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 1ql3_1_B DATA FIRST_RESID 2 DATA SEQUENCE ADPAAGEKVF GKCKACHKLD GNDGVGPHLN GVVGRTVAGV DGFNYSDPMK DATA SEQUENCE AHGGDWTPEA LQEFLTNPKA VVKGTKMAFA GLPKIEDRAN LIAYLEGQQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.004 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 D N 1.266 121.662 120.400 -0.006 0.000 3.285 3 D HA 0.305 4.945 4.640 0.000 0.000 0.273 3 D C -2.756 173.535 176.300 -0.015 0.000 1.295 3 D CA -0.424 53.571 54.000 -0.009 0.000 0.762 3 D CB 0.827 41.625 40.800 -0.004 0.000 1.379 3 D HN 0.331 nan 8.370 nan 0.000 0.612 4 P HA 0.489 nan 4.420 nan 0.000 0.276 4 P C -0.074 177.194 177.300 -0.054 0.000 1.230 4 P CA -0.452 62.621 63.100 -0.045 0.000 0.776 4 P CB 1.349 33.017 31.700 -0.054 0.000 0.888 5 A N 2.800 125.580 122.820 -0.066 0.000 2.366 5 A HA 0.431 4.751 4.320 0.000 0.000 0.250 5 A C 1.681 179.214 177.584 -0.085 0.000 1.099 5 A CA 0.221 52.224 52.037 -0.057 0.000 0.794 5 A CB -0.237 18.745 19.000 -0.030 0.000 1.056 5 A HN 0.655 nan 8.150 nan 0.000 0.499 6 A N 0.746 123.536 122.820 -0.051 0.000 1.884 6 A HA -0.038 4.282 4.320 0.000 0.000 0.219 6 A C 2.282 179.824 177.584 -0.070 0.000 1.197 6 A CA 2.649 54.660 52.037 -0.044 0.000 0.637 6 A CB -1.529 17.463 19.000 -0.014 0.000 0.827 6 A HN 1.549 nan 8.150 nan 0.000 0.450 7 G N -1.055 107.704 108.800 -0.069 0.000 2.432 7 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 7 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 7 G C 1.464 176.159 174.900 -0.341 0.000 1.135 7 G CA 1.112 46.170 45.100 -0.069 0.000 0.767 7 G HN 0.696 nan 8.290 nan 0.000 0.550 8 E N 0.343 120.155 120.200 -0.648 0.000 2.110 8 E HA -0.121 4.229 4.350 0.000 0.000 0.193 8 E C 2.366 178.762 176.600 -0.340 0.000 0.988 8 E CA 0.970 56.790 56.400 -0.968 0.000 0.804 8 E CB -0.060 29.225 29.700 -0.692 0.000 0.745 8 E HN 0.391 nan 8.360 nan 0.000 0.458 9 K N -0.091 120.195 120.400 -0.191 0.000 2.057 9 K HA -0.095 4.225 4.320 0.000 0.000 0.206 9 K C 2.124 178.699 176.600 -0.042 0.000 1.050 9 K CA 1.247 57.485 56.287 -0.082 0.000 0.935 9 K CB 0.034 32.499 32.500 -0.058 0.000 0.715 9 K HN 0.038 nan 8.250 nan 0.000 0.439 10 V N 1.091 120.983 119.914 -0.036 0.000 2.392 10 V HA -0.236 3.884 4.120 0.000 0.000 0.249 10 V C 1.883 177.983 176.094 0.010 0.000 1.059 10 V CA 1.560 63.861 62.300 0.002 0.000 1.051 10 V CB -0.536 31.302 31.823 0.024 0.000 0.658 10 V HN 0.245 nan 8.190 nan 0.000 0.455 11 F N 2.011 121.903 119.950 -0.097 0.000 2.373 11 F HA -0.056 4.471 4.527 0.000 0.000 0.300 11 F C 2.079 177.853 175.800 -0.044 0.000 1.080 11 F CA 1.095 59.067 58.000 -0.047 0.000 1.417 11 F CB -0.417 38.601 39.000 0.029 0.000 1.070 11 F HN 0.178 nan 8.300 nan 0.000 0.546 12 G N 0.104 108.864 108.800 -0.068 0.000 2.462 12 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 12 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 12 G C 1.666 176.464 174.900 -0.170 0.000 1.121 12 G CA 0.616 45.659 45.100 -0.095 0.000 0.758 12 G HN 0.351 nan 8.290 nan 0.000 0.559 13 K N -0.614 119.676 120.400 -0.184 0.000 2.432 13 K HA 0.065 4.385 4.320 0.000 0.000 0.196 13 K C 1.780 178.155 176.600 -0.375 0.000 1.038 13 K CA 0.569 56.765 56.287 -0.151 0.000 0.986 13 K CB 0.047 32.545 32.500 -0.005 0.000 0.782 13 K HN 0.406 nan 8.250 nan 0.000 0.485 14 C N 0.488 119.424 119.300 -0.605 0.000 3.097 14 C HA 0.085 4.546 4.460 0.000 0.000 0.335 14 C C 2.015 176.658 174.990 -0.578 0.000 1.283 14 C CA -0.478 58.130 59.018 -0.683 0.000 1.778 14 C CB -0.146 27.024 27.740 -0.950 0.000 2.365 14 C HN 0.461 nan 8.230 nan 0.000 0.627 15 K N 2.709 122.707 120.400 -0.669 0.000 2.281 15 K HA -0.035 4.285 4.320 0.000 0.000 0.203 15 K C 1.862 178.400 176.600 -0.103 0.000 1.046 15 K CA 1.671 57.790 56.287 -0.279 0.000 0.938 15 K CB -0.336 32.121 32.500 -0.071 0.000 0.737 15 K HN 0.367 nan 8.250 nan 0.000 0.458 16 A N 0.857 123.603 122.820 -0.122 0.000 2.019 16 A HA -0.088 4.232 4.320 0.000 0.000 0.219 16 A C 1.900 179.436 177.584 -0.080 0.000 1.164 16 A CA 1.340 53.335 52.037 -0.070 0.000 0.644 16 A CB -0.426 18.540 19.000 -0.056 0.000 0.805 16 A HN 0.589 nan 8.150 nan 0.000 0.449 17 C N -2.004 117.214 119.300 -0.137 0.000 3.545 17 C HA 0.365 4.825 4.460 0.000 0.000 0.368 17 C C 0.377 175.162 174.990 -0.342 0.000 1.400 17 C CA -0.643 58.231 59.018 -0.239 0.000 1.848 17 C CB -0.658 26.877 27.740 -0.343 0.000 2.576 17 C HN 0.544 nan 8.230 nan 0.000 0.683 18 H N 1.044 120.082 119.070 -0.053 0.000 2.637 18 H HA 0.461 5.017 4.556 0.000 0.000 0.363 18 H C -0.744 174.690 175.328 0.176 0.000 1.131 18 H CA -0.038 56.027 56.048 0.029 0.000 1.183 18 H CB 1.494 31.259 29.762 0.006 0.000 1.637 18 H HN 0.259 nan 8.280 nan 0.000 0.531 19 K N 1.901 122.490 120.400 0.314 0.000 2.238 19 K HA 0.450 4.770 4.320 0.000 0.000 0.239 19 K C 0.417 177.144 176.600 0.211 0.000 0.987 19 K CA -0.796 55.648 56.287 0.263 0.000 0.857 19 K CB 1.960 34.556 32.500 0.160 0.000 1.154 19 K HN 0.356 nan 8.250 nan 0.000 0.439 20 L N 1.456 122.734 121.223 0.093 0.000 3.066 20 L HA 0.114 4.454 4.340 0.000 0.000 0.265 20 L C 0.125 176.982 176.870 -0.022 0.000 1.232 20 L CA 0.012 54.832 54.840 -0.034 0.000 1.031 20 L CB 0.080 42.007 42.059 -0.221 0.000 1.379 20 L HN 0.650 nan 8.230 nan 0.000 0.563 21 D N -1.254 119.156 120.400 0.016 0.000 2.538 21 D HA 0.193 4.833 4.640 0.000 0.000 0.231 21 D C 1.311 177.579 176.300 -0.054 0.000 1.229 21 D CA 0.281 54.271 54.000 -0.016 0.000 0.828 21 D CB 0.686 41.486 40.800 0.000 0.000 1.035 21 D HN 0.134 nan 8.370 nan 0.000 0.495 22 G N 0.294 109.039 108.800 -0.091 0.000 2.225 22 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 22 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 22 G C -0.010 174.745 174.900 -0.242 0.000 0.988 22 G CA -0.031 44.865 45.100 -0.339 0.000 0.625 22 G HN 0.510 nan 8.290 nan 0.000 0.527 23 N N 1.592 120.277 118.700 -0.025 0.000 2.518 23 N HA 0.485 5.226 4.740 0.000 0.000 0.283 23 N C -0.999 174.593 175.510 0.136 0.000 1.119 23 N CA -0.454 52.621 53.050 0.042 0.000 0.983 23 N CB 0.833 39.344 38.487 0.040 0.000 1.139 23 N HN 0.177 nan 8.380 nan 0.000 0.465 24 D N 0.152 120.643 120.400 0.153 0.000 2.228 24 D HA 0.481 5.121 4.640 0.000 0.000 0.247 24 D C 0.471 176.862 176.300 0.153 0.000 0.995 24 D CA -0.362 53.751 54.000 0.189 0.000 0.903 24 D CB 2.076 43.047 40.800 0.285 0.000 1.205 24 D HN 0.615 nan 8.370 nan 0.000 0.459 25 G N -0.649 108.243 108.800 0.153 0.000 3.433 25 G HA2 0.189 4.149 3.960 0.000 0.000 0.173 25 G HA3 0.189 4.149 3.960 0.000 0.000 0.173 25 G C 0.846 175.831 174.900 0.140 0.000 1.196 25 G CA -0.157 45.005 45.100 0.104 0.000 1.062 25 G HN 0.309 nan 8.290 nan 0.000 0.699 26 V N 1.340 121.281 119.914 0.045 0.000 2.343 26 V HA 0.158 4.278 4.120 0.000 0.000 0.247 26 V C 1.704 177.873 176.094 0.125 0.000 1.051 26 V CA 2.054 64.379 62.300 0.041 0.000 1.036 26 V CB -0.715 31.087 31.823 -0.035 0.000 0.654 26 V HN 0.731 nan 8.190 nan 0.000 0.451 27 G N -0.332 108.393 108.800 -0.125 0.000 2.511 27 G HA2 0.611 4.571 3.960 0.000 0.000 0.318 27 G HA3 0.611 4.571 3.960 0.000 0.000 0.318 27 G C -2.962 171.719 174.900 -0.366 0.000 1.210 27 G CA -1.313 43.567 45.100 -0.368 0.000 0.969 27 G HN 0.121 nan 8.290 nan 0.000 0.484 28 P HA 0.087 nan 4.420 nan 0.000 0.274 28 P C -0.076 177.163 177.300 -0.101 0.000 1.237 28 P CA -0.246 62.515 63.100 -0.565 0.000 0.793 28 P CB 0.545 31.735 31.700 -0.848 0.000 0.977 29 H N 1.596 120.660 119.070 -0.010 0.000 2.972 29 H HA 0.046 4.603 4.556 0.000 0.000 0.343 29 H C 0.325 175.657 175.328 0.006 0.000 1.054 29 H CA 0.067 56.140 56.048 0.042 0.000 1.412 29 H CB 0.361 30.134 29.762 0.019 0.000 1.385 29 H HN 0.363 nan 8.280 nan 0.000 0.600 30 L N 1.845 123.069 121.223 0.002 0.000 2.590 30 L HA -0.011 4.329 4.340 0.000 0.000 0.227 30 L C 0.799 177.615 176.870 -0.089 0.000 1.099 30 L CA -0.236 54.526 54.840 -0.129 0.000 0.872 30 L CB -0.173 41.805 42.059 -0.134 0.000 1.088 30 L HN 0.653 nan 8.230 nan 0.000 0.479 31 N N 1.313 120.015 118.700 0.005 0.000 2.454 31 N HA -0.014 4.726 4.740 0.000 0.000 0.260 31 N C 0.986 176.521 175.510 0.042 0.000 1.218 31 N CA 1.027 54.056 53.050 -0.034 0.000 0.904 31 N CB 1.123 39.595 38.487 -0.025 0.000 1.065 31 N HN 0.191 nan 8.380 nan 0.000 0.462 32 G N 0.322 109.105 108.800 -0.027 0.000 2.159 32 G HA2 -0.328 3.632 3.960 0.000 0.000 0.256 32 G HA3 -0.328 3.632 3.960 0.000 0.000 0.256 32 G C 0.604 175.503 174.900 -0.001 0.000 0.977 32 G CA 0.269 45.372 45.100 0.005 0.000 0.652 32 G HN 0.620 nan 8.290 nan 0.000 0.531 33 V N 0.305 120.188 119.914 -0.051 0.000 2.427 33 V HA 0.049 4.169 4.120 0.000 0.000 0.248 33 V C 1.829 177.940 176.094 0.027 0.000 1.051 33 V CA 1.779 64.048 62.300 -0.053 0.000 1.048 33 V CB -0.009 31.700 31.823 -0.190 0.000 0.666 33 V HN 0.477 nan 8.190 nan 0.000 0.456 34 V N 2.013 121.927 119.914 -0.000 0.000 2.450 34 V HA 0.483 4.603 4.120 0.000 0.000 0.281 34 V C 1.496 177.625 176.094 0.058 0.000 1.019 34 V CA 0.951 63.277 62.300 0.043 0.000 1.062 34 V CB -0.442 31.385 31.823 0.008 0.000 0.979 34 V HN 0.739 nan 8.190 nan 0.000 0.477 35 G N 4.095 112.952 108.800 0.095 0.000 2.175 35 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 35 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 35 G C 0.455 175.386 174.900 0.051 0.000 0.982 35 G CA 0.303 45.439 45.100 0.060 0.000 0.641 35 G HN 0.699 nan 8.290 nan 0.000 0.527 36 R N 1.023 121.575 120.500 0.088 0.000 2.539 36 R HA 0.480 4.820 4.340 0.000 0.000 0.275 36 R C 0.337 176.646 176.300 0.015 0.000 1.077 36 R CA 0.224 56.366 56.100 0.069 0.000 1.097 36 R CB 0.229 30.590 30.300 0.101 0.000 1.018 36 R HN 0.123 nan 8.270 nan 0.000 0.483 37 T N 3.002 117.537 114.554 -0.031 0.000 2.902 37 T HA 0.035 4.386 4.350 0.000 0.000 0.301 37 T C -0.038 174.545 174.700 -0.195 0.000 1.012 37 T CA -0.340 61.691 62.100 -0.115 0.000 1.151 37 T CB 0.598 69.419 68.868 -0.078 0.000 0.946 37 T HN 0.261 nan 8.240 nan 0.000 0.542 38 V N 3.341 123.006 119.914 -0.415 0.000 2.585 38 V HA 0.323 4.443 4.120 0.000 0.000 0.296 38 V C 1.119 176.960 176.094 -0.422 0.000 1.035 38 V CA 0.406 62.351 62.300 -0.592 0.000 1.084 38 V CB -0.101 31.157 31.823 -0.942 0.000 0.953 38 V HN 1.258 nan 8.190 nan 0.000 0.483 39 A N 4.023 126.521 122.820 -0.537 0.000 2.791 39 A HA -0.129 4.191 4.320 0.000 0.000 0.292 39 A C 1.400 178.668 177.584 -0.526 0.000 1.487 39 A CA 0.858 52.170 52.037 -1.209 0.000 0.760 39 A CB -1.691 16.726 19.000 -0.972 0.000 1.031 39 A HN 1.628 nan 8.150 nan 0.000 0.503 40 G N -1.354 107.356 108.800 -0.150 0.000 3.324 40 G HA2 0.446 4.406 3.960 0.000 0.000 0.251 40 G HA3 0.446 4.406 3.960 0.000 0.000 0.251 40 G C 0.306 175.313 174.900 0.180 0.000 1.072 40 G CA 0.575 45.693 45.100 0.031 0.000 0.787 40 G HN 0.924 nan 8.290 nan 0.000 0.537 41 V N 2.072 122.184 119.914 0.329 0.000 2.521 41 V HA 0.062 4.182 4.120 0.000 0.000 0.286 41 V C 0.392 176.674 176.094 0.313 0.000 1.034 41 V CA -0.907 61.577 62.300 0.305 0.000 1.045 41 V CB 1.246 33.213 31.823 0.239 0.000 0.974 41 V HN 0.339 nan 8.190 nan 0.000 0.480 42 D N 4.227 124.762 120.400 0.225 0.000 2.531 42 D HA 0.064 4.704 4.640 0.000 0.000 0.239 42 D C 1.262 177.666 176.300 0.173 0.000 1.144 42 D CA 1.327 55.430 54.000 0.172 0.000 0.869 42 D CB 0.878 41.752 40.800 0.123 0.000 1.160 42 D HN 0.951 nan 8.370 nan 0.000 0.484 43 G N 3.908 112.795 108.800 0.145 0.000 2.284 43 G HA2 -0.333 3.627 3.960 0.000 0.000 0.261 43 G HA3 -0.333 3.627 3.960 0.000 0.000 0.261 43 G C 0.362 175.312 174.900 0.083 0.000 0.997 43 G CA 0.305 45.465 45.100 0.099 0.000 0.621 43 G HN 0.580 nan 8.290 nan 0.000 0.534 44 F N 2.048 121.983 119.950 -0.025 0.000 2.495 44 F HA 0.569 5.096 4.527 -0.000 0.000 0.365 44 F C 0.549 176.204 175.800 -0.241 0.000 1.090 44 F CA -0.660 57.225 58.000 -0.193 0.000 1.235 44 F CB 0.679 39.447 39.000 -0.388 0.000 1.119 44 F HN 0.078 nan 8.300 nan 0.000 0.562 45 N N 5.413 123.582 118.700 -0.886 0.000 2.482 45 N HA 0.131 4.871 4.740 0.000 0.000 0.242 45 N C -1.440 173.796 175.510 -0.456 0.000 1.100 45 N CA -0.112 52.638 53.050 -0.500 0.000 0.946 45 N CB -0.086 38.166 38.487 -0.392 0.000 1.227 45 N HN 0.428 nan 8.380 nan 0.000 0.508 46 Y N 0.691 121.036 120.300 0.076 0.000 2.300 46 Y HA 0.213 4.763 4.550 -0.000 0.000 0.328 46 Y C 1.398 177.361 175.900 0.105 0.000 1.270 46 Y CA -0.617 57.612 58.100 0.216 0.000 1.352 46 Y CB 0.740 39.345 38.460 0.241 0.000 1.286 46 Y HN 0.439 nan 8.280 nan 0.000 0.536 47 S N -0.016 115.873 115.700 0.315 0.000 2.593 47 S HA 0.049 4.519 4.470 0.000 0.000 0.269 47 S C 0.492 175.192 174.600 0.168 0.000 1.334 47 S CA -0.666 57.648 58.200 0.190 0.000 1.015 47 S CB 0.833 64.142 63.200 0.182 0.000 0.912 47 S HN 0.665 nan 8.310 nan 0.000 0.541 48 D N 2.067 122.534 120.400 0.113 0.000 2.117 48 D HA -0.008 4.632 4.640 0.000 0.000 0.197 48 D C -0.666 175.683 176.300 0.082 0.000 0.987 48 D CA 1.297 55.349 54.000 0.086 0.000 0.829 48 D CB -1.839 38.997 40.800 0.061 0.000 0.961 48 D HN 0.480 nan 8.370 nan 0.000 0.460 49 P HA -0.117 nan 4.420 nan 0.000 0.215 49 P C 1.598 178.959 177.300 0.102 0.000 1.153 49 P CA 1.031 64.189 63.100 0.096 0.000 0.853 49 P CB 0.010 31.780 31.700 0.117 0.000 0.788 50 M N -0.232 119.442 119.600 0.124 0.000 2.117 50 M HA -0.124 4.356 4.480 0.000 0.000 0.262 50 M C 1.626 177.909 176.300 -0.028 0.000 1.065 50 M CA 1.840 57.187 55.300 0.079 0.000 1.114 50 M CB -0.850 31.855 32.600 0.175 0.000 1.361 50 M HN -0.263 nan 8.290 nan 0.000 0.408 51 K N -0.601 119.799 120.400 -0.001 0.000 2.209 51 K HA -0.032 4.288 4.320 0.000 0.000 0.204 51 K C 1.615 178.186 176.600 -0.048 0.000 1.048 51 K CA 1.228 57.480 56.287 -0.057 0.000 0.940 51 K CB -0.251 32.258 32.500 0.014 0.000 0.729 51 K HN 0.451 nan 8.250 nan 0.000 0.451 52 A N 0.576 123.391 122.820 -0.008 0.000 2.238 52 A HA -0.070 4.250 4.320 0.000 0.000 0.210 52 A C 1.741 179.314 177.584 -0.019 0.000 1.179 52 A CA 0.235 52.264 52.037 -0.014 0.000 0.827 52 A CB -0.475 18.527 19.000 0.003 0.000 0.856 52 A HN 0.295 nan 8.150 nan 0.000 0.488 53 H N 0.956 119.947 119.070 -0.131 0.000 2.319 53 H HA 0.040 4.597 4.556 0.000 0.000 0.299 53 H C 1.186 176.380 175.328 -0.224 0.000 1.092 53 H CA 2.080 58.020 56.048 -0.180 0.000 1.302 53 H CB -0.360 29.241 29.762 -0.267 0.000 1.373 53 H HN 0.692 nan 8.280 nan 0.000 0.497 54 G N -1.066 107.693 108.800 -0.068 0.000 2.795 54 G HA2 0.164 4.124 3.960 0.000 0.000 0.664 54 G HA3 0.164 4.124 3.960 0.000 0.000 0.664 54 G C 0.427 175.234 174.900 -0.155 0.000 1.381 54 G CA 0.570 45.587 45.100 -0.137 0.000 0.853 54 G HN 1.250 nan 8.290 nan 0.000 0.545 55 G N -0.286 108.412 108.800 -0.171 0.000 2.645 55 G HA2 0.240 4.200 3.960 0.000 0.000 0.239 55 G HA3 0.240 4.200 3.960 0.000 0.000 0.239 55 G C -0.345 174.406 174.900 -0.248 0.000 1.331 55 G CA 0.799 45.792 45.100 -0.178 0.000 0.890 55 G HN 1.572 nan 8.290 nan 0.000 0.572 56 D N -0.925 119.340 120.400 -0.225 0.000 2.374 56 D HA 0.432 5.072 4.640 0.000 0.000 0.239 56 D C -0.410 175.739 176.300 -0.252 0.000 0.991 56 D CA -0.420 53.444 54.000 -0.228 0.000 0.960 56 D CB 0.903 41.653 40.800 -0.084 0.000 1.284 56 D HN 0.472 nan 8.370 nan 0.000 0.512 57 W N 1.806 123.068 121.300 -0.063 0.000 1.664 57 W HA 0.156 4.816 4.660 -0.000 0.000 0.428 57 W C 0.841 177.343 176.519 -0.029 0.000 0.726 57 W CA -0.523 56.780 57.345 -0.069 0.000 1.774 57 W CB -0.120 29.272 29.460 -0.113 0.000 1.801 57 W HN 0.158 nan 8.180 nan 0.000 0.243 58 T N -1.439 113.231 114.554 0.194 0.000 2.813 58 T HA 0.110 4.460 4.350 0.000 0.000 0.297 58 T C -1.599 173.200 174.700 0.164 0.000 1.036 58 T CA -1.269 60.912 62.100 0.134 0.000 1.044 58 T CB 1.293 70.212 68.868 0.084 0.000 0.993 58 T HN -0.036 nan 8.240 nan 0.000 0.535 59 P HA -0.075 nan 4.420 nan 0.000 0.216 59 P C 1.279 178.652 177.300 0.122 0.000 1.150 59 P CA 1.003 64.165 63.100 0.102 0.000 0.837 59 P CB 0.049 31.790 31.700 0.068 0.000 0.786 60 E N -0.374 119.895 120.200 0.115 0.000 2.051 60 E HA -0.130 4.220 4.350 0.000 0.000 0.192 60 E C 2.139 178.843 176.600 0.173 0.000 0.991 60 E CA 1.565 58.035 56.400 0.116 0.000 0.799 60 E CB -1.345 28.406 29.700 0.085 0.000 0.748 60 E HN 0.132 nan 8.360 nan 0.000 0.449 61 A N 0.591 123.544 122.820 0.221 0.000 1.902 61 A HA -0.140 4.180 4.320 0.000 0.000 0.217 61 A C 2.230 180.116 177.584 0.504 0.000 1.181 61 A CA 1.176 53.420 52.037 0.345 0.000 0.623 61 A CB -0.709 18.479 19.000 0.314 0.000 0.818 61 A HN 0.205 nan 8.150 nan 0.000 0.443 62 L N -0.848 120.623 121.223 0.414 0.000 2.083 62 L HA -0.216 4.124 4.340 0.000 0.000 0.209 62 L C 2.931 179.927 176.870 0.210 0.000 1.083 62 L CA 1.156 56.155 54.840 0.265 0.000 0.752 62 L CB -0.495 41.630 42.059 0.109 0.000 0.899 62 L HN 0.414 nan 8.230 nan 0.000 0.433 63 Q N -0.136 119.769 119.800 0.175 0.000 2.061 63 Q HA -0.276 4.064 4.340 0.000 0.000 0.204 63 Q C 2.064 178.152 176.000 0.147 0.000 0.984 63 Q CA 1.802 57.682 55.803 0.128 0.000 0.846 63 Q CB -0.150 28.650 28.738 0.103 0.000 0.902 63 Q HN 0.563 nan 8.270 nan 0.000 0.421 64 E N -0.288 120.033 120.200 0.201 0.000 2.031 64 E HA -0.188 4.162 4.350 0.000 0.000 0.193 64 E C 1.884 178.643 176.600 0.265 0.000 0.994 64 E CA 0.856 57.384 56.400 0.213 0.000 0.800 64 E CB -0.186 29.658 29.700 0.239 0.000 0.752 64 E HN 0.207 nan 8.360 nan 0.000 0.447 65 F N 1.450 121.522 119.950 0.203 0.000 2.102 65 F HA -0.141 4.387 4.527 0.001 0.000 0.298 65 F C 1.953 177.813 175.800 0.100 0.000 1.105 65 F CA 1.411 59.523 58.000 0.186 0.000 1.239 65 F CB -0.330 38.804 39.000 0.223 0.000 0.991 65 F HN 0.019 nan 8.300 nan 0.000 0.474 66 L N -0.606 120.576 121.223 -0.068 0.000 2.275 66 L HA -0.182 4.158 4.340 0.000 0.000 0.215 66 L C 2.171 179.004 176.870 -0.063 0.000 1.119 66 L CA 1.326 56.077 54.840 -0.148 0.000 0.790 66 L CB -1.120 40.918 42.059 -0.036 0.000 0.919 66 L HN 0.160 nan 8.230 nan 0.000 0.443 67 T N -0.673 113.869 114.554 -0.020 0.000 2.777 67 T HA -0.121 4.229 4.350 0.000 0.000 0.266 67 T C 1.001 175.671 174.700 -0.049 0.000 1.040 67 T CA 1.219 63.312 62.100 -0.011 0.000 1.141 67 T CB -0.106 68.775 68.868 0.022 0.000 0.868 67 T HN 0.136 nan 8.240 nan 0.000 0.444 68 N N -0.086 118.572 118.700 -0.069 0.000 2.976 68 N HA 0.221 4.961 4.740 0.000 0.000 0.220 68 N C -2.716 172.733 175.510 -0.102 0.000 1.428 68 N CA -1.423 51.579 53.050 -0.079 0.000 0.748 68 N CB 1.338 39.809 38.487 -0.027 0.000 1.484 68 N HN -0.127 nan 8.380 nan 0.000 0.578 69 P HA -0.164 nan 4.420 nan 0.000 0.215 69 P C 0.845 178.172 177.300 0.046 0.000 1.163 69 P CA 1.691 64.560 63.100 -0.385 0.000 0.894 69 P CB 0.411 31.832 31.700 -0.465 0.000 0.791 70 K N -1.202 119.219 120.400 0.036 0.000 2.362 70 K HA 0.027 4.347 4.320 0.000 0.000 0.200 70 K C 1.955 178.611 176.600 0.094 0.000 1.046 70 K CA 1.179 57.518 56.287 0.087 0.000 0.952 70 K CB -0.294 32.236 32.500 0.049 0.000 0.753 70 K HN 0.102 nan 8.250 nan 0.000 0.466 71 A N 0.480 123.347 122.820 0.078 0.000 1.997 71 A HA 0.018 4.338 4.320 0.000 0.000 0.212 71 A C 2.175 179.835 177.584 0.125 0.000 1.178 71 A CA 0.370 52.456 52.037 0.081 0.000 0.698 71 A CB 0.013 19.043 19.000 0.050 0.000 0.842 71 A HN 0.020 nan 8.150 nan 0.000 0.458 72 V N -0.405 119.619 119.914 0.183 0.000 2.407 72 V HA -0.057 4.063 4.120 0.000 0.000 0.245 72 V C 0.771 177.053 176.094 0.313 0.000 1.041 72 V CA 1.367 63.827 62.300 0.267 0.000 1.040 72 V CB 0.028 32.082 31.823 0.385 0.000 0.671 72 V HN 0.220 nan 8.190 nan 0.000 0.455 73 V N 1.680 121.814 119.914 0.366 0.000 2.260 73 V HA 0.247 4.367 4.120 0.000 0.000 0.263 73 V C 0.044 176.278 176.094 0.233 0.000 1.036 73 V CA -0.916 61.577 62.300 0.321 0.000 0.874 73 V CB 0.454 32.517 31.823 0.400 0.000 1.116 73 V HN 0.381 nan 8.190 nan 0.000 0.454 74 K N 2.349 122.847 120.400 0.164 0.000 2.472 74 K HA 0.331 4.652 4.320 0.000 0.000 0.280 74 K C 1.333 178.003 176.600 0.117 0.000 1.028 74 K CA 0.927 57.287 56.287 0.121 0.000 1.045 74 K CB 0.360 32.913 32.500 0.088 0.000 0.902 74 K HN 0.905 nan 8.250 nan 0.000 0.478 75 G N 1.938 110.804 108.800 0.110 0.000 2.175 75 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 75 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 75 G C 0.388 175.365 174.900 0.129 0.000 0.982 75 G CA 0.331 45.492 45.100 0.102 0.000 0.641 75 G HN 0.671 nan 8.290 nan 0.000 0.527 76 T N 0.712 115.368 114.554 0.170 0.000 2.903 76 T HA 0.373 4.723 4.350 0.000 0.000 0.314 76 T C 1.811 176.620 174.700 0.182 0.000 1.078 76 T CA 1.057 63.284 62.100 0.213 0.000 1.114 76 T CB 0.424 69.478 68.868 0.310 0.000 0.987 76 T HN 0.554 nan 8.240 nan 0.000 0.548 77 K N 3.957 124.472 120.400 0.192 0.000 2.444 77 K HA 0.101 4.421 4.320 0.000 0.000 0.193 77 K C 0.883 177.579 176.600 0.161 0.000 1.024 77 K CA -0.077 56.301 56.287 0.152 0.000 1.077 77 K CB -0.122 32.456 32.500 0.130 0.000 0.833 77 K HN 0.616 nan 8.250 nan 0.000 0.517 78 M N 2.312 122.040 119.600 0.213 0.000 2.341 78 M HA 0.173 4.653 4.480 0.000 0.000 0.336 78 M C -0.396 176.008 176.300 0.173 0.000 1.489 78 M CA -0.045 55.381 55.300 0.210 0.000 1.278 78 M CB 0.731 33.518 32.600 0.311 0.000 1.657 78 M HN 0.198 nan 8.290 nan 0.000 0.455 79 A N 6.463 129.366 122.820 0.139 0.000 3.091 79 A HA 0.329 4.649 4.320 0.000 0.000 0.264 79 A C -0.994 176.692 177.584 0.171 0.000 1.673 79 A CA -0.282 51.825 52.037 0.117 0.000 1.362 79 A CB -0.777 18.269 19.000 0.077 0.000 1.137 79 A HN 0.842 nan 8.150 nan 0.000 0.617 80 F N 0.960 120.894 119.950 -0.027 0.000 2.562 80 F HA 0.509 5.036 4.527 0.001 0.000 0.319 80 F C 0.911 176.661 175.800 -0.084 0.000 1.154 80 F CA -0.324 57.640 58.000 -0.060 0.000 0.931 80 F CB 1.619 40.573 39.000 -0.076 0.000 1.198 80 F HN 0.336 nan 8.300 nan 0.000 0.444 81 A N 3.986 126.476 122.820 -0.549 0.000 1.908 81 A HA 0.414 4.734 4.320 0.000 0.000 0.218 81 A C 1.178 178.504 177.584 -0.429 0.000 1.181 81 A CA 1.491 53.279 52.037 -0.414 0.000 0.627 81 A CB -1.053 17.727 19.000 -0.368 0.000 0.818 81 A HN 1.705 nan 8.150 nan 0.000 0.445 82 G N -2.988 105.348 108.800 -0.772 0.000 2.351 82 G HA2 0.291 4.251 3.960 0.000 0.000 0.353 82 G HA3 0.291 4.251 3.960 0.000 0.000 0.353 82 G C -1.110 173.660 174.900 -0.217 0.000 1.358 82 G CA -0.611 44.299 45.100 -0.316 0.000 0.995 82 G HN 0.537 nan 8.290 nan 0.000 0.611 83 L N 2.186 123.428 121.223 0.032 0.000 2.283 83 L HA 0.359 4.699 4.340 0.000 0.000 0.281 83 L C -1.023 175.849 176.870 0.004 0.000 1.033 83 L CA -1.915 52.959 54.840 0.057 0.000 0.848 83 L CB 2.137 44.265 42.059 0.114 0.000 1.226 83 L HN 0.496 nan 8.230 nan 0.000 0.429 84 P HA -0.088 nan 4.420 nan 0.000 0.222 84 P C 0.027 177.325 177.300 -0.003 0.000 1.153 84 P CA 0.766 63.854 63.100 -0.020 0.000 0.798 84 P CB 0.372 32.051 31.700 -0.036 0.000 0.796 85 K N 0.453 120.856 120.400 0.005 0.000 2.312 85 K HA 0.190 4.510 4.320 0.000 0.000 0.287 85 K C 1.225 177.835 176.600 0.018 0.000 1.062 85 K CA -0.341 55.952 56.287 0.010 0.000 0.934 85 K CB 1.116 33.622 32.500 0.010 0.000 1.027 85 K HN -0.031 nan 8.250 nan 0.000 0.478 86 I N 2.772 123.353 120.570 0.018 0.000 2.335 86 I HA -0.313 3.858 4.170 0.000 0.000 0.251 86 I C 1.192 177.325 176.117 0.026 0.000 1.129 86 I CA 1.693 63.008 61.300 0.025 0.000 1.402 86 I CB 0.285 38.299 38.000 0.024 0.000 1.069 86 I HN 0.663 nan 8.210 nan 0.000 0.424 87 E N 0.839 121.052 120.200 0.022 0.000 2.110 87 E HA -0.231 4.119 4.350 0.000 0.000 0.193 87 E C 1.750 178.366 176.600 0.026 0.000 0.988 87 E CA 1.520 57.933 56.400 0.022 0.000 0.804 87 E CB -0.200 29.510 29.700 0.016 0.000 0.745 87 E HN 0.502 nan 8.360 nan 0.000 0.458 88 D N 0.061 120.477 120.400 0.026 0.000 2.117 88 D HA -0.095 4.545 4.640 0.000 0.000 0.197 88 D C 1.896 178.221 176.300 0.041 0.000 0.987 88 D CA 0.905 54.924 54.000 0.031 0.000 0.829 88 D CB -0.117 40.703 40.800 0.032 0.000 0.961 88 D HN 0.098 nan 8.370 nan 0.000 0.460 89 R N 0.648 121.173 120.500 0.041 0.000 2.073 89 R HA -0.030 4.310 4.340 0.000 0.000 0.234 89 R C 2.293 178.622 176.300 0.048 0.000 1.134 89 R CA 1.257 57.385 56.100 0.045 0.000 0.952 89 R CB -0.364 29.963 30.300 0.045 0.000 0.850 89 R HN 0.111 nan 8.270 nan 0.000 0.433 90 A N 2.002 124.848 122.820 0.044 0.000 1.865 90 A HA -0.209 4.112 4.320 0.000 0.000 0.217 90 A C 1.806 179.420 177.584 0.051 0.000 1.191 90 A CA 1.699 53.763 52.037 0.045 0.000 0.623 90 A CB -0.543 18.479 19.000 0.037 0.000 0.826 90 A HN 0.269 nan 8.150 nan 0.000 0.444 91 N N -0.191 118.538 118.700 0.049 0.000 2.120 91 N HA -0.137 4.603 4.740 0.000 0.000 0.188 91 N C 1.581 177.147 175.510 0.092 0.000 1.024 91 N CA 1.492 54.576 53.050 0.056 0.000 0.852 91 N CB -0.643 37.865 38.487 0.035 0.000 1.003 91 N HN 0.432 nan 8.380 nan 0.000 0.424 92 L N 1.296 122.574 121.223 0.093 0.000 2.017 92 L HA 0.003 4.343 4.340 0.000 0.000 0.208 92 L C 1.953 178.912 176.870 0.149 0.000 1.073 92 L CA 1.287 56.216 54.840 0.149 0.000 0.745 92 L CB -0.586 41.540 42.059 0.112 0.000 0.894 92 L HN 0.074 nan 8.230 nan 0.000 0.432 93 I N -0.287 120.334 120.570 0.084 0.000 2.226 93 I HA -0.302 3.868 4.170 0.000 0.000 0.245 93 I C 2.604 178.749 176.117 0.046 0.000 1.100 93 I CA 1.212 62.542 61.300 0.051 0.000 1.374 93 I CB -0.680 37.347 38.000 0.045 0.000 1.057 93 I HN 0.383 nan 8.210 nan 0.000 0.413 94 A N 0.212 123.072 122.820 0.066 0.000 1.902 94 A HA -0.291 4.029 4.320 0.000 0.000 0.217 94 A C 2.310 179.937 177.584 0.071 0.000 1.181 94 A CA 1.715 53.787 52.037 0.058 0.000 0.623 94 A CB -1.038 17.999 19.000 0.063 0.000 0.818 94 A HN 0.540 nan 8.150 nan 0.000 0.443 95 Y N 0.601 120.889 120.300 -0.021 0.000 2.145 95 Y HA -0.140 4.410 4.550 0.001 0.000 0.286 95 Y C 1.890 177.744 175.900 -0.076 0.000 1.145 95 Y CA 1.759 59.833 58.100 -0.044 0.000 1.148 95 Y CB -0.420 38.018 38.460 -0.036 0.000 0.981 95 Y HN 0.204 nan 8.280 nan 0.000 0.507 96 L N 0.069 121.168 121.223 -0.207 0.000 2.131 96 L HA -0.195 4.145 4.340 0.000 0.000 0.210 96 L C 2.291 179.022 176.870 -0.230 0.000 1.092 96 L CA 1.576 56.229 54.840 -0.312 0.000 0.759 96 L CB -0.555 41.416 42.059 -0.147 0.000 0.903 96 L HN 0.282 nan 8.230 nan 0.000 0.435 97 E N 0.014 120.136 120.200 -0.130 0.000 2.204 97 E HA -0.160 4.190 4.350 0.000 0.000 0.195 97 E C 2.132 178.665 176.600 -0.111 0.000 0.990 97 E CA 0.988 57.336 56.400 -0.087 0.000 0.821 97 E CB -0.169 29.509 29.700 -0.037 0.000 0.750 97 E HN 0.563 nan 8.360 nan 0.000 0.477 98 G N 0.237 108.943 108.800 -0.157 0.000 2.712 98 G HA2 -0.109 3.851 3.960 0.000 0.000 0.212 98 G HA3 -0.109 3.851 3.960 0.000 0.000 0.212 98 G C 0.787 175.558 174.900 -0.214 0.000 1.142 98 G CA -0.094 44.916 45.100 -0.150 0.000 0.789 98 G HN 0.013 nan 8.290 nan 0.000 0.535 99 Q N 1.629 121.233 119.800 -0.326 0.000 2.673 99 Q HA 0.245 4.585 4.340 0.000 0.000 0.224 99 Q C 0.245 176.127 176.000 -0.197 0.000 1.226 99 Q CA 0.033 55.640 55.803 -0.327 0.000 1.019 99 Q CB 0.449 28.867 28.738 -0.533 0.000 1.312 99 Q HN 0.574 nan 8.270 nan 0.000 0.566 100 Q N 0.000 119.722 119.800 -0.129 0.000 2.315 100 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 100 Q CA 0.000 55.757 55.803 -0.077 0.000 1.022 100 Q CB 0.000 28.704 28.738 -0.057 0.000 1.108 100 Q HN 0.000 nan 8.270 nan 0.000 0.481