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 2dpf_1_B DATA FIRST_RESID 1 DATA SEQUENCE DNVLLSGQTL HADHSLQAGA YTLTIQNKcN LVKYQNGRQI WASNTDRRGS DATA SEQUENCE GcRLTLLSDG NLVIYDHNNN DVWGSACWGD NGKYALVLQK DGRFVIYGPV DATA SEQUENCE LWSLGPNGCR R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.334 176.300 0.057 0.000 2.045 1 D CA 0.000 54.028 54.000 0.046 0.000 0.868 1 D CB 0.000 40.823 40.800 0.039 0.000 0.688 2 N N -0.845 117.892 118.700 0.061 0.000 2.159 2 N HA 0.098 4.857 4.740 0.032 0.000 0.217 2 N C -0.373 175.186 175.510 0.081 0.000 1.223 2 N CA 0.079 53.173 53.050 0.074 0.000 0.896 2 N CB 1.470 40.003 38.487 0.076 0.000 1.064 2 N HN 0.119 nan 8.380 nan 0.000 0.518 3 V N 1.475 121.433 119.914 0.073 0.000 2.735 3 V HA 0.498 4.637 4.120 0.032 0.000 0.310 3 V C -1.162 174.978 176.094 0.076 0.000 1.061 3 V CA -0.941 61.409 62.300 0.083 0.000 0.913 3 V CB 2.374 34.241 31.823 0.074 0.000 1.005 3 V HN 0.105 nan 8.190 nan 0.000 0.428 4 L N 5.312 126.591 121.223 0.092 0.000 2.372 4 L HA 0.612 4.971 4.340 0.032 0.000 0.273 4 L C -0.694 176.237 176.870 0.101 0.000 0.989 4 L CA 0.160 55.050 54.840 0.082 0.000 0.841 4 L CB 1.215 43.322 42.059 0.080 0.000 1.225 4 L HN 0.532 nan 8.230 nan 0.000 0.414 5 L N 2.517 123.792 121.223 0.088 0.000 2.421 5 L HA 0.478 4.837 4.340 0.032 0.000 0.263 5 L C 0.821 177.755 176.870 0.108 0.000 1.122 5 L CA -0.719 54.182 54.840 0.101 0.000 0.804 5 L CB 1.314 43.419 42.059 0.076 0.000 1.150 5 L HN 0.577 nan 8.230 nan 0.000 0.457 6 S N 0.653 116.435 115.700 0.137 0.000 2.558 6 S HA 0.211 4.700 4.470 0.032 0.000 0.291 6 S C 1.003 175.660 174.600 0.096 0.000 1.306 6 S CA 0.681 58.964 58.200 0.137 0.000 1.056 6 S CB 0.675 63.989 63.200 0.190 0.000 0.836 6 S HN 1.032 nan 8.310 nan 0.000 0.504 7 G N 2.061 110.911 108.800 0.083 0.000 2.225 7 G HA2 -0.221 3.758 3.960 0.032 0.000 0.254 7 G HA3 -0.221 3.758 3.960 0.032 0.000 0.254 7 G C -0.054 174.877 174.900 0.053 0.000 0.988 7 G CA 0.085 45.223 45.100 0.063 0.000 0.625 7 G HN 0.650 nan 8.290 nan 0.000 0.527 8 Q N 0.155 119.988 119.800 0.054 0.000 2.205 8 Q HA 0.666 5.025 4.340 0.032 0.000 0.249 8 Q C -0.615 175.392 176.000 0.012 0.000 0.948 8 Q CA -0.081 55.743 55.803 0.035 0.000 0.895 8 Q CB 1.610 30.370 28.738 0.038 0.000 1.249 8 Q HN 0.200 nan 8.270 nan 0.000 0.458 9 T N 1.353 115.878 114.554 -0.048 0.000 2.886 9 T HA 0.399 4.768 4.350 0.032 0.000 0.292 9 T C -1.411 173.127 174.700 -0.270 0.000 1.012 9 T CA -0.628 61.375 62.100 -0.163 0.000 0.982 9 T CB 1.123 69.821 68.868 -0.283 0.000 1.018 9 T HN 0.299 nan 8.240 nan 0.000 0.451 10 L N 4.563 125.671 121.223 -0.193 0.000 2.272 10 L HA 0.437 4.797 4.340 0.032 0.000 0.289 10 L C -0.096 176.688 176.870 -0.143 0.000 1.032 10 L CA -0.218 54.559 54.840 -0.105 0.000 0.810 10 L CB 0.225 42.286 42.059 0.003 0.000 1.205 10 L HN 0.648 nan 8.230 nan 0.000 0.422 11 H N 3.202 122.358 119.070 0.143 0.000 2.509 11 H HA 0.426 4.992 4.556 0.016 0.000 0.359 11 H C 0.123 175.587 175.328 0.226 0.000 1.253 11 H CA -0.124 56.040 56.048 0.194 0.000 1.373 11 H CB 1.179 31.063 29.762 0.203 0.000 1.555 11 H HN 0.815 nan 8.280 nan 0.000 0.586 12 A N 1.197 124.188 122.820 0.285 0.000 2.598 12 A HA -0.073 4.266 4.320 0.032 0.000 0.239 12 A C 0.353 177.948 177.584 0.019 0.000 1.032 12 A CA 0.478 52.594 52.037 0.132 0.000 0.760 12 A CB -0.404 18.653 19.000 0.095 0.000 0.946 12 A HN 0.859 nan 8.150 nan 0.000 0.512 13 D N -0.631 119.753 120.400 -0.028 0.000 2.946 13 D HA -0.126 4.533 4.640 0.032 0.000 0.202 13 D C 0.078 176.255 176.300 -0.206 0.000 1.068 13 D CA 2.018 55.942 54.000 -0.127 0.000 1.011 13 D CB -1.462 39.225 40.800 -0.188 0.000 1.105 13 D HN 0.824 nan 8.370 nan 0.000 0.425 14 H N -0.490 118.612 119.070 0.053 0.000 2.502 14 H HA 0.698 5.259 4.556 0.009 0.000 0.338 14 H C 0.709 176.060 175.328 0.039 0.000 1.155 14 H CA 0.209 56.286 56.048 0.049 0.000 1.237 14 H CB 1.730 31.536 29.762 0.074 0.000 1.534 14 H HN 0.090 nan 8.280 nan 0.000 0.523 15 S N 1.241 117.044 115.700 0.173 0.000 2.671 15 S HA 0.547 5.036 4.470 0.032 0.000 0.277 15 S C -0.595 174.058 174.600 0.088 0.000 1.165 15 S CA -1.039 57.224 58.200 0.105 0.000 0.822 15 S CB 1.631 64.883 63.200 0.087 0.000 1.150 15 S HN 0.349 nan 8.310 nan 0.000 0.479 16 L N 1.088 122.350 121.223 0.066 0.000 2.360 16 L HA 0.661 5.020 4.340 0.032 0.000 0.271 16 L C -0.094 176.823 176.870 0.080 0.000 1.057 16 L CA -0.456 54.422 54.840 0.064 0.000 0.803 16 L CB 1.504 43.592 42.059 0.048 0.000 1.207 16 L HN 0.743 nan 8.230 nan 0.000 0.445 17 Q N 1.685 121.535 119.800 0.083 0.000 2.315 17 Q HA 0.757 5.116 4.340 0.032 0.000 0.273 17 Q C -1.874 174.188 176.000 0.104 0.000 1.053 17 Q CA -0.694 55.166 55.803 0.096 0.000 0.817 17 Q CB 2.620 31.401 28.738 0.072 0.000 1.326 17 Q HN 0.742 nan 8.270 nan 0.000 0.423 18 A N 2.699 125.603 122.820 0.140 0.000 2.497 18 A HA 0.699 5.039 4.320 0.032 0.000 0.280 18 A C 0.262 177.955 177.584 0.182 0.000 1.065 18 A CA 0.270 52.395 52.037 0.146 0.000 0.781 18 A CB 0.827 19.918 19.000 0.152 0.000 1.289 18 A HN 1.258 nan 8.150 nan 0.000 0.415 19 G N 1.740 110.611 108.800 0.118 0.000 2.622 19 G HA2 0.054 4.033 3.960 0.032 0.000 0.307 19 G HA3 0.054 4.033 3.960 0.032 0.000 0.307 19 G C 1.303 176.222 174.900 0.031 0.000 1.226 19 G CA 1.186 46.340 45.100 0.091 0.000 0.997 19 G HN 2.313 nan 8.290 nan 0.000 0.551 20 A N -0.688 122.091 122.820 -0.068 0.000 2.251 20 A HA 0.595 4.934 4.320 0.032 0.000 0.209 20 A C 0.438 177.796 177.584 -0.376 0.000 1.187 20 A CA 0.761 52.648 52.037 -0.250 0.000 0.823 20 A CB -0.093 18.685 19.000 -0.370 0.000 0.846 20 A HN 0.636 nan 8.150 nan 0.000 0.486 21 Y N -0.657 119.686 120.300 0.072 0.000 2.387 21 Y HA 0.559 5.125 4.550 0.027 0.000 0.336 21 Y C 0.407 176.365 175.900 0.096 0.000 1.067 21 Y CA -0.433 57.723 58.100 0.094 0.000 1.114 21 Y CB 1.792 40.307 38.460 0.091 0.000 1.208 21 Y HN -0.036 nan 8.280 nan 0.000 0.458 22 T N 4.032 118.763 114.554 0.295 0.000 2.886 22 T HA 0.501 4.870 4.350 0.032 0.000 0.292 22 T C -1.710 173.146 174.700 0.261 0.000 1.012 22 T CA -0.582 61.654 62.100 0.227 0.000 0.982 22 T CB 1.406 70.372 68.868 0.164 0.000 1.018 22 T HN 0.367 nan 8.240 nan 0.000 0.451 23 L N 3.271 124.584 121.223 0.149 0.000 2.377 23 L HA 0.604 4.963 4.340 0.032 0.000 0.270 23 L C -0.659 176.252 176.870 0.068 0.000 0.991 23 L CA 0.046 54.919 54.840 0.056 0.000 0.851 23 L CB 1.355 43.339 42.059 -0.126 0.000 1.218 23 L HN 0.662 nan 8.230 nan 0.000 0.420 24 T N 5.462 120.091 114.554 0.125 0.000 2.797 24 T HA 0.483 4.852 4.350 0.032 0.000 0.279 24 T C -0.526 174.202 174.700 0.046 0.000 0.991 24 T CA -0.217 61.947 62.100 0.107 0.000 0.979 24 T CB 1.462 70.436 68.868 0.177 0.000 0.943 24 T HN 0.427 nan 8.240 nan 0.000 0.444 25 I N 3.849 124.439 120.570 0.033 0.000 2.297 25 I HA 0.256 4.445 4.170 0.032 0.000 0.291 25 I C 0.145 176.274 176.117 0.021 0.000 1.033 25 I CA -0.389 60.917 61.300 0.009 0.000 1.253 25 I CB 0.329 38.344 38.000 0.026 0.000 1.396 25 I HN 0.567 nan 8.210 nan 0.000 0.476 26 Q N 4.505 124.306 119.800 0.002 0.000 2.354 26 Q HA 0.129 4.488 4.340 0.032 0.000 0.244 26 Q C 0.914 176.919 176.000 0.008 0.000 0.969 26 Q CA -0.091 55.714 55.803 0.004 0.000 0.885 26 Q CB 0.681 29.417 28.738 -0.003 0.000 1.241 26 Q HN 0.715 nan 8.270 nan 0.000 0.461 27 N N 1.600 120.303 118.700 0.005 0.000 2.192 27 N HA -0.203 4.556 4.740 0.032 0.000 0.188 27 N C 0.431 175.948 175.510 0.013 0.000 1.013 27 N CA 1.585 54.642 53.050 0.012 0.000 0.863 27 N CB 0.209 38.692 38.487 -0.007 0.000 0.990 27 N HN 0.356 nan 8.380 nan 0.000 0.430 28 K N -0.624 119.776 120.400 -0.000 0.000 2.551 28 K HA 0.195 4.534 4.320 0.032 0.000 0.204 28 K C -0.067 176.532 176.600 -0.002 0.000 1.033 28 K CA 0.259 56.546 56.287 -0.001 0.000 1.187 28 K CB -0.106 32.387 32.500 -0.012 0.000 0.900 28 K HN 0.313 nan 8.250 nan 0.000 0.499 29 c N -0.384 118.217 118.600 0.003 0.000 4.933 29 c HA -0.159 4.430 4.570 0.032 0.000 0.249 29 c C 0.334 174.379 174.090 -0.075 0.000 1.406 29 c CA -0.149 56.176 56.329 -0.008 0.000 1.505 29 c CB -2.553 39.971 42.510 0.023 0.000 1.870 29 c HN 0.648 nan 8.230 nan 0.000 0.651 30 N N 0.956 119.595 118.700 -0.102 0.000 2.444 30 N HA 0.546 5.305 4.740 0.032 0.000 0.271 30 N C -0.699 174.687 175.510 -0.207 0.000 1.069 30 N CA -0.245 52.691 53.050 -0.190 0.000 0.965 30 N CB 0.670 39.054 38.487 -0.172 0.000 1.092 30 N HN 0.434 nan 8.380 nan 0.000 0.476 31 L N 5.079 126.103 121.223 -0.332 0.000 2.260 31 L HA 0.448 4.807 4.340 0.032 0.000 0.289 31 L C -1.137 175.586 176.870 -0.245 0.000 1.057 31 L CA -0.357 54.326 54.840 -0.262 0.000 0.811 31 L CB 0.668 42.512 42.059 -0.358 0.000 1.184 31 L HN 0.269 nan 8.230 nan 0.000 0.429 32 V N 5.327 125.161 119.914 -0.134 0.000 2.555 32 V HA 0.487 4.627 4.120 0.032 0.000 0.302 32 V C -0.121 175.888 176.094 -0.141 0.000 1.038 32 V CA -0.919 61.257 62.300 -0.208 0.000 0.887 32 V CB 1.638 33.284 31.823 -0.296 0.000 0.991 32 V HN 0.702 nan 8.190 nan 0.000 0.434 33 K N 3.322 123.662 120.400 -0.099 0.000 2.182 33 K HA 0.617 4.956 4.320 0.032 0.000 0.262 33 K C -1.883 174.615 176.600 -0.170 0.000 0.957 33 K CA -0.484 55.819 56.287 0.027 0.000 0.842 33 K CB 1.315 33.961 32.500 0.242 0.000 1.099 33 K HN 0.625 nan 8.250 nan 0.000 0.438 34 Y N 1.015 121.417 120.300 0.170 0.000 2.499 34 Y HA 0.249 4.825 4.550 0.044 0.000 0.347 34 Y C -0.316 175.665 175.900 0.136 0.000 0.987 34 Y CA -0.813 57.364 58.100 0.128 0.000 1.044 34 Y CB 2.188 40.684 38.460 0.060 0.000 1.245 34 Y HN 0.486 nan 8.280 nan 0.000 0.461 35 Q N 2.986 122.909 119.800 0.205 0.000 2.363 35 Q HA 0.330 4.689 4.340 0.032 0.000 0.265 35 Q C -0.855 175.113 176.000 -0.053 0.000 1.032 35 Q CA -0.379 55.386 55.803 -0.062 0.000 0.746 35 Q CB 0.396 29.120 28.738 -0.023 0.000 1.237 35 Q HN 0.859 nan 8.270 nan 0.000 0.475 36 N N 3.115 121.752 118.700 -0.105 0.000 2.758 36 N HA -0.212 4.547 4.740 0.032 0.000 0.248 36 N C 0.445 175.949 175.510 -0.010 0.000 1.076 36 N CA 1.311 54.323 53.050 -0.064 0.000 0.696 36 N CB -1.275 37.171 38.487 -0.068 0.000 0.979 36 N HN 1.092 nan 8.380 nan 0.000 0.550 37 G N -0.710 108.099 108.800 0.014 0.000 2.184 37 G HA2 -0.361 3.618 3.960 0.032 0.000 0.264 37 G HA3 -0.361 3.618 3.960 0.032 0.000 0.264 37 G C 0.068 175.043 174.900 0.126 0.000 0.975 37 G CA 0.709 45.798 45.100 -0.018 0.000 0.642 37 G HN 0.555 nan 8.290 nan 0.000 0.536 38 R N 0.424 121.051 120.500 0.213 0.000 2.387 38 R HA 0.417 4.776 4.340 0.032 0.000 0.314 38 R C 0.325 176.782 176.300 0.261 0.000 0.958 38 R CA -0.692 55.546 56.100 0.230 0.000 0.846 38 R CB 1.320 31.686 30.300 0.109 0.000 1.147 38 R HN 0.420 nan 8.270 nan 0.000 0.447 39 Q N 3.925 123.839 119.800 0.191 0.000 2.263 39 Q HA 0.008 4.367 4.340 0.032 0.000 0.289 39 Q C 0.569 176.543 176.000 -0.043 0.000 1.061 39 Q CA 0.461 56.167 55.803 -0.161 0.000 0.927 39 Q CB 0.516 29.111 28.738 -0.239 0.000 1.154 39 Q HN 0.829 nan 8.270 nan 0.000 0.378 40 I N 0.978 121.543 120.570 -0.008 0.000 4.403 40 I HA 0.512 4.701 4.170 0.032 0.000 0.331 40 I C -0.399 175.823 176.117 0.175 0.000 1.327 40 I CA -0.640 60.718 61.300 0.096 0.000 1.175 40 I CB 0.405 38.504 38.000 0.166 0.000 1.165 40 I HN 0.570 nan 8.210 nan 0.000 0.413 41 W N 1.727 122.970 121.300 -0.095 0.000 3.248 41 W HA 0.720 5.394 4.660 0.023 0.000 0.311 41 W C -2.003 174.425 176.519 -0.152 0.000 1.258 41 W CA -0.388 56.913 57.345 -0.073 0.000 1.191 41 W CB 1.765 31.231 29.460 0.010 0.000 1.389 41 W HN 0.060 nan 8.180 nan 0.000 0.561 42 A N 1.564 123.570 122.820 -1.356 0.000 2.589 42 A HA 0.479 4.818 4.320 0.032 0.000 0.296 42 A C 0.263 176.686 177.584 -1.935 0.000 1.062 42 A CA 0.011 51.254 52.037 -1.324 0.000 0.686 42 A CB 1.069 19.665 19.000 -0.674 0.000 1.282 42 A HN 1.127 nan 8.150 nan 0.000 0.404 43 S N 1.147 115.953 115.700 -1.489 0.000 2.474 43 S HA -0.048 4.441 4.470 0.032 0.000 0.235 43 S C 0.760 174.978 174.600 -0.636 0.000 0.997 43 S CA 1.191 58.700 58.200 -1.151 0.000 0.949 43 S CB -0.423 61.877 63.200 -1.500 0.000 0.766 43 S HN 1.879 nan 8.310 nan 0.000 0.517 44 N N 0.914 119.285 118.700 -0.548 0.000 2.780 44 N HA -0.137 4.622 4.740 0.032 0.000 0.247 44 N C 0.020 175.414 175.510 -0.194 0.000 1.076 44 N CA 1.081 53.945 53.050 -0.309 0.000 0.688 44 N CB -1.687 36.661 38.487 -0.232 0.000 0.957 44 N HN 0.752 nan 8.380 nan 0.000 0.551 45 T N -3.527 110.898 114.554 -0.215 0.000 3.339 45 T HA 0.226 4.596 4.350 0.032 0.000 0.292 45 T C -0.069 174.578 174.700 -0.090 0.000 1.012 45 T CA -0.283 61.750 62.100 -0.111 0.000 0.937 45 T CB 0.221 69.037 68.868 -0.087 0.000 1.164 45 T HN 0.272 nan 8.240 nan 0.000 0.509 46 D N 1.943 122.280 120.400 -0.104 0.000 2.455 46 D HA 0.167 4.826 4.640 0.032 0.000 0.241 46 D C 0.902 177.179 176.300 -0.039 0.000 1.138 46 D CA 0.357 54.313 54.000 -0.074 0.000 0.877 46 D CB 0.406 41.158 40.800 -0.079 0.000 1.187 46 D HN 0.301 nan 8.370 nan 0.000 0.451 47 R N 1.382 121.869 120.500 -0.022 0.000 3.953 47 R HA -0.190 4.169 4.340 0.032 0.000 0.340 47 R C 0.610 176.917 176.300 0.011 0.000 1.195 47 R CA 0.425 56.522 56.100 -0.004 0.000 0.929 47 R CB -0.895 29.400 30.300 -0.009 0.000 1.402 47 R HN 0.475 nan 8.270 nan 0.000 0.540 48 R N 0.315 120.824 120.500 0.015 0.000 2.313 48 R HA 0.145 4.505 4.340 0.032 0.000 0.199 48 R C 1.154 177.487 176.300 0.056 0.000 0.958 48 R CA 1.166 57.286 56.100 0.034 0.000 1.047 48 R CB 0.732 31.056 30.300 0.039 0.000 0.955 48 R HN 0.493 nan 8.270 nan 0.000 0.481 49 G N -1.022 107.813 108.800 0.059 0.000 2.325 49 G HA2 0.226 4.205 3.960 0.032 0.000 0.295 49 G HA3 0.226 4.205 3.960 0.032 0.000 0.295 49 G C -1.448 173.501 174.900 0.082 0.000 1.274 49 G CA -0.120 45.037 45.100 0.095 0.000 0.857 49 G HN 0.120 nan 8.290 nan 0.000 0.499 50 S N -2.208 113.564 115.700 0.120 0.000 2.627 50 S HA 0.675 5.164 4.470 0.032 0.000 0.283 50 S C 0.809 175.443 174.600 0.056 0.000 1.127 50 S CA 0.475 58.693 58.200 0.030 0.000 0.863 50 S CB 1.484 64.634 63.200 -0.084 0.000 1.121 50 S HN 2.787 nan 8.310 nan 0.000 0.479 51 G N 0.076 108.881 108.800 0.007 0.000 2.305 51 G HA2 -0.239 3.740 3.960 0.032 0.000 0.287 51 G HA3 -0.239 3.740 3.960 0.032 0.000 0.287 51 G C 0.436 175.422 174.900 0.144 0.000 1.036 51 G CA 0.056 45.191 45.100 0.057 0.000 0.887 51 G HN 1.013 nan 8.290 nan 0.000 0.505 52 c N 0.025 118.700 118.600 0.125 0.000 2.656 52 c HA 0.737 5.326 4.570 0.032 0.000 0.391 52 c C 1.071 175.250 174.090 0.148 0.000 1.300 52 c CA 0.229 56.644 56.329 0.143 0.000 2.302 52 c CB 0.328 42.899 42.510 0.102 0.000 2.655 52 c HN 0.897 nan 8.230 nan 0.000 0.656 53 R N 1.688 122.283 120.500 0.159 0.000 2.739 53 R HA 0.813 5.172 4.340 0.032 0.000 0.271 53 R C -1.950 174.420 176.300 0.118 0.000 1.010 53 R CA -0.873 55.302 56.100 0.125 0.000 0.897 53 R CB 1.083 31.458 30.300 0.125 0.000 1.236 53 R HN 0.469 nan 8.270 nan 0.000 0.466 54 L N 0.787 122.050 121.223 0.066 0.000 2.333 54 L HA 0.612 4.971 4.340 0.032 0.000 0.280 54 L C -1.076 175.839 176.870 0.074 0.000 1.004 54 L CA 0.134 55.025 54.840 0.085 0.000 0.820 54 L CB 2.277 44.375 42.059 0.065 0.000 1.247 54 L HN 0.892 nan 8.230 nan 0.000 0.416 55 T N 4.452 119.080 114.554 0.123 0.000 2.903 55 T HA 0.598 4.967 4.350 0.032 0.000 0.299 55 T C -1.689 173.083 174.700 0.121 0.000 1.093 55 T CA -0.512 61.659 62.100 0.118 0.000 1.002 55 T CB 1.178 70.147 68.868 0.168 0.000 1.127 55 T HN 0.578 nan 8.240 nan 0.000 0.488 56 L N 5.227 126.512 121.223 0.103 0.000 2.287 56 L HA 0.627 4.986 4.340 0.032 0.000 0.287 56 L C -0.666 176.259 176.870 0.092 0.000 1.022 56 L CA -0.510 54.388 54.840 0.097 0.000 0.814 56 L CB 0.694 42.818 42.059 0.109 0.000 1.217 56 L HN 0.666 nan 8.230 nan 0.000 0.420 57 L N 2.970 124.234 121.223 0.068 0.000 2.468 57 L HA 0.305 4.664 4.340 0.032 0.000 0.254 57 L C 1.579 178.488 176.870 0.065 0.000 1.171 57 L CA -0.004 54.873 54.840 0.060 0.000 0.809 57 L CB 0.990 43.071 42.059 0.037 0.000 1.155 57 L HN 0.854 nan 8.230 nan 0.000 0.473 58 S N -0.855 114.893 115.700 0.080 0.000 2.469 58 S HA -0.151 4.338 4.470 0.032 0.000 0.238 58 S C 0.894 175.606 174.600 0.186 0.000 0.998 58 S CA 0.968 59.253 58.200 0.142 0.000 0.957 58 S CB -0.457 62.804 63.200 0.102 0.000 0.764 58 S HN 0.837 nan 8.310 nan 0.000 0.514 59 D N -0.240 120.177 120.400 0.030 0.000 2.340 59 D HA 0.321 4.980 4.640 0.032 0.000 0.217 59 D C 1.338 177.305 176.300 -0.556 0.000 1.081 59 D CA 0.384 54.356 54.000 -0.046 0.000 0.842 59 D CB -0.411 40.397 40.800 0.013 0.000 0.934 59 D HN 0.498 nan 8.370 nan 0.000 0.511 60 G N 0.271 108.624 108.800 -0.745 0.000 2.199 60 G HA2 -0.320 3.659 3.960 0.032 0.000 0.254 60 G HA3 -0.320 3.659 3.960 0.032 0.000 0.254 60 G C 0.193 174.908 174.900 -0.308 0.000 0.982 60 G CA -0.032 44.496 45.100 -0.954 0.000 0.632 60 G HN 0.579 nan 8.290 nan 0.000 0.529 61 N N 0.332 118.960 118.700 -0.121 0.000 2.497 61 N HA 0.433 5.192 4.740 0.032 0.000 0.268 61 N C -0.146 175.365 175.510 0.001 0.000 1.171 61 N CA -0.275 52.779 53.050 0.007 0.000 0.948 61 N CB 0.852 39.398 38.487 0.099 0.000 1.069 61 N HN 0.391 nan 8.380 nan 0.000 0.460 62 L N 4.583 125.809 121.223 0.006 0.000 2.272 62 L HA 0.557 4.916 4.340 0.032 0.000 0.289 62 L C -1.183 175.705 176.870 0.031 0.000 1.032 62 L CA -0.474 54.404 54.840 0.062 0.000 0.810 62 L CB 1.171 43.316 42.059 0.142 0.000 1.205 62 L HN 0.277 nan 8.230 nan 0.000 0.422 63 V N 5.889 125.816 119.914 0.022 0.000 2.789 63 V HA 0.503 4.642 4.120 0.032 0.000 0.311 63 V C -0.474 175.565 176.094 -0.091 0.000 1.073 63 V CA -0.710 61.515 62.300 -0.125 0.000 0.921 63 V CB 2.182 33.732 31.823 -0.454 0.000 1.009 63 V HN 0.481 nan 8.190 nan 0.000 0.426 64 I N 3.822 124.375 120.570 -0.027 0.000 2.312 64 I HA 0.439 4.628 4.170 0.032 0.000 0.290 64 I C -0.782 175.276 176.117 -0.098 0.000 1.008 64 I CA -0.315 61.012 61.300 0.045 0.000 1.226 64 I CB 0.862 38.969 38.000 0.178 0.000 1.371 64 I HN 0.578 nan 8.210 nan 0.000 0.468 65 Y N 4.253 124.621 120.300 0.112 0.000 2.409 65 Y HA 0.262 4.829 4.550 0.028 0.000 0.339 65 Y C 0.563 176.519 175.900 0.093 0.000 1.033 65 Y CA -1.022 57.131 58.100 0.088 0.000 1.094 65 Y CB 1.546 40.046 38.460 0.066 0.000 1.210 65 Y HN 0.566 nan 8.280 nan 0.000 0.456 66 D N 0.216 120.774 120.400 0.263 0.000 2.451 66 D HA -0.038 4.622 4.640 0.032 0.000 0.259 66 D C 1.168 177.593 176.300 0.208 0.000 1.201 66 D CA -0.280 53.852 54.000 0.221 0.000 1.028 66 D CB 0.179 41.096 40.800 0.195 0.000 1.095 66 D HN 0.763 nan 8.370 nan 0.000 0.539 67 H N -0.479 118.646 119.070 0.091 0.000 2.518 67 H HA -0.050 4.526 4.556 0.032 0.000 0.289 67 H C 0.037 175.395 175.328 0.050 0.000 1.051 67 H CA 1.164 57.254 56.048 0.069 0.000 1.280 67 H CB -0.651 29.143 29.762 0.054 0.000 1.380 67 H HN 0.497 nan 8.280 nan 0.000 0.566 68 N N 0.624 119.061 118.700 -0.438 0.000 2.280 68 N HA -0.026 4.733 4.740 0.032 0.000 0.192 68 N C -0.348 175.088 175.510 -0.124 0.000 1.109 68 N CA 0.079 52.919 53.050 -0.351 0.000 0.855 68 N CB 0.276 38.541 38.487 -0.370 0.000 0.974 68 N HN 0.204 nan 8.380 nan 0.000 0.482 69 N N 0.809 119.483 118.700 -0.044 0.000 2.818 69 N HA -0.151 4.608 4.740 0.032 0.000 0.250 69 N C -1.294 174.301 175.510 0.142 0.000 1.108 69 N CA 0.617 53.652 53.050 -0.025 0.000 0.745 69 N CB -1.562 36.833 38.487 -0.155 0.000 1.104 69 N HN 0.372 nan 8.380 nan 0.000 0.557 70 N N 1.480 120.284 118.700 0.172 0.000 2.499 70 N HA 0.067 4.826 4.740 0.032 0.000 0.281 70 N C -0.249 175.417 175.510 0.259 0.000 1.098 70 N CA -0.089 53.068 53.050 0.178 0.000 0.979 70 N CB 0.938 39.481 38.487 0.092 0.000 1.121 70 N HN 0.107 nan 8.380 nan 0.000 0.466 71 D N 2.354 122.863 120.400 0.181 0.000 2.374 71 D HA 0.067 4.726 4.640 0.032 0.000 0.240 71 D C 0.768 177.079 176.300 0.018 0.000 1.229 71 D CA -0.244 53.748 54.000 -0.014 0.000 0.895 71 D CB 0.694 41.468 40.800 -0.043 0.000 1.046 71 D HN 0.113 nan 8.370 nan 0.000 0.498 72 V N 4.181 124.119 119.914 0.039 0.000 2.535 72 V HA 0.115 4.254 4.120 0.032 0.000 0.246 72 V C 0.505 176.721 176.094 0.204 0.000 1.045 72 V CA 0.580 62.946 62.300 0.109 0.000 1.058 72 V CB -0.314 31.581 31.823 0.119 0.000 0.689 72 V HN 0.676 nan 8.190 nan 0.000 0.461 73 W N -2.076 119.189 121.300 -0.059 0.000 3.153 73 W HA 0.582 5.265 4.660 0.038 0.000 0.316 73 W C -0.569 175.924 176.519 -0.043 0.000 1.255 73 W CA 0.114 57.444 57.345 -0.024 0.000 1.192 73 W CB 1.118 30.581 29.460 0.005 0.000 1.400 73 W HN 0.102 nan 8.180 nan 0.000 0.568 74 G N 0.472 108.780 108.800 -0.820 0.000 2.523 74 G HA2 0.364 4.343 3.960 0.032 0.000 0.291 74 G HA3 0.364 4.343 3.960 0.032 0.000 0.291 74 G C 0.042 174.277 174.900 -1.109 0.000 1.450 74 G CA -0.119 44.529 45.100 -0.753 0.000 0.790 74 G HN 0.987 nan 8.290 nan 0.000 0.496 75 S N -0.552 114.784 115.700 -0.607 0.000 2.453 75 S HA 0.298 4.787 4.470 0.032 0.000 0.231 75 S C 1.824 176.242 174.600 -0.303 0.000 1.005 75 S CA 1.470 59.419 58.200 -0.417 0.000 0.949 75 S CB -0.143 62.948 63.200 -0.182 0.000 0.774 75 S HN 2.596 nan 8.310 nan 0.000 0.510 76 A N -0.361 122.340 122.820 -0.198 0.000 2.640 76 A HA -0.155 4.184 4.320 0.032 0.000 0.300 76 A C 0.323 177.776 177.584 -0.218 0.000 1.499 76 A CA 0.629 52.649 52.037 -0.029 0.000 0.759 76 A CB -2.560 16.379 19.000 -0.101 0.000 1.048 76 A HN 1.301 nan 8.150 nan 0.000 0.450 77 C N 0.022 119.215 119.300 -0.178 0.000 2.701 77 C HA 0.855 5.334 4.460 0.032 0.000 0.336 77 C C -0.864 174.008 174.990 -0.196 0.000 1.123 77 C CA 0.055 58.804 59.018 -0.448 0.000 1.326 77 C CB 0.444 27.997 27.740 -0.312 0.000 1.833 77 C HN 1.519 nan 8.230 nan 0.000 0.473 78 W N 4.389 125.607 121.300 -0.137 0.000 3.075 78 W HA 0.832 5.510 4.660 0.030 0.000 0.334 78 W C -0.212 176.245 176.519 -0.103 0.000 1.243 78 W CA -0.298 56.946 57.345 -0.169 0.000 1.170 78 W CB 0.428 29.805 29.460 -0.139 0.000 1.452 78 W HN 0.957 nan 8.180 nan 0.000 0.572 79 G N -0.346 108.549 108.800 0.159 0.000 3.262 79 G HA2 0.414 4.393 3.960 0.032 0.000 0.229 79 G HA3 0.414 4.393 3.960 0.032 0.000 0.229 79 G C -1.013 174.056 174.900 0.281 0.000 1.280 79 G CA -0.907 44.324 45.100 0.218 0.000 0.951 79 G HN 0.525 nan 8.290 nan 0.000 0.589 80 D N 0.865 121.428 120.400 0.272 0.000 2.382 80 D HA 0.066 4.725 4.640 0.032 0.000 0.240 80 D C 0.101 176.558 176.300 0.261 0.000 1.146 80 D CA 0.216 54.344 54.000 0.214 0.000 0.897 80 D CB 0.592 41.483 40.800 0.151 0.000 1.197 80 D HN 0.111 nan 8.370 nan 0.000 0.432 81 N N 0.319 119.123 118.700 0.173 0.000 2.492 81 N HA 0.260 5.020 4.740 0.032 0.000 0.262 81 N C 0.581 176.194 175.510 0.172 0.000 1.202 81 N CA 0.358 53.509 53.050 0.168 0.000 0.926 81 N CB 1.556 40.097 38.487 0.090 0.000 1.078 81 N HN 0.625 nan 8.380 nan 0.000 0.454 82 G N 1.076 110.002 108.800 0.210 0.000 2.649 82 G HA2 0.182 4.162 3.960 0.032 0.000 0.078 82 G HA3 0.182 4.162 3.960 0.032 0.000 0.078 82 G C -1.371 173.596 174.900 0.111 0.000 1.110 82 G CA -0.239 44.923 45.100 0.103 0.000 1.269 82 G HN 0.465 nan 8.290 nan 0.000 0.581 83 K N -0.297 120.088 120.400 -0.025 0.000 2.513 83 K HA 0.726 5.065 4.320 0.032 0.000 0.251 83 K C -2.021 174.477 176.600 -0.169 0.000 0.939 83 K CA -0.585 55.715 56.287 0.022 0.000 0.793 83 K CB 1.546 34.038 32.500 -0.014 0.000 1.241 83 K HN 0.492 nan 8.250 nan 0.000 0.431 84 Y N 0.604 120.947 120.300 0.072 0.000 2.633 84 Y HA 0.813 5.381 4.550 0.031 0.000 0.339 84 Y C -0.476 175.483 175.900 0.100 0.000 1.045 84 Y CA -1.300 56.855 58.100 0.092 0.000 1.098 84 Y CB 2.618 41.133 38.460 0.091 0.000 1.296 84 Y HN 0.572 nan 8.280 nan 0.000 0.494 85 A N 1.713 124.710 122.820 0.295 0.000 2.381 85 A HA 0.621 4.960 4.320 0.032 0.000 0.299 85 A C -2.169 175.574 177.584 0.266 0.000 1.049 85 A CA -0.552 51.624 52.037 0.231 0.000 0.715 85 A CB 1.078 20.183 19.000 0.175 0.000 1.222 85 A HN 0.624 nan 8.150 nan 0.000 0.428 86 L N 3.625 124.975 121.223 0.212 0.000 2.264 86 L HA 0.712 5.071 4.340 0.032 0.000 0.289 86 L C -0.994 175.999 176.870 0.206 0.000 1.044 86 L CA -0.056 54.908 54.840 0.206 0.000 0.807 86 L CB 1.362 43.529 42.059 0.180 0.000 1.192 86 L HN 0.409 nan 8.230 nan 0.000 0.425 87 V N 6.268 126.329 119.914 0.246 0.000 2.444 87 V HA 0.360 4.499 4.120 0.032 0.000 0.294 87 V C -0.409 175.806 176.094 0.201 0.000 1.022 87 V CA -0.694 61.737 62.300 0.219 0.000 0.850 87 V CB 1.537 33.520 31.823 0.266 0.000 0.992 87 V HN 0.683 nan 8.190 nan 0.000 0.426 88 L N 5.635 126.953 121.223 0.158 0.000 2.283 88 L HA 0.457 4.817 4.340 0.032 0.000 0.287 88 L C 0.209 177.150 176.870 0.117 0.000 1.073 88 L CA 0.577 55.505 54.840 0.145 0.000 0.822 88 L CB 0.748 42.873 42.059 0.110 0.000 1.186 88 L HN 0.713 nan 8.230 nan 0.000 0.436 89 Q N 3.340 123.194 119.800 0.090 0.000 2.260 89 Q HA 0.208 4.567 4.340 0.032 0.000 0.238 89 Q C 0.672 176.709 176.000 0.063 0.000 0.948 89 Q CA -0.384 55.461 55.803 0.070 0.000 0.895 89 Q CB 1.337 30.107 28.738 0.054 0.000 1.218 89 Q HN 0.550 nan 8.270 nan 0.000 0.470 90 K N 0.785 121.242 120.400 0.095 0.000 2.280 90 K HA -0.156 4.183 4.320 0.032 0.000 0.202 90 K C 0.603 177.320 176.600 0.195 0.000 1.047 90 K CA 1.418 57.803 56.287 0.164 0.000 0.942 90 K CB 0.070 32.645 32.500 0.125 0.000 0.739 90 K HN 0.596 nan 8.250 nan 0.000 0.457 91 D N -1.085 119.343 120.400 0.045 0.000 2.328 91 D HA 0.039 4.698 4.640 0.032 0.000 0.226 91 D C 1.055 177.128 176.300 -0.378 0.000 1.066 91 D CA 0.620 54.615 54.000 -0.008 0.000 0.861 91 D CB 0.277 41.068 40.800 -0.014 0.000 0.912 91 D HN 0.209 nan 8.370 nan 0.000 0.521 92 G N 0.103 108.446 108.800 -0.761 0.000 2.195 92 G HA2 -0.318 3.661 3.960 0.032 0.000 0.246 92 G HA3 -0.318 3.661 3.960 0.032 0.000 0.246 92 G C 0.278 174.865 174.900 -0.522 0.000 0.984 92 G CA -0.187 44.048 45.100 -1.442 0.000 0.633 92 G HN 0.440 nan 8.290 nan 0.000 0.525 93 R N 0.228 120.553 120.500 -0.291 0.000 2.357 93 R HA 0.541 4.900 4.340 0.032 0.000 0.296 93 R C -0.065 176.201 176.300 -0.056 0.000 1.052 93 R CA -0.217 55.761 56.100 -0.204 0.000 0.988 93 R CB 0.338 30.515 30.300 -0.204 0.000 1.025 93 R HN 0.407 nan 8.270 nan 0.000 0.469 94 F N 0.099 119.932 119.950 -0.194 0.000 2.411 94 F HA 0.587 5.141 4.527 0.046 0.000 0.352 94 F C -0.574 175.150 175.800 -0.126 0.000 1.123 94 F CA -1.293 56.636 58.000 -0.117 0.000 1.044 94 F CB 0.836 39.775 39.000 -0.103 0.000 1.135 94 F HN -0.010 nan 8.300 nan 0.000 0.461 95 V N 5.145 125.040 119.914 -0.033 0.000 2.680 95 V HA 0.448 4.587 4.120 0.032 0.000 0.309 95 V C -0.019 175.978 176.094 -0.161 0.000 1.052 95 V CA -0.965 61.195 62.300 -0.233 0.000 0.908 95 V CB 2.164 33.742 31.823 -0.407 0.000 1.001 95 V HN 0.765 nan 8.190 nan 0.000 0.431 96 I N 4.193 124.636 120.570 -0.211 0.000 2.312 96 I HA 0.414 4.604 4.170 0.032 0.000 0.290 96 I C -1.110 174.934 176.117 -0.122 0.000 1.008 96 I CA -0.360 60.915 61.300 -0.042 0.000 1.226 96 I CB 0.839 38.847 38.000 0.012 0.000 1.371 96 I HN 0.524 nan 8.210 nan 0.000 0.468 97 Y N 4.323 124.706 120.300 0.139 0.000 2.360 97 Y HA 0.788 5.355 4.550 0.029 0.000 0.337 97 Y C 0.728 176.715 175.900 0.145 0.000 1.039 97 Y CA -0.413 57.756 58.100 0.115 0.000 1.109 97 Y CB 2.144 40.641 38.460 0.062 0.000 1.201 97 Y HN 0.684 nan 8.280 nan 0.000 0.458 98 G N 2.776 111.710 108.800 0.222 0.000 2.321 98 G HA2 0.305 4.284 3.960 0.032 0.000 0.298 98 G HA3 0.305 4.284 3.960 0.032 0.000 0.298 98 G C -3.188 171.599 174.900 -0.189 0.000 1.385 98 G CA -1.152 43.836 45.100 -0.187 0.000 0.856 98 G HN 0.374 nan 8.290 nan 0.000 0.584 99 P HA 0.491 nan 4.420 nan 0.000 0.307 99 P C 0.251 177.362 177.300 -0.315 0.000 1.306 99 P CA -0.358 62.282 63.100 -0.768 0.000 0.742 99 P CB 0.407 31.805 31.700 -0.504 0.000 1.349 100 V N 0.745 120.519 119.914 -0.234 0.000 2.599 100 V HA -0.100 4.039 4.120 0.032 0.000 0.300 100 V C 1.747 177.819 176.094 -0.035 0.000 1.034 100 V CA 0.360 62.601 62.300 -0.098 0.000 1.115 100 V CB 0.197 31.972 31.823 -0.080 0.000 0.934 100 V HN 0.471 nan 8.190 nan 0.000 0.485 101 L N 5.514 126.755 121.223 0.030 0.000 2.269 101 L HA 0.453 4.812 4.340 0.032 0.000 0.200 101 L C 0.055 177.038 176.870 0.188 0.000 1.069 101 L CA 0.949 55.840 54.840 0.086 0.000 0.804 101 L CB 0.253 42.368 42.059 0.093 0.000 0.987 101 L HN 0.710 nan 8.230 nan 0.000 0.468 102 W N -1.106 120.173 121.300 -0.036 0.000 3.213 102 W HA 0.569 5.248 4.660 0.031 0.000 0.318 102 W C -1.199 175.304 176.519 -0.027 0.000 1.248 102 W CA -0.340 56.989 57.345 -0.028 0.000 1.187 102 W CB 1.165 30.611 29.460 -0.024 0.000 1.403 102 W HN -0.066 nan 8.180 nan 0.000 0.556 103 S N 3.220 118.238 115.700 -1.136 0.000 2.565 103 S HA 0.552 5.041 4.470 0.032 0.000 0.269 103 S C -1.250 172.408 174.600 -1.569 0.000 1.153 103 S CA -0.775 56.697 58.200 -1.214 0.000 0.835 103 S CB 0.673 63.572 63.200 -0.502 0.000 1.122 103 S HN 0.529 nan 8.310 nan 0.000 0.462 104 L N 2.402 122.963 121.223 -1.103 0.000 2.483 104 L HA 0.564 4.924 4.340 0.032 0.000 0.276 104 L C 1.019 177.665 176.870 -0.373 0.000 1.213 104 L CA 0.996 55.479 54.840 -0.595 0.000 0.843 104 L CB 0.336 42.232 42.059 -0.272 0.000 1.107 104 L HN 1.005 nan 8.230 nan 0.000 0.487 105 G N 2.597 111.264 108.800 -0.221 0.000 2.334 105 G HA2 -0.010 3.969 3.960 0.032 0.000 0.566 105 G HA3 -0.010 3.969 3.960 0.032 0.000 0.566 105 G C -2.485 172.358 174.900 -0.095 0.000 1.413 105 G CA -0.746 44.269 45.100 -0.143 0.000 0.993 105 G HN 0.427 nan 8.290 nan 0.000 0.642 106 P HA 0.052 nan 4.420 nan 0.000 0.217 106 P C 0.871 178.154 177.300 -0.028 0.000 1.150 106 P CA 0.986 64.068 63.100 -0.029 0.000 0.832 106 P CB 0.170 31.856 31.700 -0.023 0.000 0.787 107 N N -1.047 117.624 118.700 -0.049 0.000 2.458 107 N HA 0.126 4.885 4.740 0.032 0.000 0.274 107 N C 1.208 176.675 175.510 -0.072 0.000 1.242 107 N CA 0.162 53.187 53.050 -0.040 0.000 0.904 107 N CB 0.408 38.875 38.487 -0.033 0.000 1.206 107 N HN 0.097 nan 8.380 nan 0.000 0.510 108 G N -0.492 108.239 108.800 -0.115 0.000 2.572 108 G HA2 -0.099 3.880 3.960 0.032 0.000 0.216 108 G HA3 -0.099 3.880 3.960 0.032 0.000 0.216 108 G C 0.561 175.385 174.900 -0.127 0.000 1.133 108 G CA 0.263 45.220 45.100 -0.238 0.000 0.791 108 G HN 0.412 nan 8.290 nan 0.000 0.538 109 C N 1.490 120.820 119.300 0.050 0.000 2.273 109 C HA 0.621 5.100 4.460 0.032 0.000 0.328 109 C C 0.955 175.995 174.990 0.083 0.000 1.275 109 C CA -1.511 57.607 59.018 0.166 0.000 1.704 109 C CB -0.194 27.681 27.740 0.225 0.000 2.326 109 C HN 0.461 nan 8.230 nan 0.000 0.517 110 R N 5.499 126.045 120.500 0.078 0.000 2.446 110 R HA 0.212 4.571 4.340 0.032 0.000 0.314 110 R C 0.339 176.665 176.300 0.042 0.000 1.003 110 R CA 0.395 56.521 56.100 0.042 0.000 1.018 110 R CB 0.158 30.478 30.300 0.034 0.000 0.945 110 R HN 0.921 nan 8.270 nan 0.000 0.419 111 R N 0.000 120.518 120.500 0.031 0.000 2.786 111 R HA 0.000 4.359 4.340 0.032 0.000 0.208 111 R CA 0.000 56.117 56.100 0.027 0.000 0.921 111 R CB 0.000 30.315 30.300 0.024 0.000 0.687 111 R HN 0.000 nan 8.270 nan 0.000 0.535