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 1dxq_1_B DATA FIRST_RESID 1 DATA SEQUENCE AARRALIVLA HSEKTSFNYA MKEAAVEALK KRGWEVLESD LYAMNFNPII DATA SEQUENCE SRNDITGELK DSKNFQYPSE SSLAYKEGRL SPDIVAEHKK LEAADLVIFQ DATA SEQUENCE FPLQWFGVPA ILKGWFERVL VAGFAYTYAA MYDNGPFQNK KTLLSITTGG DATA SEQUENCE SGSMYSLQGV HGDMNVILWP IQSGILRFCG FQVLEPQLVY SIGHTPPDAR DATA SEQUENCE MQILEGWKKR LETVWEETPL YFAPSSLFDL NFQAGFLLMK EVQEEQKKNK DATA SEQUENCE FGLSVGHHLG KSIPADNQIK ARK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.167 177.584 -0.695 0.000 1.274 1 A CA 0.000 51.898 52.037 -0.232 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 2 A N 0.377 122.741 122.820 -0.760 0.000 2.304 2 A HA 0.838 5.159 4.320 0.001 0.000 0.301 2 A C 0.662 177.512 177.584 -1.224 0.000 1.132 2 A CA -0.140 51.057 52.037 -1.398 0.000 0.819 2 A CB 0.745 18.904 19.000 -1.402 0.000 1.094 2 A HN 0.375 nan 8.150 nan 0.000 0.492 3 R N 0.290 119.890 120.500 -1.500 0.000 2.939 3 R HA 0.271 4.612 4.340 0.001 0.000 0.092 3 R C -0.558 175.581 176.300 -0.268 0.000 0.560 3 R CA -0.271 55.416 56.100 -0.689 0.000 0.371 3 R CB -0.126 29.907 30.300 -0.445 0.000 0.313 3 R HN 0.802 nan 8.270 nan 0.000 0.321 4 R N 0.414 120.877 120.500 -0.061 0.000 2.404 4 R HA 0.728 5.069 4.340 0.001 0.000 0.291 4 R C -0.626 175.847 176.300 0.288 0.000 1.025 4 R CA -0.270 55.912 56.100 0.136 0.000 0.991 4 R CB 1.606 31.941 30.300 0.058 0.000 1.053 4 R HN 0.482 nan 8.270 nan 0.000 0.479 5 A N 2.671 125.626 122.820 0.224 0.000 2.449 5 A HA 0.547 4.868 4.320 0.001 0.000 0.302 5 A C -1.707 175.862 177.584 -0.026 0.000 1.048 5 A CA -0.692 51.386 52.037 0.068 0.000 0.708 5 A CB 1.541 20.441 19.000 -0.167 0.000 1.274 5 A HN 0.516 nan 8.150 nan 0.000 0.410 6 L N 2.447 123.625 121.223 -0.075 0.000 2.322 6 L HA 0.756 5.097 4.340 0.001 0.000 0.281 6 L C -1.099 175.630 176.870 -0.234 0.000 1.014 6 L CA -0.359 54.408 54.840 -0.121 0.000 0.815 6 L CB 1.018 43.026 42.059 -0.085 0.000 1.247 6 L HN 0.570 nan 8.230 nan 0.000 0.421 7 I N 6.002 126.438 120.570 -0.224 0.000 2.382 7 I HA 0.349 4.520 4.170 0.001 0.000 0.285 7 I C -0.866 175.084 176.117 -0.279 0.000 1.007 7 I CA -0.814 60.334 61.300 -0.254 0.000 1.142 7 I CB 1.769 39.660 38.000 -0.182 0.000 1.289 7 I HN 0.265 nan 8.210 nan 0.000 0.453 8 V N 7.165 126.845 119.914 -0.390 0.000 2.370 8 V HA 0.352 4.473 4.120 0.001 0.000 0.279 8 V C -0.212 175.778 176.094 -0.174 0.000 1.029 8 V CA -0.572 61.497 62.300 -0.386 0.000 0.870 8 V CB 1.713 33.161 31.823 -0.626 0.000 0.984 8 V HN 0.426 nan 8.190 nan 0.000 0.451 9 L N 4.931 126.087 121.223 -0.111 0.000 2.329 9 L HA 0.876 5.217 4.340 0.001 0.000 0.279 9 L C 0.219 177.140 176.870 0.085 0.000 1.014 9 L CA -0.198 54.654 54.840 0.020 0.000 0.814 9 L CB 1.698 43.780 42.059 0.039 0.000 1.257 9 L HN 0.684 nan 8.230 nan 0.000 0.424 10 A N 4.532 127.458 122.820 0.177 0.000 2.802 10 A HA 0.591 4.911 4.320 0.001 0.000 0.344 10 A C -1.063 176.710 177.584 0.315 0.000 1.215 10 A CA -0.279 51.908 52.037 0.250 0.000 0.821 10 A CB -0.426 18.647 19.000 0.123 0.000 1.099 10 A HN 0.747 nan 8.150 nan 0.000 0.479 11 H N 0.863 120.035 119.070 0.170 0.000 3.129 11 H HA 0.216 4.772 4.556 0.001 0.000 0.342 11 H C 0.746 175.872 175.328 -0.337 0.000 1.092 11 H CA 0.189 56.161 56.048 -0.127 0.000 1.310 11 H CB 2.170 31.926 29.762 -0.009 0.000 1.932 11 H HN 0.458 nan 8.280 nan 0.000 0.507 12 S N 2.658 117.945 115.700 -0.689 0.000 2.406 12 S HA -0.009 4.462 4.470 0.001 0.000 0.228 12 S C 0.349 174.917 174.600 -0.054 0.000 1.020 12 S CA 0.376 58.266 58.200 -0.516 0.000 0.965 12 S CB 0.289 63.060 63.200 -0.715 0.000 0.798 12 S HN 0.469 nan 8.310 nan 0.000 0.488 13 E N 1.380 121.686 120.200 0.176 0.000 2.216 13 E HA 0.348 4.699 4.350 0.001 0.000 0.279 13 E C 0.059 176.528 176.600 -0.218 0.000 0.997 13 E CA -0.364 56.032 56.400 -0.007 0.000 0.817 13 E CB 1.572 31.306 29.700 0.056 0.000 1.096 13 E HN 0.361 nan 8.360 nan 0.000 0.393 14 K N 0.927 121.112 120.400 -0.359 0.000 2.487 14 K HA -0.020 4.301 4.320 0.001 0.000 0.192 14 K C 0.907 177.256 176.600 -0.419 0.000 1.027 14 K CA 0.722 56.543 56.287 -0.777 0.000 1.054 14 K CB 0.252 32.300 32.500 -0.754 0.000 0.824 14 K HN 0.478 nan 8.250 nan 0.000 0.510 15 T N -1.769 112.659 114.554 -0.211 0.000 3.105 15 T HA 0.102 4.453 4.350 0.001 0.000 0.253 15 T C 0.542 175.207 174.700 -0.058 0.000 1.047 15 T CA -0.340 61.705 62.100 -0.092 0.000 0.944 15 T CB 0.061 68.895 68.868 -0.058 0.000 1.016 15 T HN 0.101 nan 8.240 nan 0.000 0.544 16 S N 0.135 115.749 115.700 -0.143 0.000 2.652 16 S HA 0.523 4.994 4.470 0.001 0.000 0.270 16 S C 0.563 175.147 174.600 -0.027 0.000 1.243 16 S CA -0.876 57.227 58.200 -0.162 0.000 0.999 16 S CB 0.721 63.519 63.200 -0.671 0.000 0.973 16 S HN 0.078 nan 8.310 nan 0.000 0.544 17 F N 1.661 121.535 119.950 -0.125 0.000 2.234 17 F HA -0.012 4.516 4.527 0.001 0.000 0.299 17 F C 2.130 177.863 175.800 -0.111 0.000 1.087 17 F CA 1.316 59.263 58.000 -0.090 0.000 1.340 17 F CB -0.602 38.346 39.000 -0.085 0.000 1.031 17 F HN 0.635 nan 8.300 nan 0.000 0.500 18 N N -0.751 117.897 118.700 -0.085 0.000 2.205 18 N HA -0.266 4.475 4.740 0.001 0.000 0.186 18 N C 1.801 177.208 175.510 -0.171 0.000 1.015 18 N CA 1.376 54.338 53.050 -0.148 0.000 0.862 18 N CB -0.524 37.945 38.487 -0.030 0.000 0.986 18 N HN 0.397 nan 8.380 nan 0.000 0.429 19 Y N 1.498 121.626 120.300 -0.287 0.000 2.263 19 Y HA -0.006 4.544 4.550 0.001 0.000 0.292 19 Y C 2.303 178.087 175.900 -0.193 0.000 1.130 19 Y CA 1.077 59.053 58.100 -0.206 0.000 1.179 19 Y CB -0.365 37.980 38.460 -0.193 0.000 0.998 19 Y HN 0.029 nan 8.280 nan 0.000 0.532 20 A N 0.423 123.136 122.820 -0.178 0.000 1.851 20 A HA -0.236 4.085 4.320 0.001 0.000 0.216 20 A C 2.191 179.563 177.584 -0.354 0.000 1.195 20 A CA 2.160 54.036 52.037 -0.269 0.000 0.622 20 A CB -0.844 17.935 19.000 -0.368 0.000 0.831 20 A HN 0.430 nan 8.150 nan 0.000 0.444 21 M N -0.352 118.944 119.600 -0.506 0.000 2.255 21 M HA -0.164 4.316 4.480 0.001 0.000 0.259 21 M C 2.019 178.286 176.300 -0.055 0.000 1.071 21 M CA 1.609 56.709 55.300 -0.333 0.000 1.074 21 M CB -1.038 31.245 32.600 -0.527 0.000 1.384 21 M HN 0.466 nan 8.290 nan 0.000 0.415 22 K N 0.568 120.838 120.400 -0.216 0.000 2.005 22 K HA -0.120 4.201 4.320 0.001 0.000 0.206 22 K C 1.723 178.169 176.600 -0.257 0.000 1.044 22 K CA 1.101 57.250 56.287 -0.229 0.000 0.942 22 K CB -0.002 32.260 32.500 -0.396 0.000 0.727 22 K HN 0.197 nan 8.250 nan 0.000 0.439 23 E N 0.907 120.885 120.200 -0.370 0.000 2.085 23 E HA -0.170 4.180 4.350 0.001 0.000 0.194 23 E C 1.992 178.480 176.600 -0.186 0.000 0.994 23 E CA 1.169 57.402 56.400 -0.278 0.000 0.801 23 E CB -0.432 29.114 29.700 -0.256 0.000 0.743 23 E HN 0.381 nan 8.360 nan 0.000 0.453 24 A N 1.887 124.619 122.820 -0.146 0.000 1.869 24 A HA -0.234 4.087 4.320 0.001 0.000 0.218 24 A C 2.501 179.930 177.584 -0.259 0.000 1.203 24 A CA 2.922 54.882 52.037 -0.128 0.000 0.638 24 A CB -0.997 18.010 19.000 0.012 0.000 0.831 24 A HN 0.308 nan 8.150 nan 0.000 0.450 25 A N -0.828 121.808 122.820 -0.307 0.000 1.873 25 A HA -0.070 4.251 4.320 0.001 0.000 0.218 25 A C 2.277 179.637 177.584 -0.374 0.000 1.193 25 A CA 2.160 53.882 52.037 -0.525 0.000 0.629 25 A CB -1.265 17.529 19.000 -0.344 0.000 0.826 25 A HN 0.518 nan 8.150 nan 0.000 0.447 26 V N 0.297 120.057 119.914 -0.256 0.000 2.231 26 V HA -0.364 3.757 4.120 0.001 0.000 0.248 26 V C 2.630 178.615 176.094 -0.182 0.000 1.054 26 V CA 2.642 64.819 62.300 -0.206 0.000 1.015 26 V CB -0.871 30.852 31.823 -0.166 0.000 0.638 26 V HN 0.835 nan 8.190 nan 0.000 0.444 27 E N 0.119 120.220 120.200 -0.166 0.000 2.070 27 E HA -0.296 4.055 4.350 0.001 0.000 0.197 27 E C 2.171 178.686 176.600 -0.142 0.000 1.004 27 E CA 1.799 58.121 56.400 -0.129 0.000 0.805 27 E CB -0.281 29.351 29.700 -0.114 0.000 0.744 27 E HN 0.559 nan 8.360 nan 0.000 0.451 28 A N 1.324 124.017 122.820 -0.210 0.000 1.841 28 A HA -0.181 4.139 4.320 0.001 0.000 0.216 28 A C 2.202 179.662 177.584 -0.207 0.000 1.199 28 A CA 1.515 53.415 52.037 -0.229 0.000 0.621 28 A CB -0.791 17.994 19.000 -0.358 0.000 0.835 28 A HN 0.342 nan 8.150 nan 0.000 0.445 29 L N -0.002 121.034 121.223 -0.312 0.000 2.043 29 L HA -0.218 4.123 4.340 0.001 0.000 0.212 29 L C 2.364 179.234 176.870 0.000 0.000 1.075 29 L CA 2.230 56.871 54.840 -0.331 0.000 0.752 29 L CB -1.441 40.276 42.059 -0.570 0.000 0.891 29 L HN 0.459 nan 8.230 nan 0.000 0.432 30 K N -0.233 120.149 120.400 -0.031 0.000 2.032 30 K HA -0.215 4.105 4.320 0.001 0.000 0.209 30 K C 2.097 178.717 176.600 0.033 0.000 1.048 30 K CA 1.448 57.748 56.287 0.022 0.000 0.927 30 K CB -0.134 32.354 32.500 -0.021 0.000 0.712 30 K HN 0.294 nan 8.250 nan 0.000 0.441 31 K N 0.388 120.789 120.400 0.001 0.000 2.103 31 K HA -0.097 4.224 4.320 0.001 0.000 0.207 31 K C 1.513 178.135 176.600 0.036 0.000 1.048 31 K CA 1.002 57.291 56.287 0.004 0.000 0.930 31 K CB 0.041 32.529 32.500 -0.019 0.000 0.716 31 K HN 0.021 nan 8.250 nan 0.000 0.444 32 R N 0.133 120.687 120.500 0.091 0.000 2.404 32 R HA 0.047 4.387 4.340 0.001 0.000 0.236 32 R C 0.758 177.134 176.300 0.126 0.000 1.044 32 R CA 0.604 56.790 56.100 0.143 0.000 1.133 32 R CB -0.391 30.065 30.300 0.260 0.000 1.142 32 R HN 0.470 nan 8.270 nan 0.000 0.512 33 G N 0.520 109.366 108.800 0.077 0.000 2.168 33 G HA2 -0.271 3.689 3.960 0.001 0.000 0.257 33 G HA3 -0.271 3.689 3.960 0.001 0.000 0.257 33 G C -0.139 174.752 174.900 -0.015 0.000 0.997 33 G CA 0.314 45.415 45.100 0.003 0.000 0.708 33 G HN 0.348 nan 8.290 nan 0.000 0.520 34 W N -0.294 120.946 121.300 -0.099 0.000 1.966 34 W HA 0.607 5.268 4.660 0.001 0.000 0.367 34 W C 0.934 177.396 176.519 -0.095 0.000 1.451 34 W CA -0.150 57.127 57.345 -0.113 0.000 1.538 34 W CB 0.547 29.930 29.460 -0.128 0.000 1.251 34 W HN 0.108 nan 8.180 nan 0.000 0.671 35 E N 0.824 121.156 120.200 0.219 0.000 2.235 35 E HA 0.338 4.688 4.350 0.001 0.000 0.252 35 E C -1.590 175.073 176.600 0.105 0.000 0.886 35 E CA -0.358 56.102 56.400 0.100 0.000 0.767 35 E CB 1.042 30.765 29.700 0.039 0.000 1.205 35 E HN 0.130 nan 8.360 nan 0.000 0.421 36 V N 5.683 125.627 119.914 0.050 0.000 2.465 36 V HA 0.341 4.462 4.120 0.001 0.000 0.279 36 V C 0.234 176.322 176.094 -0.009 0.000 1.045 36 V CA -0.429 61.870 62.300 -0.002 0.000 0.938 36 V CB 1.046 32.834 31.823 -0.058 0.000 0.986 36 V HN 0.612 nan 8.190 nan 0.000 0.467 37 L N 4.980 126.193 121.223 -0.017 0.000 2.334 37 L HA 0.650 4.991 4.340 0.001 0.000 0.276 37 L C -0.119 176.724 176.870 -0.045 0.000 1.014 37 L CA -0.419 54.415 54.840 -0.011 0.000 0.815 37 L CB 1.942 44.011 42.059 0.016 0.000 1.268 37 L HN 0.680 nan 8.230 nan 0.000 0.428 38 E N 1.502 121.680 120.200 -0.037 0.000 2.288 38 E HA 0.456 4.807 4.350 0.001 0.000 0.268 38 E C -1.159 175.408 176.600 -0.055 0.000 0.885 38 E CA -0.717 55.645 56.400 -0.064 0.000 0.767 38 E CB 2.294 31.961 29.700 -0.054 0.000 1.220 38 E HN 0.311 nan 8.360 nan 0.000 0.427 39 S N 1.672 117.307 115.700 -0.108 0.000 2.112 39 S HA 0.062 4.532 4.470 0.001 0.000 0.151 39 S C -0.885 173.637 174.600 -0.130 0.000 1.723 39 S CA -0.600 57.524 58.200 -0.126 0.000 1.263 39 S CB 0.106 63.168 63.200 -0.229 0.000 1.194 39 S HN 0.446 nan 8.310 nan 0.000 0.419 40 D N 2.870 123.253 120.400 -0.028 0.000 2.398 40 D HA 0.103 4.743 4.640 0.001 0.000 0.250 40 D C 1.303 177.639 176.300 0.060 0.000 1.287 40 D CA -0.104 53.920 54.000 0.040 0.000 0.992 40 D CB 0.191 41.058 40.800 0.111 0.000 1.071 40 D HN 0.386 nan 8.370 nan 0.000 0.514 41 L N 3.185 124.414 121.223 0.010 0.000 2.013 41 L HA -0.264 4.076 4.340 0.001 0.000 0.212 41 L C 1.826 178.756 176.870 0.100 0.000 1.073 41 L CA 1.172 56.032 54.840 0.034 0.000 0.753 41 L CB -0.607 41.417 42.059 -0.058 0.000 0.890 41 L HN 0.447 nan 8.230 nan 0.000 0.432 42 Y N 0.055 120.407 120.300 0.087 0.000 2.181 42 Y HA -0.257 4.294 4.550 0.001 0.000 0.288 42 Y C 2.650 178.599 175.900 0.082 0.000 1.146 42 Y CA 1.407 59.558 58.100 0.086 0.000 1.164 42 Y CB -0.482 38.023 38.460 0.076 0.000 0.982 42 Y HN 0.142 nan 8.280 nan 0.000 0.515 43 A N 0.045 123.004 122.820 0.231 0.000 1.835 43 A HA -0.258 4.063 4.320 0.001 0.000 0.215 43 A C 2.158 179.816 177.584 0.124 0.000 1.199 43 A CA 2.095 54.224 52.037 0.153 0.000 0.615 43 A CB -0.953 18.127 19.000 0.133 0.000 0.838 43 A HN 0.452 nan 8.150 nan 0.000 0.444 44 M N -0.973 118.703 119.600 0.127 0.000 2.521 44 M HA -0.130 4.351 4.480 0.001 0.000 0.260 44 M C 0.610 176.991 176.300 0.134 0.000 1.068 44 M CA 1.278 56.659 55.300 0.134 0.000 1.060 44 M CB -0.729 31.974 32.600 0.172 0.000 1.398 44 M HN 0.609 nan 8.290 nan 0.000 0.473 45 N N -0.244 118.525 118.700 0.116 0.000 2.747 45 N HA -0.206 4.535 4.740 0.001 0.000 0.249 45 N C -0.384 175.162 175.510 0.060 0.000 1.107 45 N CA -0.371 52.717 53.050 0.063 0.000 0.707 45 N CB -0.785 37.731 38.487 0.048 0.000 1.054 45 N HN 0.262 nan 8.380 nan 0.000 0.555 46 F N 1.995 121.929 119.950 -0.026 0.000 2.629 46 F HA 0.037 4.564 4.527 0.001 0.000 0.369 46 F C 0.811 176.592 175.800 -0.030 0.000 1.125 46 F CA 0.087 58.087 58.000 -0.000 0.000 1.330 46 F CB 0.325 39.347 39.000 0.037 0.000 1.071 46 F HN 0.121 nan 8.300 nan 0.000 0.595 47 N N 7.426 125.545 118.700 -0.969 0.000 2.408 47 N HA 0.289 5.029 4.740 0.001 0.000 0.257 47 N C -2.065 172.979 175.510 -0.777 0.000 1.064 47 N CA -2.155 50.484 53.050 -0.685 0.000 0.952 47 N CB 1.169 39.375 38.487 -0.469 0.000 1.093 47 N HN 0.303 nan 8.380 nan 0.000 0.490 48 P HA 0.040 nan 4.420 nan 0.000 0.222 48 P C 0.291 177.538 177.300 -0.089 0.000 1.157 48 P CA 0.575 63.616 63.100 -0.098 0.000 0.816 48 P CB 0.587 32.261 31.700 -0.043 0.000 0.813 49 I N 1.266 121.765 120.570 -0.120 0.000 2.588 49 I HA 0.077 4.248 4.170 0.001 0.000 0.283 49 I C 1.059 177.111 176.117 -0.109 0.000 1.119 49 I CA -0.358 60.884 61.300 -0.097 0.000 1.419 49 I CB 0.666 38.617 38.000 -0.081 0.000 1.394 49 I HN -0.113 nan 8.210 nan 0.000 0.562 50 I N 6.602 127.095 120.570 -0.128 0.000 2.331 50 I HA 0.280 4.451 4.170 0.001 0.000 0.292 50 I C 0.101 176.136 176.117 -0.137 0.000 0.998 50 I CA 0.421 61.596 61.300 -0.207 0.000 1.267 50 I CB 0.727 38.483 38.000 -0.407 0.000 1.386 50 I HN 0.814 nan 8.210 nan 0.000 0.476 51 S N 6.155 121.857 115.700 0.004 0.000 2.643 51 S HA 0.383 4.854 4.470 0.001 0.000 0.270 51 S C 0.186 174.967 174.600 0.301 0.000 1.166 51 S CA -1.093 57.187 58.200 0.133 0.000 0.815 51 S CB 1.321 64.541 63.200 0.033 0.000 1.139 51 S HN 0.719 nan 8.310 nan 0.000 0.472 52 R N 0.297 120.882 120.500 0.141 0.000 2.362 52 R HA 0.116 4.457 4.340 0.001 0.000 0.204 52 R C -0.228 176.069 176.300 -0.005 0.000 1.088 52 R CA 0.677 56.762 56.100 -0.025 0.000 1.121 52 R CB -1.164 28.707 30.300 -0.715 0.000 0.954 52 R HN 0.537 nan 8.270 nan 0.000 0.478 53 N N 0.692 119.422 118.700 0.050 0.000 2.325 53 N HA -0.025 4.715 4.740 0.001 0.000 0.182 53 N C 0.362 175.902 175.510 0.050 0.000 1.088 53 N CA 0.289 53.350 53.050 0.018 0.000 0.879 53 N CB 0.324 38.807 38.487 -0.007 0.000 0.983 53 N HN 0.187 nan 8.380 nan 0.000 0.471 54 D N 0.143 120.618 120.400 0.125 0.000 2.371 54 D HA -0.005 4.636 4.640 0.001 0.000 0.221 54 D C -0.084 176.267 176.300 0.085 0.000 0.986 54 D CA 0.714 54.792 54.000 0.130 0.000 0.899 54 D CB 0.361 41.324 40.800 0.271 0.000 0.902 54 D HN 0.228 nan 8.370 nan 0.000 0.530 55 I N 0.144 120.756 120.570 0.069 0.000 2.493 55 I HA 0.148 4.319 4.170 0.001 0.000 0.298 55 I C 0.378 176.504 176.117 0.015 0.000 0.998 55 I CA -0.409 60.913 61.300 0.036 0.000 1.137 55 I CB 2.159 40.186 38.000 0.044 0.000 1.310 55 I HN -0.369 nan 8.210 nan 0.000 0.445 56 T N 3.350 117.907 114.554 0.006 0.000 2.925 56 T HA 0.748 5.099 4.350 0.001 0.000 0.285 56 T C 0.261 174.958 174.700 -0.005 0.000 1.021 56 T CA 0.013 62.111 62.100 -0.003 0.000 1.042 56 T CB 1.512 70.376 68.868 -0.006 0.000 1.037 56 T HN 1.126 nan 8.240 nan 0.000 0.481 57 G N 2.509 111.304 108.800 -0.009 0.000 2.698 57 G HA2 -0.146 3.815 3.960 0.001 0.000 0.233 57 G HA3 -0.146 3.815 3.960 0.001 0.000 0.233 57 G C -0.725 174.171 174.900 -0.007 0.000 1.352 57 G CA -0.403 44.691 45.100 -0.009 0.000 0.879 57 G HN 0.958 nan 8.290 nan 0.000 0.567 58 E N 0.094 120.291 120.200 -0.005 0.000 2.493 58 E HA 0.284 4.635 4.350 0.001 0.000 0.255 58 E C 1.161 177.767 176.600 0.010 0.000 0.999 58 E CA -0.610 55.790 56.400 -0.001 0.000 0.934 58 E CB 0.402 30.101 29.700 -0.001 0.000 0.940 58 E HN 0.442 nan 8.360 nan 0.000 0.473 59 L N 2.630 123.863 121.223 0.016 0.000 2.713 59 L HA -0.015 4.326 4.340 0.001 0.000 0.245 59 L C 1.473 178.384 176.870 0.068 0.000 1.169 59 L CA 1.159 56.030 54.840 0.051 0.000 0.962 59 L CB -1.928 40.156 42.059 0.041 0.000 1.161 59 L HN 0.941 nan 8.230 nan 0.000 0.427 60 K N 0.415 120.837 120.400 0.037 0.000 10.248 60 K HA -0.329 3.991 4.320 0.001 0.000 0.479 60 K C 0.363 176.987 176.600 0.040 0.000 0.461 60 K CA 2.367 58.673 56.287 0.031 0.000 1.712 60 K CB -0.904 31.611 32.500 0.026 0.000 0.800 60 K HN 0.302 nan 8.250 nan 0.000 1.182 61 D N 0.426 120.864 120.400 0.064 0.000 2.460 61 D HA 0.277 4.918 4.640 0.001 0.000 0.268 61 D C -0.210 176.167 176.300 0.129 0.000 1.153 61 D CA 0.288 54.330 54.000 0.070 0.000 0.929 61 D CB 0.851 41.680 40.800 0.049 0.000 1.015 61 D HN 0.394 nan 8.370 nan 0.000 0.502 62 S N 1.574 117.333 115.700 0.099 0.000 2.803 62 S HA 0.103 4.574 4.470 0.001 0.000 0.228 62 S C 1.322 175.968 174.600 0.076 0.000 0.953 62 S CA -0.211 58.044 58.200 0.092 0.000 0.983 62 S CB 0.427 63.630 63.200 0.004 0.000 0.784 62 S HN 0.138 nan 8.310 nan 0.000 0.498 63 K N 2.554 123.008 120.400 0.090 0.000 2.167 63 K HA 0.264 4.585 4.320 0.001 0.000 0.214 63 K C 0.781 177.437 176.600 0.095 0.000 1.024 63 K CA 0.513 56.840 56.287 0.067 0.000 0.951 63 K CB -0.293 32.234 32.500 0.045 0.000 0.907 63 K HN 0.357 nan 8.250 nan 0.000 0.459 64 N N 0.947 119.703 118.700 0.092 0.000 3.209 64 N HA 0.071 4.812 4.740 0.001 0.000 0.309 64 N C -1.217 174.366 175.510 0.122 0.000 1.384 64 N CA -0.378 52.724 53.050 0.086 0.000 1.173 64 N CB -0.510 38.002 38.487 0.043 0.000 1.460 64 N HN -0.010 nan 8.380 nan 0.000 0.534 65 F N 1.406 121.366 119.950 0.017 0.000 2.604 65 F HA 0.032 4.559 4.527 0.001 0.000 0.393 65 F C 0.095 175.920 175.800 0.041 0.000 1.043 65 F CA 0.693 58.708 58.000 0.026 0.000 1.227 65 F CB 0.389 39.410 39.000 0.035 0.000 1.016 65 F HN 0.341 nan 8.300 nan 0.000 0.556 66 Q N 6.258 125.651 119.800 -0.679 0.000 2.275 66 Q HA 0.049 4.390 4.340 0.001 0.000 0.266 66 Q C -0.204 175.348 176.000 -0.746 0.000 1.002 66 Q CA -0.644 54.844 55.803 -0.524 0.000 0.761 66 Q CB 1.592 30.193 28.738 -0.229 0.000 1.255 66 Q HN 0.892 nan 8.270 nan 0.000 0.446 67 Y N 4.838 124.712 120.300 -0.711 0.000 2.181 67 Y HA -0.127 4.423 4.550 0.001 0.000 0.288 67 Y C -0.996 174.794 175.900 -0.183 0.000 1.146 67 Y CA 1.899 59.735 58.100 -0.440 0.000 1.164 67 Y CB -0.334 38.029 38.460 -0.160 0.000 0.982 67 Y HN 0.593 nan 8.280 nan 0.000 0.515 68 P HA -0.211 nan 4.420 nan 0.000 0.215 68 P C 1.943 179.202 177.300 -0.069 0.000 1.157 68 P CA 2.709 65.838 63.100 0.048 0.000 0.868 68 P CB -0.218 31.534 31.700 0.086 0.000 0.788 69 S N -0.704 114.926 115.700 -0.115 0.000 2.357 69 S HA -0.137 4.333 4.470 0.001 0.000 0.221 69 S C 1.935 176.450 174.600 -0.141 0.000 1.031 69 S CA 0.926 59.060 58.200 -0.109 0.000 0.982 69 S CB -1.265 61.875 63.200 -0.100 0.000 0.853 69 S HN 0.020 nan 8.310 nan 0.000 0.458 70 E N 1.823 121.887 120.200 -0.226 0.000 2.171 70 E HA -0.123 4.228 4.350 0.001 0.000 0.197 70 E C 2.518 179.002 176.600 -0.193 0.000 0.997 70 E CA 1.536 57.827 56.400 -0.182 0.000 0.810 70 E CB -0.440 29.141 29.700 -0.198 0.000 0.738 70 E HN 0.840 nan 8.360 nan 0.000 0.467 71 S N 0.344 115.841 115.700 -0.339 0.000 2.404 71 S HA -0.076 4.394 4.470 0.001 0.000 0.223 71 S C 2.202 176.770 174.600 -0.054 0.000 1.040 71 S CA 1.056 59.088 58.200 -0.280 0.000 0.957 71 S CB -0.226 62.655 63.200 -0.532 0.000 0.826 71 S HN 0.224 nan 8.310 nan 0.000 0.491 72 S N 1.996 117.675 115.700 -0.035 0.000 2.423 72 S HA 0.072 4.542 4.470 0.001 0.000 0.231 72 S C 1.874 176.526 174.600 0.086 0.000 1.014 72 S CA 0.711 58.938 58.200 0.045 0.000 0.965 72 S CB -0.695 62.500 63.200 -0.008 0.000 0.785 72 S HN 0.454 nan 8.310 nan 0.000 0.495 73 L N 1.445 122.679 121.223 0.019 0.000 2.095 73 L HA 0.261 4.602 4.340 0.001 0.000 0.204 73 L C 2.655 179.534 176.870 0.016 0.000 1.080 73 L CA 1.810 56.657 54.840 0.011 0.000 0.759 73 L CB -1.639 40.410 42.059 -0.016 0.000 0.914 73 L HN 0.435 nan 8.230 nan 0.000 0.439 74 A N -0.883 121.946 122.820 0.015 0.000 1.972 74 A HA -0.290 4.031 4.320 0.001 0.000 0.219 74 A C 2.117 179.727 177.584 0.042 0.000 1.169 74 A CA 1.493 53.539 52.037 0.016 0.000 0.635 74 A CB -0.884 18.121 19.000 0.008 0.000 0.810 74 A HN 0.611 nan 8.150 nan 0.000 0.446 75 Y N 1.034 121.322 120.300 -0.021 0.000 2.089 75 Y HA -0.197 4.354 4.550 0.001 0.000 0.282 75 Y C 2.160 178.055 175.900 -0.007 0.000 1.139 75 Y CA 2.280 60.378 58.100 -0.002 0.000 1.123 75 Y CB -0.422 38.049 38.460 0.018 0.000 0.980 75 Y HN 0.288 nan 8.280 nan 0.000 0.493 76 K N 0.093 120.389 120.400 -0.173 0.000 2.103 76 K HA -0.179 4.142 4.320 0.001 0.000 0.207 76 K C 1.676 178.163 176.600 -0.188 0.000 1.048 76 K CA 1.823 57.974 56.287 -0.227 0.000 0.930 76 K CB -0.216 32.253 32.500 -0.051 0.000 0.716 76 K HN 0.459 nan 8.250 nan 0.000 0.444 77 E N 0.031 120.161 120.200 -0.116 0.000 2.494 77 E HA 0.014 4.364 4.350 0.001 0.000 0.193 77 E C 0.533 177.074 176.600 -0.098 0.000 1.074 77 E CA 0.071 56.419 56.400 -0.086 0.000 0.867 77 E CB 0.188 29.860 29.700 -0.047 0.000 0.924 77 E HN 0.473 nan 8.360 nan 0.000 0.502 78 G N 2.406 111.112 108.800 -0.156 0.000 2.296 78 G HA2 -0.362 3.598 3.960 0.001 0.000 0.282 78 G HA3 -0.362 3.598 3.960 0.001 0.000 0.282 78 G C 0.522 175.382 174.900 -0.066 0.000 1.014 78 G CA 0.392 45.412 45.100 -0.134 0.000 0.812 78 G HN 0.290 nan 8.290 nan 0.000 0.508 79 R N -0.763 119.711 120.500 -0.043 0.000 2.893 79 R HA 0.426 4.767 4.340 0.001 0.000 0.317 79 R C 0.584 176.883 176.300 -0.002 0.000 1.239 79 R CA -0.314 55.774 56.100 -0.020 0.000 1.128 79 R CB 0.338 30.628 30.300 -0.015 0.000 1.377 79 R HN 0.373 nan 8.270 nan 0.000 0.583 80 L N 0.437 121.661 121.223 0.003 0.000 2.343 80 L HA 0.226 4.567 4.340 0.001 0.000 0.275 80 L C 0.711 177.579 176.870 -0.004 0.000 1.056 80 L CA -0.397 54.453 54.840 0.016 0.000 0.804 80 L CB 1.736 43.822 42.059 0.045 0.000 1.203 80 L HN 0.136 nan 8.230 nan 0.000 0.440 81 S N 3.801 119.504 115.700 0.004 0.000 2.573 81 S HA 0.009 4.480 4.470 0.001 0.000 0.297 81 S C -1.164 173.427 174.600 -0.014 0.000 1.280 81 S CA -0.905 57.295 58.200 0.000 0.000 1.061 81 S CB 0.600 63.807 63.200 0.011 0.000 0.812 81 S HN 0.494 nan 8.310 nan 0.000 0.500 82 P HA -0.155 nan 4.420 nan 0.000 0.218 82 P C 0.917 178.227 177.300 0.016 0.000 1.148 82 P CA 1.364 64.464 63.100 0.000 0.000 0.822 82 P CB -0.122 31.583 31.700 0.009 0.000 0.784 83 D N 0.140 120.563 120.400 0.039 0.000 2.224 83 D HA -0.103 4.537 4.640 0.001 0.000 0.205 83 D C 2.029 178.407 176.300 0.131 0.000 0.965 83 D CA 0.684 54.748 54.000 0.107 0.000 0.852 83 D CB -0.966 39.909 40.800 0.125 0.000 0.947 83 D HN 0.261 nan 8.370 nan 0.000 0.494 84 I N 0.522 121.110 120.570 0.030 0.000 2.406 84 I HA -0.168 4.003 4.170 0.001 0.000 0.249 84 I C 2.512 178.418 176.117 -0.350 0.000 1.122 84 I CA 0.295 61.538 61.300 -0.095 0.000 1.431 84 I CB 0.078 38.006 38.000 -0.119 0.000 1.087 84 I HN -0.133 nan 8.210 nan 0.000 0.424 85 V N 1.190 120.960 119.914 -0.241 0.000 2.307 85 V HA -0.278 3.843 4.120 0.001 0.000 0.245 85 V C 2.838 178.896 176.094 -0.059 0.000 1.045 85 V CA 1.840 64.011 62.300 -0.215 0.000 1.024 85 V CB -1.200 30.579 31.823 -0.073 0.000 0.651 85 V HN 0.474 nan 8.190 nan 0.000 0.449 86 A N 0.185 123.008 122.820 0.006 0.000 1.909 86 A HA -0.332 3.989 4.320 0.001 0.000 0.221 86 A C 2.169 179.821 177.584 0.113 0.000 1.223 86 A CA 2.368 54.447 52.037 0.070 0.000 0.658 86 A CB -0.592 18.465 19.000 0.093 0.000 0.831 86 A HN 0.571 nan 8.150 nan 0.000 0.462 87 E N -0.517 119.754 120.200 0.118 0.000 2.031 87 E HA -0.181 4.169 4.350 0.001 0.000 0.193 87 E C 1.821 178.603 176.600 0.303 0.000 0.994 87 E CA 1.549 58.084 56.400 0.226 0.000 0.800 87 E CB -0.900 28.920 29.700 0.200 0.000 0.752 87 E HN 0.884 nan 8.360 nan 0.000 0.447 88 H N 0.843 119.963 119.070 0.082 0.000 2.357 88 H HA -0.111 4.446 4.556 0.001 0.000 0.296 88 H C 2.140 177.577 175.328 0.181 0.000 1.108 88 H CA 1.349 57.436 56.048 0.065 0.000 1.273 88 H CB 0.105 29.679 29.762 -0.313 0.000 1.367 88 H HN 0.097 nan 8.280 nan 0.000 0.498 89 K N 0.841 121.393 120.400 0.254 0.000 2.097 89 K HA -0.123 4.198 4.320 0.001 0.000 0.206 89 K C 2.131 178.851 176.600 0.199 0.000 1.049 89 K CA 1.087 57.492 56.287 0.197 0.000 0.933 89 K CB 0.046 32.625 32.500 0.132 0.000 0.717 89 K HN 0.314 nan 8.250 nan 0.000 0.442 90 K N 0.890 121.415 120.400 0.210 0.000 2.001 90 K HA -0.058 4.263 4.320 0.001 0.000 0.208 90 K C 2.176 178.902 176.600 0.209 0.000 1.048 90 K CA 1.001 57.399 56.287 0.185 0.000 0.932 90 K CB -0.184 32.427 32.500 0.185 0.000 0.715 90 K HN 0.047 nan 8.250 nan 0.000 0.437 91 L N 1.214 122.612 121.223 0.292 0.000 2.013 91 L HA -0.248 4.092 4.340 0.001 0.000 0.212 91 L C 2.534 179.530 176.870 0.211 0.000 1.073 91 L CA 1.451 56.442 54.840 0.253 0.000 0.753 91 L CB -0.363 41.904 42.059 0.347 0.000 0.890 91 L HN 0.316 nan 8.230 nan 0.000 0.432 92 E N -0.423 119.968 120.200 0.319 0.000 2.160 92 E HA -0.238 4.113 4.350 0.001 0.000 0.195 92 E C 2.051 178.760 176.600 0.182 0.000 0.991 92 E CA 1.246 57.818 56.400 0.287 0.000 0.810 92 E CB 0.047 29.937 29.700 0.317 0.000 0.742 92 E HN 0.512 nan 8.360 nan 0.000 0.466 93 A N 0.564 123.476 122.820 0.154 0.000 1.984 93 A HA 0.361 4.682 4.320 0.001 0.000 0.214 93 A C 1.239 178.881 177.584 0.096 0.000 1.173 93 A CA 0.517 52.619 52.037 0.109 0.000 0.673 93 A CB -0.078 18.978 19.000 0.093 0.000 0.830 93 A HN 0.276 nan 8.150 nan 0.000 0.453 94 A N 0.370 123.255 122.820 0.108 0.000 2.511 94 A HA 0.335 4.656 4.320 0.001 0.000 0.242 94 A C 0.399 178.066 177.584 0.138 0.000 1.069 94 A CA 0.248 52.351 52.037 0.109 0.000 0.763 94 A CB 0.152 19.207 19.000 0.091 0.000 1.001 94 A HN 0.378 nan 8.150 nan 0.000 0.498 95 D N 0.205 120.700 120.400 0.159 0.000 2.338 95 D HA 0.103 4.743 4.640 0.001 0.000 0.208 95 D C -0.202 176.334 176.300 0.393 0.000 0.997 95 D CA 0.726 54.847 54.000 0.202 0.000 0.880 95 D CB 0.385 41.143 40.800 -0.071 0.000 0.980 95 D HN 0.381 nan 8.370 nan 0.000 0.509 96 L N 1.331 122.742 121.223 0.314 0.000 2.406 96 L HA 0.360 4.701 4.340 0.001 0.000 0.272 96 L C -1.353 175.546 176.870 0.049 0.000 0.980 96 L CA -0.716 54.286 54.840 0.271 0.000 0.831 96 L CB 2.074 44.257 42.059 0.206 0.000 1.253 96 L HN -0.362 nan 8.230 nan 0.000 0.406 97 V N 6.614 126.512 119.914 -0.027 0.000 2.370 97 V HA 0.517 4.637 4.120 0.001 0.000 0.283 97 V C 0.095 175.940 176.094 -0.415 0.000 1.023 97 V CA -0.339 61.795 62.300 -0.277 0.000 0.857 97 V CB 1.358 32.966 31.823 -0.358 0.000 0.985 97 V HN 0.632 nan 8.190 nan 0.000 0.443 98 I N 5.065 125.356 120.570 -0.466 0.000 2.378 98 I HA 0.490 4.661 4.170 0.001 0.000 0.291 98 I C -1.015 174.827 176.117 -0.459 0.000 0.992 98 I CA -0.267 60.843 61.300 -0.318 0.000 1.154 98 I CB 1.615 39.544 38.000 -0.118 0.000 1.315 98 I HN 0.411 nan 8.210 nan 0.000 0.448 99 F N 4.365 124.307 119.950 -0.013 0.000 2.388 99 F HA 0.434 4.962 4.527 0.001 0.000 0.358 99 F C 0.230 176.075 175.800 0.075 0.000 1.122 99 F CA -0.697 57.325 58.000 0.037 0.000 1.056 99 F CB 1.394 40.480 39.000 0.144 0.000 1.155 99 F HN 0.366 nan 8.300 nan 0.000 0.461 100 Q N 5.470 125.389 119.800 0.199 0.000 2.325 100 Q HA 0.684 5.025 4.340 0.001 0.000 0.262 100 Q C -1.380 174.757 176.000 0.227 0.000 0.968 100 Q CA -0.561 55.280 55.803 0.064 0.000 0.877 100 Q CB 1.036 29.763 28.738 -0.020 0.000 1.253 100 Q HN 0.526 nan 8.270 nan 0.000 0.448 101 F N 1.485 121.424 119.950 -0.018 0.000 2.769 101 F HA 0.726 5.254 4.527 0.001 0.000 0.313 101 F C -3.058 172.737 175.800 -0.008 0.000 1.146 101 F CA -2.085 55.925 58.000 0.016 0.000 0.934 101 F CB 1.092 40.104 39.000 0.021 0.000 1.283 101 F HN 0.328 nan 8.300 nan 0.000 0.443 102 P HA 0.262 nan 4.420 nan 0.000 0.292 102 P C -0.781 176.643 177.300 0.208 0.000 1.287 102 P CA -0.149 63.006 63.100 0.092 0.000 0.800 102 P CB 2.043 33.810 31.700 0.111 0.000 0.945 103 L N 3.989 125.234 121.223 0.036 0.000 2.559 103 L HA 0.009 4.349 4.340 0.001 0.000 0.274 103 L C 0.106 177.036 176.870 0.101 0.000 1.205 103 L CA 1.316 56.223 54.840 0.112 0.000 0.907 103 L CB -0.467 41.548 42.059 -0.073 0.000 1.153 103 L HN 0.361 nan 8.230 nan 0.000 0.490 104 Q N 4.880 124.778 119.800 0.162 0.000 2.290 104 Q HA 0.207 4.547 4.340 0.001 0.000 0.269 104 Q C -1.221 174.925 176.000 0.243 0.000 1.016 104 Q CA -0.593 55.264 55.803 0.090 0.000 0.754 104 Q CB 1.024 29.822 28.738 0.099 0.000 1.247 104 Q HN 0.747 nan 8.270 nan 0.000 0.451 105 W N 3.458 124.888 121.300 0.218 0.000 6.111 105 W HA -0.286 4.375 4.660 0.001 0.000 0.409 105 W C -0.550 176.204 176.519 0.392 0.000 1.586 105 W CA -0.136 57.358 57.345 0.250 0.000 1.027 105 W CB -1.312 28.215 29.460 0.113 0.000 2.784 105 W HN 0.864 nan 8.180 nan 0.000 1.485 106 F N -1.522 118.583 119.950 0.259 0.000 3.048 106 F HA -0.253 4.275 4.527 0.001 0.000 0.287 106 F C 1.274 177.193 175.800 0.199 0.000 0.796 106 F CA 1.649 59.785 58.000 0.227 0.000 1.111 106 F CB -1.606 37.527 39.000 0.221 0.000 1.320 106 F HN 0.318 nan 8.300 nan 0.000 0.430 107 G N -1.409 107.596 108.800 0.341 0.000 2.815 107 G HA2 0.527 4.488 3.960 0.001 0.000 0.305 107 G HA3 0.527 4.488 3.960 0.001 0.000 0.305 107 G C -1.084 173.919 174.900 0.172 0.000 1.277 107 G CA -0.063 45.179 45.100 0.237 0.000 0.795 107 G HN 0.182 nan 8.290 nan 0.000 0.528 108 V N 1.084 120.997 119.914 -0.002 0.000 2.834 108 V HA 0.545 4.665 4.120 0.001 0.000 0.301 108 V C -1.953 174.030 176.094 -0.186 0.000 1.066 108 V CA -1.568 60.518 62.300 -0.356 0.000 1.052 108 V CB 1.542 33.145 31.823 -0.367 0.000 1.021 108 V HN 0.504 nan 8.190 nan 0.000 0.480 109 P HA 0.203 nan 4.420 nan 0.000 0.271 109 P C 0.360 177.635 177.300 -0.041 0.000 1.216 109 P CA 0.418 63.487 63.100 -0.052 0.000 0.776 109 P CB 0.842 32.543 31.700 0.001 0.000 0.881 110 A N 3.972 126.809 122.820 0.029 0.000 1.896 110 A HA -0.261 4.060 4.320 0.001 0.000 0.220 110 A C 2.037 179.614 177.584 -0.011 0.000 1.206 110 A CA 1.967 54.016 52.037 0.019 0.000 0.647 110 A CB -1.706 17.318 19.000 0.040 0.000 0.828 110 A HN 0.682 nan 8.150 nan 0.000 0.455 111 I N -1.022 119.531 120.570 -0.028 0.000 2.335 111 I HA -0.222 3.949 4.170 0.001 0.000 0.251 111 I C 2.360 178.467 176.117 -0.016 0.000 1.129 111 I CA 1.338 62.608 61.300 -0.050 0.000 1.402 111 I CB -0.049 37.816 38.000 -0.224 0.000 1.069 111 I HN 0.473 nan 8.210 nan 0.000 0.424 112 L N 0.453 121.602 121.223 -0.124 0.000 2.044 112 L HA -0.231 4.109 4.340 0.001 0.000 0.205 112 L C 2.548 179.188 176.870 -0.383 0.000 1.075 112 L CA 1.386 56.038 54.840 -0.314 0.000 0.747 112 L CB -0.383 41.387 42.059 -0.482 0.000 0.903 112 L HN 0.149 nan 8.230 nan 0.000 0.435 113 K N 0.381 120.657 120.400 -0.207 0.000 2.059 113 K HA -0.195 4.126 4.320 0.001 0.000 0.212 113 K C 1.814 178.450 176.600 0.060 0.000 1.050 113 K CA 1.931 58.213 56.287 -0.009 0.000 0.927 113 K CB -1.024 31.502 32.500 0.044 0.000 0.714 113 K HN 0.379 nan 8.250 nan 0.000 0.447 114 G N -0.483 108.357 108.800 0.066 0.000 2.469 114 G HA2 -0.301 3.659 3.960 0.001 0.000 0.219 114 G HA3 -0.301 3.659 3.960 0.001 0.000 0.219 114 G C 1.462 176.526 174.900 0.273 0.000 1.150 114 G CA 0.963 46.143 45.100 0.134 0.000 0.763 114 G HN 0.590 nan 8.290 nan 0.000 0.561 115 W N 0.742 122.095 121.300 0.087 0.000 2.338 115 W HA -0.028 4.633 4.660 0.001 0.000 0.304 115 W C 2.150 178.726 176.519 0.095 0.000 1.212 115 W CA 1.287 58.676 57.345 0.072 0.000 1.264 115 W CB -0.256 29.018 29.460 -0.310 0.000 1.142 115 W HN 0.129 nan 8.180 nan 0.000 0.512 116 F N 1.050 121.187 119.950 0.313 0.000 2.051 116 F HA -0.184 4.344 4.527 0.001 0.000 0.296 116 F C 2.375 178.196 175.800 0.034 0.000 1.122 116 F CA 2.050 60.131 58.000 0.135 0.000 1.201 116 F CB -1.494 37.553 39.000 0.078 0.000 0.978 116 F HN -0.049 nan 8.300 nan 0.000 0.472 117 E N -0.437 119.910 120.200 0.244 0.000 2.219 117 E HA -0.210 4.141 4.350 0.001 0.000 0.198 117 E C 2.249 178.908 176.600 0.098 0.000 0.998 117 E CA 1.022 57.490 56.400 0.114 0.000 0.818 117 E CB -0.106 29.619 29.700 0.042 0.000 0.741 117 E HN 0.406 nan 8.360 nan 0.000 0.477 118 R N -0.255 120.312 120.500 0.111 0.000 2.167 118 R HA 0.071 4.412 4.340 0.001 0.000 0.201 118 R C 2.358 178.725 176.300 0.112 0.000 1.024 118 R CA 0.366 56.543 56.100 0.128 0.000 1.053 118 R CB 0.195 30.577 30.300 0.137 0.000 0.987 118 R HN 0.022 nan 8.270 nan 0.000 0.493 119 V N 2.019 121.899 119.914 -0.056 0.000 2.346 119 V HA -0.062 4.059 4.120 0.001 0.000 0.244 119 V C 1.415 177.638 176.094 0.215 0.000 1.037 119 V CA 1.018 63.252 62.300 -0.111 0.000 1.029 119 V CB -0.201 31.096 31.823 -0.877 0.000 0.663 119 V HN 0.197 nan 8.190 nan 0.000 0.454 120 L N 2.133 123.453 121.223 0.160 0.000 2.400 120 L HA 0.134 4.474 4.340 0.001 0.000 0.262 120 L C -0.350 176.735 176.870 0.359 0.000 1.309 120 L CA -0.133 54.891 54.840 0.307 0.000 1.186 120 L CB -0.646 41.576 42.059 0.271 0.000 1.375 120 L HN 0.086 nan 8.230 nan 0.000 0.433 121 V N 1.616 121.728 119.914 0.330 0.000 2.649 121 V HA 0.330 4.450 4.120 0.001 0.000 0.292 121 V C 0.999 177.091 176.094 -0.003 0.000 1.055 121 V CA -0.708 61.709 62.300 0.196 0.000 1.023 121 V CB 1.361 33.215 31.823 0.053 0.000 0.992 121 V HN 0.733 nan 8.190 nan 0.000 0.480 122 A N 3.276 126.021 122.820 -0.126 0.000 2.488 122 A HA 0.547 4.868 4.320 0.001 0.000 0.249 122 A C 1.436 178.767 177.584 -0.422 0.000 1.083 122 A CA 0.613 52.210 52.037 -0.734 0.000 0.768 122 A CB -0.352 18.391 19.000 -0.428 0.000 1.017 122 A HN 2.059 nan 8.150 nan 0.000 0.496 123 G N 0.678 109.202 108.800 -0.461 0.000 2.279 123 G HA2 -0.291 3.670 3.960 0.001 0.000 0.223 123 G HA3 -0.291 3.670 3.960 0.001 0.000 0.223 123 G C 0.674 175.467 174.900 -0.178 0.000 1.015 123 G CA 0.967 45.952 45.100 -0.192 0.000 0.621 123 G HN 1.469 nan 8.290 nan 0.000 0.506 124 F N 1.510 121.084 119.950 -0.627 0.000 2.536 124 F HA 0.687 5.215 4.527 0.001 0.000 0.278 124 F C 2.388 177.847 175.800 -0.568 0.000 0.945 124 F CA 1.793 59.389 58.000 -0.674 0.000 1.244 124 F CB -0.426 37.857 39.000 -1.195 0.000 1.118 124 F HN 0.286 nan 8.300 nan 0.000 0.725 125 A N -0.713 121.761 122.820 -0.576 0.000 1.970 125 A HA 0.190 4.511 4.320 0.001 0.000 0.216 125 A C -0.344 177.043 177.584 -0.330 0.000 1.170 125 A CA 1.498 53.203 52.037 -0.554 0.000 0.645 125 A CB -0.850 18.227 19.000 0.129 0.000 0.816 125 A HN 0.692 nan 8.150 nan 0.000 0.447 126 Y N -4.875 115.225 120.300 -0.334 0.000 2.741 126 Y HA 0.675 5.226 4.550 0.001 0.000 0.339 126 Y C -0.897 174.911 175.900 -0.153 0.000 1.226 126 Y CA -1.120 56.808 58.100 -0.287 0.000 1.072 126 Y CB 0.319 38.695 38.460 -0.140 0.000 1.331 126 Y HN -0.171 nan 8.280 nan 0.000 0.453 127 T N 1.297 115.743 114.554 -0.179 0.000 3.012 127 T HA 0.210 4.561 4.350 0.001 0.000 0.330 127 T C -0.542 174.214 174.700 0.093 0.000 1.321 127 T CA -0.578 61.481 62.100 -0.069 0.000 1.067 127 T CB 0.733 69.545 68.868 -0.093 0.000 1.235 127 T HN 0.688 nan 8.240 nan 0.000 0.479 128 Y N 1.451 121.795 120.300 0.073 0.000 2.298 128 Y HA -0.116 4.434 4.550 0.001 0.000 0.287 128 Y C 2.420 178.375 175.900 0.092 0.000 1.164 128 Y CA 1.707 59.883 58.100 0.126 0.000 1.229 128 Y CB -0.307 38.299 38.460 0.243 0.000 0.977 128 Y HN 0.797 nan 8.280 nan 0.000 0.538 129 A N -0.441 122.491 122.820 0.186 0.000 1.903 129 A HA 0.337 4.658 4.320 0.001 0.000 0.213 129 A C 1.538 179.125 177.584 0.005 0.000 1.185 129 A CA 0.769 52.862 52.037 0.094 0.000 0.628 129 A CB -0.647 18.394 19.000 0.068 0.000 0.830 129 A HN 0.193 nan 8.150 nan 0.000 0.446 130 A N 0.402 123.189 122.820 -0.055 0.000 2.838 130 A HA 0.688 5.008 4.320 0.001 0.000 0.337 130 A C -0.071 177.362 177.584 -0.252 0.000 1.383 130 A CA -0.326 51.630 52.037 -0.135 0.000 0.985 130 A CB -0.419 18.484 19.000 -0.162 0.000 1.157 130 A HN 0.418 nan 8.150 nan 0.000 0.497 131 M N 0.706 120.155 119.600 -0.251 0.000 2.664 131 M HA 0.498 4.978 4.480 0.001 0.000 0.314 131 M C 0.111 176.263 176.300 -0.247 0.000 1.200 131 M CA -0.577 54.441 55.300 -0.470 0.000 0.916 131 M CB 1.058 33.440 32.600 -0.363 0.000 1.717 131 M HN 0.694 nan 8.290 nan 0.000 0.470 132 Y N 0.256 120.283 120.300 -0.455 0.000 2.428 132 Y HA -0.434 4.116 4.550 0.001 0.000 0.388 132 Y C 1.439 177.225 175.900 -0.190 0.000 0.993 132 Y CA 2.191 60.123 58.100 -0.280 0.000 2.244 132 Y CB -1.526 36.807 38.460 -0.211 0.000 1.004 132 Y HN 0.877 nan 8.280 nan 0.000 0.696 133 D N -0.057 120.394 120.400 0.086 0.000 2.420 133 D HA -0.065 4.576 4.640 0.001 0.000 0.233 133 D C 0.663 176.953 176.300 -0.016 0.000 1.017 133 D CA 1.362 55.378 54.000 0.026 0.000 0.951 133 D CB -0.489 40.343 40.800 0.054 0.000 0.877 133 D HN 0.458 nan 8.370 nan 0.000 0.528 134 N N -0.296 118.373 118.700 -0.052 0.000 2.197 134 N HA 0.138 4.878 4.740 0.001 0.000 0.201 134 N C 1.007 176.428 175.510 -0.148 0.000 1.148 134 N CA 0.272 53.276 53.050 -0.077 0.000 0.883 134 N CB 0.599 39.050 38.487 -0.059 0.000 1.012 134 N HN 0.257 nan 8.380 nan 0.000 0.507 135 G N 2.031 110.707 108.800 -0.207 0.000 2.562 135 G HA2 0.052 4.012 3.960 0.001 0.000 0.233 135 G HA3 0.052 4.012 3.960 0.001 0.000 0.233 135 G C -1.453 173.255 174.900 -0.319 0.000 1.266 135 G CA -0.552 44.362 45.100 -0.310 0.000 0.852 135 G HN 0.012 nan 8.290 nan 0.000 0.581 136 P HA -0.061 nan 4.420 nan 0.000 0.218 136 P C 1.057 178.098 177.300 -0.432 0.000 1.149 136 P CA 0.888 63.673 63.100 -0.525 0.000 0.817 136 P CB 0.089 31.285 31.700 -0.839 0.000 0.785 137 F N 0.043 119.745 119.950 -0.414 0.000 2.692 137 F HA 0.081 4.609 4.527 0.001 0.000 0.303 137 F C 2.008 177.579 175.800 -0.381 0.000 1.114 137 F CA -0.344 57.329 58.000 -0.545 0.000 1.361 137 F CB -1.489 36.812 39.000 -1.165 0.000 1.063 137 F HN 0.063 nan 8.300 nan 0.000 0.550 138 Q N -0.151 119.601 119.800 -0.080 0.000 2.389 138 Q HA -0.252 4.088 4.340 0.001 0.000 0.213 138 Q C 0.807 176.831 176.000 0.040 0.000 0.989 138 Q CA 2.078 57.868 55.803 -0.021 0.000 0.891 138 Q CB -0.893 27.826 28.738 -0.031 0.000 0.923 138 Q HN 0.498 nan 8.270 nan 0.000 0.455 139 N N -0.118 118.622 118.700 0.066 0.000 2.373 139 N HA 0.067 4.808 4.740 0.001 0.000 0.181 139 N C -0.411 175.238 175.510 0.232 0.000 1.082 139 N CA -0.120 53.009 53.050 0.133 0.000 0.885 139 N CB 0.419 38.983 38.487 0.128 0.000 0.977 139 N HN 0.156 nan 8.380 nan 0.000 0.462 140 K N 1.098 121.620 120.400 0.203 0.000 2.098 140 K HA 0.373 4.694 4.320 0.001 0.000 0.258 140 K C -0.507 176.373 176.600 0.466 0.000 0.973 140 K CA -0.336 56.160 56.287 0.348 0.000 0.898 140 K CB 1.664 34.302 32.500 0.230 0.000 1.057 140 K HN -0.117 nan 8.250 nan 0.000 0.447 141 K N 0.698 121.408 120.400 0.516 0.000 2.259 141 K HA 0.394 4.715 4.320 0.001 0.000 0.249 141 K C -0.683 176.081 176.600 0.273 0.000 0.942 141 K CA -0.663 55.843 56.287 0.365 0.000 0.816 141 K CB 2.205 34.813 32.500 0.180 0.000 1.155 141 K HN 0.445 nan 8.250 nan 0.000 0.428 142 T N 1.648 116.269 114.554 0.112 0.000 2.883 142 T HA 0.712 5.063 4.350 0.001 0.000 0.301 142 T C -1.988 172.734 174.700 0.036 0.000 1.158 142 T CA -0.771 61.280 62.100 -0.081 0.000 1.007 142 T CB 0.850 69.391 68.868 -0.544 0.000 1.186 142 T HN 0.493 nan 8.240 nan 0.000 0.499 143 L N 1.396 122.664 121.223 0.074 0.000 2.540 143 L HA 0.835 5.175 4.340 0.001 0.000 0.256 143 L C -2.082 174.887 176.870 0.165 0.000 1.001 143 L CA -1.007 53.900 54.840 0.112 0.000 0.843 143 L CB 1.501 43.624 42.059 0.107 0.000 1.436 143 L HN 0.548 nan 8.230 nan 0.000 0.410 144 L N 1.469 122.754 121.223 0.104 0.000 2.313 144 L HA 0.688 5.029 4.340 0.001 0.000 0.283 144 L C 0.016 176.803 176.870 -0.138 0.000 1.013 144 L CA -0.604 54.279 54.840 0.071 0.000 0.816 144 L CB 1.725 43.822 42.059 0.063 0.000 1.236 144 L HN 0.809 nan 8.230 nan 0.000 0.419 145 S N 4.729 120.289 115.700 -0.235 0.000 2.461 145 S HA 0.675 5.146 4.470 0.001 0.000 0.322 145 S C -0.479 173.763 174.600 -0.597 0.000 1.063 145 S CA -0.466 57.458 58.200 -0.460 0.000 1.120 145 S CB 0.069 62.938 63.200 -0.552 0.000 0.968 145 S HN 0.450 nan 8.310 nan 0.000 0.467 146 I N 3.414 123.606 120.570 -0.630 0.000 2.648 146 I HA 0.439 4.609 4.170 0.001 0.000 0.304 146 I C -0.076 175.726 176.117 -0.525 0.000 1.009 146 I CA -0.766 60.086 61.300 -0.747 0.000 1.114 146 I CB 2.475 40.034 38.000 -0.735 0.000 1.293 146 I HN 0.371 nan 8.210 nan 0.000 0.449 147 T N 2.292 116.594 114.554 -0.421 0.000 2.809 147 T HA 0.324 4.674 4.350 0.001 0.000 0.284 147 T C -0.322 174.230 174.700 -0.246 0.000 0.992 147 T CA -0.400 61.542 62.100 -0.265 0.000 0.957 147 T CB 1.509 70.312 68.868 -0.108 0.000 0.942 147 T HN 0.578 nan 8.240 nan 0.000 0.439 148 T N 1.633 116.022 114.554 -0.276 0.000 2.895 148 T HA 0.576 4.927 4.350 0.001 0.000 0.283 148 T C 1.384 176.028 174.700 -0.095 0.000 1.014 148 T CA -0.191 61.792 62.100 -0.196 0.000 1.037 148 T CB 1.237 69.944 68.868 -0.268 0.000 1.006 148 T HN 0.650 nan 8.240 nan 0.000 0.468 149 G N 2.451 111.226 108.800 -0.042 0.000 2.411 149 G HA2 0.275 4.236 3.960 0.001 0.000 0.213 149 G HA3 0.275 4.236 3.960 0.001 0.000 0.213 149 G C 0.844 175.710 174.900 -0.057 0.000 1.166 149 G CA 0.429 45.488 45.100 -0.068 0.000 0.802 149 G HN 0.901 nan 8.290 nan 0.000 0.533 150 G N 0.093 108.953 108.800 0.099 0.000 2.683 150 G HA2 0.394 4.355 3.960 0.001 0.000 0.260 150 G HA3 0.394 4.355 3.960 0.001 0.000 0.260 150 G C 0.374 175.371 174.900 0.161 0.000 1.238 150 G CA 0.565 45.747 45.100 0.136 0.000 0.934 150 G HN 0.731 nan 8.290 nan 0.000 0.534 151 S N -1.246 114.504 115.700 0.083 0.000 2.616 151 S HA 0.503 4.973 4.470 0.001 0.000 0.277 151 S C 1.608 176.171 174.600 -0.062 0.000 1.234 151 S CA 0.085 58.305 58.200 0.034 0.000 1.028 151 S CB 1.441 64.630 63.200 -0.018 0.000 0.988 151 S HN 1.039 nan 8.310 nan 0.000 0.522 152 G N 1.541 110.094 108.800 -0.412 0.000 2.505 152 G HA2 -0.289 3.672 3.960 0.001 0.000 0.220 152 G HA3 -0.289 3.672 3.960 0.001 0.000 0.220 152 G C 1.640 176.268 174.900 -0.453 0.000 1.145 152 G CA 1.288 45.754 45.100 -1.057 0.000 0.761 152 G HN 1.107 nan 8.290 nan 0.000 0.571 153 S N 0.382 115.926 115.700 -0.259 0.000 2.383 153 S HA -0.101 4.369 4.470 0.001 0.000 0.229 153 S C 2.345 176.837 174.600 -0.180 0.000 1.030 153 S CA 1.587 59.683 58.200 -0.173 0.000 1.002 153 S CB -0.422 62.700 63.200 -0.130 0.000 0.829 153 S HN 0.341 nan 8.310 nan 0.000 0.467 154 M N -0.125 119.330 119.600 -0.242 0.000 2.346 154 M HA -0.087 4.394 4.480 0.001 0.000 0.263 154 M C 1.077 177.043 176.300 -0.557 0.000 1.064 154 M CA 1.570 56.589 55.300 -0.469 0.000 1.083 154 M CB -0.425 31.751 32.600 -0.706 0.000 1.399 154 M HN 0.435 nan 8.290 nan 0.000 0.435 155 Y N -0.885 119.321 120.300 -0.157 0.000 2.458 155 Y HA 0.136 4.687 4.550 0.001 0.000 0.256 155 Y C 1.676 177.551 175.900 -0.042 0.000 1.159 155 Y CA -0.505 57.566 58.100 -0.049 0.000 1.261 155 Y CB -0.146 38.335 38.460 0.035 0.000 1.119 155 Y HN 0.115 nan 8.280 nan 0.000 0.524 156 S N 0.018 115.726 115.700 0.014 0.000 2.587 156 S HA 0.017 4.488 4.470 0.001 0.000 0.260 156 S C 1.357 175.966 174.600 0.016 0.000 1.353 156 S CA -0.479 57.721 58.200 0.001 0.000 0.995 156 S CB 0.522 63.696 63.200 -0.044 0.000 0.912 156 S HN 0.361 nan 8.310 nan 0.000 0.568 157 L N -0.085 121.148 121.223 0.018 0.000 2.127 157 L HA -0.146 4.195 4.340 0.001 0.000 0.211 157 L C 1.810 178.688 176.870 0.013 0.000 1.089 157 L CA 1.464 56.319 54.840 0.024 0.000 0.757 157 L CB -0.717 41.355 42.059 0.022 0.000 0.899 157 L HN 0.686 nan 8.230 nan 0.000 0.434 158 Q N -0.145 119.652 119.800 -0.004 0.000 2.212 158 Q HA 0.229 4.570 4.340 0.001 0.000 0.213 158 Q C 0.573 176.556 176.000 -0.029 0.000 0.874 158 Q CA -0.046 55.750 55.803 -0.011 0.000 0.965 158 Q CB 0.515 29.244 28.738 -0.015 0.000 1.074 158 Q HN 0.292 nan 8.270 nan 0.000 0.473 159 G N -1.131 107.645 108.800 -0.040 0.000 2.477 159 G HA2 0.344 4.305 3.960 0.001 0.000 0.304 159 G HA3 0.344 4.305 3.960 0.001 0.000 0.304 159 G C 0.846 175.702 174.900 -0.074 0.000 1.175 159 G CA -0.629 44.416 45.100 -0.092 0.000 0.907 159 G HN 0.072 nan 8.290 nan 0.000 0.509 160 V N 0.273 120.112 119.914 -0.125 0.000 2.233 160 V HA -0.245 3.876 4.120 0.001 0.000 0.247 160 V C 2.356 178.521 176.094 0.118 0.000 1.050 160 V CA 2.255 64.541 62.300 -0.024 0.000 1.010 160 V CB -1.176 30.625 31.823 -0.037 0.000 0.637 160 V HN 0.817 nan 8.190 nan 0.000 0.444 161 H N 0.106 119.133 119.070 -0.072 0.000 2.491 161 H HA 0.314 4.871 4.556 0.001 0.000 0.290 161 H C 1.298 176.697 175.328 0.118 0.000 1.050 161 H CA 0.087 56.166 56.048 0.051 0.000 1.309 161 H CB -0.014 29.630 29.762 -0.197 0.000 1.392 161 H HN 0.605 nan 8.280 nan 0.000 0.554 162 G N 1.161 110.047 108.800 0.145 0.000 2.663 162 G HA2 -0.240 3.721 3.960 0.001 0.000 0.686 162 G HA3 -0.240 3.721 3.960 0.001 0.000 0.686 162 G C -1.111 173.891 174.900 0.171 0.000 1.288 162 G CA -0.484 44.704 45.100 0.146 0.000 0.836 162 G HN 0.331 nan 8.290 nan 0.000 0.584 163 D N -0.043 120.440 120.400 0.138 0.000 2.772 163 D HA 0.099 4.739 4.640 0.001 0.000 0.227 163 D C 1.622 178.034 176.300 0.187 0.000 1.114 163 D CA 0.574 54.656 54.000 0.137 0.000 0.832 163 D CB 0.709 41.568 40.800 0.098 0.000 1.154 163 D HN 0.625 nan 8.370 nan 0.000 0.514 164 M N 4.595 124.314 119.600 0.198 0.000 2.229 164 M HA -0.129 4.352 4.480 0.001 0.000 0.264 164 M C 1.338 177.721 176.300 0.138 0.000 1.063 164 M CA 1.331 56.739 55.300 0.181 0.000 1.114 164 M CB -0.191 32.494 32.600 0.141 0.000 1.387 164 M HN 0.352 nan 8.290 nan 0.000 0.420 165 N N -0.167 118.611 118.700 0.131 0.000 2.149 165 N HA -0.153 4.588 4.740 0.001 0.000 0.188 165 N C 1.750 177.378 175.510 0.198 0.000 1.019 165 N CA 1.829 54.965 53.050 0.143 0.000 0.857 165 N CB -0.506 38.046 38.487 0.109 0.000 0.997 165 N HN 0.323 nan 8.380 nan 0.000 0.426 166 V N 2.239 122.259 119.914 0.176 0.000 2.287 166 V HA -0.206 3.914 4.120 0.001 0.000 0.248 166 V C 2.378 178.632 176.094 0.265 0.000 1.053 166 V CA 1.278 63.698 62.300 0.201 0.000 1.027 166 V CB -0.389 31.531 31.823 0.162 0.000 0.646 166 V HN 0.236 nan 8.190 nan 0.000 0.447 167 I N -0.496 120.215 120.570 0.235 0.000 2.163 167 I HA -0.285 3.886 4.170 0.001 0.000 0.243 167 I C 2.276 178.513 176.117 0.199 0.000 1.085 167 I CA 1.717 63.153 61.300 0.227 0.000 1.347 167 I CB -0.299 37.800 38.000 0.165 0.000 1.044 167 I HN 0.279 nan 8.210 nan 0.000 0.408 168 L N -0.595 120.735 121.223 0.179 0.000 2.109 168 L HA -0.211 4.130 4.340 0.001 0.000 0.207 168 L C 2.471 179.450 176.870 0.183 0.000 1.086 168 L CA 0.937 55.869 54.840 0.153 0.000 0.760 168 L CB -0.734 41.399 42.059 0.124 0.000 0.910 168 L HN 0.527 nan 8.230 nan 0.000 0.437 169 W N 3.026 124.389 121.300 0.105 0.000 2.280 169 W HA -0.249 4.412 4.660 0.001 0.000 0.332 169 W C -0.737 175.836 176.519 0.089 0.000 1.300 169 W CA 2.288 59.709 57.345 0.126 0.000 1.274 169 W CB -1.669 27.856 29.460 0.110 0.000 1.141 169 W HN 0.130 nan 8.180 nan 0.000 0.474 170 P HA -0.194 nan 4.420 nan 0.000 0.216 170 P C 1.692 178.849 177.300 -0.238 0.000 1.150 170 P CA 2.376 65.395 63.100 -0.135 0.000 0.837 170 P CB -0.338 31.386 31.700 0.040 0.000 0.786 171 I N -1.311 119.168 120.570 -0.153 0.000 2.339 171 I HA -0.175 3.996 4.170 0.001 0.000 0.245 171 I C 2.500 178.462 176.117 -0.258 0.000 1.096 171 I CA 1.229 62.407 61.300 -0.204 0.000 1.408 171 I CB -0.626 37.328 38.000 -0.076 0.000 1.092 171 I HN -0.075 nan 8.210 nan 0.000 0.423 172 Q N -0.073 119.633 119.800 -0.157 0.000 2.049 172 Q HA -0.152 4.189 4.340 0.001 0.000 0.198 172 Q C 2.384 178.196 176.000 -0.313 0.000 0.971 172 Q CA 1.872 57.622 55.803 -0.088 0.000 0.833 172 Q CB -0.160 28.685 28.738 0.179 0.000 0.896 172 Q HN 0.394 nan 8.270 nan 0.000 0.434 173 S N -0.152 115.221 115.700 -0.545 0.000 2.404 173 S HA 0.004 4.474 4.470 0.001 0.000 0.223 173 S C 1.968 176.183 174.600 -0.643 0.000 1.040 173 S CA 0.859 58.517 58.200 -0.903 0.000 0.957 173 S CB -0.242 61.982 63.200 -1.626 0.000 0.826 173 S HN 0.440 nan 8.310 nan 0.000 0.491 174 G N 1.333 109.753 108.800 -0.633 0.000 2.418 174 G HA2 -0.007 3.954 3.960 0.001 0.000 0.217 174 G HA3 -0.007 3.954 3.960 0.001 0.000 0.217 174 G C 1.338 175.930 174.900 -0.513 0.000 1.158 174 G CA 1.061 45.872 45.100 -0.482 0.000 0.771 174 G HN 0.570 nan 8.290 nan 0.000 0.545 175 I N -0.746 119.535 120.570 -0.481 0.000 3.136 175 I HA 0.188 4.359 4.170 0.001 0.000 0.262 175 I C 2.478 178.428 176.117 -0.280 0.000 1.132 175 I CA 0.078 61.086 61.300 -0.487 0.000 1.450 175 I CB -0.125 37.443 38.000 -0.721 0.000 1.315 175 I HN 0.034 nan 8.210 nan 0.000 0.460 176 L N 0.473 121.542 121.223 -0.257 0.000 2.044 176 L HA -0.089 4.252 4.340 0.001 0.000 0.205 176 L C 2.739 179.595 176.870 -0.023 0.000 1.075 176 L CA 1.016 55.849 54.840 -0.012 0.000 0.747 176 L CB -0.547 41.451 42.059 -0.101 0.000 0.903 176 L HN 0.173 nan 8.230 nan 0.000 0.435 177 R N 0.417 120.713 120.500 -0.340 0.000 2.081 177 R HA -0.195 4.146 4.340 0.001 0.000 0.235 177 R C 2.169 178.193 176.300 -0.460 0.000 1.131 177 R CA 1.493 57.299 56.100 -0.490 0.000 0.960 177 R CB -1.069 28.594 30.300 -1.062 0.000 0.856 177 R HN 0.204 nan 8.270 nan 0.000 0.436 178 F N 0.168 119.619 119.950 -0.832 0.000 2.063 178 F HA -0.332 4.195 4.527 0.001 0.000 0.298 178 F C 2.057 177.454 175.800 -0.672 0.000 1.109 178 F CA 2.160 59.447 58.000 -1.188 0.000 1.212 178 F CB -0.574 37.885 39.000 -0.902 0.000 0.973 178 F HN 0.078 nan 8.300 nan 0.000 0.480 179 C N 0.424 119.627 119.300 -0.161 0.000 2.449 179 C HA 0.261 4.722 4.460 0.001 0.000 0.283 179 C C 2.180 177.015 174.990 -0.259 0.000 1.453 179 C CA 0.960 59.897 59.018 -0.135 0.000 1.779 179 C CB -1.150 26.704 27.740 0.189 0.000 1.779 179 C HN 0.941 nan 8.230 nan 0.000 0.546 180 G N -1.154 107.519 108.800 -0.212 0.000 2.316 180 G HA2 -0.179 3.781 3.960 0.001 0.000 0.203 180 G HA3 -0.179 3.781 3.960 0.001 0.000 0.203 180 G C 0.099 174.970 174.900 -0.048 0.000 0.999 180 G CA -0.460 44.538 45.100 -0.171 0.000 0.649 180 G HN 0.303 nan 8.290 nan 0.000 0.489 181 F N 2.119 122.107 119.950 0.063 0.000 2.657 181 F HA 0.293 4.821 4.527 0.001 0.000 0.347 181 F C 1.272 177.099 175.800 0.046 0.000 1.180 181 F CA 0.726 58.774 58.000 0.080 0.000 1.383 181 F CB 0.505 39.555 39.000 0.083 0.000 1.077 181 F HN 0.024 nan 8.300 nan 0.000 0.622 182 Q N 2.050 122.058 119.800 0.347 0.000 2.368 182 Q HA 0.300 4.640 4.340 0.001 0.000 0.256 182 Q C -0.934 175.209 176.000 0.239 0.000 0.980 182 Q CA -0.517 55.420 55.803 0.223 0.000 0.887 182 Q CB 1.643 30.456 28.738 0.124 0.000 1.221 182 Q HN 0.312 nan 8.270 nan 0.000 0.458 183 V N 5.359 125.445 119.914 0.287 0.000 2.389 183 V HA 0.221 4.342 4.120 0.001 0.000 0.264 183 V C 0.655 176.867 176.094 0.197 0.000 1.049 183 V CA -0.200 62.259 62.300 0.265 0.000 0.932 183 V CB 0.246 32.320 31.823 0.418 0.000 1.011 183 V HN 0.595 nan 8.190 nan 0.000 0.475 184 L N 3.363 124.664 121.223 0.131 0.000 2.468 184 L HA 0.405 4.746 4.340 0.001 0.000 0.254 184 L C 0.869 177.788 176.870 0.081 0.000 1.171 184 L CA -0.662 54.234 54.840 0.093 0.000 0.809 184 L CB 0.486 42.595 42.059 0.083 0.000 1.155 184 L HN 0.559 nan 8.230 nan 0.000 0.473 185 E N 2.359 122.596 120.200 0.061 0.000 2.465 185 E HA 0.037 4.387 4.350 0.001 0.000 0.260 185 E C -2.174 174.446 176.600 0.033 0.000 0.980 185 E CA -1.387 55.038 56.400 0.043 0.000 0.927 185 E CB 0.026 29.747 29.700 0.036 0.000 0.934 185 E HN 0.269 nan 8.360 nan 0.000 0.459 186 P HA -0.022 nan 4.420 nan 0.000 0.276 186 P C -0.805 176.432 177.300 -0.105 0.000 1.230 186 P CA -0.289 62.783 63.100 -0.046 0.000 0.776 186 P CB 0.835 32.502 31.700 -0.056 0.000 0.888 187 Q N 3.066 122.753 119.800 -0.187 0.000 2.423 187 Q HA 0.270 4.611 4.340 0.001 0.000 0.235 187 Q C -0.930 174.854 176.000 -0.359 0.000 1.100 187 Q CA 0.138 55.766 55.803 -0.292 0.000 0.908 187 Q CB -0.865 27.537 28.738 -0.560 0.000 1.312 187 Q HN 0.404 nan 8.270 nan 0.000 0.497 188 L N 4.155 125.200 121.223 -0.297 0.000 2.257 188 L HA 0.473 4.814 4.340 0.001 0.000 0.290 188 L C -0.735 175.888 176.870 -0.412 0.000 1.044 188 L CA -0.921 53.663 54.840 -0.427 0.000 0.810 188 L CB 1.309 43.122 42.059 -0.411 0.000 1.193 188 L HN 0.266 nan 8.230 nan 0.000 0.425 189 V N 4.037 123.665 119.914 -0.477 0.000 2.326 189 V HA 0.305 4.425 4.120 0.001 0.000 0.281 189 V C -0.539 175.336 176.094 -0.365 0.000 1.015 189 V CA -0.635 61.484 62.300 -0.301 0.000 0.823 189 V CB 0.692 32.408 31.823 -0.178 0.000 1.009 189 V HN 0.398 nan 8.190 nan 0.000 0.436 190 Y N 2.327 122.541 120.300 -0.144 0.000 2.299 190 Y HA 0.355 4.906 4.550 0.001 0.000 0.326 190 Y C 1.288 177.100 175.900 -0.147 0.000 1.164 190 Y CA -0.103 57.914 58.100 -0.139 0.000 1.234 190 Y CB 1.314 39.717 38.460 -0.095 0.000 1.219 190 Y HN 0.876 nan 8.280 nan 0.000 0.497 191 S N 1.361 117.051 115.700 -0.018 0.000 3.509 191 S HA -0.224 4.246 4.470 0.001 0.000 0.314 191 S C 0.190 174.677 174.600 -0.188 0.000 0.844 191 S CA 0.572 58.665 58.200 -0.179 0.000 1.361 191 S CB -1.784 61.253 63.200 -0.271 0.000 1.359 191 S HN 0.741 nan 8.310 nan 0.000 0.501 192 I N 0.900 121.344 120.570 -0.210 0.000 3.728 192 I HA 0.159 4.329 4.170 0.001 0.000 0.307 192 I C 2.261 178.265 176.117 -0.189 0.000 1.276 192 I CA 0.449 61.587 61.300 -0.270 0.000 1.285 192 I CB -0.607 37.133 38.000 -0.433 0.000 1.038 192 I HN 0.707 nan 8.210 nan 0.000 0.445 193 G N 0.231 108.941 108.800 -0.151 0.000 2.650 193 G HA2 -0.124 3.836 3.960 0.001 0.000 0.214 193 G HA3 -0.124 3.836 3.960 0.001 0.000 0.214 193 G C 1.247 176.283 174.900 0.226 0.000 1.136 193 G CA 0.425 45.516 45.100 -0.015 0.000 0.789 193 G HN 0.360 nan 8.290 nan 0.000 0.536 194 H N -0.165 118.866 119.070 -0.066 0.000 2.788 194 H HA 0.124 4.681 4.556 0.001 0.000 0.262 194 H C 1.591 176.879 175.328 -0.066 0.000 0.968 194 H CA 0.353 56.370 56.048 -0.053 0.000 1.218 194 H CB -0.397 29.344 29.762 -0.036 0.000 1.443 194 H HN 0.274 nan 8.280 nan 0.000 0.478 195 T N 2.022 116.590 114.554 0.024 0.000 2.940 195 T HA 0.173 4.524 4.350 0.001 0.000 0.309 195 T C -2.232 172.436 174.700 -0.054 0.000 1.056 195 T CA -1.351 60.726 62.100 -0.038 0.000 1.137 195 T CB 1.509 70.311 68.868 -0.112 0.000 0.976 195 T HN 0.038 nan 8.240 nan 0.000 0.547 196 P HA 0.281 nan 4.420 nan 0.000 0.277 196 P C -2.132 175.141 177.300 -0.045 0.000 1.271 196 P CA -1.739 61.340 63.100 -0.035 0.000 0.795 196 P CB 0.139 31.826 31.700 -0.021 0.000 1.101 197 P HA -0.207 nan 4.420 nan 0.000 0.216 197 P C 0.761 178.060 177.300 -0.003 0.000 1.153 197 P CA 1.719 64.810 63.100 -0.015 0.000 0.858 197 P CB -0.155 31.543 31.700 -0.003 0.000 0.789 198 D N -0.298 120.101 120.400 -0.002 0.000 2.106 198 D HA -0.191 4.450 4.640 0.001 0.000 0.194 198 D C 2.141 178.448 176.300 0.011 0.000 0.988 198 D CA 1.776 55.781 54.000 0.008 0.000 0.845 198 D CB -1.361 39.442 40.800 0.005 0.000 0.990 198 D HN -0.022 nan 8.370 nan 0.000 0.448 199 A N 0.752 123.570 122.820 -0.003 0.000 1.929 199 A HA -0.373 3.947 4.320 0.001 0.000 0.221 199 A C 2.099 179.684 177.584 0.002 0.000 1.211 199 A CA 2.568 54.602 52.037 -0.005 0.000 0.657 199 A CB -0.861 18.123 19.000 -0.027 0.000 0.827 199 A HN 0.192 nan 8.150 nan 0.000 0.462 200 R N -1.584 118.893 120.500 -0.038 0.000 2.103 200 R HA -0.165 4.176 4.340 0.001 0.000 0.242 200 R C 2.290 178.708 176.300 0.196 0.000 1.142 200 R CA 1.715 57.799 56.100 -0.027 0.000 0.960 200 R CB -0.413 29.808 30.300 -0.133 0.000 0.858 200 R HN 0.507 nan 8.270 nan 0.000 0.439 201 M N 0.442 120.118 119.600 0.126 0.000 2.077 201 M HA -0.122 4.358 4.480 0.001 0.000 0.261 201 M C 2.111 178.477 176.300 0.110 0.000 1.070 201 M CA 1.556 56.930 55.300 0.124 0.000 1.125 201 M CB -0.997 31.648 32.600 0.076 0.000 1.339 201 M HN 0.026 nan 8.290 nan 0.000 0.409 202 Q N 0.319 120.167 119.800 0.080 0.000 2.197 202 Q HA -0.057 4.284 4.340 0.001 0.000 0.207 202 Q C 2.191 178.248 176.000 0.096 0.000 0.984 202 Q CA 1.334 57.180 55.803 0.071 0.000 0.869 202 Q CB -0.723 28.044 28.738 0.048 0.000 0.906 202 Q HN 0.586 nan 8.270 nan 0.000 0.426 203 I N 0.060 120.706 120.570 0.126 0.000 2.252 203 I HA -0.249 3.922 4.170 0.001 0.000 0.245 203 I C 2.109 178.340 176.117 0.189 0.000 1.102 203 I CA 0.779 62.171 61.300 0.154 0.000 1.385 203 I CB -0.186 37.935 38.000 0.201 0.000 1.064 203 I HN 0.140 nan 8.210 nan 0.000 0.414 204 L N 0.037 121.384 121.223 0.207 0.000 2.141 204 L HA -0.155 4.186 4.340 0.001 0.000 0.209 204 L C 2.563 179.522 176.870 0.149 0.000 1.094 204 L CA 0.926 55.863 54.840 0.160 0.000 0.763 204 L CB -0.496 41.619 42.059 0.094 0.000 0.908 204 L HN 0.218 nan 8.230 nan 0.000 0.437 205 E N 0.274 120.541 120.200 0.112 0.000 2.046 205 E HA -0.115 4.236 4.350 0.001 0.000 0.190 205 E C 2.220 178.872 176.600 0.086 0.000 0.982 205 E CA 1.265 57.709 56.400 0.073 0.000 0.800 205 E CB -0.430 29.303 29.700 0.055 0.000 0.756 205 E HN 0.454 nan 8.360 nan 0.000 0.449 206 G N 0.848 109.717 108.800 0.115 0.000 2.446 206 G HA2 -0.277 3.683 3.960 0.001 0.000 0.217 206 G HA3 -0.277 3.683 3.960 0.001 0.000 0.217 206 G C 1.483 176.499 174.900 0.192 0.000 1.168 206 G CA 0.763 45.937 45.100 0.122 0.000 0.771 206 G HN 0.380 nan 8.290 nan 0.000 0.551 207 W N 1.301 122.580 121.300 -0.035 0.000 2.315 207 W HA -0.173 4.487 4.660 0.001 0.000 0.323 207 W C 2.640 179.114 176.519 -0.075 0.000 1.233 207 W CA 1.430 58.735 57.345 -0.067 0.000 1.267 207 W CB -0.049 29.352 29.460 -0.098 0.000 1.160 207 W HN 0.163 nan 8.180 nan 0.000 0.474 208 K N 0.251 120.607 120.400 -0.073 0.000 2.034 208 K HA -0.307 4.014 4.320 0.001 0.000 0.214 208 K C 2.148 178.637 176.600 -0.185 0.000 1.051 208 K CA 2.207 58.347 56.287 -0.245 0.000 0.931 208 K CB -0.566 31.860 32.500 -0.124 0.000 0.715 208 K HN 0.097 nan 8.250 nan 0.000 0.446 209 K N 1.006 121.367 120.400 -0.065 0.000 2.063 209 K HA -0.189 4.132 4.320 0.001 0.000 0.208 209 K C 2.240 178.817 176.600 -0.038 0.000 1.048 209 K CA 1.286 57.551 56.287 -0.036 0.000 0.928 209 K CB -0.053 32.451 32.500 0.006 0.000 0.713 209 K HN 0.039 nan 8.250 nan 0.000 0.442 210 R N 0.794 121.288 120.500 -0.009 0.000 2.152 210 R HA -0.099 4.242 4.340 0.001 0.000 0.232 210 R C 1.968 178.221 176.300 -0.078 0.000 1.117 210 R CA 1.036 57.144 56.100 0.014 0.000 0.981 210 R CB -0.125 30.256 30.300 0.135 0.000 0.870 210 R HN 0.242 nan 8.270 nan 0.000 0.451 211 L N 0.200 121.277 121.223 -0.244 0.000 2.395 211 L HA -0.013 4.327 4.340 0.001 0.000 0.218 211 L C 1.800 178.565 176.870 -0.174 0.000 1.130 211 L CA 0.728 55.364 54.840 -0.338 0.000 0.826 211 L CB -0.214 41.464 42.059 -0.634 0.000 0.941 211 L HN 0.225 nan 8.230 nan 0.000 0.451 212 E N -0.018 120.126 120.200 -0.094 0.000 2.338 212 E HA -0.140 4.210 4.350 0.001 0.000 0.197 212 E C 1.019 177.662 176.600 0.072 0.000 1.007 212 E CA 1.483 57.881 56.400 -0.003 0.000 0.849 212 E CB 0.146 29.844 29.700 -0.003 0.000 0.774 212 E HN 0.496 nan 8.360 nan 0.000 0.506 213 T N -3.348 111.245 114.554 0.065 0.000 3.541 213 T HA 0.133 4.483 4.350 0.001 0.000 0.309 213 T C 1.360 176.141 174.700 0.137 0.000 0.973 213 T CA 0.149 62.320 62.100 0.117 0.000 0.993 213 T CB -0.162 68.754 68.868 0.081 0.000 1.206 213 T HN 0.010 nan 8.240 nan 0.000 0.489 214 V N -2.136 117.856 119.914 0.130 0.000 2.295 214 V HA -0.025 4.095 4.120 0.001 0.000 0.246 214 V C 2.138 178.378 176.094 0.242 0.000 1.049 214 V CA 1.197 63.578 62.300 0.134 0.000 1.024 214 V CB -1.311 30.543 31.823 0.053 0.000 0.648 214 V HN 0.732 nan 8.190 nan 0.000 0.447 215 W N 1.253 122.646 121.300 0.154 0.000 2.480 215 W HA -0.095 4.565 4.660 0.001 0.000 0.257 215 W C 1.629 178.222 176.519 0.124 0.000 1.235 215 W CA 1.705 59.163 57.345 0.188 0.000 1.218 215 W CB 0.191 29.817 29.460 0.277 0.000 1.131 215 W HN 0.401 nan 8.180 nan 0.000 0.606 216 E N -0.201 120.085 120.200 0.144 0.000 2.498 216 E HA 0.026 4.376 4.350 0.001 0.000 0.203 216 E C -0.015 176.587 176.600 0.004 0.000 1.013 216 E CA 0.200 56.627 56.400 0.045 0.000 0.927 216 E CB 0.111 29.872 29.700 0.101 0.000 1.012 216 E HN 0.289 nan 8.360 nan 0.000 0.482 217 E N 0.539 120.742 120.200 0.006 0.000 2.345 217 E HA 0.239 4.589 4.350 0.001 0.000 0.259 217 E C 0.010 176.599 176.600 -0.020 0.000 1.117 217 E CA -0.236 56.169 56.400 0.008 0.000 0.913 217 E CB 0.588 30.307 29.700 0.031 0.000 1.057 217 E HN 0.009 nan 8.360 nan 0.000 0.432 218 T N -0.586 113.968 114.554 0.001 0.000 2.889 218 T HA 0.353 4.703 4.350 0.001 0.000 0.291 218 T C -2.065 172.648 174.700 0.022 0.000 0.995 218 T CA -1.832 60.271 62.100 0.004 0.000 1.092 218 T CB 1.087 69.965 68.868 0.018 0.000 0.954 218 T HN 0.246 nan 8.240 nan 0.000 0.506 219 P HA 0.314 nan 4.420 nan 0.000 0.276 219 P C -0.146 177.196 177.300 0.070 0.000 1.261 219 P CA -0.784 62.358 63.100 0.071 0.000 0.800 219 P CB 0.835 32.595 31.700 0.099 0.000 1.066 220 L N 0.153 121.411 121.223 0.059 0.000 2.464 220 L HA 0.147 4.488 4.340 0.001 0.000 0.264 220 L C 0.713 177.511 176.870 -0.119 0.000 1.199 220 L CA -0.535 54.263 54.840 -0.070 0.000 0.818 220 L CB -0.249 41.684 42.059 -0.210 0.000 1.102 220 L HN 0.400 nan 8.230 nan 0.000 0.473 221 Y N 1.852 122.005 120.300 -0.246 0.000 2.383 221 Y HA 0.399 4.950 4.550 0.001 0.000 0.344 221 Y C -0.936 174.819 175.900 -0.241 0.000 0.986 221 Y CA -0.404 57.612 58.100 -0.139 0.000 1.175 221 Y CB 0.309 38.732 38.460 -0.061 0.000 1.152 221 Y HN 0.176 nan 8.280 nan 0.000 0.511 222 F N 4.007 123.637 119.950 -0.533 0.000 2.508 222 F HA 0.662 5.190 4.527 0.001 0.000 0.325 222 F C 0.258 175.729 175.800 -0.548 0.000 1.090 222 F CA -1.132 56.702 58.000 -0.276 0.000 0.945 222 F CB 1.469 40.456 39.000 -0.022 0.000 1.156 222 F HN 0.651 nan 8.300 nan 0.000 0.463 223 A N 4.045 126.889 122.820 0.041 0.000 2.545 223 A HA 0.377 4.698 4.320 0.001 0.000 0.253 223 A C -2.408 175.245 177.584 0.115 0.000 1.074 223 A CA -0.990 51.089 52.037 0.071 0.000 0.760 223 A CB -0.862 18.276 19.000 0.230 0.000 1.005 223 A HN 0.430 nan 8.150 nan 0.000 0.506 224 P HA 0.134 nan 4.420 nan 0.000 0.268 224 P C 0.869 178.284 177.300 0.191 0.000 1.205 224 P CA -0.056 63.106 63.100 0.103 0.000 0.771 224 P CB 0.865 32.614 31.700 0.082 0.000 0.858 225 S N 0.738 116.534 115.700 0.161 0.000 2.419 225 S HA -0.148 4.322 4.470 0.001 0.000 0.235 225 S C 1.872 176.621 174.600 0.249 0.000 1.019 225 S CA 1.498 59.833 58.200 0.226 0.000 0.982 225 S CB -0.642 62.616 63.200 0.096 0.000 0.789 225 S HN 0.484 nan 8.310 nan 0.000 0.490 226 S N 1.810 117.576 115.700 0.111 0.000 2.420 226 S HA -0.028 4.443 4.470 0.001 0.000 0.237 226 S C 1.490 176.066 174.600 -0.040 0.000 1.023 226 S CA 0.853 59.075 58.200 0.037 0.000 0.991 226 S CB -0.458 62.752 63.200 0.016 0.000 0.792 226 S HN 0.489 nan 8.310 nan 0.000 0.488 227 L N -0.056 121.082 121.223 -0.141 0.000 2.622 227 L HA 0.105 4.446 4.340 0.001 0.000 0.233 227 L C -0.394 176.012 176.870 -0.773 0.000 1.156 227 L CA 0.422 54.962 54.840 -0.499 0.000 0.866 227 L CB -0.501 41.098 42.059 -0.766 0.000 0.980 227 L HN 0.208 nan 8.230 nan 0.000 0.448 228 F N -1.657 118.250 119.950 -0.073 0.000 2.577 228 F HA 0.325 4.853 4.527 0.001 0.000 0.318 228 F C 0.338 176.087 175.800 -0.085 0.000 1.065 228 F CA -1.248 56.710 58.000 -0.070 0.000 0.929 228 F CB 0.997 39.962 39.000 -0.058 0.000 1.237 228 F HN -0.228 nan 8.300 nan 0.000 0.468 229 D N 3.189 123.640 120.400 0.086 0.000 2.522 229 D HA 0.204 4.845 4.640 0.001 0.000 0.218 229 D C -0.036 176.148 176.300 -0.193 0.000 1.149 229 D CA 0.109 54.083 54.000 -0.045 0.000 0.981 229 D CB 0.527 41.296 40.800 -0.051 0.000 1.041 229 D HN 0.378 nan 8.370 nan 0.000 0.518 230 L N 3.435 124.533 121.223 -0.208 0.000 2.449 230 L HA 0.015 4.356 4.340 0.001 0.000 0.266 230 L C 0.026 176.421 176.870 -0.792 0.000 1.321 230 L CA -0.076 54.468 54.840 -0.492 0.000 1.194 230 L CB -1.134 40.843 42.059 -0.138 0.000 1.384 230 L HN 0.222 nan 8.230 nan 0.000 0.438 231 N N -0.747 117.224 118.700 -1.215 0.000 2.446 231 N HA 0.205 4.946 4.740 0.001 0.000 0.272 231 N C -0.116 174.958 175.510 -0.726 0.000 1.127 231 N CA -0.862 51.721 53.050 -0.779 0.000 0.896 231 N CB 0.491 38.809 38.487 -0.282 0.000 1.658 231 N HN -0.101 nan 8.380 nan 0.000 0.483 232 F N -0.130 119.763 119.950 -0.095 0.000 2.583 232 F HA -0.064 4.463 4.527 0.001 0.000 0.297 232 F C 2.367 178.232 175.800 0.108 0.000 1.131 232 F CA 0.873 59.019 58.000 0.245 0.000 1.467 232 F CB -0.080 39.071 39.000 0.253 0.000 1.097 232 F HN 0.734 nan 8.300 nan 0.000 0.586 233 Q N 0.872 120.753 119.800 0.134 0.000 1.984 233 Q HA -0.058 4.282 4.340 0.001 0.000 0.196 233 Q C 2.287 178.326 176.000 0.065 0.000 0.975 233 Q CA 1.880 57.736 55.803 0.088 0.000 0.827 233 Q CB -0.567 28.191 28.738 0.033 0.000 0.894 233 Q HN 0.198 nan 8.270 nan 0.000 0.438 234 A N -0.543 122.275 122.820 -0.004 0.000 2.067 234 A HA 0.244 4.565 4.320 0.001 0.000 0.219 234 A C 1.645 179.273 177.584 0.073 0.000 1.158 234 A CA 1.188 53.230 52.037 0.010 0.000 0.661 234 A CB -0.878 18.098 19.000 -0.040 0.000 0.801 234 A HN 1.017 nan 8.150 nan 0.000 0.452 235 G N -2.662 106.210 108.800 0.120 0.000 2.132 235 G HA2 -0.154 3.807 3.960 0.001 0.000 0.228 235 G HA3 -0.154 3.807 3.960 0.001 0.000 0.228 235 G C 0.291 175.465 174.900 0.456 0.000 1.000 235 G CA -0.200 45.087 45.100 0.312 0.000 0.693 235 G HN 0.953 nan 8.290 nan 0.000 0.515 236 F N -2.160 117.785 119.950 -0.007 0.000 2.983 236 F HA -0.177 4.351 4.527 0.001 0.000 0.288 236 F C 0.965 176.819 175.800 0.091 0.000 0.980 236 F CA 0.917 58.912 58.000 -0.009 0.000 0.965 236 F CB -1.753 37.182 39.000 -0.108 0.000 0.967 236 F HN 0.418 nan 8.300 nan 0.000 0.800 237 L N 0.294 121.670 121.223 0.255 0.000 2.352 237 L HA 0.544 4.885 4.340 0.001 0.000 0.269 237 L C 0.501 177.547 176.870 0.294 0.000 1.034 237 L CA -1.271 53.734 54.840 0.275 0.000 0.806 237 L CB 1.514 43.663 42.059 0.150 0.000 1.244 237 L HN 0.170 nan 8.230 nan 0.000 0.447 238 L N 2.381 123.718 121.223 0.190 0.000 2.534 238 L HA 0.102 4.442 4.340 0.001 0.000 0.271 238 L C 0.197 176.969 176.870 -0.163 0.000 1.178 238 L CA 0.122 54.806 54.840 -0.259 0.000 0.907 238 L CB 0.315 42.217 42.059 -0.262 0.000 1.164 238 L HN 0.543 nan 8.230 nan 0.000 0.482 239 M N 5.173 124.645 119.600 -0.212 0.000 2.240 239 M HA -0.104 4.377 4.480 0.001 0.000 0.346 239 M C 1.395 177.637 176.300 -0.097 0.000 1.236 239 M CA 0.566 55.794 55.300 -0.120 0.000 0.986 239 M CB 0.220 32.745 32.600 -0.126 0.000 1.786 239 M HN 0.607 nan 8.290 nan 0.000 0.457 240 K N 2.349 122.715 120.400 -0.056 0.000 2.089 240 K HA -0.250 4.071 4.320 0.001 0.000 0.210 240 K C 1.523 178.093 176.600 -0.049 0.000 1.048 240 K CA 2.190 58.452 56.287 -0.042 0.000 0.926 240 K CB -0.190 32.295 32.500 -0.025 0.000 0.714 240 K HN 0.625 nan 8.250 nan 0.000 0.448 241 E N 0.737 120.905 120.200 -0.053 0.000 2.023 241 E HA -0.162 4.189 4.350 0.001 0.000 0.196 241 E C 2.093 178.654 176.600 -0.065 0.000 1.003 241 E CA 1.355 57.724 56.400 -0.051 0.000 0.809 241 E CB -0.574 29.097 29.700 -0.048 0.000 0.755 241 E HN 0.012 nan 8.360 nan 0.000 0.449 242 V N 1.467 121.325 119.914 -0.094 0.000 2.380 242 V HA -0.332 3.788 4.120 0.001 0.000 0.251 242 V C 2.264 178.295 176.094 -0.106 0.000 1.063 242 V CA 2.147 64.376 62.300 -0.119 0.000 1.055 242 V CB -0.760 30.942 31.823 -0.202 0.000 0.657 242 V HN 0.287 nan 8.190 nan 0.000 0.455 243 Q N -0.367 119.375 119.800 -0.097 0.000 2.046 243 Q HA -0.252 4.089 4.340 0.001 0.000 0.200 243 Q C 2.302 178.274 176.000 -0.047 0.000 0.975 243 Q CA 1.692 57.453 55.803 -0.070 0.000 0.836 243 Q CB -0.219 28.487 28.738 -0.053 0.000 0.896 243 Q HN 0.631 nan 8.270 nan 0.000 0.428 244 E N 1.451 121.626 120.200 -0.042 0.000 2.035 244 E HA -0.251 4.100 4.350 0.001 0.000 0.204 244 E C 1.705 178.288 176.600 -0.029 0.000 1.025 244 E CA 2.015 58.397 56.400 -0.030 0.000 0.835 244 E CB -0.007 29.675 29.700 -0.029 0.000 0.764 244 E HN 0.334 nan 8.360 nan 0.000 0.457 245 E N -0.252 119.928 120.200 -0.034 0.000 2.049 245 E HA -0.235 4.116 4.350 0.001 0.000 0.198 245 E C 2.214 178.799 176.600 -0.026 0.000 1.007 245 E CA 1.298 57.681 56.400 -0.029 0.000 0.809 245 E CB -0.199 29.482 29.700 -0.033 0.000 0.749 245 E HN 0.206 nan 8.360 nan 0.000 0.450 246 Q N 0.700 120.481 119.800 -0.033 0.000 2.389 246 Q HA -0.216 4.125 4.340 0.001 0.000 0.213 246 Q C 1.858 177.850 176.000 -0.014 0.000 0.989 246 Q CA 1.143 56.932 55.803 -0.023 0.000 0.891 246 Q CB -0.203 28.513 28.738 -0.037 0.000 0.923 246 Q HN 0.214 nan 8.270 nan 0.000 0.455 247 K N 0.722 121.112 120.400 -0.018 0.000 2.147 247 K HA -0.136 4.185 4.320 0.001 0.000 0.205 247 K C 1.442 178.033 176.600 -0.015 0.000 1.049 247 K CA 1.139 57.417 56.287 -0.014 0.000 0.936 247 K CB 0.157 32.648 32.500 -0.015 0.000 0.722 247 K HN 0.081 nan 8.250 nan 0.000 0.446 248 K N 0.251 120.642 120.400 -0.015 0.000 2.487 248 K HA 0.006 4.327 4.320 0.001 0.000 0.192 248 K C 0.323 176.914 176.600 -0.015 0.000 1.027 248 K CA -0.044 56.233 56.287 -0.016 0.000 1.054 248 K CB 0.056 32.548 32.500 -0.014 0.000 0.824 248 K HN 0.045 nan 8.250 nan 0.000 0.510 249 N N 1.931 120.626 118.700 -0.008 0.000 2.455 249 N HA 0.008 4.749 4.740 0.001 0.000 0.280 249 N C 0.357 175.856 175.510 -0.019 0.000 1.055 249 N CA 0.140 53.192 53.050 0.004 0.000 0.961 249 N CB 1.470 39.974 38.487 0.030 0.000 1.121 249 N HN 0.012 nan 8.380 nan 0.000 0.476 250 K N 2.683 123.046 120.400 -0.062 0.000 2.186 250 K HA 0.038 4.359 4.320 0.001 0.000 0.202 250 K C -0.179 176.280 176.600 -0.235 0.000 1.052 250 K CA 0.749 56.922 56.287 -0.190 0.000 0.965 250 K CB 0.180 32.481 32.500 -0.331 0.000 0.746 250 K HN 0.314 nan 8.250 nan 0.000 0.457 251 F N 0.470 120.420 119.950 0.001 0.000 2.403 251 F HA 0.408 4.936 4.527 0.001 0.000 0.326 251 F C 1.251 177.063 175.800 0.021 0.000 1.081 251 F CA -0.615 57.391 58.000 0.009 0.000 1.041 251 F CB 1.118 40.116 39.000 -0.003 0.000 1.234 251 F HN -0.005 nan 8.300 nan 0.000 0.503 252 G N 1.074 110.055 108.800 0.301 0.000 2.535 252 G HA2 0.373 4.333 3.960 0.001 0.000 0.282 252 G HA3 0.373 4.333 3.960 0.001 0.000 0.282 252 G C 0.609 175.610 174.900 0.170 0.000 1.350 252 G CA -0.481 44.732 45.100 0.189 0.000 1.039 252 G HN 0.618 nan 8.290 nan 0.000 0.509 253 L N -0.487 120.838 121.223 0.169 0.000 2.187 253 L HA 0.220 4.561 4.340 0.001 0.000 0.197 253 L C 1.576 178.615 176.870 0.280 0.000 1.090 253 L CA 1.016 56.000 54.840 0.240 0.000 0.781 253 L CB -0.477 41.751 42.059 0.282 0.000 0.956 253 L HN 0.612 nan 8.230 nan 0.000 0.463 254 S N -2.396 113.440 115.700 0.226 0.000 2.740 254 S HA 0.369 4.840 4.470 0.001 0.000 0.300 254 S C 0.718 175.229 174.600 -0.149 0.000 1.147 254 S CA -0.691 57.578 58.200 0.115 0.000 0.871 254 S CB 1.692 65.045 63.200 0.256 0.000 1.173 254 S HN -0.127 nan 8.310 nan 0.000 0.510 255 V N 1.225 120.939 119.914 -0.334 0.000 2.282 255 V HA -0.094 4.027 4.120 0.001 0.000 0.249 255 V C 2.656 178.292 176.094 -0.764 0.000 1.057 255 V CA 2.585 64.614 62.300 -0.451 0.000 1.032 255 V CB -1.640 29.978 31.823 -0.342 0.000 0.645 255 V HN 1.051 nan 8.190 nan 0.000 0.447 256 G N -1.475 106.254 108.800 -1.786 0.000 2.448 256 G HA2 -0.156 3.804 3.960 0.001 0.000 0.218 256 G HA3 -0.156 3.804 3.960 0.001 0.000 0.218 256 G C 0.771 175.270 174.900 -0.668 0.000 1.135 256 G CA 0.259 44.572 45.100 -1.311 0.000 0.784 256 G HN 0.684 nan 8.290 nan 0.000 0.543 257 H N -0.524 118.332 119.070 -0.357 0.000 2.452 257 H HA 0.252 4.808 4.556 0.001 0.000 0.240 257 H C 1.129 176.350 175.328 -0.178 0.000 1.498 257 H CA -0.421 55.515 56.048 -0.186 0.000 1.142 257 H CB 0.163 29.943 29.762 0.030 0.000 1.599 257 H HN 0.601 nan 8.280 nan 0.000 0.527 258 H N -0.589 118.484 119.070 0.005 0.000 2.547 258 H HA 0.038 4.594 4.556 0.001 0.000 0.272 258 H C 1.028 176.391 175.328 0.058 0.000 0.989 258 H CA 0.124 56.185 56.048 0.021 0.000 1.214 258 H CB -0.118 29.630 29.762 -0.024 0.000 1.389 258 H HN 0.338 nan 8.280 nan 0.000 0.577 259 L N 0.278 121.326 121.223 -0.291 0.000 3.905 259 L HA -0.314 4.027 4.340 0.001 0.000 0.437 259 L C 1.610 178.530 176.870 0.083 0.000 1.152 259 L CA 0.755 55.540 54.840 -0.091 0.000 0.935 259 L CB -1.813 40.245 42.059 -0.003 0.000 1.841 259 L HN 0.871 nan 8.230 nan 0.000 0.998 260 G N -1.710 107.307 108.800 0.363 0.000 2.212 260 G HA2 -0.308 3.653 3.960 0.001 0.000 0.266 260 G HA3 -0.308 3.653 3.960 0.001 0.000 0.266 260 G C 0.563 175.581 174.900 0.196 0.000 0.978 260 G CA 0.914 46.209 45.100 0.325 0.000 0.632 260 G HN 0.497 nan 8.290 nan 0.000 0.537 261 K N 0.631 121.145 120.400 0.190 0.000 2.520 261 K HA 0.585 4.906 4.320 0.001 0.000 0.256 261 K C 0.955 177.633 176.600 0.130 0.000 1.033 261 K CA 0.054 56.405 56.287 0.107 0.000 1.007 261 K CB 0.440 32.991 32.500 0.085 0.000 1.330 261 K HN 0.424 nan 8.250 nan 0.000 0.507 262 S N 0.559 116.325 115.700 0.109 0.000 2.549 262 S HA 0.209 4.680 4.470 0.001 0.000 0.279 262 S C 0.437 175.250 174.600 0.356 0.000 1.321 262 S CA -0.691 57.624 58.200 0.192 0.000 1.054 262 S CB -0.130 63.164 63.200 0.155 0.000 0.899 262 S HN 0.357 nan 8.310 nan 0.000 0.497 263 I N 4.201 124.901 120.570 0.217 0.000 2.533 263 I HA 0.129 4.300 4.170 0.001 0.000 0.284 263 I C -1.173 174.975 176.117 0.052 0.000 1.109 263 I CA -1.890 59.494 61.300 0.140 0.000 1.412 263 I CB 0.281 38.315 38.000 0.057 0.000 1.396 263 I HN 0.506 nan 8.210 nan 0.000 0.543 264 P HA -0.305 nan 4.420 nan 0.000 0.223 264 P C 0.288 177.373 177.300 -0.359 0.000 0.816 264 P CA 2.136 64.978 63.100 -0.430 0.000 1.074 264 P CB 0.270 31.829 31.700 -0.234 0.000 0.700 265 A N -3.169 119.540 122.820 -0.186 0.000 4.275 265 A HA 0.219 4.540 4.320 0.001 0.000 0.123 265 A C -0.819 176.735 177.584 -0.051 0.000 1.214 265 A CA -0.197 51.771 52.037 -0.115 0.000 2.194 265 A CB -0.647 18.268 19.000 -0.141 0.000 2.778 265 A HN 0.091 nan 8.150 nan 0.000 1.200 266 D N 2.200 122.576 120.400 -0.039 0.000 3.032 266 D HA 0.049 4.690 4.640 0.001 0.000 0.241 266 D C 0.894 177.189 176.300 -0.008 0.000 1.196 266 D CA -0.048 53.948 54.000 -0.007 0.000 0.927 266 D CB -0.260 40.539 40.800 -0.002 0.000 1.129 266 D HN 0.477 nan 8.370 nan 0.000 0.458 267 N N 0.702 119.397 118.700 -0.009 0.000 2.192 267 N HA -0.208 4.533 4.740 0.001 0.000 0.188 267 N C 1.015 176.524 175.510 -0.001 0.000 1.013 267 N CA 1.145 54.197 53.050 0.004 0.000 0.863 267 N CB 0.363 38.870 38.487 0.033 0.000 0.990 267 N HN 0.195 nan 8.380 nan 0.000 0.430 268 Q N -0.391 119.434 119.800 0.042 0.000 2.352 268 Q HA 0.256 4.597 4.340 0.001 0.000 0.212 268 Q C 1.675 177.702 176.000 0.045 0.000 0.888 268 Q CA -0.028 55.814 55.803 0.065 0.000 0.934 268 Q CB 0.827 29.665 28.738 0.167 0.000 1.093 268 Q HN 0.511 nan 8.270 nan 0.000 0.523 269 I N -0.698 119.890 120.570 0.031 0.000 3.445 269 I HA 0.077 4.248 4.170 0.001 0.000 0.288 269 I C 0.658 176.783 176.117 0.014 0.000 1.198 269 I CA 0.290 61.604 61.300 0.024 0.000 1.417 269 I CB 0.697 38.717 38.000 0.033 0.000 1.205 269 I HN -0.148 nan 8.210 nan 0.000 0.448 270 K N 1.663 122.066 120.400 0.006 0.000 2.397 270 K HA 0.626 4.947 4.320 0.001 0.000 0.253 270 K C -0.955 175.644 176.600 -0.001 0.000 0.932 270 K CA -0.598 55.691 56.287 0.004 0.000 0.795 270 K CB 2.051 34.551 32.500 -0.000 0.000 1.159 270 K HN 0.001 nan 8.250 nan 0.000 0.424 271 A N 4.137 126.961 122.820 0.007 0.000 2.310 271 A HA 0.557 4.878 4.320 0.001 0.000 0.300 271 A C -0.215 177.374 177.584 0.009 0.000 1.269 271 A CA -0.095 51.949 52.037 0.012 0.000 0.909 271 A CB 0.087 19.101 19.000 0.024 0.000 1.144 271 A HN 0.925 nan 8.150 nan 0.000 0.540 272 R N 1.493 121.994 120.500 0.002 0.000 3.247 272 R HA 0.486 4.827 4.340 0.001 0.000 0.272 272 R C -1.643 174.630 176.300 -0.044 0.000 0.916 272 R CA -0.420 55.672 56.100 -0.013 0.000 0.799 272 R CB 0.497 30.785 30.300 -0.020 0.000 1.579 272 R HN 0.660 nan 8.270 nan 0.000 0.469 273 K N 0.000 120.358 120.400 -0.070 0.000 2.780 273 K HA 0.000 4.321 4.320 0.001 0.000 0.191 273 K CA 0.000 56.212 56.287 -0.126 0.000 0.838 273 K CB 0.000 32.385 32.500 -0.193 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543