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 2wpt_1_A DATA FIRST_RESID 4 DATA SEQUENCE KHSISDYTEA EFLEFVKKIA RAEGATECDD NKLVREFERL TEHPDGSDLI DATA SEQUENCE YYPRDDREDS PEGIVKEIKE WRAANGKSGF KQ 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.591 176.600 -0.014 0.000 0.988 4 K CA 0.000 56.225 56.287 -0.103 0.000 0.838 4 K CB 0.000 32.291 32.500 -0.349 0.000 1.064 5 H N -0.322 118.787 119.070 0.065 0.000 2.545 5 H HA 0.229 4.785 4.556 -0.000 0.000 0.251 5 H C 0.367 175.755 175.328 0.100 0.000 0.934 5 H CA 1.063 57.157 56.048 0.077 0.000 1.116 5 H CB 1.099 30.886 29.762 0.042 0.000 1.439 5 H HN 0.600 nan 8.280 nan 0.000 0.445 6 S N -0.760 115.092 115.700 0.253 0.000 2.715 6 S HA 0.258 4.728 4.470 0.000 0.000 0.307 6 S C 1.175 175.872 174.600 0.162 0.000 1.119 6 S CA -0.602 57.690 58.200 0.152 0.000 0.937 6 S CB 1.387 64.632 63.200 0.075 0.000 1.150 6 S HN 0.186 nan 8.310 nan 0.000 0.521 7 I N 0.993 121.570 120.570 0.012 0.000 2.493 7 I HA -0.098 4.072 4.170 0.000 0.000 0.254 7 I C 1.679 177.847 176.117 0.085 0.000 1.160 7 I CA 1.022 62.270 61.300 -0.086 0.000 1.445 7 I CB -0.238 37.547 38.000 -0.358 0.000 1.086 7 I HN 0.738 nan 8.210 nan 0.000 0.433 8 S N 0.611 116.340 115.700 0.048 0.000 2.555 8 S HA -0.102 4.368 4.470 0.000 0.000 0.230 8 S C 1.163 175.850 174.600 0.144 0.000 0.978 8 S CA 0.728 58.970 58.200 0.070 0.000 0.934 8 S CB -0.303 62.900 63.200 0.006 0.000 0.766 8 S HN 0.511 nan 8.310 nan 0.000 0.533 9 D N 0.015 120.539 120.400 0.207 0.000 2.347 9 D HA 0.076 4.717 4.640 0.000 0.000 0.213 9 D C -0.212 176.166 176.300 0.130 0.000 0.985 9 D CA 0.458 54.546 54.000 0.147 0.000 0.879 9 D CB 0.123 40.979 40.800 0.094 0.000 0.919 9 D HN 0.438 nan 8.370 nan 0.000 0.526 10 Y N 0.809 121.180 120.300 0.118 0.000 2.342 10 Y HA 0.190 4.740 4.550 -0.000 0.000 0.334 10 Y C 1.339 177.345 175.900 0.176 0.000 1.067 10 Y CA -1.031 57.159 58.100 0.150 0.000 1.128 10 Y CB 1.137 39.743 38.460 0.243 0.000 1.200 10 Y HN -0.249 nan 8.280 nan 0.000 0.464 11 T N -1.885 112.799 114.554 0.217 0.000 2.813 11 T HA 0.039 4.389 4.350 0.000 0.000 0.297 11 T C 1.068 175.724 174.700 -0.073 0.000 1.036 11 T CA -0.462 61.705 62.100 0.112 0.000 1.044 11 T CB 1.162 70.058 68.868 0.047 0.000 0.993 11 T HN 0.879 nan 8.240 nan 0.000 0.535 12 E N 0.726 120.737 120.200 -0.316 0.000 2.077 12 E HA -0.141 4.209 4.350 0.000 0.000 0.193 12 E C 2.361 178.779 176.600 -0.304 0.000 0.989 12 E CA 1.098 57.027 56.400 -0.785 0.000 0.800 12 E CB -0.616 28.756 29.700 -0.546 0.000 0.746 12 E HN 0.811 nan 8.360 nan 0.000 0.452 13 A N 1.130 123.881 122.820 -0.115 0.000 1.892 13 A HA -0.283 4.037 4.320 0.000 0.000 0.218 13 A C 1.964 179.563 177.584 0.026 0.000 1.188 13 A CA 1.972 53.990 52.037 -0.031 0.000 0.631 13 A CB -0.666 18.329 19.000 -0.009 0.000 0.822 13 A HN 0.371 nan 8.150 nan 0.000 0.447 14 E N -1.661 118.582 120.200 0.073 0.000 2.077 14 E HA -0.178 4.172 4.350 0.000 0.000 0.193 14 E C 1.773 178.553 176.600 0.299 0.000 0.989 14 E CA 1.318 57.819 56.400 0.168 0.000 0.800 14 E CB -0.269 29.529 29.700 0.164 0.000 0.746 14 E HN 0.669 nan 8.360 nan 0.000 0.452 15 F N 1.082 121.122 119.950 0.151 0.000 2.171 15 F HA -0.156 4.371 4.527 -0.001 0.000 0.300 15 F C 2.044 177.953 175.800 0.181 0.000 1.090 15 F CA 0.856 58.949 58.000 0.156 0.000 1.293 15 F CB -0.106 38.870 39.000 -0.040 0.000 1.013 15 F HN 0.007 nan 8.300 nan 0.000 0.486 16 L N 0.334 121.586 121.223 0.048 0.000 2.093 16 L HA -0.134 4.206 4.340 0.000 0.000 0.208 16 L C 2.190 179.036 176.870 -0.040 0.000 1.085 16 L CA 1.761 56.591 54.840 -0.016 0.000 0.755 16 L CB -0.844 41.215 42.059 -0.000 0.000 0.904 16 L HN -0.009 nan 8.230 nan 0.000 0.435 17 E N -0.741 119.471 120.200 0.019 0.000 2.106 17 E HA -0.228 4.122 4.350 0.000 0.000 0.192 17 E C 2.056 178.678 176.600 0.037 0.000 0.984 17 E CA 1.323 57.738 56.400 0.025 0.000 0.806 17 E CB -0.508 29.226 29.700 0.056 0.000 0.750 17 E HN 0.594 nan 8.360 nan 0.000 0.458 18 F N 1.271 121.158 119.950 -0.105 0.000 2.134 18 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 18 F C 2.102 177.769 175.800 -0.222 0.000 1.097 18 F CA 1.037 58.958 58.000 -0.133 0.000 1.264 18 F CB -0.320 38.611 39.000 -0.114 0.000 1.001 18 F HN -0.199 nan 8.300 nan 0.000 0.479 19 V N 1.189 120.810 119.914 -0.487 0.000 2.343 19 V HA -0.314 3.806 4.120 0.000 0.000 0.247 19 V C 2.411 178.276 176.094 -0.382 0.000 1.051 19 V CA 2.285 64.259 62.300 -0.544 0.000 1.036 19 V CB -0.815 30.791 31.823 -0.361 0.000 0.654 19 V HN 0.305 nan 8.190 nan 0.000 0.451 20 K N 0.217 120.475 120.400 -0.236 0.000 2.044 20 K HA -0.295 4.025 4.320 0.000 0.000 0.210 20 K C 2.278 178.772 176.600 -0.176 0.000 1.049 20 K CA 2.034 58.218 56.287 -0.172 0.000 0.927 20 K CB -0.313 32.126 32.500 -0.102 0.000 0.713 20 K HN 0.389 nan 8.250 nan 0.000 0.443 21 K N 1.270 121.567 120.400 -0.172 0.000 2.032 21 K HA -0.174 4.146 4.320 0.000 0.000 0.209 21 K C 2.075 178.561 176.600 -0.190 0.000 1.048 21 K CA 1.487 57.688 56.287 -0.142 0.000 0.927 21 K CB -0.118 32.333 32.500 -0.082 0.000 0.712 21 K HN 0.085 nan 8.250 nan 0.000 0.441 22 I N 0.805 121.180 120.570 -0.324 0.000 2.179 22 I HA -0.251 3.919 4.170 0.000 0.000 0.242 22 I C 2.467 178.439 176.117 -0.242 0.000 1.088 22 I CA 1.251 62.362 61.300 -0.316 0.000 1.357 22 I CB -0.351 37.338 38.000 -0.519 0.000 1.051 22 I HN 0.271 nan 8.210 nan 0.000 0.409 23 A N 0.624 123.269 122.820 -0.293 0.000 2.015 23 A HA -0.135 4.185 4.320 0.000 0.000 0.219 23 A C 2.206 179.701 177.584 -0.148 0.000 1.163 23 A CA 1.257 53.140 52.037 -0.257 0.000 0.646 23 A CB -0.452 18.390 19.000 -0.264 0.000 0.806 23 A HN 0.374 nan 8.150 nan 0.000 0.448 24 R N -1.192 119.234 120.500 -0.124 0.000 2.334 24 R HA 0.395 4.735 4.340 0.000 0.000 0.220 24 R C 0.702 176.968 176.300 -0.058 0.000 0.917 24 R CA 0.457 56.509 56.100 -0.080 0.000 1.073 24 R CB -0.177 30.079 30.300 -0.073 0.000 1.056 24 R HN 0.570 nan 8.270 nan 0.000 0.506 25 A N 1.988 124.774 122.820 -0.056 0.000 2.610 25 A HA -0.236 4.084 4.320 0.000 0.000 0.299 25 A C 0.407 177.971 177.584 -0.033 0.000 1.487 25 A CA 1.081 53.097 52.037 -0.035 0.000 0.743 25 A CB -1.573 17.415 19.000 -0.020 0.000 1.070 25 A HN 0.575 nan 8.150 nan 0.000 0.439 26 E N -0.396 119.779 120.200 -0.041 0.000 2.569 26 E HA 0.318 4.668 4.350 0.000 0.000 0.205 26 E C 1.276 177.867 176.600 -0.014 0.000 1.006 26 E CA 0.200 56.584 56.400 -0.027 0.000 0.985 26 E CB 0.413 30.094 29.700 -0.031 0.000 1.060 26 E HN 0.873 nan 8.360 nan 0.000 0.460 27 G N 0.360 109.153 108.800 -0.012 0.000 2.699 27 G HA2 0.134 4.094 3.960 0.000 0.000 0.246 27 G HA3 0.134 4.094 3.960 0.000 0.000 0.246 27 G C 1.016 175.921 174.900 0.008 0.000 1.219 27 G CA 0.159 45.264 45.100 0.007 0.000 0.866 27 G HN 0.239 nan 8.290 nan 0.000 0.572 28 A N -0.352 122.477 122.820 0.016 0.000 1.972 28 A HA 0.281 4.601 4.320 0.000 0.000 0.219 28 A C 1.631 179.220 177.584 0.008 0.000 1.169 28 A CA 2.146 54.191 52.037 0.013 0.000 0.635 28 A CB -0.566 18.444 19.000 0.018 0.000 0.810 28 A HN 1.476 nan 8.150 nan 0.000 0.446 29 T N -5.495 109.065 114.554 0.009 0.000 2.787 29 T HA 0.442 4.792 4.350 0.000 0.000 0.297 29 T C 0.413 175.115 174.700 0.003 0.000 1.221 29 T CA 0.119 62.222 62.100 0.005 0.000 1.006 29 T CB 1.444 70.316 68.868 0.007 0.000 1.328 29 T HN 0.154 nan 8.240 nan 0.000 0.509 30 E N -0.580 119.619 120.200 -0.002 0.000 2.118 30 E HA -0.152 4.198 4.350 0.000 0.000 0.195 30 E C 1.651 178.251 176.600 0.000 0.000 0.992 30 E CA 1.906 58.303 56.400 -0.006 0.000 0.804 30 E CB -0.295 29.398 29.700 -0.012 0.000 0.741 30 E HN 0.689 nan 8.360 nan 0.000 0.458 31 C N 0.714 120.018 119.300 0.007 0.000 2.448 31 C HA -0.025 4.435 4.460 0.000 0.000 0.280 31 C C 2.220 177.225 174.990 0.025 0.000 1.398 31 C CA 0.277 59.303 59.018 0.014 0.000 1.774 31 C CB -0.811 26.938 27.740 0.015 0.000 1.888 31 C HN 0.534 nan 8.230 nan 0.000 0.519 32 D N 1.529 121.944 120.400 0.026 0.000 2.097 32 D HA -0.124 4.516 4.640 0.000 0.000 0.197 32 D C 1.576 177.900 176.300 0.041 0.000 0.984 32 D CA 1.458 55.481 54.000 0.038 0.000 0.826 32 D CB -0.331 40.489 40.800 0.034 0.000 0.973 32 D HN 0.294 nan 8.370 nan 0.000 0.460 33 D N -0.190 120.222 120.400 0.021 0.000 2.133 33 D HA -0.201 4.439 4.640 0.000 0.000 0.192 33 D C 1.771 178.088 176.300 0.029 0.000 1.001 33 D CA 0.994 55.001 54.000 0.013 0.000 0.844 33 D CB -0.628 40.171 40.800 -0.002 0.000 0.944 33 D HN 0.239 nan 8.370 nan 0.000 0.447 34 N N 0.452 119.168 118.700 0.027 0.000 2.104 34 N HA -0.175 4.565 4.740 0.000 0.000 0.190 34 N C 1.486 177.038 175.510 0.070 0.000 1.024 34 N CA 1.222 54.294 53.050 0.037 0.000 0.853 34 N CB -0.016 38.485 38.487 0.023 0.000 1.008 34 N HN -0.034 nan 8.380 nan 0.000 0.424 35 K N 0.749 121.194 120.400 0.075 0.000 2.057 35 K HA -0.090 4.230 4.320 0.000 0.000 0.207 35 K C 1.969 178.663 176.600 0.157 0.000 1.049 35 K CA 0.945 57.294 56.287 0.104 0.000 0.931 35 K CB -0.468 32.087 32.500 0.092 0.000 0.714 35 K HN 0.308 nan 8.250 nan 0.000 0.440 36 L N 0.735 122.049 121.223 0.151 0.000 2.046 36 L HA -0.172 4.168 4.340 0.000 0.000 0.208 36 L C 2.580 179.569 176.870 0.198 0.000 1.077 36 L CA 0.822 55.790 54.840 0.215 0.000 0.747 36 L CB -0.423 41.679 42.059 0.072 0.000 0.896 36 L HN -0.087 nan 8.230 nan 0.000 0.432 37 V N -0.110 119.873 119.914 0.114 0.000 2.295 37 V HA -0.298 3.822 4.120 0.000 0.000 0.246 37 V C 2.674 178.920 176.094 0.254 0.000 1.049 37 V CA 2.001 64.386 62.300 0.142 0.000 1.024 37 V CB -0.618 31.281 31.823 0.127 0.000 0.648 37 V HN 0.420 nan 8.190 nan 0.000 0.447 38 R N 0.666 121.287 120.500 0.202 0.000 2.096 38 R HA -0.189 4.151 4.340 0.000 0.000 0.235 38 R C 2.221 178.663 176.300 0.237 0.000 1.127 38 R CA 2.091 58.309 56.100 0.196 0.000 0.968 38 R CB -0.557 29.826 30.300 0.138 0.000 0.861 38 R HN 0.683 nan 8.270 nan 0.000 0.440 39 E N -1.008 119.366 120.200 0.290 0.000 2.106 39 E HA -0.206 4.144 4.350 0.000 0.000 0.192 39 E C 1.684 178.531 176.600 0.412 0.000 0.984 39 E CA 1.117 57.703 56.400 0.309 0.000 0.806 39 E CB -0.297 29.604 29.700 0.335 0.000 0.750 39 E HN 0.438 nan 8.360 nan 0.000 0.458 40 F N 1.889 122.103 119.950 0.441 0.000 2.126 40 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 40 F C 1.915 177.871 175.800 0.260 0.000 1.096 40 F CA 1.920 60.183 58.000 0.439 0.000 1.255 40 F CB 0.026 39.156 39.000 0.217 0.000 0.997 40 F HN 0.035 nan 8.300 nan 0.000 0.479 41 E N -0.003 120.391 120.200 0.325 0.000 2.051 41 E HA -0.255 4.095 4.350 0.000 0.000 0.192 41 E C 2.333 178.963 176.600 0.050 0.000 0.991 41 E CA 1.211 57.708 56.400 0.161 0.000 0.799 41 E CB -0.310 29.512 29.700 0.204 0.000 0.748 41 E HN 0.420 nan 8.360 nan 0.000 0.449 42 R N 0.952 121.506 120.500 0.090 0.000 2.073 42 R HA -0.128 4.212 4.340 0.000 0.000 0.234 42 R C 2.375 178.685 176.300 0.016 0.000 1.134 42 R CA 1.066 57.204 56.100 0.063 0.000 0.952 42 R CB -0.190 30.167 30.300 0.095 0.000 0.850 42 R HN 0.138 nan 8.270 nan 0.000 0.433 43 L N 0.214 121.434 121.223 -0.006 0.000 2.056 43 L HA -0.142 4.198 4.340 0.000 0.000 0.207 43 L C 2.707 179.477 176.870 -0.168 0.000 1.078 43 L CA 1.922 56.713 54.840 -0.082 0.000 0.749 43 L CB -0.621 41.371 42.059 -0.111 0.000 0.901 43 L HN 0.475 nan 8.230 nan 0.000 0.433 44 T N -3.936 110.477 114.554 -0.236 0.000 2.942 44 T HA -0.095 4.255 4.350 0.000 0.000 0.265 44 T C 0.888 175.536 174.700 -0.087 0.000 1.062 44 T CA 0.653 62.595 62.100 -0.265 0.000 1.139 44 T CB -0.139 68.439 68.868 -0.483 0.000 0.883 44 T HN 0.444 nan 8.240 nan 0.000 0.468 45 E N 0.033 120.191 120.200 -0.070 0.000 2.883 45 E HA -0.239 4.111 4.350 0.000 0.000 0.271 45 E C -0.095 176.421 176.600 -0.141 0.000 1.049 45 E CA 0.563 56.957 56.400 -0.009 0.000 0.817 45 E CB -1.901 27.854 29.700 0.092 0.000 1.407 45 E HN 0.742 nan 8.360 nan 0.000 0.434 46 H N 0.956 119.776 119.070 -0.416 0.000 2.722 46 H HA 0.073 4.630 4.556 0.001 0.000 0.328 46 H C -1.286 173.761 175.328 -0.469 0.000 1.067 46 H CA -1.476 54.060 56.048 -0.853 0.000 1.447 46 H CB 1.241 30.552 29.762 -0.750 0.000 1.469 46 H HN -0.068 nan 8.280 nan 0.000 0.544 47 P HA -0.079 nan 4.420 nan 0.000 0.223 47 P C 0.486 177.791 177.300 0.009 0.000 1.151 47 P CA 0.670 63.672 63.100 -0.164 0.000 0.787 47 P CB 0.560 32.160 31.700 -0.168 0.000 0.788 48 D N -0.286 120.226 120.400 0.188 0.000 2.347 48 D HA 0.038 4.678 4.640 0.000 0.000 0.215 48 D C 1.713 178.091 176.300 0.130 0.000 0.976 48 D CA 1.092 55.181 54.000 0.147 0.000 0.884 48 D CB -0.341 40.531 40.800 0.120 0.000 0.915 48 D HN 0.144 nan 8.370 nan 0.000 0.526 49 G N 1.279 110.169 108.800 0.151 0.000 2.672 49 G HA2 -0.421 3.539 3.960 0.000 0.000 0.324 49 G HA3 -0.421 3.539 3.960 0.000 0.000 0.324 49 G C 1.274 176.344 174.900 0.283 0.000 1.286 49 G CA 1.728 46.953 45.100 0.208 0.000 1.004 49 G HN 0.398 nan 8.290 nan 0.000 0.548 50 S N 0.070 115.911 115.700 0.236 0.000 2.507 50 S HA -0.020 4.450 4.470 0.000 0.000 0.235 50 S C 1.572 176.286 174.600 0.189 0.000 0.988 50 S CA 1.852 60.171 58.200 0.199 0.000 0.944 50 S CB -0.059 63.297 63.200 0.260 0.000 0.762 50 S HN 0.537 nan 8.310 nan 0.000 0.526 51 D N 2.037 122.554 120.400 0.194 0.000 2.218 51 D HA 0.016 4.656 4.640 0.000 0.000 0.204 51 D C 1.734 178.079 176.300 0.074 0.000 0.976 51 D CA 0.662 54.794 54.000 0.220 0.000 0.853 51 D CB -0.360 40.545 40.800 0.175 0.000 0.939 51 D HN 0.428 nan 8.370 nan 0.000 0.481 52 L N -0.017 121.205 121.223 -0.003 0.000 2.131 52 L HA -0.116 4.224 4.340 0.000 0.000 0.210 52 L C 2.210 178.946 176.870 -0.224 0.000 1.092 52 L CA 0.697 55.483 54.840 -0.090 0.000 0.759 52 L CB -0.210 41.835 42.059 -0.023 0.000 0.903 52 L HN 0.052 nan 8.230 nan 0.000 0.435 53 I N -2.167 118.156 120.570 -0.411 0.000 2.400 53 I HA -0.206 3.964 4.170 0.000 0.000 0.248 53 I C 1.800 177.465 176.117 -0.753 0.000 1.109 53 I CA 1.153 62.007 61.300 -0.743 0.000 1.425 53 I CB -0.023 37.261 38.000 -1.194 0.000 1.094 53 I HN 0.082 nan 8.210 nan 0.000 0.425 54 Y N -1.594 118.545 120.300 -0.268 0.000 2.498 54 Y HA 0.155 4.706 4.550 0.001 0.000 0.259 54 Y C 0.161 175.542 175.900 -0.865 0.000 1.086 54 Y CA -0.115 57.681 58.100 -0.506 0.000 1.287 54 Y CB 0.328 38.511 38.460 -0.461 0.000 1.146 54 Y HN 0.018 nan 8.280 nan 0.000 0.523 55 Y N 0.800 121.125 120.300 0.043 0.000 2.558 55 Y HA 0.350 4.901 4.550 0.001 0.000 0.316 55 Y C -2.613 173.283 175.900 -0.008 0.000 0.967 55 Y CA -3.110 55.006 58.100 0.026 0.000 1.126 55 Y CB 0.088 38.572 38.460 0.040 0.000 1.155 55 Y HN -0.108 nan 8.280 nan 0.000 0.628 56 P HA 0.156 nan 4.420 nan 0.000 0.274 56 P C 0.008 177.324 177.300 0.026 0.000 1.237 56 P CA -0.507 62.589 63.100 -0.006 0.000 0.793 56 P CB 1.118 32.784 31.700 -0.058 0.000 0.977 57 R N 1.671 122.186 120.500 0.026 0.000 2.734 57 R HA 0.016 4.356 4.340 0.000 0.000 0.266 57 R C 0.232 176.546 176.300 0.024 0.000 1.044 57 R CA 0.166 56.287 56.100 0.035 0.000 1.128 57 R CB -0.208 30.116 30.300 0.041 0.000 1.010 57 R HN 0.386 nan 8.270 nan 0.000 0.461 58 D N 0.218 120.634 120.400 0.027 0.000 2.340 58 D HA -0.100 4.540 4.640 0.000 0.000 0.220 58 D C 0.258 176.569 176.300 0.017 0.000 1.039 58 D CA 0.199 54.210 54.000 0.019 0.000 0.866 58 D CB -0.074 40.738 40.800 0.020 0.000 0.913 58 D HN 0.706 nan 8.370 nan 0.000 0.523 59 D N 0.034 120.448 120.400 0.023 0.000 2.342 59 D HA 0.049 4.689 4.640 0.000 0.000 0.221 59 D C 0.361 176.676 176.300 0.024 0.000 1.101 59 D CA -0.322 53.693 54.000 0.024 0.000 0.837 59 D CB -0.065 40.753 40.800 0.030 0.000 0.938 59 D HN 0.300 nan 8.370 nan 0.000 0.508 60 R N -1.336 119.175 120.500 0.019 0.000 2.817 60 R HA 0.485 4.825 4.340 0.000 0.000 0.268 60 R C -0.801 175.502 176.300 0.004 0.000 1.027 60 R CA -1.031 55.079 56.100 0.018 0.000 0.928 60 R CB 0.603 30.920 30.300 0.028 0.000 1.228 60 R HN -0.113 nan 8.270 nan 0.000 0.469 61 E N 0.643 120.844 120.200 0.002 0.000 2.344 61 E HA -0.003 4.347 4.350 0.000 0.000 0.270 61 E C -0.799 175.784 176.600 -0.028 0.000 1.021 61 E CA -0.309 56.084 56.400 -0.011 0.000 0.887 61 E CB 0.723 30.419 29.700 -0.007 0.000 0.997 61 E HN 0.546 nan 8.360 nan 0.000 0.429 62 D N 3.584 123.958 120.400 -0.043 0.000 2.483 62 D HA 0.102 4.742 4.640 0.000 0.000 0.220 62 D C -1.424 174.824 176.300 -0.087 0.000 1.173 62 D CA 0.043 53.998 54.000 -0.074 0.000 0.964 62 D CB -0.269 40.485 40.800 -0.077 0.000 1.046 62 D HN 0.385 nan 8.370 nan 0.000 0.517 63 S N 1.793 117.438 115.700 -0.090 0.000 2.587 63 S HA 0.444 4.914 4.470 0.000 0.000 0.269 63 S C -2.461 172.080 174.600 -0.098 0.000 1.154 63 S CA -1.087 57.058 58.200 -0.091 0.000 0.824 63 S CB 1.755 64.921 63.200 -0.057 0.000 1.118 63 S HN -0.055 nan 8.310 nan 0.000 0.462 64 P HA -0.060 nan 4.420 nan 0.000 0.216 64 P C 0.930 178.214 177.300 -0.027 0.000 1.150 64 P CA 1.481 64.521 63.100 -0.099 0.000 0.837 64 P CB 0.009 31.643 31.700 -0.110 0.000 0.786 65 E N -0.776 119.415 120.200 -0.015 0.000 2.077 65 E HA -0.102 4.248 4.350 0.000 0.000 0.193 65 E C 2.284 178.909 176.600 0.041 0.000 0.989 65 E CA 1.564 57.977 56.400 0.020 0.000 0.800 65 E CB -1.413 28.293 29.700 0.010 0.000 0.746 65 E HN 0.216 nan 8.360 nan 0.000 0.452 66 G N 0.539 109.349 108.800 0.016 0.000 2.418 66 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 66 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 66 G C 1.631 176.558 174.900 0.046 0.000 1.158 66 G CA 0.745 45.859 45.100 0.024 0.000 0.771 66 G HN 0.177 nan 8.290 nan 0.000 0.545 67 I N 0.319 120.908 120.570 0.031 0.000 2.252 67 I HA -0.136 4.034 4.170 0.000 0.000 0.245 67 I C 2.742 178.987 176.117 0.213 0.000 1.102 67 I CA 0.486 61.832 61.300 0.077 0.000 1.385 67 I CB -0.165 37.837 38.000 0.003 0.000 1.064 67 I HN 0.020 nan 8.210 nan 0.000 0.414 68 V N 0.926 120.979 119.914 0.232 0.000 2.427 68 V HA -0.289 3.831 4.120 0.000 0.000 0.248 68 V C 2.492 178.761 176.094 0.293 0.000 1.051 68 V CA 1.870 64.387 62.300 0.362 0.000 1.048 68 V CB -0.712 31.312 31.823 0.335 0.000 0.666 68 V HN 0.419 nan 8.190 nan 0.000 0.456 69 K N 0.355 120.869 120.400 0.191 0.000 2.057 69 K HA -0.266 4.054 4.320 0.000 0.000 0.207 69 K C 2.213 178.914 176.600 0.167 0.000 1.049 69 K CA 2.065 58.450 56.287 0.164 0.000 0.931 69 K CB -0.143 32.423 32.500 0.111 0.000 0.714 69 K HN 0.571 nan 8.250 nan 0.000 0.440 70 E N 0.211 120.502 120.200 0.151 0.000 2.077 70 E HA -0.192 4.158 4.350 0.000 0.000 0.193 70 E C 1.935 178.662 176.600 0.211 0.000 0.989 70 E CA 1.176 57.665 56.400 0.148 0.000 0.800 70 E CB 0.066 29.809 29.700 0.072 0.000 0.746 70 E HN 0.241 nan 8.360 nan 0.000 0.452 71 I N 1.535 122.228 120.570 0.205 0.000 2.179 71 I HA -0.253 3.917 4.170 0.000 0.000 0.242 71 I C 2.444 178.670 176.117 0.181 0.000 1.088 71 I CA 1.435 62.862 61.300 0.211 0.000 1.357 71 I CB -1.094 37.015 38.000 0.181 0.000 1.051 71 I HN 0.172 nan 8.210 nan 0.000 0.409 72 K N 0.805 121.307 120.400 0.171 0.000 2.026 72 K HA -0.204 4.117 4.320 0.000 0.000 0.208 72 K C 2.006 178.653 176.600 0.079 0.000 1.048 72 K CA 1.603 57.944 56.287 0.090 0.000 0.929 72 K CB 0.037 32.684 32.500 0.246 0.000 0.713 72 K HN 0.341 nan 8.250 nan 0.000 0.439 73 E N -0.730 119.553 120.200 0.137 0.000 2.072 73 E HA -0.218 4.132 4.350 0.000 0.000 0.191 73 E C 1.704 178.374 176.600 0.116 0.000 0.985 73 E CA 1.262 57.729 56.400 0.111 0.000 0.801 73 E CB -0.207 29.570 29.700 0.128 0.000 0.750 73 E HN 0.438 nan 8.360 nan 0.000 0.452 74 W N 2.002 123.329 121.300 0.045 0.000 2.355 74 W HA -0.160 4.499 4.660 -0.001 0.000 0.309 74 W C 2.176 178.680 176.519 -0.025 0.000 1.206 74 W CA 1.552 58.924 57.345 0.046 0.000 1.284 74 W CB -0.012 29.555 29.460 0.179 0.000 1.145 74 W HN -0.150 nan 8.180 nan 0.000 0.502 75 R N -0.083 120.472 120.500 0.092 0.000 2.091 75 R HA -0.165 4.175 4.340 0.000 0.000 0.238 75 R C 2.383 178.511 176.300 -0.287 0.000 1.136 75 R CA 1.670 57.660 56.100 -0.182 0.000 0.959 75 R CB -1.008 29.227 30.300 -0.109 0.000 0.856 75 R HN 0.281 nan 8.270 nan 0.000 0.437 76 A N 1.138 123.847 122.820 -0.184 0.000 1.873 76 A HA -0.076 4.244 4.320 0.000 0.000 0.215 76 A C 2.323 179.793 177.584 -0.190 0.000 1.186 76 A CA 1.622 53.565 52.037 -0.158 0.000 0.616 76 A CB -0.575 18.373 19.000 -0.088 0.000 0.823 76 A HN 0.395 nan 8.150 nan 0.000 0.442 77 A N -0.622 122.071 122.820 -0.212 0.000 2.066 77 A HA -0.065 4.255 4.320 0.000 0.000 0.218 77 A C 1.605 179.001 177.584 -0.313 0.000 1.157 77 A CA 1.181 53.089 52.037 -0.215 0.000 0.670 77 A CB -0.377 18.525 19.000 -0.164 0.000 0.804 77 A HN 0.550 nan 8.150 nan 0.000 0.453 78 N N -0.793 117.610 118.700 -0.495 0.000 2.251 78 N HA 0.172 4.912 4.740 0.000 0.000 0.217 78 N C 0.948 176.229 175.510 -0.382 0.000 1.124 78 N CA 0.748 53.466 53.050 -0.553 0.000 0.843 78 N CB 0.576 38.425 38.487 -1.063 0.000 1.024 78 N HN 0.553 nan 8.380 nan 0.000 0.501 79 G N 1.328 109.959 108.800 -0.281 0.000 2.162 79 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 79 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 79 G C 0.135 174.922 174.900 -0.189 0.000 0.976 79 G CA 0.330 45.311 45.100 -0.198 0.000 0.655 79 G HN 0.299 nan 8.290 nan 0.000 0.533 80 K N 0.899 121.157 120.400 -0.237 0.000 2.098 80 K HA 0.553 4.873 4.320 0.000 0.000 0.257 80 K C 1.257 177.758 176.600 -0.165 0.000 0.999 80 K CA 0.117 56.291 56.287 -0.189 0.000 0.924 80 K CB 0.948 33.324 32.500 -0.206 0.000 1.028 80 K HN 0.438 nan 8.250 nan 0.000 0.466 81 S N -0.006 115.612 115.700 -0.137 0.000 2.580 81 S HA 0.258 4.728 4.470 0.000 0.000 0.266 81 S C 0.486 174.962 174.600 -0.207 0.000 1.354 81 S CA -0.354 57.765 58.200 -0.136 0.000 1.008 81 S CB 0.975 64.115 63.200 -0.099 0.000 0.898 81 S HN 0.715 nan 8.310 nan 0.000 0.555 82 G N -0.054 108.619 108.800 -0.212 0.000 3.217 82 G HA2 0.620 4.580 3.960 0.000 0.000 0.213 82 G HA3 0.620 4.580 3.960 0.000 0.000 0.213 82 G C -0.872 173.837 174.900 -0.319 0.000 1.294 82 G CA -1.319 43.558 45.100 -0.372 0.000 0.987 82 G HN 0.645 nan 8.290 nan 0.000 0.584 83 F N 0.675 120.602 119.950 -0.039 0.000 2.450 83 F HA 0.304 4.831 4.527 0.000 0.000 0.339 83 F C 1.160 176.972 175.800 0.021 0.000 1.146 83 F CA -0.260 57.736 58.000 -0.005 0.000 1.267 83 F CB 0.977 39.987 39.000 0.017 0.000 1.178 83 F HN 0.177 nan 8.300 nan 0.000 0.585 84 K N 2.315 122.877 120.400 0.271 0.000 2.448 84 K HA -0.005 4.315 4.320 0.000 0.000 0.278 84 K C -0.041 176.643 176.600 0.139 0.000 1.009 84 K CA -0.554 55.828 56.287 0.159 0.000 0.995 84 K CB 0.495 33.077 32.500 0.136 0.000 0.917 84 K HN 0.471 nan 8.250 nan 0.000 0.481 85 Q N 0.000 119.856 119.800 0.093 0.000 2.315 85 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 85 Q CA 0.000 55.846 55.803 0.071 0.000 1.022 85 Q CB 0.000 28.770 28.738 0.054 0.000 1.108 85 Q HN 0.000 nan 8.270 nan 0.000 0.481