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 1pmk_1_B DATA FIRST_RESID 1 DATA SEQUENCE cYHGDGQSYR GTSSTTTTGK KcQSWSSMTP HRHQKXTPEN YPNAGLTMNY DATA SEQUENCE cRNPDADKXG PWcFTTDPSV RWEYcNLKKc 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.376 174.090 0.477 0.000 1.270 1 c CA 0.000 56.538 56.329 0.348 0.000 1.963 1 c CB 0.000 42.640 42.510 0.216 0.000 2.134 2 Y N 1.589 122.001 120.300 0.188 0.000 2.266 2 Y HA 0.315 4.871 4.550 0.010 0.000 0.321 2 Y C 0.785 176.787 175.900 0.170 0.000 1.194 2 Y CA 0.003 58.199 58.100 0.160 0.000 1.430 2 Y CB -0.632 37.862 38.460 0.058 0.000 1.240 2 Y HN 0.703 nan 8.280 nan 0.000 0.420 3 H N 2.269 121.450 119.070 0.186 0.000 2.267 3 H HA -0.050 4.513 4.556 0.012 0.000 0.291 3 H C 1.232 176.642 175.328 0.137 0.000 1.094 3 H CA 2.135 58.253 56.048 0.116 0.000 1.227 3 H CB 0.431 30.220 29.762 0.044 0.000 1.351 3 H HN 0.822 nan 8.280 nan 0.000 0.483 4 G N -1.329 107.601 108.800 0.217 0.000 3.019 4 G HA2 -0.128 3.838 3.960 0.011 0.000 0.125 4 G HA3 -0.128 3.838 3.960 0.011 0.000 0.125 4 G C -0.113 174.873 174.900 0.144 0.000 1.193 4 G CA 0.256 45.417 45.100 0.101 0.000 1.432 4 G HN 0.350 nan 8.290 nan 0.000 0.687 5 D N 1.083 121.481 120.400 -0.004 0.000 2.203 5 D HA 0.024 4.670 4.640 0.011 0.000 0.199 5 D C 1.958 178.196 176.300 -0.104 0.000 0.997 5 D CA 2.474 56.484 54.000 0.016 0.000 0.863 5 D CB -0.401 40.390 40.800 -0.016 0.000 0.928 5 D HN 1.743 nan 8.370 nan 0.000 0.458 6 G N 0.502 109.164 108.800 -0.231 0.000 2.157 6 G HA2 -0.378 3.589 3.960 0.011 0.000 0.239 6 G HA3 -0.378 3.589 3.960 0.011 0.000 0.239 6 G C 0.836 175.643 174.900 -0.155 0.000 0.982 6 G CA 0.622 45.438 45.100 -0.474 0.000 0.650 6 G HN 0.386 nan 8.290 nan 0.000 0.527 7 Q N 0.616 120.370 119.800 -0.077 0.000 2.062 7 Q HA -0.172 4.175 4.340 0.011 0.000 0.209 7 Q C 2.811 178.814 176.000 0.005 0.000 0.996 7 Q CA 2.860 58.643 55.803 -0.033 0.000 0.859 7 Q CB -0.241 28.480 28.738 -0.027 0.000 0.920 7 Q HN 0.682 nan 8.270 nan 0.000 0.415 8 S N -0.453 115.287 115.700 0.067 0.000 2.402 8 S HA -0.170 4.306 4.470 0.011 0.000 0.229 8 S C 0.377 174.996 174.600 0.032 0.000 1.021 8 S CA 0.229 58.471 58.200 0.070 0.000 0.974 8 S CB -0.525 62.776 63.200 0.169 0.000 0.800 8 S HN 0.477 nan 8.310 nan 0.000 0.484 9 Y N 3.228 123.488 120.300 -0.067 0.000 2.867 9 Y HA -0.098 4.459 4.550 0.011 0.000 0.367 9 Y C 0.990 176.848 175.900 -0.070 0.000 1.310 9 Y CA 0.048 58.096 58.100 -0.087 0.000 1.655 9 Y CB 0.038 38.406 38.460 -0.153 0.000 1.181 9 Y HN -0.101 nan 8.280 nan 0.000 0.533 10 R N 4.076 124.254 120.500 -0.537 0.000 2.509 10 R HA 0.273 4.619 4.340 0.011 0.000 0.300 10 R C 1.126 177.069 176.300 -0.594 0.000 0.985 10 R CA 0.345 56.201 56.100 -0.406 0.000 1.092 10 R CB 0.110 30.274 30.300 -0.228 0.000 1.237 10 R HN 0.858 nan 8.270 nan 0.000 0.546 11 G N -0.278 107.743 108.800 -1.298 0.000 2.597 11 G HA2 -0.033 3.934 3.960 0.011 0.000 0.283 11 G HA3 -0.033 3.934 3.960 0.011 0.000 0.283 11 G C -0.114 174.563 174.900 -0.372 0.000 1.319 11 G CA 0.572 45.090 45.100 -0.970 0.000 1.054 11 G HN 0.294 nan 8.290 nan 0.000 0.583 12 T N -3.344 111.127 114.554 -0.138 0.000 3.410 12 T HA 0.537 4.894 4.350 0.011 0.000 0.328 12 T C -0.293 174.556 174.700 0.248 0.000 1.567 12 T CA -0.211 61.812 62.100 -0.129 0.000 1.626 12 T CB 0.624 69.246 68.868 -0.410 0.000 0.939 12 T HN 0.581 nan 8.240 nan 0.000 0.656 13 S N 1.118 117.089 115.700 0.452 0.000 2.537 13 S HA 0.723 5.199 4.470 0.011 0.000 0.301 13 S C 0.566 175.387 174.600 0.368 0.000 1.092 13 S CA -0.337 58.067 58.200 0.340 0.000 1.048 13 S CB 1.223 64.570 63.200 0.244 0.000 1.053 13 S HN 0.802 nan 8.310 nan 0.000 0.501 14 S N 1.047 116.882 115.700 0.226 0.000 3.051 14 S HA 0.240 4.716 4.470 0.011 0.000 0.250 14 S C -0.489 174.136 174.600 0.041 0.000 0.906 14 S CA -0.514 57.746 58.200 0.100 0.000 1.234 14 S CB -0.141 63.096 63.200 0.062 0.000 1.175 14 S HN 0.795 nan 8.310 nan 0.000 0.635 15 T N 1.074 115.670 114.554 0.069 0.000 2.912 15 T HA 0.691 5.047 4.350 0.011 0.000 0.299 15 T C -0.032 174.706 174.700 0.064 0.000 1.052 15 T CA -0.497 61.635 62.100 0.054 0.000 0.996 15 T CB 1.683 70.586 68.868 0.058 0.000 1.070 15 T HN 0.262 nan 8.240 nan 0.000 0.465 16 T N -1.028 113.559 114.554 0.055 0.000 2.810 16 T HA 0.315 4.671 4.350 0.011 0.000 0.277 16 T C 1.020 175.756 174.700 0.061 0.000 0.973 16 T CA -0.471 61.670 62.100 0.068 0.000 0.949 16 T CB 0.175 69.070 68.868 0.046 0.000 1.075 16 T HN 0.556 nan 8.240 nan 0.000 0.537 17 T N 0.669 115.266 114.554 0.071 0.000 3.317 17 T HA 0.153 4.510 4.350 0.011 0.000 0.250 17 T C 1.310 176.028 174.700 0.029 0.000 1.106 17 T CA 0.520 62.653 62.100 0.056 0.000 0.986 17 T CB -0.787 68.126 68.868 0.075 0.000 1.010 17 T HN 0.877 nan 8.240 nan 0.000 0.560 18 T N -2.243 112.325 114.554 0.022 0.000 2.964 18 T HA 0.483 4.839 4.350 0.011 0.000 0.250 18 T C 1.749 176.457 174.700 0.013 0.000 0.982 18 T CA 0.278 62.383 62.100 0.008 0.000 0.959 18 T CB 0.422 69.286 68.868 -0.007 0.000 1.141 18 T HN 0.389 nan 8.240 nan 0.000 0.494 19 G N 2.336 111.148 108.800 0.021 0.000 2.168 19 G HA2 -0.172 3.794 3.960 0.011 0.000 0.197 19 G HA3 -0.172 3.794 3.960 0.011 0.000 0.197 19 G C 0.027 174.940 174.900 0.023 0.000 0.997 19 G CA -0.241 44.874 45.100 0.024 0.000 0.658 19 G HN 0.623 nan 8.290 nan 0.000 0.513 20 K N 0.279 120.692 120.400 0.022 0.000 2.136 20 K HA 0.460 4.787 4.320 0.011 0.000 0.237 20 K C 0.533 177.146 176.600 0.021 0.000 1.048 20 K CA 0.054 56.354 56.287 0.022 0.000 0.880 20 K CB 0.539 33.054 32.500 0.026 0.000 1.105 20 K HN 0.467 nan 8.250 nan 0.000 0.507 21 K N -0.587 119.821 120.400 0.013 0.000 2.138 21 K HA 0.310 4.636 4.320 0.011 0.000 0.263 21 K C -0.831 175.755 176.600 -0.025 0.000 0.965 21 K CA -0.784 55.502 56.287 -0.003 0.000 0.868 21 K CB 1.183 33.679 32.500 -0.007 0.000 1.083 21 K HN 0.462 nan 8.250 nan 0.000 0.443 22 c N 3.033 121.592 118.600 -0.069 0.000 2.662 22 c HA 0.079 4.655 4.570 0.011 0.000 0.420 22 c C 0.560 174.560 174.090 -0.151 0.000 1.314 22 c CA -0.505 55.742 56.329 -0.137 0.000 1.963 22 c CB 0.004 42.363 42.510 -0.251 0.000 2.686 22 c HN 0.894 nan 8.230 nan 0.000 0.609 23 Q N 2.177 121.912 119.800 -0.108 0.000 2.382 23 Q HA 0.275 4.621 4.340 0.011 0.000 0.229 23 Q C 0.315 176.207 176.000 -0.180 0.000 1.006 23 Q CA -0.101 55.663 55.803 -0.065 0.000 0.916 23 Q CB 0.907 29.683 28.738 0.062 0.000 1.235 23 Q HN 0.906 nan 8.270 nan 0.000 0.512 24 S N 1.430 117.069 115.700 -0.101 0.000 2.565 24 S HA 0.053 4.529 4.470 0.011 0.000 0.276 24 S C 0.364 174.969 174.600 0.008 0.000 1.326 24 S CA -0.516 57.624 58.200 -0.100 0.000 1.045 24 S CB 0.239 63.435 63.200 -0.008 0.000 0.918 24 S HN 0.765 nan 8.310 nan 0.000 0.505 25 W N 2.221 123.577 121.300 0.094 0.000 2.350 25 W HA -0.089 4.576 4.660 0.009 0.000 0.289 25 W C 2.648 179.344 176.519 0.296 0.000 1.215 25 W CA 1.204 58.611 57.345 0.105 0.000 1.236 25 W CB -0.778 28.677 29.460 -0.009 0.000 1.130 25 W HN 0.809 nan 8.180 nan 0.000 0.541 26 S N -0.996 114.937 115.700 0.389 0.000 2.428 26 S HA -0.065 4.411 4.470 0.011 0.000 0.230 26 S C 1.101 175.792 174.600 0.153 0.000 1.014 26 S CA 0.558 58.909 58.200 0.252 0.000 0.957 26 S CB -0.367 62.932 63.200 0.165 0.000 0.784 26 S HN 0.073 nan 8.310 nan 0.000 0.499 27 S N 0.152 115.924 115.700 0.121 0.000 2.586 27 S HA 0.522 4.999 4.470 0.011 0.000 0.274 27 S C 0.322 174.833 174.600 -0.149 0.000 1.281 27 S CA -0.508 57.693 58.200 0.002 0.000 1.035 27 S CB 0.634 63.833 63.200 -0.001 0.000 0.962 27 S HN 0.318 nan 8.310 nan 0.000 0.512 28 M N 2.701 122.193 119.600 -0.179 0.000 2.268 28 M HA 0.058 4.544 4.480 0.011 0.000 0.355 28 M C 1.916 178.112 176.300 -0.174 0.000 0.938 28 M CA 0.011 55.150 55.300 -0.268 0.000 1.025 28 M CB 0.222 32.655 32.600 -0.277 0.000 1.773 28 M HN 0.873 nan 8.290 nan 0.000 0.613 29 T N 1.106 115.585 114.554 -0.127 0.000 2.635 29 T HA -0.071 4.286 4.350 0.011 0.000 0.267 29 T C -0.524 174.092 174.700 -0.141 0.000 1.040 29 T CA 1.779 63.815 62.100 -0.107 0.000 1.156 29 T CB -0.913 67.907 68.868 -0.079 0.000 0.863 29 T HN 0.191 nan 8.240 nan 0.000 0.430 30 P HA 0.129 nan 4.420 nan 0.000 0.209 30 P C -0.050 177.010 177.300 -0.400 0.000 1.196 30 P CA 0.879 63.776 63.100 -0.338 0.000 0.906 30 P CB -0.050 31.402 31.700 -0.413 0.000 0.754 31 H N -0.165 118.882 119.070 -0.038 0.000 2.762 31 H HA 0.407 4.970 4.556 0.011 0.000 0.310 31 H C -0.143 175.046 175.328 -0.231 0.000 1.004 31 H CA -0.649 55.367 56.048 -0.053 0.000 1.267 31 H CB 1.144 30.946 29.762 0.068 0.000 1.437 31 H HN -0.031 nan 8.280 nan 0.000 0.498 32 R N 3.774 124.196 120.500 -0.130 0.000 2.343 32 R HA 0.089 4.436 4.340 0.011 0.000 0.326 32 R C 0.316 176.507 176.300 -0.181 0.000 1.055 32 R CA 0.104 56.072 56.100 -0.221 0.000 0.961 32 R CB 0.047 30.282 30.300 -0.108 0.000 0.978 32 R HN 0.734 nan 8.270 nan 0.000 0.443 33 H N 0.033 118.993 119.070 -0.183 0.000 2.894 33 H HA 0.233 4.795 4.556 0.010 0.000 0.368 33 H C -0.321 174.985 175.328 -0.036 0.000 1.181 33 H CA -1.079 54.840 56.048 -0.216 0.000 1.146 33 H CB 1.646 31.007 29.762 -0.668 0.000 1.839 33 H HN 0.234 nan 8.280 nan 0.000 0.557 34 Q N 0.623 120.584 119.800 0.268 0.000 2.226 34 Q HA 0.097 4.443 4.340 0.011 0.000 0.199 34 Q C -0.047 176.197 176.000 0.407 0.000 0.945 34 Q CA 0.976 56.944 55.803 0.275 0.000 0.861 34 Q CB 0.044 28.911 28.738 0.215 0.000 0.953 34 Q HN 0.547 nan 8.270 nan 0.000 0.490 38 P HA -0.088 nan 4.420 nan 0.000 0.218 38 P C 1.319 178.663 177.300 0.074 0.000 1.146 38 P CA 1.279 64.425 63.100 0.076 0.000 0.813 38 P CB 0.200 31.944 31.700 0.074 0.000 0.778 39 E N 0.577 120.830 120.200 0.087 0.000 2.007 39 E HA -0.207 4.149 4.350 0.011 0.000 0.203 39 E C 1.173 177.755 176.600 -0.031 0.000 1.020 39 E CA 1.822 58.243 56.400 0.035 0.000 0.845 39 E CB -0.635 29.091 29.700 0.043 0.000 0.779 39 E HN 0.378 nan 8.360 nan 0.000 0.466 40 N N -1.249 117.405 118.700 -0.076 0.000 2.485 40 N HA -0.040 4.707 4.740 0.011 0.000 0.199 40 N C -0.726 174.315 175.510 -0.782 0.000 1.236 40 N CA 0.156 52.971 53.050 -0.392 0.000 0.852 40 N CB 0.308 38.540 38.487 -0.425 0.000 1.018 40 N HN 0.199 nan 8.380 nan 0.000 0.457 41 Y N -1.851 118.428 120.300 -0.035 0.000 2.911 41 Y HA 0.233 4.787 4.550 0.007 0.000 0.257 41 Y C -2.064 173.785 175.900 -0.084 0.000 0.920 41 Y CA -1.646 56.411 58.100 -0.072 0.000 1.134 41 Y CB 0.707 39.101 38.460 -0.110 0.000 1.200 41 Y HN -0.015 nan 8.280 nan 0.000 0.625 42 P HA -0.201 nan 4.420 nan 0.000 0.217 42 P C 1.368 178.664 177.300 -0.006 0.000 1.151 42 P CA 1.632 64.731 63.100 -0.002 0.000 0.849 42 P CB 0.542 32.231 31.700 -0.018 0.000 0.787 43 N N -0.442 118.261 118.700 0.005 0.000 2.120 43 N HA -0.057 4.689 4.740 0.011 0.000 0.188 43 N C 0.962 176.457 175.510 -0.025 0.000 1.024 43 N CA 0.969 54.017 53.050 -0.002 0.000 0.852 43 N CB -0.443 38.051 38.487 0.011 0.000 1.003 43 N HN 0.113 nan 8.380 nan 0.000 0.424 44 A N -0.589 122.208 122.820 -0.038 0.000 2.256 44 A HA 0.618 4.945 4.320 0.011 0.000 0.318 44 A C 0.636 178.111 177.584 -0.181 0.000 1.103 44 A CA -0.216 51.749 52.037 -0.121 0.000 0.860 44 A CB 0.256 19.137 19.000 -0.198 0.000 1.182 44 A HN 0.170 nan 8.150 nan 0.000 0.501 45 G N -0.180 108.491 108.800 -0.216 0.000 2.726 45 G HA2 0.402 4.368 3.960 0.011 0.000 0.283 45 G HA3 0.402 4.368 3.960 0.011 0.000 0.283 45 G C -0.520 174.104 174.900 -0.460 0.000 0.689 45 G CA 0.098 45.068 45.100 -0.216 0.000 2.087 45 G HN 0.309 nan 8.290 nan 0.000 0.546 46 L N 2.742 123.731 121.223 -0.389 0.000 2.825 46 L HA 0.276 4.622 4.340 0.011 0.000 0.236 46 L C 1.219 178.034 176.870 -0.092 0.000 1.301 46 L CA -0.173 54.339 54.840 -0.545 0.000 0.977 46 L CB 0.048 41.846 42.059 -0.436 0.000 1.300 46 L HN 0.417 nan 8.230 nan 0.000 0.486 47 T N -2.666 111.929 114.554 0.068 0.000 4.030 47 T HA 0.335 4.692 4.350 0.011 0.000 0.282 47 T C 1.602 176.516 174.700 0.358 0.000 1.102 47 T CA -0.477 61.770 62.100 0.245 0.000 1.138 47 T CB 0.434 69.486 68.868 0.305 0.000 2.308 47 T HN 0.102 nan 8.240 nan 0.000 0.456 48 M N 2.541 122.346 119.600 0.342 0.000 3.804 48 M HA 0.057 4.544 4.480 0.011 0.000 0.285 48 M C 0.868 177.061 176.300 -0.179 0.000 1.282 48 M CA 1.151 56.513 55.300 0.103 0.000 1.075 48 M CB -0.682 32.074 32.600 0.260 0.000 0.913 48 M HN 0.581 nan 8.290 nan 0.000 0.683 49 N N -0.311 117.866 118.700 -0.872 0.000 2.541 49 N HA 0.209 4.955 4.740 0.011 0.000 0.297 49 N C -1.444 173.636 175.510 -0.717 0.000 1.503 49 N CA -0.209 52.430 53.050 -0.684 0.000 0.919 49 N CB -0.344 37.850 38.487 -0.488 0.000 1.305 49 N HN 0.350 nan 8.380 nan 0.000 0.501 50 Y N -0.203 120.234 120.300 0.228 0.000 2.458 50 Y HA 0.454 5.011 4.550 0.010 0.000 0.322 50 Y C 1.148 177.232 175.900 0.307 0.000 1.259 50 Y CA -1.301 56.942 58.100 0.238 0.000 1.302 50 Y CB 0.547 39.149 38.460 0.237 0.000 1.314 50 Y HN -0.013 nan 8.280 nan 0.000 0.509 51 c N 2.034 120.853 118.600 0.365 0.000 2.653 51 c HA 0.595 5.171 4.570 0.011 0.000 0.421 51 c C 0.313 174.522 174.090 0.199 0.000 1.334 51 c CA -0.439 55.997 56.329 0.179 0.000 1.885 51 c CB -1.246 41.261 42.510 -0.006 0.000 2.645 51 c HN 0.747 nan 8.230 nan 0.000 0.601 52 R N 1.281 121.773 120.500 -0.013 0.000 2.687 52 R HA 0.302 4.648 4.340 0.011 0.000 0.265 52 R C -1.136 174.708 176.300 -0.760 0.000 1.048 52 R CA -0.377 55.570 56.100 -0.254 0.000 0.884 52 R CB 0.950 31.037 30.300 -0.355 0.000 1.258 52 R HN 0.927 nan 8.270 nan 0.000 0.469 53 N N 0.981 119.407 118.700 -0.457 0.000 2.804 53 N HA 0.276 5.023 4.740 0.011 0.000 0.251 53 N C -2.295 173.146 175.510 -0.114 0.000 1.250 53 N CA -1.681 51.314 53.050 -0.091 0.000 0.820 53 N CB 1.777 40.474 38.487 0.351 0.000 1.156 53 N HN 0.148 nan 8.380 nan 0.000 0.512 54 P HA -0.119 nan 4.420 nan 0.000 0.228 54 P C -0.352 176.861 177.300 -0.146 0.000 1.151 54 P CA 1.066 63.976 63.100 -0.317 0.000 0.770 54 P CB 0.154 31.495 31.700 -0.599 0.000 0.786 55 D N 0.038 120.441 120.400 0.006 0.000 2.530 55 D HA 0.369 5.016 4.640 0.011 0.000 0.282 55 D C 0.247 176.573 176.300 0.044 0.000 1.204 55 D CA -0.927 53.088 54.000 0.025 0.000 1.093 55 D CB 0.385 41.192 40.800 0.012 0.000 1.154 55 D HN -0.108 nan 8.370 nan 0.000 0.593 56 A N -0.013 122.829 122.820 0.036 0.000 2.812 56 A HA 0.133 4.459 4.320 0.011 0.000 0.294 56 A C 0.017 177.628 177.584 0.046 0.000 1.014 56 A CA -0.551 51.506 52.037 0.033 0.000 1.024 56 A CB -0.264 18.746 19.000 0.017 0.000 1.162 56 A HN 0.430 nan 8.150 nan 0.000 0.511 57 D N 1.572 122.020 120.400 0.081 0.000 2.377 57 D HA 0.116 4.762 4.640 0.011 0.000 0.245 57 D C 0.530 176.916 176.300 0.143 0.000 1.196 57 D CA -0.180 53.882 54.000 0.103 0.000 0.962 57 D CB 0.876 41.729 40.800 0.088 0.000 1.127 57 D HN 0.510 nan 8.370 nan 0.000 0.471 61 P HA 0.437 nan 4.420 nan 0.000 0.284 61 P C -0.213 177.252 177.300 0.274 0.000 1.253 61 P CA -0.323 62.809 63.100 0.054 0.000 0.800 61 P CB 0.794 32.382 31.700 -0.187 0.000 0.961 62 W N 1.157 122.543 121.300 0.143 0.000 3.307 62 W HA 0.661 5.329 4.660 0.013 0.000 0.376 62 W C -1.414 175.113 176.519 0.014 0.000 1.113 62 W CA -0.745 56.660 57.345 0.100 0.000 1.087 62 W CB 0.249 29.714 29.460 0.008 0.000 1.511 62 W HN 0.445 nan 8.180 nan 0.000 0.604 63 c N -1.084 117.602 118.600 0.143 0.000 3.332 63 c HA 0.732 5.309 4.570 0.011 0.000 0.329 63 c C -1.084 172.956 174.090 -0.083 0.000 1.434 63 c CA -0.867 55.256 56.329 -0.343 0.000 1.314 63 c CB 1.169 43.486 42.510 -0.322 0.000 1.664 63 c HN 0.424 nan 8.230 nan 0.000 0.457 64 F N 1.860 121.758 119.950 -0.088 0.000 2.391 64 F HA 0.468 4.999 4.527 0.008 0.000 0.359 64 F C 1.212 177.054 175.800 0.070 0.000 1.122 64 F CA 0.079 58.141 58.000 0.103 0.000 1.120 64 F CB 1.067 40.134 39.000 0.112 0.000 1.142 64 F HN 0.626 nan 8.300 nan 0.000 0.483 65 T N 0.838 115.564 114.554 0.286 0.000 2.856 65 T HA 0.066 4.423 4.350 0.011 0.000 0.306 65 T C 1.355 176.244 174.700 0.315 0.000 1.062 65 T CA 0.029 62.267 62.100 0.231 0.000 1.083 65 T CB 0.688 69.655 68.868 0.165 0.000 0.984 65 T HN 0.736 nan 8.240 nan 0.000 0.542 66 T N -1.902 112.737 114.554 0.142 0.000 3.129 66 T HA 0.070 4.427 4.350 0.011 0.000 0.251 66 T C 0.410 175.147 174.700 0.062 0.000 1.117 66 T CA -0.308 61.828 62.100 0.061 0.000 1.034 66 T CB -0.040 68.833 68.868 0.009 0.000 0.968 66 T HN 0.496 nan 8.240 nan 0.000 0.526 67 D N 3.001 123.481 120.400 0.133 0.000 2.336 67 D HA 0.214 4.861 4.640 0.011 0.000 0.249 67 D C -1.545 174.856 176.300 0.168 0.000 1.213 67 D CA -2.695 51.368 54.000 0.105 0.000 0.870 67 D CB 1.723 42.571 40.800 0.079 0.000 1.076 67 D HN 0.001 nan 8.370 nan 0.000 0.483 68 P HA -0.091 nan 4.420 nan 0.000 0.221 68 P C 1.041 178.434 177.300 0.155 0.000 1.145 68 P CA 0.659 63.773 63.100 0.022 0.000 0.795 68 P CB 0.382 32.065 31.700 -0.029 0.000 0.775 69 S N -1.457 114.317 115.700 0.123 0.000 2.524 69 S HA 0.116 4.592 4.470 0.011 0.000 0.216 69 S C 0.568 175.216 174.600 0.080 0.000 0.987 69 S CA -0.028 58.225 58.200 0.089 0.000 0.909 69 S CB -0.027 63.196 63.200 0.038 0.000 0.781 69 S HN -0.154 nan 8.310 nan 0.000 0.521 70 V N 1.988 121.973 119.914 0.117 0.000 2.443 70 V HA 0.414 4.541 4.120 0.011 0.000 0.293 70 V C 0.629 176.639 176.094 -0.139 0.000 1.021 70 V CA -0.707 61.579 62.300 -0.023 0.000 0.848 70 V CB 1.646 33.438 31.823 -0.051 0.000 0.998 70 V HN 0.184 nan 8.190 nan 0.000 0.424 71 R N 4.628 124.891 120.500 -0.395 0.000 2.153 71 R HA 0.065 4.411 4.340 0.011 0.000 0.218 71 R C 0.107 176.346 176.300 -0.101 0.000 1.072 71 R CA 1.114 56.760 56.100 -0.756 0.000 0.990 71 R CB 0.394 30.600 30.300 -0.157 0.000 0.889 71 R HN 0.804 nan 8.270 nan 0.000 0.452 72 W N -0.858 120.290 121.300 -0.254 0.000 3.525 72 W HA 0.186 4.851 4.660 0.008 0.000 0.307 72 W C -2.062 174.285 176.519 -0.287 0.000 1.012 72 W CA -0.855 56.334 57.345 -0.260 0.000 1.003 72 W CB -0.253 28.925 29.460 -0.470 0.000 1.317 72 W HN 0.083 nan 8.180 nan 0.000 0.557 73 E N 1.315 121.389 120.200 -0.210 0.000 2.458 73 E HA 0.472 4.828 4.350 0.011 0.000 0.278 73 E C -1.662 174.944 176.600 0.010 0.000 1.004 73 E CA -1.221 54.976 56.400 -0.338 0.000 0.823 73 E CB 2.126 31.735 29.700 -0.151 0.000 1.396 73 E HN 0.261 nan 8.360 nan 0.000 0.463 74 Y N 0.711 121.140 120.300 0.215 0.000 2.319 74 Y HA 0.181 4.737 4.550 0.009 0.000 0.328 74 Y C 1.048 177.045 175.900 0.161 0.000 1.133 74 Y CA -0.752 57.512 58.100 0.272 0.000 1.265 74 Y CB 0.592 39.167 38.460 0.192 0.000 1.218 74 Y HN 0.644 nan 8.280 nan 0.000 0.508 75 c N 2.165 120.953 118.600 0.314 0.000 2.644 75 c HA 0.463 5.040 4.570 0.011 0.000 0.330 75 c C 0.218 174.397 174.090 0.149 0.000 1.606 75 c CA -0.828 55.607 56.329 0.176 0.000 2.115 75 c CB 0.277 42.867 42.510 0.134 0.000 1.990 75 c HN 0.940 nan 8.230 nan 0.000 0.581 76 N N 0.608 119.369 118.700 0.101 0.000 2.511 76 N HA 0.739 5.486 4.740 0.011 0.000 0.249 76 N C -1.227 174.324 175.510 0.068 0.000 0.971 76 N CA -0.402 52.690 53.050 0.071 0.000 0.938 76 N CB 0.509 39.030 38.487 0.056 0.000 1.131 76 N HN 0.701 nan 8.380 nan 0.000 0.505 77 L N 0.270 121.523 121.223 0.050 0.000 2.506 77 L HA 0.557 4.903 4.340 0.011 0.000 0.257 77 L C -0.642 176.215 176.870 -0.022 0.000 0.964 77 L CA -1.216 53.666 54.840 0.071 0.000 0.836 77 L CB 1.761 43.900 42.059 0.132 0.000 1.384 77 L HN 0.228 nan 8.230 nan 0.000 0.410 78 K N 1.201 121.601 120.400 0.001 0.000 2.109 78 K HA 0.504 4.830 4.320 0.011 0.000 0.243 78 K C -0.552 176.006 176.600 -0.070 0.000 1.006 78 K CA -0.688 55.557 56.287 -0.070 0.000 0.917 78 K CB 1.600 34.091 32.500 -0.016 0.000 1.081 78 K HN 0.579 nan 8.250 nan 0.000 0.468 79 K N 0.481 120.809 120.400 -0.119 0.000 2.126 79 K HA 0.355 4.681 4.320 0.011 0.000 0.257 79 K C -1.256 175.397 176.600 0.089 0.000 1.007 79 K CA -0.301 55.975 56.287 -0.018 0.000 0.928 79 K CB 0.953 33.408 32.500 -0.075 0.000 1.013 79 K HN 0.687 nan 8.250 nan 0.000 0.473 80 c N 0.000 118.699 118.600 0.165 0.000 2.653 80 c HA 0.000 4.576 4.570 0.011 0.000 0.325 80 c CA 0.000 56.419 56.329 0.151 0.000 1.963 80 c CB 0.000 42.597 42.510 0.146 0.000 2.134 80 c HN 0.000 nan 8.230 nan 0.000 0.568