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 2cmh_1_C DATA FIRST_RESID 1 DATA SEQUENCE MWITQEITPY LRKEYTIEAK LLDVRSEHNI LEIFKSKDFG EIAMLNRQLL DATA SEQUENCE FKNFLHIESE LLAHMGGCTK KELKEVLIVD GFDLELAHQL FKYDTHIDFV DATA SEQUENCE QADEKILDSF ISFFPHFHEV KNNKNFTHAK QLLDLDIKKY DLIFCLQEPD DATA SEQUENCE IHRIDGLKRM LKEDGVFISV AKHPLLEHVS MQNALKNMGG VFSVAMPFVA DATA SEQUENCE PLRILSNKGY IYASFKTHPL KDLMTPKIEA LTSVRYYNED IHRAAFALPK DATA SEQUENCE NLQEVFKDNI KS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.249 55.300 -0.085 0.000 0.988 1 M CB 0.000 32.547 32.600 -0.088 0.000 1.302 2 W N 1.238 122.528 121.300 -0.016 0.000 3.005 2 W HA 0.803 5.463 4.660 -0.000 0.000 0.343 2 W C -2.162 174.309 176.519 -0.080 0.000 1.243 2 W CA -0.911 56.417 57.345 -0.027 0.000 1.186 2 W CB 0.411 29.869 29.460 -0.002 0.000 1.453 2 W HN 0.752 nan 8.180 nan 0.000 0.575 3 I N -0.355 120.374 120.570 0.266 0.000 3.145 3 I HA 0.926 5.095 4.170 -0.001 0.000 0.313 3 I C -0.346 175.948 176.117 0.295 0.000 1.122 3 I CA -1.063 60.294 61.300 0.095 0.000 0.987 3 I CB 1.983 39.783 38.000 -0.332 0.000 1.236 3 I HN 0.463 nan 8.210 nan 0.000 0.453 4 T N 0.439 115.125 114.554 0.220 0.000 2.912 4 T HA 0.758 5.108 4.350 -0.001 0.000 0.299 4 T C -1.147 173.655 174.700 0.170 0.000 1.052 4 T CA -0.723 61.510 62.100 0.221 0.000 0.996 4 T CB 1.616 70.604 68.868 0.199 0.000 1.070 4 T HN 0.996 nan 8.240 nan 0.000 0.465 5 Q N 0.953 120.868 119.800 0.192 0.000 2.356 5 Q HA 0.577 4.916 4.340 -0.001 0.000 0.270 5 Q C -1.296 174.766 176.000 0.104 0.000 1.058 5 Q CA -0.963 54.928 55.803 0.148 0.000 0.802 5 Q CB 2.127 30.984 28.738 0.199 0.000 1.303 5 Q HN 0.705 nan 8.270 nan 0.000 0.444 6 E N 3.003 123.241 120.200 0.064 0.000 2.105 6 E HA 0.153 4.503 4.350 -0.001 0.000 0.285 6 E C 0.154 176.777 176.600 0.039 0.000 1.055 6 E CA -0.259 56.163 56.400 0.037 0.000 0.843 6 E CB 0.608 30.314 29.700 0.011 0.000 1.067 6 E HN 0.762 nan 8.360 nan 0.000 0.398 7 I N -0.469 120.127 120.570 0.042 0.000 3.645 7 I HA 0.172 4.342 4.170 -0.001 0.000 0.300 7 I C 0.405 176.537 176.117 0.024 0.000 1.260 7 I CA 0.403 61.727 61.300 0.040 0.000 1.365 7 I CB 0.785 38.814 38.000 0.048 0.000 1.077 7 I HN 0.190 nan 8.210 nan 0.000 0.439 8 T N 0.393 114.958 114.554 0.019 0.000 2.840 8 T HA 0.369 4.718 4.350 -0.001 0.000 0.317 8 T C -2.449 172.237 174.700 -0.024 0.000 1.401 8 T CA -0.653 61.458 62.100 0.018 0.000 1.028 8 T CB 2.022 70.925 68.868 0.057 0.000 1.317 8 T HN -0.252 nan 8.240 nan 0.000 0.495 9 P HA 0.029 nan 4.420 nan 0.000 0.225 9 P C 0.077 177.123 177.300 -0.423 0.000 1.148 9 P CA 1.049 63.988 63.100 -0.269 0.000 0.779 9 P CB 0.067 31.550 31.700 -0.361 0.000 0.780 10 Y N -2.308 117.990 120.300 -0.003 0.000 2.557 10 Y HA 0.413 4.962 4.550 -0.000 0.000 0.247 10 Y C 0.388 176.282 175.900 -0.010 0.000 1.164 10 Y CA -0.543 57.553 58.100 -0.006 0.000 1.218 10 Y CB 0.606 39.062 38.460 -0.007 0.000 1.210 10 Y HN -0.172 nan 8.280 nan 0.000 0.529 11 L N 0.598 121.873 121.223 0.085 0.000 2.505 11 L HA 0.589 4.929 4.340 -0.001 0.000 0.266 11 L C -1.052 175.831 176.870 0.021 0.000 0.954 11 L CA -0.949 53.921 54.840 0.049 0.000 0.852 11 L CB 1.356 43.444 42.059 0.048 0.000 1.282 11 L HN -0.041 nan 8.230 nan 0.000 0.403 12 R N 3.372 123.876 120.500 0.006 0.000 2.919 12 R HA 0.723 5.063 4.340 -0.001 0.000 0.260 12 R C -1.083 175.204 176.300 -0.021 0.000 1.067 12 R CA -1.147 54.957 56.100 0.006 0.000 1.003 12 R CB 2.246 32.546 30.300 0.000 0.000 1.192 12 R HN 0.469 nan 8.270 nan 0.000 0.488 13 K N 1.159 121.552 120.400 -0.012 0.000 2.378 13 K HA 0.295 4.614 4.320 -0.001 0.000 0.252 13 K C -1.088 175.423 176.600 -0.149 0.000 0.931 13 K CA -0.621 55.590 56.287 -0.127 0.000 0.794 13 K CB 2.479 34.904 32.500 -0.125 0.000 1.181 13 K HN 0.452 nan 8.250 nan 0.000 0.425 14 E N 2.240 122.273 120.200 -0.279 0.000 2.176 14 E HA 0.249 4.598 4.350 -0.001 0.000 0.267 14 E C -1.360 175.085 176.600 -0.259 0.000 0.893 14 E CA -0.671 55.623 56.400 -0.177 0.000 0.761 14 E CB 1.341 30.881 29.700 -0.266 0.000 1.133 14 E HN 0.365 nan 8.360 nan 0.000 0.409 15 Y N 0.898 121.268 120.300 0.117 0.000 2.328 15 Y HA 0.204 4.754 4.550 -0.000 0.000 0.337 15 Y C 0.413 176.417 175.900 0.174 0.000 0.966 15 Y CA -0.714 57.482 58.100 0.160 0.000 1.136 15 Y CB 1.847 40.416 38.460 0.182 0.000 1.170 15 Y HN 0.286 nan 8.280 nan 0.000 0.470 16 T N 5.896 120.620 114.554 0.283 0.000 2.794 16 T HA 0.464 4.814 4.350 -0.001 0.000 0.296 16 T C -0.305 174.530 174.700 0.225 0.000 0.949 16 T CA -0.209 62.040 62.100 0.248 0.000 1.101 16 T CB -0.409 68.562 68.868 0.172 0.000 0.905 16 T HN 0.466 nan 8.240 nan 0.000 0.516 17 I N 0.243 120.917 120.570 0.173 0.000 2.646 17 I HA 0.669 4.839 4.170 -0.001 0.000 0.299 17 I C 0.432 176.623 176.117 0.123 0.000 1.036 17 I CA -0.885 60.504 61.300 0.147 0.000 1.074 17 I CB 1.922 39.975 38.000 0.088 0.000 1.258 17 I HN 0.177 nan 8.210 nan 0.000 0.430 18 E N 3.139 123.415 120.200 0.126 0.000 2.447 18 E HA 0.620 4.970 4.350 -0.001 0.000 0.195 18 E C 0.022 176.675 176.600 0.088 0.000 1.028 18 E CA 0.702 57.158 56.400 0.094 0.000 0.876 18 E CB 0.523 30.271 29.700 0.080 0.000 0.885 18 E HN 0.872 nan 8.360 nan 0.000 0.500 19 A N -0.088 122.808 122.820 0.127 0.000 2.549 19 A HA 0.448 4.767 4.320 -0.001 0.000 0.291 19 A C -1.520 176.165 177.584 0.169 0.000 1.034 19 A CA -0.884 51.220 52.037 0.111 0.000 0.655 19 A CB 0.863 19.898 19.000 0.059 0.000 1.299 19 A HN -0.024 nan 8.150 nan 0.000 0.427 20 K N 1.411 121.862 120.400 0.086 0.000 2.339 20 K HA 0.634 4.954 4.320 -0.001 0.000 0.264 20 K C -0.260 176.262 176.600 -0.131 0.000 0.986 20 K CA -0.623 55.638 56.287 -0.044 0.000 0.866 20 K CB 0.558 33.032 32.500 -0.044 0.000 1.103 20 K HN 0.622 nan 8.250 nan 0.000 0.441 21 L N 3.950 125.055 121.223 -0.197 0.000 2.298 21 L HA 0.268 4.608 4.340 -0.001 0.000 0.209 21 L C 0.577 177.317 176.870 -0.216 0.000 1.084 21 L CA 0.260 55.001 54.840 -0.166 0.000 0.816 21 L CB 0.136 42.118 42.059 -0.130 0.000 0.967 21 L HN 0.506 nan 8.230 nan 0.000 0.460 22 L N -0.757 120.277 121.223 -0.314 0.000 2.506 22 L HA 0.497 4.837 4.340 -0.001 0.000 0.257 22 L C -2.155 174.502 176.870 -0.354 0.000 0.964 22 L CA -0.604 54.052 54.840 -0.306 0.000 0.836 22 L CB 2.784 44.651 42.059 -0.319 0.000 1.384 22 L HN -0.178 nan 8.230 nan 0.000 0.410 23 D N 2.826 123.060 120.400 -0.277 0.000 2.763 23 D HA 0.493 5.133 4.640 -0.001 0.000 0.235 23 D C -1.693 174.483 176.300 -0.207 0.000 1.334 23 D CA -0.041 53.807 54.000 -0.253 0.000 0.950 23 D CB 2.286 42.967 40.800 -0.199 0.000 1.433 23 D HN 0.325 nan 8.370 nan 0.000 0.580 24 V N 1.537 121.320 119.914 -0.219 0.000 2.532 24 V HA 0.630 4.749 4.120 -0.001 0.000 0.294 24 V C -0.274 175.731 176.094 -0.149 0.000 1.036 24 V CA -0.934 61.263 62.300 -0.173 0.000 0.876 24 V CB 1.252 32.961 31.823 -0.190 0.000 1.012 24 V HN 0.333 nan 8.190 nan 0.000 0.432 25 R N 2.320 122.759 120.500 -0.101 0.000 2.486 25 R HA 0.832 5.172 4.340 -0.001 0.000 0.286 25 R C 0.006 176.284 176.300 -0.038 0.000 0.999 25 R CA -0.302 55.755 56.100 -0.071 0.000 0.993 25 R CB 1.967 32.233 30.300 -0.056 0.000 1.084 25 R HN 0.844 nan 8.270 nan 0.000 0.487 26 S N -0.235 115.460 115.700 -0.007 0.000 2.715 26 S HA 0.158 4.628 4.470 -0.001 0.000 0.307 26 S C 0.244 174.879 174.600 0.058 0.000 1.119 26 S CA -0.754 57.470 58.200 0.040 0.000 0.937 26 S CB 1.320 64.570 63.200 0.082 0.000 1.150 26 S HN 0.593 nan 8.310 nan 0.000 0.521 27 E N 0.764 121.021 120.200 0.096 0.000 2.505 27 E HA 0.017 4.367 4.350 -0.001 0.000 0.197 27 E C 0.026 176.668 176.600 0.070 0.000 1.111 27 E CA 0.805 57.254 56.400 0.082 0.000 0.887 27 E CB -0.139 29.635 29.700 0.123 0.000 0.913 27 E HN 0.634 nan 8.360 nan 0.000 0.517 28 H N -1.907 117.190 119.070 0.044 0.000 3.640 28 H HA 0.205 4.761 4.556 -0.001 0.000 0.240 28 H C 0.036 175.405 175.328 0.068 0.000 1.003 28 H CA -0.169 55.916 56.048 0.061 0.000 1.082 28 H CB 0.701 30.516 29.762 0.089 0.000 1.327 28 H HN -0.082 nan 8.280 nan 0.000 0.692 29 N N 0.468 119.268 118.700 0.166 0.000 2.455 29 N HA 0.384 5.123 4.740 -0.001 0.000 0.278 29 N C -1.582 173.922 175.510 -0.010 0.000 1.291 29 N CA -0.617 52.483 53.050 0.083 0.000 0.780 29 N CB 3.265 41.808 38.487 0.094 0.000 1.520 29 N HN 0.033 nan 8.380 nan 0.000 0.486 30 I N 0.955 121.489 120.570 -0.062 0.000 2.534 30 I HA 0.524 4.694 4.170 -0.001 0.000 0.288 30 I C -1.955 174.060 176.117 -0.171 0.000 1.077 30 I CA -0.724 60.514 61.300 -0.103 0.000 1.051 30 I CB 1.539 39.497 38.000 -0.070 0.000 1.234 30 I HN 0.418 nan 8.210 nan 0.000 0.425 31 L N 7.294 128.369 121.223 -0.246 0.000 2.381 31 L HA 0.727 5.066 4.340 -0.001 0.000 0.268 31 L C -1.346 175.304 176.870 -0.367 0.000 0.997 31 L CA 0.114 54.746 54.840 -0.347 0.000 0.818 31 L CB 2.007 43.746 42.059 -0.533 0.000 1.310 31 L HN 0.719 nan 8.230 nan 0.000 0.416 32 E N 4.873 124.832 120.200 -0.402 0.000 2.278 32 E HA 0.461 4.810 4.350 -0.001 0.000 0.272 32 E C -1.495 174.685 176.600 -0.700 0.000 0.890 32 E CA -0.593 55.485 56.400 -0.538 0.000 0.770 32 E CB 2.295 31.703 29.700 -0.487 0.000 1.212 32 E HN 0.390 nan 8.360 nan 0.000 0.415 33 I N 2.960 123.084 120.570 -0.744 0.000 2.377 33 I HA 0.374 4.544 4.170 -0.001 0.000 0.293 33 I C -0.681 175.031 176.117 -0.674 0.000 0.987 33 I CA -0.220 60.710 61.300 -0.617 0.000 1.185 33 I CB 0.365 38.096 38.000 -0.449 0.000 1.341 33 I HN 0.367 nan 8.210 nan 0.000 0.455 34 F N 3.998 123.884 119.950 -0.106 0.000 2.538 34 F HA 0.532 5.059 4.527 -0.000 0.000 0.325 34 F C 0.449 176.267 175.800 0.030 0.000 1.066 34 F CA -0.965 57.015 58.000 -0.032 0.000 0.946 34 F CB 1.413 40.406 39.000 -0.013 0.000 1.199 34 F HN 0.220 nan 8.300 nan 0.000 0.473 35 K N 1.510 122.051 120.400 0.235 0.000 2.248 35 K HA 0.423 4.742 4.320 -0.001 0.000 0.281 35 K C -0.758 175.965 176.600 0.205 0.000 1.054 35 K CA -0.105 56.288 56.287 0.176 0.000 0.903 35 K CB 1.287 33.854 32.500 0.112 0.000 1.077 35 K HN 0.651 nan 8.250 nan 0.000 0.474 36 S N 2.978 118.811 115.700 0.222 0.000 2.473 36 S HA 0.192 4.661 4.470 -0.001 0.000 0.307 36 S C 0.646 175.335 174.600 0.148 0.000 1.094 36 S CA -0.691 57.650 58.200 0.236 0.000 1.070 36 S CB 1.506 64.943 63.200 0.395 0.000 1.019 36 S HN 0.743 nan 8.310 nan 0.000 0.480 37 K N 2.794 123.256 120.400 0.103 0.000 2.365 37 K HA -0.008 4.312 4.320 -0.001 0.000 0.199 37 K C 0.677 177.259 176.600 -0.030 0.000 1.045 37 K CA 1.427 57.737 56.287 0.038 0.000 0.962 37 K CB 0.102 32.623 32.500 0.036 0.000 0.759 37 K HN 0.533 nan 8.250 nan 0.000 0.469 38 D N -0.928 119.426 120.400 -0.077 0.000 2.290 38 D HA 0.030 4.670 4.640 -0.001 0.000 0.224 38 D C 0.651 176.661 176.300 -0.485 0.000 0.967 38 D CA 0.896 54.682 54.000 -0.356 0.000 0.893 38 D CB 0.217 40.656 40.800 -0.601 0.000 1.037 38 D HN 0.162 nan 8.370 nan 0.000 0.477 39 F N -0.568 119.431 119.950 0.082 0.000 2.678 39 F HA 0.354 4.881 4.527 -0.001 0.000 0.305 39 F C 1.888 177.720 175.800 0.054 0.000 1.090 39 F CA 0.284 58.316 58.000 0.053 0.000 1.272 39 F CB 0.740 39.906 39.000 0.276 0.000 1.060 39 F HN 0.067 nan 8.300 nan 0.000 0.576 40 G N 0.503 109.406 108.800 0.172 0.000 5.155 40 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.239 40 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.239 40 G C 0.232 175.251 174.900 0.199 0.000 1.409 40 G CA 0.208 45.386 45.100 0.129 0.000 0.927 40 G HN 0.350 nan 8.290 nan 0.000 0.710 41 E N -0.124 120.245 120.200 0.283 0.000 2.290 41 E HA 0.630 4.980 4.350 -0.001 0.000 0.274 41 E C -0.979 175.881 176.600 0.434 0.000 0.889 41 E CA -0.641 55.959 56.400 0.335 0.000 0.760 41 E CB 2.296 32.211 29.700 0.357 0.000 1.206 41 E HN 0.381 nan 8.360 nan 0.000 0.419 42 I N 2.091 122.837 120.570 0.294 0.000 2.378 42 I HA 0.482 4.652 4.170 -0.001 0.000 0.291 42 I C -0.371 175.705 176.117 -0.068 0.000 0.992 42 I CA -0.683 60.692 61.300 0.125 0.000 1.154 42 I CB 1.661 39.715 38.000 0.091 0.000 1.315 42 I HN 0.475 nan 8.210 nan 0.000 0.448 43 A N 7.663 130.272 122.820 -0.352 0.000 2.271 43 A HA 0.634 4.953 4.320 -0.001 0.000 0.317 43 A C -0.472 176.931 177.584 -0.300 0.000 1.245 43 A CA -0.541 51.171 52.037 -0.542 0.000 0.857 43 A CB 0.956 19.303 19.000 -1.088 0.000 1.175 43 A HN 0.813 nan 8.150 nan 0.000 0.512 44 M N 4.116 123.606 119.600 -0.184 0.000 2.080 44 M HA 0.446 4.925 4.480 -0.001 0.000 0.350 44 M C -1.481 174.740 176.300 -0.131 0.000 1.143 44 M CA -0.773 54.470 55.300 -0.095 0.000 1.064 44 M CB 0.405 33.051 32.600 0.075 0.000 1.429 44 M HN 0.597 nan 8.290 nan 0.000 0.418 45 L N 6.792 127.950 121.223 -0.108 0.000 2.321 45 L HA 0.434 4.773 4.340 -0.001 0.000 0.272 45 L C -0.561 176.285 176.870 -0.040 0.000 1.050 45 L CA 0.418 55.203 54.840 -0.093 0.000 0.893 45 L CB -0.077 41.963 42.059 -0.032 0.000 1.272 45 L HN 0.880 nan 8.230 nan 0.000 0.435 46 N N 4.674 123.349 118.700 -0.042 0.000 2.642 46 N HA -0.270 4.470 4.740 -0.001 0.000 0.269 46 N C 0.188 175.703 175.510 0.008 0.000 1.073 46 N CA 0.999 54.047 53.050 -0.004 0.000 0.748 46 N CB -0.570 37.935 38.487 0.031 0.000 0.894 46 N HN 0.818 nan 8.380 nan 0.000 0.548 47 R N -2.642 117.859 120.500 0.001 0.000 3.875 47 R HA -0.334 4.006 4.340 -0.001 0.000 0.321 47 R C -0.673 175.628 176.300 0.001 0.000 1.196 47 R CA 1.672 57.776 56.100 0.007 0.000 0.868 47 R CB -1.513 28.796 30.300 0.014 0.000 1.333 47 R HN 0.495 nan 8.270 nan 0.000 0.522 48 Q N 0.877 120.667 119.800 -0.017 0.000 2.359 48 Q HA 0.663 5.003 4.340 -0.001 0.000 0.274 48 Q C -1.209 174.728 176.000 -0.104 0.000 1.074 48 Q CA -0.910 54.873 55.803 -0.033 0.000 0.810 48 Q CB 1.753 30.489 28.738 -0.003 0.000 1.342 48 Q HN 0.310 nan 8.270 nan 0.000 0.427 49 L N 3.518 124.630 121.223 -0.185 0.000 2.344 49 L HA 0.652 4.992 4.340 -0.001 0.000 0.272 49 L C -0.564 175.981 176.870 -0.543 0.000 1.035 49 L CA -0.982 53.599 54.840 -0.430 0.000 0.807 49 L CB 1.128 42.795 42.059 -0.653 0.000 1.237 49 L HN 0.536 nan 8.230 nan 0.000 0.442 50 L N 2.059 122.903 121.223 -0.631 0.000 2.438 50 L HA 0.447 4.786 4.340 -0.001 0.000 0.270 50 L C -1.351 175.303 176.870 -0.359 0.000 0.972 50 L CA -0.326 54.318 54.840 -0.326 0.000 0.831 50 L CB 2.161 44.291 42.059 0.119 0.000 1.273 50 L HN 0.339 nan 8.230 nan 0.000 0.405 51 F N 2.534 122.605 119.950 0.203 0.000 2.332 51 F HA 0.307 4.834 4.527 -0.000 0.000 0.368 51 F C 1.285 177.210 175.800 0.209 0.000 1.110 51 F CA -0.792 57.307 58.000 0.165 0.000 1.087 51 F CB 1.269 40.271 39.000 0.003 0.000 1.235 51 F HN 0.487 nan 8.300 nan 0.000 0.470 52 K N 1.970 122.549 120.400 0.297 0.000 2.107 52 K HA -0.315 4.005 4.320 -0.001 0.000 0.211 52 K C 1.644 178.231 176.600 -0.021 0.000 1.049 52 K CA 2.129 58.326 56.287 -0.150 0.000 0.927 52 K CB -0.007 32.411 32.500 -0.136 0.000 0.714 52 K HN 0.490 nan 8.250 nan 0.000 0.452 53 N N -0.244 118.470 118.700 0.023 0.000 2.192 53 N HA -0.160 4.580 4.740 -0.001 0.000 0.188 53 N C 0.336 175.687 175.510 -0.265 0.000 1.013 53 N CA 1.254 54.156 53.050 -0.248 0.000 0.863 53 N CB -0.019 38.136 38.487 -0.553 0.000 0.990 53 N HN 0.262 nan 8.380 nan 0.000 0.430 54 F N -1.022 119.140 119.950 0.352 0.000 2.850 54 F HA 0.256 4.783 4.527 -0.001 0.000 0.329 54 F C 0.865 176.776 175.800 0.185 0.000 1.182 54 F CA -0.608 57.572 58.000 0.300 0.000 1.270 54 F CB 0.476 39.608 39.000 0.221 0.000 0.979 54 F HN -0.143 nan 8.300 nan 0.000 0.506 55 L N 0.169 121.589 121.223 0.328 0.000 2.275 55 L HA -0.162 4.178 4.340 -0.001 0.000 0.215 55 L C 2.521 179.501 176.870 0.184 0.000 1.119 55 L CA 1.870 56.830 54.840 0.200 0.000 0.790 55 L CB -1.238 40.886 42.059 0.109 0.000 0.919 55 L HN 0.439 nan 8.230 nan 0.000 0.443 56 H N -3.059 116.084 119.070 0.122 0.000 2.423 56 H HA -0.029 4.526 4.556 -0.001 0.000 0.297 56 H C 2.165 177.524 175.328 0.052 0.000 1.075 56 H CA 1.093 57.212 56.048 0.119 0.000 1.342 56 H CB -0.316 29.552 29.762 0.178 0.000 1.395 56 H HN 0.257 nan 8.280 nan 0.000 0.530 57 I N 1.147 121.361 120.570 -0.593 0.000 2.045 57 I HA -0.276 3.894 4.170 -0.001 0.000 0.233 57 I C 2.757 178.615 176.117 -0.432 0.000 1.048 57 I CA 2.075 62.887 61.300 -0.813 0.000 1.313 57 I CB -0.379 37.102 38.000 -0.865 0.000 1.043 57 I HN 0.436 nan 8.210 nan 0.000 0.393 58 E N 0.768 120.839 120.200 -0.216 0.000 2.110 58 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 58 E C 2.232 178.764 176.600 -0.114 0.000 0.988 58 E CA 1.687 58.021 56.400 -0.111 0.000 0.804 58 E CB 0.078 29.789 29.700 0.019 0.000 0.745 58 E HN 0.572 nan 8.360 nan 0.000 0.458 59 S N 0.373 116.014 115.700 -0.098 0.000 2.356 59 S HA -0.173 4.296 4.470 -0.001 0.000 0.223 59 S C 1.851 176.321 174.600 -0.217 0.000 1.032 59 S CA 1.156 59.270 58.200 -0.144 0.000 1.005 59 S CB -0.317 62.827 63.200 -0.093 0.000 0.867 59 S HN 0.284 nan 8.310 nan 0.000 0.449 60 E N 0.696 120.826 120.200 -0.118 0.000 2.106 60 E HA -0.033 4.317 4.350 -0.001 0.000 0.192 60 E C 2.033 178.548 176.600 -0.142 0.000 0.984 60 E CA 0.967 57.280 56.400 -0.145 0.000 0.806 60 E CB -0.256 29.615 29.700 0.285 0.000 0.750 60 E HN 0.413 nan 8.360 nan 0.000 0.458 61 L N 0.914 122.168 121.223 0.052 0.000 2.017 61 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 61 L C 1.989 178.847 176.870 -0.020 0.000 1.073 61 L CA 1.621 56.547 54.840 0.144 0.000 0.745 61 L CB -0.293 41.843 42.059 0.129 0.000 0.894 61 L HN 0.101 nan 8.230 nan 0.000 0.432 62 L N -0.854 120.325 121.223 -0.073 0.000 2.044 62 L HA -0.094 4.245 4.340 -0.001 0.000 0.205 62 L C 2.722 179.666 176.870 0.125 0.000 1.075 62 L CA 1.058 55.945 54.840 0.079 0.000 0.747 62 L CB -1.227 40.904 42.059 0.119 0.000 0.903 62 L HN 0.343 nan 8.230 nan 0.000 0.435 63 A N 0.193 122.899 122.820 -0.189 0.000 1.873 63 A HA -0.262 4.058 4.320 -0.001 0.000 0.218 63 A C 1.964 179.506 177.584 -0.069 0.000 1.193 63 A CA 2.066 53.959 52.037 -0.240 0.000 0.629 63 A CB -1.097 17.597 19.000 -0.511 0.000 0.826 63 A HN 0.569 nan 8.150 nan 0.000 0.447 64 H N -1.991 117.009 119.070 -0.116 0.000 2.535 64 H HA 0.182 4.738 4.556 -0.001 0.000 0.273 64 H C 1.954 177.180 175.328 -0.169 0.000 0.983 64 H CA 0.738 56.612 56.048 -0.290 0.000 1.238 64 H CB -0.036 29.104 29.762 -1.036 0.000 1.412 64 H HN 0.512 nan 8.280 nan 0.000 0.562 65 M N 0.752 120.407 119.600 0.092 0.000 2.200 65 M HA -0.045 4.435 4.480 -0.001 0.000 0.265 65 M C 2.198 178.680 176.300 0.304 0.000 1.066 65 M CA 1.573 57.055 55.300 0.304 0.000 1.127 65 M CB 0.077 32.715 32.600 0.064 0.000 1.379 65 M HN 0.371 nan 8.290 nan 0.000 0.420 66 G N -0.637 108.289 108.800 0.211 0.000 2.424 66 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.214 66 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.214 66 G C 1.400 176.308 174.900 0.014 0.000 1.202 66 G CA 0.671 45.850 45.100 0.131 0.000 0.793 66 G HN 0.567 nan 8.290 nan 0.000 0.534 67 G N 0.227 108.957 108.800 -0.118 0.000 2.513 67 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.219 67 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.219 67 G C 1.641 176.359 174.900 -0.303 0.000 1.160 67 G CA 1.413 46.162 45.100 -0.585 0.000 0.767 67 G HN 0.476 nan 8.290 nan 0.000 0.571 68 C N 1.136 120.425 119.300 -0.017 0.000 2.576 68 C HA 0.245 4.705 4.460 -0.001 0.000 0.267 68 C C 2.575 177.577 174.990 0.021 0.000 1.364 68 C CA 1.018 60.066 59.018 0.050 0.000 1.723 68 C CB -1.073 26.748 27.740 0.135 0.000 1.778 68 C HN 0.639 nan 8.230 nan 0.000 0.572 69 T N -3.953 110.627 114.554 0.042 0.000 3.010 69 T HA 0.158 4.507 4.350 -0.001 0.000 0.257 69 T C 0.318 175.050 174.700 0.054 0.000 1.020 69 T CA 0.072 62.206 62.100 0.057 0.000 0.938 69 T CB 0.204 69.152 68.868 0.133 0.000 1.049 69 T HN 0.321 nan 8.240 nan 0.000 0.522 70 K N 1.737 122.145 120.400 0.013 0.000 2.235 70 K HA 0.415 4.734 4.320 -0.001 0.000 0.266 70 K C 0.392 176.986 176.600 -0.010 0.000 0.980 70 K CA -0.505 55.783 56.287 0.003 0.000 0.849 70 K CB 2.088 34.572 32.500 -0.027 0.000 1.098 70 K HN 0.076 nan 8.250 nan 0.000 0.445 71 K N 0.968 121.376 120.400 0.013 0.000 2.026 71 K HA -0.162 4.158 4.320 -0.001 0.000 0.208 71 K C 0.548 177.157 176.600 0.014 0.000 1.048 71 K CA 1.418 57.715 56.287 0.016 0.000 0.929 71 K CB 0.136 32.651 32.500 0.024 0.000 0.713 71 K HN 0.356 nan 8.250 nan 0.000 0.439 72 E N 0.592 120.801 120.200 0.015 0.000 2.199 72 E HA 0.297 4.646 4.350 -0.001 0.000 0.265 72 E C -1.743 174.867 176.600 0.016 0.000 0.882 72 E CA -0.281 56.132 56.400 0.022 0.000 0.759 72 E CB 1.158 30.876 29.700 0.031 0.000 1.148 72 E HN 0.003 nan 8.360 nan 0.000 0.412 73 L N 5.382 126.616 121.223 0.019 0.000 2.353 73 L HA 0.424 4.764 4.340 -0.001 0.000 0.270 73 L C 0.158 177.077 176.870 0.082 0.000 1.003 73 L CA -0.063 54.791 54.840 0.023 0.000 0.862 73 L CB 0.792 42.814 42.059 -0.061 0.000 1.221 73 L HN 0.628 nan 8.230 nan 0.000 0.430 74 K N 1.119 121.576 120.400 0.095 0.000 2.462 74 K HA 0.227 4.547 4.320 -0.001 0.000 0.201 74 K C -0.308 176.391 176.600 0.165 0.000 1.268 74 K CA -0.057 56.302 56.287 0.120 0.000 0.933 74 K CB 1.158 33.705 32.500 0.079 0.000 1.162 74 K HN 0.290 nan 8.250 nan 0.000 0.527 75 E N 1.376 121.673 120.200 0.163 0.000 2.224 75 E HA 0.337 4.686 4.350 -0.001 0.000 0.265 75 E C -1.177 175.656 176.600 0.388 0.000 0.878 75 E CA -0.534 56.019 56.400 0.255 0.000 0.759 75 E CB 2.476 32.206 29.700 0.049 0.000 1.164 75 E HN -0.180 nan 8.360 nan 0.000 0.414 76 V N 3.086 123.244 119.914 0.408 0.000 2.864 76 V HA 0.525 4.645 4.120 -0.001 0.000 0.314 76 V C -0.309 175.847 176.094 0.103 0.000 1.073 76 V CA -0.908 61.551 62.300 0.265 0.000 0.956 76 V CB 2.584 34.486 31.823 0.132 0.000 1.023 76 V HN 0.518 nan 8.190 nan 0.000 0.435 77 L N 4.480 125.612 121.223 -0.151 0.000 2.410 77 L HA 0.669 5.009 4.340 -0.001 0.000 0.270 77 L C -1.516 175.263 176.870 -0.153 0.000 0.983 77 L CA -0.505 54.090 54.840 -0.408 0.000 0.822 77 L CB 1.810 43.279 42.059 -0.983 0.000 1.285 77 L HN 0.602 nan 8.230 nan 0.000 0.409 78 I N 6.081 126.524 120.570 -0.211 0.000 2.439 78 I HA 0.376 4.545 4.170 -0.001 0.000 0.283 78 I C -0.300 175.547 176.117 -0.450 0.000 1.023 78 I CA -0.720 60.422 61.300 -0.263 0.000 1.100 78 I CB 1.921 39.719 38.000 -0.336 0.000 1.238 78 I HN 0.319 nan 8.210 nan 0.000 0.445 79 V N 1.531 121.270 119.914 -0.291 0.000 2.960 79 V HA 0.632 4.752 4.120 -0.001 0.000 0.315 79 V C -0.130 175.819 176.094 -0.241 0.000 1.087 79 V CA -0.615 61.513 62.300 -0.287 0.000 0.982 79 V CB 1.841 33.564 31.823 -0.166 0.000 1.039 79 V HN 0.814 nan 8.190 nan 0.000 0.437 80 D N 0.845 121.099 120.400 -0.243 0.000 2.772 80 D HA -0.083 4.557 4.640 -0.001 0.000 0.233 80 D C 0.260 176.434 176.300 -0.210 0.000 1.143 80 D CA 1.663 55.552 54.000 -0.185 0.000 0.700 80 D CB -1.282 39.476 40.800 -0.071 0.000 1.076 80 D HN 1.517 nan 8.370 nan 0.000 0.430 81 G N -1.793 106.780 108.800 -0.379 0.000 2.649 81 G HA2 0.568 4.528 3.960 -0.001 0.000 0.290 81 G HA3 0.568 4.528 3.960 -0.001 0.000 0.290 81 G C -0.386 174.303 174.900 -0.352 0.000 1.426 81 G CA -0.888 44.059 45.100 -0.256 0.000 0.794 81 G HN -0.001 nan 8.290 nan 0.000 0.483 82 F N -0.849 119.229 119.950 0.214 0.000 2.798 82 F HA 0.282 4.809 4.527 -0.001 0.000 0.328 82 F C 0.667 176.519 175.800 0.087 0.000 1.098 82 F CA -0.612 57.562 58.000 0.290 0.000 1.172 82 F CB 1.041 40.182 39.000 0.235 0.000 1.072 82 F HN 0.366 nan 8.300 nan 0.000 0.555 83 D N 1.414 121.903 120.400 0.148 0.000 2.367 83 D HA 0.090 4.730 4.640 -0.001 0.000 0.255 83 D C 0.952 177.006 176.300 -0.409 0.000 1.300 83 D CA 0.308 54.141 54.000 -0.278 0.000 0.959 83 D CB 0.506 41.230 40.800 -0.128 0.000 1.064 83 D HN -0.011 nan 8.370 nan 0.000 0.509 84 L N 3.289 123.950 121.223 -0.937 0.000 2.492 84 L HA 0.062 4.402 4.340 -0.001 0.000 0.223 84 L C 2.038 178.563 176.870 -0.574 0.000 1.132 84 L CA 0.738 55.127 54.840 -0.751 0.000 0.850 84 L CB -0.397 41.183 42.059 -0.798 0.000 0.966 84 L HN 0.442 nan 8.230 nan 0.000 0.454 85 E N -0.416 119.404 120.200 -0.633 0.000 2.152 85 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 85 E C 2.251 178.719 176.600 -0.221 0.000 0.983 85 E CA 0.528 56.750 56.400 -0.296 0.000 0.818 85 E CB -0.134 29.435 29.700 -0.219 0.000 0.758 85 E HN 0.391 nan 8.360 nan 0.000 0.467 86 L N 0.675 121.726 121.223 -0.286 0.000 2.013 86 L HA -0.236 4.104 4.340 -0.001 0.000 0.212 86 L C 2.298 178.962 176.870 -0.343 0.000 1.073 86 L CA 1.671 56.312 54.840 -0.331 0.000 0.753 86 L CB -0.407 41.420 42.059 -0.385 0.000 0.890 86 L HN 0.076 nan 8.230 nan 0.000 0.432 87 A N -0.930 121.711 122.820 -0.299 0.000 1.940 87 A HA -0.337 3.982 4.320 -0.001 0.000 0.219 87 A C 2.018 179.445 177.584 -0.261 0.000 1.176 87 A CA 2.021 53.852 52.037 -0.343 0.000 0.631 87 A CB -0.939 17.893 19.000 -0.280 0.000 0.814 87 A HN 0.733 nan 8.150 nan 0.000 0.446 88 H N -0.491 118.452 119.070 -0.212 0.000 2.387 88 H HA -0.076 4.479 4.556 -0.001 0.000 0.299 88 H C 2.021 177.277 175.328 -0.121 0.000 1.090 88 H CA 2.023 58.002 56.048 -0.115 0.000 1.332 88 H CB -0.014 29.590 29.762 -0.263 0.000 1.386 88 H HN 0.412 nan 8.280 nan 0.000 0.516 89 Q N 0.101 119.701 119.800 -0.334 0.000 2.137 89 Q HA -0.027 4.312 4.340 -0.001 0.000 0.198 89 Q C 2.641 178.528 176.000 -0.190 0.000 0.960 89 Q CA 0.851 56.458 55.803 -0.327 0.000 0.847 89 Q CB -0.078 28.447 28.738 -0.356 0.000 0.915 89 Q HN 0.509 nan 8.270 nan 0.000 0.448 90 L N -0.480 120.621 121.223 -0.202 0.000 2.201 90 L HA -0.069 4.270 4.340 -0.001 0.000 0.212 90 L C 1.935 178.816 176.870 0.020 0.000 1.105 90 L CA 0.753 55.569 54.840 -0.041 0.000 0.775 90 L CB -0.329 41.580 42.059 -0.250 0.000 0.913 90 L HN 0.120 nan 8.230 nan 0.000 0.440 91 F N 0.004 119.928 119.950 -0.042 0.000 2.699 91 F HA -0.090 4.437 4.527 -0.001 0.000 0.298 91 F C 2.004 177.735 175.800 -0.116 0.000 1.154 91 F CA 0.382 58.358 58.000 -0.041 0.000 1.457 91 F CB -0.027 38.935 39.000 -0.064 0.000 1.106 91 F HN -0.034 nan 8.300 nan 0.000 0.585 92 K N -0.426 119.914 120.400 -0.100 0.000 2.525 92 K HA -0.031 4.288 4.320 -0.001 0.000 0.192 92 K C -0.665 175.678 176.600 -0.428 0.000 1.029 92 K CA 0.407 56.516 56.287 -0.298 0.000 1.029 92 K CB 0.047 32.287 32.500 -0.433 0.000 0.814 92 K HN 0.185 nan 8.250 nan 0.000 0.503 93 Y N -0.265 120.077 120.300 0.071 0.000 2.587 93 Y HA 0.159 4.709 4.550 -0.001 0.000 0.337 93 Y C -0.103 175.865 175.900 0.112 0.000 1.065 93 Y CA -1.930 56.213 58.100 0.072 0.000 1.126 93 Y CB 0.944 39.443 38.460 0.064 0.000 1.279 93 Y HN -0.179 nan 8.280 nan 0.000 0.489 94 D N 0.788 121.349 120.400 0.267 0.000 2.517 94 D HA 0.251 4.891 4.640 -0.001 0.000 0.220 94 D C -0.769 175.665 176.300 0.223 0.000 1.158 94 D CA 0.409 54.530 54.000 0.203 0.000 0.992 94 D CB 0.065 40.953 40.800 0.145 0.000 1.058 94 D HN 0.480 nan 8.370 nan 0.000 0.516 95 T N 1.476 116.197 114.554 0.279 0.000 2.883 95 T HA 0.281 4.630 4.350 -0.001 0.000 0.301 95 T C -1.452 173.448 174.700 0.333 0.000 1.158 95 T CA -0.715 61.542 62.100 0.261 0.000 1.007 95 T CB 0.933 69.921 68.868 0.201 0.000 1.186 95 T HN 0.358 nan 8.240 nan 0.000 0.499 96 H N 1.685 120.886 119.070 0.219 0.000 2.472 96 H HA 0.707 5.262 4.556 -0.001 0.000 0.335 96 H C -0.987 174.467 175.328 0.211 0.000 1.136 96 H CA -0.363 55.836 56.048 0.252 0.000 1.264 96 H CB 0.556 30.422 29.762 0.173 0.000 1.486 96 H HN 0.355 nan 8.280 nan 0.000 0.517 97 I N 3.932 124.188 120.570 -0.522 0.000 2.466 97 I HA 0.174 4.343 4.170 -0.001 0.000 0.289 97 I C -0.901 175.020 176.117 -0.326 0.000 1.026 97 I CA -0.563 60.575 61.300 -0.270 0.000 1.078 97 I CB 1.854 39.729 38.000 -0.208 0.000 1.249 97 I HN 0.623 nan 8.210 nan 0.000 0.429 98 D N 6.148 126.524 120.400 -0.039 0.000 2.427 98 D HA 0.252 4.891 4.640 -0.001 0.000 0.226 98 D C -0.995 175.280 176.300 -0.041 0.000 1.076 98 D CA -0.061 53.944 54.000 0.008 0.000 0.849 98 D CB 1.123 42.040 40.800 0.195 0.000 1.052 98 D HN 0.174 nan 8.370 nan 0.000 0.515 99 F N 2.588 122.392 119.950 -0.244 0.000 2.405 99 F HA 0.300 4.827 4.527 -0.001 0.000 0.355 99 F C -0.321 175.462 175.800 -0.027 0.000 1.121 99 F CA -0.612 57.326 58.000 -0.103 0.000 1.112 99 F CB 0.986 39.970 39.000 -0.026 0.000 1.126 99 F HN -0.018 nan 8.300 nan 0.000 0.481 100 V N 5.753 125.522 119.914 -0.242 0.000 2.313 100 V HA 0.398 4.517 4.120 -0.001 0.000 0.278 100 V C -0.843 175.161 176.094 -0.150 0.000 1.017 100 V CA -0.497 61.726 62.300 -0.128 0.000 0.823 100 V CB 1.026 32.755 31.823 -0.157 0.000 1.010 100 V HN 0.654 nan 8.190 nan 0.000 0.443 101 Q N 3.832 123.691 119.800 0.099 0.000 2.269 101 Q HA 0.660 4.999 4.340 -0.001 0.000 0.263 101 Q C 0.190 176.284 176.000 0.156 0.000 0.983 101 Q CA 0.132 55.990 55.803 0.092 0.000 0.777 101 Q CB 1.979 30.871 28.738 0.258 0.000 1.273 101 Q HN 0.680 nan 8.270 nan 0.000 0.440 102 A N 3.222 126.064 122.820 0.036 0.000 1.968 102 A HA -0.019 4.300 4.320 -0.001 0.000 0.217 102 A C 0.771 178.423 177.584 0.113 0.000 1.169 102 A CA 1.071 53.127 52.037 0.033 0.000 0.638 102 A CB -0.026 18.944 19.000 -0.049 0.000 0.812 102 A HN 0.695 nan 8.150 nan 0.000 0.446 103 D N 0.429 120.941 120.400 0.186 0.000 2.551 103 D HA 0.134 4.774 4.640 -0.001 0.000 0.223 103 D C 0.753 177.268 176.300 0.358 0.000 1.144 103 D CA 0.031 54.201 54.000 0.284 0.000 1.025 103 D CB 0.103 41.157 40.800 0.423 0.000 1.085 103 D HN 0.507 nan 8.370 nan 0.000 0.506 104 E N 1.711 122.085 120.200 0.291 0.000 2.058 104 E HA -0.246 4.104 4.350 -0.001 0.000 0.194 104 E C 1.730 178.475 176.600 0.241 0.000 0.997 104 E CA 0.959 57.543 56.400 0.307 0.000 0.801 104 E CB 0.210 30.067 29.700 0.261 0.000 0.746 104 E HN 0.340 nan 8.360 nan 0.000 0.450 105 K N 0.802 121.306 120.400 0.173 0.000 2.015 105 K HA -0.237 4.083 4.320 -0.001 0.000 0.220 105 K C 2.099 178.744 176.600 0.076 0.000 1.055 105 K CA 1.929 58.277 56.287 0.102 0.000 0.951 105 K CB -0.167 32.374 32.500 0.068 0.000 0.725 105 K HN -0.006 nan 8.250 nan 0.000 0.449 106 I N 1.077 121.702 120.570 0.092 0.000 2.127 106 I HA -0.266 3.904 4.170 -0.001 0.000 0.241 106 I C 2.445 178.628 176.117 0.109 0.000 1.075 106 I CA 1.045 62.327 61.300 -0.030 0.000 1.334 106 I CB -1.428 36.514 38.000 -0.097 0.000 1.040 106 I HN 0.362 nan 8.210 nan 0.000 0.405 107 L N 1.477 122.980 121.223 0.466 0.000 1.997 107 L HA -0.276 4.064 4.340 -0.001 0.000 0.216 107 L C 2.086 179.290 176.870 0.557 0.000 1.074 107 L CA 2.127 57.370 54.840 0.673 0.000 0.763 107 L CB -1.119 41.244 42.059 0.506 0.000 0.890 107 L HN 0.230 nan 8.230 nan 0.000 0.434 108 D N -0.963 119.647 120.400 0.351 0.000 2.218 108 D HA -0.109 4.531 4.640 -0.001 0.000 0.204 108 D C 2.141 178.490 176.300 0.082 0.000 0.976 108 D CA 1.245 55.440 54.000 0.324 0.000 0.853 108 D CB -0.037 40.887 40.800 0.208 0.000 0.939 108 D HN 0.378 nan 8.370 nan 0.000 0.481 109 S N -0.159 115.507 115.700 -0.057 0.000 2.595 109 S HA -0.052 4.418 4.470 -0.001 0.000 0.235 109 S C 1.092 175.426 174.600 -0.444 0.000 0.974 109 S CA 0.122 58.145 58.200 -0.296 0.000 0.942 109 S CB -0.216 62.736 63.200 -0.413 0.000 0.766 109 S HN 0.228 nan 8.310 nan 0.000 0.536 110 F N 0.325 120.190 119.950 -0.142 0.000 2.765 110 F HA 0.293 4.820 4.527 -0.001 0.000 0.302 110 F C 1.642 177.241 175.800 -0.334 0.000 1.111 110 F CA -0.854 56.989 58.000 -0.263 0.000 1.359 110 F CB -0.462 38.325 39.000 -0.356 0.000 1.097 110 F HN 0.101 nan 8.300 nan 0.000 0.577 111 I N 0.025 120.237 120.570 -0.597 0.000 2.210 111 I HA -0.467 3.703 4.170 -0.001 0.000 0.249 111 I C 2.017 177.795 176.117 -0.565 0.000 1.047 111 I CA 2.049 62.592 61.300 -1.261 0.000 1.323 111 I CB -0.321 37.197 38.000 -0.804 0.000 1.017 111 I HN 0.021 nan 8.210 nan 0.000 0.427 112 S N -1.439 114.114 115.700 -0.245 0.000 2.506 112 S HA 0.127 4.596 4.470 -0.001 0.000 0.219 112 S C 1.433 176.040 174.600 0.011 0.000 1.031 112 S CA 0.088 58.234 58.200 -0.090 0.000 0.911 112 S CB -0.250 62.905 63.200 -0.076 0.000 0.812 112 S HN 0.499 nan 8.310 nan 0.000 0.497 113 F N 2.753 122.614 119.950 -0.149 0.000 2.051 113 F HA 0.147 4.673 4.527 -0.001 0.000 0.296 113 F C -0.028 175.769 175.800 -0.005 0.000 1.122 113 F CA 0.567 58.492 58.000 -0.125 0.000 1.201 113 F CB -0.279 38.596 39.000 -0.208 0.000 0.978 113 F HN 0.028 nan 8.300 nan 0.000 0.472 114 F N 2.350 122.377 119.950 0.128 0.000 2.466 114 F HA 0.251 4.777 4.527 -0.001 0.000 0.363 114 F C -1.393 174.380 175.800 -0.045 0.000 1.109 114 F CA -3.085 54.908 58.000 -0.013 0.000 1.161 114 F CB -0.575 38.492 39.000 0.113 0.000 1.117 114 F HN -0.085 nan 8.300 nan 0.000 0.539 115 P HA -0.197 nan 4.420 nan 0.000 0.217 115 P C 0.694 177.798 177.300 -0.326 0.000 1.151 115 P CA 1.735 64.710 63.100 -0.208 0.000 0.849 115 P CB 0.044 31.534 31.700 -0.350 0.000 0.787 116 H N -3.160 115.864 119.070 -0.077 0.000 2.503 116 H HA 0.165 4.721 4.556 -0.001 0.000 0.296 116 H C 1.196 176.489 175.328 -0.059 0.000 1.097 116 H CA -0.483 55.460 56.048 -0.176 0.000 1.055 116 H CB -0.518 28.889 29.762 -0.591 0.000 1.580 116 H HN 0.146 nan 8.280 nan 0.000 0.546 117 F N 1.742 121.681 119.950 -0.017 0.000 2.025 117 F HA -0.281 4.245 4.527 -0.001 0.000 0.297 117 F C 1.986 177.670 175.800 -0.194 0.000 1.132 117 F CA 1.970 59.912 58.000 -0.096 0.000 1.191 117 F CB -0.111 38.808 39.000 -0.134 0.000 0.963 117 F HN 0.229 nan 8.300 nan 0.000 0.481 118 H N -0.816 118.457 119.070 0.339 0.000 2.357 118 H HA -0.128 4.428 4.556 -0.001 0.000 0.301 118 H C 2.155 177.480 175.328 -0.006 0.000 1.082 118 H CA 1.609 57.764 56.048 0.178 0.000 1.342 118 H CB -0.422 29.445 29.762 0.175 0.000 1.389 118 H HN 0.422 nan 8.280 nan 0.000 0.511 119 E N 0.591 120.857 120.200 0.111 0.000 2.209 119 E HA -0.146 4.203 4.350 -0.001 0.000 0.196 119 E C 1.593 178.139 176.600 -0.090 0.000 0.993 119 E CA 1.102 57.519 56.400 0.027 0.000 0.819 119 E CB 0.198 29.944 29.700 0.076 0.000 0.745 119 E HN 0.286 nan 8.360 nan 0.000 0.477 120 V N 0.635 120.434 119.914 -0.191 0.000 2.575 120 V HA -0.086 4.033 4.120 -0.001 0.000 0.242 120 V C 2.167 177.870 176.094 -0.652 0.000 1.045 120 V CA 0.964 63.032 62.300 -0.386 0.000 1.065 120 V CB -0.180 31.339 31.823 -0.507 0.000 0.717 120 V HN 0.078 nan 8.190 nan 0.000 0.467 121 K N 0.918 120.961 120.400 -0.595 0.000 2.211 121 K HA -0.017 4.303 4.320 -0.001 0.000 0.203 121 K C 1.175 177.747 176.600 -0.046 0.000 1.050 121 K CA 0.811 56.856 56.287 -0.404 0.000 0.945 121 K CB -0.270 31.978 32.500 -0.419 0.000 0.732 121 K HN 0.433 nan 8.250 nan 0.000 0.451 122 N N 1.190 119.861 118.700 -0.048 0.000 2.235 122 N HA -0.048 4.691 4.740 -0.001 0.000 0.209 122 N C 0.057 175.559 175.510 -0.012 0.000 1.122 122 N CA -0.054 53.012 53.050 0.026 0.000 0.845 122 N CB 0.139 38.657 38.487 0.053 0.000 1.004 122 N HN 0.150 nan 8.380 nan 0.000 0.499 123 N N 2.220 120.875 118.700 -0.075 0.000 2.513 123 N HA -0.023 4.717 4.740 -0.001 0.000 0.268 123 N C 1.259 176.752 175.510 -0.028 0.000 1.180 123 N CA 0.084 53.023 53.050 -0.184 0.000 0.948 123 N CB 1.209 39.350 38.487 -0.577 0.000 1.083 123 N HN 0.201 nan 8.380 nan 0.000 0.455 124 K N 2.935 123.313 120.400 -0.035 0.000 2.209 124 K HA -0.075 4.244 4.320 -0.001 0.000 0.204 124 K C 0.355 177.029 176.600 0.123 0.000 1.048 124 K CA 1.071 57.387 56.287 0.048 0.000 0.940 124 K CB 0.098 32.618 32.500 0.033 0.000 0.729 124 K HN 0.432 nan 8.250 nan 0.000 0.451 125 N N 0.109 118.871 118.700 0.105 0.000 2.336 125 N HA 0.016 4.756 4.740 -0.001 0.000 0.189 125 N C -0.847 174.833 175.510 0.285 0.000 1.113 125 N CA 0.052 53.275 53.050 0.288 0.000 0.858 125 N CB 0.213 38.886 38.487 0.310 0.000 0.970 125 N HN 0.154 nan 8.380 nan 0.000 0.471 126 F N 2.500 122.530 119.950 0.134 0.000 2.361 126 F HA 0.214 4.741 4.527 -0.001 0.000 0.364 126 F C 0.021 175.904 175.800 0.139 0.000 1.120 126 F CA -0.682 57.437 58.000 0.198 0.000 1.102 126 F CB 0.714 39.878 39.000 0.274 0.000 1.183 126 F HN -0.211 nan 8.300 nan 0.000 0.476 127 T N 2.153 116.452 114.554 -0.425 0.000 2.772 127 T HA 0.256 4.606 4.350 -0.001 0.000 0.288 127 T C -0.901 173.508 174.700 -0.484 0.000 0.994 127 T CA -0.615 61.328 62.100 -0.261 0.000 0.951 127 T CB 0.670 69.581 68.868 0.072 0.000 0.933 127 T HN 0.680 nan 8.240 nan 0.000 0.447 128 H N 2.831 121.625 119.070 -0.460 0.000 2.552 128 H HA 0.684 5.240 4.556 -0.001 0.000 0.311 128 H C -0.662 174.640 175.328 -0.043 0.000 1.071 128 H CA -0.383 55.520 56.048 -0.241 0.000 1.307 128 H CB 0.621 30.366 29.762 -0.030 0.000 1.416 128 H HN 1.010 nan 8.280 nan 0.000 0.464 129 A N 5.189 127.812 122.820 -0.328 0.000 2.386 129 A HA 0.302 4.622 4.320 -0.001 0.000 0.311 129 A C 1.065 178.461 177.584 -0.312 0.000 1.068 129 A CA -0.751 51.100 52.037 -0.310 0.000 0.743 129 A CB 1.265 20.191 19.000 -0.124 0.000 1.258 129 A HN 0.902 nan 8.150 nan 0.000 0.429 130 K N 0.049 120.302 120.400 -0.246 0.000 2.063 130 K HA -0.115 4.204 4.320 -0.001 0.000 0.208 130 K C 0.313 176.865 176.600 -0.081 0.000 1.048 130 K CA 1.550 57.759 56.287 -0.129 0.000 0.928 130 K CB -0.006 32.448 32.500 -0.076 0.000 0.713 130 K HN 0.692 nan 8.250 nan 0.000 0.442 131 Q N -1.394 118.359 119.800 -0.078 0.000 2.693 131 Q HA 0.200 4.540 4.340 -0.001 0.000 0.306 131 Q C 0.998 176.966 176.000 -0.052 0.000 0.969 131 Q CA -0.403 55.362 55.803 -0.062 0.000 0.757 131 Q CB 1.135 29.844 28.738 -0.049 0.000 1.494 131 Q HN 0.078 nan 8.270 nan 0.000 0.459 132 L N 0.525 121.721 121.223 -0.044 0.000 2.046 132 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 132 L C 1.799 178.663 176.870 -0.009 0.000 1.077 132 L CA 0.983 55.807 54.840 -0.026 0.000 0.747 132 L CB -0.337 41.707 42.059 -0.025 0.000 0.896 132 L HN 0.432 nan 8.230 nan 0.000 0.432 133 L N -0.421 120.793 121.223 -0.015 0.000 2.447 133 L HA -0.197 4.143 4.340 -0.001 0.000 0.225 133 L C 1.370 178.234 176.870 -0.010 0.000 1.148 133 L CA 1.434 56.268 54.840 -0.010 0.000 0.808 133 L CB -0.785 41.266 42.059 -0.013 0.000 0.928 133 L HN 0.230 nan 8.230 nan 0.000 0.448 134 D N -0.686 119.704 120.400 -0.017 0.000 2.325 134 D HA 0.199 4.838 4.640 -0.001 0.000 0.225 134 D C 0.407 176.702 176.300 -0.008 0.000 1.096 134 D CA 0.318 54.306 54.000 -0.020 0.000 0.844 134 D CB 0.294 41.069 40.800 -0.041 0.000 0.925 134 D HN 0.222 nan 8.370 nan 0.000 0.513 135 L N 0.310 121.539 121.223 0.009 0.000 2.354 135 L HA 0.300 4.640 4.340 -0.001 0.000 0.269 135 L C 0.345 177.231 176.870 0.026 0.000 1.005 135 L CA -1.062 53.797 54.840 0.032 0.000 0.819 135 L CB 2.320 44.425 42.059 0.077 0.000 1.311 135 L HN -0.293 nan 8.230 nan 0.000 0.423 136 D N 2.668 123.076 120.400 0.013 0.000 2.472 136 D HA 0.087 4.726 4.640 -0.001 0.000 0.237 136 D C 0.051 176.347 176.300 -0.007 0.000 1.141 136 D CA 0.169 54.162 54.000 -0.012 0.000 0.875 136 D CB 1.387 42.162 40.800 -0.041 0.000 1.192 136 D HN 0.261 nan 8.370 nan 0.000 0.450 137 I N -0.423 120.137 120.570 -0.017 0.000 2.581 137 I HA 0.411 4.580 4.170 -0.001 0.000 0.288 137 I C -0.140 175.934 176.117 -0.071 0.000 1.047 137 I CA -0.197 61.094 61.300 -0.015 0.000 1.374 137 I CB 0.848 38.843 38.000 -0.009 0.000 1.423 137 I HN 0.540 nan 8.210 nan 0.000 0.549 138 K N 3.865 124.201 120.400 -0.106 0.000 2.809 138 K HA 0.489 4.809 4.320 -0.001 0.000 0.293 138 K C -1.679 174.777 176.600 -0.240 0.000 1.061 138 K CA -1.107 55.058 56.287 -0.203 0.000 0.837 138 K CB 0.603 32.913 32.500 -0.316 0.000 1.524 138 K HN 0.322 nan 8.250 nan 0.000 0.370 139 K N 1.006 121.273 120.400 -0.222 0.000 2.206 139 K HA 0.444 4.764 4.320 -0.001 0.000 0.264 139 K C -1.334 175.161 176.600 -0.176 0.000 0.967 139 K CA -0.400 55.829 56.287 -0.096 0.000 0.844 139 K CB 0.483 32.971 32.500 -0.020 0.000 1.099 139 K HN 0.410 nan 8.250 nan 0.000 0.441 140 Y N 0.322 120.645 120.300 0.038 0.000 2.458 140 Y HA 0.208 4.757 4.550 -0.001 0.000 0.322 140 Y C 1.129 177.059 175.900 0.049 0.000 1.259 140 Y CA -0.411 57.718 58.100 0.048 0.000 1.302 140 Y CB 0.923 39.413 38.460 0.050 0.000 1.314 140 Y HN 0.599 nan 8.280 nan 0.000 0.509 141 D N 0.080 120.611 120.400 0.218 0.000 2.355 141 D HA 0.135 4.775 4.640 -0.001 0.000 0.206 141 D C -0.346 176.002 176.300 0.081 0.000 1.010 141 D CA 0.905 54.978 54.000 0.123 0.000 0.875 141 D CB 0.955 41.808 40.800 0.088 0.000 0.966 141 D HN 0.240 nan 8.370 nan 0.000 0.512 142 L N 1.331 122.614 121.223 0.101 0.000 2.543 142 L HA 0.285 4.624 4.340 -0.001 0.000 0.265 142 L C -1.735 175.131 176.870 -0.006 0.000 0.945 142 L CA -0.538 54.291 54.840 -0.018 0.000 0.869 142 L CB 2.671 44.743 42.059 0.023 0.000 1.294 142 L HN -0.283 nan 8.230 nan 0.000 0.405 143 I N 3.326 123.828 120.570 -0.113 0.000 2.509 143 I HA 0.438 4.608 4.170 -0.001 0.000 0.293 143 I C -0.843 175.227 176.117 -0.078 0.000 1.020 143 I CA -0.375 60.914 61.300 -0.018 0.000 1.088 143 I CB 1.731 39.741 38.000 0.017 0.000 1.267 143 I HN 0.328 nan 8.210 nan 0.000 0.430 144 F N 4.252 124.198 119.950 -0.007 0.000 2.482 144 F HA 0.401 4.927 4.527 -0.001 0.000 0.331 144 F C 0.143 175.922 175.800 -0.035 0.000 1.115 144 F CA -0.590 57.372 58.000 -0.063 0.000 0.955 144 F CB 1.776 40.708 39.000 -0.113 0.000 1.136 144 F HN 0.337 nan 8.300 nan 0.000 0.452 145 C N 6.208 125.561 119.300 0.089 0.000 2.291 145 C HA 0.456 4.916 4.460 -0.001 0.000 0.322 145 C C 1.178 176.174 174.990 0.010 0.000 1.205 145 C CA -0.639 58.419 59.018 0.067 0.000 1.495 145 C CB -0.783 27.040 27.740 0.138 0.000 2.127 145 C HN 0.932 nan 8.230 nan 0.000 0.452 146 L N 3.569 124.795 121.223 0.005 0.000 2.610 146 L HA 0.097 4.436 4.340 -0.001 0.000 0.232 146 L C 0.953 177.837 176.870 0.024 0.000 1.149 146 L CA 0.911 55.763 54.840 0.020 0.000 0.872 146 L CB -0.464 41.598 42.059 0.005 0.000 0.992 146 L HN 0.705 nan 8.230 nan 0.000 0.447 147 Q N 0.044 119.850 119.800 0.010 0.000 2.372 147 Q HA 0.214 4.554 4.340 -0.001 0.000 0.273 147 Q C -0.622 175.376 176.000 -0.003 0.000 1.078 147 Q CA -0.551 55.260 55.803 0.013 0.000 0.806 147 Q CB 2.529 31.287 28.738 0.033 0.000 1.332 147 Q HN 0.024 nan 8.270 nan 0.000 0.435 148 E N 4.335 124.522 120.200 -0.022 0.000 2.614 148 E HA -0.015 4.335 4.350 -0.001 0.000 0.245 148 E C -1.958 174.648 176.600 0.010 0.000 1.039 148 E CA -0.839 55.542 56.400 -0.032 0.000 0.948 148 E CB 0.461 30.133 29.700 -0.045 0.000 0.937 148 E HN 0.216 nan 8.360 nan 0.000 0.498 149 P HA 0.077 nan 4.420 nan 0.000 0.281 149 P C -0.758 176.586 177.300 0.072 0.000 1.249 149 P CA -0.451 62.697 63.100 0.080 0.000 0.810 149 P CB 1.025 32.821 31.700 0.160 0.000 1.008 150 D N 1.468 121.914 120.400 0.076 0.000 2.506 150 D HA 0.032 4.672 4.640 -0.001 0.000 0.272 150 D C 1.305 177.631 176.300 0.044 0.000 1.214 150 D CA -0.678 53.359 54.000 0.062 0.000 1.067 150 D CB 0.798 41.650 40.800 0.087 0.000 1.117 150 D HN 0.072 nan 8.370 nan 0.000 0.578 151 I N 0.338 120.894 120.570 -0.023 0.000 2.264 151 I HA -0.273 3.896 4.170 -0.001 0.000 0.248 151 I C 1.966 177.986 176.117 -0.163 0.000 1.111 151 I CA 1.545 62.777 61.300 -0.114 0.000 1.382 151 I CB -0.821 37.052 38.000 -0.212 0.000 1.060 151 I HN 0.385 nan 8.210 nan 0.000 0.418 152 H N -0.173 118.908 119.070 0.018 0.000 2.307 152 H HA -0.093 4.463 4.556 -0.001 0.000 0.303 152 H C 2.208 177.536 175.328 -0.001 0.000 1.073 152 H CA 1.297 57.348 56.048 0.005 0.000 1.338 152 H CB -0.291 29.473 29.762 0.004 0.000 1.389 152 H HN 0.139 nan 8.280 nan 0.000 0.503 153 R N 1.405 121.987 120.500 0.136 0.000 2.105 153 R HA -0.082 4.257 4.340 -0.001 0.000 0.239 153 R C 2.415 178.734 176.300 0.030 0.000 1.135 153 R CA 0.907 57.051 56.100 0.073 0.000 0.967 153 R CB -0.949 29.401 30.300 0.083 0.000 0.861 153 R HN 0.322 nan 8.270 nan 0.000 0.442 154 I N 0.055 120.658 120.570 0.054 0.000 2.142 154 I HA -0.282 3.887 4.170 -0.001 0.000 0.240 154 I C 1.876 177.961 176.117 -0.053 0.000 1.078 154 I CA 1.704 63.032 61.300 0.046 0.000 1.343 154 I CB -0.423 37.651 38.000 0.124 0.000 1.046 154 I HN 0.191 nan 8.210 nan 0.000 0.405 155 D N 0.877 121.253 120.400 -0.040 0.000 2.104 155 D HA -0.144 4.496 4.640 -0.001 0.000 0.194 155 D C 2.164 178.429 176.300 -0.059 0.000 0.994 155 D CA 1.658 55.621 54.000 -0.061 0.000 0.830 155 D CB -0.477 40.300 40.800 -0.038 0.000 0.959 155 D HN 0.358 nan 8.370 nan 0.000 0.452 156 G N 0.424 109.206 108.800 -0.029 0.000 2.442 156 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.219 156 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.219 156 G C 1.783 176.639 174.900 -0.073 0.000 1.141 156 G CA 0.439 45.520 45.100 -0.032 0.000 0.763 156 G HN 0.305 nan 8.290 nan 0.000 0.554 157 L N 0.329 121.468 121.223 -0.140 0.000 2.270 157 L HA 0.064 4.403 4.340 -0.001 0.000 0.210 157 L C 2.791 179.532 176.870 -0.215 0.000 1.104 157 L CA 1.288 55.987 54.840 -0.235 0.000 0.804 157 L CB -0.138 41.650 42.059 -0.452 0.000 0.937 157 L HN 0.341 nan 8.230 nan 0.000 0.450 158 K N 0.315 120.613 120.400 -0.169 0.000 2.211 158 K HA -0.114 4.205 4.320 -0.001 0.000 0.203 158 K C 1.976 178.605 176.600 0.049 0.000 1.050 158 K CA 1.141 57.396 56.287 -0.052 0.000 0.945 158 K CB -0.114 32.265 32.500 -0.202 0.000 0.732 158 K HN 0.127 nan 8.250 nan 0.000 0.451 159 R N 0.061 120.554 120.500 -0.010 0.000 2.200 159 R HA 0.187 4.527 4.340 -0.001 0.000 0.208 159 R C 1.621 177.939 176.300 0.029 0.000 1.033 159 R CA 0.938 57.035 56.100 -0.004 0.000 1.000 159 R CB -0.121 30.164 30.300 -0.025 0.000 0.906 159 R HN 0.320 nan 8.270 nan 0.000 0.462 160 M N 0.733 120.361 119.600 0.047 0.000 2.628 160 M HA 0.052 4.531 4.480 -0.001 0.000 0.232 160 M C -0.214 176.197 176.300 0.185 0.000 1.128 160 M CA 0.143 55.513 55.300 0.116 0.000 1.040 160 M CB 0.187 32.860 32.600 0.122 0.000 1.608 160 M HN -0.041 nan 8.290 nan 0.000 0.507 161 L N 0.681 121.998 121.223 0.157 0.000 2.322 161 L HA 0.369 4.709 4.340 -0.001 0.000 0.279 161 L C 0.059 177.048 176.870 0.199 0.000 1.036 161 L CA -0.229 54.746 54.840 0.225 0.000 0.807 161 L CB 1.043 43.302 42.059 0.334 0.000 1.226 161 L HN -0.017 nan 8.230 nan 0.000 0.433 162 K N 2.056 122.567 120.400 0.185 0.000 2.138 162 K HA 0.086 4.405 4.320 -0.001 0.000 0.251 162 K C 1.050 177.743 176.600 0.154 0.000 1.015 162 K CA 0.103 56.462 56.287 0.120 0.000 0.917 162 K CB 0.708 33.265 32.500 0.095 0.000 1.021 162 K HN 0.731 nan 8.250 nan 0.000 0.485 163 E N 0.663 120.900 120.200 0.060 0.000 2.114 163 E HA -0.294 4.056 4.350 -0.001 0.000 0.199 163 E C 0.711 177.418 176.600 0.178 0.000 1.008 163 E CA 1.587 58.007 56.400 0.033 0.000 0.810 163 E CB -0.027 29.669 29.700 -0.005 0.000 0.739 163 E HN 0.443 nan 8.360 nan 0.000 0.456 164 D N 1.313 121.804 120.400 0.152 0.000 2.347 164 D HA 0.040 4.679 4.640 -0.001 0.000 0.215 164 D C 0.766 177.175 176.300 0.182 0.000 0.976 164 D CA 0.765 54.858 54.000 0.155 0.000 0.884 164 D CB -0.398 40.460 40.800 0.095 0.000 0.915 164 D HN 0.260 nan 8.370 nan 0.000 0.526 165 G N 0.453 109.398 108.800 0.241 0.000 2.469 165 G HA2 0.129 4.088 3.960 -0.001 0.000 0.229 165 G HA3 0.129 4.088 3.960 -0.001 0.000 0.229 165 G C -0.018 174.900 174.900 0.030 0.000 1.222 165 G CA -0.034 45.178 45.100 0.186 0.000 0.861 165 G HN 0.044 nan 8.290 nan 0.000 0.538 166 V N 2.486 122.346 119.914 -0.090 0.000 2.789 166 V HA 0.607 4.726 4.120 -0.001 0.000 0.311 166 V C -1.001 174.883 176.094 -0.349 0.000 1.073 166 V CA -0.727 61.383 62.300 -0.317 0.000 0.921 166 V CB 1.955 33.556 31.823 -0.369 0.000 1.009 166 V HN 0.695 nan 8.190 nan 0.000 0.426 167 F N 5.710 125.200 119.950 -0.767 0.000 2.539 167 F HA 0.774 5.301 4.527 -0.000 0.000 0.328 167 F C -1.096 174.260 175.800 -0.741 0.000 1.148 167 F CA -1.353 56.219 58.000 -0.713 0.000 0.940 167 F CB 1.320 39.892 39.000 -0.713 0.000 1.194 167 F HN 0.291 nan 8.300 nan 0.000 0.438 168 I N 5.492 125.464 120.570 -0.996 0.000 2.362 168 I HA 0.491 4.660 4.170 -0.001 0.000 0.289 168 I C -0.235 175.393 176.117 -0.815 0.000 0.994 168 I CA -0.091 60.716 61.300 -0.822 0.000 1.158 168 I CB 1.587 39.213 38.000 -0.623 0.000 1.315 168 I HN 0.588 nan 8.210 nan 0.000 0.451 169 S N 4.848 120.105 115.700 -0.739 0.000 2.671 169 S HA 0.849 5.319 4.470 -0.001 0.000 0.299 169 S C -0.612 173.836 174.600 -0.253 0.000 1.116 169 S CA -0.860 57.020 58.200 -0.534 0.000 0.912 169 S CB 1.744 64.509 63.200 -0.726 0.000 1.130 169 S HN 0.181 nan 8.310 nan 0.000 0.501 170 V N 0.825 120.642 119.914 -0.162 0.000 2.617 170 V HA 0.893 5.013 4.120 -0.001 0.000 0.298 170 V C 0.526 176.489 176.094 -0.218 0.000 1.048 170 V CA 0.207 62.407 62.300 -0.166 0.000 0.964 170 V CB 0.909 32.677 31.823 -0.092 0.000 1.004 170 V HN 1.353 nan 8.190 nan 0.000 0.466 171 A N 3.715 126.352 122.820 -0.305 0.000 2.529 171 A HA 0.790 5.109 4.320 -0.001 0.000 0.296 171 A C -0.988 176.445 177.584 -0.251 0.000 1.205 171 A CA -0.841 51.053 52.037 -0.240 0.000 0.671 171 A CB 1.296 20.151 19.000 -0.242 0.000 1.301 171 A HN 0.544 nan 8.150 nan 0.000 0.450 172 K N 0.978 121.279 120.400 -0.166 0.000 2.155 172 K HA 0.241 4.561 4.320 -0.001 0.000 0.237 172 K C -0.082 176.457 176.600 -0.102 0.000 1.040 172 K CA -0.401 55.821 56.287 -0.109 0.000 0.912 172 K CB 0.070 32.544 32.500 -0.043 0.000 1.137 172 K HN 0.786 nan 8.250 nan 0.000 0.498 173 H N 3.827 122.832 119.070 -0.108 0.000 2.848 173 H HA 0.022 4.578 4.556 -0.001 0.000 0.317 173 H C -1.546 173.787 175.328 0.009 0.000 1.046 173 H CA -1.392 54.613 56.048 -0.072 0.000 1.470 173 H CB 1.020 30.760 29.762 -0.037 0.000 1.483 173 H HN 0.180 nan 8.280 nan 0.000 0.548 174 P HA -0.186 nan 4.420 nan 0.000 0.220 174 P C 1.527 178.940 177.300 0.188 0.000 1.144 174 P CA 0.867 63.972 63.100 0.009 0.000 0.800 174 P CB 0.643 32.318 31.700 -0.041 0.000 0.772 175 L N -1.619 119.693 121.223 0.148 0.000 2.262 175 L HA 0.034 4.373 4.340 -0.001 0.000 0.197 175 L C 2.482 179.535 176.870 0.303 0.000 1.073 175 L CA 0.423 55.432 54.840 0.282 0.000 0.800 175 L CB -0.661 41.594 42.059 0.327 0.000 0.987 175 L HN -0.129 nan 8.230 nan 0.000 0.470 176 L N 0.389 121.830 121.223 0.364 0.000 2.079 176 L HA -0.134 4.206 4.340 -0.001 0.000 0.210 176 L C 0.760 177.682 176.870 0.087 0.000 1.081 176 L CA 1.816 56.758 54.840 0.170 0.000 0.752 176 L CB -0.189 41.928 42.059 0.097 0.000 0.896 176 L HN 0.239 nan 8.230 nan 0.000 0.433 177 E N -2.231 118.023 120.200 0.090 0.000 3.935 177 E HA 0.076 4.426 4.350 -0.001 0.000 0.226 177 E C 0.515 177.109 176.600 -0.011 0.000 1.220 177 E CA 0.045 56.426 56.400 -0.032 0.000 1.226 177 E CB 0.309 30.008 29.700 -0.002 0.000 1.237 177 E HN 0.541 nan 8.360 nan 0.000 0.417 178 H N -1.687 117.456 119.070 0.121 0.000 2.421 178 H HA -0.094 4.461 4.556 -0.001 0.000 0.298 178 H C 1.621 177.066 175.328 0.196 0.000 1.087 178 H CA 0.984 57.142 56.048 0.185 0.000 1.330 178 H CB -0.267 29.475 29.762 -0.034 0.000 1.388 178 H HN 0.114 nan 8.280 nan 0.000 0.526 179 V N 0.502 120.327 119.914 -0.149 0.000 2.427 179 V HA -0.245 3.875 4.120 -0.001 0.000 0.248 179 V C 2.363 178.491 176.094 0.057 0.000 1.051 179 V CA 1.896 64.207 62.300 0.018 0.000 1.048 179 V CB -0.457 31.319 31.823 -0.078 0.000 0.666 179 V HN 0.537 nan 8.190 nan 0.000 0.456 180 S N -0.297 115.413 115.700 0.017 0.000 2.345 180 S HA -0.208 4.261 4.470 -0.001 0.000 0.219 180 S C 1.935 176.547 174.600 0.020 0.000 1.031 180 S CA 1.893 60.100 58.200 0.011 0.000 0.984 180 S CB -0.405 62.787 63.200 -0.014 0.000 0.874 180 S HN 0.502 nan 8.310 nan 0.000 0.451 181 M N 2.029 121.653 119.600 0.040 0.000 2.149 181 M HA -0.123 4.357 4.480 -0.001 0.000 0.261 181 M C 2.006 178.283 176.300 -0.039 0.000 1.064 181 M CA 1.581 56.847 55.300 -0.057 0.000 1.102 181 M CB -0.672 31.874 32.600 -0.091 0.000 1.369 181 M HN 0.215 nan 8.290 nan 0.000 0.408 182 Q N 0.240 120.184 119.800 0.239 0.000 2.084 182 Q HA -0.200 4.139 4.340 -0.001 0.000 0.202 182 Q C 1.974 178.040 176.000 0.109 0.000 0.978 182 Q CA 2.281 58.257 55.803 0.287 0.000 0.844 182 Q CB -0.602 28.358 28.738 0.370 0.000 0.898 182 Q HN 0.735 nan 8.270 nan 0.000 0.426 183 N N -0.536 118.210 118.700 0.076 0.000 2.142 183 N HA -0.153 4.587 4.740 -0.001 0.000 0.186 183 N C 1.550 177.067 175.510 0.012 0.000 1.023 183 N CA 1.454 54.528 53.050 0.041 0.000 0.852 183 N CB -0.185 38.322 38.487 0.032 0.000 0.998 183 N HN 0.349 nan 8.380 nan 0.000 0.424 184 A N 1.448 124.256 122.820 -0.020 0.000 1.940 184 A HA -0.066 4.254 4.320 -0.001 0.000 0.219 184 A C 2.481 180.037 177.584 -0.047 0.000 1.176 184 A CA 0.852 52.861 52.037 -0.047 0.000 0.631 184 A CB -0.596 18.345 19.000 -0.098 0.000 0.814 184 A HN 0.356 nan 8.150 nan 0.000 0.446 185 L N -1.189 119.994 121.223 -0.067 0.000 2.109 185 L HA -0.129 4.210 4.340 -0.001 0.000 0.207 185 L C 2.577 179.455 176.870 0.014 0.000 1.086 185 L CA 1.567 56.374 54.840 -0.055 0.000 0.760 185 L CB -0.315 41.677 42.059 -0.113 0.000 0.910 185 L HN 0.339 nan 8.230 nan 0.000 0.437 186 K N 0.782 121.200 120.400 0.030 0.000 2.009 186 K HA -0.183 4.137 4.320 -0.001 0.000 0.210 186 K C 1.831 178.460 176.600 0.048 0.000 1.049 186 K CA 1.653 57.969 56.287 0.047 0.000 0.929 186 K CB -0.289 32.240 32.500 0.049 0.000 0.714 186 K HN 0.139 nan 8.250 nan 0.000 0.440 187 N N 0.208 118.932 118.700 0.040 0.000 2.036 187 N HA -0.195 4.545 4.740 -0.001 0.000 0.195 187 N C 1.684 177.250 175.510 0.093 0.000 1.037 187 N CA 1.849 54.928 53.050 0.048 0.000 0.855 187 N CB -0.401 38.110 38.487 0.040 0.000 1.033 187 N HN 0.201 nan 8.380 nan 0.000 0.423 188 M N 0.736 120.406 119.600 0.116 0.000 2.108 188 M HA -0.012 4.468 4.480 -0.001 0.000 0.261 188 M C 1.893 178.344 176.300 0.251 0.000 1.066 188 M CA 1.415 56.848 55.300 0.222 0.000 1.107 188 M CB -0.960 31.711 32.600 0.118 0.000 1.356 188 M HN 0.204 nan 8.290 nan 0.000 0.406 189 G N -1.415 107.472 108.800 0.145 0.000 2.432 189 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.219 189 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.219 189 G C 1.534 176.496 174.900 0.103 0.000 1.135 189 G CA 0.746 45.924 45.100 0.131 0.000 0.767 189 G HN 0.634 nan 8.290 nan 0.000 0.550 190 G N 0.137 108.981 108.800 0.073 0.000 2.485 190 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.221 190 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.221 190 G C 1.602 176.501 174.900 -0.001 0.000 1.115 190 G CA 2.117 47.236 45.100 0.031 0.000 0.751 190 G HN 1.077 nan 8.290 nan 0.000 0.567 191 V N -4.728 115.170 119.914 -0.028 0.000 3.485 191 V HA 0.572 4.692 4.120 -0.001 0.000 0.280 191 V C 0.027 175.965 176.094 -0.260 0.000 1.495 191 V CA -0.627 61.569 62.300 -0.175 0.000 1.018 191 V CB -0.174 31.449 31.823 -0.334 0.000 0.818 191 V HN -0.047 nan 8.190 nan 0.000 0.436 192 F N 1.206 121.203 119.950 0.079 0.000 2.469 192 F HA 0.676 5.202 4.527 -0.001 0.000 0.332 192 F C 1.529 177.371 175.800 0.071 0.000 1.103 192 F CA -0.194 57.822 58.000 0.027 0.000 0.979 192 F CB 2.272 41.210 39.000 -0.104 0.000 1.137 192 F HN -0.153 nan 8.300 nan 0.000 0.463 193 S N 0.608 116.491 115.700 0.305 0.000 2.489 193 S HA 0.081 4.551 4.470 -0.001 0.000 0.228 193 S C 0.331 175.041 174.600 0.184 0.000 0.995 193 S CA 0.275 58.605 58.200 0.217 0.000 0.934 193 S CB 0.038 63.371 63.200 0.221 0.000 0.771 193 S HN 0.264 nan 8.310 nan 0.000 0.522 194 V N 1.655 121.679 119.914 0.184 0.000 2.409 194 V HA 0.752 4.872 4.120 -0.001 0.000 0.290 194 V C -0.650 175.496 176.094 0.086 0.000 1.017 194 V CA -0.684 61.693 62.300 0.128 0.000 0.841 194 V CB 1.106 33.005 31.823 0.127 0.000 1.003 194 V HN 0.226 nan 8.190 nan 0.000 0.426 195 A N 6.878 129.747 122.820 0.082 0.000 2.411 195 A HA 0.932 5.252 4.320 -0.001 0.000 0.285 195 A C -0.828 176.791 177.584 0.058 0.000 1.129 195 A CA -0.422 51.644 52.037 0.048 0.000 0.736 195 A CB 1.128 20.163 19.000 0.058 0.000 1.186 195 A HN 0.762 nan 8.150 nan 0.000 0.445 196 M N 4.876 124.540 119.600 0.107 0.000 2.267 196 M HA 0.407 4.887 4.480 -0.001 0.000 0.289 196 M C -2.807 173.617 176.300 0.206 0.000 1.043 196 M CA -1.671 53.731 55.300 0.170 0.000 0.928 196 M CB 3.455 36.182 32.600 0.213 0.000 1.613 196 M HN 0.453 nan 8.290 nan 0.000 0.450 197 P HA 0.521 nan 4.420 nan 0.000 0.281 197 P C -1.567 175.672 177.300 -0.101 0.000 1.249 197 P CA -0.175 62.837 63.100 -0.146 0.000 0.810 197 P CB 0.827 32.324 31.700 -0.338 0.000 1.008 198 F N 0.167 119.911 119.950 -0.344 0.000 2.711 198 F HA 0.761 5.288 4.527 -0.001 0.000 0.313 198 F C -1.830 173.858 175.800 -0.187 0.000 1.141 198 F CA -1.270 56.413 58.000 -0.529 0.000 0.941 198 F CB 0.753 38.968 39.000 -1.307 0.000 1.349 198 F HN 0.296 nan 8.300 nan 0.000 0.464 199 V N 0.323 120.336 119.914 0.165 0.000 3.167 199 V HA 0.897 5.017 4.120 -0.001 0.000 0.310 199 V C -1.171 175.125 176.094 0.336 0.000 1.207 199 V CA -0.643 61.795 62.300 0.230 0.000 1.059 199 V CB 2.105 33.983 31.823 0.092 0.000 1.079 199 V HN 1.469 nan 8.190 nan 0.000 0.446 200 A N 3.840 126.864 122.820 0.340 0.000 2.366 200 A HA 0.752 5.072 4.320 -0.001 0.000 0.322 200 A C -2.634 175.090 177.584 0.234 0.000 1.397 200 A CA -1.545 50.658 52.037 0.276 0.000 0.984 200 A CB -0.140 18.985 19.000 0.209 0.000 1.149 200 A HN 0.644 nan 8.150 nan 0.000 0.540 201 P HA 0.056 nan 4.420 nan 0.000 0.261 201 P C 0.723 178.139 177.300 0.194 0.000 1.173 201 P CA 0.255 63.457 63.100 0.170 0.000 0.760 201 P CB 0.346 32.110 31.700 0.106 0.000 0.783 202 L N -0.009 121.285 121.223 0.117 0.000 5.134 202 L HA -0.241 4.098 4.340 -0.001 0.000 0.407 202 L C 1.008 177.888 176.870 0.017 0.000 0.869 202 L CA 1.420 56.306 54.840 0.077 0.000 1.827 202 L CB -1.722 40.402 42.059 0.108 0.000 1.501 202 L HN 0.551 nan 8.230 nan 0.000 0.610 203 R N 1.241 121.756 120.500 0.025 0.000 4.576 203 R HA 0.171 4.511 4.340 -0.001 0.000 0.185 203 R C 1.376 177.663 176.300 -0.022 0.000 1.837 203 R CA -0.105 55.957 56.100 -0.064 0.000 1.520 203 R CB -0.370 29.902 30.300 -0.047 0.000 1.403 203 R HN 0.243 nan 8.270 nan 0.000 0.831 204 I N 1.356 121.904 120.570 -0.037 0.000 3.164 204 I HA -0.175 3.995 4.170 -0.001 0.000 0.278 204 I C 0.874 176.977 176.117 -0.024 0.000 1.320 204 I CA 0.577 61.862 61.300 -0.025 0.000 1.422 204 I CB 0.214 38.201 38.000 -0.022 0.000 1.066 204 I HN 0.603 nan 8.210 nan 0.000 0.503 205 L N -0.727 120.486 121.223 -0.017 0.000 2.592 205 L HA 0.232 4.571 4.340 -0.001 0.000 0.227 205 L C 0.636 177.571 176.870 0.109 0.000 1.127 205 L CA 0.508 55.365 54.840 0.029 0.000 0.884 205 L CB -0.859 41.173 42.059 -0.046 0.000 1.065 205 L HN 0.358 nan 8.230 nan 0.000 0.457 206 S N -2.083 113.663 115.700 0.077 0.000 2.549 206 S HA 0.259 4.729 4.470 -0.001 0.000 0.280 206 S C -0.226 174.381 174.600 0.012 0.000 1.109 206 S CA -0.758 57.494 58.200 0.085 0.000 0.905 206 S CB 1.648 64.920 63.200 0.120 0.000 1.081 206 S HN 0.236 nan 8.310 nan 0.000 0.477 207 N N 1.191 119.896 118.700 0.009 0.000 3.124 207 N HA 0.201 4.940 4.740 -0.001 0.000 0.284 207 N C -0.585 174.923 175.510 -0.003 0.000 1.209 207 N CA -0.157 52.889 53.050 -0.007 0.000 1.149 207 N CB -0.105 38.384 38.487 0.003 0.000 1.434 207 N HN 0.552 nan 8.380 nan 0.000 0.529 208 K N 1.060 121.454 120.400 -0.011 0.000 2.477 208 K HA 0.619 4.938 4.320 -0.001 0.000 0.255 208 K C -0.885 175.530 176.600 -0.309 0.000 0.952 208 K CA -0.831 55.346 56.287 -0.184 0.000 0.826 208 K CB 1.963 34.325 32.500 -0.231 0.000 1.331 208 K HN 0.323 nan 8.250 nan 0.000 0.437 209 G N 1.083 109.524 108.800 -0.598 0.000 2.949 209 G HA2 0.688 4.648 3.960 -0.001 0.000 0.285 209 G HA3 0.688 4.648 3.960 -0.001 0.000 0.285 209 G C -1.934 172.289 174.900 -1.129 0.000 1.395 209 G CA -0.576 44.113 45.100 -0.686 0.000 0.901 209 G HN 0.468 nan 8.290 nan 0.000 0.519 210 Y N -1.712 118.180 120.300 -0.679 0.000 2.624 210 Y HA 0.610 5.160 4.550 -0.001 0.000 0.334 210 Y C -0.348 174.972 175.900 -0.967 0.000 1.155 210 Y CA -0.926 56.624 58.100 -0.918 0.000 1.046 210 Y CB 2.139 39.720 38.460 -1.465 0.000 1.316 210 Y HN 0.407 nan 8.280 nan 0.000 0.457 211 I N 1.591 121.871 120.570 -0.484 0.000 2.545 211 I HA 0.269 4.439 4.170 -0.001 0.000 0.292 211 I C -1.588 174.480 176.117 -0.081 0.000 1.040 211 I CA -1.034 60.105 61.300 -0.269 0.000 1.068 211 I CB 2.268 40.112 38.000 -0.259 0.000 1.251 211 I HN 0.584 nan 8.210 nan 0.000 0.424 212 Y N 5.965 126.294 120.300 0.048 0.000 2.417 212 Y HA 0.724 5.273 4.550 -0.001 0.000 0.336 212 Y C -0.270 175.533 175.900 -0.162 0.000 0.961 212 Y CA -0.628 57.497 58.100 0.043 0.000 1.215 212 Y CB 1.037 39.674 38.460 0.294 0.000 1.120 212 Y HN 0.602 nan 8.280 nan 0.000 0.499 213 A N 4.181 126.690 122.820 -0.519 0.000 2.337 213 A HA 0.911 5.231 4.320 -0.001 0.000 0.331 213 A C -0.684 176.424 177.584 -0.793 0.000 1.137 213 A CA 0.132 51.774 52.037 -0.659 0.000 0.807 213 A CB 1.062 19.397 19.000 -1.108 0.000 1.250 213 A HN 1.008 nan 8.150 nan 0.000 0.468 214 S N -0.406 114.987 115.700 -0.513 0.000 2.656 214 S HA 0.587 5.057 4.470 -0.001 0.000 0.265 214 S C -0.361 174.204 174.600 -0.058 0.000 1.132 214 S CA -0.449 57.557 58.200 -0.322 0.000 0.819 214 S CB -0.066 63.067 63.200 -0.111 0.000 1.119 214 S HN 0.545 nan 8.310 nan 0.000 0.476 215 F N 1.299 121.415 119.950 0.276 0.000 2.582 215 F HA 0.411 4.938 4.527 -0.000 0.000 0.290 215 F C 1.616 177.500 175.800 0.139 0.000 1.115 215 F CA 0.265 58.387 58.000 0.202 0.000 1.445 215 F CB 0.348 39.430 39.000 0.136 0.000 1.126 215 F HN 0.754 nan 8.300 nan 0.000 0.574 216 K N -0.666 119.905 120.400 0.286 0.000 2.887 216 K HA 0.220 4.540 4.320 -0.001 0.000 0.165 216 K C -0.660 176.041 176.600 0.168 0.000 1.121 216 K CA -0.093 56.315 56.287 0.202 0.000 1.128 216 K CB -0.110 32.496 32.500 0.177 0.000 0.763 216 K HN -0.144 nan 8.250 nan 0.000 0.422 217 T N 1.299 115.959 114.554 0.177 0.000 2.833 217 T HA 0.185 4.534 4.350 -0.001 0.000 0.297 217 T C -1.410 173.416 174.700 0.211 0.000 1.015 217 T CA -0.484 61.725 62.100 0.181 0.000 0.963 217 T CB 0.917 69.892 68.868 0.179 0.000 0.955 217 T HN 0.261 nan 8.240 nan 0.000 0.449 218 H N 5.745 124.836 119.070 0.035 0.000 2.690 218 H HA 0.253 4.808 4.556 -0.001 0.000 0.314 218 H C -1.351 173.834 175.328 -0.238 0.000 1.069 218 H CA -1.760 54.241 56.048 -0.077 0.000 1.436 218 H CB 1.328 31.039 29.762 -0.085 0.000 1.462 218 H HN 0.243 nan 8.280 nan 0.000 0.511 219 P HA -0.143 nan 4.420 nan 0.000 0.222 219 P C 0.824 177.802 177.300 -0.536 0.000 1.147 219 P CA 1.122 63.616 63.100 -1.010 0.000 0.790 219 P CB 0.679 31.326 31.700 -1.756 0.000 0.780 220 L N -1.046 119.945 121.223 -0.388 0.000 2.362 220 L HA 0.144 4.483 4.340 -0.001 0.000 0.204 220 L C 2.515 179.395 176.870 0.017 0.000 1.060 220 L CA 0.721 55.487 54.840 -0.125 0.000 0.827 220 L CB -0.343 41.652 42.059 -0.107 0.000 1.027 220 L HN -0.163 nan 8.230 nan 0.000 0.474 221 K N -0.073 120.428 120.400 0.168 0.000 2.167 221 K HA -0.050 4.270 4.320 -0.001 0.000 0.203 221 K C 0.544 177.136 176.600 -0.013 0.000 1.052 221 K CA 0.792 57.075 56.287 -0.007 0.000 0.956 221 K CB 0.134 32.536 32.500 -0.164 0.000 0.735 221 K HN 0.137 nan 8.250 nan 0.000 0.451 222 D N 0.793 121.201 120.400 0.013 0.000 2.342 222 D HA 0.042 4.682 4.640 -0.001 0.000 0.221 222 D C -0.014 176.266 176.300 -0.033 0.000 1.101 222 D CA 0.096 54.097 54.000 0.001 0.000 0.837 222 D CB 0.158 40.982 40.800 0.040 0.000 0.938 222 D HN 0.088 nan 8.370 nan 0.000 0.508 223 L N 0.909 122.083 121.223 -0.081 0.000 2.410 223 L HA 0.188 4.527 4.340 -0.001 0.000 0.273 223 L C -0.084 176.729 176.870 -0.094 0.000 1.152 223 L CA 0.227 54.976 54.840 -0.151 0.000 0.855 223 L CB 0.469 42.359 42.059 -0.282 0.000 1.129 223 L HN -0.211 nan 8.230 nan 0.000 0.463 224 M N 4.389 123.950 119.600 -0.065 0.000 2.036 224 M HA 0.089 4.569 4.480 -0.001 0.000 0.337 224 M C 1.212 177.499 176.300 -0.021 0.000 1.012 224 M CA -0.253 55.029 55.300 -0.030 0.000 0.962 224 M CB 1.491 34.090 32.600 -0.002 0.000 1.423 224 M HN 0.663 nan 8.290 nan 0.000 0.405 225 T N 2.501 117.035 114.554 -0.034 0.000 2.737 225 T HA -0.057 4.293 4.350 -0.001 0.000 0.269 225 T C -1.006 173.694 174.700 0.001 0.000 1.040 225 T CA 1.699 63.784 62.100 -0.025 0.000 1.142 225 T CB -0.429 68.418 68.868 -0.035 0.000 0.861 225 T HN 0.371 nan 8.240 nan 0.000 0.456 226 P HA -0.011 nan 4.420 nan 0.000 0.218 226 P C 1.427 178.746 177.300 0.032 0.000 1.149 226 P CA 1.241 64.350 63.100 0.014 0.000 0.817 226 P CB -0.053 31.654 31.700 0.013 0.000 0.785 227 K N -0.855 119.575 120.400 0.049 0.000 2.155 227 K HA -0.032 4.288 4.320 -0.001 0.000 0.203 227 K C 2.025 178.679 176.600 0.090 0.000 1.052 227 K CA 1.007 57.348 56.287 0.091 0.000 0.948 227 K CB -0.464 32.110 32.500 0.124 0.000 0.728 227 K HN 0.204 nan 8.250 nan 0.000 0.448 228 I N 1.515 122.136 120.570 0.085 0.000 2.133 228 I HA -0.262 3.908 4.170 -0.001 0.000 0.238 228 I C 2.004 178.152 176.117 0.052 0.000 1.074 228 I CA 1.492 62.862 61.300 0.116 0.000 1.342 228 I CB -0.374 37.692 38.000 0.110 0.000 1.053 228 I HN 0.183 nan 8.210 nan 0.000 0.404 229 E N 1.143 121.358 120.200 0.025 0.000 2.265 229 E HA -0.166 4.183 4.350 -0.001 0.000 0.196 229 E C 2.146 178.744 176.600 -0.003 0.000 0.996 229 E CA 1.087 57.491 56.400 0.006 0.000 0.832 229 E CB -0.166 29.534 29.700 0.000 0.000 0.756 229 E HN 0.528 nan 8.360 nan 0.000 0.491 230 A N 1.218 124.036 122.820 -0.002 0.000 2.067 230 A HA 0.018 4.337 4.320 -0.001 0.000 0.217 230 A C 1.228 178.780 177.584 -0.054 0.000 1.156 230 A CA 0.138 52.165 52.037 -0.016 0.000 0.683 230 A CB -0.272 18.729 19.000 0.002 0.000 0.808 230 A HN 0.073 nan 8.150 nan 0.000 0.455 231 L N 0.308 121.479 121.223 -0.088 0.000 2.483 231 L HA 0.185 4.525 4.340 -0.001 0.000 0.276 231 L C 0.686 177.485 176.870 -0.117 0.000 1.213 231 L CA 0.052 54.784 54.840 -0.180 0.000 0.843 231 L CB 0.588 42.460 42.059 -0.311 0.000 1.107 231 L HN 0.172 nan 8.230 nan 0.000 0.487 232 T N 0.127 114.607 114.554 -0.123 0.000 2.924 232 T HA 0.362 4.711 4.350 -0.001 0.000 0.291 232 T C 0.199 174.877 174.700 -0.037 0.000 1.045 232 T CA 0.144 62.208 62.100 -0.061 0.000 1.015 232 T CB 1.149 69.989 68.868 -0.046 0.000 1.103 232 T HN 0.842 nan 8.240 nan 0.000 0.496 233 S N -0.007 115.698 115.700 0.009 0.000 3.581 233 S HA -0.150 4.320 4.470 -0.001 0.000 0.354 233 S C 0.041 174.691 174.600 0.084 0.000 1.059 233 S CA 0.615 58.844 58.200 0.050 0.000 1.060 233 S CB -3.226 60.013 63.200 0.065 0.000 0.908 233 S HN 1.484 nan 8.310 nan 0.000 0.475 234 V N -2.199 117.767 119.914 0.087 0.000 2.472 234 V HA 0.747 4.867 4.120 -0.001 0.000 0.290 234 V C 1.001 177.215 176.094 0.200 0.000 1.037 234 V CA -1.024 61.377 62.300 0.168 0.000 0.908 234 V CB 1.450 33.359 31.823 0.143 0.000 0.985 234 V HN 0.408 nan 8.190 nan 0.000 0.454 235 R N 1.720 122.401 120.500 0.300 0.000 2.404 235 R HA 0.293 4.633 4.340 -0.001 0.000 0.237 235 R C 0.754 177.311 176.300 0.428 0.000 0.907 235 R CA 0.292 56.576 56.100 0.306 0.000 1.063 235 R CB 0.353 30.793 30.300 0.233 0.000 1.134 235 R HN 0.907 nan 8.270 nan 0.000 0.529 236 Y N -0.970 119.521 120.300 0.319 0.000 2.846 236 Y HA 0.226 4.776 4.550 -0.001 0.000 0.258 236 Y C -0.087 175.936 175.900 0.205 0.000 1.077 236 Y CA -0.709 57.534 58.100 0.239 0.000 1.270 236 Y CB 0.321 38.880 38.460 0.165 0.000 1.476 236 Y HN -0.098 nan 8.280 nan 0.000 0.460 237 Y N 4.280 124.696 120.300 0.192 0.000 2.597 237 Y HA 0.287 4.837 4.550 -0.001 0.000 0.336 237 Y C -0.374 175.534 175.900 0.013 0.000 1.216 237 Y CA 0.651 58.810 58.100 0.100 0.000 1.463 237 Y CB 0.171 38.837 38.460 0.343 0.000 1.303 237 Y HN 0.541 nan 8.280 nan 0.000 0.576 238 N N 1.071 119.365 118.700 -0.676 0.000 3.261 238 N HA 0.077 4.817 4.740 -0.001 0.000 0.248 238 N C -0.129 175.006 175.510 -0.625 0.000 1.498 238 N CA -0.491 52.272 53.050 -0.478 0.000 0.884 238 N CB 0.452 38.805 38.487 -0.223 0.000 1.428 238 N HN 0.558 nan 8.380 nan 0.000 0.517 239 E N -0.749 119.251 120.200 -0.332 0.000 2.106 239 E HA -0.184 4.166 4.350 -0.001 0.000 0.192 239 E C 0.093 176.595 176.600 -0.164 0.000 0.984 239 E CA 1.484 57.740 56.400 -0.239 0.000 0.806 239 E CB -0.101 29.512 29.700 -0.146 0.000 0.750 239 E HN 0.528 nan 8.360 nan 0.000 0.458 240 D N 0.463 120.769 120.400 -0.156 0.000 2.104 240 D HA -0.176 4.464 4.640 -0.001 0.000 0.194 240 D C 1.972 178.204 176.300 -0.113 0.000 0.994 240 D CA 0.976 54.911 54.000 -0.107 0.000 0.830 240 D CB -0.188 40.552 40.800 -0.100 0.000 0.959 240 D HN 0.233 nan 8.370 nan 0.000 0.452 241 I N 0.465 120.912 120.570 -0.205 0.000 2.226 241 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 241 I C 2.309 178.357 176.117 -0.114 0.000 1.100 241 I CA 1.123 62.297 61.300 -0.209 0.000 1.374 241 I CB -0.641 37.108 38.000 -0.420 0.000 1.057 241 I HN 0.101 nan 8.210 nan 0.000 0.413 242 H N 0.743 119.656 119.070 -0.261 0.000 2.290 242 H HA -0.145 4.411 4.556 -0.001 0.000 0.298 242 H C 2.501 177.846 175.328 0.028 0.000 1.087 242 H CA 2.010 57.989 56.048 -0.114 0.000 1.291 242 H CB 0.088 29.755 29.762 -0.159 0.000 1.369 242 H HN 0.135 nan 8.280 nan 0.000 0.492 243 R N -0.221 120.396 120.500 0.196 0.000 2.075 243 R HA -0.027 4.313 4.340 -0.001 0.000 0.232 243 R C 2.585 178.975 176.300 0.149 0.000 1.126 243 R CA 0.886 57.092 56.100 0.177 0.000 0.963 243 R CB -0.238 30.112 30.300 0.082 0.000 0.858 243 R HN 0.384 nan 8.270 nan 0.000 0.435 244 A N 1.325 124.187 122.820 0.071 0.000 2.019 244 A HA -0.100 4.219 4.320 -0.001 0.000 0.219 244 A C 2.328 179.948 177.584 0.061 0.000 1.164 244 A CA 1.537 53.608 52.037 0.057 0.000 0.644 244 A CB -0.545 18.466 19.000 0.018 0.000 0.805 244 A HN 0.395 nan 8.150 nan 0.000 0.449 245 A N -1.361 121.470 122.820 0.018 0.000 2.024 245 A HA -0.021 4.298 4.320 -0.001 0.000 0.220 245 A C 1.609 179.081 177.584 -0.186 0.000 1.164 245 A CA 1.328 53.309 52.037 -0.092 0.000 0.643 245 A CB -0.666 18.158 19.000 -0.293 0.000 0.806 245 A HN 0.517 nan 8.150 nan 0.000 0.451 246 F N -0.281 119.670 119.950 0.002 0.000 2.727 246 F HA 0.418 4.945 4.527 -0.001 0.000 0.302 246 F C 1.399 177.224 175.800 0.042 0.000 1.097 246 F CA -0.045 57.973 58.000 0.029 0.000 1.330 246 F CB 0.019 38.996 39.000 -0.038 0.000 1.084 246 F HN 0.176 nan 8.300 nan 0.000 0.578 247 A N 1.513 124.429 122.820 0.160 0.000 2.477 247 A HA 0.513 4.833 4.320 -0.001 0.000 0.246 247 A C -0.432 177.214 177.584 0.104 0.000 1.078 247 A CA 0.151 52.260 52.037 0.120 0.000 0.770 247 A CB 0.082 19.134 19.000 0.088 0.000 1.011 247 A HN 0.334 nan 8.150 nan 0.000 0.494 248 L N 4.193 125.478 121.223 0.104 0.000 2.408 248 L HA 0.441 4.781 4.340 -0.001 0.000 0.268 248 L C -2.015 174.900 176.870 0.076 0.000 0.986 248 L CA -1.986 52.915 54.840 0.102 0.000 0.820 248 L CB 2.579 44.723 42.059 0.142 0.000 1.303 248 L HN 0.585 nan 8.230 nan 0.000 0.411 249 P HA 0.024 nan 4.420 nan 0.000 0.271 249 P C 0.084 177.399 177.300 0.025 0.000 1.233 249 P CA -0.353 62.770 63.100 0.038 0.000 0.789 249 P CB 1.180 32.899 31.700 0.031 0.000 0.951 250 K N 1.618 122.026 120.400 0.012 0.000 2.001 250 K HA -0.249 4.070 4.320 -0.001 0.000 0.214 250 K C 2.048 178.636 176.600 -0.020 0.000 1.050 250 K CA 2.322 58.610 56.287 0.002 0.000 0.934 250 K CB -0.479 32.020 32.500 -0.002 0.000 0.718 250 K HN 0.548 nan 8.250 nan 0.000 0.443 251 N N 0.855 119.531 118.700 -0.041 0.000 2.036 251 N HA -0.230 4.510 4.740 -0.001 0.000 0.195 251 N C 1.764 177.196 175.510 -0.131 0.000 1.037 251 N CA 1.668 54.668 53.050 -0.083 0.000 0.855 251 N CB -0.736 37.694 38.487 -0.096 0.000 1.033 251 N HN 0.122 nan 8.380 nan 0.000 0.423 252 L N 1.380 122.527 121.223 -0.127 0.000 2.081 252 L HA -0.112 4.228 4.340 -0.001 0.000 0.212 252 L C 2.818 179.625 176.870 -0.105 0.000 1.080 252 L CA 1.469 56.190 54.840 -0.198 0.000 0.754 252 L CB -1.137 40.895 42.059 -0.045 0.000 0.893 252 L HN 0.311 nan 8.230 nan 0.000 0.433 253 Q N -0.918 118.886 119.800 0.008 0.000 2.124 253 Q HA -0.227 4.113 4.340 -0.001 0.000 0.202 253 Q C 2.061 178.078 176.000 0.028 0.000 0.977 253 Q CA 1.671 57.515 55.803 0.069 0.000 0.850 253 Q CB -0.108 28.667 28.738 0.062 0.000 0.901 253 Q HN 0.623 nan 8.270 nan 0.000 0.429 254 E N -0.063 120.117 120.200 -0.033 0.000 2.072 254 E HA -0.137 4.213 4.350 -0.001 0.000 0.191 254 E C 2.108 178.659 176.600 -0.082 0.000 0.985 254 E CA 1.239 57.613 56.400 -0.044 0.000 0.801 254 E CB 0.048 29.713 29.700 -0.059 0.000 0.750 254 E HN 0.126 nan 8.360 nan 0.000 0.452 255 V N 0.638 120.430 119.914 -0.203 0.000 2.343 255 V HA -0.214 3.906 4.120 -0.001 0.000 0.247 255 V C 1.613 177.575 176.094 -0.221 0.000 1.051 255 V CA 1.566 63.671 62.300 -0.326 0.000 1.036 255 V CB -0.392 31.036 31.823 -0.659 0.000 0.654 255 V HN 0.191 nan 8.190 nan 0.000 0.451 256 F N -0.287 119.667 119.950 0.006 0.000 2.727 256 F HA 0.268 4.795 4.527 -0.001 0.000 0.302 256 F C 1.813 177.630 175.800 0.028 0.000 1.097 256 F CA -0.442 57.571 58.000 0.021 0.000 1.330 256 F CB -0.610 38.405 39.000 0.024 0.000 1.084 256 F HN 0.007 nan 8.300 nan 0.000 0.578 257 K N 1.325 121.826 120.400 0.168 0.000 2.031 257 K HA -0.266 4.054 4.320 -0.001 0.000 0.228 257 K C 1.217 177.883 176.600 0.111 0.000 1.050 257 K CA 2.503 58.859 56.287 0.115 0.000 0.980 257 K CB -0.617 31.922 32.500 0.065 0.000 0.738 257 K HN 0.108 nan 8.250 nan 0.000 0.451 258 D N -0.681 119.777 120.400 0.097 0.000 2.349 258 D HA -0.013 4.627 4.640 -0.001 0.000 0.224 258 D C 0.723 177.079 176.300 0.093 0.000 1.029 258 D CA 0.373 54.423 54.000 0.084 0.000 0.879 258 D CB -0.047 40.792 40.800 0.065 0.000 0.906 258 D HN 0.270 nan 8.370 nan 0.000 0.528 259 N N -0.078 118.693 118.700 0.119 0.000 2.322 259 N HA 0.045 4.785 4.740 -0.001 0.000 0.181 259 N C 0.172 175.730 175.510 0.079 0.000 1.088 259 N CA -0.020 53.092 53.050 0.103 0.000 0.885 259 N CB 0.789 39.355 38.487 0.132 0.000 1.013 259 N HN 0.046 nan 8.380 nan 0.000 0.472 260 I N 1.881 122.510 120.570 0.098 0.000 2.363 260 I HA 0.073 4.243 4.170 -0.001 0.000 0.292 260 I C 0.183 176.352 176.117 0.086 0.000 1.075 260 I CA -0.085 61.264 61.300 0.082 0.000 1.333 260 I CB 0.369 38.435 38.000 0.110 0.000 1.415 260 I HN -0.231 nan 8.210 nan 0.000 0.502 261 K N 4.783 125.232 120.400 0.082 0.000 2.363 261 K HA 0.203 4.523 4.320 -0.001 0.000 0.240 261 K C 0.436 177.097 176.600 0.100 0.000 1.169 261 K CA -0.117 56.227 56.287 0.095 0.000 1.131 261 K CB 0.741 33.305 32.500 0.108 0.000 1.771 261 K HN 0.524 nan 8.250 nan 0.000 0.380 262 S N 0.000 115.766 115.700 0.109 0.000 2.498 262 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 262 S CA 0.000 58.291 58.200 0.152 0.000 1.107 262 S CB 0.000 63.301 63.200 0.169 0.000 0.593 262 S HN 0.000 nan 8.310 nan 0.000 0.517