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 3jvo_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIDVLDVISL SLFKQQIEFE EDDRDELITL YAQAAFDYCX RWCDEPAWKV DATA SEQUENCE AADIPAAVKG AVLLVFADXF EHRTAQSEVQ LYENAAAERX XFIHRN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.671 177.584 0.146 0.000 1.274 2 A CA 0.000 52.111 52.037 0.124 0.000 0.836 2 A CB 0.000 19.063 19.000 0.105 0.000 0.831 3 I N 1.943 122.653 120.570 0.233 0.000 2.396 3 I HA 0.263 4.434 4.170 0.002 0.000 0.292 3 I C -0.029 176.158 176.117 0.117 0.000 0.999 3 I CA -0.351 61.072 61.300 0.206 0.000 1.310 3 I CB 1.297 39.498 38.000 0.336 0.000 1.404 3 I HN 0.684 nan 8.210 nan 0.000 0.496 4 D N 5.177 125.561 120.400 -0.027 0.000 2.295 4 D HA 0.037 4.679 4.640 0.002 0.000 0.248 4 D C 0.778 176.888 176.300 -0.318 0.000 1.154 4 D CA -0.070 53.868 54.000 -0.103 0.000 0.857 4 D CB 1.802 42.568 40.800 -0.058 0.000 1.117 4 D HN 0.330 nan 8.370 nan 0.000 0.468 5 V N 5.298 124.937 119.914 -0.459 0.000 2.392 5 V HA -0.206 3.915 4.120 0.002 0.000 0.249 5 V C 1.985 177.909 176.094 -0.283 0.000 1.059 5 V CA 1.628 63.513 62.300 -0.692 0.000 1.051 5 V CB -0.338 31.238 31.823 -0.412 0.000 0.658 5 V HN 0.656 nan 8.190 nan 0.000 0.455 6 L N -0.240 120.899 121.223 -0.141 0.000 2.465 6 L HA -0.039 4.302 4.340 0.002 0.000 0.224 6 L C 1.869 178.690 176.870 -0.082 0.000 1.145 6 L CA 0.996 55.805 54.840 -0.051 0.000 0.834 6 L CB -0.600 41.441 42.059 -0.030 0.000 0.944 6 L HN 0.342 nan 8.230 nan 0.000 0.451 7 D N -0.704 119.623 120.400 -0.122 0.000 2.289 7 D HA -0.072 4.569 4.640 0.002 0.000 0.207 7 D C 2.147 178.373 176.300 -0.124 0.000 0.966 7 D CA 0.654 54.592 54.000 -0.103 0.000 0.868 7 D CB 0.354 41.102 40.800 -0.087 0.000 0.943 7 D HN 0.071 nan 8.370 nan 0.000 0.514 8 V N 0.067 119.873 119.914 -0.181 0.000 2.492 8 V HA 0.138 4.259 4.120 0.002 0.000 0.241 8 V C 0.927 176.917 176.094 -0.173 0.000 1.041 8 V CA 0.668 62.860 62.300 -0.181 0.000 1.057 8 V CB 0.430 32.102 31.823 -0.253 0.000 0.711 8 V HN 0.026 nan 8.190 nan 0.000 0.468 9 I N 0.598 121.059 120.570 -0.183 0.000 2.512 9 I HA 0.328 4.499 4.170 0.002 0.000 0.287 9 I C 0.071 176.088 176.117 -0.168 0.000 1.069 9 I CA -0.379 60.745 61.300 -0.292 0.000 1.056 9 I CB 2.142 39.734 38.000 -0.680 0.000 1.229 9 I HN 0.173 nan 8.210 nan 0.000 0.429 10 S N 5.131 120.739 115.700 -0.153 0.000 2.579 10 S HA 0.116 4.587 4.470 0.002 0.000 0.275 10 S C 0.987 175.615 174.600 0.046 0.000 1.345 10 S CA -0.535 57.636 58.200 -0.048 0.000 1.031 10 S CB 1.176 64.339 63.200 -0.061 0.000 0.892 10 S HN 0.639 nan 8.310 nan 0.000 0.529 11 L N 2.754 124.038 121.223 0.103 0.000 2.043 11 L HA -0.116 4.225 4.340 0.002 0.000 0.212 11 L C 2.731 179.661 176.870 0.099 0.000 1.075 11 L CA 2.628 57.554 54.840 0.143 0.000 0.752 11 L CB -1.347 40.751 42.059 0.065 0.000 0.891 11 L HN 1.039 nan 8.230 nan 0.000 0.432 12 S N -1.664 114.057 115.700 0.035 0.000 2.423 12 S HA -0.151 4.320 4.470 0.002 0.000 0.231 12 S C 1.971 176.560 174.600 -0.017 0.000 1.014 12 S CA 1.063 59.273 58.200 0.017 0.000 0.965 12 S CB -0.681 62.518 63.200 -0.002 0.000 0.785 12 S HN 0.333 nan 8.310 nan 0.000 0.495 13 L N 0.382 121.552 121.223 -0.087 0.000 2.109 13 L HA 0.319 4.660 4.340 0.002 0.000 0.207 13 L C 2.028 178.770 176.870 -0.214 0.000 1.086 13 L CA 1.077 55.812 54.840 -0.175 0.000 0.760 13 L CB -1.366 40.529 42.059 -0.273 0.000 0.910 13 L HN 0.246 nan 8.230 nan 0.000 0.437 14 F N 0.340 120.166 119.950 -0.207 0.000 2.095 14 F HA -0.264 4.265 4.527 0.004 0.000 0.298 14 F C 2.392 178.136 175.800 -0.092 0.000 1.104 14 F CA 1.589 59.371 58.000 -0.364 0.000 1.232 14 F CB -0.568 38.000 39.000 -0.721 0.000 0.987 14 F HN 0.046 nan 8.300 nan 0.000 0.475 15 K N -0.202 120.298 120.400 0.168 0.000 2.097 15 K HA -0.209 4.112 4.320 0.002 0.000 0.206 15 K C 2.036 178.707 176.600 0.119 0.000 1.049 15 K CA 1.511 57.903 56.287 0.176 0.000 0.933 15 K CB -0.333 32.268 32.500 0.168 0.000 0.717 15 K HN 0.378 nan 8.250 nan 0.000 0.442 16 Q N 0.475 120.310 119.800 0.059 0.000 2.124 16 Q HA -0.249 4.092 4.340 0.002 0.000 0.202 16 Q C 2.233 178.261 176.000 0.047 0.000 0.977 16 Q CA 1.477 57.299 55.803 0.032 0.000 0.850 16 Q CB -0.073 28.660 28.738 -0.008 0.000 0.901 16 Q HN 0.239 nan 8.270 nan 0.000 0.429 17 Q N 1.404 121.241 119.800 0.061 0.000 2.077 17 Q HA -0.184 4.157 4.340 0.002 0.000 0.206 17 Q C 1.681 177.756 176.000 0.125 0.000 0.989 17 Q CA 1.793 57.658 55.803 0.103 0.000 0.853 17 Q CB -0.205 28.637 28.738 0.173 0.000 0.907 17 Q HN 0.637 nan 8.270 nan 0.000 0.418 18 I N -2.849 117.802 120.570 0.135 0.000 3.812 18 I HA 0.234 4.405 4.170 0.002 0.000 0.320 18 I C -0.591 175.554 176.117 0.048 0.000 1.276 18 I CA 0.150 61.462 61.300 0.020 0.000 1.164 18 I CB -0.389 37.434 38.000 -0.294 0.000 1.009 18 I HN 0.112 nan 8.210 nan 0.000 0.431 19 E N 0.987 121.234 120.200 0.079 0.000 2.360 19 E HA -0.274 4.077 4.350 0.002 0.000 0.238 19 E C -0.490 176.190 176.600 0.133 0.000 1.186 19 E CA 0.272 56.723 56.400 0.085 0.000 0.719 19 E CB -1.698 28.046 29.700 0.072 0.000 1.236 19 E HN 0.587 nan 8.360 nan 0.000 0.386 20 F N 0.564 120.478 119.950 -0.060 0.000 2.375 20 F HA 0.271 4.799 4.527 0.002 0.000 0.361 20 F C 0.922 176.711 175.800 -0.019 0.000 1.117 20 F CA -0.718 57.245 58.000 -0.061 0.000 1.037 20 F CB 1.002 39.879 39.000 -0.206 0.000 1.192 20 F HN -0.112 nan 8.300 nan 0.000 0.452 21 E N 2.660 122.620 120.200 -0.400 0.000 2.498 21 E HA 0.061 4.412 4.350 0.002 0.000 0.203 21 E C -0.248 176.142 176.600 -0.349 0.000 1.013 21 E CA 0.011 56.249 56.400 -0.269 0.000 0.927 21 E CB 0.461 30.070 29.700 -0.151 0.000 1.012 21 E HN 0.666 nan 8.360 nan 0.000 0.482 22 E N 0.204 119.992 120.200 -0.687 0.000 2.318 22 E HA 0.100 4.451 4.350 0.002 0.000 0.265 22 E C -0.299 176.188 176.600 -0.188 0.000 1.069 22 E CA -0.114 56.017 56.400 -0.447 0.000 0.893 22 E CB 0.900 30.280 29.700 -0.533 0.000 1.076 22 E HN -0.081 nan 8.360 nan 0.000 0.414 23 D N 0.080 120.447 120.400 -0.055 0.000 2.433 23 D HA -0.017 4.624 4.640 0.002 0.000 0.211 23 D C -0.032 176.309 176.300 0.069 0.000 1.114 23 D CA 0.155 54.170 54.000 0.026 0.000 0.837 23 D CB 0.308 41.110 40.800 0.005 0.000 0.984 23 D HN 0.384 nan 8.370 nan 0.000 0.505 24 D N -0.643 119.812 120.400 0.090 0.000 2.328 24 D HA -0.003 4.639 4.640 0.002 0.000 0.221 24 D C 0.873 177.260 176.300 0.145 0.000 1.072 24 D CA 0.071 54.131 54.000 0.100 0.000 0.850 24 D CB 0.261 41.108 40.800 0.079 0.000 0.922 24 D HN -0.085 nan 8.370 nan 0.000 0.516 25 R N 0.391 121.024 120.500 0.221 0.000 2.659 25 R HA 0.151 4.492 4.340 0.002 0.000 0.418 25 R C 0.073 176.444 176.300 0.120 0.000 1.076 25 R CA -0.252 55.962 56.100 0.190 0.000 1.093 25 R CB 0.382 30.849 30.300 0.279 0.000 1.400 25 R HN 0.027 nan 8.270 nan 0.000 0.583 26 D N 1.220 121.678 120.400 0.097 0.000 2.144 26 D HA -0.196 4.446 4.640 0.002 0.000 0.199 26 D C 1.621 177.922 176.300 0.002 0.000 0.984 26 D CA 1.291 55.326 54.000 0.059 0.000 0.834 26 D CB 0.358 41.187 40.800 0.047 0.000 0.955 26 D HN 0.401 nan 8.370 nan 0.000 0.465 27 E N -0.161 120.030 120.200 -0.015 0.000 2.047 27 E HA -0.146 4.205 4.350 0.002 0.000 0.191 27 E C 2.093 178.625 176.600 -0.114 0.000 0.987 27 E CA 0.373 56.743 56.400 -0.050 0.000 0.799 27 E CB -0.074 29.604 29.700 -0.037 0.000 0.752 27 E HN 0.074 nan 8.360 nan 0.000 0.449 28 L N 1.033 122.166 121.223 -0.150 0.000 1.994 28 L HA -0.157 4.184 4.340 0.002 0.000 0.208 28 L C 2.189 178.756 176.870 -0.505 0.000 1.071 28 L CA 1.633 56.267 54.840 -0.343 0.000 0.745 28 L CB -0.375 41.502 42.059 -0.303 0.000 0.892 28 L HN 0.256 nan 8.230 nan 0.000 0.431 29 I N -1.031 119.408 120.570 -0.218 0.000 2.208 29 I HA -0.345 3.827 4.170 0.002 0.000 0.245 29 I C 2.206 178.316 176.117 -0.013 0.000 1.097 29 I CA 1.792 63.094 61.300 0.003 0.000 1.363 29 I CB -0.651 37.425 38.000 0.126 0.000 1.051 29 I HN 0.319 nan 8.210 nan 0.000 0.413 30 T N 1.153 115.651 114.554 -0.093 0.000 2.746 30 T HA -0.204 4.148 4.350 0.002 0.000 0.267 30 T C 1.950 176.589 174.700 -0.102 0.000 1.039 30 T CA 1.275 63.303 62.100 -0.121 0.000 1.142 30 T CB -0.350 68.469 68.868 -0.082 0.000 0.866 30 T HN 0.319 nan 8.240 nan 0.000 0.444 31 L N -0.236 120.913 121.223 -0.123 0.000 2.017 31 L HA -0.154 4.187 4.340 0.002 0.000 0.208 31 L C 2.353 179.247 176.870 0.040 0.000 1.073 31 L CA 1.607 56.399 54.840 -0.080 0.000 0.745 31 L CB -0.378 41.592 42.059 -0.148 0.000 0.894 31 L HN 0.225 nan 8.230 nan 0.000 0.432 32 Y N 0.076 120.404 120.300 0.048 0.000 2.165 32 Y HA -0.248 4.303 4.550 0.003 0.000 0.286 32 Y C 2.666 178.660 175.900 0.157 0.000 1.155 32 Y CA 0.781 58.933 58.100 0.086 0.000 1.164 32 Y CB -1.478 37.003 38.460 0.035 0.000 0.978 32 Y HN 0.301 nan 8.280 nan 0.000 0.513 33 A N -0.090 122.828 122.820 0.163 0.000 1.877 33 A HA -0.255 4.066 4.320 0.002 0.000 0.216 33 A C 2.195 179.753 177.584 -0.043 0.000 1.186 33 A CA 1.850 53.686 52.037 -0.334 0.000 0.620 33 A CB -0.800 17.515 19.000 -1.142 0.000 0.822 33 A HN 0.532 nan 8.150 nan 0.000 0.443 34 Q N -0.707 119.104 119.800 0.017 0.000 2.084 34 Q HA -0.092 4.249 4.340 0.002 0.000 0.202 34 Q C 2.433 178.558 176.000 0.209 0.000 0.978 34 Q CA 1.401 57.279 55.803 0.125 0.000 0.844 34 Q CB -0.387 28.396 28.738 0.075 0.000 0.898 34 Q HN 0.692 nan 8.270 nan 0.000 0.426 35 A N 1.032 123.964 122.820 0.187 0.000 1.877 35 A HA -0.139 4.182 4.320 0.002 0.000 0.216 35 A C 2.293 180.024 177.584 0.245 0.000 1.186 35 A CA 1.636 53.791 52.037 0.197 0.000 0.620 35 A CB -0.887 18.218 19.000 0.176 0.000 0.822 35 A HN 0.405 nan 8.150 nan 0.000 0.443 36 A N -1.285 121.695 122.820 0.267 0.000 1.902 36 A HA -0.047 4.274 4.320 0.002 0.000 0.217 36 A C 2.062 179.867 177.584 0.368 0.000 1.181 36 A CA 1.678 53.903 52.037 0.313 0.000 0.623 36 A CB -0.734 18.478 19.000 0.355 0.000 0.818 36 A HN 0.626 nan 8.150 nan 0.000 0.443 37 F N 1.150 121.221 119.950 0.202 0.000 2.102 37 F HA -0.168 4.359 4.527 0.001 0.000 0.298 37 F C 1.949 177.858 175.800 0.182 0.000 1.105 37 F CA 2.056 60.165 58.000 0.182 0.000 1.239 37 F CB -0.409 38.677 39.000 0.143 0.000 0.991 37 F HN 0.360 nan 8.300 nan 0.000 0.474 38 D N -1.010 119.498 120.400 0.180 0.000 2.104 38 D HA -0.295 4.347 4.640 0.002 0.000 0.194 38 D C 2.196 178.542 176.300 0.077 0.000 0.994 38 D CA 1.685 55.736 54.000 0.086 0.000 0.830 38 D CB -0.681 40.219 40.800 0.168 0.000 0.959 38 D HN 0.434 nan 8.370 nan 0.000 0.452 39 Y N 0.983 121.323 120.300 0.067 0.000 2.070 39 Y HA -0.104 4.447 4.550 0.002 0.000 0.280 39 Y C 1.388 177.356 175.900 0.113 0.000 1.148 39 Y CA 0.897 59.053 58.100 0.094 0.000 1.125 39 Y CB -0.654 37.863 38.460 0.094 0.000 0.975 39 Y HN 0.047 nan 8.280 nan 0.000 0.492 43 W N 2.257 123.387 121.300 -0.284 0.000 2.335 43 W HA -0.187 4.474 4.660 0.001 0.000 0.311 43 W C 1.950 178.386 176.519 -0.138 0.000 1.213 43 W CA 2.328 59.517 57.345 -0.260 0.000 1.274 43 W CB -0.149 29.054 29.460 -0.428 0.000 1.148 43 W HN 0.180 nan 8.180 nan 0.000 0.498 44 C N -0.620 118.829 119.300 0.248 0.000 2.457 44 C HA -0.119 4.342 4.460 0.002 0.000 0.278 44 C C 0.819 175.724 174.990 -0.142 0.000 1.309 44 C CA 1.019 60.123 59.018 0.144 0.000 1.735 44 C CB -1.231 26.689 27.740 0.300 0.000 1.992 44 C HN 0.518 nan 8.230 nan 0.000 0.493 45 D N 0.664 120.964 120.400 -0.165 0.000 2.699 45 D HA -0.167 4.474 4.640 0.002 0.000 0.239 45 D C -0.338 175.771 176.300 -0.319 0.000 1.136 45 D CA 0.769 54.637 54.000 -0.219 0.000 0.668 45 D CB -0.977 39.694 40.800 -0.216 0.000 1.060 45 D HN 0.579 nan 8.370 nan 0.000 0.429 46 E N 0.517 120.410 120.200 -0.511 0.000 2.035 46 E HA 0.340 4.691 4.350 0.002 0.000 0.271 46 E C -1.583 174.662 176.600 -0.592 0.000 0.953 46 E CA -1.874 54.059 56.400 -0.779 0.000 0.777 46 E CB 1.061 29.708 29.700 -1.755 0.000 1.104 46 E HN 0.091 nan 8.360 nan 0.000 0.408 47 P HA -0.053 nan 4.420 nan 0.000 0.230 47 P C 0.617 177.814 177.300 -0.171 0.000 1.158 47 P CA 0.523 63.500 63.100 -0.205 0.000 0.769 47 P CB 0.354 31.969 31.700 -0.142 0.000 0.807 48 A N -1.209 121.450 122.820 -0.270 0.000 2.119 48 A HA -0.036 4.285 4.320 0.002 0.000 0.216 48 A C 0.635 178.256 177.584 0.062 0.000 1.152 48 A CA 0.155 52.117 52.037 -0.124 0.000 0.708 48 A CB -0.859 18.068 19.000 -0.123 0.000 0.805 48 A HN 0.131 nan 8.150 nan 0.000 0.460 49 W N 1.073 122.376 121.300 0.006 0.000 2.433 49 W HA 0.432 5.093 4.660 0.001 0.000 0.331 49 W C 0.451 176.989 176.519 0.032 0.000 1.110 49 W CA -0.935 56.421 57.345 0.018 0.000 1.450 49 W CB 0.091 29.562 29.460 0.019 0.000 1.348 49 W HN 0.261 nan 8.180 nan 0.000 0.415 50 K N 1.812 122.350 120.400 0.231 0.000 2.370 50 K HA 0.131 4.452 4.320 0.002 0.000 0.194 50 K C 0.588 177.267 176.600 0.131 0.000 1.070 50 K CA 0.367 56.742 56.287 0.147 0.000 0.998 50 K CB 0.898 33.456 32.500 0.096 0.000 0.911 50 K HN 0.232 nan 8.250 nan 0.000 0.533 51 V N -3.475 116.515 119.914 0.127 0.000 3.040 51 V HA 0.597 4.718 4.120 0.002 0.000 0.312 51 V C 1.048 177.187 176.094 0.074 0.000 1.115 51 V CA -0.722 61.629 62.300 0.086 0.000 0.998 51 V CB 1.587 33.441 31.823 0.052 0.000 1.042 51 V HN -0.003 nan 8.190 nan 0.000 0.433 52 A N 1.789 124.632 122.820 0.038 0.000 1.927 52 A HA -0.093 4.228 4.320 0.002 0.000 0.220 52 A C 2.233 179.796 177.584 -0.034 0.000 1.185 52 A CA 2.963 54.997 52.037 -0.005 0.000 0.639 52 A CB -1.101 17.870 19.000 -0.048 0.000 0.820 52 A HN 1.959 nan 8.150 nan 0.000 0.451 53 A N -0.412 122.392 122.820 -0.026 0.000 2.070 53 A HA -0.155 4.166 4.320 0.002 0.000 0.220 53 A C 1.576 179.122 177.584 -0.064 0.000 1.159 53 A CA 1.722 53.733 52.037 -0.043 0.000 0.656 53 A CB -0.471 18.515 19.000 -0.023 0.000 0.800 53 A HN 0.499 nan 8.150 nan 0.000 0.453 54 D N -0.047 120.323 120.400 -0.049 0.000 2.312 54 D HA 0.003 4.644 4.640 0.002 0.000 0.211 54 D C 0.479 176.540 176.300 -0.398 0.000 0.964 54 D CA 0.338 54.285 54.000 -0.089 0.000 0.877 54 D CB -0.115 40.743 40.800 0.097 0.000 0.924 54 D HN 0.280 nan 8.370 nan 0.000 0.515 55 I N 3.861 124.193 120.570 -0.397 0.000 2.517 55 I HA 0.085 4.256 4.170 0.002 0.000 0.285 55 I C -1.884 173.895 176.117 -0.564 0.000 1.106 55 I CA -1.941 58.961 61.300 -0.664 0.000 1.402 55 I CB -0.120 37.704 38.000 -0.294 0.000 1.399 55 I HN -0.194 nan 8.210 nan 0.000 0.535 56 P HA 0.201 nan 4.420 nan 0.000 0.276 56 P C 0.491 177.604 177.300 -0.311 0.000 1.252 56 P CA -0.410 62.400 63.100 -0.483 0.000 0.802 56 P CB 1.016 32.292 31.700 -0.707 0.000 1.035 57 A N 2.012 124.737 122.820 -0.158 0.000 1.883 57 A HA -0.174 4.147 4.320 0.002 0.000 0.217 57 A C 2.236 179.801 177.584 -0.032 0.000 1.186 57 A CA 2.471 54.461 52.037 -0.079 0.000 0.624 57 A CB -1.727 17.253 19.000 -0.033 0.000 0.822 57 A HN 0.594 nan 8.150 nan 0.000 0.444 58 A N -0.816 122.028 122.820 0.040 0.000 1.972 58 A HA 0.057 4.378 4.320 0.002 0.000 0.219 58 A C 2.182 179.811 177.584 0.075 0.000 1.169 58 A CA 1.685 53.786 52.037 0.106 0.000 0.635 58 A CB -0.719 18.419 19.000 0.229 0.000 0.810 58 A HN 0.397 nan 8.150 nan 0.000 0.446 59 V N 0.133 120.043 119.914 -0.007 0.000 2.453 59 V HA -0.235 3.887 4.120 0.002 0.000 0.247 59 V C 2.348 178.447 176.094 0.007 0.000 1.048 59 V CA 2.154 64.446 62.300 -0.013 0.000 1.049 59 V CB -0.635 31.086 31.823 -0.170 0.000 0.672 59 V HN 0.548 nan 8.190 nan 0.000 0.457 60 K N 0.545 120.922 120.400 -0.038 0.000 2.063 60 K HA -0.131 4.190 4.320 0.002 0.000 0.208 60 K C 2.277 178.881 176.600 0.007 0.000 1.048 60 K CA 1.534 57.812 56.287 -0.015 0.000 0.928 60 K CB -0.684 31.767 32.500 -0.080 0.000 0.713 60 K HN 0.548 nan 8.250 nan 0.000 0.442 61 G N 1.503 110.308 108.800 0.008 0.000 2.459 61 G HA2 -0.301 3.660 3.960 0.002 0.000 0.217 61 G HA3 -0.301 3.660 3.960 0.002 0.000 0.217 61 G C 1.685 176.623 174.900 0.063 0.000 1.183 61 G CA 1.092 46.208 45.100 0.027 0.000 0.776 61 G HN 0.364 nan 8.290 nan 0.000 0.552 62 A N 0.091 122.955 122.820 0.073 0.000 1.892 62 A HA -0.023 4.298 4.320 0.002 0.000 0.218 62 A C 2.632 180.302 177.584 0.142 0.000 1.188 62 A CA 2.141 54.230 52.037 0.087 0.000 0.631 62 A CB -0.820 18.221 19.000 0.067 0.000 0.822 62 A HN 0.317 nan 8.150 nan 0.000 0.447 63 V N 0.004 120.023 119.914 0.175 0.000 2.332 63 V HA -0.275 3.846 4.120 0.002 0.000 0.248 63 V C 2.568 178.867 176.094 0.343 0.000 1.055 63 V CA 2.002 64.470 62.300 0.281 0.000 1.038 63 V CB -0.770 31.262 31.823 0.349 0.000 0.651 63 V HN 0.573 nan 8.190 nan 0.000 0.450 64 L N -0.904 120.463 121.223 0.239 0.000 2.046 64 L HA -0.196 4.145 4.340 0.002 0.000 0.208 64 L C 2.393 179.451 176.870 0.313 0.000 1.077 64 L CA 1.496 56.496 54.840 0.267 0.000 0.747 64 L CB -0.484 41.618 42.059 0.073 0.000 0.896 64 L HN 0.306 nan 8.230 nan 0.000 0.432 65 L N -1.233 120.108 121.223 0.197 0.000 2.046 65 L HA -0.191 4.150 4.340 0.002 0.000 0.208 65 L C 2.477 179.432 176.870 0.141 0.000 1.077 65 L CA 0.874 55.801 54.840 0.146 0.000 0.747 65 L CB -0.510 41.605 42.059 0.093 0.000 0.896 65 L HN 0.049 nan 8.230 nan 0.000 0.432 66 V N -0.458 119.555 119.914 0.166 0.000 2.358 66 V HA -0.293 3.829 4.120 0.002 0.000 0.246 66 V C 2.225 178.394 176.094 0.125 0.000 1.047 66 V CA 1.755 64.123 62.300 0.113 0.000 1.035 66 V CB -0.600 31.308 31.823 0.142 0.000 0.658 66 V HN 0.380 nan 8.190 nan 0.000 0.452 67 F N 1.999 122.015 119.950 0.111 0.000 2.095 67 F HA -0.201 4.327 4.527 0.001 0.000 0.298 67 F C 2.272 178.100 175.800 0.048 0.000 1.104 67 F CA 1.785 59.845 58.000 0.101 0.000 1.232 67 F CB -0.633 38.507 39.000 0.234 0.000 0.987 67 F HN 0.066 nan 8.300 nan 0.000 0.475 68 A N -0.361 122.419 122.820 -0.067 0.000 1.933 68 A HA -0.135 4.186 4.320 0.002 0.000 0.218 68 A C 1.189 178.631 177.584 -0.236 0.000 1.175 68 A CA 1.238 53.155 52.037 -0.201 0.000 0.628 68 A CB -1.222 17.815 19.000 0.061 0.000 0.814 68 A HN 0.568 nan 8.150 nan 0.000 0.444 72 E N 0.311 120.168 120.200 -0.570 0.000 2.190 72 E HA 0.080 4.432 4.350 0.002 0.000 0.191 72 E C -0.318 175.860 176.600 -0.704 0.000 0.978 72 E CA 0.961 56.958 56.400 -0.673 0.000 0.839 72 E CB -0.185 29.021 29.700 -0.823 0.000 0.787 72 E HN 0.563 nan 8.360 nan 0.000 0.473 73 H N -0.020 118.884 119.070 -0.276 0.000 2.792 73 H HA 0.358 4.915 4.556 0.002 0.000 0.298 73 H C 0.765 175.951 175.328 -0.237 0.000 1.042 73 H CA -0.442 55.477 56.048 -0.215 0.000 1.300 73 H CB 1.110 30.772 29.762 -0.168 0.000 1.431 73 H HN -0.176 nan 8.280 nan 0.000 0.496 74 R N 1.149 121.578 120.500 -0.118 0.000 2.300 74 R HA 0.057 4.398 4.340 0.002 0.000 0.199 74 R C 0.202 176.456 176.300 -0.078 0.000 0.920 74 R CA 0.276 56.294 56.100 -0.136 0.000 1.046 74 R CB 0.416 30.630 30.300 -0.142 0.000 0.984 74 R HN 0.569 nan 8.270 nan 0.000 0.493 75 T N -3.489 111.029 114.554 -0.060 0.000 2.863 75 T HA 0.557 4.908 4.350 0.002 0.000 0.285 75 T C 0.929 175.597 174.700 -0.053 0.000 1.009 75 T CA -0.507 61.563 62.100 -0.050 0.000 0.989 75 T CB 2.408 71.249 68.868 -0.046 0.000 1.004 75 T HN -0.023 nan 8.240 nan 0.000 0.455 76 A N 1.677 124.470 122.820 -0.046 0.000 2.121 76 A HA 0.125 4.446 4.320 0.002 0.000 0.218 76 A C 0.906 178.457 177.584 -0.054 0.000 1.154 76 A CA 0.768 52.776 52.037 -0.048 0.000 0.679 76 A CB -0.391 18.589 19.000 -0.034 0.000 0.795 76 A HN 0.842 nan 8.150 nan 0.000 0.458 77 Q N -0.600 119.167 119.800 -0.054 0.000 2.359 77 Q HA 0.541 4.882 4.340 0.002 0.000 0.274 77 Q C -1.129 174.832 176.000 -0.064 0.000 1.074 77 Q CA -0.466 55.301 55.803 -0.060 0.000 0.810 77 Q CB 2.338 31.048 28.738 -0.047 0.000 1.342 77 Q HN 0.377 nan 8.270 nan 0.000 0.427 78 S N -0.049 115.604 115.700 -0.079 0.000 2.599 78 S HA 0.377 4.848 4.470 0.002 0.000 0.287 78 S C 0.081 174.637 174.600 -0.072 0.000 1.105 78 S CA -0.765 57.389 58.200 -0.076 0.000 0.899 78 S CB 1.726 64.868 63.200 -0.098 0.000 1.100 78 S HN 0.581 nan 8.310 nan 0.000 0.482 79 E N 0.412 120.578 120.200 -0.057 0.000 2.110 79 E HA -0.000 4.351 4.350 0.002 0.000 0.193 79 E C 0.897 177.462 176.600 -0.059 0.000 0.988 79 E CA 1.313 57.684 56.400 -0.048 0.000 0.804 79 E CB -0.338 29.342 29.700 -0.034 0.000 0.745 79 E HN 0.669 nan 8.360 nan 0.000 0.458 80 V N -0.543 119.328 119.914 -0.072 0.000 2.532 80 V HA 0.315 4.436 4.120 0.002 0.000 0.295 80 V C -0.081 175.919 176.094 -0.156 0.000 1.041 80 V CA -1.239 61.011 62.300 -0.084 0.000 0.926 80 V CB 1.606 33.397 31.823 -0.053 0.000 0.992 80 V HN -0.012 nan 8.190 nan 0.000 0.457 81 Q N 2.862 122.543 119.800 -0.199 0.000 2.337 81 Q HA 0.459 4.800 4.340 0.002 0.000 0.270 81 Q C -1.044 174.625 176.000 -0.552 0.000 1.002 81 Q CA -0.029 55.549 55.803 -0.375 0.000 0.888 81 Q CB 0.894 29.369 28.738 -0.438 0.000 1.222 81 Q HN 0.847 nan 8.270 nan 0.000 0.400 82 L N 4.541 125.432 121.223 -0.553 0.000 2.317 82 L HA 0.423 4.764 4.340 0.002 0.000 0.281 82 L C -1.090 175.425 176.870 -0.591 0.000 1.024 82 L CA -0.892 53.642 54.840 -0.511 0.000 0.810 82 L CB 0.842 42.659 42.059 -0.403 0.000 1.240 82 L HN 0.693 nan 8.230 nan 0.000 0.427 83 Y N 0.708 120.951 120.300 -0.095 0.000 2.360 83 Y HA 0.276 4.827 4.550 0.002 0.000 0.337 83 Y C 0.294 176.161 175.900 -0.055 0.000 1.039 83 Y CA -0.826 57.237 58.100 -0.061 0.000 1.109 83 Y CB 1.355 39.789 38.460 -0.043 0.000 1.201 83 Y HN 0.491 nan 8.280 nan 0.000 0.458 84 E N 2.568 122.828 120.200 0.099 0.000 2.324 84 E HA -0.030 4.321 4.350 0.002 0.000 0.271 84 E C -0.434 176.200 176.600 0.056 0.000 1.028 84 E CA -0.338 56.089 56.400 0.046 0.000 0.890 84 E CB 0.439 30.155 29.700 0.028 0.000 1.004 84 E HN 0.534 nan 8.360 nan 0.000 0.431 85 N N 3.785 122.508 118.700 0.039 0.000 2.402 85 N HA 0.058 4.799 4.740 0.002 0.000 0.252 85 N C 0.296 175.815 175.510 0.015 0.000 1.118 85 N CA 0.277 53.346 53.050 0.032 0.000 0.945 85 N CB 1.189 39.699 38.487 0.038 0.000 1.147 85 N HN 0.563 nan 8.380 nan 0.000 0.495 86 A N 4.145 126.970 122.820 0.009 0.000 2.076 86 A HA -0.113 4.209 4.320 0.002 0.000 0.220 86 A C 2.105 179.685 177.584 -0.007 0.000 1.160 86 A CA 1.748 53.782 52.037 -0.005 0.000 0.653 86 A CB -0.747 18.247 19.000 -0.011 0.000 0.801 86 A HN 0.774 nan 8.150 nan 0.000 0.455 87 A N 0.032 122.855 122.820 0.005 0.000 1.948 87 A HA 0.047 4.369 4.320 0.002 0.000 0.220 87 A C 2.499 180.090 177.584 0.010 0.000 1.177 87 A CA 2.282 54.326 52.037 0.013 0.000 0.636 87 A CB -1.017 17.996 19.000 0.022 0.000 0.815 87 A HN 1.099 nan 8.150 nan 0.000 0.449 88 A N -0.637 122.184 122.820 0.001 0.000 1.858 88 A HA -0.201 4.121 4.320 0.002 0.000 0.216 88 A C 2.040 179.581 177.584 -0.072 0.000 1.190 88 A CA 1.910 53.938 52.037 -0.013 0.000 0.617 88 A CB -0.581 18.412 19.000 -0.011 0.000 0.827 88 A HN 0.629 nan 8.150 nan 0.000 0.443 89 E N -0.421 119.717 120.200 -0.104 0.000 2.106 89 E HA -0.082 4.269 4.350 0.002 0.000 0.192 89 E C 1.181 177.755 176.600 -0.043 0.000 0.984 89 E CA 0.198 56.486 56.400 -0.187 0.000 0.806 89 E CB 0.036 29.666 29.700 -0.117 0.000 0.750 89 E HN 0.538 nan 8.360 nan 0.000 0.458 94 I N -0.630 120.068 120.570 0.213 0.000 3.241 94 I HA 0.043 4.214 4.170 0.002 0.000 0.280 94 I C 0.786 176.746 176.117 -0.262 0.000 1.320 94 I CA 1.718 62.990 61.300 -0.046 0.000 1.413 94 I CB -0.683 37.281 38.000 -0.060 0.000 1.060 94 I HN 0.300 nan 8.210 nan 0.000 0.500 95 H N 0.784 119.940 119.070 0.144 0.000 2.916 95 H HA 0.292 4.849 4.556 0.002 0.000 0.262 95 H C 0.363 175.765 175.328 0.124 0.000 1.178 95 H CA -0.692 55.480 56.048 0.207 0.000 1.090 95 H CB 0.393 30.396 29.762 0.401 0.000 1.657 95 H HN 0.310 nan 8.280 nan 0.000 0.601 96 R N 0.800 121.350 120.500 0.084 0.000 2.590 96 R HA 0.115 4.456 4.340 0.002 0.000 0.274 96 R C -0.353 175.852 176.300 -0.158 0.000 1.061 96 R CA -0.178 55.885 56.100 -0.061 0.000 1.081 96 R CB 0.611 30.780 30.300 -0.217 0.000 0.984 96 R HN 0.076 nan 8.270 nan 0.000 0.448 97 N N 0.000 118.575 118.700 -0.208 0.000 1.763 97 N HA 0.000 4.741 4.740 0.002 0.000 0.220 97 N CA 0.000 52.924 53.050 -0.210 0.000 0.885 97 N CB 0.000 38.338 38.487 -0.248 0.000 1.341 97 N HN 0.000 nan 8.380 nan 0.000 0.667