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 2z9h_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKLAVVTGQI VCTVRHHGLA HDKLLMVEMI DPQGNPDGQC AVAIDNIGAG DATA SEQUENCE TGEWVLLVSG SSARQAHKSE TSPVDLCVIG IVDEVVSGGQ VIFHKL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 K N 3.834 124.211 120.400 -0.038 0.000 2.477 2 K HA 0.670 4.997 4.320 0.011 0.000 0.255 2 K C -1.523 175.031 176.600 -0.078 0.000 0.952 2 K CA -0.969 55.283 56.287 -0.059 0.000 0.826 2 K CB 2.747 35.206 32.500 -0.069 0.000 1.331 2 K HN 0.606 nan 8.250 nan 0.000 0.437 3 L N 1.518 122.673 121.223 -0.112 0.000 2.395 3 L HA 0.621 4.968 4.340 0.011 0.000 0.269 3 L C -0.318 176.399 176.870 -0.254 0.000 1.133 3 L CA -0.075 54.660 54.840 -0.175 0.000 0.812 3 L CB 1.328 43.254 42.059 -0.222 0.000 1.125 3 L HN 0.919 nan 8.230 nan 0.000 0.452 4 A N 2.585 125.223 122.820 -0.303 0.000 2.612 4 A HA 0.738 5.064 4.320 0.011 0.000 0.293 4 A C -1.504 175.840 177.584 -0.400 0.000 1.075 4 A CA -0.505 51.337 52.037 -0.324 0.000 0.680 4 A CB 1.642 20.533 19.000 -0.183 0.000 1.279 4 A HN 0.305 nan 8.150 nan 0.000 0.411 5 V N 0.724 120.413 119.914 -0.375 0.000 2.513 5 V HA 0.447 4.573 4.120 0.011 0.000 0.299 5 V C 0.018 176.057 176.094 -0.091 0.000 1.035 5 V CA -0.747 61.401 62.300 -0.253 0.000 0.889 5 V CB 1.582 33.255 31.823 -0.249 0.000 0.988 5 V HN 0.658 nan 8.190 nan 0.000 0.440 6 V N 4.393 124.303 119.914 -0.007 0.000 2.397 6 V HA 0.102 4.229 4.120 0.011 0.000 0.262 6 V C 1.527 177.633 176.094 0.020 0.000 1.047 6 V CA 0.782 63.087 62.300 0.009 0.000 1.003 6 V CB 0.698 32.541 31.823 0.035 0.000 1.037 6 V HN 1.150 nan 8.190 nan 0.000 0.480 7 T N 1.266 115.820 114.554 0.001 0.000 3.057 7 T HA 0.454 4.810 4.350 0.011 0.000 0.254 7 T C 0.820 175.527 174.700 0.012 0.000 1.094 7 T CA 0.562 62.667 62.100 0.007 0.000 1.088 7 T CB 0.518 69.381 68.868 -0.009 0.000 0.934 7 T HN 0.966 nan 8.240 nan 0.000 0.497 8 G N -0.127 108.679 108.800 0.010 0.000 2.393 8 G HA2 0.483 4.450 3.960 0.011 0.000 0.264 8 G HA3 0.483 4.450 3.960 0.011 0.000 0.264 8 G C -2.186 172.720 174.900 0.009 0.000 1.221 8 G CA -0.514 44.593 45.100 0.011 0.000 0.912 8 G HN 0.534 nan 8.290 nan 0.000 0.483 9 Q N -0.850 118.955 119.800 0.008 0.000 2.377 9 Q HA 0.689 5.036 4.340 0.011 0.000 0.279 9 Q C -2.024 173.978 176.000 0.004 0.000 1.049 9 Q CA -0.693 55.114 55.803 0.008 0.000 0.825 9 Q CB 2.434 31.180 28.738 0.013 0.000 1.401 9 Q HN 0.479 nan 8.270 nan 0.000 0.404 10 I N 2.258 122.829 120.570 0.001 0.000 2.603 10 I HA 0.473 4.650 4.170 0.011 0.000 0.300 10 I C -1.103 175.014 176.117 0.000 0.000 1.017 10 I CA -0.724 60.575 61.300 -0.002 0.000 1.098 10 I CB 2.330 40.324 38.000 -0.010 0.000 1.279 10 I HN 0.506 nan 8.210 nan 0.000 0.437 11 V N 5.090 125.004 119.914 -0.000 0.000 2.376 11 V HA 0.353 4.480 4.120 0.011 0.000 0.287 11 V C -1.006 175.085 176.094 -0.004 0.000 1.015 11 V CA -0.504 61.797 62.300 0.002 0.000 0.834 11 V CB 1.329 33.156 31.823 0.007 0.000 1.001 11 V HN 0.775 nan 8.190 nan 0.000 0.428 12 C N 3.841 123.136 119.300 -0.009 0.000 2.335 12 C HA 0.350 4.817 4.460 0.011 0.000 0.318 12 C C 1.772 176.749 174.990 -0.022 0.000 1.150 12 C CA -0.343 58.664 59.018 -0.018 0.000 1.466 12 C CB 0.468 28.191 27.740 -0.027 0.000 2.024 12 C HN 0.964 nan 8.230 nan 0.000 0.429 13 T N 1.108 115.652 114.554 -0.016 0.000 2.732 13 T HA -0.060 4.296 4.350 0.011 0.000 0.261 13 T C 0.954 175.632 174.700 -0.037 0.000 1.040 13 T CA 1.114 63.206 62.100 -0.014 0.000 1.145 13 T CB 0.022 68.890 68.868 -0.001 0.000 0.866 13 T HN 0.487 nan 8.240 nan 0.000 0.427 14 V N 4.731 124.621 119.914 -0.040 0.000 2.415 14 V HA 0.341 4.467 4.120 0.011 0.000 0.267 14 V C 0.349 176.391 176.094 -0.086 0.000 1.042 14 V CA -0.187 62.074 62.300 -0.065 0.000 1.000 14 V CB -0.635 31.159 31.823 -0.049 0.000 1.015 14 V HN 0.450 nan 8.190 nan 0.000 0.478 15 R N 3.213 123.629 120.500 -0.141 0.000 2.734 15 R HA 0.403 4.749 4.340 0.011 0.000 0.271 15 R C -0.667 175.500 176.300 -0.221 0.000 1.021 15 R CA -0.987 55.036 56.100 -0.128 0.000 0.893 15 R CB 1.163 31.410 30.300 -0.087 0.000 1.244 15 R HN 0.594 nan 8.270 nan 0.000 0.464 16 H N 1.634 120.574 119.070 -0.216 0.000 3.070 16 H HA -0.011 4.538 4.556 -0.011 0.000 0.313 16 H C 0.305 175.512 175.328 -0.203 0.000 0.997 16 H CA 1.254 57.177 56.048 -0.209 0.000 1.438 16 H CB 0.565 30.264 29.762 -0.106 0.000 1.455 16 H HN 0.711 nan 8.280 nan 0.000 0.575 17 H N 2.272 121.327 119.070 -0.024 0.000 2.456 17 H HA -0.081 4.482 4.556 0.011 0.000 0.296 17 H C 2.012 177.417 175.328 0.129 0.000 1.079 17 H CA 1.092 57.149 56.048 0.014 0.000 1.322 17 H CB 0.279 30.008 29.762 -0.055 0.000 1.388 17 H HN 0.785 nan 8.280 nan 0.000 0.538 18 G N 0.018 109.089 108.800 0.451 0.000 2.776 18 G HA2 -0.082 3.884 3.960 0.011 0.000 0.209 18 G HA3 -0.082 3.884 3.960 0.011 0.000 0.209 18 G C 1.100 176.098 174.900 0.164 0.000 1.145 18 G CA 0.126 45.399 45.100 0.287 0.000 0.791 18 G HN 0.339 nan 8.290 nan 0.000 0.530 19 L N -0.600 120.692 121.223 0.115 0.000 2.592 19 L HA 0.347 4.694 4.340 0.011 0.000 0.227 19 L C 2.102 179.032 176.870 0.099 0.000 1.127 19 L CA 0.198 55.064 54.840 0.044 0.000 0.884 19 L CB -0.262 41.778 42.059 -0.032 0.000 1.065 19 L HN 0.357 nan 8.230 nan 0.000 0.457 20 A N 0.865 123.735 122.820 0.083 0.000 5.295 20 A HA -0.388 3.939 4.320 0.011 0.000 0.313 20 A C 0.718 178.226 177.584 -0.127 0.000 1.912 20 A CA 1.962 54.032 52.037 0.056 0.000 0.714 20 A CB -1.093 17.995 19.000 0.148 0.000 1.319 20 A HN 0.573 nan 8.150 nan 0.000 0.375 21 H N 0.510 119.627 119.070 0.079 0.000 2.665 21 H HA 0.380 4.945 4.556 0.015 0.000 0.248 21 H C -1.050 174.313 175.328 0.058 0.000 1.175 21 H CA -0.007 56.077 56.048 0.059 0.000 0.952 21 H CB 0.221 30.010 29.762 0.045 0.000 1.883 21 H HN 0.523 nan 8.280 nan 0.000 0.623 22 D N 0.989 121.480 120.400 0.153 0.000 2.341 22 D HA 0.069 4.715 4.640 0.011 0.000 0.245 22 D C 0.514 176.867 176.300 0.088 0.000 1.106 22 D CA -0.182 53.897 54.000 0.132 0.000 0.905 22 D CB 1.134 42.051 40.800 0.194 0.000 1.202 22 D HN 0.114 nan 8.370 nan 0.000 0.426 23 K N 0.822 121.266 120.400 0.073 0.000 2.295 23 K HA 0.281 4.607 4.320 0.011 0.000 0.270 23 K C -0.698 175.921 176.600 0.031 0.000 1.011 23 K CA -0.145 56.171 56.287 0.048 0.000 0.953 23 K CB 0.371 32.897 32.500 0.044 0.000 0.956 23 K HN 0.319 nan 8.250 nan 0.000 0.477 24 L N 6.104 127.336 121.223 0.015 0.000 2.295 24 L HA 0.363 4.709 4.340 0.011 0.000 0.281 24 L C -0.849 176.021 176.870 -0.000 0.000 1.018 24 L CA -0.589 54.249 54.840 -0.002 0.000 0.841 24 L CB 0.670 42.721 42.059 -0.014 0.000 1.218 24 L HN 0.450 nan 8.230 nan 0.000 0.424 25 L N 3.763 124.986 121.223 -0.001 0.000 2.307 25 L HA 0.456 4.802 4.340 0.011 0.000 0.282 25 L C 0.221 177.085 176.870 -0.010 0.000 1.051 25 L CA -0.603 54.237 54.840 0.000 0.000 0.804 25 L CB 1.403 43.466 42.059 0.006 0.000 1.197 25 L HN 0.501 nan 8.230 nan 0.000 0.431 26 M N 4.595 124.190 119.600 -0.009 0.000 2.268 26 M HA 0.196 4.682 4.480 0.011 0.000 0.349 26 M C -0.349 175.938 176.300 -0.022 0.000 1.485 26 M CA -0.004 55.286 55.300 -0.016 0.000 1.094 26 M CB 0.661 33.254 32.600 -0.012 0.000 1.843 26 M HN 0.424 nan 8.290 nan 0.000 0.460 27 V N 1.844 121.737 119.914 -0.035 0.000 2.656 27 V HA 0.661 4.787 4.120 0.011 0.000 0.307 27 V C -0.761 175.292 176.094 -0.068 0.000 1.051 27 V CA -0.842 61.427 62.300 -0.053 0.000 0.893 27 V CB 2.176 33.965 31.823 -0.056 0.000 0.999 27 V HN 0.893 nan 8.190 nan 0.000 0.426 28 E N 3.659 123.804 120.200 -0.093 0.000 2.182 28 E HA 0.536 4.892 4.350 0.011 0.000 0.258 28 E C -0.643 175.863 176.600 -0.156 0.000 0.879 28 E CA -1.054 55.283 56.400 -0.104 0.000 0.754 28 E CB 1.614 31.261 29.700 -0.088 0.000 1.162 28 E HN 0.812 nan 8.360 nan 0.000 0.419 29 M N 3.716 123.232 119.600 -0.140 0.000 2.245 29 M HA 0.104 4.591 4.480 0.011 0.000 0.335 29 M C -0.313 175.856 176.300 -0.218 0.000 1.155 29 M CA 0.626 55.824 55.300 -0.170 0.000 1.055 29 M CB 0.254 32.781 32.600 -0.123 0.000 1.670 29 M HN 0.515 nan 8.290 nan 0.000 0.447 30 I N 3.899 124.291 120.570 -0.297 0.000 2.342 30 I HA 0.135 4.311 4.170 0.011 0.000 0.291 30 I C 0.215 176.193 176.117 -0.231 0.000 1.010 30 I CA -0.857 60.222 61.300 -0.368 0.000 1.308 30 I CB 0.991 38.595 38.000 -0.660 0.000 1.400 30 I HN 0.694 nan 8.210 nan 0.000 0.488 31 D N 8.871 129.170 120.400 -0.168 0.000 2.371 31 D HA 0.159 4.806 4.640 0.011 0.000 0.242 31 D C -2.595 173.660 176.300 -0.075 0.000 1.218 31 D CA -1.866 52.076 54.000 -0.097 0.000 0.945 31 D CB 0.265 41.027 40.800 -0.063 0.000 1.137 31 D HN 0.112 nan 8.370 nan 0.000 0.464 32 P HA 0.286 nan 4.420 nan 0.000 0.288 32 P C -1.111 176.190 177.300 0.002 0.000 1.363 32 P CA -0.276 62.814 63.100 -0.017 0.000 0.837 32 P CB 0.744 32.435 31.700 -0.014 0.000 0.981 33 Q N 2.296 122.110 119.800 0.023 0.000 2.295 33 Q HA 0.578 4.925 4.340 0.011 0.000 0.268 33 Q C 0.426 176.480 176.000 0.090 0.000 1.010 33 Q CA 0.079 55.907 55.803 0.041 0.000 0.856 33 Q CB 1.512 30.283 28.738 0.055 0.000 1.349 33 Q HN 0.521 nan 8.270 nan 0.000 0.412 34 G N 3.489 112.368 108.800 0.132 0.000 2.699 34 G HA2 -0.147 3.820 3.960 0.011 0.000 0.198 34 G HA3 -0.147 3.820 3.960 0.011 0.000 0.198 34 G C -0.161 174.900 174.900 0.268 0.000 1.033 34 G CA -0.146 45.124 45.100 0.283 0.000 0.728 34 G HN 0.549 nan 8.290 nan 0.000 0.484 35 N N 1.321 120.071 118.700 0.084 0.000 2.402 35 N HA 0.568 5.315 4.740 0.011 0.000 0.294 35 N C -2.940 172.517 175.510 -0.090 0.000 1.203 35 N CA -1.337 51.737 53.050 0.041 0.000 0.838 35 N CB 2.760 41.276 38.487 0.049 0.000 1.306 35 N HN 0.069 nan 8.380 nan 0.000 0.510 36 P HA 0.158 nan 4.420 nan 0.000 0.286 36 P C -0.953 176.293 177.300 -0.090 0.000 1.293 36 P CA 0.111 63.129 63.100 -0.138 0.000 0.770 36 P CB 0.485 32.122 31.700 -0.105 0.000 1.206 37 D N -3.953 116.394 120.400 -0.089 0.000 2.825 37 D HA 0.346 4.992 4.640 0.011 0.000 0.327 37 D C 1.269 177.536 176.300 -0.055 0.000 1.277 37 D CA -0.802 53.161 54.000 -0.062 0.000 0.950 37 D CB -0.472 40.291 40.800 -0.061 0.000 1.438 37 D HN 0.273 nan 8.370 nan 0.000 0.526 38 G N -1.144 107.630 108.800 -0.044 0.000 2.418 38 G HA2 -0.172 3.795 3.960 0.011 0.000 0.217 38 G HA3 -0.172 3.795 3.960 0.011 0.000 0.217 38 G C 0.503 175.377 174.900 -0.042 0.000 1.158 38 G CA 0.391 45.469 45.100 -0.037 0.000 0.771 38 G HN 0.420 nan 8.290 nan 0.000 0.545 39 Q N 0.708 120.479 119.800 -0.049 0.000 2.520 39 Q HA 0.063 4.409 4.340 0.011 0.000 0.320 39 Q C 0.406 176.373 176.000 -0.056 0.000 1.104 39 Q CA 0.336 56.109 55.803 -0.051 0.000 1.062 39 Q CB 0.206 28.908 28.738 -0.059 0.000 1.005 39 Q HN 0.508 nan 8.270 nan 0.000 0.390 40 C N 1.449 120.721 119.300 -0.046 0.000 2.470 40 C HA 0.980 5.447 4.460 0.011 0.000 0.341 40 C C -0.387 174.577 174.990 -0.044 0.000 1.190 40 C CA -0.113 58.877 59.018 -0.045 0.000 1.904 40 C CB 1.396 29.114 27.740 -0.036 0.000 2.354 40 C HN 0.902 nan 8.230 nan 0.000 0.509 41 A N 2.001 124.795 122.820 -0.044 0.000 2.566 41 A HA 0.724 5.051 4.320 0.011 0.000 0.290 41 A C -1.715 175.845 177.584 -0.039 0.000 1.071 41 A CA -0.389 51.623 52.037 -0.042 0.000 0.658 41 A CB 0.872 19.844 19.000 -0.047 0.000 1.285 41 A HN 1.500 nan 8.150 nan 0.000 0.427 42 V N 0.756 120.647 119.914 -0.038 0.000 2.448 42 V HA 0.719 4.845 4.120 0.011 0.000 0.295 42 V C 0.371 176.441 176.094 -0.040 0.000 1.025 42 V CA 0.066 62.344 62.300 -0.036 0.000 0.859 42 V CB 1.277 33.080 31.823 -0.034 0.000 0.988 42 V HN 1.585 nan 8.190 nan 0.000 0.431 43 A N 4.947 127.747 122.820 -0.033 0.000 2.330 43 A HA 0.828 5.155 4.320 0.011 0.000 0.327 43 A C -0.694 176.876 177.584 -0.023 0.000 1.155 43 A CA -0.600 51.418 52.037 -0.031 0.000 0.803 43 A CB 1.080 20.066 19.000 -0.024 0.000 1.208 43 A HN 0.754 nan 8.150 nan 0.000 0.477 44 I N 1.231 121.782 120.570 -0.031 0.000 2.696 44 I HA 0.347 4.524 4.170 0.011 0.000 0.284 44 I C -0.453 175.691 176.117 0.045 0.000 1.129 44 I CA 0.407 61.701 61.300 -0.009 0.000 1.410 44 I CB 0.925 38.879 38.000 -0.075 0.000 1.399 44 I HN 0.644 nan 8.210 nan 0.000 0.579 45 D N 4.437 124.879 120.400 0.069 0.000 2.788 45 D HA 0.333 4.979 4.640 0.011 0.000 0.247 45 D C -0.524 175.825 176.300 0.080 0.000 1.236 45 D CA -0.452 53.588 54.000 0.067 0.000 0.898 45 D CB 0.882 41.708 40.800 0.044 0.000 1.401 45 D HN 0.532 nan 8.370 nan 0.000 0.549 46 N N 3.661 122.403 118.700 0.070 0.000 2.159 46 N HA 0.117 4.864 4.740 0.011 0.000 0.217 46 N C 1.024 176.549 175.510 0.026 0.000 1.223 46 N CA -0.097 52.979 53.050 0.043 0.000 0.896 46 N CB -0.020 38.473 38.487 0.009 0.000 1.064 46 N HN 0.425 nan 8.380 nan 0.000 0.518 47 I N 0.213 120.801 120.570 0.030 0.000 2.400 47 I HA 0.167 4.344 4.170 0.011 0.000 0.248 47 I C 0.653 176.785 176.117 0.026 0.000 1.109 47 I CA 1.056 62.371 61.300 0.025 0.000 1.425 47 I CB -0.278 37.739 38.000 0.027 0.000 1.094 47 I HN 0.324 nan 8.210 nan 0.000 0.425 48 G N 2.004 110.822 108.800 0.031 0.000 2.919 48 G HA2 0.040 4.007 3.960 0.011 0.000 0.225 48 G HA3 0.040 4.007 3.960 0.011 0.000 0.225 48 G C -0.204 174.716 174.900 0.034 0.000 1.117 48 G CA -0.239 44.880 45.100 0.031 0.000 1.033 48 G HN 0.512 nan 8.290 nan 0.000 0.532 49 A N 0.070 122.913 122.820 0.038 0.000 2.306 49 A HA 0.966 5.293 4.320 0.011 0.000 0.314 49 A C 0.957 178.568 177.584 0.044 0.000 1.164 49 A CA 0.414 52.478 52.037 0.045 0.000 0.822 49 A CB 1.253 20.283 19.000 0.050 0.000 1.130 49 A HN 1.854 nan 8.150 nan 0.000 0.496 50 G N 0.135 108.965 108.800 0.050 0.000 2.511 50 G HA2 0.512 4.478 3.960 0.011 0.000 0.316 50 G HA3 0.512 4.478 3.960 0.011 0.000 0.316 50 G C -0.034 174.902 174.900 0.059 0.000 1.210 50 G CA -0.349 44.780 45.100 0.048 0.000 0.969 50 G HN 0.692 nan 8.290 nan 0.000 0.492 51 T N -0.140 114.445 114.554 0.053 0.000 2.928 51 T HA 0.393 4.749 4.350 0.011 0.000 0.305 51 T C 1.562 176.313 174.700 0.084 0.000 1.035 51 T CA 1.661 63.797 62.100 0.059 0.000 1.145 51 T CB 0.823 69.719 68.868 0.046 0.000 0.963 51 T HN 1.773 nan 8.240 nan 0.000 0.545 52 G N 2.861 111.726 108.800 0.109 0.000 2.299 52 G HA2 -0.218 3.749 3.960 0.011 0.000 0.237 52 G HA3 -0.218 3.749 3.960 0.011 0.000 0.237 52 G C 0.023 175.078 174.900 0.257 0.000 1.027 52 G CA -0.122 45.076 45.100 0.165 0.000 0.619 52 G HN 0.705 nan 8.290 nan 0.000 0.513 53 E N 0.150 120.478 120.200 0.213 0.000 2.360 53 E HA 0.297 4.654 4.350 0.011 0.000 0.269 53 E C -0.234 176.566 176.600 0.332 0.000 1.022 53 E CA -0.573 55.986 56.400 0.267 0.000 0.887 53 E CB 0.472 30.273 29.700 0.168 0.000 0.990 53 E HN 0.305 nan 8.360 nan 0.000 0.426 54 W N 2.935 124.217 121.300 -0.031 0.000 2.238 54 W HA 0.246 4.914 4.660 0.013 0.000 0.321 54 W C -0.059 176.399 176.519 -0.100 0.000 1.293 54 W CA -0.574 56.644 57.345 -0.211 0.000 1.204 54 W CB 0.325 29.391 29.460 -0.655 0.000 1.167 54 W HN 0.188 nan 8.180 nan 0.000 0.553 55 V N 1.971 121.922 119.914 0.062 0.000 3.001 55 V HA 0.638 4.764 4.120 0.011 0.000 0.314 55 V C -1.126 174.965 176.094 -0.004 0.000 1.099 55 V CA -1.476 60.846 62.300 0.036 0.000 0.989 55 V CB 1.912 33.744 31.823 0.015 0.000 1.040 55 V HN 0.171 nan 8.190 nan 0.000 0.434 56 L N 3.268 124.498 121.223 0.011 0.000 2.272 56 L HA 0.614 4.961 4.340 0.011 0.000 0.289 56 L C -0.311 176.553 176.870 -0.009 0.000 1.032 56 L CA -0.195 54.644 54.840 -0.002 0.000 0.810 56 L CB 0.847 42.916 42.059 0.016 0.000 1.205 56 L HN 0.641 nan 8.230 nan 0.000 0.422 57 L N 4.461 125.668 121.223 -0.026 0.000 2.317 57 L HA 0.651 4.998 4.340 0.011 0.000 0.281 57 L C -0.439 176.420 176.870 -0.019 0.000 1.024 57 L CA -0.820 54.005 54.840 -0.025 0.000 0.810 57 L CB 2.114 44.148 42.059 -0.042 0.000 1.240 57 L HN 0.280 nan 8.230 nan 0.000 0.427 58 V N 2.684 122.591 119.914 -0.011 0.000 2.555 58 V HA 0.666 4.793 4.120 0.011 0.000 0.302 58 V C 0.009 176.095 176.094 -0.013 0.000 1.038 58 V CA -0.113 62.181 62.300 -0.010 0.000 0.887 58 V CB 2.159 33.981 31.823 -0.000 0.000 0.991 58 V HN 0.941 nan 8.190 nan 0.000 0.434 59 S N 4.906 120.596 115.700 -0.017 0.000 2.766 59 S HA 0.981 5.458 4.470 0.011 0.000 0.307 59 S C 0.540 175.129 174.600 -0.019 0.000 1.121 59 S CA 0.141 58.328 58.200 -0.022 0.000 0.980 59 S CB 1.324 64.508 63.200 -0.027 0.000 1.159 59 S HN 2.523 nan 8.310 nan 0.000 0.546 60 G N 1.351 110.137 108.800 -0.023 0.000 2.575 60 G HA2 -0.322 3.644 3.960 0.011 0.000 0.267 60 G HA3 -0.322 3.644 3.960 0.011 0.000 0.267 60 G C 0.997 175.887 174.900 -0.016 0.000 1.264 60 G CA 1.266 46.353 45.100 -0.020 0.000 0.935 60 G HN 2.094 nan 8.290 nan 0.000 0.568 61 S N -0.844 114.849 115.700 -0.012 0.000 2.419 61 S HA -0.052 4.424 4.470 0.011 0.000 0.233 61 S C 2.457 177.057 174.600 0.000 0.000 1.016 61 S CA 2.328 60.524 58.200 -0.007 0.000 0.974 61 S CB -0.309 62.888 63.200 -0.005 0.000 0.786 61 S HN 1.796 nan 8.310 nan 0.000 0.492 62 S N 1.536 117.236 115.700 0.000 0.000 2.406 62 S HA 0.132 4.608 4.470 0.011 0.000 0.228 62 S C 2.109 176.716 174.600 0.012 0.000 1.020 62 S CA 0.950 59.154 58.200 0.005 0.000 0.965 62 S CB -0.844 62.357 63.200 0.003 0.000 0.798 62 S HN 0.792 nan 8.310 nan 0.000 0.488 63 A N 2.008 124.831 122.820 0.005 0.000 1.940 63 A HA -0.099 4.228 4.320 0.011 0.000 0.219 63 A C 2.249 179.849 177.584 0.027 0.000 1.176 63 A CA 1.295 53.338 52.037 0.009 0.000 0.631 63 A CB -0.531 18.461 19.000 -0.014 0.000 0.814 63 A HN 0.607 nan 8.150 nan 0.000 0.446 64 R N -0.875 119.634 120.500 0.015 0.000 2.062 64 R HA -0.115 4.231 4.340 0.011 0.000 0.231 64 R C 2.435 178.774 176.300 0.064 0.000 1.136 64 R CA 1.378 57.497 56.100 0.032 0.000 0.948 64 R CB -0.468 29.837 30.300 0.008 0.000 0.845 64 R HN 0.558 nan 8.270 nan 0.000 0.430 65 Q N 0.460 120.283 119.800 0.038 0.000 2.077 65 Q HA -0.155 4.192 4.340 0.011 0.000 0.206 65 Q C 2.215 178.236 176.000 0.036 0.000 0.989 65 Q CA 1.893 57.715 55.803 0.032 0.000 0.853 65 Q CB -0.344 28.405 28.738 0.018 0.000 0.907 65 Q HN 0.362 nan 8.270 nan 0.000 0.418 66 A N 0.743 123.588 122.820 0.042 0.000 1.933 66 A HA -0.230 4.097 4.320 0.011 0.000 0.218 66 A C 2.009 179.627 177.584 0.057 0.000 1.175 66 A CA 1.725 53.786 52.037 0.040 0.000 0.628 66 A CB -0.886 18.137 19.000 0.039 0.000 0.814 66 A HN 0.512 nan 8.150 nan 0.000 0.444 67 H N -1.113 117.953 119.070 -0.006 0.000 2.299 67 H HA -0.070 4.496 4.556 0.015 0.000 0.302 67 H C 1.848 177.177 175.328 0.001 0.000 1.078 67 H CA 2.048 58.094 56.048 -0.004 0.000 1.323 67 H CB 0.107 29.862 29.762 -0.013 0.000 1.381 67 H HN 0.544 nan 8.280 nan 0.000 0.498 68 K N -0.859 119.516 120.400 -0.042 0.000 3.118 68 K HA 0.040 4.367 4.320 0.011 0.000 0.239 68 K C -0.273 176.329 176.600 0.003 0.000 2.173 68 K CA 0.533 56.770 56.287 -0.085 0.000 1.423 68 K CB 0.401 32.828 32.500 -0.121 0.000 2.463 68 K HN 0.329 nan 8.250 nan 0.000 0.515 69 S N -0.761 114.968 115.700 0.049 0.000 2.727 69 S HA 0.329 4.806 4.470 0.011 0.000 0.278 69 S C 0.248 174.874 174.600 0.043 0.000 1.186 69 S CA -0.748 57.474 58.200 0.037 0.000 0.836 69 S CB 1.393 64.611 63.200 0.030 0.000 1.186 69 S HN 0.161 nan 8.310 nan 0.000 0.499 70 E N 1.054 121.271 120.200 0.028 0.000 2.204 70 E HA -0.063 4.294 4.350 0.011 0.000 0.195 70 E C 1.758 178.370 176.600 0.021 0.000 0.990 70 E CA 1.697 58.109 56.400 0.021 0.000 0.821 70 E CB -0.796 28.912 29.700 0.015 0.000 0.750 70 E HN 0.752 nan 8.360 nan 0.000 0.477 71 T N 1.244 115.817 114.554 0.032 0.000 2.759 71 T HA -0.097 4.259 4.350 0.011 0.000 0.269 71 T C 1.120 175.834 174.700 0.024 0.000 1.042 71 T CA 0.624 62.747 62.100 0.038 0.000 1.140 71 T CB -0.168 68.733 68.868 0.055 0.000 0.864 71 T HN 0.010 nan 8.240 nan 0.000 0.455 72 S N 3.094 118.819 115.700 0.042 0.000 2.563 72 S HA 0.089 4.566 4.470 0.011 0.000 0.294 72 S C -1.924 172.608 174.600 -0.113 0.000 1.279 72 S CA -0.684 57.524 58.200 0.012 0.000 1.069 72 S CB 0.478 63.759 63.200 0.136 0.000 0.828 72 S HN 0.331 nan 8.310 nan 0.000 0.497 73 P HA 0.207 nan 4.420 nan 0.000 0.212 73 P C -0.695 176.447 177.300 -0.263 0.000 1.816 73 P CA -0.205 62.706 63.100 -0.314 0.000 0.944 73 P CB -0.454 30.840 31.700 -0.677 0.000 1.896 74 V N -1.265 118.529 119.914 -0.200 0.000 2.789 74 V HA 0.609 4.735 4.120 0.011 0.000 0.311 74 V C 0.046 176.076 176.094 -0.106 0.000 1.073 74 V CA -0.939 61.255 62.300 -0.178 0.000 0.921 74 V CB 2.387 34.065 31.823 -0.243 0.000 1.009 74 V HN 0.042 nan 8.190 nan 0.000 0.426 75 D N 2.641 122.989 120.400 -0.087 0.000 2.535 75 D HA 0.356 5.002 4.640 0.011 0.000 0.229 75 D C -0.157 176.114 176.300 -0.050 0.000 1.238 75 D CA -0.069 53.895 54.000 -0.059 0.000 0.824 75 D CB 1.004 41.772 40.800 -0.054 0.000 1.045 75 D HN 0.521 nan 8.370 nan 0.000 0.500 76 L N 0.408 121.598 121.223 -0.054 0.000 2.751 76 L HA 0.390 4.736 4.340 0.011 0.000 0.261 76 L C -2.255 174.593 176.870 -0.037 0.000 0.927 76 L CA -0.420 54.394 54.840 -0.043 0.000 0.968 76 L CB 1.431 43.463 42.059 -0.046 0.000 1.432 76 L HN 0.224 nan 8.230 nan 0.000 0.439 77 C N 4.362 123.652 119.300 -0.017 0.000 2.782 77 C HA 0.574 5.040 4.460 0.011 0.000 0.328 77 C C -0.586 174.411 174.990 0.011 0.000 1.145 77 C CA -0.439 58.583 59.018 0.007 0.000 1.358 77 C CB 1.938 29.699 27.740 0.035 0.000 1.841 77 C HN 0.662 nan 8.230 nan 0.000 0.477 78 V N 8.376 128.301 119.914 0.020 0.000 2.455 78 V HA 0.407 4.533 4.120 0.011 0.000 0.273 78 V C 0.728 176.838 176.094 0.026 0.000 1.045 78 V CA 0.392 62.703 62.300 0.018 0.000 0.976 78 V CB 0.955 32.790 31.823 0.020 0.000 0.993 78 V HN 0.820 nan 8.190 nan 0.000 0.475 79 I N 4.579 125.162 120.570 0.021 0.000 4.082 79 I HA 0.714 4.891 4.170 0.011 0.000 0.337 79 I C 0.520 176.651 176.117 0.023 0.000 1.352 79 I CA 0.154 61.467 61.300 0.022 0.000 1.097 79 I CB 0.352 38.363 38.000 0.018 0.000 1.048 79 I HN 0.673 nan 8.210 nan 0.000 0.393 80 G N 1.691 110.507 108.800 0.027 0.000 2.667 80 G HA2 0.557 4.523 3.960 0.011 0.000 0.294 80 G HA3 0.557 4.523 3.960 0.011 0.000 0.294 80 G C -1.488 173.440 174.900 0.047 0.000 1.467 80 G CA -0.618 44.503 45.100 0.035 0.000 0.852 80 G HN 0.109 nan 8.290 nan 0.000 0.521 81 I N 1.083 121.686 120.570 0.055 0.000 2.377 81 I HA 0.363 4.540 4.170 0.011 0.000 0.293 81 I C 0.124 176.299 176.117 0.097 0.000 0.987 81 I CA -1.136 60.211 61.300 0.078 0.000 1.185 81 I CB 1.997 40.037 38.000 0.068 0.000 1.341 81 I HN 0.114 nan 8.210 nan 0.000 0.455 82 V N 5.758 125.763 119.914 0.151 0.000 2.530 82 V HA 0.066 4.192 4.120 0.011 0.000 0.282 82 V C 0.682 176.892 176.094 0.194 0.000 1.048 82 V CA -0.071 62.344 62.300 0.191 0.000 0.997 82 V CB 1.108 33.085 31.823 0.257 0.000 0.987 82 V HN 0.764 nan 8.190 nan 0.000 0.477 83 D N 2.894 123.349 120.400 0.093 0.000 2.197 83 D HA 0.066 4.713 4.640 0.011 0.000 0.212 83 D C 0.659 176.876 176.300 -0.138 0.000 0.963 83 D CA 0.899 54.866 54.000 -0.054 0.000 0.864 83 D CB 0.812 41.580 40.800 -0.053 0.000 1.009 83 D HN 0.885 nan 8.370 nan 0.000 0.479 84 E N -0.591 119.632 120.200 0.040 0.000 2.423 84 E HA 0.462 4.818 4.350 0.011 0.000 0.280 84 E C -1.610 175.105 176.600 0.191 0.000 1.030 84 E CA -0.825 55.626 56.400 0.084 0.000 0.812 84 E CB 2.039 31.784 29.700 0.076 0.000 1.313 84 E HN -0.265 nan 8.360 nan 0.000 0.456 85 V N 1.367 121.412 119.914 0.217 0.000 2.483 85 V HA 0.413 4.539 4.120 0.011 0.000 0.297 85 V C -0.672 175.498 176.094 0.127 0.000 1.027 85 V CA -0.803 61.608 62.300 0.185 0.000 0.855 85 V CB 1.583 33.552 31.823 0.243 0.000 0.995 85 V HN 0.579 nan 8.190 nan 0.000 0.424 86 V N 3.624 123.595 119.914 0.095 0.000 2.459 86 V HA 0.466 4.592 4.120 0.011 0.000 0.295 86 V C 0.681 176.814 176.094 0.064 0.000 1.029 86 V CA 0.341 62.682 62.300 0.068 0.000 0.874 86 V CB 1.847 33.700 31.823 0.050 0.000 0.985 86 V HN 0.994 nan 8.190 nan 0.000 0.438 87 S N 4.204 119.938 115.700 0.057 0.000 2.574 87 S HA 0.235 4.711 4.470 0.011 0.000 0.160 87 S C 1.296 175.918 174.600 0.036 0.000 1.125 87 S CA 0.619 58.849 58.200 0.050 0.000 1.836 87 S CB -0.102 63.129 63.200 0.051 0.000 0.514 87 S HN 0.986 nan 8.310 nan 0.000 0.411 88 G N -0.542 108.276 108.800 0.030 0.000 3.458 88 G HA2 0.451 4.418 3.960 0.011 0.000 0.256 88 G HA3 0.451 4.418 3.960 0.011 0.000 0.256 88 G C 0.845 175.756 174.900 0.018 0.000 0.938 88 G CA 0.122 45.236 45.100 0.022 0.000 1.890 88 G HN 1.495 nan 8.290 nan 0.000 0.639 89 G N 0.059 108.871 108.800 0.019 0.000 2.155 89 G HA2 -0.251 3.715 3.960 0.011 0.000 0.257 89 G HA3 -0.251 3.715 3.960 0.011 0.000 0.257 89 G C 0.319 175.224 174.900 0.010 0.000 0.983 89 G CA -0.031 45.077 45.100 0.013 0.000 0.676 89 G HN 0.581 nan 8.290 nan 0.000 0.528 90 Q N 0.350 120.159 119.800 0.016 0.000 2.456 90 Q HA 0.433 4.780 4.340 0.011 0.000 0.252 90 Q C 0.302 176.313 176.000 0.018 0.000 1.042 90 Q CA -0.594 55.216 55.803 0.012 0.000 0.766 90 Q CB 1.900 30.647 28.738 0.016 0.000 1.196 90 Q HN 0.206 nan 8.270 nan 0.000 0.504 91 V N 5.285 125.202 119.914 0.005 0.000 2.479 91 V HA -0.121 4.006 4.120 0.011 0.000 0.284 91 V C 1.816 177.919 176.094 0.015 0.000 0.981 91 V CA 0.856 63.162 62.300 0.010 0.000 1.139 91 V CB -0.602 31.206 31.823 -0.025 0.000 0.947 91 V HN 0.691 nan 8.190 nan 0.000 0.468 92 I N 2.815 123.416 120.570 0.052 0.000 3.035 92 I HA 0.328 4.504 4.170 0.011 0.000 0.271 92 I C 0.521 176.686 176.117 0.079 0.000 1.190 92 I CA 0.770 62.114 61.300 0.073 0.000 1.472 92 I CB 0.285 38.353 38.000 0.113 0.000 1.116 92 I HN 0.457 nan 8.210 nan 0.000 0.443 93 F N 2.405 122.270 119.950 -0.143 0.000 2.569 93 F HA 0.578 5.112 4.527 0.012 0.000 0.312 93 F C -1.117 174.565 175.800 -0.196 0.000 1.109 93 F CA -0.689 57.107 58.000 -0.340 0.000 0.919 93 F CB 1.384 39.883 39.000 -0.834 0.000 1.211 93 F HN -0.041 nan 8.300 nan 0.000 0.446 94 H N 5.125 123.463 119.070 -1.221 0.000 2.806 94 H HA 0.299 4.862 4.556 0.011 0.000 0.367 94 H C -1.396 173.197 175.328 -1.225 0.000 1.136 94 H CA -0.889 54.572 56.048 -0.979 0.000 1.178 94 H CB 2.294 31.778 29.762 -0.463 0.000 1.718 94 H HN 0.798 nan 8.280 nan 0.000 0.540 95 K N 4.821 124.455 120.400 -1.276 0.000 2.298 95 K HA 0.151 4.477 4.320 0.011 0.000 0.280 95 K C -0.257 176.095 176.600 -0.413 0.000 1.032 95 K CA -0.554 55.303 56.287 -0.716 0.000 0.958 95 K CB 0.585 32.826 32.500 -0.432 0.000 0.978 95 K HN 0.371 nan 8.250 nan 0.000 0.472 96 L N 0.000 121.094 121.223 -0.214 0.000 2.949 96 L HA 0.000 4.347 4.340 0.011 0.000 0.249 96 L CA 0.000 54.786 54.840 -0.090 0.000 0.813 96 L CB 0.000 42.025 42.059 -0.057 0.000 0.961 96 L HN 0.000 nan 8.230 nan 0.000 0.502