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 1xd5_1_C DATA FIRST_RESID 1 DATA SEQUENCE SDRLNSGHQL DTGGSLAEGG YLFIIQNDcN LVLYDNNRAV WASGTNGKAS DATA SEQUENCE GcVLKMQNDG NLVIYSGSRA IWASNTNRQN GNYYLILQRD RNVVIYDNSN DATA SEQUENCE NAIWATHTNV G 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 0.000 174.631 174.600 0.052 0.000 1.055 1 S CA 0.000 58.215 58.200 0.026 0.000 1.107 1 S CB 0.000 63.207 63.200 0.012 0.000 0.593 2 D N 1.870 122.299 120.400 0.048 0.000 2.349 2 D HA 0.128 4.768 4.640 -0.001 0.000 0.214 2 D C 0.553 176.911 176.300 0.096 0.000 1.063 2 D CA 0.014 54.059 54.000 0.075 0.000 0.847 2 D CB -0.023 40.814 40.800 0.062 0.000 0.933 2 D HN 0.665 nan 8.370 nan 0.000 0.513 3 R N -0.854 119.694 120.500 0.081 0.000 2.837 3 R HA 0.671 5.011 4.340 -0.001 0.000 0.271 3 R C -1.643 174.725 176.300 0.114 0.000 0.993 3 R CA -1.182 54.991 56.100 0.122 0.000 0.931 3 R CB 1.415 31.783 30.300 0.113 0.000 1.206 3 R HN -0.013 nan 8.270 nan 0.000 0.474 4 L N 1.978 123.305 121.223 0.175 0.000 2.372 4 L HA 0.475 4.815 4.340 -0.001 0.000 0.274 4 L C -1.346 175.656 176.870 0.221 0.000 0.988 4 L CA -0.552 54.387 54.840 0.165 0.000 0.833 4 L CB 1.804 43.978 42.059 0.191 0.000 1.236 4 L HN 0.648 nan 8.230 nan 0.000 0.410 5 N N 1.968 120.778 118.700 0.184 0.000 2.515 5 N HA 0.298 5.038 4.740 -0.001 0.000 0.279 5 N C -0.318 175.412 175.510 0.367 0.000 1.164 5 N CA -0.177 53.040 53.050 0.278 0.000 0.982 5 N CB 1.416 40.021 38.487 0.196 0.000 1.170 5 N HN 0.739 nan 8.380 nan 0.000 0.474 6 S N -0.428 115.467 115.700 0.323 0.000 2.558 6 S HA 0.258 4.728 4.470 -0.001 0.000 0.287 6 S C 1.333 176.038 174.600 0.176 0.000 1.321 6 S CA 0.226 58.579 58.200 0.255 0.000 1.048 6 S CB 0.562 63.935 63.200 0.288 0.000 0.844 6 S HN 0.902 nan 8.310 nan 0.000 0.512 7 G N 1.156 109.993 108.800 0.061 0.000 2.176 7 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.253 7 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.253 7 G C 0.046 174.759 174.900 -0.311 0.000 0.979 7 G CA 0.384 45.409 45.100 -0.124 0.000 0.641 7 G HN 0.970 nan 8.290 nan 0.000 0.530 8 H N 0.151 119.267 119.070 0.077 0.000 2.771 8 H HA 0.647 5.202 4.556 -0.001 0.000 0.367 8 H C 0.213 175.588 175.328 0.079 0.000 1.172 8 H CA 0.131 56.221 56.048 0.070 0.000 1.186 8 H CB 1.650 31.456 29.762 0.073 0.000 1.790 8 H HN 0.628 nan 8.280 nan 0.000 0.556 9 Q N 0.941 120.863 119.800 0.203 0.000 2.456 9 Q HA 0.529 4.868 4.340 -0.001 0.000 0.283 9 Q C -1.550 174.528 176.000 0.130 0.000 1.084 9 Q CA -1.017 54.875 55.803 0.148 0.000 0.801 9 Q CB 2.250 31.051 28.738 0.105 0.000 1.434 9 Q HN 0.427 nan 8.270 nan 0.000 0.419 10 L N 2.434 123.725 121.223 0.114 0.000 2.264 10 L HA 0.364 4.703 4.340 -0.001 0.000 0.289 10 L C -0.390 176.523 176.870 0.070 0.000 1.044 10 L CA -0.856 54.037 54.840 0.088 0.000 0.807 10 L CB 1.031 43.140 42.059 0.083 0.000 1.192 10 L HN 0.650 nan 8.230 nan 0.000 0.425 11 D N 1.321 121.756 120.400 0.058 0.000 2.363 11 D HA 0.051 4.690 4.640 -0.001 0.000 0.240 11 D C 0.291 176.613 176.300 0.037 0.000 1.236 11 D CA -0.042 53.986 54.000 0.046 0.000 0.927 11 D CB 0.560 41.383 40.800 0.039 0.000 1.150 11 D HN 0.399 nan 8.370 nan 0.000 0.458 12 T N 0.296 114.868 114.554 0.030 0.000 2.905 12 T HA 0.345 4.695 4.350 -0.001 0.000 0.299 12 T C 1.392 176.103 174.700 0.018 0.000 1.024 12 T CA 0.862 62.975 62.100 0.021 0.000 1.151 12 T CB 0.357 69.237 68.868 0.019 0.000 0.987 12 T HN 0.605 nan 8.240 nan 0.000 0.535 13 G N 2.522 111.330 108.800 0.014 0.000 2.205 13 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.261 13 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.261 13 G C 0.507 175.421 174.900 0.023 0.000 0.980 13 G CA -0.063 45.046 45.100 0.016 0.000 0.632 13 G HN 1.151 nan 8.290 nan 0.000 0.533 14 G N -0.145 108.672 108.800 0.027 0.000 2.569 14 G HA2 0.692 4.652 3.960 -0.001 0.000 0.249 14 G HA3 0.692 4.652 3.960 -0.001 0.000 0.249 14 G C 0.242 175.170 174.900 0.047 0.000 1.216 14 G CA 1.114 46.238 45.100 0.040 0.000 0.845 14 G HN 1.766 nan 8.290 nan 0.000 0.568 15 S N -0.320 115.422 115.700 0.071 0.000 2.596 15 S HA 0.642 5.112 4.470 -0.001 0.000 0.270 15 S C -0.891 173.791 174.600 0.136 0.000 1.155 15 S CA -0.989 57.274 58.200 0.105 0.000 0.827 15 S CB 1.338 64.606 63.200 0.113 0.000 1.130 15 S HN 0.545 nan 8.310 nan 0.000 0.467 16 L N 1.238 122.582 121.223 0.203 0.000 2.325 16 L HA 0.831 5.170 4.340 -0.001 0.000 0.279 16 L C 0.165 177.145 176.870 0.184 0.000 1.054 16 L CA -0.808 54.147 54.840 0.191 0.000 0.804 16 L CB 1.500 43.700 42.059 0.235 0.000 1.200 16 L HN 0.987 nan 8.230 nan 0.000 0.436 17 A N 2.164 125.065 122.820 0.135 0.000 2.371 17 A HA 0.690 5.009 4.320 -0.001 0.000 0.311 17 A C -0.809 176.836 177.584 0.102 0.000 1.068 17 A CA -0.379 51.731 52.037 0.122 0.000 0.744 17 A CB 1.679 20.729 19.000 0.082 0.000 1.239 17 A HN 0.673 nan 8.150 nan 0.000 0.435 18 E N 1.651 121.916 120.200 0.108 0.000 2.923 18 E HA 0.481 4.830 4.350 -0.001 0.000 0.266 18 E C 0.650 177.215 176.600 -0.059 0.000 1.157 18 E CA 0.738 57.177 56.400 0.066 0.000 0.795 18 E CB 0.207 30.002 29.700 0.158 0.000 1.454 18 E HN 1.958 nan 8.360 nan 0.000 0.386 19 G N 2.363 111.119 108.800 -0.074 0.000 2.591 19 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.298 19 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.298 19 G C 0.994 175.818 174.900 -0.128 0.000 1.195 19 G CA 0.113 45.131 45.100 -0.137 0.000 0.989 19 G HN 0.964 nan 8.290 nan 0.000 0.551 20 G N -0.268 108.392 108.800 -0.233 0.000 2.848 20 G HA2 0.382 4.341 3.960 -0.001 0.000 0.208 20 G HA3 0.382 4.341 3.960 -0.001 0.000 0.208 20 G C 0.480 175.420 174.900 0.067 0.000 1.152 20 G CA 0.515 45.554 45.100 -0.102 0.000 0.789 20 G HN 0.635 nan 8.290 nan 0.000 0.531 21 Y N -0.162 120.184 120.300 0.078 0.000 2.320 21 Y HA 0.585 5.134 4.550 -0.002 0.000 0.334 21 Y C 0.103 176.084 175.900 0.136 0.000 1.055 21 Y CA -1.079 57.085 58.100 0.107 0.000 1.143 21 Y CB 1.402 39.908 38.460 0.075 0.000 1.193 21 Y HN -0.207 nan 8.280 nan 0.000 0.477 22 L N 4.407 125.850 121.223 0.365 0.000 2.410 22 L HA 0.391 4.731 4.340 -0.001 0.000 0.270 22 L C -1.304 175.810 176.870 0.406 0.000 0.983 22 L CA -0.732 54.303 54.840 0.325 0.000 0.822 22 L CB 2.071 44.291 42.059 0.268 0.000 1.285 22 L HN 0.536 nan 8.230 nan 0.000 0.409 23 F N 5.074 125.118 119.950 0.158 0.000 2.347 23 F HA 0.615 5.143 4.527 0.002 0.000 0.366 23 F C -0.590 175.285 175.800 0.125 0.000 1.107 23 F CA -0.783 57.288 58.000 0.119 0.000 1.058 23 F CB 1.122 40.166 39.000 0.073 0.000 1.236 23 F HN 0.264 nan 8.300 nan 0.000 0.456 24 I N 7.176 127.678 120.570 -0.114 0.000 2.545 24 I HA 0.467 4.636 4.170 -0.001 0.000 0.292 24 I C -1.492 174.514 176.117 -0.185 0.000 1.040 24 I CA -1.113 60.151 61.300 -0.060 0.000 1.068 24 I CB 1.494 39.560 38.000 0.109 0.000 1.251 24 I HN 0.481 nan 8.210 nan 0.000 0.424 25 I N 7.470 127.958 120.570 -0.136 0.000 2.291 25 I HA 0.276 4.445 4.170 -0.001 0.000 0.292 25 I C -0.129 175.961 176.117 -0.045 0.000 1.064 25 I CA 0.362 61.592 61.300 -0.117 0.000 1.269 25 I CB 0.555 38.505 38.000 -0.083 0.000 1.418 25 I HN 0.600 nan 8.210 nan 0.000 0.485 26 Q N 5.313 125.089 119.800 -0.040 0.000 2.256 26 Q HA 0.267 4.607 4.340 -0.001 0.000 0.232 26 Q C 0.906 176.902 176.000 -0.007 0.000 0.965 26 Q CA -0.667 55.133 55.803 -0.005 0.000 0.908 26 Q CB 0.687 29.434 28.738 0.016 0.000 1.209 26 Q HN 0.567 nan 8.270 nan 0.000 0.489 27 N N 1.590 120.291 118.700 0.002 0.000 2.192 27 N HA -0.171 4.568 4.740 -0.001 0.000 0.188 27 N C 0.765 176.275 175.510 -0.001 0.000 1.013 27 N CA 1.488 54.539 53.050 0.002 0.000 0.863 27 N CB -0.123 38.366 38.487 0.004 0.000 0.990 27 N HN 0.627 nan 8.380 nan 0.000 0.430 28 D N -0.191 120.206 120.400 -0.005 0.000 2.324 28 D HA 0.036 4.675 4.640 -0.001 0.000 0.235 28 D C 0.465 176.752 176.300 -0.021 0.000 1.095 28 D CA -0.213 53.782 54.000 -0.010 0.000 0.871 28 D CB -0.617 40.178 40.800 -0.008 0.000 0.906 28 D HN 0.155 nan 8.370 nan 0.000 0.522 29 c N -0.702 117.883 118.600 -0.025 0.000 4.593 29 c HA -0.204 4.365 4.570 -0.001 0.000 0.263 29 c C 0.518 174.560 174.090 -0.080 0.000 1.378 29 c CA -0.021 56.285 56.329 -0.037 0.000 1.666 29 c CB -3.086 39.412 42.510 -0.020 0.000 1.603 29 c HN 0.671 nan 8.230 nan 0.000 0.704 30 N N 0.102 118.748 118.700 -0.090 0.000 2.499 30 N HA 0.501 5.240 4.740 -0.001 0.000 0.281 30 N C -0.419 174.980 175.510 -0.185 0.000 1.098 30 N CA -0.531 52.431 53.050 -0.146 0.000 0.979 30 N CB 0.520 38.938 38.487 -0.116 0.000 1.121 30 N HN 0.383 nan 8.380 nan 0.000 0.466 31 L N 5.007 126.058 121.223 -0.286 0.000 2.265 31 L HA 0.488 4.828 4.340 -0.001 0.000 0.289 31 L C -1.384 175.313 176.870 -0.289 0.000 1.033 31 L CA -0.433 54.198 54.840 -0.349 0.000 0.814 31 L CB 1.130 42.925 42.059 -0.440 0.000 1.203 31 L HN 0.195 nan 8.230 nan 0.000 0.423 32 V N 5.698 125.432 119.914 -0.301 0.000 2.638 32 V HA 0.421 4.541 4.120 -0.001 0.000 0.306 32 V C -0.643 175.361 176.094 -0.149 0.000 1.052 32 V CA -0.732 61.419 62.300 -0.249 0.000 0.885 32 V CB 1.727 33.258 31.823 -0.486 0.000 0.999 32 V HN 0.683 nan 8.190 nan 0.000 0.424 33 L N 5.363 126.668 121.223 0.136 0.000 2.265 33 L HA 0.610 4.949 4.340 -0.001 0.000 0.288 33 L C -1.192 175.643 176.870 -0.059 0.000 1.058 33 L CA 0.247 55.237 54.840 0.251 0.000 0.809 33 L CB 0.391 42.643 42.059 0.322 0.000 1.179 33 L HN 0.559 nan 8.230 nan 0.000 0.429 34 Y N 2.879 123.296 120.300 0.196 0.000 2.409 34 Y HA 0.449 5.000 4.550 0.002 0.000 0.339 34 Y C -0.215 175.789 175.900 0.173 0.000 1.033 34 Y CA -0.673 57.516 58.100 0.148 0.000 1.094 34 Y CB 1.579 40.112 38.460 0.122 0.000 1.210 34 Y HN 0.539 nan 8.280 nan 0.000 0.456 35 D N 2.744 123.336 120.400 0.319 0.000 2.461 35 D HA 0.175 4.815 4.640 -0.001 0.000 0.240 35 D C -0.812 175.651 176.300 0.273 0.000 1.094 35 D CA -0.524 53.673 54.000 0.329 0.000 0.868 35 D CB -0.087 40.828 40.800 0.192 0.000 1.062 35 D HN 0.713 nan 8.370 nan 0.000 0.530 36 N N 3.844 122.692 118.700 0.246 0.000 2.705 36 N HA -0.288 4.452 4.740 -0.001 0.000 0.255 36 N C -0.105 175.472 175.510 0.111 0.000 1.008 36 N CA 1.033 54.165 53.050 0.137 0.000 0.742 36 N CB -1.233 37.317 38.487 0.105 0.000 0.906 36 N HN 0.734 nan 8.380 nan 0.000 0.541 37 N N -2.881 115.887 118.700 0.112 0.000 2.972 37 N HA -0.286 4.453 4.740 -0.001 0.000 0.225 37 N C 0.011 175.625 175.510 0.174 0.000 0.883 37 N CA 0.997 54.051 53.050 0.007 0.000 1.010 37 N CB -0.358 38.102 38.487 -0.046 0.000 1.052 37 N HN 0.529 nan 8.380 nan 0.000 0.598 38 R N 1.528 122.188 120.500 0.267 0.000 2.265 38 R HA 0.617 4.957 4.340 -0.001 0.000 0.319 38 R C -0.292 176.200 176.300 0.319 0.000 1.006 38 R CA -0.001 56.256 56.100 0.261 0.000 0.880 38 R CB 0.777 31.168 30.300 0.152 0.000 1.077 38 R HN 0.165 nan 8.270 nan 0.000 0.454 39 A N 3.826 126.797 122.820 0.252 0.000 2.492 39 A HA 0.187 4.506 4.320 -0.001 0.000 0.254 39 A C 0.953 178.538 177.584 0.001 0.000 1.091 39 A CA -0.284 51.730 52.037 -0.038 0.000 0.768 39 A CB 0.451 19.385 19.000 -0.110 0.000 1.028 39 A HN 0.785 nan 8.150 nan 0.000 0.498 40 V N -0.790 119.124 119.914 0.000 0.000 3.604 40 V HA 0.471 4.591 4.120 -0.001 0.000 0.277 40 V C 0.014 176.195 176.094 0.144 0.000 1.399 40 V CA 0.017 62.351 62.300 0.056 0.000 1.034 40 V CB -0.863 30.985 31.823 0.042 0.000 0.824 40 V HN 0.898 nan 8.190 nan 0.000 0.439 41 W N -0.150 121.089 121.300 -0.102 0.000 3.707 41 W HA 0.732 5.390 4.660 -0.003 0.000 0.294 41 W C -1.230 175.227 176.519 -0.103 0.000 1.248 41 W CA 0.168 57.474 57.345 -0.065 0.000 1.217 41 W CB 1.429 30.878 29.460 -0.020 0.000 1.306 41 W HN 0.163 nan 8.180 nan 0.000 0.532 42 A N 2.438 124.838 122.820 -0.700 0.000 2.515 42 A HA 0.529 4.849 4.320 -0.001 0.000 0.298 42 A C 0.508 177.349 177.584 -1.238 0.000 1.059 42 A CA 0.002 51.612 52.037 -0.711 0.000 0.698 42 A CB 1.484 20.238 19.000 -0.410 0.000 1.289 42 A HN 1.082 nan 8.150 nan 0.000 0.404 43 S N 0.648 115.761 115.700 -0.978 0.000 2.423 43 S HA 0.281 4.750 4.470 -0.001 0.000 0.231 43 S C 1.403 175.698 174.600 -0.509 0.000 1.014 43 S CA 1.195 58.838 58.200 -0.929 0.000 0.965 43 S CB -0.338 62.167 63.200 -1.158 0.000 0.785 43 S HN 2.774 nan 8.310 nan 0.000 0.495 44 G N 1.321 109.883 108.800 -0.397 0.000 2.182 44 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.248 44 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.248 44 G C 0.377 175.189 174.900 -0.147 0.000 1.042 44 G CA 0.511 45.473 45.100 -0.230 0.000 0.775 44 G HN 1.169 nan 8.290 nan 0.000 0.501 45 T N -1.541 112.914 114.554 -0.165 0.000 3.215 45 T HA 0.285 4.635 4.350 -0.001 0.000 0.271 45 T C 0.769 175.425 174.700 -0.074 0.000 1.012 45 T CA 0.160 62.205 62.100 -0.092 0.000 0.899 45 T CB 0.006 68.824 68.868 -0.084 0.000 1.089 45 T HN 0.749 nan 8.240 nan 0.000 0.552 46 N N 1.721 120.372 118.700 -0.082 0.000 2.458 46 N HA 0.208 4.947 4.740 -0.001 0.000 0.258 46 N C 1.342 176.831 175.510 -0.034 0.000 1.219 46 N CA 0.795 53.811 53.050 -0.057 0.000 0.902 46 N CB 0.441 38.894 38.487 -0.056 0.000 1.076 46 N HN 0.449 nan 8.380 nan 0.000 0.455 47 G N 1.854 110.640 108.800 -0.023 0.000 2.196 47 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.268 47 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.268 47 G C 0.775 175.669 174.900 -0.010 0.000 0.975 47 G CA 0.896 45.988 45.100 -0.014 0.000 0.648 47 G HN 0.658 nan 8.290 nan 0.000 0.538 48 K N -0.004 120.390 120.400 -0.011 0.000 2.379 48 K HA 0.634 4.953 4.320 -0.001 0.000 0.194 48 K C 1.137 177.738 176.600 0.002 0.000 1.031 48 K CA 1.035 57.320 56.287 -0.004 0.000 1.037 48 K CB 0.465 32.963 32.500 -0.004 0.000 0.824 48 K HN 0.937 nan 8.250 nan 0.000 0.516 49 A N -0.243 122.578 122.820 0.002 0.000 2.493 49 A HA 0.661 4.980 4.320 -0.001 0.000 0.300 49 A C -1.324 176.264 177.584 0.008 0.000 1.152 49 A CA -0.654 51.389 52.037 0.009 0.000 0.643 49 A CB 1.039 20.050 19.000 0.018 0.000 1.316 49 A HN 0.032 nan 8.150 nan 0.000 0.469 50 S N -1.620 114.088 115.700 0.014 0.000 2.595 50 S HA 0.668 5.138 4.470 -0.001 0.000 0.281 50 S C 0.554 175.165 174.600 0.019 0.000 1.117 50 S CA 0.363 58.571 58.200 0.012 0.000 0.873 50 S CB 1.186 64.392 63.200 0.010 0.000 1.108 50 S HN 2.785 nan 8.310 nan 0.000 0.477 51 G N 0.149 108.960 108.800 0.018 0.000 2.273 51 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.280 51 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.280 51 G C 0.343 175.263 174.900 0.034 0.000 1.047 51 G CA -0.063 45.050 45.100 0.023 0.000 0.869 51 G HN 1.043 nan 8.290 nan 0.000 0.502 52 c N -0.449 118.171 118.600 0.033 0.000 2.652 52 c HA 0.596 5.166 4.570 -0.001 0.000 0.412 52 c C 1.286 175.409 174.090 0.056 0.000 1.294 52 c CA 0.060 56.418 56.329 0.049 0.000 2.127 52 c CB 0.494 43.021 42.510 0.028 0.000 2.691 52 c HN 1.070 nan 8.230 nan 0.000 0.615 53 V N 2.356 122.327 119.914 0.095 0.000 3.019 53 V HA 0.815 4.935 4.120 -0.001 0.000 0.317 53 V C -0.871 175.300 176.094 0.130 0.000 1.094 53 V CA -0.901 61.459 62.300 0.100 0.000 1.000 53 V CB 1.758 33.642 31.823 0.102 0.000 1.060 53 V HN 0.622 nan 8.190 nan 0.000 0.443 54 L N 2.358 123.651 121.223 0.116 0.000 2.342 54 L HA 0.619 4.959 4.340 -0.001 0.000 0.276 54 L C -0.284 176.685 176.870 0.164 0.000 0.997 54 L CA -0.203 54.715 54.840 0.129 0.000 0.838 54 L CB 1.172 43.276 42.059 0.075 0.000 1.224 54 L HN 0.795 nan 8.230 nan 0.000 0.416 55 K N 5.314 125.842 120.400 0.213 0.000 2.265 55 K HA 0.446 4.765 4.320 -0.001 0.000 0.267 55 K C -0.815 175.882 176.600 0.163 0.000 0.994 55 K CA -0.854 55.552 56.287 0.199 0.000 0.860 55 K CB 1.966 34.620 32.500 0.257 0.000 1.099 55 K HN 0.512 nan 8.250 nan 0.000 0.448 56 M N 3.753 123.443 119.600 0.151 0.000 2.108 56 M HA 0.089 4.568 4.480 -0.001 0.000 0.347 56 M C -0.600 175.769 176.300 0.115 0.000 1.326 56 M CA 0.350 55.726 55.300 0.128 0.000 1.126 56 M CB 0.419 33.122 32.600 0.172 0.000 1.606 56 M HN 0.431 nan 8.290 nan 0.000 0.462 57 Q N 2.656 122.498 119.800 0.069 0.000 2.221 57 Q HA 0.314 4.653 4.340 -0.001 0.000 0.242 57 Q C 0.466 176.514 176.000 0.080 0.000 0.940 57 Q CA -0.753 55.087 55.803 0.061 0.000 0.896 57 Q CB 0.800 29.563 28.738 0.041 0.000 1.226 57 Q HN 0.625 nan 8.270 nan 0.000 0.463 58 N N 1.337 120.096 118.700 0.099 0.000 2.550 58 N HA -0.114 4.625 4.740 -0.001 0.000 0.186 58 N C 0.430 176.057 175.510 0.195 0.000 1.110 58 N CA 0.727 53.885 53.050 0.180 0.000 0.912 58 N CB 0.128 38.687 38.487 0.119 0.000 0.968 58 N HN 0.596 nan 8.380 nan 0.000 0.448 59 D N -0.838 119.585 120.400 0.038 0.000 2.339 59 D HA 0.070 4.709 4.640 -0.001 0.000 0.217 59 D C 1.242 177.353 176.300 -0.315 0.000 1.050 59 D CA 0.502 54.478 54.000 -0.039 0.000 0.856 59 D CB -0.107 40.672 40.800 -0.037 0.000 0.922 59 D HN 0.186 nan 8.370 nan 0.000 0.518 60 G N 0.156 108.609 108.800 -0.578 0.000 2.195 60 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.246 60 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.246 60 G C 0.123 174.732 174.900 -0.484 0.000 0.984 60 G CA -0.149 44.345 45.100 -1.011 0.000 0.633 60 G HN 0.419 nan 8.290 nan 0.000 0.525 61 N N 0.320 118.837 118.700 -0.304 0.000 2.514 61 N HA 0.470 5.209 4.740 -0.001 0.000 0.277 61 N C -0.309 175.084 175.510 -0.195 0.000 1.126 61 N CA -0.208 52.687 53.050 -0.259 0.000 0.978 61 N CB 1.365 39.735 38.487 -0.195 0.000 1.106 61 N HN 0.316 nan 8.380 nan 0.000 0.461 62 L N 3.946 125.016 121.223 -0.256 0.000 2.275 62 L HA 0.472 4.812 4.340 -0.001 0.000 0.288 62 L C -1.018 175.817 176.870 -0.059 0.000 1.046 62 L CA -0.420 54.352 54.840 -0.114 0.000 0.805 62 L CB 1.153 43.119 42.059 -0.154 0.000 1.193 62 L HN 0.185 nan 8.230 nan 0.000 0.426 63 V N 6.230 126.166 119.914 0.037 0.000 2.760 63 V HA 0.451 4.571 4.120 -0.001 0.000 0.309 63 V C -0.104 175.998 176.094 0.013 0.000 1.077 63 V CA -0.657 61.612 62.300 -0.052 0.000 0.910 63 V CB 1.916 33.563 31.823 -0.292 0.000 1.008 63 V HN 0.571 nan 8.190 nan 0.000 0.424 64 I N 4.423 125.022 120.570 0.048 0.000 2.325 64 I HA 0.397 4.567 4.170 -0.001 0.000 0.291 64 I C -0.994 175.043 176.117 -0.134 0.000 1.019 64 I CA -0.214 61.105 61.300 0.033 0.000 1.302 64 I CB 0.633 38.681 38.000 0.079 0.000 1.401 64 I HN 0.519 nan 8.210 nan 0.000 0.485 65 Y N 3.863 124.200 120.300 0.062 0.000 2.377 65 Y HA 0.338 4.887 4.550 -0.002 0.000 0.339 65 Y C 0.420 176.339 175.900 0.031 0.000 1.011 65 Y CA -0.545 57.580 58.100 0.042 0.000 1.093 65 Y CB 2.091 40.570 38.460 0.031 0.000 1.201 65 Y HN 0.410 nan 8.280 nan 0.000 0.455 66 S N 2.719 118.530 115.700 0.184 0.000 2.532 66 S HA 0.581 5.051 4.470 -0.001 0.000 0.318 66 S C 0.511 175.180 174.600 0.114 0.000 1.083 66 S CA 0.260 58.530 58.200 0.116 0.000 1.131 66 S CB -0.445 62.797 63.200 0.070 0.000 0.973 66 S HN 1.190 nan 8.310 nan 0.000 0.468 67 G N 4.266 113.121 108.800 0.090 0.000 2.565 67 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.295 67 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.295 67 G C 1.005 175.942 174.900 0.063 0.000 1.165 67 G CA 0.674 45.809 45.100 0.057 0.000 0.977 67 G HN 1.672 nan 8.290 nan 0.000 0.546 68 S N 0.139 115.875 115.700 0.059 0.000 2.575 68 S HA 0.314 4.784 4.470 -0.001 0.000 0.215 68 S C 1.021 175.735 174.600 0.190 0.000 0.966 68 S CA 0.965 59.202 58.200 0.062 0.000 0.911 68 S CB 0.308 63.520 63.200 0.020 0.000 0.780 68 S HN 0.754 nan 8.310 nan 0.000 0.514 69 R N 1.931 122.544 120.500 0.189 0.000 2.221 69 R HA 0.583 4.922 4.340 -0.001 0.000 0.327 69 R C -0.377 176.026 176.300 0.171 0.000 1.033 69 R CA -0.188 56.007 56.100 0.159 0.000 0.887 69 R CB 0.700 31.051 30.300 0.085 0.000 1.057 69 R HN 0.335 nan 8.270 nan 0.000 0.455 70 A N 5.445 128.302 122.820 0.061 0.000 2.450 70 A HA 0.183 4.502 4.320 -0.001 0.000 0.255 70 A C 0.862 178.386 177.584 -0.100 0.000 1.096 70 A CA -0.383 51.515 52.037 -0.232 0.000 0.778 70 A CB 0.340 19.133 19.000 -0.345 0.000 1.031 70 A HN 0.756 nan 8.150 nan 0.000 0.494 71 I N -0.042 120.480 120.570 -0.079 0.000 3.790 71 I HA 0.188 4.358 4.170 -0.001 0.000 0.305 71 I C 0.096 176.284 176.117 0.118 0.000 1.253 71 I CA 0.735 62.050 61.300 0.025 0.000 1.355 71 I CB -0.532 37.494 38.000 0.043 0.000 1.137 71 I HN 0.840 nan 8.210 nan 0.000 0.435 72 W N 0.760 121.967 121.300 -0.154 0.000 3.645 72 W HA 0.601 5.262 4.660 0.002 0.000 0.285 72 W C -1.809 174.611 176.519 -0.165 0.000 1.266 72 W CA -0.610 56.664 57.345 -0.118 0.000 1.212 72 W CB 1.034 30.451 29.460 -0.072 0.000 1.306 72 W HN -0.097 nan 8.180 nan 0.000 0.552 73 A N 2.359 124.657 122.820 -0.869 0.000 2.475 73 A HA 0.535 4.854 4.320 -0.001 0.000 0.301 73 A C 0.500 177.190 177.584 -1.490 0.000 1.059 73 A CA -0.018 51.471 52.037 -0.914 0.000 0.710 73 A CB 1.553 20.247 19.000 -0.511 0.000 1.288 73 A HN 1.118 nan 8.150 nan 0.000 0.408 74 S N 0.900 115.862 115.700 -1.230 0.000 2.474 74 S HA -0.076 4.394 4.470 -0.001 0.000 0.235 74 S C 0.519 174.765 174.600 -0.590 0.000 0.997 74 S CA 0.943 58.495 58.200 -1.079 0.000 0.949 74 S CB -0.839 61.531 63.200 -1.383 0.000 0.766 74 S HN 0.977 nan 8.310 nan 0.000 0.517 75 N N 1.173 119.584 118.700 -0.482 0.000 2.727 75 N HA -0.123 4.616 4.740 -0.001 0.000 0.251 75 N C -0.462 174.925 175.510 -0.205 0.000 1.040 75 N CA 0.736 53.614 53.050 -0.286 0.000 0.712 75 N CB -1.583 36.773 38.487 -0.219 0.000 0.912 75 N HN 0.743 nan 8.380 nan 0.000 0.545 76 T N -3.456 110.952 114.554 -0.244 0.000 3.355 76 T HA 0.179 4.529 4.350 -0.001 0.000 0.276 76 T C -0.048 174.530 174.700 -0.203 0.000 1.003 76 T CA -0.700 61.286 62.100 -0.189 0.000 0.943 76 T CB 0.073 68.815 68.868 -0.209 0.000 1.158 76 T HN 0.349 nan 8.240 nan 0.000 0.513 77 N N 2.625 121.225 118.700 -0.167 0.000 2.412 77 N HA 0.205 4.944 4.740 -0.001 0.000 0.258 77 N C 0.339 175.789 175.510 -0.100 0.000 1.236 77 N CA 0.032 52.999 53.050 -0.137 0.000 0.882 77 N CB 0.452 38.879 38.487 -0.099 0.000 1.066 77 N HN 0.702 nan 8.380 nan 0.000 0.465 78 R N 1.053 121.500 120.500 -0.089 0.000 3.034 78 R HA 0.204 4.543 4.340 -0.001 0.000 0.264 78 R C -1.028 175.294 176.300 0.037 0.000 1.030 78 R CA -1.068 55.022 56.100 -0.016 0.000 0.903 78 R CB 0.080 30.387 30.300 0.011 0.000 1.414 78 R HN 0.616 nan 8.270 nan 0.000 0.429 79 Q N 1.092 120.945 119.800 0.088 0.000 2.369 79 Q HA 0.071 4.410 4.340 -0.001 0.000 0.295 79 Q C -0.761 175.343 176.000 0.173 0.000 1.075 79 Q CA 0.187 56.053 55.803 0.105 0.000 0.941 79 Q CB 0.074 28.867 28.738 0.093 0.000 1.260 79 Q HN 0.405 nan 8.270 nan 0.000 0.417 80 N N 1.084 119.860 118.700 0.126 0.000 2.452 80 N HA 0.243 4.982 4.740 -0.001 0.000 0.266 80 N C -0.463 175.129 175.510 0.137 0.000 1.209 80 N CA 0.386 53.524 53.050 0.147 0.000 0.929 80 N CB 0.432 38.968 38.487 0.083 0.000 1.063 80 N HN 0.724 nan 8.380 nan 0.000 0.472 81 G N 1.733 110.643 108.800 0.183 0.000 2.677 81 G HA2 0.170 4.130 3.960 -0.001 0.000 0.283 81 G HA3 0.170 4.130 3.960 -0.001 0.000 0.283 81 G C -1.448 173.368 174.900 -0.141 0.000 1.221 81 G CA -0.560 44.512 45.100 -0.047 0.000 0.851 81 G HN 0.447 nan 8.290 nan 0.000 0.504 82 N N 0.592 119.074 118.700 -0.365 0.000 2.469 82 N HA 0.516 5.256 4.740 -0.001 0.000 0.253 82 N C -1.591 173.684 175.510 -0.391 0.000 0.970 82 N CA -0.012 52.911 53.050 -0.212 0.000 0.940 82 N CB 1.525 39.970 38.487 -0.069 0.000 1.128 82 N HN 0.365 nan 8.380 nan 0.000 0.503 83 Y N 1.234 121.618 120.300 0.140 0.000 2.598 83 Y HA 0.512 5.061 4.550 -0.001 0.000 0.340 83 Y C -0.204 175.839 175.900 0.239 0.000 1.038 83 Y CA -1.091 57.084 58.100 0.124 0.000 1.100 83 Y CB 1.403 39.892 38.460 0.050 0.000 1.281 83 Y HN 0.405 nan 8.280 nan 0.000 0.488 84 Y N -0.261 120.210 120.300 0.284 0.000 2.544 84 Y HA 0.693 5.242 4.550 -0.001 0.000 0.342 84 Y C -2.158 173.868 175.900 0.209 0.000 1.062 84 Y CA -1.656 56.572 58.100 0.213 0.000 1.023 84 Y CB 1.001 39.556 38.460 0.159 0.000 1.308 84 Y HN 0.549 nan 8.280 nan 0.000 0.457 85 L N 5.036 126.442 121.223 0.305 0.000 2.295 85 L HA 0.713 5.052 4.340 -0.001 0.000 0.285 85 L C -1.184 175.858 176.870 0.287 0.000 1.035 85 L CA -0.743 54.219 54.840 0.203 0.000 0.806 85 L CB 1.133 43.298 42.059 0.177 0.000 1.214 85 L HN 0.857 nan 8.230 nan 0.000 0.426 86 I N 5.163 125.869 120.570 0.227 0.000 2.533 86 I HA 0.352 4.522 4.170 -0.001 0.000 0.290 86 I C -1.590 174.565 176.117 0.064 0.000 1.056 86 I CA -1.053 60.386 61.300 0.233 0.000 1.057 86 I CB 1.883 40.130 38.000 0.413 0.000 1.240 86 I HN 0.643 nan 8.210 nan 0.000 0.423 87 L N 7.842 129.093 121.223 0.046 0.000 2.282 87 L HA 0.412 4.751 4.340 -0.001 0.000 0.287 87 L C -0.287 176.622 176.870 0.064 0.000 1.075 87 L CA 0.301 55.135 54.840 -0.010 0.000 0.839 87 L CB 0.657 42.739 42.059 0.038 0.000 1.219 87 L HN 0.616 nan 8.230 nan 0.000 0.434 88 Q N 2.581 122.407 119.800 0.044 0.000 2.317 88 Q HA 0.172 4.512 4.340 -0.001 0.000 0.229 88 Q C 0.728 176.805 176.000 0.128 0.000 0.984 88 Q CA -0.391 55.463 55.803 0.084 0.000 0.911 88 Q CB 1.177 29.958 28.738 0.071 0.000 1.217 88 Q HN 0.563 nan 8.270 nan 0.000 0.501 89 R N 1.312 121.885 120.500 0.122 0.000 2.159 89 R HA -0.175 4.165 4.340 -0.001 0.000 0.237 89 R C 0.994 177.418 176.300 0.207 0.000 1.131 89 R CA 2.089 58.279 56.100 0.150 0.000 0.982 89 R CB -0.039 30.309 30.300 0.081 0.000 0.868 89 R HN 0.723 nan 8.270 nan 0.000 0.453 90 D N -1.099 119.373 120.400 0.120 0.000 2.328 90 D HA -0.059 4.581 4.640 -0.001 0.000 0.226 90 D C 0.399 176.689 176.300 -0.017 0.000 1.066 90 D CA 0.058 54.105 54.000 0.078 0.000 0.861 90 D CB -0.094 40.725 40.800 0.032 0.000 0.912 90 D HN 0.349 nan 8.370 nan 0.000 0.521 91 R N -1.588 118.875 120.500 -0.062 0.000 3.728 91 R HA -0.183 4.156 4.340 -0.001 0.000 0.478 91 R C -0.437 175.680 176.300 -0.306 0.000 0.932 91 R CA 0.627 56.486 56.100 -0.402 0.000 1.317 91 R CB -1.876 27.956 30.300 -0.779 0.000 1.987 91 R HN 0.215 nan 8.270 nan 0.000 0.509 92 N N 0.400 118.974 118.700 -0.210 0.000 2.530 92 N HA 0.230 4.970 4.740 -0.001 0.000 0.273 92 N C -0.777 174.547 175.510 -0.311 0.000 1.173 92 N CA 0.146 53.033 53.050 -0.271 0.000 0.967 92 N CB 1.179 39.538 38.487 -0.213 0.000 1.109 92 N HN 0.086 nan 8.380 nan 0.000 0.453 93 V N 3.271 122.898 119.914 -0.478 0.000 2.370 93 V HA 0.468 4.588 4.120 -0.001 0.000 0.283 93 V C -0.230 175.595 176.094 -0.449 0.000 1.023 93 V CA -0.660 61.330 62.300 -0.516 0.000 0.857 93 V CB 1.364 32.640 31.823 -0.911 0.000 0.985 93 V HN 0.357 nan 8.190 nan 0.000 0.443 94 V N 5.873 125.623 119.914 -0.273 0.000 2.789 94 V HA 0.535 4.654 4.120 -0.001 0.000 0.311 94 V C -0.405 175.558 176.094 -0.219 0.000 1.073 94 V CA -0.624 61.477 62.300 -0.332 0.000 0.921 94 V CB 2.340 33.840 31.823 -0.539 0.000 1.009 94 V HN 0.680 nan 8.190 nan 0.000 0.426 95 I N 3.984 124.459 120.570 -0.158 0.000 2.315 95 I HA 0.437 4.606 4.170 -0.001 0.000 0.291 95 I C -0.998 174.905 176.117 -0.356 0.000 1.006 95 I CA -0.283 60.930 61.300 -0.145 0.000 1.265 95 I CB 0.770 38.766 38.000 -0.007 0.000 1.387 95 I HN 0.511 nan 8.210 nan 0.000 0.475 96 Y N 3.928 124.011 120.300 -0.362 0.000 2.446 96 Y HA 0.293 4.842 4.550 -0.001 0.000 0.338 96 Y C 0.300 176.083 175.900 -0.196 0.000 1.055 96 Y CA -0.922 56.953 58.100 -0.376 0.000 1.101 96 Y CB 1.199 39.232 38.460 -0.712 0.000 1.221 96 Y HN 0.606 nan 8.280 nan 0.000 0.460 97 D N -0.635 119.856 120.400 0.151 0.000 2.478 97 D HA 0.070 4.709 4.640 -0.001 0.000 0.274 97 D C 0.784 177.087 176.300 0.005 0.000 1.234 97 D CA -0.413 53.612 54.000 0.043 0.000 1.069 97 D CB 0.291 41.138 40.800 0.077 0.000 1.113 97 D HN 0.457 nan 8.370 nan 0.000 0.571 98 N N -1.031 117.608 118.700 -0.102 0.000 2.132 98 N HA -0.183 4.556 4.740 -0.001 0.000 0.191 98 N C 0.790 176.316 175.510 0.028 0.000 1.015 98 N CA 1.585 54.617 53.050 -0.031 0.000 0.864 98 N CB -0.137 38.298 38.487 -0.086 0.000 1.006 98 N HN 0.301 nan 8.380 nan 0.000 0.430 99 S N -0.153 115.565 115.700 0.029 0.000 2.622 99 S HA 0.187 4.656 4.470 -0.001 0.000 0.236 99 S C -0.143 174.490 174.600 0.056 0.000 0.956 99 S CA -0.344 57.878 58.200 0.036 0.000 0.971 99 S CB -0.400 62.818 63.200 0.029 0.000 0.782 99 S HN 0.457 nan 8.310 nan 0.000 0.468 100 N N 2.440 121.189 118.700 0.083 0.000 2.735 100 N HA -0.142 4.598 4.740 -0.001 0.000 0.248 100 N C -1.228 174.411 175.510 0.216 0.000 1.083 100 N CA 0.401 53.489 53.050 0.064 0.000 0.703 100 N CB -1.123 37.319 38.487 -0.075 0.000 1.005 100 N HN 0.391 nan 8.380 nan 0.000 0.550 101 N N 0.532 119.376 118.700 0.240 0.000 2.455 101 N HA 0.450 5.189 4.740 -0.001 0.000 0.280 101 N C 0.044 175.674 175.510 0.199 0.000 1.055 101 N CA -0.167 53.013 53.050 0.217 0.000 0.961 101 N CB 1.197 39.754 38.487 0.117 0.000 1.121 101 N HN 0.300 nan 8.380 nan 0.000 0.476 102 A N 2.193 125.045 122.820 0.053 0.000 2.451 102 A HA 0.225 4.545 4.320 -0.001 0.000 0.266 102 A C 1.407 178.916 177.584 -0.124 0.000 1.119 102 A CA -0.385 51.480 52.037 -0.286 0.000 0.786 102 A CB -0.530 18.264 19.000 -0.343 0.000 1.061 102 A HN 0.830 nan 8.150 nan 0.000 0.503 103 I N -0.971 119.536 120.570 -0.104 0.000 3.941 103 I HA 0.515 4.685 4.170 -0.001 0.000 0.321 103 I C 0.122 176.289 176.117 0.084 0.000 1.284 103 I CA -0.326 60.977 61.300 0.004 0.000 1.226 103 I CB 0.236 38.255 38.000 0.031 0.000 1.045 103 I HN 0.610 nan 8.210 nan 0.000 0.420 104 W N 1.304 122.469 121.300 -0.224 0.000 3.571 104 W HA 0.680 5.339 4.660 -0.002 0.000 0.294 104 W C -1.978 174.338 176.519 -0.338 0.000 1.257 104 W CA -0.416 56.803 57.345 -0.211 0.000 1.206 104 W CB 1.427 30.792 29.460 -0.159 0.000 1.325 104 W HN 0.039 nan 8.180 nan 0.000 0.546 105 A N 1.855 123.969 122.820 -1.176 0.000 2.594 105 A HA 0.551 4.870 4.320 -0.001 0.000 0.295 105 A C 0.400 176.875 177.584 -1.848 0.000 1.071 105 A CA 0.006 51.230 52.037 -1.354 0.000 0.685 105 A CB 1.291 19.655 19.000 -1.061 0.000 1.285 105 A HN 0.972 nan 8.150 nan 0.000 0.405 106 T N -1.583 112.099 114.554 -1.454 0.000 3.023 106 T HA 0.061 4.411 4.350 -0.001 0.000 0.266 106 T C 0.541 174.856 174.700 -0.641 0.000 1.093 106 T CA 1.369 62.748 62.100 -1.201 0.000 1.129 106 T CB -0.466 67.569 68.868 -1.390 0.000 0.899 106 T HN 1.060 nan 8.240 nan 0.000 0.491 107 H N 1.235 120.032 119.070 -0.455 0.000 2.819 107 H HA -0.116 4.440 4.556 -0.001 0.000 0.315 107 H C 0.572 175.781 175.328 -0.198 0.000 1.242 107 H CA 1.107 56.994 56.048 -0.268 0.000 1.157 107 H CB -2.566 27.078 29.762 -0.196 0.000 1.451 107 H HN 0.732 nan 8.280 nan 0.000 0.430 108 T N -2.470 111.966 114.554 -0.196 0.000 3.174 108 T HA 0.030 4.380 4.350 -0.001 0.000 0.269 108 T C 0.858 175.461 174.700 -0.161 0.000 1.017 108 T CA -0.295 61.713 62.100 -0.154 0.000 0.899 108 T CB 0.514 69.255 68.868 -0.212 0.000 1.077 108 T HN 0.506 nan 8.240 nan 0.000 0.552 109 N N 2.362 120.981 118.700 -0.134 0.000 2.441 109 N HA 0.147 4.887 4.740 -0.001 0.000 0.251 109 N C 0.117 175.587 175.510 -0.068 0.000 1.242 109 N CA -0.285 52.703 53.050 -0.103 0.000 0.898 109 N CB 1.185 39.632 38.487 -0.067 0.000 1.100 109 N HN 0.297 nan 8.380 nan 0.000 0.443 110 V N -2.010 117.873 119.914 -0.052 0.000 2.539 110 V HA 0.732 4.852 4.120 -0.001 0.000 0.292 110 V C 1.164 177.260 176.094 0.003 0.000 1.045 110 V CA -0.196 62.094 62.300 -0.018 0.000 0.945 110 V CB 0.341 32.167 31.823 0.005 0.000 0.993 110 V HN 1.090 nan 8.190 nan 0.000 0.464 111 G N 0.000 108.804 108.800 0.006 0.000 5.446 111 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 111 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 111 G CA 0.000 45.106 45.100 0.011 0.000 0.502 111 G HN 0.000 nan 8.290 nan 0.000 0.925