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_D 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 0.000 177.135 177.584 -0.749 0.000 1.274 1 A CA 0.000 51.876 52.037 -0.269 0.000 0.836 1 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 2 A N 0.385 122.727 122.820 -0.797 0.000 2.310 2 A HA 0.837 5.156 4.320 -0.001 0.000 0.299 2 A C 0.674 177.527 177.584 -1.219 0.000 1.147 2 A CA -0.141 51.045 52.037 -1.418 0.000 0.818 2 A CB 0.742 18.905 19.000 -1.394 0.000 1.096 2 A HN 0.365 nan 8.150 nan 0.000 0.495 3 R N 0.365 119.990 120.500 -1.459 0.000 2.939 3 R HA 0.266 4.606 4.340 -0.001 0.000 0.092 3 R C -0.553 175.604 176.300 -0.238 0.000 0.560 3 R CA -0.228 55.475 56.100 -0.662 0.000 0.371 3 R CB -0.135 29.908 30.300 -0.428 0.000 0.313 3 R HN 0.801 nan 8.270 nan 0.000 0.321 4 R N 0.394 120.866 120.500 -0.047 0.000 2.428 4 R HA 0.734 5.073 4.340 -0.001 0.000 0.294 4 R C -0.652 175.819 176.300 0.285 0.000 1.000 4 R CA -0.278 55.905 56.100 0.138 0.000 0.960 4 R CB 1.649 31.988 30.300 0.065 0.000 1.076 4 R HN 0.477 nan 8.270 nan 0.000 0.475 5 A N 2.654 125.607 122.820 0.221 0.000 2.449 5 A HA 0.539 4.859 4.320 -0.001 0.000 0.302 5 A C -1.712 175.857 177.584 -0.026 0.000 1.048 5 A CA -0.681 51.398 52.037 0.071 0.000 0.708 5 A CB 1.513 20.421 19.000 -0.153 0.000 1.274 5 A HN 0.502 nan 8.150 nan 0.000 0.410 6 L N 2.631 123.807 121.223 -0.077 0.000 2.322 6 L HA 0.750 5.090 4.340 -0.001 0.000 0.281 6 L C -1.062 175.661 176.870 -0.245 0.000 1.014 6 L CA -0.420 54.343 54.840 -0.128 0.000 0.815 6 L CB 0.949 42.950 42.059 -0.097 0.000 1.247 6 L HN 0.568 nan 8.230 nan 0.000 0.421 7 I N 5.996 126.427 120.570 -0.232 0.000 2.382 7 I HA 0.356 4.525 4.170 -0.001 0.000 0.285 7 I C -0.850 175.091 176.117 -0.293 0.000 1.007 7 I CA -0.818 60.322 61.300 -0.266 0.000 1.142 7 I CB 1.787 39.673 38.000 -0.190 0.000 1.289 7 I HN 0.254 nan 8.210 nan 0.000 0.453 8 V N 7.099 126.763 119.914 -0.417 0.000 2.370 8 V HA 0.358 4.478 4.120 -0.001 0.000 0.279 8 V C -0.226 175.752 176.094 -0.193 0.000 1.029 8 V CA -0.587 61.465 62.300 -0.414 0.000 0.870 8 V CB 1.676 33.079 31.823 -0.701 0.000 0.984 8 V HN 0.425 nan 8.190 nan 0.000 0.451 9 L N 4.906 126.059 121.223 -0.118 0.000 2.322 9 L HA 0.871 5.211 4.340 -0.001 0.000 0.281 9 L C 0.251 177.178 176.870 0.095 0.000 1.014 9 L CA -0.227 54.624 54.840 0.018 0.000 0.815 9 L CB 1.681 43.758 42.059 0.031 0.000 1.247 9 L HN 0.686 nan 8.230 nan 0.000 0.421 10 A N 4.667 127.603 122.820 0.192 0.000 2.938 10 A HA 0.560 4.879 4.320 -0.001 0.000 0.344 10 A C -0.982 176.800 177.584 0.330 0.000 1.142 10 A CA -0.281 51.923 52.037 0.278 0.000 0.841 10 A CB -0.491 18.612 19.000 0.172 0.000 1.083 10 A HN 0.753 nan 8.150 nan 0.000 0.479 11 H N 0.829 119.995 119.070 0.160 0.000 3.099 11 H HA 0.205 4.761 4.556 -0.001 0.000 0.342 11 H C 0.715 175.818 175.328 -0.375 0.000 1.054 11 H CA 0.272 56.226 56.048 -0.157 0.000 1.328 11 H CB 2.213 31.966 29.762 -0.014 0.000 1.876 11 H HN 0.451 nan 8.280 nan 0.000 0.495 12 S N 2.705 117.874 115.700 -0.884 0.000 2.406 12 S HA -0.010 4.460 4.470 -0.001 0.000 0.228 12 S C 0.357 174.913 174.600 -0.073 0.000 1.020 12 S CA 0.347 58.196 58.200 -0.584 0.000 0.965 12 S CB 0.293 63.046 63.200 -0.746 0.000 0.798 12 S HN 0.452 nan 8.310 nan 0.000 0.488 13 E N 1.460 121.776 120.200 0.192 0.000 2.227 13 E HA 0.346 4.695 4.350 -0.001 0.000 0.282 13 E C 0.120 176.636 176.600 -0.140 0.000 1.015 13 E CA -0.327 56.114 56.400 0.068 0.000 0.823 13 E CB 1.572 31.363 29.700 0.151 0.000 1.081 13 E HN 0.367 nan 8.360 nan 0.000 0.396 14 K N 1.046 121.244 120.400 -0.336 0.000 2.459 14 K HA -0.031 4.289 4.320 -0.001 0.000 0.193 14 K C 0.991 177.327 176.600 -0.440 0.000 1.030 14 K CA 0.791 56.594 56.287 -0.807 0.000 1.026 14 K CB 0.269 32.308 32.500 -0.768 0.000 0.809 14 K HN 0.475 nan 8.250 nan 0.000 0.504 15 T N -1.775 112.657 114.554 -0.204 0.000 3.145 15 T HA 0.104 4.453 4.350 -0.001 0.000 0.255 15 T C 0.507 175.176 174.700 -0.052 0.000 1.039 15 T CA -0.315 61.732 62.100 -0.089 0.000 0.928 15 T CB 0.042 68.880 68.868 -0.050 0.000 1.029 15 T HN 0.103 nan 8.240 nan 0.000 0.554 16 S N 0.001 115.622 115.700 -0.131 0.000 2.672 16 S HA 0.521 4.991 4.470 -0.001 0.000 0.276 16 S C 0.576 175.141 174.600 -0.059 0.000 1.207 16 S CA -0.882 57.218 58.200 -0.167 0.000 1.002 16 S CB 0.742 63.517 63.200 -0.709 0.000 0.998 16 S HN 0.107 nan 8.310 nan 0.000 0.542 17 F N 1.682 121.547 119.950 -0.143 0.000 2.234 17 F HA -0.008 4.518 4.527 -0.001 0.000 0.299 17 F C 2.099 177.821 175.800 -0.130 0.000 1.087 17 F CA 1.366 59.304 58.000 -0.103 0.000 1.340 17 F CB -0.463 38.478 39.000 -0.097 0.000 1.031 17 F HN 0.608 nan 8.300 nan 0.000 0.500 18 N N -0.713 117.931 118.700 -0.093 0.000 2.223 18 N HA -0.253 4.487 4.740 -0.001 0.000 0.185 18 N C 1.761 177.163 175.510 -0.179 0.000 1.016 18 N CA 1.298 54.257 53.050 -0.152 0.000 0.863 18 N CB -0.562 37.868 38.487 -0.094 0.000 0.983 18 N HN 0.402 nan 8.380 nan 0.000 0.429 19 Y N 1.471 121.588 120.300 -0.305 0.000 2.263 19 Y HA 0.005 4.555 4.550 -0.001 0.000 0.292 19 Y C 2.291 178.068 175.900 -0.205 0.000 1.130 19 Y CA 1.097 59.068 58.100 -0.215 0.000 1.179 19 Y CB -0.344 37.998 38.460 -0.197 0.000 0.998 19 Y HN 0.032 nan 8.280 nan 0.000 0.532 20 A N 0.344 123.048 122.820 -0.194 0.000 1.851 20 A HA -0.229 4.090 4.320 -0.001 0.000 0.216 20 A C 2.198 179.563 177.584 -0.365 0.000 1.195 20 A CA 2.088 53.946 52.037 -0.299 0.000 0.622 20 A CB -0.835 17.898 19.000 -0.445 0.000 0.831 20 A HN 0.428 nan 8.150 nan 0.000 0.444 21 M N -0.371 118.931 119.600 -0.496 0.000 2.255 21 M HA -0.162 4.317 4.480 -0.001 0.000 0.259 21 M C 2.028 178.308 176.300 -0.035 0.000 1.071 21 M CA 1.555 56.683 55.300 -0.286 0.000 1.074 21 M CB -0.992 31.344 32.600 -0.439 0.000 1.384 21 M HN 0.453 nan 8.290 nan 0.000 0.415 22 K N 0.568 120.843 120.400 -0.209 0.000 1.991 22 K HA -0.128 4.191 4.320 -0.001 0.000 0.207 22 K C 1.717 178.165 176.600 -0.252 0.000 1.045 22 K CA 1.152 57.302 56.287 -0.230 0.000 0.937 22 K CB -0.040 32.208 32.500 -0.419 0.000 0.720 22 K HN 0.216 nan 8.250 nan 0.000 0.438 23 E N 0.859 120.844 120.200 -0.358 0.000 2.085 23 E HA -0.179 4.171 4.350 -0.001 0.000 0.194 23 E C 1.998 178.483 176.600 -0.191 0.000 0.994 23 E CA 1.162 57.400 56.400 -0.271 0.000 0.801 23 E CB -0.439 29.115 29.700 -0.243 0.000 0.743 23 E HN 0.380 nan 8.360 nan 0.000 0.453 24 A N 1.955 124.681 122.820 -0.157 0.000 1.869 24 A HA -0.237 4.083 4.320 -0.001 0.000 0.218 24 A C 2.514 179.933 177.584 -0.275 0.000 1.203 24 A CA 2.961 54.911 52.037 -0.146 0.000 0.638 24 A CB -1.037 17.954 19.000 -0.016 0.000 0.831 24 A HN 0.311 nan 8.150 nan 0.000 0.450 25 A N -0.859 121.765 122.820 -0.328 0.000 1.873 25 A HA -0.074 4.246 4.320 -0.001 0.000 0.218 25 A C 2.279 179.635 177.584 -0.380 0.000 1.193 25 A CA 2.199 53.912 52.037 -0.540 0.000 0.629 25 A CB -1.273 17.512 19.000 -0.359 0.000 0.826 25 A HN 0.530 nan 8.150 nan 0.000 0.447 26 V N 0.332 120.090 119.914 -0.261 0.000 2.231 26 V HA -0.366 3.754 4.120 -0.001 0.000 0.248 26 V C 2.633 178.617 176.094 -0.184 0.000 1.054 26 V CA 2.643 64.818 62.300 -0.208 0.000 1.015 26 V CB -0.893 30.829 31.823 -0.168 0.000 0.638 26 V HN 0.844 nan 8.190 nan 0.000 0.444 27 E N 0.210 120.309 120.200 -0.169 0.000 2.070 27 E HA -0.296 4.053 4.350 -0.001 0.000 0.197 27 E C 2.163 178.675 176.600 -0.146 0.000 1.004 27 E CA 1.820 58.140 56.400 -0.133 0.000 0.805 27 E CB -0.288 29.341 29.700 -0.119 0.000 0.744 27 E HN 0.556 nan 8.360 nan 0.000 0.451 28 A N 1.329 124.019 122.820 -0.215 0.000 1.851 28 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 28 A C 2.214 179.675 177.584 -0.205 0.000 1.195 28 A CA 1.494 53.392 52.037 -0.231 0.000 0.622 28 A CB -0.769 18.015 19.000 -0.360 0.000 0.831 28 A HN 0.348 nan 8.150 nan 0.000 0.444 29 L N 0.002 121.041 121.223 -0.307 0.000 2.043 29 L HA -0.207 4.132 4.340 -0.001 0.000 0.212 29 L C 2.353 179.229 176.870 0.010 0.000 1.075 29 L CA 2.164 56.814 54.840 -0.318 0.000 0.752 29 L CB -1.399 40.321 42.059 -0.566 0.000 0.891 29 L HN 0.461 nan 8.230 nan 0.000 0.432 30 K N -0.229 120.153 120.400 -0.030 0.000 2.032 30 K HA -0.209 4.110 4.320 -0.001 0.000 0.209 30 K C 2.092 178.711 176.600 0.031 0.000 1.048 30 K CA 1.391 57.690 56.287 0.021 0.000 0.927 30 K CB -0.126 32.360 32.500 -0.022 0.000 0.712 30 K HN 0.286 nan 8.250 nan 0.000 0.441 31 K N 0.423 120.823 120.400 0.000 0.000 2.103 31 K HA -0.099 4.221 4.320 -0.001 0.000 0.207 31 K C 1.536 178.156 176.600 0.034 0.000 1.048 31 K CA 1.023 57.312 56.287 0.003 0.000 0.930 31 K CB 0.038 32.525 32.500 -0.020 0.000 0.716 31 K HN 0.026 nan 8.250 nan 0.000 0.444 32 R N 0.102 120.656 120.500 0.089 0.000 2.404 32 R HA 0.047 4.387 4.340 -0.001 0.000 0.236 32 R C 0.775 177.143 176.300 0.114 0.000 1.044 32 R CA 0.627 56.810 56.100 0.137 0.000 1.133 32 R CB -0.334 30.119 30.300 0.255 0.000 1.142 32 R HN 0.468 nan 8.270 nan 0.000 0.512 33 G N 0.569 109.411 108.800 0.070 0.000 2.168 33 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.257 33 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.257 33 G C -0.155 174.731 174.900 -0.023 0.000 0.997 33 G CA 0.296 45.393 45.100 -0.005 0.000 0.708 33 G HN 0.345 nan 8.290 nan 0.000 0.520 34 W N -0.261 120.979 121.300 -0.100 0.000 1.966 34 W HA 0.606 5.266 4.660 -0.001 0.000 0.367 34 W C 0.923 177.384 176.519 -0.096 0.000 1.451 34 W CA -0.169 57.107 57.345 -0.114 0.000 1.538 34 W CB 0.549 29.933 29.460 -0.128 0.000 1.251 34 W HN 0.113 nan 8.180 nan 0.000 0.671 35 E N 0.821 121.147 120.200 0.210 0.000 2.235 35 E HA 0.350 4.699 4.350 -0.001 0.000 0.252 35 E C -1.591 175.070 176.600 0.102 0.000 0.886 35 E CA -0.371 56.087 56.400 0.096 0.000 0.767 35 E CB 1.077 30.800 29.700 0.039 0.000 1.205 35 E HN 0.129 nan 8.360 nan 0.000 0.421 36 V N 5.763 125.706 119.914 0.048 0.000 2.465 36 V HA 0.350 4.470 4.120 -0.001 0.000 0.279 36 V C 0.193 176.280 176.094 -0.011 0.000 1.045 36 V CA -0.474 61.824 62.300 -0.002 0.000 0.938 36 V CB 1.143 32.931 31.823 -0.058 0.000 0.986 36 V HN 0.624 nan 8.190 nan 0.000 0.467 37 L N 5.031 126.243 121.223 -0.018 0.000 2.329 37 L HA 0.639 4.979 4.340 -0.001 0.000 0.279 37 L C -0.130 176.711 176.870 -0.047 0.000 1.014 37 L CA -0.402 54.431 54.840 -0.013 0.000 0.814 37 L CB 1.914 43.982 42.059 0.014 0.000 1.257 37 L HN 0.684 nan 8.230 nan 0.000 0.424 38 E N 1.680 121.857 120.200 -0.039 0.000 2.288 38 E HA 0.453 4.803 4.350 -0.001 0.000 0.268 38 E C -1.149 175.420 176.600 -0.051 0.000 0.885 38 E CA -0.733 55.628 56.400 -0.065 0.000 0.767 38 E CB 2.278 31.943 29.700 -0.058 0.000 1.220 38 E HN 0.301 nan 8.360 nan 0.000 0.427 39 S N 1.692 117.330 115.700 -0.103 0.000 2.060 39 S HA 0.063 4.532 4.470 -0.001 0.000 0.156 39 S C -0.904 173.627 174.600 -0.115 0.000 1.690 39 S CA -0.603 57.531 58.200 -0.111 0.000 1.238 39 S CB 0.097 63.168 63.200 -0.216 0.000 1.150 39 S HN 0.447 nan 8.310 nan 0.000 0.437 40 D N 2.885 123.273 120.400 -0.019 0.000 2.416 40 D HA 0.128 4.768 4.640 -0.001 0.000 0.240 40 D C 1.294 177.638 176.300 0.072 0.000 1.250 40 D CA -0.175 53.853 54.000 0.047 0.000 0.967 40 D CB 0.161 41.030 40.800 0.116 0.000 1.059 40 D HN 0.369 nan 8.370 nan 0.000 0.512 41 L N 3.143 124.379 121.223 0.021 0.000 2.013 41 L HA -0.275 4.064 4.340 -0.001 0.000 0.212 41 L C 1.788 178.719 176.870 0.102 0.000 1.073 41 L CA 1.238 56.100 54.840 0.036 0.000 0.753 41 L CB -0.613 41.407 42.059 -0.065 0.000 0.890 41 L HN 0.452 nan 8.230 nan 0.000 0.432 42 Y N -0.082 120.273 120.300 0.091 0.000 2.181 42 Y HA -0.254 4.296 4.550 -0.001 0.000 0.288 42 Y C 2.622 178.575 175.900 0.088 0.000 1.146 42 Y CA 1.372 59.526 58.100 0.091 0.000 1.164 42 Y CB -0.513 37.994 38.460 0.078 0.000 0.982 42 Y HN 0.147 nan 8.280 nan 0.000 0.515 43 A N 0.046 123.008 122.820 0.236 0.000 1.835 43 A HA -0.248 4.071 4.320 -0.001 0.000 0.215 43 A C 2.155 179.816 177.584 0.129 0.000 1.199 43 A CA 2.034 54.167 52.037 0.160 0.000 0.615 43 A CB -0.948 18.138 19.000 0.143 0.000 0.838 43 A HN 0.444 nan 8.150 nan 0.000 0.444 44 M N -0.797 118.882 119.600 0.132 0.000 2.521 44 M HA -0.133 4.347 4.480 -0.001 0.000 0.260 44 M C 0.393 176.774 176.300 0.134 0.000 1.068 44 M CA 1.237 56.619 55.300 0.137 0.000 1.060 44 M CB -0.791 31.915 32.600 0.177 0.000 1.398 44 M HN 0.584 nan 8.290 nan 0.000 0.473 45 N N -0.294 118.475 118.700 0.116 0.000 2.735 45 N HA -0.208 4.531 4.740 -0.001 0.000 0.248 45 N C -0.334 175.217 175.510 0.067 0.000 1.083 45 N CA -0.316 52.773 53.050 0.064 0.000 0.703 45 N CB -0.954 37.560 38.487 0.044 0.000 1.005 45 N HN 0.280 nan 8.380 nan 0.000 0.550 46 F N 1.890 121.828 119.950 -0.019 0.000 2.629 46 F HA 0.040 4.567 4.527 -0.000 0.000 0.369 46 F C 0.851 176.636 175.800 -0.024 0.000 1.125 46 F CA 0.074 58.077 58.000 0.006 0.000 1.330 46 F CB 0.356 39.385 39.000 0.048 0.000 1.071 46 F HN 0.090 nan 8.300 nan 0.000 0.595 47 N N 7.144 125.261 118.700 -0.972 0.000 2.414 47 N HA 0.292 5.032 4.740 -0.001 0.000 0.256 47 N C -2.032 173.062 175.510 -0.693 0.000 1.029 47 N CA -2.200 50.452 53.050 -0.663 0.000 0.948 47 N CB 1.206 39.388 38.487 -0.508 0.000 1.102 47 N HN 0.303 nan 8.380 nan 0.000 0.496 48 P HA 0.031 nan 4.420 nan 0.000 0.220 48 P C 0.306 177.586 177.300 -0.034 0.000 1.154 48 P CA 0.551 63.651 63.100 -0.000 0.000 0.830 48 P CB 0.628 32.342 31.700 0.022 0.000 0.803 49 I N 1.233 121.754 120.570 -0.082 0.000 2.648 49 I HA 0.054 4.223 4.170 -0.001 0.000 0.284 49 I C 1.073 177.136 176.117 -0.089 0.000 1.153 49 I CA -0.279 60.978 61.300 -0.073 0.000 1.426 49 I CB 0.569 38.529 38.000 -0.066 0.000 1.381 49 I HN -0.111 nan 8.210 nan 0.000 0.571 50 I N 6.573 127.076 120.570 -0.112 0.000 2.353 50 I HA 0.307 4.477 4.170 -0.001 0.000 0.293 50 I C 0.052 176.093 176.117 -0.127 0.000 0.992 50 I CA 0.433 61.619 61.300 -0.190 0.000 1.268 50 I CB 0.715 38.474 38.000 -0.403 0.000 1.387 50 I HN 0.816 nan 8.210 nan 0.000 0.478 51 S N 5.941 121.649 115.700 0.013 0.000 2.636 51 S HA 0.366 4.836 4.470 -0.001 0.000 0.268 51 S C 0.144 174.901 174.600 0.262 0.000 1.159 51 S CA -1.105 57.168 58.200 0.121 0.000 0.815 51 S CB 1.241 64.451 63.200 0.017 0.000 1.130 51 S HN 0.721 nan 8.310 nan 0.000 0.471 52 R N 0.250 120.777 120.500 0.045 0.000 2.362 52 R HA 0.119 4.458 4.340 -0.001 0.000 0.204 52 R C -0.241 176.033 176.300 -0.043 0.000 1.088 52 R CA 0.670 56.696 56.100 -0.124 0.000 1.121 52 R CB -1.137 28.695 30.300 -0.780 0.000 0.954 52 R HN 0.517 nan 8.270 nan 0.000 0.478 53 N N 0.723 119.437 118.700 0.023 0.000 2.356 53 N HA -0.028 4.711 4.740 -0.001 0.000 0.178 53 N C 0.400 175.933 175.510 0.037 0.000 1.075 53 N CA 0.350 53.401 53.050 0.002 0.000 0.889 53 N CB 0.288 38.764 38.487 -0.018 0.000 0.999 53 N HN 0.197 nan 8.380 nan 0.000 0.464 54 D N 0.121 120.589 120.400 0.112 0.000 2.378 54 D HA -0.011 4.629 4.640 -0.001 0.000 0.222 54 D C -0.065 176.282 176.300 0.079 0.000 0.980 54 D CA 0.709 54.782 54.000 0.123 0.000 0.907 54 D CB 0.348 41.309 40.800 0.269 0.000 0.899 54 D HN 0.228 nan 8.370 nan 0.000 0.527 55 I N 0.078 120.685 120.570 0.060 0.000 2.562 55 I HA 0.143 4.313 4.170 -0.001 0.000 0.301 55 I C 0.397 176.520 176.117 0.010 0.000 1.003 55 I CA -0.358 60.961 61.300 0.031 0.000 1.127 55 I CB 2.172 40.196 38.000 0.040 0.000 1.304 55 I HN -0.376 nan 8.210 nan 0.000 0.446 56 T N 3.442 117.998 114.554 0.003 0.000 2.888 56 T HA 0.738 5.088 4.350 -0.001 0.000 0.284 56 T C 0.218 174.914 174.700 -0.007 0.000 1.017 56 T CA 0.069 62.165 62.100 -0.006 0.000 1.022 56 T CB 1.515 70.377 68.868 -0.010 0.000 1.013 56 T HN 1.120 nan 8.240 nan 0.000 0.465 57 G N 2.628 111.423 108.800 -0.010 0.000 2.698 57 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.233 57 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.233 57 G C -0.768 174.128 174.900 -0.005 0.000 1.352 57 G CA -0.459 44.636 45.100 -0.009 0.000 0.879 57 G HN 0.927 nan 8.290 nan 0.000 0.567 58 E N 0.110 120.308 120.200 -0.003 0.000 2.493 58 E HA 0.291 4.641 4.350 -0.001 0.000 0.255 58 E C 1.136 177.744 176.600 0.013 0.000 0.999 58 E CA -0.595 55.806 56.400 0.002 0.000 0.934 58 E CB 0.400 30.101 29.700 0.001 0.000 0.940 58 E HN 0.437 nan 8.360 nan 0.000 0.473 59 L N 2.729 123.965 121.223 0.022 0.000 2.713 59 L HA -0.008 4.331 4.340 -0.001 0.000 0.245 59 L C 1.466 178.378 176.870 0.069 0.000 1.169 59 L CA 1.122 55.996 54.840 0.056 0.000 0.962 59 L CB -2.012 40.083 42.059 0.059 0.000 1.161 59 L HN 0.936 nan 8.230 nan 0.000 0.427 60 K N 0.532 120.955 120.400 0.038 0.000 10.248 60 K HA -0.333 3.987 4.320 -0.001 0.000 0.479 60 K C 0.350 176.974 176.600 0.039 0.000 0.461 60 K CA 2.383 58.688 56.287 0.030 0.000 1.712 60 K CB -0.908 31.606 32.500 0.024 0.000 0.800 60 K HN 0.313 nan 8.250 nan 0.000 1.182 61 D N 0.377 120.813 120.400 0.060 0.000 2.458 61 D HA 0.278 4.918 4.640 -0.001 0.000 0.258 61 D C -0.104 176.272 176.300 0.126 0.000 1.134 61 D CA 0.290 54.330 54.000 0.067 0.000 0.915 61 D CB 0.998 41.824 40.800 0.044 0.000 1.028 61 D HN 0.408 nan 8.370 nan 0.000 0.508 62 S N 1.856 117.619 115.700 0.104 0.000 2.803 62 S HA 0.102 4.572 4.470 -0.001 0.000 0.228 62 S C 1.313 175.967 174.600 0.091 0.000 0.953 62 S CA -0.159 58.107 58.200 0.110 0.000 0.983 62 S CB 0.324 63.540 63.200 0.028 0.000 0.784 62 S HN 0.163 nan 8.310 nan 0.000 0.498 63 K N 2.463 122.919 120.400 0.094 0.000 2.159 63 K HA 0.271 4.591 4.320 -0.001 0.000 0.210 63 K C 0.816 177.474 176.600 0.097 0.000 1.026 63 K CA 0.536 56.866 56.287 0.072 0.000 0.959 63 K CB -0.276 32.252 32.500 0.047 0.000 0.890 63 K HN 0.368 nan 8.250 nan 0.000 0.459 64 N N 0.964 119.719 118.700 0.091 0.000 3.209 64 N HA 0.062 4.801 4.740 -0.001 0.000 0.309 64 N C -1.205 174.373 175.510 0.113 0.000 1.384 64 N CA -0.385 52.715 53.050 0.083 0.000 1.173 64 N CB -0.536 37.975 38.487 0.040 0.000 1.460 64 N HN -0.004 nan 8.380 nan 0.000 0.534 65 F N 1.381 121.342 119.950 0.019 0.000 2.604 65 F HA 0.019 4.546 4.527 -0.000 0.000 0.393 65 F C 0.096 175.922 175.800 0.043 0.000 1.043 65 F CA 0.706 58.722 58.000 0.028 0.000 1.227 65 F CB 0.396 39.418 39.000 0.037 0.000 1.016 65 F HN 0.336 nan 8.300 nan 0.000 0.556 66 Q N 6.425 125.768 119.800 -0.762 0.000 2.303 66 Q HA 0.040 4.380 4.340 -0.001 0.000 0.267 66 Q C -0.148 175.366 176.000 -0.811 0.000 1.011 66 Q CA -0.628 54.827 55.803 -0.579 0.000 0.740 66 Q CB 1.512 30.099 28.738 -0.252 0.000 1.250 66 Q HN 0.906 nan 8.270 nan 0.000 0.458 67 Y N 4.858 124.702 120.300 -0.759 0.000 2.224 67 Y HA -0.143 4.407 4.550 -0.001 0.000 0.289 67 Y C -0.999 174.793 175.900 -0.180 0.000 1.146 67 Y CA 1.928 59.765 58.100 -0.438 0.000 1.182 67 Y CB -0.350 38.044 38.460 -0.110 0.000 0.983 67 Y HN 0.588 nan 8.280 nan 0.000 0.524 68 P HA -0.213 nan 4.420 nan 0.000 0.214 68 P C 1.949 179.208 177.300 -0.069 0.000 1.163 68 P CA 2.759 65.887 63.100 0.046 0.000 0.883 68 P CB -0.220 31.529 31.700 0.081 0.000 0.788 69 S N -0.647 114.982 115.700 -0.119 0.000 2.345 69 S HA -0.149 4.321 4.470 -0.001 0.000 0.220 69 S C 1.929 176.442 174.600 -0.145 0.000 1.031 69 S CA 0.970 59.102 58.200 -0.114 0.000 0.996 69 S CB -1.340 61.794 63.200 -0.108 0.000 0.882 69 S HN 0.027 nan 8.310 nan 0.000 0.445 70 E N 1.848 121.909 120.200 -0.231 0.000 2.171 70 E HA -0.128 4.221 4.350 -0.001 0.000 0.197 70 E C 2.530 179.020 176.600 -0.182 0.000 0.997 70 E CA 1.563 57.855 56.400 -0.180 0.000 0.810 70 E CB -0.465 29.126 29.700 -0.182 0.000 0.738 70 E HN 0.839 nan 8.360 nan 0.000 0.467 71 S N 0.309 115.819 115.700 -0.317 0.000 2.404 71 S HA -0.075 4.395 4.470 -0.001 0.000 0.223 71 S C 2.207 176.780 174.600 -0.046 0.000 1.040 71 S CA 1.035 59.079 58.200 -0.261 0.000 0.957 71 S CB -0.244 62.647 63.200 -0.514 0.000 0.826 71 S HN 0.231 nan 8.310 nan 0.000 0.491 72 S N 2.118 117.798 115.700 -0.034 0.000 2.419 72 S HA 0.062 4.531 4.470 -0.001 0.000 0.233 72 S C 1.880 176.535 174.600 0.091 0.000 1.016 72 S CA 0.762 58.988 58.200 0.042 0.000 0.974 72 S CB -0.748 62.445 63.200 -0.012 0.000 0.786 72 S HN 0.457 nan 8.310 nan 0.000 0.492 73 L N 1.405 122.641 121.223 0.022 0.000 2.095 73 L HA 0.208 4.547 4.340 -0.001 0.000 0.204 73 L C 2.696 179.579 176.870 0.022 0.000 1.080 73 L CA 1.783 56.633 54.840 0.015 0.000 0.759 73 L CB -1.579 40.472 42.059 -0.014 0.000 0.914 73 L HN 0.447 nan 8.230 nan 0.000 0.439 74 A N -0.880 121.953 122.820 0.022 0.000 1.972 74 A HA -0.293 4.027 4.320 -0.001 0.000 0.219 74 A C 2.107 179.719 177.584 0.047 0.000 1.169 74 A CA 1.485 53.534 52.037 0.021 0.000 0.635 74 A CB -0.885 18.123 19.000 0.014 0.000 0.810 74 A HN 0.606 nan 8.150 nan 0.000 0.446 75 Y N 1.102 121.393 120.300 -0.016 0.000 2.089 75 Y HA -0.221 4.329 4.550 -0.001 0.000 0.282 75 Y C 2.175 178.074 175.900 -0.002 0.000 1.139 75 Y CA 2.332 60.435 58.100 0.006 0.000 1.123 75 Y CB -0.442 38.035 38.460 0.029 0.000 0.980 75 Y HN 0.301 nan 8.280 nan 0.000 0.493 76 K N 0.042 120.351 120.400 -0.152 0.000 2.152 76 K HA -0.183 4.137 4.320 -0.001 0.000 0.206 76 K C 1.666 178.164 176.600 -0.171 0.000 1.048 76 K CA 1.834 57.998 56.287 -0.205 0.000 0.933 76 K CB -0.223 32.252 32.500 -0.042 0.000 0.721 76 K HN 0.451 nan 8.250 nan 0.000 0.447 77 E N 0.017 120.154 120.200 -0.105 0.000 2.476 77 E HA 0.023 4.373 4.350 -0.001 0.000 0.191 77 E C 0.522 177.067 176.600 -0.092 0.000 1.064 77 E CA 0.035 56.387 56.400 -0.080 0.000 0.866 77 E CB 0.213 29.887 29.700 -0.043 0.000 0.952 77 E HN 0.470 nan 8.360 nan 0.000 0.492 78 G N 2.345 111.057 108.800 -0.146 0.000 2.269 78 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.277 78 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.277 78 G C 0.558 175.416 174.900 -0.070 0.000 1.008 78 G CA 0.411 45.432 45.100 -0.131 0.000 0.774 78 G HN 0.300 nan 8.290 nan 0.000 0.511 79 R N -0.737 119.736 120.500 -0.045 0.000 2.978 79 R HA 0.421 4.761 4.340 -0.001 0.000 0.298 79 R C 0.625 176.921 176.300 -0.007 0.000 1.296 79 R CA -0.293 55.793 56.100 -0.023 0.000 1.181 79 R CB 0.295 30.585 30.300 -0.016 0.000 1.348 79 R HN 0.373 nan 8.270 nan 0.000 0.585 80 L N 0.422 121.642 121.223 -0.005 0.000 2.357 80 L HA 0.209 4.548 4.340 -0.001 0.000 0.273 80 L C 0.738 177.599 176.870 -0.015 0.000 1.080 80 L CA -0.402 54.444 54.840 0.009 0.000 0.803 80 L CB 1.691 43.773 42.059 0.039 0.000 1.174 80 L HN 0.123 nan 8.230 nan 0.000 0.443 81 S N 3.746 119.443 115.700 -0.004 0.000 2.573 81 S HA 0.001 4.471 4.470 -0.001 0.000 0.297 81 S C -1.126 173.456 174.600 -0.030 0.000 1.280 81 S CA -0.938 57.255 58.200 -0.012 0.000 1.061 81 S CB 0.592 63.792 63.200 0.000 0.000 0.812 81 S HN 0.490 nan 8.310 nan 0.000 0.500 82 P HA -0.173 nan 4.420 nan 0.000 0.216 82 P C 0.960 178.258 177.300 -0.003 0.000 1.150 82 P CA 1.461 64.550 63.100 -0.017 0.000 0.837 82 P CB -0.125 31.571 31.700 -0.006 0.000 0.786 83 D N 0.220 120.630 120.400 0.017 0.000 2.224 83 D HA -0.117 4.522 4.640 -0.001 0.000 0.205 83 D C 2.024 178.393 176.300 0.115 0.000 0.965 83 D CA 0.760 54.809 54.000 0.082 0.000 0.852 83 D CB -1.042 39.803 40.800 0.075 0.000 0.947 83 D HN 0.268 nan 8.370 nan 0.000 0.494 84 I N 0.399 120.978 120.570 0.015 0.000 2.500 84 I HA -0.156 4.013 4.170 -0.001 0.000 0.252 84 I C 2.486 178.380 176.117 -0.371 0.000 1.142 84 I CA 0.261 61.508 61.300 -0.087 0.000 1.451 84 I CB 0.094 38.036 38.000 -0.096 0.000 1.093 84 I HN -0.127 nan 8.210 nan 0.000 0.430 85 V N 1.193 120.935 119.914 -0.286 0.000 2.307 85 V HA -0.259 3.861 4.120 -0.001 0.000 0.245 85 V C 2.838 178.869 176.094 -0.105 0.000 1.045 85 V CA 1.812 63.937 62.300 -0.292 0.000 1.024 85 V CB -1.116 30.631 31.823 -0.126 0.000 0.651 85 V HN 0.469 nan 8.190 nan 0.000 0.449 86 A N 0.142 122.951 122.820 -0.018 0.000 1.915 86 A HA -0.317 4.003 4.320 -0.001 0.000 0.220 86 A C 2.177 179.824 177.584 0.104 0.000 1.198 86 A CA 2.293 54.364 52.037 0.057 0.000 0.647 86 A CB -0.547 18.505 19.000 0.087 0.000 0.825 86 A HN 0.564 nan 8.150 nan 0.000 0.456 87 E N -0.443 119.829 120.200 0.120 0.000 2.031 87 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 87 E C 1.820 178.600 176.600 0.300 0.000 0.994 87 E CA 1.557 58.098 56.400 0.234 0.000 0.800 87 E CB -0.905 28.933 29.700 0.231 0.000 0.752 87 E HN 0.883 nan 8.360 nan 0.000 0.447 88 H N 0.874 119.985 119.070 0.069 0.000 2.357 88 H HA -0.117 4.438 4.556 -0.001 0.000 0.296 88 H C 2.196 177.605 175.328 0.134 0.000 1.108 88 H CA 1.344 57.401 56.048 0.015 0.000 1.273 88 H CB 0.078 29.606 29.762 -0.389 0.000 1.367 88 H HN 0.093 nan 8.280 nan 0.000 0.498 89 K N 0.924 121.456 120.400 0.219 0.000 2.103 89 K HA -0.144 4.176 4.320 -0.001 0.000 0.207 89 K C 2.170 178.882 176.600 0.188 0.000 1.048 89 K CA 1.258 57.649 56.287 0.173 0.000 0.930 89 K CB 0.013 32.581 32.500 0.113 0.000 0.716 89 K HN 0.322 nan 8.250 nan 0.000 0.444 90 K N 0.869 121.388 120.400 0.199 0.000 2.001 90 K HA -0.087 4.233 4.320 -0.001 0.000 0.208 90 K C 2.194 178.920 176.600 0.210 0.000 1.048 90 K CA 1.112 57.508 56.287 0.181 0.000 0.932 90 K CB -0.235 32.373 32.500 0.180 0.000 0.715 90 K HN 0.053 nan 8.250 nan 0.000 0.437 91 L N 1.207 122.605 121.223 0.292 0.000 2.043 91 L HA -0.251 4.089 4.340 -0.001 0.000 0.212 91 L C 2.550 179.566 176.870 0.244 0.000 1.075 91 L CA 1.423 56.425 54.840 0.270 0.000 0.752 91 L CB -0.352 41.928 42.059 0.368 0.000 0.891 91 L HN 0.315 nan 8.230 nan 0.000 0.432 92 E N -0.416 119.987 120.200 0.339 0.000 2.160 92 E HA -0.236 4.114 4.350 -0.001 0.000 0.195 92 E C 2.076 178.799 176.600 0.205 0.000 0.991 92 E CA 1.263 57.850 56.400 0.313 0.000 0.810 92 E CB 0.037 29.930 29.700 0.320 0.000 0.742 92 E HN 0.509 nan 8.360 nan 0.000 0.466 93 A N 0.620 123.542 122.820 0.169 0.000 1.943 93 A HA 0.345 4.664 4.320 -0.001 0.000 0.213 93 A C 1.269 178.921 177.584 0.114 0.000 1.181 93 A CA 0.547 52.657 52.037 0.121 0.000 0.653 93 A CB -0.157 18.903 19.000 0.099 0.000 0.833 93 A HN 0.285 nan 8.150 nan 0.000 0.451 94 A N 0.339 123.235 122.820 0.126 0.000 2.511 94 A HA 0.322 4.641 4.320 -0.001 0.000 0.242 94 A C 0.420 178.108 177.584 0.173 0.000 1.069 94 A CA 0.274 52.388 52.037 0.128 0.000 0.763 94 A CB 0.139 19.199 19.000 0.100 0.000 1.001 94 A HN 0.398 nan 8.150 nan 0.000 0.498 95 D N 0.217 120.737 120.400 0.201 0.000 2.380 95 D HA 0.101 4.740 4.640 -0.001 0.000 0.212 95 D C -0.276 176.318 176.300 0.489 0.000 1.021 95 D CA 0.685 54.854 54.000 0.282 0.000 0.884 95 D CB 0.416 41.221 40.800 0.008 0.000 1.001 95 D HN 0.374 nan 8.370 nan 0.000 0.506 96 L N 1.460 122.901 121.223 0.364 0.000 2.404 96 L HA 0.347 4.686 4.340 -0.001 0.000 0.272 96 L C -1.324 175.567 176.870 0.034 0.000 0.980 96 L CA -0.728 54.281 54.840 0.282 0.000 0.836 96 L CB 1.977 44.172 42.059 0.227 0.000 1.238 96 L HN -0.365 nan 8.230 nan 0.000 0.408 97 V N 6.637 126.508 119.914 -0.072 0.000 2.370 97 V HA 0.512 4.631 4.120 -0.001 0.000 0.283 97 V C 0.128 175.966 176.094 -0.426 0.000 1.023 97 V CA -0.352 61.762 62.300 -0.311 0.000 0.857 97 V CB 1.367 32.951 31.823 -0.398 0.000 0.985 97 V HN 0.623 nan 8.190 nan 0.000 0.443 98 I N 5.124 125.409 120.570 -0.476 0.000 2.378 98 I HA 0.481 4.650 4.170 -0.001 0.000 0.291 98 I C -1.002 174.838 176.117 -0.462 0.000 0.992 98 I CA -0.250 60.861 61.300 -0.314 0.000 1.154 98 I CB 1.542 39.467 38.000 -0.125 0.000 1.315 98 I HN 0.417 nan 8.210 nan 0.000 0.448 99 F N 4.424 124.362 119.950 -0.019 0.000 2.388 99 F HA 0.419 4.945 4.527 -0.001 0.000 0.358 99 F C 0.259 176.108 175.800 0.082 0.000 1.122 99 F CA -0.695 57.327 58.000 0.036 0.000 1.056 99 F CB 1.384 40.472 39.000 0.148 0.000 1.155 99 F HN 0.380 nan 8.300 nan 0.000 0.461 100 Q N 5.479 125.393 119.800 0.192 0.000 2.325 100 Q HA 0.682 5.021 4.340 -0.001 0.000 0.262 100 Q C -1.378 174.752 176.000 0.217 0.000 0.968 100 Q CA -0.518 55.319 55.803 0.058 0.000 0.877 100 Q CB 1.008 29.732 28.738 -0.023 0.000 1.253 100 Q HN 0.525 nan 8.270 nan 0.000 0.448 101 F N 1.519 121.467 119.950 -0.005 0.000 2.769 101 F HA 0.703 5.230 4.527 -0.001 0.000 0.313 101 F C -3.068 172.738 175.800 0.009 0.000 1.146 101 F CA -2.115 55.904 58.000 0.033 0.000 0.934 101 F CB 1.043 40.070 39.000 0.045 0.000 1.283 101 F HN 0.340 nan 8.300 nan 0.000 0.443 102 P HA 0.268 nan 4.420 nan 0.000 0.292 102 P C -0.748 176.683 177.300 0.218 0.000 1.287 102 P CA -0.124 63.036 63.100 0.099 0.000 0.800 102 P CB 2.044 33.827 31.700 0.140 0.000 0.945 103 L N 4.048 125.302 121.223 0.052 0.000 2.540 103 L HA 0.024 4.363 4.340 -0.001 0.000 0.276 103 L C 0.065 177.013 176.870 0.130 0.000 1.212 103 L CA 1.299 56.226 54.840 0.145 0.000 0.893 103 L CB -0.296 41.740 42.059 -0.039 0.000 1.138 103 L HN 0.362 nan 8.230 nan 0.000 0.491 104 Q N 4.940 124.855 119.800 0.191 0.000 2.275 104 Q HA 0.203 4.543 4.340 -0.001 0.000 0.266 104 Q C -1.310 174.859 176.000 0.281 0.000 1.002 104 Q CA -0.602 55.277 55.803 0.127 0.000 0.761 104 Q CB 1.069 29.889 28.738 0.136 0.000 1.255 104 Q HN 0.768 nan 8.270 nan 0.000 0.446 105 W N 3.410 124.840 121.300 0.217 0.000 6.199 105 W HA -0.285 4.374 4.660 -0.001 0.000 0.416 105 W C -0.518 176.223 176.519 0.370 0.000 1.636 105 W CA -0.129 57.357 57.345 0.235 0.000 1.040 105 W CB -1.344 28.179 29.460 0.105 0.000 2.854 105 W HN 0.867 nan 8.180 nan 0.000 1.467 106 F N -1.666 118.433 119.950 0.250 0.000 3.021 106 F HA -0.270 4.256 4.527 -0.001 0.000 0.294 106 F C 1.324 177.239 175.800 0.192 0.000 0.761 106 F CA 1.633 59.761 58.000 0.214 0.000 1.102 106 F CB -1.626 37.495 39.000 0.201 0.000 1.380 106 F HN 0.318 nan 8.300 nan 0.000 0.387 107 G N -1.370 107.637 108.800 0.345 0.000 2.911 107 G HA2 0.536 4.495 3.960 -0.001 0.000 0.299 107 G HA3 0.536 4.495 3.960 -0.001 0.000 0.299 107 G C -1.018 173.984 174.900 0.169 0.000 1.283 107 G CA -0.059 45.180 45.100 0.233 0.000 0.805 107 G HN 0.168 nan 8.290 nan 0.000 0.548 108 V N 0.994 120.908 119.914 0.000 0.000 2.953 108 V HA 0.529 4.649 4.120 -0.001 0.000 0.304 108 V C -1.946 174.065 176.094 -0.138 0.000 1.073 108 V CA -1.540 60.566 62.300 -0.322 0.000 1.064 108 V CB 1.526 33.150 31.823 -0.332 0.000 1.047 108 V HN 0.508 nan 8.190 nan 0.000 0.478 109 P HA 0.221 nan 4.420 nan 0.000 0.271 109 P C 0.352 177.655 177.300 0.005 0.000 1.216 109 P CA 0.393 63.492 63.100 -0.003 0.000 0.776 109 P CB 0.848 32.582 31.700 0.057 0.000 0.881 110 A N 3.882 126.740 122.820 0.063 0.000 1.881 110 A HA -0.267 4.052 4.320 -0.001 0.000 0.219 110 A C 2.039 179.638 177.584 0.025 0.000 1.215 110 A CA 2.069 54.136 52.037 0.050 0.000 0.648 110 A CB -1.749 17.289 19.000 0.063 0.000 0.832 110 A HN 0.681 nan 8.150 nan 0.000 0.455 111 I N -0.992 119.581 120.570 0.006 0.000 2.264 111 I HA -0.227 3.943 4.170 -0.001 0.000 0.248 111 I C 2.373 178.496 176.117 0.010 0.000 1.111 111 I CA 1.416 62.707 61.300 -0.014 0.000 1.382 111 I CB -0.047 37.844 38.000 -0.182 0.000 1.060 111 I HN 0.492 nan 8.210 nan 0.000 0.418 112 L N 0.492 121.665 121.223 -0.083 0.000 2.023 112 L HA -0.239 4.101 4.340 -0.001 0.000 0.205 112 L C 2.559 179.252 176.870 -0.295 0.000 1.073 112 L CA 1.511 56.194 54.840 -0.262 0.000 0.745 112 L CB -0.406 41.413 42.059 -0.400 0.000 0.900 112 L HN 0.165 nan 8.230 nan 0.000 0.435 113 K N 0.400 120.737 120.400 -0.104 0.000 2.059 113 K HA -0.197 4.123 4.320 -0.001 0.000 0.212 113 K C 1.813 178.492 176.600 0.132 0.000 1.050 113 K CA 1.943 58.296 56.287 0.110 0.000 0.927 113 K CB -1.039 31.523 32.500 0.103 0.000 0.714 113 K HN 0.393 nan 8.250 nan 0.000 0.447 114 G N -0.457 108.409 108.800 0.111 0.000 2.469 114 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.219 114 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.219 114 G C 1.453 176.525 174.900 0.287 0.000 1.150 114 G CA 0.971 46.173 45.100 0.169 0.000 0.763 114 G HN 0.587 nan 8.290 nan 0.000 0.561 115 W N 0.771 122.105 121.300 0.057 0.000 2.338 115 W HA -0.026 4.634 4.660 -0.001 0.000 0.304 115 W C 2.173 178.711 176.519 0.032 0.000 1.212 115 W CA 1.349 58.673 57.345 -0.035 0.000 1.264 115 W CB -0.282 28.920 29.460 -0.431 0.000 1.142 115 W HN 0.138 nan 8.180 nan 0.000 0.512 116 F N 0.952 121.097 119.950 0.324 0.000 2.051 116 F HA -0.175 4.352 4.527 -0.001 0.000 0.296 116 F C 2.379 178.205 175.800 0.042 0.000 1.122 116 F CA 2.084 60.175 58.000 0.153 0.000 1.201 116 F CB -1.472 37.592 39.000 0.106 0.000 0.978 116 F HN -0.070 nan 8.300 nan 0.000 0.472 117 E N -0.406 119.948 120.200 0.257 0.000 2.171 117 E HA -0.214 4.135 4.350 -0.001 0.000 0.197 117 E C 2.287 178.954 176.600 0.112 0.000 0.997 117 E CA 1.102 57.579 56.400 0.128 0.000 0.810 117 E CB -0.094 29.642 29.700 0.059 0.000 0.738 117 E HN 0.380 nan 8.360 nan 0.000 0.467 118 R N -0.239 120.334 120.500 0.121 0.000 2.123 118 R HA 0.060 4.400 4.340 -0.001 0.000 0.209 118 R C 2.380 178.763 176.300 0.138 0.000 1.078 118 R CA 0.428 56.616 56.100 0.146 0.000 1.028 118 R CB 0.077 30.476 30.300 0.165 0.000 0.939 118 R HN 0.040 nan 8.270 nan 0.000 0.463 119 V N 2.012 121.901 119.914 -0.042 0.000 2.302 119 V HA -0.074 4.046 4.120 -0.001 0.000 0.243 119 V C 1.494 177.698 176.094 0.185 0.000 1.036 119 V CA 1.044 63.291 62.300 -0.088 0.000 1.020 119 V CB -0.223 31.044 31.823 -0.927 0.000 0.657 119 V HN 0.202 nan 8.190 nan 0.000 0.453 120 L N 2.135 123.433 121.223 0.125 0.000 2.400 120 L HA 0.115 4.454 4.340 -0.001 0.000 0.262 120 L C -0.324 176.736 176.870 0.316 0.000 1.309 120 L CA -0.156 54.841 54.840 0.262 0.000 1.186 120 L CB -0.706 41.514 42.059 0.269 0.000 1.375 120 L HN 0.103 nan 8.230 nan 0.000 0.433 121 V N 1.442 121.508 119.914 0.253 0.000 2.686 121 V HA 0.298 4.418 4.120 -0.001 0.000 0.295 121 V C 1.016 177.041 176.094 -0.115 0.000 1.055 121 V CA -0.704 61.671 62.300 0.126 0.000 1.050 121 V CB 1.318 33.150 31.823 0.015 0.000 0.984 121 V HN 0.709 nan 8.190 nan 0.000 0.482 122 A N 3.323 126.006 122.820 -0.228 0.000 2.488 122 A HA 0.545 4.865 4.320 -0.001 0.000 0.249 122 A C 1.435 178.724 177.584 -0.491 0.000 1.083 122 A CA 0.618 52.164 52.037 -0.818 0.000 0.768 122 A CB -0.375 18.347 19.000 -0.463 0.000 1.017 122 A HN 2.043 nan 8.150 nan 0.000 0.496 123 G N 0.776 109.264 108.800 -0.520 0.000 2.279 123 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.223 123 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.223 123 G C 0.709 175.481 174.900 -0.213 0.000 1.015 123 G CA 0.950 45.912 45.100 -0.229 0.000 0.621 123 G HN 1.453 nan 8.290 nan 0.000 0.506 124 F N 1.691 121.232 119.950 -0.682 0.000 2.479 124 F HA 0.690 5.217 4.527 -0.001 0.000 0.280 124 F C 2.415 177.875 175.800 -0.567 0.000 0.982 124 F CA 1.852 59.447 58.000 -0.675 0.000 1.276 124 F CB -0.460 37.804 39.000 -1.227 0.000 1.137 124 F HN 0.305 nan 8.300 nan 0.000 0.660 125 A N -0.753 121.647 122.820 -0.701 0.000 1.970 125 A HA 0.184 4.503 4.320 -0.001 0.000 0.216 125 A C -0.304 177.028 177.584 -0.420 0.000 1.170 125 A CA 1.506 53.163 52.037 -0.633 0.000 0.645 125 A CB -0.859 18.173 19.000 0.053 0.000 0.816 125 A HN 0.695 nan 8.150 nan 0.000 0.447 126 Y N -4.859 115.203 120.300 -0.397 0.000 2.741 126 Y HA 0.671 5.220 4.550 -0.001 0.000 0.339 126 Y C -0.887 174.895 175.900 -0.196 0.000 1.226 126 Y CA -1.037 56.850 58.100 -0.356 0.000 1.072 126 Y CB 0.345 38.655 38.460 -0.250 0.000 1.331 126 Y HN -0.166 nan 8.280 nan 0.000 0.453 127 T N 1.168 115.621 114.554 -0.168 0.000 3.012 127 T HA 0.202 4.552 4.350 -0.001 0.000 0.330 127 T C -0.585 174.184 174.700 0.115 0.000 1.321 127 T CA -0.610 61.463 62.100 -0.045 0.000 1.067 127 T CB 0.752 69.568 68.868 -0.087 0.000 1.235 127 T HN 0.689 nan 8.240 nan 0.000 0.479 128 Y N 1.326 121.688 120.300 0.104 0.000 2.298 128 Y HA -0.097 4.453 4.550 -0.001 0.000 0.287 128 Y C 2.425 178.396 175.900 0.118 0.000 1.164 128 Y CA 1.634 59.833 58.100 0.164 0.000 1.229 128 Y CB -0.318 38.319 38.460 0.295 0.000 0.977 128 Y HN 0.797 nan 8.280 nan 0.000 0.538 129 A N -0.468 122.474 122.820 0.204 0.000 1.935 129 A HA 0.357 4.676 4.320 -0.001 0.000 0.214 129 A C 1.534 179.123 177.584 0.008 0.000 1.178 129 A CA 0.728 52.827 52.037 0.103 0.000 0.640 129 A CB -0.597 18.447 19.000 0.073 0.000 0.825 129 A HN 0.187 nan 8.150 nan 0.000 0.447 130 A N 0.356 123.142 122.820 -0.057 0.000 2.838 130 A HA 0.693 5.013 4.320 -0.001 0.000 0.337 130 A C -0.083 177.335 177.584 -0.276 0.000 1.383 130 A CA -0.298 51.650 52.037 -0.148 0.000 0.985 130 A CB -0.410 18.483 19.000 -0.178 0.000 1.157 130 A HN 0.417 nan 8.150 nan 0.000 0.497 131 M N 0.646 120.083 119.600 -0.273 0.000 2.664 131 M HA 0.496 4.975 4.480 -0.001 0.000 0.314 131 M C 0.097 176.214 176.300 -0.305 0.000 1.200 131 M CA -0.548 54.449 55.300 -0.507 0.000 0.916 131 M CB 1.138 33.528 32.600 -0.351 0.000 1.717 131 M HN 0.713 nan 8.290 nan 0.000 0.470 132 Y N 0.177 120.193 120.300 -0.473 0.000 2.428 132 Y HA -0.437 4.113 4.550 -0.001 0.000 0.388 132 Y C 1.402 177.172 175.900 -0.216 0.000 0.993 132 Y CA 2.165 60.085 58.100 -0.300 0.000 2.244 132 Y CB -1.463 36.862 38.460 -0.225 0.000 1.004 132 Y HN 0.860 nan 8.280 nan 0.000 0.696 133 D N -0.041 120.391 120.400 0.053 0.000 2.407 133 D HA -0.054 4.586 4.640 -0.001 0.000 0.234 133 D C 0.657 176.934 176.300 -0.038 0.000 1.029 133 D CA 1.293 55.292 54.000 -0.001 0.000 0.937 133 D CB -0.497 40.321 40.800 0.030 0.000 0.882 133 D HN 0.439 nan 8.370 nan 0.000 0.531 134 N N -0.235 118.420 118.700 -0.076 0.000 2.197 134 N HA 0.137 4.877 4.740 -0.001 0.000 0.201 134 N C 1.048 176.453 175.510 -0.174 0.000 1.148 134 N CA 0.300 53.292 53.050 -0.096 0.000 0.883 134 N CB 0.482 38.924 38.487 -0.075 0.000 1.012 134 N HN 0.259 nan 8.380 nan 0.000 0.507 135 G N 2.022 110.675 108.800 -0.245 0.000 2.568 135 G HA2 0.030 3.990 3.960 -0.001 0.000 0.231 135 G HA3 0.030 3.990 3.960 -0.001 0.000 0.231 135 G C -1.459 173.224 174.900 -0.361 0.000 1.261 135 G CA -0.541 44.343 45.100 -0.361 0.000 0.855 135 G HN 0.029 nan 8.290 nan 0.000 0.576 136 P HA -0.056 nan 4.420 nan 0.000 0.218 136 P C 1.062 178.079 177.300 -0.471 0.000 1.149 136 P CA 0.883 63.639 63.100 -0.573 0.000 0.817 136 P CB 0.087 31.257 31.700 -0.883 0.000 0.785 137 F N 0.013 119.704 119.950 -0.432 0.000 2.692 137 F HA 0.079 4.606 4.527 -0.001 0.000 0.303 137 F C 2.015 177.609 175.800 -0.343 0.000 1.114 137 F CA -0.326 57.355 58.000 -0.532 0.000 1.361 137 F CB -1.530 36.752 39.000 -1.197 0.000 1.063 137 F HN 0.063 nan 8.300 nan 0.000 0.550 138 Q N -0.065 119.693 119.800 -0.071 0.000 2.389 138 Q HA -0.252 4.088 4.340 -0.001 0.000 0.213 138 Q C 0.799 176.831 176.000 0.053 0.000 0.989 138 Q CA 2.070 57.864 55.803 -0.015 0.000 0.891 138 Q CB -0.879 27.836 28.738 -0.039 0.000 0.923 138 Q HN 0.508 nan 8.270 nan 0.000 0.455 139 N N -0.165 118.588 118.700 0.089 0.000 2.373 139 N HA 0.070 4.810 4.740 -0.001 0.000 0.181 139 N C -0.414 175.244 175.510 0.247 0.000 1.082 139 N CA -0.147 52.992 53.050 0.147 0.000 0.885 139 N CB 0.431 39.006 38.487 0.147 0.000 0.977 139 N HN 0.162 nan 8.380 nan 0.000 0.462 140 K N 1.081 121.641 120.400 0.266 0.000 2.098 140 K HA 0.377 4.696 4.320 -0.001 0.000 0.258 140 K C -0.492 176.391 176.600 0.472 0.000 0.973 140 K CA -0.342 56.199 56.287 0.423 0.000 0.898 140 K CB 1.639 34.404 32.500 0.443 0.000 1.057 140 K HN -0.125 nan 8.250 nan 0.000 0.447 141 K N 0.716 121.369 120.400 0.421 0.000 2.259 141 K HA 0.397 4.716 4.320 -0.001 0.000 0.249 141 K C -0.707 175.960 176.600 0.112 0.000 0.942 141 K CA -0.664 55.761 56.287 0.231 0.000 0.816 141 K CB 2.205 34.739 32.500 0.056 0.000 1.155 141 K HN 0.456 nan 8.250 nan 0.000 0.428 142 T N 1.705 116.247 114.554 -0.021 0.000 2.883 142 T HA 0.703 5.053 4.350 -0.001 0.000 0.301 142 T C -1.994 172.709 174.700 0.005 0.000 1.158 142 T CA -0.761 61.252 62.100 -0.146 0.000 1.007 142 T CB 0.865 69.407 68.868 -0.544 0.000 1.186 142 T HN 0.498 nan 8.240 nan 0.000 0.499 143 L N 1.305 122.570 121.223 0.070 0.000 2.568 143 L HA 0.848 5.187 4.340 -0.001 0.000 0.257 143 L C -2.101 174.873 176.870 0.173 0.000 1.024 143 L CA -1.031 53.875 54.840 0.110 0.000 0.854 143 L CB 1.460 43.580 42.059 0.101 0.000 1.460 143 L HN 0.553 nan 8.230 nan 0.000 0.409 144 L N 1.280 122.568 121.223 0.108 0.000 2.333 144 L HA 0.708 5.048 4.340 -0.001 0.000 0.280 144 L C -0.028 176.765 176.870 -0.129 0.000 1.004 144 L CA -0.638 54.253 54.840 0.085 0.000 0.820 144 L CB 1.755 43.868 42.059 0.089 0.000 1.247 144 L HN 0.803 nan 8.230 nan 0.000 0.416 145 S N 4.609 120.168 115.700 -0.234 0.000 2.532 145 S HA 0.655 5.124 4.470 -0.001 0.000 0.318 145 S C -0.484 173.752 174.600 -0.607 0.000 1.083 145 S CA -0.456 57.470 58.200 -0.458 0.000 1.131 145 S CB 0.019 62.898 63.200 -0.535 0.000 0.973 145 S HN 0.457 nan 8.310 nan 0.000 0.468 146 I N 3.454 123.640 120.570 -0.639 0.000 2.607 146 I HA 0.424 4.593 4.170 -0.001 0.000 0.305 146 I C -0.006 175.793 176.117 -0.529 0.000 0.995 146 I CA -0.678 60.168 61.300 -0.756 0.000 1.148 146 I CB 2.399 39.965 38.000 -0.724 0.000 1.323 146 I HN 0.381 nan 8.210 nan 0.000 0.461 147 T N 2.474 116.772 114.554 -0.427 0.000 2.815 147 T HA 0.306 4.655 4.350 -0.001 0.000 0.289 147 T C -0.310 174.239 174.700 -0.252 0.000 1.000 147 T CA -0.403 61.529 62.100 -0.280 0.000 0.958 147 T CB 1.425 70.216 68.868 -0.130 0.000 0.944 147 T HN 0.554 nan 8.240 nan 0.000 0.442 148 T N 1.713 116.095 114.554 -0.288 0.000 2.895 148 T HA 0.568 4.918 4.350 -0.001 0.000 0.283 148 T C 1.400 176.042 174.700 -0.098 0.000 1.014 148 T CA -0.186 61.798 62.100 -0.193 0.000 1.037 148 T CB 1.241 69.954 68.868 -0.259 0.000 1.006 148 T HN 0.657 nan 8.240 nan 0.000 0.468 149 G N 2.434 111.211 108.800 -0.038 0.000 2.411 149 G HA2 0.266 4.225 3.960 -0.001 0.000 0.213 149 G HA3 0.266 4.225 3.960 -0.001 0.000 0.213 149 G C 0.842 175.710 174.900 -0.053 0.000 1.166 149 G CA 0.426 45.486 45.100 -0.067 0.000 0.802 149 G HN 0.890 nan 8.290 nan 0.000 0.533 150 G N 0.059 108.924 108.800 0.108 0.000 2.653 150 G HA2 0.401 4.360 3.960 -0.001 0.000 0.265 150 G HA3 0.401 4.360 3.960 -0.001 0.000 0.265 150 G C 0.330 175.333 174.900 0.172 0.000 1.237 150 G CA 0.555 45.745 45.100 0.150 0.000 0.946 150 G HN 0.718 nan 8.290 nan 0.000 0.522 151 S N -1.281 114.478 115.700 0.098 0.000 2.654 151 S HA 0.514 4.984 4.470 -0.001 0.000 0.283 151 S C 1.605 176.177 174.600 -0.047 0.000 1.180 151 S CA 0.071 58.302 58.200 0.051 0.000 1.021 151 S CB 1.436 64.636 63.200 -0.000 0.000 1.018 151 S HN 1.046 nan 8.310 nan 0.000 0.532 152 G N 1.614 110.191 108.800 -0.371 0.000 2.505 152 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.220 152 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.220 152 G C 1.622 176.251 174.900 -0.451 0.000 1.145 152 G CA 1.372 45.871 45.100 -1.002 0.000 0.761 152 G HN 1.103 nan 8.290 nan 0.000 0.571 153 S N 0.381 115.929 115.700 -0.254 0.000 2.383 153 S HA -0.097 4.373 4.470 -0.001 0.000 0.229 153 S C 2.347 176.839 174.600 -0.180 0.000 1.030 153 S CA 1.602 59.698 58.200 -0.173 0.000 1.002 153 S CB -0.422 62.702 63.200 -0.127 0.000 0.829 153 S HN 0.355 nan 8.310 nan 0.000 0.467 154 M N -0.109 119.351 119.600 -0.234 0.000 2.260 154 M HA -0.096 4.383 4.480 -0.001 0.000 0.261 154 M C 1.161 177.154 176.300 -0.512 0.000 1.066 154 M CA 1.615 56.650 55.300 -0.442 0.000 1.082 154 M CB -0.452 31.765 32.600 -0.639 0.000 1.388 154 M HN 0.412 nan 8.290 nan 0.000 0.419 155 Y N -0.787 119.417 120.300 -0.159 0.000 2.458 155 Y HA 0.134 4.683 4.550 -0.001 0.000 0.256 155 Y C 1.687 177.551 175.900 -0.060 0.000 1.159 155 Y CA -0.481 57.582 58.100 -0.062 0.000 1.261 155 Y CB -0.122 38.344 38.460 0.009 0.000 1.119 155 Y HN 0.121 nan 8.280 nan 0.000 0.524 156 S N 0.065 115.765 115.700 -0.000 0.000 2.587 156 S HA 0.004 4.474 4.470 -0.001 0.000 0.260 156 S C 1.365 175.968 174.600 0.004 0.000 1.353 156 S CA -0.467 57.725 58.200 -0.012 0.000 0.995 156 S CB 0.501 63.669 63.200 -0.054 0.000 0.912 156 S HN 0.354 nan 8.310 nan 0.000 0.568 157 L N -0.127 121.099 121.223 0.006 0.000 2.127 157 L HA -0.151 4.189 4.340 -0.001 0.000 0.211 157 L C 1.764 178.635 176.870 0.002 0.000 1.089 157 L CA 1.475 56.322 54.840 0.012 0.000 0.757 157 L CB -0.730 41.335 42.059 0.010 0.000 0.899 157 L HN 0.686 nan 8.230 nan 0.000 0.434 158 Q N -0.151 119.641 119.800 -0.014 0.000 2.201 158 Q HA 0.237 4.576 4.340 -0.001 0.000 0.217 158 Q C 0.558 176.534 176.000 -0.040 0.000 0.860 158 Q CA -0.056 55.734 55.803 -0.021 0.000 0.984 158 Q CB 0.578 29.303 28.738 -0.022 0.000 1.095 158 Q HN 0.287 nan 8.270 nan 0.000 0.477 159 G N -1.094 107.676 108.800 -0.051 0.000 2.477 159 G HA2 0.350 4.309 3.960 -0.001 0.000 0.304 159 G HA3 0.350 4.309 3.960 -0.001 0.000 0.304 159 G C 0.860 175.705 174.900 -0.093 0.000 1.175 159 G CA -0.636 44.402 45.100 -0.104 0.000 0.907 159 G HN 0.075 nan 8.290 nan 0.000 0.509 160 V N 0.287 120.107 119.914 -0.156 0.000 2.233 160 V HA -0.249 3.870 4.120 -0.001 0.000 0.247 160 V C 2.343 178.477 176.094 0.066 0.000 1.050 160 V CA 2.284 64.539 62.300 -0.075 0.000 1.010 160 V CB -1.263 30.480 31.823 -0.133 0.000 0.637 160 V HN 0.820 nan 8.190 nan 0.000 0.444 161 H N 0.315 119.342 119.070 -0.072 0.000 2.457 161 H HA 0.305 4.861 4.556 -0.001 0.000 0.294 161 H C 1.308 176.699 175.328 0.104 0.000 1.064 161 H CA 0.139 56.213 56.048 0.044 0.000 1.330 161 H CB -0.043 29.569 29.762 -0.249 0.000 1.395 161 H HN 0.619 nan 8.280 nan 0.000 0.541 162 G N 0.980 109.858 108.800 0.130 0.000 2.663 162 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.686 162 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.686 162 G C -1.188 173.803 174.900 0.152 0.000 1.288 162 G CA -0.499 44.682 45.100 0.134 0.000 0.836 162 G HN 0.311 nan 8.290 nan 0.000 0.584 163 D N -0.040 120.432 120.400 0.119 0.000 2.772 163 D HA 0.102 4.741 4.640 -0.001 0.000 0.227 163 D C 1.620 178.019 176.300 0.164 0.000 1.114 163 D CA 0.490 54.560 54.000 0.117 0.000 0.832 163 D CB 0.757 41.603 40.800 0.076 0.000 1.154 163 D HN 0.595 nan 8.370 nan 0.000 0.514 164 M N 4.626 124.332 119.600 0.177 0.000 2.229 164 M HA -0.128 4.351 4.480 -0.001 0.000 0.264 164 M C 1.356 177.728 176.300 0.119 0.000 1.063 164 M CA 1.341 56.739 55.300 0.163 0.000 1.114 164 M CB -0.233 32.444 32.600 0.128 0.000 1.387 164 M HN 0.362 nan 8.290 nan 0.000 0.420 165 N N -0.183 118.581 118.700 0.108 0.000 2.104 165 N HA -0.159 4.580 4.740 -0.001 0.000 0.190 165 N C 1.760 177.368 175.510 0.163 0.000 1.024 165 N CA 1.865 54.983 53.050 0.114 0.000 0.853 165 N CB -0.552 37.978 38.487 0.071 0.000 1.008 165 N HN 0.321 nan 8.380 nan 0.000 0.424 166 V N 2.335 122.334 119.914 0.142 0.000 2.287 166 V HA -0.210 3.910 4.120 -0.001 0.000 0.248 166 V C 2.377 178.618 176.094 0.244 0.000 1.053 166 V CA 1.302 63.703 62.300 0.168 0.000 1.027 166 V CB -0.413 31.491 31.823 0.136 0.000 0.646 166 V HN 0.236 nan 8.190 nan 0.000 0.447 167 I N -0.481 120.219 120.570 0.216 0.000 2.208 167 I HA -0.285 3.885 4.170 -0.001 0.000 0.245 167 I C 2.290 178.522 176.117 0.193 0.000 1.097 167 I CA 1.701 63.128 61.300 0.213 0.000 1.363 167 I CB -0.354 37.731 38.000 0.142 0.000 1.051 167 I HN 0.275 nan 8.210 nan 0.000 0.413 168 L N -0.582 120.747 121.223 0.177 0.000 2.109 168 L HA -0.207 4.132 4.340 -0.001 0.000 0.207 168 L C 2.491 179.487 176.870 0.210 0.000 1.086 168 L CA 1.008 55.946 54.840 0.162 0.000 0.760 168 L CB -0.742 41.399 42.059 0.137 0.000 0.910 168 L HN 0.536 nan 8.230 nan 0.000 0.437 169 W N 3.095 124.451 121.300 0.094 0.000 2.280 169 W HA -0.257 4.402 4.660 -0.001 0.000 0.332 169 W C -0.710 175.862 176.519 0.088 0.000 1.300 169 W CA 2.267 59.681 57.345 0.115 0.000 1.274 169 W CB -1.621 27.895 29.460 0.093 0.000 1.141 169 W HN 0.123 nan 8.180 nan 0.000 0.474 170 P HA -0.196 nan 4.420 nan 0.000 0.218 170 P C 1.621 178.777 177.300 -0.240 0.000 1.148 170 P CA 2.381 65.387 63.100 -0.157 0.000 0.822 170 P CB -0.343 31.365 31.700 0.014 0.000 0.784 171 I N -1.333 119.146 120.570 -0.152 0.000 2.339 171 I HA -0.168 4.001 4.170 -0.001 0.000 0.245 171 I C 2.460 178.429 176.117 -0.247 0.000 1.096 171 I CA 1.217 62.389 61.300 -0.213 0.000 1.408 171 I CB -0.645 37.296 38.000 -0.099 0.000 1.092 171 I HN -0.069 nan 8.210 nan 0.000 0.423 172 Q N -0.048 119.674 119.800 -0.130 0.000 2.096 172 Q HA -0.130 4.210 4.340 -0.001 0.000 0.197 172 Q C 2.380 178.225 176.000 -0.258 0.000 0.964 172 Q CA 1.768 57.530 55.803 -0.068 0.000 0.838 172 Q CB -0.127 28.734 28.738 0.204 0.000 0.906 172 Q HN 0.379 nan 8.270 nan 0.000 0.444 173 S N -0.099 115.363 115.700 -0.396 0.000 2.404 173 S HA 0.006 4.475 4.470 -0.001 0.000 0.223 173 S C 1.960 176.251 174.600 -0.515 0.000 1.040 173 S CA 0.864 58.666 58.200 -0.665 0.000 0.957 173 S CB -0.251 62.105 63.200 -1.407 0.000 0.826 173 S HN 0.446 nan 8.310 nan 0.000 0.491 174 G N 1.329 109.792 108.800 -0.563 0.000 2.402 174 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.216 174 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.216 174 G C 1.322 175.943 174.900 -0.464 0.000 1.162 174 G CA 1.058 45.888 45.100 -0.450 0.000 0.777 174 G HN 0.568 nan 8.290 nan 0.000 0.539 175 I N -0.703 119.605 120.570 -0.437 0.000 3.136 175 I HA 0.183 4.353 4.170 -0.001 0.000 0.262 175 I C 2.494 178.475 176.117 -0.228 0.000 1.132 175 I CA 0.078 61.116 61.300 -0.437 0.000 1.450 175 I CB -0.180 37.412 38.000 -0.681 0.000 1.315 175 I HN 0.027 nan 8.210 nan 0.000 0.460 176 L N 0.523 121.620 121.223 -0.210 0.000 2.044 176 L HA -0.096 4.244 4.340 -0.001 0.000 0.205 176 L C 2.740 179.598 176.870 -0.021 0.000 1.075 176 L CA 1.092 55.952 54.840 0.033 0.000 0.747 176 L CB -0.551 41.474 42.059 -0.056 0.000 0.903 176 L HN 0.176 nan 8.230 nan 0.000 0.435 177 R N 0.298 120.611 120.500 -0.313 0.000 2.092 177 R HA -0.185 4.155 4.340 -0.001 0.000 0.231 177 R C 2.150 178.186 176.300 -0.441 0.000 1.119 177 R CA 1.397 57.233 56.100 -0.441 0.000 0.970 177 R CB -0.945 28.870 30.300 -0.809 0.000 0.864 177 R HN 0.194 nan 8.270 nan 0.000 0.440 178 F N 0.194 119.680 119.950 -0.773 0.000 2.043 178 F HA -0.323 4.203 4.527 -0.001 0.000 0.297 178 F C 2.015 177.388 175.800 -0.712 0.000 1.118 178 F CA 2.123 59.416 58.000 -1.180 0.000 1.202 178 F CB -0.671 37.804 39.000 -0.874 0.000 0.965 178 F HN 0.078 nan 8.300 nan 0.000 0.482 179 C N 0.396 119.536 119.300 -0.268 0.000 2.449 179 C HA 0.255 4.715 4.460 -0.001 0.000 0.283 179 C C 2.201 176.970 174.990 -0.368 0.000 1.453 179 C CA 0.961 59.825 59.018 -0.258 0.000 1.779 179 C CB -1.164 26.619 27.740 0.072 0.000 1.779 179 C HN 0.938 nan 8.230 nan 0.000 0.546 180 G N -1.272 107.349 108.800 -0.298 0.000 2.284 180 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.201 180 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.201 180 G C 0.077 174.925 174.900 -0.088 0.000 0.998 180 G CA -0.484 44.477 45.100 -0.231 0.000 0.651 180 G HN 0.285 nan 8.290 nan 0.000 0.489 181 F N 2.258 122.225 119.950 0.029 0.000 2.650 181 F HA 0.296 4.823 4.527 -0.001 0.000 0.355 181 F C 1.290 177.078 175.800 -0.019 0.000 1.163 181 F CA 0.597 58.619 58.000 0.038 0.000 1.374 181 F CB 0.495 39.523 39.000 0.047 0.000 1.065 181 F HN 0.044 nan 8.300 nan 0.000 0.616 182 Q N 2.077 122.050 119.800 0.288 0.000 2.360 182 Q HA 0.312 4.651 4.340 -0.001 0.000 0.254 182 Q C -0.926 175.169 176.000 0.159 0.000 0.975 182 Q CA -0.556 55.340 55.803 0.155 0.000 0.912 182 Q CB 1.708 30.495 28.738 0.082 0.000 1.212 182 Q HN 0.312 nan 8.270 nan 0.000 0.452 183 V N 5.271 125.295 119.914 0.184 0.000 2.389 183 V HA 0.216 4.336 4.120 -0.001 0.000 0.264 183 V C 0.660 176.876 176.094 0.203 0.000 1.049 183 V CA -0.195 62.224 62.300 0.198 0.000 0.932 183 V CB 0.195 32.187 31.823 0.282 0.000 1.011 183 V HN 0.603 nan 8.190 nan 0.000 0.475 184 L N 3.262 124.562 121.223 0.129 0.000 2.479 184 L HA 0.407 4.747 4.340 -0.001 0.000 0.249 184 L C 0.863 177.795 176.870 0.103 0.000 1.178 184 L CA -0.683 54.220 54.840 0.105 0.000 0.811 184 L CB 0.508 42.615 42.059 0.081 0.000 1.187 184 L HN 0.561 nan 8.230 nan 0.000 0.480 185 E N 2.230 122.480 120.200 0.082 0.000 2.465 185 E HA 0.043 4.393 4.350 -0.001 0.000 0.260 185 E C -2.173 174.454 176.600 0.044 0.000 0.980 185 E CA -1.423 55.014 56.400 0.062 0.000 0.927 185 E CB 0.096 29.826 29.700 0.050 0.000 0.934 185 E HN 0.261 nan 8.360 nan 0.000 0.459 186 P HA -0.028 nan 4.420 nan 0.000 0.276 186 P C -0.813 176.425 177.300 -0.104 0.000 1.230 186 P CA -0.257 62.819 63.100 -0.039 0.000 0.776 186 P CB 0.804 32.476 31.700 -0.047 0.000 0.888 187 Q N 3.065 122.751 119.800 -0.191 0.000 2.423 187 Q HA 0.267 4.607 4.340 -0.001 0.000 0.235 187 Q C -0.919 174.866 176.000 -0.358 0.000 1.100 187 Q CA 0.120 55.746 55.803 -0.296 0.000 0.908 187 Q CB -0.873 27.525 28.738 -0.566 0.000 1.312 187 Q HN 0.398 nan 8.270 nan 0.000 0.497 188 L N 4.035 125.078 121.223 -0.300 0.000 2.265 188 L HA 0.473 4.812 4.340 -0.001 0.000 0.288 188 L C -0.688 175.920 176.870 -0.437 0.000 1.058 188 L CA -0.926 53.651 54.840 -0.438 0.000 0.809 188 L CB 1.306 43.112 42.059 -0.420 0.000 1.179 188 L HN 0.265 nan 8.230 nan 0.000 0.429 189 V N 4.109 123.715 119.914 -0.512 0.000 2.304 189 V HA 0.292 4.412 4.120 -0.001 0.000 0.278 189 V C -0.556 175.284 176.094 -0.424 0.000 1.018 189 V CA -0.602 61.486 62.300 -0.354 0.000 0.814 189 V CB 0.773 32.450 31.823 -0.242 0.000 1.021 189 V HN 0.395 nan 8.190 nan 0.000 0.440 190 Y N 2.475 122.674 120.300 -0.168 0.000 2.304 190 Y HA 0.331 4.881 4.550 -0.001 0.000 0.328 190 Y C 1.303 177.103 175.900 -0.166 0.000 1.123 190 Y CA -0.046 57.962 58.100 -0.153 0.000 1.218 190 Y CB 1.213 39.614 38.460 -0.099 0.000 1.207 190 Y HN 0.879 nan 8.280 nan 0.000 0.495 191 S N 1.467 117.143 115.700 -0.041 0.000 3.509 191 S HA -0.228 4.242 4.470 -0.001 0.000 0.314 191 S C 0.257 174.730 174.600 -0.212 0.000 0.844 191 S CA 0.557 58.641 58.200 -0.194 0.000 1.361 191 S CB -1.754 61.281 63.200 -0.276 0.000 1.359 191 S HN 0.744 nan 8.310 nan 0.000 0.501 192 I N 1.049 121.470 120.570 -0.248 0.000 3.419 192 I HA 0.133 4.302 4.170 -0.001 0.000 0.286 192 I C 2.326 178.323 176.117 -0.200 0.000 1.268 192 I CA 0.523 61.639 61.300 -0.308 0.000 1.414 192 I CB -0.627 37.073 38.000 -0.500 0.000 1.074 192 I HN 0.717 nan 8.210 nan 0.000 0.457 193 G N 0.182 108.882 108.800 -0.166 0.000 2.650 193 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.214 193 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.214 193 G C 1.247 176.274 174.900 0.212 0.000 1.136 193 G CA 0.471 45.555 45.100 -0.027 0.000 0.789 193 G HN 0.362 nan 8.290 nan 0.000 0.536 194 H N -0.166 118.865 119.070 -0.065 0.000 2.695 194 H HA 0.121 4.677 4.556 -0.001 0.000 0.267 194 H C 1.569 176.859 175.328 -0.062 0.000 0.973 194 H CA 0.387 56.404 56.048 -0.050 0.000 1.223 194 H CB -0.413 29.328 29.762 -0.035 0.000 1.442 194 H HN 0.270 nan 8.280 nan 0.000 0.478 195 T N 2.107 116.676 114.554 0.026 0.000 2.940 195 T HA 0.165 4.515 4.350 -0.001 0.000 0.309 195 T C -2.220 172.456 174.700 -0.039 0.000 1.056 195 T CA -1.313 60.766 62.100 -0.034 0.000 1.137 195 T CB 1.452 70.251 68.868 -0.115 0.000 0.976 195 T HN 0.058 nan 8.240 nan 0.000 0.547 196 P HA 0.288 nan 4.420 nan 0.000 0.276 196 P C -2.147 175.141 177.300 -0.020 0.000 1.261 196 P CA -1.789 61.300 63.100 -0.018 0.000 0.800 196 P CB 0.299 31.993 31.700 -0.010 0.000 1.066 197 P HA -0.209 nan 4.420 nan 0.000 0.216 197 P C 0.747 178.060 177.300 0.021 0.000 1.153 197 P CA 1.723 64.830 63.100 0.012 0.000 0.858 197 P CB -0.143 31.566 31.700 0.015 0.000 0.789 198 D N -0.349 120.059 120.400 0.014 0.000 2.106 198 D HA -0.181 4.459 4.640 -0.001 0.000 0.194 198 D C 2.146 178.461 176.300 0.025 0.000 0.988 198 D CA 1.737 55.749 54.000 0.020 0.000 0.845 198 D CB -1.339 39.469 40.800 0.013 0.000 0.990 198 D HN -0.028 nan 8.370 nan 0.000 0.448 199 A N 0.798 123.624 122.820 0.010 0.000 1.944 199 A HA -0.376 3.944 4.320 -0.001 0.000 0.222 199 A C 2.093 179.688 177.584 0.018 0.000 1.237 199 A CA 2.562 54.602 52.037 0.005 0.000 0.668 199 A CB -0.870 18.118 19.000 -0.019 0.000 0.830 199 A HN 0.188 nan 8.150 nan 0.000 0.471 200 R N -1.547 118.952 120.500 -0.001 0.000 2.103 200 R HA -0.179 4.161 4.340 -0.001 0.000 0.242 200 R C 2.315 178.752 176.300 0.228 0.000 1.142 200 R CA 1.733 57.867 56.100 0.056 0.000 0.960 200 R CB -0.452 29.865 30.300 0.028 0.000 0.858 200 R HN 0.519 nan 8.270 nan 0.000 0.439 201 M N 0.550 120.235 119.600 0.142 0.000 2.059 201 M HA -0.146 4.334 4.480 -0.001 0.000 0.259 201 M C 2.129 178.494 176.300 0.108 0.000 1.072 201 M CA 1.608 56.980 55.300 0.120 0.000 1.117 201 M CB -1.132 31.513 32.600 0.074 0.000 1.320 201 M HN 0.033 nan 8.290 nan 0.000 0.408 202 Q N 0.303 120.152 119.800 0.081 0.000 2.197 202 Q HA -0.076 4.263 4.340 -0.001 0.000 0.207 202 Q C 2.195 178.251 176.000 0.094 0.000 0.984 202 Q CA 1.375 57.220 55.803 0.071 0.000 0.869 202 Q CB -0.766 28.002 28.738 0.049 0.000 0.906 202 Q HN 0.600 nan 8.270 nan 0.000 0.426 203 I N 0.013 120.657 120.570 0.124 0.000 2.252 203 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 203 I C 2.109 178.345 176.117 0.199 0.000 1.102 203 I CA 0.745 62.137 61.300 0.153 0.000 1.385 203 I CB -0.176 37.933 38.000 0.183 0.000 1.064 203 I HN 0.135 nan 8.210 nan 0.000 0.414 204 L N 0.012 121.361 121.223 0.209 0.000 2.141 204 L HA -0.150 4.190 4.340 -0.001 0.000 0.209 204 L C 2.546 179.504 176.870 0.147 0.000 1.094 204 L CA 0.901 55.838 54.840 0.162 0.000 0.763 204 L CB -0.502 41.597 42.059 0.066 0.000 0.908 204 L HN 0.210 nan 8.230 nan 0.000 0.437 205 E N 0.316 120.581 120.200 0.108 0.000 2.072 205 E HA -0.115 4.234 4.350 -0.001 0.000 0.190 205 E C 2.220 178.871 176.600 0.085 0.000 0.982 205 E CA 1.258 57.700 56.400 0.069 0.000 0.803 205 E CB -0.407 29.324 29.700 0.052 0.000 0.755 205 E HN 0.454 nan 8.360 nan 0.000 0.453 206 G N 0.714 109.583 108.800 0.116 0.000 2.440 206 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.218 206 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.218 206 G C 1.494 176.512 174.900 0.197 0.000 1.154 206 G CA 0.722 45.897 45.100 0.125 0.000 0.767 206 G HN 0.375 nan 8.290 nan 0.000 0.552 207 W N 1.300 122.583 121.300 -0.028 0.000 2.311 207 W HA -0.166 4.494 4.660 -0.001 0.000 0.326 207 W C 2.642 179.120 176.519 -0.068 0.000 1.239 207 W CA 1.391 58.702 57.345 -0.056 0.000 1.258 207 W CB -0.037 29.375 29.460 -0.081 0.000 1.165 207 W HN 0.159 nan 8.180 nan 0.000 0.466 208 K N 0.251 120.601 120.400 -0.083 0.000 2.034 208 K HA -0.300 4.019 4.320 -0.001 0.000 0.214 208 K C 2.146 178.634 176.600 -0.186 0.000 1.051 208 K CA 2.134 58.268 56.287 -0.254 0.000 0.931 208 K CB -0.552 31.867 32.500 -0.135 0.000 0.715 208 K HN 0.093 nan 8.250 nan 0.000 0.446 209 K N 0.947 121.308 120.400 -0.064 0.000 2.097 209 K HA -0.173 4.147 4.320 -0.001 0.000 0.206 209 K C 2.221 178.803 176.600 -0.031 0.000 1.049 209 K CA 1.123 57.389 56.287 -0.035 0.000 0.933 209 K CB -0.018 32.486 32.500 0.007 0.000 0.717 209 K HN 0.050 nan 8.250 nan 0.000 0.442 210 R N 0.769 121.267 120.500 -0.003 0.000 2.152 210 R HA -0.084 4.256 4.340 -0.001 0.000 0.232 210 R C 1.987 178.250 176.300 -0.061 0.000 1.117 210 R CA 0.940 57.055 56.100 0.026 0.000 0.981 210 R CB -0.100 30.291 30.300 0.152 0.000 0.870 210 R HN 0.208 nan 8.270 nan 0.000 0.451 211 L N 0.304 121.390 121.223 -0.228 0.000 2.395 211 L HA -0.029 4.311 4.340 -0.001 0.000 0.218 211 L C 1.808 178.581 176.870 -0.163 0.000 1.130 211 L CA 0.823 55.467 54.840 -0.327 0.000 0.826 211 L CB -0.219 41.461 42.059 -0.632 0.000 0.941 211 L HN 0.221 nan 8.230 nan 0.000 0.451 212 E N -0.079 120.070 120.200 -0.085 0.000 2.338 212 E HA -0.137 4.212 4.350 -0.001 0.000 0.197 212 E C 0.949 177.596 176.600 0.079 0.000 1.007 212 E CA 1.472 57.875 56.400 0.005 0.000 0.849 212 E CB 0.109 29.810 29.700 0.002 0.000 0.774 212 E HN 0.507 nan 8.360 nan 0.000 0.506 213 T N -3.234 111.365 114.554 0.074 0.000 3.604 213 T HA 0.147 4.496 4.350 -0.001 0.000 0.305 213 T C 1.316 176.103 174.700 0.145 0.000 0.978 213 T CA 0.105 62.281 62.100 0.126 0.000 0.999 213 T CB -0.185 68.737 68.868 0.091 0.000 1.204 213 T HN 0.011 nan 8.240 nan 0.000 0.476 214 V N -2.192 117.807 119.914 0.142 0.000 2.295 214 V HA -0.021 4.099 4.120 -0.001 0.000 0.246 214 V C 2.128 178.366 176.094 0.241 0.000 1.049 214 V CA 1.168 63.553 62.300 0.142 0.000 1.024 214 V CB -1.271 30.588 31.823 0.060 0.000 0.648 214 V HN 0.735 nan 8.190 nan 0.000 0.447 215 W N 1.342 122.739 121.300 0.161 0.000 2.480 215 W HA -0.084 4.576 4.660 -0.001 0.000 0.257 215 W C 1.549 178.145 176.519 0.128 0.000 1.235 215 W CA 1.755 59.215 57.345 0.192 0.000 1.218 215 W CB 0.164 29.797 29.460 0.288 0.000 1.131 215 W HN 0.414 nan 8.180 nan 0.000 0.606 216 E N -0.237 120.067 120.200 0.172 0.000 2.498 216 E HA 0.028 4.378 4.350 -0.001 0.000 0.203 216 E C -0.016 176.601 176.600 0.028 0.000 1.013 216 E CA 0.169 56.614 56.400 0.076 0.000 0.927 216 E CB 0.115 29.888 29.700 0.122 0.000 1.012 216 E HN 0.282 nan 8.360 nan 0.000 0.482 217 E N 0.590 120.805 120.200 0.025 0.000 2.349 217 E HA 0.238 4.588 4.350 -0.001 0.000 0.262 217 E C 0.019 176.618 176.600 -0.001 0.000 1.088 217 E CA -0.237 56.177 56.400 0.024 0.000 0.899 217 E CB 0.587 30.314 29.700 0.044 0.000 1.044 217 E HN 0.011 nan 8.360 nan 0.000 0.420 218 T N -0.555 114.010 114.554 0.018 0.000 2.909 218 T HA 0.357 4.707 4.350 -0.001 0.000 0.289 218 T C -2.074 172.653 174.700 0.046 0.000 1.005 218 T CA -1.811 60.304 62.100 0.024 0.000 1.084 218 T CB 1.095 69.985 68.868 0.036 0.000 0.975 218 T HN 0.250 nan 8.240 nan 0.000 0.509 219 P HA 0.337 nan 4.420 nan 0.000 0.276 219 P C -0.112 177.275 177.300 0.145 0.000 1.261 219 P CA -0.817 62.350 63.100 0.112 0.000 0.800 219 P CB 0.848 32.622 31.700 0.124 0.000 1.066 220 L N 0.131 121.468 121.223 0.190 0.000 2.464 220 L HA 0.150 4.489 4.340 -0.001 0.000 0.264 220 L C 0.712 177.646 176.870 0.106 0.000 1.199 220 L CA -0.493 54.411 54.840 0.106 0.000 0.818 220 L CB -0.267 41.817 42.059 0.042 0.000 1.102 220 L HN 0.411 nan 8.230 nan 0.000 0.473 221 Y N 1.527 121.739 120.300 -0.147 0.000 2.383 221 Y HA 0.419 4.969 4.550 -0.001 0.000 0.344 221 Y C -0.931 174.830 175.900 -0.231 0.000 0.986 221 Y CA -0.375 57.680 58.100 -0.075 0.000 1.175 221 Y CB 0.438 38.871 38.460 -0.046 0.000 1.152 221 Y HN 0.184 nan 8.280 nan 0.000 0.511 222 F N 3.993 123.699 119.950 -0.406 0.000 2.522 222 F HA 0.677 5.203 4.527 -0.001 0.000 0.324 222 F C 0.229 175.731 175.800 -0.497 0.000 1.077 222 F CA -1.125 56.761 58.000 -0.191 0.000 0.944 222 F CB 1.507 40.516 39.000 0.015 0.000 1.175 222 F HN 0.642 nan 8.300 nan 0.000 0.468 223 A N 3.615 126.461 122.820 0.042 0.000 2.524 223 A HA 0.403 4.722 4.320 -0.001 0.000 0.250 223 A C -2.442 175.191 177.584 0.081 0.000 1.078 223 A CA -1.059 50.999 52.037 0.036 0.000 0.761 223 A CB -0.774 18.350 19.000 0.206 0.000 1.012 223 A HN 0.429 nan 8.150 nan 0.000 0.500 224 P HA 0.144 nan 4.420 nan 0.000 0.268 224 P C 0.846 178.262 177.300 0.193 0.000 1.205 224 P CA -0.051 63.100 63.100 0.084 0.000 0.771 224 P CB 0.906 32.644 31.700 0.063 0.000 0.858 225 S N 0.954 116.740 115.700 0.145 0.000 2.400 225 S HA -0.156 4.314 4.470 -0.001 0.000 0.232 225 S C 1.854 176.617 174.600 0.272 0.000 1.025 225 S CA 1.606 59.923 58.200 0.196 0.000 0.993 225 S CB -0.667 62.581 63.200 0.081 0.000 0.808 225 S HN 0.498 nan 8.310 nan 0.000 0.478 226 S N 1.913 117.696 115.700 0.139 0.000 2.407 226 S HA -0.062 4.407 4.470 -0.001 0.000 0.235 226 S C 1.514 176.126 174.600 0.021 0.000 1.036 226 S CA 0.923 59.166 58.200 0.071 0.000 1.013 226 S CB -0.496 62.727 63.200 0.038 0.000 0.820 226 S HN 0.480 nan 8.310 nan 0.000 0.476 227 L N -0.087 121.118 121.223 -0.030 0.000 2.633 227 L HA 0.092 4.431 4.340 -0.001 0.000 0.235 227 L C -0.404 176.073 176.870 -0.656 0.000 1.163 227 L CA 0.410 55.023 54.840 -0.378 0.000 0.859 227 L CB -0.436 41.250 42.059 -0.621 0.000 0.973 227 L HN 0.209 nan 8.230 nan 0.000 0.451 228 F N -1.658 118.255 119.950 -0.061 0.000 2.563 228 F HA 0.311 4.838 4.527 -0.001 0.000 0.316 228 F C 0.367 176.130 175.800 -0.062 0.000 1.076 228 F CA -1.333 56.636 58.000 -0.052 0.000 0.921 228 F CB 0.944 39.923 39.000 -0.034 0.000 1.209 228 F HN -0.229 nan 8.300 nan 0.000 0.462 229 D N 3.326 123.788 120.400 0.104 0.000 2.517 229 D HA 0.193 4.832 4.640 -0.001 0.000 0.220 229 D C 0.010 176.228 176.300 -0.136 0.000 1.158 229 D CA 0.122 54.112 54.000 -0.016 0.000 0.992 229 D CB 0.468 41.249 40.800 -0.032 0.000 1.058 229 D HN 0.386 nan 8.370 nan 0.000 0.516 230 L N 3.432 124.566 121.223 -0.149 0.000 2.449 230 L HA 0.011 4.350 4.340 -0.001 0.000 0.266 230 L C 0.045 176.506 176.870 -0.682 0.000 1.321 230 L CA -0.043 54.555 54.840 -0.403 0.000 1.194 230 L CB -1.117 40.881 42.059 -0.101 0.000 1.384 230 L HN 0.236 nan 8.230 nan 0.000 0.438 231 N N -0.766 117.305 118.700 -1.048 0.000 2.504 231 N HA 0.202 4.942 4.740 -0.001 0.000 0.268 231 N C -0.110 174.990 175.510 -0.684 0.000 1.184 231 N CA -0.854 51.777 53.050 -0.698 0.000 0.875 231 N CB 0.471 38.808 38.487 -0.250 0.000 1.630 231 N HN -0.099 nan 8.380 nan 0.000 0.486 232 F N -0.172 119.660 119.950 -0.197 0.000 2.583 232 F HA -0.062 4.464 4.527 -0.001 0.000 0.297 232 F C 2.389 178.222 175.800 0.056 0.000 1.131 232 F CA 0.877 58.944 58.000 0.113 0.000 1.467 232 F CB -0.058 39.048 39.000 0.177 0.000 1.097 232 F HN 0.734 nan 8.300 nan 0.000 0.586 233 Q N 0.870 120.736 119.800 0.110 0.000 1.946 233 Q HA -0.070 4.269 4.340 -0.001 0.000 0.199 233 Q C 2.297 178.329 176.000 0.055 0.000 0.979 233 Q CA 1.873 57.721 55.803 0.075 0.000 0.834 233 Q CB -0.533 28.222 28.738 0.028 0.000 0.899 233 Q HN 0.207 nan 8.270 nan 0.000 0.431 234 A N -0.599 122.218 122.820 -0.005 0.000 2.067 234 A HA 0.239 4.558 4.320 -0.001 0.000 0.219 234 A C 1.631 179.255 177.584 0.067 0.000 1.158 234 A CA 1.171 53.215 52.037 0.012 0.000 0.661 234 A CB -0.847 18.137 19.000 -0.025 0.000 0.801 234 A HN 0.991 nan 8.150 nan 0.000 0.452 235 G N -2.679 106.178 108.800 0.095 0.000 2.131 235 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.223 235 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.223 235 G C 0.302 175.464 174.900 0.437 0.000 0.990 235 G CA -0.205 45.059 45.100 0.274 0.000 0.671 235 G HN 0.956 nan 8.290 nan 0.000 0.521 236 F N -2.098 117.856 119.950 0.007 0.000 2.983 236 F HA -0.175 4.352 4.527 -0.001 0.000 0.288 236 F C 0.934 176.818 175.800 0.139 0.000 0.980 236 F CA 0.913 58.926 58.000 0.023 0.000 0.965 236 F CB -1.746 37.211 39.000 -0.072 0.000 0.967 236 F HN 0.408 nan 8.300 nan 0.000 0.800 237 L N 0.424 121.817 121.223 0.284 0.000 2.334 237 L HA 0.540 4.880 4.340 -0.001 0.000 0.270 237 L C 0.508 177.507 176.870 0.215 0.000 1.018 237 L CA -1.251 53.751 54.840 0.271 0.000 0.811 237 L CB 1.570 43.714 42.059 0.141 0.000 1.271 237 L HN 0.171 nan 8.230 nan 0.000 0.443 238 L N 2.554 123.805 121.223 0.046 0.000 2.534 238 L HA 0.095 4.434 4.340 -0.001 0.000 0.271 238 L C 0.220 176.955 176.870 -0.225 0.000 1.178 238 L CA 0.094 54.676 54.840 -0.429 0.000 0.907 238 L CB 0.322 42.133 42.059 -0.413 0.000 1.164 238 L HN 0.549 nan 8.230 nan 0.000 0.482 239 M N 5.158 124.610 119.600 -0.247 0.000 2.240 239 M HA -0.105 4.374 4.480 -0.001 0.000 0.346 239 M C 1.373 177.607 176.300 -0.109 0.000 1.236 239 M CA 0.559 55.779 55.300 -0.133 0.000 0.986 239 M CB 0.161 32.685 32.600 -0.126 0.000 1.786 239 M HN 0.606 nan 8.290 nan 0.000 0.457 240 K N 2.310 122.671 120.400 -0.065 0.000 2.089 240 K HA -0.247 4.072 4.320 -0.001 0.000 0.210 240 K C 1.551 178.118 176.600 -0.054 0.000 1.048 240 K CA 2.205 58.462 56.287 -0.049 0.000 0.926 240 K CB -0.179 32.303 32.500 -0.030 0.000 0.714 240 K HN 0.620 nan 8.250 nan 0.000 0.448 241 E N 0.713 120.880 120.200 -0.055 0.000 2.038 241 E HA -0.161 4.189 4.350 -0.001 0.000 0.195 241 E C 2.076 178.637 176.600 -0.065 0.000 1.000 241 E CA 1.337 57.707 56.400 -0.051 0.000 0.803 241 E CB -0.577 29.096 29.700 -0.046 0.000 0.750 241 E HN 0.018 nan 8.360 nan 0.000 0.448 242 V N 1.430 121.287 119.914 -0.094 0.000 2.469 242 V HA -0.321 3.799 4.120 -0.001 0.000 0.251 242 V C 2.245 178.274 176.094 -0.109 0.000 1.064 242 V CA 2.081 64.310 62.300 -0.118 0.000 1.066 242 V CB -0.744 30.963 31.823 -0.194 0.000 0.667 242 V HN 0.280 nan 8.190 nan 0.000 0.461 243 Q N -0.334 119.404 119.800 -0.104 0.000 2.046 243 Q HA -0.245 4.094 4.340 -0.001 0.000 0.200 243 Q C 2.293 178.262 176.000 -0.052 0.000 0.975 243 Q CA 1.683 57.438 55.803 -0.079 0.000 0.836 243 Q CB -0.203 28.497 28.738 -0.064 0.000 0.896 243 Q HN 0.631 nan 8.270 nan 0.000 0.428 244 E N 1.430 121.602 120.200 -0.046 0.000 2.026 244 E HA -0.257 4.093 4.350 -0.001 0.000 0.206 244 E C 1.703 178.285 176.600 -0.030 0.000 1.028 244 E CA 2.071 58.452 56.400 -0.033 0.000 0.845 244 E CB -0.020 29.661 29.700 -0.031 0.000 0.772 244 E HN 0.331 nan 8.360 nan 0.000 0.462 245 E N -0.240 119.939 120.200 -0.034 0.000 2.033 245 E HA -0.248 4.101 4.350 -0.001 0.000 0.199 245 E C 2.212 178.797 176.600 -0.024 0.000 1.011 245 E CA 1.330 57.714 56.400 -0.027 0.000 0.815 245 E CB -0.220 29.463 29.700 -0.029 0.000 0.755 245 E HN 0.215 nan 8.360 nan 0.000 0.451 246 Q N 0.695 120.475 119.800 -0.033 0.000 2.389 246 Q HA -0.210 4.129 4.340 -0.001 0.000 0.213 246 Q C 1.842 177.833 176.000 -0.015 0.000 0.989 246 Q CA 1.142 56.930 55.803 -0.024 0.000 0.891 246 Q CB -0.215 28.499 28.738 -0.039 0.000 0.923 246 Q HN 0.230 nan 8.270 nan 0.000 0.455 247 K N 0.659 121.048 120.400 -0.019 0.000 2.147 247 K HA -0.128 4.192 4.320 -0.001 0.000 0.205 247 K C 1.434 178.025 176.600 -0.015 0.000 1.049 247 K CA 1.058 57.336 56.287 -0.016 0.000 0.936 247 K CB 0.164 32.654 32.500 -0.017 0.000 0.722 247 K HN 0.080 nan 8.250 nan 0.000 0.446 248 K N 0.244 120.635 120.400 -0.014 0.000 2.459 248 K HA 0.007 4.326 4.320 -0.001 0.000 0.193 248 K C 0.353 176.946 176.600 -0.013 0.000 1.030 248 K CA -0.035 56.243 56.287 -0.015 0.000 1.026 248 K CB 0.079 32.571 32.500 -0.012 0.000 0.809 248 K HN 0.042 nan 8.250 nan 0.000 0.504 249 N N 1.856 120.552 118.700 -0.006 0.000 2.479 249 N HA 0.009 4.748 4.740 -0.001 0.000 0.285 249 N C 0.357 175.859 175.510 -0.013 0.000 1.075 249 N CA 0.142 53.197 53.050 0.008 0.000 0.967 249 N CB 1.477 39.983 38.487 0.032 0.000 1.137 249 N HN 0.011 nan 8.380 nan 0.000 0.472 250 K N 2.700 123.070 120.400 -0.050 0.000 2.167 250 K HA 0.037 4.357 4.320 -0.001 0.000 0.203 250 K C -0.153 176.325 176.600 -0.203 0.000 1.052 250 K CA 0.787 56.969 56.287 -0.175 0.000 0.956 250 K CB 0.170 32.478 32.500 -0.320 0.000 0.735 250 K HN 0.321 nan 8.250 nan 0.000 0.451 251 F N 0.483 120.428 119.950 -0.007 0.000 2.403 251 F HA 0.408 4.935 4.527 -0.001 0.000 0.326 251 F C 1.247 177.053 175.800 0.009 0.000 1.081 251 F CA -0.573 57.426 58.000 -0.002 0.000 1.041 251 F CB 1.111 40.101 39.000 -0.016 0.000 1.234 251 F HN 0.007 nan 8.300 nan 0.000 0.503 252 G N 0.916 109.884 108.800 0.279 0.000 2.535 252 G HA2 0.380 4.340 3.960 -0.001 0.000 0.282 252 G HA3 0.380 4.340 3.960 -0.001 0.000 0.282 252 G C 0.576 175.562 174.900 0.144 0.000 1.350 252 G CA -0.493 44.709 45.100 0.170 0.000 1.039 252 G HN 0.621 nan 8.290 nan 0.000 0.509 253 L N -0.488 120.822 121.223 0.145 0.000 2.185 253 L HA 0.229 4.568 4.340 -0.001 0.000 0.198 253 L C 1.543 178.545 176.870 0.220 0.000 1.079 253 L CA 1.013 55.977 54.840 0.206 0.000 0.780 253 L CB -0.402 41.812 42.059 0.259 0.000 0.955 253 L HN 0.617 nan 8.230 nan 0.000 0.462 254 S N -2.514 113.283 115.700 0.161 0.000 2.697 254 S HA 0.364 4.833 4.470 -0.001 0.000 0.289 254 S C 0.715 175.160 174.600 -0.259 0.000 1.149 254 S CA -0.657 57.549 58.200 0.009 0.000 0.850 254 S CB 1.653 64.926 63.200 0.123 0.000 1.151 254 S HN -0.140 nan 8.310 nan 0.000 0.491 255 V N 1.265 120.873 119.914 -0.511 0.000 2.282 255 V HA -0.115 4.005 4.120 -0.001 0.000 0.249 255 V C 2.674 178.246 176.094 -0.870 0.000 1.057 255 V CA 2.623 64.548 62.300 -0.625 0.000 1.032 255 V CB -1.674 29.783 31.823 -0.609 0.000 0.645 255 V HN 1.055 nan 8.190 nan 0.000 0.447 256 G N -1.513 106.176 108.800 -1.851 0.000 2.448 256 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.218 256 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.218 256 G C 0.783 175.359 174.900 -0.539 0.000 1.135 256 G CA 0.281 44.726 45.100 -1.092 0.000 0.784 256 G HN 0.686 nan 8.290 nan 0.000 0.543 257 H N -0.535 118.368 119.070 -0.278 0.000 2.452 257 H HA 0.252 4.807 4.556 -0.001 0.000 0.240 257 H C 1.132 176.367 175.328 -0.154 0.000 1.498 257 H CA -0.410 55.554 56.048 -0.139 0.000 1.142 257 H CB 0.142 29.937 29.762 0.056 0.000 1.599 257 H HN 0.614 nan 8.280 nan 0.000 0.527 258 H N -0.647 118.422 119.070 -0.001 0.000 2.547 258 H HA 0.041 4.596 4.556 -0.001 0.000 0.272 258 H C 1.028 176.385 175.328 0.049 0.000 0.989 258 H CA 0.128 56.180 56.048 0.007 0.000 1.214 258 H CB -0.105 29.634 29.762 -0.038 0.000 1.389 258 H HN 0.333 nan 8.280 nan 0.000 0.577 259 L N 0.300 121.346 121.223 -0.294 0.000 3.905 259 L HA -0.323 4.016 4.340 -0.001 0.000 0.437 259 L C 1.622 178.526 176.870 0.056 0.000 1.152 259 L CA 0.763 55.537 54.840 -0.110 0.000 0.935 259 L CB -1.788 40.263 42.059 -0.013 0.000 1.841 259 L HN 0.880 nan 8.230 nan 0.000 0.998 260 G N -1.704 107.285 108.800 0.316 0.000 2.205 260 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.261 260 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.261 260 G C 0.556 175.573 174.900 0.194 0.000 0.980 260 G CA 0.876 46.163 45.100 0.311 0.000 0.632 260 G HN 0.495 nan 8.290 nan 0.000 0.533 261 K N 0.704 121.213 120.400 0.182 0.000 2.520 261 K HA 0.586 4.906 4.320 -0.001 0.000 0.256 261 K C 0.931 177.603 176.600 0.121 0.000 1.033 261 K CA 0.056 56.404 56.287 0.101 0.000 1.007 261 K CB 0.438 32.986 32.500 0.079 0.000 1.330 261 K HN 0.433 nan 8.250 nan 0.000 0.507 262 S N 0.508 116.267 115.700 0.098 0.000 2.549 262 S HA 0.212 4.682 4.470 -0.001 0.000 0.279 262 S C 0.417 175.209 174.600 0.321 0.000 1.321 262 S CA -0.702 57.600 58.200 0.171 0.000 1.054 262 S CB -0.136 63.146 63.200 0.136 0.000 0.899 262 S HN 0.358 nan 8.310 nan 0.000 0.497 263 I N 4.153 124.833 120.570 0.184 0.000 2.533 263 I HA 0.141 4.311 4.170 -0.001 0.000 0.284 263 I C -1.185 174.946 176.117 0.025 0.000 1.109 263 I CA -1.908 59.454 61.300 0.104 0.000 1.412 263 I CB 0.312 38.319 38.000 0.013 0.000 1.396 263 I HN 0.506 nan 8.210 nan 0.000 0.543 264 P HA -0.302 nan 4.420 nan 0.000 0.223 264 P C 0.253 177.326 177.300 -0.377 0.000 0.816 264 P CA 2.105 64.929 63.100 -0.459 0.000 1.074 264 P CB 0.255 31.781 31.700 -0.290 0.000 0.700 265 A N -3.071 119.620 122.820 -0.215 0.000 4.087 265 A HA 0.236 4.556 4.320 -0.001 0.000 0.137 265 A C -0.844 176.693 177.584 -0.078 0.000 1.114 265 A CA -0.203 51.752 52.037 -0.138 0.000 2.001 265 A CB -0.647 18.258 19.000 -0.160 0.000 2.638 265 A HN 0.086 nan 8.150 nan 0.000 1.123 266 D N 2.196 122.560 120.400 -0.061 0.000 3.032 266 D HA 0.056 4.695 4.640 -0.001 0.000 0.241 266 D C 0.923 177.204 176.300 -0.031 0.000 1.196 266 D CA -0.045 53.938 54.000 -0.028 0.000 0.927 266 D CB -0.285 40.507 40.800 -0.014 0.000 1.129 266 D HN 0.481 nan 8.370 nan 0.000 0.458 267 N N 0.702 119.374 118.700 -0.047 0.000 2.192 267 N HA -0.208 4.531 4.740 -0.001 0.000 0.188 267 N C 0.990 176.477 175.510 -0.038 0.000 1.013 267 N CA 1.121 54.143 53.050 -0.046 0.000 0.863 267 N CB 0.354 38.813 38.487 -0.046 0.000 0.990 267 N HN 0.199 nan 8.380 nan 0.000 0.430 268 Q N -0.376 119.430 119.800 0.010 0.000 2.319 268 Q HA 0.254 4.594 4.340 -0.001 0.000 0.209 268 Q C 1.640 177.671 176.000 0.053 0.000 0.884 268 Q CA -0.072 55.765 55.803 0.056 0.000 0.938 268 Q CB 0.878 29.706 28.738 0.150 0.000 1.098 268 Q HN 0.514 nan 8.270 nan 0.000 0.517 269 I N -0.714 119.875 120.570 0.030 0.000 3.445 269 I HA 0.077 4.246 4.170 -0.001 0.000 0.288 269 I C 0.638 176.767 176.117 0.020 0.000 1.198 269 I CA 0.309 61.625 61.300 0.027 0.000 1.417 269 I CB 0.706 38.724 38.000 0.030 0.000 1.205 269 I HN -0.144 nan 8.210 nan 0.000 0.448 270 K N 1.617 122.023 120.400 0.010 0.000 2.345 270 K HA 0.610 4.930 4.320 -0.001 0.000 0.255 270 K C -0.938 175.667 176.600 0.008 0.000 0.934 270 K CA -0.573 55.719 56.287 0.009 0.000 0.801 270 K CB 2.112 34.612 32.500 0.000 0.000 1.137 270 K HN 0.002 nan 8.250 nan 0.000 0.424 271 A N 4.160 126.993 122.820 0.023 0.000 2.343 271 A HA 0.534 4.854 4.320 -0.001 0.000 0.305 271 A C -0.202 177.395 177.584 0.021 0.000 1.308 271 A CA -0.075 51.982 52.037 0.033 0.000 0.949 271 A CB 0.044 19.075 19.000 0.053 0.000 1.148 271 A HN 0.923 nan 8.150 nan 0.000 0.545 272 R N 1.489 121.993 120.500 0.007 0.000 3.135 272 R HA 0.486 4.826 4.340 -0.001 0.000 0.276 272 R C -1.642 174.625 176.300 -0.055 0.000 0.925 272 R CA -0.434 55.658 56.100 -0.013 0.000 0.809 272 R CB 0.512 30.800 30.300 -0.019 0.000 1.511 272 R HN 0.647 nan 8.270 nan 0.000 0.486 273 K N 0.000 120.352 120.400 -0.080 0.000 2.780 273 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 273 K CA 0.000 56.201 56.287 -0.144 0.000 0.838 273 K CB 0.000 32.372 32.500 -0.213 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543