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 1gk8_1_I DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL TDEQIAAQVD YIVANGWIPC LEFAEADKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRP 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.368 176.300 0.113 0.000 1.140 2 M CA 0.000 55.349 55.300 0.081 0.000 0.988 2 M CB 0.000 32.657 32.600 0.094 0.000 1.302 3 V N 1.949 121.922 119.914 0.098 0.000 2.432 3 V HA 0.267 4.386 4.120 -0.001 0.000 0.275 3 V C -0.509 175.684 176.094 0.166 0.000 1.043 3 V CA -0.246 62.127 62.300 0.122 0.000 0.925 3 V CB 1.402 33.267 31.823 0.071 0.000 0.985 3 V HN 0.844 nan 8.190 nan 0.000 0.466 4 W N 4.688 125.997 121.300 0.015 0.000 2.419 4 W HA 0.138 4.798 4.660 -0.000 0.000 0.312 4 W C 0.556 177.082 176.519 0.010 0.000 1.323 4 W CA -0.064 57.293 57.345 0.020 0.000 1.293 4 W CB 1.107 30.587 29.460 0.033 0.000 1.324 4 W HN 0.615 nan 8.180 nan 0.000 0.512 5 T N 8.009 122.370 114.554 -0.321 0.000 2.916 5 T HA 0.074 4.423 4.350 -0.001 0.000 0.303 5 T C -0.935 173.680 174.700 -0.141 0.000 1.025 5 T CA -1.053 60.929 62.100 -0.196 0.000 1.142 5 T CB 1.239 69.974 68.868 -0.222 0.000 0.947 5 T HN 0.398 nan 8.240 nan 0.000 0.544 6 P HA 0.154 nan 4.420 nan 0.000 0.251 6 P C -0.155 177.120 177.300 -0.042 0.000 1.223 6 P CA 0.046 63.144 63.100 -0.002 0.000 0.796 6 P CB 0.251 31.965 31.700 0.022 0.000 1.068 7 V N 1.465 121.339 119.914 -0.067 0.000 2.407 7 V HA 0.197 4.316 4.120 -0.001 0.000 0.278 7 V C 0.471 176.519 176.094 -0.076 0.000 1.037 7 V CA -0.537 61.726 62.300 -0.062 0.000 0.900 7 V CB -0.328 31.463 31.823 -0.052 0.000 0.983 7 V HN 0.189 nan 8.190 nan 0.000 0.459 8 N N 3.919 122.580 118.700 -0.064 0.000 2.705 8 N HA -0.230 4.510 4.740 -0.001 0.000 0.255 8 N C 0.315 175.783 175.510 -0.069 0.000 1.008 8 N CA 0.865 53.883 53.050 -0.054 0.000 0.742 8 N CB -0.789 37.678 38.487 -0.035 0.000 0.906 8 N HN 0.879 nan 8.380 nan 0.000 0.541 9 N N -0.076 118.570 118.700 -0.090 0.000 2.536 9 N HA 0.051 4.790 4.740 -0.001 0.000 0.286 9 N C -0.862 174.597 175.510 -0.086 0.000 1.577 9 N CA -0.354 52.630 53.050 -0.110 0.000 0.883 9 N CB 0.431 38.814 38.487 -0.173 0.000 1.390 9 N HN 0.157 nan 8.380 nan 0.000 0.491 10 K N 0.860 121.201 120.400 -0.097 0.000 2.355 10 K HA 0.189 4.509 4.320 -0.001 0.000 0.270 10 K C 0.029 176.590 176.600 -0.065 0.000 1.003 10 K CA 0.227 56.413 56.287 -0.168 0.000 0.957 10 K CB 0.863 33.105 32.500 -0.429 0.000 0.939 10 K HN 0.126 nan 8.250 nan 0.000 0.482 11 M N 1.753 121.289 119.600 -0.108 0.000 2.724 11 M HA 0.346 4.825 4.480 -0.001 0.000 0.310 11 M C -0.297 175.872 176.300 -0.218 0.000 1.217 11 M CA -0.438 54.831 55.300 -0.051 0.000 0.894 11 M CB 0.936 33.561 32.600 0.042 0.000 1.719 11 M HN 0.497 nan 8.290 nan 0.000 0.479 12 F N 0.480 120.532 119.950 0.170 0.000 2.749 12 F HA 0.225 4.751 4.527 -0.001 0.000 0.380 12 F C 0.563 176.397 175.800 0.056 0.000 1.365 12 F CA -0.113 57.949 58.000 0.103 0.000 1.186 12 F CB 0.537 39.603 39.000 0.111 0.000 1.080 12 F HN 0.544 nan 8.300 nan 0.000 0.513 13 E N -0.932 119.366 120.200 0.163 0.000 3.295 13 E HA -0.236 4.113 4.350 -0.001 0.000 0.276 13 E C 0.019 176.675 176.600 0.093 0.000 1.444 13 E CA 1.046 57.497 56.400 0.085 0.000 1.960 13 E CB -1.084 28.611 29.700 -0.008 0.000 1.995 13 E HN 0.153 nan 8.360 nan 0.000 0.507 14 T N 0.926 115.455 114.554 -0.041 0.000 2.867 14 T HA 0.265 4.615 4.350 -0.001 0.000 0.297 14 T C 0.816 175.431 174.700 -0.141 0.000 0.989 14 T CA 1.175 63.137 62.100 -0.230 0.000 1.159 14 T CB -0.504 68.067 68.868 -0.496 0.000 0.928 14 T HN 0.440 nan 8.240 nan 0.000 0.538 15 F N 0.670 120.702 119.950 0.138 0.000 2.582 15 F HA -0.286 4.240 4.527 -0.001 0.000 0.350 15 F C 1.876 177.772 175.800 0.160 0.000 0.615 15 F CA 0.101 58.165 58.000 0.106 0.000 1.488 15 F CB -2.160 36.839 39.000 -0.002 0.000 1.958 15 F HN 0.554 nan 8.300 nan 0.000 0.294 16 S N -1.166 114.753 115.700 0.366 0.000 2.481 16 S HA -0.093 4.376 4.470 -0.001 0.000 0.231 16 S C 0.999 175.692 174.600 0.156 0.000 0.996 16 S CA 0.947 59.309 58.200 0.270 0.000 0.942 16 S CB -0.199 63.145 63.200 0.239 0.000 0.768 16 S HN 0.497 nan 8.310 nan 0.000 0.520 17 Y N 1.028 121.442 120.300 0.190 0.000 2.466 17 Y HA 0.392 4.942 4.550 -0.000 0.000 0.272 17 Y C 0.600 176.593 175.900 0.156 0.000 1.169 17 Y CA -0.255 57.957 58.100 0.187 0.000 1.285 17 Y CB -0.116 38.437 38.460 0.155 0.000 1.078 17 Y HN 0.122 nan 8.280 nan 0.000 0.523 18 L N 0.639 122.009 121.223 0.244 0.000 2.387 18 L HA 0.417 4.756 4.340 -0.001 0.000 0.266 18 L C -1.974 174.947 176.870 0.084 0.000 1.059 18 L CA -2.374 52.549 54.840 0.138 0.000 0.801 18 L CB 0.306 42.414 42.059 0.082 0.000 1.223 18 L HN -0.126 nan 8.230 nan 0.000 0.456 19 P HA 0.073 nan 4.420 nan 0.000 0.266 19 P C -2.485 174.821 177.300 0.010 0.000 1.193 19 P CA -0.741 62.371 63.100 0.020 0.000 0.770 19 P CB -0.616 31.084 31.700 -0.000 0.000 0.836 20 P HA -0.018 nan 4.420 nan 0.000 0.261 20 P C -0.097 177.194 177.300 -0.016 0.000 1.173 20 P CA 0.435 63.547 63.100 0.020 0.000 0.760 20 P CB 0.199 31.912 31.700 0.023 0.000 0.783 21 L N 2.910 124.116 121.223 -0.028 0.000 2.462 21 L HA 0.059 4.399 4.340 -0.001 0.000 0.272 21 L C 1.510 178.352 176.870 -0.046 0.000 1.166 21 L CA 0.107 54.895 54.840 -0.086 0.000 0.880 21 L CB -0.054 41.916 42.059 -0.148 0.000 1.142 21 L HN 0.514 nan 8.230 nan 0.000 0.473 22 T N -1.388 113.130 114.554 -0.060 0.000 2.726 22 T HA 0.037 4.387 4.350 -0.001 0.000 0.294 22 T C 0.863 175.547 174.700 -0.026 0.000 1.013 22 T CA -0.748 61.331 62.100 -0.036 0.000 0.996 22 T CB 0.997 69.841 68.868 -0.040 0.000 1.016 22 T HN 0.484 nan 8.240 nan 0.000 0.529 23 D N -0.239 120.153 120.400 -0.013 0.000 2.144 23 D HA -0.093 4.546 4.640 -0.001 0.000 0.199 23 D C 1.917 178.214 176.300 -0.005 0.000 0.984 23 D CA 1.362 55.362 54.000 -0.000 0.000 0.834 23 D CB -0.315 40.485 40.800 0.000 0.000 0.955 23 D HN 0.869 nan 8.370 nan 0.000 0.465 24 E N 0.504 120.693 120.200 -0.018 0.000 2.085 24 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 24 E C 1.902 178.477 176.600 -0.041 0.000 0.994 24 E CA 1.026 57.412 56.400 -0.023 0.000 0.801 24 E CB 0.094 29.776 29.700 -0.029 0.000 0.743 24 E HN 0.311 nan 8.360 nan 0.000 0.453 25 Q N 0.060 119.817 119.800 -0.072 0.000 2.119 25 Q HA -0.120 4.219 4.340 -0.001 0.000 0.201 25 Q C 2.339 178.258 176.000 -0.136 0.000 0.972 25 Q CA 1.324 57.047 55.803 -0.134 0.000 0.847 25 Q CB -0.020 28.605 28.738 -0.187 0.000 0.903 25 Q HN 0.417 nan 8.270 nan 0.000 0.433 26 I N 0.586 121.118 120.570 -0.063 0.000 2.179 26 I HA -0.280 3.889 4.170 -0.001 0.000 0.242 26 I C 2.427 178.603 176.117 0.099 0.000 1.088 26 I CA 0.986 62.318 61.300 0.052 0.000 1.357 26 I CB -0.442 37.644 38.000 0.143 0.000 1.051 26 I HN 0.162 nan 8.210 nan 0.000 0.409 27 A N 0.791 123.646 122.820 0.057 0.000 1.940 27 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 27 A C 2.530 180.152 177.584 0.063 0.000 1.176 27 A CA 1.936 54.011 52.037 0.062 0.000 0.631 27 A CB -0.797 18.224 19.000 0.036 0.000 0.814 27 A HN 0.456 nan 8.150 nan 0.000 0.446 28 A N -1.151 121.684 122.820 0.026 0.000 1.933 28 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 28 A C 2.105 179.735 177.584 0.077 0.000 1.175 28 A CA 1.600 53.651 52.037 0.024 0.000 0.628 28 A CB -0.408 18.569 19.000 -0.039 0.000 0.814 28 A HN 0.505 nan 8.150 nan 0.000 0.444 29 Q N -0.244 119.603 119.800 0.078 0.000 2.119 29 Q HA -0.086 4.254 4.340 -0.001 0.000 0.201 29 Q C 2.310 178.506 176.000 0.326 0.000 0.972 29 Q CA 1.514 57.447 55.803 0.217 0.000 0.847 29 Q CB -0.813 28.043 28.738 0.198 0.000 0.903 29 Q HN 0.495 nan 8.270 nan 0.000 0.433 30 V N 1.959 122.028 119.914 0.258 0.000 2.343 30 V HA -0.229 3.890 4.120 -0.001 0.000 0.247 30 V C 1.745 177.939 176.094 0.168 0.000 1.051 30 V CA 1.912 64.336 62.300 0.207 0.000 1.036 30 V CB -0.555 31.358 31.823 0.151 0.000 0.654 30 V HN 0.232 nan 8.190 nan 0.000 0.451 31 D N -0.954 119.533 120.400 0.146 0.000 2.123 31 D HA -0.211 4.428 4.640 -0.001 0.000 0.196 31 D C 1.952 178.340 176.300 0.147 0.000 0.992 31 D CA 1.494 55.564 54.000 0.116 0.000 0.833 31 D CB -0.272 40.585 40.800 0.095 0.000 0.954 31 D HN 0.545 nan 8.370 nan 0.000 0.455 32 Y N 1.329 121.670 120.300 0.069 0.000 2.181 32 Y HA -0.132 4.417 4.550 -0.002 0.000 0.288 32 Y C 2.247 178.182 175.900 0.057 0.000 1.146 32 Y CA 0.908 59.049 58.100 0.068 0.000 1.164 32 Y CB -0.380 38.171 38.460 0.151 0.000 0.982 32 Y HN -0.080 nan 8.280 nan 0.000 0.515 33 I N -1.301 119.409 120.570 0.233 0.000 2.118 33 I HA -0.362 3.807 4.170 -0.001 0.000 0.241 33 I C 2.209 178.305 176.117 -0.035 0.000 1.070 33 I CA 1.628 63.054 61.300 0.210 0.000 1.327 33 I CB -0.733 37.426 38.000 0.265 0.000 1.034 33 I HN 0.025 nan 8.210 nan 0.000 0.405 34 V N 0.895 120.802 119.914 -0.012 0.000 2.427 34 V HA -0.233 3.887 4.120 -0.001 0.000 0.248 34 V C 2.666 178.673 176.094 -0.146 0.000 1.051 34 V CA 1.785 64.055 62.300 -0.050 0.000 1.048 34 V CB -0.905 30.919 31.823 0.002 0.000 0.666 34 V HN 0.496 nan 8.190 nan 0.000 0.456 35 A N 0.159 122.870 122.820 -0.182 0.000 1.972 35 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 35 A C 1.958 179.300 177.584 -0.403 0.000 1.169 35 A CA 1.829 53.728 52.037 -0.229 0.000 0.635 35 A CB -0.482 18.414 19.000 -0.172 0.000 0.810 35 A HN 0.606 nan 8.150 nan 0.000 0.446 36 N N -1.019 117.252 118.700 -0.715 0.000 2.336 36 N HA 0.110 4.849 4.740 -0.001 0.000 0.189 36 N C 1.012 175.970 175.510 -0.920 0.000 1.113 36 N CA 0.877 53.274 53.050 -1.088 0.000 0.858 36 N CB 0.390 37.497 38.487 -2.299 0.000 0.970 36 N HN 0.606 nan 8.380 nan 0.000 0.471 37 G N 0.723 109.212 108.800 -0.518 0.000 2.160 37 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.251 37 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.251 37 G C -0.179 174.677 174.900 -0.073 0.000 1.008 37 G CA -0.181 44.780 45.100 -0.232 0.000 0.724 37 G HN 0.207 nan 8.290 nan 0.000 0.514 38 W N -0.596 120.706 121.300 0.002 0.000 2.183 38 W HA 0.660 5.319 4.660 -0.001 0.000 0.348 38 W C 0.812 177.360 176.519 0.049 0.000 1.257 38 W CA -1.514 55.849 57.345 0.031 0.000 1.324 38 W CB 0.227 29.689 29.460 0.003 0.000 1.144 38 W HN 0.046 nan 8.180 nan 0.000 0.622 39 I N 4.015 124.786 120.570 0.336 0.000 2.291 39 I HA 0.129 4.299 4.170 -0.001 0.000 0.290 39 I C -1.935 174.243 176.117 0.102 0.000 1.050 39 I CA -1.871 59.554 61.300 0.208 0.000 1.245 39 I CB 0.542 38.703 38.000 0.267 0.000 1.405 39 I HN -0.201 nan 8.210 nan 0.000 0.478 40 P HA 0.110 nan 4.420 nan 0.000 0.271 40 P C -0.749 176.529 177.300 -0.036 0.000 1.218 40 P CA -0.350 62.747 63.100 -0.006 0.000 0.780 40 P CB 0.909 32.627 31.700 0.029 0.000 0.901 41 C N 3.593 122.846 119.300 -0.078 0.000 3.090 41 C HA 0.564 5.023 4.460 -0.001 0.000 0.347 41 C C -1.321 173.674 174.990 0.008 0.000 1.147 41 C CA -0.544 58.477 59.018 0.004 0.000 1.305 41 C CB 0.237 28.031 27.740 0.090 0.000 1.692 41 C HN 0.453 nan 8.230 nan 0.000 0.506 42 L N 4.056 125.362 121.223 0.138 0.000 2.325 42 L HA 0.692 5.031 4.340 -0.001 0.000 0.278 42 L C -0.079 176.963 176.870 0.287 0.000 1.023 42 L CA -0.094 54.839 54.840 0.156 0.000 0.811 42 L CB 1.553 43.695 42.059 0.137 0.000 1.249 42 L HN 0.667 nan 8.230 nan 0.000 0.431 43 E N 2.272 122.637 120.200 0.275 0.000 2.343 43 E HA 0.643 4.992 4.350 -0.001 0.000 0.270 43 E C -1.559 175.361 176.600 0.534 0.000 0.895 43 E CA -0.663 55.963 56.400 0.376 0.000 0.767 43 E CB 2.948 32.815 29.700 0.278 0.000 1.248 43 E HN 0.386 nan 8.360 nan 0.000 0.440 44 F N -0.707 119.390 119.950 0.244 0.000 2.645 44 F HA 0.903 5.429 4.527 -0.001 0.000 0.310 44 F C -1.566 174.029 175.800 -0.342 0.000 1.102 44 F CA -1.036 56.949 58.000 -0.026 0.000 0.952 44 F CB 1.449 40.353 39.000 -0.158 0.000 1.326 44 F HN 0.502 nan 8.300 nan 0.000 0.456 45 A N 1.469 123.903 122.820 -0.643 0.000 2.547 45 A HA 0.570 4.889 4.320 -0.001 0.000 0.297 45 A C -0.964 176.400 177.584 -0.367 0.000 1.056 45 A CA -0.725 50.840 52.037 -0.787 0.000 0.688 45 A CB 1.263 19.322 19.000 -1.568 0.000 1.282 45 A HN 1.037 nan 8.150 nan 0.000 0.400 46 E N 1.562 121.640 120.200 -0.204 0.000 2.425 46 E HA 0.432 4.781 4.350 -0.001 0.000 0.258 46 E C 1.119 177.714 176.600 -0.008 0.000 1.151 46 E CA -0.041 56.337 56.400 -0.038 0.000 0.958 46 E CB 0.803 30.505 29.700 0.003 0.000 0.968 46 E HN 0.848 nan 8.360 nan 0.000 0.451 47 A N 2.475 125.374 122.820 0.132 0.000 1.908 47 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 47 A C 1.594 179.233 177.584 0.091 0.000 1.181 47 A CA 1.973 54.154 52.037 0.240 0.000 0.627 47 A CB -0.702 18.466 19.000 0.280 0.000 0.818 47 A HN 0.746 nan 8.150 nan 0.000 0.445 48 D N -0.573 119.862 120.400 0.058 0.000 2.310 48 D HA -0.043 4.597 4.640 -0.001 0.000 0.212 48 D C 1.103 177.410 176.300 0.011 0.000 0.965 48 D CA 0.863 54.889 54.000 0.044 0.000 0.879 48 D CB 0.069 40.893 40.800 0.039 0.000 0.921 48 D HN 0.296 nan 8.370 nan 0.000 0.510 49 K N -0.441 119.924 120.400 -0.058 0.000 2.438 49 K HA 0.351 4.670 4.320 -0.001 0.000 0.205 49 K C 0.939 177.427 176.600 -0.186 0.000 1.033 49 K CA -0.082 56.150 56.287 -0.091 0.000 1.089 49 K CB 1.386 33.808 32.500 -0.130 0.000 0.857 49 K HN -0.032 nan 8.250 nan 0.000 0.522 50 A N -0.281 122.393 122.820 -0.243 0.000 2.095 50 A HA 0.141 4.460 4.320 -0.001 0.000 0.212 50 A C 0.254 177.803 177.584 -0.058 0.000 1.162 50 A CA 0.418 52.227 52.037 -0.381 0.000 0.753 50 A CB 0.070 18.536 19.000 -0.890 0.000 0.840 50 A HN 0.174 nan 8.150 nan 0.000 0.468 51 Y N -1.204 119.130 120.300 0.057 0.000 2.360 51 Y HA 0.420 4.969 4.550 -0.002 0.000 0.337 51 Y C 0.504 176.426 175.900 0.035 0.000 1.039 51 Y CA -0.842 57.273 58.100 0.025 0.000 1.109 51 Y CB 1.662 40.085 38.460 -0.061 0.000 1.201 51 Y HN -0.044 nan 8.280 nan 0.000 0.458 52 V N 4.952 125.003 119.914 0.229 0.000 2.752 52 V HA 0.139 4.259 4.120 -0.001 0.000 0.306 52 V C -0.183 175.974 176.094 0.106 0.000 1.099 52 V CA 0.965 63.326 62.300 0.102 0.000 1.240 52 V CB -0.160 31.639 31.823 -0.041 0.000 0.887 52 V HN 0.869 nan 8.190 nan 0.000 0.499 53 S N 4.609 120.386 115.700 0.127 0.000 2.705 53 S HA 0.576 5.045 4.470 -0.001 0.000 0.280 53 S C -0.311 174.390 174.600 0.169 0.000 1.174 53 S CA -0.729 57.546 58.200 0.125 0.000 0.823 53 S CB 1.941 65.201 63.200 0.101 0.000 1.162 53 S HN 0.695 nan 8.310 nan 0.000 0.487 54 N N 0.349 119.131 118.700 0.135 0.000 2.194 54 N HA 0.069 4.809 4.740 -0.001 0.000 0.231 54 N C 0.954 176.494 175.510 0.051 0.000 1.247 54 N CA 0.170 53.302 53.050 0.136 0.000 0.884 54 N CB 0.561 39.117 38.487 0.116 0.000 1.146 54 N HN 0.815 nan 8.380 nan 0.000 0.516 55 E N 0.787 121.012 120.200 0.043 0.000 2.150 55 E HA -0.042 4.308 4.350 -0.001 0.000 0.193 55 E C 0.964 177.505 176.600 -0.097 0.000 0.985 55 E CA 1.002 57.392 56.400 -0.016 0.000 0.814 55 E CB -0.242 29.462 29.700 0.007 0.000 0.752 55 E HN -0.064 nan 8.360 nan 0.000 0.466 56 S N 1.160 116.804 115.700 -0.093 0.000 2.474 56 S HA 0.083 4.552 4.470 -0.001 0.000 0.235 56 S C 1.942 176.034 174.600 -0.846 0.000 0.997 56 S CA 0.700 58.730 58.200 -0.285 0.000 0.949 56 S CB -0.156 62.984 63.200 -0.100 0.000 0.766 56 S HN 0.529 nan 8.310 nan 0.000 0.517 57 A N 1.200 123.495 122.820 -0.875 0.000 2.178 57 A HA 0.063 4.382 4.320 -0.001 0.000 0.218 57 A C 1.841 179.062 177.584 -0.606 0.000 1.157 57 A CA 0.503 51.844 52.037 -1.160 0.000 0.689 57 A CB -0.665 18.066 19.000 -0.448 0.000 0.787 57 A HN 0.551 nan 8.150 nan 0.000 0.465 58 I N -0.809 119.536 120.570 -0.375 0.000 2.423 58 I HA -0.233 3.936 4.170 -0.001 0.000 0.254 58 I C 2.078 178.094 176.117 -0.169 0.000 1.151 58 I CA 1.161 62.342 61.300 -0.199 0.000 1.421 58 I CB -0.036 37.888 38.000 -0.128 0.000 1.079 58 I HN 0.308 nan 8.210 nan 0.000 0.431 59 R N -0.398 119.955 120.500 -0.245 0.000 2.310 59 R HA 0.163 4.502 4.340 -0.001 0.000 0.202 59 R C 0.028 176.405 176.300 0.128 0.000 0.933 59 R CA -0.032 56.028 56.100 -0.065 0.000 1.054 59 R CB 0.037 30.312 30.300 -0.043 0.000 0.985 59 R HN 0.245 nan 8.270 nan 0.000 0.489 60 F N -0.645 119.248 119.950 -0.095 0.000 2.403 60 F HA 0.374 4.900 4.527 -0.001 0.000 0.326 60 F C 1.612 177.371 175.800 -0.068 0.000 1.081 60 F CA -1.383 56.555 58.000 -0.103 0.000 1.041 60 F CB 1.068 39.983 39.000 -0.142 0.000 1.234 60 F HN -0.031 nan 8.300 nan 0.000 0.503 61 G N 0.020 108.898 108.800 0.131 0.000 2.735 61 G HA2 0.052 4.012 3.960 -0.001 0.000 0.192 61 G HA3 0.052 4.012 3.960 -0.001 0.000 0.192 61 G C -0.180 174.758 174.900 0.063 0.000 1.547 61 G CA -0.478 44.657 45.100 0.058 0.000 1.080 61 G HN 0.506 nan 8.290 nan 0.000 0.569 62 S N 0.558 116.268 115.700 0.017 0.000 3.149 62 S HA 0.268 4.737 4.470 -0.001 0.000 0.228 62 S C 0.634 175.225 174.600 -0.014 0.000 1.393 62 S CA -0.179 58.030 58.200 0.016 0.000 1.224 62 S CB 0.016 63.219 63.200 0.006 0.000 1.112 62 S HN 0.832 nan 8.310 nan 0.000 0.502 63 V N -2.339 117.550 119.914 -0.041 0.000 2.991 63 V HA 0.350 4.469 4.120 -0.001 0.000 0.355 63 V C 0.877 176.889 176.094 -0.136 0.000 1.384 63 V CA -0.357 61.858 62.300 -0.141 0.000 1.171 63 V CB -0.033 31.622 31.823 -0.281 0.000 1.190 63 V HN 0.308 nan 8.190 nan 0.000 0.540 64 S N -0.014 115.720 115.700 0.058 0.000 2.522 64 S HA -0.010 4.459 4.470 -0.001 0.000 0.227 64 S C 1.189 175.809 174.600 0.034 0.000 0.986 64 S CA 0.747 59.047 58.200 0.166 0.000 0.929 64 S CB -0.330 62.989 63.200 0.198 0.000 0.769 64 S HN 0.836 nan 8.310 nan 0.000 0.529 65 C N 2.892 122.186 119.300 -0.010 0.000 2.419 65 C HA 0.071 4.530 4.460 -0.001 0.000 0.398 65 C C 1.374 176.327 174.990 -0.062 0.000 1.498 65 C CA -0.037 58.963 59.018 -0.030 0.000 1.494 65 C CB -2.208 25.523 27.740 -0.014 0.000 2.485 65 C HN 0.701 nan 8.230 nan 0.000 0.608 66 L N 4.175 125.321 121.223 -0.129 0.000 3.976 66 L HA -0.242 4.097 4.340 -0.001 0.000 0.418 66 L C -0.147 176.583 176.870 -0.234 0.000 1.177 66 L CA 0.603 55.361 54.840 -0.138 0.000 0.968 66 L CB -1.765 40.306 42.059 0.020 0.000 1.933 66 L HN 0.890 nan 8.230 nan 0.000 0.976 67 Y N 0.206 120.227 120.300 -0.465 0.000 2.335 67 Y HA 0.583 5.132 4.550 -0.002 0.000 0.339 67 Y C -0.228 175.286 175.900 -0.643 0.000 0.987 67 Y CA -0.511 57.403 58.100 -0.310 0.000 1.140 67 Y CB 0.703 39.168 38.460 0.008 0.000 1.173 67 Y HN 0.021 nan 8.280 nan 0.000 0.486 68 Y N 3.352 123.302 120.300 -0.582 0.000 2.504 68 Y HA 0.302 4.851 4.550 -0.002 0.000 0.344 68 Y C -0.410 175.177 175.900 -0.521 0.000 1.023 68 Y CA -1.495 56.402 58.100 -0.338 0.000 1.020 68 Y CB 1.303 39.676 38.460 -0.145 0.000 1.282 68 Y HN 0.527 nan 8.280 nan 0.000 0.454 69 D N 2.243 122.626 120.400 -0.029 0.000 2.339 69 D HA 0.107 4.746 4.640 -0.001 0.000 0.245 69 D C -0.043 176.301 176.300 0.074 0.000 1.115 69 D CA 0.337 54.358 54.000 0.036 0.000 0.917 69 D CB 0.693 41.579 40.800 0.144 0.000 1.192 69 D HN 0.680 nan 8.370 nan 0.000 0.428 70 N N 0.566 119.327 118.700 0.102 0.000 2.882 70 N HA -0.176 4.563 4.740 -0.001 0.000 0.249 70 N C 0.881 176.490 175.510 0.165 0.000 1.079 70 N CA 0.474 53.627 53.050 0.171 0.000 0.800 70 N CB -0.786 37.803 38.487 0.171 0.000 1.124 70 N HN 0.490 nan 8.380 nan 0.000 0.557 71 R N -0.576 119.931 120.500 0.011 0.000 2.062 71 R HA 0.028 4.368 4.340 -0.001 0.000 0.226 71 R C 0.166 176.390 176.300 -0.127 0.000 1.125 71 R CA 0.829 56.848 56.100 -0.135 0.000 0.966 71 R CB -0.077 30.064 30.300 -0.265 0.000 0.861 71 R HN 0.168 nan 8.270 nan 0.000 0.433 72 Y N 0.028 120.358 120.300 0.048 0.000 2.526 72 Y HA -0.096 4.454 4.550 -0.001 0.000 0.330 72 Y C 0.421 176.481 175.900 0.267 0.000 1.156 72 Y CA -0.247 57.904 58.100 0.084 0.000 1.419 72 Y CB 0.164 38.661 38.460 0.062 0.000 1.250 72 Y HN 0.009 nan 8.280 nan 0.000 0.540 73 W N 0.472 121.825 121.300 0.090 0.000 2.767 73 W HA 0.473 5.132 4.660 -0.001 0.000 0.375 73 W C -0.337 176.094 176.519 -0.146 0.000 1.461 73 W CA -1.387 55.919 57.345 -0.065 0.000 1.415 73 W CB 0.266 29.671 29.460 -0.091 0.000 1.581 73 W HN 0.138 nan 8.180 nan 0.000 0.672 74 T N 2.312 116.760 114.554 -0.178 0.000 2.806 74 T HA 0.311 4.660 4.350 -0.001 0.000 0.290 74 T C 0.058 174.614 174.700 -0.241 0.000 0.966 74 T CA -0.567 61.294 62.100 -0.398 0.000 1.060 74 T CB 0.557 68.879 68.868 -0.909 0.000 0.927 74 T HN 0.221 nan 8.240 nan 0.000 0.485 75 M N 4.255 123.852 119.600 -0.006 0.000 2.219 75 M HA 0.157 4.636 4.480 -0.001 0.000 0.353 75 M C -0.353 176.174 176.300 0.378 0.000 1.304 75 M CA -0.374 55.031 55.300 0.177 0.000 1.115 75 M CB 0.473 33.144 32.600 0.118 0.000 1.664 75 M HN 0.697 nan 8.290 nan 0.000 0.459 76 W N 8.793 130.285 121.300 0.319 0.000 2.437 76 W HA 0.175 4.834 4.660 -0.002 0.000 0.312 76 W C -0.080 176.539 176.519 0.166 0.000 1.242 76 W CA -0.182 57.345 57.345 0.304 0.000 1.340 76 W CB 0.421 30.017 29.460 0.227 0.000 1.327 76 W HN 0.905 nan 8.180 nan 0.000 0.476 77 K N 1.878 122.047 120.400 -0.385 0.000 1.751 77 K HA -0.305 4.015 4.320 -0.001 0.000 0.134 77 K C -0.359 176.191 176.600 -0.084 0.000 1.167 77 K CA 1.456 57.544 56.287 -0.331 0.000 0.330 77 K CB -1.367 30.855 32.500 -0.463 0.000 0.663 77 K HN 0.531 nan 8.250 nan 0.000 0.817 78 L N 1.062 122.259 121.223 -0.043 0.000 2.327 78 L HA 0.474 4.813 4.340 -0.001 0.000 0.258 78 L C -2.434 174.396 176.870 -0.067 0.000 1.024 78 L CA -2.345 52.493 54.840 -0.004 0.000 0.825 78 L CB 1.866 43.953 42.059 0.047 0.000 1.386 78 L HN 0.339 nan 8.230 nan 0.000 0.417 79 P HA 0.048 nan 4.420 nan 0.000 0.265 79 P C -0.610 176.336 177.300 -0.590 0.000 1.187 79 P CA 0.329 63.184 63.100 -0.407 0.000 0.766 79 P CB 0.296 31.609 31.700 -0.646 0.000 0.820 80 M N 2.677 122.094 119.600 -0.306 0.000 3.586 80 M HA 0.198 4.677 4.480 -0.001 0.000 0.225 80 M C -0.460 175.789 176.300 -0.086 0.000 1.428 80 M CA -0.212 55.009 55.300 -0.132 0.000 1.613 80 M CB -0.850 31.744 32.600 -0.010 0.000 1.063 80 M HN 0.176 nan 8.290 nan 0.000 0.593 81 F N 1.069 121.077 119.950 0.097 0.000 2.608 81 F HA 0.268 4.794 4.527 -0.002 0.000 0.380 81 F C 1.574 177.414 175.800 0.067 0.000 1.083 81 F CA 1.075 59.126 58.000 0.084 0.000 1.266 81 F CB -0.044 38.994 39.000 0.064 0.000 1.076 81 F HN 0.771 nan 8.300 nan 0.000 0.574 82 G N 1.114 110.059 108.800 0.241 0.000 2.176 82 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.253 82 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.253 82 G C 0.218 175.179 174.900 0.102 0.000 0.979 82 G CA -0.267 44.921 45.100 0.147 0.000 0.641 82 G HN 0.937 nan 8.290 nan 0.000 0.530 83 C N 1.589 120.947 119.300 0.097 0.000 2.627 83 C HA 0.677 5.136 4.460 -0.001 0.000 0.404 83 C C 1.576 176.599 174.990 0.056 0.000 1.340 83 C CA 0.155 59.215 59.018 0.069 0.000 1.758 83 C CB -0.534 27.243 27.740 0.062 0.000 2.501 83 C HN 0.491 nan 8.230 nan 0.000 0.588 84 R N 2.563 123.089 120.500 0.043 0.000 2.600 84 R HA 0.260 4.599 4.340 -0.001 0.000 0.392 84 R C -0.859 175.456 176.300 0.025 0.000 1.032 84 R CA -0.223 55.893 56.100 0.026 0.000 1.139 84 R CB 0.206 30.517 30.300 0.018 0.000 1.400 84 R HN 0.671 nan 8.270 nan 0.000 0.566 85 D N 1.039 121.459 120.400 0.034 0.000 2.505 85 D HA 0.182 4.821 4.640 -0.001 0.000 0.250 85 D C -1.723 174.601 176.300 0.040 0.000 1.164 85 D CA -2.470 51.549 54.000 0.033 0.000 0.870 85 D CB 2.028 42.848 40.800 0.033 0.000 1.160 85 D HN -0.164 nan 8.370 nan 0.000 0.549 86 P HA -0.143 nan 4.420 nan 0.000 0.218 86 P C 1.588 178.916 177.300 0.046 0.000 1.149 86 P CA 0.745 63.874 63.100 0.049 0.000 0.817 86 P CB 0.256 31.986 31.700 0.049 0.000 0.785 87 M N -0.298 119.325 119.600 0.038 0.000 2.213 87 M HA -0.112 4.367 4.480 -0.001 0.000 0.263 87 M C 2.222 178.545 176.300 0.038 0.000 1.062 87 M CA 1.538 56.858 55.300 0.034 0.000 1.105 87 M CB -1.634 30.983 32.600 0.028 0.000 1.385 87 M HN 0.099 nan 8.290 nan 0.000 0.417 88 Q N -0.478 119.348 119.800 0.043 0.000 2.084 88 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 88 Q C 2.218 178.253 176.000 0.058 0.000 0.978 88 Q CA 1.375 57.208 55.803 0.051 0.000 0.844 88 Q CB -0.190 28.580 28.738 0.053 0.000 0.898 88 Q HN 0.349 nan 8.270 nan 0.000 0.426 89 V N 1.194 121.141 119.914 0.055 0.000 2.295 89 V HA -0.257 3.862 4.120 -0.001 0.000 0.246 89 V C 2.198 178.317 176.094 0.042 0.000 1.049 89 V CA 1.532 63.865 62.300 0.054 0.000 1.024 89 V CB -0.568 31.289 31.823 0.057 0.000 0.648 89 V HN 0.340 nan 8.190 nan 0.000 0.447 90 L N -0.598 120.648 121.223 0.040 0.000 2.046 90 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 90 L C 2.808 179.687 176.870 0.014 0.000 1.077 90 L CA 1.608 56.464 54.840 0.027 0.000 0.747 90 L CB -0.648 41.429 42.059 0.031 0.000 0.896 90 L HN 0.228 nan 8.230 nan 0.000 0.432 91 R N -0.223 120.292 120.500 0.026 0.000 2.105 91 R HA -0.148 4.191 4.340 -0.001 0.000 0.239 91 R C 2.214 178.533 176.300 0.032 0.000 1.135 91 R CA 1.068 57.185 56.100 0.028 0.000 0.967 91 R CB -0.179 30.146 30.300 0.042 0.000 0.861 91 R HN 0.339 nan 8.270 nan 0.000 0.442 92 E N 0.671 120.904 120.200 0.054 0.000 2.152 92 E HA -0.108 4.241 4.350 -0.001 0.000 0.192 92 E C 2.039 178.577 176.600 -0.102 0.000 0.983 92 E CA 0.801 57.250 56.400 0.082 0.000 0.818 92 E CB -0.100 29.712 29.700 0.185 0.000 0.758 92 E HN 0.381 nan 8.360 nan 0.000 0.467 93 I N 0.534 121.048 120.570 -0.094 0.000 2.163 93 I HA -0.269 3.900 4.170 -0.001 0.000 0.243 93 I C 2.377 178.382 176.117 -0.186 0.000 1.085 93 I CA 0.866 62.073 61.300 -0.155 0.000 1.347 93 I CB -0.391 37.564 38.000 -0.075 0.000 1.044 93 I HN -0.059 nan 8.210 nan 0.000 0.408 94 V N 1.084 120.930 119.914 -0.114 0.000 2.287 94 V HA -0.317 3.802 4.120 -0.001 0.000 0.248 94 V C 2.724 178.728 176.094 -0.150 0.000 1.053 94 V CA 2.094 64.330 62.300 -0.107 0.000 1.027 94 V CB -1.080 30.712 31.823 -0.052 0.000 0.646 94 V HN 0.515 nan 8.190 nan 0.000 0.447 95 A N -1.069 121.673 122.820 -0.130 0.000 1.902 95 A HA -0.281 4.039 4.320 -0.001 0.000 0.217 95 A C 2.433 179.764 177.584 -0.422 0.000 1.181 95 A CA 2.055 54.035 52.037 -0.095 0.000 0.623 95 A CB -1.173 17.924 19.000 0.161 0.000 0.818 95 A HN 0.619 nan 8.150 nan 0.000 0.443 96 C N -0.026 118.708 119.300 -0.943 0.000 2.432 96 C HA -0.109 4.350 4.460 -0.001 0.000 0.277 96 C C 3.219 177.760 174.990 -0.748 0.000 1.249 96 C CA 2.354 60.373 59.018 -1.665 0.000 1.725 96 C CB -1.439 25.279 27.740 -1.704 0.000 2.028 96 C HN 0.740 nan 8.230 nan 0.000 0.477 97 T N -1.022 113.259 114.554 -0.456 0.000 2.867 97 T HA -0.203 4.146 4.350 -0.001 0.000 0.268 97 T C 1.906 176.479 174.700 -0.212 0.000 1.057 97 T CA 1.799 63.742 62.100 -0.261 0.000 1.136 97 T CB -0.555 68.201 68.868 -0.186 0.000 0.874 97 T HN 0.746 nan 8.240 nan 0.000 0.466 98 K N 1.481 121.753 120.400 -0.213 0.000 2.057 98 K HA 0.077 4.396 4.320 -0.001 0.000 0.207 98 K C 2.571 179.051 176.600 -0.200 0.000 1.049 98 K CA 1.133 57.323 56.287 -0.162 0.000 0.931 98 K CB -0.555 31.876 32.500 -0.115 0.000 0.714 98 K HN 0.410 nan 8.250 nan 0.000 0.440 99 A N 0.157 122.820 122.820 -0.262 0.000 1.968 99 A HA 0.009 4.328 4.320 -0.001 0.000 0.217 99 A C 0.499 177.643 177.584 -0.734 0.000 1.169 99 A CA 0.794 52.592 52.037 -0.400 0.000 0.638 99 A CB -0.052 18.817 19.000 -0.218 0.000 0.812 99 A HN 0.291 nan 8.150 nan 0.000 0.446 100 F N -0.514 119.288 119.950 -0.247 0.000 2.660 100 F HA 0.314 4.840 4.527 -0.001 0.000 0.352 100 F C -1.806 173.884 175.800 -0.183 0.000 1.257 100 F CA -1.697 56.177 58.000 -0.211 0.000 1.200 100 F CB 1.736 40.539 39.000 -0.328 0.000 1.473 100 F HN 0.071 nan 8.300 nan 0.000 0.561 101 P HA -0.062 nan 4.420 nan 0.000 0.229 101 P C 0.369 177.632 177.300 -0.062 0.000 1.160 101 P CA 1.181 64.239 63.100 -0.071 0.000 0.777 101 P CB 0.473 32.124 31.700 -0.082 0.000 0.814 102 D N -0.532 119.854 120.400 -0.024 0.000 2.369 102 D HA 0.206 4.845 4.640 -0.001 0.000 0.211 102 D C 0.841 177.101 176.300 -0.066 0.000 1.077 102 D CA 0.042 54.016 54.000 -0.044 0.000 0.842 102 D CB 0.438 41.236 40.800 -0.003 0.000 0.947 102 D HN 0.123 nan 8.370 nan 0.000 0.509 103 A N 0.237 123.038 122.820 -0.032 0.000 2.293 103 A HA 0.433 4.752 4.320 -0.001 0.000 0.302 103 A C -0.683 176.785 177.584 -0.194 0.000 1.119 103 A CA -0.477 51.535 52.037 -0.041 0.000 0.823 103 A CB 0.406 19.457 19.000 0.085 0.000 1.097 103 A HN -0.027 nan 8.150 nan 0.000 0.491 104 Y N 0.502 120.660 120.300 -0.236 0.000 2.442 104 Y HA 0.372 4.922 4.550 -0.001 0.000 0.330 104 Y C 0.323 176.118 175.900 -0.174 0.000 1.129 104 Y CA 0.571 58.492 58.100 -0.299 0.000 1.365 104 Y CB 0.722 38.852 38.460 -0.551 0.000 1.233 104 Y HN 0.303 nan 8.280 nan 0.000 0.529 105 V N 4.926 124.907 119.914 0.111 0.000 2.638 105 V HA 0.580 4.699 4.120 -0.001 0.000 0.306 105 V C -0.607 175.600 176.094 0.189 0.000 1.052 105 V CA -1.212 61.195 62.300 0.179 0.000 0.885 105 V CB 1.910 33.740 31.823 0.011 0.000 0.999 105 V HN 0.778 nan 8.190 nan 0.000 0.424 106 R N 3.746 124.377 120.500 0.218 0.000 2.686 106 R HA 0.839 5.179 4.340 -0.001 0.000 0.286 106 R C -1.599 174.618 176.300 -0.139 0.000 0.969 106 R CA -0.890 55.197 56.100 -0.022 0.000 0.898 106 R CB 2.237 32.456 30.300 -0.135 0.000 1.183 106 R HN 0.534 nan 8.270 nan 0.000 0.456 107 L N 3.671 124.676 121.223 -0.363 0.000 2.275 107 L HA 0.458 4.797 4.340 -0.001 0.000 0.288 107 L C -0.533 176.057 176.870 -0.467 0.000 1.046 107 L CA -0.391 54.202 54.840 -0.412 0.000 0.805 107 L CB 1.611 43.347 42.059 -0.538 0.000 1.193 107 L HN 0.663 nan 8.230 nan 0.000 0.426 108 V N 2.386 122.092 119.914 -0.347 0.000 3.113 108 V HA 1.071 5.191 4.120 -0.001 0.000 0.316 108 V C -0.471 175.365 176.094 -0.431 0.000 1.125 108 V CA -0.241 61.810 62.300 -0.416 0.000 1.026 108 V CB 1.418 32.940 31.823 -0.501 0.000 1.080 108 V HN 1.119 nan 8.190 nan 0.000 0.444 109 A N 1.234 123.756 122.820 -0.496 0.000 2.515 109 A HA 0.913 5.232 4.320 -0.001 0.000 0.298 109 A C -1.495 175.765 177.584 -0.541 0.000 1.059 109 A CA -0.443 51.357 52.037 -0.395 0.000 0.698 109 A CB 1.491 20.465 19.000 -0.044 0.000 1.289 109 A HN 0.815 nan 8.150 nan 0.000 0.404 110 F N 1.028 120.958 119.950 -0.032 0.000 2.480 110 F HA 0.481 5.007 4.527 -0.002 0.000 0.329 110 F C 0.233 176.019 175.800 -0.025 0.000 1.091 110 F CA -0.634 57.334 58.000 -0.052 0.000 0.972 110 F CB 1.880 40.892 39.000 0.021 0.000 1.150 110 F HN 0.551 nan 8.300 nan 0.000 0.467 111 D N 2.164 122.624 120.400 0.100 0.000 2.303 111 D HA 0.085 4.724 4.640 -0.001 0.000 0.236 111 D C 0.434 176.833 176.300 0.166 0.000 1.068 111 D CA -0.267 53.814 54.000 0.135 0.000 0.830 111 D CB 0.913 41.691 40.800 -0.036 0.000 1.109 111 D HN 0.641 nan 8.370 nan 0.000 0.496 112 N N 3.259 122.075 118.700 0.193 0.000 2.422 112 N HA -0.122 4.617 4.740 -0.001 0.000 0.181 112 N C 0.736 176.300 175.510 0.091 0.000 1.080 112 N CA 0.498 53.626 53.050 0.131 0.000 0.893 112 N CB 0.264 38.832 38.487 0.134 0.000 0.973 112 N HN 0.370 nan 8.380 nan 0.000 0.456 113 Q N 1.140 121.003 119.800 0.105 0.000 2.165 113 Q HA 0.124 4.463 4.340 -0.001 0.000 0.197 113 Q C 1.460 177.497 176.000 0.061 0.000 0.952 113 Q CA 0.938 56.788 55.803 0.078 0.000 0.848 113 Q CB -0.056 28.736 28.738 0.091 0.000 0.931 113 Q HN 0.493 nan 8.270 nan 0.000 0.470 114 K N 0.887 121.325 120.400 0.064 0.000 2.296 114 K HA -0.035 4.284 4.320 -0.001 0.000 0.200 114 K C 0.273 176.891 176.600 0.031 0.000 1.048 114 K CA 0.031 56.342 56.287 0.040 0.000 0.966 114 K CB 0.138 32.654 32.500 0.027 0.000 0.754 114 K HN 0.172 nan 8.250 nan 0.000 0.466 115 Q N 0.942 120.768 119.800 0.042 0.000 2.453 115 Q HA -0.191 4.148 4.340 -0.001 0.000 0.350 115 Q C -1.640 174.379 176.000 0.032 0.000 1.447 115 Q CA 0.078 55.900 55.803 0.032 0.000 0.968 115 Q CB -0.913 27.832 28.738 0.012 0.000 1.175 115 Q HN 0.122 nan 8.270 nan 0.000 0.354 116 V N 1.294 121.244 119.914 0.059 0.000 3.147 116 V HA 0.307 4.426 4.120 -0.001 0.000 0.299 116 V C -1.004 175.168 176.094 0.131 0.000 1.302 116 V CA -0.475 61.865 62.300 0.068 0.000 1.015 116 V CB 2.156 33.983 31.823 0.007 0.000 1.086 116 V HN 0.513 nan 8.190 nan 0.000 0.437 117 Q N 3.025 122.931 119.800 0.177 0.000 2.311 117 Q HA 0.264 4.603 4.340 -0.001 0.000 0.272 117 Q C 0.145 176.040 176.000 -0.176 0.000 1.012 117 Q CA 0.574 56.386 55.803 0.015 0.000 0.891 117 Q CB 0.958 29.674 28.738 -0.036 0.000 1.201 117 Q HN 0.788 nan 8.270 nan 0.000 0.391 118 I N 3.858 124.217 120.570 -0.351 0.000 4.227 118 I HA 0.135 4.305 4.170 -0.001 0.000 0.334 118 I C -0.858 175.000 176.117 -0.431 0.000 1.341 118 I CA -0.113 60.893 61.300 -0.490 0.000 1.123 118 I CB 0.645 38.090 38.000 -0.925 0.000 1.097 118 I HN 0.787 nan 8.210 nan 0.000 0.399 119 M N -0.874 118.530 119.600 -0.327 0.000 2.682 119 M HA 0.819 5.299 4.480 -0.001 0.000 0.272 119 M C -0.779 175.421 176.300 -0.168 0.000 1.232 119 M CA -0.525 54.682 55.300 -0.156 0.000 0.849 119 M CB 1.450 34.063 32.600 0.023 0.000 1.695 119 M HN -0.181 nan 8.290 nan 0.000 0.481 120 G N 1.137 109.888 108.800 -0.083 0.000 2.633 120 G HA2 0.672 4.631 3.960 -0.001 0.000 0.299 120 G HA3 0.672 4.631 3.960 -0.001 0.000 0.299 120 G C -2.028 172.876 174.900 0.005 0.000 1.501 120 G CA -0.590 44.409 45.100 -0.168 0.000 0.887 120 G HN 1.724 nan 8.290 nan 0.000 0.561 121 F N -0.213 119.713 119.950 -0.040 0.000 2.719 121 F HA 0.758 5.284 4.527 -0.002 0.000 0.309 121 F C -1.355 174.470 175.800 0.041 0.000 1.138 121 F CA -1.606 56.414 58.000 0.034 0.000 0.943 121 F CB 1.238 40.371 39.000 0.221 0.000 1.304 121 F HN 0.541 nan 8.300 nan 0.000 0.445 122 L N 2.525 123.893 121.223 0.242 0.000 2.410 122 L HA 0.448 4.787 4.340 -0.001 0.000 0.273 122 L C 0.721 177.712 176.870 0.203 0.000 1.152 122 L CA 0.192 55.103 54.840 0.119 0.000 0.855 122 L CB 1.542 43.635 42.059 0.057 0.000 1.129 122 L HN 0.784 nan 8.230 nan 0.000 0.463 123 V N 0.895 120.856 119.914 0.078 0.000 3.645 123 V HA 0.341 4.461 4.120 -0.001 0.000 0.275 123 V C 0.223 176.332 176.094 0.025 0.000 1.356 123 V CA 0.009 62.366 62.300 0.094 0.000 1.051 123 V CB -0.281 31.566 31.823 0.039 0.000 0.828 123 V HN 0.829 nan 8.190 nan 0.000 0.441 124 Q N 1.135 120.926 119.800 -0.016 0.000 2.284 124 Q HA 0.592 4.932 4.340 -0.001 0.000 0.269 124 Q C -1.459 174.445 176.000 -0.159 0.000 1.026 124 Q CA -0.662 55.095 55.803 -0.077 0.000 0.831 124 Q CB 2.473 31.150 28.738 -0.101 0.000 1.322 124 Q HN 0.603 nan 8.270 nan 0.000 0.419 125 R N 3.502 123.880 120.500 -0.204 0.000 2.599 125 R HA 0.558 4.897 4.340 -0.001 0.000 0.295 125 R C -2.274 173.810 176.300 -0.360 0.000 0.963 125 R CA -1.781 54.087 56.100 -0.386 0.000 0.883 125 R CB 1.328 31.528 30.300 -0.166 0.000 1.171 125 R HN 0.495 nan 8.270 nan 0.000 0.450 126 P HA 0.000 nan 4.420 nan 0.000 0.216 126 P CA 0.000 62.894 63.100 -0.344 0.000 0.800 126 P CB 0.000 31.490 31.700 -0.350 0.000 0.726