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 1bnf_1_B DATA FIRST_RESID 4 DATA SEQUENCE INTFDGVADY LQTYHKLPDN YITKSEAQAL GWVASKGNLA DVAPGKSIGG DATA SEQUENCE DIFSNREGKL PGKSGRcWRE ADINYTSGFR NSDRILYScD WLIYKTTDHY DATA SEQUENCE QTFTKIR 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.097 176.117 -0.033 0.000 1.063 4 I CA 0.000 61.268 61.300 -0.053 0.000 1.566 4 I CB 0.000 37.967 38.000 -0.056 0.000 1.214 5 N N 2.714 121.395 118.700 -0.031 0.000 2.381 5 N HA 0.083 4.823 4.740 -0.000 0.000 0.257 5 N C -0.458 175.009 175.510 -0.071 0.000 1.409 5 N CA -0.274 52.767 53.050 -0.016 0.000 0.836 5 N CB 0.617 39.056 38.487 -0.081 0.000 1.384 5 N HN 0.565 nan 8.380 nan 0.000 0.490 6 T N -3.274 111.245 114.554 -0.058 0.000 2.943 6 T HA 0.479 4.829 4.350 -0.000 0.000 0.284 6 T C 0.970 175.622 174.700 -0.080 0.000 1.015 6 T CA -0.580 61.464 62.100 -0.093 0.000 1.042 6 T CB 0.684 69.551 68.868 -0.002 0.000 1.055 6 T HN -0.129 nan 8.240 nan 0.000 0.500 7 F N 0.833 120.814 119.950 0.050 0.000 2.091 7 F HA -0.095 4.431 4.527 -0.000 0.000 0.299 7 F C 2.391 178.222 175.800 0.051 0.000 1.103 7 F CA 1.740 59.772 58.000 0.053 0.000 1.228 7 F CB -0.508 38.517 39.000 0.042 0.000 0.984 7 F HN 0.623 nan 8.300 nan 0.000 0.477 8 D N -0.491 120.045 120.400 0.226 0.000 2.103 8 D HA -0.088 4.552 4.640 -0.000 0.000 0.199 8 D C 2.525 178.888 176.300 0.105 0.000 0.978 8 D CA 1.484 55.567 54.000 0.139 0.000 0.829 8 D CB -0.877 39.986 40.800 0.104 0.000 0.981 8 D HN 0.350 nan 8.370 nan 0.000 0.464 9 G N 1.083 109.937 108.800 0.090 0.000 2.421 9 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 9 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 9 G C 1.896 176.865 174.900 0.115 0.000 1.171 9 G CA 0.791 45.946 45.100 0.092 0.000 0.775 9 G HN 0.206 nan 8.290 nan 0.000 0.543 10 V N 1.612 121.576 119.914 0.084 0.000 2.358 10 V HA -0.107 4.012 4.120 -0.000 0.000 0.246 10 V C 3.331 179.473 176.094 0.080 0.000 1.047 10 V CA 1.918 64.256 62.300 0.063 0.000 1.035 10 V CB -0.963 30.864 31.823 0.006 0.000 0.658 10 V HN 0.480 nan 8.190 nan 0.000 0.452 11 A N 0.129 123.010 122.820 0.102 0.000 1.883 11 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 11 A C 2.017 179.631 177.584 0.050 0.000 1.186 11 A CA 2.287 54.385 52.037 0.102 0.000 0.624 11 A CB -0.690 18.389 19.000 0.133 0.000 0.822 11 A HN 0.536 nan 8.150 nan 0.000 0.444 12 D N -2.007 118.423 120.400 0.050 0.000 2.117 12 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 12 D C 1.709 177.978 176.300 -0.052 0.000 0.982 12 D CA 1.369 55.362 54.000 -0.011 0.000 0.828 12 D CB -0.457 40.350 40.800 0.012 0.000 0.967 12 D HN 0.564 nan 8.370 nan 0.000 0.464 13 Y N 1.435 121.696 120.300 -0.064 0.000 2.097 13 Y HA -0.171 4.379 4.550 -0.000 0.000 0.282 13 Y C 2.273 178.081 175.900 -0.154 0.000 1.152 13 Y CA 1.330 59.420 58.100 -0.017 0.000 1.136 13 Y CB -0.463 38.021 38.460 0.040 0.000 0.975 13 Y HN -0.086 nan 8.280 nan 0.000 0.498 14 L N -0.211 121.024 121.223 0.019 0.000 2.012 14 L HA -0.313 4.027 4.340 -0.000 0.000 0.210 14 L C 2.519 179.023 176.870 -0.610 0.000 1.073 14 L CA 1.860 56.571 54.840 -0.215 0.000 0.748 14 L CB -0.610 41.361 42.059 -0.146 0.000 0.891 14 L HN 0.343 nan 8.230 nan 0.000 0.431 15 Q N -1.128 118.402 119.800 -0.451 0.000 2.167 15 Q HA -0.141 4.198 4.340 -0.000 0.000 0.202 15 Q C 2.089 177.609 176.000 -0.800 0.000 0.970 15 Q CA 1.875 57.337 55.803 -0.568 0.000 0.855 15 Q CB -0.071 28.526 28.738 -0.235 0.000 0.911 15 Q HN 0.542 nan 8.270 nan 0.000 0.438 16 T N -0.369 113.698 114.554 -0.810 0.000 2.852 16 T HA -0.064 4.285 4.350 -0.000 0.000 0.256 16 T C 1.090 174.945 174.700 -1.408 0.000 1.038 16 T CA 1.000 62.481 62.100 -1.032 0.000 1.141 16 T CB -0.174 67.971 68.868 -1.206 0.000 0.869 16 T HN 0.276 nan 8.240 nan 0.000 0.439 17 Y N 0.229 119.990 120.300 -0.899 0.000 2.478 17 Y HA 0.248 4.798 4.550 -0.000 0.000 0.261 17 Y C 0.666 176.155 175.900 -0.686 0.000 1.127 17 Y CA -0.598 57.058 58.100 -0.740 0.000 1.288 17 Y CB -0.547 37.536 38.460 -0.629 0.000 1.084 17 Y HN 0.418 nan 8.280 nan 0.000 0.530 18 H N -0.679 118.158 119.070 -0.389 0.000 2.899 18 H HA -0.169 4.387 4.556 -0.000 0.000 0.282 18 H C -0.626 174.747 175.328 0.074 0.000 1.198 18 H CA 0.441 56.255 56.048 -0.389 0.000 1.140 18 H CB -2.016 27.649 29.762 -0.162 0.000 1.317 18 H HN 0.282 nan 8.280 nan 0.000 0.375 19 K N -0.814 119.667 120.400 0.136 0.000 2.579 19 K HA 0.620 4.940 4.320 -0.000 0.000 0.284 19 K C -1.005 175.700 176.600 0.176 0.000 0.990 19 K CA -0.934 55.476 56.287 0.205 0.000 0.880 19 K CB 1.284 33.911 32.500 0.211 0.000 1.488 19 K HN 0.055 nan 8.250 nan 0.000 0.425 20 L N 1.986 123.241 121.223 0.053 0.000 2.436 20 L HA 0.458 4.798 4.340 -0.000 0.000 0.265 20 L C -1.846 174.939 176.870 -0.141 0.000 1.168 20 L CA -1.797 52.974 54.840 -0.116 0.000 0.815 20 L CB 0.543 42.471 42.059 -0.219 0.000 1.109 20 L HN 0.580 nan 8.230 nan 0.000 0.462 21 P HA -0.024 nan 4.420 nan 0.000 0.270 21 P C -0.312 176.913 177.300 -0.124 0.000 1.227 21 P CA -0.184 62.520 63.100 -0.660 0.000 0.788 21 P CB 0.464 31.747 31.700 -0.696 0.000 0.926 22 D N 0.233 120.559 120.400 -0.123 0.000 2.378 22 D HA -0.101 4.539 4.640 -0.000 0.000 0.222 22 D C 1.143 177.402 176.300 -0.068 0.000 0.980 22 D CA 0.721 54.692 54.000 -0.048 0.000 0.907 22 D CB -0.353 40.422 40.800 -0.042 0.000 0.899 22 D HN 0.501 nan 8.370 nan 0.000 0.527 23 N N -0.031 118.587 118.700 -0.137 0.000 2.449 23 N HA -0.143 4.597 4.740 -0.000 0.000 0.191 23 N C -0.174 175.101 175.510 -0.392 0.000 1.161 23 N CA -0.003 52.892 53.050 -0.258 0.000 0.863 23 N CB -0.150 38.143 38.487 -0.324 0.000 0.980 23 N HN 0.133 nan 8.380 nan 0.000 0.458 24 Y N 1.317 121.564 120.300 -0.089 0.000 2.361 24 Y HA 0.544 5.094 4.550 -0.000 0.000 0.332 24 Y C 0.633 176.497 175.900 -0.058 0.000 1.101 24 Y CA -1.029 57.026 58.100 -0.075 0.000 1.137 24 Y CB 1.402 39.829 38.460 -0.055 0.000 1.207 24 Y HN -0.030 nan 8.280 nan 0.000 0.463 25 I N -0.872 119.748 120.570 0.083 0.000 2.802 25 I HA 0.661 4.831 4.170 -0.000 0.000 0.298 25 I C -0.248 175.887 176.117 0.031 0.000 1.176 25 I CA -1.135 60.184 61.300 0.032 0.000 1.025 25 I CB 2.241 40.222 38.000 -0.032 0.000 1.243 25 I HN 0.548 nan 8.210 nan 0.000 0.424 26 T N 0.138 114.719 114.554 0.045 0.000 2.816 26 T HA 0.345 4.695 4.350 -0.000 0.000 0.282 26 T C 0.815 175.531 174.700 0.027 0.000 0.993 26 T CA -0.493 61.639 62.100 0.053 0.000 0.994 26 T CB 1.376 70.290 68.868 0.077 0.000 1.025 26 T HN 0.783 nan 8.240 nan 0.000 0.529 27 K N 0.343 120.782 120.400 0.065 0.000 2.063 27 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 27 K C 2.720 179.445 176.600 0.209 0.000 1.048 27 K CA 1.693 58.069 56.287 0.150 0.000 0.928 27 K CB -0.409 32.237 32.500 0.244 0.000 0.713 27 K HN 0.559 nan 8.250 nan 0.000 0.442 28 S N 1.213 116.999 115.700 0.143 0.000 2.355 28 S HA -0.140 4.330 4.470 -0.000 0.000 0.222 28 S C 1.733 176.399 174.600 0.111 0.000 1.031 28 S CA 1.282 59.557 58.200 0.125 0.000 0.993 28 S CB -0.162 63.091 63.200 0.088 0.000 0.859 28 S HN 0.359 nan 8.310 nan 0.000 0.453 29 E N 1.488 121.738 120.200 0.084 0.000 2.153 29 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 29 E C 2.301 178.947 176.600 0.076 0.000 0.988 29 E CA 0.941 57.380 56.400 0.065 0.000 0.811 29 E CB -0.256 29.470 29.700 0.044 0.000 0.746 29 E HN 0.513 nan 8.360 nan 0.000 0.466 30 A N 1.366 124.236 122.820 0.084 0.000 1.873 30 A HA -0.257 4.063 4.320 -0.000 0.000 0.215 30 A C 2.096 179.855 177.584 0.290 0.000 1.186 30 A CA 1.402 53.504 52.037 0.109 0.000 0.616 30 A CB -0.491 18.439 19.000 -0.118 0.000 0.823 30 A HN 0.149 nan 8.150 nan 0.000 0.442 31 Q N -0.634 119.376 119.800 0.349 0.000 2.112 31 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 31 Q C 2.306 178.392 176.000 0.143 0.000 0.987 31 Q CA 1.654 57.608 55.803 0.251 0.000 0.858 31 Q CB -0.437 28.404 28.738 0.172 0.000 0.905 31 Q HN 0.695 nan 8.270 nan 0.000 0.420 32 A N 0.279 123.169 122.820 0.115 0.000 2.070 32 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 32 A C 1.743 179.370 177.584 0.072 0.000 1.159 32 A CA 0.960 53.043 52.037 0.077 0.000 0.656 32 A CB -0.281 18.756 19.000 0.063 0.000 0.800 32 A HN 0.312 nan 8.150 nan 0.000 0.453 33 L N -1.923 119.355 121.223 0.091 0.000 2.607 33 L HA 0.277 4.617 4.340 -0.000 0.000 0.228 33 L C 1.463 178.385 176.870 0.086 0.000 1.123 33 L CA 0.548 55.433 54.840 0.074 0.000 0.890 33 L CB 0.166 42.264 42.059 0.066 0.000 1.103 33 L HN 0.542 nan 8.230 nan 0.000 0.468 34 G N -1.072 107.792 108.800 0.106 0.000 2.154 34 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.186 34 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.186 34 G C -0.299 174.681 174.900 0.133 0.000 1.000 34 G CA -0.520 44.632 45.100 0.088 0.000 0.664 34 G HN 0.252 nan 8.290 nan 0.000 0.513 35 W N 1.686 122.980 121.300 -0.011 0.000 2.303 35 W HA 0.540 5.200 4.660 -0.000 0.000 0.318 35 W C -0.280 176.230 176.519 -0.015 0.000 1.362 35 W CA -0.661 56.672 57.345 -0.020 0.000 1.234 35 W CB 0.905 30.351 29.460 -0.023 0.000 1.248 35 W HN 0.268 nan 8.180 nan 0.000 0.546 36 V N 9.417 129.051 119.914 -0.466 0.000 2.304 36 V HA 0.294 4.414 4.120 -0.000 0.000 0.278 36 V C 1.100 176.726 176.094 -0.780 0.000 1.018 36 V CA -0.046 61.926 62.300 -0.547 0.000 0.814 36 V CB 0.336 32.016 31.823 -0.239 0.000 1.021 36 V HN 0.865 nan 8.190 nan 0.000 0.440 37 A N 3.658 125.802 122.820 -1.127 0.000 1.917 37 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 37 A C 2.253 179.746 177.584 -0.151 0.000 1.182 37 A CA 2.505 54.130 52.037 -0.688 0.000 0.633 37 A CB -0.321 18.335 19.000 -0.573 0.000 0.819 37 A HN 0.687 nan 8.150 nan 0.000 0.448 38 S N -0.910 114.715 115.700 -0.125 0.000 2.474 38 S HA -0.058 4.412 4.470 -0.000 0.000 0.235 38 S C 1.686 176.366 174.600 0.134 0.000 0.997 38 S CA 1.290 59.540 58.200 0.083 0.000 0.949 38 S CB -0.096 63.110 63.200 0.011 0.000 0.766 38 S HN 0.618 nan 8.310 nan 0.000 0.517 39 K N 0.009 120.355 120.400 -0.091 0.000 2.354 39 K HA 0.180 4.500 4.320 -0.000 0.000 0.194 39 K C 0.977 177.270 176.600 -0.512 0.000 1.038 39 K CA 0.355 56.548 56.287 -0.157 0.000 1.052 39 K CB 0.400 32.832 32.500 -0.113 0.000 0.861 39 K HN 0.329 nan 8.250 nan 0.000 0.535 40 G N 3.692 112.041 108.800 -0.751 0.000 2.323 40 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.292 40 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.292 40 G C 0.071 174.814 174.900 -0.263 0.000 1.040 40 G CA 0.712 45.283 45.100 -0.882 0.000 0.942 40 G HN 0.501 nan 8.290 nan 0.000 0.506 41 N N -0.552 118.135 118.700 -0.022 0.000 2.251 41 N HA 0.194 4.934 4.740 -0.000 0.000 0.217 41 N C 1.669 177.293 175.510 0.190 0.000 1.124 41 N CA 0.185 53.279 53.050 0.073 0.000 0.843 41 N CB 0.171 38.680 38.487 0.036 0.000 1.024 41 N HN 0.408 nan 8.380 nan 0.000 0.501 42 L N 1.309 122.694 121.223 0.271 0.000 1.990 42 L HA -0.026 4.314 4.340 -0.000 0.000 0.213 42 L C 2.269 179.196 176.870 0.095 0.000 1.072 42 L CA 2.126 57.024 54.840 0.096 0.000 0.755 42 L CB -1.026 40.862 42.059 -0.285 0.000 0.889 42 L HN 0.280 nan 8.230 nan 0.000 0.432 43 A N -1.405 121.509 122.820 0.157 0.000 2.070 43 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 43 A C 1.957 179.564 177.584 0.037 0.000 1.159 43 A CA 1.764 53.850 52.037 0.081 0.000 0.656 43 A CB -0.696 18.323 19.000 0.032 0.000 0.800 43 A HN 0.591 nan 8.150 nan 0.000 0.453 44 D N -0.487 119.941 120.400 0.047 0.000 2.137 44 D HA -0.087 4.553 4.640 -0.000 0.000 0.202 44 D C 2.278 178.598 176.300 0.033 0.000 0.970 44 D CA 1.871 55.889 54.000 0.031 0.000 0.837 44 D CB -0.171 40.647 40.800 0.030 0.000 0.981 44 D HN 0.445 nan 8.370 nan 0.000 0.475 45 V N -1.074 118.873 119.914 0.054 0.000 2.649 45 V HA 0.317 4.437 4.120 -0.000 0.000 0.248 45 V C 0.925 177.036 176.094 0.028 0.000 1.054 45 V CA 1.156 63.487 62.300 0.051 0.000 1.073 45 V CB -0.139 31.735 31.823 0.085 0.000 0.699 45 V HN 0.082 nan 8.190 nan 0.000 0.463 46 A N 1.806 124.636 122.820 0.016 0.000 3.082 46 A HA 0.711 5.030 4.320 -0.000 0.000 0.328 46 A C -2.820 174.753 177.584 -0.019 0.000 1.089 46 A CA -1.387 50.643 52.037 -0.011 0.000 0.802 46 A CB 0.032 19.012 19.000 -0.033 0.000 1.138 46 A HN 0.425 nan 8.150 nan 0.000 0.474 47 P HA 0.206 nan 4.420 nan 0.000 0.261 47 P C 1.157 178.432 177.300 -0.041 0.000 1.183 47 P CA 2.095 65.182 63.100 -0.023 0.000 0.761 47 P CB 0.679 32.366 31.700 -0.022 0.000 0.785 48 G N 1.550 110.321 108.800 -0.048 0.000 2.179 48 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.260 48 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.260 48 G C 0.160 174.997 174.900 -0.105 0.000 0.977 48 G CA -0.061 44.994 45.100 -0.076 0.000 0.641 48 G HN 0.523 nan 8.290 nan 0.000 0.533 49 K N 0.526 120.872 120.400 -0.090 0.000 2.095 49 K HA 0.781 5.101 4.320 -0.000 0.000 0.252 49 K C -0.094 176.409 176.600 -0.161 0.000 0.977 49 K CA -0.307 55.886 56.287 -0.158 0.000 0.900 49 K CB 1.659 34.072 32.500 -0.145 0.000 1.060 49 K HN 0.148 nan 8.250 nan 0.000 0.449 50 S N 0.976 116.479 115.700 -0.328 0.000 2.548 50 S HA 0.481 4.951 4.470 -0.000 0.000 0.286 50 S C -0.229 174.194 174.600 -0.294 0.000 1.098 50 S CA -0.828 57.152 58.200 -0.366 0.000 0.930 50 S CB 1.230 64.170 63.200 -0.434 0.000 1.070 50 S HN 0.303 nan 8.310 nan 0.000 0.480 51 I N 2.458 122.846 120.570 -0.303 0.000 2.588 51 I HA 0.546 4.716 4.170 -0.000 0.000 0.283 51 I C 0.920 177.143 176.117 0.177 0.000 1.119 51 I CA 0.553 61.755 61.300 -0.162 0.000 1.419 51 I CB -0.002 37.806 38.000 -0.320 0.000 1.394 51 I HN 0.833 nan 8.210 nan 0.000 0.562 52 G N 2.560 111.491 108.800 0.218 0.000 2.596 52 G HA2 0.505 4.465 3.960 -0.000 0.000 0.296 52 G HA3 0.505 4.465 3.960 -0.000 0.000 0.296 52 G C -0.063 174.913 174.900 0.126 0.000 1.513 52 G CA 0.125 45.333 45.100 0.179 0.000 0.851 52 G HN 0.969 nan 8.290 nan 0.000 0.548 53 G N 0.064 108.947 108.800 0.139 0.000 2.201 53 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.212 53 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.212 53 G C -0.051 174.932 174.900 0.139 0.000 0.994 53 G CA 0.328 45.536 45.100 0.180 0.000 0.644 53 G HN 0.806 nan 8.290 nan 0.000 0.508 54 D N 0.959 121.433 120.400 0.124 0.000 2.339 54 D HA 0.344 4.984 4.640 -0.000 0.000 0.245 54 D C 1.185 177.544 176.300 0.098 0.000 1.115 54 D CA -0.139 53.926 54.000 0.108 0.000 0.917 54 D CB 0.911 41.783 40.800 0.120 0.000 1.192 54 D HN 0.097 nan 8.370 nan 0.000 0.428 55 I N 1.500 122.117 120.570 0.078 0.000 2.648 55 I HA -0.021 4.148 4.170 -0.000 0.000 0.284 55 I C 0.210 176.401 176.117 0.123 0.000 1.153 55 I CA 0.141 61.484 61.300 0.072 0.000 1.426 55 I CB -0.172 37.847 38.000 0.031 0.000 1.381 55 I HN 0.213 nan 8.210 nan 0.000 0.571 56 F N 5.764 125.708 119.950 -0.010 0.000 2.426 56 F HA 0.207 4.734 4.527 -0.000 0.000 0.348 56 F C 1.337 177.115 175.800 -0.036 0.000 1.124 56 F CA -0.525 57.452 58.000 -0.037 0.000 1.008 56 F CB 1.544 40.524 39.000 -0.032 0.000 1.139 56 F HN 0.574 nan 8.300 nan 0.000 0.452 57 S N 3.566 118.863 115.700 -0.671 0.000 2.402 57 S HA -0.151 4.318 4.470 -0.000 0.000 0.229 57 S C 1.077 175.398 174.600 -0.466 0.000 1.021 57 S CA 1.190 59.110 58.200 -0.466 0.000 0.974 57 S CB -0.593 62.371 63.200 -0.394 0.000 0.800 57 S HN 0.919 nan 8.310 nan 0.000 0.484 58 N N 0.632 118.823 118.700 -0.849 0.000 2.754 58 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 58 N C 0.770 176.110 175.510 -0.284 0.000 1.093 58 N CA 1.440 54.229 53.050 -0.435 0.000 0.699 58 N CB -2.055 36.269 38.487 -0.272 0.000 1.016 58 N HN 0.693 nan 8.380 nan 0.000 0.552 59 R N 0.484 120.776 120.500 -0.347 0.000 2.094 59 R HA -0.073 4.267 4.340 -0.000 0.000 0.239 59 R C 1.875 178.094 176.300 -0.134 0.000 1.137 59 R CA 2.103 58.075 56.100 -0.213 0.000 0.943 59 R CB -1.294 nan 30.300 nan 0.000 0.850 59 R HN 0.779 nan 8.270 nan 0.000 0.433 60 E N -0.328 119.804 120.200 -0.113 0.000 2.512 60 E HA 0.172 4.522 4.350 -0.000 0.000 0.195 60 E C 0.980 177.554 176.600 -0.043 0.000 1.083 60 E CA 0.158 56.531 56.400 -0.044 0.000 0.873 60 E CB -0.075 29.633 29.700 0.014 0.000 0.897 60 E HN 0.751 nan 8.360 nan 0.000 0.514 61 G N 2.107 110.856 108.800 -0.086 0.000 2.361 61 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.294 61 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.294 61 G C 0.735 175.574 174.900 -0.103 0.000 1.004 61 G CA 0.967 46.011 45.100 -0.094 0.000 0.870 61 G HN 0.290 nan 8.290 nan 0.000 0.510 62 K N -1.333 118.997 120.400 -0.116 0.000 2.432 62 K HA 0.300 4.620 4.320 -0.000 0.000 0.196 62 K C 1.131 177.519 176.600 -0.353 0.000 1.038 62 K CA 0.399 56.626 56.287 -0.101 0.000 0.986 62 K CB 0.147 32.733 32.500 0.144 0.000 0.782 62 K HN 0.493 nan 8.250 nan 0.000 0.485 63 L N 0.882 121.758 121.223 -0.577 0.000 2.333 63 L HA 0.372 4.712 4.340 -0.000 0.000 0.269 63 L C -2.410 174.242 176.870 -0.364 0.000 1.010 63 L CA -2.835 51.500 54.840 -0.842 0.000 0.818 63 L CB 1.395 42.465 42.059 -1.648 0.000 1.306 63 L HN -0.278 nan 8.230 nan 0.000 0.430 64 P HA -0.051 nan 4.420 nan 0.000 0.258 64 P C 0.029 177.467 177.300 0.232 0.000 1.172 64 P CA 0.087 63.252 63.100 0.108 0.000 0.762 64 P CB 0.227 32.053 31.700 0.210 0.000 0.764 65 G N 4.037 112.909 108.800 0.119 0.000 2.265 65 G HA2 0.130 4.090 3.960 -0.000 0.000 0.240 65 G HA3 0.130 4.090 3.960 -0.000 0.000 0.240 65 G C -0.082 174.905 174.900 0.145 0.000 1.270 65 G CA -0.165 45.010 45.100 0.125 0.000 0.901 65 G HN 0.331 nan 8.290 nan 0.000 0.507 66 K N 0.965 121.459 120.400 0.157 0.000 2.430 66 K HA 0.417 4.737 4.320 -0.000 0.000 0.268 66 K C 0.208 176.797 176.600 -0.018 0.000 1.043 66 K CA -0.821 55.464 56.287 -0.003 0.000 0.899 66 K CB 1.492 33.858 32.500 -0.223 0.000 1.472 66 K HN 0.476 nan 8.250 nan 0.000 0.451 67 S N 0.204 115.856 115.700 -0.081 0.000 2.563 67 S HA -0.016 4.453 4.470 -0.000 0.000 0.269 67 S C 1.602 176.178 174.600 -0.040 0.000 1.364 67 S CA 0.445 58.606 58.200 -0.065 0.000 1.010 67 S CB 0.216 63.360 63.200 -0.094 0.000 0.877 67 S HN 0.793 nan 8.310 nan 0.000 0.549 68 G N 0.707 109.487 108.800 -0.033 0.000 2.476 68 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.218 68 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.218 68 G C 1.006 175.893 174.900 -0.021 0.000 1.164 68 G CA 1.087 46.173 45.100 -0.023 0.000 0.768 68 G HN 0.872 nan 8.290 nan 0.000 0.560 69 R N -0.882 119.595 120.500 -0.039 0.000 2.935 69 R HA 0.476 4.816 4.340 -0.000 0.000 0.354 69 R C 1.259 177.511 176.300 -0.080 0.000 1.206 69 R CA 0.452 56.530 56.100 -0.037 0.000 1.082 69 R CB -1.131 29.150 30.300 -0.031 0.000 1.431 69 R HN 0.390 nan 8.270 nan 0.000 0.582 70 c N -1.222 117.314 118.600 -0.105 0.000 2.674 70 c HA 0.412 4.981 4.570 -0.000 0.000 0.276 70 c C 0.023 173.878 174.090 -0.391 0.000 1.300 70 c CA -0.261 55.901 56.329 -0.277 0.000 1.732 70 c CB -0.555 41.729 42.510 -0.378 0.000 2.076 70 c HN 0.792 nan 8.230 nan 0.000 0.548 71 W N 1.834 123.049 121.300 -0.142 0.000 2.520 71 W HA 0.643 5.303 4.660 -0.000 0.000 0.323 71 W C 0.353 176.753 176.519 -0.197 0.000 1.062 71 W CA -0.545 56.704 57.345 -0.160 0.000 1.215 71 W CB 0.629 30.077 29.460 -0.020 0.000 1.340 71 W HN -0.011 nan 8.180 nan 0.000 0.516 72 R N 1.540 121.929 120.500 -0.185 0.000 2.837 72 R HA 0.485 4.825 4.340 -0.000 0.000 0.271 72 R C -0.794 175.304 176.300 -0.338 0.000 0.993 72 R CA -1.146 54.736 56.100 -0.363 0.000 0.931 72 R CB 2.634 32.551 30.300 -0.637 0.000 1.206 72 R HN 0.602 nan 8.270 nan 0.000 0.474 73 E N 0.346 120.527 120.200 -0.031 0.000 2.392 73 E HA 0.828 5.178 4.350 -0.000 0.000 0.269 73 E C -1.591 175.136 176.600 0.212 0.000 0.924 73 E CA -1.269 55.211 56.400 0.133 0.000 0.784 73 E CB 2.246 32.057 29.700 0.186 0.000 1.292 73 E HN 0.559 nan 8.360 nan 0.000 0.447 74 A N 1.459 124.396 122.820 0.194 0.000 2.574 74 A HA 0.474 4.794 4.320 -0.000 0.000 0.297 74 A C -1.641 176.013 177.584 0.117 0.000 1.062 74 A CA -0.959 51.122 52.037 0.073 0.000 0.686 74 A CB 1.442 20.277 19.000 -0.276 0.000 1.285 74 A HN 0.609 nan 8.150 nan 0.000 0.403 75 D N 1.287 121.800 120.400 0.188 0.000 2.389 75 D HA 0.472 5.112 4.640 -0.000 0.000 0.247 75 D C 0.005 176.385 176.300 0.134 0.000 1.128 75 D CA 0.510 54.588 54.000 0.130 0.000 0.884 75 D CB 0.691 41.527 40.800 0.060 0.000 1.194 75 D HN 0.318 nan 8.370 nan 0.000 0.441 76 I N 2.269 122.823 120.570 -0.027 0.000 2.603 76 I HA 0.195 4.365 4.170 -0.000 0.000 0.300 76 I C 0.402 176.425 176.117 -0.156 0.000 1.017 76 I CA -0.590 60.586 61.300 -0.207 0.000 1.098 76 I CB 1.589 39.158 38.000 -0.718 0.000 1.279 76 I HN 0.371 nan 8.210 nan 0.000 0.437 77 N N 2.591 121.199 118.700 -0.154 0.000 2.741 77 N HA -0.290 4.450 4.740 -0.000 0.000 0.250 77 N C -0.563 174.930 175.510 -0.029 0.000 1.115 77 N CA 0.753 53.745 53.050 -0.097 0.000 0.724 77 N CB -1.721 36.704 38.487 -0.103 0.000 1.090 77 N HN 0.646 nan 8.380 nan 0.000 0.558 78 Y N 1.095 121.334 120.300 -0.102 0.000 2.304 78 Y HA 0.444 4.994 4.550 -0.000 0.000 0.328 78 Y C 1.761 177.603 175.900 -0.097 0.000 1.123 78 Y CA 1.022 59.071 58.100 -0.085 0.000 1.218 78 Y CB 0.895 39.302 38.460 -0.088 0.000 1.207 78 Y HN 0.185 nan 8.280 nan 0.000 0.495 79 T N -0.616 113.368 114.554 -0.950 0.000 3.254 79 T HA 0.314 4.664 4.350 -0.000 0.000 0.267 79 T C -0.000 174.155 174.700 -0.908 0.000 0.946 79 T CA 0.430 62.130 62.100 -0.667 0.000 0.991 79 T CB -0.374 68.304 68.868 -0.317 0.000 1.205 79 T HN 0.738 nan 8.240 nan 0.000 0.494 80 S N -0.605 114.479 115.700 -1.026 0.000 2.587 80 S HA 0.688 5.158 4.470 -0.000 0.000 0.269 80 S C 0.193 174.658 174.600 -0.226 0.000 1.154 80 S CA 0.057 57.947 58.200 -0.518 0.000 0.824 80 S CB 1.178 64.248 63.200 -0.217 0.000 1.118 80 S HN 1.863 nan 8.310 nan 0.000 0.462 81 G N 0.538 109.363 108.800 0.042 0.000 2.587 81 G HA2 0.033 3.993 3.960 -0.000 0.000 0.212 81 G HA3 0.033 3.993 3.960 -0.000 0.000 0.212 81 G C -0.700 174.330 174.900 0.215 0.000 1.327 81 G CA -0.426 44.736 45.100 0.103 0.000 0.898 81 G HN 1.160 nan 8.290 nan 0.000 0.551 82 F N 1.680 121.787 119.950 0.261 0.000 2.496 82 F HA 0.471 4.998 4.527 -0.000 0.000 0.344 82 F C 1.880 177.871 175.800 0.318 0.000 1.155 82 F CA 0.158 58.319 58.000 0.267 0.000 1.302 82 F CB 0.475 39.586 39.000 0.185 0.000 1.159 82 F HN 0.462 nan 8.300 nan 0.000 0.595 83 R N 1.779 122.542 120.500 0.439 0.000 2.698 83 R HA 0.023 4.363 4.340 -0.000 0.000 0.266 83 R C 0.159 176.644 176.300 0.309 0.000 1.026 83 R CA -0.309 55.966 56.100 0.291 0.000 1.102 83 R CB 0.092 30.521 30.300 0.215 0.000 0.978 83 R HN 0.700 nan 8.270 nan 0.000 0.436 84 N N -0.414 118.417 118.700 0.218 0.000 2.531 84 N HA 0.017 4.757 4.740 -0.000 0.000 0.301 84 N C 0.256 175.690 175.510 -0.126 0.000 1.310 84 N CA -0.434 52.678 53.050 0.103 0.000 0.949 84 N CB 0.216 38.759 38.487 0.093 0.000 1.111 84 N HN 0.443 nan 8.380 nan 0.000 0.565 85 S N -3.112 112.409 115.700 -0.298 0.000 2.556 85 S HA 0.180 4.650 4.470 -0.000 0.000 0.216 85 S C -0.698 173.628 174.600 -0.457 0.000 0.970 85 S CA -0.523 57.221 58.200 -0.761 0.000 0.912 85 S CB -0.495 62.370 63.200 -0.559 0.000 0.790 85 S HN 0.474 nan 8.310 nan 0.000 0.504 86 D N 2.779 123.050 120.400 -0.214 0.000 2.249 86 D HA 0.509 5.149 4.640 -0.000 0.000 0.246 86 D C 0.143 176.404 176.300 -0.066 0.000 1.114 86 D CA -0.102 53.864 54.000 -0.056 0.000 0.854 86 D CB 0.795 41.606 40.800 0.018 0.000 1.132 86 D HN 0.133 nan 8.370 nan 0.000 0.461 87 R N 1.549 122.062 120.500 0.022 0.000 2.740 87 R HA 0.551 4.891 4.340 -0.000 0.000 0.273 87 R C -0.730 175.734 176.300 0.274 0.000 0.998 87 R CA -0.839 55.297 56.100 0.059 0.000 0.900 87 R CB 2.074 32.331 30.300 -0.072 0.000 1.223 87 R HN 0.437 nan 8.270 nan 0.000 0.466 88 I N 2.098 122.823 120.570 0.259 0.000 2.412 88 I HA 0.346 4.516 4.170 -0.000 0.000 0.296 88 I C -0.960 175.364 176.117 0.345 0.000 0.987 88 I CA -0.936 60.582 61.300 0.364 0.000 1.180 88 I CB 1.064 39.258 38.000 0.324 0.000 1.340 88 I HN 0.209 nan 8.210 nan 0.000 0.455 89 L N 8.570 130.015 121.223 0.370 0.000 2.325 89 L HA 0.456 4.796 4.340 -0.000 0.000 0.281 89 L C -1.163 176.060 176.870 0.587 0.000 1.004 89 L CA -0.634 54.388 54.840 0.303 0.000 0.823 89 L CB 1.156 43.212 42.059 -0.005 0.000 1.236 89 L HN 0.557 nan 8.230 nan 0.000 0.415 90 Y N 0.698 121.268 120.300 0.450 0.000 2.457 90 Y HA 0.719 5.268 4.550 -0.000 0.000 0.343 90 Y C -0.003 175.914 175.900 0.029 0.000 0.994 90 Y CA -1.280 57.015 58.100 0.326 0.000 1.031 90 Y CB 1.308 39.949 38.460 0.302 0.000 1.246 90 Y HN 0.546 nan 8.280 nan 0.000 0.449 91 S N 0.625 116.088 115.700 -0.395 0.000 2.745 91 S HA 0.296 4.766 4.470 -0.000 0.000 0.292 91 S C 1.095 175.164 174.600 -0.885 0.000 1.133 91 S CA -0.225 57.374 58.200 -1.003 0.000 0.998 91 S CB 0.909 63.105 63.200 -1.673 0.000 1.087 91 S HN 1.361 nan 8.310 nan 0.000 0.551 92 c N -0.575 117.519 118.600 -0.843 0.000 2.432 92 c HA 0.075 4.645 4.570 -0.000 0.000 0.282 92 c C 1.385 174.869 174.090 -1.010 0.000 1.388 92 c CA 0.697 56.529 56.329 -0.829 0.000 1.777 92 c CB -1.767 40.449 42.510 -0.489 0.000 1.882 92 c HN 0.926 nan 8.230 nan 0.000 0.520 93 D N -2.215 117.727 120.400 -0.764 0.000 2.388 93 D HA 0.077 4.717 4.640 -0.000 0.000 0.221 93 D C 0.248 176.386 176.300 -0.269 0.000 1.133 93 D CA -0.867 52.857 54.000 -0.459 0.000 0.831 93 D CB -1.236 39.425 40.800 -0.232 0.000 0.962 93 D HN 0.763 nan 8.370 nan 0.000 0.502 94 W N 0.043 121.336 121.300 -0.012 0.000 4.706 94 W HA -0.229 4.431 4.660 -0.000 0.000 0.366 94 W C -0.489 176.074 176.519 0.073 0.000 1.382 94 W CA -0.461 56.919 57.345 0.059 0.000 0.832 94 W CB -2.219 27.288 29.460 0.079 0.000 2.504 94 W HN 0.081 nan 8.180 nan 0.000 1.403 95 L N 1.776 123.079 121.223 0.132 0.000 2.371 95 L HA 0.447 4.787 4.340 -0.000 0.000 0.272 95 L C 0.934 178.035 176.870 0.385 0.000 1.124 95 L CA -0.692 54.293 54.840 0.243 0.000 0.816 95 L CB 0.414 42.654 42.059 0.301 0.000 1.129 95 L HN -0.091 nan 8.230 nan 0.000 0.448 96 I N 2.612 123.390 120.570 0.348 0.000 2.465 96 I HA 0.361 4.531 4.170 -0.000 0.000 0.291 96 I C -0.781 175.531 176.117 0.324 0.000 1.014 96 I CA -0.533 61.011 61.300 0.407 0.000 1.093 96 I CB 1.630 39.806 38.000 0.293 0.000 1.267 96 I HN 0.403 nan 8.210 nan 0.000 0.431 97 Y N 4.283 124.749 120.300 0.277 0.000 2.598 97 Y HA 0.522 5.072 4.550 -0.000 0.000 0.340 97 Y C 0.206 176.222 175.900 0.193 0.000 1.038 97 Y CA -0.924 57.283 58.100 0.179 0.000 1.100 97 Y CB 2.034 40.546 38.460 0.087 0.000 1.281 97 Y HN 0.452 nan 8.280 nan 0.000 0.488 98 K N -0.299 120.251 120.400 0.251 0.000 2.328 98 K HA 0.812 5.132 4.320 -0.000 0.000 0.246 98 K C -1.351 175.314 176.600 0.108 0.000 0.955 98 K CA -0.804 55.538 56.287 0.092 0.000 0.817 98 K CB 2.402 34.587 32.500 -0.526 0.000 1.208 98 K HN 0.594 nan 8.250 nan 0.000 0.432 99 T N 0.112 114.692 114.554 0.043 0.000 2.952 99 T HA 0.293 4.643 4.350 -0.000 0.000 0.305 99 T C -0.195 174.438 174.700 -0.112 0.000 1.064 99 T CA -0.392 61.602 62.100 -0.177 0.000 1.008 99 T CB 1.438 70.001 68.868 -0.509 0.000 1.078 99 T HN 0.792 nan 8.240 nan 0.000 0.459 100 T N -0.088 114.377 114.554 -0.148 0.000 3.145 100 T HA 0.267 4.617 4.350 -0.000 0.000 0.281 100 T C 0.073 174.683 174.700 -0.150 0.000 1.003 100 T CA -0.054 61.995 62.100 -0.086 0.000 0.901 100 T CB -0.055 68.798 68.868 -0.024 0.000 1.112 100 T HN 0.618 nan 8.240 nan 0.000 0.535 101 D N -0.120 120.155 120.400 -0.207 0.000 2.895 101 D HA 0.136 4.775 4.640 -0.000 0.000 0.350 101 D C -0.190 176.053 176.300 -0.095 0.000 1.389 101 D CA -0.733 53.184 54.000 -0.139 0.000 0.812 101 D CB -1.352 39.390 40.800 -0.096 0.000 1.164 101 D HN 0.455 nan 8.370 nan 0.000 0.455 102 H N -0.012 118.912 119.070 -0.243 0.000 2.748 102 H HA -0.247 4.308 4.556 -0.000 0.000 0.322 102 H C -0.421 174.814 175.328 -0.155 0.000 1.208 102 H CA 0.861 56.742 56.048 -0.277 0.000 1.151 102 H CB -2.079 27.670 29.762 -0.021 0.000 1.505 102 H HN 0.301 nan 8.280 nan 0.000 0.429 103 Y N -3.848 116.352 120.300 -0.167 0.000 4.604 103 Y HA -0.419 4.130 4.550 -0.000 0.000 0.230 103 Y C 1.703 177.393 175.900 -0.349 0.000 1.066 103 Y CA 1.172 59.061 58.100 -0.351 0.000 1.990 103 Y CB -2.111 36.439 38.460 0.150 0.000 1.619 103 Y HN 0.595 nan 8.280 nan 0.000 0.649 104 Q N 0.346 120.039 119.800 -0.178 0.000 2.033 104 Q HA -0.006 4.334 4.340 -0.000 0.000 0.196 104 Q C 1.212 177.104 176.000 -0.179 0.000 0.970 104 Q CA 1.659 57.409 55.803 -0.088 0.000 0.828 104 Q CB 0.191 28.906 28.738 -0.038 0.000 0.895 104 Q HN 0.624 nan 8.270 nan 0.000 0.440 105 T N -2.138 112.209 114.554 -0.346 0.000 2.916 105 T HA 0.646 4.996 4.350 -0.000 0.000 0.292 105 T C -0.844 173.566 174.700 -0.483 0.000 1.055 105 T CA -0.826 61.129 62.100 -0.242 0.000 1.009 105 T CB 1.343 70.160 68.868 -0.085 0.000 1.118 105 T HN -0.021 nan 8.240 nan 0.000 0.497 106 F N -0.110 119.858 119.950 0.030 0.000 2.588 106 F HA 0.695 5.221 4.527 -0.000 0.000 0.314 106 F C 0.288 176.168 175.800 0.132 0.000 1.069 106 F CA -0.776 57.269 58.000 0.075 0.000 0.931 106 F CB 2.915 41.947 39.000 0.053 0.000 1.260 106 F HN 0.638 nan 8.300 nan 0.000 0.465 107 T N 1.261 116.004 114.554 0.315 0.000 2.881 107 T HA 0.255 4.605 4.350 -0.000 0.000 0.290 107 T C -0.816 173.824 174.700 -0.100 0.000 1.000 107 T CA -0.963 61.199 62.100 0.103 0.000 0.978 107 T CB 1.642 70.489 68.868 -0.035 0.000 0.997 107 T HN 0.482 nan 8.240 nan 0.000 0.443 108 K N 3.244 123.375 120.400 -0.448 0.000 2.379 108 K HA 0.272 4.592 4.320 -0.000 0.000 0.284 108 K C 0.788 177.161 176.600 -0.379 0.000 1.044 108 K CA -0.109 55.624 56.287 -0.922 0.000 0.974 108 K CB 0.177 32.231 32.500 -0.743 0.000 0.962 108 K HN 0.722 nan 8.250 nan 0.000 0.474 109 I N 0.322 120.736 120.570 -0.260 0.000 4.403 109 I HA 0.296 4.466 4.170 -0.000 0.000 0.331 109 I C 0.159 176.249 176.117 -0.044 0.000 1.327 109 I CA -0.654 60.581 61.300 -0.107 0.000 1.175 109 I CB 0.403 38.370 38.000 -0.056 0.000 1.165 109 I HN 0.308 nan 8.210 nan 0.000 0.413 110 R N 0.000 120.480 120.500 -0.033 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.115 56.100 0.025 0.000 0.921 110 R CB 0.000 30.347 30.300 0.079 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535