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 3mwx_1_B DATA FIRST_RESID 2 DATA SEQUENCE ANFIEKITYL GTPAIKAGNE HLEXIVVPEW GSNVISLVDK TTNVQLLREP DATA SEQUENCE ETAESFHDTP TLYGIPILFP PNRISDGTFS FRGRTYHFDI NEKDKHNHLH DATA SEQUENCE GFLYHEKWNV VTTKQTDEGV IVETEIDLSE LPHVQKQFPH HAVVRXTYTI DATA SEQUENCE KENTLFKHAT VXNKGKEAFP WGIGYHTTFI FPAESSLFSL TADQQWELDE DATA SEQUENCE RLLPTGKLXD VPYKEALHEG XDLRHKQLDD VFLSSYQKRG GENQAVIYHQ DATA SEQUENCE HAHISIIYKA DEQFKHWVVY NADGKQGYLC PEPYTWVTNA VNLDLPSSLT DATA SEQUENCE GLQVLEPGEE TTAKSSITIE LN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.688 177.584 0.173 0.000 1.274 2 A CA 0.000 52.091 52.037 0.090 0.000 0.836 2 A CB 0.000 19.037 19.000 0.062 0.000 0.831 3 N N 1.400 120.183 118.700 0.139 0.000 2.492 3 N HA 0.694 5.432 4.740 -0.003 0.000 0.260 3 N C -0.468 175.182 175.510 0.234 0.000 1.215 3 N CA 0.792 53.920 53.050 0.130 0.000 0.923 3 N CB 0.359 38.883 38.487 0.062 0.000 1.092 3 N HN 0.824 nan 8.380 nan 0.000 0.448 4 F N -0.684 119.270 119.950 0.006 0.000 2.693 4 F HA 0.696 5.222 4.527 -0.002 0.000 0.309 4 F C -1.604 174.193 175.800 -0.004 0.000 1.129 4 F CA -1.158 56.842 58.000 -0.000 0.000 0.948 4 F CB 1.045 40.042 39.000 -0.005 0.000 1.315 4 F HN 0.228 nan 8.300 nan 0.000 0.447 5 I N 1.808 122.400 120.570 0.036 0.000 2.571 5 I HA 0.454 4.623 4.170 -0.003 0.000 0.289 5 I C -1.461 174.728 176.117 0.120 0.000 1.115 5 I CA -0.441 60.831 61.300 -0.048 0.000 1.045 5 I CB 2.222 40.187 38.000 -0.059 0.000 1.238 5 I HN 0.830 nan 8.210 nan 0.000 0.424 6 E N 5.873 126.153 120.200 0.134 0.000 2.290 6 E HA 0.305 4.653 4.350 -0.003 0.000 0.274 6 E C -1.299 175.335 176.600 0.057 0.000 0.889 6 E CA -0.891 55.585 56.400 0.127 0.000 0.760 6 E CB 2.295 32.110 29.700 0.192 0.000 1.206 6 E HN 0.471 nan 8.360 nan 0.000 0.419 7 K N 5.277 125.693 120.400 0.027 0.000 2.339 7 K HA 0.309 4.627 4.320 -0.003 0.000 0.286 7 K C -0.161 176.441 176.600 0.002 0.000 1.050 7 K CA -0.094 56.193 56.287 0.001 0.000 0.956 7 K CB 0.333 32.830 32.500 -0.005 0.000 0.990 7 K HN 0.505 nan 8.250 nan 0.000 0.475 8 I N -0.753 119.809 120.570 -0.012 0.000 3.322 8 I HA 0.500 4.668 4.170 -0.003 0.000 0.313 8 I C -0.951 175.149 176.117 -0.028 0.000 1.129 8 I CA -0.940 60.354 61.300 -0.009 0.000 0.963 8 I CB 2.456 40.464 38.000 0.012 0.000 1.273 8 I HN 0.284 nan 8.210 nan 0.000 0.473 9 T N 1.452 115.991 114.554 -0.024 0.000 2.786 9 T HA 0.384 4.733 4.350 -0.003 0.000 0.283 9 T C -1.481 173.204 174.700 -0.026 0.000 0.992 9 T CA -0.073 62.003 62.100 -0.040 0.000 0.954 9 T CB 0.564 69.409 68.868 -0.039 0.000 0.934 9 T HN 0.494 nan 8.240 nan 0.000 0.440 10 Y N 4.242 124.416 120.300 -0.210 0.000 2.356 10 Y HA 0.432 4.980 4.550 -0.003 0.000 0.334 10 Y C 0.580 176.341 175.900 -0.232 0.000 0.958 10 Y CA -1.153 56.804 58.100 -0.239 0.000 1.196 10 Y CB 0.308 38.554 38.460 -0.357 0.000 1.137 10 Y HN 0.693 nan 8.280 nan 0.000 0.485 11 L N 6.483 127.463 121.223 -0.404 0.000 3.739 11 L HA -0.359 3.979 4.340 -0.003 0.000 0.442 11 L C 1.150 178.021 176.870 0.003 0.000 1.241 11 L CA 1.152 55.880 54.840 -0.186 0.000 0.819 11 L CB -1.628 40.362 42.059 -0.115 0.000 1.679 11 L HN 1.151 nan 8.230 nan 0.000 0.889 12 G N -2.015 106.767 108.800 -0.030 0.000 2.176 12 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.253 12 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.253 12 G C 0.228 175.138 174.900 0.017 0.000 0.979 12 G CA 0.397 45.509 45.100 0.021 0.000 0.641 12 G HN 0.406 nan 8.290 nan 0.000 0.530 13 T N 2.461 116.976 114.554 -0.064 0.000 2.829 13 T HA 0.601 4.949 4.350 -0.003 0.000 0.280 13 T C -2.661 171.921 174.700 -0.196 0.000 0.999 13 T CA -1.032 60.982 62.100 -0.143 0.000 0.983 13 T CB 2.712 71.361 68.868 -0.364 0.000 0.968 13 T HN 0.012 nan 8.240 nan 0.000 0.446 14 P HA 0.447 nan 4.420 nan 0.000 0.266 14 P C -1.220 175.966 177.300 -0.189 0.000 1.195 14 P CA -0.123 62.905 63.100 -0.120 0.000 0.768 14 P CB 0.498 32.155 31.700 -0.071 0.000 0.838 15 A N 2.909 125.637 122.820 -0.154 0.000 2.602 15 A HA 0.753 5.071 4.320 -0.003 0.000 0.290 15 A C -1.410 176.095 177.584 -0.131 0.000 1.114 15 A CA -0.611 51.307 52.037 -0.199 0.000 0.683 15 A CB 1.034 19.875 19.000 -0.266 0.000 1.281 15 A HN 0.401 nan 8.150 nan 0.000 0.416 16 I N 1.173 121.651 120.570 -0.153 0.000 2.389 16 I HA 0.365 4.533 4.170 -0.003 0.000 0.288 16 I C -0.028 176.011 176.117 -0.129 0.000 0.999 16 I CA -0.432 60.801 61.300 -0.112 0.000 1.129 16 I CB 1.857 39.793 38.000 -0.106 0.000 1.288 16 I HN 0.647 nan 8.210 nan 0.000 0.444 17 K N 5.810 126.176 120.400 -0.056 0.000 2.183 17 K HA 0.829 5.148 4.320 -0.003 0.000 0.274 17 K C -1.111 175.403 176.600 -0.142 0.000 1.009 17 K CA -0.297 55.977 56.287 -0.023 0.000 0.888 17 K CB 1.543 34.129 32.500 0.144 0.000 1.078 17 K HN 0.771 nan 8.250 nan 0.000 0.459 18 A N 2.581 125.186 122.820 -0.358 0.000 2.572 18 A HA 0.841 5.159 4.320 -0.003 0.000 0.295 18 A C -0.776 176.326 177.584 -0.803 0.000 1.072 18 A CA -0.247 51.362 52.037 -0.713 0.000 0.691 18 A CB 1.953 20.723 19.000 -0.383 0.000 1.291 18 A HN 0.888 nan 8.150 nan 0.000 0.404 19 G N 0.405 108.551 108.800 -1.090 0.000 2.341 19 G HA2 0.596 4.554 3.960 -0.003 0.000 0.299 19 G HA3 0.596 4.554 3.960 -0.003 0.000 0.299 19 G C -1.398 173.377 174.900 -0.208 0.000 1.274 19 G CA 0.157 44.972 45.100 -0.474 0.000 0.853 19 G HN 1.665 nan 8.290 nan 0.000 0.493 20 N N -1.928 116.799 118.700 0.046 0.000 3.479 20 N HA 0.286 5.024 4.740 -0.003 0.000 0.336 20 N C 0.884 176.474 175.510 0.133 0.000 1.623 20 N CA 0.095 53.219 53.050 0.124 0.000 0.759 20 N CB 0.390 38.946 38.487 0.115 0.000 2.016 20 N HN 0.576 nan 8.380 nan 0.000 0.637 21 E N -0.720 119.510 120.200 0.050 0.000 2.418 21 E HA -0.137 4.211 4.350 -0.003 0.000 0.197 21 E C 0.188 176.678 176.600 -0.182 0.000 1.026 21 E CA 1.115 57.465 56.400 -0.085 0.000 0.862 21 E CB -0.388 29.203 29.700 -0.182 0.000 0.799 21 E HN 0.610 nan 8.360 nan 0.000 0.518 22 H N 0.110 119.213 119.070 0.055 0.000 2.460 22 H HA 0.390 4.945 4.556 -0.003 0.000 0.297 22 H C 0.698 176.051 175.328 0.041 0.000 1.023 22 H CA 0.308 56.381 56.048 0.042 0.000 1.321 22 H CB 1.095 30.877 29.762 0.033 0.000 1.455 22 H HN 0.022 nan 8.280 nan 0.000 0.539 23 L N 0.882 122.203 121.223 0.164 0.000 2.434 23 L HA 0.336 4.674 4.340 -0.003 0.000 0.260 23 L C -0.307 176.603 176.870 0.068 0.000 0.983 23 L CA -0.521 54.376 54.840 0.095 0.000 0.820 23 L CB 3.601 45.694 42.059 0.057 0.000 1.361 23 L HN 0.121 nan 8.230 nan 0.000 0.410 27 V N 7.389 127.065 119.914 -0.397 0.000 2.513 27 V HA 0.631 4.749 4.120 -0.003 0.000 0.299 27 V C -0.748 175.113 176.094 -0.388 0.000 1.035 27 V CA -0.277 61.761 62.300 -0.437 0.000 0.889 27 V CB 2.137 33.640 31.823 -0.534 0.000 0.988 27 V HN 0.409 nan 8.190 nan 0.000 0.440 28 V N 8.919 128.594 119.914 -0.397 0.000 2.266 28 V HA 0.325 4.444 4.120 -0.003 0.000 0.271 28 V C -1.768 174.182 176.094 -0.239 0.000 1.032 28 V CA -1.201 60.838 62.300 -0.434 0.000 0.806 28 V CB 0.940 32.314 31.823 -0.748 0.000 1.052 28 V HN 0.789 nan 8.190 nan 0.000 0.449 29 P HA -0.151 nan 4.420 nan 0.000 0.216 29 P C 1.477 178.852 177.300 0.124 0.000 1.153 29 P CA 1.310 64.408 63.100 -0.004 0.000 0.858 29 P CB 0.419 32.141 31.700 0.037 0.000 0.789 30 E N -2.221 118.031 120.200 0.086 0.000 2.265 30 E HA -0.156 4.192 4.350 -0.003 0.000 0.196 30 E C 0.168 177.061 176.600 0.489 0.000 0.996 30 E CA 0.597 57.138 56.400 0.235 0.000 0.832 30 E CB -0.208 29.598 29.700 0.177 0.000 0.756 30 E HN 0.349 nan 8.360 nan 0.000 0.491 31 W N 0.951 122.324 121.300 0.121 0.000 2.220 31 W HA 0.343 5.001 4.660 -0.003 0.000 0.380 31 W C 0.809 177.476 176.519 0.246 0.000 0.682 31 W CA -0.479 56.994 57.345 0.214 0.000 2.400 31 W CB -0.168 29.177 29.460 -0.191 0.000 1.825 31 W HN 0.017 nan 8.180 nan 0.000 0.687 32 G N 1.182 110.274 108.800 0.488 0.000 2.283 32 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.280 32 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.280 32 G C 0.835 175.558 174.900 -0.296 0.000 1.029 32 G CA 0.825 46.138 45.100 0.356 0.000 0.840 32 G HN 0.757 nan 8.290 nan 0.000 0.505 33 S N -1.731 113.715 115.700 -0.423 0.000 3.559 33 S HA -0.293 4.176 4.470 -0.003 0.000 0.369 33 S C 0.629 175.046 174.600 -0.304 0.000 0.987 33 S CA 1.028 58.903 58.200 -0.540 0.000 1.187 33 S CB -1.315 61.165 63.200 -1.200 0.000 0.914 33 S HN 1.347 nan 8.310 nan 0.000 0.480 34 N N 1.299 119.922 118.700 -0.128 0.000 2.430 34 N HA 0.200 4.938 4.740 -0.003 0.000 0.265 34 N C -0.102 175.285 175.510 -0.205 0.000 1.100 34 N CA -0.059 52.958 53.050 -0.055 0.000 0.961 34 N CB 1.201 39.760 38.487 0.118 0.000 1.075 34 N HN 0.221 nan 8.380 nan 0.000 0.478 35 V N 6.289 126.059 119.914 -0.239 0.000 2.364 35 V HA 0.024 4.142 4.120 -0.003 0.000 0.252 35 V C 1.666 177.619 176.094 -0.235 0.000 1.075 35 V CA -0.135 61.967 62.300 -0.331 0.000 1.033 35 V CB 0.026 31.628 31.823 -0.368 0.000 1.116 35 V HN 0.626 nan 8.190 nan 0.000 0.488 36 I N 3.959 124.350 120.570 -0.297 0.000 3.226 36 I HA 0.133 4.301 4.170 -0.003 0.000 0.277 36 I C 1.040 177.046 176.117 -0.185 0.000 1.243 36 I CA 0.936 62.086 61.300 -0.249 0.000 1.459 36 I CB 0.486 38.195 38.000 -0.484 0.000 1.093 36 I HN 0.593 nan 8.210 nan 0.000 0.453 37 S N 0.093 115.669 115.700 -0.207 0.000 2.546 37 S HA 0.642 5.110 4.470 -0.003 0.000 0.272 37 S C -1.634 172.912 174.600 -0.089 0.000 1.140 37 S CA -0.604 57.536 58.200 -0.101 0.000 0.920 37 S CB 1.039 64.189 63.200 -0.083 0.000 1.083 37 S HN 0.030 nan 8.310 nan 0.000 0.476 38 L N 5.427 126.636 121.223 -0.025 0.000 2.491 38 L HA 0.695 5.034 4.340 -0.003 0.000 0.267 38 L C -1.655 175.240 176.870 0.041 0.000 0.971 38 L CA -0.265 54.570 54.840 -0.008 0.000 0.857 38 L CB 1.647 43.702 42.059 -0.007 0.000 1.226 38 L HN 0.509 nan 8.230 nan 0.000 0.408 39 V N 3.394 123.333 119.914 0.041 0.000 2.459 39 V HA 0.369 4.487 4.120 -0.003 0.000 0.295 39 V C -0.500 175.632 176.094 0.063 0.000 1.029 39 V CA -0.679 61.655 62.300 0.057 0.000 0.874 39 V CB 1.884 33.741 31.823 0.056 0.000 0.985 39 V HN 0.776 nan 8.190 nan 0.000 0.438 40 D N 3.571 124.012 120.400 0.068 0.000 2.339 40 D HA 0.174 4.813 4.640 -0.003 0.000 0.256 40 D C 1.008 177.348 176.300 0.066 0.000 1.214 40 D CA 0.051 54.095 54.000 0.075 0.000 0.877 40 D CB 0.982 41.829 40.800 0.078 0.000 1.111 40 D HN 0.464 nan 8.370 nan 0.000 0.478 41 K N 1.574 122.016 120.400 0.069 0.000 2.296 41 K HA -0.066 4.252 4.320 -0.003 0.000 0.200 41 K C 1.855 178.475 176.600 0.032 0.000 1.048 41 K CA 1.221 57.537 56.287 0.049 0.000 0.966 41 K CB 0.107 32.635 32.500 0.046 0.000 0.754 41 K HN 0.597 nan 8.250 nan 0.000 0.466 42 T N -1.160 113.419 114.554 0.042 0.000 2.857 42 T HA -0.122 4.226 4.350 -0.003 0.000 0.266 42 T C 2.105 176.826 174.700 0.034 0.000 1.048 42 T CA 1.652 63.772 62.100 0.033 0.000 1.139 42 T CB -0.465 68.433 68.868 0.051 0.000 0.874 42 T HN 0.245 nan 8.240 nan 0.000 0.455 43 T N -1.650 112.930 114.554 0.044 0.000 3.044 43 T HA 0.179 4.527 4.350 -0.003 0.000 0.250 43 T C 0.986 175.702 174.700 0.028 0.000 1.081 43 T CA 0.335 62.458 62.100 0.038 0.000 1.040 43 T CB -0.566 68.330 68.868 0.047 0.000 0.962 43 T HN 0.363 nan 8.240 nan 0.000 0.506 44 N N 0.397 119.115 118.700 0.030 0.000 2.735 44 N HA -0.144 4.595 4.740 -0.003 0.000 0.248 44 N C -0.914 174.611 175.510 0.026 0.000 1.083 44 N CA 0.471 53.537 53.050 0.027 0.000 0.703 44 N CB -1.932 36.565 38.487 0.017 0.000 1.005 44 N HN 0.454 nan 8.380 nan 0.000 0.550 45 V N 1.241 121.173 119.914 0.029 0.000 2.407 45 V HA 0.288 4.406 4.120 -0.003 0.000 0.278 45 V C 0.710 176.828 176.094 0.040 0.000 1.037 45 V CA -0.545 61.767 62.300 0.020 0.000 0.900 45 V CB 1.576 33.400 31.823 0.002 0.000 0.983 45 V HN 0.334 nan 8.190 nan 0.000 0.459 46 Q N 3.774 123.600 119.800 0.042 0.000 2.297 46 Q HA 0.267 4.605 4.340 -0.003 0.000 0.267 46 Q C 0.198 176.253 176.000 0.093 0.000 1.006 46 Q CA 0.518 56.360 55.803 0.066 0.000 0.896 46 Q CB 1.002 29.781 28.738 0.068 0.000 1.186 46 Q HN 0.691 nan 8.270 nan 0.000 0.392 47 L N 3.179 124.484 121.223 0.138 0.000 2.408 47 L HA 0.229 4.567 4.340 -0.003 0.000 0.215 47 L C 0.208 177.272 176.870 0.324 0.000 1.081 47 L CA 0.064 55.051 54.840 0.245 0.000 0.840 47 L CB 0.005 42.228 42.059 0.273 0.000 1.002 47 L HN 0.497 nan 8.230 nan 0.000 0.468 48 L N -0.080 121.255 121.223 0.186 0.000 2.344 48 L HA 0.386 4.724 4.340 -0.003 0.000 0.272 48 L C 0.406 177.354 176.870 0.131 0.000 1.035 48 L CA -0.594 54.312 54.840 0.110 0.000 0.807 48 L CB 1.503 43.560 42.059 -0.004 0.000 1.237 48 L HN 0.020 nan 8.230 nan 0.000 0.442 49 R N 2.235 122.809 120.500 0.124 0.000 2.296 49 R HA 0.142 4.480 4.340 -0.003 0.000 0.323 49 R C -0.630 175.830 176.300 0.267 0.000 1.067 49 R CA -0.135 56.070 56.100 0.176 0.000 0.946 49 R CB 0.377 30.729 30.300 0.086 0.000 0.991 49 R HN 0.598 nan 8.270 nan 0.000 0.448 50 E N 5.527 125.874 120.200 0.246 0.000 2.248 50 E HA 0.302 4.650 4.350 -0.003 0.000 0.272 50 E C -2.189 174.471 176.600 0.099 0.000 1.008 50 E CA -2.071 54.455 56.400 0.210 0.000 0.856 50 E CB 1.354 31.165 29.700 0.185 0.000 1.120 50 E HN 0.506 nan 8.360 nan 0.000 0.397 51 P HA 0.001 nan 4.420 nan 0.000 0.275 51 P C 0.073 177.268 177.300 -0.176 0.000 1.228 51 P CA 0.104 62.816 63.100 -0.647 0.000 0.786 51 P CB 1.197 32.441 31.700 -0.760 0.000 0.927 52 E N 1.488 121.624 120.200 -0.106 0.000 2.072 52 E HA -0.078 4.270 4.350 -0.003 0.000 0.191 52 E C 0.250 176.821 176.600 -0.049 0.000 0.985 52 E CA 1.143 57.523 56.400 -0.033 0.000 0.801 52 E CB 0.226 29.932 29.700 0.011 0.000 0.750 52 E HN 0.673 nan 8.360 nan 0.000 0.452 53 T N -4.656 109.865 114.554 -0.055 0.000 2.864 53 T HA 0.619 4.968 4.350 -0.003 0.000 0.299 53 T C 0.745 175.444 174.700 -0.002 0.000 1.166 53 T CA -0.381 61.709 62.100 -0.016 0.000 1.007 53 T CB 1.499 70.373 68.868 0.010 0.000 1.219 53 T HN -0.030 nan 8.240 nan 0.000 0.506 54 A N 0.456 123.327 122.820 0.086 0.000 1.908 54 A HA -0.105 4.213 4.320 -0.003 0.000 0.218 54 A C 2.144 179.740 177.584 0.020 0.000 1.181 54 A CA 2.215 54.317 52.037 0.109 0.000 0.627 54 A CB -1.198 18.011 19.000 0.347 0.000 0.818 54 A HN 1.039 nan 8.150 nan 0.000 0.445 55 E N -0.443 119.824 120.200 0.111 0.000 2.070 55 E HA -0.221 4.127 4.350 -0.003 0.000 0.197 55 E C 2.205 178.830 176.600 0.042 0.000 1.004 55 E CA 1.493 57.965 56.400 0.121 0.000 0.805 55 E CB -0.228 29.527 29.700 0.092 0.000 0.744 55 E HN 0.544 nan 8.360 nan 0.000 0.451 56 S N -0.722 114.974 115.700 -0.007 0.000 2.382 56 S HA -0.170 4.298 4.470 -0.003 0.000 0.228 56 S C 1.618 176.172 174.600 -0.076 0.000 1.027 56 S CA 1.142 59.334 58.200 -0.012 0.000 0.991 56 S CB -0.509 62.683 63.200 -0.013 0.000 0.823 56 S HN 0.464 nan 8.310 nan 0.000 0.469 57 F N 2.637 122.343 119.950 -0.406 0.000 2.069 57 F HA -0.155 4.371 4.527 -0.003 0.000 0.298 57 F C 2.369 177.908 175.800 -0.436 0.000 1.113 57 F CA 2.255 59.921 58.000 -0.557 0.000 1.214 57 F CB -0.739 37.627 39.000 -1.055 0.000 0.978 57 F HN 0.347 nan 8.300 nan 0.000 0.474 58 H N -0.760 118.131 119.070 -0.298 0.000 2.456 58 H HA -0.146 4.408 4.556 -0.003 0.000 0.296 58 H C 1.799 176.996 175.328 -0.218 0.000 1.079 58 H CA 1.606 57.526 56.048 -0.214 0.000 1.322 58 H CB -0.705 29.086 29.762 0.047 0.000 1.388 58 H HN 0.380 nan 8.280 nan 0.000 0.538 59 D N 0.786 121.151 120.400 -0.059 0.000 2.117 59 D HA -0.094 4.544 4.640 -0.003 0.000 0.198 59 D C 0.598 176.816 176.300 -0.136 0.000 0.982 59 D CA 1.548 55.519 54.000 -0.048 0.000 0.828 59 D CB 0.214 41.014 40.800 0.001 0.000 0.967 59 D HN 0.397 nan 8.370 nan 0.000 0.464 60 T N -2.724 111.697 114.554 -0.222 0.000 3.418 60 T HA 0.347 4.695 4.350 -0.003 0.000 0.315 60 T C -2.311 172.088 174.700 -0.503 0.000 1.447 60 T CA -1.240 60.681 62.100 -0.298 0.000 1.641 60 T CB 1.600 70.335 68.868 -0.222 0.000 0.904 60 T HN -0.108 nan 8.240 nan 0.000 0.640 61 P HA 0.025 nan 4.420 nan 0.000 0.242 61 P C 1.174 178.119 177.300 -0.591 0.000 1.197 61 P CA 0.525 62.966 63.100 -1.098 0.000 0.765 61 P CB -0.142 30.844 31.700 -1.190 0.000 0.936 62 T N -3.993 110.174 114.554 -0.644 0.000 3.122 62 T HA 0.250 4.598 4.350 -0.003 0.000 0.250 62 T C 1.085 175.292 174.700 -0.822 0.000 1.067 62 T CA -0.031 61.624 62.100 -0.741 0.000 0.966 62 T CB -0.543 67.733 68.868 -0.987 0.000 1.002 62 T HN 0.041 nan 8.240 nan 0.000 0.542 63 L N 0.266 121.094 121.223 -0.658 0.000 3.168 63 L HA 0.484 4.822 4.340 -0.003 0.000 0.277 63 L C -1.047 175.278 176.870 -0.909 0.000 1.245 63 L CA -0.582 53.800 54.840 -0.764 0.000 1.035 63 L CB 0.363 41.962 42.059 -0.767 0.000 1.399 63 L HN 0.241 nan 8.230 nan 0.000 0.580 64 Y N -0.867 119.323 120.300 -0.182 0.000 2.524 64 Y HA 0.659 5.207 4.550 -0.003 0.000 0.347 64 Y C 1.000 176.905 175.900 0.007 0.000 1.005 64 Y CA -0.315 57.760 58.100 -0.042 0.000 1.025 64 Y CB 1.554 40.094 38.460 0.134 0.000 1.275 64 Y HN 0.111 nan 8.280 nan 0.000 0.460 65 G N 2.051 110.931 108.800 0.134 0.000 2.583 65 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.292 65 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.292 65 G C -0.499 174.374 174.900 -0.046 0.000 1.203 65 G CA 0.254 45.368 45.100 0.023 0.000 0.987 65 G HN 0.697 nan 8.290 nan 0.000 0.554 66 I N 2.104 122.661 120.570 -0.021 0.000 2.668 66 I HA 0.310 4.478 4.170 -0.003 0.000 0.276 66 I C -2.593 173.601 176.117 0.129 0.000 1.139 66 I CA -1.597 59.708 61.300 0.008 0.000 1.133 66 I CB 1.954 39.908 38.000 -0.077 0.000 1.327 66 I HN 0.088 nan 8.210 nan 0.000 0.520 67 P HA 0.287 nan 4.420 nan 0.000 0.275 67 P C -0.363 177.095 177.300 0.263 0.000 1.228 67 P CA -0.038 63.174 63.100 0.188 0.000 0.786 67 P CB 0.968 32.691 31.700 0.037 0.000 0.927 68 I N 3.351 124.095 120.570 0.290 0.000 2.321 68 I HA 0.259 4.427 4.170 -0.003 0.000 0.291 68 I C -0.053 176.223 176.117 0.265 0.000 0.998 68 I CA -0.441 61.029 61.300 0.284 0.000 1.227 68 I CB 0.560 38.751 38.000 0.320 0.000 1.368 68 I HN 0.043 nan 8.210 nan 0.000 0.466 69 L N 7.340 128.621 121.223 0.096 0.000 2.313 69 L HA 0.424 4.763 4.340 -0.003 0.000 0.273 69 L C -0.889 175.998 176.870 0.029 0.000 1.028 69 L CA -0.292 54.586 54.840 0.063 0.000 0.871 69 L CB 0.632 42.628 42.059 -0.105 0.000 1.242 69 L HN 0.494 nan 8.230 nan 0.000 0.434 70 F N 6.379 126.298 119.950 -0.053 0.000 2.532 70 F HA 0.572 5.097 4.527 -0.003 0.000 0.365 70 F C -2.433 173.213 175.800 -0.257 0.000 1.112 70 F CA -2.023 55.895 58.000 -0.138 0.000 1.082 70 F CB 1.534 40.529 39.000 -0.009 0.000 1.319 70 F HN 0.197 nan 8.300 nan 0.000 0.457 71 P HA 0.364 nan 4.420 nan 0.000 0.278 71 P C -2.991 174.070 177.300 -0.398 0.000 1.266 71 P CA -2.039 60.609 63.100 -0.752 0.000 0.807 71 P CB 0.786 31.974 31.700 -0.854 0.000 1.094 72 P HA 0.101 nan 4.420 nan 0.000 0.288 72 P C 0.217 177.361 177.300 -0.260 0.000 1.267 72 P CA 0.200 63.012 63.100 -0.481 0.000 0.815 72 P CB 0.565 31.548 31.700 -1.195 0.000 0.989 73 N N 1.692 120.380 118.700 -0.020 0.000 2.126 73 N HA -0.187 4.551 4.740 -0.003 0.000 0.153 73 N C -0.391 175.004 175.510 -0.191 0.000 0.867 73 N CA 0.561 53.504 53.050 -0.178 0.000 0.900 73 N CB -0.578 37.954 38.487 0.075 0.000 0.957 73 N HN 0.492 nan 8.380 nan 0.000 0.636 74 R N 0.600 121.019 120.500 -0.135 0.000 2.457 74 R HA 0.661 5.000 4.340 -0.003 0.000 0.284 74 R C -0.340 175.929 176.300 -0.051 0.000 1.024 74 R CA -0.322 55.714 56.100 -0.108 0.000 1.025 74 R CB 0.714 30.946 30.300 -0.113 0.000 1.063 74 R HN 0.392 nan 8.270 nan 0.000 0.493 75 I N 1.739 122.320 120.570 0.017 0.000 2.410 75 I HA 0.132 4.300 4.170 -0.003 0.000 0.286 75 I C 0.004 176.124 176.117 0.004 0.000 1.009 75 I CA -0.685 60.600 61.300 -0.025 0.000 1.111 75 I CB 2.023 40.011 38.000 -0.021 0.000 1.262 75 I HN 0.695 nan 8.210 nan 0.000 0.443 76 S N 4.473 120.155 115.700 -0.030 0.000 2.544 76 S HA 0.033 4.501 4.470 -0.003 0.000 0.290 76 S C 0.441 175.061 174.600 0.033 0.000 1.276 76 S CA -0.319 57.884 58.200 0.004 0.000 1.075 76 S CB 0.400 63.598 63.200 -0.003 0.000 0.849 76 S HN 0.800 nan 8.310 nan 0.000 0.494 77 D N 1.829 122.240 120.400 0.019 0.000 3.077 77 D HA -0.216 4.422 4.640 -0.003 0.000 0.217 77 D C 1.026 177.304 176.300 -0.037 0.000 1.162 77 D CA 1.401 55.372 54.000 -0.047 0.000 0.943 77 D CB -1.759 39.122 40.800 0.135 0.000 1.122 77 D HN 1.525 nan 8.370 nan 0.000 0.413 78 G N -0.543 108.278 108.800 0.035 0.000 2.180 78 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.263 78 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.263 78 G C 0.353 175.312 174.900 0.099 0.000 0.989 78 G CA 1.231 46.412 45.100 0.134 0.000 0.692 78 G HN 0.566 nan 8.290 nan 0.000 0.526 79 T N 0.125 114.727 114.554 0.081 0.000 2.841 79 T HA 0.715 5.063 4.350 -0.003 0.000 0.283 79 T C -0.512 174.223 174.700 0.058 0.000 1.000 79 T CA 0.158 62.265 62.100 0.013 0.000 0.977 79 T CB 1.854 70.773 68.868 0.085 0.000 0.979 79 T HN 1.077 nan 8.240 nan 0.000 0.446 80 F N -0.890 118.964 119.950 -0.160 0.000 2.713 80 F HA 0.820 5.345 4.527 -0.003 0.000 0.311 80 F C -0.791 175.002 175.800 -0.011 0.000 1.141 80 F CA -1.196 56.731 58.000 -0.121 0.000 0.939 80 F CB 1.278 40.153 39.000 -0.209 0.000 1.325 80 F HN 0.438 nan 8.300 nan 0.000 0.453 81 S N 1.565 117.385 115.700 0.200 0.000 2.454 81 S HA 0.750 5.218 4.470 -0.003 0.000 0.306 81 S C -1.780 173.059 174.600 0.398 0.000 1.100 81 S CA -0.408 57.902 58.200 0.183 0.000 1.087 81 S CB 0.707 63.959 63.200 0.087 0.000 1.019 81 S HN 0.731 nan 8.310 nan 0.000 0.480 82 F N 5.164 125.282 119.950 0.281 0.000 2.539 82 F HA 0.540 5.065 4.527 -0.003 0.000 0.328 82 F C 0.511 176.439 175.800 0.213 0.000 1.148 82 F CA -0.665 57.497 58.000 0.270 0.000 0.940 82 F CB 0.886 40.104 39.000 0.364 0.000 1.194 82 F HN 0.844 nan 8.300 nan 0.000 0.438 83 R N 4.178 124.369 120.500 -0.514 0.000 3.516 83 R HA -0.214 4.124 4.340 -0.003 0.000 0.271 83 R C 1.051 177.265 176.300 -0.144 0.000 1.098 83 R CA 0.991 56.838 56.100 -0.422 0.000 0.732 83 R CB -1.827 28.096 30.300 -0.629 0.000 1.152 83 R HN 1.547 nan 8.270 nan 0.000 0.455 84 G N -0.225 108.540 108.800 -0.057 0.000 2.199 84 G HA2 -0.398 3.560 3.960 -0.003 0.000 0.254 84 G HA3 -0.398 3.560 3.960 -0.003 0.000 0.254 84 G C 0.150 175.052 174.900 0.002 0.000 0.982 84 G CA 0.434 45.522 45.100 -0.020 0.000 0.632 84 G HN 0.477 nan 8.290 nan 0.000 0.529 85 R N 1.185 121.715 120.500 0.050 0.000 2.297 85 R HA 0.529 4.867 4.340 -0.003 0.000 0.308 85 R C -0.410 175.874 176.300 -0.027 0.000 1.029 85 R CA 0.022 56.123 56.100 0.002 0.000 0.929 85 R CB 0.472 30.791 30.300 0.031 0.000 1.046 85 R HN 0.101 nan 8.270 nan 0.000 0.461 86 T N 4.668 119.113 114.554 -0.181 0.000 2.780 86 T HA 0.239 4.588 4.350 -0.003 0.000 0.294 86 T C -1.012 173.367 174.700 -0.535 0.000 0.949 86 T CA 0.078 62.000 62.100 -0.297 0.000 1.074 86 T CB 0.223 68.927 68.868 -0.272 0.000 0.910 86 T HN 0.338 nan 8.240 nan 0.000 0.501 87 Y N 2.005 121.848 120.300 -0.761 0.000 2.409 87 Y HA 0.387 4.935 4.550 -0.003 0.000 0.339 87 Y C 0.729 176.146 175.900 -0.805 0.000 1.033 87 Y CA -0.930 56.716 58.100 -0.756 0.000 1.094 87 Y CB 1.249 38.989 38.460 -1.201 0.000 1.210 87 Y HN 0.583 nan 8.280 nan 0.000 0.456 88 H N 3.877 122.972 119.070 0.041 0.000 2.646 88 H HA 0.318 4.872 4.556 -0.003 0.000 0.328 88 H C -1.185 174.381 175.328 0.398 0.000 0.998 88 H CA -0.748 55.367 56.048 0.112 0.000 1.225 88 H CB 0.782 30.587 29.762 0.071 0.000 1.457 88 H HN 0.413 nan 8.280 nan 0.000 0.505 89 F N 1.090 121.151 119.950 0.185 0.000 2.432 89 F HA 0.168 4.693 4.527 -0.003 0.000 0.329 89 F C 0.927 176.829 175.800 0.171 0.000 1.076 89 F CA -1.165 56.909 58.000 0.123 0.000 1.018 89 F CB 0.803 39.664 39.000 -0.232 0.000 1.201 89 F HN 0.360 nan 8.300 nan 0.000 0.489 90 D N 1.374 122.026 120.400 0.420 0.000 2.423 90 D HA 0.136 4.774 4.640 -0.003 0.000 0.238 90 D C 0.244 176.753 176.300 0.348 0.000 1.142 90 D CA 0.430 54.639 54.000 0.347 0.000 0.884 90 D CB 0.753 41.765 40.800 0.353 0.000 1.199 90 D HN 0.254 nan 8.370 nan 0.000 0.438 91 I N 3.180 123.862 120.570 0.187 0.000 2.268 91 I HA 0.020 4.189 4.170 -0.003 0.000 0.290 91 I C 1.351 177.516 176.117 0.080 0.000 1.125 91 I CA -0.375 60.978 61.300 0.087 0.000 1.236 91 I CB 0.074 38.030 38.000 -0.072 0.000 1.469 91 I HN 0.282 nan 8.210 nan 0.000 0.512 92 N N 4.621 123.366 118.700 0.074 0.000 2.392 92 N HA -0.090 4.649 4.740 -0.003 0.000 0.177 92 N C 0.571 176.085 175.510 0.006 0.000 1.066 92 N CA 0.237 53.316 53.050 0.048 0.000 0.895 92 N CB 0.332 38.853 38.487 0.056 0.000 0.988 92 N HN 0.556 nan 8.380 nan 0.000 0.457 93 E N 1.258 121.442 120.200 -0.027 0.000 1.936 93 E HA 0.125 4.474 4.350 -0.003 0.000 0.267 93 E C 0.199 176.808 176.600 0.015 0.000 1.076 93 E CA -0.255 56.129 56.400 -0.027 0.000 0.870 93 E CB 0.533 30.192 29.700 -0.069 0.000 1.093 93 E HN 0.153 nan 8.360 nan 0.000 0.411 94 K N 2.244 122.665 120.400 0.035 0.000 2.062 94 K HA -0.131 4.187 4.320 -0.003 0.000 0.205 94 K C 1.391 178.042 176.600 0.085 0.000 1.051 94 K CA 1.494 57.824 56.287 0.071 0.000 0.941 94 K CB 0.098 32.637 32.500 0.064 0.000 0.719 94 K HN 0.488 nan 8.250 nan 0.000 0.440 95 D N 1.340 121.772 120.400 0.054 0.000 2.144 95 D HA -0.194 4.445 4.640 -0.003 0.000 0.199 95 D C 1.137 177.473 176.300 0.060 0.000 0.984 95 D CA 1.448 55.478 54.000 0.050 0.000 0.834 95 D CB -0.226 40.593 40.800 0.033 0.000 0.955 95 D HN 0.106 nan 8.370 nan 0.000 0.465 96 K N -1.556 118.881 120.400 0.061 0.000 2.374 96 K HA 0.049 4.368 4.320 -0.003 0.000 0.196 96 K C -0.324 176.357 176.600 0.134 0.000 1.023 96 K CA -0.101 56.227 56.287 0.068 0.000 1.103 96 K CB -0.098 32.419 32.500 0.028 0.000 0.848 96 K HN 0.146 nan 8.250 nan 0.000 0.528 97 H N 0.983 120.063 119.070 0.016 0.000 2.748 97 H HA -0.155 4.399 4.556 -0.003 0.000 0.322 97 H C -1.247 174.105 175.328 0.040 0.000 1.208 97 H CA 0.305 56.372 56.048 0.032 0.000 1.151 97 H CB -1.282 28.498 29.762 0.031 0.000 1.505 97 H HN 0.202 nan 8.280 nan 0.000 0.429 98 N N 0.395 119.082 118.700 -0.022 0.000 2.265 98 N HA 0.201 4.939 4.740 -0.003 0.000 0.300 98 N C -0.544 174.962 175.510 -0.005 0.000 1.148 98 N CA -0.750 52.283 53.050 -0.028 0.000 0.772 98 N CB 1.159 39.626 38.487 -0.035 0.000 1.434 98 N HN 0.441 nan 8.380 nan 0.000 0.481 99 H N 0.573 119.632 119.070 -0.018 0.000 2.652 99 H HA 0.495 5.049 4.556 -0.003 0.000 0.349 99 H C -1.012 174.300 175.328 -0.027 0.000 1.099 99 H CA -0.061 56.010 56.048 0.037 0.000 1.417 99 H CB 0.605 30.457 29.762 0.150 0.000 1.457 99 H HN 0.344 nan 8.280 nan 0.000 0.568 100 L N 5.711 126.453 121.223 -0.801 0.000 2.441 100 L HA 0.285 4.623 4.340 -0.003 0.000 0.270 100 L C -0.944 175.611 176.870 -0.526 0.000 0.973 100 L CA -0.230 54.255 54.840 -0.591 0.000 0.842 100 L CB 0.853 42.651 42.059 -0.436 0.000 1.239 100 L HN 0.997 nan 8.230 nan 0.000 0.406 101 H N 2.691 121.606 119.070 -0.258 0.000 3.257 101 H HA -0.120 4.435 4.556 -0.003 0.000 0.222 101 H C 0.834 176.220 175.328 0.095 0.000 1.143 101 H CA 1.197 57.190 56.048 -0.092 0.000 1.152 101 H CB -1.481 28.178 29.762 -0.171 0.000 1.188 101 H HN 1.367 nan 8.280 nan 0.000 0.315 102 G N -0.550 108.329 108.800 0.132 0.000 2.553 102 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.242 102 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.242 102 G C 0.493 175.322 174.900 -0.117 0.000 1.277 102 G CA 0.310 45.344 45.100 -0.110 0.000 0.910 102 G HN 0.184 nan 8.290 nan 0.000 0.576 103 F N -0.046 119.981 119.950 0.128 0.000 2.720 103 F HA 0.453 4.978 4.527 -0.003 0.000 0.301 103 F C 2.229 177.989 175.800 -0.067 0.000 1.103 103 F CA 0.424 58.417 58.000 -0.012 0.000 1.291 103 F CB 0.252 39.219 39.000 -0.055 0.000 1.086 103 F HN 0.223 nan 8.300 nan 0.000 0.592 104 L N -1.084 120.245 121.223 0.177 0.000 2.817 104 L HA 0.063 4.402 4.340 -0.003 0.000 0.248 104 L C 1.609 178.705 176.870 0.378 0.000 1.133 104 L CA 0.101 55.102 54.840 0.270 0.000 0.935 104 L CB -0.410 41.887 42.059 0.397 0.000 1.266 104 L HN 0.166 nan 8.230 nan 0.000 0.535 105 Y N -2.157 118.365 120.300 0.369 0.000 2.583 105 Y HA 0.021 4.569 4.550 -0.003 0.000 0.293 105 Y C 1.567 177.706 175.900 0.399 0.000 1.157 105 Y CA 0.613 58.903 58.100 0.317 0.000 1.315 105 Y CB -0.813 37.735 38.460 0.146 0.000 1.021 105 Y HN 0.154 nan 8.280 nan 0.000 0.536 106 H N -0.020 119.045 119.070 -0.009 0.000 2.750 106 H HA 0.284 4.838 4.556 -0.003 0.000 0.239 106 H C -0.542 174.879 175.328 0.156 0.000 1.210 106 H CA -0.375 55.761 56.048 0.146 0.000 0.936 106 H CB 0.547 30.337 29.762 0.047 0.000 2.074 106 H HN 0.164 nan 8.280 nan 0.000 0.622 107 E N 1.075 121.450 120.200 0.292 0.000 2.281 107 E HA 0.193 4.542 4.350 -0.003 0.000 0.262 107 E C -0.646 176.169 176.600 0.357 0.000 0.933 107 E CA -0.874 55.651 56.400 0.209 0.000 0.809 107 E CB 2.527 32.284 29.700 0.096 0.000 1.242 107 E HN 0.191 nan 8.360 nan 0.000 0.418 108 K N 1.647 122.190 120.400 0.239 0.000 2.316 108 K HA 0.172 4.491 4.320 -0.003 0.000 0.289 108 K C -1.022 175.752 176.600 0.290 0.000 1.070 108 K CA -0.341 56.112 56.287 0.277 0.000 0.928 108 K CB 0.400 32.995 32.500 0.159 0.000 1.039 108 K HN 0.226 nan 8.250 nan 0.000 0.480 109 W N 2.652 123.997 121.300 0.075 0.000 2.448 109 W HA 0.316 4.974 4.660 -0.003 0.000 0.339 109 W C 0.227 176.770 176.519 0.040 0.000 1.124 109 W CA -0.706 56.673 57.345 0.056 0.000 1.262 109 W CB 0.551 30.056 29.460 0.075 0.000 1.251 109 W HN 0.472 nan 8.180 nan 0.000 0.597 110 N N 0.717 119.568 118.700 0.252 0.000 2.498 110 N HA 0.303 5.041 4.740 -0.003 0.000 0.287 110 N C -0.947 174.660 175.510 0.162 0.000 1.097 110 N CA -0.502 52.639 53.050 0.152 0.000 0.973 110 N CB 1.452 39.990 38.487 0.086 0.000 1.153 110 N HN 0.029 nan 8.380 nan 0.000 0.472 111 V N 2.059 122.038 119.914 0.107 0.000 2.461 111 V HA 0.102 4.220 4.120 -0.003 0.000 0.275 111 V C 1.447 177.583 176.094 0.070 0.000 1.047 111 V CA -0.301 62.052 62.300 0.088 0.000 0.955 111 V CB 1.141 32.996 31.823 0.052 0.000 0.988 111 V HN 0.625 nan 8.190 nan 0.000 0.471 112 V N 1.498 121.455 119.914 0.072 0.000 3.612 112 V HA 0.412 4.531 4.120 -0.003 0.000 0.268 112 V C 0.518 176.636 176.094 0.039 0.000 1.365 112 V CA 0.345 62.676 62.300 0.052 0.000 1.044 112 V CB 0.590 32.445 31.823 0.053 0.000 0.820 112 V HN 0.756 nan 8.190 nan 0.000 0.444 113 T N 2.093 116.672 114.554 0.042 0.000 3.032 113 T HA 0.630 4.978 4.350 -0.003 0.000 0.312 113 T C -0.598 174.118 174.700 0.026 0.000 1.078 113 T CA 0.224 62.341 62.100 0.029 0.000 1.028 113 T CB 1.834 70.717 68.868 0.025 0.000 1.091 113 T HN 0.553 nan 8.240 nan 0.000 0.457 114 T N 0.605 115.168 114.554 0.016 0.000 3.078 114 T HA 0.694 5.042 4.350 -0.003 0.000 0.328 114 T C -0.867 173.834 174.700 0.003 0.000 0.987 114 T CA -1.077 61.026 62.100 0.006 0.000 1.049 114 T CB 0.596 69.465 68.868 0.003 0.000 1.011 114 T HN 0.823 nan 8.240 nan 0.000 0.463 115 K N 2.080 122.479 120.400 -0.001 0.000 2.536 115 K HA 0.621 4.939 4.320 -0.003 0.000 0.269 115 K C -1.560 175.037 176.600 -0.005 0.000 0.965 115 K CA -1.071 55.216 56.287 -0.000 0.000 0.860 115 K CB 2.134 34.635 32.500 0.002 0.000 1.423 115 K HN 0.471 nan 8.250 nan 0.000 0.438 116 Q N 1.308 121.108 119.800 -0.000 0.000 2.330 116 Q HA 0.410 4.748 4.340 -0.003 0.000 0.269 116 Q C -0.969 175.034 176.000 0.004 0.000 1.022 116 Q CA -0.869 54.935 55.803 0.001 0.000 0.796 116 Q CB 2.443 31.186 28.738 0.009 0.000 1.271 116 Q HN 0.909 nan 8.270 nan 0.000 0.450 117 T N -2.805 111.751 114.554 0.002 0.000 2.696 117 T HA 0.249 4.597 4.350 -0.003 0.000 0.291 117 T C 0.066 174.769 174.700 0.004 0.000 1.095 117 T CA -0.653 61.448 62.100 0.002 0.000 1.026 117 T CB 0.995 69.861 68.868 -0.004 0.000 1.390 117 T HN 0.268 nan 8.240 nan 0.000 0.513 118 D N 0.075 120.476 120.400 0.003 0.000 2.263 118 D HA -0.052 4.586 4.640 -0.003 0.000 0.208 118 D C 1.567 177.866 176.300 -0.001 0.000 0.971 118 D CA 1.018 55.021 54.000 0.005 0.000 0.867 118 D CB -0.028 40.774 40.800 0.004 0.000 0.929 118 D HN 0.788 nan 8.370 nan 0.000 0.492 119 E N 0.037 120.229 120.200 -0.014 0.000 2.347 119 E HA 0.087 4.435 4.350 -0.003 0.000 0.196 119 E C 0.812 177.398 176.600 -0.023 0.000 1.008 119 E CA 0.553 56.932 56.400 -0.035 0.000 0.852 119 E CB 0.260 29.929 29.700 -0.052 0.000 0.783 119 E HN 0.233 nan 8.360 nan 0.000 0.505 120 G N -0.855 107.944 108.800 -0.001 0.000 2.316 120 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.349 120 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.349 120 G C -1.157 173.745 174.900 0.003 0.000 1.274 120 G CA -0.430 44.679 45.100 0.016 0.000 1.018 120 G HN 0.053 nan 8.290 nan 0.000 0.486 121 V N 0.825 120.738 119.914 -0.002 0.000 2.432 121 V HA 0.604 4.722 4.120 -0.003 0.000 0.275 121 V C 0.476 176.557 176.094 -0.021 0.000 1.043 121 V CA -0.109 62.172 62.300 -0.032 0.000 0.925 121 V CB 0.915 32.687 31.823 -0.084 0.000 0.985 121 V HN 0.587 nan 8.190 nan 0.000 0.466 122 I N 5.426 125.985 120.570 -0.018 0.000 2.447 122 I HA 0.531 4.699 4.170 -0.003 0.000 0.287 122 I C -0.790 175.335 176.117 0.013 0.000 1.023 122 I CA -0.671 60.629 61.300 0.001 0.000 1.083 122 I CB 2.130 40.126 38.000 -0.007 0.000 1.245 122 I HN 0.264 nan 8.210 nan 0.000 0.434 123 V N 5.764 125.712 119.914 0.057 0.000 2.531 123 V HA 0.439 4.557 4.120 -0.003 0.000 0.301 123 V C -0.393 175.789 176.094 0.146 0.000 1.034 123 V CA -0.633 61.718 62.300 0.085 0.000 0.865 123 V CB 1.995 33.858 31.823 0.066 0.000 0.995 123 V HN 0.683 nan 8.190 nan 0.000 0.424 124 E N 2.260 122.520 120.200 0.101 0.000 2.238 124 E HA 0.698 5.046 4.350 -0.003 0.000 0.267 124 E C -0.709 175.969 176.600 0.129 0.000 0.887 124 E CA -0.664 55.788 56.400 0.086 0.000 0.769 124 E CB 2.660 32.386 29.700 0.043 0.000 1.187 124 E HN 0.818 nan 8.360 nan 0.000 0.416 125 T N -0.601 114.055 114.554 0.170 0.000 2.916 125 T HA 0.654 5.002 4.350 -0.003 0.000 0.292 125 T C -0.534 174.389 174.700 0.372 0.000 1.055 125 T CA -0.898 61.359 62.100 0.261 0.000 1.009 125 T CB 2.319 71.357 68.868 0.283 0.000 1.118 125 T HN 0.507 nan 8.240 nan 0.000 0.497 126 E N 0.443 120.894 120.200 0.417 0.000 2.372 126 E HA 0.643 4.991 4.350 -0.003 0.000 0.279 126 E C -1.994 174.597 176.600 -0.016 0.000 0.946 126 E CA -0.920 55.618 56.400 0.229 0.000 0.769 126 E CB 2.656 32.406 29.700 0.083 0.000 1.230 126 E HN 0.769 nan 8.360 nan 0.000 0.442 127 I N 2.548 122.849 120.570 -0.448 0.000 2.619 127 I HA 0.334 4.502 4.170 -0.003 0.000 0.292 127 I C -1.775 174.084 176.117 -0.431 0.000 1.100 127 I CA -0.615 60.317 61.300 -0.613 0.000 1.043 127 I CB 1.748 38.960 38.000 -1.313 0.000 1.239 127 I HN 0.478 nan 8.210 nan 0.000 0.420 128 D N 6.973 127.214 120.400 -0.264 0.000 2.392 128 D HA 0.223 4.862 4.640 -0.003 0.000 0.228 128 D C 0.536 176.736 176.300 -0.167 0.000 1.074 128 D CA -0.347 53.567 54.000 -0.142 0.000 0.838 128 D CB 1.680 42.460 40.800 -0.033 0.000 1.067 128 D HN 0.437 nan 8.370 nan 0.000 0.511 129 L N 3.125 124.252 121.223 -0.161 0.000 2.362 129 L HA -0.116 4.222 4.340 -0.003 0.000 0.219 129 L C 2.500 179.269 176.870 -0.169 0.000 1.134 129 L CA 1.037 55.773 54.840 -0.174 0.000 0.807 129 L CB -0.708 41.269 42.059 -0.137 0.000 0.927 129 L HN 0.473 nan 8.230 nan 0.000 0.447 130 S N -1.164 114.426 115.700 -0.183 0.000 2.474 130 S HA -0.137 4.331 4.470 -0.003 0.000 0.235 130 S C 1.483 175.950 174.600 -0.222 0.000 0.997 130 S CA 0.766 58.795 58.200 -0.286 0.000 0.949 130 S CB -0.383 62.434 63.200 -0.638 0.000 0.766 130 S HN 0.596 nan 8.310 nan 0.000 0.517 131 E N 0.483 120.578 120.200 -0.174 0.000 2.479 131 E HA 0.250 4.599 4.350 -0.003 0.000 0.193 131 E C -0.457 176.074 176.600 -0.114 0.000 1.049 131 E CA -0.005 56.316 56.400 -0.130 0.000 0.870 131 E CB 0.095 29.731 29.700 -0.107 0.000 0.944 131 E HN 0.543 nan 8.360 nan 0.000 0.492 132 L N 1.643 122.787 121.223 -0.133 0.000 2.335 132 L HA 0.247 4.586 4.340 -0.003 0.000 0.268 132 L C -1.986 174.819 176.870 -0.109 0.000 1.037 132 L CA -1.770 53.002 54.840 -0.114 0.000 0.895 132 L CB 1.219 43.193 42.059 -0.142 0.000 1.266 132 L HN -0.165 nan 8.230 nan 0.000 0.439 133 P HA -0.164 nan 4.420 nan 0.000 0.218 133 P C 1.273 178.549 177.300 -0.040 0.000 1.149 133 P CA 1.179 64.243 63.100 -0.060 0.000 0.817 133 P CB 0.259 31.942 31.700 -0.029 0.000 0.785 134 H N -0.643 118.371 119.070 -0.094 0.000 2.428 134 H HA -0.033 4.521 4.556 -0.003 0.000 0.296 134 H C 1.629 176.875 175.328 -0.137 0.000 1.062 134 H CA 0.977 56.978 56.048 -0.080 0.000 1.350 134 H CB -0.706 29.031 29.762 -0.042 0.000 1.403 134 H HN -0.200 nan 8.280 nan 0.000 0.533 135 V N 0.406 120.168 119.914 -0.253 0.000 2.343 135 V HA -0.235 3.884 4.120 -0.003 0.000 0.247 135 V C 2.318 178.130 176.094 -0.470 0.000 1.051 135 V CA 1.767 63.743 62.300 -0.539 0.000 1.036 135 V CB -0.381 31.097 31.823 -0.575 0.000 0.654 135 V HN 0.467 nan 8.190 nan 0.000 0.451 136 Q N 0.092 119.715 119.800 -0.295 0.000 2.170 136 Q HA -0.192 4.147 4.340 -0.003 0.000 0.203 136 Q C 2.255 178.135 176.000 -0.201 0.000 0.976 136 Q CA 1.327 56.993 55.803 -0.228 0.000 0.858 136 Q CB -0.326 28.302 28.738 -0.184 0.000 0.907 136 Q HN 0.628 nan 8.270 nan 0.000 0.433 137 K N 0.304 120.578 120.400 -0.210 0.000 2.147 137 K HA -0.169 4.149 4.320 -0.003 0.000 0.205 137 K C 2.120 178.649 176.600 -0.119 0.000 1.049 137 K CA 1.249 57.436 56.287 -0.166 0.000 0.936 137 K CB 0.067 32.456 32.500 -0.185 0.000 0.722 137 K HN 0.271 nan 8.250 nan 0.000 0.446 138 Q N -1.195 118.512 119.800 -0.155 0.000 2.259 138 Q HA 0.038 4.376 4.340 -0.003 0.000 0.201 138 Q C -0.060 176.122 176.000 0.304 0.000 0.938 138 Q CA 0.505 56.340 55.803 0.054 0.000 0.872 138 Q CB 0.391 29.075 28.738 -0.090 0.000 0.971 138 Q HN 0.111 nan 8.270 nan 0.000 0.494 139 F N 2.270 122.146 119.950 -0.123 0.000 2.809 139 F HA 0.322 4.848 4.527 -0.003 0.000 0.369 139 F C -2.566 173.165 175.800 -0.115 0.000 1.225 139 F CA -2.782 55.261 58.000 0.071 0.000 1.201 139 F CB 1.727 40.642 39.000 -0.143 0.000 1.527 139 F HN -0.166 nan 8.300 nan 0.000 0.565 140 P HA 0.152 nan 4.420 nan 0.000 0.220 140 P C -1.014 175.837 177.300 -0.749 0.000 1.806 140 P CA 0.452 63.263 63.100 -0.480 0.000 0.976 140 P CB -0.169 31.303 31.700 -0.379 0.000 1.952 141 H N -0.305 118.567 119.070 -0.330 0.000 2.895 141 H HA 0.204 4.758 4.556 -0.003 0.000 0.373 141 H C -0.495 174.768 175.328 -0.109 0.000 1.174 141 H CA -0.626 55.267 56.048 -0.257 0.000 1.144 141 H CB 1.668 31.065 29.762 -0.608 0.000 1.793 141 H HN 0.315 nan 8.280 nan 0.000 0.551 142 H N 1.269 120.389 119.070 0.084 0.000 2.680 142 H HA 0.471 5.025 4.556 -0.003 0.000 0.224 142 H C -0.442 174.945 175.328 0.099 0.000 1.866 142 H CA -0.620 55.458 56.048 0.050 0.000 1.302 142 H CB -0.362 29.435 29.762 0.057 0.000 1.709 142 H HN 0.599 nan 8.280 nan 0.000 0.537 143 A N 3.146 126.062 122.820 0.161 0.000 2.327 143 A HA 0.486 4.804 4.320 -0.003 0.000 0.283 143 A C -0.559 177.034 177.584 0.015 0.000 1.127 143 A CA -0.473 51.608 52.037 0.073 0.000 0.810 143 A CB 0.862 19.786 19.000 -0.127 0.000 1.066 143 A HN 0.398 nan 8.150 nan 0.000 0.492 144 V N 2.718 122.600 119.914 -0.053 0.000 2.709 144 V HA 0.491 4.610 4.120 -0.003 0.000 0.308 144 V C -0.572 175.382 176.094 -0.233 0.000 1.062 144 V CA -0.528 61.683 62.300 -0.149 0.000 0.901 144 V CB 1.811 33.576 31.823 -0.098 0.000 1.003 144 V HN 0.676 nan 8.190 nan 0.000 0.425 145 V N 4.806 124.520 119.914 -0.334 0.000 2.540 145 V HA 0.643 4.761 4.120 -0.003 0.000 0.302 145 V C 0.003 176.054 176.094 -0.072 0.000 1.035 145 V CA -0.618 61.518 62.300 -0.273 0.000 0.873 145 V CB 1.792 33.363 31.823 -0.420 0.000 0.992 145 V HN 0.942 nan 8.190 nan 0.000 0.428 149 Y N 1.690 121.960 120.300 -0.050 0.000 2.331 149 Y HA 0.608 5.157 4.550 -0.003 0.000 0.338 149 Y C 0.842 176.704 175.900 -0.062 0.000 0.976 149 Y CA -0.703 57.356 58.100 -0.068 0.000 1.137 149 Y CB 1.555 39.966 38.460 -0.082 0.000 1.172 149 Y HN 0.472 nan 8.280 nan 0.000 0.478 150 T N 5.295 119.910 114.554 0.102 0.000 2.840 150 T HA 0.549 4.897 4.350 -0.003 0.000 0.287 150 T C -0.367 174.437 174.700 0.174 0.000 0.991 150 T CA -0.557 61.597 62.100 0.091 0.000 0.964 150 T CB 0.669 69.543 68.868 0.010 0.000 0.954 150 T HN 0.388 nan 8.240 nan 0.000 0.438 151 I N 3.460 124.086 120.570 0.093 0.000 2.321 151 I HA 0.475 4.643 4.170 -0.003 0.000 0.291 151 I C 0.107 176.289 176.117 0.108 0.000 0.998 151 I CA -0.518 60.829 61.300 0.079 0.000 1.227 151 I CB 1.099 39.099 38.000 -0.002 0.000 1.368 151 I HN 0.339 nan 8.210 nan 0.000 0.466 152 K N 7.270 127.767 120.400 0.162 0.000 2.565 152 K HA 0.350 4.668 4.320 -0.003 0.000 0.249 152 K C -0.159 176.501 176.600 0.100 0.000 0.958 152 K CA -0.318 56.063 56.287 0.156 0.000 0.806 152 K CB 1.504 34.134 32.500 0.217 0.000 1.194 152 K HN 0.752 nan 8.250 nan 0.000 0.434 153 E N 1.043 121.274 120.200 0.051 0.000 3.374 153 E HA -0.349 3.999 4.350 -0.003 0.000 0.375 153 E C -0.112 176.323 176.600 -0.274 0.000 1.535 153 E CA 1.920 58.239 56.400 -0.135 0.000 1.664 153 E CB -0.799 28.815 29.700 -0.142 0.000 1.707 153 E HN 0.915 nan 8.360 nan 0.000 0.469 154 N N 1.481 119.960 118.700 -0.368 0.000 2.327 154 N HA 0.066 4.804 4.740 -0.003 0.000 0.231 154 N C -0.854 174.571 175.510 -0.142 0.000 1.130 154 N CA 0.330 53.233 53.050 -0.245 0.000 0.845 154 N CB 0.713 39.049 38.487 -0.253 0.000 1.073 154 N HN 0.131 nan 8.380 nan 0.000 0.496 155 T N 1.095 115.557 114.554 -0.153 0.000 2.848 155 T HA 0.333 4.681 4.350 -0.003 0.000 0.285 155 T C -0.846 173.700 174.700 -0.257 0.000 0.995 155 T CA -0.667 61.260 62.100 -0.287 0.000 0.970 155 T CB 2.043 70.572 68.868 -0.564 0.000 0.976 155 T HN 0.125 nan 8.240 nan 0.000 0.441 156 L N 4.181 125.255 121.223 -0.248 0.000 2.257 156 L HA 0.611 4.949 4.340 -0.003 0.000 0.290 156 L C -1.355 175.361 176.870 -0.257 0.000 1.044 156 L CA -0.389 54.361 54.840 -0.150 0.000 0.810 156 L CB -0.402 41.607 42.059 -0.082 0.000 1.193 156 L HN 0.496 nan 8.230 nan 0.000 0.425 157 F N 4.734 124.663 119.950 -0.035 0.000 2.404 157 F HA 0.448 4.974 4.527 -0.003 0.000 0.345 157 F C 0.484 176.208 175.800 -0.126 0.000 1.110 157 F CA -0.258 57.688 58.000 -0.091 0.000 1.130 157 F CB 1.018 39.874 39.000 -0.240 0.000 1.129 157 F HN 0.435 nan 8.300 nan 0.000 0.500 158 K N 4.276 124.746 120.400 0.117 0.000 2.616 158 K HA 0.357 4.676 4.320 -0.003 0.000 0.241 158 K C -1.665 175.065 176.600 0.216 0.000 0.961 158 K CA -0.469 55.843 56.287 0.043 0.000 0.942 158 K CB 0.476 32.983 32.500 0.013 0.000 1.153 158 K HN 0.817 nan 8.250 nan 0.000 0.452 159 H N 1.508 120.566 119.070 -0.020 0.000 2.469 159 H HA 0.514 5.069 4.556 -0.003 0.000 0.342 159 H C -0.806 174.555 175.328 0.055 0.000 1.115 159 H CA -1.326 54.765 56.048 0.071 0.000 1.204 159 H CB 2.116 31.911 29.762 0.055 0.000 1.492 159 H HN 0.642 nan 8.280 nan 0.000 0.499 160 A N 2.910 125.903 122.820 0.289 0.000 2.271 160 A HA 0.368 4.687 4.320 -0.003 0.000 0.317 160 A C -0.214 177.434 177.584 0.107 0.000 1.245 160 A CA -0.652 51.514 52.037 0.216 0.000 0.857 160 A CB 0.576 19.766 19.000 0.317 0.000 1.175 160 A HN 0.676 nan 8.150 nan 0.000 0.512 161 T N 2.897 117.476 114.554 0.041 0.000 2.756 161 T HA 0.493 4.841 4.350 -0.003 0.000 0.290 161 T C 0.248 174.878 174.700 -0.118 0.000 0.985 161 T CA -0.178 61.902 62.100 -0.033 0.000 0.955 161 T CB 0.724 69.584 68.868 -0.013 0.000 0.930 161 T HN 0.415 nan 8.240 nan 0.000 0.451 165 K N 0.610 120.953 120.400 -0.094 0.000 2.387 165 K HA 0.285 4.604 4.320 -0.003 0.000 0.198 165 K C 1.037 177.547 176.600 -0.149 0.000 1.022 165 K CA -0.068 56.048 56.287 -0.284 0.000 1.128 165 K CB 0.766 32.834 32.500 -0.719 0.000 0.853 165 K HN 0.466 nan 8.250 nan 0.000 0.523 166 G N 0.740 109.579 108.800 0.066 0.000 2.795 166 G HA2 0.172 4.131 3.960 -0.003 0.000 0.267 166 G HA3 0.172 4.131 3.960 -0.003 0.000 0.267 166 G C 0.056 175.031 174.900 0.125 0.000 1.362 166 G CA -0.466 44.740 45.100 0.177 0.000 1.048 166 G HN 0.002 nan 8.290 nan 0.000 0.547 167 K N -0.221 120.263 120.400 0.140 0.000 2.358 167 K HA 0.169 4.487 4.320 -0.003 0.000 0.200 167 K C 0.053 176.721 176.600 0.113 0.000 1.030 167 K CA 0.147 56.494 56.287 0.100 0.000 1.097 167 K CB 0.600 33.148 32.500 0.080 0.000 0.862 167 K HN 0.580 nan 8.250 nan 0.000 0.534 168 E N 0.600 120.904 120.200 0.172 0.000 2.343 168 E HA 0.480 4.828 4.350 -0.003 0.000 0.270 168 E C -1.118 175.579 176.600 0.162 0.000 0.895 168 E CA -0.983 55.528 56.400 0.186 0.000 0.767 168 E CB 1.428 31.285 29.700 0.263 0.000 1.248 168 E HN -0.052 nan 8.360 nan 0.000 0.440 169 A N 1.767 124.659 122.820 0.120 0.000 2.386 169 A HA 0.550 4.869 4.320 -0.003 0.000 0.248 169 A C -0.501 177.107 177.584 0.041 0.000 1.082 169 A CA -0.293 51.764 52.037 0.034 0.000 0.789 169 A CB -0.276 18.802 19.000 0.131 0.000 1.025 169 A HN 0.579 nan 8.150 nan 0.000 0.490 170 F N -0.426 119.473 119.950 -0.085 0.000 2.601 170 F HA 0.772 5.298 4.527 -0.003 0.000 0.309 170 F C -3.108 172.571 175.800 -0.203 0.000 1.089 170 F CA -3.285 54.519 58.000 -0.327 0.000 0.940 170 F CB 1.422 40.022 39.000 -0.667 0.000 1.273 170 F HN 0.327 nan 8.300 nan 0.000 0.450 171 P HA 0.268 nan 4.420 nan 0.000 0.282 171 P C -1.414 176.094 177.300 0.345 0.000 1.249 171 P CA 0.020 63.000 63.100 -0.200 0.000 0.806 171 P CB 1.371 32.633 31.700 -0.731 0.000 0.984 172 W N 0.879 122.214 121.300 0.058 0.000 3.137 172 W HA 0.708 5.366 4.660 -0.003 0.000 0.324 172 W C -1.796 174.294 176.519 -0.714 0.000 1.253 172 W CA -1.067 56.076 57.345 -0.337 0.000 1.183 172 W CB 1.289 30.755 29.460 0.010 0.000 1.424 172 W HN 0.665 nan 8.180 nan 0.000 0.566 173 G N 1.283 109.176 108.800 -1.512 0.000 2.690 173 G HA2 0.729 4.688 3.960 -0.003 0.000 0.291 173 G HA3 0.729 4.688 3.960 -0.003 0.000 0.291 173 G C -2.497 171.933 174.900 -0.784 0.000 1.403 173 G CA -0.978 43.223 45.100 -1.498 0.000 0.864 173 G HN 0.752 nan 8.290 nan 0.000 0.480 174 I N -0.396 119.923 120.570 -0.417 0.000 2.894 174 I HA 0.809 4.977 4.170 -0.003 0.000 0.302 174 I C 0.053 176.032 176.117 -0.230 0.000 1.188 174 I CA -0.642 60.569 61.300 -0.149 0.000 1.014 174 I CB 2.377 40.528 38.000 0.251 0.000 1.242 174 I HN 0.925 nan 8.210 nan 0.000 0.430 175 G N 3.808 112.427 108.800 -0.303 0.000 2.682 175 G HA2 0.606 4.564 3.960 -0.003 0.000 0.290 175 G HA3 0.606 4.564 3.960 -0.003 0.000 0.290 175 G C -2.402 172.262 174.900 -0.393 0.000 1.425 175 G CA -0.398 44.594 45.100 -0.180 0.000 0.807 175 G HN 0.412 nan 8.290 nan 0.000 0.482 176 Y N -0.777 119.670 120.300 0.245 0.000 2.462 176 Y HA 0.450 4.998 4.550 -0.003 0.000 0.346 176 Y C 0.425 176.438 175.900 0.188 0.000 0.976 176 Y CA -0.909 57.309 58.100 0.196 0.000 1.044 176 Y CB 2.372 40.954 38.460 0.203 0.000 1.230 176 Y HN 0.580 nan 8.280 nan 0.000 0.455 177 H N 2.000 121.176 119.070 0.177 0.000 2.605 177 H HA 0.166 4.720 4.556 -0.003 0.000 0.308 177 H C -0.400 174.951 175.328 0.040 0.000 1.080 177 H CA -0.091 55.990 56.048 0.054 0.000 1.119 177 H CB -0.207 29.455 29.762 -0.167 0.000 1.479 177 H HN 0.681 nan 8.280 nan 0.000 0.537 178 T N 1.702 116.367 114.554 0.186 0.000 2.709 178 T HA -0.066 4.282 4.350 -0.003 0.000 0.269 178 T C 0.454 175.074 174.700 -0.134 0.000 1.008 178 T CA 0.844 62.905 62.100 -0.065 0.000 1.194 178 T CB 0.038 68.848 68.868 -0.097 0.000 0.986 178 T HN 0.284 nan 8.240 nan 0.000 0.508 179 T N 5.367 119.789 114.554 -0.219 0.000 2.963 179 T HA 0.422 4.770 4.350 -0.003 0.000 0.343 179 T C -0.190 174.435 174.700 -0.125 0.000 1.146 179 T CA -0.481 61.551 62.100 -0.113 0.000 1.016 179 T CB -0.162 68.605 68.868 -0.168 0.000 1.046 179 T HN 0.303 nan 8.240 nan 0.000 0.496 180 F N 2.567 122.607 119.950 0.150 0.000 2.385 180 F HA 0.433 4.958 4.527 -0.003 0.000 0.336 180 F C 0.889 176.846 175.800 0.260 0.000 1.100 180 F CA -1.717 56.392 58.000 0.182 0.000 1.116 180 F CB 0.515 39.633 39.000 0.197 0.000 1.166 180 F HN 0.276 nan 8.300 nan 0.000 0.511 181 I N 3.204 124.049 120.570 0.459 0.000 2.683 181 I HA -0.081 4.087 4.170 -0.003 0.000 0.286 181 I C -0.377 176.025 176.117 0.476 0.000 1.175 181 I CA 0.303 61.821 61.300 0.363 0.000 1.429 181 I CB -0.728 37.397 38.000 0.208 0.000 1.371 181 I HN 0.445 nan 8.210 nan 0.000 0.569 182 F N 9.202 129.271 119.950 0.199 0.000 3.090 182 F HA 0.401 4.927 4.527 -0.003 0.000 0.381 182 F C -2.447 173.383 175.800 0.050 0.000 1.231 182 F CA -1.842 56.255 58.000 0.162 0.000 1.177 182 F CB 1.538 40.604 39.000 0.111 0.000 1.598 182 F HN 0.251 nan 8.300 nan 0.000 0.589 183 P HA 0.221 nan 4.420 nan 0.000 0.279 183 P C 0.182 177.204 177.300 -0.462 0.000 1.318 183 P CA 0.096 63.034 63.100 -0.271 0.000 0.819 183 P CB 1.330 32.894 31.700 -0.228 0.000 0.927 184 A N 4.523 127.173 122.820 -0.283 0.000 2.121 184 A HA -0.152 4.166 4.320 -0.003 0.000 0.218 184 A C 1.843 179.292 177.584 -0.224 0.000 1.154 184 A CA 1.043 52.947 52.037 -0.222 0.000 0.679 184 A CB -0.669 18.326 19.000 -0.007 0.000 0.795 184 A HN 0.554 nan 8.150 nan 0.000 0.458 185 E N 0.437 120.510 120.200 -0.212 0.000 2.427 185 E HA -0.086 4.262 4.350 -0.003 0.000 0.196 185 E C 1.142 177.605 176.600 -0.228 0.000 1.028 185 E CA 1.496 57.790 56.400 -0.176 0.000 0.864 185 E CB -0.372 29.257 29.700 -0.118 0.000 0.813 185 E HN 0.615 nan 8.360 nan 0.000 0.514 186 S N -1.361 114.129 115.700 -0.350 0.000 2.817 186 S HA 0.283 4.752 4.470 -0.003 0.000 0.262 186 S C 0.413 174.717 174.600 -0.494 0.000 1.051 186 S CA -0.604 57.300 58.200 -0.494 0.000 1.185 186 S CB 0.446 63.136 63.200 -0.849 0.000 1.152 186 S HN 0.027 nan 8.310 nan 0.000 0.653 187 S N 1.296 116.685 115.700 -0.519 0.000 2.621 187 S HA 0.803 5.271 4.470 -0.003 0.000 0.302 187 S C -0.727 173.715 174.600 -0.264 0.000 1.093 187 S CA -0.704 57.191 58.200 -0.509 0.000 1.017 187 S CB 1.328 64.049 63.200 -0.798 0.000 1.077 187 S HN 0.387 nan 8.310 nan 0.000 0.517 188 L N 1.613 122.844 121.223 0.014 0.000 2.323 188 L HA 0.696 5.034 4.340 -0.003 0.000 0.265 188 L C -1.275 175.837 176.870 0.404 0.000 1.012 188 L CA -0.766 54.211 54.840 0.228 0.000 0.820 188 L CB 1.481 43.637 42.059 0.162 0.000 1.334 188 L HN 0.595 nan 8.230 nan 0.000 0.427 189 F N 1.242 121.284 119.950 0.154 0.000 2.556 189 F HA 0.670 5.196 4.527 -0.003 0.000 0.314 189 F C -0.335 175.437 175.800 -0.047 0.000 1.106 189 F CA -0.393 57.618 58.000 0.019 0.000 0.911 189 F CB 2.024 40.955 39.000 -0.115 0.000 1.190 189 F HN 0.472 nan 8.300 nan 0.000 0.448 190 S N 5.904 121.061 115.700 -0.905 0.000 2.599 190 S HA 0.921 5.389 4.470 -0.003 0.000 0.287 190 S C -1.894 172.017 174.600 -1.148 0.000 1.105 190 S CA -0.737 56.994 58.200 -0.781 0.000 0.899 190 S CB 2.143 65.113 63.200 -0.382 0.000 1.100 190 S HN 0.970 nan 8.310 nan 0.000 0.482 191 L N 1.207 121.996 121.223 -0.724 0.000 2.549 191 L HA 0.575 4.914 4.340 -0.003 0.000 0.259 191 L C -0.211 176.420 176.870 -0.398 0.000 0.934 191 L CA -0.122 54.296 54.840 -0.702 0.000 0.865 191 L CB 2.217 43.827 42.059 -0.748 0.000 1.352 191 L HN 1.020 nan 8.230 nan 0.000 0.410 192 T N 1.957 116.261 114.554 -0.416 0.000 3.455 192 T HA 0.780 5.129 4.350 -0.003 0.000 0.286 192 T C -0.028 174.585 174.700 -0.145 0.000 1.157 192 T CA 0.248 62.195 62.100 -0.254 0.000 1.090 192 T CB -0.356 68.400 68.868 -0.187 0.000 1.112 192 T HN 0.995 nan 8.240 nan 0.000 0.779 193 A N 2.168 124.960 122.820 -0.047 0.000 2.547 193 A HA 0.661 4.980 4.320 -0.003 0.000 0.297 193 A C -0.140 177.553 177.584 0.181 0.000 1.056 193 A CA -0.844 51.231 52.037 0.064 0.000 0.688 193 A CB 1.459 20.485 19.000 0.043 0.000 1.282 193 A HN 0.431 nan 8.150 nan 0.000 0.400 194 D N 0.132 120.620 120.400 0.147 0.000 2.469 194 D HA 0.149 4.787 4.640 -0.003 0.000 0.240 194 D C 0.246 176.574 176.300 0.047 0.000 1.087 194 D CA 0.943 55.009 54.000 0.110 0.000 0.876 194 D CB 0.616 41.464 40.800 0.081 0.000 1.160 194 D HN 0.647 nan 8.370 nan 0.000 0.497 195 Q N 0.192 120.028 119.800 0.061 0.000 2.458 195 Q HA 0.537 4.876 4.340 -0.003 0.000 0.282 195 Q C -0.733 175.290 176.000 0.039 0.000 1.106 195 Q CA -0.772 55.026 55.803 -0.008 0.000 0.814 195 Q CB 2.901 31.583 28.738 -0.094 0.000 1.425 195 Q HN -0.028 nan 8.270 nan 0.000 0.437 196 Q N -0.388 119.365 119.800 -0.078 0.000 2.456 196 Q HA 0.459 4.797 4.340 -0.003 0.000 0.284 196 Q C -1.578 174.325 176.000 -0.161 0.000 1.061 196 Q CA -0.931 54.808 55.803 -0.106 0.000 0.799 196 Q CB 1.363 29.943 28.738 -0.264 0.000 1.445 196 Q HN 0.517 nan 8.270 nan 0.000 0.411 197 W N 1.531 122.791 121.300 -0.066 0.000 2.311 197 W HA 0.278 4.937 4.660 -0.003 0.000 0.310 197 W C 0.348 176.824 176.519 -0.071 0.000 1.274 197 W CA -0.125 57.189 57.345 -0.051 0.000 1.215 197 W CB 0.929 30.358 29.460 -0.051 0.000 1.227 197 W HN 0.625 nan 8.180 nan 0.000 0.523 198 E N 3.920 124.207 120.200 0.145 0.000 2.376 198 E HA 0.151 4.500 4.350 -0.003 0.000 0.266 198 E C -0.841 175.819 176.600 0.101 0.000 1.009 198 E CA -0.076 56.374 56.400 0.083 0.000 0.902 198 E CB 0.463 30.194 29.700 0.052 0.000 0.972 198 E HN 0.447 nan 8.360 nan 0.000 0.439 199 L N 3.886 125.143 121.223 0.057 0.000 2.334 199 L HA 0.334 4.672 4.340 -0.003 0.000 0.273 199 L C 0.155 177.041 176.870 0.026 0.000 1.013 199 L CA -1.216 53.647 54.840 0.038 0.000 0.816 199 L CB 1.493 43.567 42.059 0.024 0.000 1.278 199 L HN 0.692 nan 8.230 nan 0.000 0.431 200 D N 0.213 120.623 120.400 0.018 0.000 2.478 200 D HA 0.068 4.706 4.640 -0.003 0.000 0.274 200 D C 0.571 176.880 176.300 0.015 0.000 1.234 200 D CA -0.379 53.630 54.000 0.015 0.000 1.069 200 D CB 0.622 41.429 40.800 0.012 0.000 1.113 200 D HN 0.427 nan 8.370 nan 0.000 0.571 201 E N -1.043 119.167 120.200 0.015 0.000 2.268 201 E HA -0.056 4.292 4.350 -0.003 0.000 0.195 201 E C 1.563 178.173 176.600 0.017 0.000 0.995 201 E CA 0.930 57.340 56.400 0.017 0.000 0.836 201 E CB -0.251 29.459 29.700 0.016 0.000 0.763 201 E HN 0.371 nan 8.360 nan 0.000 0.491 202 R N 0.265 120.773 120.500 0.013 0.000 2.335 202 R HA 0.256 4.594 4.340 -0.003 0.000 0.223 202 R C 0.115 176.414 176.300 -0.003 0.000 0.940 202 R CA -0.013 56.093 56.100 0.011 0.000 1.086 202 R CB -0.141 30.170 30.300 0.018 0.000 1.073 202 R HN 0.071 nan 8.270 nan 0.000 0.504 203 L N 0.447 121.670 121.223 -0.001 0.000 3.843 203 L HA -0.244 4.094 4.340 -0.003 0.000 0.411 203 L C -0.700 176.152 176.870 -0.030 0.000 1.205 203 L CA 0.391 55.227 54.840 -0.007 0.000 0.945 203 L CB -1.569 40.486 42.059 -0.007 0.000 1.929 203 L HN 0.235 nan 8.230 nan 0.000 0.934 204 L N 0.060 121.265 121.223 -0.031 0.000 2.309 204 L HA 0.543 4.881 4.340 -0.003 0.000 0.282 204 L C -1.936 174.905 176.870 -0.049 0.000 1.036 204 L CA -1.985 52.819 54.840 -0.059 0.000 0.806 204 L CB 1.120 43.149 42.059 -0.050 0.000 1.220 204 L HN -0.267 nan 8.230 nan 0.000 0.429 205 P HA -0.004 nan 4.420 nan 0.000 0.265 205 P C 0.698 178.004 177.300 0.011 0.000 1.193 205 P CA -0.080 63.003 63.100 -0.028 0.000 0.765 205 P CB 0.671 32.270 31.700 -0.168 0.000 0.823 206 T N -0.085 114.509 114.554 0.068 0.000 3.023 206 T HA 0.110 4.459 4.350 -0.003 0.000 0.266 206 T C 1.429 176.179 174.700 0.083 0.000 1.093 206 T CA 1.020 63.154 62.100 0.057 0.000 1.129 206 T CB -0.751 68.149 68.868 0.053 0.000 0.899 206 T HN 0.605 nan 8.240 nan 0.000 0.491 207 G N 0.985 109.889 108.800 0.173 0.000 2.238 207 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.217 207 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.217 207 G C 0.003 175.023 174.900 0.199 0.000 0.996 207 G CA -0.188 45.051 45.100 0.232 0.000 0.632 207 G HN 0.638 nan 8.290 nan 0.000 0.503 208 K N 0.713 121.185 120.400 0.121 0.000 2.205 208 K HA 0.665 4.983 4.320 -0.003 0.000 0.279 208 K C 0.443 177.009 176.600 -0.057 0.000 1.027 208 K CA -0.357 55.941 56.287 0.019 0.000 0.932 208 K CB 1.457 33.964 32.500 0.011 0.000 1.032 208 K HN 0.233 nan 8.250 nan 0.000 0.466 212 V N 3.574 123.420 119.914 -0.113 0.000 2.439 212 V HA 0.152 4.270 4.120 -0.003 0.000 0.271 212 V C -1.291 174.625 176.094 -0.298 0.000 1.040 212 V CA -0.735 61.421 62.300 -0.240 0.000 1.002 212 V CB 1.082 32.753 31.823 -0.253 0.000 1.000 212 V HN 0.450 nan 8.190 nan 0.000 0.477 213 P HA -0.107 nan 4.420 nan 0.000 0.218 213 P C 0.594 177.865 177.300 -0.048 0.000 1.149 213 P CA 1.245 64.297 63.100 -0.078 0.000 0.817 213 P CB 0.002 31.733 31.700 0.053 0.000 0.785 214 Y N -1.400 118.901 120.300 0.001 0.000 2.708 214 Y HA 0.382 4.930 4.550 -0.003 0.000 0.287 214 Y C 1.591 177.426 175.900 -0.110 0.000 1.145 214 Y CA -1.050 57.031 58.100 -0.031 0.000 1.249 214 Y CB -1.136 37.325 38.460 0.002 0.000 1.152 214 Y HN -0.083 nan 8.280 nan 0.000 0.532 215 K N 0.344 120.571 120.400 -0.288 0.000 2.103 215 K HA -0.219 4.099 4.320 -0.003 0.000 0.207 215 K C 0.761 176.943 176.600 -0.697 0.000 1.048 215 K CA 2.104 58.117 56.287 -0.456 0.000 0.930 215 K CB -0.126 32.165 32.500 -0.348 0.000 0.716 215 K HN 0.333 nan 8.250 nan 0.000 0.444 216 E N 1.363 121.345 120.200 -0.363 0.000 2.072 216 E HA -0.087 4.261 4.350 -0.003 0.000 0.191 216 E C 2.139 178.636 176.600 -0.173 0.000 0.985 216 E CA 1.437 57.676 56.400 -0.268 0.000 0.801 216 E CB -0.289 29.361 29.700 -0.084 0.000 0.750 216 E HN 0.501 nan 8.360 nan 0.000 0.452 217 A N 0.739 123.512 122.820 -0.078 0.000 1.933 217 A HA -0.128 4.190 4.320 -0.003 0.000 0.218 217 A C 2.130 179.699 177.584 -0.024 0.000 1.175 217 A CA 1.077 53.106 52.037 -0.012 0.000 0.628 217 A CB -0.564 18.465 19.000 0.049 0.000 0.814 217 A HN 0.264 nan 8.150 nan 0.000 0.444 218 L N -0.347 120.847 121.223 -0.048 0.000 2.131 218 L HA -0.158 4.181 4.340 -0.003 0.000 0.210 218 L C 2.144 178.949 176.870 -0.107 0.000 1.092 218 L CA 2.233 57.035 54.840 -0.064 0.000 0.759 218 L CB -0.786 41.236 42.059 -0.061 0.000 0.903 218 L HN 0.604 nan 8.230 nan 0.000 0.435 219 H N -1.343 117.661 119.070 -0.109 0.000 2.428 219 H HA -0.045 4.509 4.556 -0.003 0.000 0.296 219 H C 1.866 177.117 175.328 -0.129 0.000 1.062 219 H CA 1.039 57.002 56.048 -0.140 0.000 1.350 219 H CB 0.240 29.941 29.762 -0.102 0.000 1.403 219 H HN 0.466 nan 8.280 nan 0.000 0.533 220 E N 0.490 120.702 120.200 0.021 0.000 2.152 220 E HA 0.084 4.432 4.350 -0.003 0.000 0.192 220 E C 0.962 177.536 176.600 -0.044 0.000 0.983 220 E CA 0.417 56.809 56.400 -0.015 0.000 0.818 220 E CB 0.374 30.069 29.700 -0.008 0.000 0.758 220 E HN 0.499 nan 8.360 nan 0.000 0.467 224 L N 2.502 123.768 121.223 0.072 0.000 2.653 224 L HA 0.316 4.654 4.340 -0.003 0.000 0.231 224 L C 1.306 178.138 176.870 -0.064 0.000 1.153 224 L CA -0.261 54.580 54.840 0.002 0.000 0.933 224 L CB -0.004 42.065 42.059 0.015 0.000 1.175 224 L HN 0.076 nan 8.230 nan 0.000 0.473 225 R N 0.459 120.883 120.500 -0.126 0.000 2.640 225 R HA -0.019 4.319 4.340 -0.003 0.000 0.270 225 R C 0.296 176.407 176.300 -0.314 0.000 1.024 225 R CA 0.149 56.037 56.100 -0.353 0.000 1.085 225 R CB 0.047 30.014 30.300 -0.554 0.000 0.963 225 R HN 0.274 nan 8.270 nan 0.000 0.426 226 H N -1.112 117.935 119.070 -0.038 0.000 2.899 226 H HA -0.182 4.372 4.556 -0.003 0.000 0.282 226 H C -0.568 174.727 175.328 -0.054 0.000 1.198 226 H CA 1.012 57.035 56.048 -0.041 0.000 1.140 226 H CB -1.133 28.608 29.762 -0.035 0.000 1.317 226 H HN 0.487 nan 8.280 nan 0.000 0.375 227 K N 1.131 121.521 120.400 -0.016 0.000 2.463 227 K HA 0.307 4.625 4.320 -0.003 0.000 0.255 227 K C -0.281 176.285 176.600 -0.057 0.000 0.942 227 K CA -0.313 55.949 56.287 -0.042 0.000 0.814 227 K CB 1.575 34.014 32.500 -0.101 0.000 1.122 227 K HN 0.114 nan 8.250 nan 0.000 0.425 228 Q N 4.103 123.883 119.800 -0.034 0.000 2.331 228 Q HA 0.351 4.690 4.340 -0.003 0.000 0.257 228 Q C -0.807 175.183 176.000 -0.017 0.000 0.957 228 Q CA -0.414 55.359 55.803 -0.051 0.000 0.923 228 Q CB 1.384 30.104 28.738 -0.030 0.000 1.212 228 Q HN 0.367 nan 8.270 nan 0.000 0.443 229 L N 2.333 123.532 121.223 -0.041 0.000 2.322 229 L HA 0.459 4.797 4.340 -0.003 0.000 0.281 229 L C -0.390 176.539 176.870 0.098 0.000 1.014 229 L CA -0.455 54.411 54.840 0.044 0.000 0.815 229 L CB 1.545 43.633 42.059 0.049 0.000 1.247 229 L HN 0.560 nan 8.230 nan 0.000 0.421 230 D N 1.710 122.205 120.400 0.158 0.000 3.118 230 D HA 0.232 4.870 4.640 -0.003 0.000 0.259 230 D C -1.475 174.895 176.300 0.117 0.000 1.292 230 D CA -0.321 53.824 54.000 0.243 0.000 0.784 230 D CB 0.686 41.661 40.800 0.292 0.000 1.413 230 D HN 0.376 nan 8.370 nan 0.000 0.583 231 D N -0.207 120.241 120.400 0.081 0.000 2.646 231 D HA 0.403 5.041 4.640 -0.003 0.000 0.245 231 D C -0.360 175.846 176.300 -0.156 0.000 1.099 231 D CA -0.517 53.417 54.000 -0.111 0.000 0.849 231 D CB 2.496 43.120 40.800 -0.292 0.000 1.448 231 D HN -0.120 nan 8.370 nan 0.000 0.489 232 V N 2.978 122.794 119.914 -0.163 0.000 2.294 232 V HA 0.359 4.477 4.120 -0.003 0.000 0.272 232 V C -0.484 175.670 176.094 0.100 0.000 1.027 232 V CA -0.668 61.647 62.300 0.026 0.000 0.823 232 V CB -0.466 31.395 31.823 0.064 0.000 1.030 232 V HN 0.380 nan 8.190 nan 0.000 0.457 233 F N 4.080 124.230 119.950 0.334 0.000 2.384 233 F HA 0.498 5.023 4.527 -0.003 0.000 0.338 233 F C 0.130 176.196 175.800 0.444 0.000 1.103 233 F CA -0.679 57.515 58.000 0.323 0.000 1.157 233 F CB 1.284 40.435 39.000 0.252 0.000 1.167 233 F HN 0.299 nan 8.300 nan 0.000 0.529 234 L N 2.778 124.299 121.223 0.498 0.000 2.290 234 L HA 0.349 4.687 4.340 -0.003 0.000 0.284 234 L C 0.054 177.109 176.870 0.309 0.000 1.078 234 L CA 0.146 55.227 54.840 0.403 0.000 0.815 234 L CB 0.493 42.640 42.059 0.146 0.000 1.162 234 L HN 0.538 nan 8.230 nan 0.000 0.435 235 S N 2.276 118.151 115.700 0.293 0.000 2.552 235 S HA 0.000 4.469 4.470 -0.003 0.000 0.289 235 S C 1.317 176.020 174.600 0.172 0.000 1.304 235 S CA 0.275 58.652 58.200 0.294 0.000 1.063 235 S CB 0.624 64.032 63.200 0.347 0.000 0.848 235 S HN 0.844 nan 8.310 nan 0.000 0.499 236 S N 2.322 118.098 115.700 0.125 0.000 2.522 236 S HA -0.115 4.353 4.470 -0.003 0.000 0.227 236 S C 1.464 176.101 174.600 0.062 0.000 0.986 236 S CA 0.193 58.428 58.200 0.057 0.000 0.929 236 S CB -0.603 62.592 63.200 -0.009 0.000 0.769 236 S HN 0.795 nan 8.310 nan 0.000 0.529 237 Y N 3.770 124.089 120.300 0.031 0.000 2.128 237 Y HA -0.249 4.300 4.550 -0.003 0.000 0.284 237 Y C 2.698 178.610 175.900 0.021 0.000 1.154 237 Y CA 2.279 60.397 58.100 0.030 0.000 1.149 237 Y CB -0.552 37.950 38.460 0.068 0.000 0.976 237 Y HN 0.405 nan 8.280 nan 0.000 0.505 238 Q N 0.522 120.265 119.800 -0.095 0.000 2.291 238 Q HA -0.178 4.160 4.340 -0.003 0.000 0.205 238 Q C 1.908 177.801 176.000 -0.178 0.000 0.970 238 Q CA 1.855 57.557 55.803 -0.168 0.000 0.876 238 Q CB -0.350 28.405 28.738 0.029 0.000 0.935 238 Q HN 0.562 nan 8.270 nan 0.000 0.455 239 K N 0.668 120.989 120.400 -0.130 0.000 2.121 239 K HA 0.102 4.420 4.320 -0.003 0.000 0.203 239 K C 2.037 178.560 176.600 -0.129 0.000 1.041 239 K CA 0.184 56.410 56.287 -0.101 0.000 0.969 239 K CB 0.437 32.901 32.500 -0.060 0.000 0.799 239 K HN 0.018 nan 8.250 nan 0.000 0.456 240 R N 0.182 120.600 120.500 -0.137 0.000 2.308 240 R HA 0.168 4.506 4.340 -0.003 0.000 0.202 240 R C 0.567 176.778 176.300 -0.148 0.000 0.898 240 R CA 0.470 56.500 56.100 -0.117 0.000 1.046 240 R CB 0.841 31.090 30.300 -0.085 0.000 1.026 240 R HN 0.421 nan 8.270 nan 0.000 0.512 241 G N 0.419 109.050 108.800 -0.282 0.000 2.697 241 G HA2 -0.120 3.838 3.960 -0.003 0.000 0.240 241 G HA3 -0.120 3.838 3.960 -0.003 0.000 0.240 241 G C 0.393 175.287 174.900 -0.011 0.000 1.346 241 G CA -0.176 44.746 45.100 -0.297 0.000 0.887 241 G HN 0.620 nan 8.290 nan 0.000 0.569 242 G N -1.205 107.672 108.800 0.129 0.000 2.496 242 G HA2 0.027 3.985 3.960 -0.003 0.000 0.243 242 G HA3 0.027 3.985 3.960 -0.003 0.000 0.243 242 G C 0.122 175.158 174.900 0.227 0.000 1.176 242 G CA 0.972 46.155 45.100 0.138 0.000 0.940 242 G HN 1.531 nan 8.290 nan 0.000 0.573 243 E N 0.713 120.983 120.200 0.117 0.000 2.318 243 E HA 0.528 4.877 4.350 -0.003 0.000 0.265 243 E C -0.266 176.392 176.600 0.097 0.000 1.069 243 E CA -0.439 56.002 56.400 0.068 0.000 0.893 243 E CB 1.093 30.787 29.700 -0.011 0.000 1.076 243 E HN 0.430 nan 8.360 nan 0.000 0.414 244 N N 2.225 120.957 118.700 0.054 0.000 2.648 244 N HA 0.071 4.810 4.740 -0.003 0.000 0.261 244 N C -2.042 173.561 175.510 0.155 0.000 1.138 244 N CA -0.345 52.783 53.050 0.130 0.000 0.804 244 N CB 0.486 39.039 38.487 0.110 0.000 1.237 244 N HN 0.542 nan 8.380 nan 0.000 0.532 245 Q N 1.184 120.944 119.800 -0.066 0.000 2.527 245 Q HA 0.741 5.079 4.340 -0.003 0.000 0.280 245 Q C -1.869 173.748 176.000 -0.638 0.000 0.977 245 Q CA -1.294 54.390 55.803 -0.199 0.000 0.837 245 Q CB 1.047 29.736 28.738 -0.082 0.000 1.454 245 Q HN 0.290 nan 8.270 nan 0.000 0.387 246 A N 1.418 123.836 122.820 -0.670 0.000 2.337 246 A HA 0.785 5.103 4.320 -0.003 0.000 0.329 246 A C -0.853 176.565 177.584 -0.277 0.000 1.146 246 A CA -0.653 51.021 52.037 -0.605 0.000 0.800 246 A CB 1.722 20.470 19.000 -0.419 0.000 1.220 246 A HN 0.457 nan 8.150 nan 0.000 0.472 247 V N 3.100 122.787 119.914 -0.379 0.000 2.588 247 V HA 0.422 4.541 4.120 -0.003 0.000 0.304 247 V C -0.509 175.500 176.094 -0.141 0.000 1.042 247 V CA -0.226 61.945 62.300 -0.215 0.000 0.877 247 V CB 1.638 33.342 31.823 -0.199 0.000 0.996 247 V HN 0.770 nan 8.190 nan 0.000 0.425 248 I N 4.554 125.069 120.570 -0.091 0.000 2.354 248 I HA 0.381 4.549 4.170 -0.003 0.000 0.292 248 I C -1.276 174.776 176.117 -0.108 0.000 0.989 248 I CA -0.694 60.577 61.300 -0.048 0.000 1.188 248 I CB 1.409 39.293 38.000 -0.195 0.000 1.342 248 I HN 0.603 nan 8.210 nan 0.000 0.457 249 Y N 6.582 126.775 120.300 -0.178 0.000 2.334 249 Y HA 0.385 4.933 4.550 -0.003 0.000 0.336 249 Y C -0.445 175.335 175.900 -0.201 0.000 0.960 249 Y CA -0.905 57.091 58.100 -0.174 0.000 1.164 249 Y CB 0.377 38.781 38.460 -0.092 0.000 1.155 249 Y HN 0.420 nan 8.280 nan 0.000 0.478 250 H N 6.903 125.651 119.070 -0.535 0.000 2.761 250 H HA 0.191 4.746 4.556 -0.003 0.000 0.284 250 H C 0.553 175.282 175.328 -0.998 0.000 1.105 250 H CA 0.058 55.738 56.048 -0.612 0.000 1.352 250 H CB 1.199 30.764 29.762 -0.327 0.000 1.423 250 H HN 0.849 nan 8.280 nan 0.000 0.464 251 Q N 1.667 120.954 119.800 -0.854 0.000 2.187 251 Q HA -0.086 4.253 4.340 -0.003 0.000 0.199 251 Q C 1.006 176.626 176.000 -0.633 0.000 0.957 251 Q CA 0.824 56.109 55.803 -0.864 0.000 0.857 251 Q CB 0.432 28.861 28.738 -0.515 0.000 0.929 251 Q HN 0.606 nan 8.270 nan 0.000 0.453 252 H N -0.037 118.741 119.070 -0.488 0.000 2.384 252 H HA 0.135 4.689 4.556 -0.003 0.000 0.300 252 H C 1.839 176.971 175.328 -0.327 0.000 1.057 252 H CA 1.156 56.979 56.048 -0.375 0.000 1.370 252 H CB -0.243 29.392 29.762 -0.212 0.000 1.417 252 H HN 0.252 nan 8.280 nan 0.000 0.527 253 A N 0.350 123.083 122.820 -0.144 0.000 2.168 253 A HA -0.100 4.218 4.320 -0.003 0.000 0.215 253 A C 0.008 177.634 177.584 0.070 0.000 1.152 253 A CA 0.419 52.435 52.037 -0.034 0.000 0.716 253 A CB -0.561 18.398 19.000 -0.068 0.000 0.794 253 A HN 0.616 nan 8.150 nan 0.000 0.465 254 H N -1.713 117.352 119.070 -0.009 0.000 2.756 254 H HA -0.139 4.416 4.556 -0.003 0.000 0.315 254 H C -0.600 174.820 175.328 0.153 0.000 1.210 254 H CA 1.165 57.264 56.048 0.086 0.000 1.150 254 H CB -1.893 27.935 29.762 0.111 0.000 1.463 254 H HN 0.533 nan 8.280 nan 0.000 0.427 255 I N 0.729 121.402 120.570 0.172 0.000 2.433 255 I HA 0.247 4.415 4.170 -0.003 0.000 0.292 255 I C 0.259 176.513 176.117 0.229 0.000 1.001 255 I CA -0.354 61.064 61.300 0.197 0.000 1.119 255 I CB 2.118 40.227 38.000 0.182 0.000 1.289 255 I HN -0.013 nan 8.210 nan 0.000 0.438 256 S N 6.394 122.215 115.700 0.201 0.000 2.454 256 S HA 0.626 5.095 4.470 -0.003 0.000 0.306 256 S C -0.364 174.239 174.600 0.005 0.000 1.100 256 S CA -0.513 57.764 58.200 0.129 0.000 1.087 256 S CB 1.296 64.547 63.200 0.085 0.000 1.019 256 S HN 0.331 nan 8.310 nan 0.000 0.480 257 I N 3.644 124.157 120.570 -0.095 0.000 2.328 257 I HA 0.395 4.563 4.170 -0.003 0.000 0.287 257 I C -0.766 175.274 176.117 -0.127 0.000 1.012 257 I CA -0.329 60.875 61.300 -0.160 0.000 1.195 257 I CB 0.841 38.606 38.000 -0.391 0.000 1.350 257 I HN 0.456 nan 8.210 nan 0.000 0.464 258 I N 6.854 127.388 120.570 -0.059 0.000 2.330 258 I HA 0.165 4.333 4.170 -0.003 0.000 0.286 258 I C -0.837 175.339 176.117 0.098 0.000 1.025 258 I CA -0.668 60.625 61.300 -0.012 0.000 1.197 258 I CB 0.694 38.680 38.000 -0.024 0.000 1.358 258 I HN 0.466 nan 8.210 nan 0.000 0.467 259 Y N 7.782 128.084 120.300 0.003 0.000 2.595 259 Y HA 0.406 4.954 4.550 -0.003 0.000 0.336 259 Y C -0.249 175.762 175.900 0.185 0.000 0.996 259 Y CA -1.347 56.834 58.100 0.134 0.000 1.260 259 Y CB 0.403 39.035 38.460 0.286 0.000 1.108 259 Y HN 0.453 nan 8.280 nan 0.000 0.509 260 K N 3.901 124.483 120.400 0.303 0.000 2.110 260 K HA 0.840 5.159 4.320 -0.003 0.000 0.263 260 K C -0.896 175.755 176.600 0.085 0.000 0.975 260 K CA -0.809 55.577 56.287 0.165 0.000 0.895 260 K CB 1.511 34.076 32.500 0.108 0.000 1.060 260 K HN 0.609 nan 8.250 nan 0.000 0.448 261 A N 2.013 124.868 122.820 0.058 0.000 2.475 261 A HA 0.354 4.672 4.320 -0.003 0.000 0.301 261 A C -0.992 176.630 177.584 0.063 0.000 1.059 261 A CA -0.892 51.080 52.037 -0.108 0.000 0.710 261 A CB 1.079 19.754 19.000 -0.542 0.000 1.288 261 A HN 0.837 nan 8.150 nan 0.000 0.408 262 D N 0.503 121.015 120.400 0.186 0.000 2.398 262 D HA 0.080 4.718 4.640 -0.003 0.000 0.264 262 D C 1.123 177.455 176.300 0.053 0.000 1.263 262 D CA 0.235 54.295 54.000 0.099 0.000 1.037 262 D CB 0.320 41.183 40.800 0.106 0.000 1.101 262 D HN 0.551 nan 8.370 nan 0.000 0.551 263 E N -0.486 119.662 120.200 -0.087 0.000 2.333 263 E HA -0.265 4.083 4.350 -0.003 0.000 0.198 263 E C 1.454 178.069 176.600 0.025 0.000 1.007 263 E CA 1.080 57.425 56.400 -0.092 0.000 0.845 263 E CB -0.501 29.220 29.700 0.035 0.000 0.766 263 E HN 0.651 nan 8.360 nan 0.000 0.507 264 Q N -0.248 119.540 119.800 -0.020 0.000 2.224 264 Q HA -0.012 4.327 4.340 -0.003 0.000 0.203 264 Q C 0.094 175.914 176.000 -0.301 0.000 0.970 264 Q CA 0.609 56.304 55.803 -0.181 0.000 0.865 264 Q CB -0.158 28.404 28.738 -0.293 0.000 0.922 264 Q HN 0.273 nan 8.270 nan 0.000 0.445 265 F N 1.196 121.119 119.950 -0.045 0.000 2.515 265 F HA 0.144 4.669 4.527 -0.003 0.000 0.353 265 F C 1.121 176.860 175.800 -0.102 0.000 1.213 265 F CA -0.019 57.913 58.000 -0.114 0.000 1.194 265 F CB 0.422 39.272 39.000 -0.251 0.000 1.488 265 F HN -0.189 nan 8.300 nan 0.000 0.619 266 K N 0.984 121.376 120.400 -0.014 0.000 2.418 266 K HA 0.077 4.396 4.320 -0.003 0.000 0.195 266 K C 0.118 176.449 176.600 -0.448 0.000 1.035 266 K CA 0.527 56.698 56.287 -0.193 0.000 1.003 266 K CB 0.192 32.528 32.500 -0.275 0.000 0.793 266 K HN 0.500 nan 8.250 nan 0.000 0.494 267 H N -1.742 117.457 119.070 0.216 0.000 2.895 267 H HA 0.212 4.766 4.556 -0.003 0.000 0.373 267 H C -1.351 174.027 175.328 0.084 0.000 1.174 267 H CA -0.809 55.405 56.048 0.276 0.000 1.144 267 H CB 1.188 31.111 29.762 0.268 0.000 1.793 267 H HN -0.068 nan 8.280 nan 0.000 0.551 268 W N 0.927 122.367 121.300 0.234 0.000 2.781 268 W HA 0.442 5.100 4.660 -0.003 0.000 0.333 268 W C -0.607 175.948 176.519 0.061 0.000 1.047 268 W CA -0.562 56.832 57.345 0.082 0.000 1.236 268 W CB 1.647 31.194 29.460 0.144 0.000 1.394 268 W HN 0.173 nan 8.180 nan 0.000 0.466 269 V N 4.306 124.173 119.914 -0.078 0.000 2.509 269 V HA 0.468 4.586 4.120 -0.003 0.000 0.284 269 V C -0.245 175.979 176.094 0.217 0.000 1.047 269 V CA -0.844 61.461 62.300 0.007 0.000 0.952 269 V CB 1.302 32.963 31.823 -0.270 0.000 0.988 269 V HN 0.284 nan 8.190 nan 0.000 0.469 270 V N 5.702 125.819 119.914 0.338 0.000 2.384 270 V HA 0.435 4.553 4.120 -0.003 0.000 0.287 270 V C -1.003 175.223 176.094 0.220 0.000 1.020 270 V CA -0.723 61.725 62.300 0.246 0.000 0.850 270 V CB 1.409 33.383 31.823 0.252 0.000 0.987 270 V HN 0.758 nan 8.190 nan 0.000 0.436 271 Y N 5.556 125.865 120.300 0.015 0.000 2.406 271 Y HA 0.575 5.123 4.550 -0.003 0.000 0.340 271 Y C 0.272 176.187 175.900 0.025 0.000 0.975 271 Y CA -1.122 57.003 58.100 0.043 0.000 1.056 271 Y CB 2.052 40.567 38.460 0.093 0.000 1.210 271 Y HN 0.705 nan 8.280 nan 0.000 0.448 272 N N 4.212 122.541 118.700 -0.618 0.000 2.307 272 N HA 0.410 5.149 4.740 -0.003 0.000 0.248 272 N C 0.409 175.426 175.510 -0.821 0.000 1.322 272 N CA 0.309 52.975 53.050 -0.640 0.000 0.861 272 N CB 0.225 38.466 38.487 -0.410 0.000 1.303 272 N HN 0.979 nan 8.380 nan 0.000 0.498 273 A N 2.082 124.133 122.820 -1.281 0.000 5.295 273 A HA -0.335 3.983 4.320 -0.003 0.000 0.313 273 A C 0.782 178.178 177.584 -0.313 0.000 1.912 273 A CA 1.833 53.475 52.037 -0.657 0.000 0.714 273 A CB -1.983 16.793 19.000 -0.373 0.000 1.319 273 A HN 0.631 nan 8.150 nan 0.000 0.375 274 D N 0.752 121.024 120.400 -0.213 0.000 2.328 274 D HA 0.396 5.034 4.640 -0.003 0.000 0.221 274 D C 1.341 177.552 176.300 -0.148 0.000 1.072 274 D CA 1.354 55.275 54.000 -0.131 0.000 0.850 274 D CB -0.538 40.219 40.800 -0.071 0.000 0.922 274 D HN 2.321 nan 8.370 nan 0.000 0.516 275 G N 0.876 109.541 108.800 -0.226 0.000 2.168 275 G HA2 -0.368 3.591 3.960 -0.003 0.000 0.263 275 G HA3 -0.368 3.591 3.960 -0.003 0.000 0.263 275 G C 0.846 175.648 174.900 -0.164 0.000 0.977 275 G CA 0.555 45.535 45.100 -0.199 0.000 0.659 275 G HN 0.494 nan 8.290 nan 0.000 0.533 276 K N -0.685 119.616 120.400 -0.165 0.000 2.438 276 K HA 0.201 4.519 4.320 -0.003 0.000 0.205 276 K C 1.420 177.947 176.600 -0.122 0.000 1.033 276 K CA -0.146 56.072 56.287 -0.115 0.000 1.089 276 K CB 0.397 32.853 32.500 -0.072 0.000 0.857 276 K HN 0.195 nan 8.250 nan 0.000 0.522 277 Q N -0.383 119.284 119.800 -0.222 0.000 2.319 277 Q HA 0.113 4.451 4.340 -0.003 0.000 0.202 277 Q C 1.004 176.934 176.000 -0.117 0.000 0.896 277 Q CA 0.544 56.226 55.803 -0.202 0.000 0.942 277 Q CB 1.062 29.562 28.738 -0.397 0.000 1.083 277 Q HN 0.488 nan 8.270 nan 0.000 0.510 278 G N 1.403 110.139 108.800 -0.105 0.000 2.143 278 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.248 278 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.248 278 G C -0.191 174.816 174.900 0.177 0.000 0.991 278 G CA 0.865 45.987 45.100 0.037 0.000 0.689 278 G HN 0.428 nan 8.290 nan 0.000 0.522 279 Y N -2.542 117.827 120.300 0.115 0.000 2.638 279 Y HA 0.882 5.430 4.550 -0.003 0.000 0.339 279 Y C -0.831 175.119 175.900 0.083 0.000 1.084 279 Y CA -2.639 55.548 58.100 0.146 0.000 1.068 279 Y CB 1.498 40.012 38.460 0.090 0.000 1.294 279 Y HN 0.600 nan 8.280 nan 0.000 0.480 280 L N 1.256 122.687 121.223 0.347 0.000 2.493 280 L HA 0.700 5.038 4.340 -0.003 0.000 0.265 280 L C -1.841 175.145 176.870 0.193 0.000 0.954 280 L CA -0.655 54.205 54.840 0.033 0.000 0.844 280 L CB 2.015 43.772 42.059 -0.504 0.000 1.302 280 L HN 0.981 nan 8.230 nan 0.000 0.405 281 C N 5.432 124.833 119.300 0.169 0.000 2.250 281 C HA 0.580 5.039 4.460 -0.003 0.000 0.319 281 C C -2.484 172.608 174.990 0.171 0.000 1.124 281 C CA -1.276 57.868 59.018 0.209 0.000 1.527 281 C CB 0.314 28.209 27.740 0.257 0.000 2.001 281 C HN 0.552 nan 8.230 nan 0.000 0.435 282 P HA 0.319 nan 4.420 nan 0.000 0.291 282 P C -0.627 177.017 177.300 0.573 0.000 1.378 282 P CA 0.198 63.572 63.100 0.457 0.000 0.853 282 P CB 0.444 32.525 31.700 0.635 0.000 1.002 283 E N 5.765 126.187 120.200 0.371 0.000 2.063 283 E HA 0.266 4.615 4.350 -0.003 0.000 0.265 283 E C -2.278 174.278 176.600 -0.074 0.000 0.919 283 E CA -2.321 54.184 56.400 0.175 0.000 0.756 283 E CB 1.082 30.788 29.700 0.011 0.000 1.120 283 E HN 0.387 nan 8.360 nan 0.000 0.414 284 P HA 0.074 nan 4.420 nan 0.000 0.281 284 P C -1.215 176.144 177.300 0.100 0.000 1.252 284 P CA -0.092 62.472 63.100 -0.893 0.000 0.778 284 P CB 0.546 31.248 31.700 -1.663 0.000 0.895 285 Y N 0.482 120.787 120.300 0.008 0.000 2.462 285 Y HA 0.210 4.758 4.550 -0.003 0.000 0.346 285 Y C 1.886 177.834 175.900 0.079 0.000 0.976 285 Y CA -1.229 56.939 58.100 0.113 0.000 1.044 285 Y CB 1.585 40.105 38.460 0.099 0.000 1.230 285 Y HN 0.348 nan 8.280 nan 0.000 0.455 286 T N -1.984 112.551 114.554 -0.032 0.000 2.985 286 T HA -0.016 4.333 4.350 -0.003 0.000 0.266 286 T C 0.093 174.818 174.700 0.041 0.000 1.076 286 T CA 0.554 62.501 62.100 -0.255 0.000 1.135 286 T CB 0.073 68.577 68.868 -0.608 0.000 0.890 286 T HN 0.528 nan 8.240 nan 0.000 0.480 287 W N 0.775 122.020 121.300 -0.092 0.000 2.864 287 W HA 0.799 5.457 4.660 -0.003 0.000 0.343 287 W C -1.106 175.307 176.519 -0.177 0.000 1.109 287 W CA -3.028 54.239 57.345 -0.130 0.000 1.192 287 W CB 0.883 30.143 29.460 -0.333 0.000 1.426 287 W HN -0.084 nan 8.180 nan 0.000 0.529 288 V N 3.327 123.030 119.914 -0.352 0.000 2.924 288 V HA 0.269 4.387 4.120 -0.003 0.000 0.305 288 V C 0.552 176.385 176.094 -0.435 0.000 1.073 288 V CA 0.090 61.921 62.300 -0.783 0.000 1.098 288 V CB 0.823 31.715 31.823 -1.551 0.000 1.000 288 V HN 0.710 nan 8.190 nan 0.000 0.484 289 T N 6.104 120.485 114.554 -0.287 0.000 2.819 289 T HA -0.045 4.303 4.350 -0.003 0.000 0.282 289 T C 0.952 175.400 174.700 -0.420 0.000 1.013 289 T CA 1.497 63.460 62.100 -0.228 0.000 1.159 289 T CB -0.610 68.160 68.868 -0.162 0.000 1.007 289 T HN 1.061 nan 8.240 nan 0.000 0.514 290 N N 0.813 119.276 118.700 -0.396 0.000 2.741 290 N HA -0.257 4.481 4.740 -0.003 0.000 0.250 290 N C 1.156 176.266 175.510 -0.666 0.000 1.115 290 N CA 0.917 53.695 53.050 -0.454 0.000 0.724 290 N CB -1.184 37.122 38.487 -0.301 0.000 1.090 290 N HN 0.791 nan 8.380 nan 0.000 0.558 291 A N -0.352 121.853 122.820 -1.026 0.000 1.948 291 A HA -0.186 4.132 4.320 -0.003 0.000 0.220 291 A C 2.201 179.244 177.584 -0.902 0.000 1.177 291 A CA 2.342 53.745 52.037 -1.057 0.000 0.636 291 A CB -0.829 17.311 19.000 -1.434 0.000 0.815 291 A HN 0.898 nan 8.150 nan 0.000 0.449 292 V N -2.586 116.666 119.914 -1.104 0.000 2.913 292 V HA -0.090 4.028 4.120 -0.003 0.000 0.260 292 V C 1.165 177.023 176.094 -0.393 0.000 1.098 292 V CA 1.998 63.810 62.300 -0.814 0.000 1.121 292 V CB -0.789 30.275 31.823 -1.264 0.000 0.714 292 V HN 0.507 nan 8.190 nan 0.000 0.487 293 N N 0.008 118.495 118.700 -0.354 0.000 2.187 293 N HA 0.371 5.109 4.740 -0.003 0.000 0.212 293 N C 0.017 175.429 175.510 -0.162 0.000 1.152 293 N CA 0.022 52.963 53.050 -0.181 0.000 0.872 293 N CB 0.819 39.221 38.487 -0.142 0.000 1.025 293 N HN 0.451 nan 8.380 nan 0.000 0.514 294 L N 0.902 121.997 121.223 -0.215 0.000 2.289 294 L HA 0.222 4.560 4.340 -0.003 0.000 0.285 294 L C 0.385 177.202 176.870 -0.089 0.000 1.049 294 L CA -0.565 54.185 54.840 -0.149 0.000 0.804 294 L CB 1.226 43.166 42.059 -0.198 0.000 1.195 294 L HN -0.180 nan 8.230 nan 0.000 0.428 295 D N 4.874 125.249 120.400 -0.041 0.000 2.713 295 D HA 0.379 5.017 4.640 -0.003 0.000 0.229 295 D C -0.749 175.553 176.300 0.003 0.000 1.136 295 D CA 0.265 54.254 54.000 -0.019 0.000 1.010 295 D CB -0.221 40.574 40.800 -0.009 0.000 1.084 295 D HN 0.251 nan 8.370 nan 0.000 0.495 296 L N 1.593 122.817 121.223 0.002 0.000 2.415 296 L HA 0.543 4.881 4.340 -0.003 0.000 0.256 296 L C -2.179 174.707 176.870 0.026 0.000 1.010 296 L CA -1.999 52.863 54.840 0.037 0.000 0.826 296 L CB 2.549 44.667 42.059 0.099 0.000 1.405 296 L HN 0.014 nan 8.230 nan 0.000 0.410 297 P HA 0.138 nan 4.420 nan 0.000 0.274 297 P C 0.297 177.624 177.300 0.044 0.000 1.237 297 P CA -0.454 62.666 63.100 0.034 0.000 0.793 297 P CB 1.051 32.772 31.700 0.035 0.000 0.977 298 S N 0.064 115.783 115.700 0.031 0.000 2.419 298 S HA -0.175 4.293 4.470 -0.003 0.000 0.233 298 S C 1.880 176.519 174.600 0.065 0.000 1.016 298 S CA 1.343 59.562 58.200 0.033 0.000 0.974 298 S CB -1.504 61.707 63.200 0.019 0.000 0.786 298 S HN 0.648 nan 8.310 nan 0.000 0.492 299 S N 2.206 117.944 115.700 0.063 0.000 2.402 299 S HA -0.041 4.427 4.470 -0.003 0.000 0.233 299 S C 1.708 176.376 174.600 0.114 0.000 1.030 299 S CA 1.201 59.443 58.200 0.070 0.000 1.003 299 S CB -0.673 62.556 63.200 0.048 0.000 0.813 299 S HN 0.542 nan 8.310 nan 0.000 0.477 300 L N 1.095 122.412 121.223 0.157 0.000 2.200 300 L HA 0.058 4.397 4.340 -0.003 0.000 0.200 300 L C 3.135 180.273 176.870 0.447 0.000 1.072 300 L CA 1.329 56.340 54.840 0.285 0.000 0.787 300 L CB -0.751 41.478 42.059 0.283 0.000 0.957 300 L HN 0.531 nan 8.230 nan 0.000 0.459 301 T N -3.309 111.398 114.554 0.255 0.000 3.023 301 T HA 0.046 4.394 4.350 -0.003 0.000 0.266 301 T C 1.575 176.386 174.700 0.185 0.000 1.093 301 T CA 0.698 62.859 62.100 0.101 0.000 1.129 301 T CB -0.010 68.776 68.868 -0.136 0.000 0.899 301 T HN 0.463 nan 8.240 nan 0.000 0.491 302 G N 1.314 110.231 108.800 0.196 0.000 2.168 302 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.263 302 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.263 302 G C 0.029 174.943 174.900 0.022 0.000 0.977 302 G CA 0.328 45.504 45.100 0.126 0.000 0.659 302 G HN 0.841 nan 8.290 nan 0.000 0.533 303 L N 0.408 121.618 121.223 -0.021 0.000 2.540 303 L HA 0.406 4.744 4.340 -0.003 0.000 0.276 303 L C 0.572 177.387 176.870 -0.092 0.000 1.212 303 L CA 0.353 55.169 54.840 -0.040 0.000 0.893 303 L CB 0.396 42.356 42.059 -0.165 0.000 1.138 303 L HN 0.416 nan 8.230 nan 0.000 0.491 304 Q N 3.456 123.116 119.800 -0.234 0.000 2.399 304 Q HA 0.654 4.992 4.340 -0.003 0.000 0.276 304 Q C -1.486 174.438 176.000 -0.127 0.000 1.098 304 Q CA -0.993 54.656 55.803 -0.257 0.000 0.827 304 Q CB 2.956 31.376 28.738 -0.530 0.000 1.386 304 Q HN 0.474 nan 8.270 nan 0.000 0.443 305 V N 1.982 121.941 119.914 0.076 0.000 2.588 305 V HA 0.435 4.553 4.120 -0.003 0.000 0.304 305 V C -0.823 175.357 176.094 0.143 0.000 1.042 305 V CA -0.682 61.703 62.300 0.142 0.000 0.877 305 V CB 1.875 33.825 31.823 0.212 0.000 0.996 305 V HN 0.597 nan 8.190 nan 0.000 0.425 306 L N 4.238 125.440 121.223 -0.035 0.000 2.280 306 L HA 0.531 4.869 4.340 -0.003 0.000 0.287 306 L C 0.208 176.886 176.870 -0.320 0.000 1.023 306 L CA -0.499 54.201 54.840 -0.233 0.000 0.819 306 L CB 1.537 43.264 42.059 -0.553 0.000 1.212 306 L HN 0.628 nan 8.230 nan 0.000 0.420 307 E N 4.194 124.308 120.200 -0.142 0.000 2.371 307 E HA 0.255 4.604 4.350 -0.003 0.000 0.257 307 E C -2.282 174.251 176.600 -0.112 0.000 1.134 307 E CA -1.887 54.457 56.400 -0.093 0.000 0.919 307 E CB 0.375 30.059 29.700 -0.025 0.000 1.025 307 E HN 0.262 nan 8.360 nan 0.000 0.438 308 P HA -0.018 nan 4.420 nan 0.000 0.262 308 P C 0.584 177.863 177.300 -0.036 0.000 1.182 308 P CA 1.202 64.285 63.100 -0.028 0.000 0.761 308 P CB 0.288 31.996 31.700 0.014 0.000 0.795 309 G N 1.609 110.383 108.800 -0.043 0.000 2.184 309 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.264 309 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.264 309 G C 0.045 174.914 174.900 -0.053 0.000 0.975 309 G CA -0.133 44.941 45.100 -0.044 0.000 0.642 309 G HN 0.555 nan 8.290 nan 0.000 0.536 310 E N 0.503 120.660 120.200 -0.072 0.000 2.250 310 E HA 0.586 4.934 4.350 -0.003 0.000 0.269 310 E C 0.305 176.851 176.600 -0.091 0.000 1.018 310 E CA -0.224 56.134 56.400 -0.070 0.000 0.873 310 E CB 0.952 30.611 29.700 -0.070 0.000 1.134 310 E HN 0.697 nan 8.360 nan 0.000 0.403 311 E N -0.004 120.151 120.200 -0.075 0.000 2.433 311 E HA 0.615 4.963 4.350 -0.003 0.000 0.278 311 E C -1.240 175.319 176.600 -0.067 0.000 0.976 311 E CA -0.889 55.455 56.400 -0.094 0.000 0.793 311 E CB 2.367 32.021 29.700 -0.078 0.000 1.311 311 E HN 0.309 nan 8.360 nan 0.000 0.460 312 T N 0.095 114.594 114.554 -0.091 0.000 2.932 312 T HA 0.415 4.764 4.350 -0.003 0.000 0.318 312 T C -1.541 173.133 174.700 -0.044 0.000 1.265 312 T CA -0.453 61.628 62.100 -0.032 0.000 1.036 312 T CB 1.977 70.875 68.868 0.051 0.000 1.209 312 T HN 0.471 nan 8.240 nan 0.000 0.484 313 T N 3.147 117.702 114.554 0.002 0.000 2.791 313 T HA 0.698 5.046 4.350 -0.003 0.000 0.288 313 T C -0.288 174.436 174.700 0.039 0.000 0.999 313 T CA -0.487 61.621 62.100 0.013 0.000 0.952 313 T CB 1.076 69.944 68.868 -0.000 0.000 0.938 313 T HN 0.833 nan 8.240 nan 0.000 0.444 314 A N 4.339 127.226 122.820 0.112 0.000 2.252 314 A HA 0.595 4.913 4.320 -0.003 0.000 0.309 314 A C 0.082 177.856 177.584 0.317 0.000 1.285 314 A CA -0.697 51.458 52.037 0.197 0.000 0.900 314 A CB 0.342 19.439 19.000 0.162 0.000 1.157 314 A HN 0.750 nan 8.150 nan 0.000 0.536 315 K N 1.488 122.026 120.400 0.230 0.000 2.138 315 K HA 0.658 4.976 4.320 -0.003 0.000 0.263 315 K C -0.184 176.557 176.600 0.234 0.000 0.965 315 K CA -0.336 55.971 56.287 0.034 0.000 0.868 315 K CB 1.750 34.050 32.500 -0.333 0.000 1.083 315 K HN 0.834 nan 8.250 nan 0.000 0.443 316 S N -0.177 115.677 115.700 0.258 0.000 2.638 316 S HA 0.711 5.180 4.470 -0.003 0.000 0.274 316 S C -1.086 173.657 174.600 0.239 0.000 1.157 316 S CA -0.846 57.425 58.200 0.118 0.000 0.826 316 S CB 1.738 64.859 63.200 -0.132 0.000 1.139 316 S HN 0.642 nan 8.310 nan 0.000 0.474 317 S N 0.033 115.846 115.700 0.189 0.000 2.547 317 S HA 0.710 5.178 4.470 -0.003 0.000 0.270 317 S C -1.483 173.165 174.600 0.081 0.000 1.150 317 S CA -0.968 57.252 58.200 0.033 0.000 0.850 317 S CB 0.687 63.779 63.200 -0.180 0.000 1.118 317 S HN 0.834 nan 8.310 nan 0.000 0.461 318 I N 1.945 122.469 120.570 -0.076 0.000 2.411 318 I HA 0.404 4.572 4.170 -0.003 0.000 0.284 318 I C -0.586 175.459 176.117 -0.120 0.000 1.012 318 I CA -0.300 60.966 61.300 -0.057 0.000 1.119 318 I CB 2.074 40.019 38.000 -0.092 0.000 1.261 318 I HN 0.658 nan 8.210 nan 0.000 0.448 319 T N 6.820 121.321 114.554 -0.088 0.000 2.797 319 T HA 0.598 4.946 4.350 -0.003 0.000 0.279 319 T C -0.314 174.352 174.700 -0.056 0.000 0.991 319 T CA -0.344 61.696 62.100 -0.101 0.000 0.979 319 T CB 1.498 70.308 68.868 -0.097 0.000 0.943 319 T HN 0.136 nan 8.240 nan 0.000 0.444 320 I N 3.189 123.734 120.570 -0.041 0.000 2.362 320 I HA 0.314 4.483 4.170 -0.003 0.000 0.289 320 I C 0.282 176.406 176.117 0.010 0.000 0.994 320 I CA -0.280 61.019 61.300 -0.002 0.000 1.158 320 I CB 1.372 39.389 38.000 0.028 0.000 1.315 320 I HN 0.565 nan 8.210 nan 0.000 0.451 321 E N 6.116 126.332 120.200 0.027 0.000 2.199 321 E HA 0.524 4.872 4.350 -0.003 0.000 0.269 321 E C -1.310 175.339 176.600 0.081 0.000 0.899 321 E CA -0.946 55.477 56.400 0.038 0.000 0.772 321 E CB 2.159 31.868 29.700 0.016 0.000 1.155 321 E HN 0.229 nan 8.360 nan 0.000 0.408 322 L N 2.173 123.447 121.223 0.086 0.000 2.272 322 L HA 0.360 4.698 4.340 -0.003 0.000 0.289 322 L C 0.688 177.625 176.870 0.112 0.000 1.032 322 L CA -0.186 54.723 54.840 0.115 0.000 0.810 322 L CB -0.132 41.987 42.059 0.101 0.000 1.205 322 L HN 0.688 nan 8.230 nan 0.000 0.422 323 N N 0.000 118.803 118.700 0.172 0.000 1.763 323 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 323 N CA 0.000 53.142 53.050 0.153 0.000 0.885 323 N CB 0.000 38.626 38.487 0.232 0.000 1.341 323 N HN 0.000 nan 8.380 nan 0.000 0.667