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_C 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 0.000 177.582 177.584 -0.004 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 2 A CB 0.000 19.000 19.000 0.000 0.000 0.831 3 D N 1.258 121.654 120.400 -0.005 0.000 3.285 3 D HA 0.267 4.895 4.640 -0.019 0.000 0.273 3 D C -2.751 173.540 176.300 -0.014 0.000 1.295 3 D CA -0.357 53.638 54.000 -0.008 0.000 0.762 3 D CB 0.780 41.578 40.800 -0.004 0.000 1.379 3 D HN 0.303 nan 8.370 nan 0.000 0.612 4 P HA 0.478 nan 4.420 nan 0.000 0.271 4 P C -0.085 177.183 177.300 -0.053 0.000 1.216 4 P CA -0.437 62.638 63.100 -0.042 0.000 0.771 4 P CB 1.292 32.963 31.700 -0.049 0.000 0.864 5 A N 2.763 125.542 122.820 -0.068 0.000 2.346 5 A HA 0.444 4.752 4.320 -0.019 0.000 0.252 5 A C 1.676 179.207 177.584 -0.089 0.000 1.089 5 A CA 0.175 52.176 52.037 -0.060 0.000 0.797 5 A CB -0.136 18.843 19.000 -0.035 0.000 1.047 5 A HN 0.657 nan 8.150 nan 0.000 0.494 6 A N 1.015 123.802 122.820 -0.055 0.000 1.884 6 A HA -0.056 4.252 4.320 -0.019 0.000 0.219 6 A C 2.287 179.824 177.584 -0.078 0.000 1.197 6 A CA 2.707 54.715 52.037 -0.048 0.000 0.637 6 A CB -1.530 17.459 19.000 -0.018 0.000 0.827 6 A HN 1.549 nan 8.150 nan 0.000 0.450 7 G N -0.899 107.851 108.800 -0.083 0.000 2.422 7 G HA2 -0.205 3.743 3.960 -0.019 0.000 0.218 7 G HA3 -0.205 3.743 3.960 -0.019 0.000 0.218 7 G C 1.424 176.090 174.900 -0.390 0.000 1.146 7 G CA 1.002 46.044 45.100 -0.097 0.000 0.769 7 G HN 0.686 nan 8.290 nan 0.000 0.547 8 E N 0.393 120.179 120.200 -0.690 0.000 2.077 8 E HA -0.118 4.220 4.350 -0.019 0.000 0.193 8 E C 2.537 178.941 176.600 -0.327 0.000 0.989 8 E CA 0.933 56.776 56.400 -0.929 0.000 0.800 8 E CB -0.092 29.251 29.700 -0.594 0.000 0.746 8 E HN 0.383 nan 8.360 nan 0.000 0.452 9 K N 0.480 120.766 120.400 -0.190 0.000 2.057 9 K HA -0.128 4.181 4.320 -0.019 0.000 0.207 9 K C 2.223 178.795 176.600 -0.046 0.000 1.049 9 K CA 1.237 57.474 56.287 -0.083 0.000 0.931 9 K CB -0.141 32.323 32.500 -0.060 0.000 0.714 9 K HN 0.007 nan 8.250 nan 0.000 0.440 10 V N 1.059 120.948 119.914 -0.040 0.000 2.407 10 V HA -0.230 3.878 4.120 -0.019 0.000 0.248 10 V C 1.912 178.012 176.094 0.010 0.000 1.055 10 V CA 1.533 63.832 62.300 -0.001 0.000 1.049 10 V CB -0.561 31.275 31.823 0.021 0.000 0.662 10 V HN 0.235 nan 8.190 nan 0.000 0.455 11 F N 2.041 121.930 119.950 -0.102 0.000 2.373 11 F HA -0.064 4.455 4.527 -0.013 0.000 0.300 11 F C 2.073 177.847 175.800 -0.042 0.000 1.080 11 F CA 1.099 59.070 58.000 -0.048 0.000 1.417 11 F CB -0.372 38.645 39.000 0.029 0.000 1.070 11 F HN 0.183 nan 8.300 nan 0.000 0.546 12 G N -0.019 108.732 108.800 -0.081 0.000 2.470 12 G HA2 -0.258 3.690 3.960 -0.019 0.000 0.220 12 G HA3 -0.258 3.690 3.960 -0.019 0.000 0.220 12 G C 1.625 176.424 174.900 -0.169 0.000 1.121 12 G CA 0.495 45.531 45.100 -0.107 0.000 0.766 12 G HN 0.346 nan 8.290 nan 0.000 0.553 13 K N -0.642 119.650 120.400 -0.181 0.000 2.459 13 K HA 0.099 4.407 4.320 -0.019 0.000 0.193 13 K C 1.636 178.030 176.600 -0.343 0.000 1.030 13 K CA 0.393 56.597 56.287 -0.138 0.000 1.026 13 K CB 0.114 32.615 32.500 0.002 0.000 0.809 13 K HN 0.395 nan 8.250 nan 0.000 0.504 14 C N 0.353 119.315 119.300 -0.563 0.000 2.964 14 C HA 0.077 4.526 4.460 -0.019 0.000 0.358 14 C C 1.987 176.639 174.990 -0.562 0.000 1.289 14 C CA -0.481 58.151 59.018 -0.644 0.000 1.856 14 C CB -0.140 27.068 27.740 -0.888 0.000 2.488 14 C HN 0.456 nan 8.230 nan 0.000 0.604 15 K N 2.631 122.622 120.400 -0.683 0.000 2.442 15 K HA -0.032 4.277 4.320 -0.019 0.000 0.199 15 K C 1.777 178.307 176.600 -0.117 0.000 1.044 15 K CA 1.621 57.723 56.287 -0.310 0.000 0.941 15 K CB -0.260 32.170 32.500 -0.117 0.000 0.759 15 K HN 0.390 nan 8.250 nan 0.000 0.472 16 A N 0.769 123.511 122.820 -0.131 0.000 1.969 16 A HA -0.065 4.243 4.320 -0.019 0.000 0.218 16 A C 1.882 179.417 177.584 -0.082 0.000 1.169 16 A CA 1.244 53.236 52.037 -0.075 0.000 0.635 16 A CB -0.334 18.631 19.000 -0.059 0.000 0.810 16 A HN 0.589 nan 8.150 nan 0.000 0.445 17 C N -1.730 117.487 119.300 -0.137 0.000 3.580 17 C HA 0.370 4.818 4.460 -0.019 0.000 0.337 17 C C 0.362 175.142 174.990 -0.349 0.000 1.412 17 C CA -0.683 58.192 59.018 -0.237 0.000 1.797 17 C CB -0.781 26.762 27.740 -0.328 0.000 2.470 17 C HN 0.528 nan 8.230 nan 0.000 0.691 18 H N 1.050 120.081 119.070 -0.064 0.000 2.637 18 H HA 0.465 5.008 4.556 -0.022 0.000 0.363 18 H C -0.597 174.824 175.328 0.156 0.000 1.131 18 H CA -0.098 55.959 56.048 0.015 0.000 1.183 18 H CB 1.546 31.304 29.762 -0.006 0.000 1.637 18 H HN 0.049 nan 8.280 nan 0.000 0.531 19 K N 2.191 122.773 120.400 0.304 0.000 2.238 19 K HA 0.395 4.703 4.320 -0.019 0.000 0.239 19 K C 0.571 177.304 176.600 0.222 0.000 0.987 19 K CA -0.789 55.652 56.287 0.256 0.000 0.857 19 K CB 1.993 34.587 32.500 0.156 0.000 1.154 19 K HN 0.492 nan 8.250 nan 0.000 0.439 20 L N 1.358 122.649 121.223 0.113 0.000 3.014 20 L HA 0.113 4.441 4.340 -0.019 0.000 0.263 20 L C 0.240 177.102 176.870 -0.014 0.000 1.207 20 L CA 0.066 54.894 54.840 -0.020 0.000 1.017 20 L CB 0.188 42.129 42.059 -0.197 0.000 1.360 20 L HN 0.555 nan 8.230 nan 0.000 0.560 21 D N -1.340 119.071 120.400 0.019 0.000 2.538 21 D HA 0.204 4.833 4.640 -0.019 0.000 0.231 21 D C 1.305 177.570 176.300 -0.057 0.000 1.229 21 D CA 0.311 54.302 54.000 -0.015 0.000 0.828 21 D CB 0.712 41.511 40.800 -0.001 0.000 1.035 21 D HN 0.132 nan 8.370 nan 0.000 0.495 22 G N 0.321 109.062 108.800 -0.099 0.000 2.225 22 G HA2 -0.304 3.644 3.960 -0.019 0.000 0.254 22 G HA3 -0.304 3.644 3.960 -0.019 0.000 0.254 22 G C 0.008 174.730 174.900 -0.297 0.000 0.988 22 G CA -0.102 44.778 45.100 -0.367 0.000 0.625 22 G HN 0.499 nan 8.290 nan 0.000 0.527 23 N N 1.691 120.357 118.700 -0.056 0.000 2.529 23 N HA 0.472 5.200 4.740 -0.019 0.000 0.278 23 N C -0.924 174.653 175.510 0.112 0.000 1.146 23 N CA -0.377 52.684 53.050 0.018 0.000 0.980 23 N CB 0.787 39.291 38.487 0.028 0.000 1.124 23 N HN 0.193 nan 8.380 nan 0.000 0.458 24 D N 0.156 120.636 120.400 0.133 0.000 2.217 24 D HA 0.488 5.116 4.640 -0.019 0.000 0.248 24 D C 0.501 176.889 176.300 0.147 0.000 1.008 24 D CA -0.316 53.792 54.000 0.181 0.000 0.914 24 D CB 2.057 43.028 40.800 0.285 0.000 1.182 24 D HN 0.626 nan 8.370 nan 0.000 0.451 25 G N -0.699 108.192 108.800 0.152 0.000 3.400 25 G HA2 0.158 4.106 3.960 -0.019 0.000 0.167 25 G HA3 0.158 4.106 3.960 -0.019 0.000 0.167 25 G C 0.818 175.798 174.900 0.134 0.000 1.196 25 G CA -0.143 45.019 45.100 0.102 0.000 1.174 25 G HN 0.311 nan 8.290 nan 0.000 0.681 26 V N 1.368 121.303 119.914 0.036 0.000 2.343 26 V HA 0.183 4.291 4.120 -0.019 0.000 0.247 26 V C 1.677 177.821 176.094 0.084 0.000 1.051 26 V CA 2.068 64.385 62.300 0.028 0.000 1.036 26 V CB -0.713 31.082 31.823 -0.047 0.000 0.654 26 V HN 0.767 nan 8.190 nan 0.000 0.451 27 G N -1.157 107.544 108.800 -0.164 0.000 2.511 27 G HA2 0.619 4.568 3.960 -0.019 0.000 0.318 27 G HA3 0.619 4.568 3.960 -0.019 0.000 0.318 27 G C -3.164 171.484 174.900 -0.420 0.000 1.210 27 G CA -1.456 43.392 45.100 -0.421 0.000 0.969 27 G HN 0.095 nan 8.290 nan 0.000 0.484 28 P HA 0.102 nan 4.420 nan 0.000 0.272 28 P C 0.022 177.271 177.300 -0.085 0.000 1.230 28 P CA -0.284 62.461 63.100 -0.592 0.000 0.788 28 P CB 0.314 31.566 31.700 -0.746 0.000 0.949 29 H N 1.986 121.042 119.070 -0.024 0.000 2.972 29 H HA 0.038 4.590 4.556 -0.008 0.000 0.343 29 H C 0.232 175.563 175.328 0.005 0.000 1.054 29 H CA 0.280 56.350 56.048 0.037 0.000 1.412 29 H CB 0.234 30.006 29.762 0.016 0.000 1.385 29 H HN 0.368 nan 8.280 nan 0.000 0.600 30 L N 1.750 122.972 121.223 -0.000 0.000 2.590 30 L HA -0.011 4.317 4.340 -0.019 0.000 0.227 30 L C 0.776 177.574 176.870 -0.118 0.000 1.099 30 L CA -0.236 54.517 54.840 -0.146 0.000 0.872 30 L CB -0.166 41.805 42.059 -0.147 0.000 1.088 30 L HN 0.651 nan 8.230 nan 0.000 0.479 31 N N 1.402 120.092 118.700 -0.017 0.000 2.447 31 N HA -0.014 4.715 4.740 -0.019 0.000 0.263 31 N C 0.964 176.486 175.510 0.019 0.000 1.226 31 N CA 1.053 54.076 53.050 -0.046 0.000 0.906 31 N CB 1.124 39.597 38.487 -0.024 0.000 1.060 31 N HN 0.205 nan 8.380 nan 0.000 0.468 32 G N 0.473 109.245 108.800 -0.046 0.000 2.159 32 G HA2 -0.324 3.624 3.960 -0.019 0.000 0.256 32 G HA3 -0.324 3.624 3.960 -0.019 0.000 0.256 32 G C 0.589 175.474 174.900 -0.025 0.000 0.977 32 G CA 0.225 45.317 45.100 -0.013 0.000 0.652 32 G HN 0.618 nan 8.290 nan 0.000 0.531 33 V N 0.233 120.100 119.914 -0.078 0.000 2.515 33 V HA 0.056 4.164 4.120 -0.019 0.000 0.250 33 V C 1.755 177.854 176.094 0.008 0.000 1.058 33 V CA 1.805 64.057 62.300 -0.080 0.000 1.064 33 V CB 0.020 31.713 31.823 -0.216 0.000 0.675 33 V HN 0.447 nan 8.190 nan 0.000 0.461 34 V N 1.822 121.729 119.914 -0.012 0.000 2.446 34 V HA 0.542 4.651 4.120 -0.019 0.000 0.276 34 V C 1.450 177.574 176.094 0.050 0.000 1.030 34 V CA 0.875 63.196 62.300 0.036 0.000 1.033 34 V CB -0.307 31.518 31.823 0.004 0.000 0.993 34 V HN 0.689 nan 8.190 nan 0.000 0.477 35 G N 4.271 113.123 108.800 0.087 0.000 2.217 35 G HA2 -0.266 3.682 3.960 -0.019 0.000 0.246 35 G HA3 -0.266 3.682 3.960 -0.019 0.000 0.246 35 G C 0.496 175.424 174.900 0.048 0.000 0.990 35 G CA 0.253 45.385 45.100 0.054 0.000 0.627 35 G HN 0.694 nan 8.290 nan 0.000 0.522 36 R N 1.399 121.947 120.500 0.080 0.000 2.543 36 R HA 0.450 4.779 4.340 -0.019 0.000 0.277 36 R C 0.323 176.640 176.300 0.028 0.000 1.074 36 R CA 0.333 56.473 56.100 0.066 0.000 1.076 36 R CB 0.161 30.512 30.300 0.086 0.000 0.993 36 R HN 0.139 nan 8.270 nan 0.000 0.459 37 T N 3.373 117.914 114.554 -0.023 0.000 2.908 37 T HA 0.005 4.343 4.350 -0.019 0.000 0.301 37 T C -0.006 174.593 174.700 -0.168 0.000 1.019 37 T CA -0.270 61.770 62.100 -0.100 0.000 1.152 37 T CB 0.489 69.315 68.868 -0.071 0.000 0.966 37 T HN 0.282 nan 8.240 nan 0.000 0.540 38 V N 3.561 123.255 119.914 -0.367 0.000 2.485 38 V HA 0.329 4.438 4.120 -0.019 0.000 0.287 38 V C 1.077 176.929 176.094 -0.404 0.000 1.022 38 V CA 0.452 62.426 62.300 -0.543 0.000 1.067 38 V CB -0.405 30.894 31.823 -0.873 0.000 0.967 38 V HN 1.263 nan 8.190 nan 0.000 0.479 39 A N 4.209 126.726 122.820 -0.505 0.000 2.914 39 A HA -0.119 4.190 4.320 -0.019 0.000 0.280 39 A C 1.436 178.683 177.584 -0.561 0.000 1.447 39 A CA 0.764 52.057 52.037 -1.240 0.000 0.759 39 A CB -1.682 16.676 19.000 -1.069 0.000 1.034 39 A HN 1.532 nan 8.150 nan 0.000 0.529 40 G N -1.283 107.416 108.800 -0.170 0.000 3.159 40 G HA2 0.433 4.382 3.960 -0.019 0.000 0.232 40 G HA3 0.433 4.382 3.960 -0.019 0.000 0.232 40 G C 0.411 175.410 174.900 0.165 0.000 1.116 40 G CA 0.594 45.701 45.100 0.012 0.000 0.767 40 G HN 0.983 nan 8.290 nan 0.000 0.547 41 V N 2.198 122.303 119.914 0.318 0.000 2.529 41 V HA 0.041 4.149 4.120 -0.019 0.000 0.292 41 V C 0.308 176.605 176.094 0.339 0.000 1.028 41 V CA -0.773 61.725 62.300 0.330 0.000 1.074 41 V CB 1.196 33.191 31.823 0.288 0.000 0.958 41 V HN 0.333 nan 8.190 nan 0.000 0.481 42 D N 4.502 125.046 120.400 0.239 0.000 2.434 42 D HA 0.147 4.776 4.640 -0.019 0.000 0.252 42 D C 1.142 177.549 176.300 0.178 0.000 1.185 42 D CA 1.139 55.247 54.000 0.180 0.000 0.886 42 D CB 0.887 41.763 40.800 0.126 0.000 1.148 42 D HN 0.959 nan 8.370 nan 0.000 0.483 43 G N 3.695 112.588 108.800 0.155 0.000 2.176 43 G HA2 -0.298 3.650 3.960 -0.019 0.000 0.253 43 G HA3 -0.298 3.650 3.960 -0.019 0.000 0.253 43 G C 0.126 175.086 174.900 0.099 0.000 0.979 43 G CA 0.153 45.317 45.100 0.107 0.000 0.641 43 G HN 0.546 nan 8.290 nan 0.000 0.530 44 F N 1.509 121.460 119.950 0.001 0.000 2.404 44 F HA 0.670 5.186 4.527 -0.019 0.000 0.339 44 F C 0.287 175.969 175.800 -0.196 0.000 1.105 44 F CA -1.433 56.473 58.000 -0.157 0.000 1.087 44 F CB 1.193 39.992 39.000 -0.334 0.000 1.143 44 F HN 0.007 nan 8.300 nan 0.000 0.491 45 N N 5.307 123.452 118.700 -0.925 0.000 2.602 45 N HA 0.138 4.867 4.740 -0.019 0.000 0.238 45 N C -1.403 173.840 175.510 -0.445 0.000 1.084 45 N CA -0.086 52.661 53.050 -0.505 0.000 0.952 45 N CB -0.151 38.099 38.487 -0.397 0.000 1.244 45 N HN 0.434 nan 8.380 nan 0.000 0.512 46 Y N 0.617 120.964 120.300 0.079 0.000 2.300 46 Y HA 0.185 4.722 4.550 -0.021 0.000 0.328 46 Y C 1.480 177.446 175.900 0.110 0.000 1.270 46 Y CA -0.513 57.721 58.100 0.223 0.000 1.352 46 Y CB 0.663 39.270 38.460 0.245 0.000 1.286 46 Y HN 0.436 nan 8.280 nan 0.000 0.536 47 S N -0.064 115.824 115.700 0.312 0.000 2.603 47 S HA 0.062 4.520 4.470 -0.019 0.000 0.268 47 S C 0.476 175.178 174.600 0.170 0.000 1.317 47 S CA -0.680 57.634 58.200 0.190 0.000 1.012 47 S CB 0.876 64.184 63.200 0.181 0.000 0.926 47 S HN 0.659 nan 8.310 nan 0.000 0.539 48 D N 2.095 122.564 120.400 0.115 0.000 2.104 48 D HA -0.016 4.613 4.640 -0.019 0.000 0.194 48 D C -0.660 175.691 176.300 0.086 0.000 0.994 48 D CA 1.377 55.429 54.000 0.088 0.000 0.830 48 D CB -1.944 38.894 40.800 0.063 0.000 0.959 48 D HN 0.477 nan 8.370 nan 0.000 0.452 49 P HA -0.133 nan 4.420 nan 0.000 0.216 49 P C 1.562 178.931 177.300 0.114 0.000 1.150 49 P CA 1.132 64.293 63.100 0.102 0.000 0.837 49 P CB 0.001 31.774 31.700 0.122 0.000 0.786 50 M N -0.562 119.120 119.600 0.136 0.000 2.200 50 M HA -0.078 4.391 4.480 -0.019 0.000 0.265 50 M C 1.595 177.902 176.300 0.012 0.000 1.066 50 M CA 1.835 57.201 55.300 0.110 0.000 1.127 50 M CB -0.703 32.021 32.600 0.206 0.000 1.379 50 M HN -0.271 nan 8.290 nan 0.000 0.420 51 K N -0.592 119.823 120.400 0.025 0.000 2.211 51 K HA 0.061 4.369 4.320 -0.019 0.000 0.203 51 K C 1.591 178.170 176.600 -0.035 0.000 1.050 51 K CA 1.094 57.357 56.287 -0.040 0.000 0.945 51 K CB -0.207 32.303 32.500 0.017 0.000 0.732 51 K HN 0.406 nan 8.250 nan 0.000 0.451 52 A N 0.152 122.973 122.820 0.002 0.000 2.251 52 A HA -0.055 4.254 4.320 -0.019 0.000 0.209 52 A C 1.533 179.102 177.584 -0.025 0.000 1.187 52 A CA 0.491 52.521 52.037 -0.011 0.000 0.823 52 A CB -0.511 18.493 19.000 0.006 0.000 0.846 52 A HN 0.340 nan 8.150 nan 0.000 0.486 53 H N 0.158 119.153 119.070 -0.125 0.000 2.293 53 H HA 0.261 4.806 4.556 -0.018 0.000 0.300 53 H C 1.202 176.396 175.328 -0.222 0.000 1.082 53 H CA 1.605 57.545 56.048 -0.180 0.000 1.308 53 H CB -0.127 29.469 29.762 -0.277 0.000 1.375 53 H HN 0.761 nan 8.280 nan 0.000 0.495 54 G N -1.562 107.170 108.800 -0.113 0.000 2.746 54 G HA2 0.266 4.215 3.960 -0.019 0.000 0.685 54 G HA3 0.266 4.215 3.960 -0.019 0.000 0.685 54 G C 0.495 175.285 174.900 -0.185 0.000 1.350 54 G CA 0.091 45.091 45.100 -0.167 0.000 0.837 54 G HN 1.370 nan 8.290 nan 0.000 0.564 55 G N -0.101 108.592 108.800 -0.178 0.000 2.645 55 G HA2 0.223 4.172 3.960 -0.019 0.000 0.246 55 G HA3 0.223 4.172 3.960 -0.019 0.000 0.246 55 G C -0.283 174.474 174.900 -0.238 0.000 1.322 55 G CA 0.792 45.785 45.100 -0.178 0.000 0.898 55 G HN 1.584 nan 8.290 nan 0.000 0.573 56 D N -0.918 119.354 120.400 -0.212 0.000 2.392 56 D HA 0.413 5.041 4.640 -0.019 0.000 0.246 56 D C -0.393 175.766 176.300 -0.235 0.000 1.013 56 D CA -0.431 53.441 54.000 -0.214 0.000 0.993 56 D CB 0.835 41.588 40.800 -0.077 0.000 1.219 56 D HN 0.477 nan 8.370 nan 0.000 0.538 57 W N 1.841 123.103 121.300 -0.063 0.000 1.836 57 W HA 0.155 4.803 4.660 -0.021 0.000 0.449 57 W C 0.839 177.339 176.519 -0.032 0.000 0.787 57 W CA -0.493 56.810 57.345 -0.070 0.000 1.729 57 W CB -0.144 29.244 29.460 -0.118 0.000 1.802 57 W HN 0.150 nan 8.180 nan 0.000 0.257 58 T N -1.086 113.585 114.554 0.195 0.000 2.813 58 T HA 0.130 4.469 4.350 -0.019 0.000 0.297 58 T C -1.600 173.197 174.700 0.161 0.000 1.036 58 T CA -1.359 60.820 62.100 0.133 0.000 1.044 58 T CB 1.309 70.226 68.868 0.082 0.000 0.993 58 T HN -0.032 nan 8.240 nan 0.000 0.535 59 P HA -0.130 nan 4.420 nan 0.000 0.216 59 P C 1.548 178.920 177.300 0.119 0.000 1.150 59 P CA 1.197 64.357 63.100 0.099 0.000 0.843 59 P CB 0.076 31.816 31.700 0.066 0.000 0.787 60 E N 0.162 120.429 120.200 0.111 0.000 2.077 60 E HA -0.167 4.172 4.350 -0.019 0.000 0.193 60 E C 1.897 178.599 176.600 0.170 0.000 0.989 60 E CA 1.760 58.229 56.400 0.114 0.000 0.800 60 E CB -1.207 28.543 29.700 0.082 0.000 0.746 60 E HN 0.069 nan 8.360 nan 0.000 0.452 61 A N 0.510 123.459 122.820 0.215 0.000 1.930 61 A HA -0.073 4.235 4.320 -0.019 0.000 0.217 61 A C 2.356 180.240 177.584 0.500 0.000 1.175 61 A CA 1.362 53.598 52.037 0.332 0.000 0.627 61 A CB -0.706 18.468 19.000 0.290 0.000 0.815 61 A HN 0.354 nan 8.150 nan 0.000 0.443 62 L N -0.858 120.615 121.223 0.417 0.000 2.056 62 L HA -0.208 4.120 4.340 -0.019 0.000 0.207 62 L C 2.926 179.926 176.870 0.216 0.000 1.078 62 L CA 1.110 56.115 54.840 0.276 0.000 0.749 62 L CB -0.468 41.660 42.059 0.114 0.000 0.901 62 L HN 0.399 nan 8.230 nan 0.000 0.433 63 Q N -0.108 119.798 119.800 0.176 0.000 2.061 63 Q HA -0.280 4.048 4.340 -0.019 0.000 0.204 63 Q C 2.072 178.160 176.000 0.148 0.000 0.984 63 Q CA 1.859 57.740 55.803 0.129 0.000 0.846 63 Q CB -0.180 28.620 28.738 0.104 0.000 0.902 63 Q HN 0.559 nan 8.270 nan 0.000 0.421 64 E N -0.332 119.988 120.200 0.200 0.000 2.031 64 E HA -0.189 4.149 4.350 -0.019 0.000 0.193 64 E C 1.899 178.655 176.600 0.259 0.000 0.994 64 E CA 0.888 57.413 56.400 0.208 0.000 0.800 64 E CB -0.198 29.638 29.700 0.226 0.000 0.752 64 E HN 0.222 nan 8.360 nan 0.000 0.447 65 F N 1.433 121.506 119.950 0.206 0.000 2.102 65 F HA -0.123 4.392 4.527 -0.020 0.000 0.298 65 F C 1.949 177.816 175.800 0.111 0.000 1.105 65 F CA 1.346 59.466 58.000 0.199 0.000 1.239 65 F CB -0.298 38.865 39.000 0.272 0.000 0.991 65 F HN 0.010 nan 8.300 nan 0.000 0.474 66 L N -0.474 120.709 121.223 -0.067 0.000 2.275 66 L HA -0.190 4.139 4.340 -0.019 0.000 0.215 66 L C 2.181 179.011 176.870 -0.066 0.000 1.119 66 L CA 1.379 56.129 54.840 -0.151 0.000 0.790 66 L CB -1.103 40.939 42.059 -0.028 0.000 0.919 66 L HN 0.167 nan 8.230 nan 0.000 0.443 67 T N -0.703 113.836 114.554 -0.025 0.000 2.788 67 T HA -0.121 4.217 4.350 -0.019 0.000 0.268 67 T C 0.968 175.638 174.700 -0.051 0.000 1.044 67 T CA 1.200 63.292 62.100 -0.012 0.000 1.139 67 T CB -0.112 68.768 68.868 0.021 0.000 0.867 67 T HN 0.146 nan 8.240 nan 0.000 0.454 68 N N -0.186 118.467 118.700 -0.079 0.000 2.976 68 N HA 0.205 4.933 4.740 -0.019 0.000 0.220 68 N C -2.757 172.683 175.510 -0.116 0.000 1.428 68 N CA -1.324 51.674 53.050 -0.088 0.000 0.748 68 N CB 1.240 39.707 38.487 -0.033 0.000 1.484 68 N HN -0.138 nan 8.380 nan 0.000 0.578 69 P HA -0.155 nan 4.420 nan 0.000 0.216 69 P C 0.834 178.164 177.300 0.050 0.000 1.157 69 P CA 1.668 64.523 63.100 -0.409 0.000 0.880 69 P CB 0.412 31.837 31.700 -0.458 0.000 0.791 70 K N -1.175 119.249 120.400 0.039 0.000 2.283 70 K HA 0.028 4.337 4.320 -0.019 0.000 0.202 70 K C 1.991 178.647 176.600 0.093 0.000 1.048 70 K CA 1.199 57.539 56.287 0.088 0.000 0.948 70 K CB -0.310 32.219 32.500 0.049 0.000 0.742 70 K HN 0.093 nan 8.250 nan 0.000 0.458 71 A N 0.544 123.409 122.820 0.075 0.000 1.943 71 A HA 0.007 4.316 4.320 -0.019 0.000 0.213 71 A C 2.206 179.863 177.584 0.123 0.000 1.181 71 A CA 0.461 52.545 52.037 0.078 0.000 0.653 71 A CB -0.078 18.950 19.000 0.048 0.000 0.833 71 A HN 0.023 nan 8.150 nan 0.000 0.451 72 V N -0.391 119.629 119.914 0.177 0.000 2.453 72 V HA -0.062 4.046 4.120 -0.019 0.000 0.247 72 V C 0.714 176.996 176.094 0.313 0.000 1.048 72 V CA 1.394 63.852 62.300 0.264 0.000 1.049 72 V CB 0.087 32.138 31.823 0.381 0.000 0.672 72 V HN 0.231 nan 8.190 nan 0.000 0.457 73 V N 1.438 121.569 119.914 0.361 0.000 2.313 73 V HA 0.253 4.361 4.120 -0.019 0.000 0.262 73 V C 0.043 176.278 176.094 0.234 0.000 1.011 73 V CA -0.932 61.560 62.300 0.321 0.000 0.858 73 V CB 0.566 32.629 31.823 0.400 0.000 1.104 73 V HN 0.355 nan 8.190 nan 0.000 0.456 74 K N 2.228 122.727 120.400 0.164 0.000 2.511 74 K HA 0.319 4.628 4.320 -0.019 0.000 0.280 74 K C 1.351 178.022 176.600 0.117 0.000 1.008 74 K CA 1.032 57.392 56.287 0.122 0.000 1.050 74 K CB 0.377 32.930 32.500 0.088 0.000 0.889 74 K HN 0.924 nan 8.250 nan 0.000 0.484 75 G N 1.916 110.781 108.800 0.108 0.000 2.176 75 G HA2 -0.287 3.661 3.960 -0.019 0.000 0.253 75 G HA3 -0.287 3.661 3.960 -0.019 0.000 0.253 75 G C 0.379 175.355 174.900 0.127 0.000 0.979 75 G CA 0.378 45.539 45.100 0.101 0.000 0.641 75 G HN 0.663 nan 8.290 nan 0.000 0.530 76 T N 0.521 115.175 114.554 0.166 0.000 2.932 76 T HA 0.388 4.726 4.350 -0.019 0.000 0.312 76 T C 1.779 176.586 174.700 0.177 0.000 1.071 76 T CA 1.065 63.289 62.100 0.208 0.000 1.128 76 T CB 0.385 69.433 68.868 0.299 0.000 0.984 76 T HN 0.611 nan 8.240 nan 0.000 0.549 77 K N 3.681 124.191 120.400 0.184 0.000 2.404 77 K HA 0.176 4.484 4.320 -0.019 0.000 0.194 77 K C 0.872 177.566 176.600 0.157 0.000 1.023 77 K CA -0.082 56.293 56.287 0.147 0.000 1.094 77 K CB -0.059 32.515 32.500 0.124 0.000 0.841 77 K HN 0.554 nan 8.250 nan 0.000 0.523 78 M N 2.350 122.075 119.600 0.207 0.000 2.341 78 M HA 0.179 4.647 4.480 -0.019 0.000 0.336 78 M C -0.436 175.971 176.300 0.179 0.000 1.489 78 M CA -0.085 55.341 55.300 0.210 0.000 1.278 78 M CB 0.659 33.447 32.600 0.314 0.000 1.657 78 M HN 0.230 nan 8.290 nan 0.000 0.455 79 A N 6.282 129.187 122.820 0.142 0.000 3.037 79 A HA 0.306 4.614 4.320 -0.019 0.000 0.272 79 A C -0.952 176.739 177.584 0.178 0.000 1.723 79 A CA -0.192 51.917 52.037 0.120 0.000 1.413 79 A CB -0.864 18.183 19.000 0.078 0.000 1.112 79 A HN 0.833 nan 8.150 nan 0.000 0.606 80 F N 1.033 120.972 119.950 -0.019 0.000 2.579 80 F HA 0.505 5.022 4.527 -0.016 0.000 0.325 80 F C 0.867 176.620 175.800 -0.078 0.000 1.162 80 F CA -0.290 57.679 58.000 -0.051 0.000 0.946 80 F CB 1.509 40.471 39.000 -0.062 0.000 1.211 80 F HN 0.337 nan 8.300 nan 0.000 0.447 81 A N 3.944 126.444 122.820 -0.533 0.000 1.902 81 A HA 0.431 4.740 4.320 -0.019 0.000 0.217 81 A C 1.154 178.492 177.584 -0.409 0.000 1.181 81 A CA 1.443 53.241 52.037 -0.398 0.000 0.623 81 A CB -1.011 17.778 19.000 -0.353 0.000 0.818 81 A HN 1.697 nan 8.150 nan 0.000 0.443 82 G N -2.956 105.404 108.800 -0.734 0.000 2.347 82 G HA2 0.314 4.262 3.960 -0.019 0.000 0.321 82 G HA3 0.314 4.262 3.960 -0.019 0.000 0.321 82 G C -1.119 173.670 174.900 -0.185 0.000 1.412 82 G CA -0.672 44.258 45.100 -0.284 0.000 0.990 82 G HN 0.491 nan 8.290 nan 0.000 0.637 83 L N 2.393 123.655 121.223 0.065 0.000 2.287 83 L HA 0.334 4.663 4.340 -0.019 0.000 0.280 83 L C -0.919 175.959 176.870 0.014 0.000 1.055 83 L CA -1.935 52.952 54.840 0.077 0.000 0.863 83 L CB 1.964 44.099 42.059 0.126 0.000 1.245 83 L HN 0.490 nan 8.230 nan 0.000 0.432 84 P HA -0.115 nan 4.420 nan 0.000 0.219 84 P C -0.015 177.284 177.300 -0.001 0.000 1.150 84 P CA 0.919 64.009 63.100 -0.017 0.000 0.814 84 P CB 0.319 31.999 31.700 -0.033 0.000 0.787 85 K N 0.305 120.709 120.400 0.007 0.000 2.297 85 K HA 0.195 4.503 4.320 -0.019 0.000 0.286 85 K C 1.225 177.837 176.600 0.019 0.000 1.053 85 K CA -0.360 55.933 56.287 0.011 0.000 0.940 85 K CB 1.217 33.723 32.500 0.010 0.000 1.019 85 K HN -0.041 nan 8.250 nan 0.000 0.475 86 I N 2.623 123.204 120.570 0.019 0.000 2.361 86 I HA -0.302 3.856 4.170 -0.019 0.000 0.251 86 I C 1.199 177.331 176.117 0.026 0.000 1.133 86 I CA 1.678 62.993 61.300 0.025 0.000 1.413 86 I CB 0.276 38.290 38.000 0.024 0.000 1.073 86 I HN 0.659 nan 8.210 nan 0.000 0.424 87 E N 0.835 121.048 120.200 0.021 0.000 2.106 87 E HA -0.221 4.117 4.350 -0.019 0.000 0.192 87 E C 1.759 178.374 176.600 0.024 0.000 0.984 87 E CA 1.456 57.868 56.400 0.021 0.000 0.806 87 E CB -0.198 29.511 29.700 0.015 0.000 0.750 87 E HN 0.497 nan 8.360 nan 0.000 0.458 88 D N 0.076 120.491 120.400 0.025 0.000 2.117 88 D HA -0.090 4.538 4.640 -0.019 0.000 0.198 88 D C 1.903 178.226 176.300 0.039 0.000 0.982 88 D CA 0.888 54.906 54.000 0.030 0.000 0.828 88 D CB -0.122 40.697 40.800 0.032 0.000 0.967 88 D HN 0.096 nan 8.370 nan 0.000 0.464 89 R N 0.665 121.189 120.500 0.040 0.000 2.073 89 R HA -0.030 4.298 4.340 -0.019 0.000 0.234 89 R C 2.291 178.619 176.300 0.047 0.000 1.134 89 R CA 1.265 57.392 56.100 0.045 0.000 0.952 89 R CB -0.349 29.978 30.300 0.045 0.000 0.850 89 R HN 0.107 nan 8.270 nan 0.000 0.433 90 A N 1.899 124.745 122.820 0.043 0.000 1.877 90 A HA -0.194 4.115 4.320 -0.019 0.000 0.216 90 A C 1.796 179.409 177.584 0.048 0.000 1.186 90 A CA 1.597 53.660 52.037 0.043 0.000 0.620 90 A CB -0.484 18.538 19.000 0.036 0.000 0.822 90 A HN 0.262 nan 8.150 nan 0.000 0.443 91 N N -0.177 118.550 118.700 0.045 0.000 2.120 91 N HA -0.133 4.595 4.740 -0.019 0.000 0.188 91 N C 1.598 177.159 175.510 0.085 0.000 1.024 91 N CA 1.472 54.553 53.050 0.051 0.000 0.852 91 N CB -0.633 37.871 38.487 0.030 0.000 1.003 91 N HN 0.424 nan 8.380 nan 0.000 0.424 92 L N 1.399 122.675 121.223 0.087 0.000 2.017 92 L HA -0.019 4.309 4.340 -0.019 0.000 0.208 92 L C 1.977 178.934 176.870 0.145 0.000 1.073 92 L CA 1.318 56.243 54.840 0.142 0.000 0.745 92 L CB -0.628 41.495 42.059 0.107 0.000 0.894 92 L HN 0.081 nan 8.230 nan 0.000 0.432 93 I N -0.326 120.293 120.570 0.081 0.000 2.208 93 I HA -0.318 3.841 4.170 -0.019 0.000 0.245 93 I C 2.605 178.749 176.117 0.044 0.000 1.097 93 I CA 1.243 62.572 61.300 0.048 0.000 1.363 93 I CB -0.688 37.338 38.000 0.043 0.000 1.051 93 I HN 0.392 nan 8.210 nan 0.000 0.413 94 A N 0.212 123.070 122.820 0.064 0.000 1.908 94 A HA -0.295 4.014 4.320 -0.019 0.000 0.218 94 A C 2.310 179.937 177.584 0.072 0.000 1.181 94 A CA 1.745 53.816 52.037 0.057 0.000 0.627 94 A CB -1.057 17.980 19.000 0.062 0.000 0.818 94 A HN 0.534 nan 8.150 nan 0.000 0.445 95 Y N 0.639 120.922 120.300 -0.027 0.000 2.145 95 Y HA -0.165 4.376 4.550 -0.016 0.000 0.286 95 Y C 1.918 177.765 175.900 -0.088 0.000 1.145 95 Y CA 1.819 59.888 58.100 -0.052 0.000 1.148 95 Y CB -0.481 37.952 38.460 -0.046 0.000 0.981 95 Y HN 0.210 nan 8.280 nan 0.000 0.507 96 L N 0.028 121.127 121.223 -0.205 0.000 2.131 96 L HA -0.197 4.131 4.340 -0.019 0.000 0.210 96 L C 2.336 179.065 176.870 -0.236 0.000 1.092 96 L CA 1.581 56.227 54.840 -0.324 0.000 0.759 96 L CB -0.576 41.385 42.059 -0.162 0.000 0.903 96 L HN 0.276 nan 8.230 nan 0.000 0.435 97 E N 0.095 120.216 120.200 -0.132 0.000 2.153 97 E HA -0.172 4.166 4.350 -0.019 0.000 0.194 97 E C 2.133 178.665 176.600 -0.113 0.000 0.988 97 E CA 1.055 57.401 56.400 -0.089 0.000 0.811 97 E CB -0.205 29.472 29.700 -0.038 0.000 0.746 97 E HN 0.568 nan 8.360 nan 0.000 0.466 98 G N 0.276 108.984 108.800 -0.154 0.000 2.712 98 G HA2 -0.116 3.833 3.960 -0.019 0.000 0.212 98 G HA3 -0.116 3.833 3.960 -0.019 0.000 0.212 98 G C 0.769 175.539 174.900 -0.217 0.000 1.142 98 G CA -0.047 44.963 45.100 -0.149 0.000 0.789 98 G HN 0.017 nan 8.290 nan 0.000 0.535 99 Q N 1.536 121.143 119.800 -0.321 0.000 2.771 99 Q HA 0.238 4.567 4.340 -0.019 0.000 0.239 99 Q C 0.212 176.094 176.000 -0.196 0.000 1.231 99 Q CA -0.019 55.588 55.803 -0.325 0.000 1.056 99 Q CB 0.465 28.881 28.738 -0.537 0.000 1.284 99 Q HN 0.587 nan 8.270 nan 0.000 0.558 100 Q N 0.000 119.723 119.800 -0.128 0.000 2.315 100 Q HA 0.000 4.328 4.340 -0.019 0.000 0.214 100 Q CA 0.000 55.757 55.803 -0.076 0.000 1.022 100 Q CB 0.000 28.705 28.738 -0.055 0.000 1.108 100 Q HN 0.000 nan 8.270 nan 0.000 0.481