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 3hfk_1_C DATA FIRST_RESID -1 DATA SEQUENCE GRMIRILYLL VKPESMSHEQ FRKECVVHFQ MSAGMPGLHK YEVRLVAGNP DATA SEQUENCE TDTAVPYLDV GRIDAIGECW FASEEQYQVY MESDIRKAWF EHGKYFIGQL DATA SEQUENCE KPFVTEELV 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 -1 G C 0.000 174.912 174.900 0.020 0.000 0.946 -1 G CA 0.000 45.110 45.100 0.017 0.000 0.502 0 R N 0.090 120.604 120.500 0.023 0.000 2.674 0 R HA 0.609 4.949 4.340 -0.001 0.000 0.266 0 R C 0.154 176.480 176.300 0.044 0.000 1.016 0 R CA -1.186 54.932 56.100 0.030 0.000 1.062 0 R CB 1.107 31.424 30.300 0.029 0.000 1.142 0 R HN 0.381 nan 8.270 nan 0.000 0.517 1 M N 1.428 121.065 119.600 0.061 0.000 2.238 1 M HA 0.149 4.628 4.480 -0.001 0.000 0.350 1 M C -0.222 176.138 176.300 0.100 0.000 1.321 1 M CA 0.370 55.729 55.300 0.099 0.000 1.097 1 M CB 0.246 32.943 32.600 0.162 0.000 1.713 1 M HN 0.377 nan 8.290 nan 0.000 0.455 2 I N 5.580 126.237 120.570 0.146 0.000 2.556 2 I HA 0.127 4.297 4.170 -0.001 0.000 0.284 2 I C 0.071 176.274 176.117 0.144 0.000 1.114 2 I CA 0.378 61.761 61.300 0.139 0.000 1.418 2 I CB 0.227 38.330 38.000 0.170 0.000 1.394 2 I HN 0.612 nan 8.210 nan 0.000 0.552 3 R N 6.793 127.289 120.500 -0.005 0.000 2.628 3 R HA 0.711 5.050 4.340 -0.001 0.000 0.288 3 R C -1.228 175.002 176.300 -0.116 0.000 0.980 3 R CA -0.707 55.276 56.100 -0.196 0.000 0.891 3 R CB 2.326 32.359 30.300 -0.445 0.000 1.188 3 R HN 0.522 nan 8.270 nan 0.000 0.450 4 I N 3.881 124.398 120.570 -0.088 0.000 2.466 4 I HA 0.331 4.500 4.170 -0.001 0.000 0.289 4 I C -0.929 175.025 176.117 -0.272 0.000 1.026 4 I CA -0.910 60.303 61.300 -0.145 0.000 1.078 4 I CB 2.018 40.007 38.000 -0.018 0.000 1.249 4 I HN 0.349 nan 8.210 nan 0.000 0.429 5 L N 6.998 128.055 121.223 -0.277 0.000 2.322 5 L HA 0.559 4.899 4.340 -0.001 0.000 0.279 5 L C -1.507 175.242 176.870 -0.202 0.000 1.036 5 L CA -0.135 54.637 54.840 -0.114 0.000 0.807 5 L CB 1.177 43.254 42.059 0.031 0.000 1.226 5 L HN 0.361 nan 8.230 nan 0.000 0.433 6 Y N 4.303 124.682 120.300 0.131 0.000 2.425 6 Y HA 0.524 5.074 4.550 0.000 0.000 0.344 6 Y C -0.647 175.299 175.900 0.077 0.000 0.969 6 Y CA -0.835 57.300 58.100 0.058 0.000 1.052 6 Y CB 1.643 40.132 38.460 0.048 0.000 1.215 6 Y HN 0.321 nan 8.280 nan 0.000 0.451 7 L N 4.549 125.866 121.223 0.158 0.000 2.292 7 L HA 0.471 4.810 4.340 -0.001 0.000 0.284 7 L C -1.052 175.866 176.870 0.079 0.000 1.065 7 L CA -0.736 54.183 54.840 0.131 0.000 0.806 7 L CB 0.643 42.762 42.059 0.099 0.000 1.175 7 L HN 0.386 nan 8.230 nan 0.000 0.431 8 L N 4.115 125.388 121.223 0.084 0.000 2.341 8 L HA 0.572 4.911 4.340 -0.001 0.000 0.278 8 L C -0.284 176.560 176.870 -0.044 0.000 1.005 8 L CA -0.272 54.587 54.840 0.031 0.000 0.818 8 L CB 2.053 44.206 42.059 0.158 0.000 1.259 8 L HN 0.222 nan 8.230 nan 0.000 0.418 9 V N 3.090 122.918 119.914 -0.143 0.000 2.540 9 V HA 0.449 4.568 4.120 -0.001 0.000 0.302 9 V C 0.054 175.930 176.094 -0.365 0.000 1.035 9 V CA -1.130 61.028 62.300 -0.237 0.000 0.873 9 V CB 1.709 33.435 31.823 -0.162 0.000 0.992 9 V HN 0.779 nan 8.190 nan 0.000 0.428 10 K N 4.999 125.018 120.400 -0.635 0.000 2.180 10 K HA 0.442 4.762 4.320 -0.001 0.000 0.251 10 K C -2.668 173.723 176.600 -0.349 0.000 1.014 10 K CA -1.310 54.587 56.287 -0.649 0.000 0.913 10 K CB 0.313 32.186 32.500 -1.045 0.000 1.008 10 K HN 0.327 nan 8.250 nan 0.000 0.490 11 P HA -0.005 nan 4.420 nan 0.000 0.271 11 P C -0.377 176.812 177.300 -0.184 0.000 1.216 11 P CA -0.227 62.760 63.100 -0.189 0.000 0.776 11 P CB 0.968 32.571 31.700 -0.161 0.000 0.881 12 E N 1.261 121.374 120.200 -0.145 0.000 2.209 12 E HA -0.228 4.122 4.350 -0.001 0.000 0.196 12 E C 1.403 177.937 176.600 -0.109 0.000 0.993 12 E CA 2.033 58.355 56.400 -0.130 0.000 0.819 12 E CB -1.166 28.479 29.700 -0.092 0.000 0.745 12 E HN 0.358 nan 8.360 nan 0.000 0.477 13 S N -0.587 115.060 115.700 -0.089 0.000 2.522 13 S HA -0.003 4.466 4.470 -0.001 0.000 0.227 13 S C 0.931 175.495 174.600 -0.060 0.000 0.986 13 S CA 0.046 58.211 58.200 -0.058 0.000 0.929 13 S CB -0.359 62.821 63.200 -0.034 0.000 0.769 13 S HN 0.368 nan 8.310 nan 0.000 0.529 14 M N 3.284 122.825 119.600 -0.097 0.000 2.209 14 M HA 0.386 4.865 4.480 -0.001 0.000 0.355 14 M C 0.084 176.328 176.300 -0.093 0.000 1.171 14 M CA -0.451 54.801 55.300 -0.079 0.000 1.069 14 M CB 1.503 34.048 32.600 -0.092 0.000 1.622 14 M HN 0.366 nan 8.290 nan 0.000 0.459 15 S N 2.303 117.984 115.700 -0.032 0.000 2.584 15 S HA 0.086 4.556 4.470 -0.001 0.000 0.270 15 S C 0.672 175.271 174.600 -0.001 0.000 1.346 15 S CA -0.077 58.110 58.200 -0.022 0.000 1.018 15 S CB 0.474 63.699 63.200 0.042 0.000 0.899 15 S HN 0.904 nan 8.310 nan 0.000 0.542 16 H N 0.449 119.558 119.070 0.064 0.000 2.352 16 H HA -0.071 4.484 4.556 -0.001 0.000 0.299 16 H C 2.127 177.555 175.328 0.166 0.000 1.097 16 H CA 2.129 58.243 56.048 0.111 0.000 1.311 16 H CB -0.058 29.743 29.762 0.065 0.000 1.377 16 H HN 0.803 nan 8.280 nan 0.000 0.504 17 E N 0.621 120.953 120.200 0.220 0.000 2.072 17 E HA -0.197 4.153 4.350 -0.001 0.000 0.191 17 E C 2.228 178.909 176.600 0.135 0.000 0.985 17 E CA 1.160 57.653 56.400 0.155 0.000 0.801 17 E CB -0.027 29.736 29.700 0.106 0.000 0.750 17 E HN 0.331 nan 8.360 nan 0.000 0.452 18 Q N -0.711 119.166 119.800 0.127 0.000 2.119 18 Q HA -0.081 4.258 4.340 -0.001 0.000 0.201 18 Q C 1.934 178.005 176.000 0.120 0.000 0.972 18 Q CA 1.585 57.451 55.803 0.105 0.000 0.847 18 Q CB -0.675 28.116 28.738 0.087 0.000 0.903 18 Q HN 0.422 nan 8.270 nan 0.000 0.433 19 F N 0.788 120.751 119.950 0.022 0.000 2.095 19 F HA -0.181 4.345 4.527 -0.001 0.000 0.298 19 F C 2.320 178.171 175.800 0.084 0.000 1.104 19 F CA 2.062 60.097 58.000 0.060 0.000 1.232 19 F CB -0.332 38.695 39.000 0.046 0.000 0.987 19 F HN 0.078 nan 8.300 nan 0.000 0.475 20 R N 0.793 121.340 120.500 0.079 0.000 2.096 20 R HA -0.220 4.119 4.340 -0.001 0.000 0.240 20 R C 2.289 178.531 176.300 -0.096 0.000 1.139 20 R CA 2.146 58.233 56.100 -0.022 0.000 0.952 20 R CB -0.367 29.988 30.300 0.092 0.000 0.854 20 R HN 0.296 nan 8.270 nan 0.000 0.436 21 K N -0.112 120.266 120.400 -0.037 0.000 2.063 21 K HA -0.149 4.171 4.320 -0.001 0.000 0.208 21 K C 2.053 178.596 176.600 -0.094 0.000 1.048 21 K CA 1.595 57.864 56.287 -0.030 0.000 0.928 21 K CB -0.041 32.472 32.500 0.021 0.000 0.713 21 K HN 0.230 nan 8.250 nan 0.000 0.442 22 E N 0.388 120.479 120.200 -0.182 0.000 2.152 22 E HA -0.129 4.220 4.350 -0.001 0.000 0.192 22 E C 2.167 178.345 176.600 -0.703 0.000 0.983 22 E CA 0.689 56.888 56.400 -0.334 0.000 0.818 22 E CB -0.461 29.012 29.700 -0.377 0.000 0.758 22 E HN 0.313 nan 8.360 nan 0.000 0.467 23 C N 0.448 119.336 119.300 -0.686 0.000 2.413 23 C HA -0.087 4.372 4.460 -0.001 0.000 0.276 23 C C 2.849 177.813 174.990 -0.043 0.000 1.248 23 C CA 0.469 59.243 59.018 -0.406 0.000 1.742 23 C CB -0.923 26.660 27.740 -0.263 0.000 2.017 23 C HN 0.190 nan 8.230 nan 0.000 0.481 24 V N 0.334 120.223 119.914 -0.041 0.000 2.358 24 V HA -0.166 3.953 4.120 -0.001 0.000 0.246 24 V C 2.415 178.591 176.094 0.136 0.000 1.047 24 V CA 1.883 64.233 62.300 0.084 0.000 1.035 24 V CB -0.593 31.252 31.823 0.035 0.000 0.658 24 V HN 0.461 nan 8.190 nan 0.000 0.452 25 V N -0.525 119.406 119.914 0.028 0.000 2.407 25 V HA -0.285 3.835 4.120 -0.001 0.000 0.248 25 V C 2.391 178.509 176.094 0.039 0.000 1.055 25 V CA 2.337 64.630 62.300 -0.012 0.000 1.049 25 V CB -0.809 30.945 31.823 -0.115 0.000 0.662 25 V HN 0.641 nan 8.190 nan 0.000 0.455 26 H N -0.686 118.388 119.070 0.007 0.000 2.353 26 H HA -0.202 4.353 4.556 -0.001 0.000 0.300 26 H C 1.914 177.516 175.328 0.457 0.000 1.090 26 H CA 2.214 58.407 56.048 0.240 0.000 1.327 26 H CB -0.312 29.539 29.762 0.149 0.000 1.383 26 H HN 0.418 nan 8.280 nan 0.000 0.508 27 F N 1.148 121.331 119.950 0.388 0.000 2.102 27 F HA -0.214 4.312 4.527 -0.001 0.000 0.298 27 F C 2.311 178.196 175.800 0.142 0.000 1.105 27 F CA 1.750 59.980 58.000 0.384 0.000 1.239 27 F CB -0.340 38.841 39.000 0.301 0.000 0.991 27 F HN 0.217 nan 8.300 nan 0.000 0.474 28 Q N -0.157 119.654 119.800 0.017 0.000 2.084 28 Q HA -0.232 4.107 4.340 -0.001 0.000 0.202 28 Q C 2.265 178.120 176.000 -0.240 0.000 0.978 28 Q CA 2.142 57.861 55.803 -0.140 0.000 0.844 28 Q CB -0.338 28.401 28.738 0.002 0.000 0.898 28 Q HN 0.491 nan 8.270 nan 0.000 0.426 29 M N 0.501 119.994 119.600 -0.177 0.000 2.267 29 M HA -0.159 4.320 4.480 -0.001 0.000 0.263 29 M C 2.211 178.198 176.300 -0.520 0.000 1.063 29 M CA 1.500 56.655 55.300 -0.241 0.000 1.090 29 M CB -0.233 32.332 32.600 -0.059 0.000 1.392 29 M HN 0.207 nan 8.290 nan 0.000 0.422 30 S N 0.102 115.403 115.700 -0.665 0.000 2.561 30 S HA 0.205 4.675 4.470 -0.001 0.000 0.225 30 S C 0.971 175.201 174.600 -0.617 0.000 0.977 30 S CA 0.027 57.653 58.200 -0.957 0.000 0.926 30 S CB -0.517 62.190 63.200 -0.822 0.000 0.769 30 S HN 0.345 nan 8.310 nan 0.000 0.533 31 A N 1.037 123.559 122.820 -0.496 0.000 2.520 31 A HA 0.505 4.824 4.320 -0.001 0.000 0.245 31 A C 1.536 178.954 177.584 -0.277 0.000 1.072 31 A CA 0.192 52.011 52.037 -0.364 0.000 0.761 31 A CB -1.160 17.664 19.000 -0.293 0.000 1.004 31 A HN 1.581 nan 8.150 nan 0.000 0.499 32 G N 1.305 109.975 108.800 -0.217 0.000 2.187 32 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.261 32 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.261 32 G C 0.330 175.140 174.900 -0.150 0.000 1.000 32 G CA 0.788 45.796 45.100 -0.153 0.000 0.718 32 G HN 1.546 nan 8.290 nan 0.000 0.519 33 M N 1.306 120.777 119.600 -0.214 0.000 2.290 33 M HA 0.422 4.902 4.480 -0.001 0.000 0.356 33 M C -1.792 174.492 176.300 -0.026 0.000 1.448 33 M CA -1.671 53.516 55.300 -0.189 0.000 0.993 33 M CB 0.110 32.498 32.600 -0.353 0.000 1.934 33 M HN -0.008 nan 8.290 nan 0.000 0.461 34 P HA 0.182 nan 4.420 nan 0.000 0.264 34 P C 0.594 178.014 177.300 0.201 0.000 1.193 34 P CA 1.296 64.439 63.100 0.072 0.000 0.763 34 P CB 0.470 32.191 31.700 0.034 0.000 0.810 35 G N 2.005 110.921 108.800 0.192 0.000 2.234 35 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.260 35 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.260 35 G C -0.120 174.995 174.900 0.359 0.000 0.987 35 G CA 0.001 45.274 45.100 0.289 0.000 0.625 35 G HN 0.581 nan 8.290 nan 0.000 0.532 36 L N 1.046 122.416 121.223 0.244 0.000 2.265 36 L HA 0.617 4.956 4.340 -0.001 0.000 0.288 36 L C 1.433 178.334 176.870 0.051 0.000 1.058 36 L CA -0.225 54.665 54.840 0.083 0.000 0.809 36 L CB 0.760 42.837 42.059 0.029 0.000 1.179 36 L HN 0.281 nan 8.230 nan 0.000 0.429 37 H N 4.709 123.746 119.070 -0.055 0.000 2.403 37 H HA 0.119 4.674 4.556 -0.001 0.000 0.298 37 H C -0.071 175.218 175.328 -0.065 0.000 1.059 37 H CA 0.811 56.846 56.048 -0.023 0.000 1.363 37 H CB 0.646 30.422 29.762 0.024 0.000 1.410 37 H HN 0.611 nan 8.280 nan 0.000 0.528 38 K N -0.623 119.746 120.400 -0.052 0.000 2.578 38 K HA 0.136 4.455 4.320 -0.001 0.000 0.269 38 K C -2.331 174.448 176.600 0.298 0.000 0.941 38 K CA -0.704 55.535 56.287 -0.079 0.000 0.847 38 K CB 1.939 34.152 32.500 -0.479 0.000 1.397 38 K HN 0.028 nan 8.250 nan 0.000 0.422 39 Y N 1.692 122.107 120.300 0.192 0.000 2.462 39 Y HA 0.497 5.047 4.550 -0.001 0.000 0.346 39 Y C -1.423 174.786 175.900 0.516 0.000 0.976 39 Y CA -0.536 57.823 58.100 0.431 0.000 1.044 39 Y CB 2.061 40.767 38.460 0.410 0.000 1.230 39 Y HN 0.716 nan 8.280 nan 0.000 0.455 40 E N 4.474 124.621 120.200 -0.087 0.000 2.293 40 E HA 0.658 5.008 4.350 -0.001 0.000 0.270 40 E C -2.221 174.118 176.600 -0.436 0.000 0.879 40 E CA -0.938 55.379 56.400 -0.140 0.000 0.756 40 E CB 2.347 32.151 29.700 0.173 0.000 1.208 40 E HN 0.576 nan 8.360 nan 0.000 0.428 41 V N 4.835 124.598 119.914 -0.253 0.000 2.760 41 V HA 0.687 4.806 4.120 -0.001 0.000 0.309 41 V C -1.591 174.499 176.094 -0.007 0.000 1.077 41 V CA -0.481 61.775 62.300 -0.073 0.000 0.910 41 V CB 1.679 33.576 31.823 0.123 0.000 1.008 41 V HN 0.777 nan 8.190 nan 0.000 0.424 42 R N 5.993 126.525 120.500 0.053 0.000 2.651 42 R HA 0.605 4.945 4.340 -0.001 0.000 0.278 42 R C -1.678 174.688 176.300 0.110 0.000 1.010 42 R CA -0.898 55.234 56.100 0.054 0.000 0.896 42 R CB 1.783 32.111 30.300 0.046 0.000 1.211 42 R HN 0.631 nan 8.270 nan 0.000 0.456 43 L N 1.754 123.043 121.223 0.110 0.000 2.452 43 L HA 0.224 4.563 4.340 -0.001 0.000 0.267 43 L C 0.254 177.198 176.870 0.124 0.000 1.188 43 L CA -0.946 53.991 54.840 0.162 0.000 0.821 43 L CB 1.189 43.339 42.059 0.153 0.000 1.102 43 L HN 0.349 nan 8.230 nan 0.000 0.470 44 V N 2.789 122.784 119.914 0.135 0.000 2.415 44 V HA 0.079 4.199 4.120 -0.001 0.000 0.267 44 V C 0.972 177.105 176.094 0.064 0.000 1.042 44 V CA 0.413 62.767 62.300 0.091 0.000 1.000 44 V CB 0.661 32.536 31.823 0.086 0.000 1.015 44 V HN 0.999 nan 8.190 nan 0.000 0.478 45 A N 4.158 127.006 122.820 0.047 0.000 2.115 45 A HA 0.618 4.938 4.320 -0.001 0.000 0.211 45 A C 1.092 178.683 177.584 0.013 0.000 1.169 45 A CA 0.739 52.791 52.037 0.025 0.000 0.787 45 A CB 0.254 19.268 19.000 0.023 0.000 0.858 45 A HN 0.929 nan 8.150 nan 0.000 0.474 46 G N -0.681 108.131 108.800 0.021 0.000 2.706 46 G HA2 0.484 4.443 3.960 -0.001 0.000 0.297 46 G HA3 0.484 4.443 3.960 -0.001 0.000 0.297 46 G C -1.415 173.501 174.900 0.028 0.000 1.403 46 G CA -0.535 44.574 45.100 0.015 0.000 0.954 46 G HN 0.037 nan 8.290 nan 0.000 0.500 47 N N 2.158 120.871 118.700 0.022 0.000 2.765 47 N HA 0.243 4.982 4.740 -0.001 0.000 0.277 47 N C -2.570 172.944 175.510 0.006 0.000 1.750 47 N CA -0.630 52.448 53.050 0.046 0.000 0.827 47 N CB 2.023 40.547 38.487 0.061 0.000 1.200 47 N HN 0.386 nan 8.380 nan 0.000 0.494 48 P HA 0.105 nan 4.420 nan 0.000 0.271 48 P C 0.856 178.071 177.300 -0.141 0.000 1.220 48 P CA 0.029 63.096 63.100 -0.055 0.000 0.768 48 P CB 1.020 32.708 31.700 -0.020 0.000 0.848 49 T N -2.858 111.511 114.554 -0.310 0.000 3.054 49 T HA -0.029 4.321 4.350 -0.001 0.000 0.255 49 T C 0.590 175.068 174.700 -0.369 0.000 1.035 49 T CA -0.241 61.434 62.100 -0.707 0.000 0.941 49 T CB -0.343 67.945 68.868 -0.966 0.000 1.026 49 T HN 0.434 nan 8.240 nan 0.000 0.533 50 D N 3.469 123.763 120.400 -0.175 0.000 2.885 50 D HA 0.016 4.655 4.640 -0.001 0.000 0.234 50 D C 0.248 176.530 176.300 -0.030 0.000 1.129 50 D CA -0.235 53.712 54.000 -0.087 0.000 0.991 50 D CB -0.530 40.232 40.800 -0.063 0.000 1.137 50 D HN 0.467 nan 8.370 nan 0.000 0.459 51 T N -3.660 110.898 114.554 0.006 0.000 2.899 51 T HA 0.468 4.817 4.350 -0.001 0.000 0.295 51 T C 1.331 176.053 174.700 0.036 0.000 1.033 51 T CA -0.439 61.692 62.100 0.051 0.000 1.084 51 T CB 1.933 70.877 68.868 0.127 0.000 0.979 51 T HN 0.165 nan 8.240 nan 0.000 0.532 52 A N 1.720 124.557 122.820 0.028 0.000 2.167 52 A HA 0.410 4.729 4.320 -0.001 0.000 0.214 52 A C 1.161 178.759 177.584 0.022 0.000 1.151 52 A CA 0.578 52.626 52.037 0.019 0.000 0.735 52 A CB -0.666 18.341 19.000 0.012 0.000 0.802 52 A HN 1.118 nan 8.150 nan 0.000 0.467 53 V N -4.972 114.961 119.914 0.031 0.000 3.103 53 V HA 0.635 4.754 4.120 -0.001 0.000 0.318 53 V C -3.124 172.999 176.094 0.048 0.000 1.114 53 V CA -3.070 59.247 62.300 0.029 0.000 1.020 53 V CB 0.919 32.752 31.823 0.017 0.000 1.085 53 V HN 0.007 nan 8.190 nan 0.000 0.446 54 P HA 0.066 nan 4.420 nan 0.000 0.264 54 P C -1.056 176.299 177.300 0.092 0.000 1.183 54 P CA 0.457 63.594 63.100 0.062 0.000 0.763 54 P CB -0.171 31.549 31.700 0.033 0.000 0.807 55 Y N 4.268 124.565 120.300 -0.005 0.000 2.425 55 Y HA 0.307 4.857 4.550 -0.001 0.000 0.331 55 Y C -0.400 175.498 175.900 -0.003 0.000 1.157 55 Y CA -0.512 57.585 58.100 -0.004 0.000 1.372 55 Y CB 0.379 38.837 38.460 -0.003 0.000 1.253 55 Y HN 0.234 nan 8.280 nan 0.000 0.536 56 L N 6.990 127.775 121.223 -0.730 0.000 2.280 56 L HA 0.371 4.710 4.340 -0.001 0.000 0.287 56 L C -1.148 175.165 176.870 -0.928 0.000 1.023 56 L CA -0.327 54.157 54.840 -0.594 0.000 0.819 56 L CB 0.824 42.698 42.059 -0.308 0.000 1.212 56 L HN 0.665 nan 8.230 nan 0.000 0.420 57 D N 3.323 123.368 120.400 -0.590 0.000 2.280 57 D HA 0.269 4.909 4.640 -0.001 0.000 0.243 57 D C 0.511 176.714 176.300 -0.161 0.000 1.129 57 D CA -0.031 53.770 54.000 -0.332 0.000 0.848 57 D CB 1.669 42.435 40.800 -0.057 0.000 1.107 57 D HN 0.416 nan 8.370 nan 0.000 0.471 58 V N 1.360 121.213 119.914 -0.101 0.000 3.276 58 V HA 0.589 4.709 4.120 -0.001 0.000 0.319 58 V C 0.911 176.999 176.094 -0.010 0.000 1.427 58 V CA 0.350 62.624 62.300 -0.043 0.000 1.102 58 V CB -0.302 31.509 31.823 -0.021 0.000 1.020 58 V HN 0.731 nan 8.190 nan 0.000 0.456 59 G N 1.111 109.913 108.800 0.003 0.000 2.725 59 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.220 59 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.220 59 G C -0.318 174.597 174.900 0.024 0.000 1.357 59 G CA -0.114 44.994 45.100 0.014 0.000 0.866 59 G HN 0.705 nan 8.290 nan 0.000 0.548 60 R N 0.125 120.633 120.500 0.014 0.000 2.210 60 R HA 0.446 4.785 4.340 -0.001 0.000 0.338 60 R C -0.049 176.252 176.300 0.002 0.000 1.062 60 R CA -0.615 55.495 56.100 0.017 0.000 0.902 60 R CB -0.056 30.254 30.300 0.016 0.000 1.050 60 R HN 0.399 nan 8.270 nan 0.000 0.461 61 I N 4.318 124.900 120.570 0.019 0.000 2.377 61 I HA 0.122 4.292 4.170 -0.001 0.000 0.293 61 I C 0.622 176.755 176.117 0.027 0.000 0.987 61 I CA -0.372 60.938 61.300 0.017 0.000 1.185 61 I CB 1.738 39.769 38.000 0.051 0.000 1.341 61 I HN 0.625 nan 8.210 nan 0.000 0.455 62 D N 4.132 124.526 120.400 -0.012 0.000 2.277 62 D HA 0.248 4.887 4.640 -0.001 0.000 0.209 62 D C 0.597 177.028 176.300 0.218 0.000 0.970 62 D CA 0.767 54.772 54.000 0.008 0.000 0.874 62 D CB 1.147 41.735 40.800 -0.353 0.000 0.982 62 D HN 0.627 nan 8.370 nan 0.000 0.504 63 A N 0.216 123.190 122.820 0.256 0.000 2.612 63 A HA 0.566 4.886 4.320 -0.001 0.000 0.293 63 A C -1.684 176.038 177.584 0.229 0.000 1.075 63 A CA -0.580 51.651 52.037 0.325 0.000 0.680 63 A CB 1.521 20.836 19.000 0.525 0.000 1.279 63 A HN -0.063 nan 8.150 nan 0.000 0.411 64 I N 1.420 122.109 120.570 0.197 0.000 2.436 64 I HA 0.575 4.744 4.170 -0.001 0.000 0.289 64 I C 0.619 176.847 176.117 0.186 0.000 1.010 64 I CA -0.257 61.152 61.300 0.182 0.000 1.098 64 I CB 0.885 38.970 38.000 0.141 0.000 1.266 64 I HN 0.827 nan 8.210 nan 0.000 0.434 65 G N 4.264 113.214 108.800 0.251 0.000 2.432 65 G HA2 0.677 4.637 3.960 -0.001 0.000 0.331 65 G HA3 0.677 4.637 3.960 -0.001 0.000 0.331 65 G C -1.191 173.926 174.900 0.361 0.000 1.170 65 G CA -0.356 44.901 45.100 0.262 0.000 0.943 65 G HN 0.609 nan 8.290 nan 0.000 0.483 66 E N -0.371 119.992 120.200 0.270 0.000 2.321 66 E HA 0.480 4.830 4.350 -0.001 0.000 0.278 66 E C -1.454 175.351 176.600 0.342 0.000 0.902 66 E CA -0.644 55.880 56.400 0.207 0.000 0.758 66 E CB 1.948 31.556 29.700 -0.154 0.000 1.213 66 E HN 0.533 nan 8.360 nan 0.000 0.426 67 C N 4.185 123.650 119.300 0.275 0.000 2.507 67 C HA 0.574 5.034 4.460 -0.001 0.000 0.319 67 C C -0.914 173.983 174.990 -0.154 0.000 1.208 67 C CA -0.568 58.599 59.018 0.248 0.000 1.619 67 C CB 0.603 28.544 27.740 0.334 0.000 2.230 67 C HN 0.637 nan 8.230 nan 0.000 0.492 68 W N 2.106 123.170 121.300 -0.393 0.000 2.587 68 W HA 0.602 5.261 4.660 -0.002 0.000 0.324 68 W C -1.293 174.837 176.519 -0.647 0.000 1.040 68 W CA -0.396 56.767 57.345 -0.304 0.000 1.222 68 W CB 1.597 31.064 29.460 0.012 0.000 1.381 68 W HN 0.530 nan 8.180 nan 0.000 0.483 69 F N 0.660 120.781 119.950 0.285 0.000 2.540 69 F HA 0.394 4.920 4.527 -0.002 0.000 0.317 69 F C 0.866 176.748 175.800 0.137 0.000 1.104 69 F CA -0.836 57.286 58.000 0.205 0.000 0.913 69 F CB 1.437 40.549 39.000 0.186 0.000 1.170 69 F HN 0.436 nan 8.300 nan 0.000 0.450 70 A N 1.438 124.412 122.820 0.257 0.000 2.119 70 A HA 0.316 4.636 4.320 -0.001 0.000 0.216 70 A C 0.582 178.237 177.584 0.119 0.000 1.152 70 A CA 1.140 53.236 52.037 0.099 0.000 0.708 70 A CB -0.377 18.652 19.000 0.049 0.000 0.805 70 A HN 0.756 nan 8.150 nan 0.000 0.460 71 S N -2.664 113.141 115.700 0.176 0.000 2.611 71 S HA 0.347 4.816 4.470 -0.001 0.000 0.268 71 S C 0.041 174.729 174.600 0.147 0.000 1.156 71 S CA -0.174 58.103 58.200 0.129 0.000 0.817 71 S CB 0.464 63.723 63.200 0.100 0.000 1.122 71 S HN 0.195 nan 8.310 nan 0.000 0.466 72 E N 0.713 120.972 120.200 0.100 0.000 2.110 72 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 72 E C 1.273 177.949 176.600 0.128 0.000 0.988 72 E CA 1.699 58.159 56.400 0.099 0.000 0.804 72 E CB -0.200 29.537 29.700 0.061 0.000 0.745 72 E HN 0.712 nan 8.360 nan 0.000 0.458 73 E N 0.667 120.929 120.200 0.104 0.000 2.077 73 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 73 E C 2.121 178.791 176.600 0.117 0.000 0.989 73 E CA 0.885 57.341 56.400 0.093 0.000 0.800 73 E CB -0.003 29.741 29.700 0.073 0.000 0.746 73 E HN 0.115 nan 8.360 nan 0.000 0.452 74 Q N -0.519 119.374 119.800 0.154 0.000 2.124 74 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 74 Q C 2.062 178.190 176.000 0.214 0.000 0.977 74 Q CA 1.244 57.166 55.803 0.199 0.000 0.850 74 Q CB -0.551 28.340 28.738 0.255 0.000 0.901 74 Q HN 0.449 nan 8.270 nan 0.000 0.429 75 Y N 1.628 121.942 120.300 0.022 0.000 2.224 75 Y HA -0.262 4.288 4.550 0.000 0.000 0.289 75 Y C 2.545 178.428 175.900 -0.029 0.000 1.146 75 Y CA 2.120 60.097 58.100 -0.205 0.000 1.182 75 Y CB -0.076 38.153 38.460 -0.385 0.000 0.983 75 Y HN 0.204 nan 8.280 nan 0.000 0.524 76 Q N -0.561 119.255 119.800 0.028 0.000 2.050 76 Q HA -0.179 4.161 4.340 -0.001 0.000 0.202 76 Q C 2.212 178.180 176.000 -0.053 0.000 0.980 76 Q CA 2.308 58.089 55.803 -0.036 0.000 0.840 76 Q CB -0.309 28.445 28.738 0.028 0.000 0.898 76 Q HN 0.401 nan 8.270 nan 0.000 0.424 77 V N 0.583 120.507 119.914 0.017 0.000 2.282 77 V HA -0.306 3.813 4.120 -0.001 0.000 0.249 77 V C 2.079 178.192 176.094 0.032 0.000 1.057 77 V CA 2.263 64.582 62.300 0.032 0.000 1.032 77 V CB -0.898 30.969 31.823 0.074 0.000 0.645 77 V HN 0.541 nan 8.190 nan 0.000 0.447 78 Y N -0.107 120.140 120.300 -0.089 0.000 2.128 78 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 78 Y C 2.523 178.299 175.900 -0.206 0.000 1.154 78 Y CA 1.999 60.048 58.100 -0.085 0.000 1.149 78 Y CB -0.236 38.224 38.460 -0.000 0.000 0.976 78 Y HN 0.116 nan 8.280 nan 0.000 0.505 79 M N 0.469 119.878 119.600 -0.319 0.000 2.213 79 M HA -0.192 4.288 4.480 -0.001 0.000 0.263 79 M C 1.757 177.878 176.300 -0.298 0.000 1.062 79 M CA 1.601 56.643 55.300 -0.429 0.000 1.105 79 M CB -1.101 31.262 32.600 -0.395 0.000 1.385 79 M HN 0.441 nan 8.290 nan 0.000 0.417 80 E N -0.370 119.715 120.200 -0.191 0.000 2.427 80 E HA -0.012 4.337 4.350 -0.001 0.000 0.196 80 E C 0.613 177.133 176.600 -0.134 0.000 1.028 80 E CA -0.046 56.274 56.400 -0.134 0.000 0.864 80 E CB 0.116 29.769 29.700 -0.079 0.000 0.813 80 E HN 0.227 nan 8.360 nan 0.000 0.514 81 S N 1.161 116.764 115.700 -0.163 0.000 2.510 81 S HA -0.026 4.444 4.470 -0.001 0.000 0.279 81 S C 0.618 175.140 174.600 -0.130 0.000 1.284 81 S CA -0.652 57.472 58.200 -0.127 0.000 1.059 81 S CB 0.640 63.769 63.200 -0.118 0.000 0.901 81 S HN 0.010 nan 8.310 nan 0.000 0.491 82 D N 4.159 124.508 120.400 -0.085 0.000 2.144 82 D HA -0.112 4.528 4.640 -0.001 0.000 0.199 82 D C 1.594 177.866 176.300 -0.046 0.000 0.984 82 D CA 0.989 54.951 54.000 -0.064 0.000 0.834 82 D CB -0.120 40.655 40.800 -0.043 0.000 0.955 82 D HN 0.624 nan 8.370 nan 0.000 0.465 83 I N 0.749 121.290 120.570 -0.048 0.000 2.439 83 I HA -0.140 4.030 4.170 -0.001 0.000 0.251 83 I C 2.216 178.341 176.117 0.014 0.000 1.139 83 I CA 0.863 62.148 61.300 -0.025 0.000 1.438 83 I CB -0.065 37.900 38.000 -0.059 0.000 1.085 83 I HN -0.169 nan 8.210 nan 0.000 0.427 84 R N 0.683 121.154 120.500 -0.048 0.000 2.081 84 R HA -0.191 4.148 4.340 -0.001 0.000 0.235 84 R C 2.209 178.513 176.300 0.007 0.000 1.131 84 R CA 1.566 57.654 56.100 -0.020 0.000 0.960 84 R CB -0.158 29.925 30.300 -0.361 0.000 0.856 84 R HN 0.320 nan 8.270 nan 0.000 0.436 85 K N -0.123 120.209 120.400 -0.115 0.000 2.097 85 K HA -0.099 4.220 4.320 -0.001 0.000 0.206 85 K C 2.077 178.735 176.600 0.097 0.000 1.049 85 K CA 1.469 57.703 56.287 -0.088 0.000 0.933 85 K CB -0.123 32.317 32.500 -0.100 0.000 0.717 85 K HN 0.217 nan 8.250 nan 0.000 0.442 86 A N 0.557 123.448 122.820 0.119 0.000 1.930 86 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 86 A C 1.867 179.638 177.584 0.313 0.000 1.175 86 A CA 1.039 53.176 52.037 0.166 0.000 0.627 86 A CB -0.784 18.280 19.000 0.108 0.000 0.815 86 A HN 0.543 nan 8.150 nan 0.000 0.443 87 W N 0.147 121.531 121.300 0.140 0.000 2.338 87 W HA -0.182 4.477 4.660 -0.001 0.000 0.304 87 W C 1.588 178.375 176.519 0.446 0.000 1.212 87 W CA 1.698 59.181 57.345 0.230 0.000 1.264 87 W CB -0.669 28.861 29.460 0.116 0.000 1.142 87 W HN 0.309 nan 8.180 nan 0.000 0.512 88 F N 1.184 121.232 119.950 0.163 0.000 2.216 88 F HA -0.189 4.337 4.527 -0.001 0.000 0.300 88 F C 2.387 178.203 175.800 0.027 0.000 1.085 88 F CA 1.698 59.696 58.000 -0.004 0.000 1.326 88 F CB -1.120 37.867 39.000 -0.021 0.000 1.027 88 F HN -0.121 nan 8.300 nan 0.000 0.497 89 E N -0.931 119.427 120.200 0.264 0.000 2.110 89 E HA -0.227 4.123 4.350 -0.001 0.000 0.193 89 E C 2.267 178.993 176.600 0.209 0.000 0.988 89 E CA 1.031 57.540 56.400 0.183 0.000 0.804 89 E CB -0.811 28.981 29.700 0.153 0.000 0.745 89 E HN 0.545 nan 8.360 nan 0.000 0.458 90 H N 0.298 119.492 119.070 0.207 0.000 2.353 90 H HA -0.076 4.479 4.556 -0.001 0.000 0.300 90 H C 2.008 177.495 175.328 0.266 0.000 1.090 90 H CA 1.565 57.781 56.048 0.279 0.000 1.327 90 H CB -0.035 29.939 29.762 0.352 0.000 1.383 90 H HN 0.198 nan 8.280 nan 0.000 0.508 91 G N 1.133 109.881 108.800 -0.087 0.000 2.469 91 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.219 91 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.219 91 G C 1.850 176.503 174.900 -0.413 0.000 1.150 91 G CA 0.782 45.578 45.100 -0.507 0.000 0.763 91 G HN 0.364 nan 8.290 nan 0.000 0.561 92 K N -0.882 119.419 120.400 -0.165 0.000 2.152 92 K HA -0.146 4.173 4.320 -0.001 0.000 0.206 92 K C 2.180 178.755 176.600 -0.041 0.000 1.048 92 K CA 1.334 57.566 56.287 -0.093 0.000 0.933 92 K CB -0.261 32.242 32.500 0.005 0.000 0.721 92 K HN 0.486 nan 8.250 nan 0.000 0.447 93 Y N 0.591 120.819 120.300 -0.119 0.000 2.243 93 Y HA -0.173 4.377 4.550 -0.001 0.000 0.293 93 Y C 1.636 177.514 175.900 -0.037 0.000 1.124 93 Y CA 1.220 59.287 58.100 -0.055 0.000 1.159 93 Y CB -0.119 38.341 38.460 0.000 0.000 1.008 93 Y HN 0.086 nan 8.280 nan 0.000 0.527 94 F N -0.921 118.753 119.950 -0.460 0.000 2.704 94 F HA 0.442 4.969 4.527 -0.001 0.000 0.304 94 F C -0.399 175.311 175.800 -0.149 0.000 1.094 94 F CA -0.552 57.189 58.000 -0.432 0.000 1.275 94 F CB -0.218 38.507 39.000 -0.458 0.000 1.073 94 F HN -0.228 nan 8.300 nan 0.000 0.586 95 I N 1.842 121.923 120.570 -0.814 0.000 2.328 95 I HA 0.361 4.531 4.170 -0.001 0.000 0.287 95 I C 1.330 177.234 176.117 -0.353 0.000 1.012 95 I CA -0.627 60.300 61.300 -0.622 0.000 1.195 95 I CB 1.391 38.920 38.000 -0.785 0.000 1.350 95 I HN 0.264 nan 8.210 nan 0.000 0.464 96 G N 5.269 113.909 108.800 -0.266 0.000 2.394 96 G HA2 0.000 3.960 3.960 -0.001 0.000 0.215 96 G HA3 0.000 3.960 3.960 -0.001 0.000 0.215 96 G C 0.516 175.315 174.900 -0.168 0.000 1.165 96 G CA 0.526 45.507 45.100 -0.198 0.000 0.784 96 G HN 0.597 nan 8.290 nan 0.000 0.535 97 Q N -1.338 118.359 119.800 -0.172 0.000 2.416 97 Q HA 0.683 5.022 4.340 -0.001 0.000 0.281 97 Q C -2.064 173.856 176.000 -0.133 0.000 1.067 97 Q CA -0.795 54.928 55.803 -0.134 0.000 0.809 97 Q CB 2.981 31.655 28.738 -0.107 0.000 1.418 97 Q HN 0.127 nan 8.270 nan 0.000 0.411 98 L N 1.666 122.825 121.223 -0.107 0.000 2.464 98 L HA 0.575 4.914 4.340 -0.001 0.000 0.266 98 L C -1.978 174.847 176.870 -0.075 0.000 0.965 98 L CA -0.414 54.377 54.840 -0.083 0.000 0.833 98 L CB 2.005 44.007 42.059 -0.096 0.000 1.296 98 L HN 0.479 nan 8.230 nan 0.000 0.405 99 K N 5.875 126.217 120.400 -0.097 0.000 2.483 99 K HA 0.738 5.057 4.320 -0.001 0.000 0.256 99 K C -2.849 173.514 176.600 -0.395 0.000 0.961 99 K CA -2.055 54.072 56.287 -0.266 0.000 0.873 99 K CB 1.644 33.932 32.500 -0.352 0.000 1.107 99 K HN 0.253 nan 8.250 nan 0.000 0.432 100 P HA 0.352 nan 4.420 nan 0.000 0.290 100 P C -1.186 175.729 177.300 -0.641 0.000 1.276 100 P CA -0.363 62.443 63.100 -0.489 0.000 0.808 100 P CB 0.563 32.146 31.700 -0.194 0.000 0.966 101 F N 1.123 120.908 119.950 -0.276 0.000 2.460 101 F HA 0.276 4.804 4.527 0.001 0.000 0.341 101 F C -0.023 175.652 175.800 -0.208 0.000 1.130 101 F CA -1.033 56.858 58.000 -0.183 0.000 0.962 101 F CB 1.284 40.195 39.000 -0.148 0.000 1.171 101 F HN -0.055 nan 8.300 nan 0.000 0.436 102 V N 3.005 122.928 119.914 0.015 0.000 2.470 102 V HA 0.287 4.406 4.120 -0.001 0.000 0.276 102 V C 0.500 176.586 176.094 -0.013 0.000 1.040 102 V CA -0.418 61.865 62.300 -0.029 0.000 1.008 102 V CB 0.710 32.504 31.823 -0.048 0.000 0.990 102 V HN 0.881 nan 8.190 nan 0.000 0.477 103 T N 1.918 116.444 114.554 -0.046 0.000 2.912 103 T HA 0.677 5.026 4.350 -0.001 0.000 0.280 103 T C -0.500 174.169 174.700 -0.051 0.000 0.989 103 T CA -0.758 61.307 62.100 -0.058 0.000 0.995 103 T CB 2.166 70.978 68.868 -0.093 0.000 1.077 103 T HN 0.767 nan 8.240 nan 0.000 0.531 104 E N 0.316 120.487 120.200 -0.048 0.000 2.275 104 E HA 0.279 4.629 4.350 -0.001 0.000 0.270 104 E C -0.861 175.720 176.600 -0.031 0.000 0.882 104 E CA -0.759 55.621 56.400 -0.034 0.000 0.758 104 E CB 1.404 31.087 29.700 -0.028 0.000 1.195 104 E HN 0.597 nan 8.360 nan 0.000 0.419 105 E N 3.804 123.992 120.200 -0.019 0.000 2.390 105 E HA 0.106 4.456 4.350 -0.001 0.000 0.261 105 E C 0.487 177.082 176.600 -0.010 0.000 1.076 105 E CA 0.108 56.502 56.400 -0.010 0.000 0.905 105 E CB 1.227 30.930 29.700 0.004 0.000 0.984 105 E HN 0.608 nan 8.360 nan 0.000 0.427 106 L N 0.592 121.810 121.223 -0.008 0.000 2.685 106 L HA 0.122 4.462 4.340 -0.001 0.000 0.235 106 L C 0.634 177.502 176.870 -0.003 0.000 1.070 106 L CA 0.049 54.884 54.840 -0.009 0.000 0.888 106 L CB 0.608 42.659 42.059 -0.014 0.000 1.203 106 L HN 0.331 nan 8.230 nan 0.000 0.499 107 V N 0.000 119.915 119.914 0.001 0.000 2.409 107 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 107 V CA 0.000 62.303 62.300 0.005 0.000 1.235 107 V CB 0.000 31.826 31.823 0.005 0.000 1.184 107 V HN 0.000 nan 8.190 nan 0.000 0.556