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 1rzl_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITcGQVNSAV GPcLTYARGG AGPSAAccSG VRSLKAAAST TADRRTAcNc DATA SEQUENCE LKNAARGIKG LNAGNAASIP SKcGVSVPYT ISASIDcSRV S 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.098 176.117 -0.031 0.000 1.063 1 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 1 I CB 0.000 37.977 38.000 -0.038 0.000 1.214 2 T N 2.142 116.679 114.554 -0.029 0.000 2.950 2 T HA 0.398 4.748 4.350 0.000 0.000 0.288 2 T C 1.216 175.895 174.700 -0.035 0.000 1.035 2 T CA -0.534 61.549 62.100 -0.028 0.000 1.028 2 T CB 1.603 70.459 68.868 -0.019 0.000 1.109 2 T HN 0.663 nan 8.240 nan 0.000 0.514 3 c N 1.237 119.817 118.600 -0.033 0.000 2.432 3 c HA 0.167 4.737 4.570 0.000 0.000 0.280 3 c C 2.958 177.033 174.090 -0.025 0.000 1.353 3 c CA 0.837 57.146 56.329 -0.034 0.000 1.766 3 c CB -1.704 40.788 42.510 -0.030 0.000 1.924 3 c HN 1.074 nan 8.230 nan 0.000 0.509 4 G N -0.037 108.751 108.800 -0.019 0.000 2.402 4 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 4 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 4 G C 1.574 176.466 174.900 -0.013 0.000 1.162 4 G CA 0.486 45.578 45.100 -0.014 0.000 0.777 4 G HN 0.654 nan 8.290 nan 0.000 0.539 5 Q N -0.156 119.634 119.800 -0.016 0.000 2.084 5 Q HA -0.068 4.273 4.340 0.000 0.000 0.202 5 Q C 2.862 178.852 176.000 -0.017 0.000 0.978 5 Q CA 1.374 57.168 55.803 -0.014 0.000 0.844 5 Q CB -0.296 28.433 28.738 -0.016 0.000 0.898 5 Q HN 0.380 nan 8.270 nan 0.000 0.426 6 V N 1.938 121.834 119.914 -0.030 0.000 2.287 6 V HA -0.284 3.836 4.120 0.000 0.000 0.248 6 V C 1.843 177.927 176.094 -0.017 0.000 1.053 6 V CA 1.870 64.148 62.300 -0.037 0.000 1.027 6 V CB -0.634 31.148 31.823 -0.068 0.000 0.646 6 V HN 0.400 nan 8.190 nan 0.000 0.447 7 N N -0.145 118.546 118.700 -0.015 0.000 2.166 7 N HA -0.149 4.592 4.740 0.000 0.000 0.186 7 N C 2.157 177.668 175.510 0.002 0.000 1.019 7 N CA 1.762 54.809 53.050 -0.005 0.000 0.856 7 N CB -0.433 38.051 38.487 -0.006 0.000 0.993 7 N HN 0.466 nan 8.380 nan 0.000 0.426 8 S N 0.520 116.220 115.700 -0.000 0.000 2.356 8 S HA -0.026 4.444 4.470 0.000 0.000 0.223 8 S C 2.004 176.608 174.600 0.008 0.000 1.032 8 S CA 1.244 59.446 58.200 0.003 0.000 1.005 8 S CB -0.231 62.970 63.200 0.001 0.000 0.867 8 S HN 0.386 nan 8.310 nan 0.000 0.449 9 A N 0.947 123.772 122.820 0.008 0.000 1.883 9 A HA -0.059 4.261 4.320 0.000 0.000 0.217 9 A C 2.285 179.883 177.584 0.024 0.000 1.186 9 A CA 2.031 54.078 52.037 0.016 0.000 0.624 9 A CB -0.995 18.016 19.000 0.017 0.000 0.822 9 A HN 1.095 nan 8.150 nan 0.000 0.444 10 V N -2.486 117.444 119.914 0.026 0.000 3.649 10 V HA 0.317 4.437 4.120 0.000 0.000 0.275 10 V C 1.921 178.035 176.094 0.034 0.000 1.281 10 V CA 0.925 63.247 62.300 0.037 0.000 1.143 10 V CB -0.942 30.908 31.823 0.045 0.000 0.892 10 V HN 0.398 nan 8.190 nan 0.000 0.441 11 G N 1.648 110.463 108.800 0.024 0.000 2.513 11 G HA2 -0.200 3.760 3.960 0.000 0.000 0.219 11 G HA3 -0.200 3.760 3.960 0.000 0.000 0.219 11 G C -0.020 174.897 174.900 0.028 0.000 1.160 11 G CA 1.481 46.595 45.100 0.023 0.000 0.767 11 G HN 0.630 nan 8.290 nan 0.000 0.571 12 P HA 0.032 nan 4.420 nan 0.000 0.225 12 P C 1.404 178.731 177.300 0.045 0.000 1.148 12 P CA 0.654 63.772 63.100 0.029 0.000 0.779 12 P CB -0.080 31.632 31.700 0.019 0.000 0.780 13 c N -2.234 116.401 118.600 0.058 0.000 2.539 13 c HA 0.104 4.674 4.570 0.000 0.000 0.268 13 c C 2.273 176.432 174.090 0.114 0.000 1.395 13 c CA -0.048 56.340 56.329 0.098 0.000 1.757 13 c CB -1.686 40.886 42.510 0.103 0.000 1.851 13 c HN 0.149 nan 8.230 nan 0.000 0.545 14 L N 1.429 122.695 121.223 0.072 0.000 2.079 14 L HA -0.123 4.218 4.340 0.000 0.000 0.210 14 L C 2.617 179.522 176.870 0.058 0.000 1.081 14 L CA 1.893 56.766 54.840 0.054 0.000 0.752 14 L CB -1.662 40.417 42.059 0.034 0.000 0.896 14 L HN 0.300 nan 8.230 nan 0.000 0.433 15 T N -1.862 112.737 114.554 0.074 0.000 2.708 15 T HA -0.257 4.094 4.350 0.000 0.000 0.266 15 T C 1.772 176.538 174.700 0.110 0.000 1.037 15 T CA 1.591 63.736 62.100 0.075 0.000 1.146 15 T CB -0.439 68.472 68.868 0.073 0.000 0.865 15 T HN 0.292 nan 8.240 nan 0.000 0.435 16 Y N 2.107 122.411 120.300 0.006 0.000 2.181 16 Y HA 0.036 4.586 4.550 -0.000 0.000 0.288 16 Y C 2.476 178.380 175.900 0.007 0.000 1.146 16 Y CA 0.646 58.749 58.100 0.006 0.000 1.164 16 Y CB -0.793 37.671 38.460 0.007 0.000 0.982 16 Y HN 0.176 nan 8.280 nan 0.000 0.515 17 A N 0.451 123.236 122.820 -0.057 0.000 2.070 17 A HA -0.147 4.173 4.320 0.000 0.000 0.220 17 A C 2.115 179.624 177.584 -0.125 0.000 1.159 17 A CA 1.448 53.405 52.037 -0.133 0.000 0.656 17 A CB -0.508 18.479 19.000 -0.021 0.000 0.800 17 A HN 0.531 nan 8.150 nan 0.000 0.453 18 R N -1.467 118.989 120.500 -0.074 0.000 2.334 18 R HA 0.235 4.575 4.340 0.000 0.000 0.220 18 R C 1.110 177.370 176.300 -0.067 0.000 0.917 18 R CA 0.512 56.580 56.100 -0.054 0.000 1.073 18 R CB 0.027 30.316 30.300 -0.018 0.000 1.056 18 R HN 0.647 nan 8.270 nan 0.000 0.506 19 G N 0.007 108.736 108.800 -0.119 0.000 2.176 19 G HA2 -0.222 3.738 3.960 0.000 0.000 0.232 19 G HA3 -0.222 3.738 3.960 0.000 0.000 0.232 19 G C 0.424 175.304 174.900 -0.033 0.000 0.986 19 G CA -0.287 44.751 45.100 -0.103 0.000 0.643 19 G HN 0.532 nan 8.290 nan 0.000 0.522 20 G N 0.035 108.842 108.800 0.013 0.000 2.494 20 G HA2 0.764 4.724 3.960 0.000 0.000 0.270 20 G HA3 0.764 4.724 3.960 0.000 0.000 0.270 20 G C 0.725 175.726 174.900 0.168 0.000 1.423 20 G CA 0.367 45.510 45.100 0.071 0.000 1.055 20 G HN 1.504 nan 8.290 nan 0.000 0.536 21 A N -1.991 120.915 122.820 0.144 0.000 2.366 21 A HA 0.747 5.067 4.320 0.000 0.000 0.249 21 A C 0.797 178.486 177.584 0.174 0.000 1.084 21 A CA 0.837 52.963 52.037 0.148 0.000 0.794 21 A CB 0.143 19.182 19.000 0.065 0.000 1.034 21 A HN 2.386 nan 8.150 nan 0.000 0.491 22 G N 0.162 108.967 108.800 0.009 0.000 2.362 22 G HA2 0.369 4.330 3.960 0.000 0.000 0.288 22 G HA3 0.369 4.330 3.960 0.000 0.000 0.288 22 G C -3.390 170.958 174.900 -0.919 0.000 1.305 22 G CA -0.252 44.654 45.100 -0.325 0.000 0.910 22 G HN 0.778 nan 8.290 nan 0.000 0.518 23 P HA 0.408 nan 4.420 nan 0.000 0.279 23 P C 0.517 177.663 177.300 -0.256 0.000 1.239 23 P CA 0.166 62.903 63.100 -0.605 0.000 0.789 23 P CB 1.399 32.835 31.700 -0.440 0.000 0.933 24 S N 1.413 117.037 115.700 -0.128 0.000 2.584 24 S HA 0.247 4.717 4.470 0.000 0.000 0.270 24 S C 1.577 176.140 174.600 -0.062 0.000 1.346 24 S CA 0.023 58.181 58.200 -0.071 0.000 1.018 24 S CB 0.419 63.602 63.200 -0.029 0.000 0.899 24 S HN 0.547 nan 8.310 nan 0.000 0.542 25 A N 2.331 125.123 122.820 -0.046 0.000 1.940 25 A HA 0.104 4.424 4.320 0.000 0.000 0.219 25 A C 2.400 179.971 177.584 -0.022 0.000 1.176 25 A CA 1.832 53.848 52.037 -0.035 0.000 0.631 25 A CB -1.641 17.343 19.000 -0.027 0.000 0.814 25 A HN 1.394 nan 8.150 nan 0.000 0.446 26 A N -1.027 121.783 122.820 -0.015 0.000 1.933 26 A HA -0.189 4.131 4.320 0.000 0.000 0.218 26 A C 2.401 179.984 177.584 -0.001 0.000 1.175 26 A CA 1.662 53.696 52.037 -0.005 0.000 0.628 26 A CB -1.405 17.595 19.000 -0.001 0.000 0.814 26 A HN 0.933 nan 8.150 nan 0.000 0.444 27 c N -0.953 117.644 118.600 -0.005 0.000 2.432 27 c HA -0.151 4.419 4.570 0.000 0.000 0.277 27 c C 2.815 176.908 174.090 0.004 0.000 1.249 27 c CA 1.297 57.629 56.329 0.005 0.000 1.725 27 c CB -1.761 40.751 42.510 0.004 0.000 2.028 27 c HN 0.672 nan 8.230 nan 0.000 0.477 28 c N 1.649 120.240 118.600 -0.014 0.000 2.440 28 c HA -0.044 4.526 4.570 0.000 0.000 0.278 28 c C 3.168 177.258 174.090 -0.000 0.000 1.295 28 c CA 1.702 58.023 56.329 -0.012 0.000 1.738 28 c CB -1.447 41.046 42.510 -0.029 0.000 1.987 28 c HN 0.875 nan 8.230 nan 0.000 0.492 29 S N 1.194 116.893 115.700 -0.001 0.000 2.406 29 S HA -0.015 4.456 4.470 0.000 0.000 0.228 29 S C 1.985 176.592 174.600 0.013 0.000 1.020 29 S CA 1.483 59.685 58.200 0.004 0.000 0.965 29 S CB -0.831 62.370 63.200 0.001 0.000 0.798 29 S HN 0.586 nan 8.310 nan 0.000 0.488 30 G N 1.499 110.309 108.800 0.016 0.000 2.402 30 G HA2 -0.084 3.876 3.960 0.000 0.000 0.216 30 G HA3 -0.084 3.876 3.960 0.000 0.000 0.216 30 G C 1.417 176.340 174.900 0.038 0.000 1.162 30 G CA 0.899 46.013 45.100 0.024 0.000 0.777 30 G HN 0.462 nan 8.290 nan 0.000 0.539 31 V N 0.420 120.359 119.914 0.042 0.000 2.343 31 V HA -0.153 3.967 4.120 0.000 0.000 0.247 31 V C 2.843 178.973 176.094 0.059 0.000 1.051 31 V CA 1.997 64.335 62.300 0.064 0.000 1.036 31 V CB -0.472 31.383 31.823 0.054 0.000 0.654 31 V HN 0.295 nan 8.190 nan 0.000 0.451 32 R N -0.164 120.356 120.500 0.034 0.000 2.091 32 R HA -0.152 4.188 4.340 0.000 0.000 0.238 32 R C 2.604 178.925 176.300 0.035 0.000 1.136 32 R CA 1.797 57.913 56.100 0.027 0.000 0.959 32 R CB -0.343 29.965 30.300 0.013 0.000 0.856 32 R HN 0.485 nan 8.270 nan 0.000 0.437 33 S N 0.838 116.557 115.700 0.033 0.000 2.382 33 S HA -0.141 4.329 4.470 0.000 0.000 0.228 33 S C 1.675 176.300 174.600 0.042 0.000 1.027 33 S CA 0.934 59.152 58.200 0.030 0.000 0.991 33 S CB -0.212 63.002 63.200 0.023 0.000 0.823 33 S HN 0.190 nan 8.310 nan 0.000 0.469 34 L N 2.233 123.491 121.223 0.059 0.000 2.027 34 L HA 0.002 4.343 4.340 0.000 0.000 0.206 34 L C 2.181 179.126 176.870 0.125 0.000 1.074 34 L CA 1.854 56.741 54.840 0.079 0.000 0.745 34 L CB -0.631 41.487 42.059 0.099 0.000 0.898 34 L HN 0.147 nan 8.230 nan 0.000 0.433 35 K N -0.602 119.880 120.400 0.136 0.000 2.032 35 K HA -0.198 4.122 4.320 0.000 0.000 0.209 35 K C 1.945 178.597 176.600 0.085 0.000 1.048 35 K CA 1.546 57.911 56.287 0.130 0.000 0.927 35 K CB -0.264 32.271 32.500 0.058 0.000 0.712 35 K HN 0.435 nan 8.250 nan 0.000 0.441 36 A N 0.809 123.662 122.820 0.056 0.000 1.933 36 A HA -0.066 4.254 4.320 0.000 0.000 0.218 36 A C 2.256 179.862 177.584 0.038 0.000 1.175 36 A CA 1.829 53.889 52.037 0.038 0.000 0.628 36 A CB -0.598 18.418 19.000 0.026 0.000 0.814 36 A HN 0.506 nan 8.150 nan 0.000 0.444 37 A N -0.533 122.311 122.820 0.040 0.000 1.970 37 A HA 0.477 4.797 4.320 0.000 0.000 0.216 37 A C 1.629 179.232 177.584 0.031 0.000 1.170 37 A CA 1.034 53.088 52.037 0.028 0.000 0.645 37 A CB -0.576 18.435 19.000 0.019 0.000 0.816 37 A HN 1.065 nan 8.150 nan 0.000 0.447 38 A N 0.900 123.751 122.820 0.051 0.000 3.004 38 A HA 0.477 4.797 4.320 0.000 0.000 0.286 38 A C 1.342 178.969 177.584 0.071 0.000 1.632 38 A CA 0.364 52.430 52.037 0.049 0.000 1.339 38 A CB -0.589 18.436 19.000 0.041 0.000 1.136 38 A HN 0.632 nan 8.150 nan 0.000 0.577 39 S N 0.713 116.440 115.700 0.045 0.000 2.421 39 S HA -0.025 4.445 4.470 0.000 0.000 0.224 39 S C 1.247 175.871 174.600 0.039 0.000 1.035 39 S CA 0.834 59.059 58.200 0.042 0.000 0.953 39 S CB -0.754 62.463 63.200 0.028 0.000 0.810 39 S HN 0.877 nan 8.310 nan 0.000 0.497 40 T N -0.489 114.083 114.554 0.030 0.000 2.849 40 T HA 0.334 4.684 4.350 0.000 0.000 0.284 40 T C 1.150 175.870 174.700 0.034 0.000 1.004 40 T CA 0.089 62.205 62.100 0.026 0.000 1.021 40 T CB 0.592 69.470 68.868 0.016 0.000 1.013 40 T HN 0.112 nan 8.240 nan 0.000 0.527 41 T N 1.387 115.958 114.554 0.029 0.000 2.720 41 T HA -0.058 4.292 4.350 0.000 0.000 0.268 41 T C 2.377 177.093 174.700 0.027 0.000 1.037 41 T CA 1.484 63.604 62.100 0.034 0.000 1.144 41 T CB -0.871 68.013 68.868 0.025 0.000 0.864 41 T HN 0.803 nan 8.240 nan 0.000 0.444 42 A N 1.979 124.808 122.820 0.016 0.000 1.902 42 A HA -0.169 4.151 4.320 0.000 0.000 0.217 42 A C 2.126 179.709 177.584 -0.002 0.000 1.181 42 A CA 1.802 53.843 52.037 0.006 0.000 0.623 42 A CB -0.668 18.333 19.000 0.002 0.000 0.818 42 A HN 0.346 nan 8.150 nan 0.000 0.443 43 D N -0.500 119.901 120.400 0.002 0.000 2.144 43 D HA -0.118 4.523 4.640 0.000 0.000 0.199 43 D C 2.191 178.474 176.300 -0.029 0.000 0.984 43 D CA 1.182 55.174 54.000 -0.013 0.000 0.834 43 D CB -0.314 40.487 40.800 0.002 0.000 0.955 43 D HN 0.484 nan 8.370 nan 0.000 0.465 44 R N 0.207 120.721 120.500 0.023 0.000 2.115 44 R HA 0.076 4.416 4.340 0.000 0.000 0.226 44 R C 2.383 178.688 176.300 0.009 0.000 1.100 44 R CA 0.659 56.800 56.100 0.067 0.000 0.980 44 R CB 0.033 30.445 30.300 0.186 0.000 0.875 44 R HN 0.121 nan 8.270 nan 0.000 0.445 45 R N -0.316 120.190 120.500 0.009 0.000 2.090 45 R HA -0.017 4.323 4.340 0.000 0.000 0.228 45 R C 2.127 178.401 176.300 -0.044 0.000 1.110 45 R CA 1.561 57.660 56.100 -0.002 0.000 0.973 45 R CB -0.240 30.065 30.300 0.008 0.000 0.869 45 R HN 0.158 nan 8.270 nan 0.000 0.440 46 T N 1.038 115.558 114.554 -0.057 0.000 2.684 46 T HA -0.167 4.183 4.350 0.000 0.000 0.267 46 T C 1.941 176.565 174.700 -0.126 0.000 1.036 46 T CA 1.526 63.583 62.100 -0.072 0.000 1.148 46 T CB -0.253 68.578 68.868 -0.061 0.000 0.863 46 T HN 0.370 nan 8.240 nan 0.000 0.436 47 A N 0.547 123.239 122.820 -0.214 0.000 1.877 47 A HA -0.163 4.157 4.320 0.000 0.000 0.216 47 A C 2.737 180.116 177.584 -0.342 0.000 1.186 47 A CA 1.768 53.582 52.037 -0.371 0.000 0.620 47 A CB -1.503 17.053 19.000 -0.740 0.000 0.822 47 A HN 0.646 nan 8.150 nan 0.000 0.443 48 c N 0.083 118.521 118.600 -0.270 0.000 2.398 48 c HA -0.189 4.381 4.570 0.000 0.000 0.276 48 c C 2.554 176.615 174.090 -0.049 0.000 1.222 48 c CA 1.772 58.051 56.329 -0.083 0.000 1.746 48 c CB -1.891 40.638 42.510 0.032 0.000 2.039 48 c HN 0.721 nan 8.230 nan 0.000 0.470 49 N N -0.565 118.103 118.700 -0.052 0.000 2.188 49 N HA -0.114 4.626 4.740 0.000 0.000 0.184 49 N C 1.722 177.208 175.510 -0.039 0.000 1.018 49 N CA 1.926 54.956 53.050 -0.033 0.000 0.858 49 N CB -0.298 38.173 38.487 -0.027 0.000 0.989 49 N HN 0.588 nan 8.380 nan 0.000 0.426 50 c N 0.309 118.871 118.600 -0.063 0.000 2.429 50 c HA -0.020 4.551 4.570 0.000 0.000 0.277 50 c C 2.477 176.542 174.090 -0.042 0.000 1.262 50 c CA 0.419 56.715 56.329 -0.055 0.000 1.733 50 c CB -1.169 41.297 42.510 -0.074 0.000 2.010 50 c HN 0.461 nan 8.230 nan 0.000 0.483 51 L N 0.643 121.836 121.223 -0.049 0.000 2.141 51 L HA -0.134 4.206 4.340 0.000 0.000 0.209 51 L C 2.661 179.533 176.870 0.003 0.000 1.094 51 L CA 1.392 56.223 54.840 -0.015 0.000 0.763 51 L CB -0.648 41.413 42.059 0.004 0.000 0.908 51 L HN 0.405 nan 8.230 nan 0.000 0.437 52 K N 0.765 121.166 120.400 0.001 0.000 2.057 52 K HA -0.176 4.144 4.320 0.000 0.000 0.207 52 K C 1.719 178.319 176.600 0.001 0.000 1.049 52 K CA 1.826 58.117 56.287 0.007 0.000 0.931 52 K CB -0.020 32.484 32.500 0.006 0.000 0.714 52 K HN 0.365 nan 8.250 nan 0.000 0.440 53 N N 0.002 118.698 118.700 -0.006 0.000 2.244 53 N HA -0.123 4.618 4.740 0.000 0.000 0.183 53 N C 1.731 177.239 175.510 -0.004 0.000 1.016 53 N CA 0.793 53.839 53.050 -0.006 0.000 0.866 53 N CB -0.092 38.389 38.487 -0.010 0.000 0.980 53 N HN 0.238 nan 8.380 nan 0.000 0.430 54 A N 1.371 124.188 122.820 -0.004 0.000 1.877 54 A HA -0.068 4.253 4.320 0.000 0.000 0.216 54 A C 2.360 179.946 177.584 0.003 0.000 1.186 54 A CA 1.738 53.775 52.037 -0.001 0.000 0.620 54 A CB -1.017 17.984 19.000 0.002 0.000 0.822 54 A HN 0.329 nan 8.150 nan 0.000 0.443 55 A N -0.116 122.707 122.820 0.005 0.000 1.917 55 A HA -0.220 4.100 4.320 0.000 0.000 0.219 55 A C 2.190 179.774 177.584 -0.000 0.000 1.182 55 A CA 1.746 53.786 52.037 0.004 0.000 0.633 55 A CB -0.496 18.508 19.000 0.008 0.000 0.819 55 A HN 0.568 nan 8.150 nan 0.000 0.448 56 R N -0.985 119.515 120.500 -0.000 0.000 2.285 56 R HA -0.036 4.304 4.340 0.000 0.000 0.213 56 R C 1.792 178.090 176.300 -0.002 0.000 1.068 56 R CA 0.708 56.807 56.100 -0.002 0.000 1.004 56 R CB -0.256 30.043 30.300 -0.002 0.000 0.873 56 R HN 0.504 nan 8.270 nan 0.000 0.467 57 G N 0.022 108.821 108.800 -0.002 0.000 3.088 57 G HA2 0.159 4.119 3.960 0.000 0.000 0.217 57 G HA3 0.159 4.119 3.960 0.000 0.000 0.217 57 G C 0.317 175.216 174.900 -0.002 0.000 1.159 57 G CA -0.337 44.761 45.100 -0.002 0.000 0.760 57 G HN 0.054 nan 8.290 nan 0.000 0.550 58 I N 1.163 121.731 120.570 -0.003 0.000 2.304 58 I HA 0.244 4.414 4.170 0.000 0.000 0.291 58 I C 0.103 176.216 176.117 -0.007 0.000 1.018 58 I CA -0.674 60.624 61.300 -0.004 0.000 1.260 58 I CB 1.710 39.708 38.000 -0.004 0.000 1.390 58 I HN -0.129 nan 8.210 nan 0.000 0.475 59 K N 5.086 125.482 120.400 -0.006 0.000 2.276 59 K HA 0.414 4.734 4.320 0.000 0.000 0.283 59 K C 0.811 177.404 176.600 -0.011 0.000 1.044 59 K CA 0.325 56.608 56.287 -0.007 0.000 0.944 59 K CB 0.760 33.257 32.500 -0.005 0.000 1.012 59 K HN 0.846 nan 8.250 nan 0.000 0.472 60 G N 3.494 112.285 108.800 -0.014 0.000 2.171 60 G HA2 -0.244 3.716 3.960 0.000 0.000 0.238 60 G HA3 -0.244 3.716 3.960 0.000 0.000 0.238 60 G C -0.364 174.519 174.900 -0.029 0.000 1.039 60 G CA -0.021 45.068 45.100 -0.019 0.000 0.759 60 G HN 0.556 nan 8.290 nan 0.000 0.501 61 L N 0.941 122.148 121.223 -0.028 0.000 2.534 61 L HA 0.388 4.728 4.340 0.000 0.000 0.271 61 L C 0.566 177.405 176.870 -0.051 0.000 1.178 61 L CA 0.044 54.861 54.840 -0.038 0.000 0.907 61 L CB 0.229 42.272 42.059 -0.027 0.000 1.164 61 L HN 0.346 nan 8.230 nan 0.000 0.482 62 N N 3.652 122.304 118.700 -0.080 0.000 2.521 62 N HA 0.359 5.100 4.740 0.000 0.000 0.236 62 N C 1.054 176.506 175.510 -0.097 0.000 1.067 62 N CA 0.396 53.387 53.050 -0.097 0.000 0.939 62 N CB 1.140 39.537 38.487 -0.150 0.000 1.201 62 N HN 0.845 nan 8.380 nan 0.000 0.511 63 A N 3.161 125.944 122.820 -0.062 0.000 1.917 63 A HA -0.137 4.183 4.320 0.000 0.000 0.219 63 A C 2.054 179.608 177.584 -0.050 0.000 1.182 63 A CA 1.974 53.983 52.037 -0.046 0.000 0.633 63 A CB -1.235 17.748 19.000 -0.028 0.000 0.819 63 A HN 0.739 nan 8.150 nan 0.000 0.448 64 G N -0.295 108.471 108.800 -0.056 0.000 2.421 64 G HA2 -0.286 3.674 3.960 0.000 0.000 0.216 64 G HA3 -0.286 3.674 3.960 0.000 0.000 0.216 64 G C 1.439 176.298 174.900 -0.069 0.000 1.171 64 G CA 1.206 46.279 45.100 -0.046 0.000 0.775 64 G HN 0.541 nan 8.290 nan 0.000 0.543 65 N N 1.244 119.841 118.700 -0.172 0.000 2.058 65 N HA -0.053 4.687 4.740 0.000 0.000 0.191 65 N C 2.499 177.876 175.510 -0.221 0.000 1.037 65 N CA 1.471 54.297 53.050 -0.373 0.000 0.848 65 N CB -0.688 37.312 38.487 -0.811 0.000 1.021 65 N HN 0.298 nan 8.380 nan 0.000 0.422 66 A N 0.644 123.366 122.820 -0.163 0.000 1.908 66 A HA -0.038 4.282 4.320 0.000 0.000 0.218 66 A C 2.251 179.852 177.584 0.028 0.000 1.181 66 A CA 2.152 54.163 52.037 -0.043 0.000 0.627 66 A CB -0.982 17.995 19.000 -0.039 0.000 0.818 66 A HN 0.339 nan 8.150 nan 0.000 0.445 67 A N -0.033 122.796 122.820 0.015 0.000 2.014 67 A HA 0.028 4.349 4.320 0.000 0.000 0.218 67 A C 2.310 179.925 177.584 0.052 0.000 1.163 67 A CA 1.827 53.883 52.037 0.033 0.000 0.652 67 A CB -0.732 18.279 19.000 0.017 0.000 0.808 67 A HN 1.024 nan 8.150 nan 0.000 0.449 68 S N -0.387 115.359 115.700 0.076 0.000 2.607 68 S HA 0.048 4.518 4.470 0.000 0.000 0.224 68 S C 1.626 176.306 174.600 0.134 0.000 0.969 68 S CA 0.590 58.852 58.200 0.103 0.000 0.927 68 S CB -0.746 62.533 63.200 0.131 0.000 0.772 68 S HN 0.464 nan 8.310 nan 0.000 0.533 69 I N 2.421 123.090 120.570 0.165 0.000 2.069 69 I HA -0.130 4.040 4.170 0.000 0.000 0.237 69 I C -0.582 175.570 176.117 0.058 0.000 1.053 69 I CA 1.432 62.819 61.300 0.145 0.000 1.311 69 I CB -1.391 36.709 38.000 0.167 0.000 1.030 69 I HN 0.262 nan 8.210 nan 0.000 0.398 70 P HA -0.184 nan 4.420 nan 0.000 0.215 70 P C 1.841 179.136 177.300 -0.010 0.000 1.157 70 P CA 2.257 65.358 63.100 0.001 0.000 0.874 70 P CB -0.131 31.549 31.700 -0.033 0.000 0.790 71 S N -0.580 115.118 115.700 -0.004 0.000 2.382 71 S HA -0.154 4.317 4.470 0.000 0.000 0.228 71 S C 1.885 176.481 174.600 -0.007 0.000 1.027 71 S CA 1.233 59.429 58.200 -0.007 0.000 0.991 71 S CB -1.021 62.178 63.200 -0.002 0.000 0.823 71 S HN 0.088 nan 8.310 nan 0.000 0.469 72 K N 0.210 120.609 120.400 -0.001 0.000 2.211 72 K HA 0.102 4.422 4.320 0.000 0.000 0.203 72 K C 1.922 178.497 176.600 -0.042 0.000 1.050 72 K CA 1.161 57.434 56.287 -0.023 0.000 0.945 72 K CB -0.385 32.091 32.500 -0.041 0.000 0.732 72 K HN 0.454 nan 8.250 nan 0.000 0.451 73 c N -0.283 118.296 118.600 -0.035 0.000 2.481 73 c HA 0.142 4.712 4.570 0.000 0.000 0.275 73 c C 1.441 175.515 174.090 -0.026 0.000 1.419 73 c CA 0.520 56.828 56.329 -0.035 0.000 1.773 73 c CB -0.873 41.622 42.510 -0.024 0.000 1.862 73 c HN 0.770 nan 8.230 nan 0.000 0.530 74 G N 0.429 109.215 108.800 -0.023 0.000 2.137 74 G HA2 -0.194 3.766 3.960 0.000 0.000 0.237 74 G HA3 -0.194 3.766 3.960 0.000 0.000 0.237 74 G C -0.096 174.791 174.900 -0.023 0.000 1.002 74 G CA 0.308 45.395 45.100 -0.021 0.000 0.702 74 G HN 0.403 nan 8.290 nan 0.000 0.515 75 V N 0.692 120.590 119.914 -0.026 0.000 2.398 75 V HA 0.684 4.805 4.120 0.000 0.000 0.286 75 V C 0.701 176.762 176.094 -0.056 0.000 1.026 75 V CA 0.062 62.342 62.300 -0.034 0.000 0.868 75 V CB 1.818 33.625 31.823 -0.027 0.000 0.982 75 V HN 0.543 nan 8.190 nan 0.000 0.443 76 S N 5.400 121.063 115.700 -0.062 0.000 2.409 76 S HA 0.589 5.059 4.470 0.000 0.000 0.308 76 S C -0.528 173.988 174.600 -0.140 0.000 1.080 76 S CA -0.487 57.664 58.200 -0.083 0.000 1.081 76 S CB 0.018 63.183 63.200 -0.058 0.000 1.009 76 S HN 0.827 nan 8.310 nan 0.000 0.502 77 V N 3.921 123.701 119.914 -0.223 0.000 3.007 77 V HA 0.711 4.831 4.120 0.000 0.000 0.311 77 V C -1.965 173.871 176.094 -0.430 0.000 1.120 77 V CA -1.782 60.251 62.300 -0.445 0.000 0.980 77 V CB 1.482 32.800 31.823 -0.842 0.000 1.033 77 V HN 0.554 nan 8.190 nan 0.000 0.429 78 P HA 0.134 nan 4.420 nan 0.000 0.240 78 P C -0.186 177.047 177.300 -0.111 0.000 1.190 78 P CA 0.745 63.727 63.100 -0.195 0.000 0.781 78 P CB -0.121 31.538 31.700 -0.067 0.000 0.931 79 Y N -1.895 118.410 120.300 0.008 0.000 2.567 79 Y HA 0.867 5.417 4.550 0.000 0.000 0.333 79 Y C 0.211 176.118 175.900 0.012 0.000 1.106 79 Y CA -1.305 56.801 58.100 0.009 0.000 1.157 79 Y CB 0.602 39.066 38.460 0.008 0.000 1.277 79 Y HN -0.280 nan 8.280 nan 0.000 0.490 80 T N 0.261 114.960 114.554 0.242 0.000 2.700 80 T HA 0.409 4.759 4.350 0.000 0.000 0.307 80 T C -1.533 173.239 174.700 0.119 0.000 1.580 80 T CA -0.920 61.276 62.100 0.160 0.000 0.992 80 T CB 0.767 69.681 68.868 0.078 0.000 1.577 80 T HN 0.710 nan 8.240 nan 0.000 0.496 81 I N 3.396 124.019 120.570 0.089 0.000 2.460 81 I HA 0.368 4.539 4.170 0.000 0.000 0.297 81 I C 0.278 176.419 176.117 0.039 0.000 1.139 81 I CA 0.312 61.646 61.300 0.057 0.000 1.340 81 I CB 0.143 38.173 38.000 0.050 0.000 1.444 81 I HN 0.394 nan 8.210 nan 0.000 0.557 82 S N 4.261 119.983 115.700 0.036 0.000 2.546 82 S HA 0.612 5.083 4.470 0.000 0.000 0.272 82 S C 0.396 175.007 174.600 0.018 0.000 1.140 82 S CA -0.251 57.964 58.200 0.024 0.000 0.920 82 S CB 1.907 65.125 63.200 0.030 0.000 1.083 82 S HN 0.586 nan 8.310 nan 0.000 0.476 83 A N 2.659 125.485 122.820 0.010 0.000 2.132 83 A HA 0.196 4.516 4.320 0.000 0.000 0.213 83 A C 1.734 179.323 177.584 0.008 0.000 1.154 83 A CA 1.165 53.206 52.037 0.007 0.000 0.753 83 A CB -0.474 18.527 19.000 0.003 0.000 0.826 83 A HN 1.375 nan 8.150 nan 0.000 0.469 84 S N -0.997 114.709 115.700 0.010 0.000 2.539 84 S HA 0.289 4.759 4.470 0.000 0.000 0.221 84 S C 0.501 175.109 174.600 0.013 0.000 0.987 84 S CA -0.384 57.821 58.200 0.009 0.000 0.929 84 S CB -0.603 62.600 63.200 0.006 0.000 0.832 84 S HN 0.456 nan 8.310 nan 0.000 0.492 85 I N 2.992 123.574 120.570 0.019 0.000 2.710 85 I HA 0.078 4.248 4.170 0.000 0.000 0.286 85 I C -0.446 175.685 176.117 0.023 0.000 1.181 85 I CA 0.214 61.529 61.300 0.025 0.000 1.430 85 I CB 0.521 38.544 38.000 0.040 0.000 1.367 85 I HN 0.063 nan 8.210 nan 0.000 0.577 86 D N 7.013 127.426 120.400 0.022 0.000 2.428 86 D HA 0.153 4.793 4.640 0.000 0.000 0.221 86 D C 0.599 176.915 176.300 0.025 0.000 1.123 86 D CA -0.403 53.609 54.000 0.019 0.000 0.869 86 D CB 0.911 41.720 40.800 0.015 0.000 1.032 86 D HN 0.635 nan 8.370 nan 0.000 0.506 87 c N 2.072 120.687 118.600 0.026 0.000 2.437 87 c HA -0.089 4.481 4.570 0.000 0.000 0.283 87 c C 2.516 176.623 174.090 0.028 0.000 1.424 87 c CA 0.978 57.326 56.329 0.032 0.000 1.782 87 c CB -1.405 41.118 42.510 0.023 0.000 1.833 87 c HN 0.752 nan 8.230 nan 0.000 0.532 88 S N 0.642 116.354 115.700 0.020 0.000 2.515 88 S HA -0.036 4.434 4.470 0.000 0.000 0.231 88 S C 1.643 176.255 174.600 0.019 0.000 0.987 88 S CA 0.718 58.929 58.200 0.017 0.000 0.936 88 S CB -0.433 62.775 63.200 0.012 0.000 0.766 88 S HN 0.698 nan 8.310 nan 0.000 0.528 89 R N 0.384 120.898 120.500 0.023 0.000 2.290 89 R HA 0.292 4.632 4.340 0.000 0.000 0.197 89 R C -0.263 176.053 176.300 0.027 0.000 0.913 89 R CA 0.007 56.120 56.100 0.021 0.000 1.040 89 R CB 0.180 30.491 30.300 0.018 0.000 0.992 89 R HN 0.295 nan 8.270 nan 0.000 0.500 90 V N 2.098 122.035 119.914 0.040 0.000 2.614 90 V HA 0.076 4.197 4.120 0.000 0.000 0.291 90 V C 0.519 176.643 176.094 0.050 0.000 1.049 90 V CA 0.082 62.416 62.300 0.056 0.000 1.038 90 V CB 1.370 33.250 31.823 0.095 0.000 0.980 90 V HN 0.328 nan 8.190 nan 0.000 0.481 91 S N 0.000 115.728 115.700 0.047 0.000 2.498 91 S HA 0.000 4.470 4.470 0.000 0.000 0.327 91 S CA 0.000 58.224 58.200 0.040 0.000 1.107 91 S CB 0.000 63.215 63.200 0.025 0.000 0.593 91 S HN 0.000 nan 8.310 nan 0.000 0.517