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 1yex_1_D DATA FIRST_RESID 1 DATA SEQUENCE SLINTKIKPF KNQAFKNGEF IEVTEKDTEG RWSVFFFYPA DFTFVCPTEL DATA SEQUENCE GDVADHYEEL QKLGVDVYSV STDTHFDHKA WHSSSETIAK IKYAMIGDPT DATA SEQUENCE GALTRNFDNM REDEGLADRA TFVVDPQGII QAIEVTAEGI GRDASDLLRK DATA SEQUENCE IKAAQYVAAH PGEVCP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.615 174.600 0.025 0.000 1.055 1 S CA 0.000 58.217 58.200 0.028 0.000 1.107 1 S CB 0.000 63.224 63.200 0.040 0.000 0.593 2 L N 1.328 122.586 121.223 0.057 0.000 2.590 2 L HA 0.463 4.803 4.340 0.000 0.000 0.227 2 L C 0.572 177.483 176.870 0.067 0.000 1.099 2 L CA -0.071 54.792 54.840 0.039 0.000 0.872 2 L CB 0.215 42.315 42.059 0.068 0.000 1.088 2 L HN 0.608 nan 8.230 nan 0.000 0.479 3 I N 1.604 122.227 120.570 0.088 0.000 2.826 3 I HA -0.157 4.013 4.170 0.000 0.000 0.295 3 I C 1.093 177.245 176.117 0.060 0.000 1.213 3 I CA 0.619 61.973 61.300 0.090 0.000 1.436 3 I CB -0.256 37.789 38.000 0.074 0.000 1.348 3 I HN 0.321 nan 8.210 nan 0.000 0.570 4 N N 2.653 121.392 118.700 0.066 0.000 2.800 4 N HA -0.197 4.543 4.740 0.000 0.000 0.250 4 N C -0.367 175.152 175.510 0.016 0.000 1.078 4 N CA 1.357 54.433 53.050 0.043 0.000 0.804 4 N CB -1.235 37.275 38.487 0.037 0.000 1.135 4 N HN 0.934 nan 8.380 nan 0.000 0.565 5 T N -2.914 111.643 114.554 0.004 0.000 2.952 5 T HA 0.468 4.818 4.350 0.000 0.000 0.286 5 T C 0.030 174.697 174.700 -0.055 0.000 1.024 5 T CA -0.912 61.167 62.100 -0.035 0.000 1.029 5 T CB 2.227 71.057 68.868 -0.064 0.000 1.094 5 T HN 0.323 nan 8.240 nan 0.000 0.515 6 K N 1.742 122.096 120.400 -0.075 0.000 2.205 6 K HA 0.435 4.755 4.320 0.000 0.000 0.279 6 K C 0.671 177.179 176.600 -0.153 0.000 1.027 6 K CA -1.028 55.208 56.287 -0.085 0.000 0.932 6 K CB 0.412 32.871 32.500 -0.067 0.000 1.032 6 K HN 0.731 nan 8.250 nan 0.000 0.466 7 I N 0.204 120.673 120.570 -0.168 0.000 2.993 7 I HA 0.091 4.261 4.170 0.000 0.000 0.286 7 I C -0.532 175.457 176.117 -0.213 0.000 1.215 7 I CA -0.250 60.861 61.300 -0.315 0.000 1.393 7 I CB 0.523 38.364 38.000 -0.265 0.000 1.371 7 I HN 0.465 nan 8.210 nan 0.000 0.602 8 K N 3.924 124.165 120.400 -0.264 0.000 2.098 8 K HA 0.494 4.814 4.320 0.000 0.000 0.258 8 K C -2.368 174.242 176.600 0.017 0.000 0.973 8 K CA -1.539 54.669 56.287 -0.131 0.000 0.898 8 K CB 0.651 33.050 32.500 -0.170 0.000 1.057 8 K HN 0.435 nan 8.250 nan 0.000 0.447 9 P HA -0.063 nan 4.420 nan 0.000 0.267 9 P C -1.128 176.258 177.300 0.143 0.000 1.201 9 P CA 0.313 63.420 63.100 0.012 0.000 0.775 9 P CB 0.239 31.918 31.700 -0.036 0.000 0.854 10 F N -1.337 118.584 119.950 -0.048 0.000 2.719 10 F HA 0.689 5.216 4.527 0.000 0.000 0.309 10 F C -1.424 174.363 175.800 -0.023 0.000 1.138 10 F CA -1.141 56.840 58.000 -0.032 0.000 0.943 10 F CB 1.830 40.819 39.000 -0.019 0.000 1.304 10 F HN 0.091 nan 8.300 nan 0.000 0.445 11 K N 2.609 123.118 120.400 0.181 0.000 2.695 11 K HA 0.508 4.828 4.320 0.000 0.000 0.255 11 K C -2.141 174.531 176.600 0.119 0.000 1.016 11 K CA -0.463 55.854 56.287 0.050 0.000 0.928 11 K CB 1.239 33.724 32.500 -0.024 0.000 1.235 11 K HN 0.940 nan 8.250 nan 0.000 0.467 12 N N 1.301 120.090 118.700 0.147 0.000 2.405 12 N HA 0.317 5.057 4.740 0.000 0.000 0.285 12 N C -1.526 173.962 175.510 -0.037 0.000 1.262 12 N CA -0.832 52.258 53.050 0.068 0.000 0.773 12 N CB 1.575 40.139 38.487 0.129 0.000 1.490 12 N HN 0.338 nan 8.380 nan 0.000 0.486 13 Q N 0.539 120.220 119.800 -0.199 0.000 2.235 13 Q HA 0.778 5.118 4.340 0.000 0.000 0.250 13 Q C -0.917 174.934 176.000 -0.248 0.000 0.909 13 Q CA -0.551 54.998 55.803 -0.424 0.000 0.910 13 Q CB 1.817 29.858 28.738 -1.161 0.000 1.223 13 Q HN 0.698 nan 8.270 nan 0.000 0.432 14 A N 1.911 124.683 122.820 -0.079 0.000 2.556 14 A HA 0.699 5.019 4.320 0.000 0.000 0.294 14 A C -1.723 176.061 177.584 0.333 0.000 1.091 14 A CA -0.657 51.483 52.037 0.171 0.000 0.704 14 A CB 1.269 20.385 19.000 0.193 0.000 1.300 14 A HN 0.581 nan 8.150 nan 0.000 0.406 15 F N 1.307 121.439 119.950 0.304 0.000 2.415 15 F HA 0.682 5.209 4.527 0.000 0.000 0.348 15 F C 0.086 175.948 175.800 0.104 0.000 1.119 15 F CA -0.154 58.043 58.000 0.328 0.000 1.069 15 F CB 1.082 40.295 39.000 0.354 0.000 1.124 15 F HN 0.513 nan 8.300 nan 0.000 0.472 16 K N 5.573 125.528 120.400 -0.741 0.000 2.615 16 K HA 0.227 4.547 4.320 0.000 0.000 0.249 16 K C -0.855 175.299 176.600 -0.743 0.000 0.977 16 K CA -0.599 55.343 56.287 -0.576 0.000 0.833 16 K CB 0.701 33.067 32.500 -0.224 0.000 1.208 16 K HN 0.777 nan 8.250 nan 0.000 0.443 17 N N 3.101 121.401 118.700 -0.667 0.000 2.669 17 N HA -0.241 4.499 4.740 0.000 0.000 0.266 17 N C 0.615 175.876 175.510 -0.415 0.000 1.024 17 N CA 1.666 54.476 53.050 -0.401 0.000 0.766 17 N CB -1.002 37.362 38.487 -0.205 0.000 0.898 17 N HN 1.140 nan 8.380 nan 0.000 0.548 18 G N -0.854 107.611 108.800 -0.560 0.000 2.347 18 G HA2 -0.367 3.593 3.960 0.000 0.000 0.247 18 G HA3 -0.367 3.593 3.960 0.000 0.000 0.247 18 G C -0.015 174.695 174.900 -0.316 0.000 1.037 18 G CA 1.048 46.035 45.100 -0.187 0.000 0.622 18 G HN 0.692 nan 8.290 nan 0.000 0.521 19 E N 0.014 119.925 120.200 -0.482 0.000 2.232 19 E HA 0.738 5.088 4.350 0.000 0.000 0.264 19 E C -0.851 175.644 176.600 -0.177 0.000 0.973 19 E CA -1.157 55.066 56.400 -0.295 0.000 0.849 19 E CB 1.068 30.678 29.700 -0.150 0.000 1.198 19 E HN 0.025 nan 8.360 nan 0.000 0.407 20 F N 1.503 121.473 119.950 0.032 0.000 2.410 20 F HA 0.445 4.972 4.527 0.000 0.000 0.349 20 F C 0.307 176.124 175.800 0.028 0.000 1.117 20 F CA -1.460 56.600 58.000 0.100 0.000 1.104 20 F CB 0.468 39.598 39.000 0.216 0.000 1.122 20 F HN 0.440 nan 8.300 nan 0.000 0.483 21 I N -0.679 120.014 120.570 0.204 0.000 3.294 21 I HA 0.708 4.878 4.170 0.000 0.000 0.311 21 I C -1.150 174.990 176.117 0.039 0.000 1.111 21 I CA -1.079 60.278 61.300 0.095 0.000 0.976 21 I CB 2.475 40.514 38.000 0.066 0.000 1.260 21 I HN 0.499 nan 8.210 nan 0.000 0.474 22 E N 1.725 121.940 120.200 0.025 0.000 2.199 22 E HA 0.587 4.937 4.350 0.000 0.000 0.265 22 E C -1.888 174.725 176.600 0.020 0.000 0.882 22 E CA -0.736 55.662 56.400 -0.004 0.000 0.759 22 E CB 2.200 31.885 29.700 -0.024 0.000 1.148 22 E HN 0.561 nan 8.360 nan 0.000 0.412 23 V N 3.775 123.717 119.914 0.048 0.000 2.483 23 V HA 0.541 4.661 4.120 0.000 0.000 0.295 23 V C 0.280 176.318 176.094 -0.093 0.000 1.035 23 V CA -0.354 61.981 62.300 0.058 0.000 0.896 23 V CB 1.393 33.330 31.823 0.190 0.000 0.986 23 V HN 0.897 nan 8.190 nan 0.000 0.447 24 T N -0.265 114.078 114.554 -0.352 0.000 2.865 24 T HA 0.365 4.715 4.350 0.000 0.000 0.294 24 T C 0.816 174.889 174.700 -1.045 0.000 1.119 24 T CA -0.228 61.375 62.100 -0.827 0.000 1.007 24 T CB 1.971 70.579 68.868 -0.433 0.000 1.225 24 T HN 0.687 nan 8.240 nan 0.000 0.515 25 E N 0.867 120.324 120.200 -1.239 0.000 2.331 25 E HA -0.193 4.157 4.350 0.000 0.000 0.199 25 E C 1.333 177.803 176.600 -0.216 0.000 1.008 25 E CA 1.169 57.239 56.400 -0.550 0.000 0.843 25 E CB -0.286 29.259 29.700 -0.258 0.000 0.761 25 E HN 0.605 nan 8.360 nan 0.000 0.507 26 K N 1.092 121.355 120.400 -0.228 0.000 2.097 26 K HA -0.127 4.193 4.320 0.000 0.000 0.206 26 K C 1.556 178.127 176.600 -0.048 0.000 1.049 26 K CA 1.719 57.941 56.287 -0.109 0.000 0.933 26 K CB -0.146 32.292 32.500 -0.104 0.000 0.717 26 K HN 0.174 nan 8.250 nan 0.000 0.442 27 D N -1.086 119.287 120.400 -0.046 0.000 2.219 27 D HA -0.125 4.515 4.640 0.000 0.000 0.205 27 D C 1.682 178.051 176.300 0.116 0.000 0.970 27 D CA 1.679 55.708 54.000 0.048 0.000 0.851 27 D CB -0.590 40.262 40.800 0.088 0.000 0.943 27 D HN 0.427 nan 8.370 nan 0.000 0.488 28 T N -1.694 112.933 114.554 0.121 0.000 3.067 28 T HA -0.019 4.331 4.350 0.000 0.000 0.261 28 T C 0.698 175.466 174.700 0.113 0.000 1.110 28 T CA -0.099 62.117 62.100 0.194 0.000 1.113 28 T CB -0.243 68.814 68.868 0.316 0.000 0.917 28 T HN 0.064 nan 8.240 nan 0.000 0.499 29 E N 1.373 121.606 120.200 0.056 0.000 2.366 29 E HA 0.399 4.749 4.350 0.000 0.000 0.266 29 E C 1.135 177.740 176.600 0.009 0.000 1.015 29 E CA 0.359 56.768 56.400 0.015 0.000 0.906 29 E CB 0.231 29.927 29.700 -0.005 0.000 0.979 29 E HN 0.520 nan 8.360 nan 0.000 0.443 30 G N 3.267 112.054 108.800 -0.021 0.000 2.179 30 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 30 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 30 G C 0.225 175.122 174.900 -0.004 0.000 0.977 30 G CA -0.069 45.020 45.100 -0.019 0.000 0.641 30 G HN 0.449 nan 8.290 nan 0.000 0.533 31 R N -1.629 118.870 120.500 -0.002 0.000 2.912 31 R HA 0.592 4.932 4.340 0.000 0.000 0.262 31 R C -0.986 175.303 176.300 -0.018 0.000 1.057 31 R CA -0.883 55.253 56.100 0.060 0.000 0.981 31 R CB 1.012 31.392 30.300 0.134 0.000 1.201 31 R HN 0.101 nan 8.270 nan 0.000 0.484 32 W N 0.385 121.752 121.300 0.110 0.000 2.417 32 W HA 0.356 5.016 4.660 0.000 0.000 0.317 32 W C -0.144 176.466 176.519 0.152 0.000 1.121 32 W CA 0.176 57.596 57.345 0.126 0.000 1.208 32 W CB 1.676 31.192 29.460 0.094 0.000 1.253 32 W HN 0.327 nan 8.180 nan 0.000 0.533 33 S N 1.372 117.300 115.700 0.379 0.000 2.548 33 S HA 0.717 5.187 4.470 0.000 0.000 0.286 33 S C -1.259 173.539 174.600 0.330 0.000 1.098 33 S CA -0.902 57.498 58.200 0.334 0.000 0.930 33 S CB 1.894 65.341 63.200 0.411 0.000 1.070 33 S HN 0.132 nan 8.310 nan 0.000 0.480 34 V N 2.652 122.662 119.914 0.160 0.000 2.443 34 V HA 0.486 4.606 4.120 0.000 0.000 0.293 34 V C -1.540 174.575 176.094 0.035 0.000 1.021 34 V CA -0.508 61.895 62.300 0.172 0.000 0.848 34 V CB 0.885 32.759 31.823 0.084 0.000 0.998 34 V HN 0.827 nan 8.190 nan 0.000 0.424 35 F N 5.027 125.063 119.950 0.143 0.000 2.361 35 F HA 0.495 5.022 4.527 0.000 0.000 0.364 35 F C -0.249 175.582 175.800 0.052 0.000 1.117 35 F CA -0.568 57.407 58.000 -0.042 0.000 1.071 35 F CB 1.274 40.042 39.000 -0.387 0.000 1.188 35 F HN 0.459 nan 8.300 nan 0.000 0.464 36 F N 5.547 125.465 119.950 -0.055 0.000 2.308 36 F HA 0.521 5.048 4.527 0.000 0.000 0.370 36 F C -1.061 174.769 175.800 0.050 0.000 1.100 36 F CA -0.911 57.110 58.000 0.035 0.000 1.108 36 F CB 0.110 39.077 39.000 -0.055 0.000 1.293 36 F HN 0.187 nan 8.300 nan 0.000 0.478 37 F N 5.544 125.495 119.950 0.003 0.000 2.371 37 F HA 0.448 4.975 4.527 0.000 0.000 0.329 37 F C -0.383 175.446 175.800 0.048 0.000 1.107 37 F CA -0.331 57.692 58.000 0.038 0.000 1.137 37 F CB 0.906 39.905 39.000 -0.002 0.000 1.214 37 F HN 0.452 nan 8.300 nan 0.000 0.536 38 Y N 0.244 120.687 120.300 0.239 0.000 2.638 38 Y HA 0.519 5.069 4.550 0.000 0.000 0.335 38 Y C -2.770 173.227 175.900 0.163 0.000 1.155 38 Y CA -2.694 55.511 58.100 0.175 0.000 1.046 38 Y CB 0.684 39.304 38.460 0.267 0.000 1.303 38 Y HN 0.206 nan 8.280 nan 0.000 0.460 39 P HA 0.061 nan 4.420 nan 0.000 0.212 39 P C -0.444 176.859 177.300 0.005 0.000 1.180 39 P CA 2.540 65.679 63.100 0.066 0.000 0.906 39 P CB 0.151 31.918 31.700 0.112 0.000 0.782 40 A N -1.692 121.192 122.820 0.107 0.000 2.589 40 A HA 0.458 4.778 4.320 0.000 0.000 0.296 40 A C -1.477 176.061 177.584 -0.076 0.000 1.062 40 A CA -0.574 51.469 52.037 0.010 0.000 0.686 40 A CB 0.633 19.618 19.000 -0.026 0.000 1.282 40 A HN -0.149 nan 8.150 nan 0.000 0.404 41 D N 0.001 120.228 120.400 -0.288 0.000 2.339 41 D HA 0.557 5.197 4.640 0.000 0.000 0.245 41 D C 0.181 175.895 176.300 -0.976 0.000 1.115 41 D CA 0.473 53.787 54.000 -1.144 0.000 0.917 41 D CB -0.095 40.247 40.800 -0.764 0.000 1.192 41 D HN 0.515 nan 8.370 nan 0.000 0.428 42 F N -1.517 117.496 119.950 -1.562 0.000 3.074 42 F HA -0.252 4.275 4.527 0.000 0.000 0.289 42 F C 0.512 176.084 175.800 -0.380 0.000 0.863 42 F CA 0.468 58.094 58.000 -0.622 0.000 1.121 42 F CB -2.180 36.579 39.000 -0.403 0.000 1.169 42 F HN 0.192 nan 8.300 nan 0.000 0.570 43 T N -3.061 111.380 114.554 -0.189 0.000 2.859 43 T HA 0.532 4.882 4.350 0.000 0.000 0.281 43 T C 1.000 175.663 174.700 -0.061 0.000 1.005 43 T CA -0.748 61.215 62.100 -0.229 0.000 1.025 43 T CB 1.097 69.907 68.868 -0.097 0.000 0.977 43 T HN -0.000 nan 8.240 nan 0.000 0.458 44 F N 1.166 121.195 119.950 0.132 0.000 2.135 44 F HA -0.117 4.410 4.527 0.000 0.000 0.300 44 F C 1.623 177.497 175.800 0.123 0.000 1.074 44 F CA 0.213 58.285 58.000 0.119 0.000 1.262 44 F CB -1.532 37.520 39.000 0.087 0.000 1.013 44 F HN 0.341 nan 8.300 nan 0.000 0.489 45 V N 1.055 121.141 119.914 0.286 0.000 2.780 45 V HA -0.254 3.866 4.120 0.000 0.000 0.301 45 V C 0.542 176.751 176.094 0.192 0.000 1.168 45 V CA -0.832 61.599 62.300 0.217 0.000 1.305 45 V CB -0.797 31.143 31.823 0.194 0.000 0.858 45 V HN 0.314 nan 8.190 nan 0.000 0.502 46 C N 7.783 127.173 119.300 0.150 0.000 2.677 46 C HA 0.135 4.595 4.460 0.000 0.000 0.398 46 C C -0.574 174.475 174.990 0.098 0.000 1.378 46 C CA -0.813 58.271 59.018 0.110 0.000 1.543 46 C CB -0.999 26.790 27.740 0.083 0.000 2.356 46 C HN 0.759 nan 8.230 nan 0.000 0.609 47 P HA -0.033 nan 4.420 nan 0.000 0.261 47 P C 1.309 178.588 177.300 -0.035 0.000 1.297 47 P CA 0.912 64.020 63.100 0.014 0.000 0.757 47 P CB -0.264 31.373 31.700 -0.104 0.000 1.149 48 T N -1.139 113.420 114.554 0.009 0.000 2.778 48 T HA -0.206 4.144 4.350 0.000 0.000 0.269 48 T C 1.522 176.227 174.700 0.008 0.000 1.050 48 T CA 1.305 63.407 62.100 0.004 0.000 1.137 48 T CB -0.394 68.492 68.868 0.030 0.000 0.860 48 T HN 0.417 nan 8.240 nan 0.000 0.468 49 E N 0.715 120.948 120.200 0.055 0.000 2.047 49 E HA -0.023 4.327 4.350 0.000 0.000 0.191 49 E C 2.262 178.797 176.600 -0.109 0.000 0.987 49 E CA 0.847 57.313 56.400 0.110 0.000 0.799 49 E CB -0.258 29.652 29.700 0.350 0.000 0.752 49 E HN 0.438 nan 8.360 nan 0.000 0.449 50 L N 0.265 121.374 121.223 -0.190 0.000 2.072 50 L HA -0.053 4.287 4.340 0.000 0.000 0.205 50 L C 2.597 179.330 176.870 -0.227 0.000 1.079 50 L CA 1.086 55.709 54.840 -0.363 0.000 0.752 50 L CB -0.568 41.292 42.059 -0.333 0.000 0.906 50 L HN 0.218 nan 8.230 nan 0.000 0.436 51 G N -0.999 107.693 108.800 -0.181 0.000 2.432 51 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 51 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 51 G C 1.311 176.170 174.900 -0.069 0.000 1.135 51 G CA 0.718 45.734 45.100 -0.140 0.000 0.767 51 G HN 0.311 nan 8.290 nan 0.000 0.550 52 D N -0.061 120.310 120.400 -0.048 0.000 2.183 52 D HA -0.057 4.583 4.640 0.000 0.000 0.203 52 D C 2.634 178.977 176.300 0.072 0.000 0.969 52 D CA 0.559 54.576 54.000 0.028 0.000 0.842 52 D CB 0.265 41.086 40.800 0.034 0.000 0.957 52 D HN 0.202 nan 8.370 nan 0.000 0.484 53 V N 1.327 121.207 119.914 -0.057 0.000 2.453 53 V HA -0.184 3.936 4.120 0.000 0.000 0.247 53 V C 2.607 178.773 176.094 0.119 0.000 1.048 53 V CA 1.482 63.748 62.300 -0.057 0.000 1.049 53 V CB -0.493 31.116 31.823 -0.356 0.000 0.672 53 V HN 0.161 nan 8.190 nan 0.000 0.457 54 A N 0.224 123.114 122.820 0.115 0.000 1.883 54 A HA -0.286 4.034 4.320 0.000 0.000 0.217 54 A C 1.943 179.601 177.584 0.123 0.000 1.186 54 A CA 2.131 54.238 52.037 0.115 0.000 0.624 54 A CB -0.726 18.239 19.000 -0.059 0.000 0.822 54 A HN 0.531 nan 8.150 nan 0.000 0.444 55 D N -0.961 119.485 120.400 0.076 0.000 2.271 55 D HA -0.143 4.497 4.640 0.000 0.000 0.207 55 D C 1.052 177.316 176.300 -0.059 0.000 0.983 55 D CA 1.510 55.514 54.000 0.006 0.000 0.878 55 D CB -0.337 40.455 40.800 -0.014 0.000 0.920 55 D HN 0.728 nan 8.370 nan 0.000 0.479 56 H N -2.032 117.071 119.070 0.055 0.000 2.652 56 H HA 0.101 4.657 4.556 0.000 0.000 0.274 56 H C 1.113 176.503 175.328 0.105 0.000 1.021 56 H CA -0.291 55.788 56.048 0.052 0.000 1.187 56 H CB 0.138 29.918 29.762 0.029 0.000 1.505 56 H HN 0.022 nan 8.280 nan 0.000 0.530 57 Y N 1.933 122.288 120.300 0.091 0.000 2.128 57 Y HA -0.262 4.288 4.550 0.000 0.000 0.284 57 Y C 2.369 178.286 175.900 0.029 0.000 1.154 57 Y CA 2.073 60.215 58.100 0.070 0.000 1.149 57 Y CB -0.107 38.421 38.460 0.114 0.000 0.976 57 Y HN 0.282 nan 8.280 nan 0.000 0.505 58 E N -0.080 120.085 120.200 -0.059 0.000 2.070 58 E HA -0.331 4.019 4.350 0.000 0.000 0.197 58 E C 2.250 178.763 176.600 -0.144 0.000 1.004 58 E CA 1.780 58.082 56.400 -0.163 0.000 0.805 58 E CB -0.289 29.361 29.700 -0.082 0.000 0.744 58 E HN 0.705 nan 8.360 nan 0.000 0.451 59 E N 0.076 120.236 120.200 -0.067 0.000 2.106 59 E HA -0.171 4.179 4.350 0.000 0.000 0.192 59 E C 2.330 178.901 176.600 -0.048 0.000 0.984 59 E CA 0.584 56.957 56.400 -0.045 0.000 0.806 59 E CB -0.022 29.678 29.700 -0.000 0.000 0.750 59 E HN 0.290 nan 8.360 nan 0.000 0.458 60 L N 0.759 121.966 121.223 -0.027 0.000 2.017 60 L HA -0.238 4.102 4.340 0.000 0.000 0.208 60 L C 2.850 179.661 176.870 -0.099 0.000 1.073 60 L CA 1.143 55.971 54.840 -0.020 0.000 0.745 60 L CB -0.432 41.675 42.059 0.079 0.000 0.894 60 L HN 0.199 nan 8.230 nan 0.000 0.432 61 Q N 0.095 119.737 119.800 -0.263 0.000 2.112 61 Q HA -0.282 4.058 4.340 0.000 0.000 0.206 61 Q C 2.163 178.076 176.000 -0.145 0.000 0.987 61 Q CA 1.604 57.237 55.803 -0.283 0.000 0.858 61 Q CB -0.312 28.129 28.738 -0.496 0.000 0.905 61 Q HN 0.437 nan 8.270 nan 0.000 0.420 62 K N 0.373 120.696 120.400 -0.127 0.000 2.209 62 K HA -0.082 4.238 4.320 0.000 0.000 0.204 62 K C 1.731 178.299 176.600 -0.052 0.000 1.048 62 K CA 0.655 56.896 56.287 -0.078 0.000 0.940 62 K CB 0.047 32.505 32.500 -0.069 0.000 0.729 62 K HN 0.164 nan 8.250 nan 0.000 0.451 63 L N -0.516 120.675 121.223 -0.054 0.000 2.592 63 L HA 0.174 4.514 4.340 0.000 0.000 0.227 63 L C 0.803 177.658 176.870 -0.025 0.000 1.127 63 L CA 0.385 55.193 54.840 -0.054 0.000 0.884 63 L CB 0.496 42.503 42.059 -0.086 0.000 1.065 63 L HN 0.487 nan 8.230 nan 0.000 0.457 64 G N 0.574 109.382 108.800 0.013 0.000 2.164 64 G HA2 -0.198 3.762 3.960 0.000 0.000 0.212 64 G HA3 -0.198 3.762 3.960 0.000 0.000 0.212 64 G C -0.221 174.781 174.900 0.170 0.000 1.031 64 G CA -0.205 44.952 45.100 0.094 0.000 0.730 64 G HN 0.061 nan 8.290 nan 0.000 0.501 65 V N 1.343 121.319 119.914 0.105 0.000 2.378 65 V HA 0.424 4.544 4.120 0.000 0.000 0.288 65 V C -0.153 176.010 176.094 0.115 0.000 1.016 65 V CA -1.138 61.258 62.300 0.160 0.000 0.840 65 V CB 1.595 33.484 31.823 0.111 0.000 0.994 65 V HN 0.300 nan 8.190 nan 0.000 0.431 66 D N 2.993 123.460 120.400 0.112 0.000 2.312 66 D HA 0.572 5.212 4.640 0.000 0.000 0.248 66 D C -0.516 175.675 176.300 -0.182 0.000 1.086 66 D CA -0.065 53.922 54.000 -0.021 0.000 0.948 66 D CB 2.654 43.407 40.800 -0.078 0.000 1.162 66 D HN 0.264 nan 8.370 nan 0.000 0.446 67 V N 1.627 121.272 119.914 -0.447 0.000 2.709 67 V HA 0.358 4.478 4.120 0.000 0.000 0.308 67 V C -1.279 174.229 176.094 -0.978 0.000 1.062 67 V CA -0.750 61.175 62.300 -0.625 0.000 0.901 67 V CB 1.562 32.927 31.823 -0.764 0.000 1.003 67 V HN 0.410 nan 8.190 nan 0.000 0.425 68 Y N 1.637 121.633 120.300 -0.507 0.000 2.373 68 Y HA 0.588 5.138 4.550 0.000 0.000 0.336 68 Y C 0.389 176.104 175.900 -0.308 0.000 0.979 68 Y CA -0.694 57.170 58.100 -0.393 0.000 1.080 68 Y CB 2.277 40.411 38.460 -0.544 0.000 1.190 68 Y HN 0.656 nan 8.280 nan 0.000 0.446 69 S N 1.794 117.506 115.700 0.020 0.000 2.578 69 S HA 0.904 5.374 4.470 0.000 0.000 0.283 69 S C -0.945 173.727 174.600 0.120 0.000 1.195 69 S CA -0.589 57.714 58.200 0.172 0.000 1.050 69 S CB 1.548 64.950 63.200 0.336 0.000 1.012 69 S HN 0.388 nan 8.310 nan 0.000 0.511 70 V N 1.987 121.907 119.914 0.011 0.000 2.686 70 V HA 0.816 4.936 4.120 0.000 0.000 0.306 70 V C -0.235 175.682 176.094 -0.295 0.000 1.065 70 V CA -0.477 61.710 62.300 -0.189 0.000 0.894 70 V CB 1.473 32.899 31.823 -0.661 0.000 1.004 70 V HN 1.205 nan 8.190 nan 0.000 0.424 71 S N 1.321 116.894 115.700 -0.211 0.000 2.618 71 S HA 0.470 4.940 4.470 0.000 0.000 0.277 71 S C 0.619 175.191 174.600 -0.046 0.000 1.138 71 S CA 0.170 58.167 58.200 -0.339 0.000 0.844 71 S CB 2.074 64.863 63.200 -0.684 0.000 1.127 71 S HN 1.115 nan 8.310 nan 0.000 0.474 72 T N -0.921 113.608 114.554 -0.042 0.000 3.215 72 T HA 0.151 4.501 4.350 0.000 0.000 0.254 72 T C 0.161 174.850 174.700 -0.018 0.000 1.149 72 T CA 0.143 62.241 62.100 -0.003 0.000 1.042 72 T CB -0.729 68.139 68.868 0.000 0.000 0.966 72 T HN 0.590 nan 8.240 nan 0.000 0.534 73 D N 2.924 123.303 120.400 -0.035 0.000 2.377 73 D HA 0.206 4.846 4.640 0.000 0.000 0.245 73 D C 0.863 177.050 176.300 -0.190 0.000 1.196 73 D CA 0.183 54.133 54.000 -0.083 0.000 0.962 73 D CB 1.182 41.940 40.800 -0.070 0.000 1.127 73 D HN 0.463 nan 8.370 nan 0.000 0.471 74 T N -1.794 112.650 114.554 -0.183 0.000 2.816 74 T HA 0.047 4.397 4.350 0.000 0.000 0.282 74 T C 1.466 175.898 174.700 -0.447 0.000 0.993 74 T CA -0.460 61.530 62.100 -0.183 0.000 0.994 74 T CB 0.635 69.493 68.868 -0.017 0.000 1.025 74 T HN 0.433 nan 8.240 nan 0.000 0.529 75 H N -0.011 118.714 119.070 -0.575 0.000 2.524 75 H HA 0.038 4.594 4.556 0.000 0.000 0.282 75 H C 1.554 176.702 175.328 -0.299 0.000 1.016 75 H CA 0.705 56.491 56.048 -0.436 0.000 1.270 75 H CB -0.925 28.527 29.762 -0.515 0.000 1.394 75 H HN 0.685 nan 8.280 nan 0.000 0.568 76 F N 2.057 121.665 119.950 -0.570 0.000 2.113 76 F HA -0.122 4.405 4.527 0.000 0.000 0.297 76 F C 2.238 178.026 175.800 -0.021 0.000 1.103 76 F CA 0.969 58.824 58.000 -0.242 0.000 1.248 76 F CB -0.024 38.818 39.000 -0.264 0.000 0.999 76 F HN 0.081 nan 8.300 nan 0.000 0.475 77 D N -0.761 119.711 120.400 0.120 0.000 2.178 77 D HA -0.166 4.474 4.640 0.000 0.000 0.201 77 D C 2.000 178.467 176.300 0.278 0.000 0.980 77 D CA 1.305 55.434 54.000 0.214 0.000 0.842 77 D CB -0.473 40.397 40.800 0.117 0.000 0.948 77 D HN 0.333 nan 8.370 nan 0.000 0.472 78 H N 0.785 119.955 119.070 0.167 0.000 2.389 78 H HA -0.009 4.547 4.556 0.000 0.000 0.299 78 H C 2.086 177.358 175.328 -0.094 0.000 1.081 78 H CA 0.824 56.969 56.048 0.161 0.000 1.345 78 H CB -0.129 29.779 29.762 0.242 0.000 1.393 78 H HN 0.189 nan 8.280 nan 0.000 0.520 79 K N 0.763 121.060 120.400 -0.171 0.000 2.009 79 K HA -0.129 4.191 4.320 0.000 0.000 0.210 79 K C 2.331 178.814 176.600 -0.196 0.000 1.049 79 K CA 1.280 57.116 56.287 -0.751 0.000 0.929 79 K CB -0.080 32.258 32.500 -0.269 0.000 0.714 79 K HN 0.176 nan 8.250 nan 0.000 0.440 80 A N 0.786 123.672 122.820 0.109 0.000 1.873 80 A HA -0.222 4.098 4.320 0.000 0.000 0.218 80 A C 1.944 179.765 177.584 0.394 0.000 1.193 80 A CA 1.694 53.900 52.037 0.282 0.000 0.629 80 A CB -1.285 17.964 19.000 0.415 0.000 0.826 80 A HN 0.736 nan 8.150 nan 0.000 0.447 81 W N 0.121 121.462 121.300 0.069 0.000 2.374 81 W HA -0.178 4.482 4.660 0.000 0.000 0.288 81 W C 2.067 178.494 176.519 -0.153 0.000 1.218 81 W CA 1.598 58.724 57.345 -0.364 0.000 1.245 81 W CB -0.747 28.199 29.460 -0.857 0.000 1.126 81 W HN 0.664 nan 8.180 nan 0.000 0.545 82 H N -0.720 118.285 119.070 -0.109 0.000 2.462 82 H HA -0.065 4.491 4.556 0.000 0.000 0.292 82 H C 2.379 177.624 175.328 -0.138 0.000 1.049 82 H CA 2.174 58.095 56.048 -0.212 0.000 1.334 82 H CB -0.046 29.589 29.762 -0.211 0.000 1.404 82 H HN 0.049 nan 8.280 nan 0.000 0.544 83 S N -1.444 114.239 115.700 -0.028 0.000 2.503 83 S HA -0.029 4.441 4.470 0.000 0.000 0.217 83 S C 1.931 176.517 174.600 -0.023 0.000 0.999 83 S CA 0.379 58.562 58.200 -0.028 0.000 0.914 83 S CB -0.016 63.210 63.200 0.043 0.000 0.782 83 S HN 0.407 nan 8.310 nan 0.000 0.520 84 S N 0.302 116.018 115.700 0.027 0.000 2.524 84 S HA 0.336 4.806 4.470 0.000 0.000 0.215 84 S C 0.455 175.053 174.600 -0.003 0.000 0.986 84 S CA -0.126 58.116 58.200 0.070 0.000 0.911 84 S CB 0.040 63.380 63.200 0.233 0.000 0.805 84 S HN 0.347 nan 8.310 nan 0.000 0.501 85 S N 0.594 116.203 115.700 -0.152 0.000 2.561 85 S HA 0.404 4.874 4.470 0.000 0.000 0.303 85 S C 0.383 174.809 174.600 -0.290 0.000 1.110 85 S CA -0.587 57.473 58.200 -0.232 0.000 1.034 85 S CB 1.816 64.754 63.200 -0.436 0.000 1.010 85 S HN 0.423 nan 8.310 nan 0.000 0.482 86 E N 2.727 122.804 120.200 -0.205 0.000 2.150 86 E HA -0.104 4.246 4.350 0.000 0.000 0.193 86 E C 1.165 177.620 176.600 -0.242 0.000 0.985 86 E CA 1.746 58.028 56.400 -0.198 0.000 0.814 86 E CB 0.017 29.642 29.700 -0.125 0.000 0.752 86 E HN 0.797 nan 8.360 nan 0.000 0.466 87 T N 1.255 115.652 114.554 -0.262 0.000 2.770 87 T HA -0.078 4.272 4.350 0.000 0.000 0.263 87 T C 1.785 176.254 174.700 -0.386 0.000 1.039 87 T CA 0.872 62.807 62.100 -0.276 0.000 1.142 87 T CB -0.020 68.699 68.868 -0.249 0.000 0.868 87 T HN 0.142 nan 8.240 nan 0.000 0.435 88 I N 2.096 122.330 120.570 -0.559 0.000 2.286 88 I HA -0.063 4.107 4.170 0.000 0.000 0.248 88 I C 2.916 178.702 176.117 -0.552 0.000 1.115 88 I CA 0.882 61.784 61.300 -0.663 0.000 1.392 88 I CB -1.704 35.670 38.000 -1.042 0.000 1.065 88 I HN 0.186 nan 8.210 nan 0.000 0.418 89 A N 1.201 123.624 122.820 -0.662 0.000 2.070 89 A HA -0.190 4.130 4.320 0.000 0.000 0.220 89 A C 2.144 179.484 177.584 -0.407 0.000 1.159 89 A CA 1.205 52.736 52.037 -0.843 0.000 0.656 89 A CB -0.561 18.120 19.000 -0.532 0.000 0.800 89 A HN 0.465 nan 8.150 nan 0.000 0.453 90 K N -0.497 119.729 120.400 -0.289 0.000 2.504 90 K HA 0.124 4.444 4.320 0.000 0.000 0.195 90 K C -0.170 176.317 176.600 -0.188 0.000 1.036 90 K CA 0.222 56.398 56.287 -0.184 0.000 0.984 90 K CB -0.125 32.276 32.500 -0.165 0.000 0.788 90 K HN 0.477 nan 8.250 nan 0.000 0.488 91 I N 2.099 122.530 120.570 -0.230 0.000 2.452 91 I HA -0.026 4.144 4.170 0.000 0.000 0.287 91 I C 1.060 176.942 176.117 -0.392 0.000 1.079 91 I CA 0.274 61.273 61.300 -0.502 0.000 1.387 91 I CB 0.828 38.420 38.000 -0.680 0.000 1.404 91 I HN 0.017 nan 8.210 nan 0.000 0.522 92 K N 5.509 125.595 120.400 -0.524 0.000 2.358 92 K HA 0.105 4.425 4.320 0.000 0.000 0.200 92 K C -0.377 175.998 176.600 -0.375 0.000 1.030 92 K CA -0.074 56.047 56.287 -0.276 0.000 1.097 92 K CB 0.455 32.980 32.500 0.042 0.000 0.862 92 K HN 0.532 nan 8.250 nan 0.000 0.534 93 Y N -0.315 119.649 120.300 -0.560 0.000 2.408 93 Y HA 0.613 5.163 4.550 0.000 0.000 0.324 93 Y C 0.184 175.882 175.900 -0.336 0.000 1.302 93 Y CA -2.260 55.479 58.100 -0.603 0.000 1.384 93 Y CB 0.106 37.978 38.460 -0.981 0.000 1.367 93 Y HN -0.185 nan 8.280 nan 0.000 0.525 94 A N 2.352 125.166 122.820 -0.009 0.000 2.477 94 A HA 0.392 4.712 4.320 0.000 0.000 0.246 94 A C -0.327 177.372 177.584 0.191 0.000 1.078 94 A CA -0.383 51.697 52.037 0.072 0.000 0.770 94 A CB -0.525 18.572 19.000 0.160 0.000 1.011 94 A HN 0.804 nan 8.150 nan 0.000 0.494 95 M N 3.880 123.593 119.600 0.188 0.000 2.060 95 M HA 0.302 4.782 4.480 0.000 0.000 0.342 95 M C -0.773 175.701 176.300 0.290 0.000 1.031 95 M CA 0.170 55.574 55.300 0.172 0.000 0.981 95 M CB 0.475 33.116 32.600 0.069 0.000 1.376 95 M HN 0.551 nan 8.290 nan 0.000 0.397 96 I N 1.885 122.605 120.570 0.250 0.000 2.529 96 I HA 0.258 4.428 4.170 0.000 0.000 0.284 96 I C 0.983 177.310 176.117 0.350 0.000 1.082 96 I CA -0.096 61.355 61.300 0.252 0.000 1.406 96 I CB 0.950 39.035 38.000 0.142 0.000 1.405 96 I HN 0.636 nan 8.210 nan 0.000 0.548 97 G N 3.222 112.169 108.800 0.245 0.000 2.343 97 G HA2 0.369 4.329 3.960 0.000 0.000 0.319 97 G HA3 0.369 4.329 3.960 0.000 0.000 0.319 97 G C -0.917 174.017 174.900 0.057 0.000 1.126 97 G CA -0.140 45.034 45.100 0.124 0.000 0.889 97 G HN 0.649 nan 8.290 nan 0.000 0.457 98 D N 2.174 122.603 120.400 0.050 0.000 2.613 98 D HA 0.293 4.933 4.640 0.000 0.000 0.312 98 D C -1.212 175.106 176.300 0.030 0.000 1.202 98 D CA -1.622 52.405 54.000 0.045 0.000 0.825 98 D CB 1.523 42.367 40.800 0.073 0.000 1.113 98 D HN 0.175 nan 8.370 nan 0.000 0.502 99 P HA -0.097 nan 4.420 nan 0.000 0.223 99 P C 1.200 178.512 177.300 0.019 0.000 1.151 99 P CA 0.913 64.023 63.100 0.017 0.000 0.787 99 P CB 0.078 31.791 31.700 0.021 0.000 0.788 100 T N -5.013 109.554 114.554 0.022 0.000 3.067 100 T HA 0.237 4.588 4.350 0.000 0.000 0.261 100 T C 1.744 176.455 174.700 0.018 0.000 1.110 100 T CA 0.951 63.062 62.100 0.019 0.000 1.113 100 T CB -0.984 67.896 68.868 0.020 0.000 0.917 100 T HN 0.228 nan 8.240 nan 0.000 0.499 101 G N 0.895 109.710 108.800 0.025 0.000 2.205 101 G HA2 -0.260 3.700 3.960 0.000 0.000 0.261 101 G HA3 -0.260 3.700 3.960 0.000 0.000 0.261 101 G C 1.306 176.220 174.900 0.024 0.000 0.980 101 G CA 0.544 45.659 45.100 0.025 0.000 0.632 101 G HN 1.064 nan 8.290 nan 0.000 0.533 102 A N 0.435 123.270 122.820 0.025 0.000 1.869 102 A HA 0.027 4.347 4.320 0.000 0.000 0.218 102 A C 2.424 180.023 177.584 0.024 0.000 1.203 102 A CA 2.161 54.210 52.037 0.020 0.000 0.638 102 A CB -0.574 18.444 19.000 0.030 0.000 0.831 102 A HN 1.085 nan 8.150 nan 0.000 0.450 103 L N -0.654 120.599 121.223 0.050 0.000 2.012 103 L HA -0.209 4.131 4.340 0.000 0.000 0.210 103 L C 2.716 179.687 176.870 0.167 0.000 1.073 103 L CA 2.407 57.277 54.840 0.050 0.000 0.748 103 L CB -0.762 41.295 42.059 -0.004 0.000 0.891 103 L HN 0.483 nan 8.230 nan 0.000 0.431 104 T N -0.804 113.860 114.554 0.184 0.000 2.746 104 T HA -0.217 4.133 4.350 0.000 0.000 0.267 104 T C 1.911 176.553 174.700 -0.097 0.000 1.039 104 T CA 1.298 63.429 62.100 0.052 0.000 1.142 104 T CB -0.204 68.697 68.868 0.054 0.000 0.866 104 T HN 0.347 nan 8.240 nan 0.000 0.444 105 R N 0.928 121.397 120.500 -0.052 0.000 2.115 105 R HA 0.029 4.369 4.340 0.000 0.000 0.230 105 R C 2.315 178.543 176.300 -0.120 0.000 1.111 105 R CA 0.875 56.927 56.100 -0.081 0.000 0.976 105 R CB -0.199 30.069 30.300 -0.054 0.000 0.870 105 R HN 0.296 nan 8.270 nan 0.000 0.445 106 N N 0.182 118.804 118.700 -0.130 0.000 2.205 106 N HA -0.147 4.593 4.740 0.000 0.000 0.186 106 N C 0.791 176.032 175.510 -0.449 0.000 1.015 106 N CA 1.267 54.160 53.050 -0.261 0.000 0.862 106 N CB -0.097 38.212 38.487 -0.296 0.000 0.986 106 N HN 0.141 nan 8.380 nan 0.000 0.429 107 F N 0.470 120.179 119.950 -0.402 0.000 2.660 107 F HA 0.111 4.638 4.527 0.000 0.000 0.302 107 F C 0.282 175.835 175.800 -0.411 0.000 1.103 107 F CA -0.558 57.077 58.000 -0.608 0.000 1.340 107 F CB -0.144 38.216 39.000 -1.066 0.000 1.048 107 F HN -0.125 nan 8.300 nan 0.000 0.551 108 D N 1.796 122.101 120.400 -0.157 0.000 2.802 108 D HA -0.318 4.322 4.640 0.000 0.000 0.229 108 D C 0.338 176.589 176.300 -0.082 0.000 1.203 108 D CA 0.730 54.671 54.000 -0.098 0.000 0.712 108 D CB -1.061 39.701 40.800 -0.063 0.000 0.973 108 D HN 0.483 nan 8.370 nan 0.000 0.407 109 N N 0.582 119.185 118.700 -0.161 0.000 2.307 109 N HA 0.052 4.792 4.740 0.000 0.000 0.248 109 N C -0.367 175.041 175.510 -0.169 0.000 1.322 109 N CA -0.558 52.378 53.050 -0.191 0.000 0.861 109 N CB 0.125 38.367 38.487 -0.408 0.000 1.303 109 N HN 0.198 nan 8.380 nan 0.000 0.498 110 M N 1.768 121.302 119.600 -0.110 0.000 2.216 110 M HA 0.301 4.781 4.480 0.000 0.000 0.356 110 M C -0.397 175.876 176.300 -0.044 0.000 1.205 110 M CA -0.057 55.202 55.300 -0.069 0.000 1.122 110 M CB 0.574 33.143 32.600 -0.051 0.000 1.571 110 M HN -0.085 nan 8.290 nan 0.000 0.464 111 R N 3.916 124.399 120.500 -0.029 0.000 2.296 111 R HA 0.148 4.488 4.340 0.000 0.000 0.327 111 R C 0.429 176.721 176.300 -0.013 0.000 1.137 111 R CA -0.420 55.670 56.100 -0.016 0.000 1.020 111 R CB 0.290 30.587 30.300 -0.006 0.000 1.110 111 R HN 0.681 nan 8.270 nan 0.000 0.499 112 E N 1.432 121.624 120.200 -0.014 0.000 2.265 112 E HA -0.184 4.166 4.350 0.000 0.000 0.196 112 E C 0.391 176.987 176.600 -0.006 0.000 0.996 112 E CA 1.112 57.505 56.400 -0.012 0.000 0.832 112 E CB 0.251 29.943 29.700 -0.013 0.000 0.756 112 E HN 0.532 nan 8.360 nan 0.000 0.491 113 D N 0.380 120.778 120.400 -0.003 0.000 2.323 113 D HA -0.045 4.596 4.640 0.000 0.000 0.209 113 D C 1.195 177.496 176.300 0.003 0.000 0.973 113 D CA 0.581 54.581 54.000 0.000 0.000 0.874 113 D CB 0.230 41.031 40.800 0.002 0.000 0.930 113 D HN 0.374 nan 8.370 nan 0.000 0.521 114 E N -0.734 119.468 120.200 0.003 0.000 2.465 114 E HA 0.245 4.595 4.350 0.000 0.000 0.209 114 E C 1.135 177.737 176.600 0.003 0.000 0.951 114 E CA 0.315 56.718 56.400 0.006 0.000 0.997 114 E CB 1.119 30.826 29.700 0.011 0.000 1.025 114 E HN 0.110 nan 8.360 nan 0.000 0.500 115 G N 1.843 110.643 108.800 -0.001 0.000 2.143 115 G HA2 -0.276 3.684 3.960 0.000 0.000 0.248 115 G HA3 -0.276 3.684 3.960 0.000 0.000 0.248 115 G C 0.008 174.906 174.900 -0.002 0.000 0.991 115 G CA 0.378 45.477 45.100 -0.002 0.000 0.689 115 G HN 0.134 nan 8.290 nan 0.000 0.522 116 L N -0.386 120.836 121.223 -0.002 0.000 2.354 116 L HA 0.840 5.180 4.340 0.000 0.000 0.269 116 L C 0.716 177.583 176.870 -0.005 0.000 1.005 116 L CA -0.868 53.970 54.840 -0.003 0.000 0.819 116 L CB 2.008 44.069 42.059 0.003 0.000 1.311 116 L HN 0.234 nan 8.230 nan 0.000 0.423 117 A N 0.918 123.738 122.820 0.001 0.000 2.340 117 A HA 0.292 4.612 4.320 0.000 0.000 0.268 117 A C -0.295 177.290 177.584 0.002 0.000 1.100 117 A CA -0.442 51.592 52.037 -0.004 0.000 0.803 117 A CB 0.182 19.235 19.000 0.090 0.000 1.043 117 A HN 0.739 nan 8.150 nan 0.000 0.488 118 D N 0.379 120.758 120.400 -0.035 0.000 2.360 118 D HA 0.130 4.770 4.640 0.000 0.000 0.242 118 D C -0.005 176.297 176.300 0.003 0.000 1.184 118 D CA 0.205 54.195 54.000 -0.016 0.000 0.930 118 D CB 0.532 41.309 40.800 -0.038 0.000 1.161 118 D HN 0.435 nan 8.370 nan 0.000 0.447 119 R N 0.562 121.061 120.500 -0.002 0.000 2.441 119 R HA 0.402 4.742 4.340 0.000 0.000 0.300 119 R C -0.356 175.875 176.300 -0.114 0.000 1.284 119 R CA -0.166 55.914 56.100 -0.034 0.000 1.069 119 R CB 0.332 30.623 30.300 -0.015 0.000 1.087 119 R HN 0.237 nan 8.270 nan 0.000 0.519 120 A N 1.872 124.620 122.820 -0.120 0.000 2.475 120 A HA 0.648 4.968 4.320 0.000 0.000 0.301 120 A C -0.634 176.800 177.584 -0.249 0.000 1.059 120 A CA -0.653 51.249 52.037 -0.225 0.000 0.710 120 A CB 2.105 20.985 19.000 -0.201 0.000 1.288 120 A HN 0.392 nan 8.150 nan 0.000 0.408 121 T N 1.411 115.699 114.554 -0.443 0.000 2.848 121 T HA 0.669 5.019 4.350 0.000 0.000 0.285 121 T C -1.343 173.097 174.700 -0.434 0.000 0.995 121 T CA 0.059 62.009 62.100 -0.249 0.000 0.970 121 T CB 0.444 69.233 68.868 -0.131 0.000 0.976 121 T HN 0.349 nan 8.240 nan 0.000 0.441 122 F N 1.409 121.443 119.950 0.141 0.000 2.507 122 F HA 0.577 5.104 4.527 0.000 0.000 0.325 122 F C -0.142 175.816 175.800 0.264 0.000 1.116 122 F CA -1.121 56.994 58.000 0.192 0.000 0.930 122 F CB 1.563 40.674 39.000 0.185 0.000 1.146 122 F HN 0.173 nan 8.300 nan 0.000 0.447 123 V N 4.518 124.668 119.914 0.393 0.000 2.370 123 V HA 0.513 4.633 4.120 0.000 0.000 0.279 123 V C -0.416 175.929 176.094 0.418 0.000 1.029 123 V CA -0.683 61.852 62.300 0.391 0.000 0.870 123 V CB 1.458 33.476 31.823 0.325 0.000 0.984 123 V HN 0.531 nan 8.190 nan 0.000 0.451 124 V N 4.781 124.952 119.914 0.429 0.000 2.495 124 V HA 0.433 4.553 4.120 0.000 0.000 0.298 124 V C -0.198 175.933 176.094 0.062 0.000 1.031 124 V CA -0.869 61.608 62.300 0.296 0.000 0.871 124 V CB 1.960 34.020 31.823 0.396 0.000 0.988 124 V HN 1.002 nan 8.190 nan 0.000 0.432 125 D N 5.243 125.504 120.400 -0.231 0.000 2.423 125 D HA 0.309 4.949 4.640 0.000 0.000 0.255 125 D C -2.053 173.874 176.300 -0.623 0.000 1.174 125 D CA -2.189 51.267 54.000 -0.907 0.000 1.008 125 D CB 0.677 40.942 40.800 -0.893 0.000 1.101 125 D HN 0.178 nan 8.370 nan 0.000 0.516 126 P HA -0.124 nan 4.420 nan 0.000 0.217 126 P C 0.624 177.805 177.300 -0.197 0.000 1.148 126 P CA 1.550 64.424 63.100 -0.376 0.000 0.828 126 P CB 0.113 31.619 31.700 -0.323 0.000 0.783 127 Q N -1.705 117.979 119.800 -0.193 0.000 2.365 127 Q HA 0.316 4.656 4.340 0.000 0.000 0.203 127 Q C 1.355 177.310 176.000 -0.075 0.000 0.929 127 Q CA 0.727 56.467 55.803 -0.105 0.000 0.948 127 Q CB -0.763 27.924 28.738 -0.086 0.000 1.043 127 Q HN 0.192 nan 8.270 nan 0.000 0.505 128 G N -0.222 108.534 108.800 -0.073 0.000 2.159 128 G HA2 -0.224 3.736 3.960 0.000 0.000 0.256 128 G HA3 -0.224 3.736 3.960 0.000 0.000 0.256 128 G C -0.104 174.786 174.900 -0.017 0.000 0.977 128 G CA -0.233 44.855 45.100 -0.020 0.000 0.652 128 G HN 0.241 nan 8.290 nan 0.000 0.531 129 I N 1.776 122.325 120.570 -0.035 0.000 2.371 129 I HA 0.347 4.517 4.170 0.000 0.000 0.290 129 I C 1.243 177.393 176.117 0.056 0.000 1.028 129 I CA -1.870 59.428 61.300 -0.003 0.000 1.345 129 I CB 0.849 38.843 38.000 -0.010 0.000 1.407 129 I HN 0.068 nan 8.210 nan 0.000 0.501 130 I N 6.650 127.277 120.570 0.095 0.000 2.505 130 I HA -0.002 4.168 4.170 0.000 0.000 0.287 130 I C 1.170 177.394 176.117 0.177 0.000 1.104 130 I CA 0.025 61.440 61.300 0.191 0.000 1.387 130 I CB 0.454 38.588 38.000 0.224 0.000 1.404 130 I HN 0.551 nan 8.210 nan 0.000 0.528 131 Q N 5.239 125.168 119.800 0.215 0.000 2.317 131 Q HA 0.378 4.718 4.340 0.000 0.000 0.220 131 Q C 0.095 176.205 176.000 0.182 0.000 0.873 131 Q CA 0.129 56.052 55.803 0.199 0.000 0.936 131 Q CB 1.415 30.310 28.738 0.263 0.000 1.105 131 Q HN 0.777 nan 8.270 nan 0.000 0.520 132 A N 0.720 123.656 122.820 0.194 0.000 2.540 132 A HA 0.712 5.032 4.320 0.000 0.000 0.297 132 A C -1.255 176.384 177.584 0.092 0.000 1.056 132 A CA -0.542 51.572 52.037 0.129 0.000 0.700 132 A CB 1.189 20.261 19.000 0.119 0.000 1.280 132 A HN 0.117 nan 8.150 nan 0.000 0.398 133 I N 0.843 121.411 120.570 -0.002 0.000 2.647 133 I HA 0.604 4.774 4.170 0.000 0.000 0.295 133 I C -0.442 175.550 176.117 -0.208 0.000 1.078 133 I CA -0.360 60.834 61.300 -0.178 0.000 1.048 133 I CB 2.460 40.411 38.000 -0.083 0.000 1.239 133 I HN 0.828 nan 8.210 nan 0.000 0.421 134 E N 5.038 125.028 120.200 -0.350 0.000 2.287 134 E HA 0.597 4.947 4.350 0.000 0.000 0.274 134 E C -2.065 174.370 176.600 -0.275 0.000 0.896 134 E CA -0.495 55.767 56.400 -0.230 0.000 0.788 134 E CB 2.452 32.057 29.700 -0.157 0.000 1.244 134 E HN 0.352 nan 8.360 nan 0.000 0.408 135 V N 2.653 122.460 119.914 -0.178 0.000 2.709 135 V HA 0.638 4.758 4.120 0.000 0.000 0.308 135 V C -0.194 175.849 176.094 -0.086 0.000 1.062 135 V CA -0.649 61.564 62.300 -0.144 0.000 0.901 135 V CB 1.727 33.482 31.823 -0.113 0.000 1.003 135 V HN 0.835 nan 8.190 nan 0.000 0.425 136 T N 0.844 115.357 114.554 -0.068 0.000 2.896 136 T HA 0.878 5.228 4.350 0.000 0.000 0.297 136 T C -0.185 174.505 174.700 -0.017 0.000 1.108 136 T CA -0.280 61.799 62.100 -0.036 0.000 1.004 136 T CB 2.014 70.865 68.868 -0.027 0.000 1.159 136 T HN 1.199 nan 8.240 nan 0.000 0.499 137 A N 1.402 124.219 122.820 -0.004 0.000 2.313 137 A HA 0.551 4.871 4.320 0.000 0.000 0.261 137 A C 0.583 178.180 177.584 0.022 0.000 1.090 137 A CA -0.569 51.472 52.037 0.008 0.000 0.807 137 A CB -0.165 18.840 19.000 0.009 0.000 1.055 137 A HN 0.863 nan 8.150 nan 0.000 0.492 138 E N -0.126 120.093 120.200 0.033 0.000 2.568 138 E HA 0.200 4.550 4.350 0.000 0.000 0.262 138 E C 1.268 177.898 176.600 0.048 0.000 0.961 138 E CA 1.692 58.122 56.400 0.050 0.000 0.945 138 E CB 0.278 30.012 29.700 0.056 0.000 0.924 138 E HN 1.437 nan 8.360 nan 0.000 0.467 139 G N 3.264 112.099 108.800 0.060 0.000 2.162 139 G HA2 -0.303 3.657 3.960 0.000 0.000 0.260 139 G HA3 -0.303 3.657 3.960 0.000 0.000 0.260 139 G C 0.925 175.852 174.900 0.044 0.000 0.976 139 G CA 0.511 45.644 45.100 0.055 0.000 0.655 139 G HN 0.554 nan 8.290 nan 0.000 0.533 140 I N 0.625 121.217 120.570 0.037 0.000 2.494 140 I HA 0.374 4.544 4.170 0.000 0.000 0.250 140 I C 1.662 177.799 176.117 0.032 0.000 1.112 140 I CA 1.197 62.514 61.300 0.028 0.000 1.438 140 I CB -0.036 37.974 38.000 0.016 0.000 1.111 140 I HN 1.008 nan 8.210 nan 0.000 0.431 141 G N 2.362 111.186 108.800 0.040 0.000 3.409 141 G HA2 -0.166 3.794 3.960 0.000 0.000 0.686 141 G HA3 -0.166 3.794 3.960 0.000 0.000 0.686 141 G C -0.537 174.389 174.900 0.045 0.000 1.017 141 G CA -0.824 44.308 45.100 0.053 0.000 0.854 141 G HN 0.217 nan 8.290 nan 0.000 0.508 142 R N 1.261 121.802 120.500 0.068 0.000 2.349 142 R HA 0.423 4.763 4.340 0.000 0.000 0.299 142 R C -0.479 175.868 176.300 0.078 0.000 1.027 142 R CA -0.797 55.341 56.100 0.064 0.000 0.958 142 R CB 1.218 31.564 30.300 0.076 0.000 1.047 142 R HN 0.478 nan 8.270 nan 0.000 0.468 143 D N 2.216 122.640 120.400 0.040 0.000 2.396 143 D HA 0.161 4.801 4.640 0.000 0.000 0.225 143 D C 0.820 177.111 176.300 -0.015 0.000 1.121 143 D CA -0.215 53.796 54.000 0.018 0.000 0.853 143 D CB 1.465 42.268 40.800 0.004 0.000 1.043 143 D HN 0.593 nan 8.370 nan 0.000 0.500 144 A N 3.060 125.856 122.820 -0.039 0.000 1.986 144 A HA -0.190 4.130 4.320 0.000 0.000 0.220 144 A C 2.146 179.527 177.584 -0.339 0.000 1.171 144 A CA 1.730 53.669 52.037 -0.164 0.000 0.640 144 A CB -0.216 18.672 19.000 -0.187 0.000 0.811 144 A HN 0.558 nan 8.150 nan 0.000 0.451 145 S N -0.576 114.971 115.700 -0.255 0.000 2.387 145 S HA -0.120 4.350 4.470 0.000 0.000 0.226 145 S C 1.702 176.236 174.600 -0.110 0.000 1.026 145 S CA 1.263 59.339 58.200 -0.206 0.000 0.972 145 S CB -0.345 62.833 63.200 -0.037 0.000 0.814 145 S HN 0.727 nan 8.310 nan 0.000 0.477 146 D N 1.217 121.577 120.400 -0.068 0.000 2.149 146 D HA -0.038 4.602 4.640 0.000 0.000 0.201 146 D C 1.842 178.118 176.300 -0.039 0.000 0.972 146 D CA 0.361 54.338 54.000 -0.038 0.000 0.835 146 D CB -0.233 40.555 40.800 -0.019 0.000 0.966 146 D HN 0.207 nan 8.370 nan 0.000 0.476 147 L N 0.169 121.363 121.223 -0.049 0.000 2.012 147 L HA -0.093 4.247 4.340 0.000 0.000 0.210 147 L C 2.076 178.921 176.870 -0.040 0.000 1.073 147 L CA 1.504 56.328 54.840 -0.026 0.000 0.748 147 L CB -1.001 41.050 42.059 -0.013 0.000 0.891 147 L HN 0.170 nan 8.230 nan 0.000 0.431 148 L N 0.057 121.224 121.223 -0.093 0.000 2.012 148 L HA -0.228 4.112 4.340 0.000 0.000 0.210 148 L C 2.796 179.641 176.870 -0.042 0.000 1.073 148 L CA 2.212 57.011 54.840 -0.069 0.000 0.748 148 L CB -0.851 41.158 42.059 -0.083 0.000 0.891 148 L HN 0.443 nan 8.230 nan 0.000 0.431 149 R N -0.483 119.994 120.500 -0.038 0.000 2.091 149 R HA -0.204 4.136 4.340 0.000 0.000 0.238 149 R C 2.336 178.622 176.300 -0.024 0.000 1.136 149 R CA 1.817 57.900 56.100 -0.028 0.000 0.959 149 R CB -0.148 30.138 30.300 -0.024 0.000 0.856 149 R HN 0.381 nan 8.270 nan 0.000 0.437 150 K N 0.194 120.586 120.400 -0.014 0.000 2.026 150 K HA -0.113 4.207 4.320 0.000 0.000 0.208 150 K C 2.140 178.738 176.600 -0.002 0.000 1.048 150 K CA 1.723 58.013 56.287 0.006 0.000 0.929 150 K CB -0.153 32.362 32.500 0.024 0.000 0.713 150 K HN 0.209 nan 8.250 nan 0.000 0.439 151 I N 1.357 121.913 120.570 -0.023 0.000 2.163 151 I HA -0.334 3.836 4.170 0.000 0.000 0.243 151 I C 2.180 178.183 176.117 -0.190 0.000 1.085 151 I CA 1.456 62.700 61.300 -0.093 0.000 1.347 151 I CB -0.192 37.762 38.000 -0.076 0.000 1.044 151 I HN 0.143 nan 8.210 nan 0.000 0.408 152 K N 0.754 121.082 120.400 -0.120 0.000 2.063 152 K HA -0.199 4.121 4.320 0.000 0.000 0.208 152 K C 2.246 178.821 176.600 -0.041 0.000 1.048 152 K CA 1.635 57.863 56.287 -0.099 0.000 0.928 152 K CB -0.333 32.139 32.500 -0.048 0.000 0.713 152 K HN 0.342 nan 8.250 nan 0.000 0.442 153 A N 1.541 124.350 122.820 -0.018 0.000 1.902 153 A HA -0.140 4.180 4.320 0.000 0.000 0.217 153 A C 2.387 180.025 177.584 0.090 0.000 1.181 153 A CA 1.927 53.986 52.037 0.037 0.000 0.623 153 A CB -0.683 18.326 19.000 0.015 0.000 0.818 153 A HN 0.353 nan 8.150 nan 0.000 0.443 154 A N -0.927 121.910 122.820 0.028 0.000 1.898 154 A HA -0.193 4.127 4.320 0.000 0.000 0.216 154 A C 2.133 179.726 177.584 0.015 0.000 1.181 154 A CA 1.615 53.704 52.037 0.088 0.000 0.620 154 A CB -0.556 18.536 19.000 0.153 0.000 0.819 154 A HN 0.641 nan 8.150 nan 0.000 0.442 155 Q N -2.062 117.549 119.800 -0.315 0.000 2.084 155 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 155 Q C 1.983 177.961 176.000 -0.037 0.000 0.978 155 Q CA 1.802 57.392 55.803 -0.355 0.000 0.844 155 Q CB -0.327 28.075 28.738 -0.560 0.000 0.898 155 Q HN 0.851 nan 8.270 nan 0.000 0.426 156 Y N 0.607 120.879 120.300 -0.046 0.000 2.145 156 Y HA -0.253 4.297 4.550 0.000 0.000 0.286 156 Y C 2.023 177.998 175.900 0.126 0.000 1.145 156 Y CA 1.370 59.517 58.100 0.078 0.000 1.148 156 Y CB -0.053 38.459 38.460 0.086 0.000 0.981 156 Y HN -0.144 nan 8.280 nan 0.000 0.507 157 V N 0.399 120.476 119.914 0.272 0.000 2.427 157 V HA -0.291 3.829 4.120 0.000 0.000 0.248 157 V C 2.637 178.780 176.094 0.082 0.000 1.051 157 V CA 1.589 64.014 62.300 0.208 0.000 1.048 157 V CB -1.586 30.370 31.823 0.221 0.000 0.666 157 V HN 0.564 nan 8.190 nan 0.000 0.456 158 A N 0.036 122.921 122.820 0.108 0.000 1.972 158 A HA -0.046 4.274 4.320 0.000 0.000 0.219 158 A C 2.344 179.902 177.584 -0.044 0.000 1.169 158 A CA 2.008 54.110 52.037 0.107 0.000 0.635 158 A CB -0.514 18.660 19.000 0.290 0.000 0.810 158 A HN 0.570 nan 8.150 nan 0.000 0.446 159 A N -1.679 121.010 122.820 -0.218 0.000 1.975 159 A HA 0.077 4.397 4.320 0.000 0.000 0.215 159 A C 1.026 178.187 177.584 -0.705 0.000 1.170 159 A CA 0.548 52.286 52.037 -0.499 0.000 0.656 159 A CB -0.219 18.348 19.000 -0.721 0.000 0.821 159 A HN 0.567 nan 8.150 nan 0.000 0.449 160 H N -0.042 118.877 119.070 -0.251 0.000 2.340 160 H HA 0.312 4.868 4.556 0.000 0.000 0.233 160 H C -2.846 172.453 175.328 -0.048 0.000 1.435 160 H CA -2.272 53.661 56.048 -0.192 0.000 1.389 160 H CB -0.384 29.156 29.762 -0.369 0.000 1.491 160 H HN 0.243 nan 8.280 nan 0.000 0.518 161 P HA 0.041 nan 4.420 nan 0.000 0.266 161 P C 0.951 178.298 177.300 0.078 0.000 1.195 161 P CA 0.588 63.726 63.100 0.062 0.000 0.768 161 P CB 0.674 32.394 31.700 0.034 0.000 0.838 162 G N 1.781 110.629 108.800 0.080 0.000 2.314 162 G HA2 -0.276 3.684 3.960 0.000 0.000 0.292 162 G HA3 -0.276 3.684 3.960 0.000 0.000 0.292 162 G C 0.115 175.065 174.900 0.083 0.000 1.059 162 G CA -0.174 44.969 45.100 0.072 0.000 0.982 162 G HN 0.574 nan 8.290 nan 0.000 0.505 163 E N 0.274 120.542 120.200 0.113 0.000 1.842 163 E HA 0.421 4.771 4.350 0.000 0.000 0.278 163 E C 1.284 177.933 176.600 0.082 0.000 1.171 163 E CA -0.349 56.124 56.400 0.122 0.000 1.127 163 E CB 0.003 29.826 29.700 0.206 0.000 1.100 163 E HN 0.381 nan 8.360 nan 0.000 0.456 164 V N 2.129 122.078 119.914 0.059 0.000 3.549 164 V HA -0.219 3.901 4.120 0.000 0.000 0.300 164 V C 0.727 176.841 176.094 0.033 0.000 1.154 164 V CA -0.248 62.077 62.300 0.042 0.000 1.268 164 V CB 0.557 32.400 31.823 0.033 0.000 1.054 164 V HN 0.693 nan 8.190 nan 0.000 0.501 165 C N 4.827 124.141 119.300 0.023 0.000 2.281 165 C HA 0.558 5.018 4.460 0.000 0.000 0.336 165 C C -0.841 174.154 174.990 0.010 0.000 1.217 165 C CA -1.535 57.492 59.018 0.014 0.000 1.730 165 C CB -0.652 27.095 27.740 0.011 0.000 2.338 165 C HN 0.927 nan 8.230 nan 0.000 0.521 166 P HA 0.000 nan 4.420 nan 0.000 0.216 166 P CA 0.000 63.102 63.100 0.003 0.000 0.800 166 P CB 0.000 31.699 31.700 -0.002 0.000 0.726