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 3ifp_1_F DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQAS IScRSSQNIV HSNGNTYLEW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGV YYcFQGSHVP DATA SEQUENCE LTFGAGTKLE LKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNE 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 0.000 176.289 176.300 -0.018 0.000 2.045 1 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 1 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 2 V N 2.400 122.311 119.914 -0.005 0.000 2.439 2 V HA 0.253 4.373 4.120 -0.000 0.000 0.271 2 V C 0.268 176.360 176.094 -0.005 0.000 1.040 2 V CA -0.450 61.858 62.300 0.013 0.000 1.002 2 V CB 0.748 32.596 31.823 0.041 0.000 1.000 2 V HN 0.472 nan 8.190 nan 0.000 0.477 3 L N 7.331 128.560 121.223 0.010 0.000 2.257 3 L HA 0.501 4.841 4.340 -0.000 0.000 0.290 3 L C 0.013 176.899 176.870 0.027 0.000 1.044 3 L CA 0.008 54.859 54.840 0.018 0.000 0.810 3 L CB 0.939 43.012 42.059 0.025 0.000 1.193 3 L HN 0.515 nan 8.230 nan 0.000 0.425 4 M N 4.506 124.120 119.600 0.023 0.000 2.120 4 M HA 0.330 4.810 4.480 -0.000 0.000 0.354 4 M C -0.293 176.050 176.300 0.072 0.000 1.287 4 M CA -0.132 55.191 55.300 0.038 0.000 1.103 4 M CB 0.477 33.078 32.600 0.001 0.000 1.623 4 M HN 0.583 nan 8.290 nan 0.000 0.471 5 T N 2.175 116.778 114.554 0.082 0.000 2.809 5 T HA 0.573 4.923 4.350 -0.000 0.000 0.296 5 T C -0.047 174.721 174.700 0.114 0.000 1.015 5 T CA -0.885 61.269 62.100 0.090 0.000 0.954 5 T CB 1.389 70.299 68.868 0.070 0.000 0.950 5 T HN 0.546 nan 8.240 nan 0.000 0.450 6 Q N 1.717 121.597 119.800 0.134 0.000 2.205 6 Q HA 0.709 5.049 4.340 -0.000 0.000 0.249 6 Q C -0.504 175.579 176.000 0.139 0.000 0.948 6 Q CA -0.865 55.041 55.803 0.173 0.000 0.895 6 Q CB 1.577 30.447 28.738 0.219 0.000 1.249 6 Q HN 0.718 nan 8.270 nan 0.000 0.458 7 T N 1.214 115.856 114.554 0.146 0.000 3.041 7 T HA 0.391 4.741 4.350 -0.000 0.000 0.321 7 T C -2.619 172.133 174.700 0.087 0.000 1.184 7 T CA -1.258 60.901 62.100 0.098 0.000 1.050 7 T CB 1.676 70.591 68.868 0.077 0.000 1.159 7 T HN 0.306 nan 8.240 nan 0.000 0.469 8 P HA 0.395 nan 4.420 nan 0.000 0.286 8 P C 0.553 177.889 177.300 0.060 0.000 1.293 8 P CA -0.654 62.475 63.100 0.048 0.000 0.770 8 P CB 0.760 32.477 31.700 0.029 0.000 1.206 9 L N -1.500 119.749 121.223 0.044 0.000 2.408 9 L HA 0.137 4.477 4.340 -0.000 0.000 0.215 9 L C 0.382 177.273 176.870 0.035 0.000 1.081 9 L CA 0.910 55.777 54.840 0.046 0.000 0.840 9 L CB -0.048 42.030 42.059 0.032 0.000 1.002 9 L HN 0.284 nan 8.230 nan 0.000 0.468 10 S N 0.607 116.321 115.700 0.023 0.000 2.513 10 S HA 0.588 5.058 4.470 -0.000 0.000 0.299 10 S C -0.860 173.760 174.600 0.033 0.000 1.087 10 S CA -0.401 57.814 58.200 0.026 0.000 1.012 10 S CB 2.859 66.056 63.200 -0.005 0.000 1.044 10 S HN 0.007 nan 8.310 nan 0.000 0.485 11 L N 3.421 124.674 121.223 0.051 0.000 2.529 11 L HA 0.508 4.847 4.340 -0.000 0.000 0.258 11 L C -3.081 173.828 176.870 0.065 0.000 1.032 11 L CA -1.886 52.980 54.840 0.043 0.000 0.899 11 L CB 1.102 43.175 42.059 0.023 0.000 1.174 11 L HN 0.305 nan 8.230 nan 0.000 0.458 12 P HA 0.391 nan 4.420 nan 0.000 0.282 12 P C -1.100 176.245 177.300 0.075 0.000 1.262 12 P CA -0.133 63.038 63.100 0.118 0.000 0.773 12 P CB 1.258 33.069 31.700 0.184 0.000 0.879 13 V N 0.446 120.395 119.914 0.058 0.000 2.876 13 V HA 0.640 4.760 4.120 -0.000 0.000 0.312 13 V C -0.204 175.898 176.094 0.014 0.000 1.085 13 V CA -0.774 61.539 62.300 0.022 0.000 0.945 13 V CB 2.175 33.997 31.823 -0.002 0.000 1.017 13 V HN 0.269 nan 8.190 nan 0.000 0.428 14 S N 3.147 118.846 115.700 -0.002 0.000 2.586 14 S HA 0.610 5.080 4.470 -0.000 0.000 0.274 14 S C -0.013 174.576 174.600 -0.018 0.000 1.281 14 S CA -0.565 57.627 58.200 -0.014 0.000 1.035 14 S CB 0.816 64.006 63.200 -0.016 0.000 0.962 14 S HN 0.721 nan 8.310 nan 0.000 0.512 15 L N 2.671 123.883 121.223 -0.019 0.000 2.559 15 L HA 0.190 4.530 4.340 -0.000 0.000 0.274 15 L C 1.491 178.346 176.870 -0.026 0.000 1.205 15 L CA 0.582 55.410 54.840 -0.020 0.000 0.907 15 L CB -0.258 41.791 42.059 -0.017 0.000 1.153 15 L HN 1.087 nan 8.230 nan 0.000 0.490 16 G N 1.924 110.704 108.800 -0.034 0.000 2.157 16 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.239 16 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.239 16 G C -0.003 174.869 174.900 -0.046 0.000 0.982 16 G CA -0.207 44.869 45.100 -0.040 0.000 0.650 16 G HN 0.617 nan 8.290 nan 0.000 0.527 17 D N 0.465 120.837 120.400 -0.048 0.000 2.411 17 D HA 0.500 5.140 4.640 -0.000 0.000 0.251 17 D C 0.975 177.229 176.300 -0.077 0.000 1.201 17 D CA -0.083 53.886 54.000 -0.052 0.000 0.996 17 D CB 0.411 41.187 40.800 -0.041 0.000 1.101 17 D HN 0.413 nan 8.370 nan 0.000 0.504 18 Q N -0.524 119.229 119.800 -0.078 0.000 2.212 18 Q HA 0.682 5.022 4.340 -0.000 0.000 0.238 18 Q C -0.959 174.977 176.000 -0.107 0.000 0.955 18 Q CA -0.819 54.921 55.803 -0.104 0.000 0.906 18 Q CB 1.704 30.387 28.738 -0.092 0.000 1.215 18 Q HN 0.456 nan 8.270 nan 0.000 0.478 19 A N 0.975 123.709 122.820 -0.144 0.000 2.488 19 A HA 0.577 4.897 4.320 -0.000 0.000 0.295 19 A C -1.082 176.395 177.584 -0.178 0.000 1.045 19 A CA -0.500 51.450 52.037 -0.144 0.000 0.703 19 A CB 1.915 20.819 19.000 -0.161 0.000 1.271 19 A HN 0.514 nan 8.150 nan 0.000 0.400 20 S N 0.495 116.111 115.700 -0.139 0.000 2.621 20 S HA 0.852 5.322 4.470 -0.000 0.000 0.302 20 S C -0.637 173.880 174.600 -0.139 0.000 1.093 20 S CA -0.398 57.715 58.200 -0.146 0.000 1.017 20 S CB 0.924 64.073 63.200 -0.085 0.000 1.077 20 S HN 0.553 nan 8.310 nan 0.000 0.517 21 I N 1.573 122.052 120.570 -0.152 0.000 2.548 21 I HA 0.280 4.450 4.170 -0.000 0.000 0.287 21 I C -0.457 175.723 176.117 0.106 0.000 1.103 21 I CA -0.337 60.929 61.300 -0.056 0.000 1.049 21 I CB 2.125 40.030 38.000 -0.159 0.000 1.232 21 I HN 0.476 nan 8.210 nan 0.000 0.429 22 S N 4.968 120.775 115.700 0.179 0.000 2.578 22 S HA 0.598 5.068 4.470 -0.000 0.000 0.283 22 S C -0.844 173.966 174.600 0.351 0.000 1.195 22 S CA -0.353 57.995 58.200 0.246 0.000 1.050 22 S CB 1.296 64.581 63.200 0.140 0.000 1.012 22 S HN 0.763 nan 8.310 nan 0.000 0.511 23 c N 6.188 125.025 118.600 0.394 0.000 2.516 23 c HA 0.705 5.275 4.570 -0.000 0.000 0.338 23 c C -0.817 173.440 174.090 0.279 0.000 1.132 23 c CA -0.600 55.910 56.329 0.302 0.000 1.310 23 c CB 0.270 42.889 42.510 0.181 0.000 1.898 23 c HN 1.057 nan 8.230 nan 0.000 0.452 24 R N 3.529 124.136 120.500 0.179 0.000 2.534 24 R HA 0.649 4.989 4.340 -0.000 0.000 0.301 24 R C -0.047 176.327 176.300 0.123 0.000 0.961 24 R CA -0.034 56.142 56.100 0.127 0.000 0.871 24 R CB 2.264 32.598 30.300 0.056 0.000 1.170 24 R HN 0.941 nan 8.270 nan 0.000 0.446 25 S N 0.775 116.562 115.700 0.145 0.000 2.610 25 S HA 0.056 4.526 4.470 -0.000 0.000 0.273 25 S C 1.151 175.791 174.600 0.067 0.000 1.274 25 S CA -0.448 57.820 58.200 0.113 0.000 1.023 25 S CB 1.796 65.094 63.200 0.163 0.000 0.962 25 S HN 0.704 nan 8.310 nan 0.000 0.523 26 S N 0.365 116.095 115.700 0.051 0.000 2.547 26 S HA 0.011 4.481 4.470 -0.000 0.000 0.235 26 S C 0.516 175.137 174.600 0.034 0.000 0.980 26 S CA 0.407 58.627 58.200 0.035 0.000 0.941 26 S CB -0.863 62.352 63.200 0.025 0.000 0.763 26 S HN 1.011 nan 8.310 nan 0.000 0.532 27 Q N -0.147 119.686 119.800 0.055 0.000 2.702 27 Q HA 0.263 4.603 4.340 -0.000 0.000 0.289 27 Q C -1.454 174.606 176.000 0.100 0.000 0.923 27 Q CA -1.036 54.803 55.803 0.061 0.000 0.787 27 Q CB 0.153 28.918 28.738 0.045 0.000 1.476 27 Q HN 0.114 nan 8.270 nan 0.000 0.402 28 N N 1.790 120.546 118.700 0.093 0.000 2.357 28 N HA -0.034 4.706 4.740 -0.000 0.000 0.257 28 N C 0.309 175.908 175.510 0.148 0.000 1.250 28 N CA 0.720 53.834 53.050 0.106 0.000 0.862 28 N CB 0.389 38.924 38.487 0.080 0.000 1.066 28 N HN 0.665 nan 8.380 nan 0.000 0.468 29 I N 0.635 121.266 120.570 0.101 0.000 3.654 29 I HA 0.223 4.392 4.170 -0.000 0.000 0.337 29 I C -0.770 175.316 176.117 -0.051 0.000 1.568 29 I CA -0.667 60.610 61.300 -0.037 0.000 1.115 29 I CB 0.417 38.391 38.000 -0.044 0.000 1.300 29 I HN -0.024 nan 8.210 nan 0.000 0.471 30 V N 3.369 123.288 119.914 0.007 0.000 2.356 30 V HA 0.164 4.284 4.120 -0.000 0.000 0.258 30 V C 0.841 176.955 176.094 0.033 0.000 1.065 30 V CA -0.270 62.039 62.300 0.015 0.000 0.935 30 V CB -0.232 31.608 31.823 0.029 0.000 1.061 30 V HN 0.439 nan 8.190 nan 0.000 0.484 31 H N 3.810 122.860 119.070 -0.034 0.000 3.025 31 H HA -0.059 4.497 4.556 -0.000 0.000 0.365 31 H C 1.484 176.842 175.328 0.049 0.000 1.204 31 H CA 1.102 57.176 56.048 0.043 0.000 1.406 31 H CB 1.073 30.963 29.762 0.213 0.000 1.355 31 H HN 0.724 nan 8.280 nan 0.000 0.610 32 S N 1.340 116.920 115.700 -0.201 0.000 2.561 32 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 32 S C 1.155 175.841 174.600 0.143 0.000 0.977 32 S CA 0.557 58.740 58.200 -0.029 0.000 0.926 32 S CB -0.187 62.946 63.200 -0.113 0.000 0.769 32 S HN 0.753 nan 8.310 nan 0.000 0.533 33 N N 1.063 119.994 118.700 0.385 0.000 2.398 33 N HA 0.267 5.007 4.740 -0.000 0.000 0.188 33 N C 1.237 176.825 175.510 0.131 0.000 1.122 33 N CA 0.679 53.876 53.050 0.245 0.000 0.866 33 N CB -0.319 38.323 38.487 0.258 0.000 0.970 33 N HN 0.513 nan 8.380 nan 0.000 0.462 34 G N -0.693 108.174 108.800 0.111 0.000 2.213 34 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.236 34 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.236 34 G C -0.417 174.462 174.900 -0.036 0.000 0.991 34 G CA -0.168 44.952 45.100 0.034 0.000 0.629 34 G HN 0.441 nan 8.290 nan 0.000 0.517 35 N N 1.437 120.075 118.700 -0.104 0.000 2.472 35 N HA 0.469 5.209 4.740 -0.000 0.000 0.277 35 N C -0.261 174.958 175.510 -0.485 0.000 1.081 35 N CA 0.352 53.179 53.050 -0.373 0.000 0.973 35 N CB 1.204 39.291 38.487 -0.667 0.000 1.105 35 N HN 0.148 nan 8.380 nan 0.000 0.470 36 T N 3.178 117.507 114.554 -0.376 0.000 2.794 36 T HA 0.174 4.524 4.350 -0.000 0.000 0.304 36 T C 0.134 174.625 174.700 -0.350 0.000 0.973 36 T CA -0.208 61.737 62.100 -0.258 0.000 0.972 36 T CB -0.487 68.339 68.868 -0.070 0.000 0.952 36 T HN 0.258 nan 8.240 nan 0.000 0.509 37 Y N 3.381 123.645 120.300 -0.059 0.000 2.623 37 Y HA 0.338 4.888 4.550 -0.000 0.000 0.341 37 Y C 0.308 176.137 175.900 -0.118 0.000 1.292 37 Y CA -0.856 57.219 58.100 -0.042 0.000 1.840 37 Y CB -0.300 38.153 38.460 -0.012 0.000 1.865 37 Y HN 0.475 nan 8.280 nan 0.000 0.440 38 L N 2.532 123.679 121.223 -0.128 0.000 2.282 38 L HA 0.498 4.838 4.340 -0.000 0.000 0.288 38 L C -0.722 176.080 176.870 -0.113 0.000 1.033 38 L CA -0.170 54.483 54.840 -0.312 0.000 0.807 38 L CB 0.977 42.558 42.059 -0.797 0.000 1.209 38 L HN 0.367 nan 8.230 nan 0.000 0.423 39 E N 3.380 123.563 120.200 -0.029 0.000 2.340 39 E HA 0.396 4.746 4.350 -0.000 0.000 0.273 39 E C -1.917 174.679 176.600 -0.007 0.000 0.891 39 E CA -0.456 55.986 56.400 0.069 0.000 0.757 39 E CB 1.510 31.335 29.700 0.209 0.000 1.231 39 E HN 0.468 nan 8.360 nan 0.000 0.439 40 W N 1.302 122.625 121.300 0.037 0.000 2.573 40 W HA 0.510 5.170 4.660 -0.000 0.000 0.326 40 W C -0.850 175.629 176.519 -0.067 0.000 1.049 40 W CA -0.338 57.095 57.345 0.145 0.000 1.220 40 W CB 1.033 30.585 29.460 0.154 0.000 1.373 40 W HN 0.443 nan 8.180 nan 0.000 0.507 41 Y N 2.695 123.283 120.300 0.479 0.000 2.545 41 Y HA 0.617 5.167 4.550 -0.000 0.000 0.348 41 Y C -0.615 175.427 175.900 0.236 0.000 1.002 41 Y CA -1.461 56.814 58.100 0.291 0.000 1.039 41 Y CB 1.909 40.517 38.460 0.246 0.000 1.271 41 Y HN 0.183 nan 8.280 nan 0.000 0.467 42 L N 2.864 124.180 121.223 0.155 0.000 2.385 42 L HA 0.579 4.919 4.340 -0.000 0.000 0.273 42 L C -1.254 175.581 176.870 -0.059 0.000 0.990 42 L CA -0.528 54.196 54.840 -0.194 0.000 0.821 42 L CB 2.035 43.844 42.059 -0.417 0.000 1.279 42 L HN 0.729 nan 8.230 nan 0.000 0.412 43 Q N 4.192 123.945 119.800 -0.078 0.000 2.310 43 Q HA 0.481 4.821 4.340 -0.000 0.000 0.270 43 Q C -1.377 174.601 176.000 -0.036 0.000 1.025 43 Q CA -0.761 55.049 55.803 0.013 0.000 0.772 43 Q CB 1.571 30.407 28.738 0.163 0.000 1.253 43 Q HN 0.709 nan 8.270 nan 0.000 0.450 44 K N 3.522 123.908 120.400 -0.024 0.000 2.095 44 K HA 0.492 4.812 4.320 -0.000 0.000 0.252 44 K C -2.540 174.063 176.600 0.004 0.000 0.977 44 K CA -2.054 54.224 56.287 -0.015 0.000 0.900 44 K CB 0.689 33.182 32.500 -0.011 0.000 1.060 44 K HN 0.421 nan 8.250 nan 0.000 0.449 45 P HA -0.057 nan 4.420 nan 0.000 0.263 45 P C 0.610 177.917 177.300 0.011 0.000 1.195 45 P CA 0.953 64.063 63.100 0.016 0.000 0.762 45 P CB 0.201 31.911 31.700 0.017 0.000 0.799 46 G N 1.568 110.374 108.800 0.011 0.000 2.179 46 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.260 46 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.260 46 G C 0.186 175.085 174.900 -0.001 0.000 0.977 46 G CA -0.229 44.874 45.100 0.004 0.000 0.641 46 G HN 0.555 nan 8.290 nan 0.000 0.533 47 Q N 0.523 120.323 119.800 -0.000 0.000 2.199 47 Q HA 0.600 4.940 4.340 -0.000 0.000 0.232 47 Q C 0.825 176.818 176.000 -0.011 0.000 0.969 47 Q CA 0.196 55.997 55.803 -0.004 0.000 0.925 47 Q CB 1.515 30.252 28.738 -0.001 0.000 1.198 47 Q HN 0.685 nan 8.270 nan 0.000 0.494 48 S N 0.329 116.018 115.700 -0.019 0.000 2.655 48 S HA 0.480 4.950 4.470 -0.000 0.000 0.265 48 S C -2.367 172.222 174.600 -0.019 0.000 1.240 48 S CA -1.052 57.126 58.200 -0.037 0.000 0.986 48 S CB 0.451 63.624 63.200 -0.044 0.000 0.985 48 S HN 0.240 nan 8.310 nan 0.000 0.562 49 P HA 0.360 nan 4.420 nan 0.000 0.274 49 P C -1.212 176.138 177.300 0.082 0.000 1.237 49 P CA -0.472 62.648 63.100 0.032 0.000 0.793 49 P CB 0.302 31.967 31.700 -0.059 0.000 0.977 50 K N 0.805 121.291 120.400 0.143 0.000 2.464 50 K HA 0.609 4.929 4.320 -0.000 0.000 0.253 50 K C -1.282 175.349 176.600 0.050 0.000 0.933 50 K CA -1.170 55.175 56.287 0.097 0.000 0.801 50 K CB 1.219 33.740 32.500 0.035 0.000 1.271 50 K HN 0.108 nan 8.250 nan 0.000 0.430 51 L N 4.082 125.220 121.223 -0.140 0.000 2.361 51 L HA 0.183 4.523 4.340 -0.000 0.000 0.278 51 L C -0.029 176.697 176.870 -0.241 0.000 1.113 51 L CA 0.101 54.637 54.840 -0.508 0.000 0.849 51 L CB 0.079 41.668 42.059 -0.783 0.000 1.155 51 L HN 0.879 nan 8.230 nan 0.000 0.452 52 L N 4.766 125.870 121.223 -0.197 0.000 2.276 52 L HA 0.286 4.626 4.340 -0.000 0.000 0.194 52 L C 0.056 176.968 176.870 0.070 0.000 1.099 52 L CA 0.121 54.920 54.840 -0.070 0.000 0.800 52 L CB -0.057 41.935 42.059 -0.111 0.000 0.994 52 L HN 0.420 nan 8.230 nan 0.000 0.475 53 I N -0.800 119.837 120.570 0.111 0.000 2.646 53 I HA 0.324 4.494 4.170 -0.000 0.000 0.299 53 I C -0.823 175.419 176.117 0.208 0.000 1.036 53 I CA -0.720 60.704 61.300 0.207 0.000 1.074 53 I CB 1.937 40.108 38.000 0.285 0.000 1.258 53 I HN 0.027 nan 8.210 nan 0.000 0.430 54 Y N 2.145 122.481 120.300 0.059 0.000 2.609 54 Y HA 0.575 5.125 4.550 -0.000 0.000 0.342 54 Y C -0.066 175.870 175.900 0.059 0.000 1.058 54 Y CA -2.044 56.081 58.100 0.042 0.000 1.055 54 Y CB 1.150 39.628 38.460 0.029 0.000 1.292 54 Y HN 0.507 nan 8.280 nan 0.000 0.476 55 K N 2.077 122.490 120.400 0.020 0.000 3.071 55 K HA -0.243 4.077 4.320 -0.000 0.000 0.262 55 K C 0.326 176.845 176.600 -0.134 0.000 0.977 55 K CA 1.004 57.221 56.287 -0.116 0.000 0.721 55 K CB -1.541 30.860 32.500 -0.165 0.000 1.293 55 K HN 0.957 nan 8.250 nan 0.000 0.475 56 V N -3.397 116.473 119.914 -0.073 0.000 0.473 56 V HA -0.449 3.671 4.120 -0.000 0.000 0.092 56 V C 1.240 177.384 176.094 0.084 0.000 2.433 56 V CA 2.665 64.974 62.300 0.015 0.000 3.661 56 V CB -1.365 30.495 31.823 0.062 0.000 0.941 56 V HN 0.737 nan 8.190 nan 0.000 0.987 57 S N -1.449 114.241 115.700 -0.016 0.000 2.733 57 S HA 0.288 4.758 4.470 -0.000 0.000 0.247 57 S C 0.110 174.662 174.600 -0.080 0.000 1.043 57 S CA 0.062 58.258 58.200 -0.007 0.000 1.066 57 S CB 0.054 63.258 63.200 0.006 0.000 1.045 57 S HN 0.732 nan 8.310 nan 0.000 0.586 58 N N 2.453 121.009 118.700 -0.240 0.000 2.444 58 N HA 0.273 5.012 4.740 -0.000 0.000 0.271 58 N C -0.668 174.767 175.510 -0.125 0.000 1.069 58 N CA -0.357 52.487 53.050 -0.344 0.000 0.965 58 N CB 0.925 38.809 38.487 -1.005 0.000 1.092 58 N HN 0.243 nan 8.380 nan 0.000 0.476 59 R N 1.514 122.040 120.500 0.044 0.000 2.438 59 R HA 0.131 4.471 4.340 -0.000 0.000 0.287 59 R C -0.135 176.365 176.300 0.333 0.000 1.077 59 R CA -0.322 55.874 56.100 0.160 0.000 1.034 59 R CB 0.574 30.939 30.300 0.108 0.000 0.993 59 R HN 0.443 nan 8.270 nan 0.000 0.459 60 F N 1.392 121.454 119.950 0.188 0.000 2.429 60 F HA 0.070 4.597 4.527 -0.000 0.000 0.348 60 F C 0.590 176.424 175.800 0.057 0.000 1.109 60 F CA -0.288 57.797 58.000 0.142 0.000 1.232 60 F CB 1.217 40.233 39.000 0.028 0.000 1.157 60 F HN 0.346 nan 8.300 nan 0.000 0.564 61 S N 3.610 118.862 115.700 -0.748 0.000 2.555 61 S HA 0.397 4.867 4.470 -0.000 0.000 0.293 61 S C 0.791 175.054 174.600 -0.562 0.000 1.248 61 S CA 0.981 58.852 58.200 -0.548 0.000 1.096 61 S CB -0.698 62.232 63.200 -0.451 0.000 0.881 61 S HN 1.437 nan 8.310 nan 0.000 0.498 62 G N 3.019 111.668 108.800 -0.251 0.000 2.205 62 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.180 62 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.180 62 G C -0.232 174.631 174.900 -0.062 0.000 1.004 62 G CA -0.140 44.872 45.100 -0.147 0.000 0.670 62 G HN 0.810 nan 8.290 nan 0.000 0.496 63 V N 2.160 122.049 119.914 -0.042 0.000 2.398 63 V HA 0.525 4.645 4.120 -0.000 0.000 0.286 63 V C -1.843 174.295 176.094 0.073 0.000 1.026 63 V CA -1.701 60.594 62.300 -0.009 0.000 0.868 63 V CB 1.629 33.432 31.823 -0.033 0.000 0.982 63 V HN 0.122 nan 8.190 nan 0.000 0.443 64 P HA 0.104 nan 4.420 nan 0.000 0.267 64 P C 0.317 177.753 177.300 0.227 0.000 1.205 64 P CA -0.174 63.042 63.100 0.194 0.000 0.765 64 P CB 0.424 32.274 31.700 0.250 0.000 0.828 65 D N 3.607 124.081 120.400 0.123 0.000 2.403 65 D HA -0.174 4.466 4.640 -0.000 0.000 0.227 65 D C 1.106 177.449 176.300 0.071 0.000 0.995 65 D CA 0.524 54.582 54.000 0.098 0.000 0.928 65 D CB -0.320 40.510 40.800 0.051 0.000 0.887 65 D HN 0.484 nan 8.370 nan 0.000 0.529 66 R N -0.764 119.773 120.500 0.062 0.000 2.307 66 R HA 0.085 4.425 4.340 -0.000 0.000 0.199 66 R C -0.060 176.119 176.300 -0.202 0.000 1.000 66 R CA 0.014 56.070 56.100 -0.072 0.000 1.023 66 R CB -0.523 29.705 30.300 -0.120 0.000 0.908 66 R HN 0.013 nan 8.270 nan 0.000 0.473 67 F N 1.950 121.883 119.950 -0.028 0.000 2.411 67 F HA 0.330 4.857 4.527 -0.000 0.000 0.350 67 F C 0.230 175.997 175.800 -0.056 0.000 1.114 67 F CA -0.363 57.606 58.000 -0.052 0.000 1.135 67 F CB 1.673 40.664 39.000 -0.014 0.000 1.120 67 F HN 0.067 nan 8.300 nan 0.000 0.495 68 S N 1.357 117.091 115.700 0.058 0.000 2.541 68 S HA 0.874 5.344 4.470 -0.000 0.000 0.271 68 S C -0.693 173.890 174.600 -0.028 0.000 1.133 68 S CA -0.975 57.239 58.200 0.025 0.000 0.876 68 S CB 1.679 64.879 63.200 0.000 0.000 1.105 68 S HN 0.899 nan 8.310 nan 0.000 0.470 69 G N 0.841 109.650 108.800 0.015 0.000 2.513 69 G HA2 0.671 4.631 3.960 -0.000 0.000 0.317 69 G HA3 0.671 4.631 3.960 -0.000 0.000 0.317 69 G C -0.517 174.453 174.900 0.117 0.000 1.277 69 G CA -0.648 44.484 45.100 0.053 0.000 0.955 69 G HN 1.201 nan 8.290 nan 0.000 0.484 70 S N 0.098 115.896 115.700 0.163 0.000 2.745 70 S HA 0.996 5.466 4.470 -0.000 0.000 0.306 70 S C 0.110 174.881 174.600 0.285 0.000 1.137 70 S CA -0.340 57.959 58.200 0.165 0.000 0.900 70 S CB 2.010 65.265 63.200 0.091 0.000 1.176 70 S HN 2.368 nan 8.310 nan 0.000 0.520 71 G N -0.329 108.601 108.800 0.217 0.000 2.347 71 G HA2 0.461 4.421 3.960 -0.000 0.000 0.477 71 G HA3 0.461 4.421 3.960 -0.000 0.000 0.477 71 G C -0.921 174.062 174.900 0.138 0.000 1.349 71 G CA -0.219 44.998 45.100 0.195 0.000 1.000 71 G HN 2.158 nan 8.290 nan 0.000 0.605 72 S N -1.017 114.609 115.700 -0.124 0.000 2.570 72 S HA 0.792 5.261 4.470 -0.000 0.000 0.286 72 S C 0.931 175.407 174.600 -0.206 0.000 1.143 72 S CA 0.781 58.955 58.200 -0.043 0.000 0.921 72 S CB 1.309 64.495 63.200 -0.023 0.000 1.108 72 S HN 3.030 nan 8.310 nan 0.000 0.456 73 G N 2.710 111.491 108.800 -0.031 0.000 5.452 73 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.310 73 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.310 73 G C 0.865 175.725 174.900 -0.066 0.000 1.392 73 G CA 1.343 46.423 45.100 -0.033 0.000 0.942 73 G HN 2.361 nan 8.290 nan 0.000 0.776 74 T N -2.707 111.662 114.554 -0.310 0.000 3.253 74 T HA 0.423 4.773 4.350 -0.000 0.000 0.299 74 T C -0.342 174.040 174.700 -0.531 0.000 0.927 74 T CA 1.100 63.049 62.100 -0.251 0.000 0.926 74 T CB 0.837 69.659 68.868 -0.076 0.000 1.183 74 T HN 0.623 nan 8.240 nan 0.000 0.557 75 D N 0.434 120.223 120.400 -1.019 0.000 2.686 75 D HA 0.499 5.139 4.640 -0.000 0.000 0.249 75 D C -1.573 174.239 176.300 -0.814 0.000 1.260 75 D CA -0.255 53.336 54.000 -0.680 0.000 0.910 75 D CB 1.386 42.002 40.800 -0.307 0.000 1.323 75 D HN 0.190 nan 8.370 nan 0.000 0.561 76 F N 0.639 120.659 119.950 0.117 0.000 2.588 76 F HA 0.469 4.996 4.527 -0.000 0.000 0.314 76 F C 0.393 176.375 175.800 0.303 0.000 1.069 76 F CA -0.602 57.517 58.000 0.199 0.000 0.931 76 F CB 2.396 41.522 39.000 0.209 0.000 1.260 76 F HN -0.067 nan 8.300 nan 0.000 0.465 77 T N 2.624 117.468 114.554 0.482 0.000 2.900 77 T HA 0.611 4.961 4.350 -0.000 0.000 0.295 77 T C -1.661 173.079 174.700 0.067 0.000 1.044 77 T CA -0.540 61.729 62.100 0.282 0.000 0.995 77 T CB 2.112 71.045 68.868 0.108 0.000 1.072 77 T HN 0.461 nan 8.240 nan 0.000 0.473 78 L N 2.877 123.878 121.223 -0.370 0.000 2.322 78 L HA 0.604 4.944 4.340 -0.000 0.000 0.281 78 L C -0.863 175.757 176.870 -0.415 0.000 1.014 78 L CA -0.285 54.119 54.840 -0.726 0.000 0.815 78 L CB 0.832 41.953 42.059 -1.563 0.000 1.247 78 L HN 0.505 nan 8.230 nan 0.000 0.421 79 K N 6.034 126.258 120.400 -0.293 0.000 2.345 79 K HA 0.573 4.893 4.320 -0.000 0.000 0.255 79 K C -1.420 175.009 176.600 -0.285 0.000 0.934 79 K CA -0.697 55.444 56.287 -0.242 0.000 0.801 79 K CB 2.319 34.727 32.500 -0.153 0.000 1.137 79 K HN 0.362 nan 8.250 nan 0.000 0.424 80 I N 2.131 122.492 120.570 -0.348 0.000 2.382 80 I HA 0.074 4.244 4.170 -0.000 0.000 0.285 80 I C 0.027 175.955 176.117 -0.314 0.000 1.007 80 I CA -0.167 60.849 61.300 -0.472 0.000 1.142 80 I CB 1.684 39.316 38.000 -0.612 0.000 1.289 80 I HN 0.537 nan 8.210 nan 0.000 0.453 81 S N 5.759 121.300 115.700 -0.265 0.000 2.525 81 S HA 0.640 5.110 4.470 -0.000 0.000 0.278 81 S C 0.180 174.675 174.600 -0.175 0.000 1.234 81 S CA -0.850 57.244 58.200 -0.176 0.000 1.058 81 S CB 0.879 64.004 63.200 -0.125 0.000 0.983 81 S HN 0.617 nan 8.310 nan 0.000 0.495 82 R N 0.011 120.435 120.500 -0.128 0.000 3.084 82 R HA -0.101 4.239 4.340 -0.000 0.000 0.258 82 R C -0.801 175.428 176.300 -0.118 0.000 0.914 82 R CA 0.092 56.131 56.100 -0.101 0.000 0.646 82 R CB -2.330 27.923 30.300 -0.079 0.000 1.330 82 R HN 0.579 nan 8.270 nan 0.000 0.465 83 V N 1.603 121.447 119.914 -0.118 0.000 2.694 83 V HA -0.073 4.047 4.120 -0.000 0.000 0.306 83 V C 1.156 177.221 176.094 -0.048 0.000 1.054 83 V CA 0.926 63.163 62.300 -0.104 0.000 1.161 83 V CB 0.880 32.657 31.823 -0.077 0.000 0.916 83 V HN 0.347 nan 8.190 nan 0.000 0.490 84 E N 2.322 122.512 120.200 -0.018 0.000 2.263 84 E HA 0.604 4.954 4.350 -0.000 0.000 0.264 84 E C 0.856 177.482 176.600 0.044 0.000 0.923 84 E CA -0.262 56.149 56.400 0.017 0.000 0.802 84 E CB 1.707 31.427 29.700 0.033 0.000 1.228 84 E HN 0.662 nan 8.360 nan 0.000 0.417 85 A N 1.994 124.835 122.820 0.034 0.000 2.024 85 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 85 A C 1.513 179.129 177.584 0.053 0.000 1.164 85 A CA 1.804 53.862 52.037 0.035 0.000 0.643 85 A CB -0.631 18.381 19.000 0.019 0.000 0.806 85 A HN 0.717 nan 8.150 nan 0.000 0.451 86 E N -0.552 119.689 120.200 0.068 0.000 2.481 86 E HA -0.055 4.295 4.350 -0.000 0.000 0.195 86 E C 0.319 176.995 176.600 0.128 0.000 1.047 86 E CA 0.693 57.141 56.400 0.081 0.000 0.867 86 E CB -0.110 29.637 29.700 0.078 0.000 0.858 86 E HN 0.408 nan 8.360 nan 0.000 0.513 87 D N 0.915 121.417 120.400 0.169 0.000 2.348 87 D HA 0.078 4.718 4.640 -0.000 0.000 0.211 87 D C 0.371 176.823 176.300 0.253 0.000 0.998 87 D CA 0.205 54.377 54.000 0.287 0.000 0.873 87 D CB 0.186 41.156 40.800 0.284 0.000 0.925 87 D HN 0.189 nan 8.370 nan 0.000 0.524 88 L N 0.532 121.844 121.223 0.148 0.000 2.455 88 L HA 0.402 4.742 4.340 -0.000 0.000 0.272 88 L C 1.244 178.158 176.870 0.072 0.000 1.174 88 L CA 0.211 55.125 54.840 0.123 0.000 0.869 88 L CB 0.662 42.767 42.059 0.075 0.000 1.130 88 L HN 0.081 nan 8.230 nan 0.000 0.474 89 G N 2.313 111.153 108.800 0.066 0.000 2.368 89 G HA2 0.225 4.185 3.960 -0.000 0.000 0.269 89 G HA3 0.225 4.185 3.960 -0.000 0.000 0.269 89 G C -1.762 173.104 174.900 -0.057 0.000 1.291 89 G CA -0.754 44.328 45.100 -0.029 0.000 0.903 89 G HN 0.306 nan 8.290 nan 0.000 0.483 90 V N 0.559 120.369 119.914 -0.173 0.000 2.459 90 V HA 0.619 4.739 4.120 -0.000 0.000 0.295 90 V C -1.124 174.714 176.094 -0.427 0.000 1.029 90 V CA -0.553 61.608 62.300 -0.231 0.000 0.874 90 V CB 1.219 32.891 31.823 -0.253 0.000 0.985 90 V HN 0.572 nan 8.190 nan 0.000 0.438 91 Y N 3.956 124.126 120.300 -0.216 0.000 2.331 91 Y HA 0.619 5.168 4.550 -0.000 0.000 0.338 91 Y C -0.519 175.341 175.900 -0.067 0.000 0.976 91 Y CA -0.480 57.614 58.100 -0.010 0.000 1.137 91 Y CB 1.432 39.989 38.460 0.161 0.000 1.172 91 Y HN 0.545 nan 8.280 nan 0.000 0.478 92 Y N 2.168 122.767 120.300 0.498 0.000 2.364 92 Y HA 0.497 5.047 4.550 -0.000 0.000 0.340 92 Y C 0.253 176.411 175.900 0.429 0.000 0.975 92 Y CA -1.535 56.818 58.100 0.422 0.000 1.089 92 Y CB 1.081 39.735 38.460 0.323 0.000 1.192 92 Y HN 0.695 nan 8.280 nan 0.000 0.454 93 c N 2.468 121.191 118.600 0.205 0.000 2.364 93 c HA 0.846 5.416 4.570 -0.000 0.000 0.356 93 c C -0.605 173.496 174.090 0.019 0.000 1.201 93 c CA -1.152 54.949 56.329 -0.381 0.000 2.227 93 c CB 0.007 41.808 42.510 -1.183 0.000 2.387 93 c HN 0.849 nan 8.230 nan 0.000 0.546 94 F N 2.743 122.538 119.950 -0.259 0.000 2.591 94 F HA 0.620 5.147 4.527 -0.000 0.000 0.309 94 F C -0.838 174.762 175.800 -0.333 0.000 1.098 94 F CA -0.544 57.255 58.000 -0.336 0.000 0.937 94 F CB 1.718 40.441 39.000 -0.461 0.000 1.250 94 F HN 0.846 nan 8.300 nan 0.000 0.447 95 Q N 3.570 122.658 119.800 -1.187 0.000 2.312 95 Q HA 0.680 5.020 4.340 -0.000 0.000 0.263 95 Q C -0.643 174.504 176.000 -1.420 0.000 0.995 95 Q CA -0.687 54.555 55.803 -0.934 0.000 0.853 95 Q CB 1.871 30.309 28.738 -0.499 0.000 1.300 95 Q HN 0.881 nan 8.270 nan 0.000 0.448 96 G N 1.054 109.497 108.800 -0.595 0.000 4.250 96 G HA2 0.237 4.197 3.960 -0.000 0.000 0.295 96 G HA3 0.237 4.197 3.960 -0.000 0.000 0.295 96 G C 0.019 174.838 174.900 -0.133 0.000 1.081 96 G CA -0.225 44.719 45.100 -0.261 0.000 0.854 96 G HN 0.559 nan 8.290 nan 0.000 0.524 97 S N -0.251 115.374 115.700 -0.124 0.000 2.502 97 S HA 0.210 4.680 4.470 -0.000 0.000 0.228 97 S C 0.464 175.019 174.600 -0.074 0.000 1.061 97 S CA 0.118 58.313 58.200 -0.008 0.000 0.935 97 S CB 0.210 63.337 63.200 -0.122 0.000 0.809 97 S HN 0.435 nan 8.310 nan 0.000 0.510 98 H N 0.379 119.438 119.070 -0.018 0.000 2.529 98 H HA 0.515 5.071 4.556 -0.000 0.000 0.348 98 H C -0.643 174.646 175.328 -0.065 0.000 1.152 98 H CA -0.790 55.235 56.048 -0.038 0.000 1.202 98 H CB 1.096 30.826 29.762 -0.054 0.000 1.562 98 H HN -0.072 nan 8.280 nan 0.000 0.515 99 V N 5.278 125.253 119.914 0.101 0.000 2.407 99 V HA 0.203 4.323 4.120 -0.000 0.000 0.278 99 V C -1.583 174.516 176.094 0.009 0.000 1.037 99 V CA -1.235 61.083 62.300 0.031 0.000 0.900 99 V CB 1.044 32.882 31.823 0.024 0.000 0.983 99 V HN 0.680 nan 8.190 nan 0.000 0.459 100 P HA 0.368 nan 4.420 nan 0.000 0.281 100 P C -0.899 176.371 177.300 -0.050 0.000 1.249 100 P CA -0.724 62.370 63.100 -0.010 0.000 0.810 100 P CB 0.832 32.531 31.700 -0.003 0.000 1.008 101 L N 1.924 123.111 121.223 -0.059 0.000 2.485 101 L HA 0.289 4.629 4.340 -0.000 0.000 0.275 101 L C 1.161 177.898 176.870 -0.222 0.000 1.207 101 L CA 1.080 55.812 54.840 -0.182 0.000 0.855 101 L CB -0.501 41.583 42.059 0.041 0.000 1.114 101 L HN 0.658 nan 8.230 nan 0.000 0.485 102 T N -0.273 113.955 114.554 -0.543 0.000 2.933 102 T HA 0.721 5.071 4.350 -0.000 0.000 0.305 102 T C -0.587 173.839 174.700 -0.456 0.000 1.092 102 T CA -0.710 61.196 62.100 -0.324 0.000 1.008 102 T CB 1.068 69.846 68.868 -0.149 0.000 1.102 102 T HN 0.064 nan 8.240 nan 0.000 0.469 103 F N 0.466 120.427 119.950 0.018 0.000 2.541 103 F HA 0.763 5.290 4.527 -0.000 0.000 0.331 103 F C 1.278 177.121 175.800 0.073 0.000 1.057 103 F CA -0.690 57.357 58.000 0.079 0.000 0.975 103 F CB 1.322 40.337 39.000 0.026 0.000 1.246 103 F HN 0.998 nan 8.300 nan 0.000 0.484 104 G N -0.178 108.831 108.800 0.348 0.000 2.653 104 G HA2 0.406 4.366 3.960 -0.000 0.000 0.265 104 G HA3 0.406 4.366 3.960 -0.000 0.000 0.265 104 G C 0.573 175.698 174.900 0.374 0.000 1.237 104 G CA -0.144 45.127 45.100 0.285 0.000 0.946 104 G HN 0.881 nan 8.290 nan 0.000 0.522 105 A N -1.125 121.860 122.820 0.274 0.000 2.167 105 A HA 0.516 4.836 4.320 -0.000 0.000 0.214 105 A C 1.490 179.262 177.584 0.313 0.000 1.151 105 A CA 1.407 53.600 52.037 0.260 0.000 0.735 105 A CB -0.921 18.172 19.000 0.156 0.000 0.802 105 A HN 2.566 nan 8.150 nan 0.000 0.467 106 G N -1.930 107.031 108.800 0.269 0.000 2.721 106 G HA2 0.050 4.010 3.960 -0.000 0.000 0.686 106 G HA3 0.050 4.010 3.960 -0.000 0.000 0.686 106 G C -0.440 174.454 174.900 -0.010 0.000 1.236 106 G CA -0.361 44.699 45.100 -0.067 0.000 0.786 106 G HN 0.649 nan 8.290 nan 0.000 0.616 107 T N 1.533 116.094 114.554 0.013 0.000 2.823 107 T HA 0.572 4.922 4.350 -0.000 0.000 0.279 107 T C 0.291 175.044 174.700 0.088 0.000 0.998 107 T CA -0.528 61.623 62.100 0.085 0.000 0.994 107 T CB 1.769 70.726 68.868 0.149 0.000 0.960 107 T HN 0.682 nan 8.240 nan 0.000 0.448 108 K N 2.924 123.369 120.400 0.074 0.000 2.263 108 K HA 0.400 4.720 4.320 -0.000 0.000 0.282 108 K C -0.793 175.883 176.600 0.128 0.000 1.089 108 K CA -0.714 55.623 56.287 0.085 0.000 0.907 108 K CB 0.043 32.582 32.500 0.064 0.000 1.148 108 K HN 0.325 nan 8.250 nan 0.000 0.470 109 L N 4.394 125.731 121.223 0.190 0.000 2.342 109 L HA 0.280 4.620 4.340 -0.000 0.000 0.285 109 L C -0.664 176.293 176.870 0.144 0.000 1.095 109 L CA 0.747 55.698 54.840 0.184 0.000 0.843 109 L CB 0.124 42.369 42.059 0.310 0.000 1.201 109 L HN 0.715 nan 8.230 nan 0.000 0.445 110 E N 3.452 123.731 120.200 0.130 0.000 2.355 110 E HA 0.503 4.853 4.350 -0.000 0.000 0.261 110 E C -1.163 175.512 176.600 0.126 0.000 0.943 110 E CA -1.036 55.451 56.400 0.145 0.000 0.806 110 E CB 1.826 31.658 29.700 0.219 0.000 1.286 110 E HN 0.459 nan 8.360 nan 0.000 0.424 111 L N 1.760 123.051 121.223 0.113 0.000 2.312 111 L HA 0.340 4.680 4.340 -0.000 0.000 0.281 111 L C 0.192 177.095 176.870 0.054 0.000 1.070 111 L CA -0.303 54.569 54.840 0.052 0.000 0.805 111 L CB 0.974 43.027 42.059 -0.010 0.000 1.174 111 L HN 0.366 nan 8.230 nan 0.000 0.434 112 K N 3.739 124.145 120.400 0.011 0.000 2.107 112 K HA 0.499 4.819 4.320 -0.000 0.000 0.251 112 K C -0.546 175.903 176.600 -0.253 0.000 1.012 112 K CA -0.463 55.809 56.287 -0.026 0.000 0.920 112 K CB 0.954 33.477 32.500 0.037 0.000 1.033 112 K HN 0.510 nan 8.250 nan 0.000 0.478 113 R N 0.835 121.066 120.500 -0.447 0.000 2.739 113 R HA 0.253 4.593 4.340 -0.000 0.000 0.266 113 R C -1.755 174.359 176.300 -0.310 0.000 1.044 113 R CA -0.586 55.202 56.100 -0.520 0.000 0.885 113 R CB 1.300 31.067 30.300 -0.889 0.000 1.260 113 R HN 0.789 nan 8.270 nan 0.000 0.477 114 A N 2.475 125.223 122.820 -0.121 0.000 2.511 114 A HA 0.172 4.492 4.320 -0.000 0.000 0.242 114 A C -0.290 177.374 177.584 0.134 0.000 1.069 114 A CA 0.084 52.136 52.037 0.024 0.000 0.763 114 A CB 0.060 19.073 19.000 0.020 0.000 1.001 114 A HN 0.606 nan 8.150 nan 0.000 0.498 115 D N 0.364 120.898 120.400 0.222 0.000 2.390 115 D HA 0.435 5.075 4.640 -0.000 0.000 0.236 115 D C 0.164 176.623 176.300 0.264 0.000 1.189 115 D CA 1.644 55.834 54.000 0.317 0.000 0.887 115 D CB 0.814 41.750 40.800 0.226 0.000 1.198 115 D HN 0.830 nan 8.370 nan 0.000 0.444 116 A N 0.521 123.545 122.820 0.340 0.000 2.491 116 A HA 0.622 4.942 4.320 -0.000 0.000 0.293 116 A C -0.487 177.266 177.584 0.282 0.000 1.047 116 A CA -0.561 51.632 52.037 0.260 0.000 0.735 116 A CB 1.130 20.261 19.000 0.217 0.000 1.281 116 A HN 0.550 nan 8.150 nan 0.000 0.398 117 A N 3.325 126.263 122.820 0.196 0.000 2.425 117 A HA 0.695 5.015 4.320 -0.000 0.000 0.242 117 A C -2.411 175.221 177.584 0.081 0.000 1.077 117 A CA -0.900 51.211 52.037 0.123 0.000 0.781 117 A CB -0.512 18.547 19.000 0.099 0.000 1.020 117 A HN 0.527 nan 8.150 nan 0.000 0.494 118 P HA 0.354 nan 4.420 nan 0.000 0.281 118 P C -0.669 176.655 177.300 0.040 0.000 1.249 118 P CA -0.197 62.924 63.100 0.035 0.000 0.810 118 P CB 0.835 32.417 31.700 -0.197 0.000 1.008 119 T N 1.010 115.615 114.554 0.085 0.000 2.762 119 T HA 0.321 4.671 4.350 -0.000 0.000 0.303 119 T C 0.093 174.840 174.700 0.079 0.000 0.977 119 T CA -0.428 61.714 62.100 0.070 0.000 0.961 119 T CB -0.031 68.884 68.868 0.079 0.000 0.944 119 T HN 0.039 nan 8.240 nan 0.000 0.481 120 V N 3.794 123.730 119.914 0.038 0.000 2.439 120 V HA 0.499 4.619 4.120 -0.000 0.000 0.282 120 V C 0.166 176.277 176.094 0.029 0.000 1.039 120 V CA -0.611 61.708 62.300 0.030 0.000 0.913 120 V CB 1.349 33.149 31.823 -0.038 0.000 0.983 120 V HN 0.973 nan 8.190 nan 0.000 0.460 121 S N 5.728 121.474 115.700 0.077 0.000 2.561 121 S HA 0.653 5.123 4.470 -0.000 0.000 0.303 121 S C -0.569 173.941 174.600 -0.150 0.000 1.110 121 S CA -0.438 57.738 58.200 -0.041 0.000 1.034 121 S CB 1.846 65.141 63.200 0.159 0.000 1.010 121 S HN 0.628 nan 8.310 nan 0.000 0.482 122 I N 2.961 123.326 120.570 -0.341 0.000 2.412 122 I HA 0.569 4.739 4.170 -0.000 0.000 0.296 122 I C -1.709 174.079 176.117 -0.548 0.000 0.987 122 I CA -1.130 60.043 61.300 -0.212 0.000 1.180 122 I CB 0.895 38.915 38.000 0.033 0.000 1.340 122 I HN 0.586 nan 8.210 nan 0.000 0.455 123 F N 7.852 127.739 119.950 -0.104 0.000 2.553 123 F HA 0.433 4.960 4.527 -0.000 0.000 0.335 123 F C -2.064 173.546 175.800 -0.315 0.000 1.148 123 F CA -2.075 55.794 58.000 -0.218 0.000 0.963 123 F CB 1.296 40.197 39.000 -0.166 0.000 1.217 123 F HN 0.263 nan 8.300 nan 0.000 0.441 124 P HA 0.093 nan 4.420 nan 0.000 0.268 124 P C -2.580 174.594 177.300 -0.209 0.000 1.208 124 P CA -1.040 61.756 63.100 -0.507 0.000 0.777 124 P CB 0.025 31.323 31.700 -0.670 0.000 0.875 125 P HA 0.010 nan 4.420 nan 0.000 0.266 125 P C 0.094 177.301 177.300 -0.156 0.000 1.195 125 P CA 0.267 63.213 63.100 -0.256 0.000 0.768 125 P CB 0.098 31.511 31.700 -0.477 0.000 0.838 126 S N 0.725 116.355 115.700 -0.117 0.000 2.528 126 S HA 0.109 4.579 4.470 -0.000 0.000 0.277 126 S C 1.272 175.836 174.600 -0.060 0.000 1.297 126 S CA -0.157 58.001 58.200 -0.071 0.000 1.052 126 S CB 0.370 63.535 63.200 -0.059 0.000 0.917 126 S HN 0.413 nan 8.310 nan 0.000 0.492 127 S N 2.588 118.269 115.700 -0.031 0.000 2.400 127 S HA -0.246 4.224 4.470 -0.000 0.000 0.234 127 S C 1.584 176.171 174.600 -0.022 0.000 1.049 127 S CA 1.426 59.616 58.200 -0.016 0.000 1.039 127 S CB -0.774 62.427 63.200 0.002 0.000 0.856 127 S HN 0.832 nan 8.310 nan 0.000 0.465 128 E N 1.379 121.564 120.200 -0.027 0.000 2.045 128 E HA -0.297 4.053 4.350 -0.000 0.000 0.212 128 E C 2.263 178.840 176.600 -0.037 0.000 1.039 128 E CA 1.791 58.174 56.400 -0.029 0.000 0.860 128 E CB -0.562 29.119 29.700 -0.032 0.000 0.776 128 E HN 0.691 nan 8.360 nan 0.000 0.467 129 Q N 0.179 119.946 119.800 -0.055 0.000 2.226 129 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 129 Q C 2.426 178.387 176.000 -0.066 0.000 0.975 129 Q CA 0.675 56.437 55.803 -0.067 0.000 0.866 129 Q CB 0.015 28.697 28.738 -0.094 0.000 0.915 129 Q HN 0.296 nan 8.270 nan 0.000 0.440 130 L N -0.620 120.565 121.223 -0.063 0.000 2.044 130 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 130 L C 2.389 179.251 176.870 -0.013 0.000 1.075 130 L CA 1.309 56.123 54.840 -0.043 0.000 0.747 130 L CB -0.617 41.427 42.059 -0.025 0.000 0.903 130 L HN 0.221 nan 8.230 nan 0.000 0.435 131 T N -0.259 114.289 114.554 -0.010 0.000 2.721 131 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 131 T C 1.457 176.153 174.700 -0.006 0.000 1.038 131 T CA 1.851 63.950 62.100 -0.003 0.000 1.145 131 T CB -0.208 68.657 68.868 -0.005 0.000 0.858 131 T HN 0.459 nan 8.240 nan 0.000 0.459 132 S N -0.413 115.277 115.700 -0.015 0.000 2.506 132 S HA 0.578 5.048 4.470 -0.000 0.000 0.245 132 S C 1.334 175.923 174.600 -0.018 0.000 1.088 132 S CA 0.231 58.422 58.200 -0.016 0.000 1.099 132 S CB 0.374 63.563 63.200 -0.019 0.000 0.805 132 S HN 0.666 nan 8.310 nan 0.000 0.461 133 G N 0.418 109.209 108.800 -0.015 0.000 2.475 133 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.209 133 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.209 133 G C 0.389 175.277 174.900 -0.020 0.000 1.127 133 G CA -0.297 44.796 45.100 -0.012 0.000 0.681 133 G HN 1.225 nan 8.290 nan 0.000 0.517 134 G N -0.111 108.663 108.800 -0.042 0.000 2.441 134 G HA2 0.797 4.757 3.960 -0.000 0.000 0.334 134 G HA3 0.797 4.757 3.960 -0.000 0.000 0.334 134 G C -0.405 174.425 174.900 -0.116 0.000 1.161 134 G CA 0.282 45.343 45.100 -0.064 0.000 0.935 134 G HN 1.643 nan 8.290 nan 0.000 0.488 135 A N 0.788 123.511 122.820 -0.160 0.000 2.466 135 A HA 0.689 5.009 4.320 -0.000 0.000 0.291 135 A C -0.090 177.307 177.584 -0.311 0.000 1.234 135 A CA -0.450 51.397 52.037 -0.317 0.000 0.752 135 A CB 1.014 19.710 19.000 -0.505 0.000 1.153 135 A HN 0.594 nan 8.150 nan 0.000 0.458 136 S N 1.033 116.566 115.700 -0.277 0.000 2.457 136 S HA 0.500 4.970 4.470 -0.000 0.000 0.289 136 S C -0.020 174.416 174.600 -0.273 0.000 1.163 136 S CA -0.403 57.644 58.200 -0.254 0.000 1.078 136 S CB 1.259 64.348 63.200 -0.185 0.000 0.987 136 S HN 0.562 nan 8.310 nan 0.000 0.482 137 V N 4.596 124.327 119.914 -0.304 0.000 2.370 137 V HA 0.382 4.502 4.120 -0.000 0.000 0.279 137 V C -0.019 176.026 176.094 -0.081 0.000 1.029 137 V CA -0.607 61.582 62.300 -0.185 0.000 0.870 137 V CB 1.287 32.999 31.823 -0.185 0.000 0.984 137 V HN 0.631 nan 8.190 nan 0.000 0.451 138 V N 4.108 124.041 119.914 0.031 0.000 2.532 138 V HA 0.468 4.588 4.120 -0.000 0.000 0.295 138 V C -0.124 176.020 176.094 0.084 0.000 1.041 138 V CA -0.399 61.884 62.300 -0.029 0.000 0.926 138 V CB 1.801 33.458 31.823 -0.277 0.000 0.992 138 V HN 1.000 nan 8.190 nan 0.000 0.457 139 c N 6.026 124.621 118.600 -0.007 0.000 2.446 139 c HA 0.693 5.263 4.570 -0.000 0.000 0.329 139 c C -0.964 173.043 174.090 -0.139 0.000 1.166 139 c CA -0.768 55.544 56.329 -0.027 0.000 1.341 139 c CB -0.061 42.455 42.510 0.010 0.000 1.970 139 c HN 0.665 nan 8.230 nan 0.000 0.452 140 F N 6.100 126.174 119.950 0.207 0.000 2.415 140 F HA 0.676 5.203 4.527 -0.000 0.000 0.348 140 F C -0.054 175.799 175.800 0.088 0.000 1.119 140 F CA -0.922 57.164 58.000 0.143 0.000 1.069 140 F CB 1.179 40.288 39.000 0.181 0.000 1.124 140 F HN 0.271 nan 8.300 nan 0.000 0.472 141 L N 4.735 126.115 121.223 0.263 0.000 2.316 141 L HA 0.442 4.782 4.340 -0.000 0.000 0.280 141 L C -0.502 176.544 176.870 0.293 0.000 1.006 141 L CA -0.336 54.595 54.840 0.151 0.000 0.836 141 L CB 0.754 42.785 42.059 -0.047 0.000 1.221 141 L HN 0.431 nan 8.230 nan 0.000 0.418 142 N N 2.770 121.628 118.700 0.263 0.000 2.372 142 N HA 0.357 5.097 4.740 -0.000 0.000 0.291 142 N C -0.504 175.168 175.510 0.269 0.000 1.024 142 N CA -0.710 52.492 53.050 0.254 0.000 0.873 142 N CB 1.529 40.102 38.487 0.143 0.000 1.206 142 N HN 0.544 nan 8.380 nan 0.000 0.486 143 N N 0.208 119.028 118.700 0.201 0.000 2.753 143 N HA -0.201 4.539 4.740 -0.000 0.000 0.252 143 N C -1.301 174.311 175.510 0.170 0.000 1.071 143 N CA 0.430 53.541 53.050 0.102 0.000 0.690 143 N CB -1.580 36.955 38.487 0.080 0.000 0.906 143 N HN 0.471 nan 8.380 nan 0.000 0.552 144 F N -1.881 118.142 119.950 0.121 0.000 2.538 144 F HA 0.826 5.353 4.527 -0.000 0.000 0.325 144 F C -0.323 175.661 175.800 0.307 0.000 1.066 144 F CA -1.346 56.709 58.000 0.092 0.000 0.946 144 F CB 1.195 40.073 39.000 -0.203 0.000 1.199 144 F HN 0.000 nan 8.300 nan 0.000 0.473 145 Y N 2.179 122.681 120.300 0.336 0.000 2.470 145 Y HA 0.558 5.108 4.550 -0.000 0.000 0.341 145 Y C -2.840 173.326 175.900 0.443 0.000 1.021 145 Y CA -2.474 55.828 58.100 0.337 0.000 1.025 145 Y CB 2.657 41.244 38.460 0.212 0.000 1.266 145 Y HN 0.429 nan 8.280 nan 0.000 0.448 146 P HA 0.068 nan 4.420 nan 0.000 0.275 146 P C 0.064 177.166 177.300 -0.328 0.000 1.270 146 P CA -0.179 62.411 63.100 -0.850 0.000 0.791 146 P CB 0.743 32.152 31.700 -0.486 0.000 1.089 147 K N 0.125 120.128 120.400 -0.662 0.000 2.288 147 K HA -0.063 4.257 4.320 -0.000 0.000 0.201 147 K C -0.490 176.073 176.600 -0.062 0.000 1.048 147 K CA 1.227 57.099 56.287 -0.692 0.000 0.956 147 K CB -0.333 31.325 32.500 -1.403 0.000 0.746 147 K HN 0.352 nan 8.250 nan 0.000 0.461 148 D N 1.918 122.290 120.400 -0.047 0.000 2.317 148 D HA 0.191 4.830 4.640 -0.000 0.000 0.252 148 D C -0.241 176.159 176.300 0.166 0.000 1.174 148 D CA 0.115 54.127 54.000 0.020 0.000 0.866 148 D CB 1.286 42.044 40.800 -0.070 0.000 1.127 148 D HN 0.249 nan 8.370 nan 0.000 0.467 149 I N 1.449 122.121 120.570 0.170 0.000 3.006 149 I HA 0.271 4.441 4.170 -0.000 0.000 0.306 149 I C -1.608 174.563 176.117 0.090 0.000 1.250 149 I CA -0.766 60.606 61.300 0.121 0.000 0.996 149 I CB 2.544 40.489 38.000 -0.093 0.000 1.261 149 I HN 0.126 nan 8.210 nan 0.000 0.442 150 N N 4.023 122.746 118.700 0.038 0.000 2.371 150 N HA 0.477 5.216 4.740 -0.000 0.000 0.291 150 N C -1.663 173.840 175.510 -0.011 0.000 1.053 150 N CA -0.303 52.772 53.050 0.040 0.000 0.870 150 N CB 2.881 41.388 38.487 0.034 0.000 1.503 150 N HN 0.204 nan 8.380 nan 0.000 0.485 151 V N 2.528 122.440 119.914 -0.004 0.000 2.459 151 V HA 0.417 4.537 4.120 -0.000 0.000 0.295 151 V C 0.003 176.058 176.094 -0.065 0.000 1.029 151 V CA -0.587 61.663 62.300 -0.084 0.000 0.874 151 V CB 1.925 33.679 31.823 -0.113 0.000 0.985 151 V HN 0.432 nan 8.190 nan 0.000 0.438 152 K N 3.225 123.548 120.400 -0.129 0.000 2.221 152 K HA 0.469 4.789 4.320 -0.000 0.000 0.258 152 K C -1.526 174.979 176.600 -0.159 0.000 0.944 152 K CA -0.486 55.763 56.287 -0.064 0.000 0.823 152 K CB 2.091 34.571 32.500 -0.033 0.000 1.113 152 K HN 0.595 nan 8.250 nan 0.000 0.431 153 W N 2.498 123.801 121.300 0.005 0.000 2.433 153 W HA 0.341 5.001 4.660 -0.000 0.000 0.315 153 W C -0.078 176.436 176.519 -0.009 0.000 1.087 153 W CA -0.473 56.879 57.345 0.012 0.000 1.205 153 W CB 1.297 30.773 29.460 0.026 0.000 1.288 153 W HN 0.133 nan 8.180 nan 0.000 0.504 154 K N 4.914 125.459 120.400 0.241 0.000 2.507 154 K HA 0.507 4.827 4.320 -0.000 0.000 0.252 154 K C -1.005 175.599 176.600 0.007 0.000 0.943 154 K CA -0.780 55.555 56.287 0.079 0.000 0.808 154 K CB 1.973 34.472 32.500 -0.000 0.000 1.142 154 K HN 0.372 nan 8.250 nan 0.000 0.426 155 I N 2.899 123.396 120.570 -0.123 0.000 2.355 155 I HA 0.101 4.271 4.170 -0.000 0.000 0.288 155 I C -0.281 175.630 176.117 -0.343 0.000 0.999 155 I CA -0.429 60.638 61.300 -0.389 0.000 1.163 155 I CB 1.391 39.073 38.000 -0.530 0.000 1.316 155 I HN 0.663 nan 8.210 nan 0.000 0.454 156 D N 5.317 125.519 120.400 -0.330 0.000 2.882 156 D HA -0.211 4.429 4.640 -0.000 0.000 0.229 156 D C 1.109 177.341 176.300 -0.114 0.000 1.167 156 D CA 1.770 55.661 54.000 -0.181 0.000 0.759 156 D CB -0.817 39.933 40.800 -0.083 0.000 1.088 156 D HN 1.152 nan 8.370 nan 0.000 0.425 157 G N -1.970 106.764 108.800 -0.111 0.000 2.232 157 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.226 157 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.226 157 G C 0.300 175.166 174.900 -0.057 0.000 0.996 157 G CA 0.295 45.353 45.100 -0.070 0.000 0.626 157 G HN 0.558 nan 8.290 nan 0.000 0.509 158 S N 0.717 116.374 115.700 -0.071 0.000 2.462 158 S HA 0.547 5.017 4.470 -0.000 0.000 0.294 158 S C 0.019 174.598 174.600 -0.035 0.000 1.144 158 S CA -0.313 57.857 58.200 -0.051 0.000 1.088 158 S CB 2.150 65.316 63.200 -0.057 0.000 1.009 158 S HN 0.618 nan 8.310 nan 0.000 0.484 159 E N 1.613 121.809 120.200 -0.008 0.000 2.442 159 E HA 0.062 4.412 4.350 -0.000 0.000 0.262 159 E C -0.101 176.516 176.600 0.028 0.000 1.004 159 E CA -0.152 56.261 56.400 0.023 0.000 0.928 159 E CB 0.475 30.190 29.700 0.026 0.000 0.937 159 E HN 0.367 nan 8.360 nan 0.000 0.446 160 R N 3.356 123.900 120.500 0.073 0.000 2.412 160 R HA 0.058 4.398 4.340 -0.000 0.000 0.304 160 R C 0.563 176.915 176.300 0.085 0.000 1.066 160 R CA -0.445 55.692 56.100 0.061 0.000 0.923 160 R CB 0.703 31.038 30.300 0.058 0.000 1.156 160 R HN 0.725 nan 8.270 nan 0.000 0.513 161 Q N 2.766 122.599 119.800 0.055 0.000 2.020 161 Q HA -0.038 4.302 4.340 -0.000 0.000 0.198 161 Q C -0.566 175.460 176.000 0.044 0.000 0.974 161 Q CA 1.338 57.176 55.803 0.058 0.000 0.829 161 Q CB -0.422 28.341 28.738 0.042 0.000 0.894 161 Q HN 0.589 nan 8.270 nan 0.000 0.433 162 N N 0.368 119.079 118.700 0.018 0.000 2.472 162 N HA 0.418 5.158 4.740 -0.000 0.000 0.277 162 N C 0.065 175.557 175.510 -0.030 0.000 1.081 162 N CA 0.558 53.609 53.050 0.002 0.000 0.973 162 N CB 1.094 39.583 38.487 0.003 0.000 1.105 162 N HN 0.516 nan 8.380 nan 0.000 0.470 163 G N 0.385 109.164 108.800 -0.036 0.000 2.184 163 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.206 163 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.206 163 G C -0.090 174.742 174.900 -0.113 0.000 0.995 163 G CA -0.441 44.615 45.100 -0.073 0.000 0.651 163 G HN 0.442 nan 8.290 nan 0.000 0.511 164 V N 1.549 121.417 119.914 -0.077 0.000 2.614 164 V HA 0.598 4.718 4.120 -0.000 0.000 0.291 164 V C 0.744 176.826 176.094 -0.021 0.000 1.049 164 V CA -0.052 62.210 62.300 -0.063 0.000 1.038 164 V CB 1.656 33.522 31.823 0.071 0.000 0.980 164 V HN 0.298 nan 8.190 nan 0.000 0.481 165 L N 4.868 126.070 121.223 -0.035 0.000 2.404 165 L HA 0.530 4.870 4.340 -0.000 0.000 0.272 165 L C -0.718 176.105 176.870 -0.077 0.000 0.980 165 L CA -0.451 54.367 54.840 -0.037 0.000 0.836 165 L CB 1.858 43.891 42.059 -0.044 0.000 1.238 165 L HN 0.638 nan 8.230 nan 0.000 0.408 166 N N 1.575 120.180 118.700 -0.158 0.000 2.417 166 N HA 0.505 5.245 4.740 -0.000 0.000 0.300 166 N C -0.915 174.202 175.510 -0.655 0.000 1.102 166 N CA -0.353 52.430 53.050 -0.446 0.000 0.886 166 N CB 2.281 40.390 38.487 -0.631 0.000 1.203 166 N HN 0.350 nan 8.380 nan 0.000 0.496 167 S N 1.091 116.365 115.700 -0.709 0.000 2.575 167 S HA 0.577 5.047 4.470 -0.000 0.000 0.278 167 S C -1.673 172.703 174.600 -0.374 0.000 1.139 167 S CA -0.780 57.153 58.200 -0.445 0.000 0.954 167 S CB 0.522 63.666 63.200 -0.093 0.000 1.054 167 S HN 0.416 nan 8.310 nan 0.000 0.483 168 W N 3.179 124.566 121.300 0.145 0.000 2.606 168 W HA 0.373 5.033 4.660 -0.000 0.000 0.332 168 W C 0.589 177.193 176.519 0.141 0.000 1.052 168 W CA -0.974 56.474 57.345 0.172 0.000 1.223 168 W CB 1.375 30.945 29.460 0.183 0.000 1.383 168 W HN 0.721 nan 8.180 nan 0.000 0.524 169 T N -1.168 113.593 114.554 0.345 0.000 2.882 169 T HA 0.141 4.491 4.350 -0.000 0.000 0.287 169 T C -0.056 174.779 174.700 0.225 0.000 1.014 169 T CA -0.517 61.710 62.100 0.211 0.000 1.049 169 T CB 1.345 70.276 68.868 0.105 0.000 1.001 169 T HN 0.131 nan 8.240 nan 0.000 0.525 170 D N 0.690 121.167 120.400 0.128 0.000 2.358 170 D HA 0.140 4.780 4.640 -0.000 0.000 0.244 170 D C 0.327 176.567 176.300 -0.101 0.000 1.163 170 D CA -0.269 53.783 54.000 0.087 0.000 0.945 170 D CB 0.487 41.321 40.800 0.058 0.000 1.152 170 D HN 0.661 nan 8.370 nan 0.000 0.451 171 Q N 1.090 120.733 119.800 -0.261 0.000 2.263 171 Q HA -0.067 4.273 4.340 -0.000 0.000 0.289 171 Q C -0.340 175.460 176.000 -0.334 0.000 1.061 171 Q CA 0.036 55.438 55.803 -0.668 0.000 0.927 171 Q CB 0.546 28.918 28.738 -0.609 0.000 1.154 171 Q HN 0.331 nan 8.270 nan 0.000 0.378 172 D N 1.830 122.029 120.400 -0.334 0.000 2.425 172 D HA -0.043 4.597 4.640 -0.000 0.000 0.247 172 D C 0.644 176.859 176.300 -0.143 0.000 1.147 172 D CA 0.304 54.194 54.000 -0.184 0.000 0.879 172 D CB 1.049 41.753 40.800 -0.159 0.000 1.179 172 D HN 0.680 nan 8.370 nan 0.000 0.456 173 S N 3.732 119.376 115.700 -0.094 0.000 2.428 173 S HA -0.086 4.384 4.470 -0.000 0.000 0.230 173 S C 1.557 176.121 174.600 -0.061 0.000 1.014 173 S CA 0.525 58.683 58.200 -0.069 0.000 0.957 173 S CB 0.256 63.428 63.200 -0.046 0.000 0.784 173 S HN 0.462 nan 8.310 nan 0.000 0.499 174 K N 1.489 121.853 120.400 -0.060 0.000 2.029 174 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 174 K C 1.380 177.945 176.600 -0.058 0.000 1.042 174 K CA 1.502 57.759 56.287 -0.050 0.000 0.949 174 K CB -0.165 32.310 32.500 -0.041 0.000 0.740 174 K HN 0.553 nan 8.250 nan 0.000 0.442 175 D N -1.201 119.158 120.400 -0.068 0.000 2.398 175 D HA 0.069 4.709 4.640 -0.000 0.000 0.210 175 D C -0.081 176.161 176.300 -0.096 0.000 1.094 175 D CA -0.020 53.940 54.000 -0.067 0.000 0.839 175 D CB 0.617 41.390 40.800 -0.045 0.000 0.963 175 D HN -0.100 nan 8.370 nan 0.000 0.506 176 S N -0.821 114.802 115.700 -0.128 0.000 3.358 176 S HA -0.192 4.278 4.470 -0.000 0.000 0.309 176 S C 0.569 175.065 174.600 -0.173 0.000 1.247 176 S CA 1.159 59.256 58.200 -0.171 0.000 0.961 176 S CB -2.367 60.725 63.200 -0.181 0.000 1.074 176 S HN 0.861 nan 8.310 nan 0.000 0.625 177 T N -1.180 113.277 114.554 -0.161 0.000 2.912 177 T HA 0.735 5.085 4.350 -0.000 0.000 0.280 177 T C -0.297 174.208 174.700 -0.325 0.000 0.989 177 T CA -0.580 61.469 62.100 -0.085 0.000 0.995 177 T CB 0.990 69.836 68.868 -0.035 0.000 1.077 177 T HN 0.142 nan 8.240 nan 0.000 0.531 178 Y N -0.528 119.568 120.300 -0.341 0.000 2.528 178 Y HA 0.690 5.239 4.550 -0.000 0.000 0.335 178 Y C 0.639 176.180 175.900 -0.598 0.000 1.093 178 Y CA -0.868 56.953 58.100 -0.465 0.000 1.134 178 Y CB 2.447 40.573 38.460 -0.557 0.000 1.253 178 Y HN 0.795 nan 8.280 nan 0.000 0.478 179 S N 2.246 117.936 115.700 -0.017 0.000 2.627 179 S HA 0.835 5.305 4.470 -0.000 0.000 0.283 179 S C -1.131 173.713 174.600 0.406 0.000 1.127 179 S CA -0.942 57.397 58.200 0.231 0.000 0.863 179 S CB 1.921 65.203 63.200 0.135 0.000 1.121 179 S HN 0.635 nan 8.310 nan 0.000 0.479 180 M N 0.364 120.221 119.600 0.428 0.000 2.578 180 M HA 0.727 5.207 4.480 -0.000 0.000 0.276 180 M C -1.443 174.968 176.300 0.185 0.000 1.245 180 M CA -0.621 54.816 55.300 0.227 0.000 0.871 180 M CB 2.072 34.758 32.600 0.142 0.000 1.722 180 M HN 0.543 nan 8.290 nan 0.000 0.473 181 S N 1.371 117.123 115.700 0.086 0.000 2.482 181 S HA 0.756 5.226 4.470 -0.000 0.000 0.303 181 S C -0.971 173.612 174.600 -0.028 0.000 1.091 181 S CA -0.488 57.807 58.200 0.159 0.000 1.057 181 S CB 1.884 65.275 63.200 0.318 0.000 1.031 181 S HN 0.886 nan 8.310 nan 0.000 0.485 182 S N 2.107 117.822 115.700 0.026 0.000 2.473 182 S HA 0.735 5.205 4.470 -0.000 0.000 0.307 182 S C -0.993 173.739 174.600 0.220 0.000 1.094 182 S CA -0.390 57.876 58.200 0.111 0.000 1.070 182 S CB 1.137 64.458 63.200 0.202 0.000 1.019 182 S HN 0.841 nan 8.310 nan 0.000 0.480 183 T N 5.003 119.618 114.554 0.102 0.000 2.890 183 T HA 0.372 4.722 4.350 -0.000 0.000 0.295 183 T C -1.028 173.510 174.700 -0.270 0.000 0.993 183 T CA -0.411 61.657 62.100 -0.053 0.000 0.979 183 T CB 1.055 69.869 68.868 -0.090 0.000 0.967 183 T HN 0.550 nan 8.240 nan 0.000 0.441 184 L N 4.286 125.126 121.223 -0.639 0.000 2.260 184 L HA 0.521 4.861 4.340 -0.000 0.000 0.289 184 L C -0.193 176.409 176.870 -0.445 0.000 1.057 184 L CA 0.331 54.705 54.840 -0.777 0.000 0.811 184 L CB 0.562 41.753 42.059 -1.447 0.000 1.184 184 L HN 0.591 nan 8.230 nan 0.000 0.429 185 T N 6.558 120.942 114.554 -0.285 0.000 2.772 185 T HA 0.563 4.913 4.350 -0.000 0.000 0.288 185 T C 0.036 174.651 174.700 -0.142 0.000 0.994 185 T CA -0.338 61.645 62.100 -0.195 0.000 0.951 185 T CB 0.628 69.413 68.868 -0.138 0.000 0.933 185 T HN 0.419 nan 8.240 nan 0.000 0.447 186 L N 1.977 123.125 121.223 -0.125 0.000 2.267 186 L HA 0.693 5.033 4.340 -0.000 0.000 0.264 186 L C 0.936 177.788 176.870 -0.030 0.000 1.021 186 L CA -1.282 53.528 54.840 -0.050 0.000 0.861 186 L CB 1.490 43.555 42.059 0.010 0.000 1.443 186 L HN 0.602 nan 8.230 nan 0.000 0.475 187 T N -3.376 111.189 114.554 0.019 0.000 2.909 187 T HA 0.196 4.546 4.350 -0.000 0.000 0.286 187 T C 0.680 175.421 174.700 0.068 0.000 1.002 187 T CA -0.704 61.412 62.100 0.027 0.000 1.074 187 T CB 1.734 70.622 68.868 0.034 0.000 0.984 187 T HN 0.645 nan 8.240 nan 0.000 0.495 188 K N 1.131 121.563 120.400 0.053 0.000 2.044 188 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 188 K C 1.413 178.106 176.600 0.155 0.000 1.049 188 K CA 2.046 58.396 56.287 0.105 0.000 0.927 188 K CB -0.293 32.246 32.500 0.065 0.000 0.713 188 K HN 0.678 nan 8.250 nan 0.000 0.443 189 D N 0.729 121.188 120.400 0.098 0.000 2.106 189 D HA -0.196 4.444 4.640 -0.000 0.000 0.191 189 D C 1.852 178.215 176.300 0.105 0.000 0.997 189 D CA 1.389 55.438 54.000 0.082 0.000 0.834 189 D CB -0.188 40.643 40.800 0.052 0.000 0.956 189 D HN 0.411 nan 8.370 nan 0.000 0.448 190 E N -0.473 119.803 120.200 0.127 0.000 2.085 190 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 190 E C 2.091 178.852 176.600 0.268 0.000 0.994 190 E CA 0.687 57.190 56.400 0.171 0.000 0.801 190 E CB -0.185 29.608 29.700 0.154 0.000 0.743 190 E HN 0.335 nan 8.360 nan 0.000 0.453 191 Y N 1.723 122.107 120.300 0.140 0.000 2.224 191 Y HA -0.184 4.366 4.550 -0.000 0.000 0.289 191 Y C 1.624 177.659 175.900 0.225 0.000 1.146 191 Y CA 1.651 59.864 58.100 0.189 0.000 1.182 191 Y CB 0.055 38.543 38.460 0.046 0.000 0.983 191 Y HN -0.013 nan 8.280 nan 0.000 0.524 192 E N -0.391 119.845 120.200 0.060 0.000 2.482 192 E HA -0.072 4.278 4.350 -0.000 0.000 0.196 192 E C 1.826 178.378 176.600 -0.080 0.000 1.047 192 E CA 0.131 56.499 56.400 -0.053 0.000 0.869 192 E CB 0.001 29.718 29.700 0.028 0.000 0.836 192 E HN 0.445 nan 8.360 nan 0.000 0.520 193 R N 0.070 120.529 120.500 -0.068 0.000 2.313 193 R HA 0.073 4.413 4.340 -0.000 0.000 0.199 193 R C 0.219 176.174 176.300 -0.576 0.000 0.958 193 R CA 0.431 56.377 56.100 -0.257 0.000 1.047 193 R CB 0.273 30.433 30.300 -0.234 0.000 0.955 193 R HN 0.155 nan 8.270 nan 0.000 0.481 194 H N -2.298 116.707 119.070 -0.107 0.000 2.928 194 H HA 0.114 4.670 4.556 -0.000 0.000 0.371 194 H C -0.205 174.996 175.328 -0.213 0.000 1.186 194 H CA -0.688 55.247 56.048 -0.188 0.000 1.134 194 H CB 1.967 31.554 29.762 -0.292 0.000 1.824 194 H HN -0.137 nan 8.280 nan 0.000 0.554 195 N N 0.364 118.993 118.700 -0.120 0.000 2.513 195 N HA -0.083 4.657 4.740 -0.000 0.000 0.196 195 N C -0.006 175.399 175.510 -0.175 0.000 1.041 195 N CA 0.511 53.495 53.050 -0.110 0.000 0.916 195 N CB 0.443 38.883 38.487 -0.078 0.000 1.172 195 N HN 0.467 nan 8.380 nan 0.000 0.444 196 S N -0.602 114.926 115.700 -0.286 0.000 2.525 196 S HA 0.402 4.872 4.470 -0.000 0.000 0.278 196 S C -1.197 173.070 174.600 -0.555 0.000 1.234 196 S CA -0.624 57.389 58.200 -0.311 0.000 1.058 196 S CB 0.528 63.615 63.200 -0.189 0.000 0.983 196 S HN 0.234 nan 8.310 nan 0.000 0.495 197 Y N 1.082 121.114 120.300 -0.446 0.000 2.350 197 Y HA 0.501 5.051 4.550 -0.000 0.000 0.338 197 Y C 0.474 176.284 175.900 -0.150 0.000 0.961 197 Y CA -0.606 57.312 58.100 -0.304 0.000 1.100 197 Y CB 2.513 40.716 38.460 -0.428 0.000 1.179 197 Y HN 0.704 nan 8.280 nan 0.000 0.454 198 T N 2.355 116.973 114.554 0.106 0.000 2.863 198 T HA 0.347 4.697 4.350 -0.000 0.000 0.285 198 T C -1.278 173.357 174.700 -0.108 0.000 1.009 198 T CA -0.555 61.552 62.100 0.012 0.000 0.989 198 T CB 1.247 70.089 68.868 -0.043 0.000 1.004 198 T HN 0.725 nan 8.240 nan 0.000 0.455 199 c N 3.604 122.037 118.600 -0.278 0.000 2.293 199 c HA 0.581 5.151 4.570 -0.000 0.000 0.323 199 c C -0.091 173.764 174.090 -0.393 0.000 1.240 199 c CA -0.482 55.461 56.329 -0.643 0.000 1.497 199 c CB -0.765 41.371 42.510 -0.623 0.000 2.171 199 c HN 0.981 nan 8.230 nan 0.000 0.465 200 E N 3.531 123.501 120.200 -0.384 0.000 2.158 200 E HA 0.683 5.033 4.350 -0.000 0.000 0.271 200 E C -0.857 175.624 176.600 -0.198 0.000 0.911 200 E CA -0.258 56.010 56.400 -0.220 0.000 0.767 200 E CB 1.664 31.273 29.700 -0.152 0.000 1.120 200 E HN 0.862 nan 8.360 nan 0.000 0.405 201 A N 3.160 125.891 122.820 -0.150 0.000 2.332 201 A HA 0.452 4.772 4.320 -0.000 0.000 0.300 201 A C -0.439 177.101 177.584 -0.073 0.000 1.153 201 A CA -0.756 51.202 52.037 -0.131 0.000 0.764 201 A CB 1.051 19.948 19.000 -0.173 0.000 1.174 201 A HN 0.567 nan 8.150 nan 0.000 0.467 202 T N 0.605 115.133 114.554 -0.044 0.000 2.837 202 T HA 0.707 5.057 4.350 -0.000 0.000 0.285 202 T C -0.451 174.279 174.700 0.049 0.000 0.984 202 T CA -0.419 61.678 62.100 -0.005 0.000 1.049 202 T CB 1.022 69.883 68.868 -0.011 0.000 0.947 202 T HN 0.786 nan 8.240 nan 0.000 0.472 203 H N 1.434 120.463 119.070 -0.067 0.000 3.079 203 H HA 0.222 4.778 4.556 -0.000 0.000 0.356 203 H C 0.565 175.879 175.328 -0.024 0.000 1.221 203 H CA -0.666 55.345 56.048 -0.062 0.000 1.185 203 H CB 2.138 31.837 29.762 -0.104 0.000 1.882 203 H HN 0.785 nan 8.280 nan 0.000 0.543 204 K N 1.012 121.070 120.400 -0.571 0.000 2.360 204 K HA -0.106 4.214 4.320 -0.000 0.000 0.201 204 K C 1.063 177.573 176.600 -0.150 0.000 1.046 204 K CA 2.097 58.199 56.287 -0.307 0.000 0.940 204 K CB -0.127 32.191 32.500 -0.303 0.000 0.748 204 K HN 0.470 nan 8.250 nan 0.000 0.465 205 T N -2.161 112.358 114.554 -0.059 0.000 3.227 205 T HA 0.057 4.407 4.350 -0.000 0.000 0.257 205 T C 0.289 175.040 174.700 0.084 0.000 1.162 205 T CA 0.046 62.211 62.100 0.108 0.000 1.051 205 T CB -0.060 68.973 68.868 0.276 0.000 0.953 205 T HN 0.149 nan 8.240 nan 0.000 0.535 206 S N -0.466 115.262 115.700 0.047 0.000 2.542 206 S HA 0.429 4.899 4.470 -0.000 0.000 0.276 206 S C 0.906 175.513 174.600 0.011 0.000 1.148 206 S CA -0.070 58.150 58.200 0.034 0.000 0.886 206 S CB 1.359 64.586 63.200 0.044 0.000 1.109 206 S HN 0.413 nan 8.310 nan 0.000 0.458 207 T N 0.688 115.246 114.554 0.006 0.000 2.896 207 T HA 0.138 4.488 4.350 -0.000 0.000 0.263 207 T C 0.693 175.392 174.700 -0.002 0.000 1.050 207 T CA 0.583 62.682 62.100 -0.002 0.000 1.140 207 T CB -0.303 68.564 68.868 -0.002 0.000 0.877 207 T HN 0.433 nan 8.240 nan 0.000 0.457 208 S N 3.625 119.325 115.700 0.001 0.000 2.416 208 S HA 0.433 4.903 4.470 -0.000 0.000 0.287 208 S C -2.546 172.050 174.600 -0.006 0.000 1.139 208 S CA -1.072 57.126 58.200 -0.004 0.000 1.058 208 S CB 0.730 63.928 63.200 -0.003 0.000 0.967 208 S HN 0.287 nan 8.310 nan 0.000 0.495 209 P HA -0.007 nan 4.420 nan 0.000 0.261 209 P C -0.359 176.922 177.300 -0.032 0.000 1.165 209 P CA 0.304 63.389 63.100 -0.025 0.000 0.759 209 P CB 0.087 31.767 31.700 -0.034 0.000 0.772 210 I N 2.802 123.348 120.570 -0.040 0.000 2.556 210 I HA 0.161 4.331 4.170 -0.000 0.000 0.284 210 I C 0.277 176.352 176.117 -0.071 0.000 1.114 210 I CA -0.141 61.130 61.300 -0.048 0.000 1.418 210 I CB 0.464 38.433 38.000 -0.052 0.000 1.394 210 I HN 0.008 nan 8.210 nan 0.000 0.552 211 V N 6.709 126.587 119.914 -0.060 0.000 2.638 211 V HA 0.443 4.563 4.120 -0.000 0.000 0.306 211 V C -0.261 175.799 176.094 -0.056 0.000 1.052 211 V CA -0.822 61.436 62.300 -0.070 0.000 0.885 211 V CB 2.170 33.960 31.823 -0.055 0.000 0.999 211 V HN 0.599 nan 8.190 nan 0.000 0.424 212 K N 2.625 122.985 120.400 -0.067 0.000 2.507 212 K HA 0.726 5.046 4.320 -0.000 0.000 0.252 212 K C -0.858 175.753 176.600 0.018 0.000 0.943 212 K CA -0.301 55.967 56.287 -0.032 0.000 0.808 212 K CB 2.277 34.744 32.500 -0.054 0.000 1.142 212 K HN 0.668 nan 8.250 nan 0.000 0.426 213 S N 1.689 117.430 115.700 0.068 0.000 2.709 213 S HA 0.857 5.327 4.470 -0.000 0.000 0.302 213 S C -1.348 173.417 174.600 0.275 0.000 1.127 213 S CA -0.692 57.581 58.200 0.122 0.000 0.905 213 S CB 1.107 64.324 63.200 0.028 0.000 1.151 213 S HN 0.501 nan 8.310 nan 0.000 0.510 214 F N -0.426 119.580 119.950 0.093 0.000 2.719 214 F HA 0.605 5.132 4.527 -0.000 0.000 0.309 214 F C -1.462 174.423 175.800 0.142 0.000 1.138 214 F CA -1.081 56.977 58.000 0.096 0.000 0.943 214 F CB 0.859 39.911 39.000 0.088 0.000 1.304 214 F HN 0.318 nan 8.300 nan 0.000 0.445 215 N N 2.100 120.911 118.700 0.184 0.000 2.399 215 N HA 0.295 5.035 4.740 -0.000 0.000 0.295 215 N C 0.516 176.162 175.510 0.227 0.000 1.048 215 N CA -0.716 52.384 53.050 0.085 0.000 0.886 215 N CB 2.457 40.981 38.487 0.061 0.000 1.185 215 N HN 0.885 nan 8.380 nan 0.000 0.487 216 R N 1.619 122.212 120.500 0.156 0.000 2.120 216 R HA -0.005 4.335 4.340 -0.000 0.000 0.234 216 R C -0.307 176.090 176.300 0.162 0.000 1.123 216 R CA 1.137 57.363 56.100 0.211 0.000 0.975 216 R CB 0.168 30.466 30.300 -0.003 0.000 0.866 216 R HN 0.397 nan 8.270 nan 0.000 0.446 217 N N 1.618 120.377 118.700 0.097 0.000 3.131 217 N HA 0.129 4.869 4.740 -0.000 0.000 0.312 217 N C -1.262 174.295 175.510 0.077 0.000 1.433 217 N CA 0.182 53.276 53.050 0.074 0.000 1.141 217 N CB 0.813 39.321 38.487 0.035 0.000 1.431 217 N HN 0.339 nan 8.380 nan 0.000 0.523 218 E N 0.000 120.263 120.200 0.105 0.000 2.725 218 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 218 E CA 0.000 56.453 56.400 0.088 0.000 0.976 218 E CB 0.000 29.756 29.700 0.093 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440