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 3k2y_1_D DATA FIRST_RESID 3 DATA SEQUENCE DAAVALDTVT VVGERYVDDI VATLTTLRVG MAVLLQRESG NQYDDNAISV DATA SEQUENCE WTLQHAKLGY IARYQNQPYA TLMDQGQRLY GIVTVLDQQK QHLELMLWRL DATA SEQUENCE E 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.321 176.300 0.035 0.000 2.045 3 D CA 0.000 54.012 54.000 0.020 0.000 0.868 3 D CB 0.000 40.814 40.800 0.023 0.000 0.688 4 A N -0.374 122.482 122.820 0.059 0.000 2.356 4 A HA 0.916 5.236 4.320 0.000 0.000 0.323 4 A C -1.141 176.529 177.584 0.143 0.000 1.119 4 A CA -0.188 51.903 52.037 0.090 0.000 0.790 4 A CB 1.508 20.561 19.000 0.089 0.000 1.273 4 A HN 0.671 nan 8.150 nan 0.000 0.452 5 A N 0.831 123.776 122.820 0.208 0.000 2.343 5 A HA 0.667 4.987 4.320 0.000 0.000 0.316 5 A C -0.927 176.938 177.584 0.468 0.000 1.104 5 A CA -0.441 51.809 52.037 0.354 0.000 0.768 5 A CB 1.174 20.403 19.000 0.381 0.000 1.213 5 A HN 1.116 nan 8.150 nan 0.000 0.456 6 V N 1.990 122.121 119.914 0.361 0.000 2.459 6 V HA 0.630 4.750 4.120 0.000 0.000 0.295 6 V C 0.790 176.838 176.094 -0.075 0.000 1.029 6 V CA -0.425 61.975 62.300 0.167 0.000 0.874 6 V CB 1.316 33.183 31.823 0.073 0.000 0.985 6 V HN 1.192 nan 8.190 nan 0.000 0.438 7 A N 4.741 127.234 122.820 -0.545 0.000 2.407 7 A HA 0.682 5.002 4.320 0.000 0.000 0.248 7 A C 0.413 177.694 177.584 -0.505 0.000 1.082 7 A CA -0.052 51.320 52.037 -1.109 0.000 0.785 7 A CB 0.373 18.564 19.000 -1.347 0.000 1.020 7 A HN 0.862 nan 8.150 nan 0.000 0.489 8 L N 0.474 121.437 121.223 -0.433 0.000 3.211 8 L HA 0.455 4.795 4.340 0.000 0.000 0.175 8 L C 0.420 177.209 176.870 -0.135 0.000 1.378 8 L CA -0.058 54.687 54.840 -0.157 0.000 0.987 8 L CB 0.094 42.186 42.059 0.055 0.000 1.457 8 L HN 0.712 nan 8.230 nan 0.000 0.628 9 D N -1.476 118.875 120.400 -0.082 0.000 2.692 9 D HA 0.187 4.827 4.640 0.000 0.000 0.290 9 D C -1.321 174.931 176.300 -0.081 0.000 1.281 9 D CA -0.163 53.802 54.000 -0.057 0.000 0.804 9 D CB 1.807 42.629 40.800 0.037 0.000 1.331 9 D HN 0.180 nan 8.370 nan 0.000 0.432 10 T N -1.335 113.186 114.554 -0.055 0.000 2.910 10 T HA 0.624 4.974 4.350 0.000 0.000 0.293 10 T C 0.460 175.123 174.700 -0.061 0.000 1.015 10 T CA -0.451 61.611 62.100 -0.064 0.000 1.094 10 T CB 1.014 69.866 68.868 -0.026 0.000 0.968 10 T HN 0.395 nan 8.240 nan 0.000 0.521 11 V N -0.736 119.113 119.914 -0.107 0.000 3.078 11 V HA 0.818 4.938 4.120 0.000 0.000 0.311 11 V C -0.383 175.645 176.094 -0.110 0.000 1.138 11 V CA -0.946 61.279 62.300 -0.125 0.000 1.007 11 V CB 1.828 33.521 31.823 -0.216 0.000 1.045 11 V HN 1.017 nan 8.190 nan 0.000 0.432 12 T N 2.350 116.838 114.554 -0.109 0.000 2.829 12 T HA 0.645 4.995 4.350 0.000 0.000 0.282 12 T C -0.289 174.346 174.700 -0.110 0.000 0.990 12 T CA -0.340 61.696 62.100 -0.107 0.000 1.028 12 T CB 1.488 70.334 68.868 -0.037 0.000 0.951 12 T HN 0.751 nan 8.240 nan 0.000 0.460 13 V N 4.603 124.439 119.914 -0.129 0.000 2.407 13 V HA 0.585 4.705 4.120 0.000 0.000 0.278 13 V C 0.488 176.545 176.094 -0.062 0.000 1.037 13 V CA -0.484 61.762 62.300 -0.090 0.000 0.900 13 V CB 0.907 32.664 31.823 -0.111 0.000 0.983 13 V HN 0.803 nan 8.190 nan 0.000 0.459 14 V N 1.545 121.466 119.914 0.012 0.000 3.145 14 V HA 1.034 5.154 4.120 0.000 0.000 0.311 14 V C 0.898 177.059 176.094 0.112 0.000 1.238 14 V CA -0.159 62.172 62.300 0.052 0.000 1.066 14 V CB 1.171 33.044 31.823 0.083 0.000 1.144 14 V HN 1.462 nan 8.190 nan 0.000 0.465 15 G N -0.011 108.884 108.800 0.158 0.000 2.153 15 G HA2 -0.251 3.709 3.960 0.000 0.000 0.252 15 G HA3 -0.251 3.709 3.960 0.000 0.000 0.252 15 G C 0.278 175.298 174.900 0.199 0.000 0.994 15 G CA 0.910 46.189 45.100 0.299 0.000 0.698 15 G HN 1.066 nan 8.290 nan 0.000 0.521 16 E N 0.224 120.446 120.200 0.037 0.000 2.051 16 E HA -0.107 4.243 4.350 0.000 0.000 0.192 16 E C 2.564 179.094 176.600 -0.115 0.000 0.991 16 E CA 1.410 57.785 56.400 -0.043 0.000 0.799 16 E CB -0.242 29.420 29.700 -0.063 0.000 0.748 16 E HN 0.708 nan 8.360 nan 0.000 0.449 17 R N 0.490 120.837 120.500 -0.256 0.000 2.303 17 R HA -0.179 4.161 4.340 0.000 0.000 0.225 17 R C 0.640 176.643 176.300 -0.493 0.000 1.114 17 R CA 1.288 57.141 56.100 -0.411 0.000 1.007 17 R CB -0.483 29.482 30.300 -0.559 0.000 0.861 17 R HN 0.335 nan 8.270 nan 0.000 0.471 18 Y N 0.450 120.736 120.300 -0.022 0.000 2.458 18 Y HA 0.284 4.834 4.550 0.000 0.000 0.256 18 Y C 0.702 176.592 175.900 -0.016 0.000 1.159 18 Y CA -0.518 57.570 58.100 -0.020 0.000 1.261 18 Y CB 0.699 39.143 38.460 -0.026 0.000 1.119 18 Y HN -0.212 nan 8.280 nan 0.000 0.524 19 V N 1.662 121.603 119.914 0.045 0.000 2.481 19 V HA 0.139 4.259 4.120 0.000 0.000 0.286 19 V C -0.125 175.959 176.094 -0.017 0.000 1.042 19 V CA -1.306 60.994 62.300 -0.001 0.000 0.928 19 V CB 1.152 32.931 31.823 -0.072 0.000 0.986 19 V HN 0.088 nan 8.190 nan 0.000 0.462 20 D N 3.394 123.791 120.400 -0.005 0.000 2.382 20 D HA 0.094 4.734 4.640 0.000 0.000 0.245 20 D C 0.656 176.948 176.300 -0.013 0.000 1.120 20 D CA 0.144 54.144 54.000 -0.000 0.000 0.890 20 D CB 0.775 41.587 40.800 0.020 0.000 1.201 20 D HN 0.681 nan 8.370 nan 0.000 0.433 21 D N 0.388 120.782 120.400 -0.011 0.000 3.039 21 D HA -0.221 4.419 4.640 0.000 0.000 0.222 21 D C 1.312 177.596 176.300 -0.026 0.000 1.179 21 D CA 0.138 54.132 54.000 -0.012 0.000 0.880 21 D CB -0.508 40.292 40.800 0.001 0.000 1.115 21 D HN 0.387 nan 8.370 nan 0.000 0.416 22 I N -0.008 120.538 120.570 -0.040 0.000 2.335 22 I HA -0.236 3.934 4.170 0.000 0.000 0.251 22 I C 2.202 178.293 176.117 -0.042 0.000 1.129 22 I CA 1.318 62.586 61.300 -0.054 0.000 1.402 22 I CB -0.029 37.930 38.000 -0.067 0.000 1.069 22 I HN 0.071 nan 8.210 nan 0.000 0.424 23 V N 0.939 120.833 119.914 -0.034 0.000 2.307 23 V HA -0.257 3.863 4.120 0.000 0.000 0.245 23 V C 2.706 178.789 176.094 -0.018 0.000 1.045 23 V CA 1.816 64.100 62.300 -0.026 0.000 1.024 23 V CB -1.573 30.236 31.823 -0.022 0.000 0.651 23 V HN 0.551 nan 8.190 nan 0.000 0.449 24 A N -0.330 122.482 122.820 -0.014 0.000 1.969 24 A HA -0.178 4.142 4.320 0.000 0.000 0.218 24 A C 2.379 179.959 177.584 -0.008 0.000 1.169 24 A CA 2.277 54.309 52.037 -0.007 0.000 0.635 24 A CB -0.837 18.162 19.000 -0.002 0.000 0.810 24 A HN 0.509 nan 8.150 nan 0.000 0.445 25 T N 0.365 114.910 114.554 -0.015 0.000 2.701 25 T HA -0.103 4.247 4.350 0.000 0.000 0.263 25 T C 1.670 176.359 174.700 -0.019 0.000 1.040 25 T CA 1.507 63.596 62.100 -0.018 0.000 1.147 25 T CB -0.362 68.482 68.868 -0.040 0.000 0.865 25 T HN 0.219 nan 8.240 nan 0.000 0.426 26 L N 1.286 122.493 121.223 -0.026 0.000 2.263 26 L HA -0.096 4.244 4.340 0.000 0.000 0.216 26 L C 2.681 179.545 176.870 -0.010 0.000 1.111 26 L CA 1.544 56.371 54.840 -0.022 0.000 0.773 26 L CB -1.374 40.671 42.059 -0.023 0.000 0.906 26 L HN 0.283 nan 8.230 nan 0.000 0.439 27 T N -1.611 112.939 114.554 -0.007 0.000 2.821 27 T HA -0.137 4.213 4.350 0.000 0.000 0.267 27 T C 1.537 176.238 174.700 0.001 0.000 1.046 27 T CA 1.635 63.734 62.100 -0.002 0.000 1.139 27 T CB -0.313 68.555 68.868 -0.001 0.000 0.871 27 T HN 0.564 nan 8.240 nan 0.000 0.454 28 T N -0.206 114.350 114.554 0.003 0.000 3.380 28 T HA 0.387 4.737 4.350 0.000 0.000 0.250 28 T C -0.012 174.692 174.700 0.008 0.000 1.082 28 T CA -0.276 61.829 62.100 0.007 0.000 0.968 28 T CB -0.378 68.497 68.868 0.012 0.000 1.027 28 T HN 0.025 nan 8.240 nan 0.000 0.575 29 L N 1.199 122.424 121.223 0.004 0.000 2.362 29 L HA 0.738 5.078 4.340 0.000 0.000 0.271 29 L C -0.818 176.056 176.870 0.007 0.000 1.002 29 L CA -0.776 54.067 54.840 0.005 0.000 0.818 29 L CB 1.923 43.980 42.059 -0.002 0.000 1.298 29 L HN 0.030 nan 8.230 nan 0.000 0.420 30 R N 2.433 122.939 120.500 0.010 0.000 2.774 30 R HA 0.573 4.913 4.340 0.000 0.000 0.272 30 R C -1.428 174.882 176.300 0.016 0.000 1.000 30 R CA -0.908 55.200 56.100 0.012 0.000 0.906 30 R CB 1.894 32.200 30.300 0.011 0.000 1.227 30 R HN 0.387 nan 8.270 nan 0.000 0.468 31 V N 1.055 120.981 119.914 0.019 0.000 2.740 31 V HA 0.248 4.368 4.120 0.000 0.000 0.303 31 V C 1.405 177.514 176.094 0.026 0.000 1.054 31 V CA 1.403 63.718 62.300 0.025 0.000 1.106 31 V CB 0.974 32.813 31.823 0.028 0.000 0.957 31 V HN 1.046 nan 8.190 nan 0.000 0.486 32 G N 3.906 112.726 108.800 0.033 0.000 2.136 32 G HA2 -0.261 3.699 3.960 0.000 0.000 0.242 32 G HA3 -0.261 3.699 3.960 0.000 0.000 0.242 32 G C -0.195 174.718 174.900 0.022 0.000 0.989 32 G CA 0.370 45.488 45.100 0.031 0.000 0.682 32 G HN 0.589 nan 8.290 nan 0.000 0.522 33 M N 0.768 120.383 119.600 0.026 0.000 2.436 33 M HA 0.723 5.203 4.480 0.000 0.000 0.331 33 M C 0.395 176.719 176.300 0.040 0.000 1.135 33 M CA -0.267 55.046 55.300 0.023 0.000 0.987 33 M CB 1.646 34.258 32.600 0.019 0.000 1.687 33 M HN 0.551 nan 8.290 nan 0.000 0.445 34 A N 3.166 126.014 122.820 0.046 0.000 2.316 34 A HA 0.694 5.014 4.320 0.000 0.000 0.284 34 A C -0.652 176.984 177.584 0.087 0.000 1.115 34 A CA -0.603 51.490 52.037 0.093 0.000 0.812 34 A CB 0.500 19.568 19.000 0.114 0.000 1.064 34 A HN 0.805 nan 8.150 nan 0.000 0.489 35 V N 0.216 120.199 119.914 0.115 0.000 3.113 35 V HA 0.806 4.926 4.120 0.000 0.000 0.316 35 V C -0.345 175.835 176.094 0.144 0.000 1.125 35 V CA -1.004 61.358 62.300 0.103 0.000 1.026 35 V CB 1.312 33.175 31.823 0.067 0.000 1.080 35 V HN 0.774 nan 8.190 nan 0.000 0.444 36 L N 1.281 122.597 121.223 0.155 0.000 2.334 36 L HA 0.654 4.994 4.340 0.000 0.000 0.270 36 L C -1.113 175.878 176.870 0.201 0.000 1.018 36 L CA -0.762 54.178 54.840 0.167 0.000 0.811 36 L CB 1.796 43.936 42.059 0.135 0.000 1.271 36 L HN 0.465 nan 8.230 nan 0.000 0.443 37 L N 1.770 123.095 121.223 0.170 0.000 2.365 37 L HA 0.479 4.819 4.340 0.000 0.000 0.273 37 L C -0.587 176.374 176.870 0.151 0.000 1.000 37 L CA -0.191 54.747 54.840 0.163 0.000 0.819 37 L CB 1.821 43.944 42.059 0.106 0.000 1.284 37 L HN 0.481 nan 8.230 nan 0.000 0.418 38 Q N 2.070 121.986 119.800 0.195 0.000 2.309 38 Q HA 0.485 4.825 4.340 0.000 0.000 0.270 38 Q C -0.803 175.288 176.000 0.151 0.000 1.023 38 Q CA -1.060 54.832 55.803 0.147 0.000 0.758 38 Q CB 2.646 31.478 28.738 0.157 0.000 1.247 38 Q HN 0.295 nan 8.270 nan 0.000 0.455 39 R N 1.631 122.200 120.500 0.115 0.000 2.590 39 R HA 0.039 4.379 4.340 0.000 0.000 0.274 39 R C -0.626 175.751 176.300 0.128 0.000 1.061 39 R CA 0.771 56.941 56.100 0.118 0.000 1.081 39 R CB 0.436 30.791 30.300 0.091 0.000 0.984 39 R HN 0.563 nan 8.270 nan 0.000 0.448 40 E N 1.978 122.267 120.200 0.149 0.000 3.386 40 E HA 0.082 4.432 4.350 0.000 0.000 0.236 40 E C 0.027 176.696 176.600 0.115 0.000 1.227 40 E CA -0.086 56.405 56.400 0.153 0.000 0.970 40 E CB 0.834 30.677 29.700 0.239 0.000 1.343 40 E HN 0.835 nan 8.360 nan 0.000 0.397 41 S N -0.418 115.331 115.700 0.082 0.000 2.474 41 S HA -0.088 4.382 4.470 0.000 0.000 0.235 41 S C 1.683 176.307 174.600 0.040 0.000 0.997 41 S CA 0.852 59.086 58.200 0.058 0.000 0.949 41 S CB 0.115 63.342 63.200 0.045 0.000 0.766 41 S HN 0.391 nan 8.310 nan 0.000 0.517 42 G N 1.039 109.863 108.800 0.041 0.000 3.189 42 G HA2 0.133 4.093 3.960 0.000 0.000 0.225 42 G HA3 0.133 4.093 3.960 0.000 0.000 0.225 42 G C 0.190 175.088 174.900 -0.004 0.000 1.159 42 G CA -0.692 44.417 45.100 0.016 0.000 0.763 42 G HN 0.592 nan 8.290 nan 0.000 0.549 43 N N 1.276 119.988 118.700 0.020 0.000 2.434 43 N HA -0.013 4.727 4.740 0.000 0.000 0.268 43 N C 2.101 177.540 175.510 -0.119 0.000 1.256 43 N CA -0.094 52.947 53.050 -0.014 0.000 0.914 43 N CB 0.550 39.079 38.487 0.070 0.000 1.088 43 N HN 0.247 nan 8.380 nan 0.000 0.478 44 Q N 3.154 122.777 119.800 -0.295 0.000 2.439 44 Q HA -0.204 4.136 4.340 0.000 0.000 0.211 44 Q C 0.055 175.818 176.000 -0.395 0.000 0.978 44 Q CA 1.580 57.151 55.803 -0.387 0.000 0.897 44 Q CB -0.193 28.236 28.738 -0.515 0.000 0.956 44 Q HN 0.801 nan 8.270 nan 0.000 0.483 45 Y N 0.171 120.437 120.300 -0.056 0.000 2.507 45 Y HA 0.310 4.860 4.550 0.000 0.000 0.263 45 Y C -0.004 175.857 175.900 -0.066 0.000 1.093 45 Y CA -0.354 57.699 58.100 -0.078 0.000 1.285 45 Y CB 0.746 39.124 38.460 -0.136 0.000 1.115 45 Y HN 0.122 nan 8.280 nan 0.000 0.533 46 D N -0.262 120.179 120.400 0.068 0.000 2.614 46 D HA 0.039 4.679 4.640 0.000 0.000 0.203 46 D C -0.994 175.331 176.300 0.042 0.000 1.312 46 D CA -0.428 53.600 54.000 0.047 0.000 0.889 46 D CB 0.728 41.552 40.800 0.041 0.000 1.615 46 D HN 0.129 nan 8.370 nan 0.000 0.567 47 D N 2.018 122.438 120.400 0.034 0.000 2.332 47 D HA 0.024 4.664 4.640 0.000 0.000 0.244 47 D C -0.041 176.290 176.300 0.052 0.000 1.136 47 D CA 0.069 54.091 54.000 0.037 0.000 0.884 47 D CB -0.001 40.813 40.800 0.023 0.000 0.906 47 D HN 0.183 nan 8.370 nan 0.000 0.520 48 N N -0.083 118.655 118.700 0.063 0.000 2.160 48 N HA 0.193 4.933 4.740 0.000 0.000 0.226 48 N C 0.059 175.633 175.510 0.107 0.000 1.256 48 N CA -0.211 52.883 53.050 0.074 0.000 0.890 48 N CB 1.073 39.596 38.487 0.060 0.000 1.116 48 N HN 0.221 nan 8.380 nan 0.000 0.517 49 A N 1.035 123.930 122.820 0.125 0.000 2.520 49 A HA 0.369 4.689 4.320 0.000 0.000 0.235 49 A C 0.119 177.852 177.584 0.248 0.000 1.065 49 A CA 0.507 52.667 52.037 0.204 0.000 0.764 49 A CB -0.030 19.103 19.000 0.221 0.000 1.002 49 A HN 0.234 nan 8.150 nan 0.000 0.502 50 I N 1.951 122.700 120.570 0.299 0.000 2.529 50 I HA 0.205 4.375 4.170 0.000 0.000 0.284 50 I C 0.130 176.295 176.117 0.079 0.000 1.088 50 I CA -0.234 61.177 61.300 0.186 0.000 1.062 50 I CB 2.156 40.232 38.000 0.128 0.000 1.218 50 I HN 0.699 nan 8.210 nan 0.000 0.442 51 S N 5.316 120.969 115.700 -0.078 0.000 2.585 51 S HA 0.744 5.214 4.470 0.000 0.000 0.277 51 S C -0.347 174.144 174.600 -0.183 0.000 1.241 51 S CA -0.705 57.194 58.200 -0.502 0.000 1.041 51 S CB 2.009 64.852 63.200 -0.594 0.000 0.987 51 S HN 0.281 nan 8.310 nan 0.000 0.512 52 V N 2.088 121.765 119.914 -0.395 0.000 2.483 52 V HA 0.593 4.713 4.120 0.000 0.000 0.295 52 V C -0.926 174.940 176.094 -0.380 0.000 1.035 52 V CA -0.623 61.565 62.300 -0.187 0.000 0.896 52 V CB 0.656 32.380 31.823 -0.165 0.000 0.986 52 V HN 0.993 nan 8.190 nan 0.000 0.447 53 W N 1.143 122.367 121.300 -0.127 0.000 3.029 53 W HA 0.682 5.342 4.660 -0.000 0.000 0.339 53 W C 0.447 176.919 176.519 -0.078 0.000 1.198 53 W CA -0.694 56.563 57.345 -0.146 0.000 1.148 53 W CB 1.218 30.550 29.460 -0.214 0.000 1.451 53 W HN 0.675 nan 8.180 nan 0.000 0.564 54 T N -1.758 112.900 114.554 0.174 0.000 2.814 54 T HA 0.342 4.692 4.350 0.000 0.000 0.284 54 T C 0.782 175.560 174.700 0.131 0.000 0.998 54 T CA -0.504 61.662 62.100 0.110 0.000 0.935 54 T CB 0.439 69.349 68.868 0.070 0.000 1.167 54 T HN 0.442 nan 8.240 nan 0.000 0.545 55 L N -0.209 121.065 121.223 0.086 0.000 2.291 55 L HA 0.005 4.345 4.340 0.000 0.000 0.214 55 L C 2.349 179.268 176.870 0.081 0.000 1.120 55 L CA 0.880 55.761 54.840 0.069 0.000 0.799 55 L CB -0.475 41.605 42.059 0.034 0.000 0.925 55 L HN 0.599 nan 8.230 nan 0.000 0.446 56 Q N -1.398 118.459 119.800 0.095 0.000 2.320 56 Q HA 0.043 4.383 4.340 0.000 0.000 0.201 56 Q C 0.040 176.153 176.000 0.188 0.000 0.910 56 Q CA 0.062 55.927 55.803 0.103 0.000 0.946 56 Q CB -0.299 28.485 28.738 0.076 0.000 1.062 56 Q HN 0.238 nan 8.270 nan 0.000 0.503 57 H N -1.080 118.050 119.070 0.099 0.000 2.819 57 H HA -0.198 4.358 4.556 0.000 0.000 0.315 57 H C -1.270 174.281 175.328 0.371 0.000 1.242 57 H CA 0.573 56.720 56.048 0.164 0.000 1.157 57 H CB -1.073 28.668 29.762 -0.035 0.000 1.451 57 H HN 0.316 nan 8.280 nan 0.000 0.430 58 A N 2.338 125.285 122.820 0.212 0.000 2.317 58 A HA 0.493 4.813 4.320 0.000 0.000 0.327 58 A C 0.254 177.821 177.584 -0.029 0.000 1.178 58 A CA -0.641 51.475 52.037 0.131 0.000 0.817 58 A CB 0.995 20.030 19.000 0.058 0.000 1.189 58 A HN 0.418 nan 8.150 nan 0.000 0.489 59 K N 1.885 122.075 120.400 -0.351 0.000 2.401 59 K HA 0.318 4.638 4.320 0.000 0.000 0.278 59 K C 0.078 176.362 176.600 -0.527 0.000 1.018 59 K CA 0.019 55.729 56.287 -0.962 0.000 0.981 59 K CB 0.326 32.190 32.500 -1.059 0.000 0.933 59 K HN 0.735 nan 8.250 nan 0.000 0.477 60 L N 1.928 122.811 121.223 -0.568 0.000 2.577 60 L HA 0.292 4.632 4.340 0.000 0.000 0.225 60 L C 1.015 177.720 176.870 -0.276 0.000 1.053 60 L CA 0.372 55.022 54.840 -0.317 0.000 0.866 60 L CB 0.695 42.614 42.059 -0.234 0.000 1.132 60 L HN 1.013 nan 8.230 nan 0.000 0.486 61 G N -1.476 107.089 108.800 -0.392 0.000 2.403 61 G HA2 0.062 4.022 3.960 0.000 0.000 0.223 61 G HA3 0.062 4.022 3.960 0.000 0.000 0.223 61 G C -2.062 172.630 174.900 -0.347 0.000 1.287 61 G CA -0.671 44.304 45.100 -0.209 0.000 0.982 61 G HN -0.192 nan 8.290 nan 0.000 0.471 62 Y N -0.304 119.938 120.300 -0.097 0.000 2.553 62 Y HA 0.629 5.179 4.550 -0.000 0.000 0.347 62 Y C 0.558 176.420 175.900 -0.062 0.000 1.019 62 Y CA -1.075 56.987 58.100 -0.063 0.000 1.032 62 Y CB 1.754 40.198 38.460 -0.026 0.000 1.284 62 Y HN 0.426 nan 8.280 nan 0.000 0.466 63 I N 2.573 123.200 120.570 0.094 0.000 2.683 63 I HA 0.063 4.233 4.170 0.000 0.000 0.286 63 I C 0.876 176.998 176.117 0.008 0.000 1.175 63 I CA -0.119 61.182 61.300 0.002 0.000 1.429 63 I CB -0.145 37.851 38.000 -0.006 0.000 1.371 63 I HN 0.775 nan 8.210 nan 0.000 0.569 64 A N 6.952 129.722 122.820 -0.083 0.000 2.587 64 A HA -0.093 4.227 4.320 0.000 0.000 0.233 64 A C 1.674 179.180 177.584 -0.130 0.000 1.049 64 A CA 0.153 52.118 52.037 -0.120 0.000 0.754 64 A CB -0.122 18.675 19.000 -0.339 0.000 0.977 64 A HN 0.872 nan 8.150 nan 0.000 0.509 65 R N 0.947 121.456 120.500 0.015 0.000 2.105 65 R HA -0.188 4.152 4.340 0.000 0.000 0.239 65 R C 1.297 177.641 176.300 0.073 0.000 1.135 65 R CA 2.352 58.487 56.100 0.059 0.000 0.967 65 R CB -0.385 29.974 30.300 0.098 0.000 0.861 65 R HN 1.012 nan 8.270 nan 0.000 0.442 66 Y N -1.460 118.865 120.300 0.041 0.000 2.502 66 Y HA 0.250 4.800 4.550 -0.000 0.000 0.295 66 Y C 0.732 176.664 175.900 0.054 0.000 1.193 66 Y CA -0.118 58.005 58.100 0.038 0.000 1.295 66 Y CB -0.129 38.348 38.460 0.029 0.000 1.059 66 Y HN 0.048 nan 8.280 nan 0.000 0.514 67 Q N -0.421 119.190 119.800 -0.316 0.000 2.140 67 Q HA 0.153 4.493 4.340 0.000 0.000 0.227 67 Q C 0.902 176.928 176.000 0.044 0.000 0.798 67 Q CA -0.139 55.561 55.803 -0.171 0.000 0.987 67 Q CB 0.261 28.815 28.738 -0.307 0.000 1.161 67 Q HN 0.593 nan 8.270 nan 0.000 0.480 68 N N 1.133 119.849 118.700 0.026 0.000 2.004 68 N HA -0.280 4.460 4.740 0.000 0.000 0.196 68 N C 1.600 177.162 175.510 0.086 0.000 1.064 68 N CA 1.429 54.533 53.050 0.091 0.000 0.855 68 N CB 0.065 38.592 38.487 0.066 0.000 1.056 68 N HN 0.050 nan 8.380 nan 0.000 0.423 69 Q N 1.054 120.872 119.800 0.030 0.000 2.066 69 Q HA -0.202 4.138 4.340 0.000 0.000 0.216 69 Q C -1.067 174.891 176.000 -0.070 0.000 1.035 69 Q CA 2.665 58.464 55.803 -0.007 0.000 0.897 69 Q CB -1.338 27.391 28.738 -0.015 0.000 1.010 69 Q HN 0.287 nan 8.270 nan 0.000 0.416 70 P HA -0.195 nan 4.420 nan 0.000 0.216 70 P C 0.709 177.769 177.300 -0.400 0.000 1.157 70 P CA 1.909 64.782 63.100 -0.379 0.000 0.880 70 P CB -0.250 31.061 31.700 -0.648 0.000 0.791 71 Y N -0.957 119.338 120.300 -0.009 0.000 2.286 71 Y HA 0.103 4.653 4.550 -0.000 0.000 0.293 71 Y C 2.607 178.517 175.900 0.017 0.000 1.124 71 Y CA 0.729 58.829 58.100 0.000 0.000 1.178 71 Y CB -1.572 36.885 38.460 -0.006 0.000 1.010 71 Y HN -0.124 nan 8.280 nan 0.000 0.536 72 A N -0.125 122.782 122.820 0.144 0.000 1.908 72 A HA -0.211 4.109 4.320 0.000 0.000 0.218 72 A C 2.274 179.896 177.584 0.063 0.000 1.181 72 A CA 2.398 54.497 52.037 0.103 0.000 0.627 72 A CB -1.282 17.768 19.000 0.084 0.000 0.818 72 A HN 0.420 nan 8.150 nan 0.000 0.445 73 T N 0.456 115.027 114.554 0.027 0.000 2.674 73 T HA -0.117 4.233 4.350 0.000 0.000 0.265 73 T C 1.833 176.545 174.700 0.021 0.000 1.039 73 T CA 1.536 63.642 62.100 0.010 0.000 1.150 73 T CB -0.446 68.408 68.868 -0.023 0.000 0.864 73 T HN 0.376 nan 8.240 nan 0.000 0.427 74 L N 0.301 121.538 121.223 0.023 0.000 1.990 74 L HA -0.171 4.169 4.340 0.000 0.000 0.213 74 L C 2.758 179.665 176.870 0.062 0.000 1.072 74 L CA 1.612 56.478 54.840 0.043 0.000 0.755 74 L CB -0.545 41.555 42.059 0.068 0.000 0.889 74 L HN 0.305 nan 8.230 nan 0.000 0.432 75 M N -0.777 118.873 119.600 0.083 0.000 2.149 75 M HA -0.226 4.254 4.480 0.000 0.000 0.261 75 M C 1.606 177.941 176.300 0.058 0.000 1.064 75 M CA 1.489 56.837 55.300 0.080 0.000 1.102 75 M CB -0.469 32.188 32.600 0.095 0.000 1.369 75 M HN 0.199 nan 8.290 nan 0.000 0.408 76 D N 0.139 120.569 120.400 0.051 0.000 2.312 76 D HA -0.086 4.554 4.640 0.000 0.000 0.211 76 D C 0.928 177.247 176.300 0.030 0.000 0.964 76 D CA 0.979 55.002 54.000 0.039 0.000 0.877 76 D CB -0.053 40.768 40.800 0.034 0.000 0.924 76 D HN 0.496 nan 8.370 nan 0.000 0.515 77 Q N -0.507 119.312 119.800 0.031 0.000 2.268 77 Q HA 0.369 4.709 4.340 0.000 0.000 0.289 77 Q C 0.705 176.722 176.000 0.029 0.000 0.893 77 Q CA -0.104 55.714 55.803 0.025 0.000 1.057 77 Q CB 0.920 29.669 28.738 0.019 0.000 1.173 77 Q HN 0.157 nan 8.270 nan 0.000 0.449 78 G N 0.828 109.647 108.800 0.033 0.000 2.168 78 G HA2 -0.246 3.714 3.960 0.000 0.000 0.263 78 G HA3 -0.246 3.714 3.960 0.000 0.000 0.263 78 G C 0.099 175.026 174.900 0.044 0.000 0.977 78 G CA 0.007 45.127 45.100 0.034 0.000 0.659 78 G HN 0.280 nan 8.290 nan 0.000 0.533 79 Q N 0.066 119.898 119.800 0.054 0.000 2.259 79 Q HA 0.499 4.839 4.340 0.000 0.000 0.249 79 Q C 0.639 176.692 176.000 0.088 0.000 0.914 79 Q CA -0.188 55.657 55.803 0.070 0.000 0.904 79 Q CB 0.783 29.564 28.738 0.073 0.000 1.213 79 Q HN 0.606 nan 8.270 nan 0.000 0.428 80 R N 2.029 122.591 120.500 0.103 0.000 2.202 80 R HA 0.564 4.904 4.340 0.000 0.000 0.334 80 R C -0.153 176.263 176.300 0.194 0.000 1.036 80 R CA -0.187 55.989 56.100 0.127 0.000 0.878 80 R CB 0.570 30.935 30.300 0.109 0.000 1.067 80 R HN 0.376 nan 8.270 nan 0.000 0.457 81 L N 3.503 124.848 121.223 0.203 0.000 2.323 81 L HA 0.689 5.029 4.340 0.000 0.000 0.265 81 L C -0.757 176.303 176.870 0.317 0.000 1.012 81 L CA -1.372 53.605 54.840 0.228 0.000 0.820 81 L CB 1.436 43.580 42.059 0.141 0.000 1.334 81 L HN 0.627 nan 8.230 nan 0.000 0.427 82 Y N -0.837 119.523 120.300 0.099 0.000 2.713 82 Y HA 0.839 5.389 4.550 -0.000 0.000 0.335 82 Y C -0.746 175.222 175.900 0.113 0.000 1.222 82 Y CA -1.175 56.972 58.100 0.079 0.000 1.061 82 Y CB 1.284 39.778 38.460 0.056 0.000 1.314 82 Y HN 0.558 nan 8.280 nan 0.000 0.453 83 G N 1.200 110.068 108.800 0.112 0.000 2.574 83 G HA2 0.694 4.654 3.960 0.000 0.000 0.299 83 G HA3 0.694 4.654 3.960 0.000 0.000 0.299 83 G C -2.020 172.950 174.900 0.116 0.000 1.298 83 G CA -1.061 44.060 45.100 0.035 0.000 0.952 83 G HN 0.542 nan 8.290 nan 0.000 0.477 84 I N 1.245 121.887 120.570 0.120 0.000 2.433 84 I HA 0.248 4.418 4.170 0.000 0.000 0.292 84 I C 0.342 176.506 176.117 0.078 0.000 1.001 84 I CA -0.889 60.477 61.300 0.111 0.000 1.119 84 I CB 1.651 39.737 38.000 0.144 0.000 1.289 84 I HN 0.097 nan 8.210 nan 0.000 0.438 85 V N 6.503 126.449 119.914 0.053 0.000 2.458 85 V HA 0.020 4.140 4.120 0.000 0.000 0.287 85 V C 1.466 177.584 176.094 0.041 0.000 1.009 85 V CA 0.631 62.950 62.300 0.032 0.000 1.091 85 V CB 0.440 32.277 31.823 0.023 0.000 0.960 85 V HN 1.006 nan 8.190 nan 0.000 0.476 86 T N 1.814 116.388 114.554 0.034 0.000 3.000 86 T HA 0.257 4.607 4.350 0.000 0.000 0.248 86 T C 0.245 174.970 174.700 0.043 0.000 1.034 86 T CA -0.029 62.097 62.100 0.043 0.000 1.060 86 T CB 0.498 69.391 68.868 0.041 0.000 0.983 86 T HN 0.309 nan 8.240 nan 0.000 0.482 87 V N 1.741 121.679 119.914 0.039 0.000 2.733 87 V HA 0.770 4.890 4.120 0.000 0.000 0.306 87 V C -1.665 174.464 176.094 0.058 0.000 1.084 87 V CA -0.986 61.355 62.300 0.068 0.000 0.905 87 V CB 2.089 33.985 31.823 0.123 0.000 1.010 87 V HN 0.424 nan 8.190 nan 0.000 0.424 88 L N 3.621 124.886 121.223 0.069 0.000 2.493 88 L HA 0.742 5.082 4.340 0.000 0.000 0.265 88 L C -1.562 175.347 176.870 0.065 0.000 0.954 88 L CA 0.095 54.967 54.840 0.053 0.000 0.844 88 L CB 2.183 44.257 42.059 0.025 0.000 1.302 88 L HN 0.741 nan 8.230 nan 0.000 0.405 89 D N 3.456 123.902 120.400 0.077 0.000 2.402 89 D HA 0.202 4.842 4.640 0.000 0.000 0.252 89 D C 0.286 176.611 176.300 0.042 0.000 1.294 89 D CA -0.256 53.781 54.000 0.062 0.000 0.948 89 D CB 1.491 42.340 40.800 0.081 0.000 1.202 89 D HN 0.587 nan 8.370 nan 0.000 0.561 90 Q N 1.836 121.649 119.800 0.021 0.000 2.014 90 Q HA -0.232 4.108 4.340 0.000 0.000 0.207 90 Q C 1.587 177.590 176.000 0.005 0.000 0.993 90 Q CA 1.657 57.465 55.803 0.008 0.000 0.850 90 Q CB -0.082 28.658 28.738 0.003 0.000 0.916 90 Q HN 0.660 nan 8.270 nan 0.000 0.417 91 Q N 0.491 120.294 119.800 0.005 0.000 2.030 91 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 91 Q C 1.812 177.813 176.000 0.002 0.000 0.986 91 Q CA 1.417 57.220 55.803 -0.001 0.000 0.843 91 Q CB 0.050 28.787 28.738 -0.002 0.000 0.904 91 Q HN 0.287 nan 8.270 nan 0.000 0.420 92 K N 0.160 120.569 120.400 0.014 0.000 2.486 92 K HA -0.043 4.277 4.320 0.000 0.000 0.194 92 K C -0.062 176.564 176.600 0.044 0.000 1.033 92 K CA 0.288 56.590 56.287 0.024 0.000 1.004 92 K CB 0.237 32.752 32.500 0.025 0.000 0.798 92 K HN 0.244 nan 8.250 nan 0.000 0.495 93 Q N 0.022 119.842 119.800 0.034 0.000 2.457 93 Q HA -0.229 4.111 4.340 0.000 0.000 0.283 93 Q C -0.609 175.418 176.000 0.046 0.000 1.234 93 Q CA 0.532 56.345 55.803 0.018 0.000 0.877 93 Q CB -2.017 26.710 28.738 -0.018 0.000 1.250 93 Q HN 0.452 nan 8.270 nan 0.000 0.481 94 H N 0.202 119.263 119.070 -0.015 0.000 2.527 94 H HA 0.607 5.163 4.556 0.000 0.000 0.321 94 H C -0.952 174.372 175.328 -0.007 0.000 1.087 94 H CA -0.578 55.467 56.048 -0.006 0.000 1.337 94 H CB 0.945 30.706 29.762 -0.001 0.000 1.440 94 H HN 0.215 nan 8.280 nan 0.000 0.490 95 L N 4.138 125.110 121.223 -0.419 0.000 2.493 95 L HA 0.450 4.790 4.340 0.000 0.000 0.265 95 L C -1.468 175.232 176.870 -0.284 0.000 0.954 95 L CA -0.258 54.437 54.840 -0.242 0.000 0.844 95 L CB 2.034 44.009 42.059 -0.140 0.000 1.302 95 L HN 0.819 nan 8.230 nan 0.000 0.405 96 E N 4.753 124.860 120.200 -0.155 0.000 2.317 96 E HA 0.766 5.116 4.350 0.000 0.000 0.270 96 E C -1.540 175.027 176.600 -0.055 0.000 0.885 96 E CA -0.755 55.583 56.400 -0.104 0.000 0.760 96 E CB 2.616 32.290 29.700 -0.043 0.000 1.227 96 E HN 0.551 nan 8.360 nan 0.000 0.434 97 L N 1.079 122.264 121.223 -0.063 0.000 2.327 97 L HA 0.628 4.968 4.340 0.000 0.000 0.258 97 L C -0.846 175.991 176.870 -0.054 0.000 1.024 97 L CA -1.304 53.510 54.840 -0.044 0.000 0.825 97 L CB 1.486 43.508 42.059 -0.061 0.000 1.386 97 L HN 0.427 nan 8.230 nan 0.000 0.417 98 M N 2.193 121.785 119.600 -0.013 0.000 2.167 98 M HA 0.524 5.004 4.480 0.000 0.000 0.333 98 M C -1.530 174.721 176.300 -0.081 0.000 1.030 98 M CA -0.427 54.840 55.300 -0.056 0.000 0.963 98 M CB 1.052 33.675 32.600 0.038 0.000 1.589 98 M HN 0.322 nan 8.290 nan 0.000 0.431 99 L N 5.466 126.543 121.223 -0.242 0.000 2.350 99 L HA 0.577 4.917 4.340 0.000 0.000 0.275 99 L C -1.245 175.405 176.870 -0.366 0.000 1.099 99 L CA 0.604 55.283 54.840 -0.268 0.000 0.808 99 L CB 0.892 42.688 42.059 -0.438 0.000 1.149 99 L HN 0.753 nan 8.230 nan 0.000 0.442 100 W N 2.821 123.854 121.300 -0.446 0.000 2.882 100 W HA 0.704 5.364 4.660 -0.000 0.000 0.345 100 W C -0.298 176.078 176.519 -0.238 0.000 1.125 100 W CA -0.730 56.364 57.345 -0.418 0.000 1.167 100 W CB 1.333 30.334 29.460 -0.767 0.000 1.431 100 W HN 0.273 nan 8.180 nan 0.000 0.543 101 R N 2.315 122.927 120.500 0.186 0.000 2.513 101 R HA 0.555 4.895 4.340 0.000 0.000 0.301 101 R C -1.267 175.188 176.300 0.258 0.000 0.968 101 R CA -0.627 55.592 56.100 0.199 0.000 0.872 101 R CB 1.007 31.382 30.300 0.124 0.000 1.177 101 R HN 0.639 nan 8.270 nan 0.000 0.444 102 L N 3.918 125.297 121.223 0.259 0.000 2.369 102 L HA 0.184 4.524 4.340 0.000 0.000 0.279 102 L C 0.560 177.512 176.870 0.136 0.000 1.108 102 L CA -0.080 54.884 54.840 0.206 0.000 0.852 102 L CB 0.818 42.974 42.059 0.161 0.000 1.169 102 L HN 0.689 nan 8.230 nan 0.000 0.452 103 E N 0.000 120.274 120.200 0.123 0.000 2.725 103 E HA 0.000 4.350 4.350 0.000 0.000 0.291 103 E CA 0.000 56.453 56.400 0.088 0.000 0.976 103 E CB 0.000 29.751 29.700 0.085 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440