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 2wg8_1_A DATA FIRST_RESID 15 DATA SEQUENCE QAcSRTcESQ FcTIAPLLRY GKYcGILYSG cPGERPcDAL DAccMVHDHc DATA SEQUENCE VDTHNDDYLN TMcNENLLSc IDRVSGATFP GNKcNVGQTA SVIRGVIETA DATA SEQUENCE VFAGKILH 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 15 Q HA 0.000 nan 4.340 nan 0.000 0.214 15 Q C 0.000 175.986 176.000 -0.023 0.000 1.003 15 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 15 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 16 A N 0.744 123.549 122.820 -0.024 0.000 2.648 16 A HA 0.563 4.880 4.320 -0.004 0.000 0.269 16 A C 0.801 178.358 177.584 -0.044 0.000 1.392 16 A CA 0.514 52.538 52.037 -0.022 0.000 1.019 16 A CB -1.461 17.531 19.000 -0.014 0.000 1.009 16 A HN 1.500 nan 8.150 nan 0.000 0.565 17 c N -2.872 115.687 118.600 -0.068 0.000 3.285 17 c HA 0.857 5.425 4.570 -0.004 0.000 0.320 17 c C 0.088 174.086 174.090 -0.154 0.000 1.411 17 c CA -0.746 55.499 56.329 -0.141 0.000 1.429 17 c CB 1.123 43.544 42.510 -0.149 0.000 1.812 17 c HN 0.319 nan 8.230 nan 0.000 0.454 18 S N -0.630 114.900 115.700 -0.284 0.000 2.489 18 S HA 0.569 5.037 4.470 -0.004 0.000 0.291 18 S C 0.450 174.915 174.600 -0.225 0.000 1.151 18 S CA -0.594 57.463 58.200 -0.237 0.000 1.082 18 S CB 0.461 63.446 63.200 -0.359 0.000 1.019 18 S HN 0.798 nan 8.310 nan 0.000 0.492 19 R N 1.689 122.113 120.500 -0.128 0.000 2.508 19 R HA 0.174 4.511 4.340 -0.004 0.000 0.300 19 R C -0.223 176.023 176.300 -0.090 0.000 0.970 19 R CA 0.008 56.046 56.100 -0.103 0.000 1.102 19 R CB 0.781 31.044 30.300 -0.063 0.000 1.246 19 R HN 0.731 nan 8.270 nan 0.000 0.539 20 T N -2.299 112.200 114.554 -0.091 0.000 2.876 20 T HA 0.339 4.686 4.350 -0.004 0.000 0.289 20 T C 0.027 174.642 174.700 -0.141 0.000 1.014 20 T CA -0.730 61.316 62.100 -0.089 0.000 0.986 20 T CB 1.879 70.720 68.868 -0.046 0.000 1.021 20 T HN -0.014 nan 8.240 nan 0.000 0.458 21 c N 3.872 122.319 118.600 -0.256 0.000 2.416 21 c HA 0.399 4.967 4.570 -0.004 0.000 0.355 21 c C 0.811 174.655 174.090 -0.409 0.000 1.211 21 c CA -0.690 55.302 56.329 -0.562 0.000 1.699 21 c CB -1.582 40.270 42.510 -1.097 0.000 2.310 21 c HN 0.748 nan 8.230 nan 0.000 0.539 22 E N 1.698 121.762 120.200 -0.227 0.000 2.283 22 E HA 0.449 4.796 4.350 -0.004 0.000 0.267 22 E C -0.100 176.499 176.600 -0.001 0.000 1.045 22 E CA -0.006 56.348 56.400 -0.077 0.000 0.884 22 E CB 1.585 31.242 29.700 -0.071 0.000 1.106 22 E HN 0.708 nan 8.360 nan 0.000 0.408 23 S N 1.027 116.754 115.700 0.044 0.000 2.461 23 S HA 0.328 4.796 4.470 -0.004 0.000 0.216 23 S C -0.530 174.070 174.600 -0.001 0.000 1.201 23 S CA -0.862 57.379 58.200 0.068 0.000 1.171 23 S CB 0.835 64.081 63.200 0.076 0.000 1.169 23 S HN 0.432 nan 8.310 nan 0.000 0.456 24 Q N 1.634 121.433 119.800 -0.001 0.000 2.331 24 Q HA 0.572 4.909 4.340 -0.004 0.000 0.272 24 Q C -1.079 174.935 176.000 0.023 0.000 1.062 24 Q CA -1.098 54.634 55.803 -0.118 0.000 0.806 24 Q CB 1.018 29.687 28.738 -0.115 0.000 1.312 24 Q HN 0.710 nan 8.270 nan 0.000 0.431 25 F N 1.134 121.086 119.950 0.003 0.000 3.004 25 F HA -0.366 4.157 4.527 -0.007 0.000 0.264 25 F C 1.241 177.053 175.800 0.021 0.000 0.979 25 F CA 0.061 58.063 58.000 0.003 0.000 0.896 25 F CB -2.084 36.908 39.000 -0.014 0.000 0.813 25 F HN 0.637 nan 8.300 nan 0.000 0.804 26 c N -0.561 118.120 118.600 0.136 0.000 2.392 26 c HA -0.290 4.277 4.570 -0.004 0.000 0.276 26 c C 2.530 176.680 174.090 0.100 0.000 1.212 26 c CA 2.062 58.467 56.329 0.127 0.000 1.791 26 c CB -1.200 41.367 42.510 0.095 0.000 2.063 26 c HN 0.817 nan 8.230 nan 0.000 0.481 27 T N -2.827 111.784 114.554 0.095 0.000 3.092 27 T HA 0.441 4.788 4.350 -0.004 0.000 0.258 27 T C 0.192 174.930 174.700 0.065 0.000 1.031 27 T CA 0.079 62.217 62.100 0.064 0.000 0.925 27 T CB -0.320 68.577 68.868 0.049 0.000 1.036 27 T HN 0.446 nan 8.240 nan 0.000 0.544 28 I N 1.865 122.492 120.570 0.095 0.000 2.460 28 I HA 0.484 4.651 4.170 -0.004 0.000 0.277 28 I C 1.571 177.703 176.117 0.025 0.000 1.057 28 I CA -0.982 60.352 61.300 0.056 0.000 1.179 28 I CB 1.112 39.151 38.000 0.064 0.000 1.329 28 I HN 0.136 nan 8.210 nan 0.000 0.478 29 A N 7.730 130.555 122.820 0.008 0.000 1.903 29 A HA -0.108 4.210 4.320 -0.004 0.000 0.219 29 A C -0.279 177.292 177.584 -0.022 0.000 1.191 29 A CA 1.969 54.005 52.037 -0.001 0.000 0.638 29 A CB -1.563 17.433 19.000 -0.006 0.000 0.823 29 A HN 0.537 nan 8.150 nan 0.000 0.451 30 P HA -0.072 nan 4.420 nan 0.000 0.220 30 P C 1.042 178.277 177.300 -0.109 0.000 1.148 30 P CA 0.900 63.956 63.100 -0.074 0.000 0.803 30 P CB -0.033 31.614 31.700 -0.088 0.000 0.782 31 L N -2.467 118.665 121.223 -0.151 0.000 2.638 31 L HA 0.184 4.522 4.340 -0.004 0.000 0.232 31 L C 0.774 177.638 176.870 -0.011 0.000 1.099 31 L CA -0.641 54.049 54.840 -0.249 0.000 0.883 31 L CB -0.179 41.398 42.059 -0.804 0.000 1.136 31 L HN -0.030 nan 8.230 nan 0.000 0.492 32 L N 1.985 123.243 121.223 0.059 0.000 2.615 32 L HA -0.060 4.278 4.340 -0.004 0.000 0.284 32 L C 0.036 176.935 176.870 0.048 0.000 1.237 32 L CA 1.168 56.078 54.840 0.117 0.000 0.905 32 L CB -0.002 42.111 42.059 0.089 0.000 1.149 32 L HN 0.133 nan 8.230 nan 0.000 0.499 33 R N 5.133 125.651 120.500 0.030 0.000 2.510 33 R HA 0.352 4.689 4.340 -0.004 0.000 0.294 33 R C -1.879 174.443 176.300 0.037 0.000 1.056 33 R CA -0.691 55.292 56.100 -0.195 0.000 0.918 33 R CB 1.631 31.601 30.300 -0.550 0.000 1.187 33 R HN 0.709 nan 8.270 nan 0.000 0.437 34 Y N 2.391 122.715 120.300 0.039 0.000 2.386 34 Y HA 0.457 5.005 4.550 -0.004 0.000 0.334 34 Y C 0.411 176.435 175.900 0.207 0.000 1.002 34 Y CA 0.496 58.696 58.100 0.166 0.000 1.068 34 Y CB 1.695 40.264 38.460 0.182 0.000 1.203 34 Y HN 0.877 nan 8.280 nan 0.000 0.443 35 G N 4.806 113.516 108.800 -0.150 0.000 2.569 35 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.259 35 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.259 35 G C 0.248 175.141 174.900 -0.011 0.000 1.263 35 G CA 0.397 45.335 45.100 -0.270 0.000 0.928 35 G HN 0.764 nan 8.290 nan 0.000 0.572 36 K N -0.798 119.580 120.400 -0.037 0.000 2.379 36 K HA 0.316 4.633 4.320 -0.004 0.000 0.194 36 K C 1.636 177.858 176.600 -0.631 0.000 1.031 36 K CA 0.972 57.078 56.287 -0.302 0.000 1.037 36 K CB 0.300 32.527 32.500 -0.455 0.000 0.824 36 K HN 0.499 nan 8.250 nan 0.000 0.516 37 Y N -1.121 119.198 120.300 0.032 0.000 2.512 37 Y HA 0.163 4.710 4.550 -0.005 0.000 0.268 37 Y C 0.584 176.600 175.900 0.194 0.000 1.102 37 Y CA -0.694 57.418 58.100 0.020 0.000 1.261 37 Y CB 0.730 39.224 38.460 0.057 0.000 1.250 37 Y HN -0.161 nan 8.280 nan 0.000 0.506 38 c N 2.271 121.152 118.600 0.469 0.000 2.349 38 c HA 0.763 5.330 4.570 -0.004 0.000 0.348 38 c C 0.877 175.195 174.090 0.381 0.000 1.223 38 c CA -0.171 56.379 56.329 0.368 0.000 1.746 38 c CB -0.900 41.797 42.510 0.312 0.000 2.360 38 c HN 0.632 nan 8.230 nan 0.000 0.533 39 G N 3.281 112.259 108.800 0.296 0.000 2.352 39 G HA2 0.267 4.225 3.960 -0.004 0.000 0.305 39 G HA3 0.267 4.225 3.960 -0.004 0.000 0.305 39 G C -1.141 173.879 174.900 0.200 0.000 1.537 39 G CA -0.950 44.280 45.100 0.218 0.000 0.959 39 G HN 0.582 nan 8.290 nan 0.000 0.668 40 I N 1.803 122.437 120.570 0.107 0.000 2.533 40 I HA 0.178 4.345 4.170 -0.004 0.000 0.284 40 I C 1.308 177.479 176.117 0.090 0.000 1.109 40 I CA -0.013 61.327 61.300 0.066 0.000 1.412 40 I CB 0.512 38.513 38.000 0.001 0.000 1.396 40 I HN 0.622 nan 8.210 nan 0.000 0.543 41 L N 6.587 127.856 121.223 0.076 0.000 3.742 41 L HA -0.281 4.057 4.340 -0.004 0.000 0.431 41 L C -0.992 175.958 176.870 0.134 0.000 1.220 41 L CA 0.411 55.292 54.840 0.068 0.000 0.863 41 L CB -1.833 40.242 42.059 0.028 0.000 1.751 41 L HN 0.610 nan 8.230 nan 0.000 0.922 42 Y N -0.328 119.974 120.300 0.004 0.000 2.332 42 Y HA 0.668 5.215 4.550 -0.004 0.000 0.325 42 Y C -0.462 175.426 175.900 -0.020 0.000 1.054 42 Y CA -0.490 57.603 58.100 -0.010 0.000 1.119 42 Y CB 1.954 40.418 38.460 0.007 0.000 1.168 42 Y HN 0.033 nan 8.280 nan 0.000 0.439 43 S N 3.074 118.399 115.700 -0.624 0.000 2.556 43 S HA 0.740 5.208 4.470 -0.004 0.000 0.271 43 S C -0.576 173.556 174.600 -0.780 0.000 1.135 43 S CA -0.291 57.575 58.200 -0.555 0.000 0.858 43 S CB 1.336 64.408 63.200 -0.213 0.000 1.114 43 S HN 1.168 nan 8.310 nan 0.000 0.468 44 G N 1.052 109.167 108.800 -1.143 0.000 2.483 44 G HA2 0.397 4.354 3.960 -0.004 0.000 0.248 44 G HA3 0.397 4.354 3.960 -0.004 0.000 0.248 44 G C 0.272 174.959 174.900 -0.356 0.000 1.248 44 G CA -0.271 44.231 45.100 -0.997 0.000 0.838 44 G HN 0.899 nan 8.290 nan 0.000 0.566 45 c N 2.029 120.497 118.600 -0.220 0.000 2.703 45 c HA 0.164 4.731 4.570 -0.004 0.000 0.411 45 c C -1.541 172.567 174.090 0.029 0.000 1.290 45 c CA -0.638 55.645 56.329 -0.076 0.000 2.054 45 c CB 0.263 42.735 42.510 -0.064 0.000 2.732 45 c HN 0.526 nan 8.230 nan 0.000 0.650 46 P HA 0.146 nan 4.420 nan 0.000 0.261 46 P C 0.811 178.162 177.300 0.086 0.000 1.165 46 P CA 2.246 65.407 63.100 0.102 0.000 0.759 46 P CB 0.024 31.762 31.700 0.064 0.000 0.772 47 G N 1.666 110.529 108.800 0.106 0.000 2.179 47 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.260 47 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.260 47 G C 0.131 175.083 174.900 0.086 0.000 0.977 47 G CA -0.312 44.830 45.100 0.070 0.000 0.641 47 G HN 0.525 nan 8.290 nan 0.000 0.533 48 E N 0.886 121.166 120.200 0.133 0.000 2.299 48 E HA 0.203 4.551 4.350 -0.004 0.000 0.272 48 E C 0.910 177.630 176.600 0.201 0.000 1.043 48 E CA -0.397 56.080 56.400 0.129 0.000 0.895 48 E CB 0.702 30.440 29.700 0.064 0.000 1.011 48 E HN 0.472 nan 8.360 nan 0.000 0.432 49 R N 4.730 125.301 120.500 0.119 0.000 2.489 49 R HA 0.081 4.418 4.340 -0.004 0.000 0.287 49 R C -1.997 174.404 176.300 0.167 0.000 1.053 49 R CA -1.128 55.037 56.100 0.108 0.000 1.036 49 R CB 0.313 30.649 30.300 0.060 0.000 0.966 49 R HN 0.246 nan 8.270 nan 0.000 0.432 50 P HA 0.002 nan 4.420 nan 0.000 0.272 50 P C 0.043 177.419 177.300 0.125 0.000 1.230 50 P CA -0.244 62.977 63.100 0.202 0.000 0.788 50 P CB 0.791 32.536 31.700 0.075 0.000 0.949 51 c N -0.038 118.627 118.600 0.108 0.000 2.512 51 c HA 0.065 4.633 4.570 -0.004 0.000 0.276 51 c C 1.008 175.235 174.090 0.228 0.000 1.368 51 c CA 0.748 57.103 56.329 0.044 0.000 1.755 51 c CB -1.140 41.161 42.510 -0.348 0.000 2.008 51 c HN 0.742 nan 8.230 nan 0.000 0.511 52 D N -2.016 118.542 120.400 0.263 0.000 2.851 52 D HA 0.321 4.958 4.640 -0.004 0.000 0.339 52 D C 0.514 176.935 176.300 0.202 0.000 1.347 52 D CA 0.074 54.228 54.000 0.256 0.000 0.888 52 D CB 0.622 41.627 40.800 0.341 0.000 1.431 52 D HN -0.096 nan 8.370 nan 0.000 0.509 53 A N -0.298 122.618 122.820 0.160 0.000 1.883 53 A HA -0.094 4.224 4.320 -0.004 0.000 0.217 53 A C 2.073 179.727 177.584 0.117 0.000 1.186 53 A CA 2.184 54.287 52.037 0.111 0.000 0.624 53 A CB -0.861 18.188 19.000 0.081 0.000 0.822 53 A HN 0.483 nan 8.150 nan 0.000 0.444 54 L N 0.264 121.578 121.223 0.153 0.000 2.046 54 L HA -0.170 4.168 4.340 -0.004 0.000 0.208 54 L C 1.888 178.861 176.870 0.172 0.000 1.077 54 L CA 2.745 57.651 54.840 0.110 0.000 0.747 54 L CB -0.841 41.230 42.059 0.020 0.000 0.896 54 L HN 0.445 nan 8.230 nan 0.000 0.432 55 D N -0.732 119.857 120.400 0.315 0.000 2.144 55 D HA -0.153 4.485 4.640 -0.004 0.000 0.199 55 D C 2.126 178.525 176.300 0.166 0.000 0.984 55 D CA 1.304 55.499 54.000 0.325 0.000 0.834 55 D CB 0.038 41.052 40.800 0.357 0.000 0.955 55 D HN 0.458 nan 8.370 nan 0.000 0.465 56 A N -0.452 122.427 122.820 0.097 0.000 1.930 56 A HA -0.161 4.157 4.320 -0.004 0.000 0.217 56 A C 2.588 180.168 177.584 -0.007 0.000 1.175 56 A CA 1.379 53.415 52.037 -0.002 0.000 0.627 56 A CB -0.936 18.073 19.000 0.016 0.000 0.815 56 A HN 0.455 nan 8.150 nan 0.000 0.443 57 c N -1.346 117.276 118.600 0.037 0.000 2.413 57 c HA -0.175 4.392 4.570 -0.004 0.000 0.276 57 c C 2.885 177.015 174.090 0.066 0.000 1.248 57 c CA 0.919 57.272 56.329 0.041 0.000 1.742 57 c CB -1.688 40.841 42.510 0.032 0.000 2.017 57 c HN 0.738 nan 8.230 nan 0.000 0.481 58 c N 0.126 118.777 118.600 0.084 0.000 2.435 58 c HA -0.130 4.437 4.570 -0.004 0.000 0.279 58 c C 2.798 176.968 174.090 0.135 0.000 1.321 58 c CA 1.158 57.573 56.329 0.143 0.000 1.752 58 c CB -1.297 41.338 42.510 0.209 0.000 1.959 58 c HN 0.703 nan 8.230 nan 0.000 0.500 59 M N 0.693 120.240 119.600 -0.089 0.000 2.086 59 M HA -0.134 4.344 4.480 -0.004 0.000 0.261 59 M C 2.090 178.396 176.300 0.010 0.000 1.067 59 M CA 1.995 57.051 55.300 -0.408 0.000 1.116 59 M CB -0.218 31.810 32.600 -0.953 0.000 1.348 59 M HN 0.225 nan 8.290 nan 0.000 0.407 60 V N 0.210 120.133 119.914 0.016 0.000 2.295 60 V HA -0.323 3.795 4.120 -0.004 0.000 0.246 60 V C 2.645 178.818 176.094 0.132 0.000 1.049 60 V CA 2.312 64.657 62.300 0.074 0.000 1.024 60 V CB -1.403 30.442 31.823 0.038 0.000 0.648 60 V HN 0.631 nan 8.190 nan 0.000 0.447 61 H N 0.142 119.245 119.070 0.054 0.000 2.352 61 H HA -0.193 4.361 4.556 -0.003 0.000 0.299 61 H C 2.105 177.480 175.328 0.078 0.000 1.097 61 H CA 2.145 58.230 56.048 0.062 0.000 1.311 61 H CB -0.053 29.743 29.762 0.057 0.000 1.377 61 H HN 0.406 nan 8.280 nan 0.000 0.504 62 D N -0.231 120.238 120.400 0.116 0.000 2.097 62 D HA -0.111 4.526 4.640 -0.004 0.000 0.195 62 D C 2.188 178.434 176.300 -0.089 0.000 0.989 62 D CA 1.265 55.277 54.000 0.019 0.000 0.827 62 D CB -0.518 40.318 40.800 0.060 0.000 0.966 62 D HN 0.586 nan 8.370 nan 0.000 0.456 63 H N -0.795 118.287 119.070 0.019 0.000 2.389 63 H HA -0.021 4.532 4.556 -0.005 0.000 0.299 63 H C 2.268 177.610 175.328 0.023 0.000 1.081 63 H CA 1.129 57.188 56.048 0.018 0.000 1.345 63 H CB -0.288 29.477 29.762 0.005 0.000 1.393 63 H HN 0.174 nan 8.280 nan 0.000 0.520 64 c N -0.017 118.653 118.600 0.117 0.000 2.413 64 c HA -0.141 4.427 4.570 -0.004 0.000 0.276 64 c C 2.742 176.915 174.090 0.139 0.000 1.236 64 c CA 1.006 57.407 56.329 0.119 0.000 1.735 64 c CB -1.054 41.449 42.510 -0.012 0.000 2.031 64 c HN 0.387 nan 8.230 nan 0.000 0.474 65 V N 0.617 120.499 119.914 -0.053 0.000 2.295 65 V HA -0.196 3.922 4.120 -0.004 0.000 0.246 65 V C 2.114 178.244 176.094 0.060 0.000 1.049 65 V CA 2.628 64.911 62.300 -0.027 0.000 1.024 65 V CB -0.928 30.836 31.823 -0.100 0.000 0.648 65 V HN 0.503 nan 8.190 nan 0.000 0.447 66 D N 0.323 120.743 120.400 0.034 0.000 2.149 66 D HA -0.182 4.455 4.640 -0.004 0.000 0.194 66 D C 2.087 178.411 176.300 0.040 0.000 1.001 66 D CA 2.057 56.078 54.000 0.034 0.000 0.849 66 D CB -0.113 40.692 40.800 0.009 0.000 0.939 66 D HN 0.626 nan 8.370 nan 0.000 0.449 67 T N -3.515 111.071 114.554 0.053 0.000 3.144 67 T HA 0.058 4.405 4.350 -0.004 0.000 0.249 67 T C 0.144 174.699 174.700 -0.241 0.000 1.089 67 T CA -0.001 62.064 62.100 -0.059 0.000 0.989 67 T CB -0.137 68.690 68.868 -0.068 0.000 0.992 67 T HN 0.128 nan 8.240 nan 0.000 0.540 68 H N 1.409 120.474 119.070 -0.008 0.000 2.429 68 H HA 0.432 4.986 4.556 -0.004 0.000 0.237 68 H C -0.087 175.234 175.328 -0.012 0.000 1.378 68 H CA -0.989 55.051 56.048 -0.013 0.000 1.170 68 H CB -0.584 29.164 29.762 -0.023 0.000 1.671 68 H HN 0.331 nan 8.280 nan 0.000 0.541 69 N N 1.879 120.606 118.700 0.045 0.000 2.710 69 N HA -0.237 4.500 4.740 -0.004 0.000 0.249 69 N C -0.927 174.608 175.510 0.043 0.000 1.059 69 N CA 0.700 53.769 53.050 0.032 0.000 0.720 69 N CB -0.596 37.904 38.487 0.022 0.000 0.983 69 N HN 0.574 nan 8.380 nan 0.000 0.544 70 D N -1.672 118.764 120.400 0.059 0.000 2.911 70 D HA -0.200 4.438 4.640 -0.004 0.000 0.227 70 D C -0.375 175.973 176.300 0.080 0.000 1.164 70 D CA 1.241 55.292 54.000 0.085 0.000 0.782 70 D CB -0.949 39.907 40.800 0.093 0.000 1.094 70 D HN 0.582 nan 8.370 nan 0.000 0.425 71 D N 0.243 120.654 120.400 0.018 0.000 2.453 71 D HA 0.082 4.720 4.640 -0.004 0.000 0.223 71 D C 1.225 177.467 176.300 -0.096 0.000 1.183 71 D CA -0.489 53.444 54.000 -0.111 0.000 0.933 71 D CB -0.239 40.527 40.800 -0.056 0.000 1.038 71 D HN 0.368 nan 8.370 nan 0.000 0.513 72 Y N 1.731 122.052 120.300 0.035 0.000 2.578 72 Y HA 0.186 4.733 4.550 -0.005 0.000 0.297 72 Y C 0.988 176.937 175.900 0.081 0.000 1.176 72 Y CA 0.057 58.189 58.100 0.054 0.000 1.315 72 Y CB -0.278 38.231 38.460 0.081 0.000 1.031 72 Y HN 0.256 nan 8.280 nan 0.000 0.524 73 L N 0.736 121.850 121.223 -0.182 0.000 2.728 73 L HA 0.124 4.461 4.340 -0.004 0.000 0.238 73 L C 0.699 177.573 176.870 0.006 0.000 1.143 73 L CA -0.218 54.600 54.840 -0.037 0.000 0.937 73 L CB -0.226 41.773 42.059 -0.101 0.000 1.225 73 L HN 0.238 nan 8.230 nan 0.000 0.507 74 N N 1.445 120.121 118.700 -0.040 0.000 2.447 74 N HA -0.065 4.672 4.740 -0.004 0.000 0.263 74 N C 1.247 176.704 175.510 -0.089 0.000 1.226 74 N CA 0.631 53.623 53.050 -0.097 0.000 0.906 74 N CB 1.419 39.794 38.487 -0.187 0.000 1.060 74 N HN 0.185 nan 8.380 nan 0.000 0.468 75 T N 2.299 116.782 114.554 -0.119 0.000 2.777 75 T HA -0.144 4.204 4.350 -0.004 0.000 0.266 75 T C 2.112 176.770 174.700 -0.069 0.000 1.040 75 T CA 1.017 63.067 62.100 -0.083 0.000 1.141 75 T CB -0.022 68.780 68.868 -0.111 0.000 0.868 75 T HN 0.517 nan 8.240 nan 0.000 0.444 76 M N 0.826 120.357 119.600 -0.115 0.000 2.059 76 M HA -0.056 4.421 4.480 -0.004 0.000 0.259 76 M C 2.867 179.123 176.300 -0.074 0.000 1.072 76 M CA 1.690 56.929 55.300 -0.101 0.000 1.117 76 M CB -1.088 31.424 32.600 -0.147 0.000 1.320 76 M HN 0.391 nan 8.290 nan 0.000 0.408 77 c N 0.745 119.267 118.600 -0.130 0.000 2.376 77 c HA -0.175 4.392 4.570 -0.004 0.000 0.275 77 c C 2.554 176.721 174.090 0.129 0.000 1.200 77 c CA 1.103 57.398 56.329 -0.058 0.000 1.756 77 c CB -1.577 40.824 42.510 -0.182 0.000 2.050 77 c HN 0.582 nan 8.230 nan 0.000 0.460 78 N N 0.545 119.317 118.700 0.121 0.000 2.106 78 N HA -0.095 4.642 4.740 -0.004 0.000 0.188 78 N C 1.696 177.257 175.510 0.086 0.000 1.029 78 N CA 1.221 54.367 53.050 0.161 0.000 0.848 78 N CB -0.508 38.057 38.487 0.131 0.000 1.007 78 N HN 0.645 nan 8.380 nan 0.000 0.423 79 E N 0.423 120.651 120.200 0.045 0.000 2.150 79 E HA -0.052 4.295 4.350 -0.004 0.000 0.193 79 E C 1.260 177.877 176.600 0.028 0.000 0.985 79 E CA 0.535 56.952 56.400 0.027 0.000 0.814 79 E CB -0.025 29.681 29.700 0.010 0.000 0.752 79 E HN 0.304 nan 8.360 nan 0.000 0.466 80 N N 0.927 119.647 118.700 0.034 0.000 2.166 80 N HA -0.139 4.598 4.740 -0.004 0.000 0.186 80 N C 1.738 177.276 175.510 0.047 0.000 1.019 80 N CA 0.570 53.641 53.050 0.035 0.000 0.856 80 N CB -0.223 38.285 38.487 0.034 0.000 0.993 80 N HN 0.101 nan 8.380 nan 0.000 0.426 81 L N 0.940 122.207 121.223 0.073 0.000 2.056 81 L HA 0.005 4.342 4.340 -0.004 0.000 0.207 81 L C 1.854 178.728 176.870 0.007 0.000 1.078 81 L CA 1.284 56.151 54.840 0.045 0.000 0.749 81 L CB -0.669 41.400 42.059 0.017 0.000 0.901 81 L HN 0.113 nan 8.230 nan 0.000 0.433 82 L N -1.032 120.196 121.223 0.008 0.000 2.012 82 L HA -0.246 4.091 4.340 -0.004 0.000 0.210 82 L C 2.485 179.357 176.870 0.003 0.000 1.073 82 L CA 1.608 56.449 54.840 0.000 0.000 0.748 82 L CB -0.897 41.167 42.059 0.007 0.000 0.891 82 L HN 0.257 nan 8.230 nan 0.000 0.431 83 S N -1.086 114.620 115.700 0.009 0.000 2.368 83 S HA -0.237 4.231 4.470 -0.004 0.000 0.225 83 S C 2.111 176.715 174.600 0.008 0.000 1.030 83 S CA 1.466 59.671 58.200 0.008 0.000 0.999 83 S CB -0.620 62.586 63.200 0.010 0.000 0.844 83 S HN 0.537 nan 8.310 nan 0.000 0.459 84 c N 1.451 120.058 118.600 0.011 0.000 2.446 84 c HA 0.086 4.653 4.570 -0.004 0.000 0.277 84 c C 2.439 176.533 174.090 0.006 0.000 1.275 84 c CA 0.224 56.560 56.329 0.012 0.000 1.727 84 c CB -1.393 41.130 42.510 0.020 0.000 2.010 84 c HN 0.575 nan 8.230 nan 0.000 0.486 85 I N 0.990 121.558 120.570 -0.003 0.000 2.208 85 I HA -0.184 3.984 4.170 -0.004 0.000 0.245 85 I C 1.827 177.937 176.117 -0.011 0.000 1.097 85 I CA 1.814 63.105 61.300 -0.015 0.000 1.363 85 I CB -0.545 37.437 38.000 -0.030 0.000 1.051 85 I HN 0.342 nan 8.210 nan 0.000 0.413 86 D N 0.604 121.000 120.400 -0.007 0.000 2.378 86 D HA -0.105 4.532 4.640 -0.004 0.000 0.222 86 D C 1.644 177.944 176.300 -0.000 0.000 0.980 86 D CA 0.887 54.884 54.000 -0.005 0.000 0.907 86 D CB -0.099 40.699 40.800 -0.003 0.000 0.899 86 D HN 0.337 nan 8.370 nan 0.000 0.527 87 R N -0.442 120.060 120.500 0.003 0.000 2.543 87 R HA 0.193 4.530 4.340 -0.004 0.000 0.323 87 R C -0.158 176.149 176.300 0.011 0.000 1.002 87 R CA -0.174 55.930 56.100 0.007 0.000 1.106 87 R CB 1.303 31.608 30.300 0.008 0.000 1.280 87 R HN -0.096 nan 8.270 nan 0.000 0.549 88 V N 2.033 121.953 119.914 0.011 0.000 2.529 88 V HA 0.117 4.234 4.120 -0.004 0.000 0.292 88 V C 0.304 176.411 176.094 0.021 0.000 1.028 88 V CA 0.495 62.806 62.300 0.019 0.000 1.074 88 V CB 0.965 32.797 31.823 0.015 0.000 0.958 88 V HN 0.460 nan 8.190 nan 0.000 0.481 89 S N 3.128 118.846 115.700 0.030 0.000 2.636 89 S HA 0.932 5.399 4.470 -0.004 0.000 0.268 89 S C -0.305 174.317 174.600 0.037 0.000 1.159 89 S CA -0.031 58.186 58.200 0.028 0.000 0.815 89 S CB 1.640 64.851 63.200 0.019 0.000 1.130 89 S HN 2.161 nan 8.310 nan 0.000 0.471 90 G N 0.189 109.007 108.800 0.031 0.000 2.549 90 G HA2 0.459 4.416 3.960 -0.004 0.000 0.404 90 G HA3 0.459 4.416 3.960 -0.004 0.000 0.404 90 G C 0.062 174.983 174.900 0.035 0.000 1.292 90 G CA -0.105 45.015 45.100 0.033 0.000 0.935 90 G HN 2.009 nan 8.290 nan 0.000 0.512 91 A N -0.836 122.005 122.820 0.036 0.000 2.386 91 A HA 0.789 5.106 4.320 -0.004 0.000 0.246 91 A C 0.935 178.546 177.584 0.046 0.000 1.089 91 A CA 1.606 53.660 52.037 0.030 0.000 0.790 91 A CB 0.784 19.801 19.000 0.029 0.000 1.042 91 A HN 2.120 nan 8.150 nan 0.000 0.497 92 T N -0.905 113.654 114.554 0.008 0.000 2.905 92 T HA 0.645 4.992 4.350 -0.004 0.000 0.283 92 T C -0.260 174.428 174.700 -0.021 0.000 1.031 92 T CA -0.496 61.596 62.100 -0.013 0.000 1.002 92 T CB 0.254 69.034 68.868 -0.147 0.000 1.200 92 T HN 0.762 nan 8.240 nan 0.000 0.560 93 F N 1.505 121.452 119.950 -0.005 0.000 2.382 93 F HA 0.671 5.196 4.527 -0.003 0.000 0.331 93 F C -2.155 173.627 175.800 -0.031 0.000 1.121 93 F CA -2.593 55.394 58.000 -0.022 0.000 1.183 93 F CB -0.868 38.106 39.000 -0.043 0.000 1.207 93 F HN 0.228 nan 8.300 nan 0.000 0.555 94 P HA 0.191 nan 4.420 nan 0.000 0.268 94 P C 0.568 177.911 177.300 0.073 0.000 1.205 94 P CA 0.700 63.829 63.100 0.047 0.000 0.771 94 P CB 1.022 32.762 31.700 0.067 0.000 0.858 95 G N 1.614 110.401 108.800 -0.021 0.000 2.143 95 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.249 95 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.249 95 G C 0.350 175.218 174.900 -0.053 0.000 0.981 95 G CA -0.219 44.878 45.100 -0.005 0.000 0.665 95 G HN 0.736 nan 8.290 nan 0.000 0.528 96 N N 0.744 119.278 118.700 -0.275 0.000 2.438 96 N HA 0.231 4.969 4.740 -0.004 0.000 0.267 96 N C 1.458 176.844 175.510 -0.206 0.000 1.222 96 N CA 0.224 53.000 53.050 -0.457 0.000 0.930 96 N CB 0.478 38.361 38.487 -1.007 0.000 1.083 96 N HN 0.504 nan 8.380 nan 0.000 0.476 97 K N 1.398 121.737 120.400 -0.102 0.000 2.365 97 K HA 0.108 4.425 4.320 -0.004 0.000 0.197 97 K C 0.308 176.890 176.600 -0.030 0.000 1.042 97 K CA 0.248 56.500 56.287 -0.059 0.000 0.987 97 K CB 0.212 32.684 32.500 -0.046 0.000 0.779 97 K HN 0.466 nan 8.250 nan 0.000 0.484 98 c N 2.065 120.666 118.600 0.001 0.000 2.466 98 c HA 0.197 4.764 4.570 -0.004 0.000 0.379 98 c C 0.598 174.726 174.090 0.064 0.000 1.251 98 c CA -1.443 54.938 56.329 0.087 0.000 2.263 98 c CB 0.093 42.769 42.510 0.276 0.000 2.511 98 c HN 0.374 nan 8.230 nan 0.000 0.573 99 N N 1.497 120.229 118.700 0.054 0.000 2.420 99 N HA 0.073 4.810 4.740 -0.004 0.000 0.262 99 N C 0.882 176.424 175.510 0.053 0.000 1.144 99 N CA 0.098 53.168 53.050 0.033 0.000 0.952 99 N CB 1.165 39.660 38.487 0.014 0.000 1.081 99 N HN 0.496 nan 8.380 nan 0.000 0.480 100 V N 4.171 124.120 119.914 0.059 0.000 2.287 100 V HA -0.190 3.927 4.120 -0.004 0.000 0.248 100 V C 2.301 178.382 176.094 -0.022 0.000 1.053 100 V CA 2.346 64.679 62.300 0.055 0.000 1.027 100 V CB -0.907 30.966 31.823 0.084 0.000 0.646 100 V HN 0.813 nan 8.190 nan 0.000 0.447 101 G N -1.628 107.166 108.800 -0.010 0.000 2.408 101 G HA2 -0.282 3.675 3.960 -0.004 0.000 0.217 101 G HA3 -0.282 3.675 3.960 -0.004 0.000 0.217 101 G C 1.542 176.426 174.900 -0.028 0.000 1.150 101 G CA 0.794 45.882 45.100 -0.020 0.000 0.776 101 G HN 0.511 nan 8.290 nan 0.000 0.542 102 Q N -0.273 119.516 119.800 -0.018 0.000 2.167 102 Q HA -0.091 4.247 4.340 -0.004 0.000 0.202 102 Q C 2.458 178.440 176.000 -0.029 0.000 0.970 102 Q CA 1.597 57.390 55.803 -0.016 0.000 0.855 102 Q CB -0.084 28.653 28.738 -0.001 0.000 0.911 102 Q HN 0.441 nan 8.270 nan 0.000 0.438 103 T N 0.133 114.656 114.554 -0.052 0.000 2.896 103 T HA 0.034 4.381 4.350 -0.004 0.000 0.263 103 T C 1.727 176.339 174.700 -0.146 0.000 1.050 103 T CA 0.848 62.889 62.100 -0.099 0.000 1.140 103 T CB -0.170 68.606 68.868 -0.152 0.000 0.877 103 T HN 0.409 nan 8.240 nan 0.000 0.457 104 A N 1.529 124.256 122.820 -0.154 0.000 1.940 104 A HA -0.116 4.202 4.320 -0.004 0.000 0.219 104 A C 2.550 180.089 177.584 -0.075 0.000 1.176 104 A CA 2.001 53.965 52.037 -0.122 0.000 0.631 104 A CB -0.808 18.137 19.000 -0.092 0.000 0.814 104 A HN 0.452 nan 8.150 nan 0.000 0.446 105 S N -0.459 115.208 115.700 -0.056 0.000 2.368 105 S HA -0.115 4.353 4.470 -0.004 0.000 0.224 105 S C 1.884 176.463 174.600 -0.034 0.000 1.029 105 S CA 1.328 59.505 58.200 -0.037 0.000 0.988 105 S CB -0.520 62.664 63.200 -0.027 0.000 0.838 105 S HN 0.347 nan 8.310 nan 0.000 0.462 106 V N 2.382 122.275 119.914 -0.035 0.000 2.287 106 V HA -0.191 3.927 4.120 -0.004 0.000 0.248 106 V C 2.096 178.171 176.094 -0.032 0.000 1.053 106 V CA 1.623 63.908 62.300 -0.025 0.000 1.027 106 V CB -0.709 31.105 31.823 -0.015 0.000 0.646 106 V HN 0.450 nan 8.190 nan 0.000 0.447 107 I N -0.659 119.880 120.570 -0.052 0.000 2.179 107 I HA -0.261 3.907 4.170 -0.004 0.000 0.242 107 I C 2.763 178.849 176.117 -0.052 0.000 1.088 107 I CA 1.681 62.946 61.300 -0.059 0.000 1.357 107 I CB -0.506 37.442 38.000 -0.086 0.000 1.051 107 I HN 0.197 nan 8.210 nan 0.000 0.409 108 R N 0.990 121.461 120.500 -0.048 0.000 2.096 108 R HA -0.184 4.153 4.340 -0.004 0.000 0.240 108 R C 2.370 178.658 176.300 -0.021 0.000 1.139 108 R CA 1.839 57.918 56.100 -0.035 0.000 0.952 108 R CB -0.664 29.618 30.300 -0.030 0.000 0.854 108 R HN 0.478 nan 8.270 nan 0.000 0.436 109 G N -0.082 108.707 108.800 -0.019 0.000 2.476 109 G HA2 -0.252 3.705 3.960 -0.004 0.000 0.218 109 G HA3 -0.252 3.705 3.960 -0.004 0.000 0.218 109 G C 1.417 176.318 174.900 0.001 0.000 1.164 109 G CA 1.026 46.120 45.100 -0.011 0.000 0.768 109 G HN 0.240 nan 8.290 nan 0.000 0.560 110 V N 1.398 121.310 119.914 -0.003 0.000 2.343 110 V HA -0.151 3.967 4.120 -0.004 0.000 0.247 110 V C 2.784 178.893 176.094 0.025 0.000 1.051 110 V CA 1.265 63.570 62.300 0.009 0.000 1.036 110 V CB -0.296 31.523 31.823 -0.006 0.000 0.654 110 V HN 0.296 nan 8.190 nan 0.000 0.451 111 I N -0.116 120.456 120.570 0.003 0.000 2.286 111 I HA -0.149 4.019 4.170 -0.004 0.000 0.245 111 I C 2.470 178.618 176.117 0.053 0.000 1.104 111 I CA 1.265 62.575 61.300 0.017 0.000 1.397 111 I CB -1.327 36.651 38.000 -0.036 0.000 1.072 111 I HN 0.433 nan 8.210 nan 0.000 0.417 112 E N 0.631 120.855 120.200 0.039 0.000 2.097 112 E HA -0.221 4.126 4.350 -0.004 0.000 0.196 112 E C 2.096 178.759 176.600 0.104 0.000 1.000 112 E CA 2.190 58.623 56.400 0.055 0.000 0.804 112 E CB -0.159 29.553 29.700 0.021 0.000 0.740 112 E HN 0.436 nan 8.360 nan 0.000 0.454 113 T N 0.544 115.157 114.554 0.098 0.000 2.777 113 T HA -0.139 4.208 4.350 -0.004 0.000 0.266 113 T C 1.955 176.774 174.700 0.199 0.000 1.040 113 T CA 1.164 63.355 62.100 0.153 0.000 1.141 113 T CB -0.224 68.706 68.868 0.103 0.000 0.868 113 T HN 0.277 nan 8.240 nan 0.000 0.444 114 A N 1.015 123.929 122.820 0.156 0.000 1.902 114 A HA -0.052 4.266 4.320 -0.004 0.000 0.217 114 A C 2.580 180.254 177.584 0.149 0.000 1.181 114 A CA 1.345 53.484 52.037 0.171 0.000 0.623 114 A CB -1.063 18.050 19.000 0.187 0.000 0.818 114 A HN 0.344 nan 8.150 nan 0.000 0.443 115 V N -1.134 118.863 119.914 0.139 0.000 2.332 115 V HA -0.262 3.856 4.120 -0.004 0.000 0.248 115 V C 2.294 178.476 176.094 0.148 0.000 1.055 115 V CA 2.278 64.650 62.300 0.120 0.000 1.038 115 V CB -0.924 30.961 31.823 0.104 0.000 0.651 115 V HN 0.654 nan 8.190 nan 0.000 0.450 116 F N 1.465 121.441 119.950 0.042 0.000 2.113 116 F HA -0.071 4.456 4.527 -0.000 0.000 0.297 116 F C 2.291 178.119 175.800 0.047 0.000 1.103 116 F CA 1.283 59.306 58.000 0.038 0.000 1.248 116 F CB -0.694 38.323 39.000 0.029 0.000 0.999 116 F HN 0.064 nan 8.300 nan 0.000 0.475 117 A N 0.505 123.305 122.820 -0.033 0.000 1.917 117 A HA -0.122 4.195 4.320 -0.004 0.000 0.219 117 A C 2.510 180.029 177.584 -0.108 0.000 1.182 117 A CA 1.905 53.875 52.037 -0.112 0.000 0.633 117 A CB -1.868 17.163 19.000 0.053 0.000 0.819 117 A HN 0.536 nan 8.150 nan 0.000 0.448 118 G N -0.419 108.378 108.800 -0.005 0.000 2.418 118 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.217 118 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.217 118 G C 1.665 176.651 174.900 0.144 0.000 1.158 118 G CA 1.096 46.259 45.100 0.105 0.000 0.771 118 G HN 0.605 nan 8.290 nan 0.000 0.545 119 K N -0.189 120.211 120.400 -0.001 0.000 2.148 119 K HA 0.035 4.353 4.320 -0.004 0.000 0.204 119 K C 2.346 178.881 176.600 -0.108 0.000 1.050 119 K CA 0.545 56.814 56.287 -0.030 0.000 0.942 119 K CB -0.113 32.366 32.500 -0.035 0.000 0.724 119 K HN 0.179 nan 8.250 nan 0.000 0.446 120 I N 1.394 121.805 120.570 -0.266 0.000 2.179 120 I HA -0.236 3.931 4.170 -0.004 0.000 0.242 120 I C 2.178 178.200 176.117 -0.158 0.000 1.088 120 I CA 1.553 62.687 61.300 -0.276 0.000 1.357 120 I CB -0.913 36.828 38.000 -0.432 0.000 1.051 120 I HN 0.155 nan 8.210 nan 0.000 0.409 121 L N -0.925 120.205 121.223 -0.155 0.000 2.068 121 L HA -0.101 4.237 4.340 -0.004 0.000 0.204 121 L C 1.250 177.999 176.870 -0.201 0.000 1.076 121 L CA 0.571 55.297 54.840 -0.190 0.000 0.753 121 L CB -0.670 41.234 42.059 -0.258 0.000 0.910 121 L HN 0.217 nan 8.230 nan 0.000 0.439 122 H N 0.000 119.021 119.070 -0.081 0.000 2.539 122 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 122 H CA 0.000 56.011 56.048 -0.062 0.000 1.023 122 H CB 0.000 29.727 29.762 -0.058 0.000 1.292 122 H HN 0.000 nan 8.280 nan 0.000 0.496