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 1n9l_1_A DATA FIRST_RESID 17 DATA SEQUENCE GLRHTFVVAD ATLPDCPLVY ASEGFYAMTG YGPDEVLGHN CRFLQGEGTD DATA SEQUENCE PKEVQKIRDA IKKGEACSVR LLNYRKDGTP FWNLLTVTPI KTPDGRVSKF DATA SEQUENCE VGVQVDVTS 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 17 G C 0.000 174.956 174.900 0.093 0.000 0.946 17 G CA 0.000 45.138 45.100 0.063 0.000 0.502 18 L N 0.084 121.364 121.223 0.094 0.000 1.955 18 L HA 0.229 4.569 4.340 -0.000 0.000 0.213 18 L C 1.544 178.542 176.870 0.214 0.000 1.072 18 L CA 1.592 56.511 54.840 0.131 0.000 0.755 18 L CB -0.547 41.560 42.059 0.081 0.000 0.888 18 L HN 0.438 nan 8.230 nan 0.000 0.432 19 R N 0.952 121.530 120.500 0.130 0.000 2.484 19 R HA 0.204 4.544 4.340 -0.000 0.000 0.293 19 R C -0.635 175.767 176.300 0.171 0.000 1.023 19 R CA 0.567 56.721 56.100 0.089 0.000 1.037 19 R CB -0.982 29.345 30.300 0.045 0.000 0.951 19 R HN 0.793 nan 8.270 nan 0.000 0.418 20 H N -2.320 116.785 119.070 0.058 0.000 2.967 20 H HA 0.474 5.030 4.556 -0.000 0.000 0.318 20 H C -1.039 174.355 175.328 0.109 0.000 1.375 20 H CA -0.950 55.149 56.048 0.085 0.000 1.132 20 H CB 1.029 30.848 29.762 0.094 0.000 1.848 20 H HN 0.518 nan 8.280 nan 0.000 0.524 21 T N -0.969 113.723 114.554 0.230 0.000 2.930 21 T HA 0.636 4.986 4.350 -0.000 0.000 0.290 21 T C -1.219 173.728 174.700 0.412 0.000 1.052 21 T CA -0.818 61.418 62.100 0.226 0.000 1.017 21 T CB 1.986 71.007 68.868 0.255 0.000 1.137 21 T HN 0.571 nan 8.240 nan 0.000 0.511 22 F N 1.396 121.418 119.950 0.120 0.000 2.591 22 F HA 0.686 5.213 4.527 -0.000 0.000 0.309 22 F C -1.293 174.443 175.800 -0.106 0.000 1.098 22 F CA -0.745 57.304 58.000 0.081 0.000 0.937 22 F CB 1.948 41.043 39.000 0.159 0.000 1.250 22 F HN 0.789 nan 8.300 nan 0.000 0.447 23 V N 2.657 122.052 119.914 -0.865 0.000 3.114 23 V HA 0.898 5.018 4.120 -0.000 0.000 0.308 23 V C -2.005 173.605 176.094 -0.808 0.000 1.168 23 V CA -0.965 60.849 62.300 -0.810 0.000 1.015 23 V CB 1.421 32.771 31.823 -0.788 0.000 1.050 23 V HN 0.686 nan 8.190 nan 0.000 0.433 24 V N 1.876 121.543 119.914 -0.411 0.000 2.588 24 V HA 0.920 5.040 4.120 -0.000 0.000 0.304 24 V C 0.386 176.423 176.094 -0.095 0.000 1.042 24 V CA 0.099 62.276 62.300 -0.205 0.000 0.877 24 V CB 1.463 33.283 31.823 -0.005 0.000 0.996 24 V HN 1.512 nan 8.190 nan 0.000 0.425 25 A N 2.546 125.345 122.820 -0.035 0.000 2.337 25 A HA 0.718 5.037 4.320 -0.000 0.000 0.329 25 A C -0.718 176.906 177.584 0.066 0.000 1.146 25 A CA -0.510 51.537 52.037 0.017 0.000 0.800 25 A CB 1.241 20.257 19.000 0.026 0.000 1.220 25 A HN 0.794 nan 8.150 nan 0.000 0.472 26 D N 2.434 122.866 120.400 0.054 0.000 2.411 26 D HA 0.458 5.098 4.640 -0.000 0.000 0.225 26 D C 0.947 177.292 176.300 0.075 0.000 1.156 26 D CA 0.402 54.433 54.000 0.050 0.000 0.874 26 D CB 1.100 41.919 40.800 0.031 0.000 1.034 26 D HN 0.486 nan 8.370 nan 0.000 0.502 27 A N 2.848 125.723 122.820 0.092 0.000 2.239 27 A HA -0.045 4.275 4.320 -0.000 0.000 0.209 27 A C 1.818 179.439 177.584 0.061 0.000 1.171 27 A CA 1.128 53.239 52.037 0.124 0.000 0.768 27 A CB -0.516 18.548 19.000 0.107 0.000 0.790 27 A HN 0.604 nan 8.150 nan 0.000 0.478 28 T N -2.513 112.061 114.554 0.033 0.000 3.113 28 T HA 0.364 4.714 4.350 -0.000 0.000 0.256 28 T C 0.429 175.143 174.700 0.024 0.000 1.131 28 T CA 0.082 62.194 62.100 0.020 0.000 1.074 28 T CB -0.384 68.489 68.868 0.008 0.000 0.944 28 T HN 0.219 nan 8.240 nan 0.000 0.516 29 L N 2.063 123.305 121.223 0.032 0.000 2.331 29 L HA 0.394 4.734 4.340 -0.000 0.000 0.275 29 L C -1.054 175.836 176.870 0.033 0.000 1.022 29 L CA -2.749 52.106 54.840 0.026 0.000 0.812 29 L CB 2.029 44.100 42.059 0.020 0.000 1.257 29 L HN -0.159 nan 8.230 nan 0.000 0.435 30 P HA -0.209 nan 4.420 nan 0.000 0.216 30 P C 0.421 177.736 177.300 0.025 0.000 1.153 30 P CA 1.371 64.487 63.100 0.026 0.000 0.858 30 P CB 0.329 32.040 31.700 0.019 0.000 0.789 31 D N -1.805 118.609 120.400 0.023 0.000 2.395 31 D HA 0.095 4.734 4.640 -0.000 0.000 0.226 31 D C -0.419 175.892 176.300 0.018 0.000 1.146 31 D CA -0.451 53.560 54.000 0.019 0.000 0.830 31 D CB -1.078 39.738 40.800 0.027 0.000 0.958 31 D HN -0.001 nan 8.370 nan 0.000 0.501 32 C N 1.780 121.098 119.300 0.029 0.000 3.563 32 C HA -0.148 4.312 4.460 -0.000 0.000 0.284 32 C C -1.999 173.005 174.990 0.023 0.000 1.356 32 C CA -0.575 58.466 59.018 0.038 0.000 2.166 32 C CB -2.231 25.515 27.740 0.009 0.000 1.399 32 C HN 0.376 nan 8.230 nan 0.000 0.583 33 P HA 0.321 nan 4.420 nan 0.000 0.274 33 P C 0.050 177.361 177.300 0.019 0.000 1.231 33 P CA -0.013 63.103 63.100 0.027 0.000 0.790 33 P CB 0.681 32.383 31.700 0.002 0.000 0.951 34 L N 2.185 123.425 121.223 0.028 0.000 2.416 34 L HA 0.037 4.377 4.340 -0.000 0.000 0.272 34 L C 1.732 178.613 176.870 0.018 0.000 1.161 34 L CA -0.051 54.787 54.840 -0.004 0.000 0.845 34 L CB 0.781 42.839 42.059 -0.002 0.000 1.119 34 L HN 0.290 nan 8.230 nan 0.000 0.464 35 V N 0.947 120.879 119.914 0.030 0.000 3.612 35 V HA 0.252 4.372 4.120 -0.000 0.000 0.268 35 V C -0.262 175.933 176.094 0.168 0.000 1.365 35 V CA -0.131 62.216 62.300 0.078 0.000 1.044 35 V CB -0.044 31.821 31.823 0.070 0.000 0.820 35 V HN 0.668 nan 8.190 nan 0.000 0.444 36 Y N 0.245 120.528 120.300 -0.029 0.000 2.521 36 Y HA 0.777 5.327 4.550 -0.000 0.000 0.332 36 Y C -1.003 174.818 175.900 -0.133 0.000 1.121 36 Y CA -0.550 57.545 58.100 -0.009 0.000 1.037 36 Y CB 1.555 40.031 38.460 0.026 0.000 1.330 36 Y HN 0.289 nan 8.280 nan 0.000 0.452 37 A N 3.325 125.499 122.820 -1.077 0.000 2.455 37 A HA 0.667 4.987 4.320 -0.000 0.000 0.300 37 A C -0.738 176.177 177.584 -1.116 0.000 1.040 37 A CA -0.270 51.114 52.037 -1.088 0.000 0.697 37 A CB 1.013 19.337 19.000 -1.127 0.000 1.265 37 A HN 1.224 nan 8.150 nan 0.000 0.407 38 S N 0.700 116.052 115.700 -0.580 0.000 2.589 38 S HA 0.133 4.603 4.470 -0.000 0.000 0.265 38 S C 0.978 175.518 174.600 -0.100 0.000 1.342 38 S CA 0.657 58.754 58.200 -0.171 0.000 1.005 38 S CB 0.786 64.047 63.200 0.101 0.000 0.909 38 S HN 0.928 nan 8.310 nan 0.000 0.555 39 E N 1.934 122.176 120.200 0.070 0.000 2.097 39 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 39 E C 2.009 178.674 176.600 0.108 0.000 1.000 39 E CA 1.458 57.948 56.400 0.151 0.000 0.804 39 E CB -1.111 28.662 29.700 0.122 0.000 0.740 39 E HN 0.906 nan 8.360 nan 0.000 0.454 40 G N 0.279 109.109 108.800 0.050 0.000 2.422 40 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.218 40 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.218 40 G C 1.354 176.265 174.900 0.020 0.000 1.146 40 G CA 0.703 45.815 45.100 0.019 0.000 0.769 40 G HN 0.405 nan 8.290 nan 0.000 0.547 41 F N 0.651 120.526 119.950 -0.125 0.000 2.095 41 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 41 F C 2.537 178.294 175.800 -0.071 0.000 1.104 41 F CA 1.527 59.437 58.000 -0.151 0.000 1.232 41 F CB -0.290 38.525 39.000 -0.309 0.000 0.987 41 F HN 0.251 nan 8.300 nan 0.000 0.475 42 Y N -0.170 120.213 120.300 0.138 0.000 2.145 42 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 42 Y C 2.657 178.524 175.900 -0.055 0.000 1.145 42 Y CA 0.837 58.974 58.100 0.062 0.000 1.148 42 Y CB -0.930 37.601 38.460 0.119 0.000 0.981 42 Y HN 0.164 nan 8.280 nan 0.000 0.507 43 A N 0.016 122.900 122.820 0.108 0.000 1.933 43 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 43 A C 2.265 179.796 177.584 -0.088 0.000 1.175 43 A CA 1.777 53.820 52.037 0.010 0.000 0.628 43 A CB -0.733 18.275 19.000 0.014 0.000 0.814 43 A HN 0.576 nan 8.150 nan 0.000 0.444 44 M N 0.122 119.629 119.600 -0.155 0.000 2.123 44 M HA -0.126 4.353 4.480 -0.000 0.000 0.263 44 M C 2.290 178.386 176.300 -0.339 0.000 1.069 44 M CA 2.303 57.443 55.300 -0.267 0.000 1.133 44 M CB -0.328 32.085 32.600 -0.313 0.000 1.356 44 M HN 0.548 nan 8.290 nan 0.000 0.415 45 T N -2.817 111.535 114.554 -0.336 0.000 2.995 45 T HA 0.170 4.519 4.350 -0.000 0.000 0.269 45 T C 1.542 176.148 174.700 -0.157 0.000 1.091 45 T CA 1.146 63.131 62.100 -0.191 0.000 1.128 45 T CB -0.429 68.367 68.868 -0.120 0.000 0.891 45 T HN 0.754 nan 8.240 nan 0.000 0.492 46 G N 0.054 108.762 108.800 -0.154 0.000 2.176 46 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.253 46 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.253 46 G C -0.078 174.690 174.900 -0.221 0.000 0.979 46 G CA 0.161 45.138 45.100 -0.206 0.000 0.641 46 G HN 0.657 nan 8.290 nan 0.000 0.530 47 Y N 0.613 120.932 120.300 0.031 0.000 2.354 47 Y HA 0.564 5.114 4.550 -0.000 0.000 0.322 47 Y C 1.223 177.181 175.900 0.097 0.000 1.253 47 Y CA 0.128 58.265 58.100 0.061 0.000 1.272 47 Y CB 1.468 39.985 38.460 0.096 0.000 1.255 47 Y HN 0.267 nan 8.280 nan 0.000 0.500 48 G N 1.138 110.023 108.800 0.142 0.000 2.471 48 G HA2 0.365 4.324 3.960 -0.000 0.000 0.332 48 G HA3 0.365 4.324 3.960 -0.000 0.000 0.332 48 G C -2.108 172.636 174.900 -0.260 0.000 1.176 48 G CA -1.697 43.308 45.100 -0.159 0.000 0.949 48 G HN 0.371 nan 8.290 nan 0.000 0.488 49 P HA -0.121 nan 4.420 nan 0.000 0.215 49 P C 0.971 178.230 177.300 -0.067 0.000 1.157 49 P CA 1.372 64.275 63.100 -0.329 0.000 0.868 49 P CB 0.034 31.506 31.700 -0.379 0.000 0.788 50 D N -0.597 119.749 120.400 -0.090 0.000 2.389 50 D HA -0.139 4.501 4.640 -0.000 0.000 0.250 50 D C 1.293 177.594 176.300 0.001 0.000 1.136 50 D CA 0.564 54.546 54.000 -0.029 0.000 0.945 50 D CB -0.230 40.548 40.800 -0.037 0.000 0.890 50 D HN 0.353 nan 8.370 nan 0.000 0.525 51 E N -0.779 119.429 120.200 0.015 0.000 2.502 51 E HA -0.011 4.339 4.350 -0.000 0.000 0.206 51 E C 1.737 178.337 176.600 -0.001 0.000 0.821 51 E CA 0.205 56.616 56.400 0.018 0.000 1.354 51 E CB 1.002 30.728 29.700 0.043 0.000 1.336 51 E HN 0.169 nan 8.360 nan 0.000 0.675 52 V N -0.817 119.124 119.914 0.044 0.000 3.645 52 V HA 0.371 4.491 4.120 -0.000 0.000 0.275 52 V C 0.654 176.868 176.094 0.199 0.000 1.356 52 V CA -0.314 62.004 62.300 0.031 0.000 1.051 52 V CB -0.022 31.801 31.823 -0.001 0.000 0.828 52 V HN -0.035 nan 8.190 nan 0.000 0.441 53 L N 2.560 123.876 121.223 0.154 0.000 2.453 53 L HA 0.550 4.890 4.340 -0.000 0.000 0.272 53 L C 1.528 178.373 176.870 -0.042 0.000 1.182 53 L CA 1.222 56.115 54.840 0.090 0.000 0.858 53 L CB 0.488 42.598 42.059 0.085 0.000 1.120 53 L HN 0.550 nan 8.230 nan 0.000 0.474 54 G N 1.215 109.974 108.800 -0.070 0.000 2.176 54 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.253 54 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.253 54 G C 0.119 174.824 174.900 -0.326 0.000 0.979 54 G CA -0.465 44.513 45.100 -0.203 0.000 0.641 54 G HN 0.655 nan 8.290 nan 0.000 0.530 55 H N -0.040 119.069 119.070 0.066 0.000 2.679 55 H HA 0.413 4.969 4.556 -0.000 0.000 0.367 55 H C -0.014 175.405 175.328 0.152 0.000 1.162 55 H CA -0.759 55.350 56.048 0.102 0.000 1.181 55 H CB 1.397 31.213 29.762 0.090 0.000 1.693 55 H HN 0.211 nan 8.280 nan 0.000 0.538 56 N N 0.840 119.699 118.700 0.266 0.000 2.508 56 N HA -0.067 4.673 4.740 -0.000 0.000 0.264 56 N C 0.834 176.405 175.510 0.101 0.000 1.216 56 N CA -0.030 53.095 53.050 0.125 0.000 0.943 56 N CB 0.960 39.486 38.487 0.065 0.000 1.113 56 N HN 0.514 nan 8.380 nan 0.000 0.447 57 C N 3.558 122.787 119.300 -0.118 0.000 2.485 57 C HA 0.024 4.484 4.460 -0.000 0.000 0.283 57 C C 2.289 176.904 174.990 -0.625 0.000 1.478 57 C CA -0.029 58.694 59.018 -0.493 0.000 1.741 57 C CB -1.681 25.861 27.740 -0.331 0.000 1.675 57 C HN 0.785 nan 8.230 nan 0.000 0.573 58 R N 0.513 120.834 120.500 -0.298 0.000 2.285 58 R HA -0.112 4.227 4.340 -0.000 0.000 0.213 58 R C 1.650 177.845 176.300 -0.176 0.000 1.068 58 R CA 1.680 57.661 56.100 -0.198 0.000 1.004 58 R CB -1.035 29.218 30.300 -0.078 0.000 0.873 58 R HN 0.634 nan 8.270 nan 0.000 0.467 59 F N -0.399 119.523 119.950 -0.046 0.000 2.546 59 F HA 0.142 4.669 4.527 -0.000 0.000 0.298 59 F C 1.374 177.162 175.800 -0.019 0.000 1.120 59 F CA 0.262 58.216 58.000 -0.077 0.000 1.456 59 F CB -0.197 38.690 39.000 -0.188 0.000 1.088 59 F HN -0.101 nan 8.300 nan 0.000 0.572 60 L N -0.035 120.998 121.223 -0.316 0.000 2.492 60 L HA 0.070 4.410 4.340 -0.000 0.000 0.223 60 L C 1.075 177.970 176.870 0.042 0.000 1.132 60 L CA 0.285 55.100 54.840 -0.042 0.000 0.850 60 L CB -0.472 41.500 42.059 -0.144 0.000 0.966 60 L HN 0.255 nan 8.230 nan 0.000 0.454 61 Q N -0.881 118.915 119.800 -0.007 0.000 2.318 61 Q HA 0.499 4.838 4.340 -0.000 0.000 0.222 61 Q C 0.256 176.305 176.000 0.082 0.000 1.003 61 Q CA 0.217 56.041 55.803 0.037 0.000 0.936 61 Q CB 1.404 30.125 28.738 -0.028 0.000 1.204 61 Q HN 0.178 nan 8.270 nan 0.000 0.524 62 G N -0.698 108.166 108.800 0.105 0.000 2.664 62 G HA2 0.046 4.005 3.960 -0.000 0.000 0.303 62 G HA3 0.046 4.005 3.960 -0.000 0.000 0.303 62 G C -0.185 174.681 174.900 -0.058 0.000 1.243 62 G CA -0.427 44.581 45.100 -0.153 0.000 0.826 62 G HN 0.656 nan 8.290 nan 0.000 0.498 63 E N -0.683 119.414 120.200 -0.172 0.000 2.049 63 E HA -0.124 4.226 4.350 -0.000 0.000 0.198 63 E C 2.231 178.858 176.600 0.044 0.000 1.007 63 E CA 1.651 58.021 56.400 -0.050 0.000 0.809 63 E CB -0.494 29.163 29.700 -0.072 0.000 0.749 63 E HN 0.487 nan 8.360 nan 0.000 0.450 64 G N -0.002 108.881 108.800 0.138 0.000 2.920 64 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.208 64 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.208 64 G C 0.296 175.222 174.900 0.045 0.000 1.159 64 G CA 0.115 45.270 45.100 0.091 0.000 0.784 64 G HN 0.116 nan 8.290 nan 0.000 0.535 65 T N 1.591 116.175 114.554 0.049 0.000 2.817 65 T HA 0.108 4.458 4.350 -0.000 0.000 0.295 65 T C -0.114 174.595 174.700 0.015 0.000 0.958 65 T CA -0.143 61.955 62.100 -0.002 0.000 1.157 65 T CB 1.326 70.193 68.868 -0.003 0.000 0.898 65 T HN 0.106 nan 8.240 nan 0.000 0.536 66 D N 5.176 125.594 120.400 0.029 0.000 2.349 66 D HA 0.054 4.694 4.640 -0.000 0.000 0.266 66 D C -0.857 175.452 176.300 0.015 0.000 1.293 66 D CA -2.168 51.854 54.000 0.037 0.000 0.926 66 D CB 1.089 41.925 40.800 0.060 0.000 1.090 66 D HN 0.209 nan 8.370 nan 0.000 0.502 67 P HA -0.181 nan 4.420 nan 0.000 0.221 67 P C 1.201 178.501 177.300 -0.001 0.000 1.145 67 P CA 0.868 63.968 63.100 -0.000 0.000 0.795 67 P CB 0.390 32.090 31.700 -0.000 0.000 0.775 68 K N 0.229 120.632 120.400 0.005 0.000 2.103 68 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 68 K C 2.065 178.666 176.600 0.001 0.000 1.052 68 K CA 0.997 57.286 56.287 0.003 0.000 0.945 68 K CB -0.031 32.474 32.500 0.008 0.000 0.722 68 K HN -0.069 nan 8.250 nan 0.000 0.443 69 E N 0.437 120.641 120.200 0.006 0.000 2.107 69 E HA -0.113 4.236 4.350 -0.000 0.000 0.191 69 E C 2.096 178.688 176.600 -0.013 0.000 0.982 69 E CA 0.793 57.195 56.400 0.003 0.000 0.809 69 E CB -0.059 29.651 29.700 0.018 0.000 0.756 69 E HN 0.117 nan 8.360 nan 0.000 0.459 70 V N 1.472 121.375 119.914 -0.019 0.000 2.343 70 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 70 V C 2.547 178.619 176.094 -0.037 0.000 1.051 70 V CA 1.888 64.167 62.300 -0.035 0.000 1.036 70 V CB -0.485 31.317 31.823 -0.034 0.000 0.654 70 V HN 0.195 nan 8.190 nan 0.000 0.451 71 Q N 0.557 120.341 119.800 -0.025 0.000 2.170 71 Q HA -0.217 4.123 4.340 -0.000 0.000 0.203 71 Q C 2.165 178.149 176.000 -0.027 0.000 0.976 71 Q CA 1.916 57.704 55.803 -0.024 0.000 0.858 71 Q CB -0.427 28.302 28.738 -0.015 0.000 0.907 71 Q HN 0.623 nan 8.270 nan 0.000 0.433 72 K N -0.398 119.988 120.400 -0.023 0.000 2.057 72 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 72 K C 1.901 178.479 176.600 -0.036 0.000 1.049 72 K CA 1.506 57.780 56.287 -0.021 0.000 0.931 72 K CB -0.188 32.304 32.500 -0.013 0.000 0.714 72 K HN 0.302 nan 8.250 nan 0.000 0.440 73 I N 0.448 120.987 120.570 -0.051 0.000 2.252 73 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 73 I C 2.679 178.730 176.117 -0.110 0.000 1.102 73 I CA 1.051 62.300 61.300 -0.085 0.000 1.385 73 I CB -0.310 37.631 38.000 -0.099 0.000 1.064 73 I HN 0.217 nan 8.210 nan 0.000 0.414 74 R N 1.218 121.666 120.500 -0.086 0.000 2.091 74 R HA -0.208 4.131 4.340 -0.000 0.000 0.238 74 R C 1.831 178.091 176.300 -0.066 0.000 1.136 74 R CA 2.115 58.165 56.100 -0.084 0.000 0.959 74 R CB -0.193 30.073 30.300 -0.057 0.000 0.856 74 R HN 0.263 nan 8.270 nan 0.000 0.437 75 D N 0.398 120.772 120.400 -0.043 0.000 2.097 75 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 75 D C 1.820 178.111 176.300 -0.016 0.000 0.989 75 D CA 1.689 55.676 54.000 -0.022 0.000 0.827 75 D CB -0.434 40.358 40.800 -0.013 0.000 0.966 75 D HN 0.416 nan 8.370 nan 0.000 0.456 76 A N 0.789 123.593 122.820 -0.026 0.000 1.883 76 A HA -0.179 4.140 4.320 -0.000 0.000 0.217 76 A C 2.408 179.998 177.584 0.010 0.000 1.186 76 A CA 1.123 53.159 52.037 -0.002 0.000 0.624 76 A CB -0.816 18.176 19.000 -0.013 0.000 0.822 76 A HN 0.215 nan 8.150 nan 0.000 0.444 77 I N -0.518 119.985 120.570 -0.111 0.000 2.179 77 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 77 I C 2.177 178.323 176.117 0.049 0.000 1.088 77 I CA 1.383 62.566 61.300 -0.194 0.000 1.357 77 I CB -0.265 37.493 38.000 -0.404 0.000 1.051 77 I HN 0.179 nan 8.210 nan 0.000 0.409 78 K N 1.039 121.446 120.400 0.011 0.000 2.209 78 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 78 K C 1.738 178.377 176.600 0.064 0.000 1.048 78 K CA 1.196 57.507 56.287 0.040 0.000 0.940 78 K CB -0.293 32.215 32.500 0.013 0.000 0.729 78 K HN 0.394 nan 8.250 nan 0.000 0.451 79 K N -0.344 120.097 120.400 0.069 0.000 2.404 79 K HA 0.064 4.384 4.320 -0.000 0.000 0.194 79 K C 0.423 177.084 176.600 0.102 0.000 1.023 79 K CA 0.424 56.752 56.287 0.068 0.000 1.094 79 K CB 0.427 32.956 32.500 0.048 0.000 0.841 79 K HN 0.259 nan 8.250 nan 0.000 0.523 80 G N 2.605 111.519 108.800 0.190 0.000 2.295 80 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.287 80 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.287 80 G C -0.560 174.442 174.900 0.171 0.000 1.055 80 G CA 0.393 45.630 45.100 0.228 0.000 0.922 80 G HN 0.382 nan 8.290 nan 0.000 0.503 81 E N -0.718 119.609 120.200 0.211 0.000 2.359 81 E HA 0.732 5.082 4.350 -0.000 0.000 0.266 81 E C 0.532 177.242 176.600 0.183 0.000 0.920 81 E CA -0.543 55.943 56.400 0.143 0.000 0.788 81 E CB 1.713 31.463 29.700 0.083 0.000 1.279 81 E HN 0.617 nan 8.360 nan 0.000 0.438 82 A N 0.599 123.495 122.820 0.126 0.000 2.313 82 A HA 0.595 4.915 4.320 -0.000 0.000 0.261 82 A C -0.143 177.485 177.584 0.072 0.000 1.090 82 A CA -0.221 51.886 52.037 0.117 0.000 0.807 82 A CB -0.004 19.046 19.000 0.083 0.000 1.055 82 A HN 0.796 nan 8.150 nan 0.000 0.492 83 C N -0.979 118.354 119.300 0.054 0.000 3.302 83 C HA 0.781 5.241 4.460 -0.000 0.000 0.347 83 C C -0.629 174.374 174.990 0.021 0.000 1.218 83 C CA -0.362 58.671 59.018 0.026 0.000 1.234 83 C CB 0.737 28.480 27.740 0.005 0.000 1.551 83 C HN 1.327 nan 8.230 nan 0.000 0.501 84 S N 1.134 116.844 115.700 0.017 0.000 2.557 84 S HA 0.901 5.371 4.470 -0.000 0.000 0.291 84 S C -0.591 174.018 174.600 0.015 0.000 1.116 84 S CA 0.027 58.239 58.200 0.019 0.000 0.992 84 S CB 1.224 64.438 63.200 0.023 0.000 1.028 84 S HN 2.298 nan 8.310 nan 0.000 0.484 85 V N 2.458 122.383 119.914 0.018 0.000 3.147 85 V HA 0.718 4.838 4.120 -0.000 0.000 0.306 85 V C -0.793 175.325 176.094 0.040 0.000 1.209 85 V CA -1.308 61.005 62.300 0.021 0.000 1.023 85 V CB 1.868 33.696 31.823 0.009 0.000 1.059 85 V HN 0.916 nan 8.190 nan 0.000 0.435 86 R N 1.951 122.484 120.500 0.055 0.000 2.295 86 R HA 0.816 5.155 4.340 -0.000 0.000 0.324 86 R C -1.714 174.669 176.300 0.138 0.000 0.968 86 R CA -0.562 55.599 56.100 0.102 0.000 0.837 86 R CB 1.106 31.456 30.300 0.085 0.000 1.133 86 R HN 0.903 nan 8.270 nan 0.000 0.450 87 L N 4.412 125.706 121.223 0.119 0.000 2.388 87 L HA 0.438 4.778 4.340 -0.000 0.000 0.264 87 L C -1.012 175.754 176.870 -0.173 0.000 0.998 87 L CA -1.441 53.414 54.840 0.025 0.000 0.817 87 L CB 2.147 44.170 42.059 -0.060 0.000 1.338 87 L HN 0.530 nan 8.230 nan 0.000 0.414 88 L N 2.862 123.835 121.223 -0.417 0.000 2.290 88 L HA 0.391 4.731 4.340 -0.000 0.000 0.284 88 L C -0.518 175.864 176.870 -0.814 0.000 1.078 88 L CA 0.542 54.769 54.840 -1.022 0.000 0.815 88 L CB 0.421 41.800 42.059 -1.134 0.000 1.162 88 L HN 0.564 nan 8.230 nan 0.000 0.435 89 N N 2.940 120.939 118.700 -1.168 0.000 2.577 89 N HA 0.547 5.287 4.740 -0.000 0.000 0.285 89 N C -1.834 172.994 175.510 -1.136 0.000 1.309 89 N CA -0.689 51.775 53.050 -0.977 0.000 0.798 89 N CB 1.680 39.526 38.487 -1.067 0.000 1.463 89 N HN 0.405 nan 8.380 nan 0.000 0.518 90 Y N 0.111 120.255 120.300 -0.260 0.000 2.477 90 Y HA 0.415 4.965 4.550 -0.000 0.000 0.347 90 Y C 0.154 176.252 175.900 0.329 0.000 0.981 90 Y CA -0.919 57.211 58.100 0.050 0.000 1.033 90 Y CB 1.244 39.710 38.460 0.009 0.000 1.245 90 Y HN 0.187 nan 8.280 nan 0.000 0.455 91 R N 0.967 121.734 120.500 0.444 0.000 2.649 91 R HA 0.170 4.510 4.340 -0.000 0.000 0.270 91 R C 1.376 177.724 176.300 0.081 0.000 1.105 91 R CA -0.684 55.549 56.100 0.222 0.000 1.193 91 R CB 0.658 30.979 30.300 0.035 0.000 1.120 91 R HN 0.737 nan 8.270 nan 0.000 0.561 92 K N 1.108 121.313 120.400 -0.324 0.000 2.152 92 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 92 K C 0.944 177.427 176.600 -0.194 0.000 1.048 92 K CA 2.120 58.058 56.287 -0.582 0.000 0.933 92 K CB -0.058 31.777 32.500 -1.109 0.000 0.721 92 K HN 0.612 nan 8.250 nan 0.000 0.447 93 D N -1.305 119.018 120.400 -0.127 0.000 2.363 93 D HA -0.000 4.639 4.640 -0.000 0.000 0.226 93 D C 1.108 177.411 176.300 0.006 0.000 1.020 93 D CA 0.929 54.895 54.000 -0.058 0.000 0.892 93 D CB 0.146 40.913 40.800 -0.055 0.000 0.900 93 D HN 0.427 nan 8.370 nan 0.000 0.531 94 G N 0.091 108.927 108.800 0.060 0.000 2.195 94 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.246 94 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.246 94 G C 0.488 175.523 174.900 0.226 0.000 0.984 94 G CA 0.413 45.580 45.100 0.112 0.000 0.633 94 G HN 0.774 nan 8.290 nan 0.000 0.525 95 T N 0.995 115.652 114.554 0.172 0.000 2.884 95 T HA 0.590 4.940 4.350 -0.000 0.000 0.298 95 T C -1.831 172.969 174.700 0.167 0.000 0.998 95 T CA -0.879 61.315 62.100 0.155 0.000 1.124 95 T CB 2.463 71.378 68.868 0.079 0.000 0.931 95 T HN 0.297 nan 8.240 nan 0.000 0.531 96 P HA 0.528 nan 4.420 nan 0.000 0.279 96 P C -1.016 176.191 177.300 -0.155 0.000 1.252 96 P CA -0.582 62.281 63.100 -0.395 0.000 0.811 96 P CB 0.588 31.956 31.700 -0.553 0.000 1.035 97 F N -2.391 117.234 119.950 -0.541 0.000 2.688 97 F HA 0.555 5.082 4.527 -0.000 0.000 0.308 97 F C -2.071 173.424 175.800 -0.508 0.000 1.117 97 F CA -1.397 56.386 58.000 -0.361 0.000 0.976 97 F CB 0.508 39.406 39.000 -0.169 0.000 1.291 97 F HN 0.154 nan 8.300 nan 0.000 0.439 98 W N 2.608 123.896 121.300 -0.020 0.000 2.322 98 W HA 0.498 5.158 4.660 0.000 0.000 0.307 98 W C -0.116 176.417 176.519 0.023 0.000 1.220 98 W CA -0.064 57.227 57.345 -0.091 0.000 1.210 98 W CB 1.185 30.623 29.460 -0.037 0.000 1.223 98 W HN 0.616 nan 8.180 nan 0.000 0.511 99 N N 3.700 122.459 118.700 0.099 0.000 2.407 99 N HA 0.267 5.007 4.740 -0.000 0.000 0.277 99 N C -1.864 173.728 175.510 0.136 0.000 0.995 99 N CA -0.740 52.395 53.050 0.143 0.000 0.903 99 N CB 1.111 39.616 38.487 0.030 0.000 1.218 99 N HN 0.387 nan 8.380 nan 0.000 0.487 100 L N 4.595 125.908 121.223 0.149 0.000 2.282 100 L HA 0.530 4.870 4.340 -0.000 0.000 0.287 100 L C -1.324 175.604 176.870 0.097 0.000 1.075 100 L CA -0.584 54.321 54.840 0.108 0.000 0.839 100 L CB 0.156 42.272 42.059 0.096 0.000 1.219 100 L HN 0.550 nan 8.230 nan 0.000 0.434 101 L N 4.869 126.134 121.223 0.071 0.000 2.309 101 L HA 0.723 5.063 4.340 -0.000 0.000 0.282 101 L C -0.431 176.465 176.870 0.042 0.000 1.036 101 L CA 0.371 55.246 54.840 0.059 0.000 0.806 101 L CB 1.907 43.985 42.059 0.032 0.000 1.220 101 L HN 0.658 nan 8.230 nan 0.000 0.429 102 T N 4.378 118.961 114.554 0.049 0.000 2.840 102 T HA 0.555 4.905 4.350 -0.000 0.000 0.287 102 T C -0.907 173.824 174.700 0.051 0.000 0.991 102 T CA -0.377 61.751 62.100 0.046 0.000 0.964 102 T CB 1.424 70.322 68.868 0.051 0.000 0.954 102 T HN 0.352 nan 8.240 nan 0.000 0.438 103 V N 3.696 123.636 119.914 0.044 0.000 2.435 103 V HA 0.631 4.751 4.120 -0.000 0.000 0.290 103 V C 0.093 176.281 176.094 0.156 0.000 1.030 103 V CA -0.527 61.816 62.300 0.070 0.000 0.881 103 V CB 1.915 33.723 31.823 -0.026 0.000 0.983 103 V HN 0.973 nan 8.190 nan 0.000 0.445 104 T N 7.188 121.875 114.554 0.222 0.000 2.841 104 T HA 0.462 4.812 4.350 -0.000 0.000 0.285 104 T C -2.847 171.964 174.700 0.185 0.000 0.991 104 T CA -1.147 61.071 62.100 0.196 0.000 0.966 104 T CB 2.230 71.170 68.868 0.120 0.000 0.962 104 T HN 0.479 nan 8.240 nan 0.000 0.438 105 P HA 0.406 nan 4.420 nan 0.000 0.285 105 P C -1.010 176.129 177.300 -0.269 0.000 1.259 105 P CA -0.584 62.232 63.100 -0.473 0.000 0.794 105 P CB 0.868 32.306 31.700 -0.437 0.000 0.940 106 I N 3.305 123.689 120.570 -0.311 0.000 2.362 106 I HA 0.364 4.533 4.170 -0.000 0.000 0.289 106 I C 0.735 176.749 176.117 -0.172 0.000 0.994 106 I CA -0.758 60.448 61.300 -0.158 0.000 1.158 106 I CB 1.288 39.234 38.000 -0.089 0.000 1.315 106 I HN 0.264 nan 8.210 nan 0.000 0.451 107 K N 3.649 123.978 120.400 -0.118 0.000 2.166 107 K HA 0.635 4.955 4.320 -0.000 0.000 0.245 107 K C 0.238 176.800 176.600 -0.063 0.000 0.967 107 K CA -0.721 55.508 56.287 -0.098 0.000 0.863 107 K CB 1.892 34.343 32.500 -0.082 0.000 1.107 107 K HN 0.657 nan 8.250 nan 0.000 0.436 108 T N -2.088 112.434 114.554 -0.053 0.000 2.881 108 T HA 0.203 4.553 4.350 -0.000 0.000 0.278 108 T C -1.613 173.069 174.700 -0.030 0.000 0.982 108 T CA -1.665 60.413 62.100 -0.037 0.000 0.989 108 T CB 0.817 69.666 68.868 -0.031 0.000 1.058 108 T HN 0.325 nan 8.240 nan 0.000 0.529 109 P HA -0.130 nan 4.420 nan 0.000 0.218 109 P C 0.800 178.089 177.300 -0.017 0.000 1.146 109 P CA 1.263 64.352 63.100 -0.019 0.000 0.813 109 P CB -0.182 31.509 31.700 -0.015 0.000 0.778 110 D N -1.229 119.160 120.400 -0.018 0.000 2.363 110 D HA 0.040 4.679 4.640 -0.000 0.000 0.226 110 D C 1.525 177.815 176.300 -0.018 0.000 1.020 110 D CA 0.758 54.748 54.000 -0.015 0.000 0.892 110 D CB -0.961 39.831 40.800 -0.014 0.000 0.900 110 D HN 0.302 nan 8.370 nan 0.000 0.531 111 G N 0.061 108.847 108.800 -0.023 0.000 2.225 111 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.254 111 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.254 111 G C 0.396 175.276 174.900 -0.033 0.000 0.988 111 G CA 0.013 45.098 45.100 -0.025 0.000 0.625 111 G HN 0.486 nan 8.290 nan 0.000 0.527 112 R N 0.055 120.534 120.500 -0.034 0.000 2.539 112 R HA 0.480 4.820 4.340 -0.000 0.000 0.275 112 R C 0.306 176.564 176.300 -0.069 0.000 1.077 112 R CA -0.419 55.657 56.100 -0.040 0.000 1.097 112 R CB 1.351 31.635 30.300 -0.028 0.000 1.018 112 R HN 0.073 nan 8.270 nan 0.000 0.483 113 V N 2.241 122.100 119.914 -0.091 0.000 2.470 113 V HA -0.042 4.078 4.120 -0.000 0.000 0.276 113 V C 1.182 177.191 176.094 -0.142 0.000 1.040 113 V CA 0.538 62.734 62.300 -0.174 0.000 1.008 113 V CB 1.245 32.916 31.823 -0.255 0.000 0.990 113 V HN 0.921 nan 8.190 nan 0.000 0.477 114 S N 4.394 120.005 115.700 -0.148 0.000 2.460 114 S HA 0.212 4.682 4.470 -0.000 0.000 0.226 114 S C 0.744 175.289 174.600 -0.092 0.000 1.057 114 S CA 0.405 58.550 58.200 -0.091 0.000 0.948 114 S CB 0.192 63.352 63.200 -0.066 0.000 0.822 114 S HN 0.650 nan 8.310 nan 0.000 0.512 115 K N -0.109 120.199 120.400 -0.154 0.000 2.509 115 K HA 0.461 4.781 4.320 -0.000 0.000 0.266 115 K C -1.917 174.545 176.600 -0.229 0.000 0.987 115 K CA -0.468 55.758 56.287 -0.101 0.000 0.868 115 K CB 1.108 33.586 32.500 -0.038 0.000 1.421 115 K HN 0.200 nan 8.250 nan 0.000 0.444 116 F N 0.710 120.643 119.950 -0.029 0.000 2.507 116 F HA 0.341 4.868 4.527 -0.001 0.000 0.325 116 F C -0.067 175.689 175.800 -0.074 0.000 1.116 116 F CA -0.874 57.103 58.000 -0.039 0.000 0.930 116 F CB 1.845 40.817 39.000 -0.046 0.000 1.146 116 F HN 0.167 nan 8.300 nan 0.000 0.447 117 V N 0.985 120.986 119.914 0.145 0.000 2.547 117 V HA 1.018 5.138 4.120 -0.000 0.000 0.299 117 V C -0.226 175.860 176.094 -0.014 0.000 1.040 117 V CA -0.631 61.663 62.300 -0.010 0.000 0.913 117 V CB 1.199 33.107 31.823 0.141 0.000 0.992 117 V HN 0.884 nan 8.190 nan 0.000 0.449 118 G N 2.501 111.177 108.800 -0.207 0.000 2.590 118 G HA2 0.623 4.583 3.960 -0.000 0.000 0.310 118 G HA3 0.623 4.583 3.960 -0.000 0.000 0.310 118 G C -1.363 173.528 174.900 -0.016 0.000 1.347 118 G CA -0.689 44.355 45.100 -0.093 0.000 0.963 118 G HN 0.950 nan 8.290 nan 0.000 0.494 119 V N 2.248 122.234 119.914 0.120 0.000 2.409 119 V HA 0.420 4.540 4.120 -0.000 0.000 0.291 119 V C -0.402 175.794 176.094 0.169 0.000 1.020 119 V CA -0.660 61.770 62.300 0.218 0.000 0.848 119 V CB 1.308 33.238 31.823 0.178 0.000 0.990 119 V HN 0.790 nan 8.190 nan 0.000 0.430 120 Q N 3.236 123.171 119.800 0.225 0.000 2.312 120 Q HA 0.761 5.101 4.340 -0.000 0.000 0.263 120 Q C -1.076 175.063 176.000 0.232 0.000 0.995 120 Q CA -0.451 55.481 55.803 0.215 0.000 0.853 120 Q CB 2.712 31.605 28.738 0.259 0.000 1.300 120 Q HN 0.562 nan 8.270 nan 0.000 0.448 121 V N 1.735 121.769 119.914 0.199 0.000 2.525 121 V HA 0.215 4.335 4.120 -0.000 0.000 0.299 121 V C -1.045 175.165 176.094 0.194 0.000 1.034 121 V CA -0.911 61.501 62.300 0.187 0.000 0.863 121 V CB 2.002 33.914 31.823 0.149 0.000 0.999 121 V HN 0.728 nan 8.190 nan 0.000 0.423 122 D N 3.945 124.451 120.400 0.178 0.000 2.344 122 D HA 0.139 4.778 4.640 -0.000 0.000 0.253 122 D C 0.747 177.156 176.300 0.181 0.000 1.255 122 D CA -0.042 54.089 54.000 0.218 0.000 0.894 122 D CB 1.643 42.505 40.800 0.105 0.000 1.067 122 D HN 0.462 nan 8.370 nan 0.000 0.492 123 V N 1.542 121.584 119.914 0.213 0.000 3.342 123 V HA 0.112 4.232 4.120 -0.000 0.000 0.322 123 V C 1.565 177.760 176.094 0.169 0.000 1.370 123 V CA -0.156 62.238 62.300 0.156 0.000 1.170 123 V CB -0.379 31.517 31.823 0.121 0.000 1.101 123 V HN 0.358 nan 8.190 nan 0.000 0.442 124 T N 0.668 115.368 114.554 0.243 0.000 2.849 124 T HA -0.060 4.290 4.350 -0.000 0.000 0.270 124 T C 0.903 175.685 174.700 0.137 0.000 1.066 124 T CA 1.397 63.659 62.100 0.269 0.000 1.130 124 T CB -0.336 68.703 68.868 0.286 0.000 0.864 124 T HN 0.801 nan 8.240 nan 0.000 0.481 125 S N 0.000 115.760 115.700 0.100 0.000 2.498 125 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 125 S CA 0.000 58.236 58.200 0.059 0.000 1.107 125 S CB 0.000 63.221 63.200 0.035 0.000 0.593 125 S HN 0.000 nan 8.310 nan 0.000 0.517