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 1qvg_1_R DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.635 174.600 0.058 0.000 1.055 1 S CA 0.000 58.212 58.200 0.021 0.000 1.107 1 S CB 0.000 63.145 63.200 -0.092 0.000 0.593 2 W N 3.074 124.374 121.300 -0.000 0.000 2.251 2 W HA 0.598 5.258 4.660 0.000 0.000 0.329 2 W C -0.796 175.722 176.519 -0.003 0.000 1.234 2 W CA -0.415 56.930 57.345 0.001 0.000 1.228 2 W CB -0.094 29.368 29.460 0.002 0.000 1.135 2 W HN 0.513 nan 8.180 nan 0.000 0.576 3 D N 1.440 121.955 120.400 0.191 0.000 2.193 3 D HA 0.173 4.813 4.640 0.000 0.000 0.249 3 D C 1.229 177.648 176.300 0.198 0.000 1.034 3 D CA -0.557 53.475 54.000 0.053 0.000 0.902 3 D CB 2.830 43.664 40.800 0.056 0.000 1.182 3 D HN 0.100 nan 8.370 nan 0.000 0.436 4 V N 1.374 121.319 119.914 0.052 0.000 2.270 4 V HA -0.107 4.013 4.120 0.000 0.000 0.245 4 V C 1.303 177.468 176.094 0.119 0.000 1.043 4 V CA 1.002 63.392 62.300 0.151 0.000 1.014 4 V CB -0.194 31.639 31.823 0.016 0.000 0.645 4 V HN 0.484 nan 8.190 nan 0.000 0.447 5 I N 0.306 120.896 120.570 0.034 0.000 2.395 5 I HA 0.149 4.319 4.170 0.000 0.000 0.289 5 I C 1.113 177.273 176.117 0.070 0.000 1.023 5 I CA 0.140 61.443 61.300 0.004 0.000 1.350 5 I CB 1.298 39.256 38.000 -0.070 0.000 1.409 5 I HN 0.119 nan 8.210 nan 0.000 0.507 6 K N 3.858 124.299 120.400 0.068 0.000 2.172 6 K HA 0.138 4.458 4.320 0.000 0.000 0.203 6 K C -0.451 176.267 176.600 0.197 0.000 1.040 6 K CA 0.503 56.848 56.287 0.097 0.000 0.974 6 K CB 0.356 32.867 32.500 0.018 0.000 0.857 6 K HN 0.809 nan 8.250 nan 0.000 0.464 7 H N -2.954 116.242 119.070 0.211 0.000 2.984 7 H HA 0.268 4.824 4.556 0.000 0.000 0.298 7 H C -3.263 172.245 175.328 0.299 0.000 1.378 7 H CA -1.921 54.264 56.048 0.227 0.000 1.241 7 H CB 0.427 30.272 29.762 0.139 0.000 1.894 7 H HN -0.230 nan 8.280 nan 0.000 0.511 8 P HA 0.083 nan 4.420 nan 0.000 0.276 8 P C -0.622 176.777 177.300 0.165 0.000 1.243 8 P CA -0.011 63.178 63.100 0.147 0.000 0.768 8 P CB 0.285 32.018 31.700 0.054 0.000 0.856 9 H N 4.066 123.096 119.070 -0.067 0.000 2.969 9 H HA 0.200 4.756 4.556 0.000 0.000 0.269 9 H C -0.735 174.553 175.328 -0.067 0.000 1.223 9 H CA -0.178 55.863 56.048 -0.011 0.000 1.400 9 H CB 0.292 30.022 29.762 -0.053 0.000 1.500 9 H HN 0.120 nan 8.280 nan 0.000 0.486 10 V N 6.747 126.543 119.914 -0.198 0.000 2.318 10 V HA 0.405 4.525 4.120 0.000 0.000 0.271 10 V C -0.419 175.556 176.094 -0.199 0.000 1.030 10 V CA 0.138 62.341 62.300 -0.161 0.000 0.844 10 V CB 0.865 32.626 31.823 -0.105 0.000 1.015 10 V HN 0.932 nan 8.190 nan 0.000 0.460 11 T N 1.509 115.979 114.554 -0.140 0.000 2.816 11 T HA 0.519 4.869 4.350 0.000 0.000 0.299 11 T C 0.594 175.251 174.700 -0.071 0.000 1.230 11 T CA -0.156 61.880 62.100 -0.106 0.000 1.007 11 T CB 1.714 70.536 68.868 -0.077 0.000 1.289 11 T HN 0.462 nan 8.240 nan 0.000 0.508 12 E N 0.846 121.010 120.200 -0.061 0.000 2.070 12 E HA -0.154 4.196 4.350 0.000 0.000 0.197 12 E C 1.906 178.458 176.600 -0.080 0.000 1.004 12 E CA 1.613 57.972 56.400 -0.069 0.000 0.805 12 E CB -0.166 29.503 29.700 -0.052 0.000 0.744 12 E HN 0.738 nan 8.360 nan 0.000 0.451 13 K N 0.525 120.896 120.400 -0.048 0.000 2.097 13 K HA -0.065 4.255 4.320 0.000 0.000 0.205 13 K C 2.122 178.685 176.600 -0.061 0.000 1.050 13 K CA 1.117 57.375 56.287 -0.048 0.000 0.938 13 K CB -0.145 32.349 32.500 -0.011 0.000 0.718 13 K HN 0.174 nan 8.250 nan 0.000 0.442 14 A N 1.154 123.951 122.820 -0.037 0.000 1.902 14 A HA -0.160 4.160 4.320 0.000 0.000 0.217 14 A C 2.079 179.598 177.584 -0.109 0.000 1.181 14 A CA 1.412 53.419 52.037 -0.049 0.000 0.623 14 A CB -0.392 18.601 19.000 -0.012 0.000 0.818 14 A HN 0.260 nan 8.150 nan 0.000 0.443 15 M N 0.591 120.115 119.600 -0.127 0.000 2.065 15 M HA -0.155 4.325 4.480 0.000 0.000 0.259 15 M C 1.739 177.884 176.300 -0.257 0.000 1.069 15 M CA 1.416 56.615 55.300 -0.168 0.000 1.110 15 M CB -1.870 30.635 32.600 -0.159 0.000 1.328 15 M HN 0.430 nan 8.290 nan 0.000 0.405 16 N N 0.873 119.384 118.700 -0.315 0.000 2.137 16 N HA -0.177 4.563 4.740 0.000 0.000 0.190 16 N C 1.262 176.558 175.510 -0.357 0.000 1.017 16 N CA 1.546 54.277 53.050 -0.531 0.000 0.859 16 N CB -0.510 37.753 38.487 -0.373 0.000 1.002 16 N HN 0.388 nan 8.380 nan 0.000 0.428 17 D N 0.431 120.728 120.400 -0.171 0.000 2.149 17 D HA -0.055 4.585 4.640 0.000 0.000 0.201 17 D C 1.966 178.228 176.300 -0.063 0.000 0.972 17 D CA 0.441 54.396 54.000 -0.075 0.000 0.835 17 D CB -0.106 40.660 40.800 -0.058 0.000 0.966 17 D HN 0.248 nan 8.370 nan 0.000 0.476 18 M N 0.270 119.807 119.600 -0.104 0.000 2.123 18 M HA -0.129 4.351 4.480 0.000 0.000 0.263 18 M C 0.831 177.105 176.300 -0.043 0.000 1.069 18 M CA 1.506 56.759 55.300 -0.078 0.000 1.133 18 M CB 0.202 32.739 32.600 -0.104 0.000 1.356 18 M HN -0.164 nan 8.290 nan 0.000 0.415 19 D N -0.009 120.332 120.400 -0.098 0.000 2.103 19 D HA -0.086 4.554 4.640 0.000 0.000 0.199 19 D C 1.857 178.326 176.300 0.283 0.000 0.978 19 D CA 1.524 55.530 54.000 0.010 0.000 0.829 19 D CB -0.320 40.399 40.800 -0.136 0.000 0.981 19 D HN 0.493 nan 8.370 nan 0.000 0.464 20 F N 0.248 120.191 119.950 -0.012 0.000 2.530 20 F HA 0.131 4.658 4.527 0.000 0.000 0.292 20 F C 2.045 177.841 175.800 -0.008 0.000 1.109 20 F CA 0.138 58.133 58.000 -0.009 0.000 1.450 20 F CB 0.422 39.417 39.000 -0.008 0.000 1.114 20 F HN -0.183 nan 8.300 nan 0.000 0.560 21 Q N -0.344 119.556 119.800 0.167 0.000 2.164 21 Q HA 0.066 4.406 4.340 0.000 0.000 0.226 21 Q C -0.409 175.622 176.000 0.053 0.000 0.813 21 Q CA -0.141 55.717 55.803 0.092 0.000 0.978 21 Q CB 0.621 29.401 28.738 0.070 0.000 1.149 21 Q HN 0.174 nan 8.270 nan 0.000 0.489 22 N N 1.805 120.532 118.700 0.046 0.000 2.746 22 N HA -0.150 4.590 4.740 0.000 0.000 0.250 22 N C -1.568 173.947 175.510 0.008 0.000 1.055 22 N CA 0.783 53.847 53.050 0.024 0.000 0.699 22 N CB -0.553 37.952 38.487 0.030 0.000 0.919 22 N HN 0.141 nan 8.380 nan 0.000 0.548 23 K N 0.476 120.869 120.400 -0.011 0.000 2.371 23 K HA 0.563 4.883 4.320 0.000 0.000 0.251 23 K C -0.544 176.009 176.600 -0.078 0.000 0.934 23 K CA -0.727 55.544 56.287 -0.026 0.000 0.798 23 K CB 1.575 34.062 32.500 -0.021 0.000 1.204 23 K HN 0.071 nan 8.250 nan 0.000 0.427 24 L N 2.734 123.899 121.223 -0.097 0.000 2.341 24 L HA 0.397 4.737 4.340 0.000 0.000 0.278 24 L C -0.488 176.172 176.870 -0.350 0.000 1.005 24 L CA -0.764 53.914 54.840 -0.270 0.000 0.818 24 L CB 1.908 43.806 42.059 -0.269 0.000 1.259 24 L HN 0.475 nan 8.230 nan 0.000 0.418 25 Q N 2.644 122.158 119.800 -0.477 0.000 2.293 25 Q HA 0.608 4.948 4.340 0.000 0.000 0.261 25 Q C -1.521 174.164 176.000 -0.525 0.000 0.960 25 Q CA -0.377 55.230 55.803 -0.327 0.000 0.882 25 Q CB 2.126 30.784 28.738 -0.133 0.000 1.275 25 Q HN 0.350 nan 8.270 nan 0.000 0.445 26 F N 0.213 120.149 119.950 -0.023 0.000 2.593 26 F HA 0.660 5.187 4.527 0.000 0.000 0.320 26 F C -0.143 175.607 175.800 -0.083 0.000 1.060 26 F CA -1.191 56.792 58.000 -0.029 0.000 0.940 26 F CB 1.530 40.508 39.000 -0.037 0.000 1.268 26 F HN 0.464 nan 8.300 nan 0.000 0.475 27 A N 1.962 124.806 122.820 0.040 0.000 2.260 27 A HA 0.688 5.008 4.320 0.000 0.000 0.312 27 A C -0.708 176.840 177.584 -0.061 0.000 1.321 27 A CA -0.526 51.434 52.037 -0.128 0.000 0.928 27 A CB 0.177 18.867 19.000 -0.518 0.000 1.158 27 A HN 0.848 nan 8.150 nan 0.000 0.542 28 V N 0.474 120.385 119.914 -0.005 0.000 2.960 28 V HA 0.547 4.667 4.120 0.000 0.000 0.315 28 V C -0.142 175.963 176.094 0.018 0.000 1.087 28 V CA -1.081 61.235 62.300 0.028 0.000 0.982 28 V CB 1.745 33.596 31.823 0.046 0.000 1.039 28 V HN 0.761 nan 8.190 nan 0.000 0.437 29 D N 2.490 122.927 120.400 0.062 0.000 2.455 29 D HA -0.006 4.634 4.640 0.000 0.000 0.241 29 D C 0.902 177.127 176.300 -0.126 0.000 1.138 29 D CA 0.551 54.524 54.000 -0.045 0.000 0.877 29 D CB 1.379 42.153 40.800 -0.045 0.000 1.187 29 D HN 0.874 nan 8.370 nan 0.000 0.451 30 D N 3.354 123.644 120.400 -0.182 0.000 2.384 30 D HA -0.174 4.466 4.640 0.000 0.000 0.222 30 D C 0.939 177.123 176.300 -0.193 0.000 0.976 30 D CA 0.521 54.428 54.000 -0.155 0.000 0.915 30 D CB -0.032 40.690 40.800 -0.130 0.000 0.896 30 D HN 0.449 nan 8.370 nan 0.000 0.523 31 R N 0.332 120.610 120.500 -0.370 0.000 2.317 31 R HA 0.336 4.676 4.340 0.000 0.000 0.208 31 R C 0.746 177.028 176.300 -0.030 0.000 0.914 31 R CA 0.001 55.911 56.100 -0.317 0.000 1.060 31 R CB 0.475 30.379 30.300 -0.660 0.000 1.015 31 R HN 0.050 nan 8.270 nan 0.000 0.498 32 A N 1.948 124.802 122.820 0.057 0.000 2.366 32 A HA 0.340 4.660 4.320 0.000 0.000 0.272 32 A C 0.531 178.181 177.584 0.110 0.000 1.135 32 A CA -0.487 51.694 52.037 0.240 0.000 0.804 32 A CB 0.549 19.724 19.000 0.292 0.000 1.064 32 A HN 0.294 nan 8.150 nan 0.000 0.499 33 S N 2.429 118.192 115.700 0.105 0.000 2.655 33 S HA 0.287 4.757 4.470 0.000 0.000 0.265 33 S C 0.879 175.506 174.600 0.045 0.000 1.240 33 S CA -0.245 57.990 58.200 0.058 0.000 0.986 33 S CB 0.730 63.961 63.200 0.051 0.000 0.985 33 S HN 0.652 nan 8.310 nan 0.000 0.562 34 K N 0.523 120.941 120.400 0.030 0.000 2.057 34 K HA -0.039 4.281 4.320 0.000 0.000 0.207 34 K C 2.294 178.906 176.600 0.021 0.000 1.049 34 K CA 1.356 57.657 56.287 0.024 0.000 0.931 34 K CB -0.997 31.514 32.500 0.018 0.000 0.714 34 K HN 0.795 nan 8.250 nan 0.000 0.440 35 G N 1.592 110.404 108.800 0.020 0.000 2.418 35 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 35 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 35 G C 1.179 176.085 174.900 0.010 0.000 1.158 35 G CA 0.793 45.901 45.100 0.014 0.000 0.771 35 G HN 0.340 nan 8.290 nan 0.000 0.545 36 E N 0.015 120.227 120.200 0.020 0.000 2.072 36 E HA -0.076 4.274 4.350 0.000 0.000 0.191 36 E C 2.716 179.317 176.600 0.001 0.000 0.985 36 E CA 0.905 57.313 56.400 0.013 0.000 0.801 36 E CB -0.180 29.548 29.700 0.047 0.000 0.750 36 E HN 0.298 nan 8.360 nan 0.000 0.452 37 V N 1.656 121.578 119.914 0.013 0.000 2.332 37 V HA -0.300 3.820 4.120 0.000 0.000 0.248 37 V C 2.350 178.423 176.094 -0.036 0.000 1.055 37 V CA 1.878 64.171 62.300 -0.013 0.000 1.038 37 V CB -0.768 31.060 31.823 0.008 0.000 0.651 37 V HN 0.320 nan 8.190 nan 0.000 0.450 38 A N 0.127 122.940 122.820 -0.012 0.000 1.845 38 A HA -0.245 4.075 4.320 0.000 0.000 0.215 38 A C 2.036 179.611 177.584 -0.015 0.000 1.195 38 A CA 2.036 54.068 52.037 -0.008 0.000 0.616 38 A CB -0.714 18.288 19.000 0.004 0.000 0.832 38 A HN 0.549 nan 8.150 nan 0.000 0.443 39 D N 0.231 120.622 120.400 -0.016 0.000 2.087 39 D HA -0.137 4.503 4.640 0.000 0.000 0.192 39 D C 2.296 178.579 176.300 -0.027 0.000 0.993 39 D CA 1.777 55.766 54.000 -0.019 0.000 0.828 39 D CB -0.830 39.955 40.800 -0.024 0.000 0.968 39 D HN 0.407 nan 8.370 nan 0.000 0.448 40 A N 0.979 123.772 122.820 -0.044 0.000 1.940 40 A HA -0.234 4.086 4.320 0.000 0.000 0.221 40 A C 2.627 180.186 177.584 -0.040 0.000 1.190 40 A CA 2.109 54.112 52.037 -0.057 0.000 0.647 40 A CB -0.981 17.974 19.000 -0.075 0.000 0.821 40 A HN 0.184 nan 8.150 nan 0.000 0.457 41 V N -0.163 119.713 119.914 -0.063 0.000 2.307 41 V HA -0.264 3.857 4.120 0.000 0.000 0.245 41 V C 2.417 178.576 176.094 0.109 0.000 1.045 41 V CA 2.263 64.544 62.300 -0.032 0.000 1.024 41 V CB -0.888 30.854 31.823 -0.135 0.000 0.651 41 V HN 0.657 nan 8.190 nan 0.000 0.449 42 E N 0.010 120.241 120.200 0.051 0.000 2.077 42 E HA -0.246 4.104 4.350 0.000 0.000 0.193 42 E C 2.217 178.854 176.600 0.061 0.000 0.989 42 E CA 1.535 57.973 56.400 0.064 0.000 0.800 42 E CB -0.164 29.555 29.700 0.031 0.000 0.746 42 E HN 0.703 nan 8.360 nan 0.000 0.452 43 E N 0.531 120.746 120.200 0.025 0.000 2.106 43 E HA -0.161 4.189 4.350 0.000 0.000 0.192 43 E C 2.190 178.769 176.600 -0.034 0.000 0.984 43 E CA 0.600 56.996 56.400 -0.007 0.000 0.806 43 E CB 0.045 29.728 29.700 -0.029 0.000 0.750 43 E HN 0.147 nan 8.360 nan 0.000 0.458 44 Q N -0.531 119.248 119.800 -0.034 0.000 2.245 44 Q HA -0.070 4.270 4.340 0.000 0.000 0.201 44 Q C 0.846 176.580 176.000 -0.444 0.000 0.955 44 Q CA 1.182 56.846 55.803 -0.232 0.000 0.870 44 Q CB 0.274 28.851 28.738 -0.268 0.000 0.945 44 Q HN 0.461 nan 8.270 nan 0.000 0.461 45 Y N -0.589 119.709 120.300 -0.004 0.000 2.527 45 Y HA 0.174 4.724 4.550 0.000 0.000 0.247 45 Y C -0.100 175.812 175.900 0.021 0.000 1.138 45 Y CA -0.862 57.252 58.100 0.024 0.000 1.228 45 Y CB 0.742 39.237 38.460 0.058 0.000 1.252 45 Y HN -0.006 nan 8.280 nan 0.000 0.531 46 D N 1.797 122.268 120.400 0.118 0.000 2.956 46 D HA -0.127 4.513 4.640 0.000 0.000 0.240 46 D C -0.643 175.711 176.300 0.089 0.000 1.141 46 D CA 1.035 55.080 54.000 0.074 0.000 0.820 46 D CB -0.712 40.116 40.800 0.046 0.000 0.988 46 D HN 0.254 nan 8.370 nan 0.000 0.417 47 V N -1.169 118.800 119.914 0.091 0.000 3.076 47 V HA 0.816 4.936 4.120 0.000 0.000 0.311 47 V C 0.154 176.279 176.094 0.053 0.000 1.346 47 V CA -0.542 61.802 62.300 0.074 0.000 1.056 47 V CB 2.140 34.015 31.823 0.087 0.000 1.093 47 V HN 0.139 nan 8.190 nan 0.000 0.468 48 T N 1.126 115.706 114.554 0.043 0.000 2.842 48 T HA 0.578 4.928 4.350 0.000 0.000 0.308 48 T C -0.511 174.208 174.700 0.032 0.000 1.041 48 T CA -0.203 61.917 62.100 0.033 0.000 0.964 48 T CB 1.009 69.893 68.868 0.027 0.000 0.972 48 T HN 0.671 nan 8.240 nan 0.000 0.460 49 V N 4.453 124.385 119.914 0.030 0.000 2.455 49 V HA 0.158 4.278 4.120 0.000 0.000 0.273 49 V C 1.180 177.288 176.094 0.024 0.000 1.045 49 V CA -0.133 62.185 62.300 0.029 0.000 0.976 49 V CB 1.076 32.915 31.823 0.026 0.000 0.993 49 V HN 0.810 nan 8.190 nan 0.000 0.475 50 E N 2.868 123.083 120.200 0.024 0.000 2.075 50 E HA 0.062 4.412 4.350 0.000 0.000 0.190 50 E C 0.639 177.251 176.600 0.019 0.000 0.969 50 E CA 0.598 57.010 56.400 0.020 0.000 0.815 50 E CB 0.478 30.190 29.700 0.020 0.000 0.776 50 E HN 0.780 nan 8.360 nan 0.000 0.457 51 Q N -0.318 119.495 119.800 0.022 0.000 2.435 51 Q HA 0.456 4.796 4.340 0.000 0.000 0.282 51 Q C -1.889 174.126 176.000 0.025 0.000 1.020 51 Q CA -0.494 55.321 55.803 0.020 0.000 0.820 51 Q CB 2.451 31.199 28.738 0.017 0.000 1.436 51 Q HN -0.120 nan 8.270 nan 0.000 0.395 52 V N 2.927 122.855 119.914 0.023 0.000 2.623 52 V HA 0.511 4.631 4.120 0.000 0.000 0.304 52 V C -0.894 175.212 176.094 0.020 0.000 1.054 52 V CA -0.801 61.516 62.300 0.028 0.000 0.882 52 V CB 2.051 33.892 31.823 0.030 0.000 1.002 52 V HN 0.763 nan 8.190 nan 0.000 0.424 53 N N 2.137 120.848 118.700 0.017 0.000 2.321 53 N HA 0.683 5.423 4.740 0.000 0.000 0.299 53 N C -0.545 174.967 175.510 0.003 0.000 1.048 53 N CA -0.345 52.709 53.050 0.007 0.000 0.836 53 N CB 2.868 41.355 38.487 0.001 0.000 1.269 53 N HN 0.821 nan 8.380 nan 0.000 0.486 54 T N -1.188 113.365 114.554 -0.003 0.000 2.942 54 T HA 0.478 4.828 4.350 0.000 0.000 0.289 54 T C -0.666 174.021 174.700 -0.021 0.000 1.044 54 T CA -0.745 61.349 62.100 -0.010 0.000 1.023 54 T CB 2.616 71.482 68.868 -0.004 0.000 1.123 54 T HN 0.467 nan 8.240 nan 0.000 0.512 55 Q N 1.233 121.014 119.800 -0.032 0.000 2.364 55 Q HA 0.213 4.553 4.340 0.000 0.000 0.251 55 Q C -1.704 174.270 176.000 -0.043 0.000 0.927 55 Q CA -0.644 55.136 55.803 -0.038 0.000 0.924 55 Q CB 1.509 30.218 28.738 -0.049 0.000 1.419 55 Q HN 0.742 nan 8.270 nan 0.000 0.427 56 N N 2.550 121.230 118.700 -0.035 0.000 2.401 56 N HA 0.175 4.915 4.740 0.000 0.000 0.255 56 N C -0.754 174.737 175.510 -0.032 0.000 1.110 56 N CA 0.301 53.330 53.050 -0.035 0.000 0.949 56 N CB 1.446 39.913 38.487 -0.032 0.000 1.110 56 N HN 0.481 nan 8.380 nan 0.000 0.490 57 T N 2.509 117.043 114.554 -0.034 0.000 2.904 57 T HA 0.134 4.484 4.350 0.000 0.000 0.290 57 T C 1.731 176.425 174.700 -0.011 0.000 1.018 57 T CA -0.374 61.711 62.100 -0.025 0.000 1.075 57 T CB 0.624 69.475 68.868 -0.028 0.000 0.986 57 T HN 0.239 nan 8.240 nan 0.000 0.523 58 M N 2.181 121.779 119.600 -0.004 0.000 2.788 58 M HA 0.039 4.519 4.480 0.000 0.000 0.224 58 M C 0.265 176.571 176.300 0.009 0.000 1.078 58 M CA 0.536 55.837 55.300 0.001 0.000 1.046 58 M CB -1.114 31.488 32.600 0.003 0.000 1.690 58 M HN 0.442 nan 8.290 nan 0.000 0.532 59 D N -0.848 119.561 120.400 0.014 0.000 2.433 59 D HA 0.298 4.938 4.640 0.000 0.000 0.211 59 D C 1.540 177.852 176.300 0.019 0.000 1.114 59 D CA 0.768 54.784 54.000 0.027 0.000 0.837 59 D CB 0.665 41.496 40.800 0.052 0.000 0.984 59 D HN 0.452 nan 8.370 nan 0.000 0.505 60 G N 0.746 109.549 108.800 0.005 0.000 2.175 60 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 60 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 60 G C 0.265 175.157 174.900 -0.012 0.000 0.982 60 G CA -0.069 45.028 45.100 -0.005 0.000 0.641 60 G HN 0.367 nan 8.290 nan 0.000 0.527 61 E N -0.276 119.922 120.200 -0.004 0.000 2.264 61 E HA 0.595 4.945 4.350 0.000 0.000 0.260 61 E C -0.282 176.301 176.600 -0.029 0.000 0.961 61 E CA -0.951 55.442 56.400 -0.013 0.000 0.834 61 E CB 1.663 31.372 29.700 0.015 0.000 1.230 61 E HN 0.183 nan 8.360 nan 0.000 0.412 62 K N 1.491 121.868 120.400 -0.039 0.000 2.159 62 K HA 0.276 4.596 4.320 0.000 0.000 0.266 62 K C -0.983 175.587 176.600 -0.050 0.000 0.975 62 K CA -0.509 55.752 56.287 -0.043 0.000 0.865 62 K CB 1.215 33.691 32.500 -0.039 0.000 1.087 62 K HN 0.277 nan 8.250 nan 0.000 0.446 63 K N 2.263 122.619 120.400 -0.073 0.000 2.221 63 K HA 0.553 4.873 4.320 0.000 0.000 0.258 63 K C -1.706 174.860 176.600 -0.058 0.000 0.944 63 K CA -0.726 55.493 56.287 -0.112 0.000 0.823 63 K CB 1.828 34.184 32.500 -0.239 0.000 1.113 63 K HN 0.668 nan 8.250 nan 0.000 0.431 64 A N 3.255 126.070 122.820 -0.008 0.000 2.343 64 A HA 0.477 4.797 4.320 0.000 0.000 0.308 64 A C -1.217 176.399 177.584 0.053 0.000 1.092 64 A CA -0.716 51.346 52.037 0.042 0.000 0.751 64 A CB 1.396 20.455 19.000 0.098 0.000 1.203 64 A HN 0.436 nan 8.150 nan 0.000 0.452 65 V N 3.647 123.573 119.914 0.021 0.000 2.318 65 V HA 0.330 4.450 4.120 0.000 0.000 0.271 65 V C -0.220 175.899 176.094 0.042 0.000 1.030 65 V CA -0.398 61.906 62.300 0.008 0.000 0.844 65 V CB 0.969 32.783 31.823 -0.016 0.000 1.015 65 V HN 0.603 nan 8.190 nan 0.000 0.460 66 V N 5.925 125.885 119.914 0.076 0.000 2.398 66 V HA 0.480 4.600 4.120 0.000 0.000 0.286 66 V C 0.280 176.406 176.094 0.052 0.000 1.026 66 V CA -0.692 61.662 62.300 0.090 0.000 0.868 66 V CB 1.645 33.577 31.823 0.181 0.000 0.982 66 V HN 0.833 nan 8.190 nan 0.000 0.443 67 R N 4.629 125.152 120.500 0.038 0.000 2.346 67 R HA 0.646 4.986 4.340 0.000 0.000 0.311 67 R C -1.063 175.255 176.300 0.031 0.000 0.983 67 R CA -0.573 55.544 56.100 0.027 0.000 0.880 67 R CB 0.895 31.209 30.300 0.022 0.000 1.100 67 R HN 0.677 nan 8.270 nan 0.000 0.453 68 L N 2.815 124.055 121.223 0.028 0.000 2.360 68 L HA 0.353 4.693 4.340 0.000 0.000 0.271 68 L C 0.604 177.490 176.870 0.026 0.000 1.057 68 L CA -0.813 54.045 54.840 0.029 0.000 0.803 68 L CB 1.716 43.793 42.059 0.029 0.000 1.207 68 L HN 0.760 nan 8.230 nan 0.000 0.445 69 S N -0.113 115.602 115.700 0.026 0.000 2.579 69 S HA 0.039 4.509 4.470 0.000 0.000 0.275 69 S C 0.792 175.405 174.600 0.022 0.000 1.345 69 S CA -0.520 57.693 58.200 0.022 0.000 1.031 69 S CB 0.767 63.980 63.200 0.021 0.000 0.892 69 S HN 0.705 nan 8.310 nan 0.000 0.529 70 E N 0.486 120.698 120.200 0.020 0.000 2.273 70 E HA -0.232 4.118 4.350 0.000 0.000 0.198 70 E C 1.336 177.948 176.600 0.020 0.000 1.002 70 E CA 1.217 57.628 56.400 0.019 0.000 0.828 70 E CB -0.126 29.584 29.700 0.016 0.000 0.747 70 E HN 0.735 nan 8.360 nan 0.000 0.491 71 D N 1.015 121.427 120.400 0.020 0.000 2.123 71 D HA -0.112 4.528 4.640 0.000 0.000 0.196 71 D C 0.302 176.617 176.300 0.025 0.000 0.992 71 D CA 0.919 54.931 54.000 0.021 0.000 0.833 71 D CB 0.145 40.958 40.800 0.020 0.000 0.954 71 D HN 0.105 nan 8.370 nan 0.000 0.455 72 D N 0.362 120.779 120.400 0.028 0.000 2.294 72 D HA 0.134 4.774 4.640 0.000 0.000 0.250 72 D C -0.368 175.950 176.300 0.030 0.000 1.058 72 D CA -0.215 53.805 54.000 0.032 0.000 0.950 72 D CB 1.497 42.320 40.800 0.039 0.000 1.158 72 D HN 0.047 nan 8.370 nan 0.000 0.453 73 D N 0.039 120.458 120.400 0.031 0.000 2.462 73 D HA 0.294 4.934 4.640 0.000 0.000 0.245 73 D C 0.544 176.858 176.300 0.023 0.000 1.122 73 D CA -0.625 53.392 54.000 0.028 0.000 0.864 73 D CB 1.711 42.528 40.800 0.028 0.000 1.098 73 D HN 0.315 nan 8.370 nan 0.000 0.541 74 A N 4.118 126.946 122.820 0.013 0.000 1.892 74 A HA -0.277 4.043 4.320 0.000 0.000 0.218 74 A C 1.915 179.493 177.584 -0.011 0.000 1.188 74 A CA 1.681 53.713 52.037 -0.008 0.000 0.631 74 A CB -0.482 18.503 19.000 -0.024 0.000 0.822 74 A HN 0.745 nan 8.150 nan 0.000 0.447 75 Q N -0.631 119.168 119.800 -0.002 0.000 2.133 75 Q HA -0.267 4.073 4.340 0.000 0.000 0.208 75 Q C 2.038 178.044 176.000 0.009 0.000 0.991 75 Q CA 2.034 57.836 55.803 -0.001 0.000 0.867 75 Q CB -0.280 28.465 28.738 0.012 0.000 0.911 75 Q HN 0.811 nan 8.270 nan 0.000 0.417 76 E N -0.204 120.009 120.200 0.021 0.000 2.076 76 E HA -0.113 4.237 4.350 0.000 0.000 0.190 76 E C 2.165 178.794 176.600 0.049 0.000 0.979 76 E CA 1.160 57.580 56.400 0.033 0.000 0.807 76 E CB 0.074 29.796 29.700 0.036 0.000 0.761 76 E HN 0.141 nan 8.360 nan 0.000 0.454 77 V N 1.681 121.627 119.914 0.053 0.000 2.332 77 V HA -0.264 3.856 4.120 0.000 0.000 0.248 77 V C 2.349 178.499 176.094 0.094 0.000 1.055 77 V CA 1.946 64.301 62.300 0.092 0.000 1.038 77 V CB -0.712 31.152 31.823 0.068 0.000 0.651 77 V HN 0.298 nan 8.190 nan 0.000 0.450 78 A N 0.574 123.413 122.820 0.031 0.000 2.067 78 A HA -0.112 4.208 4.320 0.000 0.000 0.217 78 A C 2.469 180.076 177.584 0.039 0.000 1.156 78 A CA 1.556 53.605 52.037 0.019 0.000 0.683 78 A CB -0.543 18.429 19.000 -0.046 0.000 0.808 78 A HN 0.672 nan 8.150 nan 0.000 0.455 79 S N 0.881 116.602 115.700 0.036 0.000 2.453 79 S HA -0.158 4.312 4.470 0.000 0.000 0.231 79 S C 1.768 176.396 174.600 0.046 0.000 1.005 79 S CA 0.873 59.092 58.200 0.032 0.000 0.949 79 S CB -0.451 62.764 63.200 0.024 0.000 0.774 79 S HN 0.745 nan 8.310 nan 0.000 0.510 80 R N 1.635 122.177 120.500 0.068 0.000 2.313 80 R HA 0.322 4.662 4.340 0.000 0.000 0.199 80 R C 0.894 177.240 176.300 0.076 0.000 0.958 80 R CA 0.182 56.323 56.100 0.069 0.000 1.047 80 R CB -0.827 29.519 30.300 0.076 0.000 0.955 80 R HN 0.685 nan 8.270 nan 0.000 0.481 81 I N 0.000 120.624 120.570 0.089 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.356 61.300 0.093 0.000 0.000 81 I CB 0.000 38.097 38.000 0.161 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000