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 3i1t_1_T DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNL 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 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 I N 1.304 121.880 120.570 0.009 0.000 2.182 2 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 2 I C 0.491 176.613 176.117 0.008 0.000 1.073 2 I CA 1.699 63.004 61.300 0.008 0.000 1.335 2 I CB -0.782 37.223 38.000 0.008 0.000 1.031 2 I HN 0.636 nan 8.210 nan 0.000 0.420 3 R N 0.648 121.154 120.500 0.010 0.000 2.510 3 R HA 0.210 4.550 4.340 -0.000 0.000 0.287 3 R C -0.369 175.938 176.300 0.012 0.000 1.084 3 R CA -0.792 55.314 56.100 0.010 0.000 0.934 3 R CB 1.908 32.214 30.300 0.010 0.000 1.201 3 R HN 0.006 nan 8.270 nan 0.000 0.431 4 E N 3.200 123.407 120.200 0.011 0.000 2.975 4 E HA -0.190 4.160 4.350 -0.000 0.000 0.269 4 E C 0.818 177.427 176.600 0.015 0.000 0.905 4 E CA 0.835 57.243 56.400 0.012 0.000 0.967 4 E CB 0.474 30.180 29.700 0.011 0.000 0.925 4 E HN 0.682 nan 8.360 nan 0.000 0.507 5 E N 4.408 124.618 120.200 0.016 0.000 2.209 5 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 5 E C 1.350 177.962 176.600 0.019 0.000 0.993 5 E CA 1.001 57.412 56.400 0.019 0.000 0.819 5 E CB -0.119 29.593 29.700 0.019 0.000 0.745 5 E HN 0.369 nan 8.360 nan 0.000 0.477 6 R N 0.595 121.104 120.500 0.016 0.000 2.103 6 R HA -0.120 4.220 4.340 -0.000 0.000 0.242 6 R C 2.514 178.824 176.300 0.016 0.000 1.142 6 R CA 1.670 57.779 56.100 0.015 0.000 0.960 6 R CB -0.543 29.765 30.300 0.012 0.000 0.858 6 R HN 0.269 nan 8.270 nan 0.000 0.439 7 L N 0.726 121.959 121.223 0.016 0.000 2.313 7 L HA -0.007 4.333 4.340 -0.000 0.000 0.214 7 L C 1.687 178.569 176.870 0.020 0.000 1.119 7 L CA 0.510 55.360 54.840 0.017 0.000 0.809 7 L CB 0.114 42.181 42.059 0.014 0.000 0.933 7 L HN 0.183 nan 8.230 nan 0.000 0.449 8 L N 0.841 122.078 121.223 0.023 0.000 2.700 8 L HA -0.096 4.244 4.340 -0.000 0.000 0.240 8 L C 1.379 178.270 176.870 0.034 0.000 1.162 8 L CA 0.246 55.103 54.840 0.028 0.000 0.874 8 L CB -0.358 41.720 42.059 0.031 0.000 1.001 8 L HN 0.212 nan 8.230 nan 0.000 0.447 9 K N 0.569 120.987 120.400 0.030 0.000 3.100 9 K HA 0.045 4.365 4.320 -0.000 0.000 0.256 9 K C 0.932 177.552 176.600 0.033 0.000 1.146 9 K CA 0.265 56.572 56.287 0.033 0.000 1.233 9 K CB -0.733 31.784 32.500 0.027 0.000 1.226 9 K HN 0.198 nan 8.250 nan 0.000 0.442 10 V N -1.776 118.158 119.914 0.033 0.000 2.283 10 V HA 0.032 4.152 4.120 -0.000 0.000 0.239 10 V C 1.036 177.151 176.094 0.036 0.000 1.035 10 V CA -0.187 62.132 62.300 0.031 0.000 1.018 10 V CB -0.798 31.040 31.823 0.026 0.000 0.658 10 V HN 0.135 nan 8.190 nan 0.000 0.459 11 L N 0.599 121.844 121.223 0.037 0.000 2.558 11 L HA 0.030 4.370 4.340 -0.000 0.000 0.301 11 L C 1.552 178.450 176.870 0.045 0.000 1.267 11 L CA 1.341 56.204 54.840 0.038 0.000 0.854 11 L CB -0.442 41.638 42.059 0.035 0.000 1.103 11 L HN 0.341 nan 8.230 nan 0.000 0.522 12 R N 0.330 120.857 120.500 0.046 0.000 2.576 12 R HA 0.642 4.982 4.340 -0.000 0.000 0.237 12 R C -0.624 175.699 176.300 0.037 0.000 0.917 12 R CA 0.521 56.645 56.100 0.040 0.000 1.002 12 R CB 0.742 31.063 30.300 0.035 0.000 1.428 12 R HN 0.758 nan 8.270 nan 0.000 0.603 13 A N -0.040 122.806 122.820 0.044 0.000 2.586 13 A HA 0.520 4.840 4.320 -0.000 0.000 0.291 13 A C -2.652 174.966 177.584 0.057 0.000 1.062 13 A CA -1.212 50.851 52.037 0.043 0.000 0.666 13 A CB 0.938 19.950 19.000 0.019 0.000 1.281 13 A HN -0.117 nan 8.150 nan 0.000 0.421 14 P HA 0.282 nan 4.420 nan 0.000 0.200 14 P C 0.542 177.936 177.300 0.156 0.000 1.072 14 P CA 1.931 65.076 63.100 0.075 0.000 0.721 14 P CB 0.615 32.355 31.700 0.065 0.000 0.730 15 H N -3.794 115.264 119.070 -0.020 0.000 1.795 15 H HA -0.020 4.536 4.556 -0.000 0.000 0.115 15 H C -0.545 174.769 175.328 -0.023 0.000 1.194 15 H CA 0.757 56.788 56.048 -0.028 0.000 0.413 15 H CB -0.448 29.327 29.762 0.022 0.000 0.313 15 H HN -0.145 nan 8.280 nan 0.000 0.206 16 V N 1.712 121.653 119.914 0.045 0.000 5.842 16 V HA -0.117 4.003 4.120 -0.000 0.000 0.251 16 V C -0.872 175.187 176.094 -0.058 0.000 0.667 16 V CA 1.456 63.748 62.300 -0.013 0.000 0.844 16 V CB -1.825 29.977 31.823 -0.037 0.000 0.924 16 V HN 0.568 nan 8.190 nan 0.000 0.443 17 S N 3.670 119.381 115.700 0.018 0.000 2.536 17 S HA 0.478 4.948 4.470 -0.000 0.000 0.246 17 S C 0.356 175.003 174.600 0.079 0.000 1.077 17 S CA -0.398 57.816 58.200 0.024 0.000 1.091 17 S CB 1.624 64.828 63.200 0.006 0.000 1.148 17 S HN 0.956 nan 8.310 nan 0.000 0.447 18 E N 1.972 122.199 120.200 0.045 0.000 3.574 18 E HA -0.272 4.078 4.350 -0.000 0.000 0.379 18 E C -0.380 176.255 176.600 0.059 0.000 1.582 18 E CA 0.774 57.203 56.400 0.049 0.000 1.849 18 E CB -0.742 28.991 29.700 0.055 0.000 1.717 18 E HN 0.393 nan 8.360 nan 0.000 0.433 19 K N 2.702 123.146 120.400 0.073 0.000 2.086 19 K HA 0.274 4.594 4.320 -0.000 0.000 0.215 19 K C 0.382 177.039 176.600 0.096 0.000 1.207 19 K CA 0.990 57.327 56.287 0.083 0.000 1.206 19 K CB -0.749 31.808 32.500 0.095 0.000 1.253 19 K HN 0.540 nan 8.250 nan 0.000 0.234 20 A N -0.220 122.611 122.820 0.017 0.000 2.127 20 A HA -0.067 4.253 4.320 -0.000 0.000 0.175 20 A C 0.684 178.177 177.584 -0.152 0.000 2.115 20 A CA 0.299 52.249 52.037 -0.144 0.000 1.590 20 A CB -0.197 18.757 19.000 -0.076 0.000 1.457 20 A HN 0.344 nan 8.150 nan 0.000 0.310 21 S N 0.069 115.747 115.700 -0.036 0.000 2.937 21 S HA 0.363 4.833 4.470 -0.000 0.000 0.252 21 S C 0.786 175.384 174.600 -0.004 0.000 1.022 21 S CA 0.935 59.120 58.200 -0.024 0.000 1.079 21 S CB -0.243 62.965 63.200 0.014 0.000 1.035 21 S HN 1.145 nan 8.310 nan 0.000 0.594 22 T N -0.694 113.861 114.554 0.002 0.000 2.709 22 T HA 0.658 5.008 4.350 -0.000 0.000 0.174 22 T C 1.947 176.653 174.700 0.010 0.000 0.774 22 T CA 0.507 62.613 62.100 0.010 0.000 1.309 22 T CB -0.760 68.119 68.868 0.018 0.000 2.586 22 T HN 0.248 nan 8.240 nan 0.000 0.401 23 A N 1.346 124.177 122.820 0.018 0.000 1.948 23 A HA -0.012 4.308 4.320 -0.000 0.000 0.220 23 A C 2.545 180.142 177.584 0.020 0.000 1.177 23 A CA 2.048 54.097 52.037 0.021 0.000 0.636 23 A CB -1.088 17.928 19.000 0.027 0.000 0.815 23 A HN 0.603 nan 8.150 nan 0.000 0.449 24 M N -1.189 118.424 119.600 0.020 0.000 2.081 24 M HA -0.099 4.381 4.480 -0.000 0.000 0.261 24 M C 2.149 178.448 176.300 -0.002 0.000 1.075 24 M CA 1.952 57.264 55.300 0.020 0.000 1.133 24 M CB -1.312 31.303 32.600 0.026 0.000 1.330 24 M HN 0.621 nan 8.290 nan 0.000 0.414 25 E N 1.173 121.358 120.200 -0.024 0.000 2.086 25 E HA -0.248 4.102 4.350 -0.000 0.000 0.200 25 E C 1.930 178.528 176.600 -0.004 0.000 1.012 25 E CA 2.166 58.552 56.400 -0.024 0.000 0.812 25 E CB -0.321 29.363 29.700 -0.025 0.000 0.743 25 E HN 0.386 nan 8.360 nan 0.000 0.453 26 K N -0.245 120.157 120.400 0.003 0.000 2.032 26 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 26 K C 2.381 178.988 176.600 0.010 0.000 1.048 26 K CA 1.636 57.928 56.287 0.008 0.000 0.927 26 K CB -0.499 32.007 32.500 0.010 0.000 0.712 26 K HN 0.189 nan 8.250 nan 0.000 0.441 27 S N 0.498 116.205 115.700 0.012 0.000 2.348 27 S HA -0.118 4.352 4.470 -0.000 0.000 0.221 27 S C 0.406 175.014 174.600 0.014 0.000 1.033 27 S CA 1.524 59.732 58.200 0.015 0.000 1.010 27 S CB -0.285 62.927 63.200 0.020 0.000 0.891 27 S HN 0.618 nan 8.310 nan 0.000 0.442 28 N N -1.324 117.383 118.700 0.011 0.000 3.465 28 N HA 0.139 4.879 4.740 -0.000 0.000 0.244 28 N C -0.750 174.759 175.510 -0.002 0.000 1.454 28 N CA 0.231 53.286 53.050 0.009 0.000 0.865 28 N CB 0.165 38.661 38.487 0.015 0.000 1.439 28 N HN 0.194 nan 8.380 nan 0.000 0.480 29 T N -0.803 113.747 114.554 -0.006 0.000 0.541 29 T HA -0.156 4.194 4.350 -0.000 0.000 0.774 29 T C -0.883 173.777 174.700 -0.067 0.000 0.992 29 T CA 0.472 62.555 62.100 -0.028 0.000 4.077 29 T CB -0.442 68.419 68.868 -0.011 0.000 2.303 29 T HN 0.978 nan 8.240 nan 0.000 0.398 30 I N 4.946 125.460 120.570 -0.095 0.000 2.608 30 I HA 0.754 4.924 4.170 -0.000 0.000 0.295 30 I C -0.183 175.826 176.117 -0.179 0.000 1.049 30 I CA -0.614 60.612 61.300 -0.123 0.000 1.063 30 I CB 1.939 39.886 38.000 -0.089 0.000 1.248 30 I HN 0.852 nan 8.210 nan 0.000 0.424 31 V N 6.777 126.558 119.914 -0.222 0.000 2.617 31 V HA 0.897 5.017 4.120 -0.000 0.000 0.298 31 V C -0.626 175.410 176.094 -0.096 0.000 1.048 31 V CA -0.460 61.699 62.300 -0.234 0.000 0.964 31 V CB 1.152 32.739 31.823 -0.393 0.000 1.004 31 V HN 0.983 nan 8.190 nan 0.000 0.466 32 L N -0.407 120.782 121.223 -0.056 0.000 2.947 32 L HA 0.660 5.000 4.340 -0.000 0.000 0.267 32 L C -0.570 176.326 176.870 0.043 0.000 1.004 32 L CA -1.312 53.530 54.840 0.002 0.000 0.937 32 L CB 1.578 43.619 42.059 -0.031 0.000 1.496 32 L HN 0.677 nan 8.230 nan 0.000 0.409 33 K N 0.175 120.628 120.400 0.088 0.000 2.508 33 K HA 0.344 4.664 4.320 -0.000 0.000 0.273 33 K C -0.021 176.623 176.600 0.074 0.000 0.964 33 K CA 0.825 57.190 56.287 0.130 0.000 0.948 33 K CB 0.765 33.331 32.500 0.110 0.000 0.917 33 K HN 0.546 nan 8.250 nan 0.000 0.512 34 V N 1.793 121.756 119.914 0.081 0.000 3.415 34 V HA 0.356 4.476 4.120 -0.000 0.000 0.315 34 V C -0.302 175.821 176.094 0.048 0.000 1.516 34 V CA 0.019 62.345 62.300 0.044 0.000 1.122 34 V CB -0.801 31.037 31.823 0.025 0.000 0.988 34 V HN 1.061 nan 8.190 nan 0.000 0.474 35 A N 0.991 123.852 122.820 0.069 0.000 3.112 35 A HA -0.198 4.122 4.320 -0.000 0.000 0.660 35 A C 1.077 178.695 177.584 0.056 0.000 0.470 35 A CA 0.987 53.060 52.037 0.061 0.000 0.194 35 A CB -0.867 18.159 19.000 0.043 0.000 3.812 35 A HN 0.350 nan 8.150 nan 0.000 0.537 36 K N -0.807 119.623 120.400 0.050 0.000 2.044 36 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 36 K C 1.325 177.940 176.600 0.026 0.000 1.049 36 K CA 1.463 57.775 56.287 0.042 0.000 0.945 36 K CB -0.224 32.301 32.500 0.042 0.000 0.724 36 K HN 0.664 nan 8.250 nan 0.000 0.440 37 D N 0.745 121.159 120.400 0.023 0.000 2.116 37 D HA -0.117 4.523 4.640 -0.000 0.000 0.193 37 D C 0.704 177.011 176.300 0.012 0.000 0.998 37 D CA 1.406 55.416 54.000 0.016 0.000 0.836 37 D CB -0.394 40.416 40.800 0.016 0.000 0.951 37 D HN 0.460 nan 8.370 nan 0.000 0.449 38 A N -1.704 121.125 122.820 0.015 0.000 6.890 38 A HA -0.101 4.219 4.320 -0.000 0.000 0.242 38 A C 1.110 178.697 177.584 0.005 0.000 2.184 38 A CA 2.021 54.063 52.037 0.009 0.000 0.705 38 A CB -1.273 17.729 19.000 0.003 0.000 0.983 38 A HN 0.570 nan 8.150 nan 0.000 0.384 39 T N -2.126 112.428 114.554 0.001 0.000 3.869 39 T HA 0.140 4.490 4.350 -0.000 0.000 0.331 39 T C 0.949 175.647 174.700 -0.003 0.000 0.879 39 T CA 1.611 63.710 62.100 -0.000 0.000 1.166 39 T CB -1.230 67.640 68.868 0.003 0.000 1.037 39 T HN 2.406 nan 8.240 nan 0.000 0.562 40 K N -0.259 120.139 120.400 -0.003 0.000 3.571 40 K HA -0.250 4.070 4.320 -0.000 0.000 0.275 40 K C 1.350 177.948 176.600 -0.003 0.000 1.034 40 K CA 1.694 57.978 56.287 -0.005 0.000 1.116 40 K CB -1.765 30.730 32.500 -0.008 0.000 1.386 40 K HN 0.613 nan 8.250 nan 0.000 0.466 41 A N 0.366 123.185 122.820 -0.002 0.000 2.095 41 A HA 0.051 4.370 4.320 -0.000 0.000 0.212 41 A C 1.203 178.788 177.584 0.002 0.000 1.162 41 A CA 1.022 53.059 52.037 -0.000 0.000 0.753 41 A CB -0.021 18.979 19.000 0.000 0.000 0.840 41 A HN 0.523 nan 8.150 nan 0.000 0.468 42 E N -0.786 119.416 120.200 0.003 0.000 2.476 42 E HA 0.275 4.625 4.350 -0.000 0.000 0.196 42 E C 1.231 177.833 176.600 0.005 0.000 1.029 42 E CA -0.166 56.238 56.400 0.006 0.000 0.896 42 E CB 0.337 30.042 29.700 0.008 0.000 1.012 42 E HN 0.669 nan 8.360 nan 0.000 0.475 43 I N 0.832 121.401 120.570 -0.001 0.000 2.731 43 I HA -0.081 4.089 4.170 -0.000 0.000 0.260 43 I C 2.209 178.318 176.117 -0.013 0.000 1.138 43 I CA 0.595 61.889 61.300 -0.009 0.000 1.461 43 I CB 0.256 38.248 38.000 -0.013 0.000 1.128 43 I HN -0.080 nan 8.210 nan 0.000 0.438 44 K N 1.358 121.754 120.400 -0.006 0.000 2.147 44 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 44 K C 1.820 178.422 176.600 0.005 0.000 1.049 44 K CA 1.504 57.789 56.287 -0.003 0.000 0.936 44 K CB -0.026 32.474 32.500 0.000 0.000 0.722 44 K HN 0.422 nan 8.250 nan 0.000 0.446 45 A N 0.455 123.280 122.820 0.008 0.000 2.123 45 A HA 0.123 4.443 4.320 -0.000 0.000 0.214 45 A C 1.980 179.579 177.584 0.025 0.000 1.152 45 A CA 1.056 53.103 52.037 0.016 0.000 0.728 45 A CB -0.209 18.800 19.000 0.015 0.000 0.814 45 A HN 0.385 nan 8.150 nan 0.000 0.464 46 A N -0.303 122.528 122.820 0.018 0.000 2.235 46 A HA 0.301 4.621 4.320 -0.000 0.000 0.208 46 A C 1.414 179.024 177.584 0.043 0.000 1.172 46 A CA 1.368 53.423 52.037 0.029 0.000 0.786 46 A CB -0.507 18.499 19.000 0.010 0.000 0.804 46 A HN 1.214 nan 8.150 nan 0.000 0.479 47 V N -5.512 114.422 119.914 0.032 0.000 3.440 47 V HA 0.171 4.291 4.120 -0.000 0.000 0.301 47 V C 1.158 177.289 176.094 0.061 0.000 1.555 47 V CA -0.007 62.327 62.300 0.057 0.000 1.095 47 V CB -0.280 31.532 31.823 -0.019 0.000 0.936 47 V HN 0.220 nan 8.190 nan 0.000 0.452 48 Q N 1.127 120.954 119.800 0.045 0.000 2.020 48 Q HA 0.025 4.364 4.340 -0.000 0.000 0.198 48 Q C 1.718 177.746 176.000 0.047 0.000 0.974 48 Q CA 1.623 57.449 55.803 0.038 0.000 0.829 48 Q CB 0.049 28.803 28.738 0.027 0.000 0.894 48 Q HN 0.570 nan 8.270 nan 0.000 0.433 49 K N 0.476 120.906 120.400 0.051 0.000 2.065 49 K HA 0.124 4.444 4.320 -0.000 0.000 0.211 49 K C 1.516 178.158 176.600 0.071 0.000 1.025 49 K CA -0.160 56.156 56.287 0.049 0.000 0.948 49 K CB -0.854 31.671 32.500 0.040 0.000 0.798 49 K HN 0.102 nan 8.250 nan 0.000 0.450 50 L N 0.795 122.073 121.223 0.093 0.000 2.473 50 L HA -0.110 4.230 4.340 -0.000 0.000 0.280 50 L C -0.052 176.957 176.870 0.232 0.000 1.266 50 L CA 0.350 55.269 54.840 0.132 0.000 0.824 50 L CB -0.077 42.087 42.059 0.176 0.000 1.091 50 L HN 0.362 nan 8.230 nan 0.000 0.534 51 F N 1.780 121.733 119.950 0.006 0.000 3.027 51 F HA -0.317 4.210 4.527 -0.000 0.000 0.276 51 F C 1.164 176.967 175.800 0.005 0.000 0.967 51 F CA 0.928 58.931 58.000 0.005 0.000 0.929 51 F CB -1.204 37.800 39.000 0.006 0.000 0.873 51 F HN 0.735 nan 8.300 nan 0.000 0.787 52 E N -2.564 117.682 120.200 0.078 0.000 3.383 52 E HA -0.341 4.009 4.350 -0.000 0.000 0.447 52 E C 1.215 177.859 176.600 0.074 0.000 1.596 52 E CA 1.899 58.331 56.400 0.055 0.000 1.229 52 E CB -1.490 28.232 29.700 0.037 0.000 1.375 52 E HN 0.559 nan 8.360 nan 0.000 0.443 53 V N 1.049 121.009 119.914 0.077 0.000 3.751 53 V HA 0.346 4.466 4.120 -0.000 0.000 0.279 53 V C 0.954 177.089 176.094 0.068 0.000 1.010 53 V CA 0.533 62.870 62.300 0.061 0.000 1.015 53 V CB 0.669 32.522 31.823 0.050 0.000 1.240 53 V HN 0.631 nan 8.190 nan 0.000 0.438 54 E N -0.458 119.769 120.200 0.045 0.000 2.437 54 E HA 0.757 5.107 4.350 -0.000 0.000 0.253 54 E C -1.198 175.415 176.600 0.021 0.000 0.905 54 E CA -0.837 55.584 56.400 0.034 0.000 0.871 54 E CB 1.818 31.535 29.700 0.029 0.000 1.649 54 E HN 0.771 nan 8.360 nan 0.000 0.422 55 V N -0.048 119.874 119.914 0.013 0.000 3.114 55 V HA 0.207 4.327 4.120 -0.000 0.000 0.308 55 V C -0.063 176.035 176.094 0.008 0.000 1.168 55 V CA -0.375 61.930 62.300 0.008 0.000 1.015 55 V CB 1.963 33.786 31.823 -0.000 0.000 1.050 55 V HN 0.721 nan 8.190 nan 0.000 0.433 56 E N 2.435 122.640 120.200 0.008 0.000 1.957 56 E HA 0.046 4.396 4.350 -0.000 0.000 0.214 56 E C 0.038 176.641 176.600 0.005 0.000 0.922 56 E CA 1.581 57.985 56.400 0.007 0.000 0.977 56 E CB -0.095 29.609 29.700 0.007 0.000 0.841 56 E HN 0.488 nan 8.360 nan 0.000 0.583 57 V N 0.840 120.757 119.914 0.005 0.000 2.555 57 V HA 0.384 4.504 4.120 -0.000 0.000 0.302 57 V C -0.534 175.563 176.094 0.007 0.000 1.038 57 V CA -0.884 61.418 62.300 0.003 0.000 0.887 57 V CB 1.831 33.654 31.823 0.000 0.000 0.991 57 V HN 0.197 nan 8.190 nan 0.000 0.434 58 V N 6.141 126.058 119.914 0.006 0.000 3.036 58 V HA 0.625 4.745 4.120 -0.000 0.000 0.308 58 V C -0.299 175.802 176.094 0.012 0.000 1.070 58 V CA -0.443 61.865 62.300 0.014 0.000 1.056 58 V CB 1.960 33.787 31.823 0.008 0.000 1.084 58 V HN 1.003 nan 8.190 nan 0.000 0.471 59 N N 2.377 121.094 118.700 0.028 0.000 2.609 59 N HA 0.321 5.061 4.740 -0.000 0.000 0.268 59 N C -0.444 175.061 175.510 -0.008 0.000 1.106 59 N CA -0.292 52.755 53.050 -0.005 0.000 0.823 59 N CB 1.758 40.227 38.487 -0.030 0.000 1.263 59 N HN 0.898 nan 8.380 nan 0.000 0.533 60 T N -0.783 113.759 114.554 -0.020 0.000 2.852 60 T HA 0.860 5.210 4.350 -0.000 0.000 0.281 60 T C 0.125 174.781 174.700 -0.073 0.000 0.993 60 T CA -0.593 61.495 62.100 -0.020 0.000 0.933 60 T CB 1.132 69.990 68.868 -0.017 0.000 1.187 60 T HN 0.345 nan 8.240 nan 0.000 0.559 61 L N -2.289 118.885 121.223 -0.083 0.000 2.700 61 L HA 0.726 5.066 4.340 -0.000 0.000 0.255 61 L C -1.236 175.535 176.870 -0.165 0.000 0.933 61 L CA -1.194 53.570 54.840 -0.127 0.000 0.920 61 L CB 0.888 42.850 42.059 -0.161 0.000 1.472 61 L HN 0.556 nan 8.230 nan 0.000 0.426 62 V N 1.453 121.263 119.914 -0.173 0.000 3.134 62 V HA 0.930 5.050 4.120 -0.000 0.000 0.313 62 V C 0.131 176.038 176.094 -0.312 0.000 1.069 62 V CA -0.036 62.129 62.300 -0.225 0.000 1.048 62 V CB 1.657 33.392 31.823 -0.147 0.000 1.119 62 V HN 1.012 nan 8.190 nan 0.000 0.461 63 V N -0.216 119.440 119.914 -0.429 0.000 3.087 63 V HA 0.771 4.891 4.120 -0.000 0.000 0.306 63 V C -1.186 174.738 176.094 -0.283 0.000 1.187 63 V CA -1.229 60.813 62.300 -0.431 0.000 0.999 63 V CB 2.116 33.495 31.823 -0.740 0.000 1.049 63 V HN 0.746 nan 8.190 nan 0.000 0.431 64 K N 2.077 122.402 120.400 -0.126 0.000 2.206 64 K HA 0.740 5.060 4.320 -0.000 0.000 0.264 64 K C 0.312 176.960 176.600 0.080 0.000 0.967 64 K CA 0.285 56.565 56.287 -0.013 0.000 0.844 64 K CB 1.734 34.229 32.500 -0.008 0.000 1.099 64 K HN 1.201 nan 8.250 nan 0.000 0.441 65 G N 2.532 111.423 108.800 0.152 0.000 2.432 65 G HA2 0.114 4.074 3.960 -0.000 0.000 0.257 65 G HA3 0.114 4.074 3.960 -0.000 0.000 0.257 65 G C -0.366 174.603 174.900 0.115 0.000 1.238 65 G CA -0.523 44.692 45.100 0.192 0.000 0.838 65 G HN 0.456 nan 8.290 nan 0.000 0.547 66 K N -0.398 120.067 120.400 0.108 0.000 2.188 66 K HA 0.352 4.672 4.320 -0.000 0.000 0.246 66 K C -0.203 176.434 176.600 0.062 0.000 1.026 66 K CA -0.216 56.115 56.287 0.074 0.000 0.871 66 K CB 1.161 33.702 32.500 0.068 0.000 1.042 66 K HN 0.285 nan 8.250 nan 0.000 0.509 67 V N 0.265 120.208 119.914 0.049 0.000 2.841 67 V HA 0.460 4.580 4.120 -0.000 0.000 0.310 67 V C -0.859 175.260 176.094 0.041 0.000 1.090 67 V CA -0.232 62.094 62.300 0.044 0.000 0.930 67 V CB 1.731 33.576 31.823 0.038 0.000 1.014 67 V HN 0.870 nan 8.190 nan 0.000 0.425 68 K N 2.352 122.780 120.400 0.046 0.000 1.617 68 K HA 0.480 4.800 4.320 -0.000 0.000 0.274 68 K C -0.818 175.822 176.600 0.066 0.000 0.689 68 K CA -0.444 55.871 56.287 0.047 0.000 0.367 68 K CB 0.563 33.086 32.500 0.038 0.000 2.461 68 K HN 0.942 nan 8.250 nan 0.000 0.857 69 R N 1.331 121.868 120.500 0.061 0.000 3.229 69 R HA -0.188 4.152 4.340 -0.000 0.000 0.558 69 R C -0.907 175.482 176.300 0.149 0.000 0.879 69 R CA 1.551 57.698 56.100 0.077 0.000 1.671 69 R CB -1.438 28.924 30.300 0.102 0.000 2.047 69 R HN 0.716 nan 8.270 nan 0.000 0.564 70 H N -1.185 117.889 119.070 0.006 0.000 1.511 70 H HA -0.183 4.373 4.556 -0.000 0.000 0.100 70 H C 0.779 176.110 175.328 0.006 0.000 1.374 70 H CA 1.668 57.719 56.048 0.006 0.000 1.878 70 H CB -1.104 28.662 29.762 0.006 0.000 2.226 70 H HN 0.907 nan 8.280 nan 0.000 0.955 71 G N -0.408 108.494 108.800 0.170 0.000 2.508 71 G HA2 0.048 4.008 3.960 -0.000 0.000 0.217 71 G HA3 0.048 4.008 3.960 -0.000 0.000 0.217 71 G C 0.892 175.838 174.900 0.077 0.000 2.004 71 G CA 0.581 45.734 45.100 0.090 0.000 0.750 71 G HN 0.487 nan 8.290 nan 0.000 0.730 72 Q N 0.220 120.060 119.800 0.067 0.000 2.224 72 Q HA 0.176 4.516 4.340 -0.000 0.000 0.203 72 Q C 1.542 177.553 176.000 0.018 0.000 0.970 72 Q CA 0.657 56.482 55.803 0.037 0.000 0.865 72 Q CB 0.039 28.795 28.738 0.029 0.000 0.922 72 Q HN 0.073 nan 8.270 nan 0.000 0.445 73 R N -0.163 120.352 120.500 0.023 0.000 2.517 73 R HA 0.597 4.937 4.340 -0.000 0.000 0.250 73 R C -0.177 176.084 176.300 -0.065 0.000 1.213 73 R CA -0.637 55.395 56.100 -0.113 0.000 1.146 73 R CB 0.377 30.439 30.300 -0.398 0.000 1.279 73 R HN 0.087 nan 8.270 nan 0.000 0.597 74 I N -2.642 117.822 120.570 -0.178 0.000 3.244 74 I HA 0.538 4.708 4.170 -0.000 0.000 0.314 74 I C -1.000 175.090 176.117 -0.046 0.000 1.342 74 I CA -0.211 61.071 61.300 -0.029 0.000 0.925 74 I CB 2.268 40.267 38.000 -0.002 0.000 1.321 74 I HN 0.690 nan 8.210 nan 0.000 0.500 75 G N 1.535 110.355 108.800 0.033 0.000 2.523 75 G HA2 0.683 4.643 3.960 -0.000 0.000 0.291 75 G HA3 0.683 4.643 3.960 -0.000 0.000 0.291 75 G C -2.125 172.803 174.900 0.047 0.000 1.450 75 G CA -0.742 44.381 45.100 0.039 0.000 0.790 75 G HN 0.599 nan 8.290 nan 0.000 0.496 76 R N -0.338 120.187 120.500 0.043 0.000 2.707 76 R HA 0.530 4.870 4.340 -0.000 0.000 0.272 76 R C -0.128 176.202 176.300 0.049 0.000 1.011 76 R CA -0.823 55.304 56.100 0.046 0.000 0.893 76 R CB 1.931 32.255 30.300 0.040 0.000 1.233 76 R HN 0.651 nan 8.270 nan 0.000 0.464 77 R N 0.368 120.902 120.500 0.058 0.000 2.571 77 R HA 0.259 4.599 4.340 -0.000 0.000 0.259 77 R C 0.109 176.456 176.300 0.079 0.000 1.226 77 R CA -0.327 55.811 56.100 0.063 0.000 1.157 77 R CB 0.595 30.935 30.300 0.067 0.000 1.220 77 R HN 0.447 nan 8.270 nan 0.000 0.605 78 S N -0.539 115.218 115.700 0.095 0.000 2.730 78 S HA 0.160 4.630 4.470 -0.000 0.000 0.284 78 S C -0.942 173.768 174.600 0.184 0.000 1.153 78 S CA -0.799 57.468 58.200 0.112 0.000 0.995 78 S CB 0.731 63.989 63.200 0.097 0.000 1.058 78 S HN 0.339 nan 8.310 nan 0.000 0.552 79 D N 2.412 122.907 120.400 0.158 0.000 2.232 79 D HA 0.357 4.997 4.640 -0.000 0.000 0.242 79 D C -0.300 176.132 176.300 0.220 0.000 1.093 79 D CA -0.220 53.873 54.000 0.155 0.000 0.845 79 D CB 0.634 41.462 40.800 0.046 0.000 1.124 79 D HN 0.530 nan 8.370 nan 0.000 0.467 80 W N 0.731 122.035 121.300 0.006 0.000 2.762 80 W HA 0.609 5.269 4.660 -0.000 0.000 0.355 80 W C -0.523 175.989 176.519 -0.011 0.000 1.124 80 W CA -1.269 56.077 57.345 0.001 0.000 1.141 80 W CB 0.711 30.175 29.460 0.006 0.000 1.432 80 W HN 0.113 nan 8.180 nan 0.000 0.586 81 K N 1.836 122.306 120.400 0.117 0.000 2.221 81 K HA 0.369 4.689 4.320 -0.000 0.000 0.258 81 K C -0.320 176.277 176.600 -0.004 0.000 0.944 81 K CA -0.503 55.751 56.287 -0.054 0.000 0.823 81 K CB 2.036 34.534 32.500 -0.003 0.000 1.113 81 K HN 0.414 nan 8.250 nan 0.000 0.431 82 K N 1.209 121.529 120.400 -0.132 0.000 2.240 82 K HA 0.474 4.794 4.320 -0.000 0.000 0.237 82 K C 0.037 176.652 176.600 0.026 0.000 1.027 82 K CA -0.207 56.057 56.287 -0.037 0.000 0.937 82 K CB 1.563 34.021 32.500 -0.070 0.000 1.171 82 K HN 0.709 nan 8.250 nan 0.000 0.479 83 A N 0.037 122.894 122.820 0.061 0.000 2.018 83 A HA 0.185 4.505 4.320 -0.000 0.000 0.201 83 A C -0.752 176.928 177.584 0.159 0.000 1.892 83 A CA 0.176 52.246 52.037 0.056 0.000 0.962 83 A CB -0.344 18.649 19.000 -0.012 0.000 1.195 83 A HN 0.729 nan 8.150 nan 0.000 0.615 84 Y N -0.738 119.534 120.300 -0.046 0.000 2.947 84 Y HA -0.182 4.368 4.550 -0.000 0.000 0.124 84 Y C 1.177 177.054 175.900 -0.039 0.000 1.908 84 Y CA 0.179 58.257 58.100 -0.038 0.000 0.975 84 Y CB -1.900 36.536 38.460 -0.040 0.000 1.591 84 Y HN 0.091 nan 8.280 nan 0.000 0.340 85 V N 0.932 120.857 119.914 0.018 0.000 2.295 85 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 85 V C 1.426 177.533 176.094 0.023 0.000 1.049 85 V CA 2.606 64.904 62.300 -0.003 0.000 1.024 85 V CB -0.561 31.230 31.823 -0.053 0.000 0.648 85 V HN 1.290 nan 8.190 nan 0.000 0.447 86 T N -2.267 112.308 114.554 0.035 0.000 3.784 86 T HA -0.222 4.128 4.350 -0.000 0.000 0.389 86 T C -0.537 174.174 174.700 0.018 0.000 0.762 86 T CA 0.368 62.491 62.100 0.037 0.000 2.079 86 T CB -2.449 66.443 68.868 0.041 0.000 1.764 86 T HN 0.400 nan 8.240 nan 0.000 0.812 87 L N 1.514 122.744 121.223 0.011 0.000 2.529 87 L HA 0.187 4.527 4.340 -0.000 0.000 0.287 87 L C 1.852 178.730 176.870 0.014 0.000 1.241 87 L CA 0.172 55.017 54.840 0.009 0.000 0.857 87 L CB 0.402 42.466 42.059 0.008 0.000 1.113 87 L HN 0.592 nan 8.230 nan 0.000 0.504 88 K N 2.401 122.810 120.400 0.015 0.000 2.005 88 K HA -0.043 4.277 4.320 -0.000 0.000 0.209 88 K C 0.851 177.460 176.600 0.015 0.000 1.033 88 K CA 1.674 57.970 56.287 0.015 0.000 1.012 88 K CB 0.040 32.550 32.500 0.016 0.000 1.106 88 K HN 0.714 nan 8.250 nan 0.000 0.452 89 E N -1.124 119.085 120.200 0.016 0.000 3.155 89 E HA 0.076 4.426 4.350 -0.000 0.000 0.208 89 E C 0.627 177.236 176.600 0.016 0.000 1.060 89 E CA -0.060 56.348 56.400 0.015 0.000 1.522 89 E CB 0.525 30.233 29.700 0.013 0.000 1.433 89 E HN 0.378 nan 8.360 nan 0.000 0.709 90 G N 3.811 112.621 108.800 0.017 0.000 2.734 90 G HA2 -0.029 3.930 3.960 -0.000 0.000 0.287 90 G HA3 -0.029 3.930 3.960 -0.000 0.000 0.287 90 G C 0.073 174.986 174.900 0.023 0.000 0.728 90 G CA -0.082 45.029 45.100 0.018 0.000 1.999 90 G HN 0.010 nan 8.290 nan 0.000 0.535 91 Q N 1.633 121.446 119.800 0.021 0.000 2.262 91 Q HA 0.016 4.356 4.340 -0.000 0.000 0.298 91 Q C 0.057 176.075 176.000 0.030 0.000 1.083 91 Q CA 0.522 56.340 55.803 0.025 0.000 0.962 91 Q CB 0.703 29.453 28.738 0.021 0.000 1.104 91 Q HN 0.547 nan 8.270 nan 0.000 0.376 92 N N 1.508 120.233 118.700 0.042 0.000 2.683 92 N HA 0.444 5.184 4.740 -0.000 0.000 0.135 92 N C 0.159 175.705 175.510 0.060 0.000 1.546 92 N CA -0.089 52.989 53.050 0.046 0.000 1.140 92 N CB 0.335 38.852 38.487 0.051 0.000 1.077 92 N HN 0.280 nan 8.380 nan 0.000 0.390 93 L N 0.000 121.281 121.223 0.097 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.920 54.840 0.133 0.000 0.813 93 L CB 0.000 42.090 42.059 0.052 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502