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 2rf0_1_C DATA FIRST_RESID 17 DATA SEQUENCE AGPVWTAVFD YEAAGDEELT LRRGDRVQVL SQDCAVSGDE GWWTGQLPSG DATA SEQUENCE RVGVFPSNYV AP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.599 177.584 0.024 0.000 1.274 17 A CA 0.000 52.048 52.037 0.019 0.000 0.836 17 A CB 0.000 19.007 19.000 0.012 0.000 0.831 18 G N 0.576 109.397 108.800 0.035 0.000 2.684 18 G HA2 0.842 4.800 3.960 -0.003 0.000 0.290 18 G HA3 0.842 4.800 3.960 -0.003 0.000 0.290 18 G C -3.209 171.731 174.900 0.066 0.000 1.425 18 G CA -1.102 44.027 45.100 0.049 0.000 0.822 18 G HN 0.690 nan 8.290 nan 0.000 0.482 19 P HA 0.401 nan 4.420 nan 0.000 0.276 19 P C -0.633 176.780 177.300 0.189 0.000 1.230 19 P CA -0.207 62.952 63.100 0.099 0.000 0.776 19 P CB 1.711 33.495 31.700 0.140 0.000 0.888 20 V N 3.397 123.367 119.914 0.095 0.000 2.417 20 V HA 0.348 4.466 4.120 -0.003 0.000 0.291 20 V C -0.338 175.824 176.094 0.114 0.000 1.024 20 V CA -0.380 62.016 62.300 0.160 0.000 0.861 20 V CB 1.041 32.909 31.823 0.074 0.000 0.985 20 V HN 0.572 nan 8.190 nan 0.000 0.436 21 W N 1.545 122.879 121.300 0.057 0.000 2.655 21 W HA 0.698 5.357 4.660 -0.002 0.000 0.358 21 W C 0.220 176.746 176.519 0.012 0.000 1.100 21 W CA -0.613 56.771 57.345 0.065 0.000 1.195 21 W CB 1.343 30.892 29.460 0.149 0.000 1.403 21 W HN 0.363 nan 8.180 nan 0.000 0.589 22 T N 1.791 116.493 114.554 0.247 0.000 2.797 22 T HA 0.600 4.948 4.350 -0.003 0.000 0.279 22 T C -0.101 174.655 174.700 0.093 0.000 0.991 22 T CA -0.571 61.596 62.100 0.111 0.000 0.979 22 T CB 1.030 69.924 68.868 0.044 0.000 0.943 22 T HN 0.531 nan 8.240 nan 0.000 0.444 23 A N 2.342 125.184 122.820 0.036 0.000 2.488 23 A HA 0.386 4.704 4.320 -0.003 0.000 0.249 23 A C 1.369 178.932 177.584 -0.035 0.000 1.083 23 A CA -0.425 51.628 52.037 0.027 0.000 0.768 23 A CB -0.072 18.946 19.000 0.030 0.000 1.017 23 A HN 0.960 nan 8.150 nan 0.000 0.496 24 V N -0.160 119.675 119.914 -0.133 0.000 3.661 24 V HA 0.458 4.576 4.120 -0.003 0.000 0.271 24 V C 0.153 175.844 176.094 -0.671 0.000 1.315 24 V CA 0.184 62.222 62.300 -0.438 0.000 1.072 24 V CB -1.137 30.319 31.823 -0.613 0.000 0.830 24 V HN 0.560 nan 8.190 nan 0.000 0.443 25 F N -0.180 119.799 119.950 0.049 0.000 2.613 25 F HA 0.672 5.197 4.527 -0.003 0.000 0.314 25 F C -0.404 175.529 175.800 0.222 0.000 1.075 25 F CA -1.155 56.882 58.000 0.062 0.000 0.945 25 F CB 1.212 40.140 39.000 -0.119 0.000 1.310 25 F HN -0.200 nan 8.300 nan 0.000 0.467 26 D N 0.926 121.562 120.400 0.394 0.000 2.350 26 D HA 0.099 4.737 4.640 -0.003 0.000 0.249 26 D C -1.250 175.308 176.300 0.429 0.000 1.119 26 D CA 0.312 54.495 54.000 0.306 0.000 0.886 26 D CB 1.004 41.908 40.800 0.174 0.000 1.195 26 D HN 0.406 nan 8.370 nan 0.000 0.437 27 Y N 0.288 120.674 120.300 0.144 0.000 2.350 27 Y HA 0.402 4.950 4.550 -0.004 0.000 0.338 27 Y C -0.224 175.660 175.900 -0.026 0.000 0.961 27 Y CA -0.734 57.331 58.100 -0.059 0.000 1.100 27 Y CB 0.963 39.115 38.460 -0.513 0.000 1.179 27 Y HN 0.378 nan 8.280 nan 0.000 0.454 28 E N 4.347 124.081 120.200 -0.777 0.000 2.130 28 E HA 0.690 5.038 4.350 -0.003 0.000 0.284 28 E C -0.114 176.001 176.600 -0.809 0.000 1.018 28 E CA -0.375 55.691 56.400 -0.556 0.000 0.817 28 E CB 0.776 30.292 29.700 -0.306 0.000 1.078 28 E HN 1.082 nan 8.360 nan 0.000 0.396 29 A N 1.601 124.214 122.820 -0.345 0.000 2.587 29 A HA 0.447 4.765 4.320 -0.003 0.000 0.233 29 A C 1.610 179.154 177.584 -0.068 0.000 1.049 29 A CA 0.716 52.716 52.037 -0.060 0.000 0.754 29 A CB 0.056 19.091 19.000 0.058 0.000 0.977 29 A HN 1.646 nan 8.150 nan 0.000 0.509 30 A N 2.547 125.405 122.820 0.064 0.000 1.911 30 A HA 0.486 4.804 4.320 -0.003 0.000 0.212 30 A C 1.273 178.869 177.584 0.021 0.000 1.189 30 A CA 1.357 53.415 52.037 0.035 0.000 0.639 30 A CB -0.432 18.614 19.000 0.078 0.000 0.839 30 A HN 1.636 nan 8.150 nan 0.000 0.449 31 G N -2.978 105.844 108.800 0.035 0.000 2.630 31 G HA2 0.418 4.376 3.960 -0.003 0.000 0.296 31 G HA3 0.418 4.376 3.960 -0.003 0.000 0.296 31 G C 0.231 175.149 174.900 0.031 0.000 1.285 31 G CA 0.578 45.686 45.100 0.014 0.000 0.958 31 G HN 0.204 nan 8.290 nan 0.000 0.479 32 D N -1.517 118.895 120.400 0.019 0.000 2.310 32 D HA 0.182 4.820 4.640 -0.003 0.000 0.212 32 D C 1.919 178.242 176.300 0.037 0.000 0.965 32 D CA 2.008 56.024 54.000 0.026 0.000 0.879 32 D CB -0.378 40.431 40.800 0.015 0.000 0.921 32 D HN 0.758 nan 8.370 nan 0.000 0.510 33 E N 0.327 120.544 120.200 0.029 0.000 2.358 33 E HA 0.077 4.425 4.350 -0.003 0.000 0.195 33 E C 0.958 177.605 176.600 0.078 0.000 1.010 33 E CA 0.570 56.991 56.400 0.034 0.000 0.856 33 E CB -0.372 29.325 29.700 -0.004 0.000 0.795 33 E HN 0.810 nan 8.360 nan 0.000 0.504 34 E N -0.384 119.883 120.200 0.111 0.000 2.277 34 E HA 0.535 4.883 4.350 -0.003 0.000 0.274 34 E C -0.376 176.359 176.600 0.224 0.000 1.022 34 E CA -0.676 55.857 56.400 0.222 0.000 0.853 34 E CB 1.862 31.759 29.700 0.327 0.000 1.086 34 E HN 0.299 nan 8.360 nan 0.000 0.397 35 L N 1.798 123.186 121.223 0.274 0.000 2.417 35 L HA 0.158 4.496 4.340 -0.003 0.000 0.268 35 L C 0.439 177.452 176.870 0.238 0.000 1.158 35 L CA -0.071 54.893 54.840 0.208 0.000 0.819 35 L CB 0.606 42.768 42.059 0.171 0.000 1.112 35 L HN 0.492 nan 8.230 nan 0.000 0.458 36 T N 4.165 118.799 114.554 0.132 0.000 2.806 36 T HA 0.534 4.882 4.350 -0.003 0.000 0.290 36 T C -0.089 174.661 174.700 0.083 0.000 0.966 36 T CA -0.352 61.802 62.100 0.091 0.000 1.060 36 T CB 0.667 69.547 68.868 0.020 0.000 0.927 36 T HN 0.262 nan 8.240 nan 0.000 0.485 37 L N 2.526 123.814 121.223 0.108 0.000 2.346 37 L HA 0.835 5.173 4.340 -0.003 0.000 0.274 37 L C 0.523 177.448 176.870 0.091 0.000 1.007 37 L CA -1.183 53.706 54.840 0.080 0.000 0.818 37 L CB 1.362 43.480 42.059 0.099 0.000 1.284 37 L HN 0.650 nan 8.230 nan 0.000 0.424 38 R N 1.845 122.382 120.500 0.062 0.000 2.637 38 R HA 0.580 4.918 4.340 -0.003 0.000 0.291 38 R C -0.233 176.099 176.300 0.054 0.000 0.963 38 R CA -0.837 55.301 56.100 0.062 0.000 0.901 38 R CB 0.924 31.246 30.300 0.036 0.000 1.160 38 R HN 0.666 nan 8.270 nan 0.000 0.457 39 R N 0.606 121.140 120.500 0.058 0.000 2.481 39 R HA 0.149 4.487 4.340 -0.003 0.000 0.291 39 R C 0.998 177.299 176.300 0.002 0.000 0.934 39 R CA 2.151 58.260 56.100 0.014 0.000 1.116 39 R CB 0.199 30.499 30.300 -0.000 0.000 0.895 39 R HN 1.298 nan 8.270 nan 0.000 0.410 40 G N 2.399 111.193 108.800 -0.010 0.000 2.238 40 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.217 40 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.217 40 G C -0.194 174.706 174.900 -0.001 0.000 0.996 40 G CA -0.193 44.902 45.100 -0.008 0.000 0.632 40 G HN 0.607 nan 8.290 nan 0.000 0.503 41 D N 1.557 121.958 120.400 0.001 0.000 2.488 41 D HA 0.319 4.957 4.640 -0.003 0.000 0.238 41 D C 0.828 177.126 176.300 -0.004 0.000 1.138 41 D CA 0.364 54.361 54.000 -0.005 0.000 0.873 41 D CB 0.447 41.238 40.800 -0.016 0.000 1.183 41 D HN 0.190 nan 8.370 nan 0.000 0.458 42 R N 1.895 122.397 120.500 0.002 0.000 2.207 42 R HA 0.349 4.688 4.340 -0.003 0.000 0.334 42 R C -0.819 175.488 176.300 0.011 0.000 1.013 42 R CA -0.678 55.434 56.100 0.020 0.000 0.858 42 R CB 0.960 31.274 30.300 0.023 0.000 1.094 42 R HN 0.126 nan 8.270 nan 0.000 0.457 43 V N 3.707 123.634 119.914 0.022 0.000 2.357 43 V HA 0.226 4.344 4.120 -0.003 0.000 0.284 43 V C 0.370 176.527 176.094 0.106 0.000 1.018 43 V CA -0.792 61.491 62.300 -0.028 0.000 0.841 43 V CB 1.601 33.261 31.823 -0.271 0.000 0.991 43 V HN 0.599 nan 8.190 nan 0.000 0.437 44 Q N 3.471 123.333 119.800 0.103 0.000 2.295 44 Q HA 0.412 4.750 4.340 -0.003 0.000 0.259 44 Q C -0.917 175.201 176.000 0.195 0.000 0.976 44 Q CA -0.371 55.526 55.803 0.158 0.000 0.923 44 Q CB 1.561 30.362 28.738 0.105 0.000 1.185 44 Q HN 0.633 nan 8.270 nan 0.000 0.410 45 V N 7.227 127.296 119.914 0.258 0.000 2.389 45 V HA 0.019 4.137 4.120 -0.003 0.000 0.264 45 V C 1.107 177.272 176.094 0.119 0.000 1.049 45 V CA 0.143 62.580 62.300 0.228 0.000 0.932 45 V CB 0.800 32.727 31.823 0.174 0.000 1.011 45 V HN 0.902 nan 8.190 nan 0.000 0.475 46 L N 3.297 124.585 121.223 0.109 0.000 2.270 46 L HA 0.184 4.522 4.340 -0.003 0.000 0.210 46 L C 1.011 177.884 176.870 0.005 0.000 1.104 46 L CA 0.903 55.778 54.840 0.058 0.000 0.804 46 L CB 0.171 42.273 42.059 0.071 0.000 0.937 46 L HN 0.691 nan 8.230 nan 0.000 0.450 47 S N -1.604 114.079 115.700 -0.028 0.000 2.543 47 S HA 0.264 4.732 4.470 -0.003 0.000 0.274 47 S C -0.468 173.996 174.600 -0.226 0.000 1.149 47 S CA -0.617 57.524 58.200 -0.099 0.000 0.866 47 S CB 1.659 64.836 63.200 -0.039 0.000 1.111 47 S HN 0.175 nan 8.310 nan 0.000 0.457 48 Q N 0.947 120.533 119.800 -0.357 0.000 2.247 48 Q HA 0.181 4.520 4.340 -0.003 0.000 0.211 48 Q C -0.723 175.190 176.000 -0.144 0.000 0.861 48 Q CA -0.190 55.272 55.803 -0.567 0.000 0.949 48 Q CB 0.372 28.625 28.738 -0.809 0.000 1.115 48 Q HN 0.640 nan 8.270 nan 0.000 0.507 49 D N 0.416 120.769 120.400 -0.078 0.000 2.343 49 D HA -0.020 4.618 4.640 -0.003 0.000 0.255 49 D C 0.994 177.310 176.300 0.026 0.000 1.187 49 D CA -0.397 53.592 54.000 -0.018 0.000 0.875 49 D CB 1.053 41.839 40.800 -0.023 0.000 1.136 49 D HN 0.290 nan 8.370 nan 0.000 0.469 50 C N 3.020 122.349 119.300 0.049 0.000 2.456 50 C HA 0.223 4.681 4.460 -0.003 0.000 0.279 50 C C 2.372 177.376 174.990 0.022 0.000 1.427 50 C CA 0.321 59.372 59.018 0.054 0.000 1.778 50 C CB -1.367 26.412 27.740 0.065 0.000 1.842 50 C HN 0.607 nan 8.230 nan 0.000 0.531 51 A N 0.903 123.731 122.820 0.013 0.000 2.070 51 A HA 0.055 4.373 4.320 -0.003 0.000 0.220 51 A C 2.294 179.879 177.584 0.001 0.000 1.159 51 A CA 2.174 54.213 52.037 0.003 0.000 0.656 51 A CB -0.462 18.538 19.000 0.001 0.000 0.800 51 A HN 0.538 nan 8.150 nan 0.000 0.453 52 V N -0.373 119.545 119.914 0.006 0.000 2.581 52 V HA -0.085 4.033 4.120 -0.003 0.000 0.240 52 V C 2.781 178.882 176.094 0.011 0.000 1.054 52 V CA 1.747 64.051 62.300 0.007 0.000 1.076 52 V CB -0.118 31.709 31.823 0.008 0.000 0.748 52 V HN 0.729 nan 8.190 nan 0.000 0.474 53 S N 0.307 116.023 115.700 0.026 0.000 2.436 53 S HA 0.149 4.617 4.470 -0.003 0.000 0.228 53 S C 1.761 176.341 174.600 -0.033 0.000 1.014 53 S CA 1.206 59.423 58.200 0.027 0.000 0.950 53 S CB 0.372 63.629 63.200 0.095 0.000 0.784 53 S HN 1.215 nan 8.310 nan 0.000 0.504 54 G N -0.281 108.500 108.800 -0.031 0.000 2.176 54 G HA2 0.119 4.077 3.960 -0.003 0.000 0.232 54 G HA3 0.119 4.077 3.960 -0.003 0.000 0.232 54 G C 0.000 174.850 174.900 -0.084 0.000 0.986 54 G CA 0.422 45.480 45.100 -0.069 0.000 0.643 54 G HN 1.367 nan 8.290 nan 0.000 0.522 55 D N -1.301 119.074 120.400 -0.042 0.000 2.787 55 D HA 0.835 5.474 4.640 -0.003 0.000 0.215 55 D C -0.267 176.117 176.300 0.140 0.000 1.246 55 D CA 0.816 54.813 54.000 -0.005 0.000 0.798 55 D CB -0.049 40.660 40.800 -0.151 0.000 1.649 55 D HN 1.618 nan 8.370 nan 0.000 0.507 56 E N -0.754 119.520 120.200 0.123 0.000 2.465 56 E HA 0.516 4.864 4.350 -0.003 0.000 0.260 56 E C 1.556 178.243 176.600 0.145 0.000 0.980 56 E CA 0.817 57.292 56.400 0.125 0.000 0.927 56 E CB 0.195 29.942 29.700 0.078 0.000 0.934 56 E HN 2.493 nan 8.360 nan 0.000 0.459 57 G N 0.865 109.700 108.800 0.058 0.000 2.241 57 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.244 57 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.244 57 G C 0.044 174.646 174.900 -0.496 0.000 0.998 57 G CA 0.146 45.126 45.100 -0.201 0.000 0.621 57 G HN 0.732 nan 8.290 nan 0.000 0.519 58 W N 0.576 121.704 121.300 -0.287 0.000 2.391 58 W HA 0.761 5.421 4.660 -0.000 0.000 0.311 58 W C -0.204 176.215 176.519 -0.167 0.000 1.087 58 W CA -0.959 56.168 57.345 -0.364 0.000 1.209 58 W CB 0.636 29.956 29.460 -0.232 0.000 1.273 58 W HN 0.088 nan 8.180 nan 0.000 0.482 59 W N 1.138 122.116 121.300 -0.537 0.000 2.655 59 W HA 0.507 5.165 4.660 -0.003 0.000 0.358 59 W C -0.285 175.990 176.519 -0.407 0.000 1.100 59 W CA -1.833 55.188 57.345 -0.540 0.000 1.195 59 W CB 0.814 29.800 29.460 -0.789 0.000 1.403 59 W HN -0.091 nan 8.180 nan 0.000 0.589 60 T N 1.635 116.256 114.554 0.113 0.000 2.767 60 T HA 0.634 4.982 4.350 -0.003 0.000 0.288 60 T C 0.137 175.045 174.700 0.347 0.000 0.963 60 T CA -0.234 61.983 62.100 0.196 0.000 1.019 60 T CB 0.987 69.925 68.868 0.117 0.000 0.923 60 T HN 0.542 nan 8.240 nan 0.000 0.468 61 G N 1.828 110.907 108.800 0.466 0.000 2.563 61 G HA2 0.616 4.574 3.960 -0.003 0.000 0.302 61 G HA3 0.616 4.574 3.960 -0.003 0.000 0.302 61 G C -1.568 173.446 174.900 0.191 0.000 1.301 61 G CA -0.656 44.687 45.100 0.406 0.000 0.965 61 G HN 0.613 nan 8.290 nan 0.000 0.480 62 Q N 0.756 120.628 119.800 0.119 0.000 2.333 62 Q HA 0.618 4.957 4.340 -0.003 0.000 0.267 62 Q C -0.763 175.259 176.000 0.037 0.000 1.012 62 Q CA -0.615 55.233 55.803 0.074 0.000 0.824 62 Q CB 1.668 30.448 28.738 0.069 0.000 1.290 62 Q HN 0.479 nan 8.270 nan 0.000 0.449 63 L N 4.895 126.133 121.223 0.024 0.000 2.387 63 L HA 0.401 4.740 4.340 -0.003 0.000 0.266 63 L C -1.642 175.238 176.870 0.017 0.000 1.059 63 L CA -2.179 52.666 54.840 0.007 0.000 0.801 63 L CB 0.899 42.960 42.059 0.002 0.000 1.223 63 L HN 0.645 nan 8.230 nan 0.000 0.456 64 P HA -0.155 nan 4.420 nan 0.000 0.219 64 P C 1.439 178.748 177.300 0.016 0.000 1.146 64 P CA 1.078 64.187 63.100 0.015 0.000 0.808 64 P CB 0.126 31.833 31.700 0.012 0.000 0.779 65 S N -1.882 113.827 115.700 0.015 0.000 2.500 65 S HA 0.014 4.482 4.470 -0.003 0.000 0.239 65 S C 1.822 176.433 174.600 0.019 0.000 0.989 65 S CA 1.250 59.460 58.200 0.016 0.000 0.951 65 S CB -1.276 61.934 63.200 0.016 0.000 0.759 65 S HN 0.324 nan 8.310 nan 0.000 0.523 66 G N 1.503 110.316 108.800 0.022 0.000 2.284 66 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.216 66 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.216 66 G C 0.206 175.124 174.900 0.031 0.000 1.009 66 G CA -0.121 44.994 45.100 0.025 0.000 0.625 66 G HN 0.925 nan 8.290 nan 0.000 0.501 67 R N 0.915 121.434 120.500 0.032 0.000 2.489 67 R HA 0.534 4.872 4.340 -0.003 0.000 0.287 67 R C -0.272 176.060 176.300 0.053 0.000 1.053 67 R CA 0.024 56.148 56.100 0.039 0.000 1.036 67 R CB 0.884 31.206 30.300 0.037 0.000 0.966 67 R HN 0.217 nan 8.270 nan 0.000 0.432 68 V N 3.670 123.621 119.914 0.062 0.000 2.667 68 V HA 0.870 4.988 4.120 -0.003 0.000 0.308 68 V C 0.652 176.807 176.094 0.100 0.000 1.048 68 V CA 0.071 62.421 62.300 0.084 0.000 0.928 68 V CB 1.596 33.462 31.823 0.072 0.000 1.004 68 V HN 1.070 nan 8.190 nan 0.000 0.444 69 G N 1.576 110.463 108.800 0.145 0.000 2.441 69 G HA2 0.581 4.540 3.960 -0.003 0.000 0.294 69 G HA3 0.581 4.540 3.960 -0.003 0.000 0.294 69 G C -1.197 173.850 174.900 0.245 0.000 1.393 69 G CA 0.025 45.224 45.100 0.164 0.000 0.796 69 G HN 1.092 nan 8.290 nan 0.000 0.494 70 V N -1.349 118.709 119.914 0.240 0.000 2.716 70 V HA 0.960 5.078 4.120 -0.003 0.000 0.304 70 V C -0.333 176.033 176.094 0.453 0.000 1.053 70 V CA -0.859 61.617 62.300 0.293 0.000 0.984 70 V CB 0.854 32.798 31.823 0.202 0.000 1.021 70 V HN 1.593 nan 8.190 nan 0.000 0.467 71 F N 0.969 121.059 119.950 0.234 0.000 2.654 71 F HA 0.914 5.439 4.527 -0.003 0.000 0.308 71 F C -3.199 172.227 175.800 -0.624 0.000 1.108 71 F CA -2.591 55.333 58.000 -0.126 0.000 0.957 71 F CB 1.729 40.641 39.000 -0.146 0.000 1.309 71 F HN 0.433 nan 8.300 nan 0.000 0.446 72 P HA 0.130 nan 4.420 nan 0.000 0.282 72 P C 0.316 177.071 177.300 -0.908 0.000 1.262 72 P CA -0.154 61.973 63.100 -1.621 0.000 0.773 72 P CB 1.671 32.298 31.700 -1.787 0.000 0.879 73 S N 2.551 117.543 115.700 -1.181 0.000 2.507 73 S HA -0.137 4.331 4.470 -0.003 0.000 0.235 73 S C 1.235 175.436 174.600 -0.664 0.000 0.988 73 S CA 0.512 57.932 58.200 -1.300 0.000 0.944 73 S CB -1.041 60.655 63.200 -2.508 0.000 0.762 73 S HN 0.511 nan 8.310 nan 0.000 0.526 74 N N 0.268 118.732 118.700 -0.393 0.000 2.515 74 N HA -0.056 4.682 4.740 -0.003 0.000 0.191 74 N C 0.197 175.711 175.510 0.007 0.000 1.182 74 N CA 0.324 53.272 53.050 -0.170 0.000 0.879 74 N CB -0.701 37.679 38.487 -0.179 0.000 0.984 74 N HN 0.524 nan 8.380 nan 0.000 0.453 75 Y N 0.253 120.499 120.300 -0.091 0.000 2.467 75 Y HA 0.257 4.806 4.550 -0.003 0.000 0.250 75 Y C 0.976 176.921 175.900 0.075 0.000 1.155 75 Y CA -0.717 57.453 58.100 0.117 0.000 1.249 75 Y CB 0.490 38.989 38.460 0.065 0.000 1.146 75 Y HN 0.009 nan 8.280 nan 0.000 0.524 76 V N -2.036 117.972 119.914 0.157 0.000 2.919 76 V HA 1.018 5.136 4.120 -0.003 0.000 0.316 76 V C -0.379 175.916 176.094 0.334 0.000 1.077 76 V CA -1.331 61.090 62.300 0.202 0.000 0.977 76 V CB 1.511 33.462 31.823 0.213 0.000 1.039 76 V HN -0.059 nan 8.190 nan 0.000 0.441 77 A N 2.796 125.866 122.820 0.417 0.000 2.498 77 A HA 1.007 5.325 4.320 -0.003 0.000 0.298 77 A C -2.977 174.762 177.584 0.258 0.000 1.075 77 A CA -1.906 50.347 52.037 0.361 0.000 0.714 77 A CB 1.611 20.675 19.000 0.107 0.000 1.299 77 A HN 0.751 nan 8.150 nan 0.000 0.407 78 P HA 0.000 nan 4.420 nan 0.000 0.000 78 P CA 0.000 62.853 63.100 -0.411 0.000 0.000 78 P CB 0.000 31.466 31.700 -0.390 0.000 0.000