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 3izb_1_V DATA FIRST_RESID 24 DATA SEQUENCE KKKWSKKSMK DRAQHAVILD QEKYDRILKE VPTYRYVSVS VLVDRLKIGG DATA SEQUENCE SLARIALRHL EKEGIIKPIS KHSKQAIYTR ATASE 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.617 176.600 0.028 0.000 0.988 24 K CA 0.000 56.317 56.287 0.050 0.000 0.838 24 K CB 0.000 32.560 32.500 0.101 0.000 1.064 25 K N 0.639 121.043 120.400 0.008 0.000 2.057 25 K HA 0.220 4.540 4.320 0.000 0.000 0.209 25 K C -0.483 176.071 176.600 -0.077 0.000 1.028 25 K CA 0.733 56.993 56.287 -0.046 0.000 0.950 25 K CB 0.001 32.448 32.500 -0.088 0.000 0.784 25 K HN 0.526 nan 8.250 nan 0.000 0.448 26 K N -2.428 117.872 120.400 -0.166 0.000 10.727 26 K HA -0.110 4.210 4.320 0.000 0.000 1.186 26 K C -1.878 174.420 176.600 -0.504 0.000 0.923 26 K CA -0.205 55.966 56.287 -0.193 0.000 0.690 26 K CB -0.568 31.923 32.500 -0.014 0.000 1.300 26 K HN 0.322 nan 8.250 nan 0.000 0.466 27 W N 1.034 122.334 121.300 -0.000 0.000 2.945 27 W HA 0.311 4.971 4.660 -0.000 0.000 0.282 27 W C -1.070 175.449 176.519 0.000 0.000 1.112 27 W CA 0.558 57.902 57.345 -0.001 0.000 1.121 27 W CB 0.872 30.332 29.460 -0.001 0.000 0.772 27 W HN 0.834 nan 8.180 nan 0.000 0.279 28 S N 2.621 118.157 115.700 -0.275 0.000 2.636 28 S HA 0.823 5.293 4.470 0.000 0.000 0.266 28 S C -1.044 173.605 174.600 0.082 0.000 1.147 28 S CA -0.989 57.264 58.200 0.089 0.000 0.815 28 S CB 2.164 65.405 63.200 0.069 0.000 1.119 28 S HN 0.305 nan 8.310 nan 0.000 0.470 29 K N -0.051 120.435 120.400 0.144 0.000 7.455 29 K HA -0.076 4.244 4.320 0.000 0.000 0.613 29 K C -0.543 176.195 176.600 0.231 0.000 2.565 29 K CA 0.471 56.844 56.287 0.143 0.000 1.987 29 K CB -1.061 31.493 32.500 0.090 0.000 2.328 29 K HN 1.073 nan 8.250 nan 0.000 0.309 30 K N -0.016 120.478 120.400 0.157 0.000 1.004 30 K HA -0.022 4.298 4.320 0.000 0.000 0.064 30 K C -0.403 176.226 176.600 0.048 0.000 2.405 30 K CA 1.257 57.633 56.287 0.148 0.000 0.969 30 K CB -0.508 32.099 32.500 0.178 0.000 2.678 30 K HN 0.830 nan 8.250 nan 0.000 0.315 31 S N 0.239 115.966 115.700 0.045 0.000 3.456 31 S HA -0.246 4.224 4.470 0.000 0.000 0.681 31 S C 1.113 175.714 174.600 0.001 0.000 1.716 31 S CA 1.542 59.755 58.200 0.022 0.000 1.440 31 S CB -0.016 63.192 63.200 0.015 0.000 0.469 31 S HN 0.359 nan 8.310 nan 0.000 0.599 32 M N 1.899 121.499 119.600 0.000 0.000 2.476 32 M HA -0.026 4.454 4.480 0.000 0.000 0.262 32 M C 2.340 178.647 176.300 0.012 0.000 1.111 32 M CA 0.988 56.291 55.300 0.006 0.000 1.127 32 M CB -0.354 32.247 32.600 0.001 0.000 1.376 32 M HN 0.623 nan 8.290 nan 0.000 0.465 33 K N 0.887 121.293 120.400 0.010 0.000 2.103 33 K HA -0.173 4.147 4.320 0.000 0.000 0.207 33 K C 1.093 177.704 176.600 0.017 0.000 1.048 33 K CA 1.943 58.236 56.287 0.010 0.000 0.930 33 K CB -0.808 31.696 32.500 0.007 0.000 0.716 33 K HN 0.494 nan 8.250 nan 0.000 0.444 34 D N -0.408 120.009 120.400 0.028 0.000 2.178 34 D HA -0.122 4.518 4.640 0.000 0.000 0.202 34 D C 2.190 178.515 176.300 0.041 0.000 0.974 34 D CA 0.990 55.012 54.000 0.037 0.000 0.841 34 D CB -0.319 40.509 40.800 0.046 0.000 0.953 34 D HN 0.365 nan 8.370 nan 0.000 0.478 35 R N 0.837 121.360 120.500 0.039 0.000 2.073 35 R HA -0.095 4.245 4.340 0.000 0.000 0.234 35 R C 2.202 178.531 176.300 0.048 0.000 1.134 35 R CA 1.384 57.514 56.100 0.049 0.000 0.952 35 R CB -0.070 30.253 30.300 0.040 0.000 0.850 35 R HN 0.108 nan 8.270 nan 0.000 0.433 36 A N 1.603 124.436 122.820 0.023 0.000 1.841 36 A HA -0.159 4.161 4.320 0.000 0.000 0.214 36 A C 0.944 178.509 177.584 -0.031 0.000 1.195 36 A CA 0.977 53.013 52.037 -0.001 0.000 0.611 36 A CB -0.645 18.348 19.000 -0.012 0.000 0.835 36 A HN 0.623 nan 8.150 nan 0.000 0.443 37 Q N -1.131 118.653 119.800 -0.027 0.000 2.474 37 Q HA 0.031 4.371 4.340 0.000 0.000 0.256 37 Q C 0.467 176.471 176.000 0.007 0.000 1.048 37 Q CA -0.019 55.756 55.803 -0.047 0.000 0.922 37 Q CB 0.106 28.838 28.738 -0.009 0.000 1.288 37 Q HN 0.546 nan 8.270 nan 0.000 0.484 38 H N 1.127 120.208 119.070 0.018 0.000 2.421 38 H HA -0.104 4.452 4.556 -0.000 0.000 0.298 38 H C 2.017 177.359 175.328 0.024 0.000 1.087 38 H CA 1.599 57.658 56.048 0.017 0.000 1.330 38 H CB -0.365 29.403 29.762 0.010 0.000 1.388 38 H HN 0.822 nan 8.280 nan 0.000 0.526 39 A N 0.696 123.602 122.820 0.144 0.000 1.892 39 A HA -0.170 4.150 4.320 0.000 0.000 0.218 39 A C 2.671 180.303 177.584 0.080 0.000 1.188 39 A CA 2.783 54.879 52.037 0.097 0.000 0.631 39 A CB -0.876 18.166 19.000 0.071 0.000 0.822 39 A HN 0.340 nan 8.150 nan 0.000 0.447 40 V N -2.840 117.122 119.914 0.079 0.000 3.174 40 V HA 0.137 4.257 4.120 0.000 0.000 0.254 40 V C 2.128 178.277 176.094 0.091 0.000 1.120 40 V CA 1.137 63.481 62.300 0.074 0.000 1.114 40 V CB -0.447 31.413 31.823 0.061 0.000 0.756 40 V HN 0.461 nan 8.190 nan 0.000 0.467 41 I N -0.484 120.154 120.570 0.114 0.000 2.333 41 I HA -0.028 4.142 4.170 0.000 0.000 0.246 41 I C 2.177 178.375 176.117 0.134 0.000 1.106 41 I CA 1.231 62.617 61.300 0.143 0.000 1.411 41 I CB 0.193 38.288 38.000 0.157 0.000 1.082 41 I HN 0.383 nan 8.210 nan 0.000 0.420 42 L N 0.975 122.267 121.223 0.115 0.000 1.915 42 L HA -0.290 4.050 4.340 0.000 0.000 0.225 42 L C 1.886 178.771 176.870 0.025 0.000 1.084 42 L CA 2.732 57.606 54.840 0.058 0.000 0.788 42 L CB -0.810 41.232 42.059 -0.027 0.000 0.892 42 L HN 0.365 nan 8.230 nan 0.000 0.434 43 D N -2.883 117.523 120.400 0.010 0.000 2.840 43 D HA -0.033 4.607 4.640 0.000 0.000 0.277 43 D C 2.053 178.408 176.300 0.092 0.000 1.066 43 D CA 0.650 54.660 54.000 0.016 0.000 0.979 43 D CB 0.139 40.910 40.800 -0.049 0.000 1.157 43 D HN 0.426 nan 8.370 nan 0.000 0.466 44 Q N 0.579 120.429 119.800 0.084 0.000 2.045 44 Q HA -0.216 4.125 4.340 0.000 0.000 0.206 44 Q C 1.995 178.057 176.000 0.104 0.000 0.991 44 Q CA 1.416 57.279 55.803 0.101 0.000 0.851 44 Q CB -0.187 28.592 28.738 0.069 0.000 0.911 44 Q HN 0.382 nan 8.270 nan 0.000 0.418 45 E N 1.314 121.564 120.200 0.083 0.000 2.077 45 E HA -0.220 4.130 4.350 0.000 0.000 0.193 45 E C 1.972 178.613 176.600 0.069 0.000 0.989 45 E CA 1.482 57.920 56.400 0.063 0.000 0.800 45 E CB 0.096 29.827 29.700 0.052 0.000 0.746 45 E HN 0.402 nan 8.360 nan 0.000 0.452 46 K N -0.681 119.782 120.400 0.105 0.000 2.001 46 K HA -0.187 4.133 4.320 0.000 0.000 0.208 46 K C 2.307 179.002 176.600 0.159 0.000 1.048 46 K CA 1.284 57.640 56.287 0.115 0.000 0.932 46 K CB -0.752 31.833 32.500 0.142 0.000 0.715 46 K HN 0.046 nan 8.250 nan 0.000 0.437 47 Y N 2.894 123.211 120.300 0.028 0.000 2.133 47 Y HA -0.180 4.370 4.550 0.000 0.000 0.287 47 Y C 1.898 177.806 175.900 0.014 0.000 1.134 47 Y CA 1.343 59.457 58.100 0.024 0.000 1.133 47 Y CB -0.420 38.052 38.460 0.019 0.000 0.987 47 Y HN 0.184 nan 8.280 nan 0.000 0.502 48 D N -0.503 119.908 120.400 0.019 0.000 2.077 48 D HA -0.161 4.479 4.640 0.000 0.000 0.193 48 D C 2.341 178.601 176.300 -0.067 0.000 0.989 48 D CA 1.559 55.516 54.000 -0.073 0.000 0.831 48 D CB -0.223 40.569 40.800 -0.014 0.000 0.979 48 D HN 0.354 nan 8.370 nan 0.000 0.449 49 R N -0.036 120.449 120.500 -0.026 0.000 2.064 49 R HA -0.052 4.288 4.340 0.000 0.000 0.228 49 R C 2.481 178.740 176.300 -0.067 0.000 1.144 49 R CA 0.743 56.819 56.100 -0.040 0.000 0.932 49 R CB -0.453 29.829 30.300 -0.029 0.000 0.833 49 R HN 0.120 nan 8.270 nan 0.000 0.429 50 I N 1.022 121.546 120.570 -0.076 0.000 2.193 50 I HA -0.183 3.987 4.170 0.000 0.000 0.240 50 I C 2.326 178.416 176.117 -0.045 0.000 1.084 50 I CA 1.340 62.548 61.300 -0.153 0.000 1.365 50 I CB -0.398 37.489 38.000 -0.189 0.000 1.064 50 I HN 0.084 nan 8.210 nan 0.000 0.410 51 L N -0.472 120.762 121.223 0.017 0.000 2.109 51 L HA -0.157 4.183 4.340 0.000 0.000 0.207 51 L C 2.401 179.248 176.870 -0.039 0.000 1.086 51 L CA 1.018 55.881 54.840 0.038 0.000 0.760 51 L CB -0.535 41.571 42.059 0.078 0.000 0.910 51 L HN 0.100 nan 8.230 nan 0.000 0.437 52 K N 0.044 120.377 120.400 -0.111 0.000 2.148 52 K HA -0.144 4.176 4.320 0.000 0.000 0.204 52 K C 2.112 178.671 176.600 -0.068 0.000 1.050 52 K CA 0.974 57.189 56.287 -0.121 0.000 0.942 52 K CB 0.067 32.474 32.500 -0.156 0.000 0.724 52 K HN 0.113 nan 8.250 nan 0.000 0.446 53 E N -0.114 120.065 120.200 -0.034 0.000 2.106 53 E HA -0.118 4.232 4.350 0.000 0.000 0.192 53 E C 1.942 178.550 176.600 0.013 0.000 0.984 53 E CA 1.276 57.672 56.400 -0.007 0.000 0.806 53 E CB -0.111 29.598 29.700 0.015 0.000 0.750 53 E HN 0.157 nan 8.360 nan 0.000 0.458 54 V N 1.102 121.057 119.914 0.068 0.000 2.343 54 V HA -0.186 3.934 4.120 0.000 0.000 0.247 54 V C -0.689 175.417 176.094 0.020 0.000 1.051 54 V CA 1.631 64.002 62.300 0.119 0.000 1.036 54 V CB -2.027 29.908 31.823 0.187 0.000 0.654 54 V HN 0.142 nan 8.190 nan 0.000 0.451 55 P HA -0.185 nan 4.420 nan 0.000 0.216 55 P C 2.036 179.257 177.300 -0.131 0.000 1.150 55 P CA 2.192 65.252 63.100 -0.066 0.000 0.843 55 P CB -0.182 31.477 31.700 -0.069 0.000 0.787 56 T N -2.470 111.941 114.554 -0.238 0.000 2.737 56 T HA -0.105 4.245 4.350 0.000 0.000 0.265 56 T C 0.103 174.357 174.700 -0.743 0.000 1.038 56 T CA 1.167 62.963 62.100 -0.507 0.000 1.144 56 T CB -0.406 68.066 68.868 -0.660 0.000 0.866 56 T HN -0.019 nan 8.240 nan 0.000 0.434 57 Y N 0.658 120.992 120.300 0.058 0.000 2.361 57 Y HA 0.536 5.086 4.550 -0.000 0.000 0.337 57 Y C 0.981 176.943 175.900 0.102 0.000 0.965 57 Y CA -1.573 56.580 58.100 0.088 0.000 1.091 57 Y CB 1.347 39.874 38.460 0.111 0.000 1.182 57 Y HN -0.248 nan 8.280 nan 0.000 0.450 58 R N 1.706 122.320 120.500 0.191 0.000 2.091 58 R HA -0.121 4.219 4.340 0.000 0.000 0.238 58 R C -0.273 176.053 176.300 0.044 0.000 1.136 58 R CA 1.291 57.407 56.100 0.027 0.000 0.959 58 R CB -0.578 29.641 30.300 -0.135 0.000 0.856 58 R HN 0.775 nan 8.270 nan 0.000 0.437 59 Y N -1.447 118.920 120.300 0.111 0.000 2.499 59 Y HA 0.692 5.242 4.550 0.000 0.000 0.347 59 Y C -0.219 175.781 175.900 0.166 0.000 0.987 59 Y CA -1.786 56.380 58.100 0.110 0.000 1.044 59 Y CB 1.807 40.295 38.460 0.047 0.000 1.245 59 Y HN -0.277 nan 8.280 nan 0.000 0.461 60 V N -1.493 118.650 119.914 0.382 0.000 3.012 60 V HA 0.512 4.632 4.120 0.000 0.000 0.307 60 V C -0.432 175.778 176.094 0.193 0.000 1.166 60 V CA -1.053 61.381 62.300 0.223 0.000 0.974 60 V CB 1.315 33.271 31.823 0.221 0.000 1.040 60 V HN 0.876 nan 8.190 nan 0.000 0.428 61 S N 1.313 117.060 115.700 0.078 0.000 2.585 61 S HA 0.344 4.814 4.470 0.000 0.000 0.273 61 S C 1.264 175.901 174.600 0.061 0.000 1.339 61 S CA -0.264 57.971 58.200 0.058 0.000 1.028 61 S CB 1.657 64.858 63.200 0.001 0.000 0.906 61 S HN 0.741 nan 8.310 nan 0.000 0.528 62 V N 2.434 122.384 119.914 0.059 0.000 2.358 62 V HA -0.163 3.957 4.120 0.000 0.000 0.246 62 V C 2.429 178.521 176.094 -0.004 0.000 1.047 62 V CA 2.178 64.498 62.300 0.033 0.000 1.035 62 V CB -1.149 30.695 31.823 0.036 0.000 0.658 62 V HN 0.991 nan 8.190 nan 0.000 0.452 63 S N 0.013 115.711 115.700 -0.003 0.000 2.368 63 S HA -0.134 4.336 4.470 0.000 0.000 0.224 63 S C 1.967 176.561 174.600 -0.009 0.000 1.029 63 S CA 1.367 59.561 58.200 -0.010 0.000 0.988 63 S CB -0.594 62.599 63.200 -0.013 0.000 0.838 63 S HN 0.330 nan 8.310 nan 0.000 0.462 64 V N 2.377 122.286 119.914 -0.007 0.000 2.343 64 V HA -0.118 4.002 4.120 0.000 0.000 0.247 64 V C 2.432 178.523 176.094 -0.005 0.000 1.051 64 V CA 1.810 64.106 62.300 -0.008 0.000 1.036 64 V CB -0.894 30.923 31.823 -0.011 0.000 0.654 64 V HN 0.503 nan 8.190 nan 0.000 0.451 65 L N -0.431 120.786 121.223 -0.009 0.000 2.083 65 L HA -0.116 4.224 4.340 0.000 0.000 0.209 65 L C 2.376 179.222 176.870 -0.039 0.000 1.083 65 L CA 1.400 56.221 54.840 -0.032 0.000 0.752 65 L CB -0.192 41.821 42.059 -0.076 0.000 0.899 65 L HN 0.107 nan 8.230 nan 0.000 0.433 66 V N 0.569 120.464 119.914 -0.031 0.000 2.255 66 V HA -0.331 3.789 4.120 0.000 0.000 0.247 66 V C 2.201 178.292 176.094 -0.005 0.000 1.051 66 V CA 2.306 64.595 62.300 -0.019 0.000 1.018 66 V CB -0.684 31.130 31.823 -0.014 0.000 0.641 66 V HN 0.575 nan 8.190 nan 0.000 0.445 67 D N -0.578 119.821 120.400 -0.001 0.000 2.097 67 D HA -0.170 4.470 4.640 0.000 0.000 0.197 67 D C 2.229 178.531 176.300 0.003 0.000 0.984 67 D CA 1.311 55.314 54.000 0.005 0.000 0.826 67 D CB -0.331 40.471 40.800 0.004 0.000 0.973 67 D HN 0.355 nan 8.370 nan 0.000 0.460 68 R N 0.658 121.159 120.500 0.002 0.000 2.073 68 R HA -0.035 4.305 4.340 0.000 0.000 0.234 68 R C 2.476 178.776 176.300 0.001 0.000 1.134 68 R CA 0.726 56.829 56.100 0.006 0.000 0.952 68 R CB -0.258 30.052 30.300 0.017 0.000 0.850 68 R HN 0.138 nan 8.270 nan 0.000 0.433 69 L N 0.709 121.928 121.223 -0.006 0.000 2.275 69 L HA -0.062 4.278 4.340 0.000 0.000 0.215 69 L C 0.482 177.349 176.870 -0.005 0.000 1.119 69 L CA 0.688 55.521 54.840 -0.011 0.000 0.790 69 L CB -0.084 41.960 42.059 -0.026 0.000 0.919 69 L HN 0.190 nan 8.230 nan 0.000 0.443 70 K N 0.550 120.951 120.400 0.001 0.000 3.161 70 K HA -0.145 4.175 4.320 0.000 0.000 0.270 70 K C -0.437 176.177 176.600 0.024 0.000 1.115 70 K CA 0.737 57.031 56.287 0.011 0.000 0.789 70 K CB -1.920 30.580 32.500 -0.000 0.000 1.256 70 K HN 0.391 nan 8.250 nan 0.000 0.492 71 I N -0.616 119.966 120.570 0.019 0.000 2.530 71 I HA 0.490 4.660 4.170 0.000 0.000 0.297 71 I C 0.796 176.928 176.117 0.026 0.000 1.011 71 I CA -0.598 60.713 61.300 0.019 0.000 1.107 71 I CB 1.599 39.595 38.000 -0.006 0.000 1.285 71 I HN 0.223 nan 8.210 nan 0.000 0.436 72 G N 3.728 112.550 108.800 0.037 0.000 2.544 72 G HA2 0.270 4.230 3.960 0.000 0.000 0.242 72 G HA3 0.270 4.230 3.960 0.000 0.000 0.242 72 G C 0.867 175.767 174.900 0.001 0.000 1.247 72 G CA 0.105 45.223 45.100 0.029 0.000 0.840 72 G HN 0.960 nan 8.290 nan 0.000 0.578 73 G N 0.245 109.042 108.800 -0.005 0.000 2.418 73 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 73 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 73 G C 2.180 177.066 174.900 -0.025 0.000 1.158 73 G CA 1.776 46.865 45.100 -0.018 0.000 0.771 73 G HN 0.967 nan 8.290 nan 0.000 0.545 74 S N 0.249 115.935 115.700 -0.023 0.000 2.368 74 S HA 0.034 4.505 4.470 0.000 0.000 0.224 74 S C 2.250 176.832 174.600 -0.029 0.000 1.029 74 S CA 0.950 59.135 58.200 -0.026 0.000 0.988 74 S CB -0.354 62.832 63.200 -0.024 0.000 0.838 74 S HN 0.150 nan 8.310 nan 0.000 0.462 75 L N 1.773 122.983 121.223 -0.021 0.000 2.056 75 L HA 0.058 4.398 4.340 0.000 0.000 0.207 75 L C 2.803 179.648 176.870 -0.041 0.000 1.078 75 L CA 2.102 56.930 54.840 -0.019 0.000 0.749 75 L CB -1.657 40.404 42.059 0.003 0.000 0.901 75 L HN 0.480 nan 8.230 nan 0.000 0.433 76 A N -0.204 122.590 122.820 -0.044 0.000 1.969 76 A HA -0.240 4.080 4.320 0.000 0.000 0.218 76 A C 2.282 179.820 177.584 -0.076 0.000 1.169 76 A CA 1.470 53.468 52.037 -0.065 0.000 0.635 76 A CB -0.470 18.489 19.000 -0.068 0.000 0.810 76 A HN 0.408 nan 8.150 nan 0.000 0.445 77 R N 0.023 120.486 120.500 -0.062 0.000 2.081 77 R HA 0.013 4.353 4.340 0.000 0.000 0.235 77 R C 1.846 178.090 176.300 -0.093 0.000 1.131 77 R CA 1.699 57.765 56.100 -0.057 0.000 0.960 77 R CB -0.706 29.571 30.300 -0.038 0.000 0.856 77 R HN 0.551 nan 8.270 nan 0.000 0.436 78 I N -0.130 120.359 120.570 -0.135 0.000 2.252 78 I HA -0.221 3.949 4.170 0.000 0.000 0.245 78 I C 1.852 177.625 176.117 -0.573 0.000 1.102 78 I CA 1.392 62.533 61.300 -0.264 0.000 1.385 78 I CB -0.224 37.663 38.000 -0.188 0.000 1.064 78 I HN 0.335 nan 8.210 nan 0.000 0.414 79 A N 0.522 123.080 122.820 -0.437 0.000 1.902 79 A HA -0.251 4.069 4.320 0.000 0.000 0.217 79 A C 2.292 179.780 177.584 -0.159 0.000 1.181 79 A CA 1.745 53.578 52.037 -0.340 0.000 0.623 79 A CB -0.965 17.971 19.000 -0.107 0.000 0.818 79 A HN 0.533 nan 8.150 nan 0.000 0.443 80 L N -0.651 120.520 121.223 -0.087 0.000 2.042 80 L HA -0.211 4.129 4.340 0.000 0.000 0.210 80 L C 2.713 179.614 176.870 0.051 0.000 1.076 80 L CA 1.700 56.563 54.840 0.039 0.000 0.749 80 L CB -0.235 41.856 42.059 0.053 0.000 0.893 80 L HN 0.350 nan 8.230 nan 0.000 0.432 81 R N -1.499 118.987 120.500 -0.024 0.000 2.092 81 R HA -0.145 4.195 4.340 0.000 0.000 0.231 81 R C 2.126 178.491 176.300 0.107 0.000 1.119 81 R CA 1.735 57.848 56.100 0.022 0.000 0.970 81 R CB -0.632 29.668 30.300 0.000 0.000 0.864 81 R HN 0.606 nan 8.270 nan 0.000 0.440 82 H N 0.278 119.378 119.070 0.051 0.000 2.321 82 H HA -0.075 4.481 4.556 0.000 0.000 0.300 82 H C 2.219 177.580 175.328 0.054 0.000 1.087 82 H CA 0.974 57.050 56.048 0.046 0.000 1.319 82 H CB 0.039 29.828 29.762 0.046 0.000 1.379 82 H HN 0.092 nan 8.280 nan 0.000 0.501 83 L N 0.628 121.965 121.223 0.191 0.000 2.083 83 L HA -0.174 4.166 4.340 0.000 0.000 0.209 83 L C 2.617 179.557 176.870 0.117 0.000 1.083 83 L CA 1.183 56.115 54.840 0.153 0.000 0.752 83 L CB -0.370 41.795 42.059 0.177 0.000 0.899 83 L HN 0.431 nan 8.230 nan 0.000 0.433 84 E N 0.809 121.073 120.200 0.107 0.000 2.085 84 E HA -0.310 4.040 4.350 0.000 0.000 0.194 84 E C 2.202 178.837 176.600 0.059 0.000 0.994 84 E CA 1.591 58.034 56.400 0.072 0.000 0.801 84 E CB 0.082 29.821 29.700 0.065 0.000 0.743 84 E HN 0.287 nan 8.360 nan 0.000 0.453 85 K N 0.144 120.588 120.400 0.072 0.000 2.057 85 K HA -0.176 4.144 4.320 0.000 0.000 0.207 85 K C 2.079 178.707 176.600 0.047 0.000 1.049 85 K CA 1.549 57.871 56.287 0.058 0.000 0.931 85 K CB 0.109 32.649 32.500 0.067 0.000 0.714 85 K HN 0.065 nan 8.250 nan 0.000 0.440 86 E N -0.789 119.445 120.200 0.056 0.000 2.110 86 E HA -0.123 4.227 4.350 0.000 0.000 0.193 86 E C 1.453 178.074 176.600 0.036 0.000 0.988 86 E CA 1.380 57.807 56.400 0.046 0.000 0.804 86 E CB -0.078 29.655 29.700 0.055 0.000 0.745 86 E HN 0.623 nan 8.360 nan 0.000 0.458 87 G N 0.618 109.439 108.800 0.035 0.000 2.176 87 G HA2 -0.295 3.665 3.960 0.000 0.000 0.232 87 G HA3 -0.295 3.665 3.960 0.000 0.000 0.232 87 G C 0.983 175.892 174.900 0.015 0.000 0.986 87 G CA 0.366 45.477 45.100 0.019 0.000 0.643 87 G HN 0.310 nan 8.290 nan 0.000 0.522 88 I N 1.132 121.722 120.570 0.034 0.000 2.315 88 I HA 0.245 4.415 4.170 0.000 0.000 0.248 88 I C 1.162 177.288 176.117 0.014 0.000 1.117 88 I CA 1.602 62.925 61.300 0.039 0.000 1.404 88 I CB -0.063 37.980 38.000 0.073 0.000 1.071 88 I HN 0.609 nan 8.210 nan 0.000 0.419 89 I N -1.795 118.781 120.570 0.011 0.000 2.957 89 I HA 0.479 4.649 4.170 0.000 0.000 0.310 89 I C -0.578 175.482 176.117 -0.094 0.000 1.063 89 I CA -0.827 60.418 61.300 -0.091 0.000 1.033 89 I CB 1.629 39.620 38.000 -0.016 0.000 1.230 89 I HN -0.074 nan 8.210 nan 0.000 0.447 90 K N 4.537 124.830 120.400 -0.179 0.000 2.471 90 K HA 0.649 4.969 4.320 0.000 0.000 0.252 90 K C -3.009 173.534 176.600 -0.095 0.000 0.938 90 K CA -1.632 54.598 56.287 -0.095 0.000 0.796 90 K CB 2.438 34.887 32.500 -0.084 0.000 1.161 90 K HN 0.577 nan 8.250 nan 0.000 0.425 91 P HA 0.359 nan 4.420 nan 0.000 0.283 91 P C -0.547 176.767 177.300 0.024 0.000 1.278 91 P CA -0.677 62.435 63.100 0.020 0.000 0.834 91 P CB 1.801 33.533 31.700 0.055 0.000 1.150 92 I N -0.357 120.237 120.570 0.041 0.000 4.702 92 I HA 0.420 4.590 4.170 0.000 0.000 0.184 92 I C 0.049 176.186 176.117 0.035 0.000 0.991 92 I CA -0.557 60.765 61.300 0.037 0.000 1.697 92 I CB 1.608 39.634 38.000 0.043 0.000 1.272 92 I HN 0.619 nan 8.210 nan 0.000 0.408 93 S N 0.425 116.143 115.700 0.030 0.000 2.752 93 S HA 0.638 5.108 4.470 0.000 0.000 0.284 93 S C -1.008 173.607 174.600 0.026 0.000 1.189 93 S CA -0.646 57.570 58.200 0.027 0.000 0.835 93 S CB 2.242 65.458 63.200 0.027 0.000 1.192 93 S HN 0.675 nan 8.310 nan 0.000 0.506 94 K N -0.631 119.785 120.400 0.027 0.000 2.991 94 K HA 0.073 4.393 4.320 0.000 0.000 0.309 94 K C 0.145 176.761 176.600 0.027 0.000 1.122 94 K CA -0.052 56.261 56.287 0.044 0.000 0.879 94 K CB 0.057 32.579 32.500 0.037 0.000 1.418 94 K HN 1.079 nan 8.250 nan 0.000 0.369 95 H N -0.072 119.001 119.070 0.004 0.000 2.363 95 H HA 0.113 4.669 4.556 -0.000 0.000 0.301 95 H C 0.995 176.325 175.328 0.003 0.000 1.074 95 H CA 1.898 57.948 56.048 0.003 0.000 1.354 95 H CB 0.104 29.867 29.762 0.001 0.000 1.397 95 H HN 0.271 nan 8.280 nan 0.000 0.516 96 S N 0.877 115.984 115.700 -0.987 0.000 2.954 96 S HA 0.024 4.494 4.470 0.000 0.000 0.234 96 S C -0.072 174.338 174.600 -0.316 0.000 0.978 96 S CA -0.127 57.584 58.200 -0.815 0.000 1.045 96 S CB -0.656 62.287 63.200 -0.427 0.000 0.807 96 S HN 0.379 nan 8.310 nan 0.000 0.508 97 K N 1.528 121.792 120.400 -0.227 0.000 3.679 97 K HA -0.205 4.115 4.320 0.000 0.000 0.274 97 K C -0.133 176.421 176.600 -0.077 0.000 0.839 97 K CA 0.828 57.050 56.287 -0.109 0.000 0.663 97 K CB -1.145 31.310 32.500 -0.076 0.000 1.638 97 K HN 0.654 nan 8.250 nan 0.000 0.443 98 Q N -1.046 118.708 119.800 -0.075 0.000 2.306 98 Q HA 0.814 5.154 4.340 0.000 0.000 0.269 98 Q C -0.103 175.891 176.000 -0.010 0.000 1.053 98 Q CA -0.416 55.366 55.803 -0.035 0.000 0.879 98 Q CB 2.279 30.998 28.738 -0.031 0.000 1.344 98 Q HN 0.444 nan 8.270 nan 0.000 0.464 99 A N 0.084 122.910 122.820 0.010 0.000 3.092 99 A HA 0.525 4.845 4.320 0.000 0.000 0.281 99 A C -1.971 175.635 177.584 0.037 0.000 1.016 99 A CA -0.544 51.507 52.037 0.024 0.000 0.556 99 A CB 0.008 19.031 19.000 0.039 0.000 1.597 99 A HN 0.592 nan 8.150 nan 0.000 0.752 100 I N -2.365 118.240 120.570 0.058 0.000 2.892 100 I HA 0.811 4.981 4.170 0.000 0.000 0.306 100 I C -0.713 175.494 176.117 0.151 0.000 1.078 100 I CA -0.916 60.443 61.300 0.098 0.000 1.032 100 I CB 1.718 39.750 38.000 0.054 0.000 1.229 100 I HN 0.948 nan 8.210 nan 0.000 0.435 101 Y N 2.750 123.103 120.300 0.089 0.000 2.364 101 Y HA 0.815 5.365 4.550 0.000 0.000 0.340 101 Y C -0.662 175.325 175.900 0.145 0.000 0.975 101 Y CA -0.216 57.938 58.100 0.090 0.000 1.089 101 Y CB 1.678 40.176 38.460 0.063 0.000 1.192 101 Y HN 0.924 nan 8.280 nan 0.000 0.454 102 T N 3.625 117.812 114.554 -0.611 0.000 2.906 102 T HA 0.400 4.750 4.350 0.000 0.000 0.295 102 T C 0.265 174.543 174.700 -0.704 0.000 1.061 102 T CA -1.046 60.792 62.100 -0.437 0.000 1.000 102 T CB 2.369 71.098 68.868 -0.231 0.000 1.103 102 T HN 0.853 nan 8.240 nan 0.000 0.486 103 R N 0.813 121.071 120.500 -0.404 0.000 2.055 103 R HA 0.552 4.892 4.340 0.000 0.000 0.221 103 R C 0.731 176.936 176.300 -0.160 0.000 1.154 103 R CA 0.945 56.903 56.100 -0.237 0.000 0.975 103 R CB -0.248 30.021 30.300 -0.052 0.000 0.869 103 R HN 0.870 nan 8.270 nan 0.000 0.437 104 A N -0.986 121.750 122.820 -0.140 0.000 2.566 104 A HA 0.540 4.860 4.320 0.000 0.000 0.291 104 A C -1.073 176.452 177.584 -0.098 0.000 1.278 104 A CA 0.140 52.123 52.037 -0.090 0.000 0.711 104 A CB 1.516 20.485 19.000 -0.052 0.000 1.332 104 A HN 0.306 nan 8.150 nan 0.000 0.478 105 T N -3.059 111.451 114.554 -0.074 0.000 5.148 105 T HA 0.648 4.998 4.350 0.000 0.000 0.151 105 T C -0.471 174.194 174.700 -0.058 0.000 0.623 105 T CA 0.442 62.493 62.100 -0.080 0.000 0.628 105 T CB -1.489 67.330 68.868 -0.081 0.000 0.751 105 T HN 2.622 nan 8.240 nan 0.000 0.316 106 A N -0.308 122.486 122.820 -0.044 0.000 2.599 106 A HA 0.734 5.054 4.320 0.000 0.000 0.310 106 A C -0.887 176.682 177.584 -0.025 0.000 0.868 106 A CA -0.242 51.774 52.037 -0.035 0.000 0.579 106 A CB -0.138 18.842 19.000 -0.034 0.000 1.389 106 A HN 1.541 nan 8.150 nan 0.000 0.434 107 S N -0.308 115.379 115.700 -0.021 0.000 2.536 107 S HA 0.768 5.238 4.470 0.000 0.000 0.271 107 S C -0.918 173.672 174.600 -0.016 0.000 1.134 107 S CA 0.000 58.191 58.200 -0.016 0.000 0.897 107 S CB 1.506 64.698 63.200 -0.012 0.000 1.094 107 S HN 0.846 nan 8.310 nan 0.000 0.473 108 E N 0.000 120.192 120.200 -0.013 0.000 2.725 108 E HA 0.000 4.350 4.350 0.000 0.000 0.291 108 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 108 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 108 E HN 0.000 nan 8.360 nan 0.000 0.440