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 1dvf_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIQLTQSPSS LSASLGDRVT IScRASQDIS NYLNWYQQKP DGTVKLLIYY DATA SEQUENCE TSRLHSGVPS RFSGSGSGTD YSLTISNLEQ EDIATYFcQQ GNTLPWTFGG DATA SEQUENCE GTKLEIK 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 0.000 176.315 176.300 0.025 0.000 2.045 1 D CA 0.000 54.008 54.000 0.014 0.000 0.868 1 D CB 0.000 40.808 40.800 0.013 0.000 0.688 2 I N 2.032 122.621 120.570 0.032 0.000 2.379 2 I HA 0.182 4.361 4.170 0.015 0.000 0.290 2 I C 0.166 176.306 176.117 0.039 0.000 1.063 2 I CA -0.168 61.155 61.300 0.037 0.000 1.351 2 I CB 0.920 38.945 38.000 0.043 0.000 1.410 2 I HN 0.350 nan 8.210 nan 0.000 0.505 3 Q N 6.015 125.840 119.800 0.041 0.000 2.241 3 Q HA 0.571 4.920 4.340 0.015 0.000 0.254 3 Q C -1.000 175.029 176.000 0.048 0.000 0.917 3 Q CA -0.362 55.470 55.803 0.047 0.000 0.919 3 Q CB 2.275 31.042 28.738 0.049 0.000 1.237 3 Q HN 0.550 nan 8.270 nan 0.000 0.434 4 L N 2.149 123.403 121.223 0.053 0.000 2.296 4 L HA 0.505 4.854 4.340 0.015 0.000 0.286 4 L C -0.556 176.358 176.870 0.073 0.000 1.023 4 L CA -0.571 54.299 54.840 0.049 0.000 0.812 4 L CB 1.755 43.825 42.059 0.019 0.000 1.223 4 L HN 0.575 nan 8.230 nan 0.000 0.421 5 T N 2.742 117.342 114.554 0.076 0.000 2.770 5 T HA 0.329 4.688 4.350 0.015 0.000 0.283 5 T C -0.394 174.366 174.700 0.101 0.000 0.988 5 T CA -0.467 61.684 62.100 0.085 0.000 0.957 5 T CB 1.521 70.433 68.868 0.075 0.000 0.930 5 T HN 0.466 nan 8.240 nan 0.000 0.443 6 Q N 2.157 122.026 119.800 0.114 0.000 2.293 6 Q HA 0.623 4.972 4.340 0.015 0.000 0.261 6 Q C -0.646 175.425 176.000 0.119 0.000 0.960 6 Q CA -0.601 55.287 55.803 0.142 0.000 0.882 6 Q CB 1.439 30.273 28.738 0.161 0.000 1.275 6 Q HN 0.833 nan 8.270 nan 0.000 0.445 7 S N 2.845 118.618 115.700 0.121 0.000 2.556 7 S HA 0.705 5.184 4.470 0.015 0.000 0.271 7 S C -2.818 171.828 174.600 0.076 0.000 1.135 7 S CA -1.267 56.983 58.200 0.084 0.000 0.858 7 S CB 2.088 65.327 63.200 0.065 0.000 1.114 7 S HN 0.374 nan 8.310 nan 0.000 0.468 8 P HA 0.226 nan 4.420 nan 0.000 0.277 8 P C 0.749 178.078 177.300 0.048 0.000 1.276 8 P CA -0.345 62.780 63.100 0.041 0.000 0.788 8 P CB 0.675 32.389 31.700 0.023 0.000 1.114 9 S N -2.004 113.720 115.700 0.040 0.000 2.503 9 S HA 0.143 4.622 4.470 0.015 0.000 0.217 9 S C 0.752 175.369 174.600 0.029 0.000 0.999 9 S CA 0.310 58.533 58.200 0.038 0.000 0.914 9 S CB -0.254 62.970 63.200 0.039 0.000 0.782 9 S HN 0.602 nan 8.310 nan 0.000 0.520 10 S N -0.278 115.438 115.700 0.027 0.000 2.567 10 S HA 0.699 5.178 4.470 0.015 0.000 0.270 10 S C -2.020 172.591 174.600 0.019 0.000 1.152 10 S CA -0.492 57.722 58.200 0.024 0.000 0.835 10 S CB 1.141 64.355 63.200 0.023 0.000 1.115 10 S HN 1.103 nan 8.310 nan 0.000 0.459 11 L N -0.390 120.844 121.223 0.018 0.000 2.940 11 L HA 0.924 5.273 4.340 0.015 0.000 0.270 11 L C -1.210 175.664 176.870 0.008 0.000 1.030 11 L CA -0.479 54.365 54.840 0.008 0.000 0.928 11 L CB 1.249 43.306 42.059 -0.003 0.000 1.506 11 L HN 0.451 nan 8.230 nan 0.000 0.405 12 S N -0.293 115.407 115.700 -0.000 0.000 2.541 12 S HA 1.023 5.502 4.470 0.015 0.000 0.280 12 S C -0.593 174.000 174.600 -0.012 0.000 1.112 12 S CA 0.084 58.284 58.200 -0.001 0.000 0.925 12 S CB 1.720 64.921 63.200 0.001 0.000 1.067 12 S HN 1.254 nan 8.310 nan 0.000 0.479 13 A N 1.817 124.628 122.820 -0.015 0.000 2.583 13 A HA 0.966 5.295 4.320 0.015 0.000 0.299 13 A C -0.951 176.620 177.584 -0.022 0.000 1.258 13 A CA -0.660 51.362 52.037 -0.026 0.000 0.682 13 A CB 1.127 20.101 19.000 -0.043 0.000 1.332 13 A HN 0.637 nan 8.150 nan 0.000 0.485 14 S N -0.977 114.706 115.700 -0.028 0.000 2.667 14 S HA 0.616 5.095 4.470 0.015 0.000 0.292 14 S C -0.731 173.851 174.600 -0.031 0.000 1.126 14 S CA -0.648 57.538 58.200 -0.023 0.000 0.881 14 S CB 1.150 64.338 63.200 -0.020 0.000 1.132 14 S HN 0.621 nan 8.310 nan 0.000 0.492 15 L N 2.050 123.259 121.223 -0.024 0.000 2.601 15 L HA 0.256 4.605 4.340 0.015 0.000 0.277 15 L C 1.528 178.377 176.870 -0.036 0.000 1.219 15 L CA 0.990 55.814 54.840 -0.027 0.000 0.915 15 L CB -0.560 41.489 42.059 -0.017 0.000 1.160 15 L HN 1.161 nan 8.230 nan 0.000 0.494 16 G N 1.582 110.353 108.800 -0.049 0.000 2.213 16 G HA2 -0.222 3.747 3.960 0.015 0.000 0.236 16 G HA3 -0.222 3.747 3.960 0.015 0.000 0.236 16 G C 0.218 175.079 174.900 -0.065 0.000 0.991 16 G CA -0.149 44.919 45.100 -0.054 0.000 0.629 16 G HN 0.599 nan 8.290 nan 0.000 0.517 17 D N 0.018 120.378 120.400 -0.067 0.000 2.384 17 D HA 0.487 5.136 4.640 0.015 0.000 0.244 17 D C 0.791 177.030 176.300 -0.101 0.000 1.251 17 D CA 0.051 54.006 54.000 -0.074 0.000 0.961 17 D CB 0.544 41.304 40.800 -0.066 0.000 1.116 17 D HN 0.443 nan 8.370 nan 0.000 0.484 18 R N 0.499 120.939 120.500 -0.101 0.000 2.439 18 R HA 0.486 4.835 4.340 0.015 0.000 0.310 18 R C -1.117 175.109 176.300 -0.123 0.000 0.955 18 R CA -0.674 55.352 56.100 -0.125 0.000 0.853 18 R CB 0.903 31.140 30.300 -0.106 0.000 1.171 18 R HN 0.267 nan 8.270 nan 0.000 0.449 19 V N 0.281 120.100 119.914 -0.159 0.000 2.960 19 V HA 0.741 4.870 4.120 0.015 0.000 0.315 19 V C -0.698 175.289 176.094 -0.178 0.000 1.087 19 V CA -0.536 61.673 62.300 -0.152 0.000 0.982 19 V CB 2.156 33.883 31.823 -0.159 0.000 1.039 19 V HN 0.719 nan 8.190 nan 0.000 0.437 20 T N 4.394 118.861 114.554 -0.146 0.000 2.937 20 T HA 0.681 5.040 4.350 0.015 0.000 0.297 20 T C -0.616 174.012 174.700 -0.119 0.000 0.991 20 T CA -0.060 61.953 62.100 -0.146 0.000 0.990 20 T CB 1.051 69.860 68.868 -0.099 0.000 0.991 20 T HN 0.679 nan 8.240 nan 0.000 0.440 21 I N 2.122 122.597 120.570 -0.158 0.000 2.441 21 I HA 0.533 4.712 4.170 0.015 0.000 0.295 21 I C 0.312 176.469 176.117 0.067 0.000 0.994 21 I CA -0.647 60.618 61.300 -0.059 0.000 1.144 21 I CB 1.969 39.906 38.000 -0.104 0.000 1.314 21 I HN 0.472 nan 8.210 nan 0.000 0.445 22 S N 4.883 120.678 115.700 0.159 0.000 2.509 22 S HA 0.601 5.080 4.470 0.015 0.000 0.297 22 S C -1.034 173.756 174.600 0.316 0.000 1.118 22 S CA -0.439 57.892 58.200 0.218 0.000 1.074 22 S CB 1.283 64.554 63.200 0.119 0.000 1.038 22 S HN 0.767 nan 8.310 nan 0.000 0.498 23 c N 5.435 124.237 118.600 0.336 0.000 2.481 23 c HA 0.746 5.325 4.570 0.015 0.000 0.324 23 c C -1.114 173.100 174.090 0.207 0.000 1.170 23 c CA -0.574 55.895 56.329 0.233 0.000 1.361 23 c CB 0.143 42.705 42.510 0.087 0.000 1.977 23 c HN 1.056 nan 8.230 nan 0.000 0.459 24 R N 4.143 124.730 120.500 0.144 0.000 2.513 24 R HA 0.705 5.054 4.340 0.015 0.000 0.301 24 R C -0.351 176.014 176.300 0.108 0.000 0.968 24 R CA -0.228 55.954 56.100 0.136 0.000 0.872 24 R CB 1.892 32.248 30.300 0.094 0.000 1.177 24 R HN 0.868 nan 8.270 nan 0.000 0.444 25 A N 1.172 124.068 122.820 0.127 0.000 2.340 25 A HA 0.218 4.547 4.320 0.015 0.000 0.268 25 A C 1.116 178.745 177.584 0.075 0.000 1.100 25 A CA -0.380 51.711 52.037 0.091 0.000 0.803 25 A CB 0.657 19.721 19.000 0.107 0.000 1.043 25 A HN 0.901 nan 8.150 nan 0.000 0.488 26 S N 0.631 116.366 115.700 0.059 0.000 2.547 26 S HA 0.051 4.530 4.470 0.015 0.000 0.235 26 S C 0.488 175.119 174.600 0.051 0.000 0.980 26 S CA 0.969 59.199 58.200 0.050 0.000 0.941 26 S CB -0.646 62.580 63.200 0.043 0.000 0.763 26 S HN 0.951 nan 8.310 nan 0.000 0.532 27 Q N -0.953 118.885 119.800 0.062 0.000 2.687 27 Q HA 0.424 4.773 4.340 0.015 0.000 0.295 27 Q C -1.909 174.142 176.000 0.084 0.000 0.920 27 Q CA -1.111 54.729 55.803 0.063 0.000 0.766 27 Q CB 0.058 28.828 28.738 0.053 0.000 1.467 27 Q HN -0.009 nan 8.270 nan 0.000 0.415 28 D N 1.229 121.679 120.400 0.083 0.000 2.493 28 D HA 0.054 4.703 4.640 0.015 0.000 0.240 28 D C 0.442 176.817 176.300 0.125 0.000 1.142 28 D CA 0.176 54.239 54.000 0.106 0.000 0.872 28 D CB 0.702 41.553 40.800 0.084 0.000 1.173 28 D HN 0.633 nan 8.370 nan 0.000 0.467 29 I N -0.648 120.019 120.570 0.161 0.000 4.081 29 I HA 0.174 4.353 4.170 0.015 0.000 0.333 29 I C 0.177 176.404 176.117 0.184 0.000 1.413 29 I CA -0.570 60.817 61.300 0.145 0.000 1.110 29 I CB -0.126 37.902 38.000 0.046 0.000 1.082 29 I HN 0.141 nan 8.210 nan 0.000 0.402 30 S N 2.728 118.522 115.700 0.157 0.000 3.486 30 S HA -0.282 4.197 4.470 0.015 0.000 0.371 30 S C 0.575 175.075 174.600 -0.166 0.000 1.001 30 S CA 1.366 59.605 58.200 0.067 0.000 1.164 30 S CB -1.843 61.438 63.200 0.136 0.000 0.911 30 S HN 0.966 nan 8.310 nan 0.000 0.472 31 N N -2.879 115.760 118.700 -0.102 0.000 2.965 31 N HA -0.203 4.546 4.740 0.015 0.000 0.232 31 N C -0.490 174.738 175.510 -0.470 0.000 0.913 31 N CA 1.434 54.293 53.050 -0.318 0.000 0.981 31 N CB -1.372 36.788 38.487 -0.545 0.000 1.077 31 N HN 0.653 nan 8.380 nan 0.000 0.589 32 Y N 0.977 121.205 120.300 -0.120 0.000 2.734 32 Y HA 0.294 4.850 4.550 0.010 0.000 0.353 32 Y C 0.422 176.160 175.900 -0.271 0.000 1.244 32 Y CA 0.090 58.152 58.100 -0.064 0.000 1.950 32 Y CB 0.133 38.572 38.460 -0.034 0.000 2.028 32 Y HN 0.152 nan 8.280 nan 0.000 0.421 33 L N 2.904 123.956 121.223 -0.286 0.000 2.381 33 L HA 0.528 4.877 4.340 0.015 0.000 0.274 33 L C -1.352 175.334 176.870 -0.308 0.000 0.988 33 L CA -0.389 54.177 54.840 -0.457 0.000 0.824 33 L CB 1.469 42.995 42.059 -0.887 0.000 1.263 33 L HN 0.375 nan 8.230 nan 0.000 0.410 34 N N 3.784 122.275 118.700 -0.349 0.000 2.335 34 N HA 0.475 5.224 4.740 0.015 0.000 0.304 34 N C -1.568 173.672 175.510 -0.449 0.000 1.135 34 N CA -0.238 52.647 53.050 -0.274 0.000 0.817 34 N CB 1.770 40.113 38.487 -0.241 0.000 1.294 34 N HN 0.482 nan 8.380 nan 0.000 0.497 35 W N 0.709 121.830 121.300 -0.300 0.000 2.702 35 W HA 0.472 5.142 4.660 0.015 0.000 0.331 35 W C -0.729 175.553 176.519 -0.395 0.000 1.049 35 W CA -0.486 56.759 57.345 -0.167 0.000 1.230 35 W CB 1.053 30.499 29.460 -0.023 0.000 1.408 35 W HN 0.367 nan 8.180 nan 0.000 0.492 36 Y N 1.042 121.616 120.300 0.458 0.000 2.524 36 Y HA 0.403 4.962 4.550 0.015 0.000 0.344 36 Y C -0.156 175.904 175.900 0.266 0.000 1.012 36 Y CA -1.368 56.914 58.100 0.304 0.000 1.068 36 Y CB 2.173 40.798 38.460 0.275 0.000 1.249 36 Y HN 0.283 nan 8.280 nan 0.000 0.468 37 Q N 2.466 122.394 119.800 0.214 0.000 2.330 37 Q HA 0.318 4.667 4.340 0.015 0.000 0.269 37 Q C -1.464 174.530 176.000 -0.009 0.000 1.022 37 Q CA -0.875 54.868 55.803 -0.101 0.000 0.796 37 Q CB 1.762 30.403 28.738 -0.160 0.000 1.271 37 Q HN 0.794 nan 8.270 nan 0.000 0.450 38 Q N 4.947 124.724 119.800 -0.039 0.000 2.413 38 Q HA 0.266 4.615 4.340 0.015 0.000 0.258 38 Q C -0.824 175.165 176.000 -0.018 0.000 1.037 38 Q CA -0.699 55.130 55.803 0.043 0.000 0.764 38 Q CB 0.906 29.759 28.738 0.192 0.000 1.217 38 Q HN 0.452 nan 8.270 nan 0.000 0.490 39 K N 3.333 123.724 120.400 -0.016 0.000 2.285 39 K HA 0.027 4.356 4.320 0.015 0.000 0.255 39 K C -1.837 174.768 176.600 0.008 0.000 1.000 39 K CA -1.166 55.117 56.287 -0.007 0.000 0.887 39 K CB 0.243 32.749 32.500 0.010 0.000 0.997 39 K HN 0.467 nan 8.250 nan 0.000 0.510 40 P HA -0.121 nan 4.420 nan 0.000 0.225 40 P C 0.262 177.572 177.300 0.016 0.000 1.148 40 P CA 1.104 64.215 63.100 0.018 0.000 0.779 40 P CB 0.119 31.831 31.700 0.021 0.000 0.780 41 D N -2.076 118.332 120.400 0.014 0.000 2.340 41 D HA 0.086 4.735 4.640 0.015 0.000 0.220 41 D C 1.508 177.811 176.300 0.005 0.000 1.039 41 D CA 0.668 54.674 54.000 0.010 0.000 0.866 41 D CB -0.754 40.053 40.800 0.010 0.000 0.913 41 D HN 0.208 nan 8.370 nan 0.000 0.523 42 G N -0.598 108.205 108.800 0.005 0.000 2.232 42 G HA2 -0.258 3.711 3.960 0.015 0.000 0.226 42 G HA3 -0.258 3.711 3.960 0.015 0.000 0.226 42 G C 0.528 175.421 174.900 -0.010 0.000 0.996 42 G CA 0.108 45.205 45.100 -0.005 0.000 0.626 42 G HN 0.444 nan 8.290 nan 0.000 0.509 43 T N 1.207 115.760 114.554 -0.001 0.000 2.946 43 T HA 0.429 4.788 4.350 0.015 0.000 0.311 43 T C 0.239 174.943 174.700 0.007 0.000 1.063 43 T CA 0.702 62.803 62.100 0.002 0.000 1.139 43 T CB 2.037 70.913 68.868 0.012 0.000 0.994 43 T HN 0.644 nan 8.240 nan 0.000 0.547 44 V N 4.312 124.231 119.914 0.008 0.000 2.735 44 V HA 0.566 4.695 4.120 0.015 0.000 0.310 44 V C -0.248 175.893 176.094 0.078 0.000 1.061 44 V CA -0.856 61.464 62.300 0.033 0.000 0.913 44 V CB 2.146 33.951 31.823 -0.030 0.000 1.005 44 V HN 0.803 nan 8.190 nan 0.000 0.428 45 K N 3.229 123.711 120.400 0.137 0.000 2.477 45 K HA 0.616 4.945 4.320 0.015 0.000 0.255 45 K C -1.487 175.232 176.600 0.197 0.000 0.952 45 K CA -1.060 55.313 56.287 0.144 0.000 0.826 45 K CB 2.834 35.389 32.500 0.092 0.000 1.331 45 K HN 0.450 nan 8.250 nan 0.000 0.437 46 L N 3.344 124.616 121.223 0.081 0.000 2.295 46 L HA 0.182 4.531 4.340 0.015 0.000 0.288 46 L C 0.316 177.138 176.870 -0.079 0.000 1.079 46 L CA 0.192 54.969 54.840 -0.106 0.000 0.830 46 L CB -0.038 41.843 42.059 -0.296 0.000 1.200 46 L HN 0.730 nan 8.230 nan 0.000 0.438 47 L N 4.965 126.153 121.223 -0.058 0.000 2.071 47 L HA 0.190 4.540 4.340 0.015 0.000 0.201 47 L C 0.343 177.232 176.870 0.032 0.000 1.076 47 L CA 0.849 55.662 54.840 -0.044 0.000 0.755 47 L CB -0.075 41.907 42.059 -0.127 0.000 0.915 47 L HN 0.489 nan 8.230 nan 0.000 0.445 48 I N -1.748 118.850 120.570 0.046 0.000 2.769 48 I HA 0.306 4.485 4.170 0.015 0.000 0.298 48 I C -1.351 174.792 176.117 0.044 0.000 1.128 48 I CA -0.837 60.479 61.300 0.027 0.000 1.031 48 I CB 2.453 40.506 38.000 0.088 0.000 1.235 48 I HN -0.044 nan 8.210 nan 0.000 0.423 49 Y N 2.972 123.298 120.300 0.042 0.000 2.597 49 Y HA 0.544 5.102 4.550 0.014 0.000 0.340 49 Y C -0.442 175.531 175.900 0.123 0.000 1.097 49 Y CA -1.865 56.243 58.100 0.013 0.000 1.037 49 Y CB 0.394 38.836 38.460 -0.030 0.000 1.305 49 Y HN 0.559 nan 8.280 nan 0.000 0.463 50 Y N 2.066 122.401 120.300 0.059 0.000 3.477 50 Y HA -0.297 4.261 4.550 0.012 0.000 0.216 50 Y C 0.943 176.790 175.900 -0.088 0.000 1.296 50 Y CA 1.486 59.576 58.100 -0.017 0.000 1.535 50 Y CB -1.772 36.736 38.460 0.080 0.000 1.482 50 Y HN 1.169 nan 8.280 nan 0.000 0.597 51 T N -2.543 111.933 114.554 -0.130 0.000 13.229 51 T HA -0.322 4.038 4.350 0.015 0.000 0.418 51 T C 0.825 175.535 174.700 0.016 0.000 1.449 51 T CA 3.078 65.150 62.100 -0.047 0.000 2.373 51 T CB -1.619 67.194 68.868 -0.092 0.000 2.798 51 T HN 1.278 nan 8.240 nan 0.000 0.615 52 S N 0.566 116.217 115.700 -0.082 0.000 2.900 52 S HA 0.414 4.894 4.470 0.015 0.000 0.253 52 S C 0.052 174.569 174.600 -0.139 0.000 1.029 52 S CA -0.655 57.503 58.200 -0.070 0.000 1.096 52 S CB 0.578 63.747 63.200 -0.051 0.000 1.067 52 S HN 0.377 nan 8.310 nan 0.000 0.610 53 R N 1.901 122.225 120.500 -0.294 0.000 2.267 53 R HA 0.362 4.712 4.340 0.015 0.000 0.319 53 R C -0.453 175.563 176.300 -0.474 0.000 1.067 53 R CA -0.603 55.230 56.100 -0.445 0.000 0.936 53 R CB 0.303 30.133 30.300 -0.784 0.000 1.006 53 R HN 0.431 nan 8.270 nan 0.000 0.452 54 L N 3.764 124.879 121.223 -0.180 0.000 2.360 54 L HA 0.129 4.478 4.340 0.015 0.000 0.276 54 L C 0.970 177.894 176.870 0.090 0.000 1.121 54 L CA -0.125 54.690 54.840 -0.042 0.000 0.845 54 L CB 0.437 42.498 42.059 0.004 0.000 1.143 54 L HN 0.508 nan 8.230 nan 0.000 0.452 55 H N 3.417 122.529 119.070 0.070 0.000 2.732 55 H HA 0.082 4.647 4.556 0.015 0.000 0.351 55 H C 0.005 175.390 175.328 0.096 0.000 1.090 55 H CA -0.659 55.503 56.048 0.191 0.000 1.431 55 H CB 1.194 31.067 29.762 0.185 0.000 1.447 55 H HN 0.723 nan 8.280 nan 0.000 0.582 56 S N 2.418 117.917 115.700 -0.334 0.000 2.560 56 S HA 0.210 4.689 4.470 0.015 0.000 0.284 56 S C 1.265 175.697 174.600 -0.280 0.000 1.327 56 S CA 0.077 58.121 58.200 -0.260 0.000 1.055 56 S CB 0.925 64.000 63.200 -0.208 0.000 0.868 56 S HN 1.020 nan 8.310 nan 0.000 0.506 57 G N 0.736 109.468 108.800 -0.112 0.000 2.175 57 G HA2 -0.210 3.760 3.960 0.015 0.000 0.244 57 G HA3 -0.210 3.760 3.960 0.015 0.000 0.244 57 G C -0.074 174.819 174.900 -0.011 0.000 0.982 57 G CA -0.088 44.978 45.100 -0.058 0.000 0.641 57 G HN 1.191 nan 8.290 nan 0.000 0.527 58 V N 2.076 121.987 119.914 -0.006 0.000 2.398 58 V HA 0.517 4.646 4.120 0.015 0.000 0.286 58 V C -1.593 174.547 176.094 0.077 0.000 1.026 58 V CA -1.664 60.646 62.300 0.017 0.000 0.868 58 V CB 1.626 33.442 31.823 -0.012 0.000 0.982 58 V HN 0.129 nan 8.190 nan 0.000 0.443 59 P HA 0.092 nan 4.420 nan 0.000 0.267 59 P C 0.773 178.193 177.300 0.201 0.000 1.200 59 P CA -0.060 63.153 63.100 0.187 0.000 0.772 59 P CB 0.497 32.348 31.700 0.251 0.000 0.855 60 S N 2.116 117.878 115.700 0.104 0.000 2.603 60 S HA -0.128 4.351 4.470 0.015 0.000 0.229 60 S C 1.380 176.006 174.600 0.042 0.000 0.972 60 S CA 0.181 58.421 58.200 0.067 0.000 0.935 60 S CB -0.684 62.533 63.200 0.028 0.000 0.769 60 S HN 0.557 nan 8.310 nan 0.000 0.536 61 R N -0.014 120.507 120.500 0.034 0.000 2.236 61 R HA 0.172 4.521 4.340 0.015 0.000 0.208 61 R C -0.466 175.711 176.300 -0.204 0.000 1.036 61 R CA 0.236 56.270 56.100 -0.109 0.000 1.001 61 R CB -0.408 29.785 30.300 -0.177 0.000 0.896 61 R HN 0.386 nan 8.270 nan 0.000 0.464 62 F N 1.946 121.854 119.950 -0.070 0.000 2.404 62 F HA 0.284 4.820 4.527 0.015 0.000 0.345 62 F C 0.485 176.217 175.800 -0.114 0.000 1.110 62 F CA -0.315 57.620 58.000 -0.108 0.000 1.130 62 F CB 1.749 40.706 39.000 -0.071 0.000 1.129 62 F HN 0.026 nan 8.300 nan 0.000 0.500 63 S N 2.427 118.128 115.700 0.000 0.000 2.549 63 S HA 0.906 5.385 4.470 0.015 0.000 0.280 63 S C -0.706 173.838 174.600 -0.094 0.000 1.109 63 S CA -0.598 57.579 58.200 -0.039 0.000 0.905 63 S CB 1.850 65.016 63.200 -0.057 0.000 1.081 63 S HN 0.912 nan 8.310 nan 0.000 0.477 64 G N 0.984 109.753 108.800 -0.053 0.000 2.542 64 G HA2 0.690 4.659 3.960 0.015 0.000 0.311 64 G HA3 0.690 4.659 3.960 0.015 0.000 0.311 64 G C -0.705 174.216 174.900 0.035 0.000 1.298 64 G CA -0.417 44.675 45.100 -0.013 0.000 0.973 64 G HN 1.526 nan 8.290 nan 0.000 0.487 65 S N -0.025 115.727 115.700 0.086 0.000 2.638 65 S HA 0.977 5.456 4.470 0.015 0.000 0.274 65 S C -0.172 174.493 174.600 0.108 0.000 1.157 65 S CA -0.092 58.145 58.200 0.061 0.000 0.826 65 S CB 1.993 65.189 63.200 -0.007 0.000 1.139 65 S HN 2.408 nan 8.310 nan 0.000 0.474 66 G N -0.262 108.521 108.800 -0.028 0.000 2.352 66 G HA2 0.511 4.480 3.960 0.015 0.000 0.302 66 G HA3 0.511 4.480 3.960 0.015 0.000 0.302 66 G C -1.046 173.602 174.900 -0.421 0.000 1.370 66 G CA 0.047 44.935 45.100 -0.354 0.000 0.918 66 G HN 1.750 nan 8.290 nan 0.000 0.610 67 S N -1.547 113.676 115.700 -0.795 0.000 2.580 67 S HA 0.688 5.167 4.470 0.015 0.000 0.281 67 S C 0.942 175.324 174.600 -0.363 0.000 1.129 67 S CA 1.191 59.168 58.200 -0.371 0.000 0.862 67 S CB 0.864 63.946 63.200 -0.197 0.000 1.090 67 S HN 2.929 nan 8.310 nan 0.000 0.451 68 G N 3.196 111.955 108.800 -0.068 0.000 2.815 68 G HA2 -0.336 3.633 3.960 0.015 0.000 0.326 68 G HA3 -0.336 3.633 3.960 0.015 0.000 0.326 68 G C 0.919 175.880 174.900 0.102 0.000 1.191 68 G CA 1.323 46.430 45.100 0.010 0.000 0.965 68 G HN 1.372 nan 8.290 nan 0.000 0.564 69 T N 1.293 115.851 114.554 0.007 0.000 2.990 69 T HA 0.318 4.677 4.350 0.015 0.000 0.250 69 T C -0.197 174.533 174.700 0.050 0.000 1.041 69 T CA 0.868 63.027 62.100 0.099 0.000 1.010 69 T CB 0.238 69.137 68.868 0.052 0.000 1.003 69 T HN 0.508 nan 8.240 nan 0.000 0.499 70 D N 0.936 121.187 120.400 -0.248 0.000 2.391 70 D HA 0.479 5.128 4.640 0.015 0.000 0.245 70 D C -1.166 174.769 176.300 -0.609 0.000 1.069 70 D CA -0.299 53.565 54.000 -0.227 0.000 0.831 70 D CB 1.500 42.224 40.800 -0.127 0.000 1.204 70 D HN 0.204 nan 8.370 nan 0.000 0.503 71 Y N -0.038 120.311 120.300 0.081 0.000 2.545 71 Y HA 0.507 5.065 4.550 0.012 0.000 0.348 71 Y C 0.279 176.327 175.900 0.246 0.000 1.002 71 Y CA -0.760 57.425 58.100 0.143 0.000 1.039 71 Y CB 2.206 40.751 38.460 0.140 0.000 1.271 71 Y HN 0.263 nan 8.280 nan 0.000 0.467 72 S N 1.318 117.242 115.700 0.374 0.000 2.556 72 S HA 0.750 5.229 4.470 0.015 0.000 0.271 72 S C -2.032 172.579 174.600 0.018 0.000 1.135 72 S CA -0.836 57.512 58.200 0.246 0.000 0.858 72 S CB 2.197 65.439 63.200 0.071 0.000 1.114 72 S HN 0.605 nan 8.310 nan 0.000 0.468 73 L N 1.286 122.282 121.223 -0.379 0.000 2.333 73 L HA 0.772 5.121 4.340 0.015 0.000 0.280 73 L C -0.837 175.779 176.870 -0.422 0.000 1.004 73 L CA 0.240 54.649 54.840 -0.717 0.000 0.820 73 L CB 1.892 42.999 42.059 -1.587 0.000 1.247 73 L HN 0.889 nan 8.230 nan 0.000 0.416 74 T N 6.532 120.905 114.554 -0.302 0.000 2.786 74 T HA 0.613 4.972 4.350 0.015 0.000 0.283 74 T C -0.360 174.167 174.700 -0.289 0.000 0.992 74 T CA -0.068 61.881 62.100 -0.252 0.000 0.954 74 T CB 0.630 69.395 68.868 -0.171 0.000 0.934 74 T HN 0.426 nan 8.240 nan 0.000 0.440 75 I N 2.821 123.171 120.570 -0.368 0.000 2.355 75 I HA 0.378 4.557 4.170 0.015 0.000 0.288 75 I C 0.457 176.351 176.117 -0.371 0.000 0.999 75 I CA -0.453 60.524 61.300 -0.539 0.000 1.163 75 I CB 1.570 39.178 38.000 -0.653 0.000 1.316 75 I HN 0.499 nan 8.210 nan 0.000 0.454 76 S N 3.630 119.136 115.700 -0.324 0.000 2.713 76 S HA 0.333 4.812 4.470 0.015 0.000 0.283 76 S C 0.211 174.687 174.600 -0.208 0.000 1.161 76 S CA -0.760 57.312 58.200 -0.214 0.000 0.999 76 S CB 0.839 63.944 63.200 -0.159 0.000 1.039 76 S HN 0.794 nan 8.310 nan 0.000 0.548 77 N N 0.143 118.756 118.700 -0.144 0.000 2.699 77 N HA -0.171 4.578 4.740 0.015 0.000 0.256 77 N C -0.955 174.476 175.510 -0.131 0.000 0.993 77 N CA -0.066 52.913 53.050 -0.118 0.000 0.759 77 N CB -1.321 37.107 38.487 -0.098 0.000 0.906 77 N HN 0.375 nan 8.380 nan 0.000 0.541 78 L N 0.530 121.669 121.223 -0.139 0.000 2.720 78 L HA -0.088 4.261 4.340 0.015 0.000 0.289 78 L C 0.843 177.669 176.870 -0.074 0.000 1.232 78 L CA 1.475 56.240 54.840 -0.125 0.000 0.915 78 L CB 0.097 42.096 42.059 -0.099 0.000 1.184 78 L HN 0.269 nan 8.230 nan 0.000 0.491 79 E N 1.394 121.561 120.200 -0.054 0.000 2.264 79 E HA 0.234 4.593 4.350 0.015 0.000 0.260 79 E C 0.193 176.805 176.600 0.019 0.000 0.961 79 E CA -0.593 55.800 56.400 -0.011 0.000 0.834 79 E CB 1.535 31.238 29.700 0.005 0.000 1.230 79 E HN 0.552 nan 8.360 nan 0.000 0.412 80 Q N 0.896 120.712 119.800 0.028 0.000 2.167 80 Q HA -0.171 4.178 4.340 0.015 0.000 0.202 80 Q C 1.271 177.308 176.000 0.061 0.000 0.970 80 Q CA 1.728 57.554 55.803 0.038 0.000 0.855 80 Q CB 0.128 28.884 28.738 0.029 0.000 0.911 80 Q HN 0.575 nan 8.270 nan 0.000 0.438 81 E N -0.735 119.510 120.200 0.074 0.000 2.526 81 E HA -0.141 4.218 4.350 0.015 0.000 0.198 81 E C -0.134 176.555 176.600 0.148 0.000 1.091 81 E CA 0.752 57.210 56.400 0.097 0.000 0.880 81 E CB 0.118 29.876 29.700 0.096 0.000 0.873 81 E HN 0.365 nan 8.360 nan 0.000 0.527 82 D N 0.945 121.441 120.400 0.159 0.000 2.360 82 D HA 0.155 4.804 4.640 0.015 0.000 0.210 82 D C 0.588 177.037 176.300 0.249 0.000 1.047 82 D CA -0.069 54.086 54.000 0.258 0.000 0.854 82 D CB 0.252 41.170 40.800 0.197 0.000 0.936 82 D HN 0.284 nan 8.370 nan 0.000 0.514 83 I N 1.847 122.506 120.570 0.148 0.000 2.691 83 I HA 0.126 4.306 4.170 0.015 0.000 0.288 83 I C 0.592 176.773 176.117 0.107 0.000 1.143 83 I CA 0.120 61.494 61.300 0.123 0.000 1.364 83 I CB -0.140 37.905 38.000 0.075 0.000 1.435 83 I HN -0.090 nan 8.210 nan 0.000 0.551 84 A N 4.816 127.712 122.820 0.126 0.000 2.534 84 A HA 0.825 5.154 4.320 0.015 0.000 0.300 84 A C -0.652 176.879 177.584 -0.088 0.000 1.223 84 A CA -0.543 51.462 52.037 -0.054 0.000 0.666 84 A CB 1.571 20.407 19.000 -0.272 0.000 1.316 84 A HN 0.378 nan 8.150 nan 0.000 0.468 85 T N 0.919 115.317 114.554 -0.259 0.000 2.812 85 T HA 0.608 4.968 4.350 0.015 0.000 0.282 85 T C -1.547 172.886 174.700 -0.445 0.000 0.990 85 T CA 0.142 62.108 62.100 -0.223 0.000 0.960 85 T CB 0.380 69.136 68.868 -0.186 0.000 0.948 85 T HN 0.344 nan 8.240 nan 0.000 0.438 86 Y N 1.940 122.169 120.300 -0.119 0.000 2.361 86 Y HA 0.681 5.239 4.550 0.015 0.000 0.332 86 Y C -0.288 175.573 175.900 -0.065 0.000 1.101 86 Y CA -1.253 56.887 58.100 0.067 0.000 1.137 86 Y CB 0.942 39.502 38.460 0.167 0.000 1.207 86 Y HN 0.541 nan 8.280 nan 0.000 0.463 87 F N 1.390 121.639 119.950 0.499 0.000 2.565 87 F HA 0.609 5.144 4.527 0.014 0.000 0.313 87 F C -0.279 175.728 175.800 0.346 0.000 1.091 87 F CA -1.173 57.069 58.000 0.404 0.000 0.915 87 F CB 1.388 40.603 39.000 0.360 0.000 1.208 87 F HN 0.585 nan 8.300 nan 0.000 0.453 88 c N 1.202 119.907 118.600 0.176 0.000 2.486 88 c HA 0.895 5.474 4.570 0.015 0.000 0.348 88 c C -0.781 173.232 174.090 -0.127 0.000 1.203 88 c CA -0.636 55.417 56.329 -0.461 0.000 1.911 88 c CB 1.638 43.456 42.510 -1.153 0.000 2.340 88 c HN 0.881 nan 8.230 nan 0.000 0.511 89 Q N 1.223 120.829 119.800 -0.323 0.000 2.295 89 Q HA 0.411 4.760 4.340 0.015 0.000 0.268 89 Q C -1.632 174.112 176.000 -0.428 0.000 1.010 89 Q CA -0.022 55.499 55.803 -0.469 0.000 0.856 89 Q CB 2.248 30.664 28.738 -0.538 0.000 1.349 89 Q HN 0.987 nan 8.270 nan 0.000 0.412 90 Q N 0.926 120.510 119.800 -0.361 0.000 2.230 90 Q HA 0.699 5.048 4.340 0.015 0.000 0.248 90 Q C 0.142 175.945 176.000 -0.328 0.000 0.915 90 Q CA -0.164 55.476 55.803 -0.272 0.000 0.900 90 Q CB 1.461 30.116 28.738 -0.137 0.000 1.229 90 Q HN 0.674 nan 8.270 nan 0.000 0.439 91 G N 1.309 109.903 108.800 -0.343 0.000 4.250 91 G HA2 0.030 3.999 3.960 0.015 0.000 0.295 91 G HA3 0.030 3.999 3.960 0.015 0.000 0.295 91 G C 0.195 174.898 174.900 -0.328 0.000 1.081 91 G CA -0.087 44.565 45.100 -0.746 0.000 0.854 91 G HN 0.727 nan 8.290 nan 0.000 0.524 92 N N 0.724 119.409 118.700 -0.025 0.000 2.197 92 N HA 0.005 4.754 4.740 0.015 0.000 0.184 92 N C 0.966 176.535 175.510 0.099 0.000 1.030 92 N CA 1.600 54.641 53.050 -0.015 0.000 0.851 92 N CB 0.412 38.976 38.487 0.129 0.000 1.003 92 N HN 0.216 nan 8.380 nan 0.000 0.430 93 T N -1.164 113.522 114.554 0.220 0.000 2.952 93 T HA 0.382 4.741 4.350 0.015 0.000 0.305 93 T C -0.532 174.203 174.700 0.059 0.000 1.064 93 T CA -1.019 61.156 62.100 0.125 0.000 1.008 93 T CB 1.167 70.062 68.868 0.045 0.000 1.078 93 T HN -0.121 nan 8.240 nan 0.000 0.459 94 L N 3.848 124.940 121.223 -0.219 0.000 2.483 94 L HA 0.379 4.728 4.340 0.015 0.000 0.276 94 L C -1.417 175.320 176.870 -0.222 0.000 1.213 94 L CA -1.186 53.367 54.840 -0.477 0.000 0.843 94 L CB -0.342 41.379 42.059 -0.564 0.000 1.107 94 L HN 0.693 nan 8.230 nan 0.000 0.487 95 P HA 0.091 nan 4.420 nan 0.000 0.282 95 P C -0.726 176.519 177.300 -0.092 0.000 1.249 95 P CA -0.624 62.306 63.100 -0.284 0.000 0.806 95 P CB 0.500 32.112 31.700 -0.148 0.000 0.984 96 W N 1.320 122.570 121.300 -0.082 0.000 2.209 96 W HA 0.204 4.871 4.660 0.012 0.000 0.344 96 W C 0.797 177.223 176.519 -0.155 0.000 1.285 96 W CA -0.431 56.819 57.345 -0.158 0.000 1.267 96 W CB 0.346 29.687 29.460 -0.198 0.000 1.167 96 W HN 0.324 nan 8.180 nan 0.000 0.574 97 T N -0.279 114.287 114.554 0.019 0.000 2.900 97 T HA 0.675 5.035 4.350 0.015 0.000 0.295 97 T C -1.048 173.508 174.700 -0.241 0.000 1.044 97 T CA -0.973 61.123 62.100 -0.006 0.000 0.995 97 T CB 1.544 70.436 68.868 0.041 0.000 1.072 97 T HN 0.165 nan 8.240 nan 0.000 0.473 98 F N 0.158 120.139 119.950 0.051 0.000 2.556 98 F HA 0.728 5.266 4.527 0.018 0.000 0.327 98 F C 1.192 177.052 175.800 0.100 0.000 1.059 98 F CA -0.652 57.384 58.000 0.061 0.000 0.953 98 F CB 1.657 40.669 39.000 0.020 0.000 1.227 98 F HN 0.995 nan 8.300 nan 0.000 0.478 99 G N -0.161 108.836 108.800 0.329 0.000 2.616 99 G HA2 0.386 4.355 3.960 0.015 0.000 0.268 99 G HA3 0.386 4.355 3.960 0.015 0.000 0.268 99 G C 0.938 176.051 174.900 0.356 0.000 1.213 99 G CA -0.258 44.995 45.100 0.254 0.000 0.926 99 G HN 0.929 nan 8.290 nan 0.000 0.523 100 G N -1.352 107.594 108.800 0.244 0.000 2.598 100 G HA2 0.454 4.423 3.960 0.015 0.000 0.215 100 G HA3 0.454 4.423 3.960 0.015 0.000 0.215 100 G C 1.007 176.032 174.900 0.209 0.000 1.131 100 G CA 0.992 46.231 45.100 0.232 0.000 0.785 100 G HN 1.986 nan 8.290 nan 0.000 0.539 101 G N -1.942 106.904 108.800 0.076 0.000 2.692 101 G HA2 0.149 4.118 3.960 0.015 0.000 0.686 101 G HA3 0.149 4.118 3.960 0.015 0.000 0.686 101 G C -0.575 174.226 174.900 -0.165 0.000 1.243 101 G CA -0.353 44.510 45.100 -0.396 0.000 0.782 101 G HN 0.647 nan 8.290 nan 0.000 0.625 102 T N 1.567 116.028 114.554 -0.156 0.000 2.930 102 T HA 0.468 4.827 4.350 0.015 0.000 0.313 102 T C 0.214 174.932 174.700 0.030 0.000 1.019 102 T CA -0.568 61.537 62.100 0.008 0.000 1.004 102 T CB 1.375 70.306 68.868 0.105 0.000 0.987 102 T HN 0.737 nan 8.240 nan 0.000 0.456 103 K N 4.327 124.736 120.400 0.014 0.000 2.316 103 K HA 0.443 4.772 4.320 0.015 0.000 0.289 103 K C -0.599 176.047 176.600 0.076 0.000 1.070 103 K CA -0.538 55.772 56.287 0.037 0.000 0.928 103 K CB 0.450 32.961 32.500 0.018 0.000 1.039 103 K HN 0.518 nan 8.250 nan 0.000 0.480 104 L N 4.461 125.763 121.223 0.132 0.000 2.282 104 L HA 0.354 4.704 4.340 0.015 0.000 0.288 104 L C -1.042 175.879 176.870 0.084 0.000 1.033 104 L CA -0.301 54.609 54.840 0.116 0.000 0.807 104 L CB 1.047 43.217 42.059 0.185 0.000 1.209 104 L HN 0.755 nan 8.230 nan 0.000 0.423 105 E N 4.627 124.856 120.200 0.048 0.000 2.266 105 E HA 0.410 4.769 4.350 0.015 0.000 0.268 105 E C -1.291 175.323 176.600 0.024 0.000 0.879 105 E CA -0.853 55.569 56.400 0.037 0.000 0.762 105 E CB 2.951 32.668 29.700 0.027 0.000 1.199 105 E HN 0.376 nan 8.360 nan 0.000 0.422 106 I N 2.680 123.264 120.570 0.023 0.000 2.342 106 I HA 0.149 4.328 4.170 0.015 0.000 0.291 106 I C 0.337 176.459 176.117 0.008 0.000 1.010 106 I CA -0.012 61.295 61.300 0.011 0.000 1.308 106 I CB 0.832 38.840 38.000 0.014 0.000 1.400 106 I HN 0.391 nan 8.210 nan 0.000 0.488 107 K N 0.000 120.401 120.400 0.002 0.000 2.780 107 K HA 0.000 4.329 4.320 0.015 0.000 0.191 107 K CA 0.000 56.288 56.287 0.001 0.000 0.838 107 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543