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 1h8p_1_A DATA FIRST_RESID 22 DATA SEQUENCE EEcVFPFVYR NRKHFDcTVH GSLFPWcSLD ADYVGRWKYc AQRDYAKcVF DATA SEQUENCE PFIYGGKKYE TcTKIGSMWM SWcSLSPNYD KDRAWKYc 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 22 E HA 0.000 nan 4.350 nan 0.000 0.291 22 E C 0.000 176.551 176.600 -0.081 0.000 1.382 22 E CA 0.000 56.352 56.400 -0.080 0.000 0.976 22 E CB 0.000 29.649 29.700 -0.085 0.000 0.812 23 E N 0.079 120.224 120.200 -0.091 0.000 2.202 23 E HA 0.408 4.754 4.350 -0.006 0.000 0.272 23 E C -0.475 176.009 176.600 -0.192 0.000 0.951 23 E CA -0.617 55.716 56.400 -0.111 0.000 0.813 23 E CB 1.405 31.055 29.700 -0.085 0.000 1.151 23 E HN 0.536 nan 8.360 nan 0.000 0.398 24 c N 1.240 119.669 118.600 -0.283 0.000 2.676 24 c HA 0.227 4.793 4.570 -0.006 0.000 0.416 24 c C 0.565 174.278 174.090 -0.628 0.000 1.299 24 c CA -0.573 55.422 56.329 -0.557 0.000 2.048 24 c CB -0.187 41.790 42.510 -0.888 0.000 2.713 24 c HN 0.311 nan 8.230 nan 0.000 0.624 25 V N 3.386 122.932 119.914 -0.614 0.000 2.378 25 V HA 0.461 4.577 4.120 -0.006 0.000 0.288 25 V C -0.496 175.438 176.094 -0.267 0.000 1.016 25 V CA -0.096 61.999 62.300 -0.343 0.000 0.840 25 V CB 0.611 32.357 31.823 -0.128 0.000 0.994 25 V HN 0.726 nan 8.190 nan 0.000 0.431 26 F N 6.014 126.018 119.950 0.089 0.000 2.507 26 F HA 0.642 5.165 4.527 -0.006 0.000 0.325 26 F C -1.708 174.068 175.800 -0.041 0.000 1.116 26 F CA -2.012 56.019 58.000 0.051 0.000 0.930 26 F CB 2.221 41.265 39.000 0.073 0.000 1.146 26 F HN 0.353 nan 8.300 nan 0.000 0.447 27 P HA 0.393 nan 4.420 nan 0.000 0.278 27 P C -1.331 175.938 177.300 -0.053 0.000 1.258 27 P CA -0.345 62.548 63.100 -0.346 0.000 0.811 27 P CB 1.339 32.242 31.700 -1.328 0.000 1.063 28 F N -1.310 118.590 119.950 -0.083 0.000 2.576 28 F HA 0.648 5.171 4.527 -0.007 0.000 0.313 28 F C -1.197 174.637 175.800 0.058 0.000 1.078 28 F CA -1.434 56.571 58.000 0.009 0.000 0.921 28 F CB 1.100 40.132 39.000 0.054 0.000 1.232 28 F HN -0.032 nan 8.300 nan 0.000 0.459 29 V N 3.401 123.473 119.914 0.264 0.000 2.394 29 V HA 0.367 4.483 4.120 -0.006 0.000 0.282 29 V C -1.426 174.944 176.094 0.460 0.000 1.031 29 V CA -0.617 61.800 62.300 0.195 0.000 0.881 29 V CB 1.097 32.987 31.823 0.112 0.000 0.982 29 V HN 0.796 nan 8.190 nan 0.000 0.451 30 Y N 4.643 125.108 120.300 0.274 0.000 2.354 30 Y HA 0.519 5.065 4.550 -0.006 0.000 0.330 30 Y C 0.534 176.541 175.900 0.178 0.000 1.011 30 Y CA -1.500 56.757 58.100 0.262 0.000 1.099 30 Y CB 1.200 39.859 38.460 0.331 0.000 1.179 30 Y HN 0.708 nan 8.280 nan 0.000 0.442 31 R N 5.328 125.567 120.500 -0.435 0.000 3.158 31 R HA -0.312 4.024 4.340 -0.006 0.000 0.244 31 R C -0.035 176.242 176.300 -0.040 0.000 0.900 31 R CA 1.001 56.908 56.100 -0.322 0.000 0.618 31 R CB -1.413 28.558 30.300 -0.547 0.000 1.061 31 R HN 0.943 nan 8.270 nan 0.000 0.471 32 N N -1.460 117.234 118.700 -0.010 0.000 2.863 32 N HA -0.207 4.529 4.740 -0.006 0.000 0.245 32 N C -0.517 174.984 175.510 -0.015 0.000 1.001 32 N CA 1.657 54.706 53.050 -0.002 0.000 0.901 32 N CB -0.386 38.094 38.487 -0.011 0.000 1.124 32 N HN 0.545 nan 8.380 nan 0.000 0.582 33 R N 0.902 121.404 120.500 0.003 0.000 2.562 33 R HA 0.348 4.684 4.340 -0.006 0.000 0.298 33 R C 0.171 176.268 176.300 -0.340 0.000 0.961 33 R CA -0.639 55.367 56.100 -0.156 0.000 0.881 33 R CB 2.198 32.404 30.300 -0.157 0.000 1.159 33 R HN 0.008 nan 8.270 nan 0.000 0.450 34 K N 2.889 123.052 120.400 -0.395 0.000 2.227 34 K HA 0.187 4.503 4.320 -0.006 0.000 0.280 34 K C -0.926 175.275 176.600 -0.665 0.000 1.041 34 K CA -0.434 55.595 56.287 -0.431 0.000 0.905 34 K CB 0.653 33.027 32.500 -0.210 0.000 1.068 34 K HN 0.572 nan 8.250 nan 0.000 0.470 35 H N 4.540 123.215 119.070 -0.657 0.000 2.505 35 H HA 0.165 4.717 4.556 -0.007 0.000 0.338 35 H C -0.314 174.627 175.328 -0.645 0.000 1.057 35 H CA -0.469 55.147 56.048 -0.720 0.000 1.202 35 H CB 0.938 29.895 29.762 -1.342 0.000 1.466 35 H HN 0.595 nan 8.280 nan 0.000 0.499 36 F N 0.459 120.259 119.950 -0.250 0.000 2.664 36 F HA 0.134 4.657 4.527 -0.006 0.000 0.303 36 F C 0.689 176.109 175.800 -0.635 0.000 1.092 36 F CA 0.001 57.856 58.000 -0.240 0.000 1.305 36 F CB 0.696 39.577 39.000 -0.197 0.000 1.054 36 F HN 0.415 nan 8.300 nan 0.000 0.565 37 D N -2.047 118.054 120.400 -0.498 0.000 2.692 37 D HA 0.249 4.885 4.640 -0.006 0.000 0.303 37 D C -0.863 175.264 176.300 -0.288 0.000 1.278 37 D CA -0.591 52.922 54.000 -0.813 0.000 0.852 37 D CB 1.465 42.008 40.800 -0.429 0.000 1.375 37 D HN -0.253 nan 8.370 nan 0.000 0.453 38 c N 0.200 118.651 118.600 -0.248 0.000 2.679 38 c HA 0.545 5.112 4.570 -0.006 0.000 0.417 38 c C 0.858 174.772 174.090 -0.292 0.000 1.302 38 c CA 0.180 56.363 56.329 -0.244 0.000 1.973 38 c CB 0.012 42.155 42.510 -0.612 0.000 2.715 38 c HN 0.442 nan 8.230 nan 0.000 0.628 39 T N -0.082 114.179 114.554 -0.488 0.000 2.883 39 T HA 0.521 4.867 4.350 -0.006 0.000 0.296 39 T C 0.291 174.799 174.700 -0.320 0.000 1.117 39 T CA -0.430 61.401 62.100 -0.449 0.000 1.006 39 T CB 1.398 69.830 68.868 -0.727 0.000 1.191 39 T HN 0.840 nan 8.240 nan 0.000 0.508 40 V N 0.945 120.824 119.914 -0.059 0.000 3.376 40 V HA 0.424 4.540 4.120 -0.006 0.000 0.313 40 V C 0.822 177.076 176.094 0.266 0.000 1.393 40 V CA -0.139 62.241 62.300 0.134 0.000 1.125 40 V CB -1.499 30.374 31.823 0.083 0.000 1.037 40 V HN 0.969 nan 8.190 nan 0.000 0.440 41 H N 2.132 121.275 119.070 0.121 0.000 3.184 41 H HA 0.382 4.935 4.556 -0.007 0.000 0.274 41 H C 1.425 176.980 175.328 0.378 0.000 0.962 41 H CA 0.572 56.760 56.048 0.233 0.000 1.441 41 H CB 0.039 29.932 29.762 0.218 0.000 1.518 41 H HN 0.682 nan 8.280 nan 0.000 0.539 42 G N 3.735 112.831 108.800 0.494 0.000 2.176 42 G HA2 -0.278 3.678 3.960 -0.006 0.000 0.252 42 G HA3 -0.278 3.678 3.960 -0.006 0.000 0.252 42 G C -0.099 174.821 174.900 0.034 0.000 1.024 42 G CA 0.549 45.783 45.100 0.223 0.000 0.755 42 G HN 1.140 nan 8.290 nan 0.000 0.507 43 S N -2.758 113.021 115.700 0.132 0.000 2.636 43 S HA 0.659 5.126 4.470 -0.006 0.000 0.266 43 S C 0.161 174.865 174.600 0.174 0.000 1.147 43 S CA -0.043 58.223 58.200 0.109 0.000 0.815 43 S CB 1.186 64.435 63.200 0.083 0.000 1.119 43 S HN 1.272 nan 8.310 nan 0.000 0.470 44 L N -0.006 121.331 121.223 0.190 0.000 2.357 44 L HA 0.604 4.940 4.340 -0.006 0.000 0.211 44 L C -0.047 176.967 176.870 0.239 0.000 1.075 44 L CA 0.884 55.829 54.840 0.175 0.000 0.830 44 L CB -0.171 41.969 42.059 0.135 0.000 0.996 44 L HN 0.699 nan 8.230 nan 0.000 0.467 45 F N 2.530 122.561 119.950 0.136 0.000 2.450 45 F HA 0.570 5.093 4.527 -0.006 0.000 0.332 45 F C -2.091 173.915 175.800 0.344 0.000 1.093 45 F CA -3.124 54.957 58.000 0.135 0.000 1.003 45 F CB 0.922 39.853 39.000 -0.116 0.000 1.151 45 F HN -0.103 nan 8.300 nan 0.000 0.474 46 P HA 0.003 nan 4.420 nan 0.000 0.265 46 P C -1.095 176.331 177.300 0.211 0.000 1.193 46 P CA 0.272 63.310 63.100 -0.103 0.000 0.765 46 P CB 0.311 31.845 31.700 -0.276 0.000 0.823 47 W N 2.789 124.092 121.300 0.006 0.000 3.039 47 W HA 0.598 5.255 4.660 -0.006 0.000 0.354 47 W C -1.537 174.928 176.519 -0.090 0.000 1.206 47 W CA -1.095 56.259 57.345 0.014 0.000 1.134 47 W CB 0.815 30.214 29.460 -0.102 0.000 1.493 47 W HN 0.624 nan 8.180 nan 0.000 0.591 48 c N -0.088 118.481 118.600 -0.052 0.000 3.170 48 c HA 0.702 5.268 4.570 -0.006 0.000 0.319 48 c C -0.035 173.794 174.090 -0.435 0.000 1.260 48 c CA -0.582 55.417 56.329 -0.549 0.000 1.374 48 c CB 1.207 43.558 42.510 -0.265 0.000 1.739 48 c HN 0.834 nan 8.230 nan 0.000 0.479 49 S N 0.528 115.491 115.700 -1.228 0.000 2.584 49 S HA 0.524 4.990 4.470 -0.006 0.000 0.273 49 S C 0.631 175.038 174.600 -0.321 0.000 1.311 49 S CA -0.674 57.244 58.200 -0.469 0.000 1.034 49 S CB 0.380 63.292 63.200 -0.479 0.000 0.939 49 S HN 0.771 nan 8.310 nan 0.000 0.513 50 L N 2.604 123.764 121.223 -0.105 0.000 2.592 50 L HA 0.363 4.699 4.340 -0.006 0.000 0.227 50 L C -0.009 176.806 176.870 -0.092 0.000 1.127 50 L CA 0.277 55.043 54.840 -0.123 0.000 0.884 50 L CB -0.152 41.851 42.059 -0.093 0.000 1.065 50 L HN 0.559 nan 8.230 nan 0.000 0.457 51 D N -0.921 119.450 120.400 -0.049 0.000 2.732 51 D HA 0.293 4.929 4.640 -0.006 0.000 0.229 51 D C 0.489 176.832 176.300 0.072 0.000 1.152 51 D CA -0.079 53.920 54.000 -0.001 0.000 0.854 51 D CB 2.527 43.328 40.800 0.001 0.000 1.590 51 D HN -0.146 nan 8.370 nan 0.000 0.468 52 A N 1.781 124.646 122.820 0.074 0.000 1.917 52 A HA -0.159 4.157 4.320 -0.006 0.000 0.219 52 A C 0.375 178.070 177.584 0.184 0.000 1.182 52 A CA 1.463 53.574 52.037 0.122 0.000 0.633 52 A CB -0.299 18.742 19.000 0.068 0.000 0.819 52 A HN 0.558 nan 8.150 nan 0.000 0.448 53 D N -1.932 118.558 120.400 0.150 0.000 2.392 53 D HA 0.410 5.046 4.640 -0.006 0.000 0.228 53 D C -0.581 175.851 176.300 0.219 0.000 1.074 53 D CA -0.439 53.671 54.000 0.183 0.000 0.838 53 D CB 0.570 41.435 40.800 0.109 0.000 1.067 53 D HN 0.304 nan 8.370 nan 0.000 0.511 54 Y N 2.918 123.351 120.300 0.222 0.000 2.802 54 Y HA 0.141 4.687 4.550 -0.007 0.000 0.333 54 Y C 0.714 176.707 175.900 0.155 0.000 1.244 54 Y CA 0.143 58.378 58.100 0.226 0.000 1.558 54 Y CB 0.420 39.130 38.460 0.418 0.000 1.233 54 Y HN 0.292 nan 8.280 nan 0.000 0.547 55 V N 3.075 122.678 119.914 -0.518 0.000 3.017 55 V HA 0.513 4.629 4.120 -0.006 0.000 0.354 55 V C 0.829 176.589 176.094 -0.557 0.000 1.389 55 V CA 0.133 62.183 62.300 -0.417 0.000 1.163 55 V CB 0.136 31.855 31.823 -0.172 0.000 1.178 55 V HN 1.251 nan 8.190 nan 0.000 0.547 56 G N 1.127 109.228 108.800 -1.166 0.000 2.213 56 G HA2 -0.211 3.745 3.960 -0.006 0.000 0.226 56 G HA3 -0.211 3.745 3.960 -0.006 0.000 0.226 56 G C 0.304 175.127 174.900 -0.128 0.000 0.992 56 G CA 0.021 44.809 45.100 -0.521 0.000 0.632 56 G HN 0.599 nan 8.290 nan 0.000 0.511 57 R N 0.777 121.175 120.500 -0.169 0.000 2.229 57 R HA 0.580 4.916 4.340 -0.006 0.000 0.328 57 R C 0.185 176.586 176.300 0.168 0.000 1.009 57 R CA 0.000 56.073 56.100 -0.046 0.000 0.864 57 R CB 0.792 31.035 30.300 -0.095 0.000 1.085 57 R HN 0.586 nan 8.270 nan 0.000 0.453 58 W N 1.758 123.014 121.300 -0.073 0.000 2.937 58 W HA 0.490 5.146 4.660 -0.007 0.000 0.360 58 W C -1.807 174.635 176.519 -0.129 0.000 1.215 58 W CA -1.086 56.222 57.345 -0.062 0.000 1.183 58 W CB 0.882 30.324 29.460 -0.030 0.000 1.458 58 W HN 0.498 nan 8.180 nan 0.000 0.574 59 K N 0.267 120.742 120.400 0.125 0.000 2.575 59 K HA 0.502 4.818 4.320 -0.006 0.000 0.279 59 K C -2.113 174.625 176.600 0.229 0.000 0.969 59 K CA -0.820 55.398 56.287 -0.116 0.000 0.868 59 K CB 1.959 34.396 32.500 -0.106 0.000 1.457 59 K HN 0.261 nan 8.250 nan 0.000 0.426 60 Y N 0.603 121.093 120.300 0.315 0.000 2.346 60 Y HA 0.211 4.757 4.550 -0.007 0.000 0.330 60 Y C 0.292 176.371 175.900 0.299 0.000 1.178 60 Y CA -0.471 57.903 58.100 0.456 0.000 1.331 60 Y CB 0.980 39.719 38.460 0.464 0.000 1.253 60 Y HN 0.519 nan 8.280 nan 0.000 0.529 61 c N 3.594 122.444 118.600 0.417 0.000 2.435 61 c HA 0.723 5.289 4.570 -0.006 0.000 0.375 61 c C 0.772 175.033 174.090 0.284 0.000 1.281 61 c CA -0.832 55.582 56.329 0.142 0.000 1.963 61 c CB -0.963 41.359 42.510 -0.314 0.000 2.490 61 c HN 0.910 nan 8.230 nan 0.000 0.557 62 A N 2.463 125.427 122.820 0.241 0.000 2.248 62 A HA 0.384 4.700 4.320 -0.006 0.000 0.316 62 A C 1.306 179.095 177.584 0.342 0.000 1.101 62 A CA -0.154 52.055 52.037 0.286 0.000 0.875 62 A CB 0.235 19.351 19.000 0.193 0.000 1.207 62 A HN 0.836 nan 8.150 nan 0.000 0.504 63 Q N 0.439 120.422 119.800 0.305 0.000 2.112 63 Q HA -0.250 4.087 4.340 -0.006 0.000 0.206 63 Q C 1.956 178.139 176.000 0.305 0.000 0.987 63 Q CA 2.566 58.544 55.803 0.291 0.000 0.858 63 Q CB -0.244 28.579 28.738 0.142 0.000 0.905 63 Q HN 0.846 nan 8.270 nan 0.000 0.420 64 R N -0.352 120.275 120.500 0.211 0.000 2.237 64 R HA -0.062 4.274 4.340 -0.006 0.000 0.219 64 R C 1.120 177.533 176.300 0.187 0.000 1.080 64 R CA 1.419 57.622 56.100 0.172 0.000 0.995 64 R CB -0.149 30.222 30.300 0.118 0.000 0.875 64 R HN 0.135 nan 8.270 nan 0.000 0.462 65 D N 0.244 120.757 120.400 0.188 0.000 2.277 65 D HA -0.060 4.576 4.640 -0.006 0.000 0.208 65 D C -0.099 176.310 176.300 0.182 0.000 0.962 65 D CA 0.626 54.702 54.000 0.127 0.000 0.865 65 D CB -0.083 40.736 40.800 0.031 0.000 0.939 65 D HN 0.176 nan 8.370 nan 0.000 0.510 66 Y N 1.263 121.656 120.300 0.154 0.000 2.597 66 Y HA 0.169 4.715 4.550 -0.006 0.000 0.336 66 Y C 1.143 177.089 175.900 0.075 0.000 1.216 66 Y CA -0.639 57.512 58.100 0.085 0.000 1.463 66 Y CB 0.379 38.836 38.460 -0.004 0.000 1.303 66 Y HN -0.155 nan 8.280 nan 0.000 0.576 67 A N 3.472 126.280 122.820 -0.019 0.000 2.520 67 A HA 0.264 4.581 4.320 -0.006 0.000 0.235 67 A C -0.016 177.571 177.584 0.004 0.000 1.065 67 A CA -0.428 51.545 52.037 -0.106 0.000 0.764 67 A CB 0.086 18.760 19.000 -0.542 0.000 1.002 67 A HN 0.688 nan 8.150 nan 0.000 0.502 68 K N 0.290 120.712 120.400 0.036 0.000 2.139 68 K HA 0.484 4.800 4.320 -0.006 0.000 0.243 68 K C -0.371 176.178 176.600 -0.086 0.000 0.983 68 K CA -0.378 55.914 56.287 0.009 0.000 0.890 68 K CB 1.136 33.668 32.500 0.054 0.000 1.090 68 K HN 0.721 nan 8.250 nan 0.000 0.445 69 c N 0.946 119.446 118.600 -0.166 0.000 2.665 69 c HA 0.143 4.709 4.570 -0.006 0.000 0.416 69 c C 0.180 173.963 174.090 -0.512 0.000 1.305 69 c CA -0.735 55.331 56.329 -0.438 0.000 1.903 69 c CB -0.450 41.639 42.510 -0.702 0.000 2.704 69 c HN 0.331 nan 8.230 nan 0.000 0.629 70 V N 3.913 123.503 119.914 -0.539 0.000 2.357 70 V HA 0.456 4.573 4.120 -0.006 0.000 0.284 70 V C -0.378 175.581 176.094 -0.226 0.000 1.018 70 V CA -0.022 62.121 62.300 -0.261 0.000 0.841 70 V CB 0.423 32.211 31.823 -0.058 0.000 0.991 70 V HN 0.699 nan 8.190 nan 0.000 0.437 71 F N 5.985 126.056 119.950 0.202 0.000 2.520 71 F HA 0.669 5.196 4.527 -0.001 0.000 0.322 71 F C -1.635 174.250 175.800 0.142 0.000 1.103 71 F CA -1.940 56.187 58.000 0.211 0.000 0.926 71 F CB 2.210 41.302 39.000 0.153 0.000 1.154 71 F HN 0.360 nan 8.300 nan 0.000 0.453 72 P HA 0.462 nan 4.420 nan 0.000 0.280 72 P C -1.405 176.110 177.300 0.358 0.000 1.272 72 P CA -0.359 62.930 63.100 0.315 0.000 0.819 72 P CB 1.427 33.202 31.700 0.124 0.000 1.122 73 F N -1.687 118.416 119.950 0.254 0.000 2.599 73 F HA 0.640 5.163 4.527 -0.006 0.000 0.311 73 F C -0.806 175.160 175.800 0.276 0.000 1.076 73 F CA -1.498 56.631 58.000 0.214 0.000 0.937 73 F CB 0.884 39.981 39.000 0.161 0.000 1.282 73 F HN 0.017 nan 8.300 nan 0.000 0.460 74 I N 3.494 124.331 120.570 0.446 0.000 2.342 74 I HA 0.268 4.435 4.170 -0.006 0.000 0.291 74 I C -1.367 175.117 176.117 0.611 0.000 1.010 74 I CA -0.721 60.804 61.300 0.376 0.000 1.308 74 I CB 1.166 39.321 38.000 0.257 0.000 1.400 74 I HN 0.661 nan 8.210 nan 0.000 0.488 75 Y N 5.224 125.772 120.300 0.412 0.000 2.361 75 Y HA 0.509 5.054 4.550 -0.008 0.000 0.328 75 Y C 0.467 176.572 175.900 0.341 0.000 1.044 75 Y CA -1.357 57.010 58.100 0.444 0.000 1.085 75 Y CB 1.721 40.376 38.460 0.324 0.000 1.194 75 Y HN 0.756 nan 8.280 nan 0.000 0.438 76 G N 3.283 112.130 108.800 0.079 0.000 2.225 76 G HA2 0.024 3.981 3.960 -0.006 0.000 0.267 76 G HA3 0.024 3.981 3.960 -0.006 0.000 0.267 76 G C 1.141 176.036 174.900 -0.008 0.000 1.024 76 G CA 1.001 46.032 45.100 -0.116 0.000 0.784 76 G HN 2.240 nan 8.290 nan 0.000 0.507 77 G N -1.853 106.996 108.800 0.081 0.000 2.168 77 G HA2 -0.266 3.690 3.960 -0.006 0.000 0.263 77 G HA3 -0.266 3.690 3.960 -0.006 0.000 0.263 77 G C 0.391 175.316 174.900 0.042 0.000 0.977 77 G CA 1.302 46.439 45.100 0.061 0.000 0.659 77 G HN 0.940 nan 8.290 nan 0.000 0.533 78 K N -0.069 120.370 120.400 0.065 0.000 2.267 78 K HA 0.506 4.822 4.320 -0.006 0.000 0.246 78 K C -0.072 176.527 176.600 -0.002 0.000 0.954 78 K CA -0.941 55.336 56.287 -0.016 0.000 0.824 78 K CB 1.868 34.309 32.500 -0.099 0.000 1.167 78 K HN 0.225 nan 8.250 nan 0.000 0.431 79 K N 2.128 122.436 120.400 -0.154 0.000 2.248 79 K HA 0.214 4.530 4.320 -0.006 0.000 0.281 79 K C -1.168 175.182 176.600 -0.418 0.000 1.054 79 K CA -0.255 55.933 56.287 -0.165 0.000 0.903 79 K CB 0.404 32.833 32.500 -0.118 0.000 1.077 79 K HN 0.368 nan 8.250 nan 0.000 0.474 80 Y N 2.366 122.388 120.300 -0.464 0.000 2.352 80 Y HA 0.172 4.718 4.550 -0.007 0.000 0.339 80 Y C 0.728 176.369 175.900 -0.431 0.000 0.992 80 Y CA -0.524 57.211 58.100 -0.608 0.000 1.100 80 Y CB 1.957 39.693 38.460 -1.206 0.000 1.192 80 Y HN 0.658 nan 8.280 nan 0.000 0.458 81 E N 1.105 121.186 120.200 -0.200 0.000 2.476 81 E HA 0.074 4.420 4.350 -0.006 0.000 0.199 81 E C 0.301 176.561 176.600 -0.566 0.000 1.021 81 E CA 0.380 56.651 56.400 -0.214 0.000 0.907 81 E CB 0.635 30.216 29.700 -0.198 0.000 0.974 81 E HN 0.761 nan 8.360 nan 0.000 0.489 82 T N -2.952 111.367 114.554 -0.391 0.000 2.778 82 T HA 0.377 4.723 4.350 -0.006 0.000 0.293 82 T C 0.291 175.038 174.700 0.078 0.000 1.144 82 T CA -0.814 60.986 62.100 -0.499 0.000 1.010 82 T CB 1.115 69.819 68.868 -0.275 0.000 1.325 82 T HN -0.066 nan 8.240 nan 0.000 0.515 83 c N 1.231 119.914 118.600 0.138 0.000 2.700 83 c HA 0.748 5.314 4.570 -0.006 0.000 0.397 83 c C 1.017 175.084 174.090 -0.039 0.000 1.301 83 c CA -0.086 56.319 56.329 0.126 0.000 2.219 83 c CB 0.262 42.846 42.510 0.123 0.000 2.699 83 c HN 1.054 nan 8.230 nan 0.000 0.669 84 T N -0.059 114.326 114.554 -0.281 0.000 2.916 84 T HA 0.355 4.701 4.350 -0.006 0.000 0.305 84 T C 0.268 174.846 174.700 -0.204 0.000 1.119 84 T CA -0.481 61.483 62.100 -0.227 0.000 1.008 84 T CB 1.280 69.973 68.868 -0.292 0.000 1.129 84 T HN 0.708 nan 8.240 nan 0.000 0.480 85 K N 3.191 123.598 120.400 0.011 0.000 2.400 85 K HA 0.276 4.592 4.320 -0.006 0.000 0.194 85 K C 0.743 177.451 176.600 0.180 0.000 1.033 85 K CA 0.186 56.547 56.287 0.124 0.000 1.021 85 K CB -0.215 32.344 32.500 0.098 0.000 0.808 85 K HN 0.570 nan 8.250 nan 0.000 0.505 86 I N 1.664 122.334 120.570 0.166 0.000 2.752 86 I HA 0.069 4.235 4.170 -0.006 0.000 0.289 86 I C 1.430 177.787 176.117 0.400 0.000 1.197 86 I CA 1.607 63.057 61.300 0.249 0.000 1.432 86 I CB -0.349 37.825 38.000 0.289 0.000 1.359 86 I HN 0.621 nan 8.210 nan 0.000 0.571 87 G N 4.695 113.654 108.800 0.264 0.000 2.199 87 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.254 87 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.254 87 G C 0.442 175.292 174.900 -0.084 0.000 0.982 87 G CA 0.396 45.592 45.100 0.160 0.000 0.632 87 G HN 0.771 nan 8.290 nan 0.000 0.529 88 S N -0.571 115.132 115.700 0.004 0.000 2.472 88 S HA 0.711 5.177 4.470 -0.006 0.000 0.303 88 S C 1.451 176.005 174.600 -0.076 0.000 1.099 88 S CA -0.187 57.969 58.200 -0.074 0.000 1.077 88 S CB 1.085 64.362 63.200 0.128 0.000 1.031 88 S HN 0.232 nan 8.310 nan 0.000 0.487 89 M N 3.108 122.584 119.600 -0.206 0.000 2.562 89 M HA 0.109 4.586 4.480 -0.006 0.000 0.257 89 M C 0.154 176.044 176.300 -0.684 0.000 1.099 89 M CA 1.148 56.122 55.300 -0.545 0.000 1.099 89 M CB -0.010 32.068 32.600 -0.869 0.000 1.427 89 M HN 0.799 nan 8.290 nan 0.000 0.489 90 W N -1.706 119.612 121.300 0.030 0.000 4.084 90 W HA 0.387 5.043 4.660 -0.008 0.000 0.203 90 W C 0.172 176.681 176.519 -0.018 0.000 1.101 90 W CA -0.482 56.855 57.345 -0.014 0.000 1.673 90 W CB 0.363 29.772 29.460 -0.086 0.000 0.705 90 W HN -0.075 nan 8.180 nan 0.000 0.897 91 M N 0.074 119.849 119.600 0.292 0.000 2.569 91 M HA 0.563 5.039 4.480 -0.006 0.000 0.279 91 M C -0.519 176.025 176.300 0.407 0.000 1.253 91 M CA -0.771 54.664 55.300 0.225 0.000 0.867 91 M CB 1.739 34.312 32.600 -0.045 0.000 1.727 91 M HN -0.203 nan 8.290 nan 0.000 0.467 92 S N 3.143 119.021 115.700 0.297 0.000 2.568 92 S HA 0.524 4.990 4.470 -0.006 0.000 0.282 92 S C -1.077 173.766 174.600 0.403 0.000 1.338 92 S CA -0.185 58.169 58.200 0.257 0.000 1.045 92 S CB -0.038 63.242 63.200 0.133 0.000 0.873 92 S HN 0.631 nan 8.310 nan 0.000 0.516 93 W N 0.673 122.027 121.300 0.090 0.000 3.038 93 W HA 0.681 5.340 4.660 -0.002 0.000 0.347 93 W C -1.209 175.271 176.519 -0.066 0.000 1.219 93 W CA -1.516 55.840 57.345 0.019 0.000 1.142 93 W CB 0.417 29.767 29.460 -0.184 0.000 1.484 93 W HN 0.835 nan 8.180 nan 0.000 0.586 94 c N -0.275 118.302 118.600 -0.039 0.000 3.173 94 c HA 0.730 5.296 4.570 -0.006 0.000 0.310 94 c C 0.158 173.966 174.090 -0.469 0.000 1.306 94 c CA -0.632 55.395 56.329 -0.504 0.000 1.426 94 c CB 1.221 43.590 42.510 -0.235 0.000 1.800 94 c HN 0.832 nan 8.230 nan 0.000 0.470 95 S N -0.006 114.962 115.700 -1.219 0.000 2.592 95 S HA 0.521 4.987 4.470 -0.006 0.000 0.271 95 S C 0.351 174.738 174.600 -0.354 0.000 1.326 95 S CA -0.584 57.254 58.200 -0.603 0.000 1.024 95 S CB 0.285 63.059 63.200 -0.709 0.000 0.921 95 S HN 0.762 nan 8.310 nan 0.000 0.527 96 L N 3.149 124.255 121.223 -0.195 0.000 2.741 96 L HA 0.292 4.629 4.340 -0.006 0.000 0.237 96 L C 0.391 177.220 176.870 -0.068 0.000 1.178 96 L CA -0.211 54.540 54.840 -0.149 0.000 0.973 96 L CB -0.307 41.666 42.059 -0.143 0.000 1.255 96 L HN 0.745 nan 8.230 nan 0.000 0.498 97 S N -3.144 112.499 115.700 -0.094 0.000 2.588 97 S HA 0.450 4.916 4.470 -0.006 0.000 0.269 97 S C -2.580 172.070 174.600 0.083 0.000 1.157 97 S CA -0.978 57.230 58.200 0.014 0.000 0.824 97 S CB 1.877 65.004 63.200 -0.122 0.000 1.126 97 S HN -0.268 nan 8.310 nan 0.000 0.464 98 P HA 0.077 nan 4.420 nan 0.000 0.225 98 P C -0.229 177.210 177.300 0.231 0.000 1.148 98 P CA 1.065 64.281 63.100 0.194 0.000 0.779 98 P CB -0.162 31.633 31.700 0.159 0.000 0.780 99 N N -1.661 117.146 118.700 0.178 0.000 2.648 99 N HA 0.074 4.811 4.740 -0.006 0.000 0.261 99 N C 0.273 175.871 175.510 0.146 0.000 1.138 99 N CA -0.447 52.718 53.050 0.191 0.000 0.804 99 N CB 0.317 38.878 38.487 0.124 0.000 1.237 99 N HN -0.216 nan 8.380 nan 0.000 0.532 100 Y N 3.527 123.928 120.300 0.170 0.000 2.181 100 Y HA -0.157 4.389 4.550 -0.005 0.000 0.288 100 Y C 1.372 177.328 175.900 0.094 0.000 1.146 100 Y CA 1.726 59.885 58.100 0.099 0.000 1.164 100 Y CB 0.163 38.754 38.460 0.218 0.000 0.982 100 Y HN 0.541 nan 8.280 nan 0.000 0.515 101 D N 0.405 120.865 120.400 0.101 0.000 2.133 101 D HA -0.218 4.418 4.640 -0.006 0.000 0.195 101 D C 2.033 178.254 176.300 -0.131 0.000 0.997 101 D CA 1.770 55.765 54.000 -0.007 0.000 0.840 101 D CB -0.235 40.646 40.800 0.135 0.000 0.947 101 D HN 0.441 nan 8.370 nan 0.000 0.452 102 K N 0.130 120.482 120.400 -0.080 0.000 2.021 102 K HA -0.084 4.232 4.320 -0.006 0.000 0.205 102 K C 1.175 177.687 176.600 -0.145 0.000 1.047 102 K CA 1.089 57.329 56.287 -0.077 0.000 0.943 102 K CB 0.316 32.810 32.500 -0.010 0.000 0.725 102 K HN -0.097 nan 8.250 nan 0.000 0.439 103 D N 0.195 120.464 120.400 -0.218 0.000 2.271 103 D HA -0.011 4.625 4.640 -0.006 0.000 0.206 103 D C 0.142 176.184 176.300 -0.430 0.000 0.967 103 D CA 0.283 54.087 54.000 -0.328 0.000 0.867 103 D CB 0.292 40.756 40.800 -0.560 0.000 0.960 103 D HN 0.121 nan 8.370 nan 0.000 0.509 104 R N -0.314 119.834 120.500 -0.587 0.000 3.758 104 R HA -0.165 4.171 4.340 -0.006 0.000 0.299 104 R C -0.172 176.024 176.300 -0.173 0.000 1.182 104 R CA 0.702 56.389 56.100 -0.687 0.000 0.809 104 R CB -2.784 27.260 30.300 -0.426 0.000 1.249 104 R HN 0.247 nan 8.270 nan 0.000 0.497 105 A N 0.931 123.605 122.820 -0.243 0.000 2.290 105 A HA 0.706 5.022 4.320 -0.006 0.000 0.310 105 A C 0.269 177.888 177.584 0.058 0.000 1.202 105 A CA -0.183 51.715 52.037 -0.232 0.000 0.837 105 A CB 0.911 19.464 19.000 -0.746 0.000 1.139 105 A HN 0.452 nan 8.150 nan 0.000 0.509 106 W N 1.400 122.588 121.300 -0.187 0.000 2.923 106 W HA 0.700 5.355 4.660 -0.007 0.000 0.373 106 W C -1.486 174.895 176.519 -0.228 0.000 1.205 106 W CA -0.811 56.415 57.345 -0.199 0.000 1.180 106 W CB 0.689 29.987 29.460 -0.270 0.000 1.477 106 W HN 0.926 nan 8.180 nan 0.000 0.581 107 K N 0.127 120.529 120.400 0.004 0.000 2.575 107 K HA 0.531 4.848 4.320 -0.006 0.000 0.279 107 K C -2.030 174.655 176.600 0.142 0.000 0.969 107 K CA -0.812 55.360 56.287 -0.192 0.000 0.868 107 K CB 2.128 34.535 32.500 -0.155 0.000 1.457 107 K HN 0.412 nan 8.250 nan 0.000 0.426 108 Y N 0.381 120.821 120.300 0.233 0.000 2.300 108 Y HA 0.280 4.825 4.550 -0.007 0.000 0.328 108 Y C 0.563 176.559 175.900 0.159 0.000 1.270 108 Y CA -0.459 57.813 58.100 0.288 0.000 1.352 108 Y CB 1.152 39.745 38.460 0.222 0.000 1.286 108 Y HN 0.527 nan 8.280 nan 0.000 0.536 109 c N 0.000 118.809 118.600 0.348 0.000 2.653 109 c HA 0.000 4.566 4.570 -0.006 0.000 0.325 109 c CA 0.000 56.455 56.329 0.210 0.000 1.963 109 c CB 0.000 42.625 42.510 0.191 0.000 2.134 109 c HN 0.000 nan 8.230 nan 0.000 0.568