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 2zdo_1_A DATA FIRST_RESID 0 DATA SEQUENCE TMKFMAEARL TLTKGTAKDI IERFYTRHGI ETLEGFDGMF VTQTLEQEDF DATA SEQUENCE DEVKILTVWK SKQAFTDWLK SDVFKAAHKH VRSKNEDESS PIINNKVITY DATA SEQUENCE DIGYSYMK 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.698 174.700 -0.004 0.000 1.109 0 T CA 0.000 62.094 62.100 -0.009 0.000 1.349 0 T CB 0.000 68.878 68.868 0.016 0.000 0.612 1 M N 1.682 121.281 119.600 -0.002 0.000 3.299 1 M HA -0.213 4.266 4.480 -0.001 0.000 0.169 1 M C 0.379 176.711 176.300 0.053 0.000 1.347 1 M CA 0.912 56.213 55.300 0.003 0.000 0.856 1 M CB -1.037 31.528 32.600 -0.059 0.000 1.266 1 M HN 0.244 nan 8.290 nan 0.000 0.639 2 K N -0.076 120.404 120.400 0.134 0.000 2.391 2 K HA 0.336 4.656 4.320 -0.001 0.000 0.197 2 K C -0.131 176.634 176.600 0.274 0.000 1.087 2 K CA 0.398 56.785 56.287 0.166 0.000 1.012 2 K CB 0.893 33.487 32.500 0.157 0.000 0.925 2 K HN 0.397 nan 8.250 nan 0.000 0.547 3 F N 1.322 121.356 119.950 0.141 0.000 2.569 3 F HA 0.464 4.991 4.527 -0.000 0.000 0.312 3 F C -1.419 174.518 175.800 0.229 0.000 1.109 3 F CA -1.027 57.077 58.000 0.172 0.000 0.919 3 F CB 1.766 40.871 39.000 0.177 0.000 1.211 3 F HN -0.283 nan 8.300 nan 0.000 0.446 4 M N 5.503 124.842 119.600 -0.435 0.000 2.393 4 M HA 0.817 5.296 4.480 -0.001 0.000 0.316 4 M C -1.731 174.257 176.300 -0.520 0.000 1.087 4 M CA -0.528 54.630 55.300 -0.235 0.000 0.937 4 M CB 1.698 34.215 32.600 -0.138 0.000 1.668 4 M HN 0.785 nan 8.290 nan 0.000 0.438 5 A N 3.814 126.495 122.820 -0.232 0.000 2.342 5 A HA 0.639 4.959 4.320 -0.001 0.000 0.323 5 A C -1.270 176.327 177.584 0.021 0.000 1.125 5 A CA -0.586 51.253 52.037 -0.330 0.000 0.785 5 A CB 1.270 19.642 19.000 -1.048 0.000 1.221 5 A HN 0.858 nan 8.150 nan 0.000 0.463 6 E N 1.918 122.175 120.200 0.094 0.000 2.210 6 E HA 0.639 4.988 4.350 -0.001 0.000 0.266 6 E C -0.814 175.894 176.600 0.179 0.000 0.883 6 E CA -0.781 55.719 56.400 0.166 0.000 0.761 6 E CB 1.728 31.569 29.700 0.236 0.000 1.156 6 E HN 0.793 nan 8.360 nan 0.000 0.412 7 A N 5.235 128.179 122.820 0.207 0.000 2.258 7 A HA 0.400 4.720 4.320 -0.001 0.000 0.316 7 A C -0.373 177.300 177.584 0.149 0.000 1.279 7 A CA -0.658 51.505 52.037 0.210 0.000 0.876 7 A CB 0.597 19.774 19.000 0.294 0.000 1.170 7 A HN 0.682 nan 8.150 nan 0.000 0.520 8 R N 3.606 124.178 120.500 0.120 0.000 2.229 8 R HA 0.556 4.895 4.340 -0.001 0.000 0.332 8 R C -1.396 174.955 176.300 0.085 0.000 0.989 8 R CA -0.365 55.788 56.100 0.089 0.000 0.842 8 R CB 0.407 30.750 30.300 0.072 0.000 1.119 8 R HN 0.732 nan 8.270 nan 0.000 0.456 9 L N 4.137 125.412 121.223 0.086 0.000 2.296 9 L HA 0.378 4.717 4.340 -0.001 0.000 0.286 9 L C -0.133 176.774 176.870 0.060 0.000 1.023 9 L CA -0.782 54.109 54.840 0.085 0.000 0.812 9 L CB 2.024 44.157 42.059 0.122 0.000 1.223 9 L HN 0.616 nan 8.230 nan 0.000 0.421 10 T N 4.932 119.500 114.554 0.023 0.000 2.771 10 T HA 0.603 4.953 4.350 -0.001 0.000 0.291 10 T C -0.030 174.676 174.700 0.010 0.000 0.954 10 T CA -0.264 61.828 62.100 -0.013 0.000 1.045 10 T CB 0.756 69.537 68.868 -0.144 0.000 0.917 10 T HN 0.289 nan 8.240 nan 0.000 0.484 11 L N 2.028 123.304 121.223 0.087 0.000 2.341 11 L HA 0.469 4.809 4.340 -0.001 0.000 0.267 11 L C 0.588 177.588 176.870 0.217 0.000 1.009 11 L CA -1.257 53.657 54.840 0.123 0.000 0.819 11 L CB 1.743 43.877 42.059 0.124 0.000 1.323 11 L HN 0.490 nan 8.230 nan 0.000 0.425 12 T N 1.337 116.008 114.554 0.195 0.000 2.866 12 T HA -0.047 4.302 4.350 -0.001 0.000 0.293 12 T C 0.246 175.041 174.700 0.158 0.000 1.005 12 T CA 0.137 62.364 62.100 0.212 0.000 1.162 12 T CB 0.032 68.981 68.868 0.136 0.000 0.968 12 T HN 0.338 nan 8.240 nan 0.000 0.530 13 K N 2.423 122.900 120.400 0.128 0.000 2.504 13 K HA 0.191 4.510 4.320 -0.001 0.000 0.278 13 K C 1.354 177.984 176.600 0.050 0.000 1.025 13 K CA 1.373 57.695 56.287 0.058 0.000 1.093 13 K CB -0.549 31.936 32.500 -0.024 0.000 0.873 13 K HN 0.854 nan 8.250 nan 0.000 0.483 14 G N 2.263 111.093 108.800 0.050 0.000 2.175 14 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.244 14 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.244 14 G C 0.620 175.552 174.900 0.054 0.000 0.982 14 G CA 0.693 45.818 45.100 0.043 0.000 0.641 14 G HN 0.857 nan 8.290 nan 0.000 0.527 15 T N -2.691 111.905 114.554 0.070 0.000 3.054 15 T HA 0.643 4.992 4.350 -0.001 0.000 0.255 15 T C 2.283 177.036 174.700 0.088 0.000 1.035 15 T CA 1.327 63.472 62.100 0.075 0.000 0.941 15 T CB 0.480 69.397 68.868 0.080 0.000 1.026 15 T HN 1.296 nan 8.240 nan 0.000 0.533 16 A N 2.408 125.282 122.820 0.090 0.000 1.908 16 A HA -0.049 4.271 4.320 -0.001 0.000 0.218 16 A C 2.329 179.979 177.584 0.110 0.000 1.181 16 A CA 1.565 53.663 52.037 0.102 0.000 0.627 16 A CB -0.568 18.485 19.000 0.088 0.000 0.818 16 A HN 0.387 nan 8.150 nan 0.000 0.445 17 K N 0.606 121.059 120.400 0.090 0.000 2.032 17 K HA -0.131 4.189 4.320 -0.001 0.000 0.209 17 K C 1.604 178.266 176.600 0.102 0.000 1.048 17 K CA 1.728 58.069 56.287 0.091 0.000 0.927 17 K CB -0.504 32.034 32.500 0.063 0.000 0.712 17 K HN 0.536 nan 8.250 nan 0.000 0.441 18 D N 0.243 120.694 120.400 0.085 0.000 2.104 18 D HA -0.173 4.467 4.640 -0.001 0.000 0.194 18 D C 1.880 178.248 176.300 0.112 0.000 0.994 18 D CA 0.990 55.038 54.000 0.080 0.000 0.830 18 D CB -0.137 40.700 40.800 0.061 0.000 0.959 18 D HN 0.083 nan 8.370 nan 0.000 0.452 19 I N 0.901 121.557 120.570 0.143 0.000 2.202 19 I HA -0.178 3.991 4.170 -0.001 0.000 0.242 19 I C 2.604 178.926 176.117 0.342 0.000 1.091 19 I CA 0.681 62.104 61.300 0.205 0.000 1.368 19 I CB -0.682 37.450 38.000 0.220 0.000 1.058 19 I HN 0.006 nan 8.210 nan 0.000 0.410 20 I N 0.821 121.582 120.570 0.318 0.000 2.226 20 I HA -0.290 3.880 4.170 -0.001 0.000 0.245 20 I C 2.356 178.753 176.117 0.468 0.000 1.100 20 I CA 1.310 62.844 61.300 0.389 0.000 1.374 20 I CB -0.337 37.797 38.000 0.224 0.000 1.057 20 I HN 0.252 nan 8.210 nan 0.000 0.413 21 E N 0.498 120.894 120.200 0.326 0.000 2.209 21 E HA -0.243 4.107 4.350 -0.001 0.000 0.196 21 E C 2.233 179.006 176.600 0.289 0.000 0.993 21 E CA 0.881 57.458 56.400 0.295 0.000 0.819 21 E CB -0.090 29.660 29.700 0.084 0.000 0.745 21 E HN 0.444 nan 8.360 nan 0.000 0.477 22 R N -0.221 120.386 120.500 0.178 0.000 2.120 22 R HA -0.119 4.221 4.340 -0.001 0.000 0.234 22 R C 1.711 177.976 176.300 -0.059 0.000 1.123 22 R CA 1.051 57.148 56.100 -0.005 0.000 0.975 22 R CB -0.226 29.973 30.300 -0.170 0.000 0.866 22 R HN 0.190 nan 8.270 nan 0.000 0.446 23 F N -1.164 118.874 119.950 0.146 0.000 2.748 23 F HA -0.043 4.483 4.527 -0.000 0.000 0.299 23 F C 1.354 177.146 175.800 -0.014 0.000 1.154 23 F CA 0.472 58.508 58.000 0.060 0.000 1.446 23 F CB -0.167 38.841 39.000 0.014 0.000 1.112 23 F HN -0.024 nan 8.300 nan 0.000 0.584 24 Y N 0.008 120.378 120.300 0.116 0.000 2.403 24 Y HA -0.099 4.450 4.550 -0.001 0.000 0.291 24 Y C 1.196 177.079 175.900 -0.028 0.000 1.143 24 Y CA 0.689 58.814 58.100 0.041 0.000 1.257 24 Y CB -0.758 37.719 38.460 0.028 0.000 0.984 24 Y HN -0.257 nan 8.280 nan 0.000 0.550 25 T N 2.807 117.391 114.554 0.049 0.000 2.733 25 T HA 0.272 4.621 4.350 -0.001 0.000 0.294 25 T C 0.153 174.647 174.700 -0.343 0.000 0.956 25 T CA -0.831 61.187 62.100 -0.137 0.000 0.987 25 T CB 0.575 69.345 68.868 -0.164 0.000 0.920 25 T HN -0.118 nan 8.240 nan 0.000 0.470 26 R N 1.924 122.243 120.500 -0.301 0.000 2.582 26 R HA 0.237 4.576 4.340 -0.001 0.000 0.271 26 R C 0.679 176.666 176.300 -0.520 0.000 1.078 26 R CA -0.281 55.642 56.100 -0.295 0.000 1.127 26 R CB 0.266 30.481 30.300 -0.141 0.000 1.038 26 R HN 0.694 nan 8.270 nan 0.000 0.500 27 H N -0.260 118.792 119.070 -0.030 0.000 2.767 27 H HA 0.208 4.763 4.556 -0.001 0.000 0.260 27 H C 0.812 176.153 175.328 0.022 0.000 1.172 27 H CA 0.529 56.568 56.048 -0.016 0.000 1.048 27 H CB 1.189 30.924 29.762 -0.045 0.000 1.697 27 H HN 0.901 nan 8.280 nan 0.000 0.606 28 G N 1.207 110.050 108.800 0.072 0.000 2.211 28 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.201 28 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.201 28 G C 1.130 176.065 174.900 0.058 0.000 0.997 28 G CA 0.200 45.345 45.100 0.075 0.000 0.652 28 G HN 0.406 nan 8.290 nan 0.000 0.500 29 I N 1.648 122.212 120.570 -0.010 0.000 2.315 29 I HA -0.176 3.993 4.170 -0.001 0.000 0.251 29 I C 2.729 178.603 176.117 -0.406 0.000 1.125 29 I CA 2.404 63.533 61.300 -0.285 0.000 1.392 29 I CB 0.043 37.608 38.000 -0.726 0.000 1.065 29 I HN 0.475 nan 8.210 nan 0.000 0.424 30 E N 0.363 120.420 120.200 -0.239 0.000 2.409 30 E HA -0.226 4.124 4.350 -0.001 0.000 0.198 30 E C 1.656 178.293 176.600 0.061 0.000 1.024 30 E CA 1.613 58.004 56.400 -0.016 0.000 0.861 30 E CB -0.886 28.823 29.700 0.015 0.000 0.788 30 E HN 0.632 nan 8.360 nan 0.000 0.521 31 T N -1.128 113.454 114.554 0.046 0.000 3.148 31 T HA 0.148 4.498 4.350 -0.001 0.000 0.253 31 T C 0.614 175.382 174.700 0.113 0.000 1.134 31 T CA -0.307 61.839 62.100 0.076 0.000 1.051 31 T CB -0.099 68.813 68.868 0.072 0.000 0.959 31 T HN -0.073 nan 8.240 nan 0.000 0.525 32 L N 2.524 123.836 121.223 0.148 0.000 2.265 32 L HA 0.407 4.747 4.340 -0.001 0.000 0.288 32 L C 1.571 178.572 176.870 0.219 0.000 1.058 32 L CA -0.388 54.580 54.840 0.213 0.000 0.809 32 L CB 1.224 43.475 42.059 0.319 0.000 1.179 32 L HN 0.109 nan 8.230 nan 0.000 0.429 33 E N 2.829 123.134 120.200 0.175 0.000 2.118 33 E HA -0.190 4.160 4.350 -0.001 0.000 0.195 33 E C 1.558 178.258 176.600 0.167 0.000 0.992 33 E CA 1.508 57.992 56.400 0.139 0.000 0.804 33 E CB 0.280 30.044 29.700 0.106 0.000 0.741 33 E HN 0.872 nan 8.360 nan 0.000 0.458 34 G N 0.072 109.022 108.800 0.251 0.000 2.744 34 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.211 34 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.211 34 G C 0.399 175.547 174.900 0.414 0.000 1.143 34 G CA -0.334 44.959 45.100 0.320 0.000 0.788 34 G HN 0.204 nan 8.290 nan 0.000 0.534 35 F N 1.355 121.369 119.950 0.106 0.000 2.420 35 F HA 0.401 4.928 4.527 -0.001 0.000 0.352 35 F C 0.423 176.053 175.800 -0.283 0.000 1.108 35 F CA -1.281 56.511 58.000 -0.346 0.000 1.162 35 F CB 1.407 40.108 39.000 -0.499 0.000 1.118 35 F HN -0.095 nan 8.300 nan 0.000 0.510 36 D N 3.169 122.913 120.400 -1.094 0.000 2.422 36 D HA 0.300 4.939 4.640 -0.001 0.000 0.218 36 D C 0.703 176.345 176.300 -1.098 0.000 1.047 36 D CA 0.830 54.347 54.000 -0.806 0.000 0.885 36 D CB 0.878 41.408 40.800 -0.450 0.000 1.035 36 D HN 0.698 nan 8.370 nan 0.000 0.502 37 G N 0.452 108.197 108.800 -1.758 0.000 2.316 37 G HA2 0.467 4.426 3.960 -0.001 0.000 0.296 37 G HA3 0.467 4.426 3.960 -0.001 0.000 0.296 37 G C -1.616 172.811 174.900 -0.789 0.000 1.399 37 G CA -0.557 43.841 45.100 -1.171 0.000 0.833 37 G HN 0.023 nan 8.290 nan 0.000 0.565 38 M N -1.164 118.128 119.600 -0.513 0.000 2.520 38 M HA 0.870 5.349 4.480 -0.001 0.000 0.283 38 M C -2.069 173.878 176.300 -0.587 0.000 1.237 38 M CA -0.879 54.240 55.300 -0.301 0.000 0.885 38 M CB 2.433 35.031 32.600 -0.003 0.000 1.727 38 M HN 0.381 nan 8.290 nan 0.000 0.468 39 F N 0.565 120.439 119.950 -0.126 0.000 2.565 39 F HA 0.778 5.305 4.527 -0.000 0.000 0.313 39 F C -0.745 174.951 175.800 -0.173 0.000 1.091 39 F CA -0.893 57.022 58.000 -0.141 0.000 0.915 39 F CB 2.600 41.520 39.000 -0.133 0.000 1.208 39 F HN 0.373 nan 8.300 nan 0.000 0.453 40 V N 1.628 121.526 119.914 -0.027 0.000 2.407 40 V HA 0.613 4.732 4.120 -0.001 0.000 0.291 40 V C -0.382 175.670 176.094 -0.069 0.000 1.018 40 V CA -0.692 61.503 62.300 -0.175 0.000 0.842 40 V CB 1.669 33.244 31.823 -0.414 0.000 0.996 40 V HN 0.865 nan 8.190 nan 0.000 0.426 41 T N 1.623 116.144 114.554 -0.055 0.000 2.924 41 T HA 0.709 5.058 4.350 -0.001 0.000 0.291 41 T C -0.782 173.912 174.700 -0.010 0.000 1.045 41 T CA -0.758 61.329 62.100 -0.022 0.000 1.015 41 T CB 2.292 71.141 68.868 -0.032 0.000 1.103 41 T HN 0.607 nan 8.240 nan 0.000 0.496 42 Q N 1.208 121.012 119.800 0.006 0.000 2.333 42 Q HA 0.421 4.760 4.340 -0.001 0.000 0.268 42 Q C -0.933 175.077 176.000 0.016 0.000 1.007 42 Q CA -0.605 55.211 55.803 0.022 0.000 0.810 42 Q CB 1.351 30.110 28.738 0.036 0.000 1.264 42 Q HN 0.822 nan 8.270 nan 0.000 0.452 43 T N 4.445 119.012 114.554 0.022 0.000 2.888 43 T HA 0.199 4.549 4.350 -0.001 0.000 0.301 43 T C 0.269 174.982 174.700 0.021 0.000 1.001 43 T CA -0.042 62.069 62.100 0.018 0.000 1.147 43 T CB 0.136 69.020 68.868 0.027 0.000 0.931 43 T HN 0.471 nan 8.240 nan 0.000 0.541 44 L N 3.165 124.395 121.223 0.012 0.000 2.395 44 L HA 0.305 4.645 4.340 -0.001 0.000 0.269 44 L C 1.075 177.953 176.870 0.014 0.000 1.133 44 L CA -0.358 54.489 54.840 0.012 0.000 0.812 44 L CB 0.267 42.329 42.059 0.005 0.000 1.125 44 L HN 0.822 nan 8.230 nan 0.000 0.452 45 E N -0.180 120.029 120.200 0.014 0.000 2.957 45 E HA -0.166 4.184 4.350 -0.001 0.000 0.287 45 E C -0.651 175.959 176.600 0.018 0.000 0.976 45 E CA 0.071 56.478 56.400 0.012 0.000 0.907 45 E CB -0.764 28.941 29.700 0.009 0.000 1.456 45 E HN 0.524 nan 8.360 nan 0.000 0.421 46 Q N 0.465 120.281 119.800 0.026 0.000 2.286 46 Q HA 0.122 4.462 4.340 -0.001 0.000 0.257 46 Q C 1.127 177.137 176.000 0.016 0.000 0.941 46 Q CA 0.308 56.133 55.803 0.038 0.000 0.912 46 Q CB 1.058 29.834 28.738 0.064 0.000 1.192 46 Q HN 0.188 nan 8.270 nan 0.000 0.410 47 E N 1.440 121.642 120.200 0.002 0.000 2.079 47 E HA -0.054 4.295 4.350 -0.001 0.000 0.191 47 E C 0.308 176.840 176.600 -0.113 0.000 0.961 47 E CA 0.813 57.189 56.400 -0.040 0.000 0.823 47 E CB 0.409 30.088 29.700 -0.034 0.000 0.789 47 E HN 0.505 nan 8.360 nan 0.000 0.459 48 D N -0.965 119.321 120.400 -0.191 0.000 2.355 48 D HA 0.138 4.777 4.640 -0.001 0.000 0.206 48 D C -0.137 175.625 176.300 -0.897 0.000 1.010 48 D CA 0.382 54.055 54.000 -0.546 0.000 0.875 48 D CB 0.479 40.866 40.800 -0.689 0.000 0.966 48 D HN -0.018 nan 8.370 nan 0.000 0.512 49 F N 0.349 120.313 119.950 0.023 0.000 2.626 49 F HA 0.300 4.826 4.527 -0.001 0.000 0.311 49 F C 0.003 175.821 175.800 0.029 0.000 1.088 49 F CA -1.275 56.741 58.000 0.027 0.000 0.949 49 F CB 1.294 40.312 39.000 0.030 0.000 1.322 49 F HN -0.432 nan 8.300 nan 0.000 0.461 50 D N 0.980 121.516 120.400 0.227 0.000 2.304 50 D HA 0.240 4.880 4.640 -0.001 0.000 0.247 50 D C -0.712 175.675 176.300 0.145 0.000 1.089 50 D CA -0.058 54.029 54.000 0.145 0.000 0.910 50 D CB 1.404 42.273 40.800 0.116 0.000 1.199 50 D HN 0.570 nan 8.370 nan 0.000 0.426 51 E N 1.006 121.269 120.200 0.104 0.000 2.218 51 E HA 0.450 4.799 4.350 -0.001 0.000 0.263 51 E C -1.631 175.008 176.600 0.064 0.000 0.879 51 E CA -0.693 55.757 56.400 0.084 0.000 0.762 51 E CB 1.307 31.052 29.700 0.075 0.000 1.166 51 E HN 0.052 nan 8.360 nan 0.000 0.415 52 V N 4.832 124.784 119.914 0.064 0.000 2.495 52 V HA 0.412 4.531 4.120 -0.001 0.000 0.298 52 V C -0.439 175.673 176.094 0.030 0.000 1.031 52 V CA -0.733 61.593 62.300 0.044 0.000 0.871 52 V CB 1.826 33.687 31.823 0.064 0.000 0.988 52 V HN 0.630 nan 8.190 nan 0.000 0.432 53 K N 4.865 125.264 120.400 -0.002 0.000 2.259 53 K HA 0.700 5.019 4.320 -0.001 0.000 0.252 53 K C -1.238 175.334 176.600 -0.046 0.000 0.936 53 K CA -0.610 55.681 56.287 0.006 0.000 0.810 53 K CB 2.470 34.978 32.500 0.013 0.000 1.143 53 K HN 0.507 nan 8.250 nan 0.000 0.427 54 I N 4.349 124.913 120.570 -0.009 0.000 2.354 54 I HA 0.261 4.431 4.170 -0.001 0.000 0.286 54 I C -0.624 175.535 176.117 0.069 0.000 1.007 54 I CA -0.590 60.685 61.300 -0.041 0.000 1.167 54 I CB 0.722 38.733 38.000 0.017 0.000 1.320 54 I HN 0.281 nan 8.210 nan 0.000 0.458 55 L N 6.421 127.683 121.223 0.064 0.000 2.282 55 L HA 0.601 4.941 4.340 -0.001 0.000 0.288 55 L C 0.155 177.086 176.870 0.101 0.000 1.033 55 L CA -0.477 54.419 54.840 0.092 0.000 0.807 55 L CB 1.592 43.698 42.059 0.079 0.000 1.209 55 L HN 0.597 nan 8.230 nan 0.000 0.423 56 T N -0.022 114.596 114.554 0.107 0.000 2.863 56 T HA 0.718 5.067 4.350 -0.001 0.000 0.285 56 T C -0.530 174.110 174.700 -0.099 0.000 1.009 56 T CA -0.745 61.370 62.100 0.025 0.000 0.989 56 T CB 2.156 71.149 68.868 0.208 0.000 1.004 56 T HN 0.170 nan 8.240 nan 0.000 0.455 57 V N 2.810 122.460 119.914 -0.440 0.000 2.495 57 V HA 0.680 4.799 4.120 -0.001 0.000 0.298 57 V C -1.181 174.589 176.094 -0.540 0.000 1.031 57 V CA -0.793 61.316 62.300 -0.317 0.000 0.871 57 V CB 1.211 32.884 31.823 -0.250 0.000 0.988 57 V HN 0.983 nan 8.190 nan 0.000 0.432 58 W N 2.572 123.914 121.300 0.070 0.000 3.031 58 W HA 0.558 5.217 4.660 -0.001 0.000 0.337 58 W C 0.964 177.557 176.519 0.122 0.000 1.187 58 W CA -0.894 56.536 57.345 0.143 0.000 1.166 58 W CB 1.788 31.448 29.460 0.332 0.000 1.437 58 W HN 0.360 nan 8.180 nan 0.000 0.551 59 K N 0.748 121.351 120.400 0.339 0.000 2.362 59 K HA 0.010 4.329 4.320 -0.001 0.000 0.200 59 K C 0.371 177.096 176.600 0.209 0.000 1.046 59 K CA 1.056 57.470 56.287 0.211 0.000 0.952 59 K CB 0.086 32.678 32.500 0.153 0.000 0.753 59 K HN 0.411 nan 8.250 nan 0.000 0.466 60 S N -1.449 114.396 115.700 0.241 0.000 2.578 60 S HA 0.180 4.649 4.470 -0.001 0.000 0.272 60 S C 0.158 174.632 174.600 -0.209 0.000 1.145 60 S CA -1.087 57.156 58.200 0.071 0.000 0.835 60 S CB 1.812 65.026 63.200 0.023 0.000 1.104 60 S HN 0.058 nan 8.310 nan 0.000 0.458 61 K N 0.754 120.793 120.400 -0.602 0.000 2.063 61 K HA -0.206 4.113 4.320 -0.001 0.000 0.208 61 K C 2.014 178.253 176.600 -0.601 0.000 1.048 61 K CA 2.000 57.513 56.287 -1.290 0.000 0.928 61 K CB -0.390 31.556 32.500 -0.924 0.000 0.713 61 K HN 0.703 nan 8.250 nan 0.000 0.442 62 Q N -0.079 119.532 119.800 -0.315 0.000 2.096 62 Q HA -0.185 4.155 4.340 -0.001 0.000 0.204 62 Q C 1.900 177.797 176.000 -0.172 0.000 0.982 62 Q CA 1.781 57.467 55.803 -0.196 0.000 0.850 62 Q CB -0.227 28.446 28.738 -0.108 0.000 0.901 62 Q HN 0.474 nan 8.270 nan 0.000 0.422 63 A N 0.178 122.933 122.820 -0.108 0.000 1.892 63 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 63 A C 1.858 179.251 177.584 -0.318 0.000 1.188 63 A CA 1.595 53.624 52.037 -0.014 0.000 0.631 63 A CB -1.032 18.135 19.000 0.279 0.000 0.822 63 A HN 0.648 nan 8.150 nan 0.000 0.447 64 F N 1.967 121.388 119.950 -0.881 0.000 2.113 64 F HA -0.150 4.377 4.527 -0.000 0.000 0.297 64 F C 2.656 178.196 175.800 -0.434 0.000 1.103 64 F CA 2.429 59.692 58.000 -1.228 0.000 1.248 64 F CB -0.857 37.483 39.000 -1.100 0.000 0.999 64 F HN 0.318 nan 8.300 nan 0.000 0.475 65 T N -2.405 111.799 114.554 -0.583 0.000 2.867 65 T HA -0.151 4.199 4.350 -0.001 0.000 0.268 65 T C 1.610 176.061 174.700 -0.415 0.000 1.057 65 T CA 1.392 63.151 62.100 -0.567 0.000 1.136 65 T CB -0.671 68.004 68.868 -0.322 0.000 0.874 65 T HN 0.203 nan 8.240 nan 0.000 0.466 66 D N 0.350 120.589 120.400 -0.269 0.000 2.117 66 D HA -0.052 4.588 4.640 -0.001 0.000 0.197 66 D C 1.422 177.662 176.300 -0.101 0.000 0.987 66 D CA 0.860 54.770 54.000 -0.150 0.000 0.829 66 D CB -0.567 40.200 40.800 -0.056 0.000 0.961 66 D HN 0.619 nan 8.370 nan 0.000 0.460 67 W N 1.140 122.280 121.300 -0.266 0.000 2.358 67 W HA -0.163 4.496 4.660 -0.001 0.000 0.303 67 W C 1.791 178.178 176.519 -0.220 0.000 1.208 67 W CA 0.697 57.975 57.345 -0.111 0.000 1.274 67 W CB -0.450 29.037 29.460 0.045 0.000 1.138 67 W HN -0.104 nan 8.180 nan 0.000 0.515 68 L N 1.691 122.521 121.223 -0.655 0.000 2.081 68 L HA -0.230 4.110 4.340 -0.001 0.000 0.212 68 L C 2.397 178.636 176.870 -1.051 0.000 1.080 68 L CA 2.542 56.657 54.840 -1.209 0.000 0.754 68 L CB -1.290 40.167 42.059 -1.003 0.000 0.893 68 L HN 0.277 nan 8.230 nan 0.000 0.433 69 K N -1.431 118.619 120.400 -0.584 0.000 2.372 69 K HA 0.175 4.495 4.320 -0.001 0.000 0.200 69 K C 0.690 177.142 176.600 -0.246 0.000 1.022 69 K CA 0.139 56.191 56.287 -0.392 0.000 1.125 69 K CB 0.007 32.338 32.500 -0.281 0.000 0.855 69 K HN 0.263 nan 8.250 nan 0.000 0.524 70 S N 0.323 115.886 115.700 -0.229 0.000 2.632 70 S HA 0.100 4.569 4.470 -0.001 0.000 0.267 70 S C 0.294 174.876 174.600 -0.029 0.000 1.276 70 S CA -0.371 57.783 58.200 -0.076 0.000 0.998 70 S CB 1.343 64.559 63.200 0.025 0.000 0.953 70 S HN 0.072 nan 8.310 nan 0.000 0.547 71 D N 0.348 120.756 120.400 0.013 0.000 2.178 71 D HA -0.074 4.565 4.640 -0.001 0.000 0.202 71 D C 1.954 178.285 176.300 0.051 0.000 0.974 71 D CA 1.478 55.492 54.000 0.024 0.000 0.841 71 D CB -0.483 40.330 40.800 0.023 0.000 0.953 71 D HN 0.513 nan 8.370 nan 0.000 0.478 72 V N -1.151 118.823 119.914 0.101 0.000 2.515 72 V HA -0.153 3.967 4.120 -0.001 0.000 0.250 72 V C 2.116 178.297 176.094 0.145 0.000 1.058 72 V CA 1.007 63.399 62.300 0.155 0.000 1.064 72 V CB -1.108 30.863 31.823 0.247 0.000 0.675 72 V HN 0.074 nan 8.190 nan 0.000 0.461 73 F N 1.746 121.604 119.950 -0.153 0.000 2.095 73 F HA -0.109 4.418 4.527 -0.001 0.000 0.298 73 F C 2.470 178.214 175.800 -0.093 0.000 1.104 73 F CA 2.346 60.130 58.000 -0.360 0.000 1.232 73 F CB -0.198 38.248 39.000 -0.923 0.000 0.987 73 F HN 0.028 nan 8.300 nan 0.000 0.475 74 K N 0.138 120.595 120.400 0.094 0.000 2.057 74 K HA -0.159 4.161 4.320 -0.001 0.000 0.207 74 K C 2.299 178.827 176.600 -0.119 0.000 1.049 74 K CA 1.183 57.476 56.287 0.011 0.000 0.931 74 K CB -0.566 31.940 32.500 0.010 0.000 0.714 74 K HN 0.371 nan 8.250 nan 0.000 0.440 75 A N 1.547 124.306 122.820 -0.103 0.000 1.902 75 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 75 A C 2.369 179.740 177.584 -0.355 0.000 1.181 75 A CA 1.913 53.863 52.037 -0.145 0.000 0.623 75 A CB -0.656 18.330 19.000 -0.023 0.000 0.818 75 A HN 0.346 nan 8.150 nan 0.000 0.443 76 A N -1.140 121.425 122.820 -0.425 0.000 1.930 76 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 76 A C 1.758 178.801 177.584 -0.901 0.000 1.175 76 A CA 1.736 53.271 52.037 -0.836 0.000 0.627 76 A CB -0.629 18.023 19.000 -0.579 0.000 0.815 76 A HN 0.688 nan 8.150 nan 0.000 0.443 77 H N -1.705 117.052 119.070 -0.521 0.000 2.594 77 H HA 0.224 4.779 4.556 -0.001 0.000 0.279 77 H C 1.602 176.745 175.328 -0.309 0.000 1.042 77 H CA 0.292 56.085 56.048 -0.425 0.000 1.177 77 H CB 0.386 29.810 29.762 -0.564 0.000 1.524 77 H HN 0.445 nan 8.280 nan 0.000 0.537 78 K N 0.554 120.772 120.400 -0.303 0.000 2.044 78 K HA -0.162 4.157 4.320 -0.001 0.000 0.210 78 K C 0.311 176.641 176.600 -0.450 0.000 1.049 78 K CA 1.342 57.382 56.287 -0.412 0.000 0.927 78 K CB 0.120 32.257 32.500 -0.607 0.000 0.713 78 K HN 0.487 nan 8.250 nan 0.000 0.443 79 H N -0.345 118.663 119.070 -0.103 0.000 2.503 79 H HA 0.187 4.742 4.556 -0.001 0.000 0.296 79 H C -0.822 174.468 175.328 -0.065 0.000 1.097 79 H CA -0.254 55.751 56.048 -0.072 0.000 1.055 79 H CB 0.249 29.969 29.762 -0.071 0.000 1.580 79 H HN -0.111 nan 8.280 nan 0.000 0.546 80 V N 2.850 122.765 119.914 0.001 0.000 2.383 80 V HA 0.304 4.424 4.120 -0.001 0.000 0.275 80 V C 0.344 176.461 176.094 0.038 0.000 1.036 80 V CA -0.587 61.723 62.300 0.017 0.000 0.889 80 V CB 1.485 33.324 31.823 0.026 0.000 0.985 80 V HN 0.246 nan 8.190 nan 0.000 0.459 81 R N 2.689 123.215 120.500 0.044 0.000 2.686 81 R HA 0.633 4.973 4.340 -0.001 0.000 0.286 81 R C -0.521 175.807 176.300 0.046 0.000 0.969 81 R CA -0.558 55.567 56.100 0.042 0.000 0.898 81 R CB 2.232 32.554 30.300 0.038 0.000 1.183 81 R HN 0.646 nan 8.270 nan 0.000 0.456 82 S N 0.925 116.651 115.700 0.043 0.000 2.693 82 S HA 0.245 4.714 4.470 -0.001 0.000 0.276 82 S C 1.273 175.892 174.600 0.032 0.000 1.192 82 S CA -0.724 57.500 58.200 0.041 0.000 0.994 82 S CB 1.835 65.058 63.200 0.038 0.000 1.012 82 S HN 0.513 nan 8.310 nan 0.000 0.550 83 K N 1.659 122.077 120.400 0.029 0.000 2.152 83 K HA -0.171 4.149 4.320 -0.001 0.000 0.206 83 K C 1.745 178.358 176.600 0.022 0.000 1.048 83 K CA 1.547 57.850 56.287 0.027 0.000 0.933 83 K CB -0.227 32.288 32.500 0.027 0.000 0.721 83 K HN 0.659 nan 8.250 nan 0.000 0.447 84 N N 0.423 119.134 118.700 0.018 0.000 2.453 84 N HA -0.191 4.548 4.740 -0.001 0.000 0.183 84 N C 0.746 176.265 175.510 0.015 0.000 1.041 84 N CA 1.411 54.469 53.050 0.014 0.000 0.900 84 N CB 0.024 38.517 38.487 0.010 0.000 0.961 84 N HN 0.421 nan 8.380 nan 0.000 0.443 85 E N -0.916 119.295 120.200 0.018 0.000 2.330 85 E HA 0.075 4.425 4.350 -0.001 0.000 0.200 85 E C -0.572 176.039 176.600 0.019 0.000 0.922 85 E CA 0.153 56.564 56.400 0.018 0.000 0.935 85 E CB 0.504 30.216 29.700 0.020 0.000 0.917 85 E HN 0.174 nan 8.360 nan 0.000 0.491 86 D N 0.408 120.821 120.400 0.022 0.000 2.375 86 D HA -0.018 4.622 4.640 -0.001 0.000 0.241 86 D C 0.294 176.608 176.300 0.024 0.000 1.361 86 D CA -0.099 53.915 54.000 0.022 0.000 0.995 86 D CB 0.915 41.730 40.800 0.025 0.000 1.312 86 D HN 0.115 nan 8.370 nan 0.000 0.576 87 E N 1.206 121.420 120.200 0.022 0.000 2.273 87 E HA -0.228 4.122 4.350 -0.001 0.000 0.198 87 E C 1.156 177.773 176.600 0.028 0.000 1.002 87 E CA 1.459 57.874 56.400 0.025 0.000 0.828 87 E CB -0.012 29.702 29.700 0.023 0.000 0.747 87 E HN 0.275 nan 8.360 nan 0.000 0.491 88 S N 0.576 116.292 115.700 0.026 0.000 2.481 88 S HA -0.059 4.410 4.470 -0.001 0.000 0.231 88 S C 1.196 175.816 174.600 0.033 0.000 0.996 88 S CA 0.239 58.455 58.200 0.027 0.000 0.942 88 S CB -0.073 63.139 63.200 0.021 0.000 0.768 88 S HN 0.242 nan 8.310 nan 0.000 0.520 89 S N 3.379 119.100 115.700 0.035 0.000 2.549 89 S HA 0.236 4.705 4.470 -0.001 0.000 0.283 89 S C -1.444 173.186 174.600 0.050 0.000 1.320 89 S CA -1.160 57.065 58.200 0.042 0.000 1.058 89 S CB 0.898 64.123 63.200 0.042 0.000 0.882 89 S HN 0.303 nan 8.310 nan 0.000 0.498 90 P HA 0.173 nan 4.420 nan 0.000 0.249 90 P C -0.106 177.238 177.300 0.073 0.000 1.229 90 P CA 0.227 63.370 63.100 0.072 0.000 0.788 90 P CB -0.176 31.571 31.700 0.079 0.000 1.072 91 I N 0.726 121.335 120.570 0.065 0.000 2.329 91 I HA 0.127 4.296 4.170 -0.001 0.000 0.295 91 I C 1.786 177.923 176.117 0.033 0.000 1.109 91 I CA -0.326 61.010 61.300 0.060 0.000 1.297 91 I CB 0.548 38.593 38.000 0.075 0.000 1.433 91 I HN -0.187 nan 8.210 nan 0.000 0.509 92 I N 4.417 124.990 120.570 0.005 0.000 2.296 92 I HA -0.021 4.148 4.170 -0.001 0.000 0.242 92 I C 0.903 176.993 176.117 -0.046 0.000 1.087 92 I CA 0.924 62.200 61.300 -0.039 0.000 1.393 92 I CB -0.012 37.913 38.000 -0.126 0.000 1.093 92 I HN 0.598 nan 8.210 nan 0.000 0.421 93 N N 0.714 119.384 118.700 -0.050 0.000 2.416 93 N HA 0.283 5.022 4.740 -0.001 0.000 0.276 93 N C -1.792 173.721 175.510 0.005 0.000 1.261 93 N CA -0.791 52.239 53.050 -0.034 0.000 0.790 93 N CB 1.550 39.991 38.487 -0.076 0.000 1.554 93 N HN 0.161 nan 8.380 nan 0.000 0.481 94 N N 0.451 119.166 118.700 0.024 0.000 2.264 94 N HA 0.368 5.108 4.740 -0.001 0.000 0.288 94 N C -1.585 173.955 175.510 0.050 0.000 1.094 94 N CA -0.617 52.466 53.050 0.055 0.000 0.817 94 N CB 2.680 41.218 38.487 0.085 0.000 1.604 94 N HN 0.483 nan 8.380 nan 0.000 0.473 95 K N 1.477 121.915 120.400 0.063 0.000 2.468 95 K HA 0.455 4.775 4.320 -0.001 0.000 0.252 95 K C -1.685 174.963 176.600 0.081 0.000 0.932 95 K CA -0.669 55.651 56.287 0.056 0.000 0.794 95 K CB 2.185 34.707 32.500 0.037 0.000 1.241 95 K HN 0.392 nan 8.250 nan 0.000 0.428 96 V N 5.240 125.202 119.914 0.080 0.000 2.435 96 V HA 0.505 4.624 4.120 -0.001 0.000 0.290 96 V C -0.575 175.539 176.094 0.034 0.000 1.030 96 V CA -0.772 61.589 62.300 0.103 0.000 0.881 96 V CB 1.230 33.153 31.823 0.166 0.000 0.983 96 V HN 0.619 nan 8.190 nan 0.000 0.445 97 I N 3.826 124.389 120.570 -0.011 0.000 2.545 97 I HA 0.658 4.828 4.170 -0.001 0.000 0.292 97 I C 0.219 176.131 176.117 -0.341 0.000 1.040 97 I CA -0.142 61.045 61.300 -0.188 0.000 1.068 97 I CB 2.529 40.402 38.000 -0.212 0.000 1.251 97 I HN 0.758 nan 8.210 nan 0.000 0.424 98 T N 1.153 115.405 114.554 -0.503 0.000 2.924 98 T HA 0.814 5.164 4.350 -0.001 0.000 0.291 98 T C -1.038 173.198 174.700 -0.772 0.000 1.045 98 T CA -0.825 60.944 62.100 -0.552 0.000 1.015 98 T CB 1.437 70.179 68.868 -0.211 0.000 1.103 98 T HN 0.357 nan 8.240 nan 0.000 0.496 99 Y N -0.873 119.133 120.300 -0.491 0.000 2.534 99 Y HA 0.481 5.030 4.550 -0.001 0.000 0.345 99 Y C -0.549 175.176 175.900 -0.292 0.000 1.031 99 Y CA -1.357 56.567 58.100 -0.293 0.000 1.022 99 Y CB 1.699 40.022 38.460 -0.227 0.000 1.292 99 Y HN 0.576 nan 8.280 nan 0.000 0.459 100 D N 2.301 122.758 120.400 0.096 0.000 2.304 100 D HA 0.358 4.997 4.640 -0.001 0.000 0.250 100 D C -0.439 175.920 176.300 0.099 0.000 1.107 100 D CA 0.071 54.153 54.000 0.136 0.000 0.885 100 D CB 1.387 42.272 40.800 0.141 0.000 1.192 100 D HN 0.390 nan 8.370 nan 0.000 0.436 101 I N 1.651 122.276 120.570 0.093 0.000 2.297 101 I HA 0.213 4.382 4.170 -0.001 0.000 0.291 101 I C 1.528 177.689 176.117 0.074 0.000 1.033 101 I CA -0.295 61.036 61.300 0.053 0.000 1.253 101 I CB 1.628 39.643 38.000 0.024 0.000 1.396 101 I HN 0.454 nan 8.210 nan 0.000 0.476 102 G N 5.750 114.601 108.800 0.085 0.000 2.662 102 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.212 102 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.212 102 G C -0.092 174.914 174.900 0.177 0.000 1.141 102 G CA 0.422 45.589 45.100 0.112 0.000 0.797 102 G HN 0.518 nan 8.290 nan 0.000 0.531 103 Y N 0.755 121.064 120.300 0.015 0.000 2.521 103 Y HA 0.495 5.044 4.550 -0.001 0.000 0.332 103 Y C -0.951 174.961 175.900 0.021 0.000 1.121 103 Y CA -1.194 56.917 58.100 0.018 0.000 1.037 103 Y CB 1.779 40.246 38.460 0.011 0.000 1.330 103 Y HN 0.174 nan 8.280 nan 0.000 0.452 104 S N 4.400 119.629 115.700 -0.784 0.000 2.556 104 S HA 0.688 5.158 4.470 -0.001 0.000 0.271 104 S C -2.006 172.239 174.600 -0.592 0.000 1.135 104 S CA -0.753 57.148 58.200 -0.498 0.000 0.858 104 S CB 2.094 65.158 63.200 -0.228 0.000 1.114 104 S HN 1.002 nan 8.310 nan 0.000 0.468 105 Y N 2.447 122.530 120.300 -0.362 0.000 2.323 105 Y HA 0.559 5.109 4.550 -0.001 0.000 0.322 105 Y C -1.812 174.034 175.900 -0.090 0.000 1.133 105 Y CA -1.062 56.915 58.100 -0.205 0.000 1.093 105 Y CB 1.432 39.864 38.460 -0.045 0.000 1.203 105 Y HN 0.735 nan 8.280 nan 0.000 0.427 106 M N 6.727 126.068 119.600 -0.432 0.000 2.149 106 M HA 0.330 4.810 4.480 -0.001 0.000 0.342 106 M C -0.170 175.738 176.300 -0.653 0.000 1.068 106 M CA -0.534 54.483 55.300 -0.470 0.000 0.991 106 M CB 1.494 33.964 32.600 -0.218 0.000 1.596 106 M HN 0.710 nan 8.290 nan 0.000 0.439 107 K N 0.000 119.979 120.400 -0.702 0.000 2.780 107 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 107 K CA 0.000 55.984 56.287 -0.504 0.000 0.838 107 K CB 0.000 32.325 32.500 -0.292 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543