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 1gmb_1_A DATA FIRST_RESID 1 DATA SEQUENCE APAVPDKPVE VKGSQKTVMF PHAPHEKVEC VTCHHLVDGK ESYAKCGSSG DATA SEQUENCE CHDDLTAKKG EKSLYYVVHA RGELKHTSCL ACHSKVVAEK PELKKDLTGC DATA SEQUENCE AKSKCHP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.388 177.584 -0.326 0.000 1.274 1 A CA 0.000 51.897 52.037 -0.233 0.000 0.836 1 A CB 0.000 18.809 19.000 -0.318 0.000 0.831 2 P HA 0.525 nan 4.420 nan 0.000 0.271 2 P C 0.136 177.243 177.300 -0.322 0.000 1.233 2 P CA 0.336 63.224 63.100 -0.352 0.000 0.789 2 P CB 0.360 31.831 31.700 -0.383 0.000 0.951 3 A N 1.141 123.832 122.820 -0.216 0.000 2.462 3 A HA 0.210 4.529 4.320 -0.000 0.000 0.243 3 A C 0.321 177.772 177.584 -0.221 0.000 1.076 3 A CA -0.549 51.380 52.037 -0.179 0.000 0.773 3 A CB 0.082 19.009 19.000 -0.121 0.000 1.010 3 A HN 0.490 nan 8.150 nan 0.000 0.493 4 V N 4.413 124.198 119.914 -0.215 0.000 2.655 4 V HA 0.244 4.364 4.120 -0.000 0.000 0.300 4 V C -1.927 173.994 176.094 -0.289 0.000 1.044 4 V CA -1.408 60.706 62.300 -0.309 0.000 1.095 4 V CB 0.594 32.281 31.823 -0.227 0.000 0.952 4 V HN 0.858 nan 8.190 nan 0.000 0.485 5 P HA 0.126 nan 4.420 nan 0.000 0.265 5 P C -0.338 176.920 177.300 -0.071 0.000 1.193 5 P CA 0.105 63.114 63.100 -0.150 0.000 0.765 5 P CB 0.339 32.020 31.700 -0.031 0.000 0.823 6 D N 1.620 122.005 120.400 -0.025 0.000 2.340 6 D HA 0.045 4.685 4.640 -0.000 0.000 0.217 6 D C -0.109 176.203 176.300 0.021 0.000 1.081 6 D CA 0.324 54.323 54.000 -0.001 0.000 0.842 6 D CB 0.137 40.929 40.800 -0.013 0.000 0.934 6 D HN 0.280 nan 8.370 nan 0.000 0.511 7 K N 0.168 120.592 120.400 0.040 0.000 2.477 7 K HA 0.505 4.824 4.320 -0.000 0.000 0.255 7 K C -2.878 173.765 176.600 0.072 0.000 0.952 7 K CA -2.091 54.221 56.287 0.041 0.000 0.826 7 K CB 2.137 34.655 32.500 0.030 0.000 1.331 7 K HN -0.228 nan 8.250 nan 0.000 0.437 8 P HA -0.052 nan 4.420 nan 0.000 0.265 8 P C -0.864 176.494 177.300 0.098 0.000 1.193 8 P CA -0.377 62.755 63.100 0.053 0.000 0.765 8 P CB 0.451 32.160 31.700 0.015 0.000 0.823 9 V N -0.065 119.944 119.914 0.159 0.000 2.994 9 V HA 0.499 4.619 4.120 -0.000 0.000 0.318 9 V C -0.055 176.125 176.094 0.143 0.000 1.085 9 V CA -0.934 61.464 62.300 0.164 0.000 0.998 9 V CB 1.855 33.815 31.823 0.229 0.000 1.063 9 V HN 0.336 nan 8.190 nan 0.000 0.447 10 E N 1.093 121.359 120.200 0.109 0.000 2.259 10 E HA 0.493 4.842 4.350 -0.000 0.000 0.281 10 E C -1.240 175.408 176.600 0.079 0.000 1.027 10 E CA -0.492 55.960 56.400 0.086 0.000 0.838 10 E CB 1.977 31.718 29.700 0.068 0.000 1.066 10 E HN 0.607 nan 8.360 nan 0.000 0.401 11 V N 5.073 125.028 119.914 0.069 0.000 2.275 11 V HA 0.148 4.268 4.120 -0.000 0.000 0.272 11 V C -0.103 176.025 176.094 0.056 0.000 1.028 11 V CA -0.684 61.642 62.300 0.043 0.000 0.810 11 V CB 0.531 32.360 31.823 0.010 0.000 1.043 11 V HN 0.522 nan 8.190 nan 0.000 0.453 12 K N 3.149 123.584 120.400 0.059 0.000 2.297 12 K HA 0.540 4.860 4.320 -0.000 0.000 0.286 12 K C 0.751 177.399 176.600 0.080 0.000 1.053 12 K CA -0.031 56.297 56.287 0.069 0.000 0.940 12 K CB 1.725 34.261 32.500 0.059 0.000 1.019 12 K HN 0.766 nan 8.250 nan 0.000 0.475 13 G N 0.215 109.075 108.800 0.100 0.000 2.702 13 G HA2 0.053 4.013 3.960 -0.000 0.000 0.254 13 G HA3 0.053 4.013 3.960 -0.000 0.000 0.254 13 G C 0.842 175.798 174.900 0.093 0.000 1.380 13 G CA -0.421 44.751 45.100 0.119 0.000 1.042 13 G HN 0.566 nan 8.290 nan 0.000 0.557 14 S N -1.878 113.875 115.700 0.088 0.000 2.446 14 S HA -0.003 4.466 4.470 -0.000 0.000 0.225 14 S C 1.667 176.299 174.600 0.053 0.000 1.016 14 S CA 1.291 59.527 58.200 0.060 0.000 0.943 14 S CB 0.060 63.287 63.200 0.046 0.000 0.786 14 S HN 0.599 nan 8.310 nan 0.000 0.508 15 Q N -0.043 119.794 119.800 0.062 0.000 2.527 15 Q HA 0.334 4.674 4.340 -0.000 0.000 0.252 15 Q C -0.135 175.906 176.000 0.069 0.000 0.827 15 Q CA 0.152 55.987 55.803 0.054 0.000 0.979 15 Q CB 0.643 29.404 28.738 0.039 0.000 1.248 15 Q HN 0.340 nan 8.270 nan 0.000 0.578 16 K N 1.070 121.528 120.400 0.097 0.000 2.118 16 K HA 0.464 4.784 4.320 -0.000 0.000 0.254 16 K C -0.861 175.815 176.600 0.126 0.000 0.961 16 K CA -0.152 56.208 56.287 0.122 0.000 0.876 16 K CB 1.880 34.486 32.500 0.176 0.000 1.077 16 K HN -0.166 nan 8.250 nan 0.000 0.440 17 T N 1.261 115.885 114.554 0.116 0.000 2.812 17 T HA 0.329 4.679 4.350 -0.000 0.000 0.282 17 T C -0.869 173.887 174.700 0.093 0.000 0.990 17 T CA -0.641 61.516 62.100 0.095 0.000 0.960 17 T CB 1.319 70.231 68.868 0.074 0.000 0.948 17 T HN 0.141 nan 8.240 nan 0.000 0.438 18 V N 4.952 124.909 119.914 0.072 0.000 2.513 18 V HA 0.470 4.590 4.120 -0.000 0.000 0.299 18 V C -0.182 175.937 176.094 0.042 0.000 1.035 18 V CA -0.973 61.341 62.300 0.023 0.000 0.889 18 V CB 1.799 33.590 31.823 -0.054 0.000 0.988 18 V HN 0.783 nan 8.190 nan 0.000 0.440 19 M N 4.955 124.577 119.600 0.036 0.000 2.146 19 M HA 0.379 4.859 4.480 -0.000 0.000 0.357 19 M C -0.725 175.621 176.300 0.077 0.000 1.261 19 M CA -0.241 55.094 55.300 0.058 0.000 1.106 19 M CB 0.544 33.163 32.600 0.032 0.000 1.612 19 M HN 0.592 nan 8.290 nan 0.000 0.470 20 F N 7.408 127.338 119.950 -0.033 0.000 2.411 20 F HA 0.616 5.142 4.527 -0.001 0.000 0.352 20 F C -2.245 173.537 175.800 -0.031 0.000 1.123 20 F CA -2.177 55.779 58.000 -0.072 0.000 1.044 20 F CB 1.332 40.238 39.000 -0.156 0.000 1.135 20 F HN 0.300 nan 8.300 nan 0.000 0.461 21 P HA 0.284 nan 4.420 nan 0.000 0.303 21 P C -0.633 176.245 177.300 -0.704 0.000 1.370 21 P CA -0.176 62.611 63.100 -0.521 0.000 0.854 21 P CB 1.283 32.823 31.700 -0.268 0.000 0.946 22 H N 2.593 121.482 119.070 -0.303 0.000 2.395 22 H HA -0.033 4.522 4.556 -0.001 0.000 0.299 22 H C 2.161 177.523 175.328 0.058 0.000 1.070 22 H CA 2.286 58.324 56.048 -0.018 0.000 1.356 22 H CB -0.272 29.572 29.762 0.137 0.000 1.401 22 H HN 0.481 nan 8.280 nan 0.000 0.524 23 A N 1.561 124.446 122.820 0.108 0.000 1.884 23 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 23 A C -0.058 177.522 177.584 -0.006 0.000 1.197 23 A CA 1.955 54.020 52.037 0.047 0.000 0.637 23 A CB -1.503 17.500 19.000 0.005 0.000 0.827 23 A HN 0.391 nan 8.150 nan 0.000 0.450 24 P HA -0.109 nan 4.420 nan 0.000 0.234 24 P C -0.115 176.987 177.300 -0.330 0.000 1.167 24 P CA 1.276 64.232 63.100 -0.240 0.000 0.763 24 P CB -0.375 31.116 31.700 -0.348 0.000 0.835 25 H N -0.582 118.494 119.070 0.011 0.000 2.505 25 H HA 0.081 4.637 4.556 -0.000 0.000 0.286 25 H C 1.765 177.157 175.328 0.106 0.000 1.072 25 H CA -0.068 56.028 56.048 0.079 0.000 1.141 25 H CB -0.222 29.629 29.762 0.148 0.000 1.550 25 H HN 0.318 nan 8.280 nan 0.000 0.547 26 E N 1.138 121.425 120.200 0.144 0.000 2.209 26 E HA -0.172 4.177 4.350 -0.000 0.000 0.196 26 E C 1.051 177.714 176.600 0.106 0.000 0.993 26 E CA 0.904 57.379 56.400 0.125 0.000 0.819 26 E CB 0.068 29.812 29.700 0.072 0.000 0.745 26 E HN 0.165 nan 8.360 nan 0.000 0.477 27 K N 0.877 121.329 120.400 0.087 0.000 2.426 27 K HA 0.153 4.473 4.320 -0.000 0.000 0.193 27 K C 0.207 176.863 176.600 0.093 0.000 1.028 27 K CA 0.082 56.413 56.287 0.072 0.000 1.047 27 K CB 0.752 33.278 32.500 0.043 0.000 0.821 27 K HN 0.046 nan 8.250 nan 0.000 0.513 28 V N 2.678 122.674 119.914 0.136 0.000 2.546 28 V HA 0.076 4.195 4.120 -0.000 0.000 0.284 28 V C 0.525 176.705 176.094 0.142 0.000 1.050 28 V CA -0.648 61.738 62.300 0.143 0.000 0.981 28 V CB 1.132 33.073 31.823 0.196 0.000 0.990 28 V HN 0.157 nan 8.190 nan 0.000 0.474 29 E N 2.113 122.380 120.200 0.113 0.000 2.414 29 E HA 0.012 4.361 4.350 -0.000 0.000 0.263 29 E C 0.793 177.477 176.600 0.140 0.000 1.000 29 E CA -0.334 56.134 56.400 0.114 0.000 0.914 29 E CB 0.592 30.344 29.700 0.086 0.000 0.948 29 E HN 0.801 nan 8.360 nan 0.000 0.444 30 C N 2.287 121.698 119.300 0.185 0.000 2.401 30 C HA -0.164 4.296 4.460 -0.000 0.000 0.276 30 C C 2.514 177.612 174.990 0.180 0.000 1.233 30 C CA 0.350 59.533 59.018 0.275 0.000 1.753 30 C CB -0.697 27.267 27.740 0.373 0.000 2.029 30 C HN 0.711 nan 8.230 nan 0.000 0.478 31 V N 0.884 120.857 119.914 0.098 0.000 2.867 31 V HA -0.196 3.924 4.120 -0.000 0.000 0.260 31 V C 2.342 178.445 176.094 0.015 0.000 1.099 31 V CA 2.453 64.768 62.300 0.025 0.000 1.122 31 V CB -0.694 31.145 31.823 0.027 0.000 0.708 31 V HN 0.690 nan 8.190 nan 0.000 0.490 32 T N -1.059 113.514 114.554 0.031 0.000 2.746 32 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 32 T C 1.767 176.438 174.700 -0.048 0.000 1.039 32 T CA 2.092 64.202 62.100 0.016 0.000 1.142 32 T CB -0.345 68.541 68.868 0.031 0.000 0.866 32 T HN 0.677 nan 8.240 nan 0.000 0.444 33 C N -0.223 118.997 119.300 -0.134 0.000 2.543 33 C HA 0.143 4.603 4.460 -0.000 0.000 0.289 33 C C 1.326 176.069 174.990 -0.412 0.000 1.368 33 C CA -0.506 58.322 59.018 -0.316 0.000 1.778 33 C CB -0.664 26.770 27.740 -0.510 0.000 2.155 33 C HN 0.528 nan 8.230 nan 0.000 0.529 34 H N 2.295 121.253 119.070 -0.188 0.000 2.799 34 H HA 0.156 4.712 4.556 -0.001 0.000 0.225 34 H C 0.213 175.308 175.328 -0.388 0.000 1.904 34 H CA 0.130 55.969 56.048 -0.349 0.000 1.344 34 H CB -0.865 28.650 29.762 -0.412 0.000 1.744 34 H HN 0.723 nan 8.280 nan 0.000 0.542 35 H N -0.426 118.484 119.070 -0.266 0.000 2.757 35 H HA 0.153 4.708 4.556 -0.001 0.000 0.370 35 H C 0.203 175.377 175.328 -0.256 0.000 1.172 35 H CA -0.669 55.175 56.048 -0.340 0.000 1.426 35 H CB 0.607 29.882 29.762 -0.811 0.000 1.438 35 H HN 0.210 nan 8.280 nan 0.000 0.612 36 L N 1.570 122.796 121.223 0.005 0.000 2.461 36 L HA 0.259 4.598 4.340 -0.000 0.000 0.272 36 L C -0.361 176.585 176.870 0.127 0.000 1.197 36 L CA -0.610 54.237 54.840 0.012 0.000 0.836 36 L CB 0.623 42.706 42.059 0.040 0.000 1.105 36 L HN 0.464 nan 8.230 nan 0.000 0.477 37 V N 1.242 121.179 119.914 0.039 0.000 2.525 37 V HA 0.217 4.337 4.120 -0.000 0.000 0.299 37 V C -0.574 175.542 176.094 0.037 0.000 1.034 37 V CA -0.518 61.823 62.300 0.069 0.000 0.863 37 V CB 1.534 33.362 31.823 0.008 0.000 0.999 37 V HN 0.846 nan 8.190 nan 0.000 0.423 38 D N 3.968 124.397 120.400 0.049 0.000 2.772 38 D HA -0.181 4.459 4.640 -0.000 0.000 0.233 38 D C 1.369 177.684 176.300 0.025 0.000 1.143 38 D CA 1.857 55.875 54.000 0.031 0.000 0.700 38 D CB -1.151 39.659 40.800 0.017 0.000 1.076 38 D HN 1.489 nan 8.370 nan 0.000 0.430 39 G N -0.845 107.976 108.800 0.035 0.000 2.175 39 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.265 39 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.265 39 G C 0.335 175.244 174.900 0.015 0.000 0.979 39 G CA 1.092 46.208 45.100 0.027 0.000 0.663 39 G HN 0.529 nan 8.290 nan 0.000 0.533 40 K N 0.225 120.628 120.400 0.005 0.000 2.267 40 K HA 0.500 4.820 4.320 -0.000 0.000 0.246 40 K C 0.078 176.654 176.600 -0.040 0.000 0.954 40 K CA -0.815 55.466 56.287 -0.010 0.000 0.824 40 K CB 1.699 34.194 32.500 -0.008 0.000 1.167 40 K HN 0.283 nan 8.250 nan 0.000 0.431 41 E N 0.813 120.985 120.200 -0.045 0.000 2.383 41 E HA 0.144 4.494 4.350 -0.000 0.000 0.264 41 E C -0.725 175.786 176.600 -0.149 0.000 1.050 41 E CA 0.029 56.362 56.400 -0.111 0.000 0.896 41 E CB 1.398 31.076 29.700 -0.037 0.000 0.982 41 E HN 0.271 nan 8.360 nan 0.000 0.424 42 S N 2.145 117.649 115.700 -0.326 0.000 2.562 42 S HA 0.304 4.774 4.470 -0.000 0.000 0.274 42 S C -1.416 172.894 174.600 -0.483 0.000 1.160 42 S CA -0.558 57.483 58.200 -0.265 0.000 0.933 42 S CB 0.439 63.532 63.200 -0.179 0.000 1.100 42 S HN 0.521 nan 8.310 nan 0.000 0.468 43 Y N 2.086 122.313 120.300 -0.121 0.000 2.660 43 Y HA 0.505 5.055 4.550 -0.001 0.000 0.254 43 Y C 1.121 176.963 175.900 -0.098 0.000 1.176 43 Y CA -0.065 57.898 58.100 -0.228 0.000 1.195 43 Y CB 0.491 38.751 38.460 -0.333 0.000 1.190 43 Y HN 0.787 nan 8.280 nan 0.000 0.535 44 A N 0.830 123.672 122.820 0.036 0.000 2.406 44 A HA 0.201 4.521 4.320 -0.000 0.000 0.243 44 A C 0.366 177.985 177.584 0.058 0.000 1.082 44 A CA -0.508 51.550 52.037 0.035 0.000 0.786 44 A CB 0.297 19.296 19.000 -0.002 0.000 1.029 44 A HN 0.365 nan 8.150 nan 0.000 0.495 45 K N 0.371 120.802 120.400 0.052 0.000 2.489 45 K HA 0.049 4.369 4.320 -0.000 0.000 0.278 45 K C 0.967 177.593 176.600 0.044 0.000 1.000 45 K CA -0.052 56.268 56.287 0.055 0.000 1.012 45 K CB 0.201 32.729 32.500 0.046 0.000 0.903 45 K HN 0.717 nan 8.250 nan 0.000 0.485 46 C N 1.980 121.303 119.300 0.039 0.000 2.401 46 C HA -0.126 4.334 4.460 -0.000 0.000 0.276 46 C C 2.109 177.183 174.990 0.141 0.000 1.233 46 C CA 1.137 60.208 59.018 0.089 0.000 1.753 46 C CB -1.027 26.724 27.740 0.018 0.000 2.029 46 C HN 1.032 nan 8.230 nan 0.000 0.478 47 G N 0.357 109.211 108.800 0.091 0.000 3.279 47 G HA2 0.203 4.163 3.960 -0.000 0.000 0.230 47 G HA3 0.203 4.163 3.960 -0.000 0.000 0.230 47 G C 0.413 175.343 174.900 0.050 0.000 1.230 47 G CA 0.075 45.230 45.100 0.091 0.000 0.891 47 G HN 0.490 nan 8.290 nan 0.000 0.518 48 S N 0.306 116.024 115.700 0.029 0.000 2.573 48 S HA 0.224 4.693 4.470 -0.000 0.000 0.277 48 S C 0.902 175.499 174.600 -0.006 0.000 1.346 48 S CA -0.292 57.913 58.200 0.008 0.000 1.034 48 S CB 0.776 63.974 63.200 -0.004 0.000 0.879 48 S HN 0.333 nan 8.310 nan 0.000 0.528 49 S N 1.709 117.407 115.700 -0.004 0.000 2.525 49 S HA 0.406 4.876 4.470 -0.000 0.000 0.285 49 S C 1.390 175.976 174.600 -0.024 0.000 1.283 49 S CA 0.358 58.553 58.200 -0.008 0.000 1.072 49 S CB 0.258 63.456 63.200 -0.003 0.000 0.867 49 S HN 1.164 nan 8.310 nan 0.000 0.492 50 G N 1.353 110.134 108.800 -0.032 0.000 2.176 50 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.232 50 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.232 50 G C 0.444 175.292 174.900 -0.088 0.000 0.986 50 G CA 0.050 45.123 45.100 -0.045 0.000 0.643 50 G HN 0.714 nan 8.290 nan 0.000 0.522 51 C N -0.957 118.270 119.300 -0.122 0.000 2.619 51 C HA 0.605 5.065 4.460 -0.000 0.000 0.073 51 C C 0.939 175.702 174.990 -0.377 0.000 2.364 51 C CA -0.226 58.627 59.018 -0.276 0.000 1.846 51 C CB -0.151 27.464 27.740 -0.208 0.000 2.824 51 C HN 0.448 nan 8.230 nan 0.000 0.336 52 H N 2.170 121.268 119.070 0.048 0.000 2.553 52 H HA 0.143 4.698 4.556 -0.001 0.000 0.222 52 H C -0.156 175.203 175.328 0.052 0.000 1.779 52 H CA 0.165 56.250 56.048 0.061 0.000 1.241 52 H CB -0.677 29.126 29.762 0.068 0.000 1.647 52 H HN 0.638 nan 8.280 nan 0.000 0.523 53 D N -1.020 119.416 120.400 0.060 0.000 2.328 53 D HA -0.092 4.547 4.640 -0.000 0.000 0.226 53 D C 0.203 176.540 176.300 0.062 0.000 1.066 53 D CA -0.074 53.959 54.000 0.054 0.000 0.861 53 D CB 0.248 41.060 40.800 0.020 0.000 0.912 53 D HN 0.116 nan 8.370 nan 0.000 0.521 54 D N 0.947 121.397 120.400 0.084 0.000 2.428 54 D HA 0.112 4.752 4.640 -0.000 0.000 0.221 54 D C 0.772 177.129 176.300 0.093 0.000 1.123 54 D CA -0.457 53.586 54.000 0.071 0.000 0.869 54 D CB 0.738 41.575 40.800 0.061 0.000 1.032 54 D HN 0.080 nan 8.370 nan 0.000 0.506 55 L N 2.780 124.050 121.223 0.077 0.000 2.611 55 L HA 0.099 4.439 4.340 -0.000 0.000 0.229 55 L C 1.669 178.581 176.870 0.070 0.000 1.137 55 L CA 0.308 55.202 54.840 0.091 0.000 0.901 55 L CB -0.130 41.977 42.059 0.080 0.000 1.098 55 L HN 0.392 nan 8.230 nan 0.000 0.456 56 T N -4.105 110.472 114.554 0.039 0.000 2.989 56 T HA 0.315 4.664 4.350 -0.000 0.000 0.250 56 T C 0.948 175.621 174.700 -0.045 0.000 0.981 56 T CA 0.296 62.394 62.100 -0.004 0.000 0.980 56 T CB 0.279 69.141 68.868 -0.010 0.000 1.133 56 T HN 0.103 nan 8.240 nan 0.000 0.489 57 A N 1.530 124.339 122.820 -0.019 0.000 2.425 57 A HA 0.579 4.899 4.320 -0.000 0.000 0.242 57 A C 1.064 178.615 177.584 -0.056 0.000 1.077 57 A CA -0.345 51.667 52.037 -0.043 0.000 0.781 57 A CB 0.445 19.433 19.000 -0.020 0.000 1.020 57 A HN 0.217 nan 8.150 nan 0.000 0.494 58 K N -0.173 120.162 120.400 -0.108 0.000 2.356 58 K HA 0.078 4.398 4.320 -0.000 0.000 0.195 58 K C 0.368 177.038 176.600 0.116 0.000 1.037 58 K CA 1.156 57.379 56.287 -0.106 0.000 1.014 58 K CB 0.127 32.500 32.500 -0.211 0.000 0.815 58 K HN 0.796 nan 8.250 nan 0.000 0.507 59 K N -1.947 118.431 120.400 -0.037 0.000 2.495 59 K HA 0.742 5.061 4.320 -0.000 0.000 0.268 59 K C -0.552 175.864 176.600 -0.307 0.000 1.008 59 K CA -0.997 55.109 56.287 -0.301 0.000 0.882 59 K CB 1.823 34.127 32.500 -0.326 0.000 1.443 59 K HN -0.021 nan 8.250 nan 0.000 0.447 60 G N 0.578 109.055 108.800 -0.539 0.000 2.674 60 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.686 60 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.686 60 G C -0.057 174.783 174.900 -0.100 0.000 1.195 60 G CA -0.418 44.534 45.100 -0.246 0.000 0.776 60 G HN 0.699 nan 8.290 nan 0.000 0.654 61 E N 0.102 120.310 120.200 0.014 0.000 2.265 61 E HA -0.115 4.234 4.350 -0.000 0.000 0.196 61 E C 2.148 178.916 176.600 0.280 0.000 0.996 61 E CA 1.249 57.755 56.400 0.175 0.000 0.832 61 E CB 0.032 29.815 29.700 0.139 0.000 0.756 61 E HN 0.557 nan 8.360 nan 0.000 0.491 62 K N 0.656 121.153 120.400 0.162 0.000 2.459 62 K HA 0.039 4.359 4.320 -0.000 0.000 0.193 62 K C 0.816 177.545 176.600 0.214 0.000 1.030 62 K CA -0.077 56.307 56.287 0.162 0.000 1.026 62 K CB 0.345 32.884 32.500 0.064 0.000 0.809 62 K HN -0.135 nan 8.250 nan 0.000 0.504 63 S N 1.450 117.278 115.700 0.212 0.000 2.455 63 S HA 0.058 4.528 4.470 -0.000 0.000 0.278 63 S C 0.979 175.738 174.600 0.266 0.000 1.216 63 S CA -0.580 57.753 58.200 0.222 0.000 1.055 63 S CB 0.544 63.869 63.200 0.209 0.000 0.939 63 S HN 0.187 nan 8.310 nan 0.000 0.494 64 L N 6.895 128.259 121.223 0.235 0.000 2.093 64 L HA 0.059 4.398 4.340 -0.000 0.000 0.208 64 L C 1.752 178.734 176.870 0.186 0.000 1.085 64 L CA 1.866 56.809 54.840 0.172 0.000 0.755 64 L CB -1.146 41.009 42.059 0.159 0.000 0.904 64 L HN 0.937 nan 8.230 nan 0.000 0.435 65 Y N -1.450 118.947 120.300 0.161 0.000 2.145 65 Y HA -0.359 4.191 4.550 0.000 0.000 0.286 65 Y C 2.515 178.590 175.900 0.293 0.000 1.145 65 Y CA 2.240 60.492 58.100 0.252 0.000 1.148 65 Y CB -0.481 38.075 38.460 0.159 0.000 0.981 65 Y HN 0.342 nan 8.280 nan 0.000 0.507 66 Y N 0.450 120.933 120.300 0.305 0.000 2.200 66 Y HA -0.193 4.356 4.550 -0.000 0.000 0.290 66 Y C 2.513 178.415 175.900 0.003 0.000 1.137 66 Y CA 2.103 60.305 58.100 0.170 0.000 1.163 66 Y CB -0.735 37.813 38.460 0.146 0.000 0.988 66 Y HN 0.074 nan 8.280 nan 0.000 0.518 67 V N -2.851 117.049 119.914 -0.024 0.000 3.078 67 V HA -0.099 4.020 4.120 -0.000 0.000 0.265 67 V C 1.709 177.622 176.094 -0.302 0.000 1.122 67 V CA 1.419 63.573 62.300 -0.243 0.000 1.141 67 V CB -0.972 30.597 31.823 -0.424 0.000 0.735 67 V HN 0.245 nan 8.190 nan 0.000 0.498 68 V N 0.548 120.291 119.914 -0.284 0.000 2.581 68 V HA 0.070 4.190 4.120 -0.000 0.000 0.240 68 V C 2.249 178.005 176.094 -0.564 0.000 1.054 68 V CA 1.768 63.802 62.300 -0.443 0.000 1.076 68 V CB -0.417 31.092 31.823 -0.523 0.000 0.748 68 V HN 0.627 nan 8.190 nan 0.000 0.474 69 H N -0.051 118.784 119.070 -0.392 0.000 2.592 69 H HA 0.528 5.084 4.556 -0.000 0.000 0.265 69 H C 1.042 176.198 175.328 -0.287 0.000 0.955 69 H CA 0.387 56.215 56.048 -0.366 0.000 1.175 69 H CB -0.065 29.356 29.762 -0.568 0.000 1.433 69 H HN 0.424 nan 8.280 nan 0.000 0.537 70 A N 1.164 123.816 122.820 -0.279 0.000 2.498 70 A HA 0.117 4.437 4.320 -0.000 0.000 0.239 70 A C 0.966 178.420 177.584 -0.217 0.000 1.068 70 A CA -0.045 51.788 52.037 -0.339 0.000 0.766 70 A CB 0.326 18.838 19.000 -0.815 0.000 1.003 70 A HN 0.511 nan 8.150 nan 0.000 0.497 71 R N 2.092 122.517 120.500 -0.125 0.000 2.437 71 R HA 0.120 4.460 4.340 -0.000 0.000 0.257 71 R C 1.216 177.474 176.300 -0.069 0.000 0.927 71 R CA 0.398 56.449 56.100 -0.081 0.000 1.078 71 R CB 0.613 30.893 30.300 -0.033 0.000 1.161 71 R HN 0.831 nan 8.270 nan 0.000 0.529 72 G N 1.222 109.972 108.800 -0.082 0.000 2.583 72 G HA2 0.003 3.963 3.960 -0.000 0.000 0.275 72 G HA3 0.003 3.963 3.960 -0.000 0.000 0.275 72 G C -0.535 174.336 174.900 -0.048 0.000 1.342 72 G CA -0.482 44.596 45.100 -0.037 0.000 1.030 72 G HN 0.078 nan 8.290 nan 0.000 0.520 73 E N -0.130 120.060 120.200 -0.016 0.000 2.166 73 E HA 0.406 4.756 4.350 -0.000 0.000 0.279 73 E C -0.020 176.563 176.600 -0.030 0.000 1.095 73 E CA 0.157 56.542 56.400 -0.024 0.000 0.888 73 E CB 0.883 30.578 29.700 -0.010 0.000 1.041 73 E HN 0.207 nan 8.360 nan 0.000 0.414 74 L N 2.531 123.714 121.223 -0.067 0.000 2.303 74 L HA 0.385 4.725 4.340 -0.000 0.000 0.266 74 L C 1.171 177.959 176.870 -0.137 0.000 1.011 74 L CA -0.995 53.795 54.840 -0.083 0.000 0.818 74 L CB 1.610 43.598 42.059 -0.118 0.000 1.326 74 L HN 0.489 nan 8.230 nan 0.000 0.435 75 K N -0.383 119.892 120.400 -0.208 0.000 2.288 75 K HA 0.042 4.361 4.320 -0.000 0.000 0.201 75 K C -0.024 176.133 176.600 -0.739 0.000 1.048 75 K CA 0.789 56.821 56.287 -0.426 0.000 0.956 75 K CB 0.066 32.288 32.500 -0.464 0.000 0.746 75 K HN 0.391 nan 8.250 nan 0.000 0.461 76 H N -1.165 117.823 119.070 -0.137 0.000 2.977 76 H HA 0.204 4.760 4.556 -0.001 0.000 0.350 76 H C -0.638 174.615 175.328 -0.125 0.000 1.238 76 H CA -0.731 55.231 56.048 -0.144 0.000 1.124 76 H CB 1.506 31.133 29.762 -0.226 0.000 1.866 76 H HN -0.230 nan 8.280 nan 0.000 0.550 77 T N 1.689 116.262 114.554 0.033 0.000 2.780 77 T HA 0.281 4.630 4.350 -0.000 0.000 0.294 77 T C 0.724 175.360 174.700 -0.107 0.000 0.949 77 T CA -0.607 61.466 62.100 -0.045 0.000 1.074 77 T CB 0.387 69.238 68.868 -0.028 0.000 0.910 77 T HN 0.576 nan 8.240 nan 0.000 0.501 78 S N 1.398 117.005 115.700 -0.156 0.000 2.693 78 S HA 0.219 4.689 4.470 -0.000 0.000 0.276 78 S C 1.585 176.031 174.600 -0.258 0.000 1.192 78 S CA -0.901 57.160 58.200 -0.231 0.000 0.994 78 S CB 0.519 63.559 63.200 -0.268 0.000 1.012 78 S HN 0.789 nan 8.310 nan 0.000 0.550 79 C N 0.490 119.580 119.300 -0.350 0.000 2.413 79 C HA -0.053 4.407 4.460 -0.000 0.000 0.277 79 C C 2.679 177.384 174.990 -0.475 0.000 1.228 79 C CA 0.210 58.944 59.018 -0.473 0.000 1.731 79 C CB -1.582 25.851 27.740 -0.513 0.000 2.042 79 C HN 0.775 nan 8.230 nan 0.000 0.468 80 L N 1.139 122.167 121.223 -0.324 0.000 2.093 80 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 80 L C 2.866 179.686 176.870 -0.083 0.000 1.085 80 L CA 2.139 56.881 54.840 -0.163 0.000 0.755 80 L CB -1.735 40.251 42.059 -0.121 0.000 0.904 80 L HN 0.372 nan 8.230 nan 0.000 0.435 81 A N -0.814 121.937 122.820 -0.114 0.000 1.883 81 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 81 A C 2.592 180.164 177.584 -0.020 0.000 1.186 81 A CA 1.942 53.938 52.037 -0.068 0.000 0.624 81 A CB -1.211 17.735 19.000 -0.090 0.000 0.822 81 A HN 0.537 nan 8.150 nan 0.000 0.444 82 C N -0.979 118.309 119.300 -0.019 0.000 2.466 82 C HA -0.041 4.419 4.460 -0.000 0.000 0.278 82 C C 2.531 177.616 174.990 0.159 0.000 1.288 82 C CA 1.169 60.222 59.018 0.058 0.000 1.722 82 C CB -1.600 26.184 27.740 0.074 0.000 2.017 82 C HN 0.722 nan 8.230 nan 0.000 0.488 83 H N -0.195 118.872 119.070 -0.005 0.000 2.421 83 H HA -0.111 4.445 4.556 -0.000 0.000 0.298 83 H C 2.528 177.851 175.328 -0.008 0.000 1.087 83 H CA 1.391 57.438 56.048 -0.002 0.000 1.330 83 H CB 0.066 29.826 29.762 -0.004 0.000 1.388 83 H HN 0.474 nan 8.280 nan 0.000 0.526 84 S N 0.576 116.344 115.700 0.113 0.000 2.368 84 S HA -0.131 4.338 4.470 -0.000 0.000 0.225 84 S C 1.937 176.558 174.600 0.036 0.000 1.030 84 S CA 1.194 59.427 58.200 0.054 0.000 0.999 84 S CB -0.024 63.194 63.200 0.031 0.000 0.844 84 S HN 0.415 nan 8.310 nan 0.000 0.459 85 K N 0.600 121.022 120.400 0.038 0.000 2.097 85 K HA -0.001 4.319 4.320 -0.000 0.000 0.205 85 K C 2.027 178.637 176.600 0.016 0.000 1.050 85 K CA 1.023 57.325 56.287 0.024 0.000 0.938 85 K CB -0.309 32.206 32.500 0.025 0.000 0.718 85 K HN 0.146 nan 8.250 nan 0.000 0.442 86 V N 0.916 120.842 119.914 0.021 0.000 2.343 86 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 86 V C 2.187 178.265 176.094 -0.028 0.000 1.051 86 V CA 1.438 63.731 62.300 -0.012 0.000 1.036 86 V CB -0.262 31.535 31.823 -0.044 0.000 0.654 86 V HN 0.088 nan 8.190 nan 0.000 0.451 87 V N 0.273 120.174 119.914 -0.022 0.000 2.515 87 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 87 V C 2.660 178.748 176.094 -0.011 0.000 1.058 87 V CA 1.753 64.039 62.300 -0.023 0.000 1.064 87 V CB -0.919 30.897 31.823 -0.011 0.000 0.675 87 V HN 0.561 nan 8.190 nan 0.000 0.461 88 A N -0.288 122.531 122.820 -0.003 0.000 1.933 88 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 88 A C 2.148 179.728 177.584 -0.006 0.000 1.175 88 A CA 1.935 53.971 52.037 -0.001 0.000 0.628 88 A CB -0.329 18.673 19.000 0.003 0.000 0.814 88 A HN 0.645 nan 8.150 nan 0.000 0.444 89 E N -0.808 119.386 120.200 -0.009 0.000 2.250 89 E HA 0.023 4.372 4.350 -0.000 0.000 0.192 89 E C 0.033 176.622 176.600 -0.017 0.000 0.986 89 E CA 0.551 56.944 56.400 -0.011 0.000 0.849 89 E CB 0.142 29.835 29.700 -0.011 0.000 0.797 89 E HN 0.431 nan 8.360 nan 0.000 0.482 90 K N 1.242 121.627 120.400 -0.024 0.000 2.842 90 K HA 0.160 4.480 4.320 -0.000 0.000 0.176 90 K C -2.251 174.331 176.600 -0.030 0.000 1.080 90 K CA -1.256 55.012 56.287 -0.030 0.000 0.954 90 K CB 1.575 34.049 32.500 -0.043 0.000 1.203 90 K HN -0.084 nan 8.250 nan 0.000 0.611 91 P HA -0.260 nan 4.420 nan 0.000 0.220 91 P C 0.910 178.199 177.300 -0.018 0.000 1.144 91 P CA 1.312 64.403 63.100 -0.016 0.000 0.800 91 P CB 0.319 32.013 31.700 -0.010 0.000 0.772 92 E N 0.604 120.791 120.200 -0.022 0.000 2.409 92 E HA -0.114 4.236 4.350 -0.000 0.000 0.198 92 E C 1.446 178.028 176.600 -0.030 0.000 1.024 92 E CA 0.704 57.091 56.400 -0.023 0.000 0.861 92 E CB -0.842 28.844 29.700 -0.023 0.000 0.788 92 E HN 0.361 nan 8.360 nan 0.000 0.521 93 L N 0.459 121.658 121.223 -0.040 0.000 2.769 93 L HA 0.231 4.570 4.340 -0.000 0.000 0.240 93 L C 2.302 179.143 176.870 -0.047 0.000 1.163 93 L CA -0.254 54.553 54.840 -0.055 0.000 0.962 93 L CB 0.056 42.062 42.059 -0.087 0.000 1.258 93 L HN -0.021 nan 8.230 nan 0.000 0.513 94 K N 1.383 121.768 120.400 -0.026 0.000 2.020 94 K HA -0.282 4.037 4.320 -0.000 0.000 0.212 94 K C 2.141 178.743 176.600 0.003 0.000 1.050 94 K CA 1.908 58.190 56.287 -0.009 0.000 0.929 94 K CB 0.165 32.664 32.500 -0.001 0.000 0.714 94 K HN 0.002 nan 8.250 nan 0.000 0.443 95 K N 1.070 121.472 120.400 0.003 0.000 2.026 95 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 95 K C 1.639 178.249 176.600 0.016 0.000 1.048 95 K CA 2.183 58.480 56.287 0.016 0.000 0.929 95 K CB -0.305 32.202 32.500 0.012 0.000 0.713 95 K HN 0.205 nan 8.250 nan 0.000 0.439 96 D N 0.113 120.509 120.400 -0.007 0.000 2.104 96 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 96 D C 1.734 178.023 176.300 -0.017 0.000 0.994 96 D CA 1.370 55.359 54.000 -0.018 0.000 0.830 96 D CB 0.003 40.775 40.800 -0.048 0.000 0.959 96 D HN 0.257 nan 8.370 nan 0.000 0.452 97 L N -0.278 120.917 121.223 -0.045 0.000 2.416 97 L HA 0.085 4.425 4.340 -0.000 0.000 0.216 97 L C 1.778 178.735 176.870 0.145 0.000 1.098 97 L CA 1.064 55.877 54.840 -0.045 0.000 0.840 97 L CB 0.011 41.865 42.059 -0.343 0.000 0.981 97 L HN 0.099 nan 8.230 nan 0.000 0.462 98 T N -4.385 110.223 114.554 0.090 0.000 3.058 98 T HA 0.196 4.546 4.350 -0.000 0.000 0.278 98 T C 0.960 175.722 174.700 0.103 0.000 0.974 98 T CA 0.055 62.220 62.100 0.109 0.000 0.893 98 T CB 0.257 69.174 68.868 0.082 0.000 1.138 98 T HN 0.101 nan 8.240 nan 0.000 0.529 99 G N 0.246 109.102 108.800 0.094 0.000 2.398 99 G HA2 0.326 4.286 3.960 -0.000 0.000 0.246 99 G HA3 0.326 4.286 3.960 -0.000 0.000 0.246 99 G C 0.928 175.919 174.900 0.152 0.000 1.289 99 G CA -0.332 44.827 45.100 0.098 0.000 0.869 99 G HN 0.457 nan 8.290 nan 0.000 0.543 100 C N 1.501 120.874 119.300 0.123 0.000 2.481 100 C HA 0.503 4.963 4.460 -0.000 0.000 0.275 100 C C 1.606 176.648 174.990 0.087 0.000 1.419 100 C CA 0.661 59.751 59.018 0.118 0.000 1.773 100 C CB -1.546 26.222 27.740 0.046 0.000 1.862 100 C HN 0.922 nan 8.230 nan 0.000 0.530 101 A N -0.848 122.028 122.820 0.092 0.000 2.549 101 A HA 0.664 4.984 4.320 -0.000 0.000 0.297 101 A C 0.196 177.830 177.584 0.084 0.000 1.061 101 A CA -0.353 51.733 52.037 0.081 0.000 0.690 101 A CB 0.592 19.614 19.000 0.036 0.000 1.287 101 A HN 0.051 nan 8.150 nan 0.000 0.402 102 K N -0.580 119.870 120.400 0.083 0.000 3.209 102 K HA -0.150 4.170 4.320 -0.000 0.000 0.289 102 K C 0.512 177.147 176.600 0.059 0.000 1.191 102 K CA 1.435 57.758 56.287 0.061 0.000 0.851 102 K CB -2.385 30.140 32.500 0.041 0.000 1.242 102 K HN 1.353 nan 8.250 nan 0.000 0.480 103 S N -1.316 114.434 115.700 0.085 0.000 2.719 103 S HA 0.471 4.941 4.470 -0.000 0.000 0.285 103 S C 1.091 175.715 174.600 0.040 0.000 1.137 103 S CA -0.894 57.345 58.200 0.064 0.000 1.012 103 S CB 1.394 64.650 63.200 0.093 0.000 1.134 103 S HN -0.033 nan 8.310 nan 0.000 0.544 104 K N -0.168 120.242 120.400 0.017 0.000 2.288 104 K HA 0.091 4.410 4.320 -0.000 0.000 0.201 104 K C 1.944 178.533 176.600 -0.019 0.000 1.048 104 K CA 0.665 56.950 56.287 -0.003 0.000 0.956 104 K CB -1.035 31.454 32.500 -0.018 0.000 0.746 104 K HN 0.650 nan 8.250 nan 0.000 0.461 105 C N -0.195 119.076 119.300 -0.047 0.000 2.505 105 C HA 0.042 4.502 4.460 -0.000 0.000 0.279 105 C C 0.974 175.789 174.990 -0.292 0.000 1.316 105 C CA -0.010 58.894 59.018 -0.191 0.000 1.720 105 C CB -0.496 27.064 27.740 -0.298 0.000 2.050 105 C HN 0.351 nan 8.230 nan 0.000 0.493 106 H N 0.337 119.443 119.070 0.061 0.000 2.530 106 H HA 0.322 4.878 4.556 -0.000 0.000 0.246 106 H C -2.590 172.764 175.328 0.044 0.000 1.346 106 H CA -1.774 54.309 56.048 0.058 0.000 1.424 106 H CB 0.026 29.829 29.762 0.068 0.000 1.445 106 H HN 0.277 nan 8.280 nan 0.000 0.511 107 P HA 0.000 nan 4.420 nan 0.000 0.216 107 P CA 0.000 63.146 63.100 0.077 0.000 0.800 107 P CB 0.000 31.730 31.700 0.051 0.000 0.726