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 1v9y_1_B DATA FIRST_RESID 20 DATA SEQUENCE GIFFPALEQN MMGAVLINEN DEVMFFNPAA EKLWGYKREE VIGNNIDMLI DATA SEQUENCE PRDLRPAHPE YIRHNREXXX XXXXXXXREL QLEKKDGSKI WTRFALSKVS DATA SEQUENCE AEGKVYYLAL VRD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.872 3.960 -0.146 0.000 0.244 20 G C 0.000 174.917 174.900 0.028 0.000 0.946 20 G CA 0.000 45.149 45.100 0.082 0.000 0.502 21 I N 0.542 121.008 120.570 -0.173 0.000 2.756 21 I HA 0.176 4.258 4.170 -0.146 0.000 0.262 21 I C 2.072 177.969 176.117 -0.366 0.000 1.225 21 I CA 0.810 61.924 61.300 -0.310 0.000 1.472 21 I CB -0.454 37.273 38.000 -0.455 0.000 1.094 21 I HN 0.334 nan 8.210 nan 0.000 0.454 22 F N -0.980 118.979 119.950 0.015 0.000 2.325 22 F HA -0.124 4.312 4.527 -0.151 0.000 0.299 22 F C 2.199 177.986 175.800 -0.021 0.000 1.090 22 F CA 1.207 59.198 58.000 -0.016 0.000 1.392 22 F CB -0.996 37.987 39.000 -0.028 0.000 1.053 22 F HN 0.136 nan 8.300 nan 0.000 0.521 23 F N 2.198 122.159 119.950 0.018 0.000 2.060 23 F HA -0.060 4.399 4.527 -0.113 0.000 0.295 23 F C -0.677 175.109 175.800 -0.022 0.000 1.120 23 F CA 1.113 59.081 58.000 -0.052 0.000 1.205 23 F CB -1.677 37.300 39.000 -0.039 0.000 0.986 23 F HN -0.171 nan 8.300 nan 0.000 0.470 24 P HA -0.187 nan 4.420 nan 0.000 0.216 24 P C 1.449 178.614 177.300 -0.225 0.000 1.150 24 P CA 2.324 65.249 63.100 -0.292 0.000 0.837 24 P CB -0.455 31.185 31.700 -0.100 0.000 0.786 25 A N -0.961 121.764 122.820 -0.159 0.000 1.978 25 A HA -0.153 4.080 4.320 -0.146 0.000 0.220 25 A C 2.192 179.732 177.584 -0.074 0.000 1.170 25 A CA 1.462 53.437 52.037 -0.104 0.000 0.636 25 A CB -1.474 17.478 19.000 -0.079 0.000 0.810 25 A HN 0.162 nan 8.150 nan 0.000 0.448 26 L N -1.703 119.464 121.223 -0.094 0.000 2.221 26 L HA -0.018 4.234 4.340 -0.146 0.000 0.202 26 L C 2.535 179.451 176.870 0.076 0.000 1.074 26 L CA 1.148 55.989 54.840 0.001 0.000 0.795 26 L CB -0.318 41.715 42.059 -0.044 0.000 0.960 26 L HN 0.439 nan 8.230 nan 0.000 0.458 27 E N 0.924 121.052 120.200 -0.119 0.000 2.085 27 E HA -0.255 4.007 4.350 -0.146 0.000 0.194 27 E C 1.829 178.368 176.600 -0.101 0.000 0.994 27 E CA 1.571 57.901 56.400 -0.116 0.000 0.801 27 E CB 0.000 29.310 29.700 -0.651 0.000 0.743 27 E HN 0.412 nan 8.360 nan 0.000 0.453 28 Q N 0.218 119.943 119.800 -0.126 0.000 2.280 28 Q HA 0.104 4.356 4.340 -0.146 0.000 0.202 28 Q C -0.128 175.838 176.000 -0.057 0.000 0.903 28 Q CA -0.404 55.350 55.803 -0.082 0.000 0.948 28 Q CB 0.061 28.750 28.738 -0.082 0.000 1.058 28 Q HN 0.206 nan 8.270 nan 0.000 0.493 29 N N 0.709 119.383 118.700 -0.044 0.000 2.492 29 N HA 0.003 4.656 4.740 -0.146 0.000 0.260 29 N C 0.910 176.397 175.510 -0.038 0.000 1.215 29 N CA 0.222 53.253 53.050 -0.031 0.000 0.923 29 N CB 0.801 39.284 38.487 -0.007 0.000 1.092 29 N HN 0.126 nan 8.380 nan 0.000 0.448 30 M N 1.754 121.334 119.600 -0.034 0.000 2.374 30 M HA 0.003 4.396 4.480 -0.146 0.000 0.264 30 M C 0.671 176.944 176.300 -0.045 0.000 1.067 30 M CA 1.077 56.355 55.300 -0.037 0.000 1.103 30 M CB -0.293 32.290 32.600 -0.029 0.000 1.402 30 M HN 0.488 nan 8.290 nan 0.000 0.444 31 M N 0.008 119.582 119.600 -0.042 0.000 2.235 31 M HA 0.290 4.682 4.480 -0.146 0.000 0.351 31 M C 0.869 177.125 176.300 -0.073 0.000 1.178 31 M CA -0.324 54.942 55.300 -0.056 0.000 1.143 31 M CB 0.840 33.414 32.600 -0.043 0.000 1.530 31 M HN 0.133 nan 8.290 nan 0.000 0.461 32 G N 1.800 110.540 108.800 -0.100 0.000 2.380 32 G HA2 0.433 4.306 3.960 -0.146 0.000 0.242 32 G HA3 0.433 4.306 3.960 -0.146 0.000 0.242 32 G C -0.795 174.052 174.900 -0.088 0.000 1.298 32 G CA -0.454 44.576 45.100 -0.118 0.000 0.878 32 G HN 0.846 nan 8.290 nan 0.000 0.542 33 A N 1.749 124.500 122.820 -0.114 0.000 2.353 33 A HA 0.664 4.897 4.320 -0.146 0.000 0.299 33 A C -0.765 176.804 177.584 -0.026 0.000 1.089 33 A CA -0.507 51.539 52.037 0.015 0.000 0.736 33 A CB 1.922 21.039 19.000 0.196 0.000 1.195 33 A HN 1.009 nan 8.150 nan 0.000 0.447 34 V N 3.203 123.183 119.914 0.110 0.000 2.483 34 V HA 0.504 4.536 4.120 -0.146 0.000 0.297 34 V C -0.830 175.423 176.094 0.266 0.000 1.027 34 V CA -0.452 61.946 62.300 0.163 0.000 0.855 34 V CB 1.396 33.304 31.823 0.142 0.000 0.995 34 V HN 0.825 nan 8.190 nan 0.000 0.424 35 L N 7.135 128.555 121.223 0.328 0.000 2.313 35 L HA 0.742 4.995 4.340 -0.146 0.000 0.283 35 L C -0.396 176.647 176.870 0.288 0.000 1.013 35 L CA -0.104 54.929 54.840 0.321 0.000 0.816 35 L CB 1.371 43.630 42.059 0.334 0.000 1.236 35 L HN 0.713 nan 8.230 nan 0.000 0.419 36 I N 1.815 122.566 120.570 0.303 0.000 2.603 36 I HA 0.655 4.737 4.170 -0.146 0.000 0.300 36 I C -0.431 175.852 176.117 0.276 0.000 1.017 36 I CA -0.813 60.640 61.300 0.254 0.000 1.098 36 I CB 1.848 39.980 38.000 0.221 0.000 1.279 36 I HN 0.695 nan 8.210 nan 0.000 0.437 37 N N 3.628 122.421 118.700 0.155 0.000 2.514 37 N HA 0.091 4.743 4.740 -0.146 0.000 0.299 37 N C 0.770 176.158 175.510 -0.203 0.000 1.292 37 N CA -0.181 52.818 53.050 -0.086 0.000 0.963 37 N CB 0.022 38.498 38.487 -0.019 0.000 1.124 37 N HN 0.757 nan 8.380 nan 0.000 0.580 38 E N -0.853 119.129 120.200 -0.364 0.000 2.338 38 E HA -0.143 4.120 4.350 -0.146 0.000 0.197 38 E C -0.245 176.305 176.600 -0.083 0.000 1.007 38 E CA 0.964 57.224 56.400 -0.233 0.000 0.849 38 E CB -0.524 29.018 29.700 -0.264 0.000 0.774 38 E HN 0.519 nan 8.360 nan 0.000 0.506 39 N N 1.405 120.069 118.700 -0.060 0.000 2.235 39 N HA 0.007 4.659 4.740 -0.146 0.000 0.209 39 N C -0.586 174.931 175.510 0.012 0.000 1.122 39 N CA 0.300 53.339 53.050 -0.017 0.000 0.845 39 N CB 0.391 38.866 38.487 -0.020 0.000 1.004 39 N HN 0.041 nan 8.380 nan 0.000 0.499 40 D N 0.578 121.000 120.400 0.037 0.000 3.012 40 D HA -0.172 4.381 4.640 -0.146 0.000 0.222 40 D C -0.417 175.908 176.300 0.041 0.000 1.167 40 D CA 0.955 54.995 54.000 0.068 0.000 0.854 40 D CB -1.360 39.480 40.800 0.066 0.000 1.107 40 D HN 0.506 nan 8.370 nan 0.000 0.421 41 E N -0.163 120.056 120.200 0.031 0.000 2.283 41 E HA 0.383 4.645 4.350 -0.146 0.000 0.278 41 E C 0.233 176.856 176.600 0.039 0.000 1.027 41 E CA -0.704 55.705 56.400 0.014 0.000 0.843 41 E CB 1.600 31.305 29.700 0.009 0.000 1.062 41 E HN -0.109 nan 8.360 nan 0.000 0.401 42 V N 5.002 124.913 119.914 -0.005 0.000 2.470 42 V HA -0.022 4.010 4.120 -0.146 0.000 0.276 42 V C 1.061 177.193 176.094 0.065 0.000 1.040 42 V CA 0.343 62.655 62.300 0.020 0.000 1.008 42 V CB 0.321 32.086 31.823 -0.098 0.000 0.990 42 V HN 0.769 nan 8.190 nan 0.000 0.477 43 M N 3.603 123.298 119.600 0.158 0.000 2.367 43 M HA 0.482 4.874 4.480 -0.146 0.000 0.256 43 M C -0.115 176.365 176.300 0.300 0.000 1.091 43 M CA 0.640 56.055 55.300 0.192 0.000 1.049 43 M CB 0.839 33.565 32.600 0.210 0.000 1.406 43 M HN 0.437 nan 8.290 nan 0.000 0.498 44 F N 1.045 121.075 119.950 0.132 0.000 2.615 44 F HA 0.637 5.114 4.527 -0.083 0.000 0.312 44 F C -2.439 173.497 175.800 0.226 0.000 1.119 44 F CA -1.849 56.249 58.000 0.164 0.000 0.979 44 F CB 1.908 40.996 39.000 0.146 0.000 1.266 44 F HN 0.023 nan 8.300 nan 0.000 0.444 45 F N 7.925 127.448 119.950 -0.713 0.000 3.051 45 F HA 0.317 4.809 4.527 -0.058 0.000 0.363 45 F C -1.061 174.357 175.800 -0.638 0.000 1.257 45 F CA -0.661 57.012 58.000 -0.544 0.000 1.126 45 F CB 0.514 39.338 39.000 -0.293 0.000 1.476 45 F HN 0.575 nan 8.300 nan 0.000 0.576 46 N N 5.588 123.731 118.700 -0.930 0.000 2.379 46 N HA 0.425 5.078 4.740 -0.146 0.000 0.260 46 N C -2.420 172.865 175.510 -0.375 0.000 1.254 46 N CA -2.042 50.643 53.050 -0.610 0.000 0.958 46 N CB 0.401 38.623 38.487 -0.443 0.000 1.208 46 N HN 0.234 nan 8.380 nan 0.000 0.532 47 P HA -0.064 nan 4.420 nan 0.000 0.218 47 P C 0.969 178.194 177.300 -0.124 0.000 1.148 47 P CA 2.222 65.256 63.100 -0.110 0.000 0.822 47 P CB -0.074 31.594 31.700 -0.054 0.000 0.784 48 A N -0.028 122.705 122.820 -0.145 0.000 1.933 48 A HA -0.103 4.129 4.320 -0.146 0.000 0.218 48 A C 2.282 179.776 177.584 -0.149 0.000 1.175 48 A CA 1.963 53.928 52.037 -0.120 0.000 0.628 48 A CB -1.524 17.413 19.000 -0.105 0.000 0.814 48 A HN 0.201 nan 8.150 nan 0.000 0.444 49 A N -0.180 122.458 122.820 -0.303 0.000 1.930 49 A HA -0.124 4.108 4.320 -0.146 0.000 0.217 49 A C 1.868 179.312 177.584 -0.232 0.000 1.175 49 A CA 1.461 53.277 52.037 -0.368 0.000 0.627 49 A CB -0.485 17.872 19.000 -1.073 0.000 0.815 49 A HN 0.628 nan 8.150 nan 0.000 0.443 50 E N 0.070 120.129 120.200 -0.234 0.000 2.097 50 E HA -0.232 4.030 4.350 -0.146 0.000 0.196 50 E C 2.011 178.713 176.600 0.171 0.000 1.000 50 E CA 1.563 58.080 56.400 0.195 0.000 0.804 50 E CB -0.180 29.608 29.700 0.147 0.000 0.740 50 E HN 0.595 nan 8.360 nan 0.000 0.454 51 K N 0.463 120.897 120.400 0.057 0.000 2.057 51 K HA -0.097 4.135 4.320 -0.146 0.000 0.206 51 K C 2.260 178.881 176.600 0.034 0.000 1.050 51 K CA 0.796 57.104 56.287 0.034 0.000 0.935 51 K CB -0.098 32.398 32.500 -0.006 0.000 0.715 51 K HN 0.087 nan 8.250 nan 0.000 0.439 52 L N -0.563 120.677 121.223 0.029 0.000 2.017 52 L HA -0.172 4.080 4.340 -0.146 0.000 0.208 52 L C 2.297 179.144 176.870 -0.037 0.000 1.073 52 L CA 1.205 56.007 54.840 -0.064 0.000 0.745 52 L CB -0.251 41.703 42.059 -0.175 0.000 0.894 52 L HN 0.390 nan 8.230 nan 0.000 0.432 53 W N -0.812 120.536 121.300 0.080 0.000 2.812 53 W HA 0.163 4.714 4.660 -0.181 0.000 0.263 53 W C 1.469 177.945 176.519 -0.071 0.000 1.284 53 W CA 1.003 58.417 57.345 0.116 0.000 1.430 53 W CB 0.041 29.764 29.460 0.437 0.000 1.088 53 W HN 0.401 nan 8.180 nan 0.000 0.623 54 G N 0.012 108.907 108.800 0.157 0.000 2.143 54 G HA2 -0.315 3.557 3.960 -0.146 0.000 0.249 54 G HA3 -0.315 3.557 3.960 -0.146 0.000 0.249 54 G C -0.552 174.270 174.900 -0.130 0.000 0.981 54 G CA -0.069 45.011 45.100 -0.033 0.000 0.665 54 G HN 0.209 nan 8.290 nan 0.000 0.528 55 Y N 0.595 121.036 120.300 0.235 0.000 2.387 55 Y HA 0.600 5.055 4.550 -0.159 0.000 0.336 55 Y C 0.940 176.937 175.900 0.162 0.000 1.067 55 Y CA -0.889 57.285 58.100 0.123 0.000 1.114 55 Y CB 1.224 39.658 38.460 -0.043 0.000 1.208 55 Y HN 0.076 nan 8.280 nan 0.000 0.458 56 K N 2.136 122.684 120.400 0.246 0.000 2.168 56 K HA 0.225 4.457 4.320 -0.146 0.000 0.258 56 K C 1.072 177.755 176.600 0.138 0.000 1.010 56 K CA -0.692 55.706 56.287 0.184 0.000 0.929 56 K CB 0.917 33.483 32.500 0.109 0.000 0.998 56 K HN 0.744 nan 8.250 nan 0.000 0.479 57 R N 1.212 121.809 120.500 0.162 0.000 2.152 57 R HA -0.121 4.132 4.340 -0.146 0.000 0.232 57 R C 0.748 177.026 176.300 -0.036 0.000 1.117 57 R CA 1.182 57.339 56.100 0.094 0.000 0.981 57 R CB -0.129 30.273 30.300 0.170 0.000 0.870 57 R HN 0.537 nan 8.270 nan 0.000 0.451 58 E N 1.621 121.821 120.200 0.000 0.000 2.265 58 E HA -0.163 4.100 4.350 -0.146 0.000 0.196 58 E C 1.207 177.764 176.600 -0.072 0.000 0.996 58 E CA 1.040 57.424 56.400 -0.026 0.000 0.832 58 E CB -0.006 29.695 29.700 0.002 0.000 0.756 58 E HN 0.665 nan 8.360 nan 0.000 0.491 59 E N 0.261 120.407 120.200 -0.091 0.000 2.481 59 E HA -0.020 4.242 4.350 -0.146 0.000 0.195 59 E C 1.531 177.927 176.600 -0.339 0.000 1.047 59 E CA 0.194 56.508 56.400 -0.144 0.000 0.867 59 E CB 0.509 30.194 29.700 -0.025 0.000 0.858 59 E HN 0.039 nan 8.360 nan 0.000 0.513 60 V N 0.269 119.940 119.914 -0.405 0.000 3.137 60 V HA 0.037 4.069 4.120 -0.146 0.000 0.236 60 V C 0.755 176.629 176.094 -0.367 0.000 1.260 60 V CA -0.152 61.793 62.300 -0.592 0.000 1.244 60 V CB 0.493 31.630 31.823 -1.143 0.000 1.016 60 V HN 0.150 nan 8.190 nan 0.000 0.477 61 I N 2.274 122.704 120.570 -0.234 0.000 2.683 61 I HA 0.283 4.366 4.170 -0.146 0.000 0.286 61 I C 1.585 177.648 176.117 -0.091 0.000 1.175 61 I CA 1.810 63.043 61.300 -0.112 0.000 1.429 61 I CB -0.352 37.631 38.000 -0.029 0.000 1.371 61 I HN 0.551 nan 8.210 nan 0.000 0.569 62 G N 5.234 113.997 108.800 -0.061 0.000 2.199 62 G HA2 -0.238 3.634 3.960 -0.146 0.000 0.254 62 G HA3 -0.238 3.634 3.960 -0.146 0.000 0.254 62 G C 0.457 175.314 174.900 -0.071 0.000 0.982 62 G CA -0.245 44.827 45.100 -0.047 0.000 0.632 62 G HN 0.554 nan 8.290 nan 0.000 0.529 63 N N 0.328 118.956 118.700 -0.120 0.000 2.458 63 N HA 0.421 5.074 4.740 -0.146 0.000 0.271 63 N C 0.048 175.484 175.510 -0.122 0.000 1.210 63 N CA -0.482 52.486 53.050 -0.137 0.000 0.978 63 N CB 0.537 38.898 38.487 -0.209 0.000 1.206 63 N HN 0.388 nan 8.380 nan 0.000 0.536 64 N N -0.011 118.625 118.700 -0.107 0.000 2.530 64 N HA 0.063 4.715 4.740 -0.146 0.000 0.277 64 N C 1.240 176.690 175.510 -0.101 0.000 1.168 64 N CA -0.438 52.567 53.050 -0.075 0.000 0.979 64 N CB 0.579 39.037 38.487 -0.049 0.000 1.141 64 N HN 0.459 nan 8.380 nan 0.000 0.459 65 I N 1.879 122.415 120.570 -0.056 0.000 2.236 65 I HA -0.274 3.809 4.170 -0.146 0.000 0.249 65 I C 0.962 177.024 176.117 -0.091 0.000 1.102 65 I CA 1.665 62.930 61.300 -0.058 0.000 1.365 65 I CB -0.456 37.560 38.000 0.028 0.000 1.051 65 I HN 0.647 nan 8.210 nan 0.000 0.420 66 D N 0.119 120.482 120.400 -0.062 0.000 2.263 66 D HA -0.199 4.353 4.640 -0.146 0.000 0.208 66 D C 2.239 178.491 176.300 -0.080 0.000 0.971 66 D CA 1.602 55.566 54.000 -0.060 0.000 0.867 66 D CB -0.405 40.382 40.800 -0.022 0.000 0.929 66 D HN 0.636 nan 8.370 nan 0.000 0.492 67 M N -1.508 118.013 119.600 -0.132 0.000 2.446 67 M HA -0.034 4.359 4.480 -0.146 0.000 0.263 67 M C 1.376 177.577 176.300 -0.164 0.000 1.066 67 M CA 1.408 56.604 55.300 -0.174 0.000 1.087 67 M CB -0.176 32.243 32.600 -0.301 0.000 1.406 67 M HN -0.098 nan 8.290 nan 0.000 0.459 68 L N 0.478 121.605 121.223 -0.161 0.000 2.585 68 L HA 0.293 4.546 4.340 -0.146 0.000 0.226 68 L C 0.269 177.285 176.870 0.243 0.000 1.113 68 L CA -0.482 54.334 54.840 -0.041 0.000 0.876 68 L CB 0.098 41.975 42.059 -0.302 0.000 1.072 68 L HN 0.274 nan 8.230 nan 0.000 0.468 69 I N 0.877 121.475 120.570 0.047 0.000 2.396 69 I HA 0.302 4.385 4.170 -0.146 0.000 0.292 69 I C -2.068 174.063 176.117 0.023 0.000 0.999 69 I CA -2.909 58.371 61.300 -0.033 0.000 1.310 69 I CB 0.643 38.520 38.000 -0.206 0.000 1.404 69 I HN -0.285 nan 8.210 nan 0.000 0.496 70 P HA 0.145 nan 4.420 nan 0.000 0.266 70 P C 0.816 178.113 177.300 -0.004 0.000 1.195 70 P CA -0.095 63.004 63.100 -0.002 0.000 0.768 70 P CB 0.530 32.196 31.700 -0.057 0.000 0.838 71 R N 2.278 122.782 120.500 0.007 0.000 2.117 71 R HA -0.192 4.060 4.340 -0.146 0.000 0.243 71 R C 1.277 177.579 176.300 0.004 0.000 1.143 71 R CA 2.127 58.232 56.100 0.008 0.000 0.968 71 R CB -0.659 29.647 30.300 0.011 0.000 0.863 71 R HN 0.654 nan 8.270 nan 0.000 0.444 72 D N -0.113 120.283 120.400 -0.006 0.000 2.363 72 D HA -0.105 4.448 4.640 -0.146 0.000 0.220 72 D C 1.427 177.729 176.300 0.003 0.000 0.994 72 D CA 0.690 54.689 54.000 -0.002 0.000 0.890 72 D CB -0.103 40.692 40.800 -0.009 0.000 0.906 72 D HN 0.243 nan 8.370 nan 0.000 0.530 73 L N -0.707 120.516 121.223 -0.001 0.000 2.693 73 L HA 0.302 4.554 4.340 -0.146 0.000 0.235 73 L C 2.130 179.031 176.870 0.052 0.000 1.127 73 L CA -0.238 54.613 54.840 0.018 0.000 0.914 73 L CB 0.209 42.261 42.059 -0.011 0.000 1.193 73 L HN -0.116 nan 8.230 nan 0.000 0.502 74 R N 0.483 121.004 120.500 0.034 0.000 2.120 74 R HA -0.122 4.130 4.340 -0.146 0.000 0.234 74 R C -0.476 175.864 176.300 0.067 0.000 1.123 74 R CA 1.095 57.225 56.100 0.049 0.000 0.975 74 R CB -1.208 29.107 30.300 0.025 0.000 0.866 74 R HN 0.300 nan 8.270 nan 0.000 0.446 75 P HA -0.140 nan 4.420 nan 0.000 0.215 75 P C 0.812 178.161 177.300 0.082 0.000 1.153 75 P CA 1.706 64.840 63.100 0.056 0.000 0.853 75 P CB 0.119 31.844 31.700 0.042 0.000 0.788 76 A N -2.071 120.817 122.820 0.113 0.000 1.997 76 A HA -0.100 4.132 4.320 -0.146 0.000 0.212 76 A C 2.235 179.970 177.584 0.252 0.000 1.178 76 A CA 0.670 52.810 52.037 0.173 0.000 0.698 76 A CB -1.429 17.678 19.000 0.179 0.000 0.842 76 A HN 0.169 nan 8.150 nan 0.000 0.458 77 H N 0.754 119.890 119.070 0.110 0.000 2.353 77 H HA -0.060 4.409 4.556 -0.145 0.000 0.300 77 H C -0.761 174.643 175.328 0.125 0.000 1.090 77 H CA 2.103 58.216 56.048 0.107 0.000 1.327 77 H CB -0.689 29.087 29.762 0.024 0.000 1.383 77 H HN 0.270 nan 8.280 nan 0.000 0.508 78 P HA -0.130 nan 4.420 nan 0.000 0.216 78 P C 1.438 178.762 177.300 0.041 0.000 1.150 78 P CA 1.624 64.784 63.100 0.101 0.000 0.837 78 P CB -0.043 31.707 31.700 0.084 0.000 0.786 79 E N -1.256 118.960 120.200 0.027 0.000 2.150 79 E HA -0.190 4.072 4.350 -0.146 0.000 0.193 79 E C 1.675 178.201 176.600 -0.124 0.000 0.985 79 E CA 1.408 57.770 56.400 -0.062 0.000 0.814 79 E CB -1.019 28.606 29.700 -0.125 0.000 0.752 79 E HN 0.275 nan 8.360 nan 0.000 0.466 80 Y N 0.148 120.380 120.300 -0.112 0.000 2.200 80 Y HA -0.083 4.380 4.550 -0.145 0.000 0.290 80 Y C 2.177 177.999 175.900 -0.130 0.000 1.137 80 Y CA 1.490 59.512 58.100 -0.130 0.000 1.163 80 Y CB -0.146 38.155 38.460 -0.264 0.000 0.988 80 Y HN 0.065 nan 8.280 nan 0.000 0.518 81 I N -0.408 120.122 120.570 -0.066 0.000 2.179 81 I HA -0.328 3.755 4.170 -0.146 0.000 0.242 81 I C 2.649 178.771 176.117 0.009 0.000 1.088 81 I CA 1.434 62.679 61.300 -0.092 0.000 1.357 81 I CB -0.446 37.504 38.000 -0.084 0.000 1.051 81 I HN 0.138 nan 8.210 nan 0.000 0.409 82 R N 0.305 120.819 120.500 0.025 0.000 2.083 82 R HA -0.252 4.000 4.340 -0.146 0.000 0.237 82 R C 2.588 178.922 176.300 0.058 0.000 1.137 82 R CA 1.808 57.933 56.100 0.041 0.000 0.951 82 R CB -0.540 29.776 30.300 0.027 0.000 0.851 82 R HN 0.485 nan 8.270 nan 0.000 0.434 83 H N -0.015 119.021 119.070 -0.058 0.000 2.353 83 H HA -0.139 4.329 4.556 -0.147 0.000 0.300 83 H C 1.892 177.216 175.328 -0.007 0.000 1.090 83 H CA 1.754 57.766 56.048 -0.060 0.000 1.327 83 H CB -0.074 29.604 29.762 -0.140 0.000 1.383 83 H HN 0.335 nan 8.280 nan 0.000 0.508 84 N N 0.860 119.539 118.700 -0.035 0.000 2.216 84 N HA -0.113 4.539 4.740 -0.146 0.000 0.183 84 N C 2.013 177.548 175.510 0.042 0.000 1.017 84 N CA 0.510 53.540 53.050 -0.033 0.000 0.861 84 N CB -0.048 38.483 38.487 0.074 0.000 0.986 84 N HN 0.410 nan 8.380 nan 0.000 0.428 85 R N 0.374 120.932 120.500 0.098 0.000 2.092 85 R HA 0.013 4.266 4.340 -0.146 0.000 0.231 85 R C 0.516 176.828 176.300 0.020 0.000 1.119 85 R CA 0.864 57.026 56.100 0.103 0.000 0.970 85 R CB 0.091 30.460 30.300 0.116 0.000 0.864 85 R HN 0.455 nan 8.270 nan 0.000 0.440 98 E N 2.411 122.689 120.200 0.131 0.000 2.105 98 E HA 0.646 4.908 4.350 -0.146 0.000 0.285 98 E C -0.779 176.002 176.600 0.301 0.000 1.055 98 E CA -0.231 56.291 56.400 0.202 0.000 0.843 98 E CB 0.665 30.430 29.700 0.108 0.000 1.067 98 E HN 0.529 nan 8.360 nan 0.000 0.398 99 L N 3.789 125.191 121.223 0.298 0.000 2.381 99 L HA 0.385 4.638 4.340 -0.146 0.000 0.268 99 L C -0.372 176.434 176.870 -0.108 0.000 0.997 99 L CA -1.003 53.887 54.840 0.082 0.000 0.818 99 L CB 2.162 44.080 42.059 -0.236 0.000 1.310 99 L HN 0.541 nan 8.230 nan 0.000 0.416 100 Q N 2.993 122.468 119.800 -0.542 0.000 2.322 100 Q HA 0.419 4.672 4.340 -0.146 0.000 0.256 100 Q C -1.197 174.499 176.000 -0.507 0.000 0.960 100 Q CA -0.453 54.762 55.803 -0.980 0.000 0.934 100 Q CB 1.532 29.376 28.738 -1.490 0.000 1.200 100 Q HN 0.530 nan 8.270 nan 0.000 0.435 101 L N 3.633 124.605 121.223 -0.419 0.000 2.312 101 L HA 0.410 4.662 4.340 -0.146 0.000 0.281 101 L C -0.631 176.067 176.870 -0.287 0.000 1.070 101 L CA -0.225 54.419 54.840 -0.327 0.000 0.805 101 L CB 1.261 43.061 42.059 -0.432 0.000 1.174 101 L HN 0.662 nan 8.230 nan 0.000 0.434 102 E N 4.949 125.049 120.200 -0.166 0.000 2.133 102 E HA 0.278 4.540 4.350 -0.146 0.000 0.274 102 E C -0.949 175.647 176.600 -0.007 0.000 0.930 102 E CA -0.698 55.648 56.400 -0.090 0.000 0.770 102 E CB 1.044 30.721 29.700 -0.038 0.000 1.104 102 E HN 0.546 nan 8.360 nan 0.000 0.403 103 K N 2.815 123.182 120.400 -0.055 0.000 2.120 103 K HA 0.101 4.334 4.320 -0.146 0.000 0.245 103 K C 1.061 177.622 176.600 -0.066 0.000 1.024 103 K CA -0.453 55.809 56.287 -0.042 0.000 0.906 103 K CB 0.792 33.238 32.500 -0.091 0.000 1.051 103 K HN 0.389 nan 8.250 nan 0.000 0.491 104 K N 1.297 121.533 120.400 -0.272 0.000 2.074 104 K HA -0.218 4.014 4.320 -0.146 0.000 0.209 104 K C 1.101 177.617 176.600 -0.139 0.000 1.048 104 K CA 2.358 58.425 56.287 -0.367 0.000 0.926 104 K CB -0.085 31.995 32.500 -0.700 0.000 0.713 104 K HN 0.664 nan 8.250 nan 0.000 0.444 105 D N -1.729 118.600 120.400 -0.119 0.000 2.349 105 D HA 0.021 4.573 4.640 -0.146 0.000 0.224 105 D C 1.083 177.356 176.300 -0.045 0.000 1.029 105 D CA 0.903 54.863 54.000 -0.067 0.000 0.879 105 D CB 0.278 41.042 40.800 -0.060 0.000 0.906 105 D HN 0.455 nan 8.370 nan 0.000 0.528 106 G N 0.043 108.818 108.800 -0.043 0.000 2.217 106 G HA2 -0.294 3.578 3.960 -0.146 0.000 0.246 106 G HA3 -0.294 3.578 3.960 -0.146 0.000 0.246 106 G C 0.486 175.358 174.900 -0.047 0.000 0.990 106 G CA 0.387 45.468 45.100 -0.032 0.000 0.627 106 G HN 0.845 nan 8.290 nan 0.000 0.522 107 S N -0.084 115.583 115.700 -0.055 0.000 2.600 107 S HA 0.665 5.047 4.470 -0.146 0.000 0.265 107 S C -0.021 174.521 174.600 -0.096 0.000 1.325 107 S CA 0.260 58.422 58.200 -0.064 0.000 1.002 107 S CB 1.707 64.874 63.200 -0.056 0.000 0.921 107 S HN 0.547 nan 8.310 nan 0.000 0.554 108 K N 0.762 121.092 120.400 -0.117 0.000 2.316 108 K HA 0.689 4.921 4.320 -0.146 0.000 0.251 108 K C -0.678 175.798 176.600 -0.207 0.000 0.934 108 K CA -0.684 55.487 56.287 -0.193 0.000 0.802 108 K CB 1.744 34.099 32.500 -0.241 0.000 1.171 108 K HN 0.794 nan 8.250 nan 0.000 0.426 109 I N -2.419 117.986 120.570 -0.276 0.000 2.865 109 I HA 0.545 4.627 4.170 -0.146 0.000 0.302 109 I C -1.297 174.637 176.117 -0.305 0.000 1.140 109 I CA -1.170 60.006 61.300 -0.208 0.000 1.021 109 I CB 1.426 39.350 38.000 -0.127 0.000 1.233 109 I HN 0.528 nan 8.210 nan 0.000 0.427 110 W N 3.003 124.274 121.300 -0.049 0.000 2.315 110 W HA 0.605 5.177 4.660 -0.147 0.000 0.316 110 W C 0.383 176.884 176.519 -0.029 0.000 1.211 110 W CA 0.122 57.447 57.345 -0.034 0.000 1.201 110 W CB 1.771 31.217 29.460 -0.024 0.000 1.184 110 W HN 0.687 nan 8.180 nan 0.000 0.544 111 T N 0.326 115.024 114.554 0.239 0.000 2.887 111 T HA 0.647 4.910 4.350 -0.146 0.000 0.292 111 T C -0.574 174.271 174.700 0.242 0.000 1.087 111 T CA -1.361 60.841 62.100 0.170 0.000 1.009 111 T CB 1.760 70.698 68.868 0.117 0.000 1.203 111 T HN 0.222 nan 8.240 nan 0.000 0.518 112 R N 0.655 121.261 120.500 0.177 0.000 2.387 112 R HA 0.578 4.830 4.340 -0.146 0.000 0.314 112 R C -1.570 174.864 176.300 0.223 0.000 0.958 112 R CA -0.619 55.597 56.100 0.193 0.000 0.846 112 R CB 0.957 31.321 30.300 0.106 0.000 1.147 112 R HN 0.611 nan 8.270 nan 0.000 0.447 113 F N 0.671 120.654 119.950 0.054 0.000 2.480 113 F HA 0.596 5.046 4.527 -0.128 0.000 0.329 113 F C 0.117 175.962 175.800 0.074 0.000 1.091 113 F CA -0.752 57.290 58.000 0.069 0.000 0.972 113 F CB 2.076 41.125 39.000 0.082 0.000 1.150 113 F HN 0.540 nan 8.300 nan 0.000 0.467 114 A N 4.441 127.372 122.820 0.184 0.000 2.343 114 A HA 0.756 4.989 4.320 -0.146 0.000 0.308 114 A C -1.850 175.848 177.584 0.191 0.000 1.092 114 A CA -0.563 51.571 52.037 0.162 0.000 0.751 114 A CB 0.959 20.015 19.000 0.094 0.000 1.203 114 A HN 0.580 nan 8.150 nan 0.000 0.452 115 L N 1.566 122.917 121.223 0.213 0.000 2.334 115 L HA 0.745 4.998 4.340 -0.146 0.000 0.276 115 L C 0.024 177.018 176.870 0.206 0.000 1.014 115 L CA 0.246 55.230 54.840 0.239 0.000 0.815 115 L CB 2.021 44.229 42.059 0.250 0.000 1.268 115 L HN 0.651 nan 8.230 nan 0.000 0.428 116 S N 2.537 118.372 115.700 0.226 0.000 2.538 116 S HA 0.483 4.865 4.470 -0.146 0.000 0.288 116 S C -0.828 173.902 174.600 0.218 0.000 1.108 116 S CA -0.799 57.510 58.200 0.182 0.000 0.971 116 S CB 1.806 65.075 63.200 0.115 0.000 1.041 116 S HN 0.443 nan 8.310 nan 0.000 0.483 117 K N 2.410 122.902 120.400 0.154 0.000 2.258 117 K HA 0.511 4.743 4.320 -0.146 0.000 0.284 117 K C -1.293 175.275 176.600 -0.053 0.000 1.051 117 K CA -0.325 55.946 56.287 -0.026 0.000 0.923 117 K CB 0.480 32.977 32.500 -0.005 0.000 1.046 117 K HN 0.402 nan 8.250 nan 0.000 0.474 118 V N 3.605 123.464 119.914 -0.092 0.000 2.407 118 V HA 0.209 4.241 4.120 -0.146 0.000 0.291 118 V C -0.703 175.404 176.094 0.021 0.000 1.018 118 V CA -0.824 61.459 62.300 -0.027 0.000 0.842 118 V CB 1.640 33.450 31.823 -0.022 0.000 0.996 118 V HN 0.784 nan 8.190 nan 0.000 0.426 119 S N 3.951 119.654 115.700 0.005 0.000 2.438 119 S HA 0.832 5.215 4.470 -0.146 0.000 0.293 119 S C 0.069 174.695 174.600 0.043 0.000 1.141 119 S CA -0.393 57.830 58.200 0.038 0.000 1.080 119 S CB 1.438 64.637 63.200 -0.002 0.000 0.978 119 S HN 1.071 nan 8.310 nan 0.000 0.479 120 A N 2.657 125.553 122.820 0.127 0.000 2.455 120 A HA 0.725 4.957 4.320 -0.146 0.000 0.300 120 A C -0.241 177.410 177.584 0.112 0.000 1.040 120 A CA -0.920 51.151 52.037 0.057 0.000 0.697 120 A CB 0.422 19.379 19.000 -0.072 0.000 1.265 120 A HN 0.717 nan 8.150 nan 0.000 0.407 121 E N 0.779 121.006 120.200 0.046 0.000 2.328 121 E HA -0.195 4.067 4.350 -0.146 0.000 0.233 121 E C 1.096 177.721 176.600 0.042 0.000 1.219 121 E CA 2.354 58.778 56.400 0.041 0.000 0.717 121 E CB -1.580 28.149 29.700 0.049 0.000 1.210 121 E HN 2.449 nan 8.360 nan 0.000 0.381 122 G N -1.256 107.562 108.800 0.030 0.000 2.176 122 G HA2 -0.387 3.485 3.960 -0.146 0.000 0.253 122 G HA3 -0.387 3.485 3.960 -0.146 0.000 0.253 122 G C 0.209 175.107 174.900 -0.003 0.000 0.979 122 G CA 0.569 45.674 45.100 0.010 0.000 0.641 122 G HN 0.326 nan 8.290 nan 0.000 0.530 123 K N -0.318 120.092 120.400 0.016 0.000 2.259 123 K HA 0.689 4.921 4.320 -0.146 0.000 0.249 123 K C -0.487 176.066 176.600 -0.078 0.000 0.942 123 K CA -0.916 55.327 56.287 -0.074 0.000 0.816 123 K CB 3.009 35.416 32.500 -0.154 0.000 1.155 123 K HN 0.011 nan 8.250 nan 0.000 0.428 124 V N 3.439 123.226 119.914 -0.213 0.000 2.370 124 V HA 0.321 4.353 4.120 -0.146 0.000 0.283 124 V C -1.093 174.774 176.094 -0.378 0.000 1.023 124 V CA -0.635 61.535 62.300 -0.217 0.000 0.857 124 V CB 0.139 31.838 31.823 -0.206 0.000 0.985 124 V HN 0.565 nan 8.190 nan 0.000 0.443 125 Y N 3.754 123.895 120.300 -0.265 0.000 2.567 125 Y HA 0.706 5.168 4.550 -0.146 0.000 0.333 125 Y C -0.525 175.129 175.900 -0.410 0.000 1.106 125 Y CA -1.159 56.826 58.100 -0.193 0.000 1.157 125 Y CB 1.562 39.983 38.460 -0.065 0.000 1.277 125 Y HN 0.505 nan 8.280 nan 0.000 0.490 126 Y N 1.198 121.642 120.300 0.241 0.000 2.425 126 Y HA 0.552 5.012 4.550 -0.150 0.000 0.344 126 Y C -1.028 174.992 175.900 0.199 0.000 0.969 126 Y CA -1.023 57.193 58.100 0.194 0.000 1.052 126 Y CB 1.870 40.435 38.460 0.175 0.000 1.215 126 Y HN 0.401 nan 8.280 nan 0.000 0.451 127 L N 3.159 124.573 121.223 0.318 0.000 2.305 127 L HA 0.877 5.129 4.340 -0.146 0.000 0.284 127 L C -0.591 176.429 176.870 0.250 0.000 1.013 127 L CA -0.536 54.454 54.840 0.251 0.000 0.819 127 L CB 0.974 43.133 42.059 0.167 0.000 1.227 127 L HN 0.713 nan 8.230 nan 0.000 0.417 128 A N 6.415 129.378 122.820 0.239 0.000 2.274 128 A HA 0.707 4.939 4.320 -0.146 0.000 0.309 128 A C -0.969 176.648 177.584 0.055 0.000 1.226 128 A CA -0.469 51.679 52.037 0.185 0.000 0.853 128 A CB 0.287 19.443 19.000 0.260 0.000 1.146 128 A HN 0.724 nan 8.150 nan 0.000 0.518 129 L N 3.370 124.588 121.223 -0.008 0.000 2.313 129 L HA 0.597 4.850 4.340 -0.146 0.000 0.283 129 L C -0.823 175.920 176.870 -0.212 0.000 1.013 129 L CA -0.696 54.105 54.840 -0.065 0.000 0.816 129 L CB 1.744 43.802 42.059 -0.002 0.000 1.236 129 L HN 0.436 nan 8.230 nan 0.000 0.419 130 V N 3.432 123.182 119.914 -0.274 0.000 2.735 130 V HA 0.665 4.697 4.120 -0.146 0.000 0.310 130 V C -0.427 175.538 176.094 -0.215 0.000 1.061 130 V CA -0.737 61.309 62.300 -0.423 0.000 0.913 130 V CB 2.188 33.612 31.823 -0.664 0.000 1.005 130 V HN 0.886 nan 8.190 nan 0.000 0.428 131 R N 0.990 121.402 120.500 -0.147 0.000 2.774 131 R HA 0.642 4.894 4.340 -0.146 0.000 0.272 131 R C -0.904 175.364 176.300 -0.053 0.000 1.000 131 R CA -0.855 55.194 56.100 -0.085 0.000 0.906 131 R CB 1.649 31.922 30.300 -0.045 0.000 1.227 131 R HN 0.539 nan 8.270 nan 0.000 0.468 132 D N 0.000 120.374 120.400 -0.043 0.000 6.856 132 D HA 0.000 4.552 4.640 -0.146 0.000 0.175 132 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 132 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 132 D HN 0.000 nan 8.370 nan 0.000 0.683