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 1oar_1_N DATA FIRST_RESID 2 DATA SEQUENCE AVVTQESALT TSPGETVTLT cRSSTGAVTT SNYANWVQEK PDHLFTGLIG DATA SEQUENCE GTNNRAPGVP ARFSGSLIGN KAALTITGAQ TEDEAIYFcA LWYSNHLVFG DATA SEQUENCE GGTKLTVL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.488 177.584 -0.160 0.000 1.274 2 A CA 0.000 51.839 52.037 -0.330 0.000 0.836 2 A CB 0.000 18.476 19.000 -0.874 0.000 0.831 3 V N 1.573 121.442 119.914 -0.075 0.000 2.417 3 V HA 0.554 4.674 4.120 0.001 0.000 0.291 3 V C -0.266 175.853 176.094 0.042 0.000 1.024 3 V CA -0.553 61.746 62.300 -0.002 0.000 0.861 3 V CB 1.598 33.426 31.823 0.007 0.000 0.985 3 V HN 0.778 nan 8.190 nan 0.000 0.436 4 V N 4.278 124.236 119.914 0.073 0.000 2.347 4 V HA 0.437 4.557 4.120 0.001 0.000 0.280 4 V C 0.267 176.409 176.094 0.079 0.000 1.021 4 V CA -0.253 62.099 62.300 0.088 0.000 0.847 4 V CB 1.728 33.607 31.823 0.094 0.000 0.990 4 V HN 0.948 nan 8.190 nan 0.000 0.444 5 T N 5.837 120.432 114.554 0.069 0.000 2.794 5 T HA 0.583 4.933 4.350 0.001 0.000 0.280 5 T C -0.430 174.316 174.700 0.077 0.000 0.987 5 T CA -0.521 61.621 62.100 0.070 0.000 0.993 5 T CB 1.423 70.327 68.868 0.060 0.000 0.939 5 T HN 0.692 nan 8.240 nan 0.000 0.449 6 Q N 1.316 121.168 119.800 0.086 0.000 2.433 6 Q HA 0.413 4.754 4.340 0.001 0.000 0.279 6 Q C -0.835 175.219 176.000 0.090 0.000 1.105 6 Q CA -1.131 54.736 55.803 0.107 0.000 0.815 6 Q CB 1.948 30.758 28.738 0.119 0.000 1.403 6 Q HN 0.522 nan 8.270 nan 0.000 0.435 7 E N 0.606 120.864 120.200 0.096 0.000 2.414 7 E HA -0.063 4.287 4.350 0.001 0.000 0.263 7 E C 0.572 177.206 176.600 0.057 0.000 1.000 7 E CA 0.245 56.685 56.400 0.068 0.000 0.914 7 E CB 0.804 30.541 29.700 0.062 0.000 0.948 7 E HN 0.575 nan 8.360 nan 0.000 0.444 8 S N 2.610 118.336 115.700 0.043 0.000 2.356 8 S HA -0.045 4.426 4.470 0.001 0.000 0.223 8 S C 0.427 175.043 174.600 0.026 0.000 1.032 8 S CA 1.025 59.244 58.200 0.033 0.000 1.005 8 S CB 0.119 63.337 63.200 0.030 0.000 0.867 8 S HN 0.599 nan 8.310 nan 0.000 0.449 9 A N -0.125 122.713 122.820 0.029 0.000 2.566 9 A HA 0.695 5.016 4.320 0.001 0.000 0.297 9 A C -1.519 176.079 177.584 0.025 0.000 1.059 9 A CA -0.719 51.334 52.037 0.027 0.000 0.691 9 A CB 1.036 20.048 19.000 0.020 0.000 1.282 9 A HN 0.380 nan 8.150 nan 0.000 0.401 10 L N 0.977 122.215 121.223 0.025 0.000 2.388 10 L HA 0.711 5.052 4.340 0.001 0.000 0.264 10 L C -0.331 176.544 176.870 0.008 0.000 0.998 10 L CA -0.589 54.258 54.840 0.012 0.000 0.817 10 L CB 2.843 44.903 42.059 0.002 0.000 1.338 10 L HN 0.731 nan 8.230 nan 0.000 0.414 11 T N 0.399 114.953 114.554 0.000 0.000 2.829 11 T HA 0.564 4.915 4.350 0.001 0.000 0.280 11 T C -0.435 174.258 174.700 -0.013 0.000 0.999 11 T CA -0.326 61.773 62.100 -0.002 0.000 0.983 11 T CB 1.948 70.816 68.868 -0.001 0.000 0.968 11 T HN 0.610 nan 8.240 nan 0.000 0.446 12 T N 1.161 115.706 114.554 -0.015 0.000 2.838 12 T HA 0.685 5.036 4.350 0.001 0.000 0.292 12 T C -0.937 173.750 174.700 -0.022 0.000 1.113 12 T CA -0.484 61.600 62.100 -0.027 0.000 1.008 12 T CB 1.504 70.345 68.868 -0.045 0.000 1.259 12 T HN 0.489 nan 8.240 nan 0.000 0.520 13 S N 2.070 117.754 115.700 -0.027 0.000 2.607 13 S HA 0.687 5.157 4.470 0.001 0.000 0.303 13 S C -2.708 171.874 174.600 -0.030 0.000 1.086 13 S CA -1.130 57.056 58.200 -0.023 0.000 0.995 13 S CB 1.566 64.753 63.200 -0.021 0.000 1.084 13 S HN 0.567 nan 8.310 nan 0.000 0.507 14 P HA 0.232 nan 4.420 nan 0.000 0.265 14 P C 0.843 178.121 177.300 -0.037 0.000 1.193 14 P CA 0.918 64.000 63.100 -0.030 0.000 0.765 14 P CB 0.199 31.886 31.700 -0.021 0.000 0.823 15 G N 0.813 109.584 108.800 -0.049 0.000 2.176 15 G HA2 -0.193 3.767 3.960 0.001 0.000 0.253 15 G HA3 -0.193 3.767 3.960 0.001 0.000 0.253 15 G C 0.265 175.130 174.900 -0.058 0.000 0.979 15 G CA -0.173 44.896 45.100 -0.052 0.000 0.641 15 G HN 0.504 nan 8.290 nan 0.000 0.530 16 E N 0.247 120.410 120.200 -0.062 0.000 2.292 16 E HA 0.602 4.952 4.350 0.001 0.000 0.258 16 E C -0.078 176.470 176.600 -0.086 0.000 1.115 16 E CA -0.114 56.248 56.400 -0.064 0.000 0.929 16 E CB 0.820 30.488 29.700 -0.053 0.000 1.161 16 E HN 0.111 nan 8.360 nan 0.000 0.453 17 T N 0.578 115.082 114.554 -0.083 0.000 2.771 17 T HA 0.424 4.774 4.350 0.001 0.000 0.281 17 T C -0.676 173.963 174.700 -0.101 0.000 0.982 17 T CA -0.482 61.557 62.100 -0.103 0.000 0.978 17 T CB 1.085 69.899 68.868 -0.089 0.000 0.930 17 T HN 0.168 nan 8.240 nan 0.000 0.447 18 V N 3.671 123.507 119.914 -0.131 0.000 2.789 18 V HA 0.742 4.862 4.120 0.001 0.000 0.311 18 V C -0.864 175.138 176.094 -0.154 0.000 1.073 18 V CA -0.342 61.883 62.300 -0.125 0.000 0.921 18 V CB 2.450 34.200 31.823 -0.122 0.000 1.009 18 V HN 0.946 nan 8.190 nan 0.000 0.426 19 T N 7.633 122.113 114.554 -0.125 0.000 2.812 19 T HA 0.658 5.009 4.350 0.001 0.000 0.282 19 T C -0.833 173.799 174.700 -0.112 0.000 0.990 19 T CA -0.261 61.757 62.100 -0.137 0.000 0.960 19 T CB 1.190 70.002 68.868 -0.092 0.000 0.948 19 T HN 0.434 nan 8.240 nan 0.000 0.438 20 L N 3.496 124.617 121.223 -0.170 0.000 2.322 20 L HA 0.695 5.035 4.340 0.001 0.000 0.279 20 L C 0.937 177.857 176.870 0.084 0.000 1.036 20 L CA -0.320 54.485 54.840 -0.057 0.000 0.807 20 L CB 1.664 43.655 42.059 -0.114 0.000 1.226 20 L HN 0.825 nan 8.230 nan 0.000 0.433 21 T N -1.561 113.138 114.554 0.243 0.000 2.930 21 T HA 0.625 4.976 4.350 0.001 0.000 0.290 21 T C -0.805 174.114 174.700 0.366 0.000 1.052 21 T CA -0.774 61.513 62.100 0.312 0.000 1.017 21 T CB 1.670 70.634 68.868 0.160 0.000 1.137 21 T HN 0.620 nan 8.240 nan 0.000 0.511 22 c N 2.559 121.326 118.600 0.277 0.000 2.478 22 c HA 0.723 5.293 4.570 0.001 0.000 0.334 22 c C -0.157 173.978 174.090 0.074 0.000 1.106 22 c CA -0.647 55.742 56.329 0.101 0.000 1.363 22 c CB -0.244 42.211 42.510 -0.092 0.000 1.941 22 c HN 1.127 nan 8.230 nan 0.000 0.436 23 R N 3.573 124.113 120.500 0.066 0.000 2.604 23 R HA 0.686 5.027 4.340 0.001 0.000 0.287 23 R C -0.453 175.885 176.300 0.064 0.000 0.970 23 R CA -0.032 56.105 56.100 0.062 0.000 0.946 23 R CB 1.565 31.902 30.300 0.062 0.000 1.127 23 R HN 0.703 nan 8.270 nan 0.000 0.473 24 S N 0.966 116.710 115.700 0.073 0.000 2.451 24 S HA 0.117 4.587 4.470 0.001 0.000 0.301 24 S C 0.973 175.624 174.600 0.085 0.000 1.116 24 S CA -0.446 57.825 58.200 0.118 0.000 1.093 24 S CB 1.468 64.763 63.200 0.158 0.000 1.017 24 S HN 0.746 nan 8.310 nan 0.000 0.482 25 S N 2.829 118.568 115.700 0.066 0.000 2.447 25 S HA -0.111 4.359 4.470 0.001 0.000 0.233 25 S C 1.724 176.337 174.600 0.022 0.000 1.006 25 S CA 1.359 59.576 58.200 0.028 0.000 0.957 25 S CB -1.017 62.183 63.200 -0.000 0.000 0.773 25 S HN 0.925 nan 8.310 nan 0.000 0.507 26 T N -2.253 112.325 114.554 0.040 0.000 3.067 26 T HA 0.525 4.875 4.350 0.001 0.000 0.261 26 T C 1.083 175.813 174.700 0.049 0.000 1.110 26 T CA 0.556 62.678 62.100 0.037 0.000 1.113 26 T CB -0.214 68.687 68.868 0.054 0.000 0.917 26 T HN 0.991 nan 8.240 nan 0.000 0.499 27 G N 0.609 109.443 108.800 0.057 0.000 2.332 27 G HA2 0.434 4.394 3.960 0.001 0.000 0.265 27 G HA3 0.434 4.394 3.960 0.001 0.000 0.265 27 G C -0.960 173.965 174.900 0.043 0.000 1.329 27 G CA -0.474 44.652 45.100 0.043 0.000 0.949 27 G HN 0.694 nan 8.290 nan 0.000 0.476 28 A N -0.644 122.193 122.820 0.029 0.000 2.462 28 A HA 0.593 4.914 4.320 0.001 0.000 0.243 28 A C 0.667 178.257 177.584 0.011 0.000 1.076 28 A CA 0.175 52.224 52.037 0.021 0.000 0.773 28 A CB 0.450 19.457 19.000 0.013 0.000 1.010 28 A HN 1.638 nan 8.150 nan 0.000 0.493 29 V N 2.547 122.463 119.914 0.004 0.000 2.614 29 V HA 0.477 4.598 4.120 0.001 0.000 0.291 29 V C 0.980 177.051 176.094 -0.039 0.000 1.049 29 V CA 0.624 62.908 62.300 -0.026 0.000 1.038 29 V CB 0.942 32.757 31.823 -0.015 0.000 0.980 29 V HN 1.182 nan 8.190 nan 0.000 0.481 30 T N -0.568 113.939 114.554 -0.078 0.000 2.887 30 T HA 0.300 4.650 4.350 0.001 0.000 0.292 30 T C 1.118 175.725 174.700 -0.155 0.000 1.087 30 T CA 0.119 62.165 62.100 -0.090 0.000 1.009 30 T CB 1.556 70.377 68.868 -0.078 0.000 1.203 30 T HN 0.734 nan 8.240 nan 0.000 0.518 31 T N -0.963 113.486 114.554 -0.174 0.000 2.897 31 T HA -0.135 4.216 4.350 0.001 0.000 0.271 31 T C 1.998 176.341 174.700 -0.595 0.000 1.084 31 T CA 1.553 63.480 62.100 -0.287 0.000 1.123 31 T CB -0.978 67.763 68.868 -0.211 0.000 0.865 31 T HN 0.891 nan 8.240 nan 0.000 0.496 32 S N 1.125 116.569 115.700 -0.427 0.000 2.603 32 S HA 0.055 4.525 4.470 0.001 0.000 0.229 32 S C 1.440 175.876 174.600 -0.273 0.000 0.972 32 S CA 0.419 58.356 58.200 -0.439 0.000 0.935 32 S CB -0.787 62.335 63.200 -0.130 0.000 0.769 32 S HN 0.691 nan 8.310 nan 0.000 0.536 33 N N 0.046 118.584 118.700 -0.270 0.000 2.353 33 N HA 0.203 4.943 4.740 0.001 0.000 0.185 33 N C -0.809 174.704 175.510 0.007 0.000 1.098 33 N CA -0.081 52.880 53.050 -0.147 0.000 0.872 33 N CB -0.307 38.028 38.487 -0.254 0.000 0.970 33 N HN 0.363 nan 8.380 nan 0.000 0.467 34 Y N -0.045 120.236 120.300 -0.033 0.000 3.054 34 Y HA -0.312 4.238 4.550 0.001 0.000 0.210 34 Y C 0.551 176.420 175.900 -0.051 0.000 1.212 34 Y CA -0.216 57.859 58.100 -0.042 0.000 1.118 34 Y CB -2.348 36.060 38.460 -0.086 0.000 1.292 34 Y HN 0.061 nan 8.280 nan 0.000 0.533 35 A N 1.139 123.974 122.820 0.025 0.000 2.591 35 A HA 0.026 4.347 4.320 0.001 0.000 0.244 35 A C 0.595 178.178 177.584 -0.001 0.000 1.031 35 A CA 0.372 52.384 52.037 -0.041 0.000 0.767 35 A CB 0.044 19.028 19.000 -0.025 0.000 0.942 35 A HN 0.621 nan 8.150 nan 0.000 0.514 36 N N 0.915 119.542 118.700 -0.123 0.000 2.430 36 N HA 0.557 5.298 4.740 0.001 0.000 0.298 36 N C -1.494 173.927 175.510 -0.149 0.000 1.130 36 N CA -0.120 52.915 53.050 -0.025 0.000 0.894 36 N CB 1.375 39.846 38.487 -0.026 0.000 1.209 36 N HN 0.724 nan 8.380 nan 0.000 0.503 37 W N 0.852 122.232 121.300 0.132 0.000 2.781 37 W HA 0.502 5.162 4.660 0.000 0.000 0.333 37 W C -0.810 175.827 176.519 0.198 0.000 1.047 37 W CA -0.537 56.923 57.345 0.191 0.000 1.236 37 W CB 1.357 30.918 29.460 0.169 0.000 1.394 37 W HN -0.022 nan 8.180 nan 0.000 0.466 38 V N 2.688 122.897 119.914 0.492 0.000 2.876 38 V HA 0.460 4.581 4.120 0.001 0.000 0.312 38 V C -0.624 175.668 176.094 0.330 0.000 1.085 38 V CA -1.191 61.338 62.300 0.382 0.000 0.945 38 V CB 1.973 34.045 31.823 0.414 0.000 1.017 38 V HN 0.498 nan 8.190 nan 0.000 0.428 39 Q N 2.599 122.468 119.800 0.115 0.000 2.322 39 Q HA 0.468 4.808 4.340 0.001 0.000 0.265 39 Q C -0.915 174.936 176.000 -0.248 0.000 0.985 39 Q CA -0.427 55.243 55.803 -0.221 0.000 0.849 39 Q CB 1.928 30.453 28.738 -0.356 0.000 1.274 39 Q HN 0.870 nan 8.270 nan 0.000 0.449 40 E N 4.329 124.299 120.200 -0.385 0.000 2.145 40 E HA 0.304 4.655 4.350 0.001 0.000 0.270 40 E C -1.119 175.230 176.600 -0.418 0.000 0.906 40 E CA -0.514 55.497 56.400 -0.649 0.000 0.761 40 E CB 1.015 30.227 29.700 -0.814 0.000 1.116 40 E HN 0.417 nan 8.360 nan 0.000 0.408 41 K N 4.184 124.375 120.400 -0.348 0.000 2.221 41 K HA 0.442 4.763 4.320 0.001 0.000 0.243 41 K C -2.540 173.953 176.600 -0.178 0.000 0.968 41 K CA -2.228 53.934 56.287 -0.208 0.000 0.846 41 K CB 1.405 33.823 32.500 -0.138 0.000 1.141 41 K HN 0.393 nan 8.250 nan 0.000 0.434 42 P HA -0.067 nan 4.420 nan 0.000 0.264 42 P C -0.849 176.376 177.300 -0.126 0.000 1.179 42 P CA 0.812 63.834 63.100 -0.130 0.000 0.763 42 P CB 0.257 31.902 31.700 -0.091 0.000 0.806 43 D N 0.325 120.618 120.400 -0.179 0.000 3.124 43 D HA -0.148 4.492 4.640 0.001 0.000 0.212 43 D C -0.362 175.910 176.300 -0.046 0.000 1.092 43 D CA 0.526 54.444 54.000 -0.138 0.000 0.939 43 D CB -2.596 38.170 40.800 -0.057 0.000 1.088 43 D HN 0.760 nan 8.370 nan 0.000 0.432 44 H N -1.654 117.399 119.070 -0.030 0.000 2.677 44 H HA -0.202 4.355 4.556 0.002 0.000 0.321 44 H C -0.427 174.915 175.328 0.024 0.000 1.171 44 H CA 0.154 56.211 56.048 0.015 0.000 1.139 44 H CB -0.671 29.164 29.762 0.122 0.000 1.515 44 H HN 0.045 nan 8.280 nan 0.000 0.423 45 L N 1.721 122.920 121.223 -0.040 0.000 2.283 45 L HA 0.330 4.671 4.340 0.001 0.000 0.281 45 L C -0.024 176.759 176.870 -0.144 0.000 1.033 45 L CA 0.076 54.906 54.840 -0.016 0.000 0.848 45 L CB -0.142 41.896 42.059 -0.036 0.000 1.226 45 L HN 0.163 nan 8.230 nan 0.000 0.429 46 F N 1.540 121.502 119.950 0.020 0.000 2.399 46 F HA 0.627 5.155 4.527 0.002 0.000 0.334 46 F C 0.769 176.571 175.800 0.004 0.000 1.097 46 F CA -0.190 57.817 58.000 0.011 0.000 1.076 46 F CB 1.814 40.812 39.000 -0.003 0.000 1.162 46 F HN 0.260 nan 8.300 nan 0.000 0.495 47 T N 1.633 116.283 114.554 0.160 0.000 3.011 47 T HA 0.457 4.807 4.350 0.001 0.000 0.303 47 T C -0.066 174.695 174.700 0.101 0.000 0.997 47 T CA -0.914 61.239 62.100 0.088 0.000 1.007 47 T CB 1.424 70.294 68.868 0.004 0.000 1.017 47 T HN 0.852 nan 8.240 nan 0.000 0.443 48 G N 1.818 110.677 108.800 0.098 0.000 2.403 48 G HA2 0.503 4.464 3.960 0.001 0.000 0.259 48 G HA3 0.503 4.464 3.960 0.001 0.000 0.259 48 G C 0.515 175.450 174.900 0.058 0.000 1.244 48 G CA -0.396 44.767 45.100 0.106 0.000 0.849 48 G HN 0.729 nan 8.290 nan 0.000 0.532 49 L N 1.813 123.085 121.223 0.080 0.000 2.435 49 L HA 0.467 4.807 4.340 0.001 0.000 0.195 49 L C 0.619 177.534 176.870 0.076 0.000 1.072 49 L CA 0.381 55.223 54.840 0.004 0.000 0.833 49 L CB 0.066 42.075 42.059 -0.083 0.000 1.081 49 L HN 0.353 nan 8.230 nan 0.000 0.485 50 I N -0.899 119.776 120.570 0.175 0.000 2.769 50 I HA 0.608 4.779 4.170 0.001 0.000 0.298 50 I C -0.571 175.671 176.117 0.209 0.000 1.128 50 I CA -0.605 60.814 61.300 0.197 0.000 1.031 50 I CB 2.422 40.574 38.000 0.254 0.000 1.235 50 I HN -0.020 nan 8.210 nan 0.000 0.423 51 G N 1.357 110.249 108.800 0.154 0.000 2.672 51 G HA2 0.526 4.486 3.960 0.001 0.000 0.292 51 G HA3 0.526 4.486 3.960 0.001 0.000 0.292 51 G C 0.115 175.094 174.900 0.131 0.000 1.375 51 G CA -0.308 44.862 45.100 0.117 0.000 0.890 51 G HN 1.077 nan 8.290 nan 0.000 0.476 52 G N -0.368 108.526 108.800 0.156 0.000 2.323 52 G HA2 0.040 4.000 3.960 0.001 0.000 0.292 52 G HA3 0.040 4.000 3.960 0.001 0.000 0.292 52 G C 1.091 176.079 174.900 0.147 0.000 1.040 52 G CA 1.374 46.617 45.100 0.239 0.000 0.942 52 G HN 2.069 nan 8.290 nan 0.000 0.506 53 T N -1.593 113.046 114.554 0.142 0.000 13.029 53 T HA -0.397 3.953 4.350 0.001 0.000 0.417 53 T C 1.522 176.319 174.700 0.162 0.000 1.457 53 T CA 2.517 64.701 62.100 0.141 0.000 2.388 53 T CB -1.291 67.611 68.868 0.057 0.000 2.799 53 T HN 1.835 nan 8.240 nan 0.000 0.661 54 N N 1.855 120.625 118.700 0.116 0.000 2.118 54 N HA 0.176 4.916 4.740 0.001 0.000 0.226 54 N C -0.753 174.806 175.510 0.082 0.000 1.305 54 N CA -0.124 52.981 53.050 0.091 0.000 0.890 54 N CB -0.251 38.271 38.487 0.059 0.000 1.118 54 N HN 0.582 nan 8.380 nan 0.000 0.511 55 N N 0.597 119.351 118.700 0.091 0.000 2.434 55 N HA 0.259 4.999 4.740 0.001 0.000 0.272 55 N C -0.667 174.891 175.510 0.079 0.000 1.040 55 N CA -0.488 52.606 53.050 0.073 0.000 0.956 55 N CB 1.483 40.007 38.487 0.062 0.000 1.108 55 N HN -0.008 nan 8.380 nan 0.000 0.481 56 R N 1.435 121.976 120.500 0.069 0.000 2.390 56 R HA 0.457 4.797 4.340 0.001 0.000 0.291 56 R C 0.070 176.402 176.300 0.053 0.000 1.070 56 R CA -0.578 55.563 56.100 0.069 0.000 1.014 56 R CB 0.852 31.196 30.300 0.073 0.000 1.007 56 R HN 0.601 nan 8.270 nan 0.000 0.466 57 A N 4.846 127.695 122.820 0.048 0.000 2.366 57 A HA 0.308 4.628 4.320 0.001 0.000 0.249 57 A C -2.057 175.547 177.584 0.033 0.000 1.084 57 A CA -1.189 50.870 52.037 0.036 0.000 0.794 57 A CB -0.178 18.842 19.000 0.034 0.000 1.034 57 A HN 0.429 nan 8.150 nan 0.000 0.491 58 P HA 0.338 nan 4.420 nan 0.000 0.271 58 P C 0.918 178.235 177.300 0.030 0.000 1.216 58 P CA 1.577 64.693 63.100 0.027 0.000 0.776 58 P CB 0.821 32.533 31.700 0.020 0.000 0.881 59 G N 1.111 109.932 108.800 0.035 0.000 2.199 59 G HA2 -0.223 3.737 3.960 0.001 0.000 0.254 59 G HA3 -0.223 3.737 3.960 0.001 0.000 0.254 59 G C 0.122 175.054 174.900 0.052 0.000 0.982 59 G CA -0.114 45.010 45.100 0.039 0.000 0.632 59 G HN 0.530 nan 8.290 nan 0.000 0.529 60 V N 2.709 122.655 119.914 0.054 0.000 2.555 60 V HA 0.375 4.495 4.120 0.001 0.000 0.286 60 V C -1.136 175.045 176.094 0.146 0.000 1.044 60 V CA -1.022 61.321 62.300 0.071 0.000 1.026 60 V CB 1.088 32.930 31.823 0.030 0.000 0.981 60 V HN 0.166 nan 8.190 nan 0.000 0.480 61 P HA 0.082 nan 4.420 nan 0.000 0.266 61 P C 0.489 177.931 177.300 0.237 0.000 1.195 61 P CA 0.071 63.314 63.100 0.238 0.000 0.768 61 P CB 0.687 32.569 31.700 0.303 0.000 0.838 62 A N 4.252 127.140 122.820 0.113 0.000 2.121 62 A HA -0.179 4.141 4.320 0.001 0.000 0.218 62 A C 1.923 179.522 177.584 0.026 0.000 1.154 62 A CA 1.115 53.195 52.037 0.073 0.000 0.679 62 A CB -0.807 18.214 19.000 0.035 0.000 0.795 62 A HN 0.672 nan 8.150 nan 0.000 0.458 63 R N -1.552 118.922 120.500 -0.044 0.000 2.241 63 R HA -0.002 4.339 4.340 0.001 0.000 0.224 63 R C -0.493 175.636 176.300 -0.286 0.000 1.101 63 R CA 0.585 56.568 56.100 -0.197 0.000 0.995 63 R CB -0.565 29.556 30.300 -0.297 0.000 0.870 63 R HN 0.346 nan 8.270 nan 0.000 0.463 64 F N 2.201 122.124 119.950 -0.046 0.000 2.411 64 F HA 0.264 4.791 4.527 0.000 0.000 0.355 64 F C 0.328 176.083 175.800 -0.076 0.000 1.117 64 F CA -0.435 57.520 58.000 -0.076 0.000 1.139 64 F CB 1.451 40.431 39.000 -0.032 0.000 1.120 64 F HN 0.080 nan 8.300 nan 0.000 0.493 65 S N 1.821 117.541 115.700 0.034 0.000 2.549 65 S HA 0.918 5.388 4.470 0.001 0.000 0.280 65 S C -0.541 174.020 174.600 -0.064 0.000 1.109 65 S CA -0.875 57.325 58.200 -0.001 0.000 0.905 65 S CB 1.820 65.008 63.200 -0.020 0.000 1.081 65 S HN 0.822 nan 8.310 nan 0.000 0.477 66 G N 0.392 109.180 108.800 -0.020 0.000 2.453 66 G HA2 0.774 4.735 3.960 0.001 0.000 0.323 66 G HA3 0.774 4.735 3.960 0.001 0.000 0.323 66 G C -0.577 174.342 174.900 0.030 0.000 1.198 66 G CA -0.396 44.696 45.100 -0.012 0.000 0.959 66 G HN 1.697 nan 8.290 nan 0.000 0.482 67 S N -0.349 115.383 115.700 0.054 0.000 2.683 67 S HA 0.622 5.092 4.470 0.001 0.000 0.269 67 S C -1.501 173.144 174.600 0.075 0.000 1.165 67 S CA -0.919 57.310 58.200 0.049 0.000 0.840 67 S CB 0.864 64.073 63.200 0.015 0.000 1.169 67 S HN 0.608 nan 8.310 nan 0.000 0.490 68 L N 1.133 122.385 121.223 0.049 0.000 2.313 68 L HA 0.623 4.964 4.340 0.001 0.000 0.283 68 L C -1.074 175.816 176.870 0.035 0.000 1.013 68 L CA -0.688 54.181 54.840 0.049 0.000 0.816 68 L CB 1.388 43.463 42.059 0.026 0.000 1.236 68 L HN 0.604 nan 8.230 nan 0.000 0.419 69 I N 2.959 123.554 120.570 0.041 0.000 2.411 69 I HA 0.426 4.596 4.170 0.001 0.000 0.284 69 I C 0.958 177.092 176.117 0.029 0.000 1.012 69 I CA -0.155 61.161 61.300 0.028 0.000 1.119 69 I CB 1.495 39.510 38.000 0.024 0.000 1.261 69 I HN 0.874 nan 8.210 nan 0.000 0.448 70 G N 6.277 115.089 108.800 0.020 0.000 2.622 70 G HA2 -0.357 3.604 3.960 0.001 0.000 0.307 70 G HA3 -0.357 3.604 3.960 0.001 0.000 0.307 70 G C 0.649 175.562 174.900 0.022 0.000 1.226 70 G CA 0.508 45.619 45.100 0.019 0.000 0.997 70 G HN 0.611 nan 8.290 nan 0.000 0.551 71 N N 1.979 120.694 118.700 0.026 0.000 2.398 71 N HA 0.154 4.895 4.740 0.001 0.000 0.188 71 N C 0.640 176.171 175.510 0.036 0.000 1.122 71 N CA 0.924 53.990 53.050 0.027 0.000 0.866 71 N CB 0.255 38.758 38.487 0.027 0.000 0.970 71 N HN 0.579 nan 8.380 nan 0.000 0.462 72 K N -0.192 120.237 120.400 0.049 0.000 2.281 72 K HA 0.667 4.988 4.320 0.001 0.000 0.242 72 K C -0.694 175.965 176.600 0.098 0.000 0.971 72 K CA -0.902 55.428 56.287 0.072 0.000 0.834 72 K CB 2.209 34.763 32.500 0.089 0.000 1.181 72 K HN -0.130 nan 8.250 nan 0.000 0.435 73 A N 0.880 123.784 122.820 0.139 0.000 2.327 73 A HA 0.682 5.002 4.320 0.001 0.000 0.283 73 A C -0.749 177.065 177.584 0.384 0.000 1.127 73 A CA -0.321 51.856 52.037 0.233 0.000 0.810 73 A CB 0.611 19.743 19.000 0.221 0.000 1.066 73 A HN 0.695 nan 8.150 nan 0.000 0.492 74 A N 1.330 124.347 122.820 0.328 0.000 2.449 74 A HA 0.654 4.975 4.320 0.001 0.000 0.302 74 A C -1.214 176.243 177.584 -0.212 0.000 1.048 74 A CA -0.452 51.671 52.037 0.143 0.000 0.708 74 A CB 1.247 20.268 19.000 0.035 0.000 1.274 74 A HN 1.569 nan 8.150 nan 0.000 0.410 75 L N 1.852 122.639 121.223 -0.726 0.000 2.298 75 L HA 0.681 5.022 4.340 0.001 0.000 0.284 75 L C -0.436 176.126 176.870 -0.512 0.000 1.013 75 L CA 0.358 54.604 54.840 -0.989 0.000 0.824 75 L CB 1.681 42.588 42.059 -1.920 0.000 1.221 75 L HN 0.619 nan 8.230 nan 0.000 0.418 76 T N 6.501 120.863 114.554 -0.321 0.000 2.794 76 T HA 0.583 4.933 4.350 0.001 0.000 0.280 76 T C -0.057 174.497 174.700 -0.243 0.000 0.987 76 T CA -0.081 61.879 62.100 -0.234 0.000 0.993 76 T CB 0.830 69.603 68.868 -0.158 0.000 0.939 76 T HN 0.424 nan 8.240 nan 0.000 0.449 77 I N 3.221 123.622 120.570 -0.282 0.000 2.359 77 I HA 0.236 4.407 4.170 0.001 0.000 0.284 77 I C 0.163 176.107 176.117 -0.288 0.000 1.018 77 I CA -0.660 60.407 61.300 -0.388 0.000 1.173 77 I CB 1.207 38.931 38.000 -0.460 0.000 1.326 77 I HN 0.509 nan 8.210 nan 0.000 0.462 78 T N 4.598 118.995 114.554 -0.261 0.000 2.747 78 T HA 0.448 4.798 4.350 0.001 0.000 0.301 78 T C 0.653 175.248 174.700 -0.175 0.000 0.952 78 T CA -0.347 61.646 62.100 -0.179 0.000 0.983 78 T CB 0.776 69.564 68.868 -0.133 0.000 0.930 78 T HN 1.012 nan 8.240 nan 0.000 0.494 79 G N 2.769 111.481 108.800 -0.148 0.000 2.756 79 G HA2 0.104 4.065 3.960 0.001 0.000 0.272 79 G HA3 0.104 4.065 3.960 0.001 0.000 0.272 79 G C 0.134 174.947 174.900 -0.145 0.000 1.128 79 G CA -0.628 44.398 45.100 -0.123 0.000 1.145 79 G HN 1.129 nan 8.290 nan 0.000 0.545 80 A N 1.300 124.038 122.820 -0.138 0.000 2.540 80 A HA 0.545 4.865 4.320 0.001 0.000 0.239 80 A C 0.674 178.209 177.584 -0.082 0.000 1.061 80 A CA 0.498 52.457 52.037 -0.130 0.000 0.758 80 A CB 0.376 19.316 19.000 -0.100 0.000 0.991 80 A HN 0.645 nan 8.150 nan 0.000 0.502 81 Q N 0.581 120.343 119.800 -0.064 0.000 2.297 81 Q HA 0.340 4.680 4.340 0.001 0.000 0.268 81 Q C 1.497 177.502 176.000 0.007 0.000 1.045 81 Q CA 0.266 56.055 55.803 -0.023 0.000 0.861 81 Q CB 1.313 30.045 28.738 -0.011 0.000 1.344 81 Q HN 0.947 nan 8.270 nan 0.000 0.452 82 T N -1.960 112.601 114.554 0.011 0.000 2.788 82 T HA -0.182 4.168 4.350 0.001 0.000 0.268 82 T C 1.149 175.872 174.700 0.038 0.000 1.044 82 T CA 1.641 63.753 62.100 0.020 0.000 1.139 82 T CB -0.016 68.859 68.868 0.012 0.000 0.867 82 T HN 0.691 nan 8.240 nan 0.000 0.454 83 E N 1.514 121.741 120.200 0.046 0.000 2.409 83 E HA -0.148 4.202 4.350 0.001 0.000 0.198 83 E C 0.859 177.524 176.600 0.108 0.000 1.024 83 E CA 0.992 57.430 56.400 0.062 0.000 0.861 83 E CB -0.430 29.307 29.700 0.062 0.000 0.788 83 E HN 0.487 nan 8.360 nan 0.000 0.521 84 D N 1.563 122.045 120.400 0.136 0.000 2.363 84 D HA -0.055 4.585 4.640 0.001 0.000 0.220 84 D C 0.300 176.755 176.300 0.257 0.000 0.994 84 D CA 0.326 54.478 54.000 0.253 0.000 0.890 84 D CB -0.161 40.757 40.800 0.197 0.000 0.906 84 D HN 0.412 nan 8.370 nan 0.000 0.530 85 E N 0.623 120.907 120.200 0.139 0.000 2.406 85 E HA 0.267 4.618 4.350 0.001 0.000 0.258 85 E C -0.501 176.146 176.600 0.078 0.000 1.043 85 E CA -0.234 56.233 56.400 0.111 0.000 0.929 85 E CB 0.258 29.991 29.700 0.054 0.000 0.969 85 E HN 0.121 nan 8.360 nan 0.000 0.462 86 A N 4.246 127.119 122.820 0.090 0.000 2.410 86 A HA 0.437 4.757 4.320 0.001 0.000 0.300 86 A C -1.500 176.020 177.584 -0.107 0.000 1.077 86 A CA -0.850 51.134 52.037 -0.089 0.000 0.610 86 A CB 0.664 19.492 19.000 -0.287 0.000 1.371 86 A HN 0.535 nan 8.150 nan 0.000 0.510 87 I N 0.818 121.231 120.570 -0.262 0.000 2.339 87 I HA 0.434 4.605 4.170 0.001 0.000 0.290 87 I C -1.452 174.423 176.117 -0.403 0.000 0.994 87 I CA -0.313 60.837 61.300 -0.250 0.000 1.191 87 I CB 1.229 39.080 38.000 -0.249 0.000 1.343 87 I HN 0.534 nan 8.210 nan 0.000 0.458 88 Y N 5.998 126.225 120.300 -0.121 0.000 2.331 88 Y HA 0.473 5.023 4.550 0.000 0.000 0.338 88 Y C -0.442 175.461 175.900 0.005 0.000 0.976 88 Y CA -0.511 57.635 58.100 0.077 0.000 1.137 88 Y CB 0.940 39.533 38.460 0.222 0.000 1.172 88 Y HN 0.312 nan 8.280 nan 0.000 0.478 89 F N 2.812 122.983 119.950 0.368 0.000 2.443 89 F HA 0.543 5.071 4.527 0.001 0.000 0.335 89 F C 0.341 176.249 175.800 0.181 0.000 1.104 89 F CA -1.041 57.133 58.000 0.290 0.000 1.013 89 F CB 0.989 40.167 39.000 0.297 0.000 1.136 89 F HN 0.540 nan 8.300 nan 0.000 0.470 90 c N 1.451 120.078 118.600 0.045 0.000 2.399 90 c HA 0.997 5.567 4.570 0.001 0.000 0.348 90 c C -0.289 173.681 174.090 -0.199 0.000 1.183 90 c CA -0.714 55.297 56.329 -0.529 0.000 2.023 90 c CB 0.636 42.357 42.510 -1.316 0.000 2.361 90 c HN 1.072 nan 8.230 nan 0.000 0.521 91 A N 2.436 125.043 122.820 -0.354 0.000 2.455 91 A HA 0.800 5.121 4.320 0.001 0.000 0.300 91 A C -1.159 176.241 177.584 -0.307 0.000 1.040 91 A CA -0.524 51.274 52.037 -0.398 0.000 0.697 91 A CB 0.849 19.389 19.000 -0.767 0.000 1.265 91 A HN 1.009 nan 8.150 nan 0.000 0.407 92 L N 2.133 123.206 121.223 -0.250 0.000 2.346 92 L HA 0.480 4.820 4.340 0.001 0.000 0.276 92 L C -0.465 176.232 176.870 -0.288 0.000 1.006 92 L CA -0.545 54.128 54.840 -0.277 0.000 0.817 92 L CB 1.834 43.668 42.059 -0.375 0.000 1.272 92 L HN 0.838 nan 8.230 nan 0.000 0.421 93 W N 3.427 124.481 121.300 -0.409 0.000 2.338 93 W HA 0.304 4.964 4.660 0.000 0.000 0.307 93 W C -1.532 174.716 176.519 -0.451 0.000 1.167 93 W CA -0.437 56.725 57.345 -0.304 0.000 1.208 93 W CB 1.035 30.440 29.460 -0.091 0.000 1.228 93 W HN 0.441 nan 8.180 nan 0.000 0.499 94 Y N 4.823 124.596 120.300 -0.878 0.000 2.915 94 Y HA 0.056 4.607 4.550 0.001 0.000 0.350 94 Y C 1.316 176.807 175.900 -0.681 0.000 1.061 94 Y CA -0.218 57.501 58.100 -0.636 0.000 1.179 94 Y CB 0.477 38.578 38.460 -0.597 0.000 1.180 94 Y HN 0.538 nan 8.280 nan 0.000 0.605 95 S N 0.962 116.431 115.700 -0.384 0.000 2.967 95 S HA -0.363 4.107 4.470 0.001 0.000 0.297 95 S C 0.978 175.549 174.600 -0.048 0.000 1.312 95 S CA 2.203 60.375 58.200 -0.047 0.000 1.163 95 S CB -0.869 62.357 63.200 0.043 0.000 1.377 95 S HN 0.980 nan 8.310 nan 0.000 0.724 96 N N -1.384 117.023 118.700 -0.489 0.000 1.960 96 N HA 0.001 4.741 4.740 0.001 0.000 0.271 96 N C -0.250 174.849 175.510 -0.684 0.000 1.288 96 N CA 0.560 53.481 53.050 -0.215 0.000 0.759 96 N CB 0.024 38.526 38.487 0.025 0.000 1.444 96 N HN 0.707 nan 8.380 nan 0.000 0.574 97 H N -0.548 117.801 119.070 -1.202 0.000 2.946 97 H HA 0.596 5.153 4.556 0.001 0.000 0.365 97 H C -1.346 173.515 175.328 -0.779 0.000 1.197 97 H CA -0.984 54.574 56.048 -0.817 0.000 1.131 97 H CB 1.437 31.018 29.762 -0.301 0.000 1.849 97 H HN 0.027 nan 8.280 nan 0.000 0.555 98 L N 1.862 122.922 121.223 -0.272 0.000 2.322 98 L HA 0.502 4.843 4.340 0.001 0.000 0.279 98 L C -0.882 175.909 176.870 -0.132 0.000 1.036 98 L CA -1.084 53.692 54.840 -0.107 0.000 0.807 98 L CB 1.582 43.672 42.059 0.052 0.000 1.226 98 L HN 0.416 nan 8.230 nan 0.000 0.433 99 V N 3.778 123.611 119.914 -0.134 0.000 2.656 99 V HA 0.411 4.531 4.120 0.001 0.000 0.307 99 V C -0.583 175.444 176.094 -0.113 0.000 1.051 99 V CA -0.581 61.706 62.300 -0.022 0.000 0.893 99 V CB 1.983 33.861 31.823 0.092 0.000 0.999 99 V HN 0.441 nan 8.190 nan 0.000 0.426 100 F N 1.872 121.849 119.950 0.045 0.000 2.397 100 F HA 0.691 5.219 4.527 0.001 0.000 0.331 100 F C 1.176 177.027 175.800 0.084 0.000 1.090 100 F CA 0.087 58.116 58.000 0.048 0.000 1.065 100 F CB 1.394 40.406 39.000 0.019 0.000 1.184 100 F HN 0.615 nan 8.300 nan 0.000 0.499 101 G N 0.470 109.448 108.800 0.296 0.000 2.621 101 G HA2 0.373 4.333 3.960 0.001 0.000 0.271 101 G HA3 0.373 4.333 3.960 0.001 0.000 0.271 101 G C 0.955 176.053 174.900 0.329 0.000 1.236 101 G CA -0.299 44.934 45.100 0.222 0.000 0.958 101 G HN 0.900 nan 8.290 nan 0.000 0.512 102 G N -1.599 107.339 108.800 0.229 0.000 2.813 102 G HA2 0.481 4.442 3.960 0.001 0.000 0.209 102 G HA3 0.481 4.442 3.960 0.001 0.000 0.209 102 G C 0.941 175.951 174.900 0.184 0.000 1.150 102 G CA 0.929 46.171 45.100 0.236 0.000 0.785 102 G HN 1.949 nan 8.290 nan 0.000 0.535 103 G N -1.556 107.264 108.800 0.034 0.000 2.719 103 G HA2 0.103 4.063 3.960 0.001 0.000 0.686 103 G HA3 0.103 4.063 3.960 0.001 0.000 0.686 103 G C -0.569 174.219 174.900 -0.188 0.000 1.201 103 G CA -0.378 44.441 45.100 -0.467 0.000 0.768 103 G HN 0.536 nan 8.290 nan 0.000 0.629 104 T N 2.172 116.655 114.554 -0.119 0.000 2.809 104 T HA 0.486 4.837 4.350 0.001 0.000 0.284 104 T C 0.374 175.096 174.700 0.036 0.000 0.992 104 T CA -0.552 61.562 62.100 0.024 0.000 0.957 104 T CB 1.442 70.390 68.868 0.134 0.000 0.942 104 T HN 0.698 nan 8.240 nan 0.000 0.439 105 K N 3.867 124.275 120.400 0.014 0.000 2.316 105 K HA 0.363 4.684 4.320 0.001 0.000 0.289 105 K C -0.674 175.972 176.600 0.077 0.000 1.070 105 K CA -0.653 55.653 56.287 0.030 0.000 0.928 105 K CB 0.306 32.809 32.500 0.006 0.000 1.039 105 K HN 0.345 nan 8.250 nan 0.000 0.480 106 L N 4.330 125.638 121.223 0.142 0.000 2.275 106 L HA 0.345 4.685 4.340 0.001 0.000 0.288 106 L C -0.890 176.032 176.870 0.087 0.000 1.046 106 L CA 0.314 55.228 54.840 0.124 0.000 0.805 106 L CB 1.745 43.916 42.059 0.185 0.000 1.193 106 L HN 0.570 nan 8.230 nan 0.000 0.426 107 T N 4.586 119.169 114.554 0.047 0.000 2.797 107 T HA 0.564 4.915 4.350 0.001 0.000 0.279 107 T C -0.725 173.988 174.700 0.022 0.000 0.991 107 T CA -0.386 61.734 62.100 0.032 0.000 0.979 107 T CB 1.410 70.290 68.868 0.019 0.000 0.943 107 T HN 0.334 nan 8.240 nan 0.000 0.444 108 V N 5.318 125.245 119.914 0.022 0.000 2.357 108 V HA 0.391 4.512 4.120 0.001 0.000 0.284 108 V C 0.352 176.448 176.094 0.004 0.000 1.018 108 V CA -0.804 61.502 62.300 0.010 0.000 0.841 108 V CB 0.827 32.658 31.823 0.014 0.000 0.991 108 V HN 0.756 nan 8.190 nan 0.000 0.437 109 L N 0.000 121.222 121.223 -0.002 0.000 2.949 109 L HA 0.000 4.341 4.340 0.001 0.000 0.249 109 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 109 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502