 0.000 0.982 51 T CB 1.837 70.696 68.868 -0.016 0.000 1.018 51 T HN 0.134 nan 8.240 nan 0.000 0.451 52 I N 3.120 123.615 120.570 -0.126 0.000 2.371 52 I HA 0.240 4.410 4.170 0.001 0.000 0.290 52 I C 1.047 177.110 176.117 -0.090 0.000 1.028 52 I CA -1.093 60.120 61.300 -0.145 0.000 1.345 52 I CB 1.179 39.108 38.000 -0.119 0.000 1.407 52 I HN 0.663 nan 8.210 nan 0.000 0.501 53 V N 7.586 127.436 119.914 -0.106 0.000 2.644 53 V HA 0.043 4.164 4.120 0.001 0.000 0.305 53 V C 1.629 177.691 176.094 -0.054 0.000 1.053 53 V CA 0.966 63.219 62.300 -0.079 0.000 1.186 53 V CB 1.087 32.848 31.823 -0.105 0.000 0.895 53 V HN 1.038 nan 8.190 nan 0.000 0.490 54 G N 4.920 113.704 108.800 -0.028 0.000 2.491 54 G HA2 -0.275 3.685 3.960 0.001 0.000 0.218 54 G HA3 -0.275 3.685 3.960 0.001 0.000 0.218 54 G C 0.865 175.757 174.900 -0.013 0.000 1.180 54 G CA 0.994 46.085 45.100 -0.014 0.000 0.774 54 G HN 1.022 nan 8.290 nan 0.000 0.562 55 D N -0.250 120.144 120.400 -0.010 0.000 2.349 55 D HA 0.226 4.866 4.640 0.001 0.000 0.224 55 D C 1.695 177.986 176.300 -0.016 0.000 1.029 55 D CA 0.543 54.541 54.000 -0.003 0.000 0.879 55 D CB -0.783 40.025 40.800 0.013 0.000 0.906 55 D HN 0.562 nan 8.370 nan 0.000 0.528 56 G N 0.229 109.001 108.800 -0.047 0.000 2.258 56 G HA2 -0.350 3.610 3.960 0.001 0.000 0.274 56 G HA3 -0.350 3.610 3.960 0.001 0.000 0.274 56 G C 0.027 174.866 174.900 -0.101 0.000 1.021 56 G CA 0.547 45.600 45.100 -0.079 0.000 0.798 56 G HN 0.496 nan 8.290 nan 0.000 0.507 57 K N -1.755 118.589 120.400 -0.093 0.000 2.221 57 K HA 0.587 4.908 4.320 0.001 0.000 0.243 57 K C 0.622 177.134 176.600 -0.148 0.000 0.968 57 K CA -1.072 55.185 56.287 -0.050 0.000 0.846 57 K CB 1.147 33.677 32.500 0.051 0.000 1.141 57 K HN 0.016 nan 8.250 nan 0.000 0.434 58 Y N 0.434 120.764 120.300 0.050 0.000 2.206 58 Y HA 0.083 4.634 4.550 0.001 0.000 0.292 58 Y C 1.101 177.053 175.900 0.088 0.000 1.123 58 Y CA 1.043 59.172 58.100 0.048 0.000 1.142 58 Y CB 0.581 39.068 38.460 0.044 0.000 1.006 58 Y HN 0.788 nan 8.280 nan 0.000 0.518 59 G N -0.684 108.280 108.800 0.274 0.000 2.177 59 G HA2 0.478 4.438 3.960 0.001 0.000 0.202 59 G HA3 0.478 4.438 3.960 0.001 0.000 0.202 59 G C -1.768 173.353 174.900 0.368 0.000 1.581 59 G CA -0.474 44.806 45.100 0.302 0.000 0.983 59 G HN 0.424 nan 8.290 nan 0.000 0.689 60 A N 2.531 125.555 122.820 0.339 0.000 2.547 60 A HA 0.894 5.214 4.320 0.001 0.000 0.297 60 A C -0.204 177.285 177.584 -0.159 0.000 1.056 60 A CA -0.731 51.393 52.037 0.145 0.000 0.688 60 A CB 1.707 20.743 19.000 0.060 0.000 1.282 60 A HN 1.246 nan 8.150 nan 0.000 0.400 61 R N 2.200 122.247 120.500 -0.754 0.000 2.196 61 R HA 0.200 4.540 4.340 0.001 0.000 0.340 61 R C -0.937 175.062 176.300 -0.501 0.000 1.043 61 R CA -0.437 54.992 56.100 -1.118 0.000 0.883 61 R CB 0.451 29.630 30.300 -1.869 0.000 1.078 61 R HN 0.793 nan 8.270 nan 0.000 0.462 62 D N 3.827 124.044 120.400 -0.305 0.000 2.488 62 D HA -0.043 4.598 4.640 0.001 0.000 0.238 62 D C 0.735 176.934 176.300 -0.167 0.000 1.138 62 D CA 0.439 54.336 54.000 -0.171 0.000 0.873 62 D CB 1.516 42.256 40.800 -0.100 0.000 1.183 62 D HN 0.645 nan 8.370 nan 0.000 0.458 63 A N 4.649 127.397 122.820 -0.119 0.000 1.872 63 A HA -0.160 4.161 4.320 0.001 0.000 0.214 63 A C 1.708 179.251 177.584 -0.068 0.000 1.187 63 A CA 1.291 53.273 52.037 -0.092 0.000 0.614 63 A CB -0.234 18.729 19.000 -0.062 0.000 0.826 63 A HN 0.652 nan 8.150 nan 0.000 0.442 64 D N 0.114 120.481 120.400 -0.054 0.000 2.095 64 D HA -0.147 4.493 4.640 0.001 0.000 0.192 64 D C 2.170 178.446 176.300 -0.040 0.000 0.990 64 D CA 2.603 56.579 54.000 -0.039 0.000 0.836 64 D CB -1.007 39.773 40.800 -0.032 0.000 0.979 64 D HN 0.572 nan 8.370 nan 0.000 0.447 65 T N -2.436 112.091 114.554 -0.045 0.000 3.100 65 T HA 0.076 4.427 4.350 0.001 0.000 0.253 65 T C 0.996 175.670 174.700 -0.042 0.000 1.118 65 T CA 0.162 62.238 62.100 -0.039 0.000 1.058 65 T CB 0.345 69.191 68.868 -0.036 0.000 0.953 65 T HN -0.059 nan 8.240 nan 0.000 0.515 66 K N -0.005 120.349 120.400 -0.076 0.000 3.529 66 K HA -0.129 4.192 4.320 0.001 0.000 0.313 66 K C -0.101 176.442 176.600 -0.095 0.000 1.316 66 K CA 0.525 56.749 56.287 -0.105 0.000 0.988 66 K CB -2.167 30.309 32.500 -0.040 0.000 1.252 66 K HN 0.588 nan 8.250 nan 0.000 0.438 67 I N 1.081 121.626 120.570 -0.041 0.000 2.352 67 I HA 0.058 4.228 4.170 0.001 0.000 0.290 67 I C 0.783 176.961 176.117 0.102 0.000 1.036 67 I CA -0.546 60.808 61.300 0.089 0.000 1.336 67 I CB 0.279 38.288 38.000 0.015 0.000 1.407 67 I HN -0.035 nan 8.210 nan 0.000 0.497 68 W N 6.769 128.239 121.300 0.284 0.000 2.210 68 W HA 0.078 4.739 4.660 0.000 0.000 0.330 68 W C 0.620 177.264 176.519 0.207 0.000 1.334 68 W CA -0.025 57.433 57.345 0.188 0.000 1.227 68 W CB 0.241 29.749 29.460 0.080 0.000 1.178 68 W HN 0.550 nan 8.180 nan 0.000 0.560 69 N N 1.710 120.614 118.700 0.341 0.000 2.741 69 N HA 0.786 5.526 4.740 0.001 0.000 0.310 69 N C 0.518 176.152 175.510 0.208 0.000 1.295 69 N CA -0.038 53.146 53.050 0.223 0.000 0.893 69 N CB 0.153 38.715 38.487 0.124 0.000 1.247 69 N HN 0.691 nan 8.380 nan 0.000 0.596 70 G N -0.674 108.198 108.800 0.120 0.000 2.601 70 G HA2 -0.311 3.650 3.960 0.001 0.000 0.261 70 G HA3 -0.311 3.650 3.960 0.001 0.000 0.261 70 G C 0.629 175.554 174.900 0.042 0.000 1.289 70 G CA 0.512 45.650 45.100 0.064 0.000 0.920 70 G HN 0.674 nan 8.290 nan 0.000 0.571 71 M N -0.587 119.007 119.600 -0.010 0.000 2.213 71 M HA -0.082 4.398 4.480 0.001 0.000 0.263 71 M C 2.765 179.041 176.300 -0.040 0.000 1.062 71 M CA 1.862 57.139 55.300 -0.038 0.000 1.105 71 M CB -0.482 32.077 32.600 -0.067 0.000 1.385 71 M HN 0.361 nan 8.290 nan 0.000 0.417 72 V N 0.242 120.151 119.914 -0.008 0.000 2.343 72 V HA -0.193 3.928 4.120 0.001 0.000 0.247 72 V C 2.570 178.578 176.094 -0.143 0.000 1.051 72 V CA 2.204 64.433 62.300 -0.118 0.000 1.036 72 V CB -1.536 30.235 31.823 -0.086 0.000 0.654 72 V HN 0.622 nan 8.190 nan 0.000 0.451 73 G N -0.628 108.209 108.800 0.062 0.000 2.422 73 G HA2 -0.198 3.762 3.960 0.001 0.000 0.218 73 G HA3 -0.198 3.762 3.960 0.001 0.000 0.218 73 G C 1.461 176.423 174.900 0.103 0.000 1.146 73 G CA 0.524 45.721 45.100 0.160 0.000 0.769 73 G HN 0.469 nan 8.290 nan 0.000 0.547 74 E N 0.387 120.621 120.200 0.056 0.000 2.118 74 E HA -0.070 4.280 4.350 0.001 0.000 0.195 74 E C 2.637 179.212 176.600 -0.041 0.000 0.992 74 E CA 0.598 57.016 56.400 0.029 0.000 0.804 74 E CB -0.223 29.472 29.700 -0.008 0.000 0.741 74 E HN 0.461 nan 8.360 nan 0.000 0.458 75 L N 0.020 121.168 121.223 -0.125 0.000 2.068 75 L HA -0.100 4.240 4.340 0.001 0.000 0.204 75 L C 2.576 179.299 176.870 -0.245 0.000 1.076 75 L CA 0.501 55.230 54.840 -0.184 0.000 0.753 75 L CB -0.506 41.408 42.059 -0.241 0.000 0.910 75 L HN -0.044 nan 8.230 nan 0.000 0.439 76 V N -0.771 118.914 119.914 -0.382 0.000 2.332 76 V HA -0.308 3.813 4.120 0.001 0.000 0.248 76 V C 1.818 177.589 176.094 -0.538 0.000 1.055 76 V CA 1.847 63.805 62.300 -0.570 0.000 1.038 76 V CB -0.674 30.610 31.823 -0.898 0.000 0.651 76 V HN 0.370 nan 8.190 nan 0.000 0.450 77 Y N 0.293 120.569 120.300 -0.040 0.000 2.470 77 Y HA 0.459 5.009 4.550 0.001 0.000 0.284 77 Y C 1.785 177.669 175.900 -0.028 0.000 1.188 77 Y CA -0.025 58.066 58.100 -0.016 0.000 1.269 77 Y CB -0.402 38.064 38.460 0.011 0.000 1.094 77 Y HN 0.317 nan 8.280 nan 0.000 0.518 78 G N 0.499 109.308 108.800 0.015 0.000 2.176 78 G HA2 -0.352 3.609 3.960 0.001 0.000 0.252 78 G HA3 -0.352 3.609 3.960 0.001 0.000 0.252 78 G C 1.139 176.046 174.900 0.011 0.000 1.024 78 G CA 0.620 45.719 45.100 -0.002 0.000 0.755 78 G HN 0.472 nan 8.290 nan 0.000 0.507 79 K N -0.493 119.921 120.400 0.023 0.000 2.314 79 K HA 0.500 4.820 4.320 0.001 0.000 0.198 79 K C 1.258 177.852 176.600 -0.012 0.000 1.045 79 K CA 1.065 57.362 56.287 0.017 0.000 0.988 79 K CB 0.431 32.954 32.500 0.039 0.000 0.783 79 K HN 0.706 nan 8.250 nan 0.000 0.484 80 A N 0.548 123.348 122.820 -0.033 0.000 2.469 80 A HA 0.315 4.635 4.320 0.001 0.000 0.299 80 A C -0.669 176.867 177.584 -0.079 0.000 1.098 80 A CA -0.754 51.252 52.037 -0.052 0.000 0.737 80 A CB 1.255 20.222 19.000 -0.054 0.000 1.312 80 A HN -0.045 nan 8.150 nan 0.000 0.414 81 D N -0.083 120.260 120.400 -0.094 0.000 2.301 81 D HA 0.186 4.826 4.640 0.001 0.000 0.206 81 D C 0.092 176.306 176.300 -0.143 0.000 0.979 81 D CA 1.201 55.126 54.000 -0.126 0.000 0.874 81 D CB 0.716 41.421 40.800 -0.159 0.000 0.968 81 D HN 0.474 nan 8.370 nan 0.000 0.510 82 I N -0.344 120.151 120.570 -0.126 0.000 2.842 82 I HA 0.430 4.601 4.170 0.001 0.000 0.297 82 I C -2.050 174.013 176.117 -0.089 0.000 1.380 82 I CA -0.821 60.409 61.300 -0.116 0.000 1.018 82 I CB 2.166 40.093 38.000 -0.121 0.000 1.311 82 I HN -0.205 nan 8.210 nan 0.000 0.439 83 A N 7.798 130.569 122.820 -0.082 0.000 2.304 83 A HA 0.795 5.116 4.320 0.001 0.000 0.314 83 A C -1.073 176.499 177.584 -0.020 0.000 1.187 83 A CA -0.419 51.582 52.037 -0.059 0.000 0.810 83 A CB 0.715 19.674 19.000 -0.068 0.000 1.183 83 A HN 0.569 nan 8.150 nan 0.000 0.487 84 I N 2.586 123.136 120.570 -0.034 0.000 2.464 84 I HA 0.600 4.770 4.170 0.001 0.000 0.277 84 I C 0.227 176.323 176.117 -0.035 0.000 1.040 84 I CA 0.110 61.386 61.300 -0.041 0.000 1.153 84 I CB 1.171 39.117 38.000 -0.091 0.000 1.274 84 I HN 0.814 nan 8.210 nan 0.000 0.469 85 A N 7.482 130.317 122.820 0.025 0.000 2.511 85 A HA 0.694 5.014 4.320 0.001 0.000 0.293 85 A C -2.778 174.754 177.584 -0.086 0.000 1.098 85 A CA -0.869 51.147 52.037 -0.035 0.000 0.643 85 A CB 1.196 20.154 19.000 -0.071 0.000 1.302 85 A HN 0.329 nan 8.150 nan 0.000 0.446 86 P HA 0.260 nan 4.420 nan 0.000 0.226 86 P C -0.724 176.059 177.300 -0.861 0.000 1.783 86 P CA 0.157 62.451 63.100 -1.344 0.000 0.980 86 P CB -0.464 30.162 31.700 -1.791 0.000 1.967 87 L N 1.741 122.821 121.223 -0.237 0.000 2.260 87 L HA 0.294 4.634 4.340 0.001 0.000 0.289 87 L C 0.117 177.077 176.870 0.150 0.000 1.057 87 L CA 0.218 55.118 54.840 0.101 0.000 0.811 87 L CB 0.548 42.773 42.059 0.276 0.000 1.184 87 L HN -0.061 nan 8.230 nan 0.000 0.429 88 T N 6.504 121.126 114.554 0.113 0.000 2.870 88 T HA 0.319 4.669 4.350 0.001 0.000 0.300 88 T C 0.530 175.081 174.700 -0.249 0.000 0.989 88 T CA 0.046 62.159 62.100 0.023 0.000 1.139 88 T CB 0.050 68.905 68.868 -0.020 0.000 0.920 88 T HN 0.406 nan 8.240 nan 0.000 0.537 89 I N 4.555 124.802 120.570 -0.539 0.000 2.421 89 I HA 0.207 4.377 4.170 0.001 0.000 0.291 89 I C 1.108 176.944 176.117 -0.468 0.000 1.089 89 I CA -0.140 60.559 61.300 -1.001 0.000 1.354 89 I CB 0.115 37.598 38.000 -0.862 0.000 1.413 89 I HN 0.695 nan 8.210 nan 0.000 0.513 90 T N 2.687 117.061 114.554 -0.299 0.000 2.916 90 T HA 0.339 4.689 4.350 0.001 0.000 0.292 90 T C 0.550 175.243 174.700 -0.011 0.000 1.055 90 T CA -0.894 61.149 62.100 -0.094 0.000 1.009 90 T CB 1.967 70.835 68.868 0.000 0.000 1.118 90 T HN 0.382 nan 8.240 nan 0.000 0.497 91 L N 2.293 123.519 121.223 0.006 0.000 1.989 91 L HA -0.019 4.321 4.340 0.001 0.000 0.211 91 L C 2.484 179.402 176.870 0.080 0.000 1.071 91 L CA 1.836 56.696 54.840 0.033 0.000 0.749 91 L CB -0.974 41.098 42.059 0.022 0.000 0.890 91 L HN 0.708 nan 8.230 nan 0.000 0.431 92 V N -0.036 119.943 119.914 0.109 0.000 2.324 92 V HA -0.333 3.788 4.120 0.001 0.000 0.250 92 V C 2.754 178.977 176.094 0.215 0.000 1.060 92 V CA 2.368 64.779 62.300 0.185 0.000 1.042 92 V CB -0.709 31.250 31.823 0.226 0.000 0.650 92 V HN 0.482 nan 8.190 nan 0.000 0.450 93 R N -0.374 120.240 120.500 0.190 0.000 2.093 93 R HA -0.128 4.213 4.340 0.001 0.000 0.224 93 R C 2.316 178.676 176.300 0.101 0.000 1.101 93 R CA 1.198 57.357 56.100 0.099 0.000 0.979 93 R CB -0.252 30.225 30.300 0.294 0.000 0.877 93 R HN 0.477 nan 8.270 nan 0.000 0.441 94 E N 1.363 121.699 120.200 0.228 0.000 2.267 94 E HA -0.192 4.158 4.350 0.001 0.000 0.197 94 E C 1.172 177.801 176.600 0.050 0.000 0.998 94 E CA 1.296 57.816 56.400 0.200 0.000 0.830 94 E CB 0.126 29.924 29.700 0.164 0.000 0.751 94 E HN 0.355 nan 8.360 nan 0.000 0.491 95 E N -0.846 119.372 120.200 0.030 0.000 2.285 95 E HA -0.090 4.260 4.350 0.001 0.000 0.194 95 E C 1.766 178.330 176.600 -0.060 0.000 0.997 95 E CA 1.172 57.576 56.400 0.007 0.000 0.845 95 E CB 0.356 30.089 29.700 0.054 0.000 0.782 95 E HN 0.379 nan 8.360 nan 0.000 0.491 96 V N -1.456 118.358 119.914 -0.167 0.000 3.635 96 V HA 0.282 4.402 4.120 0.001 0.000 0.266 96 V C 0.719 176.596 176.094 -0.361 0.000 1.316 96 V CA -0.303 61.816 62.300 -0.302 0.000 1.060 96 V CB -0.319 31.168 31.823 -0.560 0.000 0.820 96 V HN 0.131 nan 8.190 nan 0.000 0.447 97 I N -3.030 117.331 120.570 -0.348 0.000 3.191 97 I HA 0.732 4.902 4.170 0.001 0.000 0.313 97 I C -1.609 174.304 176.117 -0.341 0.000 1.193 97 I CA -0.818 60.247 61.300 -0.392 0.000 0.968 97 I CB 2.214 39.883 38.000 -0.552 0.000 1.262 97 I HN -0.197 nan 8.210 nan 0.000 0.456 98 D N 1.800 121.999 120.400 -0.334 0.000 2.181 98 D HA 0.597 5.237 4.640 0.001 0.000 0.248 98 D C -1.351 174.760 176.300 -0.315 0.000 1.020 98 D CA 0.279 54.155 54.000 -0.207 0.000 0.891 98 D CB 1.965 42.694 40.800 -0.118 0.000 1.187 98 D HN 0.302 nan 8.370 nan 0.000 0.443 99 F N 0.242 120.175 119.950 -0.027 0.000 2.551 99 F HA 0.239 4.767 4.527 0.001 0.000 0.316 99 F C 0.914 176.723 175.800 0.015 0.000 1.089 99 F CA -0.812 57.188 58.000 -0.001 0.000 0.915 99 F CB 1.614 40.611 39.000 -0.005 0.000 1.186 99 F HN 0.140 nan 8.300 nan 0.000 0.456 100 S N 2.028 117.885 115.700 0.263 0.000 2.634 100 S HA 0.447 4.918 4.470 0.001 0.000 0.261 100 S C -0.068 174.624 174.600 0.154 0.000 1.271 100 S CA -1.018 57.285 58.200 0.171 0.000 0.985 100 S CB 0.652 63.956 63.200 0.174 0.000 0.968 100 S HN 0.382 nan 8.310 nan 0.000 0.568 101 K N 1.200 121.660 120.400 0.100 0.000 2.336 101 K HA 0.275 4.596 4.320 0.001 0.000 0.262 101 K C -2.540 174.100 176.600 0.066 0.000 0.992 101 K CA -1.724 54.596 56.287 0.056 0.000 0.927 101 K CB -0.705 31.818 32.500 0.038 0.000 0.956 101 K HN 0.449 nan 8.250 nan 0.000 0.495 102 P HA -0.049 nan 4.420 nan 0.000 0.265 102 P C 0.129 177.436 177.300 0.013 0.000 1.193 102 P CA 0.250 63.296 63.100 -0.090 0.000 0.765 102 P CB 0.080 31.678 31.700 -0.170 0.000 0.823 103 F N 1.635 121.635 119.950 0.082 0.000 2.721 103 F HA 0.508 5.035 4.527 0.000 0.000 0.301 103 F C 0.339 176.221 175.800 0.136 0.000 1.096 103 F CA -0.258 57.812 58.000 0.116 0.000 1.308 103 F CB 0.120 39.221 39.000 0.168 0.000 1.086 103 F HN 0.123 nan 8.300 nan 0.000 0.587 104 M N 0.543 119.986 119.600 -0.262 0.000 2.365 104 M HA 0.493 4.973 4.480 0.001 0.000 0.288 104 M C -1.719 174.347 176.300 -0.389 0.000 1.152 104 M CA -0.237 54.938 55.300 -0.209 0.000 0.948 104 M CB 2.044 34.577 32.600 -0.112 0.000 1.729 104 M HN -0.117 nan 8.290 nan 0.000 0.487 105 S N 5.081 120.607 115.700 -0.291 0.000 2.549 105 S HA 0.936 5.406 4.470 0.001 0.000 0.297 105 S C -1.054 173.342 174.600 -0.341 0.000 1.115 105 S CA -0.762 57.250 58.200 -0.314 0.000 1.059 105 S CB 1.579 64.659 63.200 -0.200 0.000 1.046 105 S HN 0.617 nan 8.310 nan 0.000 0.506 106 L N -0.614 120.386 121.223 -0.371 0.000 3.041 106 L HA 0.992 5.333 4.340 0.001 0.000 0.278 106 L C -0.592 176.102 176.870 -0.294 0.000 1.051 106 L CA -0.794 53.853 54.840 -0.321 0.000 0.957 106 L CB 0.909 42.717 42.059 -0.417 0.000 1.538 106 L HN 0.799 nan 8.230 nan 0.000 0.393 107 G N -0.112 108.541 108.800 -0.245 0.000 2.698 107 G HA2 0.600 4.560 3.960 0.001 0.000 0.293 107 G HA3 0.600 4.560 3.960 0.001 0.000 0.293 107 G C -1.209 173.543 174.900 -0.246 0.000 1.437 107 G CA -0.821 44.120 45.100 -0.264 0.000 0.852 107 G HN 0.655 nan 8.290 nan 0.000 0.499 108 I N 1.542 121.909 120.570 -0.338 0.000 2.710 108 I HA 0.293 4.463 4.170 0.001 0.000 0.286 108 I C 0.940 176.946 176.117 -0.186 0.000 1.181 108 I CA 0.583 61.710 61.300 -0.290 0.000 1.430 108 I CB 0.976 38.696 38.000 -0.468 0.000 1.367 108 I HN 0.609 nan 8.210 nan 0.000 0.577 109 S N 6.084 121.721 115.700 -0.107 0.000 2.651 109 S HA 0.696 5.167 4.470 0.001 0.000 0.279 109 S C -0.780 173.800 174.600 -0.033 0.000 1.148 109 S CA -1.011 57.157 58.200 -0.054 0.000 0.837 109 S CB 1.663 64.847 63.200 -0.028 0.000 1.138 109 S HN 0.393 nan 8.310 nan 0.000 0.478 110 I N 1.656 122.219 120.570 -0.012 0.000 2.336 110 I HA 0.389 4.559 4.170 0.001 0.000 0.292 110 I C -0.220 175.908 176.117 0.018 0.000 0.991 110 I CA -0.446 60.847 61.300 -0.011 0.000 1.227 110 I CB 1.548 39.535 38.000 -0.020 0.000 1.366 110 I HN 0.620 nan 8.210 nan 0.000 0.466 111 M N 8.692 128.318 119.600 0.044 0.000 2.205 111 M HA 0.615 5.096 4.480 0.001 0.000 0.344 111 M C -1.040 175.309 176.300 0.082 0.000 1.085 111 M CA -0.507 54.850 55.300 0.095 0.000 1.001 111 M CB 1.196 33.909 32.600 0.188 0.000 1.626 111 M HN 0.638 nan 8.290 nan 0.000 0.442 112 I N 1.009 121.619 120.570 0.066 0.000 2.892 112 I HA 0.594 4.765 4.170 0.001 0.000 0.306 112 I C -1.148 175.008 176.117 0.064 0.000 1.078 112 I CA -1.138 60.194 61.300 0.054 0.000 1.032 112 I CB 2.033 40.050 38.000 0.029 0.000 1.229 112 I HN 0.674 nan 8.210 nan 0.000 0.435 113 K N 3.070 123.509 120.400 0.064 0.000 2.249 113 K HA 0.282 4.602 4.320 0.001 0.000 0.280 113 K C -0.389 176.238 176.600 0.044 0.000 1.033 113 K CA -0.474 55.849 56.287 0.058 0.000 0.946 113 K CB 0.811 33.348 32.500 0.062 0.000 1.005 113 K HN 0.577 nan 8.250 nan 0.000 0.469 114 K N 1.704 122.127 120.400 0.038 0.000 2.511 114 K HA -0.067 4.253 4.320 0.001 0.000 0.280 114 K C 0.792 177.408 176.600 0.027 0.000 1.008 114 K CA 1.205 57.510 56.287 0.031 0.000 1.050 114 K CB 0.281 32.797 32.500 0.028 0.000 0.889 114 K HN 0.973 nan 8.250 nan 0.000 0.484 115 G N 2.110 110.924 108.800 0.023 0.000 2.259 115 G HA2 -0.238 3.722 3.960 0.001 0.000 0.217 115 G HA3 -0.238 3.722 3.960 0.001 0.000 0.217 115 G C 0.220 175.132 174.900 0.019 0.000 1.001 115 G CA -0.138 44.974 45.100 0.020 0.000 0.627 115 G HN 0.578 nan 8.290 nan 0.000 0.501 116 T N 4.354 118.921 114.554 0.022 0.000 2.902 116 T HA 0.438 4.789 4.350 0.001 0.000 0.301 116 T C -1.619 173.088 174.700 0.011 0.000 1.012 116 T CA 0.421 62.533 62.100 0.020 0.000 1.151 116 T CB 1.538 70.419 68.868 0.023 0.000 0.946 116 T HN 0.262 nan 8.240 nan 0.000 0.542 117 P HA 0.325 nan 4.420 nan 0.000 0.225 117 P C -0.953 176.343 177.300 -0.006 0.000 1.813 117 P CA -0.096 63.005 63.100 0.002 0.000 1.013 117 P CB -0.214 31.488 31.700 0.003 0.000 1.961 118 I N 2.104 122.668 120.570 -0.009 0.000 2.644 118 I HA 0.160 4.331 4.170 0.001 0.000 0.291 118 I C 0.902 177.009 176.117 -0.016 0.000 1.180 118 I CA -0.617 60.670 61.300 -0.022 0.000 1.040 118 I CB 2.581 40.559 38.000 -0.036 0.000 1.255 118 I HN 0.186 nan 8.210 nan 0.000 0.422 119 E N 3.065 123.254 120.200 -0.018 0.000 2.676 119 E HA 0.237 4.588 4.350 0.001 0.000 0.225 119 E C 0.011 176.606 176.600 -0.010 0.000 0.944 119 E CA -0.197 56.197 56.400 -0.010 0.000 1.156 119 E CB 1.017 30.714 29.700 -0.005 0.000 1.117 119 E HN 0.508 nan 8.360 nan 0.000 0.523 120 S N -0.862 114.826 115.700 -0.019 0.000 2.611 120 S HA 0.642 5.113 4.470 0.001 0.000 0.268 120 S C 0.658 175.247 174.600 -0.019 0.000 1.156 120 S CA -0.395 57.801 58.200 -0.007 0.000 0.817 120 S CB 1.129 64.328 63.200 -0.001 0.000 1.122 120 S HN 0.077 nan 8.310 nan 0.000 0.466 121 A N 0.546 123.386 122.820 0.033 0.000 1.930 121 A HA 0.026 4.346 4.320 0.001 0.000 0.217 121 A C 1.922 179.507 177.584 0.000 0.000 1.175 121 A CA 1.751 53.824 52.037 0.060 0.000 0.627 121 A CB -1.130 18.052 19.000 0.304 0.000 0.815 121 A HN 0.956 nan 8.150 nan 0.000 0.443 122 E N -0.048 120.150 120.200 -0.004 0.000 2.077 122 E HA -0.238 4.112 4.350 0.001 0.000 0.193 122 E C 1.203 177.776 176.600 -0.046 0.000 0.989 122 E CA 1.358 57.740 56.400 -0.030 0.000 0.800 122 E CB -0.115 29.565 29.700 -0.033 0.000 0.746 122 E HN 0.537 nan 8.360 nan 0.000 0.452 123 D N 0.568 120.937 120.400 -0.051 0.000 2.104 123 D HA -0.177 4.463 4.640 0.001 0.000 0.194 123 D C 2.156 178.400 176.300 -0.093 0.000 0.994 123 D CA 0.902 54.867 54.000 -0.058 0.000 0.830 123 D CB -0.263 40.507 40.800 -0.050 0.000 0.959 123 D HN 0.272 nan 8.370 nan 0.000 0.452 124 L N 1.093 122.214 121.223 -0.169 0.000 2.017 124 L HA -0.187 4.154 4.340 0.001 0.000 0.208 124 L C 2.600 179.325 176.870 -0.241 0.000 1.073 124 L CA 1.504 56.154 54.840 -0.317 0.000 0.745 124 L CB -0.587 41.049 42.059 -0.706 0.000 0.894 124 L HN 0.079 nan 8.230 nan 0.000 0.432 125 S N -0.737 114.860 115.700 -0.172 0.000 2.447 125 S HA -0.170 4.300 4.470 0.001 0.000 0.233 125 S C 1.691 176.286 174.600 -0.008 0.000 1.006 125 S CA 0.830 59.013 58.200 -0.029 0.000 0.957 125 S CB -0.265 62.950 63.200 0.024 0.000 0.773 125 S HN 0.385 nan 8.310 nan 0.000 0.507 126 K N 0.911 121.294 120.400 -0.029 0.000 2.387 126 K HA 0.165 4.485 4.320 0.001 0.000 0.198 126 K C 0.173 176.763 176.600 -0.017 0.000 1.022 126 K CA -0.048 56.229 56.287 -0.016 0.000 1.128 126 K CB 0.261 32.751 32.500 -0.018 0.000 0.853 126 K HN 0.691 nan 8.250 nan 0.000 0.523 127 Q N -2.625 117.161 119.800 -0.024 0.000 2.615 127 Q HA 0.261 4.602 4.340 0.001 0.000 0.298 127 Q C 0.204 176.182 176.000 -0.036 0.000 1.023 127 Q CA -0.880 54.910 55.803 -0.021 0.000 0.768 127 Q CB 1.335 30.062 28.738 -0.018 0.000 1.500 127 Q HN -0.139 nan 8.270 nan 0.000 0.441 128 T N -1.697 112.840 114.554 -0.027 0.000 2.969 128 T HA 0.185 4.536 4.350 0.001 0.000 0.258 128 T C 0.414 175.110 174.700 -0.007 0.000 0.962 128 T CA 0.642 62.717 62.100 -0.042 0.000 0.903 128 T CB 0.145 69.010 68.868 -0.005 0.000 1.177 128 T HN 0.601 nan 8.240 nan 0.000 0.511 129 E N 0.658 120.863 120.200 0.008 0.000 2.118 129 E HA 0.007 4.358 4.350 0.001 0.000 0.195 129 E C 0.050 176.674 176.600 0.039 0.000 0.992 129 E CA 0.796 57.210 56.400 0.023 0.000 0.804 129 E CB 0.067 29.779 29.700 0.019 0.000 0.741 129 E HN 0.548 nan 8.360 nan 0.000 0.458 130 I N 1.456 122.050 120.570 0.039 0.000 2.307 130 I HA 0.188 4.358 4.170 0.001 0.000 0.289 130 I C 0.139 176.315 176.117 0.099 0.000 1.021 130 I CA -0.741 60.600 61.300 0.068 0.000 1.224 130 I CB 1.258 39.287 38.000 0.049 0.000 1.376 130 I HN -0.049 nan 8.210 nan 0.000 0.470 131 A N 7.132 130.029 122.820 0.129 0.000 2.346 131 A HA 0.625 4.946 4.320 0.001 0.000 0.252 131 A C -0.829 176.809 177.584 0.089 0.000 1.089 131 A CA 0.121 52.243 52.037 0.141 0.000 0.797 131 A CB 0.361 19.522 19.000 0.268 0.000 1.047 131 A HN 0.727 nan 8.150 nan 0.000 0.494 132 Y N -2.488 117.821 120.300 0.016 0.000 2.558 132 Y HA 0.701 5.252 4.550 0.001 0.000 0.333 132 Y C -0.093 175.769 175.900 -0.062 0.000 1.125 132 Y CA -0.474 57.474 58.100 -0.254 0.000 1.039 132 Y CB 0.624 38.947 38.460 -0.228 0.000 1.331 132 Y HN 1.164 nan 8.280 nan 0.000 0.456 133 G N 0.267 109.097 108.800 0.049 0.000 2.706 133 G HA2 0.679 4.640 3.960 0.001 0.000 0.307 133 G HA3 0.679 4.640 3.960 0.001 0.000 0.307 133 G C -1.226 173.801 174.900 0.213 0.000 1.307 133 G CA -0.379 44.745 45.100 0.039 0.000 0.790 133 G HN 1.262 nan 8.290 nan 0.000 0.503 134 T N -2.624 112.132 114.554 0.336 0.000 2.696 134 T HA 0.678 5.029 4.350 0.001 0.000 0.291 134 T C -0.207 174.857 174.700 0.607 0.000 1.095 134 T CA -0.762 61.569 62.100 0.385 0.000 1.026 134 T CB 1.117 70.195 68.868 0.350 0.000 1.390 134 T HN 0.562 nan 8.240 nan 0.000 0.513 135 L N 1.604 123.093 121.223 0.444 0.000 2.490 135 L HA 0.126 4.466 4.340 0.001 0.000 0.274 135 L C 1.171 178.255 176.870 0.356 0.000 1.201 135 L CA 0.158 55.240 54.840 0.403 0.000 0.869 135 L CB 0.511 42.735 42.059 0.274 0.000 1.123 135 L HN 0.875 nan 8.230 nan 0.000 0.484 136 D N 0.957 121.532 120.400 0.292 0.000 2.384 136 D HA -0.074 4.566 4.640 0.001 0.000 0.222 136 D C 0.217 176.524 176.300 0.011 0.000 0.976 136 D CA 0.553 54.619 54.000 0.110 0.000 0.915 136 D CB 0.343 41.212 40.800 0.116 0.000 0.896 136 D HN 0.378 nan 8.370 nan 0.000 0.523 137 S N -1.945 113.814 115.700 0.099 0.000 2.537 137 S HA 0.652 5.123 4.470 0.001 0.000 0.271 137 S C -0.511 174.165 174.600 0.126 0.000 1.148 137 S CA 0.117 58.370 58.200 0.087 0.000 0.868 137 S CB 1.357 64.614 63.200 0.096 0.000 1.115 137 S HN 0.375 nan 8.310 nan 0.000 0.461 138 G N 1.567 110.431 108.800 0.106 0.000 2.353 138 G HA2 0.142 4.102 3.960 0.001 0.000 0.424 138 G HA3 0.142 4.102 3.960 0.001 0.000 0.424 138 G C 0.572 175.504 174.900 0.054 0.000 1.320 138 G CA 0.473 45.622 45.100 0.082 0.000 0.995 138 G HN 1.705 nan 8.290 nan 0.000 0.580 139 S N -1.320 114.388 115.700 0.013 0.000 2.402 139 S HA -0.081 4.389 4.470 0.001 0.000 0.229 139 S C 2.180 176.800 174.600 0.032 0.000 1.021 139 S CA 2.602 60.811 58.200 0.014 0.000 0.974 139 S CB -0.518 62.666 63.200 -0.026 0.000 0.800 139 S HN 1.001 nan 8.310 nan 0.000 0.484 140 T N 2.301 116.873 114.554 0.030 0.000 2.708 140 T HA -0.060 4.291 4.350 0.001 0.000 0.266 140 T C 1.779 176.653 174.700 0.290 0.000 1.037 140 T CA 1.661 63.822 62.100 0.102 0.000 1.146 140 T CB -0.334 68.582 68.868 0.081 0.000 0.865 140 T HN 0.565 nan 8.240 nan 0.000 0.435 141 K N 0.686 121.234 120.400 0.247 0.000 2.057 141 K HA -0.173 4.147 4.320 0.001 0.000 0.207 141 K C 2.337 178.976 176.600 0.065 0.000 1.049 141 K CA 1.490 57.944 56.287 0.278 0.000 0.931 141 K CB -0.080 32.535 32.500 0.192 0.000 0.714 141 K HN 0.083 nan 8.250 nan 0.000 0.440 142 E N 0.235 120.441 120.200 0.010 0.000 2.110 142 E HA -0.191 4.160 4.350 0.001 0.000 0.193 142 E C 1.607 178.129 176.600 -0.130 0.000 0.988 142 E CA 1.176 57.519 56.400 -0.094 0.000 0.804 142 E CB -0.357 29.328 29.700 -0.025 0.000 0.745 142 E HN 0.392 nan 8.360 nan 0.000 0.458 143 F N -0.331 119.505 119.950 -0.190 0.000 2.069 143 F HA -0.198 4.330 4.527 0.001 0.000 0.298 143 F C 1.765 177.347 175.800 -0.364 0.000 1.113 143 F CA 1.557 59.380 58.000 -0.295 0.000 1.214 143 F CB -0.524 38.237 39.000 -0.399 0.000 0.978 143 F HN 0.036 nan 8.300 nan 0.000 0.474 144 F N 0.678 120.488 119.950 -0.234 0.000 2.134 144 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 144 F C 2.763 178.125 175.800 -0.731 0.000 1.097 144 F CA 1.876 59.697 58.000 -0.299 0.000 1.264 144 F CB -0.830 38.268 39.000 0.163 0.000 1.001 144 F HN -0.095 nan 8.300 nan 0.000 0.479 145 R N 0.597 120.459 120.500 -1.062 0.000 2.096 145 R HA -0.116 4.225 4.340 0.001 0.000 0.235 145 R C 1.994 177.842 176.300 -0.754 0.000 1.127 145 R CA 1.459 56.552 56.100 -1.677 0.000 0.968 145 R CB -0.079 29.459 30.300 -1.271 0.000 0.861 145 R HN 0.221 nan 8.270 nan 0.000 0.440 146 R N -0.337 119.862 120.500 -0.501 0.000 2.280 146 R HA 0.119 4.460 4.340 0.001 0.000 0.195 146 R C 0.734 176.852 176.300 -0.303 0.000 0.935 146 R CA 0.010 55.920 56.100 -0.316 0.000 1.033 146 R CB 0.331 30.491 30.300 -0.233 0.000 0.964 146 R HN -0.014 nan 8.270 nan 0.000 0.489 147 S N 1.109 116.549 115.700 -0.434 0.000 2.549 147 S HA 0.043 4.513 4.470 0.001 0.000 0.283 147 S C 0.763 175.278 174.600 -0.141 0.000 1.320 147 S CA 0.040 58.011 58.200 -0.380 0.000 1.058 147 S CB 0.726 63.557 63.200 -0.615 0.000 0.882 147 S HN 0.169 nan 8.310 nan 0.000 0.498 148 K N 3.164 123.509 120.400 -0.091 0.000 2.358 148 K HA 0.251 4.572 4.320 0.001 0.000 0.200 148 K C -0.162 176.426 176.600 -0.019 0.000 1.030 148 K CA -0.243 56.026 56.287 -0.031 0.000 1.097 148 K CB 0.261 32.743 32.500 -0.031 0.000 0.862 148 K HN 0.552 nan 8.250 nan 0.000 0.534 149 I N 1.872 122.431 120.570 -0.019 0.000 2.598 149 I HA -0.060 4.111 4.170 0.001 0.000 0.284 149 I C 1.783 177.843 176.117 -0.095 0.000 1.140 149 I CA 0.339 61.593 61.300 -0.076 0.000 1.420 149 I CB 0.422 38.345 38.000 -0.129 0.000 1.387 149 I HN 0.145 nan 8.210 nan 0.000 0.553 150 A N 7.149 129.909 122.820 -0.101 0.000 1.896 150 A HA -0.192 4.129 4.320 0.001 0.000 0.220 150 A C 2.212 179.762 177.584 -0.057 0.000 1.206 150 A CA 2.371 54.372 52.037 -0.060 0.000 0.647 150 A CB -0.796 18.166 19.000 -0.063 0.000 0.828 150 A HN 0.612 nan 8.150 nan 0.000 0.455 151 V N -1.137 118.662 119.914 -0.191 0.000 2.343 151 V HA -0.231 3.890 4.120 0.001 0.000 0.247 151 V C 2.342 178.491 176.094 0.092 0.000 1.051 151 V CA 2.093 64.310 62.300 -0.139 0.000 1.036 151 V CB -1.027 30.611 31.823 -0.307 0.000 0.654 151 V HN 0.553 nan 8.190 nan 0.000 0.451 152 F N 0.436 120.489 119.950 0.172 0.000 2.325 152 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 152 F C 2.342 178.342 175.800 0.333 0.000 1.090 152 F CA 0.936 59.111 58.000 0.292 0.000 1.392 152 F CB -0.946 38.070 39.000 0.026 0.000 1.053 152 F HN 0.294 nan 8.300 nan 0.000 0.521 153 D N 0.928 121.534 120.400 0.343 0.000 2.117 153 D HA -0.206 4.434 4.640 0.001 0.000 0.198 153 D C 2.174 178.678 176.300 0.340 0.000 0.982 153 D CA 1.129 55.317 54.000 0.312 0.000 0.828 153 D CB -0.034 40.872 40.800 0.175 0.000 0.967 153 D HN 0.302 nan 8.370 nan 0.000 0.464 154 K N -0.117 120.441 120.400 0.263 0.000 2.057 154 K HA -0.130 4.190 4.320 0.001 0.000 0.207 154 K C 2.495 179.288 176.600 0.322 0.000 1.049 154 K CA 0.953 57.380 56.287 0.232 0.000 0.931 154 K CB -0.041 32.553 32.500 0.158 0.000 0.714 154 K HN 0.156 nan 8.250 nan 0.000 0.440 155 M N -0.353 119.502 119.600 0.424 0.000 2.117 155 M HA -0.195 4.285 4.480 0.001 0.000 0.262 155 M C 2.118 178.730 176.300 0.520 0.000 1.065 155 M CA 1.601 57.216 55.300 0.525 0.000 1.114 155 M CB -0.468 32.461 32.600 0.549 0.000 1.361 155 M HN 0.425 nan 8.290 nan 0.000 0.408 156 W N 1.186 122.695 121.300 0.349 0.000 2.358 156 W HA -0.187 4.473 4.660 -0.000 0.000 0.303 156 W C 1.734 178.370 176.519 0.196 0.000 1.208 156 W CA 1.748 59.257 57.345 0.273 0.000 1.274 156 W CB -0.326 29.309 29.460 0.292 0.000 1.138 156 W HN 0.167 nan 8.180 nan 0.000 0.515 157 T N 0.507 115.128 114.554 0.111 0.000 2.665 157 T HA -0.338 4.012 4.350 0.001 0.000 0.268 157 T C 1.337 175.966 174.700 -0.119 0.000 1.035 157 T CA 2.205 64.272 62.100 -0.055 0.000 1.151 157 T CB -1.012 67.906 68.868 0.083 0.000 0.862 157 T HN 0.424 nan 8.240 nan 0.000 0.438 158 Y N 1.543 121.782 120.300 -0.101 0.000 2.114 158 Y HA -0.118 4.433 4.550 0.001 0.000 0.284 158 Y C 2.368 178.093 175.900 -0.292 0.000 1.143 158 Y CA 1.353 59.355 58.100 -0.163 0.000 1.135 158 Y CB -0.473 37.914 38.460 -0.122 0.000 0.980 158 Y HN 0.084 nan 8.280 nan 0.000 0.499 159 M N 0.945 120.246 119.600 -0.499 0.000 2.082 159 M HA -0.249 4.232 4.480 0.001 0.000 0.258 159 M C 2.379 178.312 176.300 -0.611 0.000 1.069 159 M CA 2.362 57.245 55.300 -0.695 0.000 1.102 159 M CB -0.557 31.867 32.600 -0.292 0.000 1.336 159 M HN 0.384 nan 8.290 nan 0.000 0.404 160 R N -0.487 119.611 120.500 -0.671 0.000 2.237 160 R HA -0.010 4.331 4.340 0.001 0.000 0.219 160 R C 1.153 177.251 176.300 -0.336 0.000 1.080 160 R CA 1.541 57.317 56.100 -0.540 0.000 0.995 160 R CB -0.350 29.368 30.300 -0.971 0.000 0.875 160 R HN 0.220 nan 8.270 nan 0.000 0.462 161 S N 0.444 115.912 115.700 -0.386 0.000 2.505 161 S HA 0.291 4.761 4.470 0.001 0.000 0.216 161 S C 0.657 175.069 174.600 -0.314 0.000 1.018 161 S CA 0.027 58.059 58.200 -0.280 0.000 0.911 161 S CB 0.729 63.795 63.200 -0.223 0.000 0.818 161 S HN 0.522 nan 8.310 nan 0.000 0.497 162 A N 1.970 124.482 122.820 -0.514 0.000 2.540 162 A HA 0.308 4.628 4.320 0.001 0.000 0.239 162 A C 0.171 177.585 177.584 -0.284 0.000 1.061 162 A CA 0.446 52.171 52.037 -0.521 0.000 0.758 162 A CB 0.085 18.562 19.000 -0.871 0.000 0.991 162 A HN 0.389 nan 8.150 nan 0.000 0.502 163 E N 1.957 122.041 120.200 -0.193 0.000 2.274 163 E HA 0.456 4.807 4.350 0.001 0.000 0.269 163 E C -2.447 174.101 176.600 -0.087 0.000 0.891 163 E CA -1.508 54.822 56.400 -0.117 0.000 0.784 163 E CB 1.119 30.767 29.700 -0.088 0.000 1.225 163 E HN 0.699 nan 8.360 nan 0.000 0.412 164 P HA 0.032 nan 4.420 nan 0.000 0.271 164 P C -0.549 176.691 177.300 -0.100 0.000 1.233 164 P CA -0.467 62.590 63.100 -0.072 0.000 0.789 164 P CB 0.651 32.315 31.700 -0.060 0.000 0.951 165 S N 0.059 115.717 115.700 -0.070 0.000 2.558 165 S HA 0.024 4.494 4.470 0.001 0.000 0.293 165 S C 1.008 175.527 174.600 -0.135 0.000 1.292 165 S CA -0.222 57.941 58.200 -0.062 0.000 1.063 165 S CB -0.068 63.170 63.200 0.064 0.000 0.831 165 S HN 0.352 nan 8.310 nan 0.000 0.499 166 V N 3.092 122.817 119.914 -0.315 0.000 3.647 166 V HA 0.443 4.563 4.120 0.001 0.000 0.279 166 V C 0.065 176.000 176.094 -0.265 0.000 1.314 166 V CA -0.212 61.918 62.300 -0.284 0.000 1.125 166 V CB -1.204 30.377 31.823 -0.403 0.000 0.907 166 V HN 0.609 nan 8.190 nan 0.000 0.434 167 F N 1.514 121.518 119.950 0.090 0.000 2.377 167 F HA 0.732 5.260 4.527 0.001 0.000 0.328 167 F C 0.291 176.152 175.800 0.103 0.000 1.094 167 F CA -0.755 57.330 58.000 0.142 0.000 1.093 167 F CB 1.663 40.731 39.000 0.113 0.000 1.214 167 F HN 0.037 nan 8.300 nan 0.000 0.518 168 V N 0.142 120.262 119.914 0.344 0.000 3.001 168 V HA 0.587 4.707 4.120 0.001 0.000 0.314 168 V C 0.349 176.562 176.094 0.198 0.000 1.099 168 V CA -1.159 61.251 62.300 0.184 0.000 0.989 168 V CB 2.142 34.011 31.823 0.077 0.000 1.040 168 V HN 0.784 nan 8.190 nan 0.000 0.434 169 R N 1.096 121.672 120.500 0.127 0.000 2.161 169 R HA 0.220 4.560 4.340 0.001 0.000 0.213 169 R C 0.695 177.078 176.300 0.139 0.000 1.055 169 R CA 1.161 57.334 56.100 0.123 0.000 0.996 169 R CB -0.086 30.262 30.300 0.080 0.000 0.901 169 R HN 0.960 nan 8.270 nan 0.000 0.456 170 T N -4.426 110.204 114.554 0.127 0.000 2.864 170 T HA 0.218 4.569 4.350 0.001 0.000 0.299 170 T C 0.787 175.576 174.700 0.149 0.000 1.166 170 T CA -0.818 61.367 62.100 0.143 0.000 1.007 170 T CB 2.045 70.971 68.868 0.097 0.000 1.219 170 T HN -0.191 nan 8.240 nan 0.000 0.506 171 T N 1.200 115.870 114.554 0.194 0.000 2.746 171 T HA -0.031 4.319 4.350 0.001 0.000 0.267 171 T C 2.372 177.127 174.700 0.092 0.000 1.039 171 T CA 1.741 63.977 62.100 0.225 0.000 1.142 171 T CB -0.837 68.182 68.868 0.252 0.000 0.866 171 T HN 0.851 nan 8.240 nan 0.000 0.444 172 A N 1.404 124.270 122.820 0.077 0.000 1.908 172 A HA -0.181 4.139 4.320 0.001 0.000 0.218 172 A C 2.206 179.778 177.584 -0.021 0.000 1.181 172 A CA 2.041 54.100 52.037 0.038 0.000 0.627 172 A CB -0.613 18.414 19.000 0.045 0.000 0.818 172 A HN 0.661 nan 8.150 nan 0.000 0.445 173 E N -0.534 119.645 120.200 -0.035 0.000 2.106 173 E HA -0.067 4.283 4.350 0.001 0.000 0.192 173 E C 2.020 178.502 176.600 -0.196 0.000 0.984 173 E CA 0.980 57.330 56.400 -0.083 0.000 0.806 173 E CB -0.451 29.220 29.700 -0.048 0.000 0.750 173 E HN 0.480 nan 8.360 nan 0.000 0.458 174 G N 0.652 109.249 108.800 -0.339 0.000 2.418 174 G HA2 -0.214 3.746 3.960 0.001 0.000 0.217 174 G HA3 -0.214 3.746 3.960 0.001 0.000 0.217 174 G C 1.638 176.245 174.900 -0.488 0.000 1.158 174 G CA 0.906 45.508 45.100 -0.829 0.000 0.771 174 G HN 0.224 nan 8.290 nan 0.000 0.545 175 V N 1.588 121.357 119.914 -0.241 0.000 2.307 175 V HA -0.115 4.005 4.120 0.001 0.000 0.245 175 V C 3.344 179.419 176.094 -0.032 0.000 1.045 175 V CA 2.016 64.288 62.300 -0.047 0.000 1.024 175 V CB -0.932 30.904 31.823 0.022 0.000 0.651 175 V HN 0.462 nan 8.190 nan 0.000 0.449 176 A N -0.061 122.726 122.820 -0.056 0.000 1.940 176 A HA -0.290 4.031 4.320 0.001 0.000 0.219 176 A C 2.394 179.941 177.584 -0.060 0.000 1.176 176 A CA 2.262 54.272 52.037 -0.045 0.000 0.631 176 A CB -0.594 18.376 19.000 -0.049 0.000 0.814 176 A HN 0.500 nan 8.150 nan 0.000 0.446 177 R N -0.586 119.841 120.500 -0.121 0.000 2.075 177 R HA -0.078 4.263 4.340 0.001 0.000 0.232 177 R C 1.962 178.255 176.300 -0.011 0.000 1.126 177 R CA 1.627 57.615 56.100 -0.187 0.000 0.963 177 R CB -0.405 29.603 30.300 -0.488 0.000 0.858 177 R HN 0.298 nan 8.270 nan 0.000 0.435 178 V N 0.981 120.981 119.914 0.143 0.000 2.287 178 V HA -0.269 3.851 4.120 0.001 0.000 0.248 178 V C 2.406 178.573 176.094 0.122 0.000 1.053 178 V CA 2.101 64.548 62.300 0.245 0.000 1.027 178 V CB -0.483 31.465 31.823 0.208 0.000 0.646 178 V HN 0.389 nan 8.190 nan 0.000 0.447 179 R N 0.152 120.692 120.500 0.066 0.000 2.081 179 R HA -0.112 4.228 4.340 0.001 0.000 0.235 179 R C 2.119 178.437 176.300 0.030 0.000 1.131 179 R CA 1.125 57.250 56.100 0.042 0.000 0.960 179 R CB -0.247 30.067 30.300 0.024 0.000 0.856 179 R HN 0.360 nan 8.270 nan 0.000 0.436 180 K N 0.086 120.493 120.400 0.012 0.000 2.459 180 K HA 0.109 4.430 4.320 0.001 0.000 0.193 180 K C 1.320 177.926 176.600 0.010 0.000 1.030 180 K CA 0.558 56.846 56.287 0.001 0.000 1.026 180 K CB 0.325 32.813 32.500 -0.021 0.000 0.809 180 K HN -0.030 nan 8.250 nan 0.000 0.504 181 S N 1.134 116.854 115.700 0.034 0.000 2.593 181 S HA 0.043 4.513 4.470 0.001 0.000 0.217 181 S C -0.110 174.527 174.600 0.062 0.000 0.966 181 S CA -0.176 58.057 58.200 0.054 0.000 0.914 181 S CB -0.003 63.267 63.200 0.117 0.000 0.776 181 S HN 0.134 nan 8.310 nan 0.000 0.523 182 K N 0.614 121.044 120.400 0.050 0.000 3.071 182 K HA -0.210 4.111 4.320 0.001 0.000 0.262 182 K C 0.866 177.497 176.600 0.052 0.000 0.977 182 K CA 0.720 57.033 56.287 0.043 0.000 0.721 182 K CB -2.496 30.023 32.500 0.032 0.000 1.293 182 K HN 0.705 nan 8.250 nan 0.000 0.475 183 G N -0.286 108.555 108.800 0.067 0.000 2.159 183 G HA2 -0.334 3.626 3.960 0.001 0.000 0.256 183 G HA3 -0.334 3.626 3.960 0.001 0.000 0.256 183 G C 0.624 175.570 174.900 0.076 0.000 0.977 183 G CA 0.576 45.716 45.100 0.065 0.000 0.652 183 G HN 0.276 nan 8.290 nan 0.000 0.531 184 K N -0.892 119.569 120.400 0.101 0.000 2.374 184 K HA 0.289 4.610 4.320 0.001 0.000 0.196 184 K C -0.189 176.528 176.600 0.194 0.000 1.023 184 K CA -0.147 56.208 56.287 0.114 0.000 1.103 184 K CB 0.413 32.968 32.500 0.092 0.000 0.848 184 K HN 0.568 nan 8.250 nan 0.000 0.528 185 Y N 0.184 120.518 120.300 0.057 0.000 2.396 185 Y HA 0.480 5.030 4.550 0.001 0.000 0.332 185 Y C -1.530 174.436 175.900 0.110 0.000 1.034 185 Y CA -1.367 56.781 58.100 0.080 0.000 1.057 185 Y CB 1.555 40.046 38.460 0.051 0.000 1.220 185 Y HN -0.032 nan 8.280 nan 0.000 0.440 186 A N 5.233 127.764 122.820 -0.481 0.000 2.330 186 A HA 0.614 4.934 4.320 0.001 0.000 0.327 186 A C -2.347 174.971 177.584 -0.444 0.000 1.155 186 A CA -0.545 51.321 52.037 -0.285 0.000 0.803 186 A CB 0.667 19.588 19.000 -0.132 0.000 1.208 186 A HN 0.680 nan 8.150 nan 0.000 0.477 187 Y N 2.221 122.363 120.300 -0.263 0.000 2.341 187 Y HA 0.596 5.146 4.550 -0.000 0.000 0.337 187 Y C -0.854 175.043 175.900 -0.005 0.000 1.014 187 Y CA -1.199 56.840 58.100 -0.102 0.000 1.111 187 Y CB 1.322 39.849 38.460 0.112 0.000 1.194 187 Y HN 0.549 nan 8.280 nan 0.000 0.462 188 L N 8.355 129.378 121.223 -0.333 0.000 2.262 188 L HA 0.547 4.888 4.340 0.001 0.000 0.288 188 L C -0.583 175.996 176.870 -0.485 0.000 1.035 188 L CA -0.407 54.273 54.840 -0.267 0.000 0.820 188 L CB 0.426 42.446 42.059 -0.065 0.000 1.204 188 L HN 0.647 nan 8.230 nan 0.000 0.424 189 L N -0.138 120.884 121.223 -0.335 0.000 2.502 189 L HA 0.639 4.979 4.340 0.001 0.000 0.253 189 L C -0.866 175.940 176.870 -0.106 0.000 1.070 189 L CA -1.116 53.569 54.840 -0.258 0.000 0.871 189 L CB 1.887 43.788 42.059 -0.264 0.000 1.487 189 L HN 0.323 nan 8.230 nan 0.000 0.408 190 E N 0.725 120.893 120.200 -0.052 0.000 2.384 190 E HA 0.085 4.435 4.350 0.001 0.000 0.266 190 E C 0.928 177.544 176.600 0.027 0.000 1.012 190 E CA 0.430 56.807 56.400 -0.039 0.000 0.901 190 E CB 1.397 31.094 29.700 -0.004 0.000 0.967 190 E HN 0.751 nan 8.360 nan 0.000 0.435 191 S N 2.099 117.790 115.700 -0.015 0.000 2.372 191 S HA -0.300 4.170 4.470 0.001 0.000 0.227 191 S C 1.990 176.672 174.600 0.136 0.000 1.044 191 S CA 2.114 60.335 58.200 0.034 0.000 1.050 191 S CB -1.031 62.155 63.200 -0.024 0.000 0.901 191 S HN 0.744 nan 8.310 nan 0.000 0.447 192 T N -0.911 113.737 114.554 0.158 0.000 2.881 192 T HA -0.017 4.334 4.350 0.001 0.000 0.270 192 T C 1.656 176.708 174.700 0.588 0.000 1.068 192 T CA 1.420 63.725 62.100 0.341 0.000 1.131 192 T CB -0.505 68.533 68.868 0.283 0.000 0.871 192 T HN 0.346 nan 8.240 nan 0.000 0.479 193 M N 2.042 121.894 119.600 0.421 0.000 2.236 193 M HA 0.183 4.664 4.480 0.001 0.000 0.266 193 M C 1.928 178.421 176.300 0.323 0.000 1.070 193 M CA 1.211 56.735 55.300 0.373 0.000 1.137 193 M CB -1.099 31.680 32.600 0.298 0.000 1.378 193 M HN 0.362 nan 8.290 nan 0.000 0.426 194 N N -0.365 118.487 118.700 0.253 0.000 2.069 194 N HA -0.201 4.539 4.740 0.001 0.000 0.191 194 N C 1.455 177.096 175.510 0.218 0.000 1.031 194 N CA 1.610 54.782 53.050 0.202 0.000 0.852 194 N CB -0.000 38.570 38.487 0.139 0.000 1.018 194 N HN 0.526 nan 8.380 nan 0.000 0.423 195 E N -0.658 119.716 120.200 0.289 0.000 2.153 195 E HA -0.237 4.114 4.350 0.001 0.000 0.194 195 E C 1.548 178.350 176.600 0.336 0.000 0.988 195 E CA 0.861 57.464 56.400 0.338 0.000 0.811 195 E CB -0.162 29.796 29.700 0.429 0.000 0.746 195 E HN 0.512 nan 8.360 nan 0.000 0.466 196 Y N 1.555 121.951 120.300 0.161 0.000 2.163 196 Y HA -0.201 4.349 4.550 0.001 0.000 0.288 196 Y C 1.979 177.807 175.900 -0.120 0.000 1.136 196 Y CA 1.211 59.160 58.100 -0.252 0.000 1.147 196 Y CB -0.048 38.064 38.460 -0.579 0.000 0.987 196 Y HN -0.053 nan 8.280 nan 0.000 0.509 197 I N 0.698 121.218 120.570 -0.082 0.000 2.361 197 I HA -0.255 3.915 4.170 0.001 0.000 0.251 197 I C 2.311 178.367 176.117 -0.101 0.000 1.133 197 I CA 1.459 62.682 61.300 -0.128 0.000 1.413 197 I CB -1.414 36.623 38.000 0.061 0.000 1.073 197 I HN 0.388 nan 8.210 nan 0.000 0.424 198 E N 0.489 120.683 120.200 -0.010 0.000 2.209 198 E HA -0.216 4.134 4.350 0.001 0.000 0.196 198 E C 1.451 178.046 176.600 -0.009 0.000 0.993 198 E CA 0.839 57.255 56.400 0.027 0.000 0.819 198 E CB 0.225 29.983 29.700 0.096 0.000 0.745 198 E HN 0.444 nan 8.360 nan 0.000 0.477 199 Q N 0.184 119.932 119.800 -0.086 0.000 2.280 199 Q HA 0.080 4.420 4.340 0.001 0.000 0.201 199 Q C -0.330 175.559 176.000 -0.184 0.000 0.890 199 Q CA 0.218 55.962 55.803 -0.098 0.000 0.947 199 Q CB 0.615 29.296 28.738 -0.096 0.000 1.081 199 Q HN 0.005 nan 8.270 nan 0.000 0.502 200 R N 0.823 121.194 120.500 -0.215 0.000 2.460 200 R HA 0.390 4.730 4.340 0.001 0.000 0.303 200 R C 0.146 176.391 176.300 -0.091 0.000 0.968 200 R CA -0.557 55.426 56.100 -0.195 0.000 0.889 200 R CB 1.068 31.215 30.300 -0.255 0.000 1.123 200 R HN -0.057 nan 8.270 nan 0.000 0.455 201 K N 2.688 123.051 120.400 -0.062 0.000 2.319 201 K HA 0.083 4.403 4.320 0.001 0.000 0.265 201 K C -1.394 175.191 176.600 -0.025 0.000 1.000 201 K CA -1.138 55.131 56.287 -0.030 0.000 0.943 201 K CB 0.409 32.898 32.500 -0.019 0.000 0.950 201 K HN 0.296 nan 8.250 nan 0.000 0.485 202 P HA 0.083 nan 4.420 nan 0.000 0.256 202 P C -0.715 176.585 177.300 -0.000 0.000 1.335 202 P CA -0.029 63.069 63.100 -0.003 0.000 0.808 202 P CB -0.444 31.257 31.700 0.003 0.000 1.305 203 c N 0.696 119.292 118.600 -0.006 0.000 4.235 203 c HA -0.116 4.454 4.570 0.001 0.000 0.301 203 c C 1.153 175.251 174.090 0.013 0.000 1.409 203 c CA 0.894 57.224 56.329 0.002 0.000 2.024 203 c CB -3.043 39.471 42.510 0.006 0.000 1.286 203 c HN 0.511 nan 8.230 nan 0.000 0.746 204 D N -0.394 120.015 120.400 0.016 0.000 2.395 204 D HA 0.140 4.780 4.640 0.001 0.000 0.213 204 D C 0.595 176.916 176.300 0.034 0.000 1.110 204 D CA 0.821 54.835 54.000 0.024 0.000 0.835 204 D CB 0.061 40.874 40.800 0.022 0.000 0.965 204 D HN 0.703 nan 8.370 nan 0.000 0.505 205 T N -1.578 112.999 114.554 0.037 0.000 2.942 205 T HA 0.736 5.086 4.350 0.001 0.000 0.289 205 T C 0.082 174.814 174.700 0.054 0.000 1.044 205 T CA -0.941 61.191 62.100 0.053 0.000 1.023 205 T CB 2.270 71.177 68.868 0.066 0.000 1.123 205 T HN 0.250 nan 8.240 nan 0.000 0.512 206 M N -0.380 119.257 119.600 0.063 0.000 2.562 206 M HA 0.556 5.036 4.480 0.001 0.000 0.281 206 M C -1.488 174.852 176.300 0.066 0.000 1.195 206 M CA -1.087 54.251 55.300 0.063 0.000 0.888 206 M CB 2.214 34.844 32.600 0.050 0.000 1.731 206 M HN 0.709 nan 8.290 nan 0.000 0.493 207 K N 1.911 122.354 120.400 0.070 0.000 2.276 207 K HA 0.633 4.953 4.320 0.001 0.000 0.283 207 K C -1.813 174.812 176.600 0.043 0.000 1.044 207 K CA -0.575 55.749 56.287 0.062 0.000 0.944 207 K CB 1.566 34.110 32.500 0.073 0.000 1.012 207 K HN 0.642 nan 8.250 nan 0.000 0.472 208 V N 4.587 124.519 119.914 0.029 0.000 2.656 208 V HA 0.714 4.834 4.120 0.001 0.000 0.307 208 V C -0.152 175.949 176.094 0.011 0.000 1.051 208 V CA 0.848 63.159 62.300 0.019 0.000 0.893 208 V CB 0.905 32.736 31.823 0.014 0.000 0.999 208 V HN 1.179 nan 8.190 nan 0.000 0.426 209 G N 4.312 113.117 108.800 0.010 0.000 2.782 209 G HA2 0.157 4.117 3.960 0.001 0.000 0.228 209 G HA3 0.157 4.117 3.960 0.001 0.000 0.228 209 G C 0.267 175.170 174.900 0.005 0.000 1.372 209 G CA -0.138 44.966 45.100 0.007 0.000 0.862 209 G HN 1.760 nan 8.290 nan 0.000 0.547 210 G N -0.907 107.896 108.800 0.004 0.000 2.588 210 G HA2 0.539 4.500 3.960 0.001 0.000 0.281 210 G HA3 0.539 4.500 3.960 0.001 0.000 0.281 210 G C 0.220 175.114 174.900 -0.010 0.000 1.236 210 G CA -0.037 45.061 45.100 -0.003 0.000 0.969 210 G HN 0.929 nan 8.290 nan 0.000 0.504 211 N N -1.107 117.575 118.700 -0.032 0.000 2.503 211 N HA 0.163 4.904 4.740 0.001 0.000 0.267 211 N C 0.748 176.222 175.510 -0.060 0.000 1.214 211 N CA -0.830 52.180 53.050 -0.066 0.000 0.959 211 N CB 1.348 39.773 38.487 -0.103 0.000 1.142 211 N HN 0.137 nan 8.380 nan 0.000 0.455 212 L N 0.436 121.584 121.223 -0.125 0.000 2.341 212 L HA 0.082 4.423 4.340 0.001 0.000 0.214 212 L C 0.346 177.095 176.870 -0.202 0.000 1.115 212 L CA 1.131 55.905 54.840 -0.111 0.000 0.820 212 L CB -0.777 41.079 42.059 -0.339 0.000 0.944 212 L HN 0.693 nan 8.230 nan 0.000 0.452 213 D N -3.817 116.395 120.400 -0.312 0.000 2.692 213 D HA 0.347 4.987 4.640 0.001 0.000 0.303 213 D C -0.946 175.206 176.300 -0.245 0.000 1.278 213 D CA -0.662 53.162 54.000 -0.294 0.000 0.852 213 D CB 1.032 41.508 40.800 -0.541 0.000 1.375 213 D HN -0.251 nan 8.370 nan 0.000 0.453 214 S N -0.821 114.754 115.700 -0.208 0.000 2.594 214 S HA 0.722 5.192 4.470 0.001 0.000 0.296 214 S C -0.556 173.919 174.600 -0.208 0.000 1.124 214 S CA -0.918 57.167 58.200 -0.192 0.000 1.011 214 S CB 1.513 64.632 63.200 -0.136 0.000 1.016 214 S HN 0.698 nan 8.310 nan 0.000 0.485 215 K N 0.841 121.089 120.400 -0.253 0.000 2.491 215 K HA 0.846 5.167 4.320 0.001 0.000 0.275 215 K C -0.580 175.812 176.600 -0.347 0.000 0.982 215 K CA -1.265 54.858 56.287 -0.272 0.000 0.794 215 K CB 0.784 33.118 32.500 -0.277 0.000 1.488 215 K HN 0.671 nan 8.250 nan 0.000 0.360 216 G N -0.441 108.128 108.800 -0.386 0.000 2.684 216 G HA2 0.555 4.515 3.960 0.001 0.000 0.290 216 G HA3 0.555 4.515 3.960 0.001 0.000 0.290 216 G C -2.026 172.582 174.900 -0.487 0.000 1.425 216 G CA -0.665 44.137 45.100 -0.497 0.000 0.822 216 G HN 0.286 nan 8.290 nan 0.000 0.482 217 Y N -0.379 119.584 120.300 -0.563 0.000 2.334 217 Y HA 0.700 5.250 4.550 0.001 0.000 0.328 217 Y C 0.919 176.420 175.900 -0.666 0.000 1.130 217 Y CA -0.773 56.935 58.100 -0.653 0.000 1.163 217 Y CB 2.002 39.900 38.460 -0.936 0.000 1.207 217 Y HN 0.728 nan 8.280 nan 0.000 0.471 218 G N 2.153 110.969 108.800 0.027 0.000 2.574 218 G HA2 0.579 4.540 3.960 0.001 0.000 0.299 218 G HA3 0.579 4.540 3.960 0.001 0.000 0.299 218 G C -1.485 173.791 174.900 0.627 0.000 1.298 218 G CA -0.851 44.448 45.100 0.333 0.000 0.952 218 G HN 0.363 nan 8.290 nan 0.000 0.477 219 I N 1.403 122.290 120.570 0.528 0.000 2.416 219 I HA 0.427 4.597 4.170 0.001 0.000 0.288 219 I C 0.831 177.054 176.117 0.177 0.000 1.051 219 I CA -0.613 60.867 61.300 0.301 0.000 1.375 219 I CB 0.699 38.800 38.000 0.167 0.000 1.407 219 I HN 0.515 nan 8.210 nan 0.000 0.516 220 A N 5.860 128.694 122.820 0.024 0.000 2.325 220 A HA 0.860 5.180 4.320 0.001 0.000 0.333 220 A C 0.127 177.585 177.584 -0.209 0.000 1.155 220 A CA -0.340 51.547 52.037 -0.248 0.000 0.814 220 A CB 1.079 19.779 19.000 -0.500 0.000 1.206 220 A HN 0.785 nan 8.150 nan 0.000 0.482 221 T N -0.506 113.896 114.554 -0.253 0.000 2.883 221 T HA 0.737 5.087 4.350 0.001 0.000 0.296 221 T C -3.194 171.369 174.700 -0.229 0.000 1.117 221 T CA -2.060 59.923 62.100 -0.195 0.000 1.006 221 T CB 1.409 70.196 68.868 -0.135 0.000 1.191 221 T HN 0.293 nan 8.240 nan 0.000 0.508 222 P HA 0.244 nan 4.420 nan 0.000 0.269 222 P C -0.579 176.615 177.300 -0.176 0.000 1.209 222 P CA -0.432 62.550 63.100 -0.196 0.000 0.776 222 P CB 0.340 31.948 31.700 -0.154 0.000 0.876 223 K N 2.498 122.787 120.400 -0.185 0.000 2.430 223 K HA 0.229 4.549 4.320 0.001 0.000 0.280 223 K C 1.137 177.675 176.600 -0.102 0.000 1.063 223 K CA 1.365 57.565 56.287 -0.144 0.000 1.071 223 K CB -1.374 31.041 32.500 -0.142 0.000 0.899 223 K HN 0.696 nan 8.250 nan 0.000 0.473 224 G N 2.320 111.071 108.800 -0.082 0.000 2.157 224 G HA2 -0.287 3.673 3.960 0.001 0.000 0.248 224 G HA3 -0.287 3.673 3.960 0.001 0.000 0.248 224 G C 0.078 174.943 174.900 -0.058 0.000 0.979 224 G CA 0.331 45.395 45.100 -0.060 0.000 0.650 224 G HN 0.850 nan 8.290 nan 0.000 0.529 225 S N 0.459 116.115 115.700 -0.073 0.000 2.533 225 S HA 0.482 4.952 4.470 0.001 0.000 0.282 225 S C 1.987 176.556 174.600 -0.053 0.000 1.304 225 S CA 0.889 59.047 58.200 -0.070 0.000 1.063 225 S CB 0.895 64.040 63.200 -0.092 0.000 0.881 225 S HN 1.482 nan 8.310 nan 0.000 0.493 226 S N 4.940 120.614 115.700 -0.044 0.000 2.442 226 S HA -0.124 4.346 4.470 0.001 0.000 0.236 226 S C 1.653 176.239 174.600 -0.024 0.000 1.007 226 S CA 0.779 58.962 58.200 -0.028 0.000 0.965 226 S CB -0.495 62.692 63.200 -0.022 0.000 0.773 226 S HN 0.685 nan 8.310 nan 0.000 0.504 227 L N 2.634 123.831 121.223 -0.044 0.000 2.201 227 L HA 0.236 4.577 4.340 0.001 0.000 0.212 227 L C 2.332 179.193 176.870 -0.015 0.000 1.105 227 L CA 1.343 56.159 54.840 -0.040 0.000 0.775 227 L CB -1.364 40.630 42.059 -0.108 0.000 0.913 227 L HN 0.364 nan 8.230 nan 0.000 0.440 228 G N -0.362 108.421 108.800 -0.028 0.000 2.491 228 G HA2 -0.412 3.548 3.960 0.001 0.000 0.218 228 G HA3 -0.412 3.548 3.960 0.001 0.000 0.218 228 G C 1.513 176.420 174.900 0.012 0.000 1.180 228 G CA 0.943 46.035 45.100 -0.014 0.000 0.774 228 G HN 0.580 nan 8.290 nan 0.000 0.562 229 N N 1.128 119.834 118.700 0.011 0.000 2.018 229 N HA -0.159 4.581 4.740 0.001 0.000 0.196 229 N C 2.547 178.075 175.510 0.031 0.000 1.043 229 N CA 1.698 54.760 53.050 0.019 0.000 0.856 229 N CB -0.280 38.216 38.487 0.015 0.000 1.042 229 N HN 0.253 nan 8.380 nan 0.000 0.423 230 A N 0.858 123.702 122.820 0.040 0.000 1.908 230 A HA -0.076 4.244 4.320 0.001 0.000 0.218 230 A C 2.479 180.102 177.584 0.066 0.000 1.181 230 A CA 1.457 53.529 52.037 0.058 0.000 0.627 230 A CB -0.790 18.260 19.000 0.082 0.000 0.818 230 A HN 0.268 nan 8.150 nan 0.000 0.445 231 V N 0.741 120.699 119.914 0.073 0.000 2.515 231 V HA -0.225 3.896 4.120 0.001 0.000 0.250 231 V C 2.406 178.532 176.094 0.053 0.000 1.058 231 V CA 2.205 64.550 62.300 0.076 0.000 1.064 231 V CB -1.040 30.829 31.823 0.077 0.000 0.675 231 V HN 0.774 nan 8.190 nan 0.000 0.461 232 N N 0.417 119.147 118.700 0.050 0.000 2.142 232 N HA -0.114 4.626 4.740 0.001 0.000 0.186 232 N C 1.661 177.189 175.510 0.031 0.000 1.023 232 N CA 1.499 54.579 53.050 0.051 0.000 0.852 232 N CB -0.265 38.251 38.487 0.048 0.000 0.998 232 N HN 0.439 nan 8.380 nan 0.000 0.424 233 L N -0.365 120.871 121.223 0.021 0.000 2.141 233 L HA -0.021 4.319 4.340 0.001 0.000 0.209 233 L C 2.384 179.238 176.870 -0.027 0.000 1.094 233 L CA 1.053 55.896 54.840 0.004 0.000 0.763 233 L CB -0.555 41.511 42.059 0.013 0.000 0.908 233 L HN 0.238 nan 8.230 nan 0.000 0.437 234 A N -0.326 122.475 122.820 -0.033 0.000 1.898 234 A HA -0.115 4.205 4.320 0.001 0.000 0.216 234 A C 2.337 179.842 177.584 -0.131 0.000 1.181 234 A CA 1.404 53.372 52.037 -0.115 0.000 0.620 234 A CB -0.692 18.272 19.000 -0.061 0.000 0.819 234 A HN 0.163 nan 8.150 nan 0.000 0.442 235 V N 0.266 120.156 119.914 -0.040 0.000 2.343 235 V HA -0.253 3.867 4.120 0.001 0.000 0.247 235 V C 2.561 178.655 176.094 -0.001 0.000 1.051 235 V CA 1.930 64.233 62.300 0.004 0.000 1.036 235 V CB -0.705 31.173 31.823 0.092 0.000 0.654 235 V HN 0.564 nan 8.190 nan 0.000 0.451 236 L N -0.324 120.895 121.223 -0.006 0.000 2.056 236 L HA -0.182 4.159 4.340 0.001 0.000 0.207 236 L C 2.586 179.434 176.870 -0.037 0.000 1.078 236 L CA 1.696 56.531 54.840 -0.008 0.000 0.749 236 L CB -0.585 41.473 42.059 -0.002 0.000 0.901 236 L HN 0.287 nan 8.230 nan 0.000 0.433 237 K N 0.911 121.262 120.400 -0.082 0.000 2.026 237 K HA -0.138 4.182 4.320 0.001 0.000 0.208 237 K C 1.995 178.516 176.600 -0.132 0.000 1.048 237 K CA 1.494 57.712 56.287 -0.115 0.000 0.929 237 K CB -0.393 31.993 32.500 -0.189 0.000 0.713 237 K HN 0.132 nan 8.250 nan 0.000 0.439 238 L N 0.759 121.872 121.223 -0.184 0.000 2.083 238 L HA -0.200 4.140 4.340 0.001 0.000 0.209 238 L C 2.297 179.142 176.870 -0.041 0.000 1.083 238 L CA 1.557 56.318 54.840 -0.132 0.000 0.752 238 L CB -0.678 41.298 42.059 -0.137 0.000 0.899 238 L HN 0.359 nan 8.230 nan 0.000 0.433 239 N N 0.050 118.741 118.700 -0.015 0.000 2.106 239 N HA -0.203 4.537 4.740 0.001 0.000 0.188 239 N C 1.772 177.286 175.510 0.007 0.000 1.029 239 N CA 1.328 54.389 53.050 0.019 0.000 0.848 239 N CB 0.031 38.539 38.487 0.035 0.000 1.007 239 N HN 0.162 nan 8.380 nan 0.000 0.423 240 E N 0.374 120.570 120.200 -0.005 0.000 2.204 240 E HA -0.163 4.188 4.350 0.001 0.000 0.195 240 E C 1.612 178.212 176.600 -0.000 0.000 0.990 240 E CA 0.875 57.273 56.400 -0.003 0.000 0.821 240 E CB -0.248 29.448 29.700 -0.008 0.000 0.750 240 E HN 0.668 nan 8.360 nan 0.000 0.477 241 Q N -0.732 119.066 119.800 -0.004 0.000 2.451 241 Q HA 0.091 4.432 4.340 0.001 0.000 0.206 241 Q C 1.023 177.032 176.000 0.014 0.000 0.947 241 Q CA 0.551 56.358 55.803 0.007 0.000 0.937 241 Q CB 0.453 29.197 28.738 0.010 0.000 1.025 241 Q HN 0.396 nan 8.270 nan 0.000 0.511 242 G N 0.867 109.676 108.800 0.015 0.000 2.157 242 G HA2 -0.268 3.692 3.960 0.001 0.000 0.248 242 G HA3 -0.268 3.692 3.960 0.001 0.000 0.248 242 G C 0.563 175.481 174.900 0.031 0.000 0.979 242 G CA 0.282 45.396 45.100 0.024 0.000 0.650 242 G HN 0.372 nan 8.290 nan 0.000 0.529 243 L N 0.450 121.687 121.223 0.023 0.000 2.093 243 L HA 0.127 4.467 4.340 0.001 0.000 0.208 243 L C 2.727 179.612 176.870 0.025 0.000 1.085 243 L CA 2.452 57.304 54.840 0.020 0.000 0.755 243 L CB -0.818 41.245 42.059 0.006 0.000 0.904 243 L HN 0.479 nan 8.230 nan 0.000 0.435 244 L N -0.268 120.980 121.223 0.041 0.000 2.046 244 L HA -0.234 4.107 4.340 0.001 0.000 0.208 244 L C 2.346 179.302 176.870 0.142 0.000 1.077 244 L CA 1.406 56.303 54.840 0.094 0.000 0.747 244 L CB -0.769 41.380 42.059 0.151 0.000 0.896 244 L HN 0.262 nan 8.230 nan 0.000 0.432 245 D N 0.145 120.605 120.400 0.101 0.000 2.144 245 D HA -0.187 4.453 4.640 0.001 0.000 0.200 245 D C 2.092 178.461 176.300 0.115 0.000 0.978 245 D CA 1.059 55.118 54.000 0.098 0.000 0.833 245 D CB -0.022 40.815 40.800 0.061 0.000 0.961 245 D HN 0.283 nan 8.370 nan 0.000 0.470 246 K N 0.878 121.334 120.400 0.092 0.000 2.057 246 K HA -0.097 4.224 4.320 0.001 0.000 0.207 246 K C 2.261 178.939 176.600 0.131 0.000 1.049 246 K CA 0.679 57.020 56.287 0.089 0.000 0.931 246 K CB -0.081 32.452 32.500 0.056 0.000 0.714 246 K HN 0.093 nan 8.250 nan 0.000 0.440 247 L N 0.847 122.160 121.223 0.149 0.000 2.056 247 L HA -0.161 4.179 4.340 0.001 0.000 0.207 247 L C 2.745 179.939 176.870 0.540 0.000 1.078 247 L CA 1.365 56.359 54.840 0.257 0.000 0.749 247 L CB -0.446 41.583 42.059 -0.051 0.000 0.901 247 L HN 0.272 nan 8.230 nan 0.000 0.433 248 K N 0.270 120.940 120.400 0.449 0.000 2.026 248 K HA -0.172 4.149 4.320 0.001 0.000 0.208 248 K C 1.970 178.772 176.600 0.338 0.000 1.048 248 K CA 1.360 57.807 56.287 0.267 0.000 0.929 248 K CB 0.029 32.450 32.500 -0.130 0.000 0.713 248 K HN 0.262 nan 8.250 nan 0.000 0.439 249 N N 1.319 120.201 118.700 0.303 0.000 2.104 249 N HA -0.203 4.538 4.740 0.001 0.000 0.190 249 N C 1.682 177.361 175.510 0.282 0.000 1.024 249 N CA 1.159 54.438 53.050 0.381 0.000 0.853 249 N CB -0.133 38.507 38.487 0.255 0.000 1.008 249 N HN 0.314 nan 8.380 nan 0.000 0.424 250 K N 0.023 120.524 120.400 0.168 0.000 2.002 250 K HA -0.144 4.176 4.320 0.001 0.000 0.209 250 K C 1.666 178.184 176.600 -0.136 0.000 1.048 250 K CA 1.345 57.591 56.287 -0.069 0.000 0.930 250 K CB -0.174 32.175 32.500 -0.252 0.000 0.714 250 K HN 0.165 nan 8.250 nan 0.000 0.438 251 W N -0.802 120.686 121.300 0.313 0.000 2.658 251 W HA 0.056 4.716 4.660 0.000 0.000 0.263 251 W C 1.943 178.577 176.519 0.192 0.000 1.274 251 W CA -0.414 57.078 57.345 0.244 0.000 1.343 251 W CB 0.008 29.603 29.460 0.224 0.000 1.106 251 W HN 0.203 nan 8.180 nan 0.000 0.615 252 W N -1.938 119.389 121.300 0.046 0.000 2.678 252 W HA -0.051 4.609 4.660 -0.001 0.000 0.282 252 W C 1.600 177.846 176.519 -0.454 0.000 1.137 252 W CA 0.841 58.018 57.345 -0.280 0.000 1.515 252 W CB -0.744 28.219 29.460 -0.829 0.000 1.101 252 W HN -0.107 nan 8.180 nan 0.000 0.564 253 Y N 0.310 120.833 120.300 0.371 0.000 2.353 253 Y HA -0.011 4.540 4.550 0.001 0.000 0.294 253 Y C 2.066 178.033 175.900 0.111 0.000 1.135 253 Y CA 0.407 58.626 58.100 0.198 0.000 1.176 253 Y CB -1.170 37.388 38.460 0.164 0.000 1.124 253 Y HN -0.232 nan 8.280 nan 0.000 0.537 254 D N 0.809 121.333 120.400 0.207 0.000 2.149 254 D HA -0.132 4.508 4.640 0.001 0.000 0.198 254 D C 0.974 177.300 176.300 0.042 0.000 0.990 254 D CA 1.478 55.531 54.000 0.089 0.000 0.839 254 D CB -0.211 40.598 40.800 0.014 0.000 0.948 254 D HN 0.333 nan 8.370 nan 0.000 0.460 255 K N 0.453 120.873 120.400 0.032 0.000 2.500 255 K HA 0.272 4.592 4.320 0.001 0.000 0.206 255 K C 0.853 177.471 176.600 0.030 0.000 1.034 255 K CA -0.300 55.998 56.287 0.018 0.000 1.179 255 K CB 1.028 33.536 32.500 0.013 0.000 0.884 255 K HN -0.034 nan 8.250 nan 0.000 0.493 256 G N 1.160 109.991 108.800 0.052 0.000 2.594 256 G HA2 -0.016 3.944 3.960 0.001 0.000 0.243 256 G HA3 -0.016 3.944 3.960 0.001 0.000 0.243 256 G C -0.026 174.882 174.900 0.014 0.000 1.229 256 G CA -0.311 44.809 45.100 0.032 0.000 0.843 256 G HN 0.279 nan 8.290 nan 0.000 0.578 257 E N -0.529 119.662 120.200 -0.014 0.000 2.660 257 E HA 0.190 4.540 4.350 0.001 0.000 0.216 257 E C -0.191 176.409 176.600 -0.000 0.000 0.986 257 E CA -0.321 56.072 56.400 -0.011 0.000 1.037 257 E CB 0.616 30.296 29.700 -0.033 0.000 1.041 257 E HN 0.363 nan 8.360 nan 0.000 0.480 258 c N 0.000 118.610 118.600 0.016 0.000 2.653 258 c HA 0.000 4.570 4.570 0.001 0.000 0.325 258 c CA 0.000 56.343 56.329 0.023 0.000 1.963 258 c CB 0.000 42.523 42.510 0.022 0.000 2.134 258 c HN 0.000 nan 8.230 nan 0.000 0.568