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 2egk_1_C DATA FIRST_RESID 98 DATA SEQUENCE RKVLTLEKGD NQTFGFEIQT YGLHXXXXXX VEXVTFVARV HESSPAQLAG DATA SEQUENCE LTPGDTIASV NGLNVEGIRH REIVDIIKAS GNVLRLETLY XXXESQL 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 98 R HA 0.000 nan 4.340 nan 0.000 0.208 98 R C 0.000 176.274 176.300 -0.043 0.000 0.893 98 R CA 0.000 56.077 56.100 -0.038 0.000 0.921 98 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 99 K N 0.156 120.528 120.400 -0.046 0.000 2.457 99 K HA 0.076 4.396 4.320 0.000 0.000 0.269 99 K C 0.307 176.871 176.600 -0.061 0.000 0.969 99 K CA 0.354 56.610 56.287 -0.052 0.000 0.921 99 K CB 0.651 33.116 32.500 -0.058 0.000 0.940 99 K HN 0.011 nan 8.250 nan 0.000 0.517 100 V N 2.981 122.858 119.914 -0.063 0.000 2.850 100 V HA 0.098 4.218 4.120 0.000 0.000 0.284 100 V C -0.393 175.656 176.094 -0.075 0.000 0.940 100 V CA -0.643 61.616 62.300 -0.068 0.000 1.131 100 V CB -0.258 31.533 31.823 -0.054 0.000 1.024 100 V HN 0.528 nan 8.190 nan 0.000 0.513 101 L N -0.284 120.882 121.223 -0.095 0.000 2.453 101 L HA 0.820 5.160 4.340 0.000 0.000 0.261 101 L C 0.089 176.885 176.870 -0.124 0.000 1.179 101 L CA 0.076 54.853 54.840 -0.104 0.000 0.813 101 L CB 0.614 42.600 42.059 -0.122 0.000 1.110 101 L HN 0.276 nan 8.230 nan 0.000 0.466 102 T N 2.254 116.741 114.554 -0.112 0.000 2.848 102 T HA 0.647 4.997 4.350 0.000 0.000 0.285 102 T C -0.450 174.176 174.700 -0.124 0.000 0.995 102 T CA -0.507 61.522 62.100 -0.119 0.000 0.970 102 T CB 1.842 70.666 68.868 -0.074 0.000 0.976 102 T HN 0.245 nan 8.240 nan 0.000 0.441 103 L N 2.833 123.944 121.223 -0.187 0.000 2.334 103 L HA 0.571 4.911 4.340 0.000 0.000 0.275 103 L C 0.318 177.192 176.870 0.008 0.000 1.036 103 L CA -0.257 54.497 54.840 -0.142 0.000 0.807 103 L CB 1.187 43.035 42.059 -0.351 0.000 1.231 103 L HN 0.659 nan 8.230 nan 0.000 0.438 104 E N 2.434 122.710 120.200 0.127 0.000 2.272 104 E HA 0.658 5.008 4.350 0.000 0.000 0.269 104 E C -1.180 175.547 176.600 0.212 0.000 0.877 104 E CA -0.909 55.596 56.400 0.176 0.000 0.755 104 E CB 2.718 32.470 29.700 0.087 0.000 1.192 104 E HN 0.549 nan 8.360 nan 0.000 0.422 105 K N -0.232 120.285 120.400 0.195 0.000 2.428 105 K HA 0.772 5.093 4.320 0.000 0.000 0.279 105 K C -0.432 176.187 176.600 0.032 0.000 1.041 105 K CA -1.174 55.167 56.287 0.091 0.000 0.887 105 K CB 1.297 33.799 32.500 0.004 0.000 1.535 105 K HN 0.442 nan 8.250 nan 0.000 0.417 106 G N -0.249 108.544 108.800 -0.011 0.000 2.735 106 G HA2 0.394 4.354 3.960 0.000 0.000 0.301 106 G HA3 0.394 4.354 3.960 0.000 0.000 0.301 106 G C -1.166 173.706 174.900 -0.046 0.000 1.279 106 G CA -0.805 44.286 45.100 -0.016 0.000 1.019 106 G HN 0.596 nan 8.290 nan 0.000 0.497 107 D N 0.091 120.471 120.400 -0.033 0.000 2.400 107 D HA 0.078 4.718 4.640 0.000 0.000 0.238 107 D C -0.036 176.236 176.300 -0.048 0.000 1.157 107 D CA 0.406 54.381 54.000 -0.042 0.000 0.889 107 D CB 0.375 41.160 40.800 -0.025 0.000 1.199 107 D HN 0.325 nan 8.370 nan 0.000 0.436 108 N N 0.916 119.583 118.700 -0.056 0.000 2.681 108 N HA -0.229 4.511 4.740 0.000 0.000 0.259 108 N C -0.977 174.499 175.510 -0.057 0.000 1.066 108 N CA 0.958 53.978 53.050 -0.051 0.000 0.717 108 N CB -0.967 37.499 38.487 -0.034 0.000 0.885 108 N HN 0.622 nan 8.380 nan 0.000 0.547 109 Q N -3.648 116.101 119.800 -0.085 0.000 2.791 109 Q HA 0.518 4.858 4.340 0.000 0.000 0.280 109 Q C -0.967 174.941 176.000 -0.154 0.000 0.928 109 Q CA -0.976 54.776 55.803 -0.084 0.000 0.819 109 Q CB 0.647 29.350 28.738 -0.059 0.000 1.552 109 Q HN 0.165 nan 8.270 nan 0.000 0.410 110 T N -1.779 112.708 114.554 -0.112 0.000 2.936 110 T HA 0.552 4.902 4.350 0.000 0.000 0.282 110 T C 0.216 174.859 174.700 -0.095 0.000 1.003 110 T CA -0.642 61.362 62.100 -0.160 0.000 1.005 110 T CB 0.394 69.246 68.868 -0.027 0.000 1.097 110 T HN 0.464 nan 8.240 nan 0.000 0.532 111 F N 0.843 120.895 119.950 0.169 0.000 2.546 111 F HA 0.268 4.795 4.527 0.000 0.000 0.298 111 F C 2.252 178.224 175.800 0.286 0.000 1.120 111 F CA 0.694 58.836 58.000 0.237 0.000 1.456 111 F CB -0.901 38.322 39.000 0.371 0.000 1.088 111 F HN 1.048 nan 8.300 nan 0.000 0.572 112 G N 0.140 109.191 108.800 0.418 0.000 2.142 112 G HA2 -0.261 3.699 3.960 0.000 0.000 0.225 112 G HA3 -0.261 3.699 3.960 0.000 0.000 0.225 112 G C -0.027 175.055 174.900 0.303 0.000 1.015 112 G CA 0.139 45.467 45.100 0.380 0.000 0.716 112 G HN 0.403 nan 8.290 nan 0.000 0.508 113 F N -1.336 118.623 119.950 0.015 0.000 2.706 113 F HA 0.954 5.481 4.527 0.000 0.000 0.328 113 F C -0.309 175.455 175.800 -0.060 0.000 1.123 113 F CA -2.447 55.493 58.000 -0.099 0.000 0.978 113 F CB 0.954 39.937 39.000 -0.027 0.000 1.404 113 F HN 0.078 nan 8.300 nan 0.000 0.497 114 E N 0.877 120.997 120.200 -0.133 0.000 2.369 114 E HA 0.697 5.047 4.350 0.000 0.000 0.270 114 E C -1.303 175.277 176.600 -0.033 0.000 0.909 114 E CA -1.043 55.250 56.400 -0.178 0.000 0.775 114 E CB 3.354 33.010 29.700 -0.073 0.000 1.270 114 E HN 0.747 nan 8.360 nan 0.000 0.445 115 I N -1.515 119.040 120.570 -0.025 0.000 2.892 115 I HA 0.677 4.847 4.170 0.000 0.000 0.306 115 I C -1.195 174.995 176.117 0.122 0.000 1.078 115 I CA -0.981 60.375 61.300 0.093 0.000 1.032 115 I CB 2.109 40.153 38.000 0.073 0.000 1.229 115 I HN 0.271 nan 8.210 nan 0.000 0.435 116 Q N 2.227 122.122 119.800 0.159 0.000 2.323 116 Q HA 0.601 4.941 4.340 0.000 0.000 0.271 116 Q C -1.508 174.537 176.000 0.074 0.000 1.048 116 Q CA -0.310 55.521 55.803 0.047 0.000 0.792 116 Q CB 2.500 31.249 28.738 0.020 0.000 1.280 116 Q HN 0.870 nan 8.270 nan 0.000 0.441 117 T N 2.962 117.468 114.554 -0.080 0.000 2.885 117 T HA 0.667 5.017 4.350 0.000 0.000 0.285 117 T C -1.225 173.317 174.700 -0.263 0.000 1.019 117 T CA -0.323 61.790 62.100 0.021 0.000 1.010 117 T CB 0.579 69.541 68.868 0.156 0.000 1.022 117 T HN 0.385 nan 8.240 nan 0.000 0.466 118 Y N -0.176 120.202 120.300 0.131 0.000 2.462 118 Y HA 0.590 5.140 4.550 0.000 0.000 0.346 118 Y C 0.581 176.513 175.900 0.052 0.000 0.976 118 Y CA -1.125 57.021 58.100 0.077 0.000 1.044 118 Y CB 2.037 40.540 38.460 0.072 0.000 1.230 118 Y HN 0.847 nan 8.280 nan 0.000 0.455 119 G N 4.154 113.057 108.800 0.171 0.000 2.428 119 G HA2 0.602 4.562 3.960 0.000 0.000 0.320 119 G HA3 0.602 4.562 3.960 0.000 0.000 0.320 119 G C -0.964 173.970 174.900 0.057 0.000 1.098 119 G CA -0.407 44.736 45.100 0.072 0.000 0.984 119 G HN 0.494 nan 8.290 nan 0.000 0.444 120 L N 1.588 122.779 121.223 -0.053 0.000 2.313 120 L HA 0.689 5.029 4.340 0.000 0.000 0.268 120 L C -0.067 176.598 176.870 -0.342 0.000 1.010 120 L CA -1.121 53.682 54.840 -0.062 0.000 0.814 120 L CB 2.193 44.260 42.059 0.013 0.000 1.304 120 L HN 0.535 nan 8.230 nan 0.000 0.441 132 T N 7.376 122.034 114.554 0.173 0.000 2.824 132 T HA 0.798 5.148 4.350 0.000 0.000 0.280 132 T C -0.882 173.870 174.700 0.087 0.000 0.995 132 T CA -0.142 62.095 62.100 0.227 0.000 1.009 132 T CB 1.158 70.094 68.868 0.114 0.000 0.955 132 T HN 0.405 nan 8.240 nan 0.000 0.452 133 F N 0.720 120.773 119.950 0.172 0.000 2.598 133 F HA 0.613 5.140 4.527 0.000 0.000 0.327 133 F C 0.047 175.933 175.800 0.142 0.000 1.057 133 F CA -1.343 56.745 58.000 0.146 0.000 0.957 133 F CB 1.262 40.367 39.000 0.176 0.000 1.278 133 F HN 0.198 nan 8.300 nan 0.000 0.484 134 V N 1.988 122.084 119.914 0.304 0.000 2.546 134 V HA 0.612 4.732 4.120 0.000 0.000 0.284 134 V C 0.393 176.627 176.094 0.235 0.000 1.050 134 V CA 0.034 62.491 62.300 0.262 0.000 0.981 134 V CB 0.805 32.740 31.823 0.186 0.000 0.990 134 V HN 0.979 nan 8.190 nan 0.000 0.474 135 A N 5.786 128.719 122.820 0.188 0.000 3.110 135 A HA 0.486 4.806 4.320 0.000 0.000 0.206 135 A C 0.849 178.481 177.584 0.081 0.000 2.150 135 A CA -0.303 51.809 52.037 0.124 0.000 1.708 135 A CB 0.041 19.096 19.000 0.092 0.000 1.207 135 A HN 0.670 nan 8.150 nan 0.000 0.367 136 R N -0.651 119.868 120.500 0.031 0.000 2.641 136 R HA 0.465 4.805 4.340 0.000 0.000 0.269 136 R C -1.496 174.755 176.300 -0.080 0.000 1.074 136 R CA -0.012 56.072 56.100 -0.026 0.000 1.133 136 R CB 0.826 31.096 30.300 -0.050 0.000 1.029 136 R HN 0.261 nan 8.270 nan 0.000 0.488 137 V N 4.279 124.142 119.914 -0.085 0.000 2.516 137 V HA 0.092 4.212 4.120 0.000 0.000 0.271 137 V C -0.465 175.614 176.094 -0.024 0.000 0.992 137 V CA -0.895 61.374 62.300 -0.052 0.000 0.857 137 V CB 0.753 32.593 31.823 0.028 0.000 1.047 137 V HN 0.731 nan 8.190 nan 0.000 0.455 138 H N 2.481 121.619 119.070 0.112 0.000 3.092 138 H HA 0.088 4.644 4.556 0.000 0.000 0.332 138 H C 0.639 176.007 175.328 0.067 0.000 1.029 138 H CA 0.447 56.543 56.048 0.080 0.000 1.376 138 H CB 0.802 30.610 29.762 0.077 0.000 1.329 138 H HN 0.517 nan 8.280 nan 0.000 0.598 139 E N 1.041 121.352 120.200 0.186 0.000 2.418 139 E HA -0.036 4.314 4.350 0.000 0.000 0.261 139 E C 0.378 177.036 176.600 0.097 0.000 1.070 139 E CA -0.098 56.367 56.400 0.109 0.000 0.931 139 E CB 0.379 30.126 29.700 0.078 0.000 0.954 139 E HN 0.595 nan 8.360 nan 0.000 0.439 140 S N 0.258 116.000 115.700 0.070 0.000 3.447 140 S HA -0.170 4.300 4.470 0.000 0.000 0.371 140 S C -0.069 174.574 174.600 0.073 0.000 0.951 140 S CA 1.009 59.244 58.200 0.058 0.000 1.269 140 S CB -1.476 61.750 63.200 0.044 0.000 0.919 140 S HN 0.603 nan 8.310 nan 0.000 0.516 141 S N -1.493 114.260 115.700 0.088 0.000 2.588 141 S HA 0.776 5.246 4.470 0.000 0.000 0.275 141 S C -2.318 172.346 174.600 0.106 0.000 1.130 141 S CA -1.824 56.442 58.200 0.111 0.000 0.855 141 S CB 2.114 65.414 63.200 0.166 0.000 1.116 141 S HN -0.044 nan 8.310 nan 0.000 0.472 142 P HA -0.234 nan 4.420 nan 0.000 0.219 142 P C 1.665 179.016 177.300 0.085 0.000 1.161 142 P CA 2.931 66.114 63.100 0.137 0.000 0.909 142 P CB -0.222 31.631 31.700 0.255 0.000 0.793 143 A N -1.024 121.854 122.820 0.097 0.000 1.978 143 A HA -0.296 4.024 4.320 0.000 0.000 0.220 143 A C 2.376 179.945 177.584 -0.025 0.000 1.170 143 A CA 2.099 54.120 52.037 -0.026 0.000 0.636 143 A CB -1.323 17.671 19.000 -0.010 0.000 0.810 143 A HN 0.253 nan 8.150 nan 0.000 0.448 144 Q N -0.319 119.498 119.800 0.027 0.000 2.033 144 Q HA 0.006 4.346 4.340 0.000 0.000 0.196 144 Q C 1.805 177.809 176.000 0.008 0.000 0.970 144 Q CA 1.224 57.039 55.803 0.020 0.000 0.828 144 Q CB -0.257 28.508 28.738 0.045 0.000 0.895 144 Q HN 0.639 nan 8.270 nan 0.000 0.440 145 L N 0.211 121.446 121.223 0.020 0.000 2.450 145 L HA -0.071 4.269 4.340 0.000 0.000 0.224 145 L C 1.960 178.827 176.870 -0.004 0.000 1.149 145 L CA 0.697 55.545 54.840 0.013 0.000 0.816 145 L CB -0.418 41.656 42.059 0.025 0.000 0.932 145 L HN 0.277 nan 8.230 nan 0.000 0.449 146 A N -0.531 122.277 122.820 -0.021 0.000 2.252 146 A HA 0.414 4.734 4.320 0.000 0.000 0.213 146 A C 1.715 179.263 177.584 -0.060 0.000 1.188 146 A CA 0.603 52.611 52.037 -0.048 0.000 0.863 146 A CB 0.111 19.062 19.000 -0.081 0.000 0.893 146 A HN 0.437 nan 8.150 nan 0.000 0.495 147 G N -0.862 107.909 108.800 -0.048 0.000 2.137 147 G HA2 -0.155 3.805 3.960 0.000 0.000 0.237 147 G HA3 -0.155 3.805 3.960 0.000 0.000 0.237 147 G C 0.011 174.871 174.900 -0.066 0.000 1.002 147 G CA 0.226 45.298 45.100 -0.046 0.000 0.702 147 G HN 0.878 nan 8.290 nan 0.000 0.515 148 L N 2.007 123.171 121.223 -0.099 0.000 2.456 148 L HA 0.666 5.006 4.340 0.000 0.000 0.272 148 L C 0.621 177.448 176.870 -0.071 0.000 1.189 148 L CA 0.677 55.437 54.840 -0.133 0.000 0.846 148 L CB 0.791 42.699 42.059 -0.253 0.000 1.111 148 L HN 0.290 nan 8.230 nan 0.000 0.475 149 T N 4.270 118.793 114.554 -0.050 0.000 2.824 149 T HA 0.527 4.877 4.350 0.000 0.000 0.282 149 T C -2.636 172.080 174.700 0.028 0.000 0.993 149 T CA -1.550 60.546 62.100 -0.007 0.000 0.967 149 T CB 1.411 70.277 68.868 -0.003 0.000 0.960 149 T HN 0.403 nan 8.240 nan 0.000 0.441 150 P HA 0.289 nan 4.420 nan 0.000 0.266 150 P C 1.161 178.526 177.300 0.107 0.000 1.195 150 P CA 0.960 64.109 63.100 0.082 0.000 0.768 150 P CB 0.266 32.005 31.700 0.065 0.000 0.838 151 G N 1.339 110.241 108.800 0.170 0.000 2.176 151 G HA2 -0.193 3.767 3.960 0.000 0.000 0.253 151 G HA3 -0.193 3.767 3.960 0.000 0.000 0.253 151 G C 0.056 175.163 174.900 0.344 0.000 0.979 151 G CA -0.239 45.005 45.100 0.240 0.000 0.641 151 G HN 0.493 nan 8.290 nan 0.000 0.530 152 D N 0.676 121.195 120.400 0.197 0.000 2.344 152 D HA 0.520 5.160 4.640 0.000 0.000 0.244 152 D C 0.404 176.658 176.300 -0.075 0.000 1.134 152 D CA 0.520 54.564 54.000 0.073 0.000 0.930 152 D CB 0.954 41.758 40.800 0.006 0.000 1.175 152 D HN 0.023 nan 8.370 nan 0.000 0.437 153 T N 1.667 116.064 114.554 -0.262 0.000 2.743 153 T HA 0.366 4.716 4.350 0.000 0.000 0.292 153 T C 0.584 175.127 174.700 -0.262 0.000 0.972 153 T CA -0.466 61.326 62.100 -0.512 0.000 0.967 153 T CB 0.183 68.681 68.868 -0.617 0.000 0.926 153 T HN 0.134 nan 8.240 nan 0.000 0.459 154 I N 3.303 123.751 120.570 -0.204 0.000 2.436 154 I HA 0.185 4.355 4.170 0.000 0.000 0.289 154 I C 1.300 177.348 176.117 -0.116 0.000 1.083 154 I CA -0.223 61.010 61.300 -0.113 0.000 1.372 154 I CB 0.929 38.903 38.000 -0.042 0.000 1.408 154 I HN 0.750 nan 8.210 nan 0.000 0.516 155 A N 4.985 127.744 122.820 -0.100 0.000 1.997 155 A HA 0.169 4.489 4.320 0.000 0.000 0.212 155 A C 0.815 178.363 177.584 -0.061 0.000 1.178 155 A CA 0.729 52.716 52.037 -0.084 0.000 0.698 155 A CB 0.129 19.081 19.000 -0.079 0.000 0.842 155 A HN 0.691 nan 8.150 nan 0.000 0.458 156 S N -1.853 113.812 115.700 -0.059 0.000 2.550 156 S HA 0.635 5.105 4.470 0.000 0.000 0.270 156 S C -1.294 173.275 174.600 -0.050 0.000 1.145 156 S CA -0.595 57.576 58.200 -0.047 0.000 0.852 156 S CB 1.673 64.847 63.200 -0.044 0.000 1.119 156 S HN 0.472 nan 8.310 nan 0.000 0.465 157 V N 2.231 122.120 119.914 -0.041 0.000 2.577 157 V HA 0.538 4.658 4.120 0.000 0.000 0.303 157 V C -0.584 175.487 176.094 -0.038 0.000 1.042 157 V CA -0.942 61.332 62.300 -0.043 0.000 0.872 157 V CB 1.156 32.965 31.823 -0.024 0.000 0.998 157 V HN 1.044 nan 8.190 nan 0.000 0.423 158 N N 3.494 122.165 118.700 -0.049 0.000 2.705 158 N HA -0.198 4.543 4.740 0.000 0.000 0.255 158 N C 1.215 176.708 175.510 -0.029 0.000 1.008 158 N CA 1.478 54.505 53.050 -0.037 0.000 0.742 158 N CB -0.966 37.508 38.487 -0.022 0.000 0.906 158 N HN 1.651 nan 8.380 nan 0.000 0.541 159 G N -1.395 107.384 108.800 -0.035 0.000 2.233 159 G HA2 -0.308 3.652 3.960 0.000 0.000 0.270 159 G HA3 -0.308 3.652 3.960 0.000 0.000 0.270 159 G C -0.021 174.864 174.900 -0.024 0.000 1.011 159 G CA 0.876 45.958 45.100 -0.029 0.000 0.762 159 G HN 0.528 nan 8.290 nan 0.000 0.511 160 L N -0.206 121.002 121.223 -0.024 0.000 2.341 160 L HA 0.403 4.743 4.340 0.000 0.000 0.278 160 L C 0.483 177.339 176.870 -0.023 0.000 1.005 160 L CA -1.025 53.804 54.840 -0.019 0.000 0.818 160 L CB 1.727 43.777 42.059 -0.015 0.000 1.259 160 L HN 0.147 nan 8.230 nan 0.000 0.418 161 N N 2.124 120.811 118.700 -0.021 0.000 2.438 161 N HA 0.036 4.776 4.740 0.000 0.000 0.267 161 N C 0.610 176.107 175.510 -0.021 0.000 1.222 161 N CA -0.081 52.954 53.050 -0.024 0.000 0.930 161 N CB 1.496 39.970 38.487 -0.021 0.000 1.083 161 N HN 0.606 nan 8.380 nan 0.000 0.476 162 V N 1.079 120.978 119.914 -0.026 0.000 3.621 162 V HA 0.119 4.239 4.120 0.000 0.000 0.285 162 V C 1.686 177.768 176.094 -0.020 0.000 1.346 162 V CA 0.019 62.306 62.300 -0.021 0.000 1.104 162 V CB -0.299 31.511 31.823 -0.023 0.000 0.913 162 V HN 0.487 nan 8.190 nan 0.000 0.432 163 E N 3.027 123.211 120.200 -0.027 0.000 2.059 163 E HA -0.224 4.126 4.350 0.000 0.000 0.237 163 E C 1.984 178.578 176.600 -0.010 0.000 1.023 163 E CA 2.769 59.152 56.400 -0.028 0.000 0.918 163 E CB -1.005 28.678 29.700 -0.028 0.000 0.824 163 E HN 0.608 nan 8.360 nan 0.000 0.534 164 G N 0.069 108.866 108.800 -0.005 0.000 3.061 164 G HA2 0.062 4.022 3.960 0.000 0.000 0.208 164 G HA3 0.062 4.022 3.960 0.000 0.000 0.208 164 G C 0.205 175.112 174.900 0.010 0.000 1.175 164 G CA -0.211 44.891 45.100 0.004 0.000 0.812 164 G HN 0.086 nan 8.290 nan 0.000 0.523 165 I N 0.852 121.427 120.570 0.009 0.000 2.638 165 I HA 0.213 4.383 4.170 0.000 0.000 0.286 165 I C 0.912 177.046 176.117 0.028 0.000 1.088 165 I CA -0.714 60.593 61.300 0.013 0.000 1.397 165 I CB 0.882 38.884 38.000 0.003 0.000 1.414 165 I HN 0.307 nan 8.210 nan 0.000 0.566 166 R N 4.303 124.823 120.500 0.034 0.000 2.500 166 R HA 0.200 4.540 4.340 0.000 0.000 0.275 166 R C 1.414 177.759 176.300 0.076 0.000 1.051 166 R CA -0.379 55.757 56.100 0.061 0.000 1.088 166 R CB 0.655 30.989 30.300 0.056 0.000 1.063 166 R HN 0.596 nan 8.270 nan 0.000 0.511 167 H N 1.873 120.945 119.070 0.004 0.000 2.306 167 H HA -0.300 4.256 4.556 0.000 0.000 0.289 167 H C 1.624 176.951 175.328 -0.002 0.000 1.081 167 H CA 2.941 58.987 56.048 -0.002 0.000 1.163 167 H CB 0.095 29.846 29.762 -0.017 0.000 1.357 167 H HN 0.680 nan 8.280 nan 0.000 0.524 168 R N 0.727 121.325 120.500 0.164 0.000 2.261 168 R HA -0.282 4.058 4.340 0.000 0.000 0.252 168 R C 2.474 178.772 176.300 -0.003 0.000 1.116 168 R CA 2.651 58.803 56.100 0.086 0.000 0.942 168 R CB -0.844 29.501 30.300 0.075 0.000 0.932 168 R HN 0.520 nan 8.270 nan 0.000 0.441 169 E N -0.380 119.817 120.200 -0.006 0.000 2.107 169 E HA -0.052 4.298 4.350 0.000 0.000 0.191 169 E C 2.012 178.587 176.600 -0.041 0.000 0.982 169 E CA 1.570 57.960 56.400 -0.016 0.000 0.809 169 E CB -0.244 29.454 29.700 -0.003 0.000 0.756 169 E HN 0.564 nan 8.360 nan 0.000 0.459 170 I N 0.562 121.089 120.570 -0.073 0.000 2.361 170 I HA -0.226 3.944 4.170 0.000 0.000 0.251 170 I C 2.384 178.443 176.117 -0.098 0.000 1.133 170 I CA 1.253 62.504 61.300 -0.082 0.000 1.413 170 I CB -0.315 37.626 38.000 -0.098 0.000 1.073 170 I HN 0.228 nan 8.210 nan 0.000 0.424 171 V N -1.076 118.741 119.914 -0.161 0.000 2.379 171 V HA -0.205 3.915 4.120 0.000 0.000 0.245 171 V C 1.944 178.010 176.094 -0.045 0.000 1.044 171 V CA 1.820 64.043 62.300 -0.127 0.000 1.036 171 V CB -0.574 31.150 31.823 -0.165 0.000 0.664 171 V HN 0.223 nan 8.190 nan 0.000 0.453 172 D N 1.016 121.395 120.400 -0.035 0.000 2.103 172 D HA -0.166 4.474 4.640 0.000 0.000 0.190 172 D C 2.223 178.527 176.300 0.007 0.000 0.997 172 D CA 2.205 56.201 54.000 -0.007 0.000 0.833 172 D CB -0.361 40.437 40.800 -0.004 0.000 0.961 172 D HN 0.423 nan 8.370 nan 0.000 0.447 173 I N 0.773 121.345 120.570 0.003 0.000 2.151 173 I HA -0.244 3.926 4.170 0.000 0.000 0.243 173 I C 2.510 178.652 176.117 0.042 0.000 1.080 173 I CA 1.052 62.362 61.300 0.016 0.000 1.339 173 I CB -0.943 37.060 38.000 0.004 0.000 1.039 173 I HN 0.111 nan 8.210 nan 0.000 0.409 174 I N 0.347 120.947 120.570 0.050 0.000 2.233 174 I HA -0.247 3.923 4.170 0.000 0.000 0.243 174 I C 2.215 178.430 176.117 0.164 0.000 1.093 174 I CA 1.142 62.513 61.300 0.118 0.000 1.380 174 I CB -0.417 37.657 38.000 0.124 0.000 1.067 174 I HN 0.138 nan 8.210 nan 0.000 0.413 175 K N 0.816 121.268 120.400 0.087 0.000 2.574 175 K HA 0.009 4.329 4.320 0.000 0.000 0.193 175 K C 1.290 177.926 176.600 0.059 0.000 1.035 175 K CA 0.810 57.137 56.287 0.066 0.000 0.982 175 K CB 0.066 32.578 32.500 0.019 0.000 0.795 175 K HN 0.315 nan 8.250 nan 0.000 0.491 176 A N -0.082 122.779 122.820 0.069 0.000 2.508 176 A HA 0.079 4.399 4.320 0.000 0.000 0.257 176 A C 1.307 178.935 177.584 0.074 0.000 1.226 176 A CA -0.138 51.931 52.037 0.054 0.000 0.947 176 A CB 0.433 19.453 19.000 0.034 0.000 1.079 176 A HN 0.077 nan 8.150 nan 0.000 0.531 177 S N 0.127 115.900 115.700 0.122 0.000 2.701 177 S HA 0.390 4.861 4.470 0.000 0.000 0.220 177 S C 1.290 175.992 174.600 0.169 0.000 0.954 177 S CA 1.143 59.425 58.200 0.138 0.000 0.936 177 S CB -0.852 62.442 63.200 0.157 0.000 0.777 177 S HN 1.803 nan 8.310 nan 0.000 0.518 178 G N 2.031 110.910 108.800 0.133 0.000 2.569 178 G HA2 -0.282 3.678 3.960 0.000 0.000 0.259 178 G HA3 -0.282 3.678 3.960 0.000 0.000 0.259 178 G C 0.130 175.123 174.900 0.156 0.000 1.263 178 G CA 0.140 45.304 45.100 0.106 0.000 0.928 178 G HN 0.482 nan 8.290 nan 0.000 0.572 179 N N 0.447 119.224 118.700 0.129 0.000 2.268 179 N HA 0.245 4.985 4.740 0.000 0.000 0.204 179 N C 0.393 176.092 175.510 0.314 0.000 1.124 179 N CA 1.128 54.263 53.050 0.142 0.000 0.838 179 N CB 0.716 39.233 38.487 0.049 0.000 0.994 179 N HN 0.926 nan 8.380 nan 0.000 0.489 180 V N -0.831 119.264 119.914 0.302 0.000 2.823 180 V HA 0.747 4.867 4.120 0.000 0.000 0.312 180 V C -0.592 175.565 176.094 0.105 0.000 1.072 180 V CA -1.183 61.229 62.300 0.187 0.000 0.937 180 V CB 2.346 34.220 31.823 0.085 0.000 1.013 180 V HN -0.100 nan 8.190 nan 0.000 0.430 181 L N 2.414 123.562 121.223 -0.125 0.000 2.505 181 L HA 0.764 5.104 4.340 0.000 0.000 0.259 181 L C -0.874 175.848 176.870 -0.246 0.000 0.952 181 L CA -0.562 54.113 54.840 -0.275 0.000 0.840 181 L CB 2.230 43.825 42.059 -0.773 0.000 1.358 181 L HN 0.955 nan 8.230 nan 0.000 0.409 182 R N 4.482 124.879 120.500 -0.172 0.000 2.409 182 R HA 0.821 5.161 4.340 0.000 0.000 0.313 182 R C -1.933 174.283 176.300 -0.139 0.000 0.953 182 R CA -0.477 55.538 56.100 -0.142 0.000 0.849 182 R CB 0.977 31.224 30.300 -0.088 0.000 1.171 182 R HN 0.781 nan 8.270 nan 0.000 0.458 183 L N 2.746 123.873 121.223 -0.161 0.000 2.341 183 L HA 0.565 4.905 4.340 0.000 0.000 0.267 183 L C -0.428 176.370 176.870 -0.120 0.000 1.009 183 L CA -0.878 53.874 54.840 -0.146 0.000 0.819 183 L CB 2.428 44.365 42.059 -0.203 0.000 1.323 183 L HN 0.602 nan 8.230 nan 0.000 0.425 184 E N 0.843 120.983 120.200 -0.099 0.000 2.244 184 E HA 0.340 4.690 4.350 0.000 0.000 0.260 184 E C -0.837 175.710 176.600 -0.088 0.000 0.884 184 E CA -0.390 55.959 56.400 -0.086 0.000 0.777 184 E CB 2.371 32.030 29.700 -0.069 0.000 1.197 184 E HN 0.711 nan 8.360 nan 0.000 0.416 185 T N 0.524 115.025 114.554 -0.088 0.000 2.898 185 T HA 0.729 5.079 4.350 0.000 0.000 0.283 185 T C 0.125 174.776 174.700 -0.081 0.000 1.059 185 T CA -0.593 61.453 62.100 -0.091 0.000 0.958 185 T CB 0.671 69.488 68.868 -0.086 0.000 1.594 185 T HN 0.295 nan 8.240 nan 0.000 0.598 186 L N -1.560 119.614 121.223 -0.081 0.000 2.491 186 L HA 0.664 5.004 4.340 0.000 0.000 0.254 186 L C -0.017 176.828 176.870 -0.042 0.000 1.048 186 L CA -1.526 53.275 54.840 -0.065 0.000 0.855 186 L CB 1.092 43.101 42.059 -0.083 0.000 1.466 186 L HN 0.984 nan 8.230 nan 0.000 0.409 192 S N 2.787 118.471 115.700 -0.027 0.000 2.535 192 S HA 0.423 4.893 4.470 0.000 0.000 0.272 192 S C -0.634 173.954 174.600 -0.021 0.000 1.149 192 S CA -1.010 57.179 58.200 -0.018 0.000 0.888 192 S CB 1.924 65.116 63.200 -0.012 0.000 1.110 192 S HN 0.419 nan 8.310 nan 0.000 0.463 193 Q N 0.987 120.779 119.800 -0.014 0.000 2.327 193 Q HA 0.701 5.042 4.340 0.000 0.000 0.254 193 Q C -1.368 174.625 176.000 -0.011 0.000 0.952 193 Q CA 0.065 55.860 55.803 -0.012 0.000 0.884 193 Q CB 0.465 29.199 28.738 -0.006 0.000 1.224 193 Q HN 0.682 nan 8.270 nan 0.000 0.422 194 L N 0.000 121.216 121.223 -0.011 0.000 2.949 194 L HA 0.000 4.340 4.340 0.000 0.000 0.249 194 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 194 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 194 L HN 0.000 nan 8.230 nan 0.000 0.502