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 3d5b_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MKLSEVRKQL EEARKLSPVE LEKLVREKKR ELMELRFQAS IGQLSQNHKI DATA SEQUENCE RDLKRQIARL LTVLNEKRRQ NA 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 0.000 1 M C 0.000 176.302 176.300 0.004 0.000 0.000 1 M CA 0.000 55.301 55.300 0.002 0.000 0.000 1 M CB 0.000 32.600 32.600 -0.000 0.000 0.000 2 K N 1.504 121.907 120.400 0.006 0.000 2.362 2 K HA -0.007 4.313 4.320 -0.000 0.000 0.202 2 K C 1.710 178.316 176.600 0.009 0.000 1.045 2 K CA 1.197 57.490 56.287 0.009 0.000 0.936 2 K CB -0.464 32.045 32.500 0.014 0.000 0.747 2 K HN 0.464 nan 8.250 nan 0.000 0.467 3 L N 0.147 121.375 121.223 0.008 0.000 1.948 3 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 3 L C 1.844 178.717 176.870 0.005 0.000 1.074 3 L CA 1.574 56.418 54.840 0.007 0.000 0.753 3 L CB -0.406 41.656 42.059 0.006 0.000 0.888 3 L HN 0.139 nan 8.230 nan 0.000 0.432 4 S N -0.230 115.472 115.700 0.004 0.000 2.407 4 S HA -0.259 4.211 4.470 -0.000 0.000 0.235 4 S C 1.522 176.124 174.600 0.004 0.000 1.036 4 S CA 1.800 60.002 58.200 0.003 0.000 1.013 4 S CB -0.487 62.715 63.200 0.003 0.000 0.820 4 S HN 0.506 nan 8.310 nan 0.000 0.476 5 E N 0.695 120.897 120.200 0.004 0.000 1.998 5 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 5 E C 2.175 178.778 176.600 0.005 0.000 1.003 5 E CA 1.463 57.865 56.400 0.005 0.000 0.829 5 E CB -0.459 29.244 29.700 0.006 0.000 0.777 5 E HN 0.259 nan 8.360 nan 0.000 0.460 6 V N 1.447 121.365 119.914 0.006 0.000 2.392 6 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 6 V C 2.365 178.461 176.094 0.005 0.000 1.059 6 V CA 1.926 64.229 62.300 0.006 0.000 1.051 6 V CB -0.611 31.216 31.823 0.007 0.000 0.658 6 V HN 0.171 nan 8.190 nan 0.000 0.455 7 R N 1.260 121.762 120.500 0.004 0.000 2.113 7 R HA -0.199 4.141 4.340 -0.000 0.000 0.231 7 R C 2.254 178.556 176.300 0.003 0.000 1.129 7 R CA 2.028 58.130 56.100 0.003 0.000 0.915 7 R CB -0.660 29.642 30.300 0.003 0.000 0.837 7 R HN 0.463 nan 8.270 nan 0.000 0.430 8 K N 0.142 120.543 120.400 0.003 0.000 2.173 8 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 8 K C 2.192 178.794 176.600 0.002 0.000 1.046 8 K CA 1.995 58.283 56.287 0.002 0.000 0.929 8 K CB -0.162 32.339 32.500 0.002 0.000 0.720 8 K HN 0.446 nan 8.250 nan 0.000 0.453 9 Q N 0.329 120.131 119.800 0.002 0.000 2.291 9 Q HA -0.091 4.249 4.340 -0.000 0.000 0.206 9 Q C 1.955 177.956 176.000 0.002 0.000 0.976 9 Q CA 0.912 56.716 55.803 0.002 0.000 0.875 9 Q CB -0.012 28.728 28.738 0.003 0.000 0.927 9 Q HN 0.379 nan 8.270 nan 0.000 0.450 10 L N -0.539 120.685 121.223 0.002 0.000 2.221 10 L HA -0.017 4.323 4.340 -0.000 0.000 0.202 10 L C 1.735 178.605 176.870 0.001 0.000 1.074 10 L CA 0.548 55.388 54.840 0.001 0.000 0.795 10 L CB -0.211 41.849 42.059 0.002 0.000 0.960 10 L HN 0.048 nan 8.230 nan 0.000 0.458 11 E N 0.483 120.684 120.200 0.001 0.000 2.265 11 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 11 E C 1.958 178.558 176.600 0.001 0.000 0.996 11 E CA 0.749 57.149 56.400 0.001 0.000 0.832 11 E CB -0.020 29.680 29.700 0.001 0.000 0.756 11 E HN 0.400 nan 8.360 nan 0.000 0.491 12 E N 0.148 120.348 120.200 0.001 0.000 2.158 12 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 12 E C 1.303 177.903 176.600 0.000 0.000 0.982 12 E CA 0.666 57.066 56.400 0.001 0.000 0.823 12 E CB -0.007 29.693 29.700 0.001 0.000 0.766 12 E HN 0.213 nan 8.360 nan 0.000 0.468 13 A N 1.143 123.963 122.820 0.000 0.000 2.250 13 A HA 0.006 4.326 4.320 -0.000 0.000 0.208 13 A C 1.128 178.712 177.584 -0.000 0.000 1.254 13 A CA 0.014 52.051 52.037 -0.000 0.000 0.858 13 A CB -0.439 18.561 19.000 -0.000 0.000 0.820 13 A HN 0.103 nan 8.150 nan 0.000 0.484 14 R N -0.005 120.495 120.500 -0.000 0.000 3.541 14 R HA 0.121 4.461 4.340 -0.000 0.000 0.277 14 R C 0.696 176.996 176.300 -0.001 0.000 1.539 14 R CA -0.227 55.873 56.100 -0.000 0.000 1.338 14 R CB 0.194 30.494 30.300 -0.000 0.000 1.343 14 R HN 0.268 nan 8.270 nan 0.000 0.623 15 K N 0.055 120.455 120.400 -0.001 0.000 2.128 15 K HA 0.073 4.393 4.320 -0.000 0.000 0.202 15 K C 1.039 177.639 176.600 -0.001 0.000 1.050 15 K CA 0.814 57.100 56.287 -0.001 0.000 0.966 15 K CB 0.454 32.953 32.500 -0.001 0.000 0.759 15 K HN 0.150 nan 8.250 nan 0.000 0.454 16 L N 0.669 121.891 121.223 -0.001 0.000 3.184 16 L HA 0.206 4.546 4.340 -0.000 0.000 0.283 16 L C 1.329 178.199 176.870 -0.001 0.000 1.218 16 L CA 0.120 54.959 54.840 -0.002 0.000 1.028 16 L CB -0.284 41.774 42.059 -0.002 0.000 1.400 16 L HN 0.081 nan 8.230 nan 0.000 0.591 17 S N 2.198 117.898 115.700 -0.001 0.000 4.006 17 S HA -0.246 4.224 4.470 -0.000 0.000 0.537 17 S C -0.678 173.921 174.600 -0.001 0.000 0.960 17 S CA 2.871 61.071 58.200 -0.001 0.000 3.417 17 S CB -1.563 61.636 63.200 -0.001 0.000 2.317 17 S HN 0.365 nan 8.310 nan 0.000 0.469 18 P HA 0.054 nan 4.420 nan 0.000 0.221 18 P C 1.554 178.853 177.300 -0.002 0.000 1.150 18 P CA 1.649 64.748 63.100 -0.001 0.000 0.800 18 P CB -0.246 31.453 31.700 -0.001 0.000 0.787 19 V N 1.194 121.107 119.914 -0.002 0.000 2.323 19 V HA -0.171 3.949 4.120 -0.000 0.000 0.244 19 V C 2.712 178.804 176.094 -0.003 0.000 1.041 19 V CA 1.708 64.007 62.300 -0.002 0.000 1.025 19 V CB -1.201 30.621 31.823 -0.002 0.000 0.656 19 V HN 0.069 nan 8.190 nan 0.000 0.451 20 E N 0.278 120.477 120.200 -0.003 0.000 2.058 20 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 20 E C 2.176 178.774 176.600 -0.003 0.000 0.997 20 E CA 1.523 57.921 56.400 -0.003 0.000 0.801 20 E CB -0.502 29.196 29.700 -0.002 0.000 0.746 20 E HN 0.580 nan 8.360 nan 0.000 0.450 21 L N 1.340 122.562 121.223 -0.002 0.000 1.980 21 L HA -0.352 3.988 4.340 -0.000 0.000 0.232 21 L C 2.232 179.100 176.870 -0.003 0.000 1.092 21 L CA 2.223 57.062 54.840 -0.002 0.000 0.808 21 L CB -0.308 41.750 42.059 -0.001 0.000 0.908 21 L HN 0.076 nan 8.230 nan 0.000 0.442 22 E N -0.300 119.898 120.200 -0.003 0.000 2.118 22 E HA -0.257 4.093 4.350 -0.000 0.000 0.195 22 E C 2.102 178.699 176.600 -0.005 0.000 0.992 22 E CA 1.778 58.176 56.400 -0.004 0.000 0.804 22 E CB -0.057 29.641 29.700 -0.004 0.000 0.741 22 E HN 0.512 nan 8.360 nan 0.000 0.458 23 K N 0.642 121.039 120.400 -0.005 0.000 1.969 23 K HA -0.160 4.160 4.320 -0.000 0.000 0.216 23 K C 2.271 178.866 176.600 -0.007 0.000 1.048 23 K CA 1.230 57.513 56.287 -0.007 0.000 0.948 23 K CB -0.429 32.068 32.500 -0.006 0.000 0.726 23 K HN 0.103 nan 8.250 nan 0.000 0.442 24 L N 1.215 122.434 121.223 -0.006 0.000 2.042 24 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 24 L C 2.268 179.134 176.870 -0.006 0.000 1.076 24 L CA 1.054 55.891 54.840 -0.006 0.000 0.749 24 L CB -0.165 41.892 42.059 -0.004 0.000 0.893 24 L HN 0.066 nan 8.230 nan 0.000 0.432 25 V N -0.025 119.886 119.914 -0.005 0.000 2.220 25 V HA -0.365 3.755 4.120 -0.000 0.000 0.246 25 V C 2.552 178.641 176.094 -0.008 0.000 1.049 25 V CA 2.256 64.553 62.300 -0.005 0.000 1.003 25 V CB -0.635 31.186 31.823 -0.004 0.000 0.634 25 V HN 0.471 nan 8.190 nan 0.000 0.444 26 R N -0.181 120.314 120.500 -0.009 0.000 2.133 26 R HA -0.270 4.070 4.340 -0.000 0.000 0.245 26 R C 2.261 178.551 176.300 -0.017 0.000 1.137 26 R CA 2.350 58.442 56.100 -0.013 0.000 0.947 26 R CB -0.527 29.765 30.300 -0.013 0.000 0.865 26 R HN 0.672 nan 8.270 nan 0.000 0.437 27 E N 0.393 120.584 120.200 -0.016 0.000 2.033 27 E HA -0.210 4.140 4.350 -0.000 0.000 0.199 27 E C 1.982 178.570 176.600 -0.019 0.000 1.011 27 E CA 1.156 57.544 56.400 -0.019 0.000 0.815 27 E CB -0.042 29.649 29.700 -0.015 0.000 0.755 27 E HN 0.160 nan 8.360 nan 0.000 0.451 28 K N 0.939 121.331 120.400 -0.014 0.000 2.152 28 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 28 K C 1.922 178.514 176.600 -0.013 0.000 1.048 28 K CA 0.824 57.104 56.287 -0.012 0.000 0.933 28 K CB -0.135 32.361 32.500 -0.007 0.000 0.721 28 K HN 0.031 nan 8.250 nan 0.000 0.447 29 K N 0.746 121.138 120.400 -0.013 0.000 2.026 29 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 29 K C 2.177 178.764 176.600 -0.022 0.000 1.048 29 K CA 0.885 57.164 56.287 -0.013 0.000 0.929 29 K CB -0.222 32.271 32.500 -0.011 0.000 0.713 29 K HN 0.175 nan 8.250 nan 0.000 0.439 30 R N 1.655 122.135 120.500 -0.033 0.000 2.080 30 R HA -0.158 4.182 4.340 -0.000 0.000 0.236 30 R C 1.880 178.146 176.300 -0.056 0.000 1.137 30 R CA 1.806 57.872 56.100 -0.056 0.000 0.943 30 R CB -0.095 30.168 30.300 -0.061 0.000 0.846 30 R HN 0.246 nan 8.270 nan 0.000 0.431 31 E N 0.728 120.905 120.200 -0.039 0.000 2.130 31 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 31 E C 2.127 178.715 176.600 -0.020 0.000 0.998 31 E CA 1.390 57.772 56.400 -0.031 0.000 0.806 31 E CB -0.212 29.475 29.700 -0.022 0.000 0.738 31 E HN 0.397 nan 8.360 nan 0.000 0.459 32 L N 0.573 121.788 121.223 -0.013 0.000 1.994 32 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 32 L C 2.613 179.497 176.870 0.022 0.000 1.071 32 L CA 1.175 56.016 54.840 0.001 0.000 0.745 32 L CB -0.154 41.907 42.059 0.003 0.000 0.892 32 L HN 0.260 nan 8.230 nan 0.000 0.431 33 M N -0.333 119.277 119.600 0.016 0.000 2.065 33 M HA -0.318 4.162 4.480 -0.000 0.000 0.259 33 M C 2.103 178.446 176.300 0.072 0.000 1.071 33 M CA 2.398 57.731 55.300 0.055 0.000 1.109 33 M CB -0.262 32.326 32.600 -0.020 0.000 1.313 33 M HN 0.246 nan 8.290 nan 0.000 0.408 34 E N 0.471 120.638 120.200 -0.055 0.000 2.233 34 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 34 E C 1.762 178.406 176.600 0.072 0.000 1.004 34 E CA 1.412 57.782 56.400 -0.050 0.000 0.819 34 E CB -0.392 29.261 29.700 -0.080 0.000 0.738 34 E HN 0.627 nan 8.360 nan 0.000 0.478 35 L N 0.534 121.791 121.223 0.056 0.000 1.950 35 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 35 L C 2.703 179.620 176.870 0.077 0.000 1.079 35 L CA 1.869 56.736 54.840 0.045 0.000 0.754 35 L CB -0.466 41.598 42.059 0.009 0.000 0.889 35 L HN 0.197 nan 8.230 nan 0.000 0.433 36 R N -0.951 119.598 120.500 0.080 0.000 2.170 36 R HA -0.258 4.082 4.340 -0.000 0.000 0.242 36 R C 2.160 178.515 176.300 0.093 0.000 1.145 36 R CA 1.823 57.964 56.100 0.067 0.000 0.984 36 R CB -1.228 29.106 30.300 0.056 0.000 0.869 36 R HN 0.269 nan 8.270 nan 0.000 0.455 37 F N 2.147 122.089 119.950 -0.014 0.000 2.095 37 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 37 F C 2.391 178.185 175.800 -0.010 0.000 1.104 37 F CA 2.052 60.045 58.000 -0.011 0.000 1.232 37 F CB -0.047 38.947 39.000 -0.010 0.000 0.987 37 F HN 0.068 nan 8.300 nan 0.000 0.475 38 Q N -1.212 118.695 119.800 0.178 0.000 2.354 38 Q HA 0.099 4.439 4.340 -0.000 0.000 0.203 38 Q C 2.204 178.224 176.000 0.033 0.000 0.933 38 Q CA 0.658 56.514 55.803 0.088 0.000 0.901 38 Q CB -0.144 28.644 28.738 0.084 0.000 1.007 38 Q HN 0.407 nan 8.270 nan 0.000 0.495 39 A N 1.046 123.884 122.820 0.030 0.000 2.015 39 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 39 A C 2.210 179.787 177.584 -0.013 0.000 1.163 39 A CA 1.553 53.593 52.037 0.005 0.000 0.646 39 A CB -0.324 18.678 19.000 0.004 0.000 0.806 39 A HN 0.396 nan 8.150 nan 0.000 0.448 40 S N 0.662 116.343 115.700 -0.033 0.000 2.406 40 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 40 S C 1.867 176.433 174.600 -0.056 0.000 1.030 40 S CA 0.878 59.043 58.200 -0.059 0.000 0.958 40 S CB -0.905 62.228 63.200 -0.111 0.000 0.811 40 S HN 0.855 nan 8.310 nan 0.000 0.489 41 I N -0.606 119.934 120.570 -0.051 0.000 2.916 41 I HA 0.254 4.424 4.170 -0.000 0.000 0.267 41 I C 1.809 177.914 176.117 -0.020 0.000 1.263 41 I CA 0.983 62.261 61.300 -0.037 0.000 1.471 41 I CB -0.917 37.069 38.000 -0.023 0.000 1.089 41 I HN 0.475 nan 8.210 nan 0.000 0.468 42 G N 1.487 110.278 108.800 -0.015 0.000 4.165 42 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.211 42 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.211 42 G C 0.566 175.466 174.900 -0.001 0.000 1.469 42 G CA 0.214 45.309 45.100 -0.008 0.000 0.964 42 G HN 0.546 nan 8.290 nan 0.000 0.613 43 Q N 0.752 120.553 119.800 0.001 0.000 2.600 43 Q HA 0.619 4.959 4.340 -0.000 0.000 0.276 43 Q C 0.468 176.474 176.000 0.009 0.000 1.006 43 Q CA 0.334 56.141 55.803 0.005 0.000 0.942 43 Q CB -0.111 28.630 28.738 0.005 0.000 1.383 43 Q HN 0.605 nan 8.270 nan 0.000 0.414 44 L N -0.185 121.044 121.223 0.010 0.000 3.859 44 L HA 0.056 4.396 4.340 -0.000 0.000 0.385 44 L C -0.650 176.226 176.870 0.009 0.000 1.296 44 L CA -0.114 54.734 54.840 0.013 0.000 1.178 44 L CB 0.898 42.969 42.059 0.021 0.000 1.409 44 L HN 0.131 nan 8.230 nan 0.000 0.600 45 S N -0.204 115.499 115.700 0.005 0.000 2.596 45 S HA 0.706 5.176 4.470 -0.000 0.000 0.318 45 S C -0.595 174.005 174.600 0.000 0.000 1.097 45 S CA -0.718 57.481 58.200 -0.001 0.000 1.080 45 S CB 2.106 65.305 63.200 -0.002 0.000 0.991 45 S HN 0.043 nan 8.310 nan 0.000 0.471 46 Q N 2.875 122.669 119.800 -0.011 0.000 2.381 46 Q HA 0.373 4.713 4.340 -0.000 0.000 0.263 46 Q C 0.643 176.632 176.000 -0.018 0.000 1.030 46 Q CA -0.658 55.151 55.803 0.009 0.000 0.772 46 Q CB 1.252 30.013 28.738 0.037 0.000 1.232 46 Q HN 0.766 nan 8.270 nan 0.000 0.476 47 N N 3.096 121.807 118.700 0.019 0.000 2.067 47 N HA -0.331 4.409 4.740 -0.000 0.000 0.172 47 N C 1.539 177.035 175.510 -0.023 0.000 0.861 47 N CA 2.569 55.629 53.050 0.016 0.000 0.874 47 N CB -0.343 38.175 38.487 0.052 0.000 1.002 47 N HN 0.876 nan 8.380 nan 0.000 0.932 48 H N 0.178 119.252 119.070 0.007 0.000 2.368 48 H HA -0.212 4.344 4.556 0.000 0.000 0.292 48 H C 1.713 177.046 175.328 0.008 0.000 1.117 48 H CA 2.207 58.258 56.048 0.006 0.000 1.231 48 H CB -0.604 29.161 29.762 0.005 0.000 1.359 48 H HN 0.186 nan 8.280 nan 0.000 0.490 49 K N 0.593 120.457 120.400 -0.894 0.000 2.049 49 K HA -0.192 4.128 4.320 -0.000 0.000 0.219 49 K C 2.447 178.929 176.600 -0.197 0.000 1.056 49 K CA 2.097 58.051 56.287 -0.555 0.000 0.946 49 K CB -0.552 31.717 32.500 -0.386 0.000 0.723 49 K HN 0.262 nan 8.250 nan 0.000 0.453 50 I N 0.986 121.479 120.570 -0.127 0.000 2.044 50 I HA -0.376 3.794 4.170 -0.000 0.000 0.234 50 I C 2.340 178.441 176.117 -0.026 0.000 1.031 50 I CA 2.029 63.297 61.300 -0.054 0.000 1.305 50 I CB -0.679 37.303 38.000 -0.030 0.000 1.026 50 I HN 0.239 nan 8.210 nan 0.000 0.392 51 R N 0.399 120.894 120.500 -0.008 0.000 2.261 51 R HA -0.182 4.158 4.340 -0.000 0.000 0.236 51 R C 1.163 177.474 176.300 0.019 0.000 1.141 51 R CA 1.815 57.921 56.100 0.011 0.000 1.001 51 R CB -0.749 29.565 30.300 0.024 0.000 0.866 51 R HN 0.410 nan 8.270 nan 0.000 0.468 52 D N 1.000 121.412 120.400 0.019 0.000 2.201 52 D HA -0.025 4.615 4.640 -0.000 0.000 0.209 52 D C 1.994 178.303 176.300 0.015 0.000 0.961 52 D CA 0.568 54.589 54.000 0.035 0.000 0.861 52 D CB -0.114 40.735 40.800 0.082 0.000 0.997 52 D HN 0.174 nan 8.370 nan 0.000 0.486 53 L N 0.924 122.143 121.223 -0.006 0.000 2.046 53 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 53 L C 2.233 179.103 176.870 -0.001 0.000 1.077 53 L CA 1.298 56.133 54.840 -0.007 0.000 0.747 53 L CB 0.021 42.068 42.059 -0.020 0.000 0.896 53 L HN -0.068 nan 8.230 nan 0.000 0.432 54 K N -0.269 120.130 120.400 -0.000 0.000 1.977 54 K HA -0.258 4.062 4.320 -0.000 0.000 0.218 54 K C 2.087 178.691 176.600 0.006 0.000 1.051 54 K CA 2.034 58.323 56.287 0.004 0.000 0.953 54 K CB -0.271 32.231 32.500 0.005 0.000 0.727 54 K HN 0.246 nan 8.250 nan 0.000 0.445 55 R N 0.751 121.256 120.500 0.009 0.000 2.200 55 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 55 R C 2.482 178.788 176.300 0.010 0.000 1.127 55 R CA 0.970 57.077 56.100 0.011 0.000 0.989 55 R CB -0.067 30.242 30.300 0.015 0.000 0.869 55 R HN 0.294 nan 8.270 nan 0.000 0.459 56 Q N 0.610 120.416 119.800 0.010 0.000 2.020 56 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 56 Q C 2.124 178.128 176.000 0.006 0.000 0.982 56 Q CA 1.321 57.129 55.803 0.009 0.000 0.838 56 Q CB -0.020 28.723 28.738 0.009 0.000 0.899 56 Q HN 0.302 nan 8.270 nan 0.000 0.423 57 I N 0.835 121.408 120.570 0.004 0.000 2.118 57 I HA -0.326 3.844 4.170 -0.000 0.000 0.241 57 I C 2.388 178.507 176.117 0.003 0.000 1.070 57 I CA 1.369 62.670 61.300 0.003 0.000 1.327 57 I CB -1.537 36.464 38.000 0.002 0.000 1.034 57 I HN 0.123 nan 8.210 nan 0.000 0.405 58 A N 2.304 125.126 122.820 0.005 0.000 1.885 58 A HA -0.302 4.018 4.320 -0.000 0.000 0.215 58 A C 2.429 180.016 177.584 0.004 0.000 1.255 58 A CA 3.020 55.060 52.037 0.005 0.000 0.692 58 A CB -1.162 17.841 19.000 0.006 0.000 0.842 58 A HN 0.523 nan 8.150 nan 0.000 0.465 59 R N -0.156 120.347 120.500 0.005 0.000 2.133 59 R HA -0.203 4.137 4.340 -0.000 0.000 0.245 59 R C 2.105 178.407 176.300 0.004 0.000 1.137 59 R CA 1.920 58.023 56.100 0.005 0.000 0.947 59 R CB -1.292 29.011 30.300 0.006 0.000 0.865 59 R HN 0.510 nan 8.270 nan 0.000 0.437 60 L N 0.574 121.799 121.223 0.004 0.000 1.965 60 L HA -0.274 4.066 4.340 -0.000 0.000 0.226 60 L C 2.739 179.610 176.870 0.002 0.000 1.083 60 L CA 1.504 56.345 54.840 0.002 0.000 0.790 60 L CB -0.774 41.286 42.059 0.002 0.000 0.898 60 L HN 0.174 nan 8.230 nan 0.000 0.439 61 L N -0.518 120.706 121.223 0.002 0.000 1.956 61 L HA -0.242 4.098 4.340 -0.000 0.000 0.216 61 L C 2.551 179.422 176.870 0.002 0.000 1.073 61 L CA 2.420 57.260 54.840 0.001 0.000 0.762 61 L CB -0.936 41.124 42.059 0.002 0.000 0.889 61 L HN 0.281 nan 8.230 nan 0.000 0.433 62 T N -0.969 113.587 114.554 0.002 0.000 2.493 62 T HA -0.307 4.043 4.350 -0.000 0.000 0.256 62 T C 1.862 176.563 174.700 0.002 0.000 1.195 62 T CA 2.544 64.645 62.100 0.002 0.000 1.183 62 T CB -0.894 67.975 68.868 0.003 0.000 0.863 62 T HN 0.207 nan 8.240 nan 0.000 0.418 63 V N 1.530 121.446 119.914 0.002 0.000 2.250 63 V HA -0.194 3.926 4.120 -0.000 0.000 0.250 63 V C 2.537 178.632 176.094 0.001 0.000 1.060 63 V CA 1.897 64.198 62.300 0.002 0.000 1.030 63 V CB -0.797 31.028 31.823 0.002 0.000 0.643 63 V HN 0.435 nan 8.190 nan 0.000 0.445 64 L N 0.174 121.398 121.223 0.001 0.000 2.456 64 L HA -0.089 4.251 4.340 -0.000 0.000 0.224 64 L C 1.590 178.460 176.870 0.001 0.000 1.148 64 L CA 0.930 55.770 54.840 0.001 0.000 0.825 64 L CB -0.501 41.558 42.059 0.000 0.000 0.937 64 L HN 0.376 nan 8.230 nan 0.000 0.450 65 N N -0.738 117.962 118.700 0.001 0.000 2.230 65 N HA 0.008 4.748 4.740 -0.000 0.000 0.202 65 N C 1.001 176.512 175.510 0.001 0.000 1.119 65 N CA 0.292 53.343 53.050 0.001 0.000 0.851 65 N CB 0.490 38.977 38.487 0.001 0.000 0.990 65 N HN 0.395 nan 8.380 nan 0.000 0.497 66 E N -0.669 119.532 120.200 0.001 0.000 2.367 66 E HA 0.130 4.480 4.350 -0.000 0.000 0.204 66 E C 1.141 177.741 176.600 0.001 0.000 0.840 66 E CA 0.066 56.466 56.400 0.001 0.000 1.051 66 E CB 0.427 30.128 29.700 0.001 0.000 1.051 66 E HN -0.030 nan 8.360 nan 0.000 0.509 67 K N 1.553 121.954 120.400 0.001 0.000 1.985 67 K HA -0.107 4.213 4.320 -0.000 0.000 0.210 67 K C 2.109 178.709 176.600 0.000 0.000 1.047 67 K CA 1.088 57.375 56.287 0.001 0.000 0.932 67 K CB -0.520 31.980 32.500 0.001 0.000 0.716 67 K HN 0.009 nan 8.250 nan 0.000 0.439 68 R N 1.382 121.883 120.500 0.000 0.000 2.096 68 R HA -0.143 4.197 4.340 -0.000 0.000 0.240 68 R C 2.253 178.553 176.300 0.000 0.000 1.139 68 R CA 1.721 57.821 56.100 0.000 0.000 0.952 68 R CB -0.042 30.259 30.300 -0.000 0.000 0.854 68 R HN 0.155 nan 8.270 nan 0.000 0.436 69 R N -0.206 120.294 120.500 0.000 0.000 2.115 69 R HA -0.092 4.248 4.340 -0.000 0.000 0.226 69 R C 2.438 178.738 176.300 0.000 0.000 1.100 69 R CA 1.555 57.655 56.100 0.000 0.000 0.980 69 R CB -0.119 30.181 30.300 0.001 0.000 0.875 69 R HN 0.455 nan 8.270 nan 0.000 0.445 70 Q N 0.157 119.958 119.800 0.000 0.000 2.096 70 Q HA -0.010 4.330 4.340 -0.000 0.000 0.197 70 Q C 1.460 177.460 176.000 0.000 0.000 0.964 70 Q CA 0.857 56.661 55.803 0.000 0.000 0.838 70 Q CB 0.117 28.855 28.738 0.001 0.000 0.906 70 Q HN 0.288 nan 8.270 nan 0.000 0.444 71 N N 0.243 118.943 118.700 0.000 0.000 2.459 71 N HA 0.008 4.748 4.740 -0.000 0.000 0.181 71 N C 0.024 175.534 175.510 0.000 0.000 1.046 71 N CA 0.759 53.809 53.050 0.000 0.000 0.904 71 N CB 0.154 38.641 38.487 0.000 0.000 0.964 71 N HN 0.152 nan 8.380 nan 0.000 0.444 72 A N 0.000 122.820 122.820 0.000 0.000 2.254 72 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 72 A CA 0.000 52.037 52.037 0.000 0.000 0.836 72 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 72 A HN 0.000 nan 8.150 nan 0.000 0.486