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 2j28_1_T DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNLDFVGGA 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 I N 3.944 124.510 120.570 -0.007 0.000 2.996 2 I HA -0.091 4.079 4.170 0.000 0.000 0.311 2 I C 0.228 176.340 176.117 -0.009 0.000 1.219 2 I CA 0.535 61.831 61.300 -0.008 0.000 1.452 2 I CB 0.367 38.362 38.000 -0.009 0.000 1.319 2 I HN 0.625 nan 8.210 nan 0.000 0.564 3 R N 6.012 126.506 120.500 -0.010 0.000 2.351 3 R HA 0.041 4.381 4.340 0.000 0.000 0.318 3 R C -0.276 176.016 176.300 -0.013 0.000 1.055 3 R CA -0.370 55.724 56.100 -0.011 0.000 0.968 3 R CB -0.003 30.291 30.300 -0.011 0.000 0.974 3 R HN 0.459 nan 8.270 nan 0.000 0.439 4 E N 2.640 122.831 120.200 -0.014 0.000 1.833 4 E HA 0.008 4.358 4.350 0.000 0.000 0.258 4 E C -0.827 175.761 176.600 -0.020 0.000 1.257 4 E CA 0.302 56.692 56.400 -0.017 0.000 1.003 4 E CB -0.074 29.616 29.700 -0.017 0.000 1.068 4 E HN 0.277 nan 8.360 nan 0.000 0.422 5 E N 1.577 121.764 120.200 -0.021 0.000 2.266 5 E HA 0.366 4.716 4.350 0.000 0.000 0.268 5 E C -0.871 175.712 176.600 -0.028 0.000 0.879 5 E CA -0.883 55.502 56.400 -0.024 0.000 0.762 5 E CB 1.085 30.773 29.700 -0.021 0.000 1.199 5 E HN 0.031 nan 8.360 nan 0.000 0.422 6 R N 4.084 124.564 120.500 -0.035 0.000 3.710 6 R HA 0.147 4.487 4.340 0.000 0.000 0.201 6 R C 0.770 177.046 176.300 -0.040 0.000 1.641 6 R CA 0.041 56.117 56.100 -0.040 0.000 1.390 6 R CB -0.646 29.624 30.300 -0.050 0.000 1.341 6 R HN 0.597 nan 8.270 nan 0.000 0.728 7 L N 1.021 122.225 121.223 -0.032 0.000 2.123 7 L HA -0.297 4.043 4.340 0.000 0.000 0.217 7 L C 1.516 178.364 176.870 -0.036 0.000 1.081 7 L CA 1.829 56.652 54.840 -0.028 0.000 0.772 7 L CB -0.932 41.114 42.059 -0.021 0.000 0.890 7 L HN 0.498 nan 8.230 nan 0.000 0.437 8 L N -0.463 120.733 121.223 -0.045 0.000 2.296 8 L HA 0.070 4.410 4.340 0.000 0.000 0.193 8 L C 1.585 178.407 176.870 -0.081 0.000 1.123 8 L CA 1.041 55.844 54.840 -0.061 0.000 0.805 8 L CB -0.357 41.665 42.059 -0.060 0.000 1.004 8 L HN -0.040 nan 8.230 nan 0.000 0.478 9 K N 0.167 120.521 120.400 -0.077 0.000 2.449 9 K HA 0.072 4.392 4.320 0.000 0.000 0.237 9 K C 0.740 177.287 176.600 -0.087 0.000 1.265 9 K CA 0.069 56.304 56.287 -0.088 0.000 1.193 9 K CB 0.153 32.606 32.500 -0.078 0.000 1.515 9 K HN 0.310 nan 8.250 nan 0.000 0.259 10 V N 3.103 122.963 119.914 -0.090 0.000 2.949 10 V HA 0.018 4.138 4.120 0.000 0.000 0.245 10 V C 0.572 176.599 176.094 -0.111 0.000 1.086 10 V CA 0.644 62.891 62.300 -0.089 0.000 1.097 10 V CB 0.101 31.881 31.823 -0.072 0.000 0.762 10 V HN 0.499 nan 8.190 nan 0.000 0.470 11 L N -0.571 120.582 121.223 -0.117 0.000 2.884 11 L HA 0.690 5.030 4.340 0.000 0.000 0.199 11 L C 0.466 177.251 176.870 -0.140 0.000 1.828 11 L CA -0.425 54.337 54.840 -0.131 0.000 2.124 11 L CB -0.515 41.479 42.059 -0.109 0.000 2.736 11 L HN 0.163 nan 8.230 nan 0.000 0.592 12 R N -1.877 118.548 120.500 -0.125 0.000 2.944 12 R HA 0.658 4.998 4.340 0.000 0.000 0.270 12 R C -1.322 174.941 176.300 -0.062 0.000 0.989 12 R CA -0.223 55.816 56.100 -0.102 0.000 0.853 12 R CB 0.374 30.607 30.300 -0.112 0.000 1.430 12 R HN 1.011 nan 8.270 nan 0.000 0.450 13 A N 1.794 124.603 122.820 -0.019 0.000 2.567 13 A HA 0.251 4.571 4.320 0.000 0.000 0.236 13 A C -2.152 175.470 177.584 0.064 0.000 1.088 13 A CA -0.308 51.744 52.037 0.025 0.000 0.776 13 A CB -0.537 18.497 19.000 0.057 0.000 1.033 13 A HN 0.429 nan 8.150 nan 0.000 0.513 14 P HA 0.070 nan 4.420 nan 0.000 0.277 14 P C 0.350 177.778 177.300 0.213 0.000 1.240 14 P CA -0.028 63.157 63.100 0.141 0.000 0.798 14 P CB 0.637 32.423 31.700 0.143 0.000 0.979 15 H N 3.185 122.322 119.070 0.112 0.000 2.340 15 H HA -0.115 4.441 4.556 0.000 0.000 0.294 15 H C 0.039 175.435 175.328 0.113 0.000 1.056 15 H CA 1.658 57.785 56.048 0.133 0.000 1.185 15 H CB -0.786 29.055 29.762 0.131 0.000 1.379 15 H HN 0.178 nan 8.280 nan 0.000 0.540 16 V N 0.059 120.000 119.914 0.044 0.000 3.222 16 V HA -0.013 4.107 4.120 0.000 0.000 0.463 16 V C -0.045 175.909 176.094 -0.234 0.000 0.682 16 V CA 0.673 62.942 62.300 -0.051 0.000 2.001 16 V CB -1.686 30.177 31.823 0.067 0.000 2.466 16 V HN 1.135 nan 8.190 nan 0.000 0.496 17 S N 2.655 118.224 115.700 -0.219 0.000 2.806 17 S HA 0.546 5.016 4.470 0.000 0.000 0.294 17 S C 0.445 174.987 174.600 -0.096 0.000 1.239 17 S CA 0.082 58.172 58.200 -0.183 0.000 1.052 17 S CB 1.683 64.693 63.200 -0.317 0.000 1.332 17 S HN 0.716 nan 8.310 nan 0.000 0.516 18 E N 0.895 121.054 120.200 -0.068 0.000 2.047 18 E HA -0.020 4.330 4.350 0.000 0.000 0.191 18 E C 1.476 178.053 176.600 -0.038 0.000 0.987 18 E CA 1.150 57.527 56.400 -0.039 0.000 0.799 18 E CB -0.278 29.408 29.700 -0.024 0.000 0.752 18 E HN 0.425 nan 8.360 nan 0.000 0.449 19 K N 0.898 121.274 120.400 -0.038 0.000 2.211 19 K HA 0.009 4.329 4.320 0.000 0.000 0.204 19 K C 0.545 177.137 176.600 -0.014 0.000 1.047 19 K CA 0.650 56.924 56.287 -0.021 0.000 0.935 19 K CB -0.844 31.665 32.500 0.015 0.000 0.728 19 K HN 0.137 nan 8.250 nan 0.000 0.452 20 A N 0.214 123.016 122.820 -0.031 0.000 2.483 20 A HA 0.237 4.557 4.320 0.000 0.000 0.238 20 A C 1.261 178.847 177.584 0.003 0.000 1.070 20 A CA 0.956 52.995 52.037 0.003 0.000 0.770 20 A CB 0.163 19.148 19.000 -0.025 0.000 1.008 20 A HN 0.367 nan 8.150 nan 0.000 0.497 21 S N 0.040 115.753 115.700 0.023 0.000 1.794 21 S HA -0.274 4.196 4.470 0.000 0.000 0.226 21 S C 1.761 176.335 174.600 -0.043 0.000 0.924 21 S CA 2.928 61.117 58.200 -0.019 0.000 1.546 21 S CB -2.025 61.159 63.200 -0.026 0.000 2.033 21 S HN 1.782 nan 8.310 nan 0.000 0.543 22 T N 0.688 115.221 114.554 -0.034 0.000 2.915 22 T HA 0.296 4.646 4.350 0.000 0.000 0.269 22 T C 1.794 176.468 174.700 -0.045 0.000 1.071 22 T CA 2.071 64.145 62.100 -0.042 0.000 1.132 22 T CB -0.599 68.247 68.868 -0.037 0.000 0.878 22 T HN 0.884 nan 8.240 nan 0.000 0.479 23 A N 0.585 123.383 122.820 -0.036 0.000 1.929 23 A HA 0.131 4.451 4.320 0.000 0.000 0.216 23 A C 2.209 179.780 177.584 -0.023 0.000 1.176 23 A CA 1.205 53.214 52.037 -0.046 0.000 0.628 23 A CB -0.581 18.394 19.000 -0.041 0.000 0.816 23 A HN 0.525 nan 8.150 nan 0.000 0.444 24 M N -0.715 118.879 119.600 -0.010 0.000 2.202 24 M HA -0.137 4.343 4.480 0.000 0.000 0.262 24 M C 1.820 178.083 176.300 -0.061 0.000 1.063 24 M CA 1.359 56.647 55.300 -0.021 0.000 1.097 24 M CB -0.127 32.421 32.600 -0.087 0.000 1.382 24 M HN 0.320 nan 8.290 nan 0.000 0.413 25 E N 0.234 120.392 120.200 -0.069 0.000 2.268 25 E HA -0.125 4.225 4.350 0.000 0.000 0.195 25 E C 1.631 178.204 176.600 -0.046 0.000 0.995 25 E CA 1.122 57.482 56.400 -0.067 0.000 0.836 25 E CB -0.020 29.643 29.700 -0.062 0.000 0.763 25 E HN 0.431 nan 8.360 nan 0.000 0.491 26 K N -0.706 119.671 120.400 -0.039 0.000 2.001 26 K HA -0.012 4.308 4.320 0.000 0.000 0.208 26 K C 1.316 177.906 176.600 -0.018 0.000 1.048 26 K CA 1.585 57.853 56.287 -0.032 0.000 0.932 26 K CB 0.057 32.532 32.500 -0.042 0.000 0.715 26 K HN 0.153 nan 8.250 nan 0.000 0.437 27 S N -0.942 114.755 115.700 -0.005 0.000 3.041 27 S HA 0.179 4.649 4.470 0.000 0.000 0.244 27 S C -0.630 173.991 174.600 0.035 0.000 0.837 27 S CA -0.435 57.771 58.200 0.011 0.000 1.206 27 S CB -0.317 62.891 63.200 0.014 0.000 1.218 27 S HN 0.359 nan 8.310 nan 0.000 0.591 28 N N 0.577 119.298 118.700 0.035 0.000 2.776 28 N HA -0.150 4.590 4.740 0.000 0.000 0.250 28 N C -0.245 175.345 175.510 0.133 0.000 1.112 28 N CA 1.350 54.454 53.050 0.089 0.000 0.733 28 N CB -2.045 36.511 38.487 0.115 0.000 1.097 28 N HN 0.693 nan 8.380 nan 0.000 0.558 29 T N -0.056 114.554 114.554 0.094 0.000 2.729 29 T HA 0.557 4.907 4.350 0.000 0.000 0.296 29 T C 0.129 174.921 174.700 0.154 0.000 0.928 29 T CA -0.628 61.542 62.100 0.117 0.000 1.045 29 T CB 0.414 69.326 68.868 0.074 0.000 0.902 29 T HN 0.332 nan 8.240 nan 0.000 0.500 30 I N 5.152 125.845 120.570 0.205 0.000 2.863 30 I HA 0.525 4.695 4.170 0.000 0.000 0.311 30 I C 0.868 177.146 176.117 0.267 0.000 1.026 30 I CA -0.814 60.627 61.300 0.235 0.000 1.077 30 I CB 1.935 40.086 38.000 0.252 0.000 1.262 30 I HN 0.552 nan 8.210 nan 0.000 0.461 31 V N 6.513 126.590 119.914 0.272 0.000 2.365 31 V HA 0.293 4.414 4.120 0.000 0.000 0.232 31 V C 0.585 176.749 176.094 0.116 0.000 1.065 31 V CA 0.568 63.014 62.300 0.244 0.000 1.054 31 V CB -0.134 31.864 31.823 0.292 0.000 0.685 31 V HN 0.792 nan 8.190 nan 0.000 0.480 32 L N 0.186 121.492 121.223 0.138 0.000 0.626 32 L HA -0.122 4.218 4.340 0.000 0.000 0.357 32 L C -0.852 176.030 176.870 0.020 0.000 1.004 32 L CA 0.892 55.784 54.840 0.086 0.000 1.223 32 L CB -0.315 41.781 42.059 0.062 0.000 0.120 32 L HN 0.847 nan 8.230 nan 0.000 0.114 33 K N 3.059 123.458 120.400 -0.002 0.000 2.293 33 K HA 0.713 5.033 4.320 0.000 0.000 0.267 33 K C -0.527 175.960 176.600 -0.188 0.000 1.010 33 K CA -0.762 55.465 56.287 -0.101 0.000 0.875 33 K CB 2.099 34.552 32.500 -0.078 0.000 1.106 33 K HN 0.251 nan 8.250 nan 0.000 0.450 34 V N 2.319 122.118 119.914 -0.192 0.000 3.170 34 V HA 0.691 4.811 4.120 0.000 0.000 0.309 34 V C -0.059 175.875 176.094 -0.267 0.000 1.071 34 V CA -0.455 61.728 62.300 -0.194 0.000 1.063 34 V CB 1.327 33.069 31.823 -0.135 0.000 1.123 34 V HN 1.048 nan 8.190 nan 0.000 0.464 35 A N 3.256 125.939 122.820 -0.229 0.000 2.332 35 A HA 0.376 4.696 4.320 0.000 0.000 0.258 35 A C 1.071 178.545 177.584 -0.183 0.000 1.087 35 A CA 0.098 51.990 52.037 -0.240 0.000 0.802 35 A CB 0.116 19.006 19.000 -0.184 0.000 1.042 35 A HN 0.986 nan 8.150 nan 0.000 0.489 36 K N 0.643 120.941 120.400 -0.170 0.000 1.986 36 K HA -0.177 4.143 4.320 0.000 0.000 0.230 36 K C -0.089 176.461 176.600 -0.085 0.000 1.048 36 K CA 1.947 58.166 56.287 -0.112 0.000 1.008 36 K CB -0.412 32.037 32.500 -0.085 0.000 0.737 36 K HN 0.725 nan 8.250 nan 0.000 0.447 37 D N 0.792 121.149 120.400 -0.072 0.000 2.669 37 D HA 0.035 4.675 4.640 0.000 0.000 0.229 37 D C 0.465 176.729 176.300 -0.059 0.000 1.092 37 D CA 0.246 54.213 54.000 -0.056 0.000 1.175 37 D CB 0.440 41.212 40.800 -0.047 0.000 1.133 37 D HN 0.348 nan 8.370 nan 0.000 0.471 38 A N 1.160 123.943 122.820 -0.062 0.000 1.909 38 A HA 0.094 4.414 4.320 0.000 0.000 0.209 38 A C 0.907 178.466 177.584 -0.042 0.000 1.247 38 A CA 0.862 52.864 52.037 -0.060 0.000 0.660 38 A CB -0.168 18.787 19.000 -0.075 0.000 0.910 38 A HN 0.487 nan 8.150 nan 0.000 0.465 39 T N -0.789 113.743 114.554 -0.035 0.000 0.690 39 T HA -0.166 4.185 4.350 0.000 0.000 0.758 39 T C 0.291 174.979 174.700 -0.020 0.000 0.990 39 T CA 1.064 63.150 62.100 -0.023 0.000 3.999 39 T CB -1.656 67.201 68.868 -0.019 0.000 2.259 39 T HN 0.699 nan 8.240 nan 0.000 0.391 40 K N 3.276 123.668 120.400 -0.013 0.000 2.077 40 K HA -0.136 4.184 4.320 0.000 0.000 0.213 40 K C 2.800 179.398 176.600 -0.002 0.000 1.051 40 K CA 1.840 58.124 56.287 -0.006 0.000 0.929 40 K CB -0.806 31.697 32.500 0.006 0.000 0.715 40 K HN 0.952 nan 8.250 nan 0.000 0.451 41 A N 1.524 124.343 122.820 -0.001 0.000 1.986 41 A HA -0.271 4.049 4.320 0.000 0.000 0.220 41 A C 2.094 179.676 177.584 -0.003 0.000 1.171 41 A CA 1.910 53.947 52.037 0.000 0.000 0.640 41 A CB -0.457 18.542 19.000 -0.001 0.000 0.811 41 A HN 0.483 nan 8.150 nan 0.000 0.451 42 E N -0.803 119.391 120.200 -0.010 0.000 2.299 42 E HA -0.063 4.287 4.350 0.000 0.000 0.193 42 E C 1.579 178.170 176.600 -0.015 0.000 0.998 42 E CA 0.436 56.827 56.400 -0.015 0.000 0.851 42 E CB 0.010 29.696 29.700 -0.023 0.000 0.795 42 E HN 0.535 nan 8.360 nan 0.000 0.492 43 I N 1.408 121.970 120.570 -0.013 0.000 2.277 43 I HA -0.192 3.978 4.170 0.000 0.000 0.243 43 I C 2.393 178.515 176.117 0.008 0.000 1.094 43 I CA 1.065 62.359 61.300 -0.009 0.000 1.393 43 I CB -1.238 36.755 38.000 -0.012 0.000 1.078 43 I HN 0.110 nan 8.210 nan 0.000 0.417 44 K N 1.592 122.000 120.400 0.012 0.000 2.032 44 K HA -0.270 4.050 4.320 0.000 0.000 0.218 44 K C 2.131 178.745 176.600 0.022 0.000 1.054 44 K CA 2.630 58.930 56.287 0.021 0.000 0.941 44 K CB -0.183 32.328 32.500 0.018 0.000 0.720 44 K HN 0.249 nan 8.250 nan 0.000 0.449 45 A N 0.564 123.393 122.820 0.015 0.000 1.930 45 A HA -0.027 4.293 4.320 0.000 0.000 0.217 45 A C 2.330 179.926 177.584 0.021 0.000 1.175 45 A CA 1.775 53.822 52.037 0.016 0.000 0.627 45 A CB -0.824 18.181 19.000 0.008 0.000 0.815 45 A HN 0.573 nan 8.150 nan 0.000 0.443 46 A N -0.617 122.210 122.820 0.013 0.000 1.892 46 A HA -0.110 4.210 4.320 0.000 0.000 0.218 46 A C 2.385 179.994 177.584 0.042 0.000 1.188 46 A CA 2.129 54.171 52.037 0.008 0.000 0.631 46 A CB -1.112 17.880 19.000 -0.014 0.000 0.822 46 A HN 0.812 nan 8.150 nan 0.000 0.447 47 V N 0.652 120.604 119.914 0.064 0.000 2.346 47 V HA -0.250 3.870 4.120 0.000 0.000 0.244 47 V C 2.737 178.907 176.094 0.125 0.000 1.037 47 V CA 2.433 64.812 62.300 0.131 0.000 1.029 47 V CB -0.677 31.213 31.823 0.111 0.000 0.663 47 V HN 0.897 nan 8.190 nan 0.000 0.454 48 Q N 0.637 120.478 119.800 0.068 0.000 1.993 48 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 48 Q C 1.026 177.056 176.000 0.050 0.000 0.984 48 Q CA 1.207 57.036 55.803 0.044 0.000 0.837 48 Q CB -0.491 28.263 28.738 0.028 0.000 0.902 48 Q HN 0.509 nan 8.270 nan 0.000 0.423 49 K N 0.990 121.419 120.400 0.048 0.000 2.258 49 K HA 0.161 4.481 4.320 0.000 0.000 0.264 49 K C 0.850 177.494 176.600 0.073 0.000 1.007 49 K CA 0.465 56.779 56.287 0.045 0.000 0.941 49 K CB 1.001 33.518 32.500 0.028 0.000 0.966 49 K HN 0.442 nan 8.250 nan 0.000 0.480 50 L N -1.007 120.256 121.223 0.066 0.000 4.373 50 L HA -0.333 4.007 4.340 0.000 0.000 0.371 50 L C 0.824 177.806 176.870 0.186 0.000 1.222 50 L CA 1.958 56.851 54.840 0.088 0.000 2.643 50 L CB -1.388 40.704 42.059 0.054 0.000 1.094 50 L HN 0.676 nan 8.230 nan 0.000 0.692 51 F N 2.629 122.563 119.950 -0.027 0.000 2.732 51 F HA 0.354 4.881 4.527 0.000 0.000 0.303 51 F C 0.876 176.652 175.800 -0.040 0.000 1.110 51 F CA -0.196 57.782 58.000 -0.036 0.000 1.355 51 F CB -0.868 38.106 39.000 -0.042 0.000 1.081 51 F HN 0.491 nan 8.300 nan 0.000 0.565 52 E N -0.593 119.618 120.200 0.018 0.000 2.504 52 E HA -0.193 4.158 4.350 0.000 0.000 0.183 52 E C 0.688 177.210 176.600 -0.131 0.000 1.857 52 E CA 0.785 57.147 56.400 -0.064 0.000 0.670 52 E CB -1.127 28.524 29.700 -0.082 0.000 1.024 52 E HN 0.322 nan 8.360 nan 0.000 0.322 53 V N -1.415 118.456 119.914 -0.071 0.000 3.193 53 V HA 0.212 4.332 4.120 0.000 0.000 0.237 53 V C 0.292 176.369 176.094 -0.027 0.000 1.447 53 V CA 0.374 62.627 62.300 -0.078 0.000 1.227 53 V CB 0.521 32.303 31.823 -0.067 0.000 1.040 53 V HN 0.389 nan 8.190 nan 0.000 0.458 54 E N 0.612 120.808 120.200 -0.006 0.000 2.291 54 E HA -0.135 4.215 4.350 0.000 0.000 0.181 54 E C -0.357 176.251 176.600 0.013 0.000 1.480 54 E CA 1.017 57.420 56.400 0.005 0.000 0.674 54 E CB -1.609 28.091 29.700 0.000 0.000 1.108 54 E HN 0.723 nan 8.360 nan 0.000 0.357 55 V N 0.783 120.710 119.914 0.022 0.000 3.665 55 V HA 0.612 4.732 4.120 0.000 0.000 0.279 55 V C 0.190 176.302 176.094 0.030 0.000 1.000 55 V CA 0.341 62.660 62.300 0.032 0.000 0.935 55 V CB 1.768 33.617 31.823 0.043 0.000 1.240 55 V HN 0.545 nan 8.190 nan 0.000 0.418 56 E N 0.457 120.678 120.200 0.036 0.000 2.677 56 E HA 0.463 4.813 4.350 0.000 0.000 0.330 56 E C -1.114 175.508 176.600 0.037 0.000 0.933 56 E CA 0.158 56.576 56.400 0.031 0.000 0.797 56 E CB 1.654 31.369 29.700 0.026 0.000 1.326 56 E HN 1.883 nan 8.360 nan 0.000 0.404 57 V N 0.795 120.730 119.914 0.035 0.000 3.670 57 V HA -0.208 3.913 4.120 0.000 0.000 0.524 57 V C -0.750 175.378 176.094 0.055 0.000 0.682 57 V CA 1.020 63.344 62.300 0.040 0.000 2.081 57 V CB -1.410 30.435 31.823 0.037 0.000 2.492 57 V HN 0.570 nan 8.190 nan 0.000 0.515 58 V N 2.877 122.826 119.914 0.058 0.000 6.094 58 V HA 0.759 4.879 4.120 0.000 0.000 0.284 58 V C 0.766 176.924 176.094 0.107 0.000 1.600 58 V CA 0.270 62.618 62.300 0.080 0.000 0.675 58 V CB 1.382 33.236 31.823 0.051 0.000 1.453 58 V HN 1.162 nan 8.190 nan 0.000 0.402 59 N N -1.215 117.545 118.700 0.101 0.000 2.731 59 N HA 0.246 4.986 4.740 0.000 0.000 0.362 59 N C -0.456 175.081 175.510 0.045 0.000 0.685 59 N CA 0.715 53.841 53.050 0.127 0.000 1.685 59 N CB 0.420 39.103 38.487 0.326 0.000 1.054 59 N HN 1.120 nan 8.380 nan 0.000 1.731 60 T N -0.203 114.327 114.554 -0.040 0.000 0.541 60 T HA -0.141 4.209 4.350 0.000 0.000 0.774 60 T C -0.535 174.134 174.700 -0.052 0.000 0.992 60 T CA 0.582 62.627 62.100 -0.092 0.000 4.077 60 T CB -1.045 67.789 68.868 -0.056 0.000 2.303 60 T HN 0.233 nan 8.240 nan 0.000 0.398 61 L N 2.944 124.124 121.223 -0.071 0.000 3.000 61 L HA 0.932 5.272 4.340 0.000 0.000 0.237 61 L C 1.445 178.306 176.870 -0.014 0.000 1.943 61 L CA -0.093 54.736 54.840 -0.018 0.000 2.046 61 L CB 0.753 42.815 42.059 0.005 0.000 2.173 61 L HN 1.022 nan 8.230 nan 0.000 0.565 62 V N -4.919 115.003 119.914 0.012 0.000 5.911 62 V HA 0.541 4.661 4.120 0.000 0.000 0.087 62 V C -0.276 175.859 176.094 0.069 0.000 0.936 62 V CA -0.228 62.088 62.300 0.026 0.000 1.131 62 V CB 0.681 32.518 31.823 0.023 0.000 1.861 62 V HN 0.378 nan 8.190 nan 0.000 0.591 63 V N 1.110 121.062 119.914 0.063 0.000 3.471 63 V HA -0.081 4.039 4.120 0.000 0.000 0.497 63 V C 0.008 176.151 176.094 0.081 0.000 0.682 63 V CA 0.871 63.212 62.300 0.069 0.000 2.046 63 V CB -0.992 30.877 31.823 0.077 0.000 2.481 63 V HN 1.056 nan 8.190 nan 0.000 0.506 64 K N 2.161 122.591 120.400 0.050 0.000 3.862 64 K HA 0.932 5.252 4.320 0.000 0.000 0.243 64 K C 0.937 177.543 176.600 0.011 0.000 1.020 64 K CA 0.350 56.663 56.287 0.043 0.000 1.799 64 K CB 0.626 33.143 32.500 0.029 0.000 2.987 64 K HN 1.152 nan 8.250 nan 0.000 0.818 65 G N -1.045 107.752 108.800 -0.004 0.000 3.141 65 G HA2 0.214 4.174 3.960 0.000 0.000 0.140 65 G HA3 0.214 4.174 3.960 0.000 0.000 0.140 65 G C -1.277 173.608 174.900 -0.024 0.000 1.162 65 G CA -0.216 44.864 45.100 -0.033 0.000 1.485 65 G HN 0.268 nan 8.290 nan 0.000 0.713 66 K N -0.065 120.323 120.400 -0.021 0.000 6.703 66 K HA -0.057 4.263 4.320 0.000 0.000 0.800 66 K C -0.560 176.029 176.600 -0.018 0.000 2.378 66 K CA 0.870 57.149 56.287 -0.013 0.000 1.724 66 K CB -1.243 31.254 32.500 -0.006 0.000 2.267 66 K HN 1.070 nan 8.250 nan 0.000 0.261 67 V N 2.860 122.765 119.914 -0.016 0.000 3.554 67 V HA 0.673 4.793 4.120 0.000 0.000 0.309 67 V C -0.534 175.556 176.094 -0.007 0.000 1.435 67 V CA -0.491 61.800 62.300 -0.015 0.000 0.978 67 V CB 1.786 33.596 31.823 -0.023 0.000 1.144 67 V HN 0.704 nan 8.190 nan 0.000 0.479 68 K N -0.225 120.173 120.400 -0.004 0.000 2.604 68 K HA 0.367 4.687 4.320 0.000 0.000 0.313 68 K C -0.069 176.536 176.600 0.009 0.000 1.206 68 K CA -0.379 55.910 56.287 0.005 0.000 1.059 68 K CB 1.543 34.042 32.500 -0.001 0.000 1.363 68 K HN 0.584 nan 8.250 nan 0.000 0.494 69 R N 1.282 121.798 120.500 0.027 0.000 2.043 69 R HA 0.072 4.412 4.340 0.000 0.000 0.221 69 R C 0.725 177.067 176.300 0.069 0.000 1.196 69 R CA 0.863 56.988 56.100 0.042 0.000 0.949 69 R CB -0.272 30.058 30.300 0.050 0.000 0.838 69 R HN 0.622 nan 8.270 nan 0.000 0.446 70 H N -0.868 118.198 119.070 -0.007 0.000 2.639 70 H HA 0.156 4.712 4.556 0.000 0.000 0.373 70 H C 1.165 176.490 175.328 -0.005 0.000 1.372 70 H CA 0.609 56.654 56.048 -0.005 0.000 1.448 70 H CB 0.522 30.281 29.762 -0.004 0.000 1.544 70 H HN 0.420 nan 8.280 nan 0.000 0.615 71 G N 0.537 108.959 108.800 -0.631 0.000 2.988 71 G HA2 -0.254 3.706 3.960 0.000 0.000 0.204 71 G HA3 -0.254 3.706 3.960 0.000 0.000 0.204 71 G C -0.070 174.763 174.900 -0.110 0.000 1.378 71 G CA 1.156 46.054 45.100 -0.338 0.000 0.781 71 G HN 0.652 nan 8.290 nan 0.000 0.738 72 Q N -1.963 117.811 119.800 -0.043 0.000 2.252 72 Q HA 0.621 4.961 4.340 0.000 0.000 0.256 72 Q C 0.907 176.925 176.000 0.030 0.000 1.020 72 Q CA -0.535 55.266 55.803 -0.004 0.000 0.913 72 Q CB 1.540 30.277 28.738 -0.001 0.000 1.286 72 Q HN 0.456 nan 8.270 nan 0.000 0.480 73 R N -0.973 119.539 120.500 0.021 0.000 2.351 73 R HA -0.234 4.106 4.340 0.000 0.000 0.152 73 R C -0.157 176.160 176.300 0.028 0.000 0.888 73 R CA 1.855 57.970 56.100 0.025 0.000 1.886 73 R CB -1.702 28.616 30.300 0.029 0.000 0.907 73 R HN 0.484 nan 8.270 nan 0.000 0.665 74 I N 2.023 122.619 120.570 0.045 0.000 2.483 74 I HA 0.308 4.478 4.170 0.000 0.000 0.291 74 I C 1.081 177.216 176.117 0.030 0.000 1.112 74 I CA 1.008 62.334 61.300 0.043 0.000 1.350 74 I CB -0.090 37.953 38.000 0.070 0.000 1.419 74 I HN 0.465 nan 8.210 nan 0.000 0.523 75 G N 7.024 115.836 108.800 0.019 0.000 2.684 75 G HA2 0.812 4.772 3.960 0.000 0.000 0.290 75 G HA3 0.812 4.772 3.960 0.000 0.000 0.290 75 G C -0.847 174.058 174.900 0.009 0.000 1.425 75 G CA -0.475 44.632 45.100 0.012 0.000 0.822 75 G HN 0.545 nan 8.290 nan 0.000 0.482 76 R N -0.708 119.795 120.500 0.006 0.000 3.263 76 R HA 0.564 4.904 4.340 0.000 0.000 0.262 76 R C -0.922 175.381 176.300 0.004 0.000 0.996 76 R CA -0.868 55.236 56.100 0.006 0.000 0.858 76 R CB 0.272 30.577 30.300 0.008 0.000 1.538 76 R HN 0.743 nan 8.270 nan 0.000 0.419 77 R N -1.181 119.325 120.500 0.009 0.000 3.378 77 R HA 0.619 4.959 4.340 0.000 0.000 0.224 77 R C -0.315 175.995 176.300 0.016 0.000 1.689 77 R CA 0.292 56.399 56.100 0.012 0.000 0.985 77 R CB 0.708 31.020 30.300 0.020 0.000 1.957 77 R HN 0.916 nan 8.270 nan 0.000 0.541 78 S N -1.837 113.886 115.700 0.037 0.000 1.491 78 S HA 0.086 4.556 4.470 0.000 0.000 0.162 78 S C -0.621 174.071 174.600 0.152 0.000 0.631 78 S CA -0.117 58.123 58.200 0.067 0.000 1.580 78 S CB -0.111 63.089 63.200 0.000 0.000 0.891 78 S HN 0.702 nan 8.310 nan 0.000 0.324 79 D N 0.078 120.557 120.400 0.131 0.000 8.589 79 D HA -0.114 4.526 4.640 0.000 0.000 0.344 79 D C -0.377 176.175 176.300 0.420 0.000 2.817 79 D CA 1.671 55.782 54.000 0.185 0.000 1.929 79 D CB -0.643 40.232 40.800 0.124 0.000 1.170 79 D HN 0.575 nan 8.370 nan 0.000 1.202 80 W N -0.615 120.657 121.300 -0.047 0.000 2.839 80 W HA 0.301 4.962 4.660 0.000 0.000 0.435 80 W C -0.995 175.483 176.519 -0.069 0.000 0.839 80 W CA -0.369 56.937 57.345 -0.065 0.000 1.084 80 W CB 0.496 29.904 29.460 -0.087 0.000 1.463 80 W HN 0.521 nan 8.180 nan 0.000 0.587 81 K N 1.947 122.302 120.400 -0.074 0.000 2.579 81 K HA 0.495 4.815 4.320 0.000 0.000 0.284 81 K C -1.580 174.965 176.600 -0.092 0.000 0.990 81 K CA -0.569 55.658 56.287 -0.099 0.000 0.880 81 K CB 2.483 34.871 32.500 -0.187 0.000 1.488 81 K HN 0.190 nan 8.250 nan 0.000 0.425 82 K N 0.551 120.885 120.400 -0.110 0.000 2.395 82 K HA 0.885 5.205 4.320 0.000 0.000 0.245 82 K C -1.961 174.476 176.600 -0.272 0.000 1.017 82 K CA -0.549 55.626 56.287 -0.187 0.000 0.852 82 K CB 2.292 34.666 32.500 -0.209 0.000 1.311 82 K HN 0.681 nan 8.250 nan 0.000 0.452 83 A N 1.020 123.585 122.820 -0.425 0.000 2.612 83 A HA 0.566 4.886 4.320 0.000 0.000 0.293 83 A C -1.498 175.784 177.584 -0.504 0.000 1.075 83 A CA -0.508 51.322 52.037 -0.346 0.000 0.680 83 A CB 0.561 19.476 19.000 -0.141 0.000 1.279 83 A HN 0.772 nan 8.150 nan 0.000 0.411 84 Y N 0.711 121.046 120.300 0.059 0.000 2.515 84 Y HA 0.304 4.854 4.550 0.000 0.000 0.267 84 Y C 1.474 177.409 175.900 0.060 0.000 1.058 84 Y CA 0.448 58.587 58.100 0.064 0.000 1.231 84 Y CB 0.737 39.231 38.460 0.056 0.000 1.350 84 Y HN 1.272 nan 8.280 nan 0.000 0.554 85 V N -0.815 119.203 119.914 0.172 0.000 0.691 85 V HA -0.463 3.657 4.120 0.000 0.000 0.092 85 V C 0.249 176.420 176.094 0.127 0.000 0.767 85 V CA 1.892 64.266 62.300 0.123 0.000 3.096 85 V CB -1.693 30.193 31.823 0.106 0.000 0.181 85 V HN 0.382 nan 8.190 nan 0.000 0.061 86 T N -1.467 113.148 114.554 0.101 0.000 3.709 86 T HA 0.442 4.792 4.350 0.000 0.000 0.211 86 T C -0.295 174.450 174.700 0.075 0.000 0.778 86 T CA -0.039 62.111 62.100 0.083 0.000 1.032 86 T CB -0.300 68.606 68.868 0.063 0.000 0.952 86 T HN 1.817 nan 8.240 nan 0.000 0.338 87 L N 2.876 124.135 121.223 0.060 0.000 2.431 87 L HA -0.119 4.221 4.340 0.000 0.000 0.621 87 L C -0.490 176.407 176.870 0.045 0.000 1.001 87 L CA -0.377 54.495 54.840 0.053 0.000 1.325 87 L CB -0.669 41.433 42.059 0.071 0.000 1.972 87 L HN 0.404 nan 8.230 nan 0.000 0.953 88 K N 3.347 123.766 120.400 0.033 0.000 2.380 88 K HA 0.051 4.371 4.320 0.000 0.000 0.267 88 K C 1.333 177.948 176.600 0.026 0.000 0.990 88 K CA -0.064 56.238 56.287 0.026 0.000 0.946 88 K CB 0.551 33.062 32.500 0.019 0.000 0.937 88 K HN 0.570 nan 8.250 nan 0.000 0.491 89 E N 2.000 122.212 120.200 0.020 0.000 2.204 89 E HA -0.180 4.170 4.350 0.000 0.000 0.195 89 E C 1.511 178.120 176.600 0.016 0.000 0.990 89 E CA 1.628 58.039 56.400 0.018 0.000 0.821 89 E CB -0.512 29.195 29.700 0.010 0.000 0.750 89 E HN 0.816 nan 8.360 nan 0.000 0.477 90 G N 1.435 110.243 108.800 0.014 0.000 2.556 90 G HA2 -0.224 3.736 3.960 0.000 0.000 0.215 90 G HA3 -0.224 3.736 3.960 0.000 0.000 0.215 90 G C 0.725 175.631 174.900 0.011 0.000 1.258 90 G CA 0.123 45.229 45.100 0.011 0.000 0.811 90 G HN 0.289 nan 8.290 nan 0.000 0.557 91 Q N 2.069 121.876 119.800 0.011 0.000 2.348 91 Q HA 0.180 4.520 4.340 0.000 0.000 0.251 91 Q C -0.291 175.716 176.000 0.011 0.000 1.113 91 Q CA -0.474 55.334 55.803 0.007 0.000 0.902 91 Q CB 0.425 29.166 28.738 0.004 0.000 1.333 91 Q HN 0.337 nan 8.270 nan 0.000 0.457 92 N N 1.572 120.279 118.700 0.012 0.000 2.465 92 N HA 0.310 5.050 4.740 0.000 0.000 0.294 92 N C 0.250 175.756 175.510 -0.007 0.000 1.333 92 N CA -0.347 52.718 53.050 0.025 0.000 0.932 92 N CB 0.397 38.907 38.487 0.038 0.000 1.092 92 N HN 0.328 nan 8.380 nan 0.000 0.519 93 L N -0.665 120.553 121.223 -0.009 0.000 3.515 93 L HA 0.197 4.537 4.340 0.000 0.000 0.322 93 L C -0.320 176.501 176.870 -0.082 0.000 1.225 93 L CA 0.169 54.950 54.840 -0.097 0.000 1.104 93 L CB -0.084 41.846 42.059 -0.215 0.000 1.506 93 L HN 0.496 nan 8.230 nan 0.000 0.624 94 D N 0.768 121.169 120.400 0.001 0.000 2.699 94 D HA -0.299 4.341 4.640 0.000 0.000 0.239 94 D C 0.241 176.563 176.300 0.038 0.000 1.136 94 D CA 0.201 54.213 54.000 0.020 0.000 0.668 94 D CB -0.730 40.060 40.800 -0.017 0.000 1.060 94 D HN 0.058 nan 8.370 nan 0.000 0.429 95 F N -0.421 119.497 119.950 -0.052 0.000 2.295 95 F HA -0.240 4.287 4.527 0.000 0.000 0.410 95 F C 1.601 177.376 175.800 -0.042 0.000 0.891 95 F CA 1.529 59.499 58.000 -0.050 0.000 1.125 95 F CB 0.611 39.593 39.000 -0.029 0.000 0.860 95 F HN 0.079 nan 8.300 nan 0.000 0.551 96 V N 4.349 124.108 119.914 -0.259 0.000 3.164 96 V HA 0.521 4.641 4.120 0.000 0.000 0.388 96 V C 0.724 176.913 176.094 0.158 0.000 1.279 96 V CA 0.403 62.662 62.300 -0.068 0.000 1.426 96 V CB -0.885 30.828 31.823 -0.183 0.000 1.330 96 V HN 0.873 nan 8.190 nan 0.000 0.511 97 G N -1.064 108.031 108.800 0.492 0.000 2.644 97 G HA2 0.853 4.813 3.960 0.000 0.000 0.307 97 G HA3 0.853 4.813 3.960 0.000 0.000 0.307 97 G C -0.188 174.819 174.900 0.179 0.000 1.250 97 G CA -0.208 45.127 45.100 0.391 0.000 0.996 97 G HN 0.871 nan 8.290 nan 0.000 0.489 98 G N -1.360 107.503 108.800 0.105 0.000 2.791 98 G HA2 0.731 4.691 3.960 0.000 0.000 0.158 98 G HA3 0.731 4.691 3.960 0.000 0.000 0.158 98 G C -0.576 174.342 174.900 0.031 0.000 1.193 98 G CA 0.539 45.672 45.100 0.055 0.000 1.032 98 G HN 1.399 nan 8.290 nan 0.000 0.557 99 A N 0.000 122.835 122.820 0.026 0.000 2.254 99 A HA 0.000 4.320 4.320 0.000 0.000 0.244 99 A CA 0.000 52.047 52.037 0.016 0.000 0.836 99 A CB 0.000 19.006 19.000 0.010 0.000 0.831 99 A HN 0.000 nan 8.150 nan 0.000 0.486