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 3b8i_1_A DATA FIRST_RESID 3 DATA SEQUENCE RASHHELRAM FRALLDSSRC YHTASVFDPM SARIAADLGF ECGILGGSVA DATA SEQUENCE SLQVLAAPDF ALITLSEFVE QATRIGRVAR LPVIADADHG YGNALNVMRT DATA SEQUENCE VVELERAGIA ALTIEDTLLP AQFGRKSTDL ICVEEGVGKI RAALEARVDP DATA SEQUENCE ALTIIARTNA ELIDVDAVIQ RTLAYQEAGA DGICLVGVRD FAHLEAIAEH DATA SEQUENCE LHIPLMLVTY GNPQLRDDAR LARLGVRVVV NGHAAYFAAI KATYDCLREE DATA SEQUENCE RGAVASDLTA SELSKKYTFP EEYQAWARDY MEVK 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.296 176.300 -0.006 0.000 0.893 3 R CA 0.000 56.096 56.100 -0.008 0.000 0.921 3 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 4 A N 3.029 125.850 122.820 0.001 0.000 2.484 4 A HA 0.329 4.649 4.320 0.000 0.000 0.268 4 A C 0.645 178.234 177.584 0.008 0.000 1.114 4 A CA 0.537 52.580 52.037 0.009 0.000 0.780 4 A CB -0.032 18.978 19.000 0.016 0.000 1.061 4 A HN 0.433 nan 8.150 nan 0.000 0.505 5 S N 2.320 118.023 115.700 0.006 0.000 2.596 5 S HA 0.099 4.569 4.470 0.000 0.000 0.260 5 S C 0.928 175.574 174.600 0.077 0.000 1.336 5 S CA 0.388 58.579 58.200 -0.015 0.000 0.993 5 S CB -0.071 63.133 63.200 0.006 0.000 0.923 5 S HN 0.738 nan 8.310 nan 0.000 0.567 6 H N -0.439 118.649 119.070 0.031 0.000 2.387 6 H HA -0.147 4.409 4.556 0.000 0.000 0.299 6 H C 2.128 177.484 175.328 0.048 0.000 1.099 6 H CA 2.046 58.108 56.048 0.023 0.000 1.315 6 H CB -0.229 29.545 29.762 0.018 0.000 1.380 6 H HN 0.888 nan 8.280 nan 0.000 0.513 7 H N 0.968 120.110 119.070 0.120 0.000 2.321 7 H HA -0.097 4.459 4.556 0.000 0.000 0.300 7 H C 2.000 177.359 175.328 0.052 0.000 1.087 7 H CA 1.796 57.884 56.048 0.066 0.000 1.319 7 H CB 0.106 29.893 29.762 0.041 0.000 1.379 7 H HN 0.356 nan 8.280 nan 0.000 0.501 8 E N 0.020 120.217 120.200 -0.005 0.000 2.118 8 E HA -0.161 4.189 4.350 0.000 0.000 0.195 8 E C 2.327 178.899 176.600 -0.045 0.000 0.992 8 E CA 1.206 57.575 56.400 -0.051 0.000 0.804 8 E CB -0.087 29.621 29.700 0.013 0.000 0.741 8 E HN 0.477 nan 8.360 nan 0.000 0.458 9 L N 0.282 121.505 121.223 0.001 0.000 2.131 9 L HA -0.180 4.160 4.340 0.000 0.000 0.210 9 L C 2.441 179.315 176.870 0.007 0.000 1.092 9 L CA 1.107 55.954 54.840 0.012 0.000 0.759 9 L CB -0.244 41.832 42.059 0.030 0.000 0.903 9 L HN 0.053 nan 8.230 nan 0.000 0.435 10 R N -0.316 120.161 120.500 -0.037 0.000 2.093 10 R HA -0.025 4.316 4.340 0.000 0.000 0.224 10 R C 2.480 178.777 176.300 -0.005 0.000 1.101 10 R CA 1.066 57.158 56.100 -0.013 0.000 0.979 10 R CB -0.372 29.902 30.300 -0.044 0.000 0.877 10 R HN 0.301 nan 8.270 nan 0.000 0.441 11 A N 0.859 123.609 122.820 -0.117 0.000 1.933 11 A HA -0.179 4.141 4.320 0.000 0.000 0.218 11 A C 2.107 179.672 177.584 -0.032 0.000 1.175 11 A CA 1.351 53.334 52.037 -0.090 0.000 0.628 11 A CB -0.379 18.537 19.000 -0.141 0.000 0.814 11 A HN 0.189 nan 8.150 nan 0.000 0.444 12 M N -2.302 117.291 119.600 -0.012 0.000 2.117 12 M HA -0.058 4.422 4.480 0.000 0.000 0.262 12 M C 2.059 178.364 176.300 0.008 0.000 1.065 12 M CA 1.595 56.891 55.300 -0.007 0.000 1.114 12 M CB -0.395 32.208 32.600 0.005 0.000 1.361 12 M HN 0.492 nan 8.290 nan 0.000 0.408 13 F N 1.105 121.002 119.950 -0.087 0.000 2.069 13 F HA -0.266 4.261 4.527 0.000 0.000 0.298 13 F C 2.598 178.357 175.800 -0.069 0.000 1.113 13 F CA 1.932 59.882 58.000 -0.083 0.000 1.214 13 F CB -0.427 38.536 39.000 -0.060 0.000 0.978 13 F HN -0.008 nan 8.300 nan 0.000 0.474 14 R N 1.164 121.668 120.500 0.006 0.000 2.103 14 R HA -0.165 4.175 4.340 0.000 0.000 0.242 14 R C 2.072 178.297 176.300 -0.124 0.000 1.142 14 R CA 1.880 57.939 56.100 -0.069 0.000 0.960 14 R CB -1.394 28.908 30.300 0.004 0.000 0.858 14 R HN 0.323 nan 8.270 nan 0.000 0.439 15 A N 0.526 123.283 122.820 -0.105 0.000 1.933 15 A HA -0.050 4.270 4.320 0.000 0.000 0.218 15 A C 2.331 179.831 177.584 -0.141 0.000 1.175 15 A CA 1.447 53.427 52.037 -0.096 0.000 0.628 15 A CB -0.547 18.412 19.000 -0.070 0.000 0.814 15 A HN 0.364 nan 8.150 nan 0.000 0.444 16 L N -0.533 120.529 121.223 -0.267 0.000 1.990 16 L HA -0.243 4.097 4.340 0.000 0.000 0.213 16 L C 2.581 179.354 176.870 -0.163 0.000 1.072 16 L CA 1.454 56.079 54.840 -0.359 0.000 0.755 16 L CB -0.765 40.890 42.059 -0.674 0.000 0.889 16 L HN 0.383 nan 8.230 nan 0.000 0.432 17 L N -0.432 120.614 121.223 -0.295 0.000 2.079 17 L HA -0.242 4.098 4.340 0.000 0.000 0.210 17 L C 1.949 178.777 176.870 -0.070 0.000 1.081 17 L CA 1.160 55.884 54.840 -0.194 0.000 0.752 17 L CB -0.646 41.269 42.059 -0.239 0.000 0.896 17 L HN 0.333 nan 8.230 nan 0.000 0.433 18 D N -0.423 119.941 120.400 -0.060 0.000 2.347 18 D HA -0.016 4.624 4.640 0.000 0.000 0.213 18 D C 1.415 177.718 176.300 0.006 0.000 0.985 18 D CA 0.428 54.417 54.000 -0.019 0.000 0.879 18 D CB 0.093 40.882 40.800 -0.020 0.000 0.919 18 D HN 0.339 nan 8.370 nan 0.000 0.526 19 S N -0.188 115.529 115.700 0.029 0.000 2.652 19 S HA 0.195 4.665 4.470 0.000 0.000 0.267 19 S C 1.137 175.766 174.600 0.048 0.000 1.201 19 S CA -0.218 58.018 58.200 0.060 0.000 0.996 19 S CB 1.265 64.547 63.200 0.137 0.000 1.054 19 S HN 0.046 nan 8.310 nan 0.000 0.561 20 S N -1.014 114.705 115.700 0.032 0.000 2.575 20 S HA 0.377 4.847 4.470 0.000 0.000 0.237 20 S C 0.230 174.804 174.600 -0.043 0.000 0.975 20 S CA -0.856 57.343 58.200 -0.001 0.000 0.960 20 S CB -0.313 62.885 63.200 -0.003 0.000 0.822 20 S HN 0.637 nan 8.310 nan 0.000 0.472 21 R N -0.235 120.216 120.500 -0.081 0.000 2.832 21 R HA 0.613 4.953 4.340 0.000 0.000 0.271 21 R C -1.074 174.965 176.300 -0.434 0.000 0.996 21 R CA -0.729 55.199 56.100 -0.287 0.000 0.977 21 R CB 1.484 31.523 30.300 -0.435 0.000 1.168 21 R HN 0.318 nan 8.270 nan 0.000 0.482 22 C N 2.115 121.132 119.300 -0.472 0.000 2.350 22 C HA 0.586 5.046 4.460 0.000 0.000 0.348 22 C C -0.992 173.653 174.990 -0.575 0.000 1.260 22 C CA -0.416 58.390 59.018 -0.353 0.000 1.966 22 C CB -0.502 27.135 27.740 -0.171 0.000 2.380 22 C HN 0.657 nan 8.230 nan 0.000 0.535 23 Y N 3.531 123.815 120.300 -0.028 0.000 2.485 23 Y HA 0.474 5.024 4.550 0.000 0.000 0.345 23 Y C 0.611 176.516 175.900 0.008 0.000 0.998 23 Y CA -0.634 57.495 58.100 0.048 0.000 1.059 23 Y CB 1.038 39.528 38.460 0.049 0.000 1.234 23 Y HN 0.602 nan 8.280 nan 0.000 0.461 24 H N 1.349 120.566 119.070 0.245 0.000 2.488 24 H HA 0.226 4.782 4.556 0.000 0.000 0.322 24 H C -0.180 175.326 175.328 0.297 0.000 1.078 24 H CA -0.597 55.578 56.048 0.211 0.000 1.260 24 H CB 1.561 31.433 29.762 0.183 0.000 1.425 24 H HN 0.743 nan 8.280 nan 0.000 0.471 25 T N 0.588 115.279 114.554 0.229 0.000 2.926 25 T HA 0.371 4.721 4.350 0.000 0.000 0.307 25 T C 0.674 175.375 174.700 0.002 0.000 1.059 25 T CA -0.952 61.231 62.100 0.138 0.000 1.122 25 T CB 0.993 69.885 68.868 0.040 0.000 0.972 25 T HN 0.593 nan 8.240 nan 0.000 0.545 26 A N 2.390 125.013 122.820 -0.329 0.000 2.327 26 A HA 0.545 4.865 4.320 0.000 0.000 0.283 26 A C 0.723 178.134 177.584 -0.287 0.000 1.127 26 A CA -0.688 50.905 52.037 -0.739 0.000 0.810 26 A CB 0.402 18.597 19.000 -1.342 0.000 1.066 26 A HN 0.912 nan 8.150 nan 0.000 0.492 27 S N 1.029 116.628 115.700 -0.169 0.000 2.443 27 S HA 0.370 4.840 4.470 0.000 0.000 0.284 27 S C -0.444 174.174 174.600 0.031 0.000 1.206 27 S CA -0.174 58.069 58.200 0.070 0.000 1.074 27 S CB -0.504 62.837 63.200 0.236 0.000 0.963 27 S HN 0.627 nan 8.310 nan 0.000 0.501 28 V N 8.046 127.956 119.914 -0.007 0.000 2.409 28 V HA 0.411 4.531 4.120 0.000 0.000 0.290 28 V C -0.214 175.794 176.094 -0.143 0.000 1.017 28 V CA -0.558 61.612 62.300 -0.216 0.000 0.841 28 V CB 0.962 32.674 31.823 -0.184 0.000 1.003 28 V HN 0.949 nan 8.190 nan 0.000 0.426 29 F N 1.352 121.272 119.950 -0.049 0.000 2.817 29 F HA 0.609 5.137 4.527 0.000 0.000 0.333 29 F C 0.143 175.896 175.800 -0.077 0.000 1.085 29 F CA -0.671 57.278 58.000 -0.085 0.000 1.170 29 F CB 0.352 39.276 39.000 -0.128 0.000 1.066 29 F HN 0.495 nan 8.300 nan 0.000 0.564 30 D N -1.351 118.869 120.400 -0.300 0.000 2.692 30 D HA 0.270 4.910 4.640 0.000 0.000 0.290 30 D C -2.744 173.441 176.300 -0.192 0.000 1.281 30 D CA -1.936 51.986 54.000 -0.130 0.000 0.804 30 D CB 0.935 41.766 40.800 0.052 0.000 1.331 30 D HN -0.282 nan 8.370 nan 0.000 0.432 31 P HA -0.120 nan 4.420 nan 0.000 0.216 31 P C 1.656 178.894 177.300 -0.105 0.000 1.150 31 P CA 1.384 64.426 63.100 -0.096 0.000 0.837 31 P CB 0.012 31.681 31.700 -0.053 0.000 0.786 32 M N 0.090 119.634 119.600 -0.094 0.000 2.117 32 M HA -0.110 4.370 4.480 0.000 0.000 0.262 32 M C 2.220 178.436 176.300 -0.140 0.000 1.065 32 M CA 2.299 57.551 55.300 -0.080 0.000 1.114 32 M CB -1.930 30.652 32.600 -0.031 0.000 1.361 32 M HN 0.068 nan 8.290 nan 0.000 0.408 33 S N 0.483 116.011 115.700 -0.287 0.000 2.402 33 S HA -0.006 4.464 4.470 0.000 0.000 0.229 33 S C 2.120 176.552 174.600 -0.280 0.000 1.021 33 S CA 1.066 59.026 58.200 -0.401 0.000 0.974 33 S CB -0.677 61.913 63.200 -1.017 0.000 0.800 33 S HN 0.434 nan 8.310 nan 0.000 0.484 34 A N 2.476 125.152 122.820 -0.241 0.000 1.898 34 A HA 0.021 4.341 4.320 0.000 0.000 0.216 34 A C 2.405 179.938 177.584 -0.086 0.000 1.181 34 A CA 1.100 53.045 52.037 -0.153 0.000 0.620 34 A CB -0.551 18.371 19.000 -0.130 0.000 0.819 34 A HN 0.516 nan 8.150 nan 0.000 0.442 35 R N -0.621 119.835 120.500 -0.074 0.000 2.081 35 R HA -0.057 4.283 4.340 0.000 0.000 0.235 35 R C 1.989 178.280 176.300 -0.015 0.000 1.131 35 R CA 1.547 57.627 56.100 -0.034 0.000 0.960 35 R CB -0.505 29.778 30.300 -0.029 0.000 0.856 35 R HN 0.572 nan 8.270 nan 0.000 0.436 36 I N 0.577 121.129 120.570 -0.030 0.000 2.142 36 I HA -0.274 3.896 4.170 0.000 0.000 0.240 36 I C 2.655 178.801 176.117 0.048 0.000 1.078 36 I CA 1.362 62.665 61.300 0.005 0.000 1.343 36 I CB -0.426 37.568 38.000 -0.010 0.000 1.046 36 I HN 0.172 nan 8.210 nan 0.000 0.405 37 A N 0.680 123.504 122.820 0.006 0.000 1.908 37 A HA -0.211 4.110 4.320 0.000 0.000 0.218 37 A C 2.527 180.222 177.584 0.185 0.000 1.181 37 A CA 2.045 54.128 52.037 0.077 0.000 0.627 37 A CB -0.952 17.976 19.000 -0.119 0.000 0.818 37 A HN 0.451 nan 8.150 nan 0.000 0.445 38 A N -0.086 122.786 122.820 0.086 0.000 1.877 38 A HA -0.215 4.105 4.320 0.000 0.000 0.216 38 A C 1.885 179.515 177.584 0.076 0.000 1.186 38 A CA 2.216 54.300 52.037 0.079 0.000 0.620 38 A CB -0.789 18.232 19.000 0.036 0.000 0.822 38 A HN 0.521 nan 8.150 nan 0.000 0.443 39 D N -0.043 120.395 120.400 0.062 0.000 2.133 39 D HA -0.137 4.503 4.640 0.000 0.000 0.195 39 D C 1.642 177.981 176.300 0.065 0.000 0.997 39 D CA 1.251 55.282 54.000 0.052 0.000 0.840 39 D CB -0.281 40.544 40.800 0.042 0.000 0.947 39 D HN 0.415 nan 8.370 nan 0.000 0.452 40 L N -1.068 120.223 121.223 0.113 0.000 2.551 40 L HA 0.139 4.480 4.340 0.000 0.000 0.228 40 L C 1.760 178.650 176.870 0.034 0.000 1.153 40 L CA 0.650 55.553 54.840 0.107 0.000 0.851 40 L CB -0.207 41.990 42.059 0.230 0.000 0.959 40 L HN 0.352 nan 8.230 nan 0.000 0.451 41 G N -0.873 107.967 108.800 0.068 0.000 2.141 41 G HA2 -0.300 3.660 3.960 0.000 0.000 0.242 41 G HA3 -0.300 3.660 3.960 0.000 0.000 0.242 41 G C 0.211 175.122 174.900 0.018 0.000 0.982 41 G CA -0.549 44.562 45.100 0.019 0.000 0.662 41 G HN 0.146 nan 8.290 nan 0.000 0.527 42 F N 1.073 121.042 119.950 0.032 0.000 2.629 42 F HA 0.312 4.839 4.527 0.000 0.000 0.377 42 F C 1.743 177.563 175.800 0.032 0.000 1.101 42 F CA 0.927 58.955 58.000 0.046 0.000 1.301 42 F CB 0.651 39.679 39.000 0.046 0.000 1.062 42 F HN 0.141 nan 8.300 nan 0.000 0.583 43 E N 1.298 121.621 120.200 0.206 0.000 2.158 43 E HA 0.011 4.362 4.350 0.000 0.000 0.191 43 E C 0.039 176.695 176.600 0.093 0.000 0.982 43 E CA 0.906 57.341 56.400 0.059 0.000 0.823 43 E CB 0.093 29.717 29.700 -0.128 0.000 0.766 43 E HN 0.577 nan 8.360 nan 0.000 0.468 44 C N -2.958 116.454 119.300 0.186 0.000 3.311 44 C HA 0.904 5.364 4.460 0.000 0.000 0.325 44 C C 0.293 175.353 174.990 0.117 0.000 1.352 44 C CA -0.722 58.396 59.018 0.166 0.000 1.308 44 C CB 1.217 29.122 27.740 0.275 0.000 1.619 44 C HN 0.231 nan 8.230 nan 0.000 0.469 45 G N -0.322 108.496 108.800 0.030 0.000 2.714 45 G HA2 0.817 4.777 3.960 0.000 0.000 0.292 45 G HA3 0.817 4.777 3.960 0.000 0.000 0.292 45 G C -1.897 172.988 174.900 -0.026 0.000 1.308 45 G CA -0.728 44.349 45.100 -0.039 0.000 0.964 45 G HN 1.397 nan 8.290 nan 0.000 0.484 46 I N -0.067 120.498 120.570 -0.008 0.000 2.534 46 I HA 0.501 4.671 4.170 0.000 0.000 0.288 46 I C -1.475 174.706 176.117 0.106 0.000 1.077 46 I CA -0.967 60.362 61.300 0.048 0.000 1.051 46 I CB 2.074 40.122 38.000 0.079 0.000 1.234 46 I HN 0.416 nan 8.210 nan 0.000 0.425 47 L N 8.485 129.759 121.223 0.085 0.000 2.259 47 L HA 0.765 5.105 4.340 0.000 0.000 0.288 47 L C 0.160 177.146 176.870 0.193 0.000 1.051 47 L CA 0.183 55.086 54.840 0.105 0.000 0.824 47 L CB 0.604 42.657 42.059 -0.009 0.000 1.206 47 L HN 0.670 nan 8.230 nan 0.000 0.429 48 G N 2.922 111.765 108.800 0.071 0.000 2.395 48 G HA2 0.418 4.378 3.960 0.000 0.000 0.283 48 G HA3 0.418 4.378 3.960 0.000 0.000 0.283 48 G C 0.768 175.672 174.900 0.006 0.000 1.178 48 G CA -0.123 44.939 45.100 -0.063 0.000 0.837 48 G HN 0.904 nan 8.290 nan 0.000 0.518 49 G N 0.764 109.549 108.800 -0.025 0.000 2.422 49 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 49 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 49 G C 2.185 177.032 174.900 -0.089 0.000 1.146 49 G CA 1.739 46.775 45.100 -0.108 0.000 0.769 49 G HN 0.967 nan 8.290 nan 0.000 0.547 50 S N 0.353 115.972 115.700 -0.135 0.000 2.370 50 S HA -0.138 4.332 4.470 0.000 0.000 0.226 50 S C 2.274 176.744 174.600 -0.216 0.000 1.033 50 S CA 1.676 59.786 58.200 -0.150 0.000 1.011 50 S CB -0.579 62.555 63.200 -0.111 0.000 0.852 50 S HN 0.111 nan 8.310 nan 0.000 0.457 51 V N 2.530 122.234 119.914 -0.350 0.000 2.453 51 V HA -0.005 4.115 4.120 0.000 0.000 0.247 51 V C 3.174 179.034 176.094 -0.389 0.000 1.048 51 V CA 1.364 63.349 62.300 -0.524 0.000 1.049 51 V CB -1.542 29.882 31.823 -0.665 0.000 0.672 51 V HN 0.678 nan 8.190 nan 0.000 0.457 52 A N -0.496 122.246 122.820 -0.131 0.000 1.917 52 A HA -0.281 4.039 4.320 0.000 0.000 0.219 52 A C 2.562 180.133 177.584 -0.023 0.000 1.182 52 A CA 2.445 54.488 52.037 0.009 0.000 0.633 52 A CB -0.848 18.348 19.000 0.326 0.000 0.819 52 A HN 0.476 nan 8.150 nan 0.000 0.448 53 S N -0.656 115.017 115.700 -0.044 0.000 2.368 53 S HA -0.081 4.389 4.470 0.000 0.000 0.225 53 S C 1.928 176.489 174.600 -0.065 0.000 1.030 53 S CA 1.324 59.496 58.200 -0.047 0.000 0.999 53 S CB -0.506 62.642 63.200 -0.086 0.000 0.844 53 S HN 0.494 nan 8.310 nan 0.000 0.459 54 L N 0.924 122.082 121.223 -0.108 0.000 2.012 54 L HA -0.163 4.177 4.340 0.000 0.000 0.210 54 L C 2.950 179.815 176.870 -0.008 0.000 1.073 54 L CA 1.586 56.402 54.840 -0.039 0.000 0.748 54 L CB -0.691 41.358 42.059 -0.017 0.000 0.891 54 L HN 0.406 nan 8.230 nan 0.000 0.431 55 Q N -0.597 119.137 119.800 -0.110 0.000 2.079 55 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 55 Q C 2.325 178.338 176.000 0.022 0.000 0.974 55 Q CA 1.462 57.256 55.803 -0.015 0.000 0.840 55 Q CB 0.005 28.701 28.738 -0.070 0.000 0.898 55 Q HN 0.384 nan 8.270 nan 0.000 0.430 56 V N 0.241 120.161 119.914 0.010 0.000 2.535 56 V HA -0.126 3.994 4.120 0.000 0.000 0.246 56 V C 1.781 177.897 176.094 0.036 0.000 1.045 56 V CA 1.291 63.608 62.300 0.029 0.000 1.058 56 V CB -0.009 31.837 31.823 0.039 0.000 0.689 56 V HN 0.291 nan 8.190 nan 0.000 0.461 57 L N -0.708 120.535 121.223 0.033 0.000 2.878 57 L HA 0.515 4.856 4.340 0.000 0.000 0.253 57 L C 1.205 178.100 176.870 0.042 0.000 1.135 57 L CA 0.455 55.325 54.840 0.050 0.000 0.943 57 L CB 0.072 42.172 42.059 0.068 0.000 1.307 57 L HN 0.229 nan 8.230 nan 0.000 0.545 58 A N 1.331 124.166 122.820 0.025 0.000 2.640 58 A HA -0.042 4.278 4.320 0.000 0.000 0.300 58 A C 0.453 178.045 177.584 0.013 0.000 1.499 58 A CA 0.834 52.883 52.037 0.020 0.000 0.759 58 A CB -1.870 17.123 19.000 -0.012 0.000 1.048 58 A HN 0.501 nan 8.150 nan 0.000 0.450 59 A N -0.438 122.355 122.820 -0.045 0.000 2.413 59 A HA 0.940 5.261 4.320 0.000 0.000 0.307 59 A C -2.458 174.912 177.584 -0.356 0.000 1.087 59 A CA -1.688 50.231 52.037 -0.197 0.000 0.750 59 A CB 1.144 20.045 19.000 -0.165 0.000 1.296 59 A HN 0.285 nan 8.150 nan 0.000 0.423 60 P HA 0.139 nan 4.420 nan 0.000 0.274 60 P C -0.604 176.245 177.300 -0.752 0.000 1.260 60 P CA -0.029 62.570 63.100 -0.835 0.000 0.793 60 P CB 0.406 31.196 31.700 -1.517 0.000 1.048 61 D N -0.027 120.035 120.400 -0.563 0.000 2.801 61 D HA 0.097 4.737 4.640 0.000 0.000 0.232 61 D C -0.522 175.777 176.300 -0.000 0.000 1.128 61 D CA 0.102 53.970 54.000 -0.220 0.000 1.003 61 D CB -1.218 39.517 40.800 -0.107 0.000 1.110 61 D HN 0.055 nan 8.370 nan 0.000 0.477 62 F N 0.728 120.607 119.950 -0.118 0.000 2.668 62 F HA 0.380 4.907 4.527 0.000 0.000 0.301 62 F C 1.459 177.216 175.800 -0.072 0.000 1.106 62 F CA -1.021 56.920 58.000 -0.098 0.000 1.289 62 F CB -0.734 38.201 39.000 -0.109 0.000 1.006 62 F HN 0.246 nan 8.300 nan 0.000 0.535 63 A N 0.331 123.198 122.820 0.079 0.000 2.687 63 A HA -0.238 4.082 4.320 0.000 0.000 0.299 63 A C 1.028 178.678 177.584 0.110 0.000 1.497 63 A CA 0.902 52.963 52.037 0.039 0.000 0.751 63 A CB -2.264 16.710 19.000 -0.044 0.000 1.048 63 A HN 0.470 nan 8.150 nan 0.000 0.464 64 L N -0.846 120.447 121.223 0.118 0.000 2.408 64 L HA 0.321 4.662 4.340 0.000 0.000 0.215 64 L C 1.433 178.388 176.870 0.142 0.000 1.081 64 L CA 0.329 55.254 54.840 0.140 0.000 0.840 64 L CB 0.110 42.255 42.059 0.143 0.000 1.002 64 L HN 0.730 nan 8.230 nan 0.000 0.468 65 I N 0.808 121.464 120.570 0.144 0.000 2.754 65 I HA -0.011 4.160 4.170 0.000 0.000 0.285 65 I C 0.814 177.065 176.117 0.224 0.000 1.166 65 I CA -0.037 61.361 61.300 0.162 0.000 1.417 65 I CB 1.093 39.193 38.000 0.167 0.000 1.382 65 I HN 0.169 nan 8.210 nan 0.000 0.588 66 T N 4.249 118.883 114.554 0.134 0.000 2.899 66 T HA 0.124 4.474 4.350 0.000 0.000 0.284 66 T C 0.931 175.554 174.700 -0.128 0.000 1.004 66 T CA -0.750 61.393 62.100 0.072 0.000 1.043 66 T CB 1.454 70.339 68.868 0.028 0.000 1.013 66 T HN 0.603 nan 8.240 nan 0.000 0.518 67 L N 1.947 122.918 121.223 -0.419 0.000 2.043 67 L HA -0.060 4.281 4.340 0.000 0.000 0.212 67 L C 2.587 179.277 176.870 -0.299 0.000 1.075 67 L CA 2.008 56.378 54.840 -0.784 0.000 0.752 67 L CB -1.301 40.360 42.059 -0.664 0.000 0.891 67 L HN 0.848 nan 8.230 nan 0.000 0.432 68 S N -0.490 115.116 115.700 -0.158 0.000 2.368 68 S HA -0.191 4.280 4.470 0.000 0.000 0.225 68 S C 1.753 176.315 174.600 -0.062 0.000 1.030 68 S CA 1.502 59.648 58.200 -0.090 0.000 0.999 68 S CB -0.338 62.829 63.200 -0.056 0.000 0.844 68 S HN 0.586 nan 8.310 nan 0.000 0.459 69 E N 0.251 120.433 120.200 -0.030 0.000 2.051 69 E HA -0.137 4.213 4.350 0.000 0.000 0.192 69 E C 1.784 178.399 176.600 0.025 0.000 0.991 69 E CA 1.075 57.478 56.400 0.005 0.000 0.799 69 E CB -0.239 29.487 29.700 0.043 0.000 0.748 69 E HN 0.454 nan 8.360 nan 0.000 0.449 70 F N 1.257 121.136 119.950 -0.117 0.000 2.095 70 F HA -0.236 4.291 4.527 0.000 0.000 0.298 70 F C 2.142 177.880 175.800 -0.103 0.000 1.104 70 F CA 1.118 59.058 58.000 -0.099 0.000 1.232 70 F CB -0.384 38.546 39.000 -0.117 0.000 0.987 70 F HN -0.191 nan 8.300 nan 0.000 0.475 71 V N 0.221 120.034 119.914 -0.169 0.000 2.407 71 V HA -0.282 3.838 4.120 0.000 0.000 0.248 71 V C 2.328 178.302 176.094 -0.200 0.000 1.055 71 V CA 2.076 64.247 62.300 -0.214 0.000 1.049 71 V CB -0.719 31.028 31.823 -0.126 0.000 0.662 71 V HN 0.353 nan 8.190 nan 0.000 0.455 72 E N 0.090 120.204 120.200 -0.142 0.000 2.077 72 E HA -0.224 4.127 4.350 0.000 0.000 0.193 72 E C 2.222 178.739 176.600 -0.138 0.000 0.989 72 E CA 1.344 57.678 56.400 -0.110 0.000 0.800 72 E CB -0.258 29.403 29.700 -0.066 0.000 0.746 72 E HN 0.514 nan 8.360 nan 0.000 0.452 73 Q N -0.019 119.670 119.800 -0.184 0.000 2.084 73 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 73 Q C 2.190 178.038 176.000 -0.254 0.000 0.978 73 Q CA 1.684 57.368 55.803 -0.198 0.000 0.844 73 Q CB -0.652 27.960 28.738 -0.211 0.000 0.898 73 Q HN 0.433 nan 8.270 nan 0.000 0.426 74 A N 0.215 122.806 122.820 -0.381 0.000 1.968 74 A HA -0.100 4.220 4.320 0.000 0.000 0.217 74 A C 2.302 179.751 177.584 -0.225 0.000 1.169 74 A CA 1.705 53.527 52.037 -0.358 0.000 0.638 74 A CB -0.567 18.149 19.000 -0.474 0.000 0.812 74 A HN 0.360 nan 8.150 nan 0.000 0.446 75 T N -0.306 114.139 114.554 -0.182 0.000 2.777 75 T HA -0.103 4.247 4.350 0.000 0.000 0.266 75 T C 2.064 176.716 174.700 -0.080 0.000 1.040 75 T CA 1.461 63.493 62.100 -0.113 0.000 1.141 75 T CB -0.200 68.615 68.868 -0.088 0.000 0.868 75 T HN 0.514 nan 8.240 nan 0.000 0.444 76 R N 0.442 120.890 120.500 -0.086 0.000 2.083 76 R HA 0.013 4.353 4.340 0.000 0.000 0.237 76 R C 2.407 178.667 176.300 -0.066 0.000 1.137 76 R CA 1.329 57.392 56.100 -0.062 0.000 0.951 76 R CB -0.517 29.748 30.300 -0.057 0.000 0.851 76 R HN 0.375 nan 8.270 nan 0.000 0.434 77 I N -0.124 120.388 120.570 -0.097 0.000 2.226 77 I HA -0.181 3.989 4.170 0.000 0.000 0.245 77 I C 2.467 178.540 176.117 -0.073 0.000 1.100 77 I CA 1.497 62.736 61.300 -0.103 0.000 1.374 77 I CB -0.534 37.382 38.000 -0.140 0.000 1.057 77 I HN 0.338 nan 8.210 nan 0.000 0.413 78 G N 0.556 109.310 108.800 -0.077 0.000 2.470 78 G HA2 -0.194 3.766 3.960 0.000 0.000 0.220 78 G HA3 -0.194 3.766 3.960 0.000 0.000 0.220 78 G C 1.707 176.673 174.900 0.112 0.000 1.121 78 G CA 0.192 45.283 45.100 -0.015 0.000 0.766 78 G HN 0.330 nan 8.290 nan 0.000 0.553 79 R N -0.220 120.307 120.500 0.044 0.000 2.237 79 R HA 0.009 4.349 4.340 0.000 0.000 0.219 79 R C 2.136 178.445 176.300 0.016 0.000 1.080 79 R CA 1.411 57.532 56.100 0.034 0.000 0.995 79 R CB -0.106 30.196 30.300 0.005 0.000 0.875 79 R HN 0.543 nan 8.270 nan 0.000 0.462 80 V N -4.259 115.658 119.914 0.005 0.000 3.497 80 V HA 0.416 4.536 4.120 0.000 0.000 0.272 80 V C 0.699 176.790 176.094 -0.006 0.000 1.474 80 V CA -0.097 62.198 62.300 -0.007 0.000 1.025 80 V CB 0.262 32.072 31.823 -0.023 0.000 0.820 80 V HN 0.036 nan 8.190 nan 0.000 0.437 81 A N 1.497 124.314 122.820 -0.004 0.000 2.545 81 A HA 0.366 4.686 4.320 0.000 0.000 0.253 81 A C 1.134 178.724 177.584 0.010 0.000 1.074 81 A CA 0.332 52.363 52.037 -0.011 0.000 0.760 81 A CB -0.186 18.796 19.000 -0.030 0.000 1.005 81 A HN 0.573 nan 8.150 nan 0.000 0.506 82 R N 1.319 121.822 120.500 0.005 0.000 2.397 82 R HA 0.218 4.558 4.340 0.000 0.000 0.241 82 R C 0.132 176.443 176.300 0.019 0.000 0.914 82 R CA 0.079 56.187 56.100 0.014 0.000 1.071 82 R CB 0.054 30.361 30.300 0.012 0.000 1.116 82 R HN 0.817 nan 8.270 nan 0.000 0.524 83 L N -1.141 120.091 121.223 0.016 0.000 2.354 83 L HA 0.738 5.078 4.340 0.000 0.000 0.269 83 L C -2.781 174.094 176.870 0.009 0.000 1.005 83 L CA -2.551 52.305 54.840 0.027 0.000 0.819 83 L CB 1.973 44.062 42.059 0.050 0.000 1.311 83 L HN -0.251 nan 8.230 nan 0.000 0.423 84 P HA 0.092 nan 4.420 nan 0.000 0.267 84 P C -0.779 176.466 177.300 -0.092 0.000 1.205 84 P CA -0.021 63.063 63.100 -0.026 0.000 0.765 84 P CB 1.428 33.174 31.700 0.076 0.000 0.828 85 V N 5.699 125.512 119.914 -0.167 0.000 2.417 85 V HA 0.303 4.423 4.120 0.000 0.000 0.291 85 V C 0.687 176.625 176.094 -0.260 0.000 1.024 85 V CA -0.739 61.457 62.300 -0.174 0.000 0.861 85 V CB 1.430 33.170 31.823 -0.139 0.000 0.985 85 V HN 0.384 nan 8.190 nan 0.000 0.436 86 I N 4.034 124.460 120.570 -0.240 0.000 2.441 86 I HA 0.534 4.704 4.170 0.000 0.000 0.287 86 I C 0.664 176.738 176.117 -0.072 0.000 1.049 86 I CA 0.130 61.297 61.300 -0.221 0.000 1.381 86 I CB 1.284 39.195 38.000 -0.148 0.000 1.409 86 I HN 0.683 nan 8.210 nan 0.000 0.523 87 A N 4.496 127.300 122.820 -0.027 0.000 2.260 87 A HA 0.311 4.632 4.320 0.000 0.000 0.314 87 A C -0.452 177.242 177.584 0.183 0.000 1.257 87 A CA -0.568 51.548 52.037 0.131 0.000 0.871 87 A CB 0.452 19.539 19.000 0.146 0.000 1.166 87 A HN 0.719 nan 8.150 nan 0.000 0.522 88 D N 3.082 123.620 120.400 0.232 0.000 2.348 88 D HA 0.338 4.978 4.640 0.000 0.000 0.259 88 D C 0.784 177.059 176.300 -0.042 0.000 1.296 88 D CA 0.517 54.574 54.000 0.095 0.000 0.931 88 D CB 0.675 41.516 40.800 0.068 0.000 1.067 88 D HN 0.445 nan 8.370 nan 0.000 0.503 89 A N 4.072 126.883 122.820 -0.015 0.000 2.462 89 A HA 0.192 4.512 4.320 0.000 0.000 0.261 89 A C 0.871 178.371 177.584 -0.140 0.000 1.323 89 A CA -0.223 51.800 52.037 -0.023 0.000 0.913 89 A CB -0.285 18.785 19.000 0.117 0.000 1.028 89 A HN 0.645 nan 8.150 nan 0.000 0.511 90 D N 0.037 120.307 120.400 -0.216 0.000 3.424 90 D HA -0.272 4.368 4.640 0.000 0.000 0.162 90 D C 0.939 177.197 176.300 -0.070 0.000 1.055 90 D CA 2.200 56.090 54.000 -0.184 0.000 1.016 90 D CB -0.662 39.944 40.800 -0.324 0.000 0.500 90 D HN 0.767 nan 8.370 nan 0.000 0.501 91 H N 0.679 119.570 119.070 -0.298 0.000 2.526 91 H HA 0.435 4.991 4.556 0.000 0.000 0.274 91 H C 1.442 176.689 175.328 -0.136 0.000 0.999 91 H CA 1.273 57.208 56.048 -0.188 0.000 1.157 91 H CB -0.081 29.581 29.762 -0.167 0.000 1.407 91 H HN 0.831 nan 8.280 nan 0.000 0.568 92 G N 0.619 109.223 108.800 -0.325 0.000 2.141 92 G HA2 -0.337 3.623 3.960 0.000 0.000 0.242 92 G HA3 -0.337 3.623 3.960 0.000 0.000 0.242 92 G C -0.088 174.670 174.900 -0.236 0.000 0.982 92 G CA -0.096 44.901 45.100 -0.171 0.000 0.662 92 G HN 0.471 nan 8.290 nan 0.000 0.527 93 Y N -1.999 117.786 120.300 -0.859 0.000 3.929 93 Y HA -0.020 4.530 4.550 0.000 0.000 0.225 93 Y C 1.707 177.383 175.900 -0.373 0.000 1.200 93 Y CA 2.110 59.854 58.100 -0.592 0.000 1.791 93 Y CB -1.360 36.969 38.460 -0.217 0.000 1.561 93 Y HN 1.979 nan 8.280 nan 0.000 0.657 94 G N -0.850 107.720 108.800 -0.382 0.000 2.347 94 G HA2 0.209 4.169 3.960 0.000 0.000 0.224 94 G HA3 0.209 4.169 3.960 0.000 0.000 0.224 94 G C -0.614 174.262 174.900 -0.041 0.000 1.318 94 G CA -0.477 44.586 45.100 -0.061 0.000 1.016 94 G HN 0.561 nan 8.290 nan 0.000 0.469 95 N N 0.227 118.926 118.700 -0.002 0.000 2.431 95 N HA 0.619 5.359 4.740 0.000 0.000 0.289 95 N C 1.738 177.241 175.510 -0.011 0.000 1.277 95 N CA 0.871 53.925 53.050 0.006 0.000 0.972 95 N CB 0.281 38.778 38.487 0.017 0.000 1.143 95 N HN 1.396 nan 8.380 nan 0.000 0.578 96 A N -0.782 122.036 122.820 -0.004 0.000 1.948 96 A HA -0.135 4.185 4.320 0.000 0.000 0.220 96 A C 1.979 179.558 177.584 -0.007 0.000 1.177 96 A CA 1.334 53.367 52.037 -0.008 0.000 0.636 96 A CB -0.928 18.072 19.000 -0.000 0.000 0.815 96 A HN 0.516 nan 8.150 nan 0.000 0.449 97 L N -0.006 121.215 121.223 -0.002 0.000 2.093 97 L HA -0.133 4.207 4.340 0.000 0.000 0.208 97 L C 1.982 178.850 176.870 -0.004 0.000 1.085 97 L CA 2.084 56.923 54.840 -0.002 0.000 0.755 97 L CB -1.359 40.701 42.059 0.002 0.000 0.904 97 L HN 0.465 nan 8.230 nan 0.000 0.435 98 N N -1.228 117.468 118.700 -0.006 0.000 2.188 98 N HA -0.143 4.597 4.740 0.000 0.000 0.184 98 N C 1.871 177.376 175.510 -0.008 0.000 1.018 98 N CA 1.045 54.092 53.050 -0.006 0.000 0.858 98 N CB -0.245 38.238 38.487 -0.006 0.000 0.989 98 N HN 0.058 nan 8.380 nan 0.000 0.426 99 V N 1.297 121.198 119.914 -0.022 0.000 2.282 99 V HA -0.316 3.804 4.120 0.000 0.000 0.249 99 V C 2.183 178.273 176.094 -0.006 0.000 1.057 99 V CA 1.667 63.954 62.300 -0.020 0.000 1.032 99 V CB -0.520 31.283 31.823 -0.033 0.000 0.645 99 V HN 0.381 nan 8.190 nan 0.000 0.447 100 M N -0.973 118.623 119.600 -0.007 0.000 2.082 100 M HA -0.239 4.241 4.480 0.000 0.000 0.258 100 M C 2.471 178.768 176.300 -0.004 0.000 1.069 100 M CA 2.006 57.303 55.300 -0.004 0.000 1.102 100 M CB -0.548 32.050 32.600 -0.003 0.000 1.336 100 M HN 0.230 nan 8.290 nan 0.000 0.404 101 R N -0.627 119.869 120.500 -0.006 0.000 2.081 101 R HA -0.091 4.249 4.340 0.000 0.000 0.235 101 R C 2.206 178.498 176.300 -0.013 0.000 1.131 101 R CA 1.830 57.922 56.100 -0.012 0.000 0.960 101 R CB -0.827 29.464 30.300 -0.016 0.000 0.856 101 R HN 0.400 nan 8.270 nan 0.000 0.436 102 T N 1.021 115.575 114.554 0.000 0.000 2.653 102 T HA -0.153 4.197 4.350 0.000 0.000 0.268 102 T C 1.995 176.706 174.700 0.019 0.000 1.035 102 T CA 1.695 63.808 62.100 0.021 0.000 1.154 102 T CB -0.256 68.664 68.868 0.086 0.000 0.862 102 T HN 0.019 nan 8.240 nan 0.000 0.441 103 V N 0.875 120.796 119.914 0.011 0.000 2.358 103 V HA -0.131 3.989 4.120 0.000 0.000 0.246 103 V C 2.653 178.744 176.094 -0.005 0.000 1.047 103 V CA 1.176 63.479 62.300 0.005 0.000 1.035 103 V CB -0.694 31.130 31.823 0.002 0.000 0.658 103 V HN 0.313 nan 8.190 nan 0.000 0.452 104 V N 0.016 119.926 119.914 -0.007 0.000 2.255 104 V HA -0.244 3.876 4.120 0.000 0.000 0.247 104 V C 2.644 178.725 176.094 -0.021 0.000 1.051 104 V CA 2.067 64.360 62.300 -0.012 0.000 1.018 104 V CB -0.649 31.167 31.823 -0.011 0.000 0.641 104 V HN 0.557 nan 8.190 nan 0.000 0.445 105 E N -0.071 120.113 120.200 -0.027 0.000 2.077 105 E HA -0.145 4.205 4.350 0.000 0.000 0.193 105 E C 2.179 178.746 176.600 -0.054 0.000 0.989 105 E CA 1.182 57.557 56.400 -0.042 0.000 0.800 105 E CB -0.295 29.373 29.700 -0.053 0.000 0.746 105 E HN 0.527 nan 8.360 nan 0.000 0.452 106 L N 0.540 121.737 121.223 -0.043 0.000 2.131 106 L HA -0.053 4.287 4.340 0.000 0.000 0.206 106 L C 2.599 179.415 176.870 -0.090 0.000 1.087 106 L CA 0.694 55.495 54.840 -0.066 0.000 0.767 106 L CB -0.257 41.796 42.059 -0.009 0.000 0.917 106 L HN 0.111 nan 8.230 nan 0.000 0.441 107 E N 0.656 120.820 120.200 -0.059 0.000 2.085 107 E HA -0.281 4.069 4.350 0.000 0.000 0.194 107 E C 2.359 178.923 176.600 -0.061 0.000 0.994 107 E CA 1.260 57.626 56.400 -0.057 0.000 0.801 107 E CB 0.105 29.793 29.700 -0.020 0.000 0.743 107 E HN 0.279 nan 8.360 nan 0.000 0.453 108 R N -0.136 120.340 120.500 -0.041 0.000 2.073 108 R HA -0.050 4.291 4.340 0.000 0.000 0.229 108 R C 2.280 178.562 176.300 -0.030 0.000 1.120 108 R CA 0.998 57.092 56.100 -0.010 0.000 0.967 108 R CB -0.252 30.044 30.300 -0.008 0.000 0.862 108 R HN 0.172 nan 8.270 nan 0.000 0.436 109 A N -0.027 122.740 122.820 -0.088 0.000 2.042 109 A HA -0.112 4.208 4.320 0.000 0.000 0.222 109 A C 1.571 178.966 177.584 -0.316 0.000 1.167 109 A CA 1.888 53.839 52.037 -0.143 0.000 0.649 109 A CB -0.702 18.198 19.000 -0.165 0.000 0.809 109 A HN 0.653 nan 8.150 nan 0.000 0.457 110 G N -2.786 105.719 108.800 -0.492 0.000 2.148 110 G HA2 -0.133 3.827 3.960 0.000 0.000 0.203 110 G HA3 -0.133 3.827 3.960 0.000 0.000 0.203 110 G C 0.050 174.579 174.900 -0.618 0.000 0.993 110 G CA -0.010 44.397 45.100 -1.155 0.000 0.661 110 G HN 0.475 nan 8.290 nan 0.000 0.518 111 I N 1.417 121.779 120.570 -0.346 0.000 2.872 111 I HA 0.439 4.609 4.170 0.000 0.000 0.291 111 I C 1.772 177.760 176.117 -0.214 0.000 1.216 111 I CA 1.021 62.175 61.300 -0.244 0.000 1.424 111 I CB 1.194 39.086 38.000 -0.181 0.000 1.351 111 I HN 0.435 nan 8.210 nan 0.000 0.592 112 A N 5.617 128.289 122.820 -0.247 0.000 2.021 112 A HA 0.653 4.973 4.320 0.000 0.000 0.216 112 A C 0.726 178.122 177.584 -0.314 0.000 1.163 112 A CA 1.093 52.971 52.037 -0.265 0.000 0.676 112 A CB -0.257 18.535 19.000 -0.345 0.000 0.818 112 A HN 0.942 nan 8.150 nan 0.000 0.453 113 A N -0.925 121.683 122.820 -0.354 0.000 2.594 113 A HA 0.590 4.911 4.320 0.000 0.000 0.296 113 A C -1.297 176.182 177.584 -0.175 0.000 1.061 113 A CA -0.442 51.415 52.037 -0.301 0.000 0.689 113 A CB 0.531 19.167 19.000 -0.606 0.000 1.280 113 A HN 1.198 nan 8.150 nan 0.000 0.406 114 L N -1.008 120.170 121.223 -0.075 0.000 2.424 114 L HA 0.993 5.333 4.340 0.000 0.000 0.258 114 L C -0.122 176.747 176.870 -0.002 0.000 0.995 114 L CA -0.404 54.423 54.840 -0.021 0.000 0.821 114 L CB 1.812 43.878 42.059 0.012 0.000 1.383 114 L HN 0.922 nan 8.230 nan 0.000 0.410 115 T N -0.159 114.403 114.554 0.012 0.000 2.824 115 T HA 0.801 5.151 4.350 0.000 0.000 0.280 115 T C -0.342 174.346 174.700 -0.019 0.000 0.995 115 T CA -0.506 61.593 62.100 -0.002 0.000 1.009 115 T CB 1.093 69.963 68.868 0.004 0.000 0.955 115 T HN 0.561 nan 8.240 nan 0.000 0.452 116 I N 3.495 124.036 120.570 -0.048 0.000 2.389 116 I HA 0.364 4.534 4.170 0.000 0.000 0.288 116 I C 0.432 176.491 176.117 -0.097 0.000 0.999 116 I CA -0.672 60.585 61.300 -0.071 0.000 1.129 116 I CB 1.605 39.553 38.000 -0.087 0.000 1.288 116 I HN 0.928 nan 8.210 nan 0.000 0.444 117 E N 4.619 124.780 120.200 -0.066 0.000 2.227 117 E HA 0.350 4.700 4.350 0.000 0.000 0.268 117 E C -0.713 175.860 176.600 -0.045 0.000 0.990 117 E CA -0.595 55.774 56.400 -0.053 0.000 0.856 117 E CB 1.664 31.349 29.700 -0.025 0.000 1.159 117 E HN 0.538 nan 8.360 nan 0.000 0.401 118 D N 0.852 121.240 120.400 -0.020 0.000 2.427 118 D HA 0.049 4.689 4.640 0.000 0.000 0.224 118 D C -0.300 176.015 176.300 0.024 0.000 1.157 118 D CA -0.361 53.648 54.000 0.014 0.000 0.828 118 D CB -0.103 40.755 40.800 0.098 0.000 0.974 118 D HN 0.229 nan 8.370 nan 0.000 0.498 119 T N 1.093 115.645 114.554 -0.004 0.000 2.930 119 T HA 0.100 4.450 4.350 0.000 0.000 0.306 119 T C 0.377 175.036 174.700 -0.069 0.000 1.045 119 T CA -0.544 61.536 62.100 -0.034 0.000 1.134 119 T CB 1.128 69.957 68.868 -0.064 0.000 0.961 119 T HN 0.211 nan 8.240 nan 0.000 0.545 120 L N 5.010 126.193 121.223 -0.066 0.000 2.407 120 L HA 0.445 4.786 4.340 0.000 0.000 0.282 120 L C -1.080 175.690 176.870 -0.167 0.000 1.110 120 L CA -0.165 54.627 54.840 -0.079 0.000 0.863 120 L CB -0.216 41.821 42.059 -0.037 0.000 1.207 120 L HN 0.527 nan 8.230 nan 0.000 0.454 121 L N 6.703 127.743 121.223 -0.304 0.000 2.409 121 L HA 0.634 4.975 4.340 0.000 0.000 0.262 121 L C -2.065 174.588 176.870 -0.362 0.000 0.992 121 L CA -1.753 52.785 54.840 -0.504 0.000 0.817 121 L CB 2.288 43.729 42.059 -1.030 0.000 1.350 121 L HN 0.493 nan 8.230 nan 0.000 0.411 122 P HA 0.152 nan 4.420 nan 0.000 0.286 122 P C -0.650 176.586 177.300 -0.107 0.000 1.293 122 P CA -0.476 62.534 63.100 -0.149 0.000 0.770 122 P CB 0.530 32.210 31.700 -0.033 0.000 1.206 123 A N 0.480 123.244 122.820 -0.094 0.000 2.565 123 A HA -0.018 4.303 4.320 0.000 0.000 0.237 123 A C 0.486 178.054 177.584 -0.027 0.000 1.053 123 A CA 0.275 52.262 52.037 -0.082 0.000 0.755 123 A CB -0.746 18.177 19.000 -0.130 0.000 0.980 123 A HN 0.496 nan 8.150 nan 0.000 0.506 124 Q N 0.441 120.231 119.800 -0.016 0.000 2.259 124 Q HA 0.355 4.695 4.340 0.000 0.000 0.249 124 Q C -0.393 175.647 176.000 0.066 0.000 0.914 124 Q CA -0.460 55.366 55.803 0.039 0.000 0.904 124 Q CB 1.296 30.050 28.738 0.028 0.000 1.213 124 Q HN 0.685 nan 8.270 nan 0.000 0.428 125 F N 1.230 121.174 119.950 -0.011 0.000 2.623 125 F HA 0.147 4.674 4.527 0.000 0.000 0.383 125 F C 1.297 177.093 175.800 -0.006 0.000 1.077 125 F CA 1.717 59.716 58.000 -0.001 0.000 1.268 125 F CB 0.232 39.237 39.000 0.008 0.000 1.053 125 F HN 0.816 nan 8.300 nan 0.000 0.571 126 G N 4.089 112.447 108.800 -0.735 0.000 2.153 126 G HA2 -0.264 3.696 3.960 0.000 0.000 0.252 126 G HA3 -0.264 3.696 3.960 0.000 0.000 0.252 126 G C -0.098 174.646 174.900 -0.260 0.000 0.994 126 G CA -0.014 44.723 45.100 -0.604 0.000 0.698 126 G HN 0.639 nan 8.290 nan 0.000 0.521 127 R N -0.509 119.882 120.500 -0.182 0.000 2.371 127 R HA 0.683 5.023 4.340 0.000 0.000 0.312 127 R C 1.056 177.294 176.300 -0.103 0.000 0.980 127 R CA 0.085 56.121 56.100 -0.107 0.000 0.867 127 R CB 0.808 31.070 30.300 -0.063 0.000 1.163 127 R HN 0.403 nan 8.270 nan 0.000 0.492 128 K N 1.463 121.806 120.400 -0.094 0.000 2.031 128 K HA -0.013 4.307 4.320 0.000 0.000 0.205 128 K C 1.007 177.566 176.600 -0.068 0.000 1.049 128 K CA 1.518 57.755 56.287 -0.084 0.000 0.939 128 K CB -0.465 nan 32.500 nan 0.000 0.717 128 K HN 0.733 nan 8.250 nan 0.000 0.438 129 S N 0.281 115.949 115.700 -0.054 0.000 2.563 129 S HA 0.189 4.659 4.470 0.000 0.000 0.284 129 S C 0.412 174.987 174.600 -0.042 0.000 1.331 129 S CA 0.110 58.286 58.200 -0.040 0.000 1.047 129 S CB 0.631 63.813 63.200 -0.030 0.000 0.859 129 S HN 0.460 nan 8.310 nan 0.000 0.514 130 T N 1.445 115.980 114.554 -0.032 0.000 2.922 130 T HA 0.470 4.820 4.350 0.000 0.000 0.285 130 T C -1.183 173.506 174.700 -0.019 0.000 1.005 130 T CA -0.514 61.567 62.100 -0.031 0.000 1.061 130 T CB 0.350 69.202 68.868 -0.026 0.000 1.007 130 T HN 0.743 nan 8.240 nan 0.000 0.502 131 D N 2.157 122.544 120.400 -0.021 0.000 2.756 131 D HA 0.444 5.084 4.640 0.000 0.000 0.226 131 D C -1.062 175.233 176.300 -0.007 0.000 1.186 131 D CA -0.450 53.543 54.000 -0.011 0.000 0.845 131 D CB 1.679 42.472 40.800 -0.012 0.000 1.610 131 D HN 0.248 nan 8.370 nan 0.000 0.465 132 L N 1.335 122.564 121.223 0.009 0.000 2.360 132 L HA 0.493 4.833 4.340 0.000 0.000 0.271 132 L C 0.605 177.490 176.870 0.025 0.000 1.057 132 L CA -0.824 54.029 54.840 0.022 0.000 0.803 132 L CB 0.865 42.949 42.059 0.041 0.000 1.207 132 L HN 0.401 nan 8.230 nan 0.000 0.445 133 I N -0.390 120.199 120.570 0.033 0.000 3.060 133 I HA 0.255 4.425 4.170 0.000 0.000 0.285 133 I C 0.640 176.790 176.117 0.055 0.000 1.190 133 I CA -0.904 60.420 61.300 0.040 0.000 1.363 133 I CB 0.735 38.762 38.000 0.045 0.000 1.396 133 I HN 0.756 nan 8.210 nan 0.000 0.607 134 C N 3.563 122.893 119.300 0.050 0.000 2.727 134 C HA 0.138 4.598 4.460 0.000 0.000 0.401 134 C C 1.968 177.005 174.990 0.080 0.000 1.294 134 C CA -0.156 58.893 59.018 0.051 0.000 2.134 134 C CB 0.803 28.565 27.740 0.038 0.000 2.724 134 C HN 0.856 nan 8.230 nan 0.000 0.677 135 V N 1.811 121.766 119.914 0.068 0.000 2.407 135 V HA -0.121 3.999 4.120 0.000 0.000 0.248 135 V C 2.472 178.639 176.094 0.121 0.000 1.055 135 V CA 2.583 64.937 62.300 0.090 0.000 1.049 135 V CB -0.778 31.037 31.823 -0.012 0.000 0.662 135 V HN 1.010 nan 8.190 nan 0.000 0.455 136 E N 0.264 120.508 120.200 0.073 0.000 2.058 136 E HA -0.263 4.087 4.350 0.000 0.000 0.194 136 E C 2.176 178.824 176.600 0.079 0.000 0.997 136 E CA 1.865 58.305 56.400 0.068 0.000 0.801 136 E CB -0.326 29.400 29.700 0.042 0.000 0.746 136 E HN 0.794 nan 8.360 nan 0.000 0.450 137 E N -0.116 120.127 120.200 0.072 0.000 2.110 137 E HA -0.155 4.195 4.350 0.000 0.000 0.193 137 E C 2.140 178.781 176.600 0.068 0.000 0.988 137 E CA 1.152 57.589 56.400 0.061 0.000 0.804 137 E CB -0.292 29.438 29.700 0.050 0.000 0.745 137 E HN 0.320 nan 8.360 nan 0.000 0.458 138 G N 0.472 109.343 108.800 0.118 0.000 2.418 138 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 138 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 138 G C 1.644 176.603 174.900 0.098 0.000 1.158 138 G CA 0.962 46.126 45.100 0.108 0.000 0.771 138 G HN 0.235 nan 8.290 nan 0.000 0.545 139 V N 1.493 121.558 119.914 0.251 0.000 2.343 139 V HA -0.058 4.062 4.120 0.000 0.000 0.247 139 V C 3.132 179.276 176.094 0.082 0.000 1.051 139 V CA 1.986 64.410 62.300 0.206 0.000 1.036 139 V CB -0.988 30.942 31.823 0.177 0.000 0.654 139 V HN 0.443 nan 8.190 nan 0.000 0.451 140 G N -0.201 108.636 108.800 0.061 0.000 2.418 140 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 140 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 140 G C 1.645 176.550 174.900 0.008 0.000 1.158 140 G CA 0.653 45.772 45.100 0.032 0.000 0.771 140 G HN 0.452 nan 8.290 nan 0.000 0.545 141 K N -0.035 120.358 120.400 -0.010 0.000 2.026 141 K HA -0.030 4.291 4.320 0.000 0.000 0.208 141 K C 2.414 178.979 176.600 -0.058 0.000 1.048 141 K CA 0.808 57.072 56.287 -0.039 0.000 0.929 141 K CB -0.258 32.206 32.500 -0.059 0.000 0.713 141 K HN 0.201 nan 8.250 nan 0.000 0.439 142 I N 1.567 122.084 120.570 -0.088 0.000 2.163 142 I HA -0.243 3.927 4.170 0.000 0.000 0.243 142 I C 2.297 178.401 176.117 -0.021 0.000 1.085 142 I CA 1.433 62.683 61.300 -0.082 0.000 1.347 142 I CB -1.060 36.871 38.000 -0.116 0.000 1.044 142 I HN 0.176 nan 8.210 nan 0.000 0.408 143 R N 0.560 121.062 120.500 0.004 0.000 2.092 143 R HA -0.061 4.280 4.340 0.000 0.000 0.231 143 R C 2.295 178.600 176.300 0.008 0.000 1.119 143 R CA 1.357 57.466 56.100 0.016 0.000 0.970 143 R CB -0.382 29.935 30.300 0.027 0.000 0.864 143 R HN 0.361 nan 8.270 nan 0.000 0.440 144 A N 1.477 124.297 122.820 0.001 0.000 1.902 144 A HA -0.092 4.229 4.320 0.000 0.000 0.217 144 A C 2.400 179.981 177.584 -0.004 0.000 1.181 144 A CA 1.608 53.644 52.037 -0.001 0.000 0.623 144 A CB -0.513 18.484 19.000 -0.004 0.000 0.818 144 A HN 0.372 nan 8.150 nan 0.000 0.443 145 A N -0.120 122.693 122.820 -0.011 0.000 1.877 145 A HA -0.065 4.255 4.320 0.000 0.000 0.216 145 A C 2.167 179.751 177.584 -0.000 0.000 1.186 145 A CA 1.540 53.571 52.037 -0.009 0.000 0.620 145 A CB -0.642 18.346 19.000 -0.020 0.000 0.822 145 A HN 0.476 nan 8.150 nan 0.000 0.443 146 L N -0.902 120.323 121.223 0.003 0.000 2.046 146 L HA -0.196 4.144 4.340 0.000 0.000 0.208 146 L C 2.651 179.530 176.870 0.014 0.000 1.077 146 L CA 1.719 56.566 54.840 0.013 0.000 0.747 146 L CB -0.477 41.593 42.059 0.018 0.000 0.896 146 L HN 0.479 nan 8.230 nan 0.000 0.432 147 E N 0.662 120.869 120.200 0.011 0.000 2.153 147 E HA -0.192 4.158 4.350 0.000 0.000 0.194 147 E C 2.047 178.652 176.600 0.008 0.000 0.988 147 E CA 1.466 57.872 56.400 0.011 0.000 0.811 147 E CB -0.045 29.660 29.700 0.010 0.000 0.746 147 E HN 0.374 nan 8.360 nan 0.000 0.466 148 A N 0.569 123.393 122.820 0.006 0.000 2.016 148 A HA -0.013 4.308 4.320 0.000 0.000 0.217 148 A C 1.469 179.057 177.584 0.006 0.000 1.162 148 A CA 0.428 52.467 52.037 0.004 0.000 0.662 148 A CB -0.476 18.524 19.000 0.001 0.000 0.812 148 A HN 0.194 nan 8.150 nan 0.000 0.450 149 R N 0.132 120.637 120.500 0.009 0.000 2.537 149 R HA 0.165 4.505 4.340 0.000 0.000 0.281 149 R C 0.409 176.718 176.300 0.016 0.000 0.988 149 R CA 0.308 56.416 56.100 0.014 0.000 1.077 149 R CB 0.455 30.767 30.300 0.019 0.000 0.932 149 R HN 0.096 nan 8.270 nan 0.000 0.409 150 V N 2.324 122.248 119.914 0.017 0.000 2.602 150 V HA -0.042 4.078 4.120 0.000 0.000 0.235 150 V C 0.459 176.567 176.094 0.024 0.000 1.087 150 V CA 0.795 63.104 62.300 0.015 0.000 1.117 150 V CB -0.323 31.506 31.823 0.010 0.000 0.820 150 V HN 0.804 nan 8.190 nan 0.000 0.490 151 D N 1.616 122.038 120.400 0.037 0.000 2.346 151 D HA 0.086 4.726 4.640 0.000 0.000 0.260 151 D C -1.763 174.587 176.300 0.083 0.000 1.252 151 D CA -1.991 52.049 54.000 0.067 0.000 0.895 151 D CB 1.645 42.513 40.800 0.113 0.000 1.097 151 D HN 0.102 nan 8.370 nan 0.000 0.489 152 P HA -0.076 nan 4.420 nan 0.000 0.222 152 P C 0.870 178.226 177.300 0.094 0.000 1.147 152 P CA 0.925 64.073 63.100 0.079 0.000 0.790 152 P CB 0.152 31.897 31.700 0.075 0.000 0.780 153 A N -0.732 122.170 122.820 0.137 0.000 2.067 153 A HA -0.062 4.258 4.320 0.000 0.000 0.219 153 A C 1.066 178.691 177.584 0.069 0.000 1.158 153 A CA 0.180 52.273 52.037 0.092 0.000 0.661 153 A CB -1.338 17.678 19.000 0.027 0.000 0.801 153 A HN 0.205 nan 8.150 nan 0.000 0.452 154 L N 1.221 122.485 121.223 0.068 0.000 2.540 154 L HA 0.159 4.499 4.340 0.000 0.000 0.276 154 L C -0.164 176.734 176.870 0.046 0.000 1.212 154 L CA 0.960 55.822 54.840 0.036 0.000 0.893 154 L CB 0.214 42.287 42.059 0.023 0.000 1.138 154 L HN 0.117 nan 8.230 nan 0.000 0.491 155 T N 7.249 121.829 114.554 0.043 0.000 2.744 155 T HA 0.495 4.845 4.350 0.000 0.000 0.291 155 T C 0.069 174.797 174.700 0.047 0.000 0.957 155 T CA -0.064 62.090 62.100 0.090 0.000 1.002 155 T CB 0.145 69.157 68.868 0.240 0.000 0.919 155 T HN 0.425 nan 8.240 nan 0.000 0.468 156 I N 4.792 125.390 120.570 0.048 0.000 2.330 156 I HA 0.441 4.611 4.170 0.000 0.000 0.289 156 I C -0.364 175.770 176.117 0.030 0.000 1.001 156 I CA -0.610 60.705 61.300 0.025 0.000 1.193 156 I CB 1.081 39.089 38.000 0.014 0.000 1.345 156 I HN 0.462 nan 8.210 nan 0.000 0.461 157 I N 5.929 126.511 120.570 0.019 0.000 2.406 157 I HA 0.504 4.674 4.170 0.000 0.000 0.290 157 I C 0.194 176.301 176.117 -0.017 0.000 0.999 157 I CA -0.531 60.782 61.300 0.023 0.000 1.124 157 I CB 1.903 39.933 38.000 0.051 0.000 1.289 157 I HN 0.552 nan 8.210 nan 0.000 0.441 158 A N 6.667 129.473 122.820 -0.024 0.000 2.289 158 A HA 0.616 4.936 4.320 0.000 0.000 0.298 158 A C -0.163 177.406 177.584 -0.025 0.000 1.208 158 A CA -0.432 51.544 52.037 -0.102 0.000 0.845 158 A CB 0.467 19.375 19.000 -0.154 0.000 1.125 158 A HN 0.810 nan 8.150 nan 0.000 0.517 159 R N 1.952 122.421 120.500 -0.053 0.000 2.445 159 R HA 0.622 4.962 4.340 0.000 0.000 0.308 159 R C -0.518 175.809 176.300 0.045 0.000 0.961 159 R CA -0.043 56.060 56.100 0.005 0.000 0.862 159 R CB 1.456 31.751 30.300 -0.009 0.000 1.144 159 R HN 0.700 nan 8.270 nan 0.000 0.447 160 T N 1.426 116.031 114.554 0.086 0.000 2.864 160 T HA 0.320 4.671 4.350 0.000 0.000 0.289 160 T C -1.462 173.273 174.700 0.057 0.000 1.082 160 T CA -0.822 61.339 62.100 0.102 0.000 1.009 160 T CB 1.310 70.287 68.868 0.180 0.000 1.234 160 T HN 0.628 nan 8.240 nan 0.000 0.526 161 N N 1.122 119.857 118.700 0.058 0.000 2.511 161 N HA 0.524 5.264 4.740 0.000 0.000 0.249 161 N C 0.288 175.829 175.510 0.051 0.000 0.971 161 N CA -0.384 52.696 53.050 0.049 0.000 0.938 161 N CB 1.366 39.884 38.487 0.050 0.000 1.131 161 N HN 0.656 nan 8.380 nan 0.000 0.505 162 A N 2.926 125.769 122.820 0.039 0.000 2.238 162 A HA 0.027 4.347 4.320 0.000 0.000 0.208 162 A C 1.689 179.364 177.584 0.151 0.000 1.177 162 A CA 0.295 52.370 52.037 0.065 0.000 0.804 162 A CB -0.311 18.647 19.000 -0.069 0.000 0.823 162 A HN 0.817 nan 8.150 nan 0.000 0.482 163 E N -0.015 120.251 120.200 0.110 0.000 2.031 163 E HA -0.140 4.210 4.350 0.000 0.000 0.193 163 E C 1.493 178.140 176.600 0.079 0.000 0.994 163 E CA 1.336 57.801 56.400 0.108 0.000 0.800 163 E CB -0.078 29.669 29.700 0.079 0.000 0.752 163 E HN 0.642 nan 8.360 nan 0.000 0.447 164 L N 0.783 122.042 121.223 0.059 0.000 2.470 164 L HA 0.242 4.582 4.340 0.000 0.000 0.219 164 L C 1.343 178.233 176.870 0.034 0.000 1.071 164 L CA -0.306 54.557 54.840 0.037 0.000 0.850 164 L CB 0.098 42.172 42.059 0.026 0.000 1.040 164 L HN 0.200 nan 8.230 nan 0.000 0.475 165 I N -1.663 118.934 120.570 0.045 0.000 2.834 165 I HA 0.339 4.509 4.170 0.000 0.000 0.305 165 I C -0.374 175.772 176.117 0.049 0.000 1.008 165 I CA -0.995 60.328 61.300 0.039 0.000 1.273 165 I CB 0.688 38.710 38.000 0.038 0.000 1.432 165 I HN 0.002 nan 8.210 nan 0.000 0.557 166 D N 2.296 122.717 120.400 0.035 0.000 2.348 166 D HA 0.129 4.769 4.640 0.000 0.000 0.249 166 D C 0.806 177.141 176.300 0.057 0.000 1.110 166 D CA -0.720 53.300 54.000 0.032 0.000 0.967 166 D CB 1.707 42.515 40.800 0.013 0.000 1.139 166 D HN 0.356 nan 8.370 nan 0.000 0.466 167 V N 1.031 120.985 119.914 0.066 0.000 2.324 167 V HA -0.311 3.810 4.120 0.000 0.000 0.250 167 V C 1.099 177.233 176.094 0.066 0.000 1.060 167 V CA 2.540 64.903 62.300 0.106 0.000 1.042 167 V CB -0.756 31.132 31.823 0.107 0.000 0.650 167 V HN 0.622 nan 8.190 nan 0.000 0.450 168 D N 0.438 120.863 120.400 0.040 0.000 2.178 168 D HA -0.084 4.556 4.640 0.000 0.000 0.201 168 D C 2.147 178.451 176.300 0.008 0.000 0.980 168 D CA 1.321 55.334 54.000 0.023 0.000 0.842 168 D CB -0.342 40.466 40.800 0.014 0.000 0.948 168 D HN 0.552 nan 8.370 nan 0.000 0.472 169 A N 0.502 123.328 122.820 0.010 0.000 1.929 169 A HA -0.077 4.244 4.320 0.000 0.000 0.216 169 A C 2.315 179.891 177.584 -0.014 0.000 1.176 169 A CA 0.771 52.806 52.037 -0.003 0.000 0.628 169 A CB -0.661 18.343 19.000 0.007 0.000 0.816 169 A HN 0.148 nan 8.150 nan 0.000 0.444 170 V N 0.492 120.413 119.914 0.011 0.000 2.343 170 V HA -0.263 3.857 4.120 0.000 0.000 0.247 170 V C 2.407 178.484 176.094 -0.029 0.000 1.051 170 V CA 1.935 64.235 62.300 0.001 0.000 1.036 170 V CB -0.738 31.102 31.823 0.028 0.000 0.654 170 V HN 0.566 nan 8.190 nan 0.000 0.451 171 I N -0.138 120.428 120.570 -0.006 0.000 2.226 171 I HA -0.323 3.848 4.170 0.000 0.000 0.245 171 I C 2.677 178.761 176.117 -0.055 0.000 1.100 171 I CA 1.978 63.275 61.300 -0.006 0.000 1.374 171 I CB -0.458 37.563 38.000 0.035 0.000 1.057 171 I HN 0.418 nan 8.210 nan 0.000 0.413 172 Q N 1.308 121.067 119.800 -0.068 0.000 2.020 172 Q HA -0.235 4.105 4.340 0.000 0.000 0.202 172 Q C 2.420 178.296 176.000 -0.207 0.000 0.982 172 Q CA 1.715 57.455 55.803 -0.105 0.000 0.838 172 Q CB 0.021 28.711 28.738 -0.080 0.000 0.899 172 Q HN 0.416 nan 8.270 nan 0.000 0.423 173 R N -0.312 120.028 120.500 -0.266 0.000 2.066 173 R HA -0.104 4.237 4.340 0.000 0.000 0.232 173 R C 2.626 178.417 176.300 -0.848 0.000 1.131 173 R CA 1.938 57.683 56.100 -0.592 0.000 0.955 173 R CB -0.439 29.633 30.300 -0.380 0.000 0.851 173 R HN 0.513 nan 8.270 nan 0.000 0.432 174 T N -0.268 114.068 114.554 -0.364 0.000 2.777 174 T HA -0.069 4.282 4.350 0.000 0.000 0.266 174 T C 2.030 176.649 174.700 -0.135 0.000 1.040 174 T CA 0.879 62.879 62.100 -0.167 0.000 1.141 174 T CB -0.415 68.431 68.868 -0.037 0.000 0.868 174 T HN 0.094 nan 8.240 nan 0.000 0.444 175 L N 1.143 122.289 121.223 -0.128 0.000 2.042 175 L HA -0.033 4.307 4.340 0.000 0.000 0.210 175 L C 3.317 180.133 176.870 -0.091 0.000 1.076 175 L CA 1.410 56.201 54.840 -0.081 0.000 0.749 175 L CB -0.752 41.271 42.059 -0.060 0.000 0.893 175 L HN 0.410 nan 8.230 nan 0.000 0.432 176 A N -0.963 121.747 122.820 -0.183 0.000 1.968 176 A HA -0.166 4.154 4.320 0.000 0.000 0.217 176 A C 2.043 179.629 177.584 0.003 0.000 1.169 176 A CA 1.023 52.985 52.037 -0.125 0.000 0.638 176 A CB -0.694 18.196 19.000 -0.183 0.000 0.812 176 A HN 0.444 nan 8.150 nan 0.000 0.446 177 Y N -0.682 119.617 120.300 -0.001 0.000 2.263 177 Y HA -0.203 4.347 4.550 0.000 0.000 0.292 177 Y C 2.750 178.644 175.900 -0.010 0.000 1.130 177 Y CA 1.011 59.109 58.100 -0.003 0.000 1.179 177 Y CB -0.176 38.282 38.460 -0.004 0.000 0.998 177 Y HN 0.428 nan 8.280 nan 0.000 0.532 178 Q N 1.094 120.955 119.800 0.101 0.000 2.061 178 Q HA -0.285 4.056 4.340 0.000 0.000 0.204 178 Q C 2.058 178.081 176.000 0.038 0.000 0.984 178 Q CA 2.054 57.866 55.803 0.016 0.000 0.846 178 Q CB -0.045 28.647 28.738 -0.077 0.000 0.902 178 Q HN 0.382 nan 8.270 nan 0.000 0.421 179 E N 0.038 120.265 120.200 0.046 0.000 2.150 179 E HA -0.105 4.245 4.350 0.000 0.000 0.193 179 E C 1.540 178.179 176.600 0.066 0.000 0.985 179 E CA 1.300 57.733 56.400 0.056 0.000 0.814 179 E CB -0.307 29.417 29.700 0.039 0.000 0.752 179 E HN 0.445 nan 8.360 nan 0.000 0.466 180 A N -0.367 122.504 122.820 0.085 0.000 2.172 180 A HA 0.189 4.509 4.320 0.000 0.000 0.216 180 A C 1.845 179.471 177.584 0.069 0.000 1.154 180 A CA 1.236 53.325 52.037 0.086 0.000 0.701 180 A CB -0.750 18.323 19.000 0.122 0.000 0.789 180 A HN 0.622 nan 8.150 nan 0.000 0.465 181 G N -2.573 106.268 108.800 0.068 0.000 2.148 181 G HA2 0.183 4.143 3.960 0.000 0.000 0.203 181 G HA3 0.183 4.143 3.960 0.000 0.000 0.203 181 G C 0.406 175.337 174.900 0.052 0.000 0.993 181 G CA 0.182 45.317 45.100 0.058 0.000 0.661 181 G HN 1.602 nan 8.290 nan 0.000 0.518 182 A N 0.160 123.014 122.820 0.056 0.000 2.586 182 A HA 0.408 4.728 4.320 0.000 0.000 0.231 182 A C 1.270 178.878 177.584 0.040 0.000 1.055 182 A CA 1.174 53.238 52.037 0.045 0.000 0.756 182 A CB 0.266 19.301 19.000 0.059 0.000 0.988 182 A HN 0.262 nan 8.150 nan 0.000 0.509 183 D N 0.800 121.227 120.400 0.044 0.000 2.289 183 D HA 0.196 4.837 4.640 0.000 0.000 0.207 183 D C 0.900 177.228 176.300 0.047 0.000 0.966 183 D CA 1.641 55.673 54.000 0.052 0.000 0.868 183 D CB 0.376 41.219 40.800 0.072 0.000 0.943 183 D HN 0.746 nan 8.370 nan 0.000 0.514 184 G N -0.214 108.614 108.800 0.046 0.000 2.645 184 G HA2 0.492 4.452 3.960 0.000 0.000 0.292 184 G HA3 0.492 4.452 3.960 0.000 0.000 0.292 184 G C -1.703 173.221 174.900 0.039 0.000 1.415 184 G CA -0.471 44.653 45.100 0.040 0.000 0.785 184 G HN -0.098 nan 8.290 nan 0.000 0.483 185 I N 0.444 121.033 120.570 0.032 0.000 2.466 185 I HA 0.406 4.576 4.170 0.000 0.000 0.289 185 I C -0.356 175.777 176.117 0.027 0.000 1.026 185 I CA -0.991 60.334 61.300 0.041 0.000 1.078 185 I CB 1.073 39.093 38.000 0.033 0.000 1.249 185 I HN 0.590 nan 8.210 nan 0.000 0.429 186 C N 8.143 127.460 119.300 0.028 0.000 2.355 186 C HA 0.768 5.228 4.460 0.000 0.000 0.332 186 C C -0.434 174.557 174.990 0.001 0.000 1.255 186 C CA -0.421 58.602 59.018 0.008 0.000 1.792 186 C CB 0.089 27.834 27.740 0.009 0.000 2.300 186 C HN 0.664 nan 8.230 nan 0.000 0.515 187 L N 6.394 127.601 121.223 -0.028 0.000 2.381 187 L HA 0.652 4.992 4.340 0.000 0.000 0.274 187 L C -0.149 176.689 176.870 -0.053 0.000 0.988 187 L CA -0.432 54.383 54.840 -0.041 0.000 0.824 187 L CB 1.556 43.569 42.059 -0.077 0.000 1.263 187 L HN 0.507 nan 8.230 nan 0.000 0.410 188 V N 2.757 122.658 119.914 -0.023 0.000 2.732 188 V HA 0.751 4.871 4.120 0.000 0.000 0.310 188 V C 0.910 177.016 176.094 0.020 0.000 1.053 188 V CA 0.708 63.007 62.300 -0.002 0.000 0.957 188 V CB 1.686 33.540 31.823 0.052 0.000 1.018 188 V HN 0.945 nan 8.190 nan 0.000 0.452 189 G N 4.104 112.935 108.800 0.052 0.000 2.143 189 G HA2 -0.180 3.781 3.960 0.000 0.000 0.248 189 G HA3 -0.180 3.781 3.960 0.000 0.000 0.248 189 G C 0.010 174.942 174.900 0.052 0.000 0.991 189 G CA 0.162 45.307 45.100 0.074 0.000 0.689 189 G HN 1.103 nan 8.290 nan 0.000 0.522 190 V N 0.561 120.448 119.914 -0.045 0.000 2.529 190 V HA 0.176 4.296 4.120 0.000 0.000 0.292 190 V C 1.933 178.058 176.094 0.053 0.000 1.028 190 V CA 0.687 62.905 62.300 -0.137 0.000 1.074 190 V CB 1.147 32.814 31.823 -0.260 0.000 0.958 190 V HN 0.481 nan 8.190 nan 0.000 0.481 191 R N 2.054 122.743 120.500 0.314 0.000 2.062 191 R HA 0.006 4.347 4.340 0.000 0.000 0.231 191 R C 0.164 176.506 176.300 0.071 0.000 1.136 191 R CA 1.692 57.905 56.100 0.188 0.000 0.948 191 R CB 0.146 30.551 30.300 0.176 0.000 0.845 191 R HN 1.039 nan 8.270 nan 0.000 0.430 192 D N -3.981 116.455 120.400 0.059 0.000 2.792 192 D HA -0.011 4.629 4.640 0.000 0.000 0.335 192 D C 0.202 176.478 176.300 -0.041 0.000 1.353 192 D CA -0.703 53.292 54.000 -0.007 0.000 0.839 192 D CB -0.389 40.458 40.800 0.077 0.000 1.396 192 D HN -0.197 nan 8.370 nan 0.000 0.479 193 F N 0.598 120.577 119.950 0.050 0.000 2.126 193 F HA 0.024 4.552 4.527 0.000 0.000 0.299 193 F C 2.705 178.532 175.800 0.045 0.000 1.096 193 F CA 2.114 60.135 58.000 0.035 0.000 1.255 193 F CB -0.623 38.389 39.000 0.020 0.000 0.997 193 F HN 0.567 nan 8.300 nan 0.000 0.479 194 A N -1.013 121.936 122.820 0.215 0.000 1.883 194 A HA -0.275 4.045 4.320 0.000 0.000 0.217 194 A C 2.131 179.812 177.584 0.162 0.000 1.186 194 A CA 1.999 54.125 52.037 0.149 0.000 0.624 194 A CB -1.410 17.652 19.000 0.103 0.000 0.822 194 A HN 0.551 nan 8.150 nan 0.000 0.444 195 H N -1.261 117.825 119.070 0.027 0.000 2.289 195 H HA -0.179 4.377 4.556 0.000 0.000 0.296 195 H C 2.074 177.400 175.328 -0.003 0.000 1.091 195 H CA 1.555 57.606 56.048 0.005 0.000 1.274 195 H CB -0.046 29.709 29.762 -0.011 0.000 1.364 195 H HN 0.379 nan 8.280 nan 0.000 0.490 196 L N 1.409 122.642 121.223 0.015 0.000 2.046 196 L HA -0.158 4.182 4.340 0.000 0.000 0.208 196 L C 2.066 178.941 176.870 0.008 0.000 1.077 196 L CA 1.781 56.577 54.840 -0.073 0.000 0.747 196 L CB -0.490 41.483 42.059 -0.143 0.000 0.896 196 L HN 0.306 nan 8.230 nan 0.000 0.432 197 E N -0.536 119.710 120.200 0.076 0.000 2.077 197 E HA -0.218 4.132 4.350 0.000 0.000 0.193 197 E C 2.202 178.820 176.600 0.030 0.000 0.989 197 E CA 1.162 57.603 56.400 0.067 0.000 0.800 197 E CB -0.330 29.425 29.700 0.091 0.000 0.746 197 E HN 0.665 nan 8.360 nan 0.000 0.452 198 A N 1.032 123.884 122.820 0.054 0.000 1.865 198 A HA -0.207 4.113 4.320 0.000 0.000 0.217 198 A C 2.181 179.789 177.584 0.040 0.000 1.191 198 A CA 1.446 53.516 52.037 0.055 0.000 0.623 198 A CB -0.643 18.419 19.000 0.103 0.000 0.826 198 A HN 0.165 nan 8.150 nan 0.000 0.444 199 I N -0.287 120.299 120.570 0.026 0.000 2.353 199 I HA -0.173 3.997 4.170 0.000 0.000 0.248 199 I C 2.823 178.936 176.117 -0.007 0.000 1.119 199 I CA 0.993 62.295 61.300 0.003 0.000 1.417 199 I CB -0.298 37.669 38.000 -0.054 0.000 1.078 199 I HN 0.303 nan 8.210 nan 0.000 0.421 200 A N 0.249 123.057 122.820 -0.019 0.000 2.015 200 A HA -0.221 4.099 4.320 0.000 0.000 0.219 200 A C 2.319 179.879 177.584 -0.040 0.000 1.163 200 A CA 1.494 53.519 52.037 -0.020 0.000 0.646 200 A CB -0.606 18.390 19.000 -0.007 0.000 0.806 200 A HN 0.491 nan 8.150 nan 0.000 0.448 201 E N -0.601 119.545 120.200 -0.090 0.000 2.070 201 E HA -0.247 4.103 4.350 0.000 0.000 0.197 201 E C 0.828 177.232 176.600 -0.326 0.000 1.004 201 E CA 1.431 57.687 56.400 -0.238 0.000 0.805 201 E CB -0.149 29.334 29.700 -0.361 0.000 0.744 201 E HN 0.776 nan 8.360 nan 0.000 0.451 202 H N -0.893 118.194 119.070 0.029 0.000 2.505 202 H HA 0.246 4.802 4.556 0.000 0.000 0.286 202 H C -0.249 175.103 175.328 0.040 0.000 1.072 202 H CA -0.049 56.024 56.048 0.041 0.000 1.141 202 H CB 0.178 29.958 29.762 0.030 0.000 1.550 202 H HN 0.095 nan 8.280 nan 0.000 0.547 203 L N 1.717 122.986 121.223 0.076 0.000 2.322 203 L HA 0.214 4.554 4.340 0.000 0.000 0.279 203 L C 1.411 178.298 176.870 0.028 0.000 1.036 203 L CA -0.521 54.316 54.840 -0.004 0.000 0.807 203 L CB 1.181 43.218 42.059 -0.035 0.000 1.226 203 L HN 0.305 nan 8.230 nan 0.000 0.433 204 H N 2.575 121.668 119.070 0.037 0.000 2.923 204 H HA 0.315 4.872 4.556 0.000 0.000 0.268 204 H C -0.074 175.270 175.328 0.026 0.000 1.148 204 H CA -0.402 55.663 56.048 0.028 0.000 1.146 204 H CB 0.239 30.019 29.762 0.029 0.000 1.607 204 H HN 0.520 nan 8.280 nan 0.000 0.566 205 I N -0.571 119.901 120.570 -0.164 0.000 2.577 205 I HA 0.553 4.723 4.170 0.000 0.000 0.305 205 I C -2.611 173.493 176.117 -0.022 0.000 0.986 205 I CA -2.839 58.423 61.300 -0.064 0.000 1.189 205 I CB 1.475 39.418 38.000 -0.095 0.000 1.355 205 I HN -0.299 nan 8.210 nan 0.000 0.476 206 P HA 0.137 nan 4.420 nan 0.000 0.265 206 P C -0.834 176.465 177.300 -0.001 0.000 1.187 206 P CA 0.286 63.384 63.100 -0.003 0.000 0.766 206 P CB 0.424 32.116 31.700 -0.012 0.000 0.820 207 L N 2.800 124.019 121.223 -0.006 0.000 2.334 207 L HA 0.610 4.950 4.340 0.000 0.000 0.275 207 L C 0.517 177.382 176.870 -0.008 0.000 1.036 207 L CA -0.745 54.089 54.840 -0.010 0.000 0.807 207 L CB 1.248 43.293 42.059 -0.023 0.000 1.231 207 L HN 0.357 nan 8.230 nan 0.000 0.438 208 M N 2.971 122.567 119.600 -0.006 0.000 2.393 208 M HA 0.536 5.016 4.480 0.000 0.000 0.316 208 M C -2.011 174.262 176.300 -0.045 0.000 1.087 208 M CA -0.708 54.586 55.300 -0.008 0.000 0.937 208 M CB 1.986 34.606 32.600 0.033 0.000 1.668 208 M HN 0.344 nan 8.290 nan 0.000 0.438 209 L N 5.075 126.251 121.223 -0.078 0.000 2.341 209 L HA 0.561 4.902 4.340 0.000 0.000 0.278 209 L C -0.927 175.858 176.870 -0.143 0.000 1.005 209 L CA -0.483 54.290 54.840 -0.111 0.000 0.818 209 L CB 2.189 44.169 42.059 -0.132 0.000 1.259 209 L HN 0.527 nan 8.230 nan 0.000 0.418 210 V N 2.826 122.637 119.914 -0.171 0.000 2.304 210 V HA 0.260 4.380 4.120 0.000 0.000 0.269 210 V C 1.053 176.941 176.094 -0.344 0.000 1.036 210 V CA 0.138 62.256 62.300 -0.303 0.000 0.840 210 V CB 0.783 32.415 31.823 -0.319 0.000 1.036 210 V HN 0.986 nan 8.190 nan 0.000 0.466 211 T N 0.328 114.696 114.554 -0.310 0.000 3.040 211 T HA 0.021 4.371 4.350 0.000 0.000 0.252 211 T C 0.743 175.427 174.700 -0.026 0.000 1.064 211 T CA 0.137 62.151 62.100 -0.144 0.000 1.110 211 T CB -0.255 68.564 68.868 -0.082 0.000 0.921 211 T HN 0.469 nan 8.240 nan 0.000 0.480 212 Y N 1.759 122.064 120.300 0.009 0.000 3.305 212 Y HA -0.075 4.475 4.550 0.000 0.000 0.212 212 Y C 1.495 177.417 175.900 0.037 0.000 1.248 212 Y CA 0.520 58.637 58.100 0.028 0.000 1.359 212 Y CB -2.265 36.220 38.460 0.041 0.000 1.407 212 Y HN 0.687 nan 8.280 nan 0.000 0.572 213 G N -0.393 108.488 108.800 0.135 0.000 2.166 213 G HA2 -0.422 3.539 3.960 0.000 0.000 0.260 213 G HA3 -0.422 3.539 3.960 0.000 0.000 0.260 213 G C 0.236 175.189 174.900 0.089 0.000 0.986 213 G CA 0.178 45.343 45.100 0.108 0.000 0.683 213 G HN 0.772 nan 8.290 nan 0.000 0.527 214 N N 0.962 119.710 118.700 0.079 0.000 2.332 214 N HA 0.153 4.894 4.740 0.000 0.000 0.274 214 N C -0.551 174.986 175.510 0.046 0.000 1.351 214 N CA -0.806 52.278 53.050 0.056 0.000 0.875 214 N CB 0.929 39.434 38.487 0.031 0.000 1.140 214 N HN 0.176 nan 8.380 nan 0.000 0.489 215 P HA -0.019 nan 4.420 nan 0.000 0.236 215 P C 0.490 177.833 177.300 0.071 0.000 1.177 215 P CA 0.891 64.028 63.100 0.061 0.000 0.773 215 P CB 0.268 32.002 31.700 0.057 0.000 0.878 216 Q N -0.709 119.126 119.800 0.057 0.000 2.482 216 Q HA 0.108 4.448 4.340 0.000 0.000 0.209 216 Q C 0.862 176.882 176.000 0.033 0.000 0.961 216 Q CA 0.548 56.396 55.803 0.074 0.000 0.945 216 Q CB -0.154 28.617 28.738 0.055 0.000 1.012 216 Q HN 0.338 nan 8.270 nan 0.000 0.515 217 L N 0.064 121.269 121.223 -0.030 0.000 3.202 217 L HA 0.267 4.608 4.340 0.000 0.000 0.278 217 L C -0.163 176.732 176.870 0.043 0.000 1.268 217 L CA -0.108 54.617 54.840 -0.191 0.000 1.034 217 L CB 0.616 42.494 42.059 -0.301 0.000 1.407 217 L HN -0.105 nan 8.230 nan 0.000 0.581 218 R N 1.573 122.172 120.500 0.165 0.000 2.565 218 R HA 0.263 4.603 4.340 0.000 0.000 0.286 218 R C -0.844 175.581 176.300 0.209 0.000 1.256 218 R CA -0.114 56.086 56.100 0.168 0.000 1.238 218 R CB 0.291 30.661 30.300 0.116 0.000 1.153 218 R HN -0.028 nan 8.270 nan 0.000 0.553 219 D N 1.643 122.193 120.400 0.250 0.000 2.296 219 D HA 0.029 4.669 4.640 0.000 0.000 0.224 219 D C -0.177 176.223 176.300 0.166 0.000 1.324 219 D CA -0.279 53.829 54.000 0.181 0.000 0.940 219 D CB 0.840 41.724 40.800 0.141 0.000 1.492 219 D HN 0.155 nan 8.370 nan 0.000 0.531 220 D N 1.768 122.236 120.400 0.113 0.000 2.092 220 D HA -0.118 4.522 4.640 0.000 0.000 0.193 220 D C 1.999 178.318 176.300 0.031 0.000 0.994 220 D CA 1.692 55.741 54.000 0.082 0.000 0.828 220 D CB 0.045 40.879 40.800 0.057 0.000 0.963 220 D HN 0.532 nan 8.370 nan 0.000 0.450 221 A N 0.770 123.594 122.820 0.006 0.000 1.883 221 A HA -0.241 4.080 4.320 0.000 0.000 0.217 221 A C 2.207 179.784 177.584 -0.012 0.000 1.186 221 A CA 2.018 54.044 52.037 -0.018 0.000 0.624 221 A CB -0.611 18.370 19.000 -0.031 0.000 0.822 221 A HN 0.165 nan 8.150 nan 0.000 0.444 222 R N -0.438 120.051 120.500 -0.018 0.000 2.081 222 R HA -0.066 4.275 4.340 0.000 0.000 0.235 222 R C 2.049 178.417 176.300 0.114 0.000 1.131 222 R CA 1.466 57.531 56.100 -0.058 0.000 0.960 222 R CB -0.421 29.695 30.300 -0.307 0.000 0.856 222 R HN 0.542 nan 8.270 nan 0.000 0.436 223 L N 0.160 121.523 121.223 0.233 0.000 2.012 223 L HA -0.172 4.169 4.340 0.000 0.000 0.210 223 L C 2.733 179.651 176.870 0.079 0.000 1.073 223 L CA 1.530 56.494 54.840 0.207 0.000 0.748 223 L CB -0.628 41.504 42.059 0.121 0.000 0.891 223 L HN 0.307 nan 8.230 nan 0.000 0.431 224 A N -0.202 122.634 122.820 0.026 0.000 1.933 224 A HA -0.181 4.139 4.320 0.000 0.000 0.218 224 A C 2.387 179.971 177.584 0.001 0.000 1.175 224 A CA 1.289 53.319 52.037 -0.012 0.000 0.628 224 A CB -0.479 18.491 19.000 -0.051 0.000 0.814 224 A HN 0.305 nan 8.150 nan 0.000 0.444 225 R N -0.555 119.949 120.500 0.007 0.000 2.127 225 R HA -0.054 4.286 4.340 0.000 0.000 0.238 225 R C 1.490 177.801 176.300 0.019 0.000 1.134 225 R CA 1.216 57.319 56.100 0.005 0.000 0.975 225 R CB -0.496 29.798 30.300 -0.009 0.000 0.865 225 R HN 0.531 nan 8.270 nan 0.000 0.447 226 L N -0.457 120.792 121.223 0.043 0.000 2.599 226 L HA 0.107 4.447 4.340 0.000 0.000 0.230 226 L C 1.221 178.105 176.870 0.024 0.000 1.141 226 L CA 0.547 55.413 54.840 0.044 0.000 0.877 226 L CB 0.120 42.231 42.059 0.087 0.000 1.009 226 L HN 0.440 nan 8.230 nan 0.000 0.447 227 G N -0.501 108.309 108.800 0.016 0.000 2.179 227 G HA2 -0.233 3.728 3.960 0.000 0.000 0.220 227 G HA3 -0.233 3.728 3.960 0.000 0.000 0.220 227 G C 0.238 175.137 174.900 -0.001 0.000 0.990 227 G CA -0.135 44.970 45.100 0.009 0.000 0.646 227 G HN 0.056 nan 8.290 nan 0.000 0.517 228 V N 1.924 121.836 119.914 -0.004 0.000 2.521 228 V HA 0.336 4.456 4.120 0.000 0.000 0.286 228 V C 1.528 177.606 176.094 -0.027 0.000 1.034 228 V CA 0.214 62.502 62.300 -0.021 0.000 1.045 228 V CB 1.265 33.069 31.823 -0.032 0.000 0.974 228 V HN 0.334 nan 8.190 nan 0.000 0.480 229 R N 3.015 123.504 120.500 -0.018 0.000 2.316 229 R HA 0.309 4.649 4.340 0.000 0.000 0.201 229 R C -0.462 175.870 176.300 0.052 0.000 0.888 229 R CA 0.382 56.488 56.100 0.011 0.000 1.041 229 R CB 1.043 31.343 30.300 0.000 0.000 1.115 229 R HN 0.520 nan 8.270 nan 0.000 0.559 230 V N 1.541 121.460 119.914 0.009 0.000 2.668 230 V HA 0.361 4.482 4.120 0.000 0.000 0.304 230 V C -0.556 175.494 176.094 -0.074 0.000 1.071 230 V CA -0.894 61.421 62.300 0.025 0.000 0.894 230 V CB 2.737 34.624 31.823 0.107 0.000 1.008 230 V HN -0.269 nan 8.190 nan 0.000 0.425 231 V N 5.051 124.856 119.914 -0.182 0.000 2.495 231 V HA 0.507 4.628 4.120 0.000 0.000 0.298 231 V C -0.253 175.742 176.094 -0.165 0.000 1.031 231 V CA -0.684 61.465 62.300 -0.252 0.000 0.871 231 V CB 2.102 33.631 31.823 -0.490 0.000 0.988 231 V HN 0.604 nan 8.190 nan 0.000 0.432 232 V N 4.804 124.633 119.914 -0.143 0.000 2.311 232 V HA 0.267 4.388 4.120 0.000 0.000 0.275 232 V C 0.723 176.705 176.094 -0.186 0.000 1.022 232 V CA -0.340 61.870 62.300 -0.151 0.000 0.830 232 V CB 1.000 32.712 31.823 -0.184 0.000 1.012 232 V HN 0.950 nan 8.190 nan 0.000 0.452 233 N N 3.352 121.999 118.700 -0.090 0.000 2.463 233 N HA 0.375 5.116 4.740 0.000 0.000 0.181 233 N C 0.756 176.225 175.510 -0.067 0.000 1.078 233 N CA 0.785 53.811 53.050 -0.040 0.000 0.902 233 N CB 0.495 39.036 38.487 0.090 0.000 0.970 233 N HN 0.913 nan 8.380 nan 0.000 0.451 234 G N -0.879 107.797 108.800 -0.207 0.000 2.340 234 G HA2 -0.063 3.897 3.960 0.000 0.000 0.282 234 G HA3 -0.063 3.897 3.960 0.000 0.000 0.282 234 G C -1.527 173.089 174.900 -0.473 0.000 1.312 234 G CA -0.829 44.177 45.100 -0.157 0.000 0.942 234 G HN 0.262 nan 8.290 nan 0.000 0.495 235 H N 0.268 119.291 119.070 -0.078 0.000 2.587 235 H HA 0.472 5.029 4.556 0.000 0.000 0.245 235 H C 1.730 176.744 175.328 -0.523 0.000 1.238 235 H CA 0.486 56.378 56.048 -0.260 0.000 0.963 235 H CB 0.622 30.193 29.762 -0.319 0.000 1.904 235 H HN 0.759 nan 8.280 nan 0.000 0.584 236 A N 1.147 123.864 122.820 -0.172 0.000 1.948 236 A HA -0.184 4.136 4.320 0.000 0.000 0.220 236 A C 2.538 180.130 177.584 0.013 0.000 1.177 236 A CA 1.818 53.842 52.037 -0.022 0.000 0.636 236 A CB -0.403 18.659 19.000 0.104 0.000 0.815 236 A HN 0.472 nan 8.150 nan 0.000 0.449 237 A N -1.796 121.048 122.820 0.039 0.000 1.933 237 A HA -0.122 4.199 4.320 0.000 0.000 0.218 237 A C 2.120 179.781 177.584 0.128 0.000 1.175 237 A CA 1.703 53.813 52.037 0.122 0.000 0.628 237 A CB -0.728 18.377 19.000 0.176 0.000 0.814 237 A HN 0.703 nan 8.150 nan 0.000 0.444 238 Y N -0.418 119.804 120.300 -0.130 0.000 2.163 238 Y HA -0.179 4.371 4.550 0.000 0.000 0.288 238 Y C 1.917 177.771 175.900 -0.077 0.000 1.136 238 Y CA 1.600 59.478 58.100 -0.369 0.000 1.147 238 Y CB -0.444 37.597 38.460 -0.698 0.000 0.987 238 Y HN 0.302 nan 8.280 nan 0.000 0.509 239 F N -0.155 119.772 119.950 -0.039 0.000 2.202 239 F HA -0.183 4.344 4.527 0.000 0.000 0.301 239 F C 2.570 178.313 175.800 -0.096 0.000 1.082 239 F CA 0.839 58.800 58.000 -0.064 0.000 1.313 239 F CB -1.621 37.396 39.000 0.029 0.000 1.024 239 F HN 0.158 nan 8.300 nan 0.000 0.495 240 A N -0.172 122.723 122.820 0.125 0.000 1.929 240 A HA 0.094 4.414 4.320 0.000 0.000 0.216 240 A C 2.475 180.069 177.584 0.015 0.000 1.176 240 A CA 1.444 53.528 52.037 0.079 0.000 0.628 240 A CB -1.111 17.942 19.000 0.089 0.000 0.816 240 A HN 0.266 nan 8.150 nan 0.000 0.444 241 A N 0.406 123.190 122.820 -0.060 0.000 1.877 241 A HA -0.050 4.270 4.320 0.000 0.000 0.216 241 A C 2.020 179.516 177.584 -0.147 0.000 1.186 241 A CA 1.552 53.528 52.037 -0.102 0.000 0.620 241 A CB -0.531 18.374 19.000 -0.159 0.000 0.822 241 A HN 0.402 nan 8.150 nan 0.000 0.443 242 I N -0.003 120.412 120.570 -0.257 0.000 2.091 242 I HA -0.256 3.914 4.170 0.000 0.000 0.239 242 I C 2.420 178.540 176.117 0.006 0.000 1.061 242 I CA 2.213 63.430 61.300 -0.137 0.000 1.317 242 I CB -1.290 36.646 38.000 -0.106 0.000 1.031 242 I HN 0.312 nan 8.210 nan 0.000 0.401 243 K N 1.526 121.944 120.400 0.031 0.000 2.074 243 K HA -0.148 4.172 4.320 0.000 0.000 0.209 243 K C 2.112 178.776 176.600 0.108 0.000 1.048 243 K CA 1.876 58.210 56.287 0.078 0.000 0.926 243 K CB -0.491 32.040 32.500 0.052 0.000 0.713 243 K HN 0.312 nan 8.250 nan 0.000 0.444 244 A N -0.426 122.430 122.820 0.061 0.000 1.902 244 A HA -0.154 4.166 4.320 0.000 0.000 0.217 244 A C 2.264 179.876 177.584 0.046 0.000 1.181 244 A CA 2.284 54.353 52.037 0.054 0.000 0.623 244 A CB -1.142 17.879 19.000 0.035 0.000 0.818 244 A HN 0.461 nan 8.150 nan 0.000 0.443 245 T N -1.549 113.022 114.554 0.029 0.000 2.708 245 T HA -0.182 4.168 4.350 0.000 0.000 0.266 245 T C 1.765 176.470 174.700 0.008 0.000 1.037 245 T CA 1.670 63.772 62.100 0.004 0.000 1.146 245 T CB -0.485 68.370 68.868 -0.021 0.000 0.865 245 T HN 0.551 nan 8.240 nan 0.000 0.435 246 Y N 2.473 122.744 120.300 -0.049 0.000 2.053 246 Y HA -0.258 4.292 4.550 0.000 0.000 0.277 246 Y C 2.196 178.091 175.900 -0.008 0.000 1.159 246 Y CA 1.927 60.008 58.100 -0.033 0.000 1.125 246 Y CB -0.473 37.996 38.460 0.014 0.000 0.969 246 Y HN 0.146 nan 8.280 nan 0.000 0.492 247 D N -0.649 119.863 120.400 0.186 0.000 2.133 247 D HA -0.265 4.375 4.640 0.000 0.000 0.195 247 D C 2.421 178.706 176.300 -0.026 0.000 0.997 247 D CA 1.619 55.678 54.000 0.097 0.000 0.840 247 D CB -1.101 39.773 40.800 0.123 0.000 0.947 247 D HN 0.488 nan 8.370 nan 0.000 0.452 248 C N 0.290 119.573 119.300 -0.029 0.000 2.453 248 C HA -0.043 4.417 4.460 0.000 0.000 0.277 248 C C 2.792 177.729 174.990 -0.087 0.000 1.262 248 C CA 0.339 59.330 59.018 -0.044 0.000 1.718 248 C CB -1.182 26.543 27.740 -0.025 0.000 2.031 248 C HN 0.280 nan 8.230 nan 0.000 0.480 249 L N 0.760 121.901 121.223 -0.137 0.000 2.109 249 L HA -0.043 4.297 4.340 0.000 0.000 0.207 249 L C 3.014 179.759 176.870 -0.208 0.000 1.086 249 L CA 1.373 56.116 54.840 -0.161 0.000 0.760 249 L CB -0.891 41.059 42.059 -0.182 0.000 0.910 249 L HN 0.375 nan 8.230 nan 0.000 0.437 250 R N 1.472 121.775 120.500 -0.329 0.000 2.092 250 R HA -0.217 4.123 4.340 0.000 0.000 0.231 250 R C 2.030 178.243 176.300 -0.145 0.000 1.119 250 R CA 2.139 58.048 56.100 -0.319 0.000 0.970 250 R CB -0.082 29.881 30.300 -0.561 0.000 0.864 250 R HN 0.550 nan 8.270 nan 0.000 0.440 251 E N 0.476 120.615 120.200 -0.102 0.000 2.158 251 E HA -0.123 4.228 4.350 0.000 0.000 0.191 251 E C 1.624 178.196 176.600 -0.047 0.000 0.982 251 E CA 1.355 57.724 56.400 -0.052 0.000 0.823 251 E CB -0.212 29.472 29.700 -0.026 0.000 0.766 251 E HN 0.472 nan 8.360 nan 0.000 0.468 252 E N -0.006 120.159 120.200 -0.059 0.000 2.085 252 E HA -0.207 4.143 4.350 0.000 0.000 0.194 252 E C 2.116 178.688 176.600 -0.047 0.000 0.994 252 E CA 1.233 57.605 56.400 -0.048 0.000 0.801 252 E CB -0.072 29.597 29.700 -0.052 0.000 0.743 252 E HN 0.067 nan 8.360 nan 0.000 0.453 253 R N -0.177 120.284 120.500 -0.064 0.000 2.148 253 R HA -0.054 4.286 4.340 0.000 0.000 0.223 253 R C 1.117 177.396 176.300 -0.036 0.000 1.088 253 R CA 1.260 57.328 56.100 -0.054 0.000 0.985 253 R CB -0.258 29.999 30.300 -0.072 0.000 0.880 253 R HN 0.272 nan 8.270 nan 0.000 0.451 254 G N -1.784 106.996 108.800 -0.035 0.000 2.137 254 G HA2 -0.234 3.726 3.960 0.000 0.000 0.237 254 G HA3 -0.234 3.726 3.960 0.000 0.000 0.237 254 G C 0.121 175.012 174.900 -0.015 0.000 1.002 254 G CA 0.229 45.317 45.100 -0.020 0.000 0.702 254 G HN 0.642 nan 8.290 nan 0.000 0.515 255 A N -0.756 122.049 122.820 -0.025 0.000 2.332 255 A HA 0.771 5.091 4.320 0.000 0.000 0.258 255 A C 1.110 178.702 177.584 0.013 0.000 1.087 255 A CA 0.406 52.439 52.037 -0.007 0.000 0.802 255 A CB 1.109 20.098 19.000 -0.019 0.000 1.042 255 A HN 1.593 nan 8.150 nan 0.000 0.489 256 V N 0.851 120.786 119.914 0.035 0.000 2.999 256 V HA 0.379 4.499 4.120 0.000 0.000 0.307 256 V C 1.093 177.235 176.094 0.080 0.000 1.084 256 V CA 0.300 62.628 62.300 0.047 0.000 1.155 256 V CB 0.775 32.626 31.823 0.046 0.000 0.975 256 V HN 1.352 nan 8.190 nan 0.000 0.490 257 A N 4.771 127.637 122.820 0.077 0.000 2.445 257 A HA 0.433 4.753 4.320 0.000 0.000 0.242 257 A C 0.541 178.204 177.584 0.131 0.000 1.075 257 A CA 0.579 52.682 52.037 0.110 0.000 0.777 257 A CB 0.270 19.315 19.000 0.075 0.000 1.013 257 A HN 1.167 nan 8.150 nan 0.000 0.493 258 S N -0.004 115.811 115.700 0.190 0.000 2.576 258 S HA 0.183 4.653 4.470 0.000 0.000 0.276 258 S C 0.929 175.541 174.600 0.021 0.000 1.339 258 S CA -0.002 58.252 58.200 0.089 0.000 1.039 258 S CB 0.331 63.499 63.200 -0.053 0.000 0.902 258 S HN 0.710 nan 8.310 nan 0.000 0.516 259 D N 3.624 124.016 120.400 -0.014 0.000 2.305 259 D HA 0.015 4.655 4.640 0.000 0.000 0.206 259 D C 0.532 176.803 176.300 -0.048 0.000 0.974 259 D CA 0.203 54.190 54.000 -0.022 0.000 0.871 259 D CB -0.307 40.480 40.800 -0.022 0.000 0.947 259 D HN 0.418 nan 8.370 nan 0.000 0.516 260 L N 2.172 123.342 121.223 -0.088 0.000 2.426 260 L HA 0.158 4.498 4.340 0.000 0.000 0.271 260 L C 1.254 178.066 176.870 -0.097 0.000 1.169 260 L CA -0.528 54.245 54.840 -0.112 0.000 0.836 260 L CB 0.748 42.706 42.059 -0.169 0.000 1.112 260 L HN -0.020 nan 8.230 nan 0.000 0.465 261 T N -0.388 114.115 114.554 -0.085 0.000 2.795 261 T HA 0.135 4.485 4.350 0.000 0.000 0.314 261 T C 1.335 175.980 174.700 -0.092 0.000 1.069 261 T CA -0.135 61.925 62.100 -0.067 0.000 1.071 261 T CB 0.978 69.813 68.868 -0.054 0.000 0.988 261 T HN 0.685 nan 8.240 nan 0.000 0.543 262 A N 1.868 124.660 122.820 -0.046 0.000 1.903 262 A HA -0.139 4.181 4.320 0.000 0.000 0.219 262 A C 2.691 180.170 177.584 -0.175 0.000 1.191 262 A CA 2.649 54.667 52.037 -0.032 0.000 0.638 262 A CB -1.584 17.463 19.000 0.079 0.000 0.823 262 A HN 1.246 nan 8.150 nan 0.000 0.451 263 S N -0.551 114.992 115.700 -0.261 0.000 2.406 263 S HA -0.106 4.364 4.470 0.000 0.000 0.228 263 S C 1.661 175.961 174.600 -0.499 0.000 1.020 263 S CA 1.157 58.948 58.200 -0.682 0.000 0.965 263 S CB -0.363 62.495 63.200 -0.569 0.000 0.798 263 S HN 0.679 nan 8.310 nan 0.000 0.488 264 E N 0.826 120.851 120.200 -0.292 0.000 2.072 264 E HA -0.039 4.311 4.350 0.000 0.000 0.191 264 E C 1.977 178.422 176.600 -0.258 0.000 0.985 264 E CA 1.088 57.345 56.400 -0.239 0.000 0.801 264 E CB -0.237 29.358 29.700 -0.176 0.000 0.750 264 E HN 0.413 nan 8.360 nan 0.000 0.452 265 L N 0.532 121.609 121.223 -0.243 0.000 2.072 265 L HA -0.106 4.235 4.340 0.000 0.000 0.205 265 L C 2.175 178.966 176.870 -0.133 0.000 1.079 265 L CA 1.428 56.133 54.840 -0.225 0.000 0.752 265 L CB -0.173 41.770 42.059 -0.194 0.000 0.906 265 L HN -0.068 nan 8.230 nan 0.000 0.436 266 S N -0.303 115.301 115.700 -0.160 0.000 2.370 266 S HA -0.272 4.198 4.470 0.000 0.000 0.226 266 S C 1.957 176.492 174.600 -0.108 0.000 1.033 266 S CA 1.785 59.931 58.200 -0.089 0.000 1.011 266 S CB -0.377 62.688 63.200 -0.224 0.000 0.852 266 S HN 0.442 nan 8.310 nan 0.000 0.457 267 K N 1.715 121.974 120.400 -0.234 0.000 2.097 267 K HA -0.117 4.203 4.320 0.000 0.000 0.206 267 K C 2.184 178.702 176.600 -0.136 0.000 1.049 267 K CA 1.391 57.574 56.287 -0.174 0.000 0.933 267 K CB -0.160 32.221 32.500 -0.200 0.000 0.717 267 K HN 0.248 nan 8.250 nan 0.000 0.442 268 K N -0.195 120.062 120.400 -0.237 0.000 2.074 268 K HA -0.205 4.115 4.320 0.000 0.000 0.209 268 K C 1.255 177.707 176.600 -0.245 0.000 1.048 268 K CA 1.720 57.806 56.287 -0.336 0.000 0.926 268 K CB -0.194 31.951 32.500 -0.591 0.000 0.713 268 K HN 0.225 nan 8.250 nan 0.000 0.444 269 Y N 0.792 121.153 120.300 0.101 0.000 2.502 269 Y HA -0.012 4.538 4.550 0.000 0.000 0.295 269 Y C 1.990 177.918 175.900 0.047 0.000 1.193 269 Y CA 1.020 59.203 58.100 0.138 0.000 1.295 269 Y CB -0.187 38.310 38.460 0.063 0.000 1.059 269 Y HN 0.266 nan 8.280 nan 0.000 0.514 270 T N -4.137 110.510 114.554 0.155 0.000 3.129 270 T HA -0.022 4.328 4.350 0.000 0.000 0.251 270 T C 0.641 175.533 174.700 0.319 0.000 1.117 270 T CA -0.169 62.001 62.100 0.117 0.000 1.034 270 T CB -1.141 67.719 68.868 -0.013 0.000 0.968 270 T HN 0.376 nan 8.240 nan 0.000 0.526 271 F N 1.115 121.108 119.950 0.072 0.000 2.891 271 F HA -0.141 4.386 4.527 0.000 0.000 0.272 271 F C -1.375 174.475 175.800 0.083 0.000 1.004 271 F CA -0.576 57.442 58.000 0.029 0.000 0.938 271 F CB -1.312 37.680 39.000 -0.014 0.000 0.939 271 F HN 0.274 nan 8.300 nan 0.000 0.833 272 P HA -0.207 nan 4.420 nan 0.000 0.215 272 P C 1.151 178.521 177.300 0.115 0.000 1.153 272 P CA 2.124 65.325 63.100 0.168 0.000 0.853 272 P CB 0.170 31.903 31.700 0.055 0.000 0.788 273 E N 0.692 120.888 120.200 -0.007 0.000 2.077 273 E HA -0.202 4.149 4.350 0.000 0.000 0.193 273 E C 2.147 178.646 176.600 -0.169 0.000 0.989 273 E CA 1.272 57.622 56.400 -0.083 0.000 0.800 273 E CB -1.195 28.423 29.700 -0.136 0.000 0.746 273 E HN 0.465 nan 8.360 nan 0.000 0.452 274 E N -0.185 119.851 120.200 -0.273 0.000 2.051 274 E HA -0.222 4.128 4.350 0.000 0.000 0.192 274 E C 1.661 177.744 176.600 -0.862 0.000 0.991 274 E CA 0.995 57.003 56.400 -0.654 0.000 0.799 274 E CB -0.217 29.066 29.700 -0.696 0.000 0.748 274 E HN 0.351 nan 8.360 nan 0.000 0.449 275 Y N 0.470 120.583 120.300 -0.312 0.000 2.181 275 Y HA -0.199 4.351 4.550 0.000 0.000 0.288 275 Y C 2.572 178.538 175.900 0.110 0.000 1.146 275 Y CA 1.605 59.736 58.100 0.051 0.000 1.164 275 Y CB -0.415 38.252 38.460 0.346 0.000 0.982 275 Y HN 0.187 nan 8.280 nan 0.000 0.515 276 Q N 0.528 120.439 119.800 0.185 0.000 2.050 276 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 276 Q C 2.336 178.348 176.000 0.019 0.000 0.980 276 Q CA 1.937 57.794 55.803 0.090 0.000 0.840 276 Q CB -0.648 28.120 28.738 0.050 0.000 0.898 276 Q HN 0.379 nan 8.270 nan 0.000 0.424 277 A N -0.408 122.368 122.820 -0.074 0.000 1.908 277 A HA -0.180 4.140 4.320 0.000 0.000 0.218 277 A C 1.835 179.436 177.584 0.029 0.000 1.181 277 A CA 1.574 53.560 52.037 -0.086 0.000 0.627 277 A CB -1.227 17.665 19.000 -0.180 0.000 0.818 277 A HN 0.632 nan 8.150 nan 0.000 0.445 278 W N -0.447 120.852 121.300 -0.001 0.000 2.358 278 W HA -0.012 4.648 4.660 0.000 0.000 0.303 278 W C 2.827 179.373 176.519 0.044 0.000 1.208 278 W CA 0.685 58.057 57.345 0.045 0.000 1.274 278 W CB -1.256 28.335 29.460 0.218 0.000 1.138 278 W HN 0.450 nan 8.180 nan 0.000 0.515 279 A N 0.259 123.253 122.820 0.289 0.000 1.902 279 A HA -0.208 4.113 4.320 0.000 0.000 0.217 279 A C 2.191 179.797 177.584 0.037 0.000 1.181 279 A CA 1.959 54.082 52.037 0.143 0.000 0.623 279 A CB -0.858 18.170 19.000 0.046 0.000 0.818 279 A HN 0.249 nan 8.150 nan 0.000 0.443 280 R N -0.612 119.883 120.500 -0.007 0.000 2.082 280 R HA -0.198 4.142 4.340 0.000 0.000 0.234 280 R C 1.972 178.212 176.300 -0.100 0.000 1.136 280 R CA 1.963 58.027 56.100 -0.059 0.000 0.935 280 R CB -0.422 29.842 30.300 -0.061 0.000 0.842 280 R HN 0.493 nan 8.270 nan 0.000 0.430 281 D N -0.841 119.435 120.400 -0.207 0.000 2.144 281 D HA -0.166 4.475 4.640 0.000 0.000 0.199 281 D C 1.163 177.232 176.300 -0.385 0.000 0.984 281 D CA 1.343 55.096 54.000 -0.411 0.000 0.834 281 D CB 0.105 40.440 40.800 -0.775 0.000 0.955 281 D HN 0.330 nan 8.370 nan 0.000 0.465 282 Y N -1.423 118.955 120.300 0.129 0.000 2.444 282 Y HA 0.371 4.921 4.550 0.000 0.000 0.252 282 Y C 1.491 177.531 175.900 0.233 0.000 1.091 282 Y CA 0.052 58.238 58.100 0.144 0.000 1.276 282 Y CB 0.188 38.703 38.460 0.092 0.000 1.170 282 Y HN -0.107 nan 8.280 nan 0.000 0.517 283 M N -0.116 119.637 119.600 0.255 0.000 2.596 283 M HA 0.247 4.728 4.480 0.000 0.000 0.364 283 M C -0.819 175.265 176.300 -0.359 0.000 1.158 283 M CA 0.362 55.762 55.300 0.167 0.000 0.940 283 M CB 0.815 33.505 32.600 0.149 0.000 1.388 283 M HN -0.039 nan 8.290 nan 0.000 0.522 284 E N 0.856 120.901 120.200 -0.258 0.000 2.266 284 E HA 0.418 4.768 4.350 0.000 0.000 0.268 284 E C -0.576 175.902 176.600 -0.203 0.000 0.879 284 E CA -0.833 55.338 56.400 -0.383 0.000 0.762 284 E CB 3.212 32.793 29.700 -0.197 0.000 1.199 284 E HN -0.079 nan 8.360 nan 0.000 0.422 285 V N 3.199 122.985 119.914 -0.214 0.000 2.752 285 V HA -0.099 4.021 4.120 0.000 0.000 0.306 285 V C 0.816 176.927 176.094 0.028 0.000 1.099 285 V CA 0.400 62.724 62.300 0.039 0.000 1.240 285 V CB -0.245 31.599 31.823 0.035 0.000 0.887 285 V HN 0.564 nan 8.190 nan 0.000 0.499 286 K N 0.000 120.442 120.400 0.070 0.000 2.780 286 K HA 0.000 4.320 4.320 0.000 0.000 0.191 286 K CA 0.000 56.312 56.287 0.042 0.000 0.838 286 K CB 0.000 32.535 32.500 0.058 0.000 1.064 286 K HN 0.000 nan 8.250 nan 0.000 0.543