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 2dfx_1_E DATA FIRST_RESID 20 DATA SEQUENCE LKIDQKIRGQ MPERGWTEDD IKNTVSNGAT GTSFDKRSPK KTPPDYLGRN DATA SEQUENCE DPATVYGSPG KYVVVNDRTG EVTQISDKTD PGWVDDSRIQ WG 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 20 L HA 0.000 nan 4.340 nan 0.000 0.249 20 L C 0.000 176.835 176.870 -0.058 0.000 1.165 20 L CA 0.000 54.799 54.840 -0.069 0.000 0.813 20 L CB 0.000 42.002 42.059 -0.095 0.000 0.961 21 K N 3.648 124.014 120.400 -0.056 0.000 2.307 21 K HA 0.661 5.003 4.320 0.036 0.000 0.263 21 K C -1.352 175.213 176.600 -0.058 0.000 0.973 21 K CA -0.368 55.889 56.287 -0.050 0.000 0.846 21 K CB 1.306 33.779 32.500 -0.044 0.000 1.100 21 K HN 0.542 nan 8.250 nan 0.000 0.438 22 I N 4.527 125.063 120.570 -0.056 0.000 2.411 22 I HA 0.121 4.312 4.170 0.036 0.000 0.284 22 I C 0.099 176.186 176.117 -0.050 0.000 1.012 22 I CA -0.968 60.294 61.300 -0.062 0.000 1.119 22 I CB 1.626 39.585 38.000 -0.068 0.000 1.261 22 I HN 0.599 nan 8.210 nan 0.000 0.448 23 D N 4.283 124.654 120.400 -0.049 0.000 2.414 23 D HA 0.086 4.747 4.640 0.036 0.000 0.251 23 D C 0.769 177.047 176.300 -0.037 0.000 1.252 23 D CA -0.339 53.637 54.000 -0.041 0.000 0.999 23 D CB 0.712 41.487 40.800 -0.040 0.000 1.093 23 D HN 0.457 nan 8.370 nan 0.000 0.515 24 Q N -0.875 118.906 119.800 -0.031 0.000 2.135 24 Q HA -0.208 4.153 4.340 0.036 0.000 0.204 24 Q C 1.898 177.884 176.000 -0.024 0.000 0.981 24 Q CA 1.434 57.222 55.803 -0.025 0.000 0.856 24 Q CB -0.147 28.578 28.738 -0.022 0.000 0.902 24 Q HN 0.546 nan 8.270 nan 0.000 0.425 25 K N 0.667 121.052 120.400 -0.025 0.000 2.002 25 K HA -0.181 4.161 4.320 0.036 0.000 0.209 25 K C 1.964 178.548 176.600 -0.027 0.000 1.048 25 K CA 1.268 57.544 56.287 -0.020 0.000 0.930 25 K CB -0.005 32.484 32.500 -0.018 0.000 0.714 25 K HN 0.102 nan 8.250 nan 0.000 0.438 26 I N 1.366 121.910 120.570 -0.042 0.000 2.226 26 I HA -0.218 3.974 4.170 0.036 0.000 0.245 26 I C 2.552 178.634 176.117 -0.058 0.000 1.100 26 I CA 1.226 62.487 61.300 -0.065 0.000 1.374 26 I CB -1.092 36.853 38.000 -0.091 0.000 1.057 26 I HN 0.255 nan 8.210 nan 0.000 0.413 27 R N 1.510 121.983 120.500 -0.044 0.000 2.105 27 R HA -0.119 4.243 4.340 0.036 0.000 0.239 27 R C 2.293 178.583 176.300 -0.016 0.000 1.135 27 R CA 1.735 57.816 56.100 -0.031 0.000 0.967 27 R CB -1.017 29.267 30.300 -0.026 0.000 0.861 27 R HN 0.363 nan 8.270 nan 0.000 0.442 28 G N -0.650 108.142 108.800 -0.014 0.000 2.448 28 G HA2 -0.208 3.774 3.960 0.036 0.000 0.218 28 G HA3 -0.208 3.774 3.960 0.036 0.000 0.218 28 G C 1.140 176.042 174.900 0.003 0.000 1.135 28 G CA 0.365 45.463 45.100 -0.003 0.000 0.784 28 G HN 0.423 nan 8.290 nan 0.000 0.543 29 Q N -0.524 119.274 119.800 -0.004 0.000 2.187 29 Q HA 0.124 4.485 4.340 0.036 0.000 0.199 29 Q C 2.565 178.581 176.000 0.026 0.000 0.957 29 Q CA 0.466 56.273 55.803 0.005 0.000 0.857 29 Q CB -0.193 28.537 28.738 -0.014 0.000 0.929 29 Q HN 0.435 nan 8.270 nan 0.000 0.453 30 M N 1.200 120.811 119.600 0.019 0.000 2.226 30 M HA -0.217 4.285 4.480 0.036 0.000 0.257 30 M C -0.736 175.631 176.300 0.112 0.000 1.070 30 M CA 2.363 57.711 55.300 0.080 0.000 1.087 30 M CB -1.408 31.222 32.600 0.050 0.000 1.278 30 M HN 0.108 nan 8.290 nan 0.000 0.426 31 P HA -0.147 nan 4.420 nan 0.000 0.220 31 P C 0.680 178.000 177.300 0.032 0.000 1.148 31 P CA 1.423 64.548 63.100 0.042 0.000 0.803 31 P CB -0.240 31.474 31.700 0.024 0.000 0.782 32 E N -0.089 120.133 120.200 0.036 0.000 2.371 32 E HA -0.012 4.359 4.350 0.036 0.000 0.194 32 E C 1.627 178.244 176.600 0.027 0.000 1.012 32 E CA 0.493 56.909 56.400 0.027 0.000 0.860 32 E CB -0.076 29.641 29.700 0.028 0.000 0.811 32 E HN 0.416 nan 8.360 nan 0.000 0.502 33 R N -0.382 120.152 120.500 0.056 0.000 2.509 33 R HA 0.188 4.550 4.340 0.036 0.000 0.300 33 R C 0.676 176.971 176.300 -0.009 0.000 0.985 33 R CA 0.407 56.539 56.100 0.052 0.000 1.092 33 R CB 0.829 31.198 30.300 0.116 0.000 1.237 33 R HN 0.125 nan 8.270 nan 0.000 0.546 34 G N 0.868 109.646 108.800 -0.037 0.000 2.147 34 G HA2 -0.250 3.732 3.960 0.036 0.000 0.244 34 G HA3 -0.250 3.732 3.960 0.036 0.000 0.244 34 G C -0.525 174.232 174.900 -0.239 0.000 1.005 34 G CA -0.016 44.988 45.100 -0.160 0.000 0.713 34 G HN 0.285 nan 8.290 nan 0.000 0.515 35 W N -0.345 120.906 121.300 -0.082 0.000 2.496 35 W HA 0.709 5.387 4.660 0.031 0.000 0.327 35 W C 0.556 177.042 176.519 -0.054 0.000 1.086 35 W CA -0.477 56.824 57.345 -0.074 0.000 1.222 35 W CB 1.749 31.157 29.460 -0.087 0.000 1.304 35 W HN 0.071 nan 8.180 nan 0.000 0.547 36 T N 1.543 116.229 114.554 0.220 0.000 2.950 36 T HA 0.080 4.451 4.350 0.036 0.000 0.288 36 T C 1.037 175.813 174.700 0.127 0.000 1.035 36 T CA -0.565 61.605 62.100 0.118 0.000 1.028 36 T CB 1.802 70.703 68.868 0.055 0.000 1.109 36 T HN 0.395 nan 8.240 nan 0.000 0.514 37 E N 1.128 121.368 120.200 0.066 0.000 2.085 37 E HA -0.147 4.225 4.350 0.036 0.000 0.194 37 E C 1.303 177.929 176.600 0.045 0.000 0.994 37 E CA 1.564 57.988 56.400 0.040 0.000 0.801 37 E CB 0.045 29.754 29.700 0.016 0.000 0.743 37 E HN 0.519 nan 8.360 nan 0.000 0.453 38 D N 0.592 121.019 120.400 0.045 0.000 2.144 38 D HA -0.123 4.538 4.640 0.036 0.000 0.200 38 D C 1.510 177.853 176.300 0.071 0.000 0.978 38 D CA 0.715 54.739 54.000 0.040 0.000 0.833 38 D CB -0.283 40.533 40.800 0.025 0.000 0.961 38 D HN 0.123 nan 8.370 nan 0.000 0.470 39 D N 0.304 120.773 120.400 0.115 0.000 2.104 39 D HA -0.116 4.545 4.640 0.036 0.000 0.194 39 D C 2.259 178.734 176.300 0.291 0.000 0.994 39 D CA 0.564 54.678 54.000 0.190 0.000 0.830 39 D CB -0.246 40.699 40.800 0.241 0.000 0.959 39 D HN 0.264 nan 8.370 nan 0.000 0.452 40 I N 0.608 121.328 120.570 0.251 0.000 2.179 40 I HA -0.247 3.944 4.170 0.036 0.000 0.242 40 I C 2.272 178.396 176.117 0.011 0.000 1.088 40 I CA 1.070 62.421 61.300 0.085 0.000 1.357 40 I CB -0.167 37.791 38.000 -0.069 0.000 1.051 40 I HN -0.027 nan 8.210 nan 0.000 0.409 41 K N 0.830 121.233 120.400 0.004 0.000 2.063 41 K HA -0.181 4.160 4.320 0.036 0.000 0.208 41 K C 1.822 178.415 176.600 -0.012 0.000 1.048 41 K CA 1.818 58.088 56.287 -0.028 0.000 0.928 41 K CB -0.354 32.136 32.500 -0.017 0.000 0.713 41 K HN 0.439 nan 8.250 nan 0.000 0.442 42 N N -0.205 118.514 118.700 0.031 0.000 2.120 42 N HA -0.118 4.644 4.740 0.036 0.000 0.188 42 N C 1.660 177.209 175.510 0.065 0.000 1.024 42 N CA 1.355 54.431 53.050 0.043 0.000 0.852 42 N CB -0.040 38.478 38.487 0.051 0.000 1.003 42 N HN 0.132 nan 8.380 nan 0.000 0.424 43 T N 0.685 115.305 114.554 0.110 0.000 2.708 43 T HA -0.081 4.291 4.350 0.036 0.000 0.266 43 T C 2.144 176.908 174.700 0.107 0.000 1.037 43 T CA 0.834 63.033 62.100 0.166 0.000 1.146 43 T CB -0.237 68.808 68.868 0.295 0.000 0.865 43 T HN 0.006 nan 8.240 nan 0.000 0.435 44 V N 1.454 121.316 119.914 -0.086 0.000 2.427 44 V HA -0.125 4.017 4.120 0.036 0.000 0.248 44 V C 2.642 178.632 176.094 -0.172 0.000 1.051 44 V CA 1.586 63.626 62.300 -0.435 0.000 1.048 44 V CB -0.697 30.742 31.823 -0.640 0.000 0.666 44 V HN 0.425 nan 8.190 nan 0.000 0.456 45 S N 0.307 115.970 115.700 -0.061 0.000 2.423 45 S HA -0.174 4.318 4.470 0.036 0.000 0.231 45 S C 1.667 176.304 174.600 0.062 0.000 1.014 45 S CA 1.384 59.584 58.200 -0.000 0.000 0.965 45 S CB -0.587 62.614 63.200 0.001 0.000 0.785 45 S HN 0.712 nan 8.310 nan 0.000 0.495 46 N N 0.794 119.550 118.700 0.094 0.000 2.520 46 N HA 0.143 4.904 4.740 0.036 0.000 0.185 46 N C 0.677 176.279 175.510 0.154 0.000 1.068 46 N CA 0.251 53.371 53.050 0.116 0.000 0.911 46 N CB 0.089 38.651 38.487 0.125 0.000 0.961 46 N HN 0.453 nan 8.380 nan 0.000 0.446 47 G N 0.020 108.960 108.800 0.232 0.000 2.629 47 G HA2 0.075 4.056 3.960 0.036 0.000 0.686 47 G HA3 0.075 4.056 3.960 0.036 0.000 0.686 47 G C -0.684 174.384 174.900 0.281 0.000 1.232 47 G CA -0.606 44.645 45.100 0.252 0.000 0.803 47 G HN 0.292 nan 8.290 nan 0.000 0.638 48 A N 0.336 123.217 122.820 0.101 0.000 2.511 48 A HA 0.688 5.029 4.320 0.036 0.000 0.242 48 A C 1.529 179.071 177.584 -0.070 0.000 1.069 48 A CA 1.451 53.339 52.037 -0.249 0.000 0.763 48 A CB 0.176 19.004 19.000 -0.288 0.000 1.001 48 A HN 2.342 nan 8.150 nan 0.000 0.498 49 T N -0.680 113.840 114.554 -0.057 0.000 3.043 49 T HA 0.551 4.923 4.350 0.036 0.000 0.272 49 T C 0.584 175.382 174.700 0.165 0.000 0.990 49 T CA 0.494 62.672 62.100 0.130 0.000 0.897 49 T CB 0.050 69.090 68.868 0.287 0.000 1.111 49 T HN 1.830 nan 8.240 nan 0.000 0.529 50 G N 0.827 109.588 108.800 -0.065 0.000 2.430 50 G HA2 0.538 4.519 3.960 0.036 0.000 0.300 50 G HA3 0.538 4.519 3.960 0.036 0.000 0.300 50 G C -1.296 173.449 174.900 -0.258 0.000 1.330 50 G CA -0.140 44.856 45.100 -0.174 0.000 0.813 50 G HN 0.648 nan 8.290 nan 0.000 0.487 51 T N -2.798 111.598 114.554 -0.262 0.000 2.883 51 T HA 0.865 5.236 4.350 0.036 0.000 0.296 51 T C -0.184 174.394 174.700 -0.203 0.000 1.117 51 T CA 0.018 62.000 62.100 -0.197 0.000 1.006 51 T CB 1.910 70.714 68.868 -0.107 0.000 1.191 51 T HN 1.588 nan 8.240 nan 0.000 0.508 52 S N -0.188 115.442 115.700 -0.116 0.000 3.070 52 S HA 0.842 5.333 4.470 0.036 0.000 0.320 52 S C -2.239 172.417 174.600 0.092 0.000 1.215 52 S CA -0.768 57.397 58.200 -0.058 0.000 0.956 52 S CB 1.069 64.202 63.200 -0.110 0.000 1.337 52 S HN 0.822 nan 8.310 nan 0.000 0.639 53 F N 1.318 121.222 119.950 -0.075 0.000 2.619 53 F HA 0.514 5.061 4.527 0.034 0.000 0.308 53 F C -1.777 174.005 175.800 -0.031 0.000 1.097 53 F CA -0.572 57.399 58.000 -0.048 0.000 0.953 53 F CB 1.951 40.925 39.000 -0.044 0.000 1.287 53 F HN 0.536 nan 8.300 nan 0.000 0.446 54 D N 4.550 124.687 120.400 -0.438 0.000 2.477 54 D HA 0.177 4.839 4.640 0.036 0.000 0.239 54 D C -1.237 174.971 176.300 -0.153 0.000 1.102 54 D CA -0.180 53.693 54.000 -0.211 0.000 0.901 54 D CB 0.545 41.212 40.800 -0.222 0.000 1.026 54 D HN 0.314 nan 8.370 nan 0.000 0.515 55 K N 4.059 124.529 120.400 0.117 0.000 2.339 55 K HA 0.443 4.784 4.320 0.036 0.000 0.264 55 K C -0.944 175.713 176.600 0.095 0.000 0.986 55 K CA -0.493 55.904 56.287 0.183 0.000 0.866 55 K CB 0.829 33.523 32.500 0.322 0.000 1.103 55 K HN 0.447 nan 8.250 nan 0.000 0.441 56 R N 2.180 122.718 120.500 0.063 0.000 2.538 56 R HA 0.271 4.632 4.340 0.036 0.000 0.292 56 R C -0.510 175.822 176.300 0.053 0.000 1.008 56 R CA -0.619 55.511 56.100 0.049 0.000 0.896 56 R CB 1.978 32.296 30.300 0.030 0.000 1.187 56 R HN 0.592 nan 8.270 nan 0.000 0.440 57 S N 3.250 118.984 115.700 0.056 0.000 2.576 57 S HA 0.036 4.527 4.470 0.036 0.000 0.272 57 S C -1.536 173.109 174.600 0.075 0.000 1.352 57 S CA -0.911 57.324 58.200 0.057 0.000 1.021 57 S CB 0.734 63.963 63.200 0.049 0.000 0.887 57 S HN 0.428 nan 8.310 nan 0.000 0.542 58 P HA -0.176 nan 4.420 nan 0.000 0.216 58 P C 1.033 178.481 177.300 0.247 0.000 1.153 58 P CA 1.353 64.537 63.100 0.141 0.000 0.858 58 P CB 0.021 31.786 31.700 0.109 0.000 0.789 59 K N -0.724 119.783 120.400 0.177 0.000 2.360 59 K HA -0.077 4.265 4.320 0.036 0.000 0.201 59 K C 1.552 178.271 176.600 0.197 0.000 1.046 59 K CA 1.285 57.703 56.287 0.219 0.000 0.945 59 K CB -0.603 31.947 32.500 0.083 0.000 0.750 59 K HN -0.005 nan 8.250 nan 0.000 0.464 60 K N 0.854 121.329 120.400 0.125 0.000 2.418 60 K HA 0.029 4.371 4.320 0.036 0.000 0.195 60 K C 0.429 177.053 176.600 0.039 0.000 1.035 60 K CA 0.990 57.322 56.287 0.073 0.000 1.003 60 K CB 0.465 32.997 32.500 0.053 0.000 0.793 60 K HN 0.483 nan 8.250 nan 0.000 0.494 61 T N 0.269 114.843 114.554 0.033 0.000 3.444 61 T HA 0.271 4.642 4.350 0.036 0.000 0.265 61 T C -2.610 171.935 174.700 -0.257 0.000 1.537 61 T CA -1.871 60.191 62.100 -0.064 0.000 1.530 61 T CB 1.099 69.944 68.868 -0.040 0.000 0.958 61 T HN -0.132 nan 8.240 nan 0.000 0.684 62 P HA 0.292 nan 4.420 nan 0.000 0.274 62 P C -1.912 175.129 177.300 -0.432 0.000 1.246 62 P CA -1.199 61.438 63.100 -0.771 0.000 0.795 62 P CB 1.119 32.569 31.700 -0.416 0.000 1.006 63 P HA -0.001 nan 4.420 nan 0.000 0.257 63 P C 0.774 177.756 177.300 -0.530 0.000 1.241 63 P CA 0.566 63.345 63.100 -0.535 0.000 0.816 63 P CB 0.144 31.728 31.700 -0.192 0.000 1.150 64 D N -0.468 119.714 120.400 -0.364 0.000 2.149 64 D HA -0.222 4.439 4.640 0.036 0.000 0.201 64 D C 0.093 176.377 176.300 -0.026 0.000 0.972 64 D CA 0.452 54.368 54.000 -0.141 0.000 0.835 64 D CB -1.038 39.709 40.800 -0.088 0.000 0.966 64 D HN 0.098 nan 8.370 nan 0.000 0.476 65 Y N 0.017 120.317 120.300 -0.001 0.000 3.389 65 Y HA -0.190 4.381 4.550 0.035 0.000 0.213 65 Y C 1.374 177.274 175.900 0.000 0.000 1.272 65 Y CA -0.089 58.011 58.100 0.000 0.000 1.444 65 Y CB -2.365 36.096 38.460 0.001 0.000 1.445 65 Y HN 0.103 nan 8.280 nan 0.000 0.583 66 L N -0.544 120.728 121.223 0.082 0.000 2.202 66 L HA 0.268 4.630 4.340 0.036 0.000 0.205 66 L C 1.761 178.661 176.870 0.050 0.000 1.083 66 L CA 0.799 55.672 54.840 0.056 0.000 0.790 66 L CB -0.429 41.642 42.059 0.019 0.000 0.942 66 L HN 0.685 nan 8.230 nan 0.000 0.452 67 G N 0.989 109.816 108.800 0.045 0.000 2.855 67 G HA2 -0.182 3.800 3.960 0.036 0.000 0.352 67 G HA3 -0.182 3.800 3.960 0.036 0.000 0.352 67 G C -0.720 174.189 174.900 0.014 0.000 1.415 67 G CA -0.726 44.398 45.100 0.039 0.000 0.871 67 G HN 0.178 nan 8.290 nan 0.000 0.543 68 R N 0.239 120.745 120.500 0.009 0.000 2.698 68 R HA 0.556 4.918 4.340 0.036 0.000 0.275 68 R C -0.753 175.540 176.300 -0.011 0.000 1.001 68 R CA -0.951 55.135 56.100 -0.024 0.000 0.896 68 R CB 1.785 32.051 30.300 -0.056 0.000 1.218 68 R HN 0.657 nan 8.270 nan 0.000 0.462 69 N N 1.757 120.429 118.700 -0.047 0.000 2.666 69 N HA 0.162 4.924 4.740 0.036 0.000 0.253 69 N C -1.514 173.879 175.510 -0.196 0.000 1.621 69 N CA -0.177 52.886 53.050 0.023 0.000 0.785 69 N CB 1.438 40.002 38.487 0.130 0.000 1.332 69 N HN 0.478 nan 8.380 nan 0.000 0.514 70 D N 0.608 120.639 120.400 -0.616 0.000 2.527 70 D HA 0.436 5.097 4.640 0.036 0.000 0.233 70 D C -2.640 173.012 176.300 -1.080 0.000 1.063 70 D CA -1.286 52.332 54.000 -0.636 0.000 0.880 70 D CB 2.766 43.374 40.800 -0.320 0.000 1.457 70 D HN -0.043 nan 8.370 nan 0.000 0.475 71 P HA 0.329 nan 4.420 nan 0.000 0.272 71 P C -1.180 175.975 177.300 -0.242 0.000 1.230 71 P CA -0.161 62.772 63.100 -0.278 0.000 0.788 71 P CB 0.765 32.447 31.700 -0.031 0.000 0.949 72 A N 1.164 123.901 122.820 -0.139 0.000 2.515 72 A HA 0.778 5.120 4.320 0.036 0.000 0.296 72 A C -0.883 176.649 177.584 -0.086 0.000 1.094 72 A CA -0.364 51.610 52.037 -0.105 0.000 0.718 72 A CB 1.089 20.025 19.000 -0.106 0.000 1.307 72 A HN 0.406 nan 8.150 nan 0.000 0.408 73 T N 0.589 115.095 114.554 -0.080 0.000 2.863 73 T HA 0.594 4.966 4.350 0.036 0.000 0.285 73 T C -0.662 173.889 174.700 -0.248 0.000 1.009 73 T CA -0.357 61.629 62.100 -0.191 0.000 0.989 73 T CB 1.489 70.230 68.868 -0.212 0.000 1.004 73 T HN 0.564 nan 8.240 nan 0.000 0.455 74 V N 2.995 122.677 119.914 -0.388 0.000 2.547 74 V HA 0.566 4.707 4.120 0.036 0.000 0.299 74 V C -1.293 174.573 176.094 -0.380 0.000 1.040 74 V CA -0.807 61.322 62.300 -0.286 0.000 0.913 74 V CB 1.059 32.633 31.823 -0.415 0.000 0.992 74 V HN 0.810 nan 8.190 nan 0.000 0.449 75 Y N 1.700 122.080 120.300 0.133 0.000 2.462 75 Y HA 0.827 5.400 4.550 0.038 0.000 0.346 75 Y C 0.714 176.802 175.900 0.312 0.000 0.976 75 Y CA 0.383 58.595 58.100 0.187 0.000 1.044 75 Y CB 2.218 40.752 38.460 0.123 0.000 1.230 75 Y HN 1.023 nan 8.280 nan 0.000 0.455 76 G N 1.109 110.181 108.800 0.453 0.000 2.416 76 G HA2 0.220 4.202 3.960 0.036 0.000 0.203 76 G HA3 0.220 4.202 3.960 0.036 0.000 0.203 76 G C -0.822 174.308 174.900 0.384 0.000 1.227 76 G CA -0.465 44.888 45.100 0.423 0.000 1.041 76 G HN 1.238 nan 8.290 nan 0.000 0.546 77 S N -0.833 115.060 115.700 0.321 0.000 2.685 77 S HA 0.831 5.323 4.470 0.036 0.000 0.282 77 S C -3.401 171.273 174.600 0.123 0.000 1.159 77 S CA -1.108 57.085 58.200 -0.011 0.000 0.833 77 S CB 2.158 65.312 63.200 -0.078 0.000 1.151 77 S HN 0.644 nan 8.310 nan 0.000 0.485 78 P HA 0.229 nan 4.420 nan 0.000 0.261 78 P C 1.102 178.588 177.300 0.309 0.000 1.173 78 P CA 1.986 65.193 63.100 0.177 0.000 0.760 78 P CB -0.076 31.586 31.700 -0.063 0.000 0.783 79 G N 2.912 112.028 108.800 0.526 0.000 2.245 79 G HA2 -0.303 3.678 3.960 0.036 0.000 0.264 79 G HA3 -0.303 3.678 3.960 0.036 0.000 0.264 79 G C 0.185 175.096 174.900 0.017 0.000 0.985 79 G CA 0.146 45.401 45.100 0.258 0.000 0.625 79 G HN 0.582 nan 8.290 nan 0.000 0.536 80 K N -0.096 120.404 120.400 0.167 0.000 3.029 80 K HA 0.455 4.796 4.320 0.036 0.000 0.169 80 K C -0.625 176.245 176.600 0.450 0.000 1.090 80 K CA -0.478 55.882 56.287 0.122 0.000 0.883 80 K CB 0.661 33.146 32.500 -0.026 0.000 1.080 80 K HN 0.603 nan 8.250 nan 0.000 0.613 81 Y N -2.752 117.841 120.300 0.487 0.000 2.634 81 Y HA 0.773 5.345 4.550 0.036 0.000 0.340 81 Y C -1.056 174.953 175.900 0.182 0.000 1.058 81 Y CA -1.562 56.791 58.100 0.420 0.000 1.081 81 Y CB 1.431 40.158 38.460 0.444 0.000 1.295 81 Y HN -0.120 nan 8.280 nan 0.000 0.487 82 V N 2.196 122.314 119.914 0.340 0.000 2.709 82 V HA 0.742 4.884 4.120 0.036 0.000 0.308 82 V C -1.670 174.575 176.094 0.252 0.000 1.062 82 V CA -0.743 61.594 62.300 0.062 0.000 0.901 82 V CB 1.888 33.608 31.823 -0.172 0.000 1.003 82 V HN 0.816 nan 8.190 nan 0.000 0.425 83 V N 6.624 126.638 119.914 0.167 0.000 2.459 83 V HA 0.650 4.792 4.120 0.036 0.000 0.295 83 V C -0.408 175.736 176.094 0.083 0.000 1.029 83 V CA -0.517 61.861 62.300 0.130 0.000 0.874 83 V CB 1.755 33.639 31.823 0.102 0.000 0.985 83 V HN 0.696 nan 8.190 nan 0.000 0.438 84 V N 3.603 123.583 119.914 0.110 0.000 2.588 84 V HA 0.365 4.507 4.120 0.036 0.000 0.304 84 V C 0.002 176.110 176.094 0.023 0.000 1.042 84 V CA -0.937 61.408 62.300 0.075 0.000 0.877 84 V CB 1.880 33.793 31.823 0.150 0.000 0.996 84 V HN 0.958 nan 8.190 nan 0.000 0.425 85 N N 2.891 121.577 118.700 -0.023 0.000 2.452 85 N HA 0.030 4.792 4.740 0.036 0.000 0.266 85 N C 0.630 176.113 175.510 -0.046 0.000 1.209 85 N CA -0.238 52.772 53.050 -0.066 0.000 0.929 85 N CB 0.779 39.218 38.487 -0.079 0.000 1.063 85 N HN 0.632 nan 8.380 nan 0.000 0.472 86 D N 2.045 122.409 120.400 -0.061 0.000 2.218 86 D HA -0.160 4.502 4.640 0.036 0.000 0.204 86 D C 1.639 177.918 176.300 -0.034 0.000 0.976 86 D CA 1.043 55.023 54.000 -0.034 0.000 0.853 86 D CB 0.107 40.882 40.800 -0.042 0.000 0.939 86 D HN 0.606 nan 8.370 nan 0.000 0.481 87 R N -0.040 120.426 120.500 -0.056 0.000 2.075 87 R HA -0.045 4.317 4.340 0.036 0.000 0.220 87 R C 2.006 178.284 176.300 -0.036 0.000 1.118 87 R CA 1.625 57.699 56.100 -0.044 0.000 0.986 87 R CB -0.110 30.156 30.300 -0.055 0.000 0.884 87 R HN 0.227 nan 8.270 nan 0.000 0.439 88 T N -3.460 111.067 114.554 -0.044 0.000 3.067 88 T HA 0.186 4.557 4.350 0.036 0.000 0.257 88 T C 1.365 176.045 174.700 -0.034 0.000 1.105 88 T CA 0.633 62.710 62.100 -0.038 0.000 1.104 88 T CB 0.443 69.285 68.868 -0.043 0.000 0.925 88 T HN 0.468 nan 8.240 nan 0.000 0.498 89 G N 1.333 110.115 108.800 -0.031 0.000 2.162 89 G HA2 -0.247 3.735 3.960 0.036 0.000 0.260 89 G HA3 -0.247 3.735 3.960 0.036 0.000 0.260 89 G C -0.236 174.642 174.900 -0.037 0.000 0.976 89 G CA 0.186 45.270 45.100 -0.028 0.000 0.655 89 G HN 0.680 nan 8.290 nan 0.000 0.533 90 E N -0.188 119.988 120.200 -0.040 0.000 2.338 90 E HA 0.412 4.783 4.350 0.036 0.000 0.272 90 E C 0.378 176.951 176.600 -0.045 0.000 1.029 90 E CA -0.541 55.832 56.400 -0.046 0.000 0.872 90 E CB 1.717 31.389 29.700 -0.046 0.000 1.015 90 E HN 0.086 nan 8.360 nan 0.000 0.417 91 V N 3.444 123.322 119.914 -0.060 0.000 2.455 91 V HA -0.018 4.123 4.120 0.036 0.000 0.273 91 V C 1.343 177.404 176.094 -0.056 0.000 1.045 91 V CA 0.507 62.766 62.300 -0.069 0.000 0.976 91 V CB 0.876 32.629 31.823 -0.117 0.000 0.993 91 V HN 0.932 nan 8.190 nan 0.000 0.475 92 T N 1.316 115.850 114.554 -0.033 0.000 3.037 92 T HA 0.188 4.560 4.350 0.036 0.000 0.251 92 T C 0.405 175.108 174.700 0.004 0.000 1.079 92 T CA 0.127 62.217 62.100 -0.016 0.000 1.067 92 T CB 0.298 69.161 68.868 -0.008 0.000 0.948 92 T HN 0.582 nan 8.240 nan 0.000 0.496 93 Q N 0.509 120.310 119.800 0.001 0.000 2.403 93 Q HA 0.539 4.901 4.340 0.036 0.000 0.267 93 Q C -2.106 173.847 176.000 -0.077 0.000 0.991 93 Q CA -1.000 54.818 55.803 0.024 0.000 0.906 93 Q CB 2.127 30.958 28.738 0.155 0.000 1.422 93 Q HN 0.609 nan 8.270 nan 0.000 0.400 94 I N 0.264 120.715 120.570 -0.197 0.000 2.533 94 I HA 0.630 4.821 4.170 0.036 0.000 0.290 94 I C -0.086 175.765 176.117 -0.443 0.000 1.056 94 I CA -0.792 60.228 61.300 -0.466 0.000 1.057 94 I CB 2.119 39.646 38.000 -0.789 0.000 1.240 94 I HN 0.617 nan 8.210 nan 0.000 0.423 95 S N 2.723 118.031 115.700 -0.653 0.000 2.593 95 S HA 0.161 4.652 4.470 0.036 0.000 0.269 95 S C -0.112 173.979 174.600 -0.848 0.000 1.334 95 S CA -0.471 57.021 58.200 -1.179 0.000 1.015 95 S CB 1.138 63.492 63.200 -1.410 0.000 0.912 95 S HN 0.763 nan 8.310 nan 0.000 0.541 96 D N 0.432 119.938 120.400 -1.490 0.000 2.393 96 D HA 0.228 4.890 4.640 0.036 0.000 0.232 96 D C 0.470 176.526 176.300 -0.407 0.000 1.192 96 D CA -0.279 53.352 54.000 -0.616 0.000 0.882 96 D CB 0.652 41.240 40.800 -0.353 0.000 1.038 96 D HN 0.590 nan 8.370 nan 0.000 0.499 97 K N 0.961 121.173 120.400 -0.314 0.000 2.442 97 K HA -0.065 4.277 4.320 0.036 0.000 0.198 97 K C 1.694 178.181 176.600 -0.188 0.000 1.042 97 K CA 0.952 57.050 56.287 -0.315 0.000 0.958 97 K CB 0.235 32.417 32.500 -0.530 0.000 0.766 97 K HN 0.434 nan 8.250 nan 0.000 0.474 98 T N -1.924 112.554 114.554 -0.127 0.000 3.100 98 T HA -0.035 4.337 4.350 0.036 0.000 0.253 98 T C 0.349 175.046 174.700 -0.004 0.000 1.118 98 T CA -0.011 62.052 62.100 -0.062 0.000 1.058 98 T CB 0.077 68.921 68.868 -0.038 0.000 0.953 98 T HN -0.114 nan 8.240 nan 0.000 0.515 99 D N 2.710 123.127 120.400 0.028 0.000 2.454 99 D HA 0.297 4.958 4.640 0.036 0.000 0.225 99 D C -1.283 175.095 176.300 0.130 0.000 1.081 99 D CA -2.656 51.415 54.000 0.118 0.000 0.864 99 D CB 1.881 42.834 40.800 0.256 0.000 1.040 99 D HN 0.037 nan 8.370 nan 0.000 0.517 100 P HA -0.005 nan 4.420 nan 0.000 0.222 100 P C 0.946 178.319 177.300 0.122 0.000 1.147 100 P CA 0.471 63.620 63.100 0.080 0.000 0.790 100 P CB 0.369 32.096 31.700 0.045 0.000 0.780 101 G N -1.372 107.514 108.800 0.143 0.000 3.434 101 G HA2 -0.033 3.949 3.960 0.036 0.000 0.258 101 G HA3 -0.033 3.949 3.960 0.036 0.000 0.258 101 G C -0.004 175.011 174.900 0.192 0.000 1.128 101 G CA -0.490 44.692 45.100 0.137 0.000 0.792 101 G HN 0.232 nan 8.290 nan 0.000 0.539 102 W N 1.686 123.023 121.300 0.063 0.000 2.295 102 W HA 0.242 4.924 4.660 0.037 0.000 0.335 102 W C -1.096 175.496 176.519 0.123 0.000 1.351 102 W CA 0.170 57.568 57.345 0.089 0.000 1.273 102 W CB 0.835 30.350 29.460 0.092 0.000 1.214 102 W HN -0.201 nan 8.180 nan 0.000 0.563 103 V N 7.533 127.286 119.914 -0.269 0.000 2.370 103 V HA -0.002 4.140 4.120 0.036 0.000 0.279 103 V C 0.132 176.152 176.094 -0.125 0.000 1.029 103 V CA -0.636 61.595 62.300 -0.116 0.000 0.870 103 V CB 1.032 32.775 31.823 -0.134 0.000 0.984 103 V HN 0.372 nan 8.190 nan 0.000 0.451 104 D N 3.141 123.673 120.400 0.219 0.000 2.488 104 D HA -0.008 4.653 4.640 0.036 0.000 0.238 104 D C 0.271 176.657 176.300 0.144 0.000 1.138 104 D CA 0.202 54.421 54.000 0.364 0.000 0.873 104 D CB 0.454 41.505 40.800 0.418 0.000 1.183 104 D HN 0.577 nan 8.370 nan 0.000 0.458 105 D N 0.778 121.283 120.400 0.174 0.000 2.533 105 D HA -0.090 4.572 4.640 0.036 0.000 0.236 105 D C 0.622 176.915 176.300 -0.012 0.000 1.137 105 D CA 0.302 54.341 54.000 0.064 0.000 0.867 105 D CB 0.732 41.596 40.800 0.106 0.000 1.170 105 D HN 0.083 nan 8.370 nan 0.000 0.474 106 S N 3.166 118.857 115.700 -0.015 0.000 2.419 106 S HA -0.193 4.298 4.470 0.036 0.000 0.233 106 S C 1.660 176.229 174.600 -0.052 0.000 1.016 106 S CA 0.775 58.960 58.200 -0.026 0.000 0.974 106 S CB -0.014 63.174 63.200 -0.019 0.000 0.786 106 S HN 0.467 nan 8.310 nan 0.000 0.492 107 R N 1.394 121.861 120.500 -0.055 0.000 2.236 107 R HA 0.186 4.548 4.340 0.036 0.000 0.208 107 R C 0.206 176.425 176.300 -0.134 0.000 1.036 107 R CA 0.334 56.395 56.100 -0.065 0.000 1.001 107 R CB -0.556 29.735 30.300 -0.016 0.000 0.896 107 R HN 0.347 nan 8.270 nan 0.000 0.464 108 I N 1.924 122.360 120.570 -0.224 0.000 2.598 108 I HA -0.016 4.175 4.170 0.036 0.000 0.284 108 I C -0.007 175.843 176.117 -0.444 0.000 1.140 108 I CA 0.606 61.642 61.300 -0.440 0.000 1.420 108 I CB 0.771 38.331 38.000 -0.734 0.000 1.387 108 I HN 0.178 nan 8.210 nan 0.000 0.553 109 Q N 5.866 125.409 119.800 -0.429 0.000 2.357 109 Q HA 0.273 4.634 4.340 0.036 0.000 0.266 109 Q C -1.462 174.362 176.000 -0.293 0.000 1.021 109 Q CA -0.628 55.015 55.803 -0.267 0.000 0.784 109 Q CB 1.490 30.148 28.738 -0.134 0.000 1.243 109 Q HN 0.466 nan 8.270 nan 0.000 0.465 110 W N 1.699 122.969 121.300 -0.049 0.000 2.202 110 W HA 0.529 5.191 4.660 0.004 0.000 0.332 110 W C 1.057 177.556 176.519 -0.033 0.000 1.263 110 W CA 0.681 57.999 57.345 -0.046 0.000 1.223 110 W CB 0.937 30.378 29.460 -0.032 0.000 1.128 110 W HN 0.872 nan 8.180 nan 0.000 0.573 111 G N 0.000 108.937 108.800 0.228 0.000 5.446 111 G HA2 0.000 3.981 3.960 0.036 0.000 0.244 111 G HA3 0.000 3.981 3.960 0.036 0.000 0.244 111 G CA 0.000 45.171 45.100 0.119 0.000 0.502 111 G HN 0.000 nan 8.290 nan 0.000 0.925