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_L 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 0.000 176.291 176.300 -0.014 0.000 2.045 1 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 1 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 2 V N 2.362 122.275 119.914 -0.001 0.000 2.439 2 V HA 0.220 4.340 4.120 -0.000 0.000 0.271 2 V C 0.314 176.407 176.094 -0.002 0.000 1.040 2 V CA -0.407 61.903 62.300 0.016 0.000 1.002 2 V CB 0.689 32.538 31.823 0.043 0.000 1.000 2 V HN 0.474 nan 8.190 nan 0.000 0.477 3 L N 7.317 128.547 121.223 0.013 0.000 2.260 3 L HA 0.490 4.830 4.340 -0.000 0.000 0.289 3 L C 0.021 176.909 176.870 0.030 0.000 1.057 3 L CA 0.027 54.879 54.840 0.020 0.000 0.811 3 L CB 0.921 42.996 42.059 0.027 0.000 1.184 3 L HN 0.513 nan 8.230 nan 0.000 0.429 4 M N 4.580 124.197 119.600 0.028 0.000 2.105 4 M HA 0.319 4.799 4.480 -0.000 0.000 0.350 4 M C -0.292 176.055 176.300 0.078 0.000 1.308 4 M CA -0.126 55.200 55.300 0.043 0.000 1.108 4 M CB 0.444 33.050 32.600 0.010 0.000 1.622 4 M HN 0.589 nan 8.290 nan 0.000 0.468 5 T N 2.198 116.804 114.554 0.086 0.000 2.809 5 T HA 0.579 4.929 4.350 -0.000 0.000 0.296 5 T C -0.028 174.743 174.700 0.119 0.000 1.015 5 T CA -0.877 61.280 62.100 0.094 0.000 0.954 5 T CB 1.360 70.272 68.868 0.072 0.000 0.950 5 T HN 0.543 nan 8.240 nan 0.000 0.450 6 Q N 1.724 121.608 119.800 0.140 0.000 2.205 6 Q HA 0.712 5.052 4.340 -0.000 0.000 0.249 6 Q C -0.513 175.571 176.000 0.140 0.000 0.948 6 Q CA -0.870 55.040 55.803 0.178 0.000 0.895 6 Q CB 1.609 30.483 28.738 0.227 0.000 1.249 6 Q HN 0.723 nan 8.270 nan 0.000 0.458 7 T N 1.181 115.822 114.554 0.145 0.000 3.041 7 T HA 0.377 4.727 4.350 -0.000 0.000 0.321 7 T C -2.613 172.137 174.700 0.084 0.000 1.184 7 T CA -1.220 60.938 62.100 0.096 0.000 1.050 7 T CB 1.643 70.557 68.868 0.076 0.000 1.159 7 T HN 0.306 nan 8.240 nan 0.000 0.469 8 P HA 0.382 nan 4.420 nan 0.000 0.293 8 P C 0.566 177.901 177.300 0.059 0.000 1.298 8 P CA -0.628 62.500 63.100 0.046 0.000 0.757 8 P CB 0.733 32.449 31.700 0.027 0.000 1.262 9 L N -1.596 119.653 121.223 0.043 0.000 2.408 9 L HA 0.142 4.482 4.340 -0.000 0.000 0.215 9 L C 0.391 177.282 176.870 0.035 0.000 1.081 9 L CA 0.893 55.761 54.840 0.046 0.000 0.840 9 L CB -0.040 42.038 42.059 0.032 0.000 1.002 9 L HN 0.275 nan 8.230 nan 0.000 0.468 10 S N 0.608 116.322 115.700 0.022 0.000 2.513 10 S HA 0.595 5.065 4.470 -0.000 0.000 0.299 10 S C -0.870 173.748 174.600 0.030 0.000 1.087 10 S CA -0.396 57.819 58.200 0.024 0.000 1.012 10 S CB 2.863 66.059 63.200 -0.007 0.000 1.044 10 S HN 0.016 nan 8.310 nan 0.000 0.485 11 L N 3.325 124.577 121.223 0.048 0.000 2.529 11 L HA 0.503 4.843 4.340 -0.000 0.000 0.258 11 L C -3.102 173.806 176.870 0.063 0.000 1.032 11 L CA -1.841 53.023 54.840 0.041 0.000 0.899 11 L CB 1.114 43.185 42.059 0.021 0.000 1.174 11 L HN 0.301 nan 8.230 nan 0.000 0.458 12 P HA 0.370 nan 4.420 nan 0.000 0.282 12 P C -1.059 176.288 177.300 0.078 0.000 1.262 12 P CA -0.099 63.073 63.100 0.120 0.000 0.773 12 P CB 1.200 33.011 31.700 0.185 0.000 0.879 13 V N 0.534 120.485 119.914 0.062 0.000 2.914 13 V HA 0.644 4.764 4.120 -0.000 0.000 0.314 13 V C -0.176 175.928 176.094 0.016 0.000 1.084 13 V CA -0.777 61.538 62.300 0.026 0.000 0.963 13 V CB 2.193 34.015 31.823 -0.001 0.000 1.025 13 V HN 0.262 nan 8.190 nan 0.000 0.432 14 S N 3.052 118.752 115.700 0.000 0.000 2.562 14 S HA 0.614 5.084 4.470 -0.000 0.000 0.275 14 S C -0.032 174.558 174.600 -0.018 0.000 1.281 14 S CA -0.566 57.627 58.200 -0.012 0.000 1.045 14 S CB 0.821 64.012 63.200 -0.014 0.000 0.962 14 S HN 0.719 nan 8.310 nan 0.000 0.503 15 L N 2.724 123.936 121.223 -0.019 0.000 2.559 15 L HA 0.193 4.533 4.340 -0.000 0.000 0.274 15 L C 1.486 178.340 176.870 -0.025 0.000 1.205 15 L CA 0.589 55.417 54.840 -0.019 0.000 0.907 15 L CB -0.245 41.804 42.059 -0.017 0.000 1.153 15 L HN 1.086 nan 8.230 nan 0.000 0.490 16 G N 1.908 110.689 108.800 -0.033 0.000 2.157 16 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.239 16 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.239 16 G C -0.018 174.854 174.900 -0.045 0.000 0.982 16 G CA -0.228 44.849 45.100 -0.039 0.000 0.650 16 G HN 0.615 nan 8.290 nan 0.000 0.527 17 D N 0.473 120.845 120.400 -0.047 0.000 2.423 17 D HA 0.503 5.143 4.640 -0.000 0.000 0.255 17 D C 0.964 177.219 176.300 -0.076 0.000 1.174 17 D CA -0.096 53.873 54.000 -0.051 0.000 1.008 17 D CB 0.417 41.193 40.800 -0.040 0.000 1.101 17 D HN 0.412 nan 8.370 nan 0.000 0.516 18 Q N -0.499 119.255 119.800 -0.077 0.000 2.256 18 Q HA 0.677 5.017 4.340 -0.000 0.000 0.232 18 Q C -0.949 174.988 176.000 -0.106 0.000 0.965 18 Q CA -0.801 54.940 55.803 -0.103 0.000 0.908 18 Q CB 1.683 30.366 28.738 -0.091 0.000 1.209 18 Q HN 0.455 nan 8.270 nan 0.000 0.489 19 A N 1.007 123.740 122.820 -0.144 0.000 2.459 19 A HA 0.583 4.903 4.320 -0.000 0.000 0.296 19 A C -1.066 176.410 177.584 -0.179 0.000 1.039 19 A CA -0.516 51.434 52.037 -0.145 0.000 0.698 19 A CB 1.905 20.809 19.000 -0.161 0.000 1.261 19 A HN 0.523 nan 8.150 nan 0.000 0.405 20 S N 0.497 116.112 115.700 -0.140 0.000 2.621 20 S HA 0.846 5.316 4.470 -0.000 0.000 0.302 20 S C -0.617 173.896 174.600 -0.144 0.000 1.093 20 S CA -0.394 57.717 58.200 -0.148 0.000 1.017 20 S CB 0.931 64.078 63.200 -0.088 0.000 1.077 20 S HN 0.552 nan 8.310 nan 0.000 0.517 21 I N 1.553 122.026 120.570 -0.161 0.000 2.548 21 I HA 0.278 4.448 4.170 -0.000 0.000 0.287 21 I C -0.453 175.716 176.117 0.087 0.000 1.103 21 I CA -0.330 60.927 61.300 -0.071 0.000 1.049 21 I CB 2.114 40.004 38.000 -0.182 0.000 1.232 21 I HN 0.475 nan 8.210 nan 0.000 0.429 22 S N 4.941 120.742 115.700 0.168 0.000 2.578 22 S HA 0.595 5.065 4.470 -0.000 0.000 0.283 22 S C -0.843 173.968 174.600 0.352 0.000 1.195 22 S CA -0.351 57.993 58.200 0.240 0.000 1.050 22 S CB 1.292 64.574 63.200 0.136 0.000 1.012 22 S HN 0.761 nan 8.310 nan 0.000 0.511 23 c N 6.083 124.923 118.600 0.399 0.000 2.516 23 c HA 0.714 5.284 4.570 -0.000 0.000 0.338 23 c C -0.798 173.458 174.090 0.276 0.000 1.132 23 c CA -0.605 55.913 56.329 0.315 0.000 1.310 23 c CB 0.330 42.973 42.510 0.221 0.000 1.898 23 c HN 1.061 nan 8.230 nan 0.000 0.452 24 R N 3.458 124.064 120.500 0.176 0.000 2.599 24 R HA 0.651 4.991 4.340 -0.000 0.000 0.295 24 R C -0.064 176.308 176.300 0.120 0.000 0.963 24 R CA -0.042 56.128 56.100 0.118 0.000 0.883 24 R CB 2.235 32.564 30.300 0.049 0.000 1.171 24 R HN 0.941 nan 8.270 nan 0.000 0.450 25 S N 0.807 116.591 115.700 0.139 0.000 2.586 25 S HA 0.054 4.524 4.470 -0.000 0.000 0.274 25 S C 1.162 175.801 174.600 0.065 0.000 1.281 25 S CA -0.418 57.849 58.200 0.112 0.000 1.035 25 S CB 1.794 65.092 63.200 0.164 0.000 0.962 25 S HN 0.713 nan 8.310 nan 0.000 0.512 26 S N 0.454 116.184 115.700 0.051 0.000 2.507 26 S HA -0.011 4.459 4.470 -0.000 0.000 0.235 26 S C 0.537 175.158 174.600 0.034 0.000 0.988 26 S CA 0.475 58.696 58.200 0.035 0.000 0.944 26 S CB -0.860 62.355 63.200 0.026 0.000 0.762 26 S HN 1.015 nan 8.310 nan 0.000 0.526 27 Q N -0.149 119.684 119.800 0.055 0.000 2.647 27 Q HA 0.268 4.608 4.340 -0.000 0.000 0.283 27 Q C -1.424 174.635 176.000 0.098 0.000 0.943 27 Q CA -1.036 54.803 55.803 0.060 0.000 0.813 27 Q CB 0.177 28.942 28.738 0.046 0.000 1.477 27 Q HN 0.110 nan 8.270 nan 0.000 0.393 28 N N 1.865 120.619 118.700 0.090 0.000 2.292 28 N HA -0.055 4.685 4.740 -0.000 0.000 0.258 28 N C 0.304 175.902 175.510 0.145 0.000 1.261 28 N CA 0.790 53.903 53.050 0.104 0.000 0.845 28 N CB 0.368 38.902 38.487 0.079 0.000 1.064 28 N HN 0.665 nan 8.380 nan 0.000 0.471 29 I N 0.672 121.301 120.570 0.099 0.000 3.654 29 I HA 0.220 4.390 4.170 -0.000 0.000 0.337 29 I C -0.753 175.330 176.117 -0.056 0.000 1.568 29 I CA -0.670 60.604 61.300 -0.042 0.000 1.115 29 I CB 0.416 38.384 38.000 -0.053 0.000 1.300 29 I HN -0.026 nan 8.210 nan 0.000 0.471 30 V N 3.338 123.255 119.914 0.005 0.000 2.356 30 V HA 0.167 4.287 4.120 -0.000 0.000 0.258 30 V C 0.839 176.952 176.094 0.030 0.000 1.065 30 V CA -0.273 62.034 62.300 0.012 0.000 0.935 30 V CB -0.212 31.628 31.823 0.028 0.000 1.061 30 V HN 0.440 nan 8.190 nan 0.000 0.484 31 H N 3.763 122.811 119.070 -0.037 0.000 3.025 31 H HA -0.071 4.485 4.556 -0.000 0.000 0.365 31 H C 1.488 176.844 175.328 0.047 0.000 1.204 31 H CA 1.138 57.212 56.048 0.042 0.000 1.406 31 H CB 1.051 30.937 29.762 0.206 0.000 1.355 31 H HN 0.734 nan 8.280 nan 0.000 0.610 32 S N 1.456 117.038 115.700 -0.197 0.000 2.561 32 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 32 S C 1.166 175.850 174.600 0.140 0.000 0.977 32 S CA 0.573 58.756 58.200 -0.029 0.000 0.926 32 S CB -0.173 62.960 63.200 -0.111 0.000 0.769 32 S HN 0.755 nan 8.310 nan 0.000 0.533 33 N N 1.044 119.971 118.700 0.378 0.000 2.398 33 N HA 0.272 5.012 4.740 -0.000 0.000 0.188 33 N C 1.224 176.811 175.510 0.129 0.000 1.122 33 N CA 0.673 53.868 53.050 0.242 0.000 0.866 33 N CB -0.288 38.351 38.487 0.254 0.000 0.970 33 N HN 0.511 nan 8.380 nan 0.000 0.462 34 G N -0.708 108.157 108.800 0.108 0.000 2.234 34 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.235 34 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.235 34 G C -0.438 174.439 174.900 -0.038 0.000 0.997 34 G CA -0.197 44.922 45.100 0.032 0.000 0.623 34 G HN 0.435 nan 8.290 nan 0.000 0.514 35 N N 1.476 120.112 118.700 -0.107 0.000 2.472 35 N HA 0.473 5.213 4.740 -0.000 0.000 0.277 35 N C -0.267 174.954 175.510 -0.483 0.000 1.081 35 N CA 0.339 53.163 53.050 -0.376 0.000 0.973 35 N CB 1.220 39.299 38.487 -0.679 0.000 1.105 35 N HN 0.148 nan 8.380 nan 0.000 0.470 36 T N 3.175 117.505 114.554 -0.372 0.000 2.747 36 T HA 0.176 4.526 4.350 -0.000 0.000 0.301 36 T C 0.103 174.587 174.700 -0.359 0.000 0.952 36 T CA -0.186 61.757 62.100 -0.263 0.000 0.983 36 T CB -0.436 68.382 68.868 -0.083 0.000 0.930 36 T HN 0.254 nan 8.240 nan 0.000 0.494 37 Y N 3.461 123.719 120.300 -0.071 0.000 2.623 37 Y HA 0.361 4.911 4.550 0.000 0.000 0.341 37 Y C 0.265 176.083 175.900 -0.137 0.000 1.292 37 Y CA -0.873 57.193 58.100 -0.055 0.000 1.840 37 Y CB -0.247 38.200 38.460 -0.021 0.000 1.865 37 Y HN 0.474 nan 8.280 nan 0.000 0.440 38 L N 2.517 123.655 121.223 -0.143 0.000 2.282 38 L HA 0.507 4.847 4.340 -0.000 0.000 0.288 38 L C -0.715 176.080 176.870 -0.125 0.000 1.033 38 L CA -0.177 54.467 54.840 -0.325 0.000 0.807 38 L CB 1.018 42.593 42.059 -0.807 0.000 1.209 38 L HN 0.372 nan 8.230 nan 0.000 0.423 39 E N 3.366 123.543 120.200 -0.038 0.000 2.340 39 E HA 0.392 4.742 4.350 -0.000 0.000 0.273 39 E C -1.921 174.667 176.600 -0.020 0.000 0.891 39 E CA -0.441 56.001 56.400 0.069 0.000 0.757 39 E CB 1.532 31.376 29.700 0.241 0.000 1.231 39 E HN 0.472 nan 8.360 nan 0.000 0.439 40 W N 1.413 122.748 121.300 0.058 0.000 2.573 40 W HA 0.493 5.153 4.660 0.000 0.000 0.326 40 W C -0.844 175.645 176.519 -0.050 0.000 1.049 40 W CA -0.350 57.090 57.345 0.157 0.000 1.220 40 W CB 0.992 30.547 29.460 0.158 0.000 1.373 40 W HN 0.445 nan 8.180 nan 0.000 0.507 41 Y N 2.821 123.410 120.300 0.483 0.000 2.536 41 Y HA 0.629 5.180 4.550 0.000 0.000 0.347 41 Y C -0.573 175.471 175.900 0.240 0.000 1.000 41 Y CA -1.480 56.799 58.100 0.298 0.000 1.051 41 Y CB 1.905 40.516 38.460 0.251 0.000 1.259 41 Y HN 0.184 nan 8.280 nan 0.000 0.468 42 L N 2.804 124.125 121.223 0.162 0.000 2.385 42 L HA 0.572 4.912 4.340 -0.000 0.000 0.273 42 L C -1.286 175.549 176.870 -0.058 0.000 0.990 42 L CA -0.526 54.201 54.840 -0.188 0.000 0.821 42 L CB 2.051 43.870 42.059 -0.400 0.000 1.279 42 L HN 0.727 nan 8.230 nan 0.000 0.412 43 Q N 4.163 123.914 119.800 -0.082 0.000 2.310 43 Q HA 0.488 4.828 4.340 -0.000 0.000 0.270 43 Q C -1.367 174.610 176.000 -0.038 0.000 1.025 43 Q CA -0.760 55.050 55.803 0.012 0.000 0.772 43 Q CB 1.581 30.421 28.738 0.170 0.000 1.253 43 Q HN 0.707 nan 8.270 nan 0.000 0.450 44 K N 3.495 123.881 120.400 -0.023 0.000 2.095 44 K HA 0.502 4.822 4.320 -0.000 0.000 0.252 44 K C -2.546 174.056 176.600 0.004 0.000 0.977 44 K CA -2.074 54.204 56.287 -0.016 0.000 0.900 44 K CB 0.740 33.233 32.500 -0.011 0.000 1.060 44 K HN 0.415 nan 8.250 nan 0.000 0.449 45 P HA -0.062 nan 4.420 nan 0.000 0.261 45 P C 0.616 177.923 177.300 0.011 0.000 1.183 45 P CA 0.972 64.082 63.100 0.016 0.000 0.761 45 P CB 0.197 31.906 31.700 0.016 0.000 0.785 46 G N 1.563 110.370 108.800 0.011 0.000 2.184 46 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.264 46 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.264 46 G C 0.213 175.113 174.900 -0.001 0.000 0.975 46 G CA -0.199 44.904 45.100 0.005 0.000 0.642 46 G HN 0.559 nan 8.290 nan 0.000 0.536 47 Q N 0.516 120.316 119.800 0.000 0.000 2.199 47 Q HA 0.592 4.932 4.340 -0.000 0.000 0.232 47 Q C 0.848 176.842 176.000 -0.010 0.000 0.969 47 Q CA 0.205 56.006 55.803 -0.003 0.000 0.925 47 Q CB 1.425 30.162 28.738 -0.000 0.000 1.198 47 Q HN 0.690 nan 8.270 nan 0.000 0.494 48 S N 0.228 115.918 115.700 -0.017 0.000 2.655 48 S HA 0.473 4.943 4.470 -0.000 0.000 0.265 48 S C -2.371 172.219 174.600 -0.015 0.000 1.240 48 S CA -1.071 57.108 58.200 -0.034 0.000 0.986 48 S CB 0.478 63.653 63.200 -0.041 0.000 0.985 48 S HN 0.236 nan 8.310 nan 0.000 0.562 49 P HA 0.349 nan 4.420 nan 0.000 0.274 49 P C -1.201 176.151 177.300 0.086 0.000 1.237 49 P CA -0.452 62.672 63.100 0.039 0.000 0.793 49 P CB 0.287 31.961 31.700 -0.043 0.000 0.977 50 K N 0.790 121.274 120.400 0.140 0.000 2.464 50 K HA 0.609 4.929 4.320 -0.000 0.000 0.253 50 K C -1.260 175.369 176.600 0.048 0.000 0.933 50 K CA -1.180 55.165 56.287 0.097 0.000 0.801 50 K CB 1.219 33.742 32.500 0.039 0.000 1.271 50 K HN 0.108 nan 8.250 nan 0.000 0.430 51 L N 4.070 125.214 121.223 -0.132 0.000 2.361 51 L HA 0.181 4.521 4.340 -0.000 0.000 0.278 51 L C -0.050 176.683 176.870 -0.228 0.000 1.113 51 L CA 0.118 54.659 54.840 -0.497 0.000 0.849 51 L CB 0.106 41.718 42.059 -0.745 0.000 1.155 51 L HN 0.890 nan 8.230 nan 0.000 0.452 52 L N 4.738 125.848 121.223 -0.188 0.000 2.356 52 L HA 0.298 4.638 4.340 -0.000 0.000 0.193 52 L C 0.065 176.983 176.870 0.080 0.000 1.087 52 L CA 0.073 54.880 54.840 -0.056 0.000 0.817 52 L CB -0.054 41.948 42.059 -0.094 0.000 1.035 52 L HN 0.423 nan 8.230 nan 0.000 0.482 53 I N -0.849 119.795 120.570 0.123 0.000 2.646 53 I HA 0.328 4.498 4.170 -0.000 0.000 0.299 53 I C -0.791 175.452 176.117 0.209 0.000 1.036 53 I CA -0.726 60.701 61.300 0.211 0.000 1.074 53 I CB 1.949 40.126 38.000 0.295 0.000 1.258 53 I HN 0.026 nan 8.210 nan 0.000 0.430 54 Y N 1.853 122.190 120.300 0.061 0.000 2.609 54 Y HA 0.568 5.118 4.550 -0.000 0.000 0.342 54 Y C -0.064 175.870 175.900 0.058 0.000 1.058 54 Y CA -2.047 56.078 58.100 0.043 0.000 1.055 54 Y CB 1.050 39.528 38.460 0.030 0.000 1.292 54 Y HN 0.497 nan 8.280 nan 0.000 0.476 55 K N 1.863 122.277 120.400 0.024 0.000 3.078 55 K HA -0.248 4.072 4.320 -0.000 0.000 0.261 55 K C 0.344 176.861 176.600 -0.138 0.000 0.947 55 K CA 1.028 57.244 56.287 -0.118 0.000 0.702 55 K CB -1.522 30.882 32.500 -0.160 0.000 1.318 55 K HN 0.937 nan 8.250 nan 0.000 0.473 56 V N -3.350 116.517 119.914 -0.079 0.000 0.508 56 V HA -0.452 3.668 4.120 -0.000 0.000 0.092 56 V C 1.269 177.411 176.094 0.080 0.000 2.282 56 V CA 2.669 64.972 62.300 0.005 0.000 3.591 56 V CB -1.350 30.502 31.823 0.047 0.000 0.878 56 V HN 0.729 nan 8.190 nan 0.000 0.919 57 S N -1.397 114.292 115.700 -0.017 0.000 2.733 57 S HA 0.286 4.756 4.470 -0.000 0.000 0.247 57 S C 0.133 174.686 174.600 -0.078 0.000 1.043 57 S CA 0.048 58.244 58.200 -0.006 0.000 1.066 57 S CB 0.048 63.252 63.200 0.006 0.000 1.045 57 S HN 0.735 nan 8.310 nan 0.000 0.586 58 N N 2.529 121.087 118.700 -0.237 0.000 2.422 58 N HA 0.261 5.001 4.740 -0.000 0.000 0.264 58 N C -0.687 174.744 175.510 -0.130 0.000 1.063 58 N CA -0.331 52.509 53.050 -0.350 0.000 0.959 58 N CB 0.909 38.788 38.487 -1.014 0.000 1.087 58 N HN 0.242 nan 8.380 nan 0.000 0.483 59 R N 1.611 122.135 120.500 0.040 0.000 2.438 59 R HA 0.121 4.461 4.340 -0.000 0.000 0.287 59 R C -0.125 176.372 176.300 0.329 0.000 1.077 59 R CA -0.307 55.887 56.100 0.158 0.000 1.034 59 R CB 0.531 30.895 30.300 0.106 0.000 0.993 59 R HN 0.441 nan 8.270 nan 0.000 0.459 60 F N 1.604 121.670 119.950 0.193 0.000 2.429 60 F HA 0.068 4.595 4.527 0.000 0.000 0.348 60 F C 0.600 176.436 175.800 0.061 0.000 1.109 60 F CA -0.330 57.760 58.000 0.150 0.000 1.232 60 F CB 1.201 40.222 39.000 0.037 0.000 1.157 60 F HN 0.354 nan 8.300 nan 0.000 0.564 61 S N 3.653 118.928 115.700 -0.709 0.000 2.555 61 S HA 0.397 4.867 4.470 -0.000 0.000 0.293 61 S C 0.810 175.077 174.600 -0.554 0.000 1.248 61 S CA 0.971 58.855 58.200 -0.526 0.000 1.096 61 S CB -0.672 62.267 63.200 -0.434 0.000 0.881 61 S HN 1.479 nan 8.310 nan 0.000 0.498 62 G N 3.012 111.662 108.800 -0.250 0.000 2.205 62 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.180 62 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.180 62 G C -0.230 174.629 174.900 -0.068 0.000 1.004 62 G CA -0.126 44.881 45.100 -0.154 0.000 0.670 62 G HN 0.835 nan 8.290 nan 0.000 0.496 63 V N 2.211 122.096 119.914 -0.048 0.000 2.398 63 V HA 0.524 4.644 4.120 -0.000 0.000 0.286 63 V C -1.846 174.288 176.094 0.066 0.000 1.026 63 V CA -1.695 60.596 62.300 -0.015 0.000 0.868 63 V CB 1.641 33.443 31.823 -0.036 0.000 0.982 63 V HN 0.125 nan 8.190 nan 0.000 0.443 64 P HA 0.107 nan 4.420 nan 0.000 0.267 64 P C 0.291 177.725 177.300 0.224 0.000 1.205 64 P CA -0.176 63.036 63.100 0.187 0.000 0.765 64 P CB 0.434 32.281 31.700 0.246 0.000 0.828 65 D N 3.467 123.940 120.400 0.122 0.000 2.403 65 D HA -0.168 4.472 4.640 -0.000 0.000 0.227 65 D C 1.129 177.471 176.300 0.071 0.000 0.995 65 D CA 0.505 54.563 54.000 0.097 0.000 0.928 65 D CB -0.350 40.480 40.800 0.051 0.000 0.887 65 D HN 0.480 nan 8.370 nan 0.000 0.529 66 R N -0.725 119.812 120.500 0.062 0.000 2.316 66 R HA 0.076 4.416 4.340 -0.000 0.000 0.202 66 R C -0.080 176.100 176.300 -0.201 0.000 1.029 66 R CA 0.059 56.116 56.100 -0.072 0.000 1.018 66 R CB -0.537 29.692 30.300 -0.118 0.000 0.888 66 R HN 0.018 nan 8.270 nan 0.000 0.471 67 F N 1.951 121.883 119.950 -0.029 0.000 2.410 67 F HA 0.329 4.856 4.527 -0.000 0.000 0.349 67 F C 0.209 175.976 175.800 -0.054 0.000 1.117 67 F CA -0.394 57.574 58.000 -0.052 0.000 1.104 67 F CB 1.672 40.664 39.000 -0.014 0.000 1.122 67 F HN 0.067 nan 8.300 nan 0.000 0.483 68 S N 1.437 117.169 115.700 0.054 0.000 2.546 68 S HA 0.884 5.354 4.470 -0.000 0.000 0.274 68 S C -0.672 173.913 174.600 -0.025 0.000 1.121 68 S CA -0.970 57.245 58.200 0.025 0.000 0.887 68 S CB 1.726 64.927 63.200 0.001 0.000 1.094 68 S HN 0.889 nan 8.310 nan 0.000 0.474 69 G N 0.852 109.664 108.800 0.020 0.000 2.513 69 G HA2 0.663 4.623 3.960 -0.000 0.000 0.317 69 G HA3 0.663 4.623 3.960 -0.000 0.000 0.317 69 G C -0.536 174.437 174.900 0.122 0.000 1.277 69 G CA -0.656 44.482 45.100 0.064 0.000 0.955 69 G HN 1.204 nan 8.290 nan 0.000 0.484 70 S N 0.170 115.972 115.700 0.169 0.000 2.709 70 S HA 0.996 5.466 4.470 -0.000 0.000 0.302 70 S C 0.079 174.850 174.600 0.286 0.000 1.127 70 S CA -0.348 57.952 58.200 0.167 0.000 0.905 70 S CB 2.068 65.323 63.200 0.092 0.000 1.151 70 S HN 2.354 nan 8.310 nan 0.000 0.510 71 G N -0.287 108.647 108.800 0.223 0.000 2.339 71 G HA2 0.463 4.423 3.960 -0.000 0.000 0.381 71 G HA3 0.463 4.423 3.960 -0.000 0.000 0.381 71 G C -0.946 174.051 174.900 0.162 0.000 1.400 71 G CA -0.219 45.009 45.100 0.213 0.000 1.002 71 G HN 2.146 nan 8.290 nan 0.000 0.633 72 S N -0.976 114.670 115.700 -0.091 0.000 2.570 72 S HA 0.803 5.273 4.470 -0.000 0.000 0.286 72 S C 0.912 175.403 174.600 -0.181 0.000 1.143 72 S CA 0.774 58.963 58.200 -0.018 0.000 0.921 72 S CB 1.325 64.519 63.200 -0.011 0.000 1.108 72 S HN 3.023 nan 8.310 nan 0.000 0.456 73 G N 2.719 111.513 108.800 -0.009 0.000 5.452 73 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.310 73 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.310 73 G C 0.866 175.732 174.900 -0.057 0.000 1.392 73 G CA 1.314 46.401 45.100 -0.022 0.000 0.942 73 G HN 2.349 nan 8.290 nan 0.000 0.776 74 T N -2.688 111.684 114.554 -0.304 0.000 3.192 74 T HA 0.429 4.779 4.350 -0.000 0.000 0.295 74 T C -0.301 174.070 174.700 -0.548 0.000 0.947 74 T CA 1.108 63.054 62.100 -0.257 0.000 0.916 74 T CB 0.849 69.668 68.868 -0.082 0.000 1.169 74 T HN 0.618 nan 8.240 nan 0.000 0.540 75 D N 0.442 120.229 120.400 -1.023 0.000 2.686 75 D HA 0.495 5.135 4.640 -0.000 0.000 0.249 75 D C -1.590 174.220 176.300 -0.817 0.000 1.260 75 D CA -0.260 53.322 54.000 -0.695 0.000 0.910 75 D CB 1.377 41.990 40.800 -0.310 0.000 1.323 75 D HN 0.184 nan 8.370 nan 0.000 0.561 76 F N 0.656 120.677 119.950 0.118 0.000 2.576 76 F HA 0.471 4.998 4.527 -0.000 0.000 0.313 76 F C 0.389 176.371 175.800 0.304 0.000 1.078 76 F CA -0.601 57.519 58.000 0.200 0.000 0.921 76 F CB 2.394 41.519 39.000 0.208 0.000 1.232 76 F HN -0.071 nan 8.300 nan 0.000 0.459 77 T N 2.724 117.564 114.554 0.477 0.000 2.893 77 T HA 0.602 4.952 4.350 -0.000 0.000 0.293 77 T C -1.658 173.078 174.700 0.060 0.000 1.027 77 T CA -0.531 61.733 62.100 0.274 0.000 0.988 77 T CB 2.095 71.026 68.868 0.105 0.000 1.043 77 T HN 0.454 nan 8.240 nan 0.000 0.461 78 L N 2.975 123.973 121.223 -0.374 0.000 2.313 78 L HA 0.595 4.935 4.340 -0.000 0.000 0.283 78 L C -0.821 175.800 176.870 -0.416 0.000 1.013 78 L CA -0.282 54.125 54.840 -0.722 0.000 0.816 78 L CB 0.788 41.913 42.059 -1.556 0.000 1.236 78 L HN 0.502 nan 8.230 nan 0.000 0.419 79 K N 6.041 126.266 120.400 -0.291 0.000 2.345 79 K HA 0.572 4.892 4.320 -0.000 0.000 0.255 79 K C -1.401 175.027 176.600 -0.286 0.000 0.934 79 K CA -0.706 55.436 56.287 -0.242 0.000 0.801 79 K CB 2.311 34.720 32.500 -0.153 0.000 1.137 79 K HN 0.364 nan 8.250 nan 0.000 0.424 80 I N 2.147 122.508 120.570 -0.349 0.000 2.382 80 I HA 0.069 4.239 4.170 -0.000 0.000 0.285 80 I C 0.012 175.938 176.117 -0.318 0.000 1.007 80 I CA -0.168 60.847 61.300 -0.474 0.000 1.142 80 I CB 1.655 39.289 38.000 -0.609 0.000 1.289 80 I HN 0.529 nan 8.210 nan 0.000 0.453 81 S N 5.784 121.324 115.700 -0.266 0.000 2.525 81 S HA 0.639 5.109 4.470 -0.000 0.000 0.278 81 S C 0.192 174.688 174.600 -0.174 0.000 1.234 81 S CA -0.844 57.250 58.200 -0.176 0.000 1.058 81 S CB 0.854 63.979 63.200 -0.125 0.000 0.983 81 S HN 0.614 nan 8.310 nan 0.000 0.495 82 R N -0.013 120.411 120.500 -0.127 0.000 3.076 82 R HA -0.101 4.239 4.340 -0.000 0.000 0.261 82 R C -0.800 175.429 176.300 -0.117 0.000 0.930 82 R CA 0.083 56.122 56.100 -0.100 0.000 0.649 82 R CB -2.336 27.917 30.300 -0.079 0.000 1.350 82 R HN 0.577 nan 8.270 nan 0.000 0.453 83 V N 1.570 121.414 119.914 -0.116 0.000 2.694 83 V HA -0.065 4.055 4.120 -0.000 0.000 0.306 83 V C 1.140 177.206 176.094 -0.047 0.000 1.054 83 V CA 0.901 63.139 62.300 -0.102 0.000 1.161 83 V CB 0.910 32.687 31.823 -0.076 0.000 0.916 83 V HN 0.346 nan 8.190 nan 0.000 0.490 84 E N 2.207 122.398 120.200 -0.015 0.000 2.244 84 E HA 0.598 4.948 4.350 -0.000 0.000 0.266 84 E C 0.845 177.472 176.600 0.044 0.000 0.914 84 E CA -0.269 56.142 56.400 0.018 0.000 0.794 84 E CB 1.758 31.479 29.700 0.034 0.000 1.210 84 E HN 0.667 nan 8.360 nan 0.000 0.414 85 A N 2.198 125.038 122.820 0.033 0.000 2.032 85 A HA -0.250 4.070 4.320 -0.000 0.000 0.221 85 A C 1.532 179.148 177.584 0.052 0.000 1.165 85 A CA 1.930 53.987 52.037 0.034 0.000 0.645 85 A CB -0.645 18.365 19.000 0.017 0.000 0.807 85 A HN 0.726 nan 8.150 nan 0.000 0.453 86 E N -0.565 119.675 120.200 0.067 0.000 2.435 86 E HA -0.054 4.296 4.350 -0.000 0.000 0.195 86 E C 0.316 176.992 176.600 0.127 0.000 1.029 86 E CA 0.714 57.161 56.400 0.080 0.000 0.865 86 E CB -0.113 29.633 29.700 0.076 0.000 0.833 86 E HN 0.425 nan 8.360 nan 0.000 0.510 87 D N 0.901 121.403 120.400 0.170 0.000 2.349 87 D HA 0.079 4.719 4.640 -0.000 0.000 0.215 87 D C 0.332 176.782 176.300 0.250 0.000 1.016 87 D CA 0.188 54.361 54.000 0.288 0.000 0.870 87 D CB 0.189 41.165 40.800 0.294 0.000 0.917 87 D HN 0.192 nan 8.370 nan 0.000 0.524 88 L N 0.610 121.920 121.223 0.145 0.000 2.455 88 L HA 0.404 4.744 4.340 -0.000 0.000 0.272 88 L C 1.234 178.146 176.870 0.070 0.000 1.174 88 L CA 0.205 55.118 54.840 0.121 0.000 0.869 88 L CB 0.663 42.766 42.059 0.073 0.000 1.130 88 L HN 0.078 nan 8.230 nan 0.000 0.474 89 G N 2.422 111.260 108.800 0.064 0.000 2.368 89 G HA2 0.250 4.210 3.960 -0.000 0.000 0.269 89 G HA3 0.250 4.210 3.960 -0.000 0.000 0.269 89 G C -1.758 173.101 174.900 -0.068 0.000 1.291 89 G CA -0.717 44.362 45.100 -0.036 0.000 0.903 89 G HN 0.293 nan 8.290 nan 0.000 0.483 90 V N 0.507 120.308 119.914 -0.188 0.000 2.459 90 V HA 0.624 4.744 4.120 -0.000 0.000 0.295 90 V C -1.157 174.665 176.094 -0.453 0.000 1.029 90 V CA -0.563 61.591 62.300 -0.244 0.000 0.874 90 V CB 1.268 32.933 31.823 -0.263 0.000 0.985 90 V HN 0.572 nan 8.190 nan 0.000 0.438 91 Y N 3.809 123.972 120.300 -0.228 0.000 2.328 91 Y HA 0.618 5.168 4.550 -0.000 0.000 0.337 91 Y C -0.541 175.315 175.900 -0.073 0.000 0.966 91 Y CA -0.481 57.607 58.100 -0.019 0.000 1.136 91 Y CB 1.453 40.003 38.460 0.150 0.000 1.170 91 Y HN 0.544 nan 8.280 nan 0.000 0.470 92 Y N 2.203 122.801 120.300 0.496 0.000 2.352 92 Y HA 0.492 5.042 4.550 0.000 0.000 0.339 92 Y C 0.283 176.449 175.900 0.442 0.000 0.992 92 Y CA -1.537 56.821 58.100 0.429 0.000 1.100 92 Y CB 1.051 39.706 38.460 0.324 0.000 1.192 92 Y HN 0.696 nan 8.280 nan 0.000 0.458 93 c N 2.510 121.248 118.600 0.229 0.000 2.398 93 c HA 0.848 5.418 4.570 -0.000 0.000 0.364 93 c C -0.591 173.514 174.090 0.025 0.000 1.219 93 c CA -1.143 54.964 56.329 -0.370 0.000 2.312 93 c CB 0.025 41.831 42.510 -1.173 0.000 2.428 93 c HN 0.849 nan 8.230 nan 0.000 0.564 94 F N 2.601 122.394 119.950 -0.261 0.000 2.591 94 F HA 0.621 5.148 4.527 -0.000 0.000 0.309 94 F C -0.885 174.713 175.800 -0.338 0.000 1.098 94 F CA -0.554 57.242 58.000 -0.341 0.000 0.937 94 F CB 1.718 40.427 39.000 -0.486 0.000 1.250 94 F HN 0.845 nan 8.300 nan 0.000 0.447 95 Q N 3.453 122.536 119.800 -1.195 0.000 2.312 95 Q HA 0.677 5.017 4.340 -0.000 0.000 0.263 95 Q C -0.641 174.479 176.000 -1.467 0.000 0.995 95 Q CA -0.687 54.538 55.803 -0.963 0.000 0.853 95 Q CB 1.877 30.307 28.738 -0.514 0.000 1.300 95 Q HN 0.889 nan 8.270 nan 0.000 0.448 96 G N 1.063 109.481 108.800 -0.637 0.000 4.250 96 G HA2 0.233 4.193 3.960 -0.000 0.000 0.295 96 G HA3 0.233 4.193 3.960 -0.000 0.000 0.295 96 G C 0.023 174.835 174.900 -0.145 0.000 1.081 96 G CA -0.246 44.679 45.100 -0.292 0.000 0.854 96 G HN 0.562 nan 8.290 nan 0.000 0.524 97 S N -0.238 115.383 115.700 -0.133 0.000 2.499 97 S HA 0.206 4.676 4.470 -0.000 0.000 0.225 97 S C 0.455 175.006 174.600 -0.081 0.000 1.050 97 S CA 0.100 58.294 58.200 -0.010 0.000 0.928 97 S CB 0.213 63.340 63.200 -0.122 0.000 0.803 97 S HN 0.437 nan 8.310 nan 0.000 0.506 98 H N 0.351 119.408 119.070 -0.022 0.000 2.529 98 H HA 0.516 5.072 4.556 0.000 0.000 0.348 98 H C -0.648 174.641 175.328 -0.065 0.000 1.152 98 H CA -0.802 55.222 56.048 -0.041 0.000 1.202 98 H CB 1.111 30.840 29.762 -0.055 0.000 1.562 98 H HN -0.080 nan 8.280 nan 0.000 0.515 99 V N 5.275 125.249 119.914 0.100 0.000 2.407 99 V HA 0.211 4.331 4.120 -0.000 0.000 0.278 99 V C -1.617 174.484 176.094 0.011 0.000 1.037 99 V CA -1.237 61.081 62.300 0.031 0.000 0.900 99 V CB 1.062 32.900 31.823 0.024 0.000 0.983 99 V HN 0.675 nan 8.190 nan 0.000 0.459 100 P HA 0.388 nan 4.420 nan 0.000 0.281 100 P C -0.898 176.375 177.300 -0.046 0.000 1.249 100 P CA -0.743 62.352 63.100 -0.008 0.000 0.810 100 P CB 0.868 32.568 31.700 -0.001 0.000 1.008 101 L N 1.934 123.124 121.223 -0.054 0.000 2.485 101 L HA 0.284 4.624 4.340 -0.000 0.000 0.275 101 L C 1.160 177.909 176.870 -0.201 0.000 1.207 101 L CA 1.136 55.875 54.840 -0.167 0.000 0.855 101 L CB -0.520 41.572 42.059 0.055 0.000 1.114 101 L HN 0.657 nan 8.230 nan 0.000 0.485 102 T N -0.266 113.981 114.554 -0.512 0.000 2.916 102 T HA 0.725 5.075 4.350 -0.000 0.000 0.305 102 T C -0.594 173.843 174.700 -0.437 0.000 1.119 102 T CA -0.720 61.198 62.100 -0.304 0.000 1.008 102 T CB 1.091 69.874 68.868 -0.142 0.000 1.129 102 T HN 0.064 nan 8.240 nan 0.000 0.480 103 F N 0.420 120.390 119.950 0.032 0.000 2.541 103 F HA 0.757 5.284 4.527 -0.000 0.000 0.331 103 F C 1.277 177.125 175.800 0.079 0.000 1.057 103 F CA -0.714 57.337 58.000 0.085 0.000 0.975 103 F CB 1.320 40.336 39.000 0.026 0.000 1.246 103 F HN 1.002 nan 8.300 nan 0.000 0.484 104 G N -0.143 108.868 108.800 0.352 0.000 2.651 104 G HA2 0.395 4.355 3.960 -0.000 0.000 0.260 104 G HA3 0.395 4.355 3.960 -0.000 0.000 0.260 104 G C 0.602 175.729 174.900 0.380 0.000 1.216 104 G CA -0.122 45.154 45.100 0.294 0.000 0.913 104 G HN 0.891 nan 8.290 nan 0.000 0.535 105 A N -0.974 122.014 122.820 0.280 0.000 2.167 105 A HA 0.513 4.833 4.320 -0.000 0.000 0.214 105 A C 1.525 179.304 177.584 0.324 0.000 1.151 105 A CA 1.430 53.627 52.037 0.266 0.000 0.735 105 A CB -0.945 18.151 19.000 0.160 0.000 0.802 105 A HN 2.581 nan 8.150 nan 0.000 0.467 106 G N -2.033 106.940 108.800 0.287 0.000 2.705 106 G HA2 0.047 4.007 3.960 -0.000 0.000 0.686 106 G HA3 0.047 4.007 3.960 -0.000 0.000 0.686 106 G C -0.429 174.471 174.900 -0.000 0.000 1.285 106 G CA -0.353 44.725 45.100 -0.037 0.000 0.800 106 G HN 0.683 nan 8.290 nan 0.000 0.611 107 T N 1.289 115.849 114.554 0.011 0.000 2.829 107 T HA 0.573 4.923 4.350 -0.000 0.000 0.280 107 T C 0.230 174.981 174.700 0.084 0.000 0.999 107 T CA -0.552 61.599 62.100 0.084 0.000 0.983 107 T CB 1.793 70.749 68.868 0.148 0.000 0.968 107 T HN 0.686 nan 8.240 nan 0.000 0.446 108 K N 2.919 123.362 120.400 0.072 0.000 2.263 108 K HA 0.402 4.722 4.320 -0.000 0.000 0.282 108 K C -0.764 175.910 176.600 0.124 0.000 1.089 108 K CA -0.723 55.614 56.287 0.082 0.000 0.907 108 K CB 0.037 32.574 32.500 0.063 0.000 1.148 108 K HN 0.324 nan 8.250 nan 0.000 0.470 109 L N 4.435 125.769 121.223 0.185 0.000 2.342 109 L HA 0.262 4.602 4.340 -0.000 0.000 0.285 109 L C -0.640 176.315 176.870 0.142 0.000 1.095 109 L CA 0.777 55.725 54.840 0.180 0.000 0.843 109 L CB 0.029 42.269 42.059 0.302 0.000 1.201 109 L HN 0.713 nan 8.230 nan 0.000 0.445 110 E N 3.388 123.666 120.200 0.130 0.000 2.355 110 E HA 0.505 4.855 4.350 -0.000 0.000 0.261 110 E C -1.135 175.542 176.600 0.128 0.000 0.943 110 E CA -1.044 55.444 56.400 0.146 0.000 0.806 110 E CB 1.747 31.581 29.700 0.223 0.000 1.286 110 E HN 0.450 nan 8.360 nan 0.000 0.424 111 L N 1.741 123.034 121.223 0.118 0.000 2.312 111 L HA 0.339 4.679 4.340 -0.000 0.000 0.281 111 L C 0.197 177.107 176.870 0.067 0.000 1.070 111 L CA -0.295 54.579 54.840 0.057 0.000 0.805 111 L CB 0.964 43.016 42.059 -0.011 0.000 1.174 111 L HN 0.366 nan 8.230 nan 0.000 0.434 112 K N 3.753 124.167 120.400 0.023 0.000 2.107 112 K HA 0.514 4.834 4.320 -0.000 0.000 0.251 112 K C -0.537 175.909 176.600 -0.257 0.000 1.012 112 K CA -0.480 55.802 56.287 -0.009 0.000 0.920 112 K CB 0.965 33.497 32.500 0.054 0.000 1.033 112 K HN 0.511 nan 8.250 nan 0.000 0.478 113 R N 0.746 120.980 120.500 -0.444 0.000 2.739 113 R HA 0.236 4.576 4.340 -0.000 0.000 0.266 113 R C -1.774 174.349 176.300 -0.295 0.000 1.044 113 R CA -0.566 55.221 56.100 -0.522 0.000 0.885 113 R CB 1.195 30.951 30.300 -0.906 0.000 1.260 113 R HN 0.789 nan 8.270 nan 0.000 0.477 114 A N 2.538 125.290 122.820 -0.112 0.000 2.511 114 A HA 0.169 4.489 4.320 -0.000 0.000 0.242 114 A C -0.267 177.403 177.584 0.143 0.000 1.069 114 A CA 0.109 52.165 52.037 0.031 0.000 0.763 114 A CB 0.047 19.061 19.000 0.023 0.000 1.001 114 A HN 0.610 nan 8.150 nan 0.000 0.498 115 D N 0.332 120.872 120.400 0.232 0.000 2.390 115 D HA 0.422 5.062 4.640 -0.000 0.000 0.236 115 D C 0.178 176.637 176.300 0.265 0.000 1.189 115 D CA 1.735 55.926 54.000 0.319 0.000 0.887 115 D CB 0.716 41.650 40.800 0.223 0.000 1.198 115 D HN 0.855 nan 8.370 nan 0.000 0.444 116 A N 0.448 123.472 122.820 0.341 0.000 2.500 116 A HA 0.614 4.934 4.320 -0.000 0.000 0.291 116 A C -0.494 177.265 177.584 0.292 0.000 1.048 116 A CA -0.519 51.676 52.037 0.265 0.000 0.791 116 A CB 1.036 20.169 19.000 0.222 0.000 1.309 116 A HN 0.555 nan 8.150 nan 0.000 0.397 117 A N 3.386 126.329 122.820 0.204 0.000 2.425 117 A HA 0.698 5.018 4.320 -0.000 0.000 0.242 117 A C -2.384 175.255 177.584 0.091 0.000 1.077 117 A CA -0.869 51.249 52.037 0.134 0.000 0.781 117 A CB -0.513 18.550 19.000 0.104 0.000 1.020 117 A HN 0.529 nan 8.150 nan 0.000 0.494 118 P HA 0.361 nan 4.420 nan 0.000 0.281 118 P C -0.680 176.648 177.300 0.046 0.000 1.249 118 P CA -0.218 62.909 63.100 0.045 0.000 0.810 118 P CB 0.830 32.419 31.700 -0.185 0.000 1.008 119 T N 0.825 115.433 114.554 0.089 0.000 2.781 119 T HA 0.322 4.672 4.350 -0.000 0.000 0.305 119 T C 0.086 174.836 174.700 0.083 0.000 1.001 119 T CA -0.440 61.704 62.100 0.073 0.000 0.950 119 T CB -0.073 68.844 68.868 0.081 0.000 0.955 119 T HN 0.040 nan 8.240 nan 0.000 0.471 120 V N 3.795 123.734 119.914 0.041 0.000 2.465 120 V HA 0.487 4.607 4.120 -0.000 0.000 0.279 120 V C 0.184 176.297 176.094 0.031 0.000 1.045 120 V CA -0.609 61.710 62.300 0.033 0.000 0.938 120 V CB 1.258 33.059 31.823 -0.036 0.000 0.986 120 V HN 0.970 nan 8.190 nan 0.000 0.467 121 S N 5.845 121.594 115.700 0.081 0.000 2.561 121 S HA 0.651 5.121 4.470 -0.000 0.000 0.303 121 S C -0.561 173.951 174.600 -0.146 0.000 1.110 121 S CA -0.439 57.741 58.200 -0.034 0.000 1.034 121 S CB 1.813 65.113 63.200 0.166 0.000 1.010 121 S HN 0.626 nan 8.310 nan 0.000 0.482 122 I N 2.976 123.345 120.570 -0.335 0.000 2.460 122 I HA 0.574 4.744 4.170 -0.000 0.000 0.298 122 I C -1.688 174.100 176.117 -0.549 0.000 0.989 122 I CA -1.142 60.032 61.300 -0.210 0.000 1.173 122 I CB 0.907 38.923 38.000 0.027 0.000 1.338 122 I HN 0.586 nan 8.210 nan 0.000 0.456 123 F N 7.737 127.621 119.950 -0.110 0.000 2.553 123 F HA 0.433 4.960 4.527 -0.000 0.000 0.335 123 F C -2.079 173.530 175.800 -0.319 0.000 1.148 123 F CA -2.076 55.791 58.000 -0.222 0.000 0.963 123 F CB 1.323 40.219 39.000 -0.173 0.000 1.217 123 F HN 0.260 nan 8.300 nan 0.000 0.441 124 P HA 0.100 nan 4.420 nan 0.000 0.268 124 P C -2.579 174.599 177.300 -0.204 0.000 1.208 124 P CA -1.077 61.723 63.100 -0.500 0.000 0.777 124 P CB 0.014 31.321 31.700 -0.655 0.000 0.875 125 P HA 0.001 nan 4.420 nan 0.000 0.266 125 P C 0.114 177.322 177.300 -0.153 0.000 1.195 125 P CA 0.333 63.280 63.100 -0.255 0.000 0.768 125 P CB 0.078 31.489 31.700 -0.482 0.000 0.838 126 S N 0.861 116.492 115.700 -0.115 0.000 2.523 126 S HA 0.111 4.581 4.470 -0.000 0.000 0.275 126 S C 1.260 175.825 174.600 -0.058 0.000 1.281 126 S CA -0.191 57.968 58.200 -0.069 0.000 1.050 126 S CB 0.427 63.593 63.200 -0.058 0.000 0.937 126 S HN 0.408 nan 8.310 nan 0.000 0.492 127 S N 2.469 118.151 115.700 -0.030 0.000 2.407 127 S HA -0.231 4.239 4.470 -0.000 0.000 0.235 127 S C 1.580 176.167 174.600 -0.021 0.000 1.036 127 S CA 1.362 59.553 58.200 -0.014 0.000 1.013 127 S CB -0.716 62.485 63.200 0.003 0.000 0.820 127 S HN 0.826 nan 8.310 nan 0.000 0.476 128 E N 1.402 121.587 120.200 -0.026 0.000 2.045 128 E HA -0.284 4.066 4.350 -0.000 0.000 0.212 128 E C 2.267 178.845 176.600 -0.037 0.000 1.039 128 E CA 1.722 58.105 56.400 -0.028 0.000 0.860 128 E CB -0.513 29.168 29.700 -0.032 0.000 0.776 128 E HN 0.695 nan 8.360 nan 0.000 0.467 129 Q N 0.175 119.941 119.800 -0.055 0.000 2.226 129 Q HA -0.116 4.224 4.340 -0.000 0.000 0.204 129 Q C 2.425 178.385 176.000 -0.066 0.000 0.975 129 Q CA 0.606 56.369 55.803 -0.067 0.000 0.866 129 Q CB 0.044 28.725 28.738 -0.095 0.000 0.915 129 Q HN 0.283 nan 8.270 nan 0.000 0.440 130 L N -0.586 120.599 121.223 -0.063 0.000 2.044 130 L HA -0.149 4.191 4.340 -0.000 0.000 0.205 130 L C 2.401 179.264 176.870 -0.012 0.000 1.075 130 L CA 1.336 56.151 54.840 -0.041 0.000 0.747 130 L CB -0.663 41.382 42.059 -0.023 0.000 0.903 130 L HN 0.226 nan 8.230 nan 0.000 0.435 131 T N -0.212 114.337 114.554 -0.009 0.000 2.680 131 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 131 T C 1.460 176.156 174.700 -0.006 0.000 1.033 131 T CA 1.901 63.999 62.100 -0.003 0.000 1.152 131 T CB -0.228 68.638 68.868 -0.004 0.000 0.859 131 T HN 0.464 nan 8.240 nan 0.000 0.452 132 S N -0.352 115.339 115.700 -0.015 0.000 2.526 132 S HA 0.571 5.041 4.470 -0.000 0.000 0.247 132 S C 1.333 175.922 174.600 -0.018 0.000 1.076 132 S CA 0.255 58.445 58.200 -0.015 0.000 1.105 132 S CB 0.316 63.505 63.200 -0.019 0.000 0.793 132 S HN 0.689 nan 8.310 nan 0.000 0.458 133 G N 0.404 109.195 108.800 -0.014 0.000 2.475 133 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.209 133 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.209 133 G C 0.392 175.280 174.900 -0.019 0.000 1.127 133 G CA -0.293 44.800 45.100 -0.012 0.000 0.681 133 G HN 1.241 nan 8.290 nan 0.000 0.517 134 G N -0.127 108.648 108.800 -0.042 0.000 2.441 134 G HA2 0.798 4.758 3.960 -0.000 0.000 0.334 134 G HA3 0.798 4.758 3.960 -0.000 0.000 0.334 134 G C -0.412 174.417 174.900 -0.118 0.000 1.161 134 G CA 0.275 45.336 45.100 -0.064 0.000 0.935 134 G HN 1.648 nan 8.290 nan 0.000 0.488 135 A N 0.798 123.521 122.820 -0.162 0.000 2.466 135 A HA 0.690 5.010 4.320 -0.000 0.000 0.291 135 A C -0.090 177.308 177.584 -0.311 0.000 1.234 135 A CA -0.449 51.396 52.037 -0.320 0.000 0.752 135 A CB 0.993 19.687 19.000 -0.509 0.000 1.153 135 A HN 0.595 nan 8.150 nan 0.000 0.458 136 S N 1.000 116.534 115.700 -0.276 0.000 2.457 136 S HA 0.505 4.975 4.470 -0.000 0.000 0.289 136 S C -0.018 174.418 174.600 -0.274 0.000 1.163 136 S CA -0.410 57.635 58.200 -0.257 0.000 1.078 136 S CB 1.293 64.380 63.200 -0.189 0.000 0.987 136 S HN 0.560 nan 8.310 nan 0.000 0.482 137 V N 4.545 124.277 119.914 -0.304 0.000 2.370 137 V HA 0.380 4.500 4.120 -0.000 0.000 0.279 137 V C -0.023 176.023 176.094 -0.079 0.000 1.029 137 V CA -0.606 61.587 62.300 -0.178 0.000 0.870 137 V CB 1.280 33.004 31.823 -0.166 0.000 0.984 137 V HN 0.637 nan 8.190 nan 0.000 0.451 138 V N 4.095 124.025 119.914 0.026 0.000 2.532 138 V HA 0.476 4.596 4.120 -0.000 0.000 0.295 138 V C -0.103 176.042 176.094 0.085 0.000 1.041 138 V CA -0.405 61.876 62.300 -0.032 0.000 0.926 138 V CB 1.800 33.451 31.823 -0.287 0.000 0.992 138 V HN 1.000 nan 8.190 nan 0.000 0.457 139 c N 5.830 124.431 118.600 0.002 0.000 2.481 139 c HA 0.714 5.284 4.570 -0.000 0.000 0.324 139 c C -1.022 172.988 174.090 -0.133 0.000 1.170 139 c CA -0.736 55.578 56.329 -0.025 0.000 1.361 139 c CB 0.133 42.648 42.510 0.009 0.000 1.977 139 c HN 0.667 nan 8.230 nan 0.000 0.459 140 F N 5.978 126.049 119.950 0.201 0.000 2.427 140 F HA 0.687 5.214 4.527 -0.000 0.000 0.346 140 F C -0.095 175.758 175.800 0.088 0.000 1.120 140 F CA -0.941 57.143 58.000 0.140 0.000 1.033 140 F CB 1.265 40.372 39.000 0.178 0.000 1.126 140 F HN 0.269 nan 8.300 nan 0.000 0.462 141 L N 4.749 126.132 121.223 0.267 0.000 2.316 141 L HA 0.451 4.791 4.340 -0.000 0.000 0.280 141 L C -0.528 176.521 176.870 0.298 0.000 1.006 141 L CA -0.327 54.606 54.840 0.155 0.000 0.836 141 L CB 0.774 42.808 42.059 -0.042 0.000 1.221 141 L HN 0.428 nan 8.230 nan 0.000 0.418 142 N N 2.804 121.665 118.700 0.268 0.000 2.342 142 N HA 0.358 5.098 4.740 -0.000 0.000 0.293 142 N C -0.525 175.145 175.510 0.266 0.000 1.026 142 N CA -0.735 52.468 53.050 0.255 0.000 0.857 142 N CB 1.560 40.132 38.487 0.141 0.000 1.256 142 N HN 0.546 nan 8.380 nan 0.000 0.484 143 N N 0.193 119.009 118.700 0.193 0.000 2.726 143 N HA -0.202 4.538 4.740 -0.000 0.000 0.253 143 N C -1.270 174.339 175.510 0.165 0.000 1.059 143 N CA 0.421 53.529 53.050 0.097 0.000 0.701 143 N CB -1.556 36.979 38.487 0.080 0.000 0.899 143 N HN 0.476 nan 8.380 nan 0.000 0.548 144 F N -1.828 118.196 119.950 0.123 0.000 2.556 144 F HA 0.829 5.356 4.527 -0.000 0.000 0.327 144 F C -0.315 175.670 175.800 0.308 0.000 1.059 144 F CA -1.342 56.715 58.000 0.096 0.000 0.953 144 F CB 1.180 40.060 39.000 -0.200 0.000 1.227 144 F HN -0.001 nan 8.300 nan 0.000 0.478 145 Y N 2.000 122.508 120.300 0.348 0.000 2.479 145 Y HA 0.544 5.094 4.550 0.000 0.000 0.338 145 Y C -2.867 173.302 175.900 0.447 0.000 1.055 145 Y CA -2.458 55.845 58.100 0.338 0.000 1.023 145 Y CB 2.630 41.216 38.460 0.210 0.000 1.287 145 Y HN 0.429 nan 8.280 nan 0.000 0.447 146 P HA 0.061 nan 4.420 nan 0.000 0.275 146 P C 0.093 177.222 177.300 -0.285 0.000 1.270 146 P CA -0.161 62.448 63.100 -0.818 0.000 0.791 146 P CB 0.751 32.159 31.700 -0.485 0.000 1.089 147 K N 0.271 120.288 120.400 -0.638 0.000 2.217 147 K HA -0.071 4.249 4.320 -0.000 0.000 0.202 147 K C -0.454 176.118 176.600 -0.046 0.000 1.051 147 K CA 1.265 57.144 56.287 -0.681 0.000 0.952 147 K CB -0.380 31.276 32.500 -1.407 0.000 0.736 147 K HN 0.364 nan 8.250 nan 0.000 0.453 148 D N 1.985 122.357 120.400 -0.047 0.000 2.343 148 D HA 0.155 4.795 4.640 -0.000 0.000 0.255 148 D C -0.188 176.217 176.300 0.175 0.000 1.187 148 D CA 0.230 54.244 54.000 0.024 0.000 0.875 148 D CB 1.164 41.924 40.800 -0.066 0.000 1.136 148 D HN 0.257 nan 8.370 nan 0.000 0.469 149 I N 1.505 122.180 120.570 0.174 0.000 3.006 149 I HA 0.260 4.430 4.170 -0.000 0.000 0.306 149 I C -1.564 174.607 176.117 0.089 0.000 1.250 149 I CA -0.785 60.585 61.300 0.118 0.000 0.996 149 I CB 2.528 40.461 38.000 -0.111 0.000 1.261 149 I HN 0.128 nan 8.210 nan 0.000 0.442 150 N N 4.233 122.955 118.700 0.037 0.000 2.352 150 N HA 0.469 5.209 4.740 -0.000 0.000 0.291 150 N C -1.640 173.865 175.510 -0.007 0.000 1.040 150 N CA -0.302 52.772 53.050 0.041 0.000 0.864 150 N CB 2.853 41.361 38.487 0.036 0.000 1.440 150 N HN 0.201 nan 8.380 nan 0.000 0.483 151 V N 2.635 122.551 119.914 0.004 0.000 2.417 151 V HA 0.409 4.529 4.120 -0.000 0.000 0.291 151 V C 0.001 176.064 176.094 -0.051 0.000 1.024 151 V CA -0.584 61.673 62.300 -0.072 0.000 0.861 151 V CB 1.878 33.644 31.823 -0.095 0.000 0.985 151 V HN 0.430 nan 8.190 nan 0.000 0.436 152 K N 3.296 123.626 120.400 -0.116 0.000 2.221 152 K HA 0.475 4.795 4.320 -0.000 0.000 0.258 152 K C -1.511 175.002 176.600 -0.146 0.000 0.944 152 K CA -0.491 55.765 56.287 -0.052 0.000 0.823 152 K CB 2.130 34.614 32.500 -0.027 0.000 1.113 152 K HN 0.585 nan 8.250 nan 0.000 0.431 153 W N 2.396 123.699 121.300 0.006 0.000 2.433 153 W HA 0.345 5.005 4.660 0.000 0.000 0.315 153 W C -0.105 176.410 176.519 -0.006 0.000 1.087 153 W CA -0.459 56.894 57.345 0.013 0.000 1.205 153 W CB 1.319 30.794 29.460 0.026 0.000 1.288 153 W HN 0.136 nan 8.180 nan 0.000 0.504 154 K N 4.916 125.457 120.400 0.235 0.000 2.507 154 K HA 0.503 4.823 4.320 -0.000 0.000 0.252 154 K C -1.024 175.586 176.600 0.016 0.000 0.943 154 K CA -0.779 55.556 56.287 0.079 0.000 0.808 154 K CB 1.983 34.482 32.500 -0.002 0.000 1.142 154 K HN 0.369 nan 8.250 nan 0.000 0.426 155 I N 2.831 123.335 120.570 -0.109 0.000 2.355 155 I HA 0.104 4.274 4.170 -0.000 0.000 0.288 155 I C -0.253 175.665 176.117 -0.331 0.000 0.999 155 I CA -0.439 60.641 61.300 -0.368 0.000 1.163 155 I CB 1.368 39.067 38.000 -0.501 0.000 1.316 155 I HN 0.659 nan 8.210 nan 0.000 0.454 156 D N 5.296 125.502 120.400 -0.324 0.000 2.882 156 D HA -0.212 4.428 4.640 -0.000 0.000 0.229 156 D C 1.109 177.341 176.300 -0.113 0.000 1.167 156 D CA 1.780 55.672 54.000 -0.180 0.000 0.759 156 D CB -0.817 39.933 40.800 -0.083 0.000 1.088 156 D HN 1.155 nan 8.370 nan 0.000 0.425 157 G N -1.997 106.737 108.800 -0.110 0.000 2.238 157 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 157 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 157 G C 0.303 175.169 174.900 -0.055 0.000 0.996 157 G CA 0.287 45.346 45.100 -0.069 0.000 0.632 157 G HN 0.545 nan 8.290 nan 0.000 0.503 158 S N 0.720 116.378 115.700 -0.070 0.000 2.462 158 S HA 0.549 5.019 4.470 -0.000 0.000 0.294 158 S C 0.037 174.617 174.600 -0.032 0.000 1.144 158 S CA -0.313 57.858 58.200 -0.049 0.000 1.088 158 S CB 2.154 65.321 63.200 -0.055 0.000 1.009 158 S HN 0.617 nan 8.310 nan 0.000 0.484 159 E N 1.533 121.730 120.200 -0.005 0.000 2.437 159 E HA 0.094 4.444 4.350 -0.000 0.000 0.263 159 E C -0.100 176.519 176.600 0.031 0.000 1.030 159 E CA -0.198 56.217 56.400 0.025 0.000 0.934 159 E CB 0.481 30.198 29.700 0.028 0.000 0.943 159 E HN 0.375 nan 8.360 nan 0.000 0.444 160 R N 3.244 123.789 120.500 0.075 0.000 2.412 160 R HA 0.057 4.397 4.340 -0.000 0.000 0.304 160 R C 0.532 176.882 176.300 0.084 0.000 1.066 160 R CA -0.440 55.697 56.100 0.062 0.000 0.923 160 R CB 0.685 31.022 30.300 0.061 0.000 1.156 160 R HN 0.717 nan 8.270 nan 0.000 0.513 161 Q N 2.702 122.535 119.800 0.054 0.000 2.020 161 Q HA -0.041 4.299 4.340 -0.000 0.000 0.198 161 Q C -0.566 175.458 176.000 0.041 0.000 0.974 161 Q CA 1.353 57.190 55.803 0.057 0.000 0.829 161 Q CB -0.438 28.325 28.738 0.042 0.000 0.894 161 Q HN 0.594 nan 8.270 nan 0.000 0.433 162 N N 0.353 119.063 118.700 0.017 0.000 2.472 162 N HA 0.420 5.160 4.740 -0.000 0.000 0.277 162 N C 0.059 175.550 175.510 -0.032 0.000 1.081 162 N CA 0.567 53.617 53.050 0.001 0.000 0.973 162 N CB 1.101 39.590 38.487 0.002 0.000 1.105 162 N HN 0.514 nan 8.380 nan 0.000 0.470 163 G N 0.346 109.123 108.800 -0.039 0.000 2.163 163 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.213 163 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.213 163 G C -0.108 174.720 174.900 -0.121 0.000 0.991 163 G CA -0.425 44.629 45.100 -0.077 0.000 0.653 163 G HN 0.440 nan 8.290 nan 0.000 0.518 164 V N 1.471 121.333 119.914 -0.085 0.000 2.614 164 V HA 0.600 4.720 4.120 -0.000 0.000 0.291 164 V C 0.758 176.832 176.094 -0.033 0.000 1.049 164 V CA -0.083 62.170 62.300 -0.078 0.000 1.038 164 V CB 1.671 33.526 31.823 0.053 0.000 0.980 164 V HN 0.297 nan 8.190 nan 0.000 0.481 165 L N 4.887 126.082 121.223 -0.047 0.000 2.404 165 L HA 0.532 4.872 4.340 -0.000 0.000 0.272 165 L C -0.690 176.130 176.870 -0.085 0.000 0.980 165 L CA -0.454 54.359 54.840 -0.045 0.000 0.836 165 L CB 1.846 43.875 42.059 -0.049 0.000 1.238 165 L HN 0.640 nan 8.230 nan 0.000 0.408 166 N N 1.559 120.161 118.700 -0.165 0.000 2.456 166 N HA 0.516 5.256 4.740 -0.000 0.000 0.296 166 N C -0.905 174.214 175.510 -0.652 0.000 1.102 166 N CA -0.375 52.404 53.050 -0.452 0.000 0.924 166 N CB 2.261 40.361 38.487 -0.646 0.000 1.186 166 N HN 0.353 nan 8.380 nan 0.000 0.492 167 S N 0.869 116.136 115.700 -0.721 0.000 2.614 167 S HA 0.554 5.024 4.470 -0.000 0.000 0.275 167 S C -1.687 172.673 174.600 -0.400 0.000 1.161 167 S CA -0.789 57.133 58.200 -0.464 0.000 0.969 167 S CB 0.501 63.642 63.200 -0.100 0.000 1.059 167 S HN 0.416 nan 8.310 nan 0.000 0.482 168 W N 3.253 124.642 121.300 0.148 0.000 2.551 168 W HA 0.374 5.034 4.660 -0.000 0.000 0.330 168 W C 0.669 177.273 176.519 0.142 0.000 1.063 168 W CA -0.954 56.496 57.345 0.175 0.000 1.222 168 W CB 1.319 30.892 29.460 0.188 0.000 1.349 168 W HN 0.727 nan 8.180 nan 0.000 0.536 169 T N -1.130 113.628 114.554 0.341 0.000 2.849 169 T HA 0.136 4.486 4.350 -0.000 0.000 0.284 169 T C -0.025 174.807 174.700 0.220 0.000 1.004 169 T CA -0.505 61.719 62.100 0.207 0.000 1.021 169 T CB 1.342 70.270 68.868 0.100 0.000 1.013 169 T HN 0.140 nan 8.240 nan 0.000 0.527 170 D N 0.602 121.075 120.400 0.122 0.000 2.377 170 D HA 0.147 4.787 4.640 -0.000 0.000 0.245 170 D C 0.316 176.546 176.300 -0.116 0.000 1.196 170 D CA -0.289 53.758 54.000 0.079 0.000 0.962 170 D CB 0.461 41.293 40.800 0.053 0.000 1.127 170 D HN 0.668 nan 8.370 nan 0.000 0.471 171 Q N 0.993 120.629 119.800 -0.275 0.000 2.300 171 Q HA -0.054 4.286 4.340 -0.000 0.000 0.280 171 Q C -0.368 175.430 176.000 -0.336 0.000 1.033 171 Q CA -0.030 55.370 55.803 -0.672 0.000 0.903 171 Q CB 0.566 28.933 28.738 -0.617 0.000 1.195 171 Q HN 0.322 nan 8.270 nan 0.000 0.386 172 D N 1.777 121.977 120.400 -0.334 0.000 2.458 172 D HA -0.043 4.597 4.640 -0.000 0.000 0.243 172 D C 0.611 176.825 176.300 -0.143 0.000 1.146 172 D CA 0.287 54.176 54.000 -0.185 0.000 0.877 172 D CB 1.050 41.754 40.800 -0.160 0.000 1.176 172 D HN 0.675 nan 8.370 nan 0.000 0.461 173 S N 3.640 119.283 115.700 -0.095 0.000 2.436 173 S HA -0.074 4.396 4.470 -0.000 0.000 0.228 173 S C 1.537 176.099 174.600 -0.063 0.000 1.014 173 S CA 0.489 58.647 58.200 -0.071 0.000 0.950 173 S CB 0.283 63.454 63.200 -0.048 0.000 0.784 173 S HN 0.457 nan 8.310 nan 0.000 0.504 174 K N 1.517 121.880 120.400 -0.062 0.000 2.029 174 K HA -0.019 4.301 4.320 -0.000 0.000 0.205 174 K C 1.406 177.970 176.600 -0.059 0.000 1.042 174 K CA 1.479 57.735 56.287 -0.052 0.000 0.949 174 K CB -0.167 32.307 32.500 -0.043 0.000 0.740 174 K HN 0.537 nan 8.250 nan 0.000 0.442 175 D N -1.071 119.288 120.400 -0.069 0.000 2.369 175 D HA 0.062 4.702 4.640 -0.000 0.000 0.211 175 D C -0.082 176.158 176.300 -0.100 0.000 1.077 175 D CA -0.006 53.952 54.000 -0.069 0.000 0.842 175 D CB 0.577 41.349 40.800 -0.047 0.000 0.947 175 D HN -0.102 nan 8.370 nan 0.000 0.509 176 S N -0.770 114.851 115.700 -0.131 0.000 3.445 176 S HA -0.191 4.279 4.470 -0.000 0.000 0.319 176 S C 0.537 175.032 174.600 -0.174 0.000 1.209 176 S CA 1.134 59.228 58.200 -0.176 0.000 0.934 176 S CB -2.353 60.733 63.200 -0.189 0.000 0.999 176 S HN 0.861 nan 8.310 nan 0.000 0.582 177 T N -1.179 113.279 114.554 -0.160 0.000 2.912 177 T HA 0.737 5.087 4.350 -0.000 0.000 0.280 177 T C -0.320 174.188 174.700 -0.321 0.000 0.989 177 T CA -0.597 61.453 62.100 -0.083 0.000 0.995 177 T CB 1.007 69.853 68.868 -0.037 0.000 1.077 177 T HN 0.137 nan 8.240 nan 0.000 0.531 178 Y N -0.429 119.658 120.300 -0.356 0.000 2.528 178 Y HA 0.690 5.240 4.550 -0.000 0.000 0.335 178 Y C 0.645 176.165 175.900 -0.633 0.000 1.093 178 Y CA -0.882 56.926 58.100 -0.485 0.000 1.134 178 Y CB 2.410 40.531 38.460 -0.565 0.000 1.253 178 Y HN 0.792 nan 8.280 nan 0.000 0.478 179 S N 2.429 118.114 115.700 -0.025 0.000 2.627 179 S HA 0.836 5.306 4.470 -0.000 0.000 0.283 179 S C -1.117 173.724 174.600 0.402 0.000 1.127 179 S CA -0.942 57.397 58.200 0.232 0.000 0.863 179 S CB 1.901 65.180 63.200 0.131 0.000 1.121 179 S HN 0.642 nan 8.310 nan 0.000 0.479 180 M N 0.428 120.282 119.600 0.423 0.000 2.520 180 M HA 0.728 5.208 4.480 -0.000 0.000 0.280 180 M C -1.461 174.952 176.300 0.189 0.000 1.232 180 M CA -0.609 54.829 55.300 0.229 0.000 0.892 180 M CB 2.075 34.766 32.600 0.151 0.000 1.728 180 M HN 0.546 nan 8.290 nan 0.000 0.475 181 S N 1.396 117.150 115.700 0.089 0.000 2.500 181 S HA 0.767 5.237 4.470 -0.000 0.000 0.301 181 S C -1.007 173.581 174.600 -0.020 0.000 1.092 181 S CA -0.488 57.813 58.200 0.169 0.000 1.030 181 S CB 1.913 65.312 63.200 0.332 0.000 1.031 181 S HN 0.895 nan 8.310 nan 0.000 0.483 182 S N 2.063 117.783 115.700 0.034 0.000 2.502 182 S HA 0.738 5.208 4.470 -0.000 0.000 0.304 182 S C -1.032 173.696 174.600 0.214 0.000 1.097 182 S CA -0.394 57.875 58.200 0.115 0.000 1.045 182 S CB 1.175 64.508 63.200 0.222 0.000 1.019 182 S HN 0.842 nan 8.310 nan 0.000 0.481 183 T N 5.005 119.611 114.554 0.086 0.000 2.890 183 T HA 0.373 4.723 4.350 -0.000 0.000 0.295 183 T C -1.019 173.506 174.700 -0.292 0.000 0.993 183 T CA -0.411 61.646 62.100 -0.073 0.000 0.979 183 T CB 1.053 69.862 68.868 -0.100 0.000 0.967 183 T HN 0.549 nan 8.240 nan 0.000 0.441 184 L N 4.245 125.069 121.223 -0.665 0.000 2.260 184 L HA 0.522 4.862 4.340 -0.000 0.000 0.289 184 L C -0.201 176.396 176.870 -0.455 0.000 1.057 184 L CA 0.338 54.703 54.840 -0.792 0.000 0.811 184 L CB 0.575 41.751 42.059 -1.472 0.000 1.184 184 L HN 0.592 nan 8.230 nan 0.000 0.429 185 T N 6.567 120.946 114.554 -0.292 0.000 2.772 185 T HA 0.562 4.912 4.350 -0.000 0.000 0.288 185 T C 0.019 174.633 174.700 -0.145 0.000 0.994 185 T CA -0.332 61.648 62.100 -0.199 0.000 0.951 185 T CB 0.613 69.396 68.868 -0.142 0.000 0.933 185 T HN 0.416 nan 8.240 nan 0.000 0.447 186 L N 1.995 123.142 121.223 -0.127 0.000 2.267 186 L HA 0.695 5.035 4.340 -0.000 0.000 0.264 186 L C 0.927 177.779 176.870 -0.030 0.000 1.021 186 L CA -1.274 53.536 54.840 -0.051 0.000 0.861 186 L CB 1.514 43.580 42.059 0.011 0.000 1.443 186 L HN 0.598 nan 8.230 nan 0.000 0.475 187 T N -3.370 111.195 114.554 0.019 0.000 2.909 187 T HA 0.198 4.548 4.350 -0.000 0.000 0.286 187 T C 0.682 175.424 174.700 0.070 0.000 1.002 187 T CA -0.709 61.407 62.100 0.027 0.000 1.074 187 T CB 1.738 70.627 68.868 0.035 0.000 0.984 187 T HN 0.645 nan 8.240 nan 0.000 0.495 188 K N 1.174 121.607 120.400 0.055 0.000 2.044 188 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 188 K C 1.408 178.102 176.600 0.157 0.000 1.049 188 K CA 2.080 58.432 56.287 0.108 0.000 0.927 188 K CB -0.301 32.239 32.500 0.068 0.000 0.713 188 K HN 0.681 nan 8.250 nan 0.000 0.443 189 D N 0.712 121.172 120.400 0.099 0.000 2.106 189 D HA -0.198 4.442 4.640 -0.000 0.000 0.191 189 D C 1.859 178.222 176.300 0.105 0.000 0.997 189 D CA 1.413 55.462 54.000 0.083 0.000 0.834 189 D CB -0.200 40.631 40.800 0.052 0.000 0.956 189 D HN 0.413 nan 8.370 nan 0.000 0.448 190 E N -0.510 119.767 120.200 0.128 0.000 2.085 190 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 190 E C 2.091 178.850 176.600 0.265 0.000 0.994 190 E CA 0.661 57.163 56.400 0.170 0.000 0.801 190 E CB -0.183 29.611 29.700 0.156 0.000 0.743 190 E HN 0.338 nan 8.360 nan 0.000 0.453 191 Y N 1.701 122.085 120.300 0.141 0.000 2.224 191 Y HA -0.182 4.368 4.550 -0.000 0.000 0.289 191 Y C 1.606 177.643 175.900 0.228 0.000 1.146 191 Y CA 1.630 59.845 58.100 0.193 0.000 1.182 191 Y CB 0.070 38.561 38.460 0.051 0.000 0.983 191 Y HN -0.016 nan 8.280 nan 0.000 0.524 192 E N -0.401 119.835 120.200 0.060 0.000 2.482 192 E HA -0.058 4.292 4.350 -0.000 0.000 0.196 192 E C 1.818 178.371 176.600 -0.079 0.000 1.047 192 E CA 0.086 56.454 56.400 -0.052 0.000 0.869 192 E CB 0.016 29.734 29.700 0.029 0.000 0.836 192 E HN 0.441 nan 8.360 nan 0.000 0.520 193 R N 0.065 120.525 120.500 -0.066 0.000 2.313 193 R HA 0.072 4.412 4.340 -0.000 0.000 0.199 193 R C 0.237 176.195 176.300 -0.571 0.000 0.958 193 R CA 0.442 56.389 56.100 -0.255 0.000 1.047 193 R CB 0.270 30.428 30.300 -0.237 0.000 0.955 193 R HN 0.155 nan 8.270 nan 0.000 0.481 194 H N -2.339 116.665 119.070 -0.111 0.000 2.946 194 H HA 0.119 4.675 4.556 -0.000 0.000 0.365 194 H C -0.189 175.003 175.328 -0.226 0.000 1.197 194 H CA -0.692 55.239 56.048 -0.194 0.000 1.131 194 H CB 1.955 31.540 29.762 -0.295 0.000 1.849 194 H HN -0.139 nan 8.280 nan 0.000 0.555 195 N N 0.303 118.923 118.700 -0.132 0.000 2.607 195 N HA -0.083 4.657 4.740 -0.000 0.000 0.207 195 N C -0.023 175.367 175.510 -0.201 0.000 1.040 195 N CA 0.502 53.476 53.050 -0.126 0.000 0.947 195 N CB 0.445 38.881 38.487 -0.086 0.000 1.293 195 N HN 0.467 nan 8.380 nan 0.000 0.446 196 S N -0.607 114.911 115.700 -0.304 0.000 2.508 196 S HA 0.407 4.877 4.470 -0.000 0.000 0.284 196 S C -1.200 173.059 174.600 -0.569 0.000 1.192 196 S CA -0.626 57.379 58.200 -0.325 0.000 1.070 196 S CB 0.547 63.630 63.200 -0.196 0.000 1.004 196 S HN 0.233 nan 8.310 nan 0.000 0.493 197 Y N 1.057 121.087 120.300 -0.450 0.000 2.350 197 Y HA 0.501 5.051 4.550 -0.000 0.000 0.338 197 Y C 0.459 176.262 175.900 -0.163 0.000 0.961 197 Y CA -0.615 57.300 58.100 -0.308 0.000 1.100 197 Y CB 2.514 40.724 38.460 -0.418 0.000 1.179 197 Y HN 0.702 nan 8.280 nan 0.000 0.454 198 T N 2.338 116.949 114.554 0.095 0.000 2.863 198 T HA 0.347 4.697 4.350 -0.000 0.000 0.285 198 T C -1.268 173.349 174.700 -0.138 0.000 1.009 198 T CA -0.552 61.546 62.100 -0.003 0.000 0.989 198 T CB 1.260 70.098 68.868 -0.051 0.000 1.004 198 T HN 0.721 nan 8.240 nan 0.000 0.455 199 c N 3.523 121.941 118.600 -0.304 0.000 2.293 199 c HA 0.580 5.150 4.570 -0.000 0.000 0.323 199 c C -0.085 173.769 174.090 -0.394 0.000 1.240 199 c CA -0.479 55.454 56.329 -0.661 0.000 1.497 199 c CB -0.712 41.416 42.510 -0.636 0.000 2.171 199 c HN 0.985 nan 8.230 nan 0.000 0.465 200 E N 3.503 123.474 120.200 -0.381 0.000 2.176 200 E HA 0.683 5.033 4.350 -0.000 0.000 0.267 200 E C -0.874 175.610 176.600 -0.194 0.000 0.893 200 E CA -0.257 56.012 56.400 -0.219 0.000 0.761 200 E CB 1.635 31.244 29.700 -0.152 0.000 1.133 200 E HN 0.857 nan 8.360 nan 0.000 0.409 201 A N 3.185 125.916 122.820 -0.147 0.000 2.332 201 A HA 0.456 4.776 4.320 -0.000 0.000 0.300 201 A C -0.433 177.109 177.584 -0.071 0.000 1.153 201 A CA -0.755 51.205 52.037 -0.128 0.000 0.764 201 A CB 1.057 19.954 19.000 -0.171 0.000 1.174 201 A HN 0.569 nan 8.150 nan 0.000 0.467 202 T N 0.598 115.127 114.554 -0.042 0.000 2.837 202 T HA 0.707 5.057 4.350 -0.000 0.000 0.285 202 T C -0.453 174.277 174.700 0.051 0.000 0.984 202 T CA -0.417 61.680 62.100 -0.004 0.000 1.049 202 T CB 1.013 69.874 68.868 -0.011 0.000 0.947 202 T HN 0.789 nan 8.240 nan 0.000 0.472 203 H N 1.447 120.477 119.070 -0.068 0.000 3.094 203 H HA 0.218 4.774 4.556 -0.000 0.000 0.346 203 H C 0.517 175.829 175.328 -0.025 0.000 1.238 203 H CA -0.665 55.345 56.048 -0.064 0.000 1.209 203 H CB 2.109 31.807 29.762 -0.106 0.000 1.911 203 H HN 0.793 nan 8.280 nan 0.000 0.540 204 K N 1.088 121.148 120.400 -0.567 0.000 2.360 204 K HA -0.095 4.225 4.320 -0.000 0.000 0.201 204 K C 0.966 177.473 176.600 -0.155 0.000 1.046 204 K CA 2.026 58.130 56.287 -0.306 0.000 0.940 204 K CB -0.089 32.231 32.500 -0.301 0.000 0.748 204 K HN 0.464 nan 8.250 nan 0.000 0.465 205 T N -2.227 112.286 114.554 -0.068 0.000 3.215 205 T HA 0.077 4.427 4.350 -0.000 0.000 0.254 205 T C 0.255 175.004 174.700 0.080 0.000 1.149 205 T CA -0.083 62.077 62.100 0.100 0.000 1.042 205 T CB -0.002 69.028 68.868 0.270 0.000 0.966 205 T HN 0.136 nan 8.240 nan 0.000 0.534 206 S N -0.340 115.386 115.700 0.044 0.000 2.556 206 S HA 0.421 4.891 4.470 -0.000 0.000 0.280 206 S C 0.907 175.513 174.600 0.010 0.000 1.141 206 S CA -0.068 58.151 58.200 0.032 0.000 0.883 206 S CB 1.338 64.564 63.200 0.044 0.000 1.103 206 S HN 0.410 nan 8.310 nan 0.000 0.453 207 T N 0.702 115.259 114.554 0.005 0.000 2.896 207 T HA 0.136 4.486 4.350 -0.000 0.000 0.263 207 T C 0.701 175.400 174.700 -0.003 0.000 1.050 207 T CA 0.594 62.693 62.100 -0.002 0.000 1.140 207 T CB -0.291 68.576 68.868 -0.002 0.000 0.877 207 T HN 0.430 nan 8.240 nan 0.000 0.457 208 S N 3.608 119.308 115.700 0.000 0.000 2.416 208 S HA 0.433 4.903 4.470 -0.000 0.000 0.287 208 S C -2.540 172.056 174.600 -0.006 0.000 1.139 208 S CA -1.067 57.131 58.200 -0.004 0.000 1.058 208 S CB 0.760 63.958 63.200 -0.003 0.000 0.967 208 S HN 0.284 nan 8.310 nan 0.000 0.495 209 P HA -0.002 nan 4.420 nan 0.000 0.261 209 P C -0.371 176.910 177.300 -0.032 0.000 1.165 209 P CA 0.296 63.382 63.100 -0.025 0.000 0.759 209 P CB 0.095 31.775 31.700 -0.034 0.000 0.772 210 I N 2.790 123.337 120.570 -0.039 0.000 2.496 210 I HA 0.171 4.341 4.170 -0.000 0.000 0.285 210 I C 0.255 176.330 176.117 -0.071 0.000 1.080 210 I CA -0.163 61.108 61.300 -0.047 0.000 1.404 210 I CB 0.481 38.450 38.000 -0.051 0.000 1.403 210 I HN 0.006 nan 8.210 nan 0.000 0.539 211 V N 6.671 126.549 119.914 -0.061 0.000 2.638 211 V HA 0.435 4.555 4.120 -0.000 0.000 0.306 211 V C -0.270 175.789 176.094 -0.059 0.000 1.052 211 V CA -0.825 61.432 62.300 -0.073 0.000 0.885 211 V CB 2.182 33.971 31.823 -0.058 0.000 0.999 211 V HN 0.601 nan 8.190 nan 0.000 0.424 212 K N 2.632 122.989 120.400 -0.072 0.000 2.507 212 K HA 0.730 5.050 4.320 -0.000 0.000 0.252 212 K C -0.852 175.755 176.600 0.012 0.000 0.943 212 K CA -0.302 55.963 56.287 -0.036 0.000 0.808 212 K CB 2.274 34.740 32.500 -0.056 0.000 1.142 212 K HN 0.667 nan 8.250 nan 0.000 0.426 213 S N 1.714 117.452 115.700 0.062 0.000 2.709 213 S HA 0.854 5.324 4.470 -0.000 0.000 0.302 213 S C -1.337 173.421 174.600 0.264 0.000 1.127 213 S CA -0.696 57.572 58.200 0.114 0.000 0.905 213 S CB 1.105 64.319 63.200 0.023 0.000 1.151 213 S HN 0.502 nan 8.310 nan 0.000 0.510 214 F N -0.408 119.594 119.950 0.088 0.000 2.719 214 F HA 0.607 5.134 4.527 -0.000 0.000 0.309 214 F C -1.459 174.423 175.800 0.137 0.000 1.138 214 F CA -1.073 56.982 58.000 0.092 0.000 0.943 214 F CB 0.873 39.925 39.000 0.086 0.000 1.304 214 F HN 0.319 nan 8.300 nan 0.000 0.445 215 N N 2.122 120.930 118.700 0.179 0.000 2.399 215 N HA 0.293 5.033 4.740 -0.000 0.000 0.295 215 N C 0.513 176.155 175.510 0.220 0.000 1.048 215 N CA -0.718 52.379 53.050 0.079 0.000 0.886 215 N CB 2.462 40.983 38.487 0.056 0.000 1.185 215 N HN 0.887 nan 8.380 nan 0.000 0.487 216 R N 1.621 122.212 120.500 0.150 0.000 2.120 216 R HA -0.005 4.335 4.340 -0.000 0.000 0.234 216 R C -0.325 176.072 176.300 0.162 0.000 1.123 216 R CA 1.131 57.357 56.100 0.210 0.000 0.975 216 R CB 0.170 30.470 30.300 -0.001 0.000 0.866 216 R HN 0.393 nan 8.270 nan 0.000 0.446 217 N N 1.601 120.359 118.700 0.097 0.000 3.131 217 N HA 0.134 4.874 4.740 -0.000 0.000 0.312 217 N C -1.266 174.290 175.510 0.076 0.000 1.433 217 N CA 0.166 53.260 53.050 0.073 0.000 1.141 217 N CB 0.817 39.324 38.487 0.034 0.000 1.431 217 N HN 0.336 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 29.755 29.700 0.092 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440