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 3bb9_1_A DATA FIRST_RESID 23 DATA SEQUENCE AFIGVDSAAG NVVKQFHAAL QXGNEAIVRQ SLAANVQIYE GGKVERSLTE DATA SEQUENCE YANHHXLADX AYLKGLTITP KEHQITITGD IAISTSISHA QGEYKXXSID DATA SEQUENCE SXTXETLVLI KQADGRWKIT HVHWS 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.377 177.584 -0.346 0.000 1.274 23 A CA 0.000 51.954 52.037 -0.138 0.000 0.836 23 A CB 0.000 18.927 19.000 -0.122 0.000 0.831 24 F N 1.388 121.351 119.950 0.023 0.000 2.325 24 F HA 0.713 5.240 4.527 0.000 0.000 0.369 24 F C -0.239 175.544 175.800 -0.028 0.000 1.095 24 F CA -0.524 57.483 58.000 0.012 0.000 1.082 24 F CB 1.149 40.163 39.000 0.023 0.000 1.289 24 F HN 0.009 nan 8.300 nan 0.000 0.462 25 I N 1.671 122.267 120.570 0.044 0.000 2.498 25 I HA 0.526 4.696 4.170 0.000 0.000 0.290 25 I C 0.757 176.828 176.117 -0.077 0.000 1.032 25 I CA -0.825 60.470 61.300 -0.010 0.000 1.073 25 I CB 2.011 39.995 38.000 -0.027 0.000 1.251 25 I HN 0.713 nan 8.210 nan 0.000 0.426 26 G N 3.707 112.463 108.800 -0.072 0.000 2.155 26 G HA2 -0.236 3.724 3.960 0.000 0.000 0.257 26 G HA3 -0.236 3.724 3.960 0.000 0.000 0.257 26 G C 0.625 175.424 174.900 -0.168 0.000 0.983 26 G CA 0.518 45.549 45.100 -0.115 0.000 0.676 26 G HN 0.486 nan 8.290 nan 0.000 0.528 27 V N -0.039 119.780 119.914 -0.158 0.000 3.041 27 V HA 0.024 4.144 4.120 0.000 0.000 0.260 27 V C 1.898 177.932 176.094 -0.100 0.000 1.105 27 V CA 2.044 64.230 62.300 -0.190 0.000 1.125 27 V CB 0.003 31.766 31.823 -0.100 0.000 0.730 27 V HN 0.338 nan 8.190 nan 0.000 0.479 28 D N 0.057 120.413 120.400 -0.074 0.000 2.342 28 D HA 0.090 4.730 4.640 0.000 0.000 0.221 28 D C 1.207 177.470 176.300 -0.062 0.000 1.101 28 D CA 0.209 54.179 54.000 -0.051 0.000 0.837 28 D CB 0.068 40.849 40.800 -0.031 0.000 0.938 28 D HN 0.563 nan 8.370 nan 0.000 0.508 29 S N -0.571 115.068 115.700 -0.102 0.000 2.624 29 S HA 0.444 4.914 4.470 0.000 0.000 0.263 29 S C 1.702 176.224 174.600 -0.130 0.000 1.287 29 S CA -0.235 57.893 58.200 -0.120 0.000 0.990 29 S CB 1.627 64.715 63.200 -0.186 0.000 0.950 29 S HN 0.046 nan 8.310 nan 0.000 0.561 30 A N 1.224 123.977 122.820 -0.112 0.000 1.908 30 A HA 0.086 4.406 4.320 0.000 0.000 0.218 30 A C 2.390 179.815 177.584 -0.265 0.000 1.181 30 A CA 1.955 53.956 52.037 -0.059 0.000 0.627 30 A CB -1.722 17.373 19.000 0.158 0.000 0.818 30 A HN 1.332 nan 8.150 nan 0.000 0.445 31 A N -0.634 121.758 122.820 -0.714 0.000 1.930 31 A HA 0.174 4.494 4.320 0.000 0.000 0.217 31 A C 2.393 179.757 177.584 -0.367 0.000 1.175 31 A CA 1.769 53.285 52.037 -0.868 0.000 0.627 31 A CB -1.313 16.872 19.000 -1.358 0.000 0.815 31 A HN 0.741 nan 8.150 nan 0.000 0.443 32 G N 0.130 108.760 108.800 -0.283 0.000 2.422 32 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 32 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 32 G C 1.366 176.221 174.900 -0.075 0.000 1.146 32 G CA 1.086 46.092 45.100 -0.156 0.000 0.769 32 G HN 0.528 nan 8.290 nan 0.000 0.547 33 N N 0.284 118.943 118.700 -0.067 0.000 2.244 33 N HA -0.075 4.665 4.740 0.000 0.000 0.183 33 N C 2.277 177.793 175.510 0.011 0.000 1.016 33 N CA 0.869 53.913 53.050 -0.011 0.000 0.866 33 N CB -0.294 38.197 38.487 0.006 0.000 0.980 33 N HN 0.215 nan 8.380 nan 0.000 0.430 34 V N 0.511 120.424 119.914 -0.002 0.000 2.453 34 V HA -0.117 4.004 4.120 0.000 0.000 0.247 34 V C 2.370 178.479 176.094 0.025 0.000 1.048 34 V CA 0.919 63.239 62.300 0.033 0.000 1.049 34 V CB -0.374 31.481 31.823 0.054 0.000 0.672 34 V HN 0.041 nan 8.190 nan 0.000 0.457 35 V N -0.074 119.822 119.914 -0.031 0.000 2.343 35 V HA -0.271 3.849 4.120 0.000 0.000 0.247 35 V C 2.689 178.677 176.094 -0.178 0.000 1.051 35 V CA 2.264 64.511 62.300 -0.088 0.000 1.036 35 V CB -0.813 30.982 31.823 -0.046 0.000 0.654 35 V HN 0.502 nan 8.190 nan 0.000 0.451 36 K N -0.876 119.500 120.400 -0.041 0.000 2.002 36 K HA -0.227 4.093 4.320 0.000 0.000 0.209 36 K C 2.181 178.826 176.600 0.075 0.000 1.048 36 K CA 1.766 58.073 56.287 0.035 0.000 0.930 36 K CB -0.667 31.873 32.500 0.067 0.000 0.714 36 K HN 0.731 nan 8.250 nan 0.000 0.438 37 Q N -0.969 118.881 119.800 0.084 0.000 2.135 37 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 37 Q C 1.990 178.095 176.000 0.175 0.000 0.981 37 Q CA 2.018 57.889 55.803 0.113 0.000 0.856 37 Q CB -0.346 28.457 28.738 0.108 0.000 0.902 37 Q HN 0.480 nan 8.270 nan 0.000 0.425 38 F N 0.514 120.477 119.950 0.022 0.000 2.084 38 F HA -0.171 4.356 4.527 0.000 0.000 0.296 38 F C 1.865 177.766 175.800 0.168 0.000 1.111 38 F CA 1.793 59.837 58.000 0.073 0.000 1.224 38 F CB -0.513 38.504 39.000 0.029 0.000 0.991 38 F HN 0.105 nan 8.300 nan 0.000 0.471 39 H N -0.516 118.540 119.070 -0.024 0.000 2.290 39 H HA -0.138 4.418 4.556 0.000 0.000 0.298 39 H C 2.367 177.629 175.328 -0.110 0.000 1.087 39 H CA 0.928 56.888 56.048 -0.146 0.000 1.291 39 H CB -0.392 29.367 29.762 -0.005 0.000 1.369 39 H HN 0.384 nan 8.280 nan 0.000 0.492 40 A N 1.117 124.007 122.820 0.116 0.000 1.902 40 A HA -0.149 4.171 4.320 0.000 0.000 0.217 40 A C 2.550 180.148 177.584 0.023 0.000 1.181 40 A CA 1.468 53.539 52.037 0.057 0.000 0.623 40 A CB -0.889 18.150 19.000 0.065 0.000 0.818 40 A HN 0.491 nan 8.150 nan 0.000 0.443 41 A N -0.424 122.417 122.820 0.035 0.000 1.898 41 A HA 0.001 4.321 4.320 0.000 0.000 0.216 41 A C 2.181 179.762 177.584 -0.005 0.000 1.181 41 A CA 1.388 53.447 52.037 0.036 0.000 0.620 41 A CB -0.547 18.510 19.000 0.094 0.000 0.819 41 A HN 0.466 nan 8.150 nan 0.000 0.442 42 L N -0.507 120.668 121.223 -0.080 0.000 2.017 42 L HA -0.180 4.160 4.340 0.000 0.000 0.208 42 L C 1.706 178.526 176.870 -0.084 0.000 1.073 42 L CA 0.883 55.657 54.840 -0.110 0.000 0.745 42 L CB -0.512 41.396 42.059 -0.253 0.000 0.894 42 L HN 0.532 nan 8.230 nan 0.000 0.432 46 N N 1.283 120.000 118.700 0.028 0.000 2.589 46 N HA 0.236 4.976 4.740 0.000 0.000 0.232 46 N C 1.143 176.689 175.510 0.059 0.000 1.015 46 N CA -0.283 52.791 53.050 0.041 0.000 0.931 46 N CB 1.054 39.566 38.487 0.043 0.000 1.150 46 N HN 0.451 nan 8.380 nan 0.000 0.512 47 E N 1.819 122.051 120.200 0.053 0.000 2.106 47 E HA -0.132 4.218 4.350 0.000 0.000 0.192 47 E C 1.555 178.202 176.600 0.078 0.000 0.984 47 E CA 1.217 57.656 56.400 0.065 0.000 0.806 47 E CB 0.088 29.814 29.700 0.044 0.000 0.750 47 E HN 0.681 nan 8.360 nan 0.000 0.458 48 A N 1.500 124.358 122.820 0.064 0.000 1.883 48 A HA -0.192 4.128 4.320 0.000 0.000 0.217 48 A C 2.208 179.840 177.584 0.080 0.000 1.186 48 A CA 1.223 53.297 52.037 0.063 0.000 0.624 48 A CB -0.587 18.442 19.000 0.049 0.000 0.822 48 A HN 0.139 nan 8.150 nan 0.000 0.444 49 I N -0.533 120.090 120.570 0.089 0.000 2.233 49 I HA -0.175 3.995 4.170 0.000 0.000 0.243 49 I C 2.341 178.554 176.117 0.160 0.000 1.093 49 I CA 0.993 62.359 61.300 0.109 0.000 1.380 49 I CB -0.503 37.557 38.000 0.101 0.000 1.067 49 I HN 0.139 nan 8.210 nan 0.000 0.413 50 V N 1.178 121.207 119.914 0.193 0.000 2.282 50 V HA -0.313 3.808 4.120 0.000 0.000 0.249 50 V C 2.566 178.803 176.094 0.239 0.000 1.057 50 V CA 1.966 64.449 62.300 0.306 0.000 1.032 50 V CB -0.870 31.143 31.823 0.318 0.000 0.645 50 V HN 0.393 nan 8.190 nan 0.000 0.447 51 R N -0.551 120.049 120.500 0.166 0.000 2.120 51 R HA -0.138 4.202 4.340 0.000 0.000 0.234 51 R C 2.316 178.670 176.300 0.089 0.000 1.123 51 R CA 1.042 57.216 56.100 0.124 0.000 0.975 51 R CB -0.232 30.125 30.300 0.095 0.000 0.866 51 R HN 0.482 nan 8.270 nan 0.000 0.446 52 Q N -0.418 119.434 119.800 0.087 0.000 2.389 52 Q HA 0.078 4.418 4.340 0.000 0.000 0.204 52 Q C 1.724 177.757 176.000 0.055 0.000 0.944 52 Q CA 0.943 56.783 55.803 0.063 0.000 0.908 52 Q CB 0.527 29.302 28.738 0.062 0.000 1.002 52 Q HN 0.185 nan 8.270 nan 0.000 0.493 53 S N -0.063 115.678 115.700 0.068 0.000 2.446 53 S HA 0.131 4.602 4.470 0.000 0.000 0.225 53 S C 0.829 175.378 174.600 -0.086 0.000 1.016 53 S CA 0.135 58.346 58.200 0.018 0.000 0.943 53 S CB 0.292 63.540 63.200 0.080 0.000 0.786 53 S HN 0.206 nan 8.310 nan 0.000 0.508 54 L N 1.541 122.727 121.223 -0.061 0.000 2.309 54 L HA 0.601 4.941 4.340 0.000 0.000 0.282 54 L C 0.322 177.160 176.870 -0.052 0.000 1.036 54 L CA -0.958 53.815 54.840 -0.112 0.000 0.806 54 L CB 1.005 43.010 42.059 -0.089 0.000 1.220 54 L HN 0.044 nan 8.230 nan 0.000 0.429 55 A N 2.084 124.863 122.820 -0.068 0.000 2.466 55 A HA 0.398 4.718 4.320 0.000 0.000 0.238 55 A C 1.319 178.890 177.584 -0.022 0.000 1.074 55 A CA 0.474 52.487 52.037 -0.040 0.000 0.774 55 A CB 0.440 19.412 19.000 -0.047 0.000 1.015 55 A HN 0.981 nan 8.150 nan 0.000 0.498 56 A N 1.545 124.360 122.820 -0.008 0.000 1.978 56 A HA -0.167 4.153 4.320 0.000 0.000 0.220 56 A C 1.308 178.897 177.584 0.008 0.000 1.170 56 A CA 1.943 53.985 52.037 0.008 0.000 0.636 56 A CB -0.594 18.410 19.000 0.006 0.000 0.810 56 A HN 1.103 nan 8.150 nan 0.000 0.448 57 N N -0.545 118.152 118.700 -0.006 0.000 2.389 57 N HA 0.172 4.912 4.740 0.000 0.000 0.260 57 N C -0.266 175.231 175.510 -0.021 0.000 1.191 57 N CA -0.148 52.899 53.050 -0.005 0.000 0.885 57 N CB -0.457 38.026 38.487 -0.007 0.000 1.162 57 N HN 0.134 nan 8.380 nan 0.000 0.512 58 V N 0.476 120.367 119.914 -0.038 0.000 2.788 58 V HA -0.007 4.113 4.120 0.000 0.000 0.307 58 V C 0.151 176.201 176.094 -0.073 0.000 1.069 58 V CA 0.122 62.373 62.300 -0.083 0.000 1.173 58 V CB 0.823 32.561 31.823 -0.141 0.000 0.925 58 V HN 0.580 nan 8.190 nan 0.000 0.492 59 Q N 5.562 125.310 119.800 -0.087 0.000 2.293 59 Q HA 0.508 4.848 4.340 0.000 0.000 0.261 59 Q C -1.309 174.570 176.000 -0.203 0.000 0.960 59 Q CA -0.804 54.966 55.803 -0.055 0.000 0.882 59 Q CB 1.510 30.266 28.738 0.030 0.000 1.275 59 Q HN 0.731 nan 8.270 nan 0.000 0.445 60 I N 4.428 124.912 120.570 -0.143 0.000 2.410 60 I HA 0.273 4.443 4.170 0.000 0.000 0.286 60 I C -1.183 174.964 176.117 0.050 0.000 1.009 60 I CA -0.716 60.440 61.300 -0.240 0.000 1.111 60 I CB 0.830 38.679 38.000 -0.252 0.000 1.262 60 I HN 0.650 nan 8.210 nan 0.000 0.443 61 Y N 4.353 124.486 120.300 -0.278 0.000 2.331 61 Y HA 0.556 5.106 4.550 0.000 0.000 0.338 61 Y C 0.369 176.231 175.900 -0.064 0.000 0.976 61 Y CA -1.183 56.794 58.100 -0.205 0.000 1.137 61 Y CB 1.377 39.581 38.460 -0.425 0.000 1.172 61 Y HN 0.561 nan 8.280 nan 0.000 0.478 62 E N 0.852 121.143 120.200 0.152 0.000 2.388 62 E HA 0.451 4.802 4.350 0.000 0.000 0.289 62 E C 0.070 176.719 176.600 0.081 0.000 0.944 62 E CA -0.115 56.417 56.400 0.220 0.000 0.792 62 E CB 1.329 31.278 29.700 0.415 0.000 1.239 62 E HN 0.724 nan 8.360 nan 0.000 0.412 63 G N 2.520 111.362 108.800 0.071 0.000 2.341 63 G HA2 -0.201 3.759 3.960 0.000 0.000 0.292 63 G HA3 -0.201 3.759 3.960 0.000 0.000 0.292 63 G C 0.937 175.817 174.900 -0.033 0.000 1.021 63 G CA 0.999 46.104 45.100 0.008 0.000 0.905 63 G HN 1.637 nan 8.290 nan 0.000 0.508 64 G N -1.804 106.962 108.800 -0.056 0.000 2.184 64 G HA2 -0.266 3.694 3.960 0.000 0.000 0.264 64 G HA3 -0.266 3.694 3.960 0.000 0.000 0.264 64 G C 0.439 175.258 174.900 -0.135 0.000 0.975 64 G CA 1.251 46.289 45.100 -0.103 0.000 0.642 64 G HN 1.036 nan 8.290 nan 0.000 0.536 65 K N -0.156 120.176 120.400 -0.113 0.000 2.267 65 K HA 0.787 5.107 4.320 0.000 0.000 0.246 65 K C -0.573 175.986 176.600 -0.068 0.000 0.954 65 K CA -0.803 55.427 56.287 -0.094 0.000 0.824 65 K CB 2.725 35.179 32.500 -0.076 0.000 1.167 65 K HN 0.568 nan 8.250 nan 0.000 0.431 66 V N 1.068 120.965 119.914 -0.029 0.000 2.588 66 V HA 0.383 4.503 4.120 0.000 0.000 0.304 66 V C -1.048 175.107 176.094 0.101 0.000 1.042 66 V CA -0.514 61.825 62.300 0.065 0.000 0.877 66 V CB 1.842 33.704 31.823 0.064 0.000 0.996 66 V HN 0.760 nan 8.190 nan 0.000 0.425 67 E N 4.125 124.412 120.200 0.145 0.000 2.212 67 E HA 0.611 4.961 4.350 0.000 0.000 0.270 67 E C -0.179 176.483 176.600 0.105 0.000 0.956 67 E CA -0.577 55.909 56.400 0.143 0.000 0.825 67 E CB 1.915 31.752 29.700 0.229 0.000 1.167 67 E HN 0.654 nan 8.360 nan 0.000 0.400 68 R N 0.537 121.091 120.500 0.090 0.000 2.572 68 R HA 0.220 4.560 4.340 0.000 0.000 0.370 68 R C -0.618 175.712 176.300 0.050 0.000 1.005 68 R CA -0.053 56.084 56.100 0.063 0.000 1.146 68 R CB 0.649 30.984 30.300 0.059 0.000 1.390 68 R HN 0.488 nan 8.270 nan 0.000 0.553 69 S N -1.310 114.429 115.700 0.066 0.000 2.595 69 S HA 0.133 4.603 4.470 0.000 0.000 0.270 69 S C 0.082 174.739 174.600 0.095 0.000 1.145 69 S CA -0.925 57.311 58.200 0.060 0.000 0.825 69 S CB 1.134 64.369 63.200 0.058 0.000 1.107 69 S HN 0.001 nan 8.310 nan 0.000 0.461 70 L N 1.609 122.881 121.223 0.082 0.000 2.017 70 L HA 0.069 4.409 4.340 0.000 0.000 0.208 70 L C 2.558 179.518 176.870 0.152 0.000 1.073 70 L CA 2.959 57.876 54.840 0.128 0.000 0.745 70 L CB -1.387 40.725 42.059 0.088 0.000 0.894 70 L HN 1.073 nan 8.230 nan 0.000 0.432 71 T N -1.173 113.444 114.554 0.104 0.000 2.720 71 T HA -0.258 4.092 4.350 0.000 0.000 0.268 71 T C 1.868 176.633 174.700 0.107 0.000 1.037 71 T CA 1.757 63.912 62.100 0.091 0.000 1.144 71 T CB -0.226 68.681 68.868 0.065 0.000 0.864 71 T HN 0.598 nan 8.240 nan 0.000 0.444 72 E N -1.131 119.143 120.200 0.123 0.000 2.031 72 E HA -0.194 4.156 4.350 0.000 0.000 0.193 72 E C 2.048 178.765 176.600 0.195 0.000 0.994 72 E CA 1.438 57.923 56.400 0.142 0.000 0.800 72 E CB -0.431 29.350 29.700 0.136 0.000 0.752 72 E HN 0.680 nan 8.360 nan 0.000 0.447 73 Y N 0.820 121.181 120.300 0.102 0.000 2.128 73 Y HA -0.227 4.323 4.550 0.000 0.000 0.284 73 Y C 2.029 178.005 175.900 0.127 0.000 1.154 73 Y CA 1.899 60.071 58.100 0.120 0.000 1.149 73 Y CB -0.718 37.786 38.460 0.074 0.000 0.976 73 Y HN 0.148 nan 8.280 nan 0.000 0.505 74 A N 0.119 122.957 122.820 0.030 0.000 1.969 74 A HA -0.205 4.115 4.320 0.000 0.000 0.218 74 A C 2.253 179.817 177.584 -0.033 0.000 1.169 74 A CA 1.487 53.487 52.037 -0.062 0.000 0.635 74 A CB -0.990 18.044 19.000 0.056 0.000 0.810 74 A HN 0.684 nan 8.150 nan 0.000 0.445 75 N N -2.125 116.596 118.700 0.035 0.000 2.381 75 N HA -0.166 4.574 4.740 0.000 0.000 0.182 75 N C 1.268 176.834 175.510 0.093 0.000 1.025 75 N CA 1.679 54.762 53.050 0.056 0.000 0.888 75 N CB -0.046 38.488 38.487 0.077 0.000 0.965 75 N HN 0.861 nan 8.380 nan 0.000 0.438 76 H N -2.256 116.794 119.070 -0.033 0.000 2.102 76 H HA 0.049 4.605 4.556 0.000 0.000 0.135 76 H C 0.443 175.765 175.328 -0.009 0.000 1.141 76 H CA -0.398 55.645 56.048 -0.008 0.000 1.136 76 H CB 0.380 30.161 29.762 0.031 0.000 0.745 76 H HN 0.070 nan 8.280 nan 0.000 0.269 80 A N 0.180 123.069 122.820 0.115 0.000 1.898 80 A HA -0.047 4.273 4.320 0.000 0.000 0.216 80 A C 0.897 178.527 177.584 0.078 0.000 1.181 80 A CA 1.391 53.505 52.037 0.129 0.000 0.620 80 A CB -0.386 18.699 19.000 0.142 0.000 0.819 80 A HN 0.360 nan 8.150 nan 0.000 0.442 84 Y N 1.804 122.021 120.300 -0.138 0.000 2.128 84 Y HA -0.070 4.480 4.550 0.000 0.000 0.284 84 Y C 1.847 177.624 175.900 -0.205 0.000 1.154 84 Y CA 2.470 60.345 58.100 -0.375 0.000 1.149 84 Y CB -0.231 37.912 38.460 -0.528 0.000 0.976 84 Y HN 0.269 nan 8.280 nan 0.000 0.505 85 L N 0.311 121.457 121.223 -0.129 0.000 2.275 85 L HA -0.177 4.163 4.340 0.000 0.000 0.215 85 L C 2.498 179.269 176.870 -0.164 0.000 1.119 85 L CA 1.260 55.981 54.840 -0.199 0.000 0.790 85 L CB -0.498 41.485 42.059 -0.126 0.000 0.919 85 L HN 0.174 nan 8.230 nan 0.000 0.443 86 K N 0.548 120.889 120.400 -0.099 0.000 2.103 86 K HA -0.142 4.178 4.320 0.000 0.000 0.207 86 K C 1.752 178.305 176.600 -0.078 0.000 1.048 86 K CA 1.402 57.652 56.287 -0.063 0.000 0.930 86 K CB -0.149 32.340 32.500 -0.017 0.000 0.716 86 K HN 0.356 nan 8.250 nan 0.000 0.444 87 G N 0.256 108.994 108.800 -0.103 0.000 3.189 87 G HA2 0.180 4.140 3.960 0.000 0.000 0.225 87 G HA3 0.180 4.140 3.960 0.000 0.000 0.225 87 G C 0.122 174.926 174.900 -0.158 0.000 1.159 87 G CA -0.320 44.718 45.100 -0.102 0.000 0.763 87 G HN 0.039 nan 8.290 nan 0.000 0.549 88 L N 0.443 121.536 121.223 -0.217 0.000 2.334 88 L HA 0.704 5.044 4.340 0.000 0.000 0.272 88 L C 0.439 177.205 176.870 -0.173 0.000 1.020 88 L CA -0.676 54.021 54.840 -0.238 0.000 0.812 88 L CB 1.816 43.662 42.059 -0.355 0.000 1.264 88 L HN 0.025 nan 8.230 nan 0.000 0.439 89 T N 2.663 117.120 114.554 -0.162 0.000 2.743 89 T HA 0.569 4.919 4.350 0.000 0.000 0.292 89 T C -0.179 174.434 174.700 -0.146 0.000 0.972 89 T CA -0.537 61.488 62.100 -0.125 0.000 0.967 89 T CB 0.234 69.048 68.868 -0.090 0.000 0.926 89 T HN 0.196 nan 8.240 nan 0.000 0.459 90 I N 4.508 125.007 120.570 -0.119 0.000 2.306 90 I HA 0.269 4.439 4.170 0.000 0.000 0.288 90 I C 0.157 176.243 176.117 -0.052 0.000 1.036 90 I CA -0.743 60.490 61.300 -0.113 0.000 1.221 90 I CB 0.369 38.282 38.000 -0.145 0.000 1.385 90 I HN 0.481 nan 8.210 nan 0.000 0.472 91 T N 7.996 122.547 114.554 -0.005 0.000 2.770 91 T HA 0.339 4.689 4.350 0.000 0.000 0.297 91 T C -2.444 172.309 174.700 0.088 0.000 0.997 91 T CA -1.443 60.691 62.100 0.056 0.000 0.949 91 T CB 1.067 70.001 68.868 0.110 0.000 0.941 91 T HN 0.249 nan 8.240 nan 0.000 0.457 92 P HA 0.170 nan 4.420 nan 0.000 0.267 92 P C 0.612 178.084 177.300 0.285 0.000 1.209 92 P CA -0.301 62.918 63.100 0.198 0.000 0.763 92 P CB 0.756 32.643 31.700 0.313 0.000 0.816 93 K N 2.077 122.586 120.400 0.180 0.000 2.287 93 K HA 0.104 4.424 4.320 0.000 0.000 0.199 93 K C 0.698 177.274 176.600 -0.040 0.000 1.061 93 K CA 0.969 57.333 56.287 0.129 0.000 0.976 93 K CB 0.536 33.065 32.500 0.049 0.000 0.898 93 K HN 0.662 nan 8.250 nan 0.000 0.492 94 E N -0.868 119.187 120.200 -0.243 0.000 2.407 94 E HA 0.362 4.712 4.350 0.000 0.000 0.279 94 E C -1.419 174.905 176.600 -0.460 0.000 1.012 94 E CA -0.845 55.152 56.400 -0.672 0.000 0.800 94 E CB 1.979 31.468 29.700 -0.352 0.000 1.276 94 E HN 0.110 nan 8.360 nan 0.000 0.452 95 H N 0.581 119.239 119.070 -0.687 0.000 3.179 95 H HA 0.199 4.755 4.556 0.000 0.000 0.331 95 H C -1.623 173.624 175.328 -0.135 0.000 1.013 95 H CA -0.518 55.398 56.048 -0.219 0.000 1.430 95 H CB 1.763 31.554 29.762 0.049 0.000 1.895 95 H HN 0.518 nan 8.280 nan 0.000 0.468 96 Q N 5.650 125.515 119.800 0.109 0.000 2.330 96 Q HA 0.449 4.789 4.340 0.000 0.000 0.269 96 Q C -0.814 175.171 176.000 -0.025 0.000 1.022 96 Q CA -0.744 55.044 55.803 -0.025 0.000 0.796 96 Q CB 3.040 31.766 28.738 -0.020 0.000 1.271 96 Q HN 0.484 nan 8.270 nan 0.000 0.450 97 I N 1.688 122.177 120.570 -0.135 0.000 2.433 97 I HA 0.433 4.603 4.170 0.000 0.000 0.292 97 I C -0.445 175.608 176.117 -0.107 0.000 1.001 97 I CA -0.566 60.657 61.300 -0.127 0.000 1.119 97 I CB 2.205 40.073 38.000 -0.219 0.000 1.289 97 I HN 0.460 nan 8.210 nan 0.000 0.438 98 T N 6.432 120.936 114.554 -0.083 0.000 2.824 98 T HA 0.564 4.914 4.350 0.000 0.000 0.282 98 T C -0.321 174.338 174.700 -0.069 0.000 0.993 98 T CA -0.425 61.637 62.100 -0.063 0.000 0.967 98 T CB 1.479 70.328 68.868 -0.032 0.000 0.960 98 T HN 0.190 nan 8.240 nan 0.000 0.441 99 I N 3.151 123.686 120.570 -0.058 0.000 2.404 99 I HA 0.420 4.590 4.170 0.000 0.000 0.293 99 I C 0.040 176.175 176.117 0.030 0.000 0.992 99 I CA -0.638 60.645 61.300 -0.027 0.000 1.149 99 I CB 1.542 39.520 38.000 -0.037 0.000 1.315 99 I HN 0.579 nan 8.210 nan 0.000 0.446 100 T N 4.521 119.118 114.554 0.071 0.000 3.068 100 T HA 0.527 4.877 4.350 0.000 0.000 0.364 100 T C 0.718 175.473 174.700 0.092 0.000 1.161 100 T CA 0.032 62.170 62.100 0.063 0.000 1.155 100 T CB 1.326 70.218 68.868 0.040 0.000 1.060 100 T HN 1.090 nan 8.240 nan 0.000 0.513 101 G N 3.775 112.630 108.800 0.092 0.000 2.634 101 G HA2 -0.316 3.645 3.960 0.000 0.000 0.318 101 G HA3 -0.316 3.645 3.960 0.000 0.000 0.318 101 G C 0.402 175.386 174.900 0.139 0.000 1.207 101 G CA 0.591 45.743 45.100 0.086 0.000 0.987 101 G HN 0.598 nan 8.290 nan 0.000 0.547 102 D N 0.942 121.380 120.400 0.065 0.000 2.325 102 D HA 0.336 4.976 4.640 0.000 0.000 0.225 102 D C 0.669 177.041 176.300 0.120 0.000 1.096 102 D CA 0.339 54.325 54.000 -0.024 0.000 0.844 102 D CB 0.362 41.087 40.800 -0.126 0.000 0.925 102 D HN 0.424 nan 8.370 nan 0.000 0.513 103 I N 0.430 121.155 120.570 0.260 0.000 2.545 103 I HA 0.519 4.689 4.170 0.000 0.000 0.292 103 I C -1.392 174.880 176.117 0.258 0.000 1.040 103 I CA -0.835 60.639 61.300 0.289 0.000 1.068 103 I CB 1.655 39.727 38.000 0.120 0.000 1.251 103 I HN -0.189 nan 8.210 nan 0.000 0.424 104 A N 8.093 131.024 122.820 0.185 0.000 2.365 104 A HA 0.803 5.123 4.320 0.000 0.000 0.318 104 A C -1.217 176.344 177.584 -0.038 0.000 1.091 104 A CA -0.560 51.429 52.037 -0.080 0.000 0.763 104 A CB 1.296 19.992 19.000 -0.507 0.000 1.248 104 A HN 0.511 nan 8.150 nan 0.000 0.442 105 I N 1.539 122.081 120.570 -0.046 0.000 2.436 105 I HA 0.423 4.593 4.170 0.000 0.000 0.289 105 I C 0.181 176.291 176.117 -0.011 0.000 1.010 105 I CA -0.197 61.093 61.300 -0.015 0.000 1.098 105 I CB 1.419 39.419 38.000 -0.001 0.000 1.266 105 I HN 0.567 nan 8.210 nan 0.000 0.434 106 S N 4.909 120.624 115.700 0.025 0.000 2.456 106 S HA 0.693 5.163 4.470 0.000 0.000 0.316 106 S C -0.261 174.410 174.600 0.119 0.000 1.089 106 S CA -0.338 57.932 58.200 0.115 0.000 1.101 106 S CB 0.609 63.919 63.200 0.182 0.000 0.995 106 S HN 0.720 nan 8.310 nan 0.000 0.468 107 T N 1.789 116.430 114.554 0.146 0.000 2.809 107 T HA 0.747 5.097 4.350 0.000 0.000 0.284 107 T C -0.453 174.302 174.700 0.091 0.000 0.992 107 T CA -0.666 61.483 62.100 0.082 0.000 0.957 107 T CB 1.056 69.946 68.868 0.038 0.000 0.942 107 T HN 0.656 nan 8.240 nan 0.000 0.439 108 S N 2.972 118.675 115.700 0.005 0.000 2.595 108 S HA 0.844 5.314 4.470 0.000 0.000 0.281 108 S C -0.963 173.612 174.600 -0.041 0.000 1.117 108 S CA -1.022 57.136 58.200 -0.071 0.000 0.873 108 S CB 1.341 64.371 63.200 -0.284 0.000 1.108 108 S HN 0.801 nan 8.310 nan 0.000 0.477 109 I N 1.479 122.018 120.570 -0.051 0.000 2.533 109 I HA 0.571 4.742 4.170 0.000 0.000 0.290 109 I C -0.694 175.417 176.117 -0.011 0.000 1.056 109 I CA -0.318 60.967 61.300 -0.025 0.000 1.057 109 I CB 2.370 40.355 38.000 -0.025 0.000 1.240 109 I HN 0.722 nan 8.210 nan 0.000 0.423 110 S N 3.000 118.702 115.700 0.003 0.000 2.595 110 S HA 0.403 4.873 4.470 0.000 0.000 0.281 110 S C -1.102 173.543 174.600 0.076 0.000 1.117 110 S CA -0.682 57.534 58.200 0.027 0.000 0.873 110 S CB 1.953 65.132 63.200 -0.035 0.000 1.108 110 S HN 0.600 nan 8.310 nan 0.000 0.477 111 H N 0.971 120.029 119.070 -0.020 0.000 2.562 111 H HA 0.604 5.160 4.556 0.000 0.000 0.314 111 H C -0.679 174.627 175.328 -0.036 0.000 1.079 111 H CA -0.587 55.449 56.048 -0.020 0.000 1.349 111 H CB 0.648 30.405 29.762 -0.008 0.000 1.432 111 H HN 0.725 nan 8.280 nan 0.000 0.479 112 A N 4.086 126.711 122.820 -0.325 0.000 2.273 112 A HA 0.571 4.892 4.320 0.000 0.000 0.315 112 A C -0.450 176.828 177.584 -0.511 0.000 1.256 112 A CA -0.310 51.526 52.037 -0.336 0.000 0.851 112 A CB 0.950 19.854 19.000 -0.161 0.000 1.172 112 A HN 0.889 nan 8.150 nan 0.000 0.508 113 Q N 1.026 120.542 119.800 -0.473 0.000 2.305 113 Q HA 0.797 5.138 4.340 0.000 0.000 0.271 113 Q C 0.045 175.920 176.000 -0.208 0.000 1.046 113 Q CA -0.035 55.553 55.803 -0.360 0.000 0.798 113 Q CB 1.607 30.113 28.738 -0.385 0.000 1.286 113 Q HN 2.745 nan 8.270 nan 0.000 0.435 114 G N 0.092 108.805 108.800 -0.145 0.000 2.491 114 G HA2 0.498 4.458 3.960 0.000 0.000 0.183 114 G HA3 0.498 4.458 3.960 0.000 0.000 0.183 114 G C -0.976 173.875 174.900 -0.081 0.000 1.221 114 G CA 0.619 45.650 45.100 -0.115 0.000 0.996 114 G HN 1.679 nan 8.290 nan 0.000 0.474 115 E N -1.899 118.255 120.200 -0.077 0.000 2.423 115 E HA 0.706 5.056 4.350 0.000 0.000 0.280 115 E C -2.117 174.504 176.600 0.034 0.000 1.030 115 E CA -1.006 55.381 56.400 -0.021 0.000 0.812 115 E CB 2.396 32.088 29.700 -0.013 0.000 1.313 115 E HN 1.339 nan 8.360 nan 0.000 0.456 116 Y N 1.836 122.091 120.300 -0.075 0.000 2.519 116 Y HA 0.406 4.956 4.550 0.000 0.000 0.336 116 Y C -0.926 174.980 175.900 0.010 0.000 1.089 116 Y CA -0.658 57.418 58.100 -0.041 0.000 1.025 116 Y CB 1.169 39.622 38.460 -0.013 0.000 1.318 116 Y HN 0.772 nan 8.280 nan 0.000 0.452 121 I N 3.138 123.710 120.570 0.004 0.000 2.339 121 I HA 0.537 4.707 4.170 0.000 0.000 0.290 121 I C -0.514 175.585 176.117 -0.031 0.000 0.994 121 I CA -0.001 61.298 61.300 -0.002 0.000 1.191 121 I CB 1.458 39.438 38.000 -0.034 0.000 1.343 121 I HN 0.466 nan 8.210 nan 0.000 0.458 122 D N 4.923 125.325 120.400 0.003 0.000 2.328 122 D HA 0.445 5.085 4.640 0.000 0.000 0.243 122 D C -0.984 175.362 176.300 0.077 0.000 1.324 122 D CA -0.144 53.874 54.000 0.030 0.000 0.966 122 D CB 1.019 41.872 40.800 0.088 0.000 1.324 122 D HN 0.520 nan 8.370 nan 0.000 0.549 128 T N 4.845 119.407 114.554 0.014 0.000 2.770 128 T HA 0.501 4.851 4.350 0.000 0.000 0.283 128 T C -0.280 174.389 174.700 -0.052 0.000 0.988 128 T CA -0.444 61.658 62.100 0.003 0.000 0.957 128 T CB 0.386 69.263 68.868 0.015 0.000 0.930 128 T HN 0.283 nan 8.240 nan 0.000 0.443 129 L N 3.118 124.326 121.223 -0.025 0.000 2.346 129 L HA 0.724 5.064 4.340 0.000 0.000 0.276 129 L C -0.525 176.326 176.870 -0.033 0.000 1.006 129 L CA -1.259 53.532 54.840 -0.081 0.000 0.817 129 L CB 1.890 43.908 42.059 -0.068 0.000 1.272 129 L HN 0.305 nan 8.230 nan 0.000 0.421 130 V N 4.055 123.948 119.914 -0.035 0.000 2.459 130 V HA 0.502 4.622 4.120 0.000 0.000 0.295 130 V C -0.245 175.844 176.094 -0.008 0.000 1.029 130 V CA -0.476 61.825 62.300 0.003 0.000 0.874 130 V CB 1.916 33.757 31.823 0.030 0.000 0.985 130 V HN 0.439 nan 8.190 nan 0.000 0.438 131 L N 5.706 126.959 121.223 0.050 0.000 2.362 131 L HA 0.652 4.992 4.340 0.000 0.000 0.271 131 L C -0.504 176.549 176.870 0.306 0.000 1.002 131 L CA -0.183 54.746 54.840 0.149 0.000 0.818 131 L CB 2.002 44.154 42.059 0.156 0.000 1.298 131 L HN 0.416 nan 8.230 nan 0.000 0.420 132 I N 1.786 122.501 120.570 0.241 0.000 2.466 132 I HA 0.321 4.492 4.170 0.000 0.000 0.289 132 I C -0.187 175.840 176.117 -0.150 0.000 1.026 132 I CA -0.856 60.499 61.300 0.092 0.000 1.078 132 I CB 2.046 40.045 38.000 -0.002 0.000 1.249 132 I HN 0.591 nan 8.210 nan 0.000 0.429 133 K N 6.200 126.223 120.400 -0.628 0.000 2.402 133 K HA 0.108 4.428 4.320 0.000 0.000 0.285 133 K C -0.070 176.250 176.600 -0.468 0.000 1.054 133 K CA -0.388 55.298 56.287 -1.003 0.000 1.001 133 K CB 0.625 32.296 32.500 -1.381 0.000 0.946 133 K HN 0.434 nan 8.250 nan 0.000 0.473 134 Q N 1.991 121.580 119.800 -0.350 0.000 2.316 134 Q HA 0.106 4.446 4.340 0.000 0.000 0.215 134 Q C 1.112 177.002 176.000 -0.184 0.000 1.020 134 Q CA 0.235 55.917 55.803 -0.202 0.000 0.970 134 Q CB 0.743 29.400 28.738 -0.136 0.000 1.187 134 Q HN 0.783 nan 8.270 nan 0.000 0.546 135 A N 1.104 123.850 122.820 -0.123 0.000 2.024 135 A HA -0.206 4.114 4.320 0.000 0.000 0.220 135 A C 1.091 178.620 177.584 -0.092 0.000 1.164 135 A CA 2.068 54.046 52.037 -0.099 0.000 0.643 135 A CB -0.442 18.516 19.000 -0.069 0.000 0.806 135 A HN 0.755 nan 8.150 nan 0.000 0.451 136 D N -2.789 117.558 120.400 -0.090 0.000 2.340 136 D HA 0.296 4.936 4.640 0.000 0.000 0.220 136 D C 1.192 177.439 176.300 -0.087 0.000 1.039 136 D CA 0.958 54.915 54.000 -0.071 0.000 0.866 136 D CB -0.424 40.346 40.800 -0.050 0.000 0.913 136 D HN 0.746 nan 8.370 nan 0.000 0.523 137 G N 0.163 108.877 108.800 -0.144 0.000 2.195 137 G HA2 -0.299 3.661 3.960 0.000 0.000 0.246 137 G HA3 -0.299 3.661 3.960 0.000 0.000 0.246 137 G C 0.307 175.071 174.900 -0.227 0.000 0.984 137 G CA -0.177 44.811 45.100 -0.187 0.000 0.633 137 G HN 0.428 nan 8.290 nan 0.000 0.525 138 R N -0.560 119.846 120.500 -0.155 0.000 2.490 138 R HA 0.404 4.744 4.340 0.000 0.000 0.280 138 R C -0.268 175.934 176.300 -0.163 0.000 1.077 138 R CA -0.362 55.693 56.100 -0.076 0.000 1.065 138 R CB 0.482 30.774 30.300 -0.012 0.000 1.003 138 R HN 0.258 nan 8.270 nan 0.000 0.470 139 W N 2.271 123.557 121.300 -0.024 0.000 2.315 139 W HA 0.296 4.956 4.660 0.000 0.000 0.316 139 W C 0.377 176.866 176.519 -0.050 0.000 1.211 139 W CA -0.176 57.147 57.345 -0.036 0.000 1.201 139 W CB 0.759 30.197 29.460 -0.036 0.000 1.184 139 W HN 0.110 nan 8.180 nan 0.000 0.544 140 K N 3.570 124.059 120.400 0.147 0.000 2.427 140 K HA 0.423 4.743 4.320 0.000 0.000 0.252 140 K C -0.847 175.755 176.600 0.004 0.000 0.931 140 K CA -1.103 55.208 56.287 0.040 0.000 0.793 140 K CB 2.392 34.887 32.500 -0.008 0.000 1.211 140 K HN 0.359 nan 8.250 nan 0.000 0.426 141 I N 2.568 123.076 120.570 -0.103 0.000 2.517 141 I HA -0.067 4.103 4.170 0.000 0.000 0.285 141 I C 1.598 177.617 176.117 -0.163 0.000 1.106 141 I CA 0.455 61.642 61.300 -0.189 0.000 1.402 141 I CB 0.697 38.444 38.000 -0.422 0.000 1.399 141 I HN 0.767 nan 8.210 nan 0.000 0.535 142 T N 0.868 115.356 114.554 -0.109 0.000 2.990 142 T HA 0.099 4.449 4.350 0.000 0.000 0.250 142 T C 0.233 174.891 174.700 -0.070 0.000 1.041 142 T CA 0.077 62.129 62.100 -0.080 0.000 1.010 142 T CB -0.048 68.797 68.868 -0.039 0.000 1.003 142 T HN 0.622 nan 8.240 nan 0.000 0.499 143 H N -0.033 118.904 119.070 -0.223 0.000 2.947 143 H HA 0.643 5.199 4.556 0.000 0.000 0.354 143 H C -2.061 173.074 175.328 -0.322 0.000 1.085 143 H CA -0.684 55.197 56.048 -0.278 0.000 1.253 143 H CB 2.044 31.649 29.762 -0.263 0.000 1.757 143 H HN 0.048 nan 8.280 nan 0.000 0.523 144 V N 5.363 124.666 119.914 -1.019 0.000 2.531 144 V HA 0.275 4.395 4.120 0.000 0.000 0.301 144 V C -0.708 174.790 176.094 -0.994 0.000 1.034 144 V CA -0.642 61.076 62.300 -0.969 0.000 0.865 144 V CB 1.512 32.685 31.823 -1.084 0.000 0.995 144 V HN 0.926 nan 8.190 nan 0.000 0.424 145 H N 4.379 123.006 119.070 -0.738 0.000 2.800 145 H HA 0.415 4.971 4.556 0.000 0.000 0.322 145 H C -1.605 173.637 175.328 -0.143 0.000 0.979 145 H CA -0.657 55.204 56.048 -0.313 0.000 1.277 145 H CB 0.921 30.645 29.762 -0.063 0.000 1.484 145 H HN 0.583 nan 8.280 nan 0.000 0.512 146 W N 3.913 125.400 121.300 0.310 0.000 2.520 146 W HA 0.378 5.038 4.660 0.000 0.000 0.323 146 W C -0.270 176.360 176.519 0.184 0.000 1.062 146 W CA -0.705 56.741 57.345 0.168 0.000 1.215 146 W CB 1.740 31.265 29.460 0.108 0.000 1.340 146 W HN 0.637 nan 8.180 nan 0.000 0.516 147 S N 0.000 115.884 115.700 0.307 0.000 2.498 147 S HA 0.000 4.470 4.470 0.000 0.000 0.327 147 S CA 0.000 58.306 58.200 0.178 0.000 1.107 147 S CB 0.000 63.274 63.200 0.123 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517