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 3ccq_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 S N -1.501 114.197 115.700 -0.004 0.000 2.486 2 S HA 0.325 4.795 4.470 -0.000 0.000 0.220 2 S C 0.729 175.327 174.600 -0.004 0.000 1.011 2 S CA 0.824 59.022 58.200 -0.004 0.000 0.921 2 S CB -0.196 63.001 63.200 -0.004 0.000 0.785 2 S HN 0.741 nan 8.310 nan 0.000 0.517 3 S N 0.538 116.236 115.700 -0.004 0.000 2.697 3 S HA 0.642 5.112 4.470 -0.000 0.000 0.289 3 S C -0.662 173.936 174.600 -0.002 0.000 1.149 3 S CA -0.825 57.373 58.200 -0.004 0.000 0.850 3 S CB 1.337 64.533 63.200 -0.006 0.000 1.151 3 S HN 0.087 nan 8.310 nan 0.000 0.491 4 N N -0.201 118.499 118.700 0.001 0.000 2.433 4 N HA 0.318 5.058 4.740 -0.000 0.000 0.270 4 N C 0.230 175.747 175.510 0.012 0.000 1.354 4 N CA 0.001 53.055 53.050 0.007 0.000 0.889 4 N CB 0.510 39.001 38.487 0.008 0.000 1.285 4 N HN 0.890 nan 8.380 nan 0.000 0.503 5 G N 0.404 109.204 108.800 -0.000 0.000 2.634 5 G HA2 0.201 4.161 3.960 -0.000 0.000 0.255 5 G HA3 0.201 4.161 3.960 -0.000 0.000 0.255 5 G C -1.403 173.485 174.900 -0.020 0.000 1.205 5 G CA -0.801 44.293 45.100 -0.010 0.000 0.884 5 G HN 0.088 nan 8.290 nan 0.000 0.549 6 P HA 0.004 nan 4.420 nan 0.000 0.219 6 P C 1.491 178.664 177.300 -0.211 0.000 1.150 6 P CA 0.690 63.661 63.100 -0.214 0.000 0.814 6 P CB 0.165 31.657 31.700 -0.347 0.000 0.787 7 L N -0.710 120.430 121.223 -0.138 0.000 2.645 7 L HA 0.105 4.445 4.340 -0.000 0.000 0.234 7 L C 1.095 177.926 176.870 -0.065 0.000 1.165 7 L CA -0.067 54.708 54.840 -0.108 0.000 0.944 7 L CB -0.707 41.297 42.059 -0.093 0.000 1.149 7 L HN 0.073 nan 8.230 nan 0.000 0.446 8 E N 1.683 121.855 120.200 -0.048 0.000 2.376 8 E HA 0.022 4.372 4.350 -0.000 0.000 0.266 8 E C 0.973 177.560 176.600 -0.021 0.000 1.009 8 E CA 0.772 57.156 56.400 -0.026 0.000 0.902 8 E CB 0.931 30.624 29.700 -0.012 0.000 0.972 8 E HN 0.389 nan 8.360 nan 0.000 0.439 9 G N 4.039 112.828 108.800 -0.018 0.000 2.258 9 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.274 9 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.274 9 G C 0.591 175.481 174.900 -0.017 0.000 1.021 9 G CA 1.025 46.117 45.100 -0.014 0.000 0.798 9 G HN 0.671 nan 8.290 nan 0.000 0.507 10 T N -2.958 111.580 114.554 -0.027 0.000 3.258 10 T HA 0.432 4.782 4.350 -0.000 0.000 0.263 10 T C 1.545 176.228 174.700 -0.028 0.000 0.983 10 T CA 0.465 62.546 62.100 -0.031 0.000 0.907 10 T CB 0.584 69.419 68.868 -0.055 0.000 1.096 10 T HN 0.445 nan 8.240 nan 0.000 0.556 11 R N 0.992 121.480 120.500 -0.020 0.000 2.062 11 R HA 0.002 4.342 4.340 -0.000 0.000 0.231 11 R C 2.465 178.758 176.300 -0.013 0.000 1.136 11 R CA 1.825 57.915 56.100 -0.017 0.000 0.948 11 R CB -0.975 29.318 30.300 -0.013 0.000 0.845 11 R HN 0.526 nan 8.270 nan 0.000 0.430 12 G N 1.762 110.557 108.800 -0.009 0.000 2.433 12 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.216 12 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.216 12 G C 1.325 176.224 174.900 -0.002 0.000 1.186 12 G CA 1.130 46.228 45.100 -0.004 0.000 0.779 12 G HN 0.507 nan 8.290 nan 0.000 0.543 13 K N 0.108 120.507 120.400 -0.001 0.000 2.283 13 K HA 0.123 4.443 4.320 -0.000 0.000 0.202 13 K C 1.375 177.971 176.600 -0.007 0.000 1.048 13 K CA 0.831 57.121 56.287 0.004 0.000 0.948 13 K CB -0.210 32.297 32.500 0.012 0.000 0.742 13 K HN 0.340 nan 8.250 nan 0.000 0.458 14 L N 1.202 122.412 121.223 -0.021 0.000 3.094 14 L HA 0.315 4.655 4.340 -0.000 0.000 0.254 14 L C -0.325 176.533 176.870 -0.020 0.000 1.298 14 L CA -0.448 54.372 54.840 -0.033 0.000 1.050 14 L CB 0.236 42.259 42.059 -0.061 0.000 1.420 14 L HN 0.148 nan 8.230 nan 0.000 0.548 15 K N 0.745 121.140 120.400 -0.008 0.000 2.468 15 K HA 0.355 4.675 4.320 -0.000 0.000 0.252 15 K C -0.802 175.800 176.600 0.003 0.000 0.932 15 K CA -0.590 55.694 56.287 -0.004 0.000 0.794 15 K CB 2.219 34.716 32.500 -0.006 0.000 1.241 15 K HN 0.045 nan 8.250 nan 0.000 0.428 16 N N 2.022 120.725 118.700 0.005 0.000 2.513 16 N HA 0.113 4.853 4.740 -0.000 0.000 0.274 16 N C -1.013 174.501 175.510 0.007 0.000 1.189 16 N CA -0.495 52.560 53.050 0.008 0.000 0.975 16 N CB 0.880 39.373 38.487 0.009 0.000 1.157 16 N HN 0.259 nan 8.380 nan 0.000 0.465 17 K N 2.163 122.568 120.400 0.008 0.000 2.298 17 K HA 0.132 4.452 4.320 -0.000 0.000 0.280 17 K C -1.713 174.891 176.600 0.006 0.000 1.032 17 K CA -1.589 54.702 56.287 0.007 0.000 0.958 17 K CB 0.870 33.375 32.500 0.008 0.000 0.978 17 K HN 0.272 nan 8.250 nan 0.000 0.472 18 P HA -0.292 nan 4.420 nan 0.000 0.222 18 P C 0.361 177.664 177.300 0.004 0.000 1.155 18 P CA 1.668 64.770 63.100 0.004 0.000 0.890 18 P CB 0.200 31.901 31.700 0.003 0.000 0.790 19 R N -1.295 119.208 120.500 0.005 0.000 2.236 19 R HA -0.045 4.295 4.340 -0.000 0.000 0.208 19 R C 0.750 177.054 176.300 0.006 0.000 1.036 19 R CA 1.059 57.162 56.100 0.005 0.000 1.001 19 R CB -0.370 29.933 30.300 0.006 0.000 0.896 19 R HN 0.272 nan 8.270 nan 0.000 0.464 20 D N -0.227 120.178 120.400 0.008 0.000 2.339 20 D HA 0.007 4.647 4.640 -0.000 0.000 0.217 20 D C 0.408 176.713 176.300 0.008 0.000 1.050 20 D CA 0.049 54.054 54.000 0.009 0.000 0.856 20 D CB 0.205 41.012 40.800 0.012 0.000 0.922 20 D HN -0.058 nan 8.370 nan 0.000 0.518 21 R N 0.927 121.431 120.500 0.006 0.000 2.811 21 R HA 0.342 4.682 4.340 -0.000 0.000 0.265 21 R C 0.657 176.960 176.300 0.005 0.000 1.026 21 R CA 1.022 57.125 56.100 0.005 0.000 1.142 21 R CB 0.082 30.384 30.300 0.004 0.000 1.027 21 R HN 0.249 nan 8.270 nan 0.000 0.465 22 G N 1.017 109.819 108.800 0.004 0.000 2.781 22 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.683 22 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.683 22 G C -0.653 174.250 174.900 0.004 0.000 1.390 22 G CA -0.380 44.723 45.100 0.004 0.000 0.850 22 G HN 0.657 nan 8.290 nan 0.000 0.557 23 T N 1.777 116.333 114.554 0.003 0.000 2.891 23 T HA 0.376 4.726 4.350 -0.000 0.000 0.296 23 T C 1.159 175.860 174.700 0.001 0.000 1.025 23 T CA 0.944 63.045 62.100 0.002 0.000 1.149 23 T CB 0.352 69.222 68.868 0.002 0.000 1.007 23 T HN 0.963 nan 8.240 nan 0.000 0.528 24 S N 4.146 119.845 115.700 -0.001 0.000 2.617 24 S HA 0.345 4.815 4.470 -0.000 0.000 0.269 24 S C -2.056 172.542 174.600 -0.003 0.000 1.292 24 S CA -1.160 57.038 58.200 -0.003 0.000 1.010 24 S CB 0.370 63.564 63.200 -0.011 0.000 0.944 24 S HN 0.498 nan 8.310 nan 0.000 0.536 25 P HA 0.230 nan 4.420 nan 0.000 0.271 25 P C -1.994 175.304 177.300 -0.002 0.000 1.220 25 P CA -1.074 62.026 63.100 -0.000 0.000 0.768 25 P CB 0.114 31.815 31.700 0.002 0.000 0.848 26 P HA -0.203 nan 4.420 nan 0.000 0.219 26 P C 1.569 178.869 177.300 -0.001 0.000 1.146 26 P CA 0.915 64.014 63.100 -0.001 0.000 0.808 26 P CB 0.146 31.845 31.700 -0.001 0.000 0.779 27 Q N 1.208 121.006 119.800 -0.003 0.000 2.047 27 Q HA -0.254 4.086 4.340 -0.000 0.000 0.211 27 Q C 2.209 178.205 176.000 -0.007 0.000 1.005 27 Q CA 2.402 58.200 55.803 -0.008 0.000 0.866 27 Q CB -0.614 28.119 28.738 -0.009 0.000 0.938 27 Q HN 0.274 nan 8.270 nan 0.000 0.414 28 R N -0.750 119.753 120.500 0.004 0.000 2.285 28 R HA 0.099 4.439 4.340 -0.000 0.000 0.213 28 R C 1.695 178.020 176.300 0.043 0.000 1.068 28 R CA 1.015 57.129 56.100 0.024 0.000 1.004 28 R CB -0.313 30.010 30.300 0.038 0.000 0.873 28 R HN 0.231 nan 8.270 nan 0.000 0.467 29 A N 0.921 123.754 122.820 0.022 0.000 2.218 29 A HA 0.159 4.479 4.320 -0.000 0.000 0.209 29 A C 1.667 179.286 177.584 0.058 0.000 1.168 29 A CA 0.300 52.355 52.037 0.030 0.000 0.804 29 A CB 0.395 19.396 19.000 0.002 0.000 0.834 29 A HN 0.184 nan 8.150 nan 0.000 0.482 30 V N -0.733 119.204 119.914 0.039 0.000 3.604 30 V HA 0.072 4.192 4.120 -0.000 0.000 0.277 30 V C 0.620 176.721 176.094 0.011 0.000 1.399 30 V CA 0.065 62.385 62.300 0.033 0.000 1.034 30 V CB -0.257 31.571 31.823 0.008 0.000 0.824 30 V HN 0.484 nan 8.190 nan 0.000 0.439 31 E N 2.288 122.465 120.200 -0.039 0.000 2.760 31 E HA -0.124 4.226 4.350 -0.000 0.000 0.268 31 E C 0.023 176.450 176.600 -0.289 0.000 0.935 31 E CA 0.712 56.977 56.400 -0.225 0.000 0.960 31 E CB 0.234 29.726 29.700 -0.347 0.000 0.931 31 E HN 0.329 nan 8.360 nan 0.000 0.483 32 E N 3.572 123.555 120.200 -0.362 0.000 2.133 32 E HA 0.247 4.597 4.350 -0.000 0.000 0.274 32 E C -0.752 175.606 176.600 -0.403 0.000 0.930 32 E CA -0.392 55.902 56.400 -0.177 0.000 0.770 32 E CB 0.601 30.268 29.700 -0.053 0.000 1.104 32 E HN 0.336 nan 8.360 nan 0.000 0.403 33 F N 1.232 121.220 119.950 0.063 0.000 2.492 33 F HA 0.310 4.837 4.527 -0.000 0.000 0.327 33 F C 0.916 176.740 175.800 0.039 0.000 1.079 33 F CA -0.781 57.157 58.000 -0.105 0.000 0.967 33 F CB 1.467 40.181 39.000 -0.477 0.000 1.169 33 F HN 0.134 nan 8.300 nan 0.000 0.472 34 D N 0.653 121.165 120.400 0.185 0.000 2.272 34 D HA 0.178 4.818 4.640 -0.000 0.000 0.247 34 D C -0.995 175.369 176.300 0.107 0.000 0.990 34 D CA -0.486 53.593 54.000 0.132 0.000 0.931 34 D CB 1.382 42.226 40.800 0.073 0.000 1.195 34 D HN 0.388 nan 8.370 nan 0.000 0.477 35 D N -0.385 120.070 120.400 0.092 0.000 2.472 35 D HA 0.300 4.940 4.640 -0.000 0.000 0.237 35 D C 1.534 177.852 176.300 0.030 0.000 1.141 35 D CA 0.948 54.985 54.000 0.061 0.000 0.875 35 D CB 0.520 41.350 40.800 0.051 0.000 1.192 35 D HN 0.671 nan 8.370 nan 0.000 0.450 36 G N 1.502 110.308 108.800 0.009 0.000 2.234 36 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 36 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 36 G C 0.288 175.177 174.900 -0.020 0.000 0.987 36 G CA 0.023 45.119 45.100 -0.007 0.000 0.625 36 G HN 0.557 nan 8.290 nan 0.000 0.532 37 E N 1.250 121.441 120.200 -0.015 0.000 2.344 37 E HA 0.253 4.603 4.350 -0.000 0.000 0.270 37 E C 0.149 176.694 176.600 -0.092 0.000 1.021 37 E CA -0.203 56.180 56.400 -0.029 0.000 0.887 37 E CB 0.464 30.179 29.700 0.026 0.000 0.997 37 E HN 0.073 nan 8.360 nan 0.000 0.429 38 K N 2.615 122.954 120.400 -0.102 0.000 2.312 38 K HA 0.193 4.513 4.320 -0.000 0.000 0.287 38 K C -0.259 176.193 176.600 -0.246 0.000 1.062 38 K CA -0.246 55.951 56.287 -0.151 0.000 0.934 38 K CB 0.862 33.290 32.500 -0.120 0.000 1.027 38 K HN 0.327 nan 8.250 nan 0.000 0.478 39 V N 0.094 119.827 119.914 -0.301 0.000 2.735 39 V HA 0.441 4.561 4.120 -0.000 0.000 0.310 39 V C -0.377 175.555 176.094 -0.270 0.000 1.061 39 V CA -1.098 60.963 62.300 -0.399 0.000 0.913 39 V CB 1.457 32.916 31.823 -0.606 0.000 1.005 39 V HN 0.738 nan 8.190 nan 0.000 0.428 40 H N 3.155 122.142 119.070 -0.139 0.000 2.548 40 H HA 0.629 5.185 4.556 0.000 0.000 0.331 40 H C -0.970 174.311 175.328 -0.078 0.000 1.093 40 H CA -0.612 55.385 56.048 -0.085 0.000 1.367 40 H CB 1.701 31.448 29.762 -0.026 0.000 1.455 40 H HN 0.481 nan 8.280 nan 0.000 0.519 41 L N 3.587 124.842 121.223 0.054 0.000 2.272 41 L HA 0.317 4.657 4.340 -0.000 0.000 0.289 41 L C -0.298 176.730 176.870 0.262 0.000 1.032 41 L CA -0.217 54.633 54.840 0.017 0.000 0.810 41 L CB 0.889 42.690 42.059 -0.430 0.000 1.205 41 L HN 0.523 nan 8.230 nan 0.000 0.422 42 K N 3.979 124.647 120.400 0.446 0.000 2.619 42 K HA 0.484 4.804 4.320 -0.000 0.000 0.251 42 K C -1.179 175.638 176.600 0.361 0.000 0.987 42 K CA -0.282 56.234 56.287 0.383 0.000 0.844 42 K CB 0.886 33.513 32.500 0.210 0.000 1.237 42 K HN 0.432 nan 8.250 nan 0.000 0.447 43 I N 2.962 123.635 120.570 0.172 0.000 2.618 43 I HA 0.035 4.205 4.170 -0.000 0.000 0.284 43 I C 0.230 176.467 176.117 0.199 0.000 1.146 43 I CA 0.123 61.427 61.300 0.006 0.000 1.425 43 I CB 0.591 38.364 38.000 -0.378 0.000 1.383 43 I HN 0.622 nan 8.210 nan 0.000 0.562 44 D N 9.232 129.888 120.400 0.427 0.000 2.347 44 D HA 0.179 4.819 4.640 -0.000 0.000 0.235 44 D C -1.690 174.686 176.300 0.126 0.000 1.149 44 D CA -2.076 52.022 54.000 0.163 0.000 0.850 44 D CB 1.714 42.523 40.800 0.015 0.000 1.061 44 D HN 0.192 nan 8.370 nan 0.000 0.487 45 P HA -0.130 nan 4.420 nan 0.000 0.217 45 P C 1.063 178.381 177.300 0.030 0.000 1.151 45 P CA 1.055 64.171 63.100 0.028 0.000 0.849 45 P CB 0.344 32.053 31.700 0.015 0.000 0.787 46 S N -1.524 114.195 115.700 0.031 0.000 2.489 46 S HA 0.010 4.480 4.470 -0.000 0.000 0.228 46 S C 0.850 175.467 174.600 0.028 0.000 0.995 46 S CA 0.439 58.652 58.200 0.021 0.000 0.934 46 S CB -0.306 62.901 63.200 0.012 0.000 0.771 46 S HN -0.058 nan 8.310 nan 0.000 0.522 47 V N 3.527 123.473 119.914 0.054 0.000 2.333 47 V HA 0.210 4.330 4.120 -0.000 0.000 0.274 47 V C -1.755 174.416 176.094 0.130 0.000 1.028 47 V CA -1.604 60.737 62.300 0.069 0.000 0.851 47 V CB 1.138 32.955 31.823 -0.011 0.000 1.000 47 V HN 0.112 nan 8.190 nan 0.000 0.456 48 P HA -0.041 nan 4.420 nan 0.000 0.215 48 P C 0.368 177.699 177.300 0.052 0.000 1.157 48 P CA 1.039 64.165 63.100 0.044 0.000 0.863 48 P CB 0.258 31.973 31.700 0.025 0.000 0.787 49 N N -1.166 117.588 118.700 0.089 0.000 2.482 49 N HA 0.349 5.089 4.740 -0.000 0.000 0.279 49 N C 0.988 176.607 175.510 0.183 0.000 1.182 49 N CA 0.448 53.553 53.050 0.092 0.000 0.969 49 N CB 0.466 38.994 38.487 0.068 0.000 1.201 49 N HN 0.109 nan 8.380 nan 0.000 0.523 50 G N 0.545 109.415 108.800 0.118 0.000 2.176 50 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.252 50 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.252 50 G C 0.095 175.032 174.900 0.063 0.000 1.024 50 G CA 0.057 45.253 45.100 0.160 0.000 0.755 50 G HN 0.536 nan 8.290 nan 0.000 0.507 51 R N -1.022 119.374 120.500 -0.173 0.000 2.546 51 R HA 0.729 5.069 4.340 -0.000 0.000 0.266 51 R C 0.679 176.870 176.300 -0.181 0.000 1.086 51 R CA -0.110 55.687 56.100 -0.504 0.000 1.160 51 R CB 0.447 30.402 30.300 -0.574 0.000 1.138 51 R HN 0.402 nan 8.270 nan 0.000 0.567 52 F N -2.498 117.406 119.950 -0.076 0.000 2.631 52 F HA 0.370 4.897 4.527 -0.000 0.000 0.350 52 F C 0.252 176.113 175.800 0.103 0.000 1.080 52 F CA -1.378 56.674 58.000 0.087 0.000 1.026 52 F CB 0.219 39.320 39.000 0.169 0.000 1.347 52 F HN 0.263 nan 8.300 nan 0.000 0.501 53 H N 2.144 121.473 119.070 0.432 0.000 2.899 53 H HA 0.190 4.746 4.556 -0.000 0.000 0.303 53 H C -1.945 173.439 175.328 0.094 0.000 1.042 53 H CA -1.785 54.328 56.048 0.109 0.000 1.479 53 H CB 1.422 31.136 29.762 -0.079 0.000 1.493 53 H HN 0.276 nan 8.280 nan 0.000 0.534 54 P HA -0.197 nan 4.420 nan 0.000 0.220 54 P C 1.471 178.851 177.300 0.134 0.000 1.142 54 P CA 1.326 64.437 63.100 0.018 0.000 0.801 54 P CB -0.026 31.599 31.700 -0.126 0.000 0.764 55 R N -1.218 119.373 120.500 0.152 0.000 2.189 55 R HA -0.052 4.288 4.340 -0.000 0.000 0.223 55 R C 0.992 177.218 176.300 -0.122 0.000 1.092 55 R CA 0.990 57.024 56.100 -0.111 0.000 0.989 55 R CB -0.365 29.670 30.300 -0.440 0.000 0.876 55 R HN 0.132 nan 8.270 nan 0.000 0.457 56 F N 0.509 120.604 119.950 0.242 0.000 2.732 56 F HA 0.210 4.737 4.527 0.000 0.000 0.303 56 F C 0.140 175.991 175.800 0.085 0.000 1.110 56 F CA -0.887 57.164 58.000 0.085 0.000 1.355 56 F CB -0.305 38.655 39.000 -0.067 0.000 1.081 56 F HN -0.178 nan 8.300 nan 0.000 0.565 57 D N 0.052 120.709 120.400 0.429 0.000 2.458 57 D HA 0.366 5.006 4.640 -0.000 0.000 0.243 57 D C 1.355 177.761 176.300 0.176 0.000 1.146 57 D CA 1.615 55.838 54.000 0.372 0.000 0.877 57 D CB 0.809 41.770 40.800 0.269 0.000 1.176 57 D HN 0.396 nan 8.370 nan 0.000 0.461 58 G N 2.376 111.250 108.800 0.124 0.000 2.234 58 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.235 58 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.235 58 G C 0.508 175.415 174.900 0.013 0.000 0.997 58 G CA -0.241 44.887 45.100 0.046 0.000 0.623 58 G HN 0.511 nan 8.290 nan 0.000 0.514 59 Q N 0.585 120.390 119.800 0.008 0.000 2.524 59 Q HA 0.455 4.795 4.340 -0.000 0.000 0.246 59 Q C -0.239 175.751 176.000 -0.017 0.000 1.063 59 Q CA 1.030 56.817 55.803 -0.028 0.000 0.945 59 Q CB 0.601 29.283 28.738 -0.093 0.000 1.292 59 Q HN 0.283 nan 8.270 nan 0.000 0.518 60 T N 1.198 115.748 114.554 -0.007 0.000 3.068 60 T HA 0.418 4.768 4.350 -0.000 0.000 0.364 60 T C 0.089 174.754 174.700 -0.058 0.000 1.161 60 T CA -0.494 61.632 62.100 0.044 0.000 1.155 60 T CB 0.856 69.819 68.868 0.157 0.000 1.060 60 T HN 0.639 nan 8.240 nan 0.000 0.513 61 G N 1.288 110.013 108.800 -0.126 0.000 2.510 61 G HA2 0.584 4.544 3.960 -0.000 0.000 0.280 61 G HA3 0.584 4.544 3.960 -0.000 0.000 0.280 61 G C -0.616 174.198 174.900 -0.143 0.000 1.386 61 G CA -0.475 44.536 45.100 -0.149 0.000 1.047 61 G HN 0.479 nan 8.290 nan 0.000 0.527 62 T N 0.256 114.731 114.554 -0.131 0.000 2.864 62 T HA 0.358 4.708 4.350 -0.000 0.000 0.299 62 T C -0.053 174.586 174.700 -0.102 0.000 1.011 62 T CA -0.282 61.752 62.100 -0.109 0.000 0.975 62 T CB 1.493 70.316 68.868 -0.075 0.000 0.962 62 T HN 0.336 nan 8.240 nan 0.000 0.448 63 V N 4.197 124.040 119.914 -0.118 0.000 2.557 63 V HA 0.066 4.186 4.120 -0.000 0.000 0.301 63 V C 0.784 176.876 176.094 -0.003 0.000 1.026 63 V CA 0.587 62.846 62.300 -0.069 0.000 1.137 63 V CB 0.244 32.016 31.823 -0.085 0.000 0.917 63 V HN 0.812 nan 8.190 nan 0.000 0.484 64 E N 3.837 124.051 120.200 0.024 0.000 3.858 64 E HA 0.442 4.792 4.350 -0.000 0.000 0.208 64 E C 0.411 177.040 176.600 0.049 0.000 1.041 64 E CA 0.512 56.927 56.400 0.026 0.000 1.368 64 E CB 1.031 30.730 29.700 -0.001 0.000 1.176 64 E HN 1.008 nan 8.360 nan 0.000 0.448 65 G N 1.769 110.625 108.800 0.093 0.000 2.479 65 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.686 65 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.686 65 G C -0.902 174.061 174.900 0.104 0.000 1.295 65 G CA -0.612 44.539 45.100 0.085 0.000 0.922 65 G HN 0.173 nan 8.290 nan 0.000 0.582 66 K N -1.064 119.353 120.400 0.029 0.000 2.435 66 K HA 0.792 5.112 4.320 -0.000 0.000 0.251 66 K C -0.649 175.917 176.600 -0.056 0.000 0.954 66 K CA -1.020 55.233 56.287 -0.057 0.000 0.820 66 K CB 2.468 34.800 32.500 -0.280 0.000 1.292 66 K HN 0.659 nan 8.250 nan 0.000 0.436 67 Q N 1.586 121.351 119.800 -0.058 0.000 2.413 67 Q HA 0.386 4.726 4.340 -0.000 0.000 0.258 67 Q C 0.062 176.032 176.000 -0.050 0.000 1.037 67 Q CA 0.340 56.123 55.803 -0.034 0.000 0.764 67 Q CB 1.070 29.805 28.738 -0.005 0.000 1.217 67 Q HN 0.993 nan 8.270 nan 0.000 0.490 68 G N 3.580 112.348 108.800 -0.052 0.000 2.527 68 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.268 68 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.268 68 G C 0.198 175.042 174.900 -0.094 0.000 1.175 68 G CA 0.248 45.317 45.100 -0.051 0.000 0.962 68 G HN 0.687 nan 8.290 nan 0.000 0.560 69 D N 1.389 121.739 120.400 -0.083 0.000 2.271 69 D HA 0.373 5.013 4.640 -0.000 0.000 0.206 69 D C 1.791 177.974 176.300 -0.196 0.000 0.967 69 D CA 1.150 55.077 54.000 -0.121 0.000 0.867 69 D CB -0.339 40.431 40.800 -0.049 0.000 0.960 69 D HN 0.863 nan 8.370 nan 0.000 0.509 70 A N 0.110 122.871 122.820 -0.098 0.000 2.386 70 A HA 0.283 4.603 4.320 -0.000 0.000 0.246 70 A C -0.525 176.974 177.584 -0.143 0.000 1.089 70 A CA -0.009 52.010 52.037 -0.029 0.000 0.790 70 A CB 0.071 19.107 19.000 0.060 0.000 1.042 70 A HN 0.014 nan 8.150 nan 0.000 0.497 71 Y N -0.133 120.212 120.300 0.074 0.000 2.453 71 Y HA 0.422 4.972 4.550 -0.000 0.000 0.326 71 Y C 0.599 176.510 175.900 0.018 0.000 1.186 71 Y CA -0.229 57.899 58.100 0.046 0.000 1.200 71 Y CB 1.587 40.067 38.460 0.034 0.000 1.247 71 Y HN 0.494 nan 8.280 nan 0.000 0.482 72 K N 2.118 122.620 120.400 0.170 0.000 2.334 72 K HA 0.480 4.800 4.320 -0.000 0.000 0.265 72 K C -1.497 175.128 176.600 0.042 0.000 1.039 72 K CA -0.449 55.882 56.287 0.074 0.000 0.920 72 K CB 1.241 33.766 32.500 0.042 0.000 1.160 72 K HN 0.318 nan 8.250 nan 0.000 0.451 73 V N 3.097 123.002 119.914 -0.015 0.000 2.435 73 V HA 0.161 4.281 4.120 -0.000 0.000 0.290 73 V C -0.173 175.847 176.094 -0.123 0.000 1.030 73 V CA -0.893 61.355 62.300 -0.087 0.000 0.881 73 V CB 1.606 33.339 31.823 -0.149 0.000 0.983 73 V HN 0.622 nan 8.190 nan 0.000 0.445 74 D N 4.584 124.915 120.400 -0.114 0.000 2.210 74 D HA 0.655 5.295 4.640 -0.000 0.000 0.249 74 D C -0.074 176.133 176.300 -0.154 0.000 1.078 74 D CA 0.156 54.082 54.000 -0.123 0.000 0.875 74 D CB 1.918 42.667 40.800 -0.084 0.000 1.175 74 D HN 0.579 nan 8.370 nan 0.000 0.440 75 I N -2.557 117.903 120.570 -0.184 0.000 3.354 75 I HA 0.649 4.819 4.170 -0.000 0.000 0.316 75 I C -1.218 174.809 176.117 -0.151 0.000 1.182 75 I CA -1.123 60.064 61.300 -0.189 0.000 0.942 75 I CB 2.164 39.990 38.000 -0.291 0.000 1.299 75 I HN -0.026 nan 8.210 nan 0.000 0.473 76 V N 1.949 121.795 119.914 -0.114 0.000 2.398 76 V HA 0.304 4.424 4.120 -0.000 0.000 0.282 76 V C -1.056 175.013 176.094 -0.043 0.000 1.014 76 V CA -0.217 62.039 62.300 -0.073 0.000 0.838 76 V CB 0.971 32.766 31.823 -0.048 0.000 1.018 76 V HN 0.738 nan 8.190 nan 0.000 0.432 77 D N 3.755 124.138 120.400 -0.028 0.000 2.338 77 D HA 0.456 5.096 4.640 -0.000 0.000 0.255 77 D C 1.170 177.489 176.300 0.032 0.000 1.237 77 D CA 1.877 55.905 54.000 0.047 0.000 0.883 77 D CB 1.341 42.216 40.800 0.126 0.000 1.087 77 D HN 0.768 nan 8.370 nan 0.000 0.485 78 G N 4.092 112.909 108.800 0.029 0.000 2.815 78 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.326 78 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.326 78 G C 0.908 175.811 174.900 0.005 0.000 1.191 78 G CA 0.585 45.695 45.100 0.017 0.000 0.965 78 G HN 0.890 nan 8.290 nan 0.000 0.564 79 G N 0.201 109.003 108.800 0.003 0.000 3.274 79 G HA2 0.491 4.451 3.960 -0.000 0.000 0.250 79 G HA3 0.491 4.451 3.960 -0.000 0.000 0.250 79 G C 0.376 175.273 174.900 -0.006 0.000 1.024 79 G CA 1.104 46.202 45.100 -0.003 0.000 0.840 79 G HN 0.708 nan 8.290 nan 0.000 0.522 80 K N 1.657 122.055 120.400 -0.004 0.000 2.213 80 K HA 0.355 4.675 4.320 -0.000 0.000 0.270 80 K C -0.413 176.172 176.600 -0.025 0.000 1.002 80 K CA -0.437 55.845 56.287 -0.009 0.000 0.868 80 K CB 0.988 33.489 32.500 0.002 0.000 1.093 80 K HN 0.130 nan 8.250 nan 0.000 0.454 81 E N 3.794 123.974 120.200 -0.034 0.000 2.313 81 E HA 0.152 4.502 4.350 -0.000 0.000 0.276 81 E C -0.809 175.749 176.600 -0.069 0.000 1.031 81 E CA -0.112 56.255 56.400 -0.055 0.000 0.857 81 E CB 1.277 30.949 29.700 -0.046 0.000 1.040 81 E HN 0.365 nan 8.360 nan 0.000 0.408 82 K N 1.357 121.686 120.400 -0.117 0.000 2.477 82 K HA 0.416 4.736 4.320 -0.000 0.000 0.255 82 K C -0.979 175.520 176.600 -0.169 0.000 0.952 82 K CA -0.776 55.426 56.287 -0.142 0.000 0.826 82 K CB 2.343 34.718 32.500 -0.208 0.000 1.331 82 K HN 0.293 nan 8.250 nan 0.000 0.437 83 T N 2.000 116.476 114.554 -0.129 0.000 2.779 83 T HA 0.486 4.836 4.350 -0.000 0.000 0.280 83 T C -0.251 174.381 174.700 -0.114 0.000 0.987 83 T CA -0.543 61.492 62.100 -0.109 0.000 0.966 83 T CB 0.391 69.226 68.868 -0.055 0.000 0.933 83 T HN 0.313 nan 8.240 nan 0.000 0.442 84 I N 4.159 124.648 120.570 -0.135 0.000 2.362 84 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 84 I C -0.281 175.837 176.117 0.001 0.000 0.994 84 I CA -1.020 60.223 61.300 -0.096 0.000 1.158 84 I CB 1.420 39.280 38.000 -0.233 0.000 1.315 84 I HN 0.363 nan 8.210 nan 0.000 0.451 85 I N 7.333 127.941 120.570 0.064 0.000 2.379 85 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 85 I C -0.053 176.160 176.117 0.159 0.000 1.063 85 I CA -0.080 61.278 61.300 0.097 0.000 1.351 85 I CB 0.951 39.003 38.000 0.086 0.000 1.410 85 I HN 0.250 nan 8.210 nan 0.000 0.505 86 V N 6.771 126.801 119.914 0.193 0.000 2.851 86 V HA 0.491 4.611 4.120 -0.000 0.000 0.307 86 V C 0.075 176.362 176.094 0.322 0.000 1.129 86 V CA -0.421 62.047 62.300 0.279 0.000 0.932 86 V CB 2.516 34.536 31.823 0.328 0.000 1.024 86 V HN 0.918 nan 8.190 nan 0.000 0.426 87 T N 3.730 118.493 114.554 0.348 0.000 2.868 87 T HA 0.573 4.923 4.350 -0.000 0.000 0.292 87 T C 1.439 176.362 174.700 0.370 0.000 1.028 87 T CA 0.204 62.508 62.100 0.341 0.000 1.059 87 T CB 1.560 70.583 68.868 0.258 0.000 0.991 87 T HN 1.534 nan 8.240 nan 0.000 0.531 88 A N 1.823 124.894 122.820 0.418 0.000 1.948 88 A HA 0.041 4.361 4.320 -0.000 0.000 0.220 88 A C 2.673 180.384 177.584 0.212 0.000 1.177 88 A CA 2.069 54.352 52.037 0.410 0.000 0.636 88 A CB -1.616 17.679 19.000 0.492 0.000 0.815 88 A HN 1.371 nan 8.150 nan 0.000 0.449 89 A N -0.966 121.888 122.820 0.056 0.000 1.997 89 A HA -0.229 4.091 4.320 -0.000 0.000 0.221 89 A C 1.585 178.987 177.584 -0.302 0.000 1.172 89 A CA 1.677 53.601 52.037 -0.189 0.000 0.645 89 A CB -0.803 17.961 19.000 -0.393 0.000 0.813 89 A HN 0.736 nan 8.150 nan 0.000 0.454 90 H N -1.726 117.438 119.070 0.155 0.000 2.503 90 H HA 0.530 5.086 4.556 -0.000 0.000 0.296 90 H C -0.752 174.691 175.328 0.192 0.000 1.097 90 H CA -0.095 56.060 56.048 0.179 0.000 1.055 90 H CB -0.209 29.677 29.762 0.205 0.000 1.580 90 H HN 0.303 nan 8.280 nan 0.000 0.546 91 L N 1.184 122.508 121.223 0.169 0.000 2.388 91 L HA 0.543 4.883 4.340 -0.000 0.000 0.264 91 L C -0.254 176.665 176.870 0.081 0.000 0.998 91 L CA -0.944 53.906 54.840 0.016 0.000 0.817 91 L CB 2.438 44.316 42.059 -0.302 0.000 1.338 91 L HN -0.056 nan 8.230 nan 0.000 0.414 92 R N 1.884 122.401 120.500 0.029 0.000 2.621 92 R HA 0.488 4.828 4.340 -0.000 0.000 0.284 92 R C -0.844 175.453 176.300 -0.005 0.000 0.998 92 R CA -0.932 55.240 56.100 0.119 0.000 0.895 92 R CB 2.497 32.900 30.300 0.171 0.000 1.195 92 R HN 0.586 nan 8.270 nan 0.000 0.450 93 R N 1.286 121.853 120.500 0.111 0.000 2.590 93 R HA 0.036 4.376 4.340 -0.000 0.000 0.274 93 R C 0.310 176.492 176.300 -0.198 0.000 1.061 93 R CA 0.051 56.154 56.100 0.004 0.000 1.081 93 R CB 0.738 31.100 30.300 0.105 0.000 0.984 93 R HN 0.451 nan 8.270 nan 0.000 0.448 94 Q N 2.645 122.243 119.800 -0.336 0.000 2.286 94 Q HA 0.061 4.401 4.340 -0.000 0.000 0.257 94 Q C -0.797 175.147 176.000 -0.094 0.000 0.941 94 Q CA 0.043 55.616 55.803 -0.383 0.000 0.912 94 Q CB 0.722 29.235 28.738 -0.374 0.000 1.192 94 Q HN 0.550 nan 8.270 nan 0.000 0.410 95 E N 0.000 120.206 120.200 0.010 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.419 56.400 0.032 0.000 0.976 95 E CB 0.000 29.708 29.700 0.013 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440