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 1ik8_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVcHTTATSP ISAVTCPPGE NLcYRKMWcD AFcSSRGKVV ELGCAATcPS DATA SEQUENCE KKPYEEVTcc STDKcNPHPK QRPG 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 0.000 1 I C 0.000 176.053 176.117 -0.107 0.000 0.000 1 I CA 0.000 61.277 61.300 -0.038 0.000 0.000 1 I CB 0.000 38.013 38.000 0.022 0.000 0.000 2 V N 5.679 125.421 119.914 -0.286 0.000 6.787 2 V HA 0.189 4.182 4.120 -0.211 0.000 0.054 2 V C -0.620 175.102 176.094 -0.621 0.000 0.792 2 V CA 0.707 62.814 62.300 -0.321 0.000 0.833 2 V CB 0.480 32.203 31.823 -0.167 0.000 1.538 2 V HN 0.974 nan 8.190 nan 0.000 0.665 3 c N 2.808 121.181 118.600 -0.379 0.000 2.563 3 c HA 0.454 4.897 4.570 -0.211 0.000 0.411 3 c C 0.511 174.358 174.090 -0.406 0.000 1.386 3 c CA 0.820 56.961 56.329 -0.313 0.000 1.703 3 c CB -1.965 40.424 42.510 -0.202 0.000 2.596 3 c HN 0.826 nan 8.230 nan 0.000 0.605 4 H N 1.851 120.900 119.070 -0.036 0.000 2.500 4 H HA 0.349 4.782 4.556 -0.205 0.000 0.243 4 H C 0.653 175.977 175.328 -0.007 0.000 1.318 4 H CA -0.080 55.955 56.048 -0.022 0.000 1.077 4 H CB 0.462 30.212 29.762 -0.020 0.000 1.748 4 H HN 0.901 nan 8.280 nan 0.000 0.556 5 T N -2.235 112.360 114.554 0.069 0.000 2.042 5 T HA 0.104 4.328 4.350 -0.211 0.000 0.161 5 T C 0.986 175.769 174.700 0.139 0.000 0.728 5 T CA 0.037 62.208 62.100 0.119 0.000 0.909 5 T CB 0.058 69.002 68.868 0.126 0.000 2.974 5 T HN 0.241 nan 8.240 nan 0.000 0.385 6 T N 1.392 115.995 114.554 0.081 0.000 3.976 6 T HA 0.503 4.727 4.350 -0.211 0.000 0.393 6 T C 0.426 175.041 174.700 -0.142 0.000 1.208 6 T CA 0.262 62.271 62.100 -0.153 0.000 0.970 6 T CB -0.619 67.999 68.868 -0.417 0.000 1.759 6 T HN 1.619 nan 8.240 nan 0.000 0.527 7 A N -0.120 122.584 122.820 -0.192 0.000 3.619 7 A HA 0.326 4.519 4.320 -0.211 0.000 0.250 7 A C 0.528 178.036 177.584 -0.126 0.000 1.195 7 A CA -0.099 51.819 52.037 -0.199 0.000 0.747 7 A CB -2.245 16.631 19.000 -0.207 0.000 1.094 7 A HN 1.724 nan 8.150 nan 0.000 0.380 8 T N -1.172 113.323 114.554 -0.100 0.000 4.149 8 T HA 0.302 4.525 4.350 -0.211 0.000 0.359 8 T C 0.922 175.593 174.700 -0.048 0.000 0.756 8 T CA 1.809 63.879 62.100 -0.052 0.000 2.003 8 T CB -2.402 66.444 68.868 -0.038 0.000 1.833 8 T HN 3.296 nan 8.240 nan 0.000 0.898 9 S N -0.947 114.713 115.700 -0.067 0.000 4.074 9 S HA -0.047 4.296 4.470 -0.211 0.000 0.636 9 S C -2.353 172.189 174.600 -0.096 0.000 1.550 9 S CA 0.104 58.271 58.200 -0.055 0.000 1.877 9 S CB -1.171 62.020 63.200 -0.015 0.000 0.327 9 S HN 0.338 nan 8.310 nan 0.000 1.583 10 P HA 0.218 nan 4.420 nan 0.000 0.225 10 P C 1.430 178.780 177.300 0.084 0.000 1.156 10 P CA 1.377 64.523 63.100 0.076 0.000 0.787 10 P CB -0.909 30.862 31.700 0.118 0.000 0.802 11 I N -2.103 118.483 120.570 0.027 0.000 8.320 11 I HA -0.308 3.735 4.170 -0.211 0.000 0.114 11 I C 0.531 176.678 176.117 0.051 0.000 1.671 11 I CA 0.950 62.265 61.300 0.025 0.000 2.148 11 I CB -2.387 35.614 38.000 0.002 0.000 3.476 11 I HN 0.180 nan 8.210 nan 0.000 0.219 12 S N -0.266 115.464 115.700 0.051 0.000 2.814 12 S HA 0.564 4.908 4.470 -0.211 0.000 0.193 12 S C 0.155 174.794 174.600 0.066 0.000 0.786 12 S CA 0.931 59.163 58.200 0.052 0.000 0.913 12 S CB -0.349 62.872 63.200 0.035 0.000 1.543 12 S HN 2.355 nan 8.310 nan 0.000 0.552 13 A N -0.751 122.125 122.820 0.093 0.000 3.246 13 A HA -0.221 3.973 4.320 -0.211 0.000 0.224 13 A C 1.453 179.116 177.584 0.132 0.000 0.727 13 A CA 1.179 53.328 52.037 0.187 0.000 1.612 13 A CB -2.530 16.612 19.000 0.237 0.000 1.086 13 A HN 1.268 nan 8.150 nan 0.000 0.673 14 V N -0.510 119.441 119.914 0.061 0.000 2.408 14 V HA -0.496 3.498 4.120 -0.211 0.000 0.231 14 V C 2.220 178.301 176.094 -0.022 0.000 1.017 14 V CA 4.704 67.013 62.300 0.015 0.000 1.102 14 V CB -1.845 29.970 31.823 -0.014 0.000 0.904 14 V HN 2.732 nan 8.190 nan 0.000 0.489 15 T N -5.188 109.315 114.554 -0.086 0.000 5.256 15 T HA -0.171 4.053 4.350 -0.211 0.000 0.266 15 T C 0.994 175.613 174.700 -0.135 0.000 2.211 15 T CA 0.738 62.739 62.100 -0.164 0.000 3.795 15 T CB -2.655 66.100 68.868 -0.189 0.000 0.256 15 T HN 2.592 nan 8.240 nan 0.000 1.126 16 C N -1.729 117.498 119.300 -0.122 0.000 0.168 16 C HA -0.044 4.289 4.460 -0.211 0.000 0.017 16 C C -1.148 173.801 174.990 -0.068 0.000 0.171 16 C CA 0.472 59.417 59.018 -0.122 0.000 0.499 16 C CB -2.240 25.389 27.740 -0.185 0.000 3.212 16 C HN 0.755 nan 8.230 nan 0.000 1.118 17 P HA 0.415 nan 4.420 nan 0.000 0.342 17 P C -1.811 175.477 177.300 -0.020 0.000 1.397 17 P CA 0.800 63.888 63.100 -0.019 0.000 0.838 17 P CB -0.827 30.875 31.700 0.003 0.000 2.030 18 P HA 0.047 nan 4.420 nan 0.000 0.239 18 P C 1.090 178.384 177.300 -0.010 0.000 1.215 18 P CA 1.287 64.382 63.100 -0.008 0.000 0.654 18 P CB -0.794 30.904 31.700 -0.002 0.000 1.146 19 G N -1.557 107.241 108.800 -0.003 0.000 2.328 19 G HA2 -0.320 3.513 3.960 -0.211 0.000 0.256 19 G HA3 -0.320 3.513 3.960 -0.211 0.000 0.256 19 G C -0.065 174.831 174.900 -0.007 0.000 1.014 19 G CA 0.836 45.935 45.100 -0.002 0.000 0.620 19 G HN 0.495 nan 8.290 nan 0.000 0.530 20 E N -0.972 119.222 120.200 -0.011 0.000 2.266 20 E HA -0.048 4.175 4.350 -0.211 0.000 0.209 20 E C 0.203 176.794 176.600 -0.016 0.000 1.286 20 E CA 1.724 58.118 56.400 -0.011 0.000 0.677 20 E CB -1.867 27.830 29.700 -0.005 0.000 1.173 20 E HN 2.482 nan 8.360 nan 0.000 0.384 21 N N -0.217 118.466 118.700 -0.028 0.000 4.531 21 N HA -0.014 4.600 4.740 -0.211 0.000 0.353 21 N C -0.727 174.759 175.510 -0.040 0.000 2.091 21 N CA 0.026 53.053 53.050 -0.038 0.000 2.779 21 N CB -0.266 38.207 38.487 -0.023 0.000 0.397 21 N HN 0.838 nan 8.380 nan 0.000 0.649 22 L N -1.142 120.047 121.223 -0.056 0.000 0.584 22 L HA -0.005 4.209 4.340 -0.211 0.000 0.356 22 L C -1.506 175.321 176.870 -0.072 0.000 0.983 22 L CA 0.293 55.103 54.840 -0.049 0.000 1.223 22 L CB -0.526 41.523 42.059 -0.017 0.000 0.010 22 L HN 1.185 nan 8.230 nan 0.000 0.091 23 c N 3.275 121.831 118.600 -0.074 0.000 2.968 23 c HA 0.344 4.787 4.570 -0.211 0.000 0.389 23 c C -0.638 173.391 174.090 -0.103 0.000 1.068 23 c CA -0.736 55.513 56.329 -0.132 0.000 1.272 23 c CB 0.491 42.886 42.510 -0.193 0.000 1.711 23 c HN 0.671 nan 8.230 nan 0.000 0.501 24 Y N 2.397 122.668 120.300 -0.049 0.000 2.713 24 Y HA 0.379 4.844 4.550 -0.142 0.000 0.341 24 Y C 0.356 176.228 175.900 -0.048 0.000 1.167 24 Y CA -0.199 57.876 58.100 -0.041 0.000 1.503 24 Y CB 0.204 38.644 38.460 -0.034 0.000 1.199 24 Y HN 0.734 nan 8.280 nan 0.000 0.525 25 R N 5.494 126.080 120.500 0.143 0.000 2.265 25 R HA 0.560 4.773 4.340 -0.211 0.000 0.319 25 R C -1.291 175.119 176.300 0.183 0.000 1.006 25 R CA -0.720 55.406 56.100 0.044 0.000 0.880 25 R CB 0.749 31.001 30.300 -0.080 0.000 1.077 25 R HN 0.904 nan 8.270 nan 0.000 0.454 26 K N 4.439 124.967 120.400 0.214 0.000 2.532 26 K HA 0.424 4.618 4.320 -0.211 0.000 0.265 26 K C -1.565 175.188 176.600 0.254 0.000 0.948 26 K CA -0.783 55.671 56.287 0.278 0.000 0.842 26 K CB 1.338 34.019 32.500 0.301 0.000 1.392 26 K HN 0.675 nan 8.250 nan 0.000 0.436 27 M N 2.118 121.937 119.600 0.365 0.000 7.319 27 M HA -0.174 4.180 4.480 -0.211 0.000 0.156 27 M C -1.503 174.952 176.300 0.259 0.000 0.480 27 M CA 1.258 56.744 55.300 0.311 0.000 1.311 27 M CB -0.441 32.312 32.600 0.255 0.000 0.421 27 M HN 0.963 nan 8.290 nan 0.000 0.210 28 W N 0.773 122.055 121.300 -0.030 0.000 1.072 28 W HA 0.178 4.788 4.660 -0.084 0.000 0.138 28 W C -0.204 176.251 176.519 -0.106 0.000 0.594 28 W CA 0.457 57.771 57.345 -0.053 0.000 0.506 28 W CB -0.702 28.731 29.460 -0.046 0.000 0.565 28 W HN 1.327 nan 8.180 nan 0.000 0.445 29 c N 3.770 122.361 118.600 -0.015 0.000 2.683 29 c HA 0.389 4.832 4.570 -0.211 0.000 0.371 29 c C 1.271 175.148 174.090 -0.355 0.000 1.330 29 c CA 0.284 56.481 56.329 -0.219 0.000 1.664 29 c CB -2.199 40.171 42.510 -0.234 0.000 2.051 29 c HN 0.382 nan 8.230 nan 0.000 0.544 30 D N 2.863 123.037 120.400 -0.377 0.000 2.509 30 D HA -0.333 4.180 4.640 -0.211 0.000 0.589 30 D C 1.292 177.308 176.300 -0.473 0.000 0.894 30 D CA 2.932 56.602 54.000 -0.549 0.000 1.656 30 D CB -0.563 39.320 40.800 -1.527 0.000 0.253 30 D HN 1.023 nan 8.370 nan 0.000 0.470 31 A N -2.912 119.405 122.820 -0.838 0.000 2.399 31 A HA 0.257 4.451 4.320 -0.211 0.000 0.218 31 A C 0.737 178.279 177.584 -0.068 0.000 2.864 31 A CA 0.211 52.103 52.037 -0.241 0.000 1.547 31 A CB -0.659 18.385 19.000 0.072 0.000 0.283 31 A HN 0.271 nan 8.150 nan 0.000 0.542 32 F N -1.764 118.193 119.950 0.012 0.000 2.682 32 F HA 0.319 4.725 4.527 -0.202 0.000 0.308 32 F C 1.149 176.941 175.800 -0.014 0.000 1.093 32 F CA -1.033 56.968 58.000 0.002 0.000 1.244 32 F CB -1.297 37.707 39.000 0.006 0.000 1.052 32 F HN 0.110 nan 8.300 nan 0.000 0.573 33 c N 2.642 121.158 118.600 -0.140 0.000 3.467 33 c HA -0.211 4.233 4.570 -0.211 0.000 0.268 33 c C 1.970 176.058 174.090 -0.003 0.000 1.451 33 c CA 0.813 57.078 56.329 -0.107 0.000 2.039 33 c CB -2.874 39.574 42.510 -0.104 0.000 1.342 33 c HN 0.726 nan 8.230 nan 0.000 0.574 34 S N -1.101 114.656 115.700 0.095 0.000 2.685 34 S HA 0.444 4.788 4.470 -0.211 0.000 0.240 34 S C 0.284 174.921 174.600 0.063 0.000 0.967 34 S CA 0.679 58.947 58.200 0.113 0.000 1.009 34 S CB 0.098 63.415 63.200 0.195 0.000 0.776 34 S HN 1.240 nan 8.310 nan 0.000 0.467 35 S N 0.287 115.991 115.700 0.007 0.000 4.121 35 S HA -0.059 4.285 4.470 -0.211 0.000 0.643 35 S C 0.292 174.880 174.600 -0.019 0.000 1.211 35 S CA -0.063 58.126 58.200 -0.018 0.000 1.379 35 S CB -0.944 62.257 63.200 0.002 0.000 0.324 35 S HN 1.099 nan 8.310 nan 0.000 1.777 36 R N -0.531 119.954 120.500 -0.025 0.000 3.895 36 R HA -0.017 4.197 4.340 -0.211 0.000 0.431 36 R C 0.614 176.880 176.300 -0.057 0.000 0.241 36 R CA 1.526 57.618 56.100 -0.013 0.000 1.369 36 R CB -1.667 28.655 30.300 0.036 0.000 1.017 36 R HN 2.452 nan 8.270 nan 0.000 0.556 37 G N 0.707 109.500 108.800 -0.011 0.000 2.421 37 G HA2 0.149 3.982 3.960 -0.211 0.000 0.360 37 G HA3 0.149 3.982 3.960 -0.211 0.000 0.360 37 G C -0.453 174.523 174.900 0.126 0.000 1.219 37 G CA 0.164 45.251 45.100 -0.021 0.000 1.257 37 G HN 0.488 nan 8.290 nan 0.000 0.609 38 K N 0.960 121.446 120.400 0.144 0.000 2.625 38 K HA 0.329 4.522 4.320 -0.211 0.000 0.190 38 K C 0.419 177.092 176.600 0.121 0.000 1.174 38 K CA 0.528 56.922 56.287 0.178 0.000 1.103 38 K CB 1.024 33.620 32.500 0.159 0.000 0.900 38 K HN 1.122 nan 8.250 nan 0.000 0.540 39 V N 0.555 120.540 119.914 0.118 0.000 2.225 39 V HA 0.425 4.418 4.120 -0.211 0.000 0.264 39 V C -0.103 176.048 176.094 0.094 0.000 1.067 39 V CA -0.594 61.760 62.300 0.089 0.000 0.903 39 V CB 0.424 32.312 31.823 0.107 0.000 1.136 39 V HN 0.041 nan 8.190 nan 0.000 0.456 40 V N 2.360 122.309 119.914 0.058 0.000 3.488 40 V HA 0.753 4.747 4.120 -0.211 0.000 0.291 40 V C 0.894 177.007 176.094 0.031 0.000 1.163 40 V CA 0.458 62.793 62.300 0.058 0.000 0.971 40 V CB 1.608 33.415 31.823 -0.026 0.000 1.245 40 V HN 0.703 nan 8.190 nan 0.000 0.456 41 E N -0.232 119.993 120.200 0.043 0.000 2.475 41 E HA 0.243 4.466 4.350 -0.211 0.000 0.205 41 E C 0.844 177.416 176.600 -0.047 0.000 0.822 41 E CA 0.180 56.626 56.400 0.076 0.000 1.240 41 E CB 0.016 29.849 29.700 0.221 0.000 1.222 41 E HN 0.806 nan 8.360 nan 0.000 0.581 42 L N 0.783 121.958 121.223 -0.080 0.000 3.852 42 L HA -0.077 4.136 4.340 -0.211 0.000 0.340 42 L C 0.414 177.021 176.870 -0.439 0.000 0.980 42 L CA 1.079 55.749 54.840 -0.284 0.000 1.012 42 L CB -1.094 40.835 42.059 -0.215 0.000 1.632 42 L HN 0.368 nan 8.230 nan 0.000 0.473 43 G N 2.200 110.493 108.800 -0.845 0.000 4.000 43 G HA2 0.183 4.016 3.960 -0.211 0.000 0.260 43 G HA3 0.183 4.016 3.960 -0.211 0.000 0.260 43 G C 0.342 174.807 174.900 -0.725 0.000 1.047 43 G CA 0.413 45.160 45.100 -0.589 0.000 0.860 43 G HN 0.964 nan 8.290 nan 0.000 0.464 44 C N -0.488 118.010 119.300 -1.337 0.000 0.168 44 C HA 0.075 4.408 4.460 -0.211 0.000 0.018 44 C C 1.132 176.177 174.990 0.091 0.000 0.172 44 C CA 0.776 59.502 59.018 -0.486 0.000 0.500 44 C CB -0.548 27.081 27.740 -0.186 0.000 3.212 44 C HN 1.858 nan 8.230 nan 0.000 1.118 45 A N 3.494 126.586 122.820 0.453 0.000 2.758 45 A HA 0.809 5.003 4.320 -0.211 0.000 0.223 45 A C 0.492 178.156 177.584 0.134 0.000 0.877 45 A CA 1.595 53.801 52.037 0.282 0.000 1.152 45 A CB -0.222 18.965 19.000 0.312 0.000 1.239 45 A HN 3.093 nan 8.150 nan 0.000 0.470 46 A N -1.024 121.857 122.820 0.101 0.000 3.570 46 A HA 0.168 4.361 4.320 -0.211 0.000 0.192 46 A C 0.820 178.432 177.584 0.047 0.000 1.297 46 A CA 0.881 52.949 52.037 0.052 0.000 1.173 46 A CB -1.271 17.749 19.000 0.034 0.000 0.812 46 A HN 1.623 nan 8.150 nan 0.000 0.391 47 T N -0.082 114.499 114.554 0.045 0.000 3.697 47 T HA 0.436 4.660 4.350 -0.211 0.000 0.260 47 T C 0.237 174.965 174.700 0.046 0.000 0.998 47 T CA 1.513 63.635 62.100 0.035 0.000 1.128 47 T CB -0.986 67.892 68.868 0.016 0.000 1.082 47 T HN 2.516 nan 8.240 nan 0.000 0.541 48 c N 3.876 122.534 118.600 0.095 0.000 2.128 48 c HA -0.059 4.384 4.570 -0.211 0.000 0.211 48 c C -1.290 172.813 174.090 0.023 0.000 1.117 48 c CA -0.222 56.171 56.329 0.107 0.000 2.939 48 c CB -0.658 41.918 42.510 0.111 0.000 1.733 48 c HN 0.639 nan 8.230 nan 0.000 0.286 49 P HA 0.069 nan 4.420 nan 0.000 0.247 49 P C 1.148 178.415 177.300 -0.054 0.000 1.225 49 P CA 1.905 64.975 63.100 -0.051 0.000 0.768 49 P CB -0.096 31.556 31.700 -0.081 0.000 1.020 50 S N -1.563 114.111 115.700 -0.043 0.000 1.467 50 S HA -0.366 3.978 4.470 -0.211 0.000 0.243 50 S C 0.928 175.495 174.600 -0.056 0.000 0.713 50 S CA 1.769 59.953 58.200 -0.026 0.000 1.248 50 S CB -2.030 61.162 63.200 -0.013 0.000 1.485 50 S HN 0.358 nan 8.310 nan 0.000 0.508 51 K N -0.556 119.790 120.400 -0.091 0.000 4.398 51 K HA -0.126 4.067 4.320 -0.211 0.000 0.278 51 K C -0.202 176.362 176.600 -0.059 0.000 1.613 51 K CA 1.334 57.549 56.287 -0.120 0.000 0.649 51 K CB -1.531 30.853 32.500 -0.193 0.000 0.845 51 K HN 0.652 nan 8.250 nan 0.000 0.613 52 K N 0.873 121.247 120.400 -0.043 0.000 2.349 52 K HA 0.430 4.623 4.320 -0.211 0.000 0.243 52 K C -2.119 174.561 176.600 0.133 0.000 1.058 52 K CA -1.614 54.685 56.287 0.020 0.000 0.871 52 K CB 0.918 33.413 32.500 -0.008 0.000 1.337 52 K HN 0.243 nan 8.250 nan 0.000 0.469 53 P HA -0.054 nan 4.420 nan 0.000 0.209 53 P C -0.001 177.484 177.300 0.308 0.000 1.203 53 P CA 0.754 63.956 63.100 0.170 0.000 0.916 53 P CB -0.272 31.481 31.700 0.089 0.000 0.763 54 Y N 0.054 120.357 120.300 0.005 0.000 3.234 54 Y HA -0.373 4.033 4.550 -0.239 0.000 0.362 54 Y C 1.377 177.286 175.900 0.014 0.000 1.125 54 Y CA 0.696 58.800 58.100 0.007 0.000 1.281 54 Y CB -2.027 36.435 38.460 0.003 0.000 1.028 54 Y HN 0.032 nan 8.280 nan 0.000 0.601 55 E N 1.203 120.719 120.200 -1.139 0.000 2.165 55 E HA -0.234 3.990 4.350 -0.211 0.000 0.234 55 E C 0.228 176.339 176.600 -0.816 0.000 0.823 55 E CA 2.218 57.977 56.400 -1.069 0.000 1.059 55 E CB -0.613 28.405 29.700 -1.136 0.000 0.874 55 E HN 0.670 nan 8.360 nan 0.000 0.555 56 E N -0.113 119.620 120.200 -0.778 0.000 2.244 56 E HA 0.569 4.793 4.350 -0.211 0.000 0.266 56 E C -0.077 176.528 176.600 0.009 0.000 0.914 56 E CA -0.628 55.655 56.400 -0.194 0.000 0.794 56 E CB 2.202 31.966 29.700 0.107 0.000 1.210 56 E HN 0.180 nan 8.360 nan 0.000 0.414 57 V N -1.398 118.571 119.914 0.091 0.000 3.156 57 V HA 0.804 4.798 4.120 -0.211 0.000 0.306 57 V C -0.090 176.053 176.094 0.082 0.000 1.468 57 V CA -0.756 61.638 62.300 0.156 0.000 1.047 57 V CB 1.669 33.621 31.823 0.215 0.000 1.078 57 V HN 0.854 nan 8.190 nan 0.000 0.468 58 T N -1.536 113.065 114.554 0.079 0.000 2.686 58 T HA 0.453 4.677 4.350 -0.211 0.000 0.262 58 T C -2.330 172.401 174.700 0.051 0.000 2.116 58 T CA 0.485 62.611 62.100 0.044 0.000 0.935 58 T CB 0.830 69.700 68.868 0.004 0.000 2.261 58 T HN 1.797 nan 8.240 nan 0.000 0.392 59 c N 1.609 120.226 118.600 0.028 0.000 3.181 59 c HA 0.603 5.046 4.570 -0.211 0.000 0.414 59 c C 0.120 174.213 174.090 0.006 0.000 1.016 59 c CA -0.857 55.490 56.329 0.030 0.000 1.287 59 c CB -0.935 41.596 42.510 0.037 0.000 1.665 59 c HN 1.049 nan 8.230 nan 0.000 0.549 60 c N 1.918 120.512 118.600 -0.009 0.000 3.156 60 c HA 0.984 5.428 4.570 -0.211 0.000 0.376 60 c C 0.838 174.914 174.090 -0.024 0.000 2.688 60 c CA 0.745 57.061 56.329 -0.022 0.000 1.735 60 c CB 1.738 44.225 42.510 -0.039 0.000 2.823 60 c HN 1.523 nan 8.230 nan 0.000 0.483 61 S N -0.512 115.169 115.700 -0.032 0.000 4.667 61 S HA 0.005 4.349 4.470 -0.211 0.000 0.039 61 S C -0.437 174.148 174.600 -0.025 0.000 0.861 61 S CA 0.404 58.583 58.200 -0.034 0.000 0.888 61 S CB -1.464 61.723 63.200 -0.022 0.000 0.394 61 S HN 0.918 nan 8.310 nan 0.000 0.800 62 T N -0.027 114.512 114.554 -0.025 0.000 3.442 62 T HA 0.491 4.715 4.350 -0.211 0.000 0.295 62 T C 0.181 174.883 174.700 0.003 0.000 1.007 62 T CA 0.304 62.399 62.100 -0.008 0.000 0.962 62 T CB 0.427 69.292 68.868 -0.004 0.000 1.187 62 T HN 0.560 nan 8.240 nan 0.000 0.490 63 D N 1.070 121.464 120.400 -0.010 0.000 1.643 63 D HA -0.156 4.358 4.640 -0.211 0.000 0.227 63 D C 0.113 176.401 176.300 -0.020 0.000 1.028 63 D CA 1.763 55.785 54.000 0.037 0.000 1.202 63 D CB -0.696 40.161 40.800 0.094 0.000 1.422 63 D HN 0.671 nan 8.370 nan 0.000 0.710 64 K N -1.000 119.381 120.400 -0.033 0.000 2.999 64 K HA 0.529 4.722 4.320 -0.211 0.000 0.295 64 K C -1.730 174.841 176.600 -0.049 0.000 1.082 64 K CA 0.052 56.306 56.287 -0.055 0.000 0.816 64 K CB 1.059 33.578 32.500 0.032 0.000 1.492 64 K HN 0.142 nan 8.250 nan 0.000 0.362 65 c N 2.031 120.591 118.600 -0.067 0.000 2.311 65 c HA 0.204 4.648 4.570 -0.211 0.000 0.369 65 c C -1.488 172.528 174.090 -0.123 0.000 1.052 65 c CA 0.066 56.347 56.329 -0.079 0.000 0.580 65 c CB -1.725 40.748 42.510 -0.062 0.000 1.492 65 c HN 0.917 nan 8.230 nan 0.000 0.786 66 N N -1.399 117.224 118.700 -0.128 0.000 2.609 66 N HA 0.218 4.832 4.740 -0.211 0.000 0.251 66 N C -2.631 172.821 175.510 -0.095 0.000 1.526 66 N CA -0.679 52.266 53.050 -0.175 0.000 0.931 66 N CB 1.010 39.394 38.487 -0.171 0.000 1.460 66 N HN 0.195 nan 8.380 nan 0.000 0.526 67 P HA 0.248 nan 4.420 nan 0.000 0.342 67 P C -0.881 176.558 177.300 0.231 0.000 1.397 67 P CA 0.367 63.506 63.100 0.065 0.000 0.838 67 P CB 0.069 31.748 31.700 -0.034 0.000 2.030 68 H N -6.280 112.783 119.070 -0.010 0.000 3.253 68 H HA 0.289 4.736 4.556 -0.181 0.000 0.359 68 H C -3.081 172.338 175.328 0.151 0.000 1.524 68 H CA -1.473 54.646 56.048 0.119 0.000 1.703 68 H CB -1.201 28.610 29.762 0.081 0.000 2.608 68 H HN 0.120 nan 8.280 nan 0.000 0.416 69 P HA 0.196 nan 4.420 nan 0.000 0.318 69 P C 0.521 177.882 177.300 0.101 0.000 1.309 69 P CA -0.223 62.944 63.100 0.111 0.000 0.736 69 P CB 0.807 32.587 31.700 0.134 0.000 1.440 70 K N -2.020 118.419 120.400 0.065 0.000 8.153 70 K HA -0.360 3.834 4.320 -0.211 0.000 0.389 70 K C 0.934 177.572 176.600 0.063 0.000 0.556 70 K CA 2.481 58.805 56.287 0.061 0.000 1.356 70 K CB -1.514 31.031 32.500 0.074 0.000 0.798 70 K HN 0.707 nan 8.250 nan 0.000 1.027 71 Q N -1.947 117.922 119.800 0.114 0.000 0.779 71 Q HA -0.214 3.999 4.340 -0.211 0.000 0.325 71 Q C -1.035 175.017 176.000 0.086 0.000 1.064 71 Q CA 1.580 57.461 55.803 0.131 0.000 0.456 71 Q CB -0.281 28.500 28.738 0.071 0.000 5.212 71 Q HN 0.473 nan 8.270 nan 0.000 0.389 72 R N 0.936 121.481 120.500 0.075 0.000 2.508 72 R HA 0.271 4.485 4.340 -0.211 0.000 0.283 72 R C -2.426 173.898 176.300 0.041 0.000 1.120 72 R CA -1.380 54.752 56.100 0.054 0.000 0.958 72 R CB 1.305 31.639 30.300 0.057 0.000 1.215 72 R HN 0.412 nan 8.270 nan 0.000 0.427 73 P HA 0.212 nan 4.420 nan 0.000 0.246 73 P C -0.049 177.263 177.300 0.021 0.000 1.686 73 P CA 0.115 63.227 63.100 0.020 0.000 0.867 73 P CB 0.263 31.971 31.700 0.014 0.000 1.733 74 G N 0.000 108.816 108.800 0.027 0.000 0.000 74 G HA2 0.000 3.834 3.960 -0.211 0.000 0.000 74 G HA3 0.000 3.834 3.960 -0.211 0.000 0.000 74 G CA 0.000 45.114 45.100 0.024 0.000 0.000 74 G HN 0.000 nan 8.290 nan 0.000 0.000