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 2w14_1_A DATA FIRST_RESID 2 DATA SEQUENCE RFSPRYIELA VVADHGIFTK YNSNLNTIRT RVHEMLNTVN GFYRSVDVHA DATA SEQUENCE PLANLEVWSK QDLIKVQKDS SKTLKSFGEW RERDLLPRIS HDHAQLLTAV DATA SEQUENCE VFDGNTIGRA YTGGMcDPRH SVGVVRDHSK NNLWVAVTMA HELGHNLGIH DATA SEQUENCE HDTGScScGA KScIMASVLS KVLSYEFSDc SQNQYETYLT NHNPQcILNK DATA SEQUENCE P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.015 176.300 -0.476 0.000 0.893 2 R CA 0.000 55.883 56.100 -0.362 0.000 0.921 2 R CB 0.000 29.956 30.300 -0.573 0.000 0.687 3 F N 1.751 121.738 119.950 0.061 0.000 2.443 3 F HA 0.559 5.089 4.527 0.004 0.000 0.335 3 F C 0.220 176.064 175.800 0.073 0.000 1.104 3 F CA -0.584 57.462 58.000 0.078 0.000 1.013 3 F CB 2.169 41.256 39.000 0.146 0.000 1.136 3 F HN -0.163 nan 8.300 nan 0.000 0.470 4 S N 3.685 119.527 115.700 0.235 0.000 2.610 4 S HA 0.439 4.911 4.470 0.003 0.000 0.273 4 S C -2.446 172.261 174.600 0.179 0.000 1.274 4 S CA -1.216 57.085 58.200 0.169 0.000 1.023 4 S CB 0.812 64.083 63.200 0.118 0.000 0.962 4 S HN 0.272 nan 8.310 nan 0.000 0.523 5 P HA 0.207 nan 4.420 nan 0.000 0.268 5 P C -0.720 176.583 177.300 0.005 0.000 1.205 5 P CA -0.187 62.949 63.100 0.061 0.000 0.771 5 P CB 0.411 32.133 31.700 0.036 0.000 0.858 6 R N 2.173 122.613 120.500 -0.100 0.000 2.807 6 R HA 0.523 4.865 4.340 0.003 0.000 0.276 6 R C -0.805 175.321 176.300 -0.290 0.000 0.979 6 R CA -0.797 55.271 56.100 -0.053 0.000 0.928 6 R CB 1.108 31.465 30.300 0.096 0.000 1.191 6 R HN 0.478 nan 8.270 nan 0.000 0.471 7 Y N 1.416 121.790 120.300 0.124 0.000 2.326 7 Y HA 0.505 5.057 4.550 0.003 0.000 0.329 7 Y C 0.162 176.104 175.900 0.069 0.000 0.973 7 Y CA -0.526 57.636 58.100 0.103 0.000 1.162 7 Y CB 1.712 40.210 38.460 0.064 0.000 1.147 7 Y HN 0.328 nan 8.280 nan 0.000 0.456 8 I N 3.609 124.275 120.570 0.159 0.000 2.437 8 I HA 0.260 4.432 4.170 0.003 0.000 0.279 8 I C -0.502 175.689 176.117 0.123 0.000 1.028 8 I CA -0.643 60.718 61.300 0.101 0.000 1.142 8 I CB 1.233 39.229 38.000 -0.007 0.000 1.266 8 I HN 0.559 nan 8.210 nan 0.000 0.461 9 E N 6.692 126.980 120.200 0.146 0.000 2.265 9 E HA 0.292 4.644 4.350 0.003 0.000 0.272 9 E C -0.727 175.985 176.600 0.187 0.000 1.067 9 E CA -0.150 56.339 56.400 0.149 0.000 0.900 9 E CB 1.153 30.936 29.700 0.139 0.000 1.017 9 E HN 0.470 nan 8.360 nan 0.000 0.431 10 L N 2.490 123.806 121.223 0.156 0.000 2.307 10 L HA 0.477 4.819 4.340 0.003 0.000 0.282 10 L C 0.069 177.008 176.870 0.116 0.000 1.051 10 L CA -0.702 54.239 54.840 0.167 0.000 0.804 10 L CB 1.354 43.485 42.059 0.120 0.000 1.197 10 L HN 0.514 nan 8.230 nan 0.000 0.431 11 A N 3.934 126.799 122.820 0.075 0.000 2.304 11 A HA 0.714 5.036 4.320 0.003 0.000 0.323 11 A C -0.632 176.962 177.584 0.017 0.000 1.195 11 A CA -0.466 51.533 52.037 -0.063 0.000 0.826 11 A CB 1.349 20.084 19.000 -0.441 0.000 1.184 11 A HN 0.416 nan 8.150 nan 0.000 0.496 12 V N 2.843 122.765 119.914 0.012 0.000 2.513 12 V HA 0.486 4.608 4.120 0.003 0.000 0.299 12 V C -0.405 175.667 176.094 -0.037 0.000 1.035 12 V CA -0.459 61.843 62.300 0.003 0.000 0.889 12 V CB 1.655 33.472 31.823 -0.009 0.000 0.988 12 V HN 0.623 nan 8.190 nan 0.000 0.440 13 V N 3.943 123.797 119.914 -0.100 0.000 2.376 13 V HA 0.692 4.814 4.120 0.003 0.000 0.287 13 V C 0.290 176.107 176.094 -0.461 0.000 1.015 13 V CA -0.600 61.529 62.300 -0.285 0.000 0.834 13 V CB 1.584 33.265 31.823 -0.236 0.000 1.001 13 V HN 0.973 nan 8.190 nan 0.000 0.428 14 A N 4.036 126.610 122.820 -0.409 0.000 2.274 14 A HA 0.678 5.000 4.320 0.003 0.000 0.309 14 A C 0.098 177.446 177.584 -0.393 0.000 1.226 14 A CA -0.579 51.272 52.037 -0.309 0.000 0.853 14 A CB 0.377 19.307 19.000 -0.117 0.000 1.146 14 A HN 0.905 nan 8.150 nan 0.000 0.518 15 D N 1.117 121.331 120.400 -0.309 0.000 2.414 15 D HA 0.006 4.648 4.640 0.003 0.000 0.251 15 D C 0.840 177.238 176.300 0.164 0.000 1.252 15 D CA -0.026 53.918 54.000 -0.094 0.000 0.999 15 D CB 0.109 40.892 40.800 -0.028 0.000 1.093 15 D HN 0.602 nan 8.370 nan 0.000 0.515 16 H N -0.871 118.337 119.070 0.231 0.000 2.423 16 H HA 0.059 4.615 4.556 0.001 0.000 0.297 16 H C 2.068 177.508 175.328 0.187 0.000 1.075 16 H CA 2.283 58.461 56.048 0.217 0.000 1.342 16 H CB -0.427 29.438 29.762 0.171 0.000 1.395 16 H HN 0.540 nan 8.280 nan 0.000 0.530 17 G N 0.938 109.796 108.800 0.096 0.000 2.440 17 G HA2 -0.225 3.737 3.960 0.003 0.000 0.218 17 G HA3 -0.225 3.737 3.960 0.003 0.000 0.218 17 G C 1.567 176.437 174.900 -0.050 0.000 1.154 17 G CA 0.971 46.064 45.100 -0.011 0.000 0.767 17 G HN 0.354 nan 8.290 nan 0.000 0.552 18 I N 0.115 120.688 120.570 0.005 0.000 2.179 18 I HA -0.085 4.087 4.170 0.003 0.000 0.242 18 I C 2.432 178.626 176.117 0.128 0.000 1.088 18 I CA 0.815 62.156 61.300 0.068 0.000 1.357 18 I CB -1.151 36.909 38.000 0.100 0.000 1.051 18 I HN 0.182 nan 8.210 nan 0.000 0.409 19 F N 2.202 122.118 119.950 -0.057 0.000 2.091 19 F HA -0.285 4.243 4.527 0.001 0.000 0.299 19 F C 2.622 178.344 175.800 -0.129 0.000 1.103 19 F CA 2.252 60.208 58.000 -0.075 0.000 1.228 19 F CB -0.595 38.332 39.000 -0.120 0.000 0.984 19 F HN 0.012 nan 8.300 nan 0.000 0.477 20 T N 0.275 114.700 114.554 -0.216 0.000 2.737 20 T HA -0.225 4.127 4.350 0.003 0.000 0.265 20 T C 1.996 176.540 174.700 -0.261 0.000 1.038 20 T CA 1.617 63.556 62.100 -0.268 0.000 1.144 20 T CB -0.362 68.389 68.868 -0.196 0.000 0.866 20 T HN 0.257 nan 8.240 nan 0.000 0.434 21 K N 0.239 120.474 120.400 -0.276 0.000 2.103 21 K HA -0.137 4.185 4.320 0.003 0.000 0.207 21 K C 0.743 176.992 176.600 -0.585 0.000 1.048 21 K CA 1.415 57.436 56.287 -0.444 0.000 0.930 21 K CB -0.155 32.003 32.500 -0.569 0.000 0.716 21 K HN 0.395 nan 8.250 nan 0.000 0.444 22 Y N 0.905 121.107 120.300 -0.163 0.000 2.683 22 Y HA 0.228 4.782 4.550 0.006 0.000 0.297 22 Y C -0.422 175.340 175.900 -0.231 0.000 1.147 22 Y CA -0.217 57.785 58.100 -0.164 0.000 1.274 22 Y CB -0.521 37.862 38.460 -0.128 0.000 1.143 22 Y HN 0.209 nan 8.280 nan 0.000 0.527 23 N N -0.770 117.809 118.700 -0.202 0.000 2.747 23 N HA -0.288 4.454 4.740 0.003 0.000 0.249 23 N C 0.234 175.541 175.510 -0.338 0.000 1.107 23 N CA 0.613 53.531 53.050 -0.221 0.000 0.707 23 N CB -1.304 37.111 38.487 -0.120 0.000 1.054 23 N HN 0.239 nan 8.380 nan 0.000 0.555 24 S N -2.376 112.911 115.700 -0.689 0.000 3.380 24 S HA -0.264 4.208 4.470 0.003 0.000 0.300 24 S C -0.008 174.316 174.600 -0.459 0.000 1.255 24 S CA 0.921 58.434 58.200 -1.144 0.000 0.963 24 S CB -0.896 61.869 63.200 -0.724 0.000 1.106 24 S HN 0.714 nan 8.310 nan 0.000 0.629 25 N N 1.133 119.689 118.700 -0.240 0.000 2.500 25 N HA 0.376 5.118 4.740 0.003 0.000 0.236 25 N C 0.796 176.296 175.510 -0.017 0.000 1.022 25 N CA -0.339 52.665 53.050 -0.077 0.000 0.935 25 N CB 0.322 38.777 38.487 -0.054 0.000 1.147 25 N HN 0.368 nan 8.380 nan 0.000 0.512 26 L N 2.770 124.021 121.223 0.047 0.000 2.275 26 L HA -0.099 4.243 4.340 0.003 0.000 0.215 26 L C 1.625 178.499 176.870 0.008 0.000 1.119 26 L CA 0.825 55.709 54.840 0.072 0.000 0.790 26 L CB -0.233 41.893 42.059 0.113 0.000 0.919 26 L HN 0.557 nan 8.230 nan 0.000 0.443 27 N N -0.613 118.079 118.700 -0.012 0.000 2.084 27 N HA -0.168 4.574 4.740 0.003 0.000 0.190 27 N C 1.659 177.124 175.510 -0.074 0.000 1.030 27 N CA 1.744 54.772 53.050 -0.038 0.000 0.849 27 N CB -0.220 38.245 38.487 -0.037 0.000 1.012 27 N HN 0.230 nan 8.380 nan 0.000 0.423 28 T N 1.458 115.955 114.554 -0.094 0.000 2.746 28 T HA -0.074 4.278 4.350 0.003 0.000 0.267 28 T C 2.016 176.555 174.700 -0.269 0.000 1.039 28 T CA 0.900 62.896 62.100 -0.173 0.000 1.142 28 T CB -0.267 68.501 68.868 -0.167 0.000 0.866 28 T HN 0.182 nan 8.240 nan 0.000 0.444 29 I N 0.581 121.017 120.570 -0.222 0.000 2.202 29 I HA -0.158 4.014 4.170 0.003 0.000 0.242 29 I C 2.804 178.840 176.117 -0.135 0.000 1.091 29 I CA 1.309 62.476 61.300 -0.222 0.000 1.368 29 I CB -0.331 37.623 38.000 -0.077 0.000 1.058 29 I HN 0.100 nan 8.210 nan 0.000 0.410 30 R N 0.150 120.606 120.500 -0.073 0.000 2.091 30 R HA -0.143 4.199 4.340 0.003 0.000 0.238 30 R C 2.341 178.622 176.300 -0.032 0.000 1.136 30 R CA 2.064 58.142 56.100 -0.036 0.000 0.959 30 R CB -0.674 29.612 30.300 -0.023 0.000 0.856 30 R HN 0.334 nan 8.270 nan 0.000 0.437 31 T N 0.246 114.759 114.554 -0.069 0.000 2.777 31 T HA -0.146 4.206 4.350 0.003 0.000 0.266 31 T C 1.748 176.418 174.700 -0.049 0.000 1.040 31 T CA 1.245 63.311 62.100 -0.056 0.000 1.141 31 T CB -0.150 68.666 68.868 -0.087 0.000 0.868 31 T HN 0.270 nan 8.240 nan 0.000 0.444 32 R N 0.520 120.943 120.500 -0.129 0.000 2.073 32 R HA -0.078 4.264 4.340 0.003 0.000 0.234 32 R C 2.332 178.575 176.300 -0.095 0.000 1.134 32 R CA 1.229 57.239 56.100 -0.150 0.000 0.952 32 R CB -0.520 29.618 30.300 -0.269 0.000 0.850 32 R HN 0.213 nan 8.270 nan 0.000 0.433 33 V N 0.123 119.992 119.914 -0.075 0.000 2.343 33 V HA -0.243 3.879 4.120 0.003 0.000 0.247 33 V C 2.135 178.214 176.094 -0.024 0.000 1.051 33 V CA 2.250 64.522 62.300 -0.047 0.000 1.036 33 V CB -0.692 31.111 31.823 -0.033 0.000 0.654 33 V HN 0.501 nan 8.190 nan 0.000 0.451 34 H N 0.539 119.568 119.070 -0.069 0.000 2.319 34 H HA -0.170 4.388 4.556 0.003 0.000 0.299 34 H C 2.317 177.604 175.328 -0.068 0.000 1.092 34 H CA 2.300 58.315 56.048 -0.056 0.000 1.302 34 H CB 0.047 29.778 29.762 -0.053 0.000 1.373 34 H HN 0.513 nan 8.280 nan 0.000 0.497 35 E N -0.254 119.939 120.200 -0.012 0.000 2.051 35 E HA -0.190 4.162 4.350 0.003 0.000 0.192 35 E C 2.311 178.823 176.600 -0.147 0.000 0.991 35 E CA 1.370 57.722 56.400 -0.079 0.000 0.799 35 E CB -0.061 29.604 29.700 -0.060 0.000 0.748 35 E HN 0.566 nan 8.360 nan 0.000 0.449 36 M N 0.187 119.711 119.600 -0.125 0.000 2.117 36 M HA -0.185 4.297 4.480 0.003 0.000 0.262 36 M C 2.184 178.403 176.300 -0.135 0.000 1.065 36 M CA 1.043 56.270 55.300 -0.122 0.000 1.114 36 M CB -0.224 32.327 32.600 -0.080 0.000 1.361 36 M HN 0.114 nan 8.290 nan 0.000 0.408 37 L N 0.716 121.856 121.223 -0.139 0.000 2.012 37 L HA -0.219 4.123 4.340 0.003 0.000 0.210 37 L C 2.179 178.941 176.870 -0.180 0.000 1.073 37 L CA 1.896 56.654 54.840 -0.136 0.000 0.748 37 L CB -1.361 40.614 42.059 -0.140 0.000 0.891 37 L HN 0.369 nan 8.230 nan 0.000 0.431 38 N N -1.164 117.384 118.700 -0.254 0.000 2.104 38 N HA -0.190 4.552 4.740 0.003 0.000 0.190 38 N C 1.682 177.046 175.510 -0.243 0.000 1.024 38 N CA 2.023 54.932 53.050 -0.235 0.000 0.853 38 N CB -0.101 38.239 38.487 -0.244 0.000 1.008 38 N HN 0.304 nan 8.380 nan 0.000 0.424 39 T N -0.421 113.953 114.554 -0.300 0.000 2.746 39 T HA -0.078 4.274 4.350 0.003 0.000 0.267 39 T C 1.944 176.216 174.700 -0.714 0.000 1.039 39 T CA 1.296 63.084 62.100 -0.519 0.000 1.142 39 T CB -0.440 68.146 68.868 -0.471 0.000 0.866 39 T HN 0.036 nan 8.240 nan 0.000 0.444 40 V N 2.080 121.791 119.914 -0.339 0.000 2.287 40 V HA -0.216 3.906 4.120 0.003 0.000 0.248 40 V C 2.254 178.383 176.094 0.060 0.000 1.053 40 V CA 1.851 64.127 62.300 -0.040 0.000 1.027 40 V CB -0.790 31.089 31.823 0.093 0.000 0.646 40 V HN 0.468 nan 8.190 nan 0.000 0.447 41 N N 0.409 119.086 118.700 -0.039 0.000 2.223 41 N HA -0.112 4.630 4.740 0.003 0.000 0.185 41 N C 1.857 177.355 175.510 -0.019 0.000 1.016 41 N CA 1.347 54.393 53.050 -0.007 0.000 0.863 41 N CB -0.485 37.976 38.487 -0.043 0.000 0.983 41 N HN 0.507 nan 8.380 nan 0.000 0.429 42 G N -0.135 108.586 108.800 -0.132 0.000 2.418 42 G HA2 -0.210 3.752 3.960 0.003 0.000 0.217 42 G HA3 -0.210 3.752 3.960 0.003 0.000 0.217 42 G C 0.959 175.866 174.900 0.011 0.000 1.158 42 G CA 0.465 45.497 45.100 -0.114 0.000 0.771 42 G HN 0.185 nan 8.290 nan 0.000 0.545 43 F N -0.272 119.678 119.950 -0.000 0.000 2.216 43 F HA 0.099 4.627 4.527 0.003 0.000 0.300 43 F C 2.077 177.837 175.800 -0.066 0.000 1.085 43 F CA -0.015 57.937 58.000 -0.080 0.000 1.326 43 F CB -0.826 38.054 39.000 -0.200 0.000 1.027 43 F HN 0.144 nan 8.300 nan 0.000 0.497 44 Y N -0.360 120.060 120.300 0.201 0.000 2.490 44 Y HA 0.078 4.629 4.550 0.003 0.000 0.281 44 Y C 2.081 177.920 175.900 -0.101 0.000 1.174 44 Y CA 0.052 58.173 58.100 0.036 0.000 1.295 44 Y CB -0.416 37.997 38.460 -0.079 0.000 1.062 44 Y HN -0.075 nan 8.280 nan 0.000 0.522 45 R N -0.325 120.199 120.500 0.039 0.000 2.127 45 R HA -0.186 4.157 4.340 0.003 0.000 0.238 45 R C 2.381 178.684 176.300 0.005 0.000 1.134 45 R CA 1.655 57.742 56.100 -0.021 0.000 0.975 45 R CB -0.469 29.838 30.300 0.012 0.000 0.865 45 R HN 0.360 nan 8.270 nan 0.000 0.447 46 S N 0.238 115.955 115.700 0.028 0.000 2.442 46 S HA -0.079 4.393 4.470 0.003 0.000 0.236 46 S C 1.744 176.350 174.600 0.011 0.000 1.007 46 S CA 1.101 59.329 58.200 0.048 0.000 0.965 46 S CB -0.071 63.173 63.200 0.072 0.000 0.773 46 S HN 0.275 nan 8.310 nan 0.000 0.504 47 V N -2.706 117.122 119.914 -0.144 0.000 3.176 47 V HA 0.396 4.518 4.120 0.003 0.000 0.332 47 V C 0.166 176.174 176.094 -0.143 0.000 1.414 47 V CA 0.179 62.248 62.300 -0.384 0.000 1.133 47 V CB -0.704 30.588 31.823 -0.885 0.000 1.088 47 V HN 0.270 nan 8.190 nan 0.000 0.473 48 D N 0.338 120.709 120.400 -0.049 0.000 2.723 48 D HA -0.160 4.482 4.640 0.003 0.000 0.236 48 D C -0.219 175.992 176.300 -0.149 0.000 1.138 48 D CA 0.962 54.938 54.000 -0.040 0.000 0.676 48 D CB -1.107 39.773 40.800 0.132 0.000 1.069 48 D HN 0.470 nan 8.370 nan 0.000 0.430 49 V N 2.140 121.900 119.914 -0.255 0.000 2.427 49 V HA 0.362 4.484 4.120 0.003 0.000 0.286 49 V C 0.425 176.229 176.094 -0.484 0.000 1.034 49 V CA -0.570 61.562 62.300 -0.280 0.000 0.893 49 V CB 1.854 33.524 31.823 -0.255 0.000 0.982 49 V HN 0.187 nan 8.190 nan 0.000 0.452 50 H N 3.532 122.464 119.070 -0.229 0.000 2.466 50 H HA 0.650 5.208 4.556 0.003 0.000 0.338 50 H C -0.184 175.096 175.328 -0.080 0.000 1.091 50 H CA -0.487 55.481 56.048 -0.132 0.000 1.207 50 H CB 2.142 31.816 29.762 -0.147 0.000 1.466 50 H HN 0.680 nan 8.280 nan 0.000 0.493 51 A N 5.591 128.427 122.820 0.026 0.000 2.978 51 A HA 0.318 4.640 4.320 0.003 0.000 0.341 51 A C -2.606 175.011 177.584 0.054 0.000 1.105 51 A CA -1.482 50.560 52.037 0.008 0.000 0.819 51 A CB 0.212 19.154 19.000 -0.096 0.000 1.080 51 A HN 0.334 nan 8.150 nan 0.000 0.476 52 P HA 0.154 nan 4.420 nan 0.000 0.272 52 P C -0.279 177.064 177.300 0.071 0.000 1.223 52 P CA -0.240 62.912 63.100 0.087 0.000 0.784 52 P CB 0.935 32.700 31.700 0.109 0.000 0.923 53 L N 2.390 123.646 121.223 0.055 0.000 2.342 53 L HA 0.329 4.671 4.340 0.003 0.000 0.285 53 L C 1.345 178.252 176.870 0.062 0.000 1.095 53 L CA 0.054 54.926 54.840 0.053 0.000 0.843 53 L CB -0.135 41.950 42.059 0.042 0.000 1.201 53 L HN 0.492 nan 8.230 nan 0.000 0.445 54 A N 4.747 127.610 122.820 0.072 0.000 1.929 54 A HA 0.043 4.365 4.320 0.003 0.000 0.216 54 A C 0.936 178.552 177.584 0.053 0.000 1.176 54 A CA 0.897 52.978 52.037 0.073 0.000 0.628 54 A CB -0.230 18.836 19.000 0.109 0.000 0.816 54 A HN 0.799 nan 8.150 nan 0.000 0.444 55 N N -1.533 117.189 118.700 0.037 0.000 2.710 55 N HA 0.325 5.067 4.740 0.003 0.000 0.257 55 N C -2.416 173.105 175.510 0.018 0.000 1.140 55 N CA -0.541 52.525 53.050 0.027 0.000 0.953 55 N CB 1.319 39.815 38.487 0.015 0.000 1.664 55 N HN 0.129 nan 8.380 nan 0.000 0.497 56 L N 2.388 123.626 121.223 0.024 0.000 2.325 56 L HA 0.540 4.882 4.340 0.003 0.000 0.281 56 L C -0.456 176.428 176.870 0.023 0.000 1.004 56 L CA -0.228 54.620 54.840 0.013 0.000 0.823 56 L CB 1.285 43.352 42.059 0.013 0.000 1.236 56 L HN 0.614 nan 8.230 nan 0.000 0.415 57 E N 3.738 123.946 120.200 0.013 0.000 2.179 57 E HA 0.655 5.007 4.350 0.003 0.000 0.275 57 E C -1.701 174.873 176.600 -0.043 0.000 0.945 57 E CA -0.757 55.668 56.400 0.043 0.000 0.792 57 E CB 1.699 31.476 29.700 0.129 0.000 1.125 57 E HN 0.523 nan 8.360 nan 0.000 0.397 58 V N 4.597 124.524 119.914 0.020 0.000 2.487 58 V HA 0.231 4.353 4.120 0.003 0.000 0.298 58 V C -0.756 175.408 176.094 0.117 0.000 1.028 58 V CA -0.862 61.438 62.300 -0.001 0.000 0.860 58 V CB 1.213 33.070 31.823 0.056 0.000 0.991 58 V HN 0.763 nan 8.190 nan 0.000 0.427 59 W N 4.031 125.304 121.300 -0.045 0.000 1.836 59 W HA 0.265 4.925 4.660 0.000 0.000 0.449 59 W C 1.484 177.926 176.519 -0.129 0.000 0.787 59 W CA -0.767 56.538 57.345 -0.067 0.000 1.729 59 W CB -0.198 29.238 29.460 -0.040 0.000 1.802 59 W HN 0.841 nan 8.180 nan 0.000 0.257 60 S N -0.131 115.462 115.700 -0.178 0.000 2.527 60 S HA -0.019 4.453 4.470 0.003 0.000 0.222 60 S C 1.413 175.804 174.600 -0.349 0.000 0.985 60 S CA 0.547 58.224 58.200 -0.872 0.000 0.921 60 S CB 0.339 62.933 63.200 -1.011 0.000 0.772 60 S HN 0.363 nan 8.310 nan 0.000 0.529 61 K N 0.388 120.703 120.400 -0.142 0.000 2.225 61 K HA 0.191 4.513 4.320 0.003 0.000 0.204 61 K C 0.620 176.978 176.600 -0.403 0.000 1.047 61 K CA 0.515 56.703 56.287 -0.165 0.000 0.970 61 K CB 0.106 32.531 32.500 -0.126 0.000 0.939 61 K HN 0.507 nan 8.250 nan 0.000 0.472 62 Q N 0.838 120.423 119.800 -0.358 0.000 2.633 62 Q HA 0.193 4.535 4.340 0.003 0.000 0.289 62 Q C -1.865 173.966 176.000 -0.283 0.000 0.940 62 Q CA -0.672 54.863 55.803 -0.448 0.000 0.785 62 Q CB 0.695 29.235 28.738 -0.330 0.000 1.467 62 Q HN -0.133 nan 8.270 nan 0.000 0.401 63 D N 1.418 121.706 120.400 -0.187 0.000 2.414 63 D HA 0.180 4.822 4.640 0.003 0.000 0.242 63 D C 0.885 176.780 176.300 -0.675 0.000 1.129 63 D CA 0.059 53.917 54.000 -0.237 0.000 0.885 63 D CB 0.907 41.715 40.800 0.013 0.000 1.198 63 D HN 0.489 nan 8.370 nan 0.000 0.437 64 L N 1.891 122.199 121.223 -1.525 0.000 2.567 64 L HA 0.202 4.544 4.340 0.003 0.000 0.225 64 L C 0.967 177.397 176.870 -0.733 0.000 1.119 64 L CA 0.247 54.381 54.840 -1.177 0.000 0.871 64 L CB -0.278 40.898 42.059 -1.471 0.000 1.036 64 L HN 0.375 nan 8.230 nan 0.000 0.459 65 I N -4.044 116.182 120.570 -0.573 0.000 3.042 65 I HA 0.497 4.669 4.170 0.003 0.000 0.310 65 I C -0.405 175.677 176.117 -0.058 0.000 1.117 65 I CA -1.289 59.913 61.300 -0.164 0.000 1.003 65 I CB 1.814 39.825 38.000 0.018 0.000 1.228 65 I HN -0.296 nan 8.210 nan 0.000 0.443 66 K N 3.048 123.454 120.400 0.010 0.000 2.349 66 K HA 0.359 4.681 4.320 0.003 0.000 0.289 66 K C -1.146 175.509 176.600 0.092 0.000 1.064 66 K CA -0.226 56.084 56.287 0.039 0.000 0.947 66 K CB 0.556 33.079 32.500 0.038 0.000 1.007 66 K HN 0.534 nan 8.250 nan 0.000 0.478 67 V N 6.511 126.488 119.914 0.105 0.000 2.372 67 V HA 0.139 4.261 4.120 0.003 0.000 0.261 67 V C 0.252 176.422 176.094 0.126 0.000 1.055 67 V CA -0.367 62.015 62.300 0.136 0.000 0.930 67 V CB 0.310 32.204 31.823 0.119 0.000 1.031 67 V HN 0.731 nan 8.190 nan 0.000 0.479 68 Q N 3.222 123.122 119.800 0.167 0.000 2.214 68 Q HA 0.371 4.713 4.340 0.003 0.000 0.251 68 Q C 0.718 176.864 176.000 0.244 0.000 0.936 68 Q CA -0.688 55.207 55.803 0.153 0.000 0.894 68 Q CB 1.975 30.786 28.738 0.121 0.000 1.252 68 Q HN 0.538 nan 8.270 nan 0.000 0.448 69 K N 0.467 120.979 120.400 0.187 0.000 2.211 69 K HA -0.106 4.216 4.320 0.003 0.000 0.203 69 K C 0.320 177.072 176.600 0.253 0.000 1.050 69 K CA 0.637 57.073 56.287 0.248 0.000 0.945 69 K CB 0.161 32.738 32.500 0.128 0.000 0.732 69 K HN 0.521 nan 8.250 nan 0.000 0.451 70 D N 0.955 121.433 120.400 0.131 0.000 2.348 70 D HA -0.024 4.618 4.640 0.003 0.000 0.259 70 D C 0.866 177.135 176.300 -0.051 0.000 1.296 70 D CA 0.036 54.058 54.000 0.036 0.000 0.931 70 D CB 0.960 41.775 40.800 0.026 0.000 1.067 70 D HN 0.112 nan 8.370 nan 0.000 0.503 71 S N 2.112 117.658 115.700 -0.258 0.000 2.419 71 S HA -0.159 4.313 4.470 0.003 0.000 0.233 71 S C 1.840 176.223 174.600 -0.362 0.000 1.016 71 S CA 0.838 58.639 58.200 -0.666 0.000 0.974 71 S CB -0.026 62.498 63.200 -1.126 0.000 0.786 71 S HN 0.327 nan 8.310 nan 0.000 0.492 72 S N 2.144 117.714 115.700 -0.216 0.000 2.368 72 S HA -0.008 4.464 4.470 0.003 0.000 0.224 72 S C 1.891 176.448 174.600 -0.072 0.000 1.029 72 S CA 1.196 59.305 58.200 -0.152 0.000 0.988 72 S CB -0.256 62.882 63.200 -0.104 0.000 0.838 72 S HN 0.619 nan 8.310 nan 0.000 0.462 73 K N 0.620 121.003 120.400 -0.028 0.000 2.057 73 K HA -0.027 4.295 4.320 0.003 0.000 0.206 73 K C 2.293 178.934 176.600 0.070 0.000 1.050 73 K CA 1.484 57.792 56.287 0.034 0.000 0.935 73 K CB -0.439 32.088 32.500 0.045 0.000 0.715 73 K HN 0.238 nan 8.250 nan 0.000 0.439 74 T N 2.062 116.652 114.554 0.059 0.000 2.746 74 T HA -0.124 4.228 4.350 0.003 0.000 0.267 74 T C 1.741 176.532 174.700 0.153 0.000 1.039 74 T CA 0.946 63.127 62.100 0.134 0.000 1.142 74 T CB -0.197 68.789 68.868 0.197 0.000 0.866 74 T HN 0.087 nan 8.240 nan 0.000 0.444 75 L N 1.546 122.792 121.223 0.039 0.000 2.012 75 L HA -0.062 4.280 4.340 0.003 0.000 0.210 75 L C 2.345 179.346 176.870 0.218 0.000 1.073 75 L CA 1.961 56.838 54.840 0.061 0.000 0.748 75 L CB -0.533 41.406 42.059 -0.199 0.000 0.891 75 L HN 0.096 nan 8.230 nan 0.000 0.431 76 K N -1.116 119.391 120.400 0.178 0.000 2.026 76 K HA -0.161 4.161 4.320 0.003 0.000 0.208 76 K C 2.089 178.856 176.600 0.279 0.000 1.048 76 K CA 1.764 58.219 56.287 0.280 0.000 0.929 76 K CB -0.186 32.434 32.500 0.199 0.000 0.713 76 K HN 0.396 nan 8.250 nan 0.000 0.439 77 S N 0.393 116.240 115.700 0.246 0.000 2.368 77 S HA -0.140 4.332 4.470 0.003 0.000 0.225 77 S C 1.523 176.341 174.600 0.363 0.000 1.030 77 S CA 1.252 59.607 58.200 0.257 0.000 0.999 77 S CB -0.404 62.927 63.200 0.219 0.000 0.844 77 S HN 0.382 nan 8.310 nan 0.000 0.459 78 F N 2.472 122.576 119.950 0.256 0.000 2.146 78 F HA 0.035 4.564 4.527 0.004 0.000 0.298 78 F C 2.268 178.302 175.800 0.391 0.000 1.096 78 F CA 1.151 59.353 58.000 0.335 0.000 1.275 78 F CB -1.009 38.139 39.000 0.248 0.000 1.008 78 F HN 0.209 nan 8.300 nan 0.000 0.480 79 G N -0.348 108.626 108.800 0.291 0.000 2.418 79 G HA2 -0.246 3.716 3.960 0.003 0.000 0.217 79 G HA3 -0.246 3.716 3.960 0.003 0.000 0.217 79 G C 1.544 176.483 174.900 0.065 0.000 1.158 79 G CA 0.896 46.093 45.100 0.161 0.000 0.771 79 G HN 0.448 nan 8.290 nan 0.000 0.545 80 E N -0.792 119.491 120.200 0.138 0.000 2.077 80 E HA -0.150 4.202 4.350 0.003 0.000 0.193 80 E C 2.037 178.685 176.600 0.081 0.000 0.989 80 E CA 0.964 57.417 56.400 0.089 0.000 0.800 80 E CB -0.243 29.531 29.700 0.124 0.000 0.746 80 E HN 0.650 nan 8.360 nan 0.000 0.452 81 W N 2.071 123.356 121.300 -0.025 0.000 2.381 81 W HA -0.141 4.523 4.660 0.007 0.000 0.301 81 W C 2.308 178.772 176.519 -0.092 0.000 1.205 81 W CA 1.229 58.558 57.345 -0.027 0.000 1.285 81 W CB 0.073 29.566 29.460 0.056 0.000 1.133 81 W HN -0.157 nan 8.180 nan 0.000 0.521 82 R N 1.241 121.614 120.500 -0.213 0.000 2.081 82 R HA -0.225 4.117 4.340 0.003 0.000 0.235 82 R C 2.058 178.156 176.300 -0.337 0.000 1.131 82 R CA 2.248 58.092 56.100 -0.426 0.000 0.960 82 R CB -1.002 29.088 30.300 -0.350 0.000 0.856 82 R HN 0.470 nan 8.270 nan 0.000 0.436 83 E N 0.081 120.146 120.200 -0.225 0.000 2.047 83 E HA -0.212 4.140 4.350 0.003 0.000 0.191 83 E C 2.203 178.680 176.600 -0.205 0.000 0.987 83 E CA 1.014 57.302 56.400 -0.187 0.000 0.799 83 E CB -0.083 29.529 29.700 -0.146 0.000 0.752 83 E HN 0.246 nan 8.360 nan 0.000 0.449 84 R N -0.195 120.173 120.500 -0.221 0.000 2.100 84 R HA -0.084 4.258 4.340 0.003 0.000 0.220 84 R C 1.897 178.040 176.300 -0.262 0.000 1.091 84 R CA 1.638 57.623 56.100 -0.191 0.000 0.986 84 R CB 0.111 30.335 30.300 -0.125 0.000 0.888 84 R HN 0.231 nan 8.270 nan 0.000 0.444 85 D N -0.751 119.360 120.400 -0.482 0.000 2.856 85 D HA -0.073 4.569 4.640 0.003 0.000 0.283 85 D C 1.758 177.728 176.300 -0.550 0.000 1.051 85 D CA 0.166 53.838 54.000 -0.547 0.000 0.965 85 D CB 0.272 40.571 40.800 -0.835 0.000 1.201 85 D HN 0.131 nan 8.370 nan 0.000 0.474 86 L N 1.235 121.964 121.223 -0.822 0.000 2.049 86 L HA 0.014 4.356 4.340 0.003 0.000 0.203 86 L C 2.321 179.106 176.870 -0.142 0.000 1.074 86 L CA 1.143 55.682 54.840 -0.501 0.000 0.749 86 L CB -0.809 40.876 42.059 -0.623 0.000 0.907 86 L HN 0.061 nan 8.230 nan 0.000 0.439 87 L N 0.297 121.459 121.223 -0.102 0.000 2.083 87 L HA -0.066 4.276 4.340 0.003 0.000 0.209 87 L C -0.599 176.240 176.870 -0.053 0.000 1.083 87 L CA 1.874 56.700 54.840 -0.024 0.000 0.752 87 L CB -1.679 40.298 42.059 -0.136 0.000 0.899 87 L HN 0.200 nan 8.230 nan 0.000 0.433 88 P HA -0.084 nan 4.420 nan 0.000 0.223 88 P C 1.395 178.672 177.300 -0.038 0.000 1.151 88 P CA 1.270 64.331 63.100 -0.065 0.000 0.787 88 P CB 0.033 31.684 31.700 -0.080 0.000 0.788 89 R N -1.405 119.073 120.500 -0.036 0.000 2.112 89 R HA 0.156 4.498 4.340 0.003 0.000 0.216 89 R C 0.299 176.613 176.300 0.023 0.000 1.080 89 R CA 0.712 56.807 56.100 -0.009 0.000 0.996 89 R CB 0.298 30.590 30.300 -0.013 0.000 0.902 89 R HN 0.118 nan 8.270 nan 0.000 0.449 90 I N 0.918 121.519 120.570 0.052 0.000 2.512 90 I HA 0.155 4.327 4.170 0.003 0.000 0.287 90 I C -0.612 175.631 176.117 0.211 0.000 1.069 90 I CA -0.465 60.894 61.300 0.099 0.000 1.056 90 I CB 2.061 40.094 38.000 0.054 0.000 1.229 90 I HN -0.100 nan 8.210 nan 0.000 0.429 91 S N 7.258 123.045 115.700 0.145 0.000 2.481 91 S HA 0.434 4.906 4.470 0.003 0.000 0.276 91 S C -0.234 174.489 174.600 0.204 0.000 1.247 91 S CA -0.226 58.046 58.200 0.120 0.000 1.053 91 S CB -0.027 63.207 63.200 0.057 0.000 0.925 91 S HN 0.701 nan 8.310 nan 0.000 0.491 92 H N 1.001 120.083 119.070 0.019 0.000 3.003 92 H HA 0.342 4.900 4.556 0.003 0.000 0.327 92 H C -1.164 174.195 175.328 0.051 0.000 1.353 92 H CA -0.808 55.265 56.048 0.042 0.000 1.142 92 H CB 0.514 30.306 29.762 0.050 0.000 1.864 92 H HN 0.382 nan 8.280 nan 0.000 0.529 93 D N -0.351 120.088 120.400 0.066 0.000 2.338 93 D HA 0.029 4.671 4.640 0.003 0.000 0.208 93 D C 0.042 176.436 176.300 0.157 0.000 0.997 93 D CA 1.036 55.067 54.000 0.053 0.000 0.880 93 D CB 0.800 41.665 40.800 0.109 0.000 0.980 93 D HN 0.579 nan 8.370 nan 0.000 0.509 94 H N -0.512 118.674 119.070 0.192 0.000 3.085 94 H HA 0.554 5.112 4.556 0.003 0.000 0.356 94 H C -1.784 173.759 175.328 0.357 0.000 1.178 94 H CA -0.622 55.561 56.048 0.225 0.000 1.214 94 H CB 1.588 31.432 29.762 0.137 0.000 1.881 94 H HN -0.071 nan 8.280 nan 0.000 0.538 95 A N 3.755 126.503 122.820 -0.120 0.000 2.386 95 A HA 0.628 4.950 4.320 0.003 0.000 0.311 95 A C -1.204 176.453 177.584 0.122 0.000 1.068 95 A CA -0.760 51.334 52.037 0.096 0.000 0.743 95 A CB 1.763 20.886 19.000 0.204 0.000 1.258 95 A HN 0.696 nan 8.150 nan 0.000 0.429 96 Q N 0.615 120.537 119.800 0.203 0.000 2.340 96 Q HA 0.480 4.822 4.340 0.003 0.000 0.268 96 Q C -1.425 174.516 176.000 -0.098 0.000 1.031 96 Q CA -0.887 54.985 55.803 0.115 0.000 0.804 96 Q CB 2.712 31.524 28.738 0.123 0.000 1.286 96 Q HN 0.664 nan 8.270 nan 0.000 0.448 97 L N 3.427 124.312 121.223 -0.564 0.000 2.290 97 L HA 0.347 4.689 4.340 0.003 0.000 0.284 97 L C -1.374 175.282 176.870 -0.357 0.000 1.078 97 L CA -0.338 54.037 54.840 -0.775 0.000 0.815 97 L CB 0.666 41.914 42.059 -1.352 0.000 1.162 97 L HN 0.528 nan 8.230 nan 0.000 0.435 98 L N 5.480 126.533 121.223 -0.284 0.000 2.272 98 L HA 0.626 4.968 4.340 0.003 0.000 0.289 98 L C -0.441 176.320 176.870 -0.182 0.000 1.032 98 L CA 0.467 55.210 54.840 -0.162 0.000 0.810 98 L CB 1.331 43.324 42.059 -0.111 0.000 1.205 98 L HN 0.738 nan 8.230 nan 0.000 0.422 99 T N 3.817 118.280 114.554 -0.151 0.000 2.893 99 T HA 0.556 4.908 4.350 0.003 0.000 0.291 99 T C 0.705 175.299 174.700 -0.177 0.000 1.028 99 T CA 0.032 62.023 62.100 -0.182 0.000 0.995 99 T CB 1.886 70.598 68.868 -0.260 0.000 1.051 99 T HN 0.617 nan 8.240 nan 0.000 0.470 100 A N 1.819 124.548 122.820 -0.152 0.000 2.218 100 A HA 0.385 4.707 4.320 0.003 0.000 0.209 100 A C 0.964 178.425 177.584 -0.205 0.000 1.168 100 A CA 0.098 52.043 52.037 -0.153 0.000 0.804 100 A CB -0.140 18.785 19.000 -0.125 0.000 0.834 100 A HN 0.623 nan 8.150 nan 0.000 0.482 101 V N 0.851 120.593 119.914 -0.286 0.000 2.763 101 V HA 0.011 4.133 4.120 0.003 0.000 0.306 101 V C 0.397 176.236 176.094 -0.425 0.000 1.059 101 V CA 0.118 62.225 62.300 -0.322 0.000 1.138 101 V CB 1.400 33.022 31.823 -0.335 0.000 0.940 101 V HN 0.154 nan 8.190 nan 0.000 0.489 102 V N 6.526 126.300 119.914 -0.233 0.000 2.338 102 V HA 0.214 4.336 4.120 0.003 0.000 0.255 102 V C 0.107 176.165 176.094 -0.059 0.000 1.082 102 V CA -0.340 61.872 62.300 -0.147 0.000 0.951 102 V CB -0.570 31.218 31.823 -0.058 0.000 1.102 102 V HN 0.543 nan 8.190 nan 0.000 0.489 103 F N 2.201 122.148 119.950 -0.004 0.000 2.545 103 F HA 0.155 4.683 4.527 0.002 0.000 0.348 103 F C 1.195 176.989 175.800 -0.011 0.000 1.163 103 F CA -0.484 57.511 58.000 -0.008 0.000 1.331 103 F CB 0.037 39.028 39.000 -0.015 0.000 1.138 103 F HN 0.447 nan 8.300 nan 0.000 0.602 104 D N 0.881 121.407 120.400 0.209 0.000 2.449 104 D HA 0.243 4.885 4.640 0.003 0.000 0.236 104 D C 1.205 177.548 176.300 0.071 0.000 1.149 104 D CA 1.434 55.493 54.000 0.099 0.000 0.878 104 D CB 0.538 41.376 40.800 0.064 0.000 1.198 104 D HN 0.798 nan 8.370 nan 0.000 0.446 105 G N 2.142 110.966 108.800 0.040 0.000 2.153 105 G HA2 -0.431 3.531 3.960 0.003 0.000 0.252 105 G HA3 -0.431 3.531 3.960 0.003 0.000 0.252 105 G C 0.638 175.545 174.900 0.013 0.000 0.994 105 G CA 0.602 45.712 45.100 0.017 0.000 0.698 105 G HN 0.941 nan 8.290 nan 0.000 0.521 106 N N -1.239 117.478 118.700 0.029 0.000 2.714 106 N HA -0.202 4.540 4.740 0.003 0.000 0.250 106 N C 0.308 175.823 175.510 0.009 0.000 1.117 106 N CA 0.827 53.886 53.050 0.015 0.000 0.719 106 N CB -1.059 37.418 38.487 -0.015 0.000 1.081 106 N HN 0.573 nan 8.380 nan 0.000 0.557 107 T N 0.960 115.544 114.554 0.050 0.000 2.888 107 T HA 0.230 4.582 4.350 0.003 0.000 0.301 107 T C 1.657 176.440 174.700 0.138 0.000 1.001 107 T CA 0.167 62.291 62.100 0.039 0.000 1.147 107 T CB 0.718 69.581 68.868 -0.007 0.000 0.931 107 T HN 0.384 nan 8.240 nan 0.000 0.541 108 I N 0.005 120.597 120.570 0.036 0.000 4.227 108 I HA 0.595 4.767 4.170 0.003 0.000 0.334 108 I C 0.743 176.951 176.117 0.150 0.000 1.341 108 I CA -0.464 60.874 61.300 0.064 0.000 1.123 108 I CB 0.483 38.309 38.000 -0.290 0.000 1.097 108 I HN 0.639 nan 8.210 nan 0.000 0.399 109 G N 1.080 109.930 108.800 0.084 0.000 2.547 109 G HA2 0.663 4.625 3.960 0.003 0.000 0.291 109 G HA3 0.663 4.625 3.960 0.003 0.000 0.291 109 G C -1.772 173.132 174.900 0.007 0.000 1.471 109 G CA -0.740 44.417 45.100 0.096 0.000 0.798 109 G HN 0.018 nan 8.290 nan 0.000 0.504 110 R N -0.963 119.535 120.500 -0.005 0.000 2.739 110 R HA 0.923 5.265 4.340 0.003 0.000 0.271 110 R C -0.785 175.509 176.300 -0.009 0.000 1.010 110 R CA -0.346 55.715 56.100 -0.064 0.000 0.897 110 R CB 1.680 31.842 30.300 -0.231 0.000 1.236 110 R HN 1.659 nan 8.270 nan 0.000 0.466 111 A N 0.773 123.547 122.820 -0.075 0.000 2.608 111 A HA 0.613 4.935 4.320 0.003 0.000 0.292 111 A C -1.785 175.679 177.584 -0.199 0.000 1.066 111 A CA -0.744 51.270 52.037 -0.038 0.000 0.676 111 A CB 0.895 20.004 19.000 0.182 0.000 1.277 111 A HN 0.485 nan 8.150 nan 0.000 0.413 112 Y N 0.837 121.140 120.300 0.004 0.000 2.497 112 Y HA 0.342 4.894 4.550 0.004 0.000 0.334 112 Y C 1.367 177.206 175.900 -0.101 0.000 1.199 112 Y CA 0.919 58.970 58.100 -0.081 0.000 1.425 112 Y CB 0.747 39.173 38.460 -0.057 0.000 1.291 112 Y HN 0.543 nan 8.280 nan 0.000 0.562 113 T N 2.606 117.147 114.554 -0.021 0.000 2.780 113 T HA 0.373 4.725 4.350 0.003 0.000 0.294 113 T C 0.704 175.361 174.700 -0.072 0.000 0.949 113 T CA 0.220 62.252 62.100 -0.112 0.000 1.074 113 T CB 0.456 69.175 68.868 -0.248 0.000 0.910 113 T HN 1.017 nan 8.240 nan 0.000 0.501 114 G N 2.570 111.268 108.800 -0.170 0.000 2.295 114 G HA2 -0.176 3.786 3.960 0.003 0.000 0.287 114 G HA3 -0.176 3.786 3.960 0.003 0.000 0.287 114 G C 0.697 175.585 174.900 -0.020 0.000 1.055 114 G CA 0.032 44.995 45.100 -0.229 0.000 0.922 114 G HN 1.117 nan 8.290 nan 0.000 0.503 115 G N -0.923 107.896 108.800 0.033 0.000 3.324 115 G HA2 0.423 4.385 3.960 0.003 0.000 0.251 115 G HA3 0.423 4.385 3.960 0.003 0.000 0.251 115 G C 0.631 175.629 174.900 0.164 0.000 1.072 115 G CA 0.454 45.634 45.100 0.134 0.000 0.787 115 G HN 0.654 nan 8.290 nan 0.000 0.537 116 M N 0.805 120.494 119.600 0.148 0.000 2.261 116 M HA 0.225 4.707 4.480 0.003 0.000 0.350 116 M C 1.205 177.610 176.300 0.174 0.000 1.343 116 M CA 0.146 55.554 55.300 0.180 0.000 1.003 116 M CB -0.436 32.259 32.600 0.159 0.000 1.848 116 M HN 0.329 nan 8.290 nan 0.000 0.456 117 c N 0.919 119.603 118.600 0.140 0.000 5.467 117 c HA -0.192 4.380 4.570 0.003 0.000 0.269 117 c C 0.623 174.731 174.090 0.030 0.000 1.868 117 c CA 0.624 56.999 56.329 0.075 0.000 1.676 117 c CB -2.863 39.693 42.510 0.077 0.000 2.513 117 c HN 0.964 nan 8.230 nan 0.000 0.533 118 D N 1.756 122.179 120.400 0.039 0.000 2.424 118 D HA 0.140 4.782 4.640 0.003 0.000 0.244 118 D C -1.052 175.189 176.300 -0.100 0.000 1.134 118 D CA -0.766 53.213 54.000 -0.035 0.000 0.881 118 D CB 1.365 42.146 40.800 -0.030 0.000 1.191 118 D HN 0.150 nan 8.370 nan 0.000 0.445 119 P HA -0.101 nan 4.420 nan 0.000 0.216 119 P C 1.109 178.296 177.300 -0.189 0.000 1.153 119 P CA 1.336 64.340 63.100 -0.160 0.000 0.858 119 P CB 0.284 31.891 31.700 -0.155 0.000 0.789 120 R N -2.302 118.019 120.500 -0.299 0.000 2.156 120 R HA 0.086 4.428 4.340 0.003 0.000 0.207 120 R C 1.838 178.007 176.300 -0.218 0.000 1.040 120 R CA 0.671 56.597 56.100 -0.289 0.000 1.013 120 R CB -0.345 29.712 30.300 -0.406 0.000 0.931 120 R HN 0.436 nan 8.270 nan 0.000 0.465 121 H N -1.276 117.653 119.070 -0.235 0.000 2.551 121 H HA 0.169 4.727 4.556 0.003 0.000 0.271 121 H C 0.555 175.902 175.328 0.033 0.000 0.984 121 H CA -0.238 55.597 56.048 -0.355 0.000 1.164 121 H CB 0.740 30.178 29.762 -0.541 0.000 1.437 121 H HN -0.086 nan 8.280 nan 0.000 0.550 122 S N 1.974 117.761 115.700 0.145 0.000 3.697 122 S HA 0.199 4.671 4.470 0.003 0.000 0.207 122 S C -0.119 174.501 174.600 0.033 0.000 1.459 122 S CA -0.517 57.820 58.200 0.228 0.000 1.122 122 S CB -1.128 62.177 63.200 0.175 0.000 1.311 122 S HN 0.313 nan 8.310 nan 0.000 0.487 123 V N -1.037 118.966 119.914 0.149 0.000 3.159 123 V HA 1.060 5.182 4.120 0.003 0.000 0.308 123 V C -0.027 176.235 176.094 0.280 0.000 1.190 123 V CA -0.557 61.783 62.300 0.066 0.000 1.037 123 V CB 1.532 33.563 31.823 0.346 0.000 1.060 123 V HN 0.336 nan 8.190 nan 0.000 0.437 124 G N 0.143 109.096 108.800 0.255 0.000 2.694 124 G HA2 0.713 4.675 3.960 0.003 0.000 0.290 124 G HA3 0.713 4.675 3.960 0.003 0.000 0.290 124 G C -1.791 173.179 174.900 0.116 0.000 1.386 124 G CA -0.757 44.483 45.100 0.233 0.000 0.872 124 G HN 1.209 nan 8.290 nan 0.000 0.475 125 V N -0.216 119.729 119.914 0.051 0.000 2.656 125 V HA 0.708 4.830 4.120 0.003 0.000 0.307 125 V C -0.597 175.565 176.094 0.112 0.000 1.051 125 V CA -0.685 61.612 62.300 -0.005 0.000 0.893 125 V CB 1.860 33.690 31.823 0.012 0.000 0.999 125 V HN 0.609 nan 8.190 nan 0.000 0.426 126 V N 4.232 124.217 119.914 0.119 0.000 2.569 126 V HA 0.475 4.597 4.120 0.003 0.000 0.301 126 V C -0.012 176.169 176.094 0.145 0.000 1.044 126 V CA -0.759 61.638 62.300 0.161 0.000 0.874 126 V CB 1.864 33.750 31.823 0.106 0.000 1.002 126 V HN 0.880 nan 8.190 nan 0.000 0.424 127 R N 2.235 122.861 120.500 0.211 0.000 2.438 127 R HA 0.201 4.543 4.340 0.003 0.000 0.287 127 R C -0.215 176.150 176.300 0.109 0.000 1.077 127 R CA -0.414 55.720 56.100 0.056 0.000 1.034 127 R CB 0.619 30.953 30.300 0.056 0.000 0.993 127 R HN 0.786 nan 8.270 nan 0.000 0.459 128 D N 2.845 123.248 120.400 0.006 0.000 2.545 128 D HA 0.004 4.646 4.640 0.003 0.000 0.227 128 D C 0.680 176.960 176.300 -0.033 0.000 1.150 128 D CA 0.021 54.011 54.000 -0.018 0.000 1.046 128 D CB 0.136 40.947 40.800 0.019 0.000 1.098 128 D HN 0.638 nan 8.370 nan 0.000 0.502 129 H N -0.712 118.377 119.070 0.032 0.000 2.562 129 H HA 0.393 4.950 4.556 0.002 0.000 0.267 129 H C -0.156 175.210 175.328 0.063 0.000 0.959 129 H CA -0.399 55.666 56.048 0.029 0.000 1.204 129 H CB 0.436 30.217 29.762 0.033 0.000 1.430 129 H HN -0.022 nan 8.280 nan 0.000 0.545 130 S N -0.155 115.376 115.700 -0.283 0.000 2.538 130 S HA 0.242 4.714 4.470 0.003 0.000 0.288 130 S C 0.327 174.916 174.600 -0.018 0.000 1.108 130 S CA -0.965 57.219 58.200 -0.026 0.000 0.971 130 S CB 2.337 65.606 63.200 0.116 0.000 1.041 130 S HN 0.276 nan 8.310 nan 0.000 0.483 131 K N 1.353 121.782 120.400 0.048 0.000 2.063 131 K HA -0.083 4.239 4.320 0.003 0.000 0.208 131 K C 0.714 177.299 176.600 -0.026 0.000 1.048 131 K CA 0.867 57.171 56.287 0.029 0.000 0.928 131 K CB -0.071 32.455 32.500 0.042 0.000 0.713 131 K HN 0.381 nan 8.250 nan 0.000 0.442 132 N N 2.031 120.699 118.700 -0.052 0.000 2.405 132 N HA -0.053 4.689 4.740 0.003 0.000 0.260 132 N C 0.176 175.515 175.510 -0.286 0.000 1.152 132 N CA -0.008 52.888 53.050 -0.256 0.000 0.948 132 N CB 0.600 38.741 38.487 -0.576 0.000 1.111 132 N HN 0.155 nan 8.380 nan 0.000 0.485 133 N N 4.034 122.591 118.700 -0.238 0.000 2.520 133 N HA -0.166 4.576 4.740 0.003 0.000 0.185 133 N C 1.540 176.915 175.510 -0.225 0.000 1.068 133 N CA 0.452 53.385 53.050 -0.196 0.000 0.911 133 N CB -0.177 38.218 38.487 -0.152 0.000 0.961 133 N HN 0.485 nan 8.380 nan 0.000 0.446 134 L N -0.378 120.627 121.223 -0.363 0.000 2.013 134 L HA -0.103 4.239 4.340 0.003 0.000 0.212 134 L C 1.528 178.277 176.870 -0.201 0.000 1.073 134 L CA 1.648 56.275 54.840 -0.355 0.000 0.753 134 L CB -0.775 40.939 42.059 -0.575 0.000 0.890 134 L HN 0.263 nan 8.230 nan 0.000 0.432 135 W N -1.156 120.135 121.300 -0.014 0.000 2.584 135 W HA 0.098 4.759 4.660 0.002 0.000 0.264 135 W C 2.369 178.910 176.519 0.037 0.000 1.264 135 W CA 0.837 58.190 57.345 0.013 0.000 1.306 135 W CB -1.027 28.499 29.460 0.111 0.000 1.110 135 W HN 0.048 nan 8.180 nan 0.000 0.606 136 V N 0.766 120.696 119.914 0.027 0.000 2.488 136 V HA -0.175 3.947 4.120 0.003 0.000 0.246 136 V C 2.554 178.695 176.094 0.078 0.000 1.046 136 V CA 1.897 64.199 62.300 0.003 0.000 1.053 136 V CB -1.384 30.355 31.823 -0.140 0.000 0.679 136 V HN 0.053 nan 8.190 nan 0.000 0.458 137 A N 0.153 122.995 122.820 0.036 0.000 1.902 137 A HA -0.158 4.164 4.320 0.003 0.000 0.217 137 A C 2.406 180.100 177.584 0.183 0.000 1.181 137 A CA 2.046 54.125 52.037 0.070 0.000 0.623 137 A CB -0.689 18.300 19.000 -0.017 0.000 0.818 137 A HN 0.328 nan 8.150 nan 0.000 0.443 138 V N -0.149 119.845 119.914 0.134 0.000 2.332 138 V HA -0.257 3.865 4.120 0.003 0.000 0.248 138 V C 2.760 178.870 176.094 0.027 0.000 1.055 138 V CA 2.538 64.806 62.300 -0.053 0.000 1.038 138 V CB -1.312 30.264 31.823 -0.411 0.000 0.651 138 V HN 0.628 nan 8.190 nan 0.000 0.450 139 T N -0.127 114.489 114.554 0.105 0.000 2.708 139 T HA -0.232 4.120 4.350 0.003 0.000 0.266 139 T C 1.895 176.702 174.700 0.179 0.000 1.037 139 T CA 1.952 64.124 62.100 0.120 0.000 1.146 139 T CB -0.319 68.659 68.868 0.183 0.000 0.865 139 T HN 0.331 nan 8.240 nan 0.000 0.435 140 M N 1.026 120.730 119.600 0.174 0.000 2.082 140 M HA -0.132 4.350 4.480 0.003 0.000 0.258 140 M C 2.817 179.260 176.300 0.238 0.000 1.069 140 M CA 1.852 57.263 55.300 0.185 0.000 1.102 140 M CB -0.528 32.159 32.600 0.144 0.000 1.336 140 M HN 0.329 nan 8.290 nan 0.000 0.404 141 A N -0.961 122.027 122.820 0.280 0.000 1.930 141 A HA -0.225 4.097 4.320 0.003 0.000 0.217 141 A C 1.795 179.582 177.584 0.338 0.000 1.175 141 A CA 2.039 54.325 52.037 0.415 0.000 0.627 141 A CB -1.097 18.140 19.000 0.396 0.000 0.815 141 A HN 0.633 nan 8.150 nan 0.000 0.443 142 H N -0.284 118.838 119.070 0.086 0.000 2.321 142 H HA -0.101 4.458 4.556 0.004 0.000 0.300 142 H C 1.922 177.275 175.328 0.042 0.000 1.087 142 H CA 1.823 57.881 56.048 0.018 0.000 1.319 142 H CB 0.136 29.877 29.762 -0.035 0.000 1.379 142 H HN 0.369 nan 8.280 nan 0.000 0.501 143 E N 0.451 120.845 120.200 0.324 0.000 2.106 143 E HA -0.130 4.222 4.350 0.003 0.000 0.192 143 E C 2.345 179.066 176.600 0.201 0.000 0.984 143 E CA 0.617 57.205 56.400 0.313 0.000 0.806 143 E CB -0.549 29.331 29.700 0.300 0.000 0.750 143 E HN 0.425 nan 8.360 nan 0.000 0.458 144 L N 1.091 122.402 121.223 0.148 0.000 2.083 144 L HA -0.030 4.312 4.340 0.003 0.000 0.209 144 L C 2.088 178.929 176.870 -0.049 0.000 1.083 144 L CA 2.201 57.013 54.840 -0.047 0.000 0.752 144 L CB -0.980 41.016 42.059 -0.105 0.000 0.899 144 L HN 0.138 nan 8.230 nan 0.000 0.433 145 G N -1.696 107.138 108.800 0.057 0.000 2.421 145 G HA2 -0.286 3.676 3.960 0.003 0.000 0.216 145 G HA3 -0.286 3.676 3.960 0.003 0.000 0.216 145 G C 1.492 176.288 174.900 -0.174 0.000 1.171 145 G CA 0.857 45.917 45.100 -0.066 0.000 0.775 145 G HN 0.534 nan 8.290 nan 0.000 0.543 146 H N 0.331 119.310 119.070 -0.151 0.000 2.353 146 H HA -0.075 4.483 4.556 0.003 0.000 0.298 146 H C 2.445 177.646 175.328 -0.213 0.000 1.103 146 H CA 1.314 57.236 56.048 -0.210 0.000 1.293 146 H CB -0.421 29.240 29.762 -0.170 0.000 1.372 146 H HN 0.380 nan 8.280 nan 0.000 0.501 147 N N 0.641 119.335 118.700 -0.011 0.000 2.364 147 N HA -0.093 4.649 4.740 0.003 0.000 0.183 147 N C 0.937 176.262 175.510 -0.308 0.000 1.022 147 N CA 0.188 53.198 53.050 -0.067 0.000 0.883 147 N CB 0.087 38.602 38.487 0.046 0.000 0.965 147 N HN 0.248 nan 8.380 nan 0.000 0.438 148 L N 0.092 121.088 121.223 -0.377 0.000 2.688 148 L HA 0.207 4.549 4.340 0.003 0.000 0.234 148 L C 1.119 177.533 176.870 -0.760 0.000 1.192 148 L CA 0.022 54.517 54.840 -0.574 0.000 0.984 148 L CB 0.131 42.084 42.059 -0.177 0.000 1.232 148 L HN 0.159 nan 8.230 nan 0.000 0.465 149 G N 0.576 108.967 108.800 -0.682 0.000 2.143 149 G HA2 -0.276 3.686 3.960 0.003 0.000 0.249 149 G HA3 -0.276 3.686 3.960 0.003 0.000 0.249 149 G C 0.195 175.104 174.900 0.014 0.000 0.981 149 G CA -0.168 44.734 45.100 -0.330 0.000 0.665 149 G HN 0.336 nan 8.290 nan 0.000 0.528 150 I N 0.887 121.423 120.570 -0.056 0.000 2.396 150 I HA 0.517 4.689 4.170 0.003 0.000 0.292 150 I C 0.775 176.892 176.117 -0.000 0.000 0.999 150 I CA -1.028 60.289 61.300 0.029 0.000 1.310 150 I CB 0.917 38.861 38.000 -0.093 0.000 1.404 150 I HN 0.045 nan 8.210 nan 0.000 0.496 151 H N 2.951 122.017 119.070 -0.005 0.000 2.570 151 H HA 0.413 4.971 4.556 0.004 0.000 0.342 151 H C -0.540 174.808 175.328 0.033 0.000 1.245 151 H CA -0.628 55.425 56.048 0.008 0.000 1.318 151 H CB 0.587 30.360 29.762 0.018 0.000 1.694 151 H HN 0.472 nan 8.280 nan 0.000 0.592 152 H N 0.508 119.697 119.070 0.199 0.000 2.897 152 H HA -0.019 4.539 4.556 0.003 0.000 0.347 152 H C -0.175 175.212 175.328 0.099 0.000 1.068 152 H CA -0.504 55.616 56.048 0.121 0.000 1.426 152 H CB 0.567 30.423 29.762 0.157 0.000 1.410 152 H HN 0.477 nan 8.280 nan 0.000 0.597 153 D N 1.585 122.104 120.400 0.200 0.000 2.423 153 D HA -0.010 4.632 4.640 0.003 0.000 0.238 153 D C 0.640 177.004 176.300 0.106 0.000 1.142 153 D CA 0.323 54.394 54.000 0.118 0.000 0.884 153 D CB 0.931 41.772 40.800 0.068 0.000 1.199 153 D HN 0.598 nan 8.370 nan 0.000 0.438 154 T N -2.387 112.214 114.554 0.077 0.000 2.870 154 T HA 0.531 4.883 4.350 0.003 0.000 0.277 154 T C 1.432 176.153 174.700 0.036 0.000 1.000 154 T CA -0.458 61.676 62.100 0.057 0.000 0.982 154 T CB 1.319 70.220 68.868 0.054 0.000 1.249 154 T HN 0.211 nan 8.240 nan 0.000 0.589 155 G N 0.316 109.131 108.800 0.026 0.000 2.443 155 G HA2 -0.145 3.817 3.960 0.003 0.000 0.219 155 G HA3 -0.145 3.817 3.960 0.003 0.000 0.219 155 G C 1.646 176.555 174.900 0.014 0.000 1.131 155 G CA 0.979 46.088 45.100 0.015 0.000 0.775 155 G HN 0.933 nan 8.290 nan 0.000 0.547 156 S N -0.600 115.111 115.700 0.018 0.000 2.453 156 S HA 0.002 4.474 4.470 0.003 0.000 0.231 156 S C 1.220 175.832 174.600 0.019 0.000 1.005 156 S CA 0.064 58.275 58.200 0.017 0.000 0.949 156 S CB -0.605 62.605 63.200 0.018 0.000 0.774 156 S HN 0.248 nan 8.310 nan 0.000 0.510 157 c N 3.515 122.130 118.600 0.026 0.000 2.679 157 c HA 0.636 5.208 4.570 0.003 0.000 0.417 157 c C 1.068 175.170 174.090 0.020 0.000 1.302 157 c CA -0.434 55.914 56.329 0.030 0.000 1.973 157 c CB -0.363 42.172 42.510 0.042 0.000 2.715 157 c HN 0.731 nan 8.230 nan 0.000 0.628 158 S N 1.180 116.893 115.700 0.021 0.000 2.579 158 S HA 0.850 5.322 4.470 0.003 0.000 0.272 158 S C -0.743 173.863 174.600 0.010 0.000 1.141 158 S CA -0.696 57.509 58.200 0.009 0.000 0.843 158 S CB 1.017 64.221 63.200 0.006 0.000 1.122 158 S HN 1.272 nan 8.310 nan 0.000 0.468 159 c N -0.720 117.876 118.600 -0.007 0.000 3.236 159 c HA 0.961 5.533 4.570 0.003 0.000 0.312 159 c C 0.899 174.979 174.090 -0.017 0.000 1.374 159 c CA -0.233 56.090 56.329 -0.009 0.000 1.455 159 c CB 0.703 43.195 42.510 -0.030 0.000 1.834 159 c HN 1.326 nan 8.230 nan 0.000 0.460 160 G N 0.221 109.014 108.800 -0.011 0.000 3.741 160 G HA2 0.637 4.599 3.960 0.003 0.000 0.263 160 G HA3 0.637 4.599 3.960 0.003 0.000 0.263 160 G C 0.075 174.957 174.900 -0.031 0.000 1.175 160 G CA 0.653 45.745 45.100 -0.014 0.000 1.642 160 G HN 1.593 nan 8.290 nan 0.000 0.644 161 A N -0.048 122.735 122.820 -0.061 0.000 2.588 161 A HA 0.697 5.019 4.320 0.003 0.000 0.290 161 A C 0.778 178.279 177.584 -0.137 0.000 1.136 161 A CA -0.693 51.285 52.037 -0.098 0.000 0.681 161 A CB 0.893 19.819 19.000 -0.122 0.000 1.282 161 A HN 0.125 nan 8.150 nan 0.000 0.421 162 K N -0.107 120.176 120.400 -0.195 0.000 2.362 162 K HA 0.095 4.417 4.320 0.003 0.000 0.200 162 K C 0.460 176.909 176.600 -0.252 0.000 1.046 162 K CA 1.528 57.691 56.287 -0.207 0.000 0.952 162 K CB 0.081 32.448 32.500 -0.221 0.000 0.753 162 K HN 0.496 nan 8.250 nan 0.000 0.466 163 S N -0.584 114.914 115.700 -0.336 0.000 2.535 163 S HA 0.302 4.774 4.470 0.003 0.000 0.272 163 S C -1.204 173.301 174.600 -0.159 0.000 1.149 163 S CA -1.101 56.950 58.200 -0.249 0.000 0.888 163 S CB 0.958 63.977 63.200 -0.300 0.000 1.110 163 S HN 0.178 nan 8.310 nan 0.000 0.463 164 c N 4.594 123.140 118.600 -0.089 0.000 2.401 164 c HA 0.495 5.067 4.570 0.003 0.000 0.365 164 c C 2.283 176.309 174.090 -0.106 0.000 1.250 164 c CA -0.678 55.590 56.329 -0.102 0.000 2.131 164 c CB -0.679 41.795 42.510 -0.060 0.000 2.445 164 c HN 0.952 nan 8.230 nan 0.000 0.550 165 I N 1.879 122.271 120.570 -0.297 0.000 2.286 165 I HA -0.170 4.002 4.170 0.003 0.000 0.248 165 I C 1.872 177.944 176.117 -0.075 0.000 1.115 165 I CA 1.502 62.572 61.300 -0.383 0.000 1.392 165 I CB -0.113 37.265 38.000 -1.037 0.000 1.065 165 I HN 0.636 nan 8.210 nan 0.000 0.418 166 M N 0.785 120.357 119.600 -0.046 0.000 2.581 166 M HA 0.226 4.708 4.480 0.003 0.000 0.224 166 M C 0.803 177.167 176.300 0.106 0.000 1.171 166 M CA -0.191 55.122 55.300 0.022 0.000 0.993 166 M CB -1.425 31.165 32.600 -0.017 0.000 1.685 166 M HN 0.064 nan 8.290 nan 0.000 0.479 167 A N 1.053 123.906 122.820 0.054 0.000 2.531 167 A HA 0.213 4.535 4.320 0.003 0.000 0.236 167 A C 1.390 178.911 177.584 -0.105 0.000 1.062 167 A CA 0.516 52.542 52.037 -0.017 0.000 0.760 167 A CB 0.197 19.174 19.000 -0.038 0.000 0.995 167 A HN 0.603 nan 8.150 nan 0.000 0.501 168 S N 0.797 116.338 115.700 -0.265 0.000 2.522 168 S HA 0.129 4.601 4.470 0.003 0.000 0.227 168 S C 0.336 174.766 174.600 -0.283 0.000 0.986 168 S CA 0.637 58.535 58.200 -0.503 0.000 0.929 168 S CB -0.286 62.642 63.200 -0.453 0.000 0.769 168 S HN 0.537 nan 8.310 nan 0.000 0.529 169 V N 2.648 122.446 119.914 -0.193 0.000 2.448 169 V HA 0.468 4.590 4.120 0.003 0.000 0.295 169 V C -0.348 175.650 176.094 -0.160 0.000 1.025 169 V CA -1.023 61.181 62.300 -0.162 0.000 0.859 169 V CB 1.477 33.230 31.823 -0.117 0.000 0.988 169 V HN 0.458 nan 8.190 nan 0.000 0.431 170 L N 4.616 125.726 121.223 -0.188 0.000 2.455 170 L HA 0.385 4.727 4.340 0.003 0.000 0.272 170 L C 0.498 177.282 176.870 -0.142 0.000 1.174 170 L CA 1.107 55.848 54.840 -0.165 0.000 0.869 170 L CB 1.270 43.201 42.059 -0.213 0.000 1.130 170 L HN 0.728 nan 8.230 nan 0.000 0.474 171 S N 4.771 120.420 115.700 -0.085 0.000 2.442 171 S HA 0.441 4.913 4.470 0.003 0.000 0.297 171 S C -0.311 174.198 174.600 -0.151 0.000 1.131 171 S CA -0.757 57.372 58.200 -0.119 0.000 1.092 171 S CB 0.361 63.507 63.200 -0.090 0.000 0.998 171 S HN 0.663 nan 8.310 nan 0.000 0.478 172 K N 4.146 124.310 120.400 -0.393 0.000 2.231 172 K HA 0.427 4.749 4.320 0.003 0.000 0.275 172 K C -0.157 176.245 176.600 -0.330 0.000 1.105 172 K CA -0.452 55.302 56.287 -0.887 0.000 0.931 172 K CB 0.550 32.162 32.500 -1.479 0.000 1.296 172 K HN 0.532 nan 8.250 nan 0.000 0.446 173 V N -0.630 119.368 119.914 0.140 0.000 3.076 173 V HA 0.370 4.492 4.120 0.003 0.000 0.311 173 V C 0.547 176.850 176.094 0.349 0.000 1.346 173 V CA -1.070 61.310 62.300 0.133 0.000 1.056 173 V CB 1.160 32.890 31.823 -0.155 0.000 1.093 173 V HN 0.526 nan 8.190 nan 0.000 0.468 174 L N -0.038 121.262 121.223 0.129 0.000 2.416 174 L HA 0.368 4.710 4.340 0.003 0.000 0.216 174 L C 0.723 177.661 176.870 0.112 0.000 1.098 174 L CA 0.744 55.684 54.840 0.167 0.000 0.840 174 L CB 0.523 42.640 42.059 0.096 0.000 0.981 174 L HN 0.729 nan 8.230 nan 0.000 0.462 175 S N -1.339 114.280 115.700 -0.135 0.000 2.538 175 S HA 0.659 5.131 4.470 0.003 0.000 0.288 175 S C -1.373 172.956 174.600 -0.451 0.000 1.108 175 S CA -0.398 57.741 58.200 -0.102 0.000 0.971 175 S CB 1.680 64.842 63.200 -0.062 0.000 1.041 175 S HN -0.054 nan 8.310 nan 0.000 0.483 176 Y N 0.683 120.964 120.300 -0.031 0.000 2.553 176 Y HA 0.674 5.226 4.550 0.003 0.000 0.347 176 Y C 0.037 175.747 175.900 -0.316 0.000 1.019 176 Y CA -0.756 57.180 58.100 -0.274 0.000 1.032 176 Y CB 1.926 39.996 38.460 -0.649 0.000 1.284 176 Y HN 0.716 nan 8.280 nan 0.000 0.466 177 E N 0.698 120.757 120.200 -0.235 0.000 2.430 177 E HA 0.497 4.849 4.350 0.003 0.000 0.279 177 E C -1.906 174.464 176.600 -0.384 0.000 1.003 177 E CA -0.814 55.436 56.400 -0.251 0.000 0.801 177 E CB 1.526 31.178 29.700 -0.079 0.000 1.313 177 E HN 0.409 nan 8.360 nan 0.000 0.459 178 F N 1.800 121.640 119.950 -0.183 0.000 2.427 178 F HA 0.182 4.711 4.527 0.003 0.000 0.352 178 F C 1.044 176.789 175.800 -0.091 0.000 1.100 178 F CA -0.097 57.797 58.000 -0.177 0.000 1.191 178 F CB 1.203 40.056 39.000 -0.246 0.000 1.128 178 F HN 0.367 nan 8.300 nan 0.000 0.533 179 S N 1.469 117.237 115.700 0.114 0.000 2.596 179 S HA 0.010 4.482 4.470 0.003 0.000 0.260 179 S C 1.109 175.770 174.600 0.101 0.000 1.336 179 S CA -0.272 57.975 58.200 0.078 0.000 0.993 179 S CB 0.681 63.917 63.200 0.060 0.000 0.923 179 S HN 0.669 nan 8.310 nan 0.000 0.567 180 D N 0.846 121.294 120.400 0.080 0.000 2.116 180 D HA -0.179 4.463 4.640 0.003 0.000 0.193 180 D C 1.936 178.294 176.300 0.096 0.000 0.998 180 D CA 1.703 55.756 54.000 0.088 0.000 0.836 180 D CB -1.511 39.328 40.800 0.065 0.000 0.951 180 D HN 0.547 nan 8.370 nan 0.000 0.449 181 c N 0.306 118.955 118.600 0.082 0.000 2.413 181 c HA -0.080 4.492 4.570 0.003 0.000 0.276 181 c C 3.149 177.299 174.090 0.100 0.000 1.248 181 c CA 1.178 57.557 56.329 0.083 0.000 1.742 181 c CB -1.218 41.336 42.510 0.074 0.000 2.017 181 c HN 0.396 nan 8.230 nan 0.000 0.481 182 S N 0.232 115.995 115.700 0.104 0.000 2.368 182 S HA -0.217 4.255 4.470 0.003 0.000 0.225 182 S C 1.896 176.534 174.600 0.064 0.000 1.030 182 S CA 1.408 59.659 58.200 0.085 0.000 0.999 182 S CB -0.392 62.892 63.200 0.141 0.000 0.844 182 S HN 0.700 nan 8.310 nan 0.000 0.459 183 Q N 0.928 120.788 119.800 0.100 0.000 2.084 183 Q HA -0.083 4.259 4.340 0.003 0.000 0.202 183 Q C 1.882 178.073 176.000 0.318 0.000 0.978 183 Q CA 1.094 57.011 55.803 0.190 0.000 0.844 183 Q CB -0.269 28.622 28.738 0.256 0.000 0.898 183 Q HN 0.439 nan 8.270 nan 0.000 0.426 184 N N 0.916 119.744 118.700 0.213 0.000 2.069 184 N HA -0.177 4.565 4.740 0.003 0.000 0.191 184 N C 1.699 177.313 175.510 0.174 0.000 1.031 184 N CA 1.330 54.484 53.050 0.174 0.000 0.852 184 N CB -0.204 38.348 38.487 0.109 0.000 1.018 184 N HN 0.360 nan 8.380 nan 0.000 0.423 185 Q N -0.755 119.143 119.800 0.163 0.000 2.119 185 Q HA -0.133 4.209 4.340 0.003 0.000 0.201 185 Q C 1.713 177.856 176.000 0.238 0.000 0.972 185 Q CA 0.899 56.806 55.803 0.173 0.000 0.847 185 Q CB -0.221 28.613 28.738 0.160 0.000 0.903 185 Q HN 0.434 nan 8.270 nan 0.000 0.433 186 Y N 1.958 122.309 120.300 0.085 0.000 2.145 186 Y HA -0.258 4.294 4.550 0.003 0.000 0.286 186 Y C 2.147 178.190 175.900 0.239 0.000 1.145 186 Y CA 1.903 60.053 58.100 0.084 0.000 1.148 186 Y CB -0.218 38.154 38.460 -0.148 0.000 0.981 186 Y HN 0.119 nan 8.280 nan 0.000 0.507 187 E N -0.958 119.358 120.200 0.194 0.000 2.085 187 E HA -0.205 4.147 4.350 0.003 0.000 0.194 187 E C 1.955 178.582 176.600 0.046 0.000 0.994 187 E CA 2.008 58.488 56.400 0.134 0.000 0.801 187 E CB -0.171 29.644 29.700 0.193 0.000 0.743 187 E HN 0.496 nan 8.360 nan 0.000 0.453 188 T N 0.023 114.638 114.554 0.102 0.000 2.746 188 T HA -0.204 4.148 4.350 0.003 0.000 0.267 188 T C 1.426 176.210 174.700 0.140 0.000 1.039 188 T CA 1.440 63.598 62.100 0.096 0.000 1.142 188 T CB -0.526 68.410 68.868 0.114 0.000 0.866 188 T HN 0.363 nan 8.240 nan 0.000 0.444 189 Y N 1.840 122.196 120.300 0.094 0.000 2.128 189 Y HA -0.106 4.446 4.550 0.004 0.000 0.284 189 Y C 1.991 177.987 175.900 0.160 0.000 1.154 189 Y CA 1.168 59.370 58.100 0.170 0.000 1.149 189 Y CB -0.586 37.927 38.460 0.088 0.000 0.976 189 Y HN 0.125 nan 8.280 nan 0.000 0.505 190 L N -0.868 120.262 121.223 -0.155 0.000 2.017 190 L HA -0.252 4.090 4.340 0.003 0.000 0.208 190 L C 2.364 179.127 176.870 -0.178 0.000 1.073 190 L CA 1.916 56.607 54.840 -0.248 0.000 0.745 190 L CB -1.080 40.838 42.059 -0.235 0.000 0.894 190 L HN 0.214 nan 8.230 nan 0.000 0.432 191 T N -0.323 114.164 114.554 -0.113 0.000 2.720 191 T HA -0.150 4.202 4.350 0.003 0.000 0.268 191 T C 1.607 176.221 174.700 -0.143 0.000 1.037 191 T CA 1.571 63.611 62.100 -0.099 0.000 1.144 191 T CB -0.226 68.604 68.868 -0.064 0.000 0.864 191 T HN 0.282 nan 8.240 nan 0.000 0.444 192 N N -0.011 118.584 118.700 -0.176 0.000 2.424 192 N HA 0.037 4.779 4.740 0.003 0.000 0.178 192 N C 1.081 176.195 175.510 -0.661 0.000 1.060 192 N CA 0.731 53.568 53.050 -0.354 0.000 0.901 192 N CB 0.093 38.378 38.487 -0.337 0.000 0.979 192 N HN 0.575 nan 8.380 nan 0.000 0.451 193 H N -1.101 117.789 119.070 -0.300 0.000 3.067 193 H HA 0.270 4.828 4.556 0.004 0.000 0.241 193 H C -0.334 174.839 175.328 -0.258 0.000 0.961 193 H CA -0.337 55.520 56.048 -0.318 0.000 1.123 193 H CB 0.091 29.527 29.762 -0.545 0.000 1.448 193 H HN -0.035 nan 8.280 nan 0.000 0.457 194 N N 1.869 120.470 118.700 -0.165 0.000 2.686 194 N HA -0.124 4.618 4.740 0.003 0.000 0.261 194 N C -2.767 172.723 175.510 -0.034 0.000 1.001 194 N CA 0.309 53.305 53.050 -0.091 0.000 0.764 194 N CB -0.543 37.906 38.487 -0.064 0.000 0.898 194 N HN 0.358 nan 8.380 nan 0.000 0.544 195 P HA -0.050 nan 4.420 nan 0.000 0.267 195 P C -0.040 177.297 177.300 0.061 0.000 1.205 195 P CA 0.284 63.418 63.100 0.056 0.000 0.765 195 P CB 0.935 32.717 31.700 0.137 0.000 0.828 196 Q N 1.832 121.661 119.800 0.049 0.000 2.245 196 Q HA -0.066 4.276 4.340 0.003 0.000 0.201 196 Q C 2.001 178.035 176.000 0.057 0.000 0.955 196 Q CA 1.427 57.256 55.803 0.044 0.000 0.870 196 Q CB -0.458 28.296 28.738 0.026 0.000 0.945 196 Q HN 0.688 nan 8.270 nan 0.000 0.461 197 c N 0.100 118.737 118.600 0.060 0.000 2.472 197 c HA 0.117 4.689 4.570 0.003 0.000 0.278 197 c C 1.994 176.139 174.090 0.091 0.000 1.447 197 c CA -0.261 56.104 56.329 0.060 0.000 1.773 197 c CB -1.233 41.303 42.510 0.043 0.000 1.793 197 c HN 0.602 nan 8.230 nan 0.000 0.544 198 I N -2.108 118.530 120.570 0.114 0.000 4.018 198 I HA 0.446 4.618 4.170 0.003 0.000 0.337 198 I C 0.057 176.286 176.117 0.186 0.000 1.327 198 I CA -0.215 61.175 61.300 0.151 0.000 1.100 198 I CB -0.169 37.916 38.000 0.142 0.000 1.025 198 I HN 0.143 nan 8.210 nan 0.000 0.396 199 L N 1.785 123.097 121.223 0.149 0.000 2.325 199 L HA 0.496 4.838 4.340 0.003 0.000 0.278 199 L C -0.233 176.713 176.870 0.126 0.000 1.023 199 L CA -0.684 54.249 54.840 0.154 0.000 0.811 199 L CB 1.352 43.470 42.059 0.098 0.000 1.249 199 L HN 0.132 nan 8.230 nan 0.000 0.431 200 N N 1.486 120.264 118.700 0.129 0.000 2.408 200 N HA 0.232 4.974 4.740 0.003 0.000 0.260 200 N C -0.504 175.027 175.510 0.034 0.000 1.242 200 N CA -0.557 52.516 53.050 0.038 0.000 0.959 200 N CB 0.582 39.057 38.487 -0.020 0.000 1.201 200 N HN 0.385 nan 8.380 nan 0.000 0.511 201 K N 1.218 121.624 120.400 0.009 0.000 2.485 201 K HA 0.083 4.405 4.320 0.003 0.000 0.277 201 K C -1.516 175.094 176.600 0.017 0.000 0.990 201 K CA -0.689 55.604 56.287 0.010 0.000 0.994 201 K CB -0.192 32.307 32.500 -0.002 0.000 0.906 201 K HN 0.490 nan 8.250 nan 0.000 0.488 202 P HA 0.000 nan 4.420 nan 0.000 0.216 202 P CA 0.000 63.112 63.100 0.020 0.000 0.800 202 P CB 0.000 31.709 31.700 0.015 0.000 0.726