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 1zoy_1_D DATA FIRST_RESID 35 DATA SEQUENCE SSKAASLHWT GERVVSVLLL GLLPAAYLNP CSAMDYSLAA ALTLHGHWGI DATA SEQUENCE GQVVTDYVRG DALQKAAKAG LLALSAFTFA GLCYFNYHDV GICKAVAMLW DATA SEQUENCE KL 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.596 174.600 -0.006 0.000 1.055 35 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 35 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 36 S N 0.753 116.449 115.700 -0.005 0.000 2.562 36 S HA 0.314 4.784 4.470 -0.000 0.000 0.281 36 S C 0.133 174.730 174.600 -0.006 0.000 1.333 36 S CA 0.033 58.231 58.200 -0.003 0.000 1.052 36 S CB -0.052 63.147 63.200 -0.002 0.000 0.884 36 S HN 0.551 nan 8.310 nan 0.000 0.506 37 K N 3.186 123.585 120.400 -0.001 0.000 3.129 37 K HA 0.534 4.854 4.320 -0.000 0.000 0.224 37 K C 0.945 177.549 176.600 0.006 0.000 1.249 37 K CA -0.320 55.966 56.287 -0.002 0.000 1.177 37 K CB 0.358 32.858 32.500 0.001 0.000 1.393 37 K HN 0.426 nan 8.250 nan 0.000 0.459 38 A N 1.580 124.400 122.820 0.001 0.000 1.865 38 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 38 A C 2.465 180.057 177.584 0.014 0.000 1.191 38 A CA 1.954 53.993 52.037 0.003 0.000 0.623 38 A CB -0.804 18.187 19.000 -0.015 0.000 0.826 38 A HN 0.636 nan 8.150 nan 0.000 0.444 39 A N 0.321 123.142 122.820 0.001 0.000 1.883 39 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 39 A C 2.545 180.171 177.584 0.069 0.000 1.186 39 A CA 2.837 54.885 52.037 0.019 0.000 0.624 39 A CB -1.164 17.828 19.000 -0.013 0.000 0.822 39 A HN 1.050 nan 8.150 nan 0.000 0.444 40 S N 0.018 115.738 115.700 0.034 0.000 2.368 40 S HA -0.097 4.373 4.470 -0.000 0.000 0.225 40 S C 1.883 176.564 174.600 0.135 0.000 1.030 40 S CA 1.485 59.718 58.200 0.055 0.000 0.999 40 S CB -0.754 62.444 63.200 -0.004 0.000 0.844 40 S HN 0.430 nan 8.310 nan 0.000 0.459 41 L N 1.047 122.320 121.223 0.084 0.000 2.056 41 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 41 L C 3.032 179.917 176.870 0.026 0.000 1.078 41 L CA 1.823 56.702 54.840 0.065 0.000 0.749 41 L CB -0.797 41.288 42.059 0.043 0.000 0.901 41 L HN 0.522 nan 8.230 nan 0.000 0.433 42 H N -0.945 118.070 119.070 -0.092 0.000 2.353 42 H HA -0.279 4.277 4.556 -0.000 0.000 0.300 42 H C 2.135 177.310 175.328 -0.256 0.000 1.090 42 H CA 2.206 58.087 56.048 -0.279 0.000 1.327 42 H CB -0.147 29.441 29.762 -0.291 0.000 1.383 42 H HN 0.470 nan 8.280 nan 0.000 0.508 43 W N 2.346 123.485 121.300 -0.268 0.000 2.335 43 W HA -0.246 4.414 4.660 -0.000 0.000 0.311 43 W C 2.735 179.113 176.519 -0.235 0.000 1.213 43 W CA 3.302 60.494 57.345 -0.255 0.000 1.274 43 W CB -0.596 28.797 29.460 -0.113 0.000 1.148 43 W HN 0.296 nan 8.180 nan 0.000 0.498 44 T N -2.117 112.447 114.554 0.015 0.000 2.746 44 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 44 T C 2.037 176.606 174.700 -0.218 0.000 1.039 44 T CA 1.521 63.547 62.100 -0.124 0.000 1.142 44 T CB -1.527 67.387 68.868 0.077 0.000 0.866 44 T HN 0.278 nan 8.240 nan 0.000 0.444 45 G N 1.755 110.419 108.800 -0.226 0.000 2.476 45 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 45 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 45 G C 1.493 176.335 174.900 -0.097 0.000 1.164 45 G CA 1.029 46.027 45.100 -0.171 0.000 0.768 45 G HN 0.641 nan 8.290 nan 0.000 0.560 46 E N 0.127 120.080 120.200 -0.412 0.000 2.070 46 E HA -0.167 4.183 4.350 -0.000 0.000 0.197 46 E C 2.856 179.395 176.600 -0.103 0.000 1.004 46 E CA 0.935 57.236 56.400 -0.164 0.000 0.805 46 E CB -0.096 29.343 29.700 -0.435 0.000 0.744 46 E HN 0.214 nan 8.360 nan 0.000 0.451 47 R N 0.635 120.939 120.500 -0.327 0.000 2.083 47 R HA -0.124 4.216 4.340 -0.000 0.000 0.237 47 R C 2.496 178.730 176.300 -0.110 0.000 1.137 47 R CA 0.915 56.847 56.100 -0.280 0.000 0.951 47 R CB -1.338 28.688 30.300 -0.456 0.000 0.851 47 R HN 0.143 nan 8.270 nan 0.000 0.434 48 V N 1.767 121.636 119.914 -0.075 0.000 2.231 48 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 48 V C 2.647 178.757 176.094 0.027 0.000 1.054 48 V CA 2.226 64.520 62.300 -0.010 0.000 1.015 48 V CB -0.858 30.977 31.823 0.019 0.000 0.638 48 V HN 0.299 nan 8.190 nan 0.000 0.444 49 V N -2.682 117.288 119.914 0.094 0.000 2.913 49 V HA -0.124 3.996 4.120 -0.000 0.000 0.260 49 V C 2.177 178.298 176.094 0.044 0.000 1.098 49 V CA 2.102 64.448 62.300 0.076 0.000 1.121 49 V CB -0.429 31.452 31.823 0.096 0.000 0.714 49 V HN 0.445 nan 8.190 nan 0.000 0.487 50 S N 1.066 116.805 115.700 0.065 0.000 2.371 50 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 50 S C 1.983 176.543 174.600 -0.066 0.000 1.029 50 S CA 1.654 59.849 58.200 -0.007 0.000 0.978 50 S CB -0.050 63.173 63.200 0.039 0.000 0.833 50 S HN 0.888 nan 8.310 nan 0.000 0.466 51 V N -0.555 119.333 119.914 -0.043 0.000 2.591 51 V HA 0.035 4.155 4.120 -0.000 0.000 0.249 51 V C 2.011 178.081 176.094 -0.040 0.000 1.053 51 V CA 0.943 63.217 62.300 -0.043 0.000 1.068 51 V CB -0.732 31.072 31.823 -0.033 0.000 0.689 51 V HN 0.256 nan 8.190 nan 0.000 0.462 52 L N -0.070 121.133 121.223 -0.033 0.000 2.005 52 L HA 0.027 4.367 4.340 -0.000 0.000 0.207 52 L C 2.347 179.190 176.870 -0.046 0.000 1.072 52 L CA 2.146 56.969 54.840 -0.028 0.000 0.744 52 L CB -1.117 40.933 42.059 -0.015 0.000 0.895 52 L HN 0.459 nan 8.230 nan 0.000 0.433 53 L N -1.222 119.954 121.223 -0.078 0.000 2.353 53 L HA -0.140 4.200 4.340 -0.000 0.000 0.220 53 L C 2.059 178.867 176.870 -0.103 0.000 1.133 53 L CA 1.310 56.084 54.840 -0.109 0.000 0.798 53 L CB -0.546 41.389 42.059 -0.206 0.000 0.922 53 L HN 0.285 nan 8.230 nan 0.000 0.445 54 L N -0.952 120.217 121.223 -0.090 0.000 2.209 54 L HA 0.225 4.565 4.340 -0.000 0.000 0.207 54 L C 2.183 179.025 176.870 -0.046 0.000 1.094 54 L CA 1.709 56.506 54.840 -0.072 0.000 0.790 54 L CB -1.007 41.014 42.059 -0.063 0.000 0.932 54 L HN 0.203 nan 8.230 nan 0.000 0.447 55 G N -0.921 107.857 108.800 -0.036 0.000 2.551 55 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.216 55 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.216 55 G C 1.477 176.368 174.900 -0.015 0.000 1.137 55 G CA 0.483 45.571 45.100 -0.021 0.000 0.798 55 G HN 0.377 nan 8.290 nan 0.000 0.536 56 L N 0.062 121.272 121.223 -0.022 0.000 2.044 56 L HA 0.060 4.400 4.340 -0.000 0.000 0.205 56 L C 2.841 179.704 176.870 -0.012 0.000 1.075 56 L CA 0.466 55.298 54.840 -0.014 0.000 0.747 56 L CB -0.477 41.572 42.059 -0.017 0.000 0.903 56 L HN 0.156 nan 8.230 nan 0.000 0.435 57 L N -0.179 121.028 121.223 -0.028 0.000 1.997 57 L HA -0.225 4.115 4.340 -0.000 0.000 0.216 57 L C -0.002 176.868 176.870 -0.001 0.000 1.074 57 L CA 1.868 56.690 54.840 -0.029 0.000 0.763 57 L CB -2.210 39.817 42.059 -0.053 0.000 0.890 57 L HN 0.260 nan 8.230 nan 0.000 0.434 58 P HA -0.125 nan 4.420 nan 0.000 0.214 58 P C 1.626 178.973 177.300 0.078 0.000 1.162 58 P CA 1.723 64.845 63.100 0.037 0.000 0.879 58 P CB -0.064 31.644 31.700 0.014 0.000 0.786 59 A N 0.364 123.207 122.820 0.039 0.000 1.903 59 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 59 A C 2.334 179.934 177.584 0.027 0.000 1.191 59 A CA 2.639 54.694 52.037 0.029 0.000 0.638 59 A CB -1.790 17.218 19.000 0.013 0.000 0.823 59 A HN 0.220 nan 8.150 nan 0.000 0.451 60 A N -2.368 120.468 122.820 0.027 0.000 2.121 60 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 60 A C 2.004 179.604 177.584 0.027 0.000 1.154 60 A CA 1.583 53.627 52.037 0.012 0.000 0.679 60 A CB -0.568 18.433 19.000 0.002 0.000 0.795 60 A HN 0.796 nan 8.150 nan 0.000 0.458 61 Y N 0.276 120.543 120.300 -0.056 0.000 2.201 61 Y HA 0.046 4.596 4.550 -0.000 0.000 0.292 61 Y C 1.847 177.723 175.900 -0.041 0.000 1.119 61 Y CA 1.419 59.483 58.100 -0.060 0.000 1.127 61 Y CB -0.295 38.127 38.460 -0.064 0.000 1.019 61 Y HN 0.161 nan 8.280 nan 0.000 0.514 62 L N 0.231 121.416 121.223 -0.064 0.000 2.131 62 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 62 L C 0.325 177.105 176.870 -0.149 0.000 1.092 62 L CA 1.712 56.470 54.840 -0.138 0.000 0.759 62 L CB -0.551 41.516 42.059 0.014 0.000 0.903 62 L HN 0.273 nan 8.230 nan 0.000 0.435 63 N N -0.463 118.178 118.700 -0.097 0.000 2.750 63 N HA 0.262 5.002 4.740 -0.000 0.000 0.253 63 N C -2.743 172.725 175.510 -0.069 0.000 1.408 63 N CA -1.440 51.563 53.050 -0.079 0.000 0.780 63 N CB 1.097 39.559 38.487 -0.042 0.000 1.191 63 N HN -0.189 nan 8.380 nan 0.000 0.511 64 P HA 0.254 nan 4.420 nan 0.000 0.276 64 P C -0.685 176.581 177.300 -0.057 0.000 1.235 64 P CA -0.370 62.687 63.100 -0.072 0.000 0.772 64 P CB 0.438 32.085 31.700 -0.089 0.000 0.871 65 C N -0.104 119.169 119.300 -0.045 0.000 3.292 65 C HA 0.405 4.865 4.460 -0.000 0.000 0.338 65 C C 1.834 176.802 174.990 -0.037 0.000 1.323 65 C CA -0.438 58.557 59.018 -0.037 0.000 1.232 65 C CB 0.981 28.708 27.740 -0.020 0.000 1.517 65 C HN 0.441 nan 8.230 nan 0.000 0.470 66 S N 0.499 116.180 115.700 -0.031 0.000 2.402 66 S HA -0.127 4.343 4.470 -0.000 0.000 0.233 66 S C 1.993 176.625 174.600 0.053 0.000 1.030 66 S CA 2.639 60.817 58.200 -0.038 0.000 1.003 66 S CB -0.507 62.711 63.200 0.030 0.000 0.813 66 S HN 1.514 nan 8.310 nan 0.000 0.477 67 A N 0.953 123.834 122.820 0.101 0.000 1.858 67 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 67 A C 2.148 179.803 177.584 0.119 0.000 1.190 67 A CA 1.960 54.090 52.037 0.154 0.000 0.617 67 A CB -0.808 18.244 19.000 0.087 0.000 0.827 67 A HN 0.564 nan 8.150 nan 0.000 0.443 68 M N 0.269 119.897 119.600 0.047 0.000 2.106 68 M HA -0.172 4.308 4.480 -0.000 0.000 0.259 68 M C 1.267 177.573 176.300 0.010 0.000 1.068 68 M CA 1.949 57.264 55.300 0.025 0.000 1.100 68 M CB -0.610 31.989 32.600 -0.002 0.000 1.351 68 M HN 0.422 nan 8.290 nan 0.000 0.404 69 D N -1.534 118.833 120.400 -0.055 0.000 2.218 69 D HA -0.180 4.460 4.640 -0.000 0.000 0.204 69 D C 1.810 178.026 176.300 -0.141 0.000 0.976 69 D CA 1.421 55.342 54.000 -0.133 0.000 0.853 69 D CB -0.205 40.446 40.800 -0.248 0.000 0.939 69 D HN 0.507 nan 8.370 nan 0.000 0.481 70 Y N 1.064 121.399 120.300 0.058 0.000 2.201 70 Y HA -0.148 4.402 4.550 -0.000 0.000 0.292 70 Y C 2.881 178.856 175.900 0.125 0.000 1.119 70 Y CA 1.010 59.161 58.100 0.085 0.000 1.127 70 Y CB -0.175 38.326 38.460 0.069 0.000 1.019 70 Y HN -0.055 nan 8.280 nan 0.000 0.514 71 S N 0.155 116.004 115.700 0.248 0.000 2.400 71 S HA -0.206 4.264 4.470 -0.000 0.000 0.232 71 S C 1.870 176.538 174.600 0.112 0.000 1.025 71 S CA 1.264 59.556 58.200 0.153 0.000 0.993 71 S CB -0.821 62.435 63.200 0.095 0.000 0.808 71 S HN 0.329 nan 8.310 nan 0.000 0.478 72 L N 1.666 122.944 121.223 0.092 0.000 2.201 72 L HA 0.245 4.585 4.340 -0.000 0.000 0.212 72 L C 2.564 179.486 176.870 0.085 0.000 1.105 72 L CA 1.312 56.184 54.840 0.054 0.000 0.775 72 L CB -1.060 41.012 42.059 0.021 0.000 0.913 72 L HN 0.402 nan 8.230 nan 0.000 0.440 73 A N -1.224 121.692 122.820 0.161 0.000 1.975 73 A HA 0.140 4.460 4.320 -0.000 0.000 0.215 73 A C 2.391 180.190 177.584 0.359 0.000 1.170 73 A CA 1.090 53.276 52.037 0.249 0.000 0.656 73 A CB -0.746 18.409 19.000 0.259 0.000 0.821 73 A HN 0.447 nan 8.150 nan 0.000 0.449 74 A N 0.324 123.339 122.820 0.325 0.000 1.835 74 A HA 0.163 4.483 4.320 -0.000 0.000 0.215 74 A C 2.538 180.059 177.584 -0.104 0.000 1.199 74 A CA 2.187 54.222 52.037 -0.003 0.000 0.615 74 A CB -1.253 17.739 19.000 -0.012 0.000 0.838 74 A HN 1.045 nan 8.150 nan 0.000 0.444 75 A N -0.993 121.803 122.820 -0.041 0.000 1.908 75 A HA -0.063 4.256 4.320 -0.000 0.000 0.218 75 A C 2.100 179.667 177.584 -0.029 0.000 1.181 75 A CA 1.829 53.830 52.037 -0.060 0.000 0.627 75 A CB -0.637 18.340 19.000 -0.038 0.000 0.818 75 A HN 0.460 nan 8.150 nan 0.000 0.445 76 L N 0.351 121.578 121.223 0.007 0.000 2.046 76 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 76 L C 2.911 179.811 176.870 0.050 0.000 1.077 76 L CA 2.708 57.567 54.840 0.031 0.000 0.747 76 L CB -0.906 41.178 42.059 0.041 0.000 0.896 76 L HN 0.666 nan 8.230 nan 0.000 0.432 77 T N -4.038 110.535 114.554 0.031 0.000 2.894 77 T HA -0.097 4.253 4.350 -0.000 0.000 0.258 77 T C 2.016 176.662 174.700 -0.089 0.000 1.043 77 T CA 0.807 62.916 62.100 0.014 0.000 1.141 77 T CB -0.638 68.271 68.868 0.068 0.000 0.873 77 T HN 0.239 nan 8.240 nan 0.000 0.449 78 L N 0.608 121.694 121.223 -0.227 0.000 1.943 78 L HA -0.149 4.191 4.340 -0.000 0.000 0.215 78 L C 2.817 179.459 176.870 -0.380 0.000 1.074 78 L CA 2.485 57.052 54.840 -0.456 0.000 0.759 78 L CB -0.649 41.053 42.059 -0.596 0.000 0.888 78 L HN 0.391 nan 8.230 nan 0.000 0.433 79 H N -0.638 118.259 119.070 -0.288 0.000 2.362 79 H HA -0.213 4.343 4.556 -0.000 0.000 0.294 79 H C 1.853 177.176 175.328 -0.008 0.000 1.113 79 H CA 2.180 58.170 56.048 -0.097 0.000 1.253 79 H CB -0.391 29.342 29.762 -0.048 0.000 1.363 79 H HN 0.469 nan 8.280 nan 0.000 0.494 80 G N -1.836 106.987 108.800 0.039 0.000 2.421 80 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 80 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 80 G C 1.568 176.482 174.900 0.022 0.000 1.143 80 G CA 0.868 45.987 45.100 0.032 0.000 0.784 80 G HN 0.575 nan 8.290 nan 0.000 0.541 81 H N -0.652 118.367 119.070 -0.085 0.000 2.299 81 H HA -0.066 4.490 4.556 -0.000 0.000 0.302 81 H C 2.184 177.566 175.328 0.090 0.000 1.078 81 H CA 1.728 57.751 56.048 -0.042 0.000 1.323 81 H CB -0.217 29.460 29.762 -0.140 0.000 1.381 81 H HN 0.321 nan 8.280 nan 0.000 0.498 82 W N 0.891 122.137 121.300 -0.089 0.000 2.374 82 W HA 0.039 4.699 4.660 -0.000 0.000 0.288 82 W C 2.652 179.067 176.519 -0.174 0.000 1.218 82 W CA 1.257 58.533 57.345 -0.114 0.000 1.245 82 W CB -1.234 28.190 29.460 -0.060 0.000 1.126 82 W HN 0.419 nan 8.180 nan 0.000 0.545 83 G N 0.651 109.441 108.800 -0.016 0.000 2.453 83 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.215 83 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.215 83 G C 1.377 176.242 174.900 -0.058 0.000 1.201 83 G CA 1.276 46.319 45.100 -0.094 0.000 0.784 83 G HN 0.010 nan 8.290 nan 0.000 0.545 84 I N 2.187 122.727 120.570 -0.051 0.000 2.361 84 I HA -0.093 4.077 4.170 -0.000 0.000 0.251 84 I C 2.997 179.069 176.117 -0.075 0.000 1.133 84 I CA 1.157 62.429 61.300 -0.047 0.000 1.413 84 I CB -1.680 36.307 38.000 -0.021 0.000 1.073 84 I HN 0.232 nan 8.210 nan 0.000 0.424 85 G N 0.854 109.593 108.800 -0.101 0.000 2.491 85 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 85 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 85 G C 1.507 176.361 174.900 -0.076 0.000 1.180 85 G CA 0.419 45.456 45.100 -0.104 0.000 0.774 85 G HN 0.341 nan 8.290 nan 0.000 0.562 86 Q N 0.112 119.877 119.800 -0.058 0.000 2.124 86 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 86 Q C 2.962 178.868 176.000 -0.156 0.000 0.977 86 Q CA 1.075 56.832 55.803 -0.077 0.000 0.850 86 Q CB -0.782 27.924 28.738 -0.053 0.000 0.901 86 Q HN 0.429 nan 8.270 nan 0.000 0.429 87 V N 0.268 120.079 119.914 -0.173 0.000 2.515 87 V HA -0.169 3.951 4.120 -0.000 0.000 0.250 87 V C 2.412 178.342 176.094 -0.274 0.000 1.058 87 V CA 1.038 63.158 62.300 -0.300 0.000 1.064 87 V CB -0.436 31.288 31.823 -0.165 0.000 0.675 87 V HN 0.084 nan 8.190 nan 0.000 0.461 88 V N 0.620 120.458 119.914 -0.127 0.000 2.283 88 V HA -0.231 3.889 4.120 -0.000 0.000 0.243 88 V C 2.899 178.957 176.094 -0.060 0.000 1.039 88 V CA 2.572 64.836 62.300 -0.059 0.000 1.016 88 V CB -0.829 30.974 31.823 -0.034 0.000 0.650 88 V HN 0.794 nan 8.190 nan 0.000 0.449 89 T N -1.941 112.567 114.554 -0.076 0.000 2.897 89 T HA -0.237 4.113 4.350 -0.000 0.000 0.271 89 T C 1.453 176.116 174.700 -0.061 0.000 1.084 89 T CA 2.024 64.090 62.100 -0.057 0.000 1.123 89 T CB -0.429 68.403 68.868 -0.060 0.000 0.865 89 T HN 0.430 nan 8.240 nan 0.000 0.496 90 D N 0.022 120.338 120.400 -0.139 0.000 2.091 90 D HA 0.057 4.697 4.640 -0.000 0.000 0.199 90 D C 1.649 177.955 176.300 0.010 0.000 0.980 90 D CA 1.266 55.163 54.000 -0.172 0.000 0.831 90 D CB -0.229 40.287 40.800 -0.474 0.000 0.987 90 D HN 0.670 nan 8.370 nan 0.000 0.460 91 Y N -0.499 119.802 120.300 0.003 0.000 2.509 91 Y HA 0.194 4.744 4.550 -0.000 0.000 0.270 91 Y C 0.537 176.438 175.900 0.001 0.000 1.103 91 Y CA -0.474 57.628 58.100 0.003 0.000 1.278 91 Y CB 0.885 39.348 38.460 0.004 0.000 1.087 91 Y HN -0.283 nan 8.280 nan 0.000 0.542 92 V N 3.871 123.870 119.914 0.143 0.000 2.353 92 V HA 0.179 4.299 4.120 -0.000 0.000 0.264 92 V C -0.135 175.992 176.094 0.055 0.000 1.049 92 V CA -0.619 61.731 62.300 0.083 0.000 0.896 92 V CB 0.157 32.014 31.823 0.056 0.000 1.025 92 V HN 0.148 nan 8.190 nan 0.000 0.475 93 R N 3.795 124.325 120.500 0.050 0.000 2.254 93 R HA 0.718 5.058 4.340 -0.000 0.000 0.318 93 R C 0.434 176.748 176.300 0.023 0.000 1.031 93 R CA -0.039 56.081 56.100 0.034 0.000 0.905 93 R CB 1.311 31.630 30.300 0.032 0.000 1.050 93 R HN 1.019 nan 8.270 nan 0.000 0.456 94 G N 2.189 110.999 108.800 0.016 0.000 2.764 94 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.678 94 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.678 94 G C 0.207 175.113 174.900 0.010 0.000 1.341 94 G CA -0.311 44.796 45.100 0.012 0.000 0.836 94 G HN 0.515 nan 8.290 nan 0.000 0.632 95 D N 0.992 121.396 120.400 0.007 0.000 2.092 95 D HA -0.128 4.512 4.640 -0.000 0.000 0.193 95 D C 2.608 178.912 176.300 0.008 0.000 0.994 95 D CA 2.471 56.474 54.000 0.006 0.000 0.828 95 D CB -0.299 40.504 40.800 0.004 0.000 0.963 95 D HN 1.021 nan 8.370 nan 0.000 0.450 96 A N 1.268 124.093 122.820 0.008 0.000 1.859 96 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 96 A C 2.747 180.338 177.584 0.012 0.000 1.242 96 A CA 2.306 54.349 52.037 0.009 0.000 0.661 96 A CB -1.308 17.698 19.000 0.009 0.000 0.842 96 A HN 0.393 nan 8.150 nan 0.000 0.455 97 L N -1.248 119.983 121.223 0.013 0.000 1.971 97 L HA -0.309 4.031 4.340 -0.000 0.000 0.215 97 L C 3.006 179.886 176.870 0.017 0.000 1.072 97 L CA 2.210 57.060 54.840 0.016 0.000 0.758 97 L CB -0.738 41.333 42.059 0.019 0.000 0.889 97 L HN 0.675 nan 8.230 nan 0.000 0.433 98 Q N 0.342 120.151 119.800 0.016 0.000 2.112 98 Q HA -0.306 4.034 4.340 -0.000 0.000 0.206 98 Q C 2.281 178.289 176.000 0.012 0.000 0.987 98 Q CA 2.114 57.925 55.803 0.012 0.000 0.858 98 Q CB -0.057 28.685 28.738 0.006 0.000 0.905 98 Q HN 0.296 nan 8.270 nan 0.000 0.420 99 K N -0.604 119.803 120.400 0.012 0.000 2.032 99 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 99 K C 1.922 178.535 176.600 0.021 0.000 1.048 99 K CA 1.293 57.589 56.287 0.014 0.000 0.927 99 K CB -0.240 32.267 32.500 0.012 0.000 0.712 99 K HN 0.302 nan 8.250 nan 0.000 0.441 100 A N 1.063 123.895 122.820 0.020 0.000 1.855 100 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 100 A C 2.360 179.960 177.584 0.027 0.000 1.191 100 A CA 1.885 53.936 52.037 0.022 0.000 0.613 100 A CB -1.034 17.977 19.000 0.018 0.000 0.829 100 A HN 0.475 nan 8.150 nan 0.000 0.442 101 A N -0.074 122.760 122.820 0.025 0.000 1.884 101 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 101 A C 2.103 179.706 177.584 0.033 0.000 1.197 101 A CA 2.210 54.263 52.037 0.027 0.000 0.637 101 A CB -0.536 18.478 19.000 0.023 0.000 0.827 101 A HN 0.399 nan 8.150 nan 0.000 0.450 102 K N -0.358 120.059 120.400 0.029 0.000 2.063 102 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 102 K C 2.293 178.938 176.600 0.076 0.000 1.048 102 K CA 1.420 57.731 56.287 0.040 0.000 0.928 102 K CB -0.836 31.682 32.500 0.030 0.000 0.713 102 K HN 0.516 nan 8.250 nan 0.000 0.442 103 A N 0.984 123.841 122.820 0.062 0.000 1.858 103 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 103 A C 2.532 180.161 177.584 0.076 0.000 1.190 103 A CA 2.096 54.174 52.037 0.069 0.000 0.617 103 A CB -1.142 17.887 19.000 0.049 0.000 0.827 103 A HN 0.389 nan 8.150 nan 0.000 0.443 104 G N -0.399 108.436 108.800 0.058 0.000 2.432 104 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.219 104 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.219 104 G C 1.469 176.414 174.900 0.075 0.000 1.135 104 G CA 1.186 46.316 45.100 0.051 0.000 0.767 104 G HN 0.491 nan 8.290 nan 0.000 0.550 105 L N 0.146 121.425 121.223 0.094 0.000 2.017 105 L HA 0.103 4.443 4.340 -0.000 0.000 0.208 105 L C 2.508 179.516 176.870 0.230 0.000 1.073 105 L CA 1.486 56.406 54.840 0.134 0.000 0.745 105 L CB -0.643 41.471 42.059 0.092 0.000 0.894 105 L HN 0.166 nan 8.230 nan 0.000 0.432 106 L N -0.122 121.252 121.223 0.250 0.000 2.042 106 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 106 L C 2.495 179.441 176.870 0.126 0.000 1.076 106 L CA 2.016 56.976 54.840 0.200 0.000 0.749 106 L CB -1.051 41.099 42.059 0.151 0.000 0.893 106 L HN 0.352 nan 8.230 nan 0.000 0.432 107 A N -0.559 122.349 122.820 0.147 0.000 1.834 107 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 107 A C 2.327 180.064 177.584 0.256 0.000 1.203 107 A CA 2.069 54.231 52.037 0.207 0.000 0.621 107 A CB -1.219 17.856 19.000 0.125 0.000 0.841 107 A HN 0.450 nan 8.150 nan 0.000 0.446 108 L N -0.097 121.213 121.223 0.146 0.000 2.064 108 L HA -0.279 4.061 4.340 -0.000 0.000 0.216 108 L C 2.768 179.744 176.870 0.177 0.000 1.077 108 L CA 2.045 56.963 54.840 0.130 0.000 0.766 108 L CB -0.271 41.840 42.059 0.085 0.000 0.890 108 L HN 0.448 nan 8.230 nan 0.000 0.435 109 S N -0.624 115.170 115.700 0.158 0.000 2.368 109 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 109 S C 2.030 176.692 174.600 0.104 0.000 1.029 109 S CA 1.059 59.321 58.200 0.102 0.000 0.988 109 S CB -0.259 62.925 63.200 -0.026 0.000 0.838 109 S HN 0.616 nan 8.310 nan 0.000 0.462 110 A N 1.087 123.975 122.820 0.112 0.000 1.858 110 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 110 A C 1.812 179.455 177.584 0.099 0.000 1.190 110 A CA 1.342 53.434 52.037 0.091 0.000 0.617 110 A CB -0.969 18.064 19.000 0.055 0.000 0.827 110 A HN 0.458 nan 8.150 nan 0.000 0.443 111 F N 0.645 120.623 119.950 0.046 0.000 2.365 111 F HA -0.088 4.439 4.527 -0.000 0.000 0.300 111 F C 2.599 178.428 175.800 0.047 0.000 1.090 111 F CA 1.660 59.680 58.000 0.034 0.000 1.408 111 F CB -0.512 38.498 39.000 0.018 0.000 1.060 111 F HN 0.150 nan 8.300 nan 0.000 0.534 112 T N -0.592 114.104 114.554 0.236 0.000 2.809 112 T HA -0.138 4.212 4.350 -0.000 0.000 0.260 112 T C 1.736 176.545 174.700 0.182 0.000 1.039 112 T CA 0.889 63.094 62.100 0.175 0.000 1.141 112 T CB -0.503 68.456 68.868 0.152 0.000 0.869 112 T HN 0.186 nan 8.240 nan 0.000 0.437 113 F N 2.366 122.335 119.950 0.031 0.000 2.146 113 F HA 0.126 4.653 4.527 -0.000 0.000 0.298 113 F C 2.371 178.198 175.800 0.046 0.000 1.096 113 F CA 0.690 58.704 58.000 0.023 0.000 1.275 113 F CB -0.758 38.232 39.000 -0.017 0.000 1.008 113 F HN 0.125 nan 8.300 nan 0.000 0.480 114 A N 0.318 123.115 122.820 -0.038 0.000 1.858 114 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 114 A C 2.544 180.098 177.584 -0.050 0.000 1.190 114 A CA 1.677 53.631 52.037 -0.138 0.000 0.617 114 A CB -1.805 17.111 19.000 -0.140 0.000 0.827 114 A HN 0.472 nan 8.150 nan 0.000 0.443 115 G N -0.316 108.498 108.800 0.024 0.000 2.475 115 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.220 115 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.220 115 G C 1.537 176.531 174.900 0.156 0.000 1.125 115 G CA 1.130 46.294 45.100 0.106 0.000 0.755 115 G HN 0.434 nan 8.290 nan 0.000 0.565 116 L N -0.202 121.055 121.223 0.056 0.000 2.072 116 L HA -0.048 4.292 4.340 -0.000 0.000 0.205 116 L C 2.999 179.908 176.870 0.065 0.000 1.079 116 L CA 0.617 55.489 54.840 0.053 0.000 0.752 116 L CB -0.453 41.617 42.059 0.018 0.000 0.906 116 L HN 0.242 nan 8.230 nan 0.000 0.436 117 C N -1.175 118.075 119.300 -0.083 0.000 2.440 117 C HA -0.207 4.253 4.460 -0.000 0.000 0.278 117 C C 2.713 177.818 174.990 0.191 0.000 1.295 117 C CA 0.292 59.323 59.018 0.021 0.000 1.738 117 C CB -0.798 26.802 27.740 -0.233 0.000 1.987 117 C HN 0.515 nan 8.230 nan 0.000 0.492 118 Y N 0.695 121.047 120.300 0.087 0.000 2.097 118 Y HA -0.238 4.312 4.550 -0.000 0.000 0.282 118 Y C 2.254 178.309 175.900 0.259 0.000 1.152 118 Y CA 1.883 60.103 58.100 0.199 0.000 1.136 118 Y CB -0.863 37.690 38.460 0.156 0.000 0.975 118 Y HN 0.329 nan 8.280 nan 0.000 0.498 119 F N 1.367 121.388 119.950 0.120 0.000 2.161 119 F HA -0.275 4.252 4.527 -0.000 0.000 0.300 119 F C 1.983 177.733 175.800 -0.083 0.000 1.089 119 F CA 2.120 60.122 58.000 0.002 0.000 1.282 119 F CB -0.476 38.551 39.000 0.045 0.000 1.010 119 F HN 0.123 nan 8.300 nan 0.000 0.485 120 N N -1.238 117.476 118.700 0.024 0.000 2.396 120 N HA -0.170 4.570 4.740 -0.000 0.000 0.180 120 N C 1.486 176.910 175.510 -0.143 0.000 1.028 120 N CA 0.996 53.928 53.050 -0.196 0.000 0.893 120 N CB -0.487 37.677 38.487 -0.539 0.000 0.967 120 N HN 0.395 nan 8.380 nan 0.000 0.440 121 Y N 1.180 121.365 120.300 -0.191 0.000 2.186 121 Y HA 0.084 4.634 4.550 -0.000 0.000 0.286 121 Y C 1.732 177.359 175.900 -0.456 0.000 1.109 121 Y CA 1.184 59.133 58.100 -0.253 0.000 1.099 121 Y CB -0.348 37.976 38.460 -0.228 0.000 1.030 121 Y HN 0.114 nan 8.280 nan 0.000 0.495 122 H N 0.538 119.412 119.070 -0.326 0.000 2.669 122 H HA 0.165 4.721 4.556 -0.000 0.000 0.297 122 H C -0.469 174.572 175.328 -0.479 0.000 1.071 122 H CA 0.645 56.407 56.048 -0.476 0.000 1.182 122 H CB -0.149 29.175 29.762 -0.730 0.000 1.343 122 H HN 0.369 nan 8.280 nan 0.000 0.582 123 D N -1.736 118.396 120.400 -0.448 0.000 2.851 123 D HA 0.003 4.643 4.640 -0.000 0.000 0.339 123 D C 1.413 177.367 176.300 -0.576 0.000 1.347 123 D CA -0.557 53.101 54.000 -0.569 0.000 0.888 123 D CB 1.337 41.561 40.800 -0.959 0.000 1.431 123 D HN -0.152 nan 8.370 nan 0.000 0.509 124 V N 0.269 119.816 119.914 -0.611 0.000 2.278 124 V HA 0.088 4.208 4.120 -0.000 0.000 0.251 124 V C 1.320 177.226 176.094 -0.314 0.000 1.062 124 V CA 2.177 64.254 62.300 -0.372 0.000 1.038 124 V CB -1.131 30.563 31.823 -0.215 0.000 0.646 124 V HN 0.902 nan 8.190 nan 0.000 0.447 125 G N -1.115 107.438 108.800 -0.412 0.000 2.770 125 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.686 125 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.686 125 G C 0.136 175.192 174.900 0.259 0.000 1.180 125 G CA -0.246 44.804 45.100 -0.083 0.000 0.767 125 G HN 0.690 nan 8.290 nan 0.000 0.646 126 I N -0.890 119.853 120.570 0.288 0.000 2.194 126 I HA -0.209 3.961 4.170 -0.000 0.000 0.246 126 I C 2.630 178.794 176.117 0.079 0.000 1.093 126 I CA 2.050 63.454 61.300 0.173 0.000 1.355 126 I CB -1.149 36.867 38.000 0.026 0.000 1.046 126 I HN 0.542 nan 8.210 nan 0.000 0.413 127 C N 1.331 120.644 119.300 0.022 0.000 2.386 127 C HA -0.200 4.260 4.460 -0.000 0.000 0.279 127 C C 2.892 177.883 174.990 0.001 0.000 1.208 127 C CA 1.877 60.888 59.018 -0.012 0.000 1.747 127 C CB -1.007 26.712 27.740 -0.035 0.000 2.046 127 C HN 0.568 nan 8.230 nan 0.000 0.453 128 K N 1.083 121.486 120.400 0.006 0.000 2.209 128 K HA -0.022 4.298 4.320 -0.000 0.000 0.204 128 K C 1.847 178.481 176.600 0.057 0.000 1.048 128 K CA 1.546 57.839 56.287 0.010 0.000 0.940 128 K CB -0.413 32.075 32.500 -0.021 0.000 0.729 128 K HN 0.455 nan 8.250 nan 0.000 0.451 129 A N -0.275 122.614 122.820 0.116 0.000 1.897 129 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 129 A C 2.230 179.885 177.584 0.118 0.000 1.181 129 A CA 1.546 53.687 52.037 0.174 0.000 0.620 129 A CB -0.580 18.615 19.000 0.324 0.000 0.821 129 A HN 0.097 nan 8.150 nan 0.000 0.443 130 V N -0.004 119.944 119.914 0.057 0.000 2.261 130 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 130 V C 3.073 179.191 176.094 0.040 0.000 1.047 130 V CA 1.915 64.209 62.300 -0.010 0.000 1.015 130 V CB -1.360 30.380 31.823 -0.137 0.000 0.642 130 V HN 0.613 nan 8.190 nan 0.000 0.446 131 A N -0.272 122.564 122.820 0.028 0.000 1.859 131 A HA -0.321 3.999 4.320 -0.000 0.000 0.217 131 A C 2.264 179.937 177.584 0.149 0.000 1.198 131 A CA 2.710 54.791 52.037 0.073 0.000 0.629 131 A CB -0.633 18.387 19.000 0.033 0.000 0.830 131 A HN 0.482 nan 8.150 nan 0.000 0.446 132 M N -1.461 118.208 119.600 0.116 0.000 2.082 132 M HA -0.204 4.276 4.480 -0.000 0.000 0.258 132 M C 2.219 178.618 176.300 0.164 0.000 1.071 132 M CA 2.013 57.383 55.300 0.117 0.000 1.103 132 M CB -0.567 32.088 32.600 0.092 0.000 1.307 132 M HN 0.459 nan 8.290 nan 0.000 0.409 133 L N -0.368 120.975 121.223 0.201 0.000 2.189 133 L HA -0.221 4.119 4.340 -0.000 0.000 0.214 133 L C 1.922 179.000 176.870 0.347 0.000 1.097 133 L CA 1.882 56.870 54.840 0.248 0.000 0.764 133 L CB -0.591 41.636 42.059 0.281 0.000 0.900 133 L HN 0.403 nan 8.230 nan 0.000 0.436 134 W N 0.869 122.187 121.300 0.029 0.000 2.441 134 W HA -0.080 4.580 4.660 -0.000 0.000 0.302 134 W C 1.216 177.749 176.519 0.024 0.000 1.191 134 W CA 0.595 57.957 57.345 0.028 0.000 1.327 134 W CB 0.098 29.580 29.460 0.037 0.000 1.128 134 W HN 0.165 nan 8.180 nan 0.000 0.522 135 K N 1.276 121.806 120.400 0.216 0.000 2.715 135 K HA 0.206 4.526 4.320 -0.000 0.000 0.248 135 K C -0.392 176.239 176.600 0.051 0.000 1.276 135 K CA 0.255 56.602 56.287 0.100 0.000 1.209 135 K CB -0.358 32.202 32.500 0.100 0.000 1.509 135 K HN 0.205 nan 8.250 nan 0.000 0.261 136 L N 0.000 121.228 121.223 0.009 0.000 2.949 136 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 136 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 136 L CB 0.000 42.071 42.059 0.019 0.000 0.961 136 L HN 0.000 nan 8.230 nan 0.000 0.502