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 2e0q_1_A DATA FIRST_RESID 37 DATA SEQUENCE VIHLDSKNFD SFLASHEIAV VDFWAEWCAP CLILAPIIEE LAEDYPQVGF DATA SEQUENCE GKLNSDENPD IAARYGVMSL PTVIFFKDGE PVDEIIGAVP REEIEIRIKN DATA SEQUENCE LLGE 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 37 V HA 0.000 nan 4.120 nan 0.000 0.244 37 V C 0.000 176.071 176.094 -0.038 0.000 1.182 37 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 37 V CB 0.000 31.770 31.823 -0.089 0.000 1.184 38 I N 3.934 124.467 120.570 -0.062 0.000 2.441 38 I HA 0.258 4.477 4.170 0.083 0.000 0.287 38 I C 0.760 176.786 176.117 -0.152 0.000 1.049 38 I CA 0.036 61.280 61.300 -0.094 0.000 1.381 38 I CB 0.617 38.536 38.000 -0.134 0.000 1.409 38 I HN 0.713 nan 8.210 nan 0.000 0.523 39 H N 7.275 126.270 119.070 -0.125 0.000 2.899 39 H HA 0.303 4.899 4.556 0.066 0.000 0.303 39 H C -1.045 174.212 175.328 -0.118 0.000 1.042 39 H CA -0.054 55.943 56.048 -0.085 0.000 1.479 39 H CB 0.679 30.429 29.762 -0.020 0.000 1.493 39 H HN 0.436 nan 8.280 nan 0.000 0.534 40 L N 5.311 126.291 121.223 -0.405 0.000 2.334 40 L HA 0.283 4.673 4.340 0.083 0.000 0.275 40 L C -0.042 176.756 176.870 -0.120 0.000 1.036 40 L CA -0.711 53.982 54.840 -0.245 0.000 0.807 40 L CB 1.764 43.618 42.059 -0.341 0.000 1.231 40 L HN 0.757 nan 8.230 nan 0.000 0.438 41 D N -1.281 119.161 120.400 0.070 0.000 2.825 41 D HA 0.152 4.842 4.640 0.083 0.000 0.327 41 D C 0.502 176.895 176.300 0.157 0.000 1.277 41 D CA -0.057 54.003 54.000 0.101 0.000 0.950 41 D CB 0.592 41.460 40.800 0.113 0.000 1.438 41 D HN 0.330 nan 8.370 nan 0.000 0.526 42 S N -0.598 115.160 115.700 0.096 0.000 2.399 42 S HA -0.166 4.353 4.470 0.083 0.000 0.231 42 S C 1.430 176.102 174.600 0.120 0.000 1.022 42 S CA 0.930 59.182 58.200 0.087 0.000 0.983 42 S CB -0.487 62.737 63.200 0.040 0.000 0.803 42 S HN 0.465 nan 8.310 nan 0.000 0.480 43 K N 1.971 122.434 120.400 0.106 0.000 2.103 43 K HA -0.009 4.361 4.320 0.083 0.000 0.204 43 K C 1.460 178.126 176.600 0.110 0.000 1.052 43 K CA 1.380 57.724 56.287 0.094 0.000 0.945 43 K CB -0.232 32.312 32.500 0.074 0.000 0.722 43 K HN 0.660 nan 8.250 nan 0.000 0.443 44 N N -0.445 118.332 118.700 0.129 0.000 2.205 44 N HA -0.043 4.747 4.740 0.083 0.000 0.201 44 N C 1.108 176.709 175.510 0.152 0.000 1.128 44 N CA -0.109 53.013 53.050 0.120 0.000 0.867 44 N CB -0.344 38.197 38.487 0.091 0.000 0.996 44 N HN -0.015 nan 8.380 nan 0.000 0.503 45 F N 1.732 121.710 119.950 0.046 0.000 2.069 45 F HA -0.130 4.463 4.527 0.110 0.000 0.298 45 F C 1.363 177.213 175.800 0.083 0.000 1.113 45 F CA 1.776 59.805 58.000 0.048 0.000 1.214 45 F CB -0.011 39.017 39.000 0.048 0.000 0.978 45 F HN -0.041 nan 8.300 nan 0.000 0.474 46 D N -0.709 119.848 120.400 0.261 0.000 2.117 46 D HA -0.149 4.541 4.640 0.083 0.000 0.198 46 D C 2.507 178.836 176.300 0.048 0.000 0.982 46 D CA 1.654 55.742 54.000 0.146 0.000 0.828 46 D CB -0.576 40.310 40.800 0.143 0.000 0.967 46 D HN 0.337 nan 8.370 nan 0.000 0.464 47 S N -0.137 115.600 115.700 0.062 0.000 2.402 47 S HA -0.174 4.346 4.470 0.083 0.000 0.229 47 S C 1.998 176.598 174.600 -0.001 0.000 1.021 47 S CA 0.356 58.571 58.200 0.025 0.000 0.974 47 S CB -0.790 62.435 63.200 0.042 0.000 0.800 47 S HN 0.304 nan 8.310 nan 0.000 0.484 48 F N 2.730 122.605 119.950 -0.125 0.000 2.102 48 F HA 0.055 4.598 4.527 0.027 0.000 0.298 48 F C 1.906 177.581 175.800 -0.209 0.000 1.105 48 F CA 1.233 59.125 58.000 -0.180 0.000 1.239 48 F CB -0.495 38.321 39.000 -0.306 0.000 0.991 48 F HN 0.137 nan 8.300 nan 0.000 0.474 49 L N 0.036 120.996 121.223 -0.439 0.000 2.131 49 L HA -0.168 4.222 4.340 0.083 0.000 0.210 49 L C 2.569 179.233 176.870 -0.343 0.000 1.092 49 L CA 1.110 55.633 54.840 -0.528 0.000 0.759 49 L CB -1.036 40.826 42.059 -0.329 0.000 0.903 49 L HN 0.305 nan 8.230 nan 0.000 0.435 50 A N -0.608 122.080 122.820 -0.221 0.000 2.208 50 A HA -0.056 4.313 4.320 0.083 0.000 0.209 50 A C 2.362 179.835 177.584 -0.185 0.000 1.161 50 A CA 0.971 52.919 52.037 -0.148 0.000 0.782 50 A CB -0.299 18.653 19.000 -0.081 0.000 0.816 50 A HN 0.481 nan 8.150 nan 0.000 0.477 51 S N -0.730 114.814 115.700 -0.260 0.000 2.436 51 S HA 0.031 4.551 4.470 0.083 0.000 0.228 51 S C 0.496 174.781 174.600 -0.525 0.000 1.014 51 S CA 0.542 58.556 58.200 -0.311 0.000 0.950 51 S CB -0.315 62.747 63.200 -0.229 0.000 0.784 51 S HN 0.623 nan 8.310 nan 0.000 0.504 52 H N -0.453 118.469 119.070 -0.247 0.000 2.961 52 H HA 0.481 5.089 4.556 0.087 0.000 0.371 52 H C 0.354 175.584 175.328 -0.164 0.000 1.190 52 H CA -0.752 55.193 56.048 -0.172 0.000 1.138 52 H CB 1.147 30.809 29.762 -0.166 0.000 1.816 52 H HN -0.052 nan 8.280 nan 0.000 0.551 53 E N 0.684 120.896 120.200 0.021 0.000 2.077 53 E HA -0.073 4.327 4.350 0.083 0.000 0.193 53 E C 0.068 176.667 176.600 -0.001 0.000 0.989 53 E CA 1.064 57.465 56.400 0.000 0.000 0.800 53 E CB 0.263 29.971 29.700 0.013 0.000 0.746 53 E HN 0.280 nan 8.360 nan 0.000 0.452 54 I N 0.562 121.130 120.570 -0.003 0.000 2.359 54 I HA 0.372 4.592 4.170 0.083 0.000 0.294 54 I C -0.017 176.020 176.117 -0.134 0.000 0.987 54 I CA -0.477 60.807 61.300 -0.027 0.000 1.225 54 I CB 1.122 39.110 38.000 -0.020 0.000 1.366 54 I HN -0.151 nan 8.210 nan 0.000 0.466 55 A N 6.155 128.904 122.820 -0.118 0.000 2.454 55 A HA 0.869 5.239 4.320 0.083 0.000 0.302 55 A C -1.239 176.271 177.584 -0.123 0.000 1.079 55 A CA -0.529 51.364 52.037 -0.241 0.000 0.731 55 A CB 1.993 20.740 19.000 -0.421 0.000 1.299 55 A HN 0.367 nan 8.150 nan 0.000 0.413 56 V N 1.469 121.220 119.914 -0.271 0.000 2.525 56 V HA 0.507 4.676 4.120 0.083 0.000 0.299 56 V C -0.797 175.185 176.094 -0.186 0.000 1.034 56 V CA -0.506 61.566 62.300 -0.380 0.000 0.863 56 V CB 1.540 32.925 31.823 -0.730 0.000 0.999 56 V HN 0.688 nan 8.190 nan 0.000 0.423 57 V N 3.362 123.213 119.914 -0.104 0.000 2.409 57 V HA 0.439 4.609 4.120 0.083 0.000 0.291 57 V C -0.612 175.423 176.094 -0.099 0.000 1.020 57 V CA -0.487 61.728 62.300 -0.141 0.000 0.848 57 V CB 1.954 33.706 31.823 -0.117 0.000 0.990 57 V HN 0.928 nan 8.190 nan 0.000 0.430 58 D N 4.355 124.670 120.400 -0.142 0.000 2.396 58 D HA 0.336 5.026 4.640 0.083 0.000 0.225 58 D C -0.686 175.620 176.300 0.011 0.000 1.121 58 D CA -0.266 53.727 54.000 -0.011 0.000 0.853 58 D CB 0.540 41.316 40.800 -0.040 0.000 1.043 58 D HN 0.266 nan 8.370 nan 0.000 0.500 59 F N 5.055 125.071 119.950 0.110 0.000 2.424 59 F HA 0.386 4.977 4.527 0.107 0.000 0.356 59 F C 0.349 176.238 175.800 0.148 0.000 1.110 59 F CA -0.404 57.667 58.000 0.118 0.000 1.161 59 F CB 0.586 39.627 39.000 0.069 0.000 1.115 59 F HN 0.303 nan 8.300 nan 0.000 0.507 60 W N 2.590 123.888 121.300 -0.002 0.000 3.042 60 W HA 0.870 5.585 4.660 0.091 0.000 0.342 60 W C -2.045 174.348 176.519 -0.210 0.000 1.240 60 W CA -1.796 55.474 57.345 -0.125 0.000 1.166 60 W CB 1.218 30.596 29.460 -0.137 0.000 1.469 60 W HN 0.683 nan 8.180 nan 0.000 0.579 61 A N 0.718 123.196 122.820 -0.570 0.000 2.606 61 A HA 0.465 4.835 4.320 0.083 0.000 0.293 61 A C 0.130 177.337 177.584 -0.629 0.000 1.082 61 A CA -0.136 51.293 52.037 -1.013 0.000 0.685 61 A CB 1.932 20.262 19.000 -1.117 0.000 1.284 61 A HN 0.699 nan 8.150 nan 0.000 0.408 62 E N 0.521 120.444 120.200 -0.462 0.000 2.204 62 E HA -0.094 4.306 4.350 0.083 0.000 0.194 62 E C 1.363 177.958 176.600 -0.008 0.000 0.989 62 E CA 2.184 58.584 56.400 0.000 0.000 0.824 62 E CB -0.040 29.713 29.700 0.089 0.000 0.756 62 E HN 0.741 nan 8.360 nan 0.000 0.477 63 W N -0.983 120.350 121.300 0.056 0.000 3.180 63 W HA 0.216 4.931 4.660 0.092 0.000 0.254 63 W C 0.029 176.585 176.519 0.061 0.000 1.318 63 W CA -0.353 57.020 57.345 0.047 0.000 1.608 63 W CB -1.093 28.377 29.460 0.017 0.000 1.124 63 W HN 0.079 nan 8.180 nan 0.000 0.694 64 C N 2.913 122.048 119.300 -0.275 0.000 2.225 64 C HA 0.677 5.186 4.460 0.083 0.000 0.328 64 C C 1.921 176.899 174.990 -0.020 0.000 1.187 64 C CA 0.288 59.181 59.018 -0.208 0.000 1.665 64 C CB -0.055 27.297 27.740 -0.646 0.000 2.253 64 C HN 0.391 nan 8.230 nan 0.000 0.497 65 A N 7.819 130.682 122.820 0.073 0.000 1.877 65 A HA 0.041 4.410 4.320 0.083 0.000 0.216 65 A C 0.112 177.718 177.584 0.038 0.000 1.186 65 A CA 1.707 53.781 52.037 0.061 0.000 0.620 65 A CB -1.393 17.652 19.000 0.077 0.000 0.822 65 A HN 0.766 nan 8.150 nan 0.000 0.443 66 P HA -0.111 nan 4.420 nan 0.000 0.218 66 P C 1.397 178.709 177.300 0.021 0.000 1.149 66 P CA 1.280 64.400 63.100 0.033 0.000 0.817 66 P CB -0.449 31.279 31.700 0.045 0.000 0.785 67 C N -0.525 118.783 119.300 0.014 0.000 2.425 67 C HA -0.041 4.468 4.460 0.083 0.000 0.277 67 C C 2.944 177.929 174.990 -0.008 0.000 1.280 67 C CA 0.517 59.550 59.018 0.025 0.000 1.744 67 C CB -1.806 25.971 27.740 0.062 0.000 1.989 67 C HN 0.180 nan 8.230 nan 0.000 0.491 68 L N 0.214 121.434 121.223 -0.005 0.000 2.240 68 L HA -0.034 4.356 4.340 0.083 0.000 0.211 68 L C 2.352 179.197 176.870 -0.042 0.000 1.106 68 L CA 1.092 55.909 54.840 -0.038 0.000 0.793 68 L CB -0.537 41.519 42.059 -0.006 0.000 0.927 68 L HN 0.364 nan 8.230 nan 0.000 0.446 69 I N -0.114 120.446 120.570 -0.018 0.000 2.226 69 I HA -0.300 3.920 4.170 0.083 0.000 0.245 69 I C 2.456 178.556 176.117 -0.028 0.000 1.100 69 I CA 1.153 62.443 61.300 -0.016 0.000 1.374 69 I CB -0.140 37.861 38.000 0.002 0.000 1.057 69 I HN 0.243 nan 8.210 nan 0.000 0.413 70 L N 1.048 122.254 121.223 -0.028 0.000 2.217 70 L HA -0.019 4.370 4.340 0.083 0.000 0.211 70 L C 2.513 179.338 176.870 -0.075 0.000 1.107 70 L CA 1.647 56.468 54.840 -0.032 0.000 0.783 70 L CB -0.717 41.336 42.059 -0.010 0.000 0.919 70 L HN 0.151 nan 8.230 nan 0.000 0.442 71 A N 1.077 123.824 122.820 -0.123 0.000 1.859 71 A HA -0.151 4.218 4.320 0.083 0.000 0.217 71 A C 0.018 177.509 177.584 -0.154 0.000 1.198 71 A CA 2.165 54.086 52.037 -0.194 0.000 0.629 71 A CB -2.238 16.600 19.000 -0.270 0.000 0.830 71 A HN 0.488 nan 8.150 nan 0.000 0.446 72 P HA -0.120 nan 4.420 nan 0.000 0.218 72 P C 1.517 178.764 177.300 -0.087 0.000 1.149 72 P CA 1.051 64.092 63.100 -0.099 0.000 0.817 72 P CB -0.217 31.439 31.700 -0.073 0.000 0.785 73 I N -0.510 120.020 120.570 -0.068 0.000 2.179 73 I HA -0.207 4.012 4.170 0.083 0.000 0.242 73 I C 2.544 178.621 176.117 -0.067 0.000 1.088 73 I CA 1.257 62.530 61.300 -0.046 0.000 1.357 73 I CB -0.591 37.399 38.000 -0.016 0.000 1.051 73 I HN -0.152 nan 8.210 nan 0.000 0.409 74 I N 0.794 121.316 120.570 -0.080 0.000 2.252 74 I HA -0.246 3.974 4.170 0.083 0.000 0.245 74 I C 2.444 178.421 176.117 -0.233 0.000 1.102 74 I CA 1.720 62.957 61.300 -0.105 0.000 1.385 74 I CB -0.998 36.965 38.000 -0.061 0.000 1.064 74 I HN 0.322 nan 8.210 nan 0.000 0.414 75 E N 0.706 120.787 120.200 -0.198 0.000 2.085 75 E HA -0.231 4.169 4.350 0.083 0.000 0.194 75 E C 2.061 178.528 176.600 -0.221 0.000 0.994 75 E CA 1.330 57.603 56.400 -0.212 0.000 0.801 75 E CB -0.058 29.546 29.700 -0.161 0.000 0.743 75 E HN 0.531 nan 8.360 nan 0.000 0.453 76 E N 0.492 120.592 120.200 -0.167 0.000 2.106 76 E HA -0.143 4.256 4.350 0.083 0.000 0.192 76 E C 2.221 178.729 176.600 -0.153 0.000 0.984 76 E CA 0.573 56.894 56.400 -0.132 0.000 0.806 76 E CB -0.055 29.596 29.700 -0.080 0.000 0.750 76 E HN 0.243 nan 8.360 nan 0.000 0.458 77 L N 0.777 121.889 121.223 -0.185 0.000 2.083 77 L HA -0.194 4.195 4.340 0.083 0.000 0.209 77 L C 2.580 179.162 176.870 -0.481 0.000 1.083 77 L CA 0.983 55.721 54.840 -0.170 0.000 0.752 77 L CB -0.410 41.576 42.059 -0.121 0.000 0.899 77 L HN 0.146 nan 8.230 nan 0.000 0.433 78 A N -0.234 122.024 122.820 -0.938 0.000 1.933 78 A HA -0.224 4.146 4.320 0.083 0.000 0.218 78 A C 2.149 179.532 177.584 -0.336 0.000 1.175 78 A CA 1.660 53.078 52.037 -1.031 0.000 0.628 78 A CB -0.398 18.152 19.000 -0.751 0.000 0.814 78 A HN 0.472 nan 8.150 nan 0.000 0.444 79 E N -0.280 119.779 120.200 -0.236 0.000 2.106 79 E HA -0.166 4.234 4.350 0.083 0.000 0.192 79 E C 1.074 177.607 176.600 -0.110 0.000 0.984 79 E CA 1.136 57.459 56.400 -0.129 0.000 0.806 79 E CB -0.193 29.440 29.700 -0.111 0.000 0.750 79 E HN 0.538 nan 8.360 nan 0.000 0.458 80 D N -0.517 119.810 120.400 -0.122 0.000 2.277 80 D HA -0.064 4.626 4.640 0.083 0.000 0.208 80 D C -0.065 175.998 176.300 -0.394 0.000 0.962 80 D CA 0.909 54.781 54.000 -0.215 0.000 0.865 80 D CB 0.152 40.839 40.800 -0.188 0.000 0.939 80 D HN 0.198 nan 8.370 nan 0.000 0.510 81 Y N 0.143 120.448 120.300 0.007 0.000 2.562 81 Y HA 0.230 4.821 4.550 0.069 0.000 0.363 81 Y C -1.647 174.331 175.900 0.129 0.000 0.991 81 Y CA -1.827 56.340 58.100 0.111 0.000 1.121 81 Y CB 1.481 40.094 38.460 0.255 0.000 1.159 81 Y HN -0.081 nan 8.280 nan 0.000 0.651 82 P HA -0.193 nan 4.420 nan 0.000 0.226 82 P C 1.003 178.389 177.300 0.143 0.000 1.153 82 P CA 1.145 64.315 63.100 0.115 0.000 0.777 82 P CB 0.432 32.172 31.700 0.067 0.000 0.794 83 Q N -0.161 119.736 119.800 0.163 0.000 2.482 83 Q HA 0.057 4.447 4.340 0.083 0.000 0.209 83 Q C 0.159 176.230 176.000 0.119 0.000 0.961 83 Q CA 0.596 56.514 55.803 0.192 0.000 0.945 83 Q CB -0.395 28.439 28.738 0.160 0.000 1.012 83 Q HN 0.090 nan 8.270 nan 0.000 0.515 84 V N 0.789 120.683 119.914 -0.033 0.000 2.628 84 V HA 0.618 4.788 4.120 0.083 0.000 0.306 84 V C 0.299 176.028 176.094 -0.607 0.000 1.045 84 V CA -0.631 61.519 62.300 -0.251 0.000 0.905 84 V CB 1.730 33.478 31.823 -0.126 0.000 0.997 84 V HN 0.293 nan 8.190 nan 0.000 0.436 85 G N 2.804 111.129 108.800 -0.792 0.000 2.370 85 G HA2 0.549 4.558 3.960 0.083 0.000 0.272 85 G HA3 0.549 4.558 3.960 0.083 0.000 0.272 85 G C -1.069 173.716 174.900 -0.191 0.000 1.208 85 G CA -0.029 44.766 45.100 -0.510 0.000 0.856 85 G HN 0.418 nan 8.290 nan 0.000 0.500 86 F N 1.225 121.262 119.950 0.145 0.000 2.482 86 F HA 0.653 5.167 4.527 -0.021 0.000 0.331 86 F C 0.737 176.511 175.800 -0.043 0.000 1.115 86 F CA -0.427 57.619 58.000 0.078 0.000 0.955 86 F CB 2.815 41.797 39.000 -0.031 0.000 1.136 86 F HN 0.679 nan 8.300 nan 0.000 0.452 87 G N 2.302 110.998 108.800 -0.174 0.000 2.619 87 G HA2 0.633 4.642 3.960 0.083 0.000 0.296 87 G HA3 0.633 4.642 3.960 0.083 0.000 0.296 87 G C -1.860 172.809 174.900 -0.385 0.000 1.334 87 G CA -0.954 43.797 45.100 -0.582 0.000 0.934 87 G HN 0.445 nan 8.290 nan 0.000 0.476 88 K N 0.932 121.131 120.400 -0.335 0.000 2.292 88 K HA 0.466 4.835 4.320 0.083 0.000 0.257 88 K C -1.241 175.254 176.600 -0.175 0.000 0.940 88 K CA -0.789 55.385 56.287 -0.188 0.000 0.811 88 K CB 2.318 34.707 32.500 -0.185 0.000 1.120 88 K HN 0.223 nan 8.250 nan 0.000 0.428 89 L N 4.287 125.414 121.223 -0.161 0.000 2.345 89 L HA 0.297 4.686 4.340 0.083 0.000 0.274 89 L C -0.899 175.842 176.870 -0.215 0.000 0.999 89 L CA -0.360 54.316 54.840 -0.273 0.000 0.849 89 L CB 1.105 42.817 42.059 -0.579 0.000 1.220 89 L HN 0.718 nan 8.230 nan 0.000 0.422 90 N N 2.155 120.661 118.700 -0.323 0.000 2.420 90 N HA -0.012 4.778 4.740 0.083 0.000 0.262 90 N C 1.033 176.339 175.510 -0.341 0.000 1.144 90 N CA 0.404 53.035 53.050 -0.698 0.000 0.952 90 N CB 1.304 39.383 38.487 -0.679 0.000 1.081 90 N HN 0.689 nan 8.380 nan 0.000 0.480 91 S N 2.602 118.143 115.700 -0.265 0.000 2.461 91 S HA -0.065 4.455 4.470 0.083 0.000 0.228 91 S C 0.904 175.491 174.600 -0.021 0.000 1.005 91 S CA 0.496 58.676 58.200 -0.034 0.000 0.942 91 S CB 0.175 63.416 63.200 0.068 0.000 0.776 91 S HN 0.514 nan 8.310 nan 0.000 0.514 92 D N 2.130 122.485 120.400 -0.075 0.000 2.117 92 D HA -0.044 4.646 4.640 0.083 0.000 0.198 92 D C 1.940 178.227 176.300 -0.022 0.000 0.982 92 D CA 1.290 55.292 54.000 0.003 0.000 0.828 92 D CB -0.295 40.519 40.800 0.023 0.000 0.967 92 D HN 0.636 nan 8.370 nan 0.000 0.464 93 E N 0.037 120.195 120.200 -0.069 0.000 2.216 93 E HA 0.031 4.431 4.350 0.083 0.000 0.192 93 E C 0.235 176.827 176.600 -0.013 0.000 0.988 93 E CA 0.466 56.847 56.400 -0.032 0.000 0.834 93 E CB 0.225 29.908 29.700 -0.028 0.000 0.772 93 E HN 0.176 nan 8.360 nan 0.000 0.479 94 N N 0.798 119.485 118.700 -0.021 0.000 2.723 94 N HA 0.091 4.880 4.740 0.083 0.000 0.290 94 N C -2.242 173.284 175.510 0.027 0.000 1.882 94 N CA -0.728 52.324 53.050 0.002 0.000 0.851 94 N CB 1.262 39.746 38.487 -0.005 0.000 1.234 94 N HN 0.070 nan 8.380 nan 0.000 0.491 95 P HA -0.089 nan 4.420 nan 0.000 0.218 95 P C 0.530 177.849 177.300 0.032 0.000 1.149 95 P CA 1.187 64.309 63.100 0.037 0.000 0.817 95 P CB 0.543 32.259 31.700 0.026 0.000 0.785 96 D N -0.161 120.247 120.400 0.014 0.000 2.178 96 D HA -0.053 4.637 4.640 0.083 0.000 0.202 96 D C 2.128 178.425 176.300 -0.004 0.000 0.974 96 D CA 0.785 54.783 54.000 -0.004 0.000 0.841 96 D CB -0.604 40.187 40.800 -0.016 0.000 0.953 96 D HN 0.255 nan 8.370 nan 0.000 0.478 97 I N 0.932 121.514 120.570 0.019 0.000 2.286 97 I HA -0.190 4.030 4.170 0.083 0.000 0.245 97 I C 2.452 178.712 176.117 0.238 0.000 1.104 97 I CA 0.776 62.108 61.300 0.054 0.000 1.397 97 I CB -0.246 37.736 38.000 -0.030 0.000 1.072 97 I HN -0.083 nan 8.210 nan 0.000 0.417 98 A N 1.103 124.075 122.820 0.254 0.000 1.883 98 A HA -0.227 4.143 4.320 0.083 0.000 0.217 98 A C 2.570 180.167 177.584 0.022 0.000 1.186 98 A CA 2.152 54.296 52.037 0.179 0.000 0.624 98 A CB -0.945 18.157 19.000 0.169 0.000 0.822 98 A HN 0.431 nan 8.150 nan 0.000 0.444 99 A N -0.501 122.329 122.820 0.017 0.000 1.902 99 A HA -0.193 4.177 4.320 0.083 0.000 0.217 99 A C 2.249 179.799 177.584 -0.056 0.000 1.181 99 A CA 1.833 53.857 52.037 -0.022 0.000 0.623 99 A CB -0.560 18.428 19.000 -0.019 0.000 0.818 99 A HN 0.577 nan 8.150 nan 0.000 0.443 100 R N -1.644 118.807 120.500 -0.081 0.000 2.103 100 R HA -0.193 4.196 4.340 0.083 0.000 0.242 100 R C 1.149 177.279 176.300 -0.283 0.000 1.142 100 R CA 2.058 58.032 56.100 -0.209 0.000 0.960 100 R CB -0.364 29.750 30.300 -0.310 0.000 0.858 100 R HN 0.616 nan 8.270 nan 0.000 0.439 101 Y N -0.603 119.664 120.300 -0.054 0.000 2.470 101 Y HA 0.223 4.828 4.550 0.093 0.000 0.284 101 Y C 1.271 177.085 175.900 -0.144 0.000 1.188 101 Y CA 0.351 58.408 58.100 -0.072 0.000 1.269 101 Y CB 0.871 39.318 38.460 -0.021 0.000 1.094 101 Y HN 0.437 nan 8.280 nan 0.000 0.518 102 G N 0.268 109.044 108.800 -0.041 0.000 2.160 102 G HA2 -0.280 3.729 3.960 0.083 0.000 0.251 102 G HA3 -0.280 3.729 3.960 0.083 0.000 0.251 102 G C -0.137 174.712 174.900 -0.085 0.000 1.008 102 G CA 0.184 45.251 45.100 -0.054 0.000 0.724 102 G HN 0.124 nan 8.290 nan 0.000 0.514 103 V N 1.622 121.447 119.914 -0.150 0.000 2.439 103 V HA 0.361 4.530 4.120 0.083 0.000 0.271 103 V C 1.212 177.263 176.094 -0.071 0.000 1.040 103 V CA 0.411 62.598 62.300 -0.189 0.000 1.002 103 V CB 1.224 32.795 31.823 -0.419 0.000 1.000 103 V HN 0.334 nan 8.190 nan 0.000 0.477 104 M N 3.105 122.685 119.600 -0.034 0.000 2.292 104 M HA 0.241 4.771 4.480 0.083 0.000 0.286 104 M C 0.480 176.804 176.300 0.040 0.000 1.002 104 M CA 0.231 55.534 55.300 0.006 0.000 1.029 104 M CB 0.290 32.890 32.600 0.000 0.000 1.537 104 M HN 0.750 nan 8.290 nan 0.000 0.543 105 S N 0.153 115.880 115.700 0.045 0.000 2.570 105 S HA 0.838 5.357 4.470 0.083 0.000 0.270 105 S C -0.997 173.654 174.600 0.085 0.000 1.149 105 S CA -0.960 57.293 58.200 0.089 0.000 0.837 105 S CB 2.095 65.343 63.200 0.079 0.000 1.124 105 S HN 0.188 nan 8.310 nan 0.000 0.465 106 L N 1.157 122.447 121.223 0.113 0.000 2.333 106 L HA 0.661 5.050 4.340 0.083 0.000 0.269 106 L C -2.489 174.422 176.870 0.067 0.000 1.010 106 L CA -2.536 52.349 54.840 0.076 0.000 0.818 106 L CB 1.932 43.992 42.059 0.001 0.000 1.306 106 L HN 0.498 nan 8.230 nan 0.000 0.430 107 P HA 0.219 nan 4.420 nan 0.000 0.272 107 P C -0.893 176.468 177.300 0.101 0.000 1.223 107 P CA -0.226 62.929 63.100 0.092 0.000 0.784 107 P CB 0.798 32.548 31.700 0.084 0.000 0.923 108 T N 1.077 115.717 114.554 0.144 0.000 2.848 108 T HA 0.409 4.809 4.350 0.083 0.000 0.285 108 T C -0.657 174.171 174.700 0.213 0.000 0.995 108 T CA -0.413 61.758 62.100 0.119 0.000 0.970 108 T CB 1.063 69.933 68.868 0.003 0.000 0.976 108 T HN 0.023 nan 8.240 nan 0.000 0.441 109 V N 4.918 124.916 119.914 0.139 0.000 2.409 109 V HA 0.528 4.697 4.120 0.083 0.000 0.291 109 V C -0.290 175.797 176.094 -0.011 0.000 1.020 109 V CA -0.758 61.574 62.300 0.054 0.000 0.848 109 V CB 1.285 33.078 31.823 -0.050 0.000 0.990 109 V HN 0.777 nan 8.190 nan 0.000 0.430 110 I N 4.848 125.415 120.570 -0.005 0.000 2.404 110 I HA 0.496 4.716 4.170 0.083 0.000 0.293 110 I C -0.879 175.092 176.117 -0.242 0.000 0.992 110 I CA -0.348 60.925 61.300 -0.045 0.000 1.149 110 I CB 1.712 39.732 38.000 0.033 0.000 1.315 110 I HN 0.414 nan 8.210 nan 0.000 0.446 111 F N 5.327 125.208 119.950 -0.115 0.000 2.420 111 F HA 0.507 5.093 4.527 0.098 0.000 0.342 111 F C -0.265 175.413 175.800 -0.203 0.000 1.113 111 F CA -0.432 57.527 58.000 -0.069 0.000 1.059 111 F CB 1.021 39.974 39.000 -0.078 0.000 1.128 111 F HN 0.178 nan 8.300 nan 0.000 0.475 112 F N 2.004 121.994 119.950 0.067 0.000 2.522 112 F HA 0.535 5.116 4.527 0.090 0.000 0.324 112 F C -0.199 175.611 175.800 0.017 0.000 1.077 112 F CA -1.017 57.005 58.000 0.038 0.000 0.944 112 F CB 2.092 41.085 39.000 -0.012 0.000 1.175 112 F HN 0.254 nan 8.300 nan 0.000 0.468 113 K N 2.108 122.625 120.400 0.195 0.000 2.507 113 K HA 0.262 4.632 4.320 0.083 0.000 0.252 113 K C -1.088 175.579 176.600 0.111 0.000 0.943 113 K CA -0.491 55.864 56.287 0.113 0.000 0.808 113 K CB 1.007 33.547 32.500 0.066 0.000 1.142 113 K HN 0.678 nan 8.250 nan 0.000 0.426 114 D N 3.509 123.953 120.400 0.073 0.000 2.751 114 D HA -0.197 4.493 4.640 0.083 0.000 0.233 114 D C 0.666 177.025 176.300 0.098 0.000 1.149 114 D CA 1.912 55.948 54.000 0.059 0.000 0.682 114 D CB -1.170 39.660 40.800 0.050 0.000 1.068 114 D HN 1.106 nan 8.370 nan 0.000 0.429 115 G N -0.099 108.784 108.800 0.139 0.000 2.176 115 G HA2 -0.355 3.655 3.960 0.083 0.000 0.253 115 G HA3 -0.355 3.655 3.960 0.083 0.000 0.253 115 G C 0.075 175.221 174.900 0.410 0.000 0.979 115 G CA 0.522 45.746 45.100 0.206 0.000 0.641 115 G HN 0.607 nan 8.290 nan 0.000 0.530 116 E N 1.828 122.239 120.200 0.352 0.000 2.175 116 E HA 0.477 4.876 4.350 0.083 0.000 0.278 116 E C -2.459 174.230 176.600 0.148 0.000 0.969 116 E CA -2.472 54.094 56.400 0.276 0.000 0.796 116 E CB 1.765 31.550 29.700 0.142 0.000 1.104 116 E HN 0.142 nan 8.360 nan 0.000 0.395 117 P HA -0.014 nan 4.420 nan 0.000 0.276 117 P C 0.569 177.747 177.300 -0.204 0.000 1.264 117 P CA 0.028 62.791 63.100 -0.561 0.000 0.769 117 P CB 1.030 32.506 31.700 -0.373 0.000 0.840 118 V N 0.092 119.906 119.914 -0.166 0.000 3.523 118 V HA 0.333 4.502 4.120 0.083 0.000 0.255 118 V C 0.326 176.394 176.094 -0.043 0.000 1.226 118 V CA 0.680 62.946 62.300 -0.057 0.000 1.092 118 V CB -0.286 31.525 31.823 -0.020 0.000 0.817 118 V HN 0.418 nan 8.190 nan 0.000 0.458 119 D N -0.498 119.890 120.400 -0.021 0.000 2.694 119 D HA 0.452 5.142 4.640 0.083 0.000 0.260 119 D C -1.317 175.072 176.300 0.149 0.000 1.250 119 D CA -0.001 54.008 54.000 0.014 0.000 0.763 119 D CB 1.972 42.729 40.800 -0.072 0.000 1.311 119 D HN 0.667 nan 8.370 nan 0.000 0.420 120 E N 0.540 120.826 120.200 0.145 0.000 2.430 120 E HA 0.648 5.047 4.350 0.083 0.000 0.279 120 E C -1.232 175.485 176.600 0.195 0.000 1.003 120 E CA -0.904 55.630 56.400 0.223 0.000 0.801 120 E CB 1.586 31.338 29.700 0.086 0.000 1.313 120 E HN 0.382 nan 8.360 nan 0.000 0.459 121 I N 1.725 122.434 120.570 0.232 0.000 2.498 121 I HA 0.401 4.621 4.170 0.083 0.000 0.290 121 I C -0.731 175.451 176.117 0.109 0.000 1.032 121 I CA -0.955 60.442 61.300 0.162 0.000 1.073 121 I CB 1.779 39.908 38.000 0.215 0.000 1.251 121 I HN 0.462 nan 8.210 nan 0.000 0.426 122 I N 5.236 125.850 120.570 0.074 0.000 2.362 122 I HA 0.734 4.954 4.170 0.083 0.000 0.289 122 I C 0.419 176.572 176.117 0.059 0.000 0.994 122 I CA -0.201 61.135 61.300 0.059 0.000 1.158 122 I CB 1.505 39.528 38.000 0.040 0.000 1.315 122 I HN 0.809 nan 8.210 nan 0.000 0.451 123 G N 4.189 113.027 108.800 0.064 0.000 2.539 123 G HA2 0.204 4.213 3.960 0.083 0.000 0.686 123 G HA3 0.204 4.213 3.960 0.083 0.000 0.686 123 G C -0.679 174.257 174.900 0.061 0.000 1.258 123 G CA -0.553 44.582 45.100 0.059 0.000 0.846 123 G HN 0.915 nan 8.290 nan 0.000 0.647 124 A N -0.238 122.614 122.820 0.052 0.000 2.488 124 A HA 0.775 5.144 4.320 0.083 0.000 0.249 124 A C 1.004 178.615 177.584 0.046 0.000 1.083 124 A CA 0.814 52.879 52.037 0.046 0.000 0.768 124 A CB 0.254 19.275 19.000 0.036 0.000 1.017 124 A HN 2.432 nan 8.150 nan 0.000 0.496 125 V N 0.033 119.977 119.914 0.050 0.000 3.160 125 V HA 0.813 4.982 4.120 0.083 0.000 0.310 125 V C -3.008 173.113 176.094 0.045 0.000 1.181 125 V CA -2.390 59.939 62.300 0.048 0.000 1.047 125 V CB 1.132 32.992 31.823 0.060 0.000 1.068 125 V HN 0.682 nan 8.190 nan 0.000 0.441 126 P HA 0.317 nan 4.420 nan 0.000 0.269 126 P C 0.732 178.060 177.300 0.047 0.000 1.215 126 P CA -0.272 62.849 63.100 0.035 0.000 0.780 126 P CB 0.492 32.209 31.700 0.029 0.000 0.898 127 R N 1.439 121.965 120.500 0.043 0.000 2.133 127 R HA -0.251 4.139 4.340 0.083 0.000 0.247 127 R C 1.258 177.594 176.300 0.060 0.000 1.151 127 R CA 1.763 57.895 56.100 0.055 0.000 0.971 127 R CB -0.178 30.150 30.300 0.046 0.000 0.866 127 R HN 0.370 nan 8.270 nan 0.000 0.447 128 E N 0.458 120.685 120.200 0.046 0.000 2.208 128 E HA -0.111 4.289 4.350 0.083 0.000 0.193 128 E C 1.612 178.230 176.600 0.030 0.000 0.988 128 E CA 0.898 57.322 56.400 0.040 0.000 0.828 128 E CB -0.002 29.716 29.700 0.030 0.000 0.763 128 E HN 0.465 nan 8.360 nan 0.000 0.478 129 E N -0.183 120.037 120.200 0.034 0.000 2.106 129 E HA -0.102 4.298 4.350 0.083 0.000 0.192 129 E C 1.933 178.553 176.600 0.033 0.000 0.984 129 E CA 0.677 57.091 56.400 0.024 0.000 0.806 129 E CB -0.013 29.709 29.700 0.037 0.000 0.750 129 E HN 0.266 nan 8.360 nan 0.000 0.458 130 I N 0.591 121.222 120.570 0.102 0.000 2.286 130 I HA -0.210 4.009 4.170 0.083 0.000 0.245 130 I C 2.505 178.679 176.117 0.096 0.000 1.104 130 I CA 0.940 62.362 61.300 0.203 0.000 1.397 130 I CB -0.154 37.995 38.000 0.248 0.000 1.072 130 I HN 0.107 nan 8.210 nan 0.000 0.417 131 E N 1.382 121.607 120.200 0.043 0.000 2.077 131 E HA -0.244 4.155 4.350 0.083 0.000 0.193 131 E C 2.310 178.874 176.600 -0.060 0.000 0.989 131 E CA 1.088 57.471 56.400 -0.028 0.000 0.800 131 E CB 0.013 29.742 29.700 0.049 0.000 0.746 131 E HN 0.453 nan 8.360 nan 0.000 0.452 132 I N 0.449 120.996 120.570 -0.039 0.000 2.286 132 I HA -0.280 3.939 4.170 0.083 0.000 0.248 132 I C 2.353 178.402 176.117 -0.113 0.000 1.115 132 I CA 1.110 62.376 61.300 -0.056 0.000 1.392 132 I CB 0.032 38.006 38.000 -0.044 0.000 1.065 132 I HN 0.066 nan 8.210 nan 0.000 0.418 133 R N 0.294 120.683 120.500 -0.186 0.000 2.075 133 R HA -0.104 4.286 4.340 0.083 0.000 0.232 133 R C 2.275 178.434 176.300 -0.235 0.000 1.126 133 R CA 1.649 57.553 56.100 -0.326 0.000 0.963 133 R CB -0.319 29.535 30.300 -0.744 0.000 0.858 133 R HN 0.372 nan 8.270 nan 0.000 0.435 134 I N 1.041 121.516 120.570 -0.157 0.000 2.179 134 I HA -0.312 3.908 4.170 0.083 0.000 0.242 134 I C 2.144 178.184 176.117 -0.129 0.000 1.088 134 I CA 1.501 62.714 61.300 -0.145 0.000 1.357 134 I CB -0.179 37.636 38.000 -0.308 0.000 1.051 134 I HN 0.126 nan 8.210 nan 0.000 0.409 135 K N 0.481 120.814 120.400 -0.110 0.000 2.057 135 K HA -0.182 4.188 4.320 0.083 0.000 0.207 135 K C 1.853 178.441 176.600 -0.019 0.000 1.049 135 K CA 1.759 58.036 56.287 -0.017 0.000 0.931 135 K CB -0.286 32.228 32.500 0.023 0.000 0.714 135 K HN 0.266 nan 8.250 nan 0.000 0.440 136 N N 0.869 119.538 118.700 -0.053 0.000 2.188 136 N HA -0.091 4.699 4.740 0.083 0.000 0.184 136 N C 1.652 177.137 175.510 -0.041 0.000 1.018 136 N CA 0.850 53.870 53.050 -0.049 0.000 0.858 136 N CB -0.070 38.372 38.487 -0.075 0.000 0.989 136 N HN 0.052 nan 8.380 nan 0.000 0.426 137 L N -0.004 121.187 121.223 -0.053 0.000 2.141 137 L HA -0.051 4.339 4.340 0.083 0.000 0.209 137 L C 1.591 178.459 176.870 -0.003 0.000 1.094 137 L CA 0.730 55.552 54.840 -0.029 0.000 0.763 137 L CB -0.193 41.851 42.059 -0.024 0.000 0.908 137 L HN 0.218 nan 8.230 nan 0.000 0.437 138 L N -0.675 120.552 121.223 0.006 0.000 2.492 138 L HA 0.084 4.474 4.340 0.083 0.000 0.223 138 L C 1.493 178.382 176.870 0.031 0.000 1.132 138 L CA 0.606 55.466 54.840 0.034 0.000 0.850 138 L CB -0.453 41.648 42.059 0.070 0.000 0.966 138 L HN 0.485 nan 8.230 nan 0.000 0.454 139 G N 0.292 109.102 108.800 0.017 0.000 2.143 139 G HA2 -0.249 3.760 3.960 0.083 0.000 0.248 139 G HA3 -0.249 3.760 3.960 0.083 0.000 0.248 139 G C 0.141 175.054 174.900 0.022 0.000 0.991 139 G CA 0.104 45.213 45.100 0.015 0.000 0.689 139 G HN 0.449 nan 8.290 nan 0.000 0.522 140 E N 0.000 120.219 120.200 0.032 0.000 2.725 140 E HA 0.000 4.400 4.350 0.083 0.000 0.291 140 E CA 0.000 56.423 56.400 0.038 0.000 0.976 140 E CB 0.000 29.741 29.700 0.068 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440