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 1lo0_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQVS IFcTSSQTIV HTNGNTYLEW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVETEDLGI YYcFQGSHFP DATA SEQUENCE LAFGAGTKLE LKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEXC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.296 176.300 -0.006 0.000 2.045 1 D CA 0.000 54.002 54.000 0.004 0.000 0.868 1 D CB 0.000 40.813 40.800 0.023 0.000 0.688 2 V N 2.120 122.031 119.914 -0.005 0.000 2.383 2 V HA 0.465 4.585 4.120 0.001 0.000 0.275 2 V C -0.080 176.013 176.094 -0.000 0.000 1.036 2 V CA -0.525 61.772 62.300 -0.004 0.000 0.889 2 V CB 0.820 32.647 31.823 0.007 0.000 0.985 2 V HN 0.361 nan 8.190 nan 0.000 0.459 3 L N 5.774 127.006 121.223 0.016 0.000 2.307 3 L HA 0.587 4.928 4.340 0.001 0.000 0.284 3 L C -0.256 176.637 176.870 0.038 0.000 1.023 3 L CA -0.533 54.326 54.840 0.031 0.000 0.810 3 L CB 1.542 43.625 42.059 0.041 0.000 1.231 3 L HN 0.411 nan 8.230 nan 0.000 0.423 4 M N 2.357 121.983 119.600 0.043 0.000 2.209 4 M HA 0.370 4.850 4.480 0.001 0.000 0.355 4 M C -0.279 176.077 176.300 0.093 0.000 1.171 4 M CA -0.231 55.101 55.300 0.054 0.000 1.069 4 M CB 1.135 33.745 32.600 0.017 0.000 1.622 4 M HN 0.454 nan 8.290 nan 0.000 0.459 5 T N 3.555 118.174 114.554 0.108 0.000 2.792 5 T HA 0.492 4.843 4.350 0.001 0.000 0.280 5 T C -0.178 174.616 174.700 0.157 0.000 0.990 5 T CA -0.648 61.525 62.100 0.121 0.000 0.960 5 T CB 1.608 70.538 68.868 0.103 0.000 0.939 5 T HN 0.492 nan 8.240 nan 0.000 0.439 6 Q N 1.853 121.751 119.800 0.163 0.000 2.274 6 Q HA 0.672 5.013 4.340 0.001 0.000 0.260 6 Q C -0.428 175.686 176.000 0.190 0.000 0.974 6 Q CA -0.829 55.097 55.803 0.206 0.000 0.876 6 Q CB 1.780 30.640 28.738 0.204 0.000 1.297 6 Q HN 0.803 nan 8.270 nan 0.000 0.446 7 T N -0.564 114.136 114.554 0.244 0.000 2.952 7 T HA 0.611 4.962 4.350 0.001 0.000 0.305 7 T C -2.798 172.067 174.700 0.275 0.000 1.064 7 T CA -1.798 60.438 62.100 0.227 0.000 1.008 7 T CB 1.964 70.964 68.868 0.220 0.000 1.078 7 T HN 0.291 nan 8.240 nan 0.000 0.459 8 P HA 0.414 nan 4.420 nan 0.000 0.280 8 P C 0.556 177.907 177.300 0.086 0.000 1.272 8 P CA -0.890 62.282 63.100 0.119 0.000 0.819 8 P CB 1.509 33.265 31.700 0.093 0.000 1.122 9 L N -0.857 120.400 121.223 0.056 0.000 2.552 9 L HA 0.067 4.407 4.340 0.001 0.000 0.227 9 L C 1.188 178.074 176.870 0.026 0.000 1.146 9 L CA 1.061 55.925 54.840 0.039 0.000 0.858 9 L CB -0.127 41.943 42.059 0.017 0.000 0.969 9 L HN 0.425 nan 8.230 nan 0.000 0.451 10 S N 0.112 115.829 115.700 0.028 0.000 2.649 10 S HA 0.421 4.891 4.470 0.001 0.000 0.274 10 S C -1.333 173.290 174.600 0.039 0.000 1.176 10 S CA -0.625 57.593 58.200 0.029 0.000 0.988 10 S CB 1.467 64.665 63.200 -0.003 0.000 1.071 10 S HN 0.025 nan 8.310 nan 0.000 0.478 11 L N 7.143 128.396 121.223 0.050 0.000 2.324 11 L HA 0.666 5.006 4.340 0.001 0.000 0.274 11 L C -2.500 174.410 176.870 0.066 0.000 1.012 11 L CA -1.751 53.114 54.840 0.042 0.000 0.859 11 L CB 1.528 43.587 42.059 0.000 0.000 1.224 11 L HN 0.412 nan 8.230 nan 0.000 0.429 12 P HA 0.226 nan 4.420 nan 0.000 0.276 12 P C -0.918 176.442 177.300 0.099 0.000 1.253 12 P CA -0.016 63.166 63.100 0.135 0.000 0.766 12 P CB 1.311 33.117 31.700 0.177 0.000 0.845 13 V N 0.741 120.707 119.914 0.087 0.000 3.040 13 V HA 0.701 4.821 4.120 0.001 0.000 0.312 13 V C -0.312 175.807 176.094 0.042 0.000 1.115 13 V CA -0.917 61.412 62.300 0.048 0.000 0.998 13 V CB 2.030 33.861 31.823 0.014 0.000 1.042 13 V HN 0.383 nan 8.190 nan 0.000 0.433 14 S N 2.701 118.413 115.700 0.020 0.000 2.525 14 S HA 0.705 5.175 4.470 0.001 0.000 0.290 14 S C -0.186 174.412 174.600 -0.003 0.000 1.152 14 S CA -0.641 57.564 58.200 0.008 0.000 1.072 14 S CB 1.257 64.459 63.200 0.003 0.000 1.027 14 S HN 0.741 nan 8.310 nan 0.000 0.500 15 L N 2.106 123.327 121.223 -0.004 0.000 2.514 15 L HA 0.315 4.655 4.340 0.001 0.000 0.280 15 L C 1.579 178.437 176.870 -0.019 0.000 1.223 15 L CA 0.691 55.525 54.840 -0.010 0.000 0.864 15 L CB -0.194 41.861 42.059 -0.006 0.000 1.118 15 L HN 1.072 nan 8.230 nan 0.000 0.494 16 G N 0.946 109.729 108.800 -0.030 0.000 2.234 16 G HA2 -0.226 3.735 3.960 0.001 0.000 0.235 16 G HA3 -0.226 3.735 3.960 0.001 0.000 0.235 16 G C 0.087 174.959 174.900 -0.046 0.000 0.997 16 G CA -0.153 44.925 45.100 -0.036 0.000 0.623 16 G HN 0.622 nan 8.290 nan 0.000 0.514 17 D N 0.746 121.120 120.400 -0.045 0.000 2.382 17 D HA 0.406 5.047 4.640 0.001 0.000 0.240 17 D C 0.652 176.905 176.300 -0.078 0.000 1.146 17 D CA 0.312 54.282 54.000 -0.050 0.000 0.897 17 D CB 0.707 41.484 40.800 -0.038 0.000 1.197 17 D HN 0.547 nan 8.370 nan 0.000 0.432 18 Q N 1.084 120.838 119.800 -0.076 0.000 2.340 18 Q HA 0.464 4.804 4.340 0.001 0.000 0.259 18 Q C -1.014 174.924 176.000 -0.104 0.000 0.964 18 Q CA -0.679 55.064 55.803 -0.100 0.000 0.900 18 Q CB 0.981 29.672 28.738 -0.078 0.000 1.228 18 Q HN 0.377 nan 8.270 nan 0.000 0.449 19 V N 0.590 120.413 119.914 -0.152 0.000 2.960 19 V HA 0.847 4.967 4.120 0.001 0.000 0.315 19 V C -0.828 175.121 176.094 -0.242 0.000 1.087 19 V CA -0.599 61.599 62.300 -0.170 0.000 0.982 19 V CB 2.310 34.023 31.823 -0.183 0.000 1.039 19 V HN 0.678 nan 8.190 nan 0.000 0.437 20 S N 2.951 118.482 115.700 -0.283 0.000 2.571 20 S HA 0.749 5.219 4.470 0.001 0.000 0.284 20 S C -0.734 173.342 174.600 -0.875 0.000 1.128 20 S CA -0.440 57.474 58.200 -0.476 0.000 0.970 20 S CB 1.289 64.333 63.200 -0.260 0.000 1.039 20 S HN 0.745 nan 8.310 nan 0.000 0.485 21 I N 3.229 123.210 120.570 -0.981 0.000 2.530 21 I HA 0.548 4.718 4.170 0.001 0.000 0.297 21 I C -1.232 174.331 176.117 -0.924 0.000 1.011 21 I CA -0.720 60.053 61.300 -0.878 0.000 1.107 21 I CB 1.433 39.136 38.000 -0.495 0.000 1.285 21 I HN 0.516 nan 8.210 nan 0.000 0.436 22 F N 4.153 124.203 119.950 0.167 0.000 2.523 22 F HA 0.640 5.167 4.527 0.001 0.000 0.329 22 F C -0.021 176.016 175.800 0.394 0.000 1.061 22 F CA -0.855 57.307 58.000 0.271 0.000 0.967 22 F CB 1.603 40.691 39.000 0.147 0.000 1.218 22 F HN 0.324 nan 8.300 nan 0.000 0.480 23 c N 1.157 120.108 118.600 0.585 0.000 2.642 23 c HA 0.762 5.332 4.570 0.001 0.000 0.344 23 c C -1.068 173.251 174.090 0.381 0.000 1.110 23 c CA -0.097 56.475 56.329 0.406 0.000 1.298 23 c CB 0.614 43.289 42.510 0.275 0.000 1.827 23 c HN 0.902 nan 8.230 nan 0.000 0.467 24 T N 4.392 119.105 114.554 0.265 0.000 2.824 24 T HA 0.625 4.975 4.350 0.001 0.000 0.282 24 T C -0.149 174.664 174.700 0.188 0.000 0.993 24 T CA -0.313 61.921 62.100 0.222 0.000 0.967 24 T CB 1.573 70.523 68.868 0.137 0.000 0.960 24 T HN 0.927 nan 8.240 nan 0.000 0.441 25 S N 1.178 117.010 115.700 0.220 0.000 2.578 25 S HA 0.324 4.794 4.470 0.001 0.000 0.283 25 S C 1.544 176.205 174.600 0.102 0.000 1.195 25 S CA -0.524 57.765 58.200 0.149 0.000 1.050 25 S CB 1.351 64.664 63.200 0.190 0.000 1.012 25 S HN 0.740 nan 8.310 nan 0.000 0.511 26 S N 1.007 116.745 115.700 0.064 0.000 2.465 26 S HA -0.081 4.389 4.470 0.001 0.000 0.241 26 S C 0.601 175.222 174.600 0.036 0.000 1.000 26 S CA 0.711 58.937 58.200 0.043 0.000 0.964 26 S CB -0.934 62.282 63.200 0.027 0.000 0.763 26 S HN 0.985 nan 8.310 nan 0.000 0.512 27 Q N -0.663 119.167 119.800 0.050 0.000 2.804 27 Q HA 0.352 4.692 4.340 0.001 0.000 0.302 27 Q C -1.165 174.888 176.000 0.088 0.000 0.885 27 Q CA -0.912 54.916 55.803 0.043 0.000 0.759 27 Q CB 0.123 28.859 28.738 -0.003 0.000 1.465 27 Q HN 0.195 nan 8.270 nan 0.000 0.432 28 T N -0.523 114.083 114.554 0.087 0.000 2.939 28 T HA 0.299 4.649 4.350 0.001 0.000 0.319 28 T C 0.784 175.615 174.700 0.219 0.000 1.082 28 T CA -0.010 62.175 62.100 0.143 0.000 1.133 28 T CB -0.252 68.681 68.868 0.108 0.000 1.019 28 T HN 0.613 nan 8.240 nan 0.000 0.548 29 I N -0.689 120.013 120.570 0.219 0.000 2.954 29 I HA 0.539 4.710 4.170 0.001 0.000 0.312 29 I C -1.000 175.105 176.117 -0.021 0.000 1.391 29 I CA -1.156 60.219 61.300 0.125 0.000 0.906 29 I CB 0.606 38.590 38.000 -0.028 0.000 2.079 29 I HN 0.284 nan 8.210 nan 0.000 0.618 30 V N 2.918 122.854 119.914 0.036 0.000 2.384 30 V HA 0.338 4.459 4.120 0.001 0.000 0.287 30 V C 0.451 176.502 176.094 -0.071 0.000 1.020 30 V CA -0.454 61.836 62.300 -0.017 0.000 0.850 30 V CB 1.281 33.130 31.823 0.044 0.000 0.987 30 V HN 0.522 nan 8.190 nan 0.000 0.436 31 H N 3.363 122.337 119.070 -0.160 0.000 2.730 31 H HA 0.027 4.583 4.556 0.001 0.000 0.376 31 H C 1.413 176.739 175.328 -0.004 0.000 1.299 31 H CA 0.961 56.954 56.048 -0.092 0.000 1.447 31 H CB 1.702 31.523 29.762 0.098 0.000 1.493 31 H HN 0.824 nan 8.280 nan 0.000 0.619 32 T N -0.914 113.598 114.554 -0.069 0.000 3.035 32 T HA -0.140 4.211 4.350 0.001 0.000 0.268 32 T C 1.192 176.025 174.700 0.222 0.000 1.109 32 T CA 1.077 63.223 62.100 0.076 0.000 1.119 32 T CB -0.432 68.429 68.868 -0.013 0.000 0.900 32 T HN 0.761 nan 8.240 nan 0.000 0.503 33 N N 0.541 119.504 118.700 0.438 0.000 2.398 33 N HA 0.279 5.020 4.740 0.001 0.000 0.188 33 N C 1.588 177.162 175.510 0.107 0.000 1.122 33 N CA 0.156 53.331 53.050 0.208 0.000 0.866 33 N CB -0.107 38.459 38.487 0.131 0.000 0.970 33 N HN 0.501 nan 8.380 nan 0.000 0.462 34 G N 0.357 109.222 108.800 0.108 0.000 2.199 34 G HA2 -0.256 3.705 3.960 0.001 0.000 0.254 34 G HA3 -0.256 3.705 3.960 0.001 0.000 0.254 34 G C -0.416 174.469 174.900 -0.026 0.000 0.982 34 G CA -0.296 44.827 45.100 0.038 0.000 0.632 34 G HN 0.432 nan 8.290 nan 0.000 0.529 35 N N 0.779 119.424 118.700 -0.091 0.000 2.509 35 N HA 0.477 5.218 4.740 0.001 0.000 0.287 35 N C -0.476 174.799 175.510 -0.392 0.000 1.121 35 N CA 0.255 53.125 53.050 -0.300 0.000 0.977 35 N CB 1.194 39.361 38.487 -0.533 0.000 1.167 35 N HN 0.094 nan 8.380 nan 0.000 0.476 36 T N 2.533 116.868 114.554 -0.364 0.000 2.781 36 T HA 0.206 4.556 4.350 0.001 0.000 0.305 36 T C -0.051 174.402 174.700 -0.412 0.000 1.001 36 T CA -0.254 61.673 62.100 -0.287 0.000 0.950 36 T CB -0.273 68.537 68.868 -0.097 0.000 0.955 36 T HN 0.246 nan 8.240 nan 0.000 0.471 37 Y N 3.349 123.550 120.300 -0.164 0.000 2.724 37 Y HA 0.351 4.902 4.550 0.001 0.000 0.354 37 Y C 0.201 175.952 175.900 -0.248 0.000 1.270 37 Y CA -0.930 57.077 58.100 -0.156 0.000 1.902 37 Y CB -0.341 38.023 38.460 -0.160 0.000 1.981 37 Y HN 0.471 nan 8.280 nan 0.000 0.428 38 L N 1.859 122.966 121.223 -0.193 0.000 2.265 38 L HA 0.464 4.804 4.340 0.001 0.000 0.289 38 L C -0.548 176.243 176.870 -0.132 0.000 1.033 38 L CA -0.183 54.460 54.840 -0.328 0.000 0.814 38 L CB 0.805 42.488 42.059 -0.626 0.000 1.203 38 L HN 0.287 nan 8.230 nan 0.000 0.423 39 E N 3.469 123.630 120.200 -0.065 0.000 2.244 39 E HA 0.426 4.777 4.350 0.001 0.000 0.266 39 E C -1.796 174.649 176.600 -0.258 0.000 0.914 39 E CA -0.371 56.003 56.400 -0.045 0.000 0.794 39 E CB 1.470 31.231 29.700 0.102 0.000 1.210 39 E HN 0.486 nan 8.360 nan 0.000 0.414 40 W N 1.538 122.713 121.300 -0.210 0.000 2.587 40 W HA 0.438 5.098 4.660 0.001 0.000 0.324 40 W C -1.044 175.260 176.519 -0.358 0.000 1.040 40 W CA -0.355 56.944 57.345 -0.076 0.000 1.222 40 W CB 1.015 30.507 29.460 0.053 0.000 1.381 40 W HN 0.443 nan 8.180 nan 0.000 0.483 41 Y N 3.188 123.748 120.300 0.433 0.000 2.462 41 Y HA 0.604 5.155 4.550 0.001 0.000 0.346 41 Y C -0.561 175.470 175.900 0.217 0.000 0.976 41 Y CA -1.380 56.880 58.100 0.267 0.000 1.044 41 Y CB 1.752 40.342 38.460 0.216 0.000 1.230 41 Y HN 0.180 nan 8.280 nan 0.000 0.455 42 L N 3.169 124.473 121.223 0.135 0.000 2.341 42 L HA 0.562 4.902 4.340 0.001 0.000 0.278 42 L C -1.008 175.834 176.870 -0.046 0.000 1.005 42 L CA -0.563 54.153 54.840 -0.208 0.000 0.818 42 L CB 1.889 43.645 42.059 -0.505 0.000 1.259 42 L HN 0.737 nan 8.230 nan 0.000 0.418 43 Q N 3.663 123.448 119.800 -0.026 0.000 2.341 43 Q HA 0.396 4.737 4.340 0.001 0.000 0.268 43 Q C -1.108 174.883 176.000 -0.015 0.000 1.013 43 Q CA -0.875 54.952 55.803 0.040 0.000 0.798 43 Q CB 1.414 30.254 28.738 0.171 0.000 1.253 43 Q HN 0.584 nan 8.270 nan 0.000 0.457 44 K N 4.841 125.232 120.400 -0.016 0.000 2.218 44 K HA 0.350 4.671 4.320 0.001 0.000 0.276 44 K C -2.396 174.212 176.600 0.013 0.000 1.022 44 K CA -1.902 54.381 56.287 -0.007 0.000 0.946 44 K CB 0.812 33.311 32.500 -0.002 0.000 1.000 44 K HN 0.406 nan 8.250 nan 0.000 0.468 45 P HA -0.036 nan 4.420 nan 0.000 0.261 45 P C 0.362 177.673 177.300 0.018 0.000 1.173 45 P CA 0.940 64.055 63.100 0.025 0.000 0.760 45 P CB 0.448 32.165 31.700 0.029 0.000 0.783 46 G N 2.261 111.070 108.800 0.017 0.000 2.205 46 G HA2 -0.236 3.725 3.960 0.001 0.000 0.261 46 G HA3 -0.236 3.725 3.960 0.001 0.000 0.261 46 G C 0.036 174.938 174.900 0.004 0.000 0.980 46 G CA 0.052 45.157 45.100 0.010 0.000 0.632 46 G HN 0.619 nan 8.290 nan 0.000 0.533 47 Q N 0.122 119.924 119.800 0.004 0.000 2.378 47 Q HA 0.663 5.003 4.340 0.001 0.000 0.276 47 Q C 0.393 176.387 176.000 -0.009 0.000 1.083 47 Q CA -0.237 55.564 55.803 -0.002 0.000 0.856 47 Q CB 1.768 30.507 28.738 0.002 0.000 1.383 47 Q HN 0.529 nan 8.270 nan 0.000 0.458 48 S N 0.112 115.800 115.700 -0.019 0.000 2.614 48 S HA 0.447 4.917 4.470 0.001 0.000 0.265 48 S C -2.428 172.156 174.600 -0.027 0.000 1.303 48 S CA -1.167 57.009 58.200 -0.040 0.000 1.000 48 S CB 0.236 63.407 63.200 -0.049 0.000 0.935 48 S HN 0.257 nan 8.310 nan 0.000 0.551 49 P HA 0.296 nan 4.420 nan 0.000 0.271 49 P C -0.849 176.487 177.300 0.060 0.000 1.218 49 P CA -0.293 62.807 63.100 0.000 0.000 0.780 49 P CB 0.339 31.972 31.700 -0.112 0.000 0.901 50 K N 1.883 122.364 120.400 0.135 0.000 2.378 50 K HA 0.406 4.726 4.320 0.001 0.000 0.252 50 K C -0.808 175.902 176.600 0.184 0.000 0.931 50 K CA -1.157 55.211 56.287 0.135 0.000 0.794 50 K CB 1.806 34.341 32.500 0.059 0.000 1.181 50 K HN 0.259 nan 8.250 nan 0.000 0.425 51 L N 3.950 125.242 121.223 0.115 0.000 2.499 51 L HA 0.036 4.376 4.340 0.001 0.000 0.273 51 L C 0.191 177.042 176.870 -0.032 0.000 1.195 51 L CA 0.710 55.466 54.840 -0.139 0.000 0.882 51 L CB 0.121 41.955 42.059 -0.376 0.000 1.133 51 L HN 0.755 nan 8.230 nan 0.000 0.483 52 L N 4.990 126.173 121.223 -0.066 0.000 2.519 52 L HA 0.327 4.667 4.340 0.001 0.000 0.194 52 L C -0.111 176.838 176.870 0.132 0.000 1.072 52 L CA -0.085 54.763 54.840 0.013 0.000 0.845 52 L CB 0.203 42.241 42.059 -0.035 0.000 1.138 52 L HN 0.423 nan 8.230 nan 0.000 0.487 53 I N -0.168 120.481 120.570 0.133 0.000 2.582 53 I HA 0.296 4.467 4.170 0.001 0.000 0.292 53 I C -1.115 175.098 176.117 0.160 0.000 1.066 53 I CA -0.636 60.765 61.300 0.168 0.000 1.053 53 I CB 1.866 40.001 38.000 0.226 0.000 1.241 53 I HN 0.022 nan 8.210 nan 0.000 0.421 54 Y N 2.283 122.628 120.300 0.075 0.000 2.570 54 Y HA 0.568 5.119 4.550 0.001 0.000 0.345 54 Y C 0.269 176.204 175.900 0.059 0.000 1.014 54 Y CA -1.732 56.394 58.100 0.044 0.000 1.063 54 Y CB 1.007 39.487 38.460 0.034 0.000 1.272 54 Y HN 0.551 nan 8.280 nan 0.000 0.477 55 K N 2.247 122.712 120.400 0.107 0.000 3.311 55 K HA -0.245 4.076 4.320 0.001 0.000 0.270 55 K C 0.279 176.830 176.600 -0.081 0.000 0.927 55 K CA 0.886 57.146 56.287 -0.045 0.000 0.706 55 K CB -1.379 31.099 32.500 -0.037 0.000 1.418 55 K HN 0.878 nan 8.250 nan 0.000 0.459 56 V N -2.999 116.905 119.914 -0.016 0.000 0.558 56 V HA -0.468 3.653 4.120 0.001 0.000 0.092 56 V C 1.205 177.366 176.094 0.112 0.000 2.022 56 V CA 2.622 64.980 62.300 0.097 0.000 3.478 56 V CB -1.358 30.547 31.823 0.136 0.000 0.770 56 V HN 0.820 nan 8.190 nan 0.000 0.801 57 S N -0.756 114.939 115.700 -0.007 0.000 2.730 57 S HA 0.301 4.771 4.470 0.001 0.000 0.244 57 S C 0.099 174.619 174.600 -0.133 0.000 1.022 57 S CA -0.096 58.085 58.200 -0.032 0.000 1.014 57 S CB 0.033 63.229 63.200 -0.007 0.000 0.963 57 S HN 0.705 nan 8.310 nan 0.000 0.540 58 N N 2.972 121.471 118.700 -0.335 0.000 2.439 58 N HA 0.207 4.947 4.740 0.001 0.000 0.249 58 N C -0.611 174.695 175.510 -0.340 0.000 1.003 58 N CA -0.233 52.503 53.050 -0.523 0.000 0.942 58 N CB 1.426 39.162 38.487 -1.252 0.000 1.115 58 N HN 0.401 nan 8.380 nan 0.000 0.505 59 R N 2.388 122.856 120.500 -0.053 0.000 2.442 59 R HA 0.084 4.424 4.340 0.001 0.000 0.291 59 R C -0.388 176.077 176.300 0.275 0.000 1.069 59 R CA -0.341 55.824 56.100 0.109 0.000 1.022 59 R CB 0.293 30.653 30.300 0.100 0.000 0.976 59 R HN 0.293 nan 8.270 nan 0.000 0.443 60 F N 3.831 123.904 119.950 0.204 0.000 2.484 60 F HA 0.064 4.592 4.527 0.001 0.000 0.360 60 F C 0.119 175.995 175.800 0.127 0.000 1.101 60 F CA -0.304 57.842 58.000 0.243 0.000 1.251 60 F CB 0.741 39.839 39.000 0.163 0.000 1.132 60 F HN 0.615 nan 8.300 nan 0.000 0.570 61 S N 3.749 119.088 115.700 -0.601 0.000 2.575 61 S HA 0.386 4.856 4.470 0.001 0.000 0.295 61 S C 1.035 175.325 174.600 -0.517 0.000 1.267 61 S CA -0.001 57.901 58.200 -0.497 0.000 1.074 61 S CB 0.255 63.174 63.200 -0.469 0.000 0.829 61 S HN 1.839 nan 8.310 nan 0.000 0.497 62 G N 1.486 110.154 108.800 -0.220 0.000 2.254 62 G HA2 -0.242 3.718 3.960 0.001 0.000 0.225 62 G HA3 -0.242 3.718 3.960 0.001 0.000 0.225 62 G C 0.047 174.925 174.900 -0.038 0.000 1.003 62 G CA -0.213 44.812 45.100 -0.125 0.000 0.622 62 G HN 1.148 nan 8.290 nan 0.000 0.507 63 V N 3.100 123.003 119.914 -0.018 0.000 2.555 63 V HA 0.403 4.524 4.120 0.001 0.000 0.286 63 V C -1.301 174.863 176.094 0.118 0.000 1.044 63 V CA -1.007 61.314 62.300 0.035 0.000 1.026 63 V CB 1.099 32.952 31.823 0.049 0.000 0.981 63 V HN 0.175 nan 8.190 nan 0.000 0.480 64 P HA 0.071 nan 4.420 nan 0.000 0.266 64 P C 0.094 177.566 177.300 0.286 0.000 1.195 64 P CA 0.004 63.273 63.100 0.281 0.000 0.768 64 P CB 0.426 32.363 31.700 0.396 0.000 0.838 65 D N 1.393 121.874 120.400 0.136 0.000 2.354 65 D HA -0.170 4.470 4.640 0.001 0.000 0.216 65 D C 1.700 178.018 176.300 0.030 0.000 0.970 65 D CA 0.956 55.003 54.000 0.078 0.000 0.905 65 D CB -0.215 40.606 40.800 0.034 0.000 0.903 65 D HN 0.495 nan 8.370 nan 0.000 0.508 66 R N -0.272 120.211 120.500 -0.029 0.000 2.276 66 R HA 0.036 4.376 4.340 0.001 0.000 0.203 66 R C -0.069 176.021 176.300 -0.350 0.000 1.017 66 R CA 0.247 56.215 56.100 -0.220 0.000 1.010 66 R CB -0.291 29.808 30.300 -0.334 0.000 0.900 66 R HN 0.039 nan 8.270 nan 0.000 0.469 67 F N 1.823 121.759 119.950 -0.023 0.000 2.399 67 F HA 0.384 4.912 4.527 0.001 0.000 0.334 67 F C 0.388 176.154 175.800 -0.058 0.000 1.097 67 F CA -0.434 57.541 58.000 -0.043 0.000 1.076 67 F CB 1.799 40.806 39.000 0.011 0.000 1.162 67 F HN 0.061 nan 8.300 nan 0.000 0.495 68 S N 0.896 116.629 115.700 0.055 0.000 2.535 68 S HA 0.808 5.279 4.470 0.001 0.000 0.272 68 S C -0.871 173.680 174.600 -0.081 0.000 1.149 68 S CA -0.871 57.327 58.200 -0.003 0.000 0.888 68 S CB 1.332 64.516 63.200 -0.027 0.000 1.110 68 S HN 0.980 nan 8.310 nan 0.000 0.463 69 G N 0.598 109.374 108.800 -0.041 0.000 2.432 69 G HA2 0.820 4.780 3.960 0.001 0.000 0.331 69 G HA3 0.820 4.780 3.960 0.001 0.000 0.331 69 G C -0.489 174.443 174.900 0.053 0.000 1.170 69 G CA -0.355 44.731 45.100 -0.023 0.000 0.943 69 G HN 1.784 nan 8.290 nan 0.000 0.483 70 S N -1.075 114.700 115.700 0.125 0.000 2.661 70 S HA 0.944 5.415 4.470 0.001 0.000 0.268 70 S C -0.100 174.634 174.600 0.223 0.000 1.162 70 S CA 0.108 58.388 58.200 0.133 0.000 0.817 70 S CB 1.478 64.713 63.200 0.059 0.000 1.141 70 S HN 2.627 nan 8.310 nan 0.000 0.477 71 G N -0.214 108.662 108.800 0.126 0.000 2.371 71 G HA2 0.489 4.450 3.960 0.001 0.000 0.663 71 G HA3 0.489 4.450 3.960 0.001 0.000 0.663 71 G C -0.605 174.246 174.900 -0.082 0.000 1.311 71 G CA 0.309 45.403 45.100 -0.009 0.000 0.985 71 G HN 2.469 nan 8.290 nan 0.000 0.566 72 S N -1.733 113.710 115.700 -0.428 0.000 2.627 72 S HA 0.888 5.358 4.470 0.001 0.000 0.268 72 S C 1.184 175.543 174.600 -0.402 0.000 1.130 72 S CA 0.700 58.748 58.200 -0.253 0.000 0.819 72 S CB 1.137 64.288 63.200 -0.081 0.000 1.100 72 S HN 3.070 nan 8.310 nan 0.000 0.465 73 G N 1.610 110.343 108.800 -0.112 0.000 2.815 73 G HA2 -0.368 3.592 3.960 0.001 0.000 0.326 73 G HA3 -0.368 3.592 3.960 0.001 0.000 0.326 73 G C 0.908 175.794 174.900 -0.023 0.000 1.191 73 G CA 1.896 46.964 45.100 -0.054 0.000 0.965 73 G HN 2.355 nan 8.290 nan 0.000 0.564 74 T N -2.569 111.893 114.554 -0.153 0.000 3.043 74 T HA 0.421 4.772 4.350 0.001 0.000 0.272 74 T C -0.122 174.483 174.700 -0.159 0.000 0.990 74 T CA 0.933 63.029 62.100 -0.006 0.000 0.897 74 T CB 0.681 69.570 68.868 0.034 0.000 1.111 74 T HN 0.442 nan 8.240 nan 0.000 0.529 75 D N 1.399 121.474 120.400 -0.542 0.000 2.440 75 D HA 0.501 5.141 4.640 0.001 0.000 0.239 75 D C -1.267 174.614 176.300 -0.698 0.000 1.084 75 D CA -0.241 53.523 54.000 -0.393 0.000 0.843 75 D CB 1.251 41.934 40.800 -0.195 0.000 1.097 75 D HN 0.271 nan 8.370 nan 0.000 0.531 76 F N 0.301 120.384 119.950 0.222 0.000 2.563 76 F HA 0.462 4.990 4.527 0.001 0.000 0.316 76 F C 0.603 176.665 175.800 0.436 0.000 1.076 76 F CA -0.627 57.554 58.000 0.302 0.000 0.921 76 F CB 2.273 41.452 39.000 0.299 0.000 1.209 76 F HN -0.102 nan 8.300 nan 0.000 0.462 77 T N 3.051 117.895 114.554 0.483 0.000 2.893 77 T HA 0.578 4.928 4.350 0.001 0.000 0.293 77 T C -1.639 172.922 174.700 -0.232 0.000 1.027 77 T CA -0.544 61.663 62.100 0.178 0.000 0.988 77 T CB 2.053 71.004 68.868 0.140 0.000 1.043 77 T HN 0.437 nan 8.240 nan 0.000 0.461 78 L N 3.052 123.809 121.223 -0.777 0.000 2.322 78 L HA 0.819 5.160 4.340 0.001 0.000 0.281 78 L C -0.562 175.941 176.870 -0.612 0.000 1.014 78 L CA -0.538 53.682 54.840 -1.034 0.000 0.815 78 L CB 1.245 42.221 42.059 -1.805 0.000 1.247 78 L HN 0.570 nan 8.230 nan 0.000 0.421 79 K N 5.147 125.306 120.400 -0.401 0.000 2.259 79 K HA 0.740 5.061 4.320 0.001 0.000 0.252 79 K C -1.669 174.752 176.600 -0.297 0.000 0.936 79 K CA -0.287 55.817 56.287 -0.304 0.000 0.810 79 K CB 1.316 33.698 32.500 -0.198 0.000 1.143 79 K HN 0.605 nan 8.250 nan 0.000 0.427 80 I N 4.237 124.608 120.570 -0.332 0.000 2.468 80 I HA 0.131 4.302 4.170 0.001 0.000 0.284 80 I C 0.673 176.610 176.117 -0.300 0.000 1.038 80 I CA -0.601 60.440 61.300 -0.432 0.000 1.083 80 I CB 2.049 39.754 38.000 -0.491 0.000 1.223 80 I HN 0.914 nan 8.210 nan 0.000 0.443 81 S N 4.773 120.316 115.700 -0.262 0.000 2.423 81 S HA -0.047 4.423 4.470 0.001 0.000 0.231 81 S C 1.044 175.554 174.600 -0.150 0.000 1.014 81 S CA 0.669 58.765 58.200 -0.172 0.000 0.965 81 S CB 0.054 63.173 63.200 -0.135 0.000 0.785 81 S HN 0.724 nan 8.310 nan 0.000 0.495 82 R N 0.710 121.103 120.500 -0.179 0.000 2.810 82 R HA 0.383 4.723 4.340 0.001 0.000 0.280 82 R C -1.726 174.487 176.300 -0.144 0.000 1.517 82 R CA -0.312 55.711 56.100 -0.129 0.000 1.063 82 R CB 1.363 31.606 30.300 -0.095 0.000 1.275 82 R HN 0.135 nan 8.270 nan 0.000 0.464 83 V N 4.291 124.129 119.914 -0.127 0.000 2.617 83 V HA 0.018 4.138 4.120 0.001 0.000 0.304 83 V C 0.503 176.569 176.094 -0.047 0.000 1.040 83 V CA 0.690 62.931 62.300 -0.098 0.000 1.149 83 V CB 0.893 32.677 31.823 -0.065 0.000 0.914 83 V HN 0.645 nan 8.190 nan 0.000 0.487 84 E N 2.145 122.336 120.200 -0.015 0.000 2.249 84 E HA 0.247 4.597 4.350 0.001 0.000 0.263 84 E C 0.871 177.500 176.600 0.048 0.000 0.950 84 E CA -0.503 55.908 56.400 0.017 0.000 0.827 84 E CB 1.734 31.453 29.700 0.033 0.000 1.220 84 E HN 0.606 nan 8.360 nan 0.000 0.411 85 T N 0.576 115.155 114.554 0.043 0.000 2.803 85 T HA -0.143 4.208 4.350 0.001 0.000 0.269 85 T C 1.223 175.966 174.700 0.072 0.000 1.052 85 T CA 1.393 63.522 62.100 0.048 0.000 1.136 85 T CB 0.082 68.969 68.868 0.031 0.000 0.864 85 T HN 0.237 nan 8.240 nan 0.000 0.467 86 E N 1.038 121.288 120.200 0.083 0.000 2.338 86 E HA -0.080 4.271 4.350 0.001 0.000 0.197 86 E C 1.602 178.295 176.600 0.154 0.000 1.007 86 E CA 0.685 57.146 56.400 0.102 0.000 0.849 86 E CB -0.209 29.552 29.700 0.101 0.000 0.774 86 E HN 0.629 nan 8.360 nan 0.000 0.506 87 D N -0.030 120.492 120.400 0.204 0.000 2.347 87 D HA -0.021 4.619 4.640 0.001 0.000 0.215 87 D C 0.703 177.194 176.300 0.318 0.000 0.976 87 D CA 0.143 54.347 54.000 0.340 0.000 0.884 87 D CB 0.130 41.126 40.800 0.327 0.000 0.915 87 D HN 0.175 nan 8.370 nan 0.000 0.526 88 L N 0.515 121.855 121.223 0.196 0.000 2.490 88 L HA 0.359 4.700 4.340 0.001 0.000 0.274 88 L C 1.290 178.240 176.870 0.132 0.000 1.201 88 L CA 0.332 55.277 54.840 0.175 0.000 0.869 88 L CB 0.512 42.638 42.059 0.111 0.000 1.123 88 L HN 0.094 nan 8.230 nan 0.000 0.484 89 G N 3.357 112.245 108.800 0.146 0.000 2.350 89 G HA2 0.124 4.084 3.960 0.001 0.000 0.276 89 G HA3 0.124 4.084 3.960 0.001 0.000 0.276 89 G C -1.884 173.058 174.900 0.070 0.000 1.313 89 G CA -0.739 44.393 45.100 0.053 0.000 0.903 89 G HN 0.596 nan 8.290 nan 0.000 0.490 90 I N -0.012 120.536 120.570 -0.036 0.000 2.377 90 I HA 0.746 4.917 4.170 0.001 0.000 0.293 90 I C -1.095 174.914 176.117 -0.179 0.000 0.987 90 I CA -1.181 60.079 61.300 -0.067 0.000 1.185 90 I CB 1.089 38.972 38.000 -0.195 0.000 1.341 90 I HN 0.486 nan 8.210 nan 0.000 0.455 91 Y N 6.423 126.675 120.300 -0.080 0.000 2.360 91 Y HA 0.493 5.043 4.550 0.001 0.000 0.337 91 Y C -1.017 174.921 175.900 0.063 0.000 1.039 91 Y CA -0.260 57.912 58.100 0.119 0.000 1.109 91 Y CB 1.287 39.886 38.460 0.233 0.000 1.201 91 Y HN 0.381 nan 8.280 nan 0.000 0.458 92 Y N 1.586 122.173 120.300 0.480 0.000 2.409 92 Y HA 0.534 5.084 4.550 0.001 0.000 0.343 92 Y C 0.079 176.143 175.900 0.273 0.000 0.973 92 Y CA -1.321 57.001 58.100 0.369 0.000 1.064 92 Y CB 1.396 40.047 38.460 0.319 0.000 1.207 92 Y HN 0.759 nan 8.280 nan 0.000 0.452 93 c N 1.780 120.439 118.600 0.099 0.000 2.358 93 c HA 0.881 5.452 4.570 0.001 0.000 0.354 93 c C -0.785 173.320 174.090 0.025 0.000 1.183 93 c CA -1.131 54.912 56.329 -0.477 0.000 2.150 93 c CB 0.709 42.562 42.510 -1.095 0.000 2.361 93 c HN 0.809 nan 8.230 nan 0.000 0.535 94 F N 1.810 121.580 119.950 -0.301 0.000 2.619 94 F HA 0.640 5.168 4.527 0.001 0.000 0.308 94 F C -1.229 174.372 175.800 -0.332 0.000 1.097 94 F CA -0.407 57.410 58.000 -0.306 0.000 0.953 94 F CB 1.846 40.646 39.000 -0.334 0.000 1.287 94 F HN 0.880 nan 8.300 nan 0.000 0.446 95 Q N 2.903 121.868 119.800 -1.392 0.000 2.337 95 Q HA 0.691 5.031 4.340 0.001 0.000 0.270 95 Q C -0.837 174.279 176.000 -1.475 0.000 1.043 95 Q CA -0.610 54.546 55.803 -1.078 0.000 0.794 95 Q CB 1.859 30.243 28.738 -0.591 0.000 1.281 95 Q HN 0.922 nan 8.270 nan 0.000 0.446 96 G N 1.113 109.386 108.800 -0.878 0.000 3.969 96 G HA2 0.147 4.107 3.960 0.001 0.000 0.291 96 G HA3 0.147 4.107 3.960 0.001 0.000 0.291 96 G C 0.214 174.878 174.900 -0.393 0.000 1.016 96 G CA -0.088 44.660 45.100 -0.587 0.000 0.819 96 G HN 0.561 nan 8.290 nan 0.000 0.493 97 S N 0.341 115.848 115.700 -0.322 0.000 2.436 97 S HA 0.114 4.584 4.470 0.001 0.000 0.228 97 S C 0.624 174.822 174.600 -0.669 0.000 1.014 97 S CA 0.437 58.455 58.200 -0.304 0.000 0.950 97 S CB 0.019 62.955 63.200 -0.440 0.000 0.784 97 S HN 0.489 nan 8.310 nan 0.000 0.504 98 H N -1.302 117.591 119.070 -0.295 0.000 2.821 98 H HA 0.417 4.973 4.556 0.001 0.000 0.373 98 H C -1.273 173.841 175.328 -0.356 0.000 1.165 98 H CA -1.011 54.868 56.048 -0.282 0.000 1.154 98 H CB 0.841 30.516 29.762 -0.146 0.000 1.765 98 H HN 0.095 nan 8.280 nan 0.000 0.549 99 F N 2.743 122.740 119.950 0.079 0.000 2.404 99 F HA 0.291 4.818 4.527 0.001 0.000 0.339 99 F C -1.376 174.439 175.800 0.025 0.000 1.105 99 F CA -1.584 56.435 58.000 0.031 0.000 1.087 99 F CB 1.088 40.101 39.000 0.021 0.000 1.143 99 F HN 0.304 nan 8.300 nan 0.000 0.491 100 P HA 0.204 nan 4.420 nan 0.000 0.274 100 P C -0.893 176.474 177.300 0.111 0.000 1.231 100 P CA -0.375 62.870 63.100 0.241 0.000 0.790 100 P CB 1.072 32.864 31.700 0.153 0.000 0.951 101 L N 1.212 122.516 121.223 0.135 0.000 2.455 101 L HA 0.367 4.707 4.340 0.001 0.000 0.272 101 L C 0.786 177.651 176.870 -0.008 0.000 1.174 101 L CA -0.187 54.638 54.840 -0.025 0.000 0.869 101 L CB 0.076 42.280 42.059 0.241 0.000 1.130 101 L HN 0.486 nan 8.230 nan 0.000 0.474 102 A N 3.900 126.564 122.820 -0.261 0.000 2.371 102 A HA 0.783 5.103 4.320 0.001 0.000 0.311 102 A C -1.069 176.455 177.584 -0.099 0.000 1.068 102 A CA -0.436 51.544 52.037 -0.096 0.000 0.744 102 A CB 0.926 19.882 19.000 -0.074 0.000 1.239 102 A HN 0.465 nan 8.150 nan 0.000 0.435 103 F N 0.896 120.949 119.950 0.170 0.000 2.432 103 F HA 0.610 5.138 4.527 0.001 0.000 0.329 103 F C 1.214 177.089 175.800 0.125 0.000 1.076 103 F CA 0.214 58.333 58.000 0.198 0.000 1.018 103 F CB 1.958 41.031 39.000 0.122 0.000 1.201 103 F HN 0.713 nan 8.300 nan 0.000 0.489 104 G N 0.045 109.075 108.800 0.384 0.000 2.528 104 G HA2 0.458 4.418 3.960 0.001 0.000 0.289 104 G HA3 0.458 4.418 3.960 0.001 0.000 0.289 104 G C 0.389 175.491 174.900 0.338 0.000 1.192 104 G CA -0.241 45.017 45.100 0.263 0.000 0.921 104 G HN 0.872 nan 8.290 nan 0.000 0.512 105 A N -0.763 122.200 122.820 0.239 0.000 2.168 105 A HA 0.518 4.838 4.320 0.001 0.000 0.215 105 A C 1.477 179.171 177.584 0.184 0.000 1.152 105 A CA 1.429 53.596 52.037 0.218 0.000 0.716 105 A CB -0.873 18.209 19.000 0.137 0.000 0.794 105 A HN 2.549 nan 8.150 nan 0.000 0.465 106 G N -2.485 106.380 108.800 0.107 0.000 2.712 106 G HA2 0.138 4.098 3.960 0.001 0.000 0.686 106 G HA3 0.138 4.098 3.960 0.001 0.000 0.686 106 G C -0.531 174.334 174.900 -0.058 0.000 1.181 106 G CA -0.357 44.607 45.100 -0.227 0.000 0.762 106 G HN 0.655 nan 8.290 nan 0.000 0.641 107 T N 2.763 117.303 114.554 -0.023 0.000 2.841 107 T HA 0.530 4.880 4.350 0.001 0.000 0.285 107 T C 0.094 174.843 174.700 0.082 0.000 0.991 107 T CA -0.717 61.421 62.100 0.062 0.000 0.966 107 T CB 1.464 70.400 68.868 0.113 0.000 0.962 107 T HN 0.589 nan 8.240 nan 0.000 0.438 108 K N 2.492 122.931 120.400 0.065 0.000 2.227 108 K HA 0.372 4.692 4.320 0.001 0.000 0.280 108 K C -0.716 175.961 176.600 0.129 0.000 1.041 108 K CA -0.847 55.498 56.287 0.097 0.000 0.905 108 K CB 1.277 33.822 32.500 0.074 0.000 1.068 108 K HN 0.276 nan 8.250 nan 0.000 0.470 109 L N 4.345 125.684 121.223 0.193 0.000 2.268 109 L HA 0.178 4.518 4.340 0.001 0.000 0.289 109 L C -0.527 176.435 176.870 0.154 0.000 1.064 109 L CA 0.485 55.427 54.840 0.170 0.000 0.824 109 L CB 0.320 42.545 42.059 0.278 0.000 1.202 109 L HN 0.572 nan 8.230 nan 0.000 0.433 110 E N 3.907 124.191 120.200 0.141 0.000 2.299 110 E HA 0.467 4.818 4.350 0.001 0.000 0.265 110 E C -1.121 175.574 176.600 0.159 0.000 0.911 110 E CA -1.040 55.460 56.400 0.166 0.000 0.789 110 E CB 2.129 31.972 29.700 0.237 0.000 1.246 110 E HN 0.433 nan 8.360 nan 0.000 0.427 111 L N 1.804 123.117 121.223 0.150 0.000 2.371 111 L HA 0.294 4.635 4.340 0.001 0.000 0.272 111 L C 0.382 177.354 176.870 0.169 0.000 1.124 111 L CA -0.145 54.763 54.840 0.113 0.000 0.816 111 L CB 0.556 42.640 42.059 0.041 0.000 1.129 111 L HN 0.301 nan 8.230 nan 0.000 0.448 112 K N 3.026 123.490 120.400 0.107 0.000 2.118 112 K HA 0.577 4.898 4.320 0.001 0.000 0.264 112 K C -0.560 175.940 176.600 -0.166 0.000 1.000 112 K CA -0.462 55.886 56.287 0.102 0.000 0.929 112 K CB 1.105 33.669 32.500 0.106 0.000 1.021 112 K HN 0.663 nan 8.250 nan 0.000 0.463 113 R N 0.043 120.267 120.500 -0.461 0.000 2.764 113 R HA 0.486 4.826 4.340 0.001 0.000 0.276 113 R C -1.624 174.405 176.300 -0.452 0.000 1.021 113 R CA -1.064 54.736 56.100 -0.500 0.000 0.870 113 R CB 0.363 30.305 30.300 -0.596 0.000 1.293 113 R HN 0.499 nan 8.270 nan 0.000 0.469 114 A N 1.056 123.736 122.820 -0.234 0.000 2.445 114 A HA 0.280 4.601 4.320 0.001 0.000 0.242 114 A C -0.551 177.068 177.584 0.058 0.000 1.075 114 A CA -0.137 51.870 52.037 -0.050 0.000 0.777 114 A CB -0.150 18.841 19.000 -0.015 0.000 1.013 114 A HN 0.623 nan 8.150 nan 0.000 0.493 115 D N 0.160 120.692 120.400 0.220 0.000 2.406 115 D HA 0.388 5.029 4.640 0.001 0.000 0.234 115 D C 0.133 176.620 176.300 0.311 0.000 1.196 115 D CA 1.751 55.971 54.000 0.366 0.000 0.881 115 D CB 0.475 41.421 40.800 0.242 0.000 1.205 115 D HN 0.800 nan 8.370 nan 0.000 0.453 116 A N 0.645 123.717 122.820 0.421 0.000 2.497 116 A HA 0.626 4.946 4.320 0.001 0.000 0.280 116 A C -0.392 177.389 177.584 0.329 0.000 1.065 116 A CA -0.614 51.612 52.037 0.315 0.000 0.781 116 A CB 0.954 20.120 19.000 0.277 0.000 1.289 116 A HN 0.561 nan 8.150 nan 0.000 0.415 117 A N 4.688 127.659 122.820 0.252 0.000 2.477 117 A HA 0.643 4.963 4.320 0.001 0.000 0.246 117 A C -1.933 175.723 177.584 0.120 0.000 1.078 117 A CA -0.871 51.290 52.037 0.206 0.000 0.770 117 A CB -0.342 18.755 19.000 0.161 0.000 1.011 117 A HN 0.598 nan 8.150 nan 0.000 0.494 118 P HA 0.203 nan 4.420 nan 0.000 0.274 118 P C -0.498 176.864 177.300 0.102 0.000 1.237 118 P CA -0.050 63.123 63.100 0.122 0.000 0.793 118 P CB 0.700 32.423 31.700 0.038 0.000 0.977 119 T N 1.248 115.881 114.554 0.131 0.000 2.753 119 T HA 0.297 4.648 4.350 0.001 0.000 0.297 119 T C 0.014 174.789 174.700 0.125 0.000 0.981 119 T CA -0.331 61.832 62.100 0.105 0.000 0.956 119 T CB 0.214 69.142 68.868 0.101 0.000 0.936 119 T HN 0.080 nan 8.240 nan 0.000 0.463 120 V N 3.724 123.688 119.914 0.084 0.000 2.407 120 V HA 0.514 4.634 4.120 0.001 0.000 0.278 120 V C 0.250 176.381 176.094 0.061 0.000 1.037 120 V CA -0.505 61.840 62.300 0.074 0.000 0.900 120 V CB 1.483 33.307 31.823 0.001 0.000 0.983 120 V HN 0.870 nan 8.190 nan 0.000 0.459 121 S N 4.829 120.597 115.700 0.114 0.000 2.521 121 S HA 0.690 5.160 4.470 0.001 0.000 0.295 121 S C -0.640 173.864 174.600 -0.161 0.000 1.098 121 S CA -0.413 57.772 58.200 -0.024 0.000 0.999 121 S CB 1.827 65.123 63.200 0.159 0.000 1.034 121 S HN 0.680 nan 8.310 nan 0.000 0.483 122 I N 3.004 123.328 120.570 -0.409 0.000 2.474 122 I HA 0.625 4.796 4.170 0.001 0.000 0.294 122 I C -1.888 173.880 176.117 -0.581 0.000 1.005 122 I CA -0.966 60.200 61.300 -0.222 0.000 1.113 122 I CB 0.767 38.813 38.000 0.076 0.000 1.289 122 I HN 0.526 nan 8.210 nan 0.000 0.436 123 F N 8.078 128.056 119.950 0.046 0.000 2.499 123 F HA 0.516 5.043 4.527 0.001 0.000 0.333 123 F C -2.214 173.444 175.800 -0.236 0.000 1.138 123 F CA -2.287 55.643 58.000 -0.117 0.000 0.945 123 F CB 1.199 40.139 39.000 -0.100 0.000 1.181 123 F HN 0.255 nan 8.300 nan 0.000 0.435 124 P HA 0.203 nan 4.420 nan 0.000 0.272 124 P C -2.661 174.422 177.300 -0.361 0.000 1.240 124 P CA -1.437 61.259 63.100 -0.673 0.000 0.791 124 P CB 0.289 31.272 31.700 -1.194 0.000 0.978 125 P HA -0.020 nan 4.420 nan 0.000 0.266 125 P C 0.337 177.481 177.300 -0.260 0.000 1.193 125 P CA 0.489 63.339 63.100 -0.418 0.000 0.770 125 P CB 0.098 31.379 31.700 -0.698 0.000 0.836 126 S N 0.735 116.329 115.700 -0.176 0.000 2.603 126 S HA 0.157 4.627 4.470 0.001 0.000 0.268 126 S C 1.178 175.720 174.600 -0.096 0.000 1.317 126 S CA -0.289 57.844 58.200 -0.111 0.000 1.012 126 S CB 0.640 63.791 63.200 -0.083 0.000 0.926 126 S HN 0.313 nan 8.310 nan 0.000 0.539 127 S N 1.094 116.758 115.700 -0.059 0.000 2.402 127 S HA -0.096 4.374 4.470 0.001 0.000 0.229 127 S C 1.723 176.301 174.600 -0.037 0.000 1.021 127 S CA 1.226 59.403 58.200 -0.038 0.000 0.974 127 S CB -0.470 62.718 63.200 -0.019 0.000 0.800 127 S HN 0.830 nan 8.310 nan 0.000 0.484 128 E N 1.346 121.522 120.200 -0.041 0.000 2.072 128 E HA -0.221 4.129 4.350 0.001 0.000 0.191 128 E C 2.232 178.806 176.600 -0.043 0.000 0.985 128 E CA 0.943 57.321 56.400 -0.036 0.000 0.801 128 E CB -0.224 29.455 29.700 -0.035 0.000 0.750 128 E HN 0.569 nan 8.360 nan 0.000 0.452 129 Q N 1.062 120.825 119.800 -0.062 0.000 2.079 129 Q HA -0.145 4.195 4.340 0.001 0.000 0.200 129 Q C 2.315 178.275 176.000 -0.067 0.000 0.974 129 Q CA 0.875 56.635 55.803 -0.072 0.000 0.840 129 Q CB 0.025 28.702 28.738 -0.103 0.000 0.898 129 Q HN 0.263 nan 8.270 nan 0.000 0.430 130 L N -0.158 121.023 121.223 -0.071 0.000 1.994 130 L HA -0.191 4.149 4.340 0.001 0.000 0.208 130 L C 2.561 179.420 176.870 -0.018 0.000 1.071 130 L CA 1.671 56.485 54.840 -0.044 0.000 0.745 130 L CB -0.892 41.149 42.059 -0.030 0.000 0.892 130 L HN 0.250 nan 8.230 nan 0.000 0.431 131 T N -0.475 114.068 114.554 -0.017 0.000 2.737 131 T HA -0.185 4.166 4.350 0.001 0.000 0.269 131 T C 1.828 176.521 174.700 -0.011 0.000 1.040 131 T CA 1.797 63.891 62.100 -0.010 0.000 1.142 131 T CB -0.244 68.617 68.868 -0.011 0.000 0.861 131 T HN 0.529 nan 8.240 nan 0.000 0.456 132 S N 0.020 115.709 115.700 -0.019 0.000 2.631 132 S HA 0.375 4.846 4.470 0.001 0.000 0.217 132 S C 1.568 176.158 174.600 -0.017 0.000 0.958 132 S CA 0.505 58.694 58.200 -0.018 0.000 0.920 132 S CB -0.163 63.022 63.200 -0.024 0.000 0.776 132 S HN 0.726 nan 8.310 nan 0.000 0.517 133 G N -0.329 108.462 108.800 -0.014 0.000 2.136 133 G HA2 -0.045 3.916 3.960 0.001 0.000 0.242 133 G HA3 -0.045 3.916 3.960 0.001 0.000 0.242 133 G C 0.297 175.189 174.900 -0.014 0.000 0.989 133 G CA -0.181 44.915 45.100 -0.007 0.000 0.682 133 G HN 1.163 nan 8.290 nan 0.000 0.522 134 G N -1.466 107.313 108.800 -0.035 0.000 2.600 134 G HA2 0.942 4.903 3.960 0.001 0.000 0.303 134 G HA3 0.942 4.903 3.960 0.001 0.000 0.303 134 G C -0.440 174.402 174.900 -0.097 0.000 1.253 134 G CA -0.195 44.873 45.100 -0.053 0.000 0.974 134 G HN 1.733 nan 8.290 nan 0.000 0.483 135 A N 0.304 123.047 122.820 -0.127 0.000 2.684 135 A HA 0.676 4.996 4.320 0.001 0.000 0.289 135 A C -0.450 176.977 177.584 -0.262 0.000 1.139 135 A CA -0.385 51.498 52.037 -0.256 0.000 0.793 135 A CB 0.928 19.788 19.000 -0.234 0.000 1.334 135 A HN 0.714 nan 8.150 nan 0.000 0.408 136 S N 0.849 116.385 115.700 -0.272 0.000 2.454 136 S HA 0.601 5.071 4.470 0.001 0.000 0.306 136 S C -0.161 174.289 174.600 -0.250 0.000 1.100 136 S CA -0.481 57.578 58.200 -0.234 0.000 1.087 136 S CB 1.510 64.608 63.200 -0.171 0.000 1.019 136 S HN 0.694 nan 8.310 nan 0.000 0.480 137 V N 4.090 123.853 119.914 -0.251 0.000 2.347 137 V HA 0.453 4.574 4.120 0.001 0.000 0.280 137 V C -0.102 175.970 176.094 -0.036 0.000 1.021 137 V CA -0.657 61.570 62.300 -0.122 0.000 0.847 137 V CB 1.085 32.835 31.823 -0.121 0.000 0.990 137 V HN 0.637 nan 8.190 nan 0.000 0.444 138 V N 3.650 123.632 119.914 0.113 0.000 2.630 138 V HA 0.566 4.686 4.120 0.001 0.000 0.305 138 V C -0.155 176.094 176.094 0.258 0.000 1.046 138 V CA -0.453 61.891 62.300 0.073 0.000 0.934 138 V CB 1.942 33.617 31.823 -0.246 0.000 1.003 138 V HN 1.006 nan 8.190 nan 0.000 0.451 139 c N 5.092 123.747 118.600 0.092 0.000 2.607 139 c HA 0.696 5.266 4.570 0.001 0.000 0.350 139 c C -1.198 172.850 174.090 -0.070 0.000 1.101 139 c CA -0.700 55.658 56.329 0.049 0.000 1.282 139 c CB 0.058 42.533 42.510 -0.057 0.000 1.825 139 c HN 0.660 nan 8.230 nan 0.000 0.460 140 F N 5.886 125.996 119.950 0.268 0.000 2.436 140 F HA 0.704 5.232 4.527 0.001 0.000 0.340 140 F C -0.099 175.790 175.800 0.148 0.000 1.113 140 F CA -0.962 57.152 58.000 0.190 0.000 1.022 140 F CB 1.428 40.558 39.000 0.216 0.000 1.128 140 F HN 0.266 nan 8.300 nan 0.000 0.466 141 L N 4.113 125.549 121.223 0.355 0.000 2.337 141 L HA 0.391 4.731 4.340 0.001 0.000 0.269 141 L C -0.593 176.532 176.870 0.425 0.000 1.018 141 L CA -0.420 54.593 54.840 0.287 0.000 0.876 141 L CB 0.689 42.843 42.059 0.159 0.000 1.236 141 L HN 0.519 nan 8.230 nan 0.000 0.436 142 N N 2.003 120.889 118.700 0.312 0.000 2.417 142 N HA 0.427 5.168 4.740 0.001 0.000 0.300 142 N C -0.545 175.059 175.510 0.156 0.000 1.102 142 N CA -1.003 52.170 53.050 0.204 0.000 0.886 142 N CB 0.821 39.367 38.487 0.098 0.000 1.203 142 N HN 0.481 nan 8.380 nan 0.000 0.496 143 N N 0.310 119.007 118.700 -0.004 0.000 2.688 143 N HA -0.211 4.530 4.740 0.001 0.000 0.258 143 N C -1.403 174.139 175.510 0.052 0.000 1.016 143 N CA 0.671 53.694 53.050 -0.045 0.000 0.747 143 N CB -1.396 37.090 38.487 -0.001 0.000 0.895 143 N HN 0.392 nan 8.380 nan 0.000 0.543 144 F N -1.871 118.143 119.950 0.108 0.000 2.509 144 F HA 0.864 5.391 4.527 0.001 0.000 0.334 144 F C -0.134 175.854 175.800 0.312 0.000 1.060 144 F CA -1.586 56.449 58.000 0.058 0.000 0.997 144 F CB 1.176 40.004 39.000 -0.287 0.000 1.271 144 F HN 0.048 nan 8.300 nan 0.000 0.488 145 Y N 1.541 122.162 120.300 0.535 0.000 2.409 145 Y HA 0.392 4.942 4.550 0.001 0.000 0.321 145 Y C -2.975 173.241 175.900 0.528 0.000 1.209 145 Y CA -2.278 56.135 58.100 0.523 0.000 1.086 145 Y CB 1.884 40.535 38.460 0.319 0.000 1.320 145 Y HN 0.537 nan 8.280 nan 0.000 0.440 146 P HA 0.034 nan 4.420 nan 0.000 0.274 146 P C -0.184 177.095 177.300 -0.034 0.000 1.264 146 P CA 0.100 62.835 63.100 -0.608 0.000 0.795 146 P CB 0.910 32.351 31.700 -0.431 0.000 1.064 147 K N -0.647 119.498 120.400 -0.426 0.000 2.288 147 K HA -0.055 4.265 4.320 0.001 0.000 0.201 147 K C -0.350 176.260 176.600 0.018 0.000 1.048 147 K CA 0.766 56.818 56.287 -0.392 0.000 0.956 147 K CB -0.830 30.946 32.500 -1.207 0.000 0.746 147 K HN 0.281 nan 8.250 nan 0.000 0.461 148 D N 1.847 122.206 120.400 -0.068 0.000 2.434 148 D HA 0.234 4.874 4.640 0.001 0.000 0.252 148 D C -0.418 175.878 176.300 -0.006 0.000 1.185 148 D CA 0.455 54.418 54.000 -0.062 0.000 0.886 148 D CB 0.712 41.456 40.800 -0.095 0.000 1.148 148 D HN 0.271 nan 8.370 nan 0.000 0.483 149 I N 1.378 121.922 120.570 -0.043 0.000 2.828 149 I HA 0.252 4.423 4.170 0.001 0.000 0.295 149 I C -1.856 174.249 176.117 -0.019 0.000 1.459 149 I CA -0.781 60.468 61.300 -0.084 0.000 1.015 149 I CB 1.719 39.472 38.000 -0.411 0.000 1.345 149 I HN 0.206 nan 8.210 nan 0.000 0.449 150 N N 5.168 123.852 118.700 -0.027 0.000 2.296 150 N HA 0.520 5.260 4.740 0.001 0.000 0.294 150 N C -1.602 173.895 175.510 -0.021 0.000 1.033 150 N CA -0.345 52.709 53.050 0.007 0.000 0.839 150 N CB 3.070 41.556 38.487 -0.001 0.000 1.395 150 N HN 0.307 nan 8.380 nan 0.000 0.479 151 V N 1.906 121.821 119.914 0.002 0.000 2.487 151 V HA 0.448 4.568 4.120 0.001 0.000 0.298 151 V C -0.718 175.335 176.094 -0.070 0.000 1.028 151 V CA -0.587 61.666 62.300 -0.077 0.000 0.860 151 V CB 1.567 33.341 31.823 -0.082 0.000 0.991 151 V HN 0.549 nan 8.190 nan 0.000 0.427 152 K N 5.969 126.279 120.400 -0.150 0.000 2.345 152 K HA 0.420 4.740 4.320 0.001 0.000 0.255 152 K C -1.774 174.727 176.600 -0.164 0.000 0.934 152 K CA -0.578 55.663 56.287 -0.077 0.000 0.801 152 K CB 1.463 33.940 32.500 -0.038 0.000 1.137 152 K HN 0.709 nan 8.250 nan 0.000 0.424 153 W N 3.148 124.449 121.300 0.002 0.000 2.496 153 W HA 0.392 5.052 4.660 0.000 0.000 0.327 153 W C -0.131 176.367 176.519 -0.034 0.000 1.086 153 W CA -0.560 56.783 57.345 -0.003 0.000 1.222 153 W CB 1.355 30.826 29.460 0.018 0.000 1.304 153 W HN 0.277 nan 8.180 nan 0.000 0.547 154 K N 4.318 124.826 120.400 0.179 0.000 2.656 154 K HA 0.388 4.708 4.320 0.001 0.000 0.241 154 K C -0.919 175.643 176.600 -0.063 0.000 0.967 154 K CA -0.539 55.765 56.287 0.029 0.000 0.946 154 K CB 1.238 33.721 32.500 -0.028 0.000 1.164 154 K HN 0.355 nan 8.250 nan 0.000 0.459 155 I N 2.985 123.461 120.570 -0.156 0.000 2.325 155 I HA 0.036 4.207 4.170 0.001 0.000 0.291 155 I C -0.055 175.794 176.117 -0.446 0.000 1.019 155 I CA -0.042 60.990 61.300 -0.447 0.000 1.302 155 I CB 0.835 38.506 38.000 -0.549 0.000 1.401 155 I HN 0.680 nan 8.210 nan 0.000 0.485 156 D N 5.517 125.638 120.400 -0.465 0.000 2.772 156 D HA -0.194 4.447 4.640 0.001 0.000 0.233 156 D C 1.076 177.277 176.300 -0.166 0.000 1.143 156 D CA 1.593 55.434 54.000 -0.265 0.000 0.700 156 D CB -0.863 39.851 40.800 -0.144 0.000 1.076 156 D HN 1.105 nan 8.370 nan 0.000 0.430 157 G N -2.021 106.683 108.800 -0.160 0.000 2.253 157 G HA2 -0.297 3.663 3.960 0.001 0.000 0.251 157 G HA3 -0.297 3.663 3.960 0.001 0.000 0.251 157 G C 0.462 175.313 174.900 -0.080 0.000 0.998 157 G CA 0.491 45.531 45.100 -0.101 0.000 0.621 157 G HN 0.634 nan 8.290 nan 0.000 0.524 158 S N 0.477 116.121 115.700 -0.095 0.000 2.565 158 S HA 0.544 5.014 4.470 0.001 0.000 0.290 158 S C 0.001 174.570 174.600 -0.050 0.000 1.150 158 S CA -0.523 57.638 58.200 -0.065 0.000 1.058 158 S CB 2.206 65.368 63.200 -0.064 0.000 1.032 158 S HN 0.481 nan 8.310 nan 0.000 0.510 159 E N 1.003 121.193 120.200 -0.018 0.000 2.360 159 E HA 0.154 4.504 4.350 0.001 0.000 0.269 159 E C -0.388 176.228 176.600 0.026 0.000 1.022 159 E CA -0.319 56.092 56.400 0.017 0.000 0.887 159 E CB 0.473 30.187 29.700 0.023 0.000 0.990 159 E HN 0.262 nan 8.360 nan 0.000 0.426 160 R N 2.804 123.348 120.500 0.075 0.000 2.358 160 R HA 0.120 4.460 4.340 0.001 0.000 0.309 160 R C -0.443 175.918 176.300 0.101 0.000 1.026 160 R CA -0.269 55.867 56.100 0.061 0.000 0.909 160 R CB 0.590 30.913 30.300 0.038 0.000 1.153 160 R HN 0.485 nan 8.270 nan 0.000 0.515 161 Q N 0.881 120.723 119.800 0.070 0.000 2.391 161 Q HA 0.248 4.588 4.340 0.001 0.000 0.211 161 Q C 0.161 176.194 176.000 0.056 0.000 0.908 161 Q CA 0.336 56.187 55.803 0.081 0.000 0.920 161 Q CB 0.172 28.948 28.738 0.063 0.000 1.056 161 Q HN 0.358 nan 8.270 nan 0.000 0.523 162 N N 0.652 119.369 118.700 0.029 0.000 2.498 162 N HA 0.347 5.088 4.740 0.001 0.000 0.287 162 N C 0.223 175.722 175.510 -0.017 0.000 1.097 162 N CA 0.760 53.817 53.050 0.013 0.000 0.973 162 N CB 1.091 39.585 38.487 0.012 0.000 1.153 162 N HN 0.371 nan 8.380 nan 0.000 0.472 163 G N 1.253 110.041 108.800 -0.020 0.000 2.149 163 G HA2 -0.202 3.758 3.960 0.001 0.000 0.235 163 G HA3 -0.202 3.758 3.960 0.001 0.000 0.235 163 G C -0.390 174.453 174.900 -0.096 0.000 1.018 163 G CA 0.097 45.166 45.100 -0.052 0.000 0.728 163 G HN 0.457 nan 8.290 nan 0.000 0.508 164 V N 0.649 120.528 119.914 -0.057 0.000 2.547 164 V HA 0.752 4.872 4.120 0.001 0.000 0.299 164 V C 0.524 176.614 176.094 -0.006 0.000 1.040 164 V CA -0.754 61.512 62.300 -0.057 0.000 0.913 164 V CB 1.995 33.845 31.823 0.046 0.000 0.992 164 V HN 0.294 nan 8.190 nan 0.000 0.449 165 L N 4.682 125.892 121.223 -0.022 0.000 2.381 165 L HA 0.565 4.905 4.340 0.001 0.000 0.274 165 L C -0.428 176.404 176.870 -0.062 0.000 0.988 165 L CA -0.275 54.550 54.840 -0.025 0.000 0.824 165 L CB 1.794 43.828 42.059 -0.041 0.000 1.263 165 L HN 0.689 nan 8.230 nan 0.000 0.410 166 N N 1.515 120.132 118.700 -0.140 0.000 2.284 166 N HA 0.517 5.258 4.740 0.001 0.000 0.300 166 N C -1.318 173.718 175.510 -0.791 0.000 1.047 166 N CA -0.459 52.327 53.050 -0.440 0.000 0.821 166 N CB 2.440 40.635 38.487 -0.486 0.000 1.337 166 N HN 0.333 nan 8.380 nan 0.000 0.482 167 S N 1.366 116.570 115.700 -0.827 0.000 2.536 167 S HA 0.564 5.035 4.470 0.001 0.000 0.287 167 S C -1.714 172.509 174.600 -0.628 0.000 1.101 167 S CA -0.667 57.188 58.200 -0.576 0.000 0.950 167 S CB 0.918 64.021 63.200 -0.162 0.000 1.056 167 S HN 0.468 nan 8.310 nan 0.000 0.481 168 W N 2.838 124.222 121.300 0.139 0.000 2.702 168 W HA 0.353 5.013 4.660 0.001 0.000 0.331 168 W C 0.198 176.793 176.519 0.126 0.000 1.049 168 W CA -0.796 56.644 57.345 0.158 0.000 1.230 168 W CB 1.469 31.026 29.460 0.163 0.000 1.408 168 W HN 0.746 nan 8.180 nan 0.000 0.492 169 T N -1.120 113.615 114.554 0.303 0.000 2.899 169 T HA 0.234 4.584 4.350 0.001 0.000 0.284 169 T C 0.051 174.883 174.700 0.221 0.000 1.004 169 T CA -0.626 61.585 62.100 0.185 0.000 1.043 169 T CB 1.702 70.618 68.868 0.079 0.000 1.013 169 T HN 0.178 nan 8.240 nan 0.000 0.518 170 D N 1.059 121.547 120.400 0.147 0.000 2.360 170 D HA 0.072 4.713 4.640 0.001 0.000 0.242 170 D C 0.483 176.800 176.300 0.029 0.000 1.184 170 D CA -0.226 53.861 54.000 0.145 0.000 0.930 170 D CB 0.508 41.362 40.800 0.091 0.000 1.161 170 D HN 0.728 nan 8.370 nan 0.000 0.447 171 Q N 1.094 120.855 119.800 -0.064 0.000 2.283 171 Q HA -0.094 4.246 4.340 0.001 0.000 0.301 171 Q C -0.593 175.233 176.000 -0.290 0.000 1.063 171 Q CA 0.046 55.522 55.803 -0.544 0.000 0.952 171 Q CB 0.414 28.845 28.738 -0.512 0.000 1.166 171 Q HN 0.277 nan 8.270 nan 0.000 0.381 172 D N 1.464 121.673 120.400 -0.318 0.000 2.455 172 D HA -0.044 4.596 4.640 0.001 0.000 0.241 172 D C 0.706 176.922 176.300 -0.139 0.000 1.138 172 D CA 0.615 54.508 54.000 -0.179 0.000 0.877 172 D CB 0.871 41.572 40.800 -0.165 0.000 1.187 172 D HN 0.594 nan 8.370 nan 0.000 0.451 173 S N 2.933 118.580 115.700 -0.088 0.000 2.496 173 S HA -0.076 4.394 4.470 0.001 0.000 0.224 173 S C 1.548 176.113 174.600 -0.059 0.000 0.996 173 S CA 0.238 58.401 58.200 -0.062 0.000 0.927 173 S CB 0.083 63.260 63.200 -0.039 0.000 0.774 173 S HN 0.545 nan 8.310 nan 0.000 0.524 174 K N 1.965 122.325 120.400 -0.066 0.000 2.102 174 K HA -0.037 4.283 4.320 0.001 0.000 0.206 174 K C 1.068 177.628 176.600 -0.067 0.000 1.031 174 K CA 1.464 57.717 56.287 -0.057 0.000 0.962 174 K CB -0.139 32.331 32.500 -0.050 0.000 0.811 174 K HN 0.439 nan 8.250 nan 0.000 0.453 175 D N -0.914 119.438 120.400 -0.080 0.000 2.349 175 D HA 0.081 4.721 4.640 0.001 0.000 0.214 175 D C -0.080 176.149 176.300 -0.120 0.000 1.063 175 D CA 0.160 54.108 54.000 -0.086 0.000 0.847 175 D CB 0.689 41.448 40.800 -0.069 0.000 0.933 175 D HN 0.120 nan 8.370 nan 0.000 0.513 176 S N -1.124 114.489 115.700 -0.144 0.000 3.382 176 S HA -0.205 4.265 4.470 0.001 0.000 0.293 176 S C 0.648 175.110 174.600 -0.231 0.000 1.262 176 S CA 1.071 59.160 58.200 -0.186 0.000 0.969 176 S CB -2.611 60.492 63.200 -0.162 0.000 1.136 176 S HN 0.830 nan 8.310 nan 0.000 0.635 177 T N -1.337 113.081 114.554 -0.228 0.000 2.884 177 T HA 0.756 5.107 4.350 0.001 0.000 0.277 177 T C -0.240 174.149 174.700 -0.518 0.000 0.976 177 T CA -0.553 61.439 62.100 -0.181 0.000 0.956 177 T CB 0.893 69.713 68.868 -0.080 0.000 1.113 177 T HN 0.182 nan 8.240 nan 0.000 0.554 178 Y N -1.121 118.950 120.300 -0.381 0.000 2.602 178 Y HA 0.693 5.243 4.550 0.001 0.000 0.342 178 Y C 0.283 175.619 175.900 -0.940 0.000 1.029 178 Y CA -0.952 56.799 58.100 -0.582 0.000 1.080 178 Y CB 2.600 40.699 38.460 -0.601 0.000 1.284 178 Y HN 0.806 nan 8.280 nan 0.000 0.485 179 S N 2.037 117.558 115.700 -0.299 0.000 2.556 179 S HA 0.812 5.282 4.470 0.001 0.000 0.271 179 S C -1.223 173.533 174.600 0.261 0.000 1.135 179 S CA -0.970 57.203 58.200 -0.045 0.000 0.858 179 S CB 1.983 65.173 63.200 -0.016 0.000 1.114 179 S HN 0.645 nan 8.310 nan 0.000 0.468 180 M N 0.427 120.257 119.600 0.382 0.000 2.520 180 M HA 0.780 5.260 4.480 0.001 0.000 0.280 180 M C -1.241 175.180 176.300 0.202 0.000 1.232 180 M CA -0.568 54.862 55.300 0.217 0.000 0.892 180 M CB 2.160 34.902 32.600 0.238 0.000 1.728 180 M HN 0.568 nan 8.290 nan 0.000 0.475 181 S N 1.115 116.851 115.700 0.061 0.000 2.532 181 S HA 0.835 5.305 4.470 0.001 0.000 0.301 181 S C -0.817 173.757 174.600 -0.044 0.000 1.083 181 S CA -0.641 57.647 58.200 0.148 0.000 1.025 181 S CB 1.920 65.274 63.200 0.257 0.000 1.056 181 S HN 0.896 nan 8.310 nan 0.000 0.494 182 S N 1.184 116.899 115.700 0.024 0.000 2.672 182 S HA 0.638 5.108 4.470 0.001 0.000 0.291 182 S C -1.273 173.472 174.600 0.242 0.000 1.145 182 S CA -0.460 57.828 58.200 0.146 0.000 1.013 182 S CB 1.016 64.375 63.200 0.264 0.000 1.017 182 S HN 0.816 nan 8.310 nan 0.000 0.487 183 T N 5.474 120.077 114.554 0.082 0.000 2.815 183 T HA 0.387 4.737 4.350 0.001 0.000 0.289 183 T C -0.598 173.957 174.700 -0.241 0.000 1.000 183 T CA -0.443 61.622 62.100 -0.059 0.000 0.958 183 T CB 0.923 69.736 68.868 -0.093 0.000 0.944 183 T HN 0.649 nan 8.240 nan 0.000 0.442 184 L N 3.671 124.551 121.223 -0.573 0.000 2.265 184 L HA 0.532 4.873 4.340 0.001 0.000 0.288 184 L C 0.027 176.667 176.870 -0.384 0.000 1.058 184 L CA -0.168 54.262 54.840 -0.682 0.000 0.809 184 L CB 1.038 42.338 42.059 -1.266 0.000 1.179 184 L HN 0.582 nan 8.230 nan 0.000 0.429 185 T N 5.103 119.511 114.554 -0.243 0.000 2.770 185 T HA 0.613 4.964 4.350 0.001 0.000 0.283 185 T C -0.244 174.390 174.700 -0.109 0.000 0.988 185 T CA -0.364 61.639 62.100 -0.162 0.000 0.957 185 T CB 0.656 69.454 68.868 -0.117 0.000 0.930 185 T HN 0.442 nan 8.240 nan 0.000 0.443 186 L N 3.029 124.204 121.223 -0.081 0.000 2.305 186 L HA 0.767 5.107 4.340 0.001 0.000 0.261 186 L C 0.674 177.545 176.870 0.000 0.000 1.100 186 L CA -0.977 53.858 54.840 -0.008 0.000 1.073 186 L CB 1.187 43.288 42.059 0.071 0.000 1.656 186 L HN 0.702 nan 8.230 nan 0.000 0.536 187 T N -3.770 110.812 114.554 0.046 0.000 2.912 187 T HA 0.328 4.678 4.350 0.001 0.000 0.288 187 T C 0.559 175.306 174.700 0.078 0.000 1.030 187 T CA -0.740 61.383 62.100 0.039 0.000 1.020 187 T CB 1.718 70.609 68.868 0.039 0.000 1.056 187 T HN 0.565 nan 8.240 nan 0.000 0.480 188 K N 0.759 121.193 120.400 0.056 0.000 2.074 188 K HA -0.239 4.082 4.320 0.001 0.000 0.209 188 K C 1.164 177.842 176.600 0.130 0.000 1.048 188 K CA 2.292 58.634 56.287 0.091 0.000 0.926 188 K CB -0.352 32.178 32.500 0.051 0.000 0.713 188 K HN 0.688 nan 8.250 nan 0.000 0.444 189 D N -0.021 120.429 120.400 0.082 0.000 2.149 189 D HA -0.115 4.526 4.640 0.001 0.000 0.201 189 D C 1.778 178.118 176.300 0.067 0.000 0.972 189 D CA 0.919 54.956 54.000 0.061 0.000 0.835 189 D CB 0.134 40.954 40.800 0.034 0.000 0.966 189 D HN 0.324 nan 8.370 nan 0.000 0.476 190 E N -0.732 119.527 120.200 0.099 0.000 2.072 190 E HA -0.206 4.144 4.350 0.001 0.000 0.191 190 E C 1.788 178.525 176.600 0.229 0.000 0.985 190 E CA 0.572 57.050 56.400 0.130 0.000 0.801 190 E CB -0.067 29.719 29.700 0.143 0.000 0.750 190 E HN 0.378 nan 8.360 nan 0.000 0.452 191 Y N 1.434 121.813 120.300 0.131 0.000 2.274 191 Y HA -0.137 4.414 4.550 0.001 0.000 0.290 191 Y C 1.611 177.639 175.900 0.213 0.000 1.145 191 Y CA 1.714 59.916 58.100 0.171 0.000 1.203 191 Y CB 0.091 38.548 38.460 -0.005 0.000 0.984 191 Y HN 0.018 nan 8.280 nan 0.000 0.533 192 E N -0.462 119.739 120.200 0.001 0.000 2.435 192 E HA 0.001 4.351 4.350 0.001 0.000 0.195 192 E C 1.995 178.528 176.600 -0.110 0.000 1.029 192 E CA 0.089 56.434 56.400 -0.092 0.000 0.865 192 E CB 0.023 29.734 29.700 0.018 0.000 0.833 192 E HN 0.357 nan 8.360 nan 0.000 0.510 193 R N -0.096 120.317 120.500 -0.145 0.000 2.235 193 R HA 0.001 4.341 4.340 0.001 0.000 0.213 193 R C 0.496 176.486 176.300 -0.516 0.000 1.059 193 R CA 0.651 56.559 56.100 -0.320 0.000 0.997 193 R CB 0.173 30.234 30.300 -0.398 0.000 0.884 193 R HN 0.228 nan 8.270 nan 0.000 0.462 194 H N -2.427 116.610 119.070 -0.054 0.000 2.960 194 H HA 0.235 4.792 4.556 0.001 0.000 0.302 194 H C 0.326 175.577 175.328 -0.129 0.000 1.515 194 H CA -0.693 55.278 56.048 -0.130 0.000 1.431 194 H CB 1.306 30.920 29.762 -0.246 0.000 1.890 194 H HN -0.092 nan 8.280 nan 0.000 0.762 195 N N -0.771 117.888 118.700 -0.069 0.000 2.297 195 N HA -0.007 4.733 4.740 0.001 0.000 0.247 195 N C -0.639 174.800 175.510 -0.118 0.000 1.138 195 N CA 0.239 53.268 53.050 -0.035 0.000 0.813 195 N CB 1.071 39.539 38.487 -0.031 0.000 1.496 195 N HN 0.244 nan 8.380 nan 0.000 0.480 196 S N 0.620 116.106 115.700 -0.357 0.000 2.462 196 S HA 0.498 4.968 4.470 0.001 0.000 0.294 196 S C -1.418 172.707 174.600 -0.793 0.000 1.144 196 S CA -0.261 57.693 58.200 -0.411 0.000 1.088 196 S CB 0.837 63.883 63.200 -0.257 0.000 1.009 196 S HN 0.183 nan 8.310 nan 0.000 0.484 197 Y N 1.165 121.173 120.300 -0.486 0.000 2.326 197 Y HA 0.387 4.938 4.550 0.000 0.000 0.329 197 Y C 0.438 176.191 175.900 -0.245 0.000 0.973 197 Y CA -0.640 57.230 58.100 -0.382 0.000 1.162 197 Y CB 1.765 39.853 38.460 -0.621 0.000 1.147 197 Y HN 0.429 nan 8.280 nan 0.000 0.456 198 T N 2.821 117.395 114.554 0.034 0.000 2.807 198 T HA 0.332 4.682 4.350 0.001 0.000 0.279 198 T C -1.150 173.479 174.700 -0.119 0.000 0.993 198 T CA -0.492 61.593 62.100 -0.025 0.000 0.970 198 T CB 1.029 69.853 68.868 -0.072 0.000 0.950 198 T HN 0.714 nan 8.240 nan 0.000 0.441 199 c N 4.488 122.904 118.600 -0.306 0.000 2.293 199 c HA 0.549 5.119 4.570 0.001 0.000 0.323 199 c C -0.245 173.623 174.090 -0.371 0.000 1.240 199 c CA -0.499 55.436 56.329 -0.656 0.000 1.497 199 c CB -0.827 41.230 42.510 -0.755 0.000 2.171 199 c HN 0.915 nan 8.230 nan 0.000 0.465 200 E N 3.568 123.565 120.200 -0.338 0.000 2.171 200 E HA 0.630 4.980 4.350 0.001 0.000 0.271 200 E C -0.680 175.814 176.600 -0.175 0.000 0.916 200 E CA -0.287 55.995 56.400 -0.196 0.000 0.774 200 E CB 1.947 31.567 29.700 -0.133 0.000 1.128 200 E HN 0.814 nan 8.360 nan 0.000 0.403 201 A N 2.542 125.286 122.820 -0.126 0.000 2.304 201 A HA 0.482 4.802 4.320 0.001 0.000 0.314 201 A C -0.445 177.102 177.584 -0.061 0.000 1.187 201 A CA -0.667 51.306 52.037 -0.107 0.000 0.810 201 A CB 1.023 19.953 19.000 -0.118 0.000 1.183 201 A HN 0.490 nan 8.150 nan 0.000 0.487 202 T N 2.691 117.215 114.554 -0.050 0.000 2.801 202 T HA 0.468 4.818 4.350 0.001 0.000 0.306 202 T C -0.654 174.053 174.700 0.012 0.000 1.020 202 T CA 0.122 62.210 62.100 -0.020 0.000 0.948 202 T CB 0.013 68.865 68.868 -0.027 0.000 0.962 202 T HN 0.718 nan 8.240 nan 0.000 0.465 203 H N 1.918 120.930 119.070 -0.096 0.000 2.690 203 H HA 0.417 4.973 4.556 0.001 0.000 0.368 203 H C 0.925 176.224 175.328 -0.049 0.000 1.150 203 H CA -1.256 54.730 56.048 -0.103 0.000 1.174 203 H CB 1.473 31.166 29.762 -0.116 0.000 1.684 203 H HN 0.413 nan 8.280 nan 0.000 0.538 204 K N 0.573 120.651 120.400 -0.535 0.000 2.585 204 K HA -0.092 4.228 4.320 0.001 0.000 0.194 204 K C 0.990 177.461 176.600 -0.214 0.000 1.037 204 K CA 1.799 57.888 56.287 -0.330 0.000 0.964 204 K CB -0.294 32.012 32.500 -0.323 0.000 0.787 204 K HN 0.559 nan 8.250 nan 0.000 0.488 205 T N -2.994 111.461 114.554 -0.165 0.000 3.065 205 T HA 0.087 4.438 4.350 0.001 0.000 0.252 205 T C 0.517 175.253 174.700 0.061 0.000 1.099 205 T CA -0.091 62.031 62.100 0.037 0.000 1.063 205 T CB -0.186 68.813 68.868 0.218 0.000 0.948 205 T HN 0.238 nan 8.240 nan 0.000 0.506 206 S N -0.096 115.633 115.700 0.048 0.000 2.521 206 S HA 0.498 4.968 4.470 0.001 0.000 0.295 206 S C 0.700 175.307 174.600 0.011 0.000 1.098 206 S CA -0.625 57.598 58.200 0.038 0.000 0.999 206 S CB 1.903 65.134 63.200 0.051 0.000 1.034 206 S HN 0.057 nan 8.310 nan 0.000 0.483 207 T N 2.442 117.000 114.554 0.007 0.000 2.569 207 T HA -0.005 4.345 4.350 0.001 0.000 0.263 207 T C 0.854 175.551 174.700 -0.006 0.000 1.074 207 T CA 1.361 63.459 62.100 -0.003 0.000 1.176 207 T CB -0.369 68.499 68.868 -0.001 0.000 0.863 207 T HN 0.672 nan 8.240 nan 0.000 0.410 208 S N 1.857 117.555 115.700 -0.004 0.000 2.585 208 S HA 0.425 4.895 4.470 0.001 0.000 0.277 208 S C -2.407 172.187 174.600 -0.010 0.000 1.241 208 S CA -1.191 57.003 58.200 -0.009 0.000 1.041 208 S CB 1.137 64.332 63.200 -0.010 0.000 0.987 208 S HN 0.141 nan 8.310 nan 0.000 0.512 209 P HA 0.065 nan 4.420 nan 0.000 0.266 209 P C -0.668 176.615 177.300 -0.028 0.000 1.193 209 P CA 0.190 63.273 63.100 -0.027 0.000 0.770 209 P CB 0.214 31.889 31.700 -0.042 0.000 0.836 210 I N 2.657 123.208 120.570 -0.031 0.000 2.436 210 I HA 0.057 4.227 4.170 0.001 0.000 0.289 210 I C -0.014 176.070 176.117 -0.055 0.000 1.083 210 I CA -0.167 61.116 61.300 -0.029 0.000 1.372 210 I CB 0.395 38.383 38.000 -0.021 0.000 1.408 210 I HN -0.016 nan 8.210 nan 0.000 0.516 211 V N 7.733 127.618 119.914 -0.049 0.000 2.435 211 V HA 0.459 4.580 4.120 0.001 0.000 0.290 211 V C 0.111 176.172 176.094 -0.055 0.000 1.030 211 V CA -0.692 61.569 62.300 -0.064 0.000 0.881 211 V CB 1.519 33.311 31.823 -0.052 0.000 0.983 211 V HN 0.549 nan 8.190 nan 0.000 0.445 212 K N 3.007 123.363 120.400 -0.074 0.000 2.468 212 K HA 0.827 5.147 4.320 0.001 0.000 0.252 212 K C -0.735 175.847 176.600 -0.029 0.000 0.932 212 K CA -0.374 55.885 56.287 -0.047 0.000 0.794 212 K CB 2.476 34.942 32.500 -0.058 0.000 1.241 212 K HN 0.955 nan 8.250 nan 0.000 0.428 213 S N 0.568 116.285 115.700 0.029 0.000 2.655 213 S HA 0.785 5.256 4.470 0.001 0.000 0.266 213 S C -1.175 173.521 174.600 0.161 0.000 1.149 213 S CA -1.057 57.171 58.200 0.047 0.000 0.818 213 S CB 1.179 64.345 63.200 -0.057 0.000 1.130 213 S HN 0.518 nan 8.310 nan 0.000 0.476 214 F N -1.127 118.892 119.950 0.116 0.000 2.686 214 F HA 0.778 5.306 4.527 0.000 0.000 0.311 214 F C -1.545 174.352 175.800 0.163 0.000 1.128 214 F CA -0.968 57.101 58.000 0.115 0.000 0.946 214 F CB 0.978 40.045 39.000 0.113 0.000 1.336 214 F HN 0.547 nan 8.300 nan 0.000 0.457 215 N N 1.165 120.047 118.700 0.304 0.000 2.321 215 N HA 0.363 5.103 4.740 0.001 0.000 0.299 215 N C 0.223 175.943 175.510 0.350 0.000 1.048 215 N CA -0.731 52.441 53.050 0.203 0.000 0.836 215 N CB 2.555 41.106 38.487 0.107 0.000 1.269 215 N HN 0.708 nan 8.380 nan 0.000 0.486 216 R N 0.539 121.214 120.500 0.292 0.000 2.293 216 R HA -0.097 4.244 4.340 0.001 0.000 0.219 216 R C 0.801 177.200 176.300 0.165 0.000 1.091 216 R CA 1.114 57.371 56.100 0.261 0.000 1.004 216 R CB -0.146 30.223 30.300 0.114 0.000 0.865 216 R HN 0.685 nan 8.270 nan 0.000 0.469 217 N N -0.609 118.168 118.700 0.130 0.000 2.170 217 N HA -0.001 4.739 4.740 0.001 0.000 0.222 217 N C -0.502 175.057 175.510 0.083 0.000 1.218 217 N CA -0.353 52.750 53.050 0.088 0.000 0.889 217 N CB 0.670 39.190 38.487 0.055 0.000 1.083 217 N HN 0.143 nan 8.380 nan 0.000 0.520 220 C N 0.000 119.358 119.300 0.097 0.000 2.653 220 C HA 0.000 4.460 4.460 0.001 0.000 0.325 220 C CA 0.000 59.073 59.018 0.092 0.000 1.963 220 C CB 0.000 27.786 27.740 0.077 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568