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 2otj_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.641 174.600 0.069 0.000 1.055 1 S CA 0.000 58.209 58.200 0.016 0.000 1.107 1 S CB 0.000 63.159 63.200 -0.068 0.000 0.593 2 W N 3.601 124.898 121.300 -0.005 0.000 2.316 2 W HA 0.611 5.271 4.660 -0.000 0.000 0.321 2 W C -0.933 175.580 176.519 -0.011 0.000 1.203 2 W CA -0.390 56.952 57.345 -0.005 0.000 1.214 2 W CB 0.141 29.600 29.460 -0.002 0.000 1.169 2 W HN 0.485 nan 8.180 nan 0.000 0.561 3 D N 1.858 122.422 120.400 0.273 0.000 2.193 3 D HA 0.168 4.808 4.640 0.000 0.000 0.249 3 D C 1.166 177.652 176.300 0.310 0.000 1.034 3 D CA -0.556 53.526 54.000 0.136 0.000 0.902 3 D CB 2.920 43.770 40.800 0.084 0.000 1.182 3 D HN 0.130 nan 8.370 nan 0.000 0.436 4 V N 1.424 121.432 119.914 0.157 0.000 2.283 4 V HA -0.093 4.027 4.120 0.000 0.000 0.243 4 V C 1.235 177.401 176.094 0.119 0.000 1.039 4 V CA 0.984 63.416 62.300 0.220 0.000 1.016 4 V CB -0.142 31.729 31.823 0.080 0.000 0.650 4 V HN 0.481 nan 8.190 nan 0.000 0.449 5 I N 0.621 121.205 120.570 0.023 0.000 2.301 5 I HA 0.152 4.322 4.170 0.000 0.000 0.292 5 I C 1.126 177.267 176.117 0.041 0.000 1.046 5 I CA 0.063 61.347 61.300 -0.026 0.000 1.282 5 I CB 1.123 39.033 38.000 -0.150 0.000 1.409 5 I HN 0.127 nan 8.210 nan 0.000 0.484 6 K N 4.446 124.877 120.400 0.052 0.000 2.021 6 K HA 0.034 4.354 4.320 0.000 0.000 0.205 6 K C -0.193 176.531 176.600 0.207 0.000 1.047 6 K CA 0.979 57.329 56.287 0.106 0.000 0.943 6 K CB 0.147 32.692 32.500 0.076 0.000 0.725 6 K HN 0.802 nan 8.250 nan 0.000 0.439 7 H N -3.576 115.609 119.070 0.192 0.000 2.951 7 H HA 0.287 4.843 4.556 0.000 0.000 0.292 7 H C -3.248 172.286 175.328 0.343 0.000 1.412 7 H CA -1.949 54.236 56.048 0.228 0.000 1.206 7 H CB 0.590 30.437 29.762 0.141 0.000 1.862 7 H HN -0.252 nan 8.280 nan 0.000 0.502 8 P HA 0.090 nan 4.420 nan 0.000 0.276 8 P C -0.720 176.697 177.300 0.196 0.000 1.230 8 P CA -0.039 63.193 63.100 0.221 0.000 0.776 8 P CB 0.335 32.107 31.700 0.120 0.000 0.888 9 H N 3.819 122.851 119.070 -0.063 0.000 2.820 9 H HA 0.258 4.814 4.556 0.000 0.000 0.278 9 H C -0.931 174.358 175.328 -0.065 0.000 1.142 9 H CA -0.278 55.764 56.048 -0.012 0.000 1.346 9 H CB 0.364 30.093 29.762 -0.055 0.000 1.438 9 H HN 0.108 nan 8.280 nan 0.000 0.473 10 V N 6.787 126.600 119.914 -0.169 0.000 2.311 10 V HA 0.427 4.547 4.120 0.000 0.000 0.275 10 V C -0.442 175.545 176.094 -0.180 0.000 1.022 10 V CA 0.084 62.302 62.300 -0.137 0.000 0.830 10 V CB 0.970 32.738 31.823 -0.092 0.000 1.012 10 V HN 0.938 nan 8.190 nan 0.000 0.452 11 T N 1.605 116.089 114.554 -0.115 0.000 2.812 11 T HA 0.532 4.882 4.350 0.000 0.000 0.294 11 T C 0.625 175.296 174.700 -0.048 0.000 1.159 11 T CA -0.128 61.922 62.100 -0.083 0.000 1.008 11 T CB 1.730 70.576 68.868 -0.038 0.000 1.289 11 T HN 0.463 nan 8.240 nan 0.000 0.514 12 E N 0.610 120.788 120.200 -0.037 0.000 2.085 12 E HA -0.113 4.237 4.350 0.000 0.000 0.194 12 E C 1.911 178.486 176.600 -0.042 0.000 0.994 12 E CA 1.384 57.760 56.400 -0.040 0.000 0.801 12 E CB -0.133 29.552 29.700 -0.024 0.000 0.743 12 E HN 0.712 nan 8.360 nan 0.000 0.453 13 K N 0.537 120.930 120.400 -0.012 0.000 2.097 13 K HA -0.017 4.303 4.320 0.000 0.000 0.205 13 K C 2.134 178.718 176.600 -0.028 0.000 1.050 13 K CA 0.992 57.274 56.287 -0.009 0.000 0.938 13 K CB -0.133 32.378 32.500 0.018 0.000 0.718 13 K HN 0.165 nan 8.250 nan 0.000 0.442 14 A N 1.105 123.920 122.820 -0.009 0.000 1.940 14 A HA -0.170 4.150 4.320 0.000 0.000 0.219 14 A C 2.051 179.576 177.584 -0.098 0.000 1.176 14 A CA 1.454 53.474 52.037 -0.029 0.000 0.631 14 A CB -0.370 18.640 19.000 0.018 0.000 0.814 14 A HN 0.271 nan 8.150 nan 0.000 0.446 15 M N 0.015 119.545 119.600 -0.117 0.000 2.099 15 M HA -0.078 4.402 4.480 0.000 0.000 0.262 15 M C 1.695 177.837 176.300 -0.264 0.000 1.067 15 M CA 1.125 56.322 55.300 -0.173 0.000 1.124 15 M CB -1.825 30.678 32.600 -0.162 0.000 1.353 15 M HN 0.366 nan 8.290 nan 0.000 0.410 16 N N 1.321 119.862 118.700 -0.266 0.000 2.094 16 N HA -0.174 4.566 4.740 0.000 0.000 0.191 16 N C 1.242 176.599 175.510 -0.254 0.000 1.023 16 N CA 1.512 54.331 53.050 -0.384 0.000 0.857 16 N CB -0.476 37.931 38.487 -0.133 0.000 1.013 16 N HN 0.334 nan 8.380 nan 0.000 0.426 17 D N 0.150 120.476 120.400 -0.123 0.000 2.178 17 D HA -0.080 4.560 4.640 0.000 0.000 0.202 17 D C 1.930 178.181 176.300 -0.082 0.000 0.974 17 D CA 0.436 54.400 54.000 -0.060 0.000 0.841 17 D CB -0.118 40.651 40.800 -0.051 0.000 0.953 17 D HN 0.299 nan 8.370 nan 0.000 0.478 18 M N 0.162 119.679 119.600 -0.138 0.000 2.160 18 M HA -0.124 4.356 4.480 0.000 0.000 0.264 18 M C 0.866 177.089 176.300 -0.128 0.000 1.073 18 M CA 1.441 56.664 55.300 -0.129 0.000 1.142 18 M CB 0.264 32.775 32.600 -0.149 0.000 1.358 18 M HN -0.223 nan 8.290 nan 0.000 0.422 19 D N -0.152 120.101 120.400 -0.245 0.000 2.137 19 D HA -0.048 4.592 4.640 0.000 0.000 0.202 19 D C 1.656 177.959 176.300 0.005 0.000 0.970 19 D CA 1.465 55.316 54.000 -0.249 0.000 0.837 19 D CB -0.162 40.292 40.800 -0.577 0.000 0.981 19 D HN 0.472 nan 8.370 nan 0.000 0.475 20 F N -0.239 119.702 119.950 -0.016 0.000 2.656 20 F HA 0.210 4.737 4.527 0.000 0.000 0.291 20 F C 1.952 177.745 175.800 -0.012 0.000 1.122 20 F CA 0.018 58.011 58.000 -0.012 0.000 1.427 20 F CB 0.497 39.490 39.000 -0.011 0.000 1.125 20 F HN -0.198 nan 8.300 nan 0.000 0.583 21 Q N -0.364 119.522 119.800 0.142 0.000 2.164 21 Q HA 0.084 4.424 4.340 0.000 0.000 0.226 21 Q C -0.307 175.716 176.000 0.039 0.000 0.813 21 Q CA -0.156 55.695 55.803 0.080 0.000 0.978 21 Q CB 0.656 29.433 28.738 0.065 0.000 1.149 21 Q HN 0.147 nan 8.270 nan 0.000 0.489 22 N N 1.749 120.462 118.700 0.022 0.000 2.756 22 N HA -0.154 4.586 4.740 0.000 0.000 0.248 22 N C -1.610 173.895 175.510 -0.010 0.000 1.062 22 N CA 0.818 53.870 53.050 0.003 0.000 0.696 22 N CB -0.606 37.891 38.487 0.016 0.000 0.946 22 N HN 0.141 nan 8.380 nan 0.000 0.548 23 K N 0.448 120.830 120.400 -0.030 0.000 2.345 23 K HA 0.518 4.838 4.320 0.000 0.000 0.255 23 K C -0.393 176.149 176.600 -0.097 0.000 0.934 23 K CA -0.674 55.589 56.287 -0.041 0.000 0.801 23 K CB 1.522 34.004 32.500 -0.030 0.000 1.137 23 K HN 0.077 nan 8.250 nan 0.000 0.424 24 L N 2.882 124.034 121.223 -0.119 0.000 2.317 24 L HA 0.372 4.712 4.340 0.000 0.000 0.281 24 L C -0.195 176.443 176.870 -0.387 0.000 1.024 24 L CA -0.724 53.939 54.840 -0.294 0.000 0.810 24 L CB 1.599 43.476 42.059 -0.305 0.000 1.240 24 L HN 0.454 nan 8.230 nan 0.000 0.427 25 Q N 2.560 122.054 119.800 -0.511 0.000 2.282 25 Q HA 0.613 4.953 4.340 0.000 0.000 0.260 25 Q C -1.510 174.126 176.000 -0.607 0.000 0.964 25 Q CA -0.394 55.183 55.803 -0.377 0.000 0.880 25 Q CB 2.274 30.911 28.738 -0.167 0.000 1.286 25 Q HN 0.365 nan 8.270 nan 0.000 0.445 26 F N 0.056 119.999 119.950 -0.011 0.000 2.588 26 F HA 0.629 5.156 4.527 0.000 0.000 0.314 26 F C -0.314 175.438 175.800 -0.080 0.000 1.069 26 F CA -1.164 56.824 58.000 -0.020 0.000 0.931 26 F CB 1.659 40.657 39.000 -0.005 0.000 1.260 26 F HN 0.487 nan 8.300 nan 0.000 0.465 27 A N 2.270 125.111 122.820 0.036 0.000 2.253 27 A HA 0.722 5.042 4.320 0.000 0.000 0.316 27 A C -0.625 176.918 177.584 -0.068 0.000 1.327 27 A CA -0.504 51.462 52.037 -0.120 0.000 0.917 27 A CB 0.144 18.865 19.000 -0.464 0.000 1.162 27 A HN 0.764 nan 8.150 nan 0.000 0.535 28 V N -0.042 119.868 119.914 -0.006 0.000 3.166 28 V HA 0.556 4.676 4.120 0.000 0.000 0.317 28 V C -0.033 176.059 176.094 -0.004 0.000 1.136 28 V CA -1.125 61.185 62.300 0.017 0.000 1.035 28 V CB 1.573 33.422 31.823 0.044 0.000 1.110 28 V HN 0.730 nan 8.190 nan 0.000 0.450 29 D N 1.901 122.310 120.400 0.014 0.000 2.343 29 D HA 0.027 4.667 4.640 0.000 0.000 0.255 29 D C 0.771 176.957 176.300 -0.191 0.000 1.187 29 D CA 0.282 54.216 54.000 -0.110 0.000 0.875 29 D CB 1.241 41.957 40.800 -0.141 0.000 1.136 29 D HN 0.870 nan 8.370 nan 0.000 0.469 30 D N 3.443 123.721 120.400 -0.205 0.000 2.411 30 D HA -0.189 4.451 4.640 0.000 0.000 0.226 30 D C 0.812 176.983 176.300 -0.215 0.000 0.988 30 D CA 0.461 54.359 54.000 -0.170 0.000 0.938 30 D CB 0.045 40.767 40.800 -0.130 0.000 0.883 30 D HN 0.440 nan 8.370 nan 0.000 0.525 31 R N 0.062 120.321 120.500 -0.402 0.000 2.362 31 R HA 0.316 4.656 4.340 0.000 0.000 0.227 31 R C 0.700 176.960 176.300 -0.066 0.000 0.905 31 R CA -0.038 55.853 56.100 -0.349 0.000 1.067 31 R CB 0.683 30.561 30.300 -0.703 0.000 1.078 31 R HN 0.060 nan 8.270 nan 0.000 0.516 32 A N 1.866 124.686 122.820 -0.001 0.000 2.328 32 A HA 0.339 4.659 4.320 0.000 0.000 0.284 32 A C 0.499 178.149 177.584 0.109 0.000 1.160 32 A CA -0.446 51.723 52.037 0.221 0.000 0.818 32 A CB 0.553 19.711 19.000 0.264 0.000 1.087 32 A HN 0.272 nan 8.150 nan 0.000 0.504 33 S N 2.457 118.225 115.700 0.114 0.000 2.655 33 S HA 0.272 4.742 4.470 0.000 0.000 0.265 33 S C 0.910 175.543 174.600 0.055 0.000 1.240 33 S CA -0.217 58.023 58.200 0.067 0.000 0.986 33 S CB 0.754 63.990 63.200 0.060 0.000 0.985 33 S HN 0.656 nan 8.310 nan 0.000 0.562 34 K N 0.688 121.112 120.400 0.040 0.000 2.063 34 K HA -0.070 4.250 4.320 0.000 0.000 0.208 34 K C 2.265 178.886 176.600 0.035 0.000 1.048 34 K CA 1.464 57.773 56.287 0.036 0.000 0.928 34 K CB -1.012 31.504 32.500 0.028 0.000 0.713 34 K HN 0.814 nan 8.250 nan 0.000 0.442 35 G N 1.451 110.270 108.800 0.031 0.000 2.418 35 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 35 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 35 G C 1.164 176.078 174.900 0.022 0.000 1.158 35 G CA 0.743 45.857 45.100 0.025 0.000 0.771 35 G HN 0.347 nan 8.290 nan 0.000 0.545 36 E N -0.070 120.150 120.200 0.034 0.000 2.152 36 E HA -0.033 4.317 4.350 0.000 0.000 0.192 36 E C 2.660 179.275 176.600 0.025 0.000 0.983 36 E CA 0.627 57.044 56.400 0.029 0.000 0.818 36 E CB -0.021 29.718 29.700 0.066 0.000 0.758 36 E HN 0.324 nan 8.360 nan 0.000 0.467 37 V N 1.421 121.358 119.914 0.038 0.000 2.453 37 V HA -0.218 3.902 4.120 0.000 0.000 0.247 37 V C 2.292 178.391 176.094 0.009 0.000 1.048 37 V CA 1.650 63.964 62.300 0.024 0.000 1.049 37 V CB -0.581 31.268 31.823 0.044 0.000 0.672 37 V HN 0.288 nan 8.190 nan 0.000 0.457 38 A N 0.358 123.191 122.820 0.022 0.000 1.845 38 A HA -0.254 4.066 4.320 0.000 0.000 0.215 38 A C 2.018 179.610 177.584 0.013 0.000 1.195 38 A CA 2.098 54.150 52.037 0.026 0.000 0.616 38 A CB -0.782 18.234 19.000 0.027 0.000 0.832 38 A HN 0.515 nan 8.150 nan 0.000 0.443 39 D N 0.191 120.592 120.400 0.002 0.000 2.106 39 D HA -0.147 4.493 4.640 0.000 0.000 0.191 39 D C 2.252 178.536 176.300 -0.026 0.000 0.997 39 D CA 1.823 55.816 54.000 -0.011 0.000 0.834 39 D CB -0.732 40.056 40.800 -0.020 0.000 0.956 39 D HN 0.427 nan 8.370 nan 0.000 0.448 40 A N 0.770 123.565 122.820 -0.043 0.000 1.917 40 A HA -0.204 4.116 4.320 0.000 0.000 0.219 40 A C 2.603 180.138 177.584 -0.081 0.000 1.182 40 A CA 1.862 53.853 52.037 -0.076 0.000 0.633 40 A CB -0.912 18.037 19.000 -0.085 0.000 0.819 40 A HN 0.177 nan 8.150 nan 0.000 0.448 41 V N 0.102 119.989 119.914 -0.045 0.000 2.343 41 V HA -0.284 3.836 4.120 0.000 0.000 0.247 41 V C 2.418 178.600 176.094 0.146 0.000 1.051 41 V CA 2.330 64.663 62.300 0.056 0.000 1.036 41 V CB -0.915 30.940 31.823 0.054 0.000 0.654 41 V HN 0.664 nan 8.190 nan 0.000 0.451 42 E N 0.148 120.389 120.200 0.069 0.000 2.028 42 E HA -0.235 4.115 4.350 0.000 0.000 0.191 42 E C 2.159 178.773 176.600 0.023 0.000 0.988 42 E CA 1.442 57.880 56.400 0.064 0.000 0.799 42 E CB -0.221 29.500 29.700 0.035 0.000 0.755 42 E HN 0.686 nan 8.360 nan 0.000 0.447 43 E N 0.446 120.632 120.200 -0.023 0.000 2.333 43 E HA -0.152 4.198 4.350 0.000 0.000 0.198 43 E C 2.006 178.537 176.600 -0.115 0.000 1.007 43 E CA 0.564 56.929 56.400 -0.058 0.000 0.845 43 E CB 0.129 29.790 29.700 -0.066 0.000 0.766 43 E HN 0.154 nan 8.360 nan 0.000 0.507 44 Q N -1.172 118.513 119.800 -0.191 0.000 2.396 44 Q HA 0.041 4.382 4.340 0.000 0.000 0.220 44 Q C 0.698 176.372 176.000 -0.544 0.000 0.900 44 Q CA 0.791 56.339 55.803 -0.425 0.000 0.925 44 Q CB 0.586 28.925 28.738 -0.666 0.000 1.065 44 Q HN 0.463 nan 8.270 nan 0.000 0.535 45 Y N -0.369 119.926 120.300 -0.007 0.000 2.527 45 Y HA 0.162 4.712 4.550 0.000 0.000 0.247 45 Y C -0.133 175.778 175.900 0.018 0.000 1.138 45 Y CA -0.595 57.516 58.100 0.019 0.000 1.228 45 Y CB 0.994 39.483 38.460 0.048 0.000 1.252 45 Y HN -0.039 nan 8.280 nan 0.000 0.531 46 D N 1.967 122.435 120.400 0.113 0.000 3.133 46 D HA -0.127 4.513 4.640 0.000 0.000 0.239 46 D C -0.960 175.394 176.300 0.090 0.000 1.136 46 D CA 1.010 55.054 54.000 0.075 0.000 0.898 46 D CB -0.751 40.080 40.800 0.052 0.000 0.959 46 D HN 0.235 nan 8.370 nan 0.000 0.415 47 V N -1.250 118.721 119.914 0.093 0.000 3.206 47 V HA 0.754 4.874 4.120 0.000 0.000 0.305 47 V C 0.186 176.317 176.094 0.062 0.000 1.257 47 V CA -0.796 61.551 62.300 0.079 0.000 1.057 47 V CB 2.234 34.114 31.823 0.095 0.000 1.075 47 V HN 0.100 nan 8.190 nan 0.000 0.443 48 T N 1.750 116.333 114.554 0.049 0.000 2.801 48 T HA 0.536 4.886 4.350 0.000 0.000 0.306 48 T C -0.210 174.515 174.700 0.043 0.000 1.020 48 T CA -0.178 61.946 62.100 0.040 0.000 0.948 48 T CB 0.932 69.818 68.868 0.030 0.000 0.962 48 T HN 0.675 nan 8.240 nan 0.000 0.465 49 V N 4.536 124.478 119.914 0.046 0.000 2.508 49 V HA 0.126 4.246 4.120 0.000 0.000 0.281 49 V C 1.207 177.323 176.094 0.037 0.000 1.041 49 V CA 0.001 62.331 62.300 0.049 0.000 1.016 49 V CB 1.091 32.947 31.823 0.055 0.000 0.984 49 V HN 0.822 nan 8.190 nan 0.000 0.478 50 E N 2.731 122.952 120.200 0.035 0.000 2.132 50 E HA 0.102 4.452 4.350 0.000 0.000 0.193 50 E C 0.575 177.191 176.600 0.027 0.000 0.951 50 E CA 0.492 56.908 56.400 0.028 0.000 0.843 50 E CB 0.571 30.286 29.700 0.025 0.000 0.807 50 E HN 0.764 nan 8.360 nan 0.000 0.467 51 Q N -0.112 119.707 119.800 0.031 0.000 2.418 51 Q HA 0.458 4.798 4.340 0.000 0.000 0.282 51 Q C -1.856 174.166 176.000 0.036 0.000 1.044 51 Q CA -0.482 55.338 55.803 0.029 0.000 0.813 51 Q CB 2.587 31.339 28.738 0.023 0.000 1.428 51 Q HN -0.134 nan 8.270 nan 0.000 0.402 52 V N 3.245 123.179 119.914 0.034 0.000 2.577 52 V HA 0.503 4.623 4.120 0.000 0.000 0.303 52 V C -0.921 175.190 176.094 0.029 0.000 1.042 52 V CA -0.717 61.608 62.300 0.041 0.000 0.872 52 V CB 2.030 33.881 31.823 0.047 0.000 0.998 52 V HN 0.768 nan 8.190 nan 0.000 0.423 53 N N 2.492 121.206 118.700 0.025 0.000 2.354 53 N HA 0.617 5.357 4.740 0.000 0.000 0.287 53 N C -0.547 174.968 175.510 0.007 0.000 1.016 53 N CA -0.360 52.697 53.050 0.012 0.000 0.871 53 N CB 2.764 41.254 38.487 0.004 0.000 1.299 53 N HN 0.789 nan 8.380 nan 0.000 0.482 54 T N -0.865 113.691 114.554 0.003 0.000 2.950 54 T HA 0.510 4.860 4.350 0.000 0.000 0.288 54 T C -0.498 174.192 174.700 -0.016 0.000 1.035 54 T CA -0.755 61.343 62.100 -0.004 0.000 1.028 54 T CB 2.614 71.484 68.868 0.003 0.000 1.109 54 T HN 0.506 nan 8.240 nan 0.000 0.514 55 Q N 0.681 120.465 119.800 -0.026 0.000 2.403 55 Q HA 0.234 4.574 4.340 0.000 0.000 0.267 55 Q C -1.821 174.158 176.000 -0.035 0.000 0.991 55 Q CA -0.721 55.063 55.803 -0.031 0.000 0.906 55 Q CB 1.685 30.398 28.738 -0.042 0.000 1.422 55 Q HN 0.716 nan 8.270 nan 0.000 0.400 56 N N 2.661 121.344 118.700 -0.029 0.000 2.469 56 N HA 0.171 4.911 4.740 0.000 0.000 0.239 56 N C -0.820 174.674 175.510 -0.026 0.000 1.053 56 N CA 0.145 53.178 53.050 -0.029 0.000 0.937 56 N CB 1.439 39.910 38.487 -0.027 0.000 1.163 56 N HN 0.522 nan 8.380 nan 0.000 0.509 57 T N 2.227 116.765 114.554 -0.027 0.000 2.900 57 T HA 0.064 4.414 4.350 0.000 0.000 0.307 57 T C 1.786 176.483 174.700 -0.006 0.000 1.065 57 T CA -0.092 61.997 62.100 -0.017 0.000 1.105 57 T CB 0.557 69.415 68.868 -0.016 0.000 0.979 57 T HN 0.244 nan 8.240 nan 0.000 0.544 58 M N 2.133 121.734 119.600 0.001 0.000 2.696 58 M HA 0.062 4.542 4.480 0.000 0.000 0.220 58 M C 0.200 176.507 176.300 0.012 0.000 1.133 58 M CA 0.582 55.884 55.300 0.005 0.000 1.016 58 M CB -0.926 31.678 32.600 0.006 0.000 1.740 58 M HN 0.432 nan 8.290 nan 0.000 0.502 59 D N -0.708 119.702 120.400 0.018 0.000 2.431 59 D HA 0.313 4.953 4.640 0.000 0.000 0.213 59 D C 1.481 177.793 176.300 0.020 0.000 1.130 59 D CA 0.564 54.581 54.000 0.028 0.000 0.834 59 D CB 0.606 41.437 40.800 0.052 0.000 0.985 59 D HN 0.451 nan 8.370 nan 0.000 0.504 60 G N 0.865 109.668 108.800 0.006 0.000 2.179 60 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 60 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 60 G C 0.289 175.181 174.900 -0.012 0.000 0.977 60 G CA 0.231 45.328 45.100 -0.005 0.000 0.641 60 G HN 0.403 nan 8.290 nan 0.000 0.533 61 E N -0.314 119.885 120.200 -0.001 0.000 2.243 61 E HA 0.601 4.951 4.350 0.000 0.000 0.260 61 E C -0.210 176.377 176.600 -0.023 0.000 0.985 61 E CA -0.951 55.444 56.400 -0.008 0.000 0.858 61 E CB 1.456 31.170 29.700 0.024 0.000 1.210 61 E HN 0.177 nan 8.360 nan 0.000 0.411 62 K N 1.625 122.005 120.400 -0.033 0.000 2.235 62 K HA 0.210 4.530 4.320 0.000 0.000 0.266 62 K C -0.969 175.609 176.600 -0.036 0.000 0.980 62 K CA -0.521 55.745 56.287 -0.036 0.000 0.849 62 K CB 1.078 33.556 32.500 -0.037 0.000 1.098 62 K HN 0.297 nan 8.250 nan 0.000 0.445 63 K N 2.823 123.188 120.400 -0.059 0.000 2.185 63 K HA 0.477 4.797 4.320 0.000 0.000 0.269 63 K C -1.513 175.058 176.600 -0.049 0.000 0.987 63 K CA -0.550 55.680 56.287 -0.095 0.000 0.865 63 K CB 1.569 33.942 32.500 -0.211 0.000 1.090 63 K HN 0.631 nan 8.250 nan 0.000 0.450 64 A N 3.609 126.430 122.820 0.001 0.000 2.343 64 A HA 0.488 4.808 4.320 0.000 0.000 0.316 64 A C -1.163 176.450 177.584 0.049 0.000 1.104 64 A CA -0.785 51.280 52.037 0.046 0.000 0.768 64 A CB 1.459 20.522 19.000 0.105 0.000 1.213 64 A HN 0.476 nan 8.150 nan 0.000 0.456 65 V N 3.475 123.402 119.914 0.022 0.000 2.318 65 V HA 0.323 4.443 4.120 0.000 0.000 0.271 65 V C -0.251 175.869 176.094 0.043 0.000 1.030 65 V CA -0.440 61.863 62.300 0.004 0.000 0.844 65 V CB 0.926 32.739 31.823 -0.018 0.000 1.015 65 V HN 0.587 nan 8.190 nan 0.000 0.460 66 V N 5.741 125.700 119.914 0.075 0.000 2.350 66 V HA 0.447 4.567 4.120 0.000 0.000 0.276 66 V C 0.371 176.500 176.094 0.057 0.000 1.028 66 V CA -0.655 61.706 62.300 0.101 0.000 0.860 66 V CB 1.408 33.356 31.823 0.209 0.000 0.990 66 V HN 0.823 nan 8.190 nan 0.000 0.453 67 R N 4.796 125.322 120.500 0.044 0.000 2.221 67 R HA 0.590 4.930 4.340 0.000 0.000 0.327 67 R C -0.789 175.532 176.300 0.036 0.000 1.033 67 R CA -0.500 55.617 56.100 0.029 0.000 0.887 67 R CB 0.717 31.031 30.300 0.024 0.000 1.057 67 R HN 0.675 nan 8.270 nan 0.000 0.455 68 L N 2.273 123.514 121.223 0.030 0.000 2.439 68 L HA 0.338 4.678 4.340 0.000 0.000 0.259 68 L C 0.756 177.642 176.870 0.027 0.000 1.129 68 L CA -0.670 54.189 54.840 0.032 0.000 0.803 68 L CB 1.487 43.563 42.059 0.027 0.000 1.161 68 L HN 0.723 nan 8.230 nan 0.000 0.462 69 S N -0.894 114.822 115.700 0.027 0.000 2.632 69 S HA 0.130 4.600 4.470 0.000 0.000 0.267 69 S C 0.678 175.291 174.600 0.021 0.000 1.276 69 S CA -0.670 57.544 58.200 0.023 0.000 0.998 69 S CB 0.977 64.190 63.200 0.023 0.000 0.953 69 S HN 0.656 nan 8.310 nan 0.000 0.547 70 E N 0.507 120.719 120.200 0.019 0.000 2.267 70 E HA -0.186 4.164 4.350 0.000 0.000 0.197 70 E C 0.902 177.513 176.600 0.018 0.000 0.998 70 E CA 1.415 57.826 56.400 0.018 0.000 0.830 70 E CB -0.284 29.426 29.700 0.016 0.000 0.751 70 E HN 0.708 nan 8.360 nan 0.000 0.491 71 D N 0.829 121.240 120.400 0.018 0.000 2.117 71 D HA -0.079 4.561 4.640 0.000 0.000 0.197 71 D C 0.138 176.451 176.300 0.020 0.000 0.987 71 D CA 1.019 55.031 54.000 0.019 0.000 0.829 71 D CB 0.143 40.955 40.800 0.020 0.000 0.961 71 D HN 0.132 nan 8.370 nan 0.000 0.460 72 D N 0.282 120.696 120.400 0.022 0.000 2.193 72 D HA 0.212 4.852 4.640 0.000 0.000 0.249 72 D C -0.763 175.546 176.300 0.016 0.000 1.034 72 D CA -0.288 53.726 54.000 0.023 0.000 0.902 72 D CB 1.564 42.382 40.800 0.030 0.000 1.182 72 D HN -0.072 nan 8.370 nan 0.000 0.436 73 D N -0.349 120.058 120.400 0.012 0.000 2.414 73 D HA 0.406 5.046 4.640 0.000 0.000 0.232 73 D C 0.693 176.987 176.300 -0.010 0.000 1.070 73 D CA -0.672 53.331 54.000 0.004 0.000 0.839 73 D CB 1.511 42.315 40.800 0.007 0.000 1.079 73 D HN 0.289 nan 8.370 nan 0.000 0.521 74 A N 3.613 126.421 122.820 -0.021 0.000 1.892 74 A HA -0.279 4.041 4.320 0.000 0.000 0.218 74 A C 1.840 179.388 177.584 -0.060 0.000 1.188 74 A CA 1.620 53.627 52.037 -0.049 0.000 0.631 74 A CB -0.613 18.352 19.000 -0.058 0.000 0.822 74 A HN 0.766 nan 8.150 nan 0.000 0.447 75 Q N -0.575 119.196 119.800 -0.049 0.000 2.152 75 Q HA -0.251 4.089 4.340 0.000 0.000 0.206 75 Q C 1.974 177.953 176.000 -0.036 0.000 0.985 75 Q CA 1.837 57.610 55.803 -0.050 0.000 0.863 75 Q CB -0.266 28.450 28.738 -0.038 0.000 0.904 75 Q HN 0.797 nan 8.270 nan 0.000 0.422 76 E N -0.054 120.134 120.200 -0.021 0.000 2.072 76 E HA -0.118 4.232 4.350 0.000 0.000 0.190 76 E C 2.130 178.728 176.600 -0.004 0.000 0.982 76 E CA 1.098 57.494 56.400 -0.007 0.000 0.803 76 E CB 0.128 29.831 29.700 0.005 0.000 0.755 76 E HN 0.125 nan 8.360 nan 0.000 0.453 77 V N 1.439 121.341 119.914 -0.019 0.000 2.343 77 V HA -0.252 3.868 4.120 0.000 0.000 0.247 77 V C 2.308 178.371 176.094 -0.051 0.000 1.051 77 V CA 1.862 64.146 62.300 -0.027 0.000 1.036 77 V CB -0.649 31.124 31.823 -0.083 0.000 0.654 77 V HN 0.301 nan 8.190 nan 0.000 0.451 78 A N 0.637 123.410 122.820 -0.078 0.000 2.015 78 A HA -0.155 4.165 4.320 0.000 0.000 0.219 78 A C 2.521 180.089 177.584 -0.025 0.000 1.163 78 A CA 1.864 53.857 52.037 -0.074 0.000 0.646 78 A CB -0.578 18.359 19.000 -0.105 0.000 0.806 78 A HN 0.677 nan 8.150 nan 0.000 0.448 79 S N 1.058 116.749 115.700 -0.016 0.000 2.406 79 S HA -0.190 4.280 4.470 0.000 0.000 0.228 79 S C 1.853 176.465 174.600 0.019 0.000 1.020 79 S CA 0.927 59.126 58.200 -0.002 0.000 0.965 79 S CB -0.571 62.627 63.200 -0.004 0.000 0.798 79 S HN 0.750 nan 8.310 nan 0.000 0.488 80 R N 1.854 122.375 120.500 0.036 0.000 2.357 80 R HA 0.218 4.558 4.340 0.000 0.000 0.202 80 R C 0.878 177.221 176.300 0.071 0.000 1.047 80 R CA 0.505 56.638 56.100 0.055 0.000 1.034 80 R CB -1.039 29.303 30.300 0.071 0.000 0.875 80 R HN 0.675 nan 8.270 nan 0.000 0.473 81 I N 0.000 120.611 120.570 0.069 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.348 61.300 0.081 0.000 0.000 81 I CB 0.000 38.082 38.000 0.136 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000