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 2guz_1_E DATA FIRST_RESID 98 DATA SEQUENCE GFLKGGFDPK MNSKEALQIL NLTENTLTKK KLKEVHRKIM LANHPDKGGS DATA SEQUENCE PFLATKINEA KDFLEKRGIS K 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 98 G HA3 0.000 3.961 3.960 0.002 0.000 0.000 98 G C 0.000 174.706 174.900 -0.323 0.000 0.000 98 G CA 0.000 44.926 45.100 -0.290 0.000 0.000 99 F N 0.939 120.876 119.950 -0.021 0.000 2.459 99 F HA 0.388 4.915 4.527 0.001 0.000 0.346 99 F C 1.534 177.313 175.800 -0.035 0.000 1.128 99 F CA -0.542 57.441 58.000 -0.028 0.000 1.268 99 F CB 0.717 39.700 39.000 -0.029 0.000 1.161 99 F HN 0.171 nan 8.300 nan 0.000 0.583 100 L N 3.436 124.749 121.223 0.151 0.000 2.506 100 L HA 0.025 4.366 4.340 0.002 0.000 0.281 100 L C 0.411 177.306 176.870 0.040 0.000 1.228 100 L CA -0.031 54.842 54.840 0.054 0.000 0.850 100 L CB -0.003 42.063 42.059 0.012 0.000 1.110 100 L HN 0.504 nan 8.230 nan 0.000 0.496 101 K N 1.888 122.295 120.400 0.011 0.000 2.098 101 K HA 0.573 4.894 4.320 0.002 0.000 0.261 101 K C 0.404 176.989 176.600 -0.026 0.000 0.987 101 K CA 0.293 56.581 56.287 0.002 0.000 0.916 101 K CB 1.557 34.059 32.500 0.004 0.000 1.039 101 K HN 0.841 nan 8.250 nan 0.000 0.455 102 G N 0.726 109.509 108.800 -0.028 0.000 2.725 102 G HA2 -0.188 3.773 3.960 0.002 0.000 0.220 102 G HA3 -0.188 3.773 3.960 0.002 0.000 0.220 102 G C 0.141 174.998 174.900 -0.072 0.000 1.357 102 G CA -0.424 44.654 45.100 -0.035 0.000 0.866 102 G HN 0.796 nan 8.290 nan 0.000 0.548 103 G N -1.598 107.171 108.800 -0.052 0.000 2.890 103 G HA2 0.716 4.677 3.960 0.002 0.000 0.189 103 G HA3 0.716 4.677 3.960 0.002 0.000 0.189 103 G C -0.287 174.543 174.900 -0.117 0.000 1.342 103 G CA -0.722 44.329 45.100 -0.081 0.000 1.026 103 G HN 0.700 nan 8.290 nan 0.000 0.579 104 F N 0.688 120.687 119.950 0.082 0.000 2.380 104 F HA 0.253 4.781 4.527 0.001 0.000 0.325 104 F C 0.740 176.563 175.800 0.039 0.000 1.136 104 F CA -0.384 57.652 58.000 0.059 0.000 1.171 104 F CB 0.774 39.830 39.000 0.093 0.000 1.230 104 F HN 0.147 nan 8.300 nan 0.000 0.554 105 D N 2.693 123.224 120.400 0.217 0.000 2.382 105 D HA 0.061 4.702 4.640 0.002 0.000 0.240 105 D C -1.259 175.108 176.300 0.112 0.000 1.146 105 D CA -1.001 53.066 54.000 0.112 0.000 0.897 105 D CB 0.410 41.241 40.800 0.052 0.000 1.197 105 D HN 0.221 nan 8.370 nan 0.000 0.432 106 P HA -0.096 nan 4.420 nan 0.000 0.218 106 P C 0.113 177.440 177.300 0.045 0.000 1.148 106 P CA 1.363 64.500 63.100 0.062 0.000 0.822 106 P CB 0.427 32.154 31.700 0.044 0.000 0.784 107 K N -1.469 118.946 120.400 0.025 0.000 2.498 107 K HA 0.393 4.714 4.320 0.002 0.000 0.254 107 K C -0.706 175.864 176.600 -0.051 0.000 0.933 107 K CA -1.135 55.155 56.287 0.005 0.000 0.806 107 K CB 1.291 33.804 32.500 0.021 0.000 1.301 107 K HN -0.264 nan 8.250 nan 0.000 0.432 108 M N 3.290 122.832 119.600 -0.096 0.000 2.250 108 M HA 0.063 4.544 4.480 0.002 0.000 0.337 108 M C -0.692 175.284 176.300 -0.540 0.000 1.161 108 M CA 0.907 56.043 55.300 -0.273 0.000 1.088 108 M CB -0.323 32.142 32.600 -0.225 0.000 1.639 108 M HN 0.701 nan 8.290 nan 0.000 0.447 109 N N 0.888 119.131 118.700 -0.761 0.000 2.853 109 N HA 0.501 5.242 4.740 0.002 0.000 0.258 109 N C -0.280 174.751 175.510 -0.798 0.000 1.444 109 N CA -0.680 51.896 53.050 -0.789 0.000 0.837 109 N CB 0.660 39.003 38.487 -0.241 0.000 1.489 109 N HN 0.428 nan 8.380 nan 0.000 0.529 110 S N -0.304 115.220 115.700 -0.293 0.000 2.356 110 S HA -0.098 4.373 4.470 0.002 0.000 0.223 110 S C 1.296 175.873 174.600 -0.038 0.000 1.032 110 S CA 1.048 59.258 58.200 0.017 0.000 1.005 110 S CB -0.371 62.934 63.200 0.175 0.000 0.867 110 S HN 0.486 nan 8.310 nan 0.000 0.449 111 K N 0.869 121.241 120.400 -0.047 0.000 2.025 111 K HA -0.104 4.217 4.320 0.002 0.000 0.207 111 K C 2.342 178.918 176.600 -0.039 0.000 1.049 111 K CA 1.286 57.558 56.287 -0.026 0.000 0.933 111 K CB -0.152 32.338 32.500 -0.017 0.000 0.714 111 K HN 0.430 nan 8.250 nan 0.000 0.438 112 E N 0.774 120.930 120.200 -0.074 0.000 2.106 112 E HA -0.168 4.183 4.350 0.002 0.000 0.192 112 E C 1.910 178.484 176.600 -0.043 0.000 0.984 112 E CA 0.925 57.296 56.400 -0.047 0.000 0.806 112 E CB -0.002 29.673 29.700 -0.042 0.000 0.750 112 E HN 0.290 nan 8.360 nan 0.000 0.458 113 A N 1.137 123.889 122.820 -0.112 0.000 1.877 113 A HA -0.164 4.157 4.320 0.002 0.000 0.216 113 A C 2.205 179.794 177.584 0.008 0.000 1.186 113 A CA 1.313 53.310 52.037 -0.067 0.000 0.620 113 A CB -0.742 18.202 19.000 -0.093 0.000 0.822 113 A HN 0.322 nan 8.150 nan 0.000 0.443 114 L N -0.896 120.335 121.223 0.014 0.000 2.046 114 L HA -0.253 4.088 4.340 0.002 0.000 0.208 114 L C 2.936 179.822 176.870 0.026 0.000 1.077 114 L CA 1.594 56.453 54.840 0.031 0.000 0.747 114 L CB -0.564 41.514 42.059 0.031 0.000 0.896 114 L HN 0.486 nan 8.230 nan 0.000 0.432 115 Q N -0.089 119.721 119.800 0.017 0.000 2.050 115 Q HA -0.213 4.128 4.340 0.002 0.000 0.202 115 Q C 2.376 178.395 176.000 0.031 0.000 0.980 115 Q CA 1.556 57.370 55.803 0.018 0.000 0.840 115 Q CB -0.173 28.569 28.738 0.007 0.000 0.898 115 Q HN 0.512 nan 8.270 nan 0.000 0.424 116 I N 0.584 121.181 120.570 0.046 0.000 2.194 116 I HA -0.298 3.873 4.170 0.002 0.000 0.246 116 I C 1.680 177.830 176.117 0.056 0.000 1.093 116 I CA 1.253 62.596 61.300 0.072 0.000 1.355 116 I CB -0.060 37.996 38.000 0.094 0.000 1.046 116 I HN 0.203 nan 8.210 nan 0.000 0.413 117 L N 0.136 121.390 121.223 0.051 0.000 2.653 117 L HA 0.132 4.473 4.340 0.002 0.000 0.231 117 L C 0.528 177.423 176.870 0.043 0.000 1.153 117 L CA -0.073 54.798 54.840 0.053 0.000 0.933 117 L CB -0.509 41.591 42.059 0.068 0.000 1.175 117 L HN 0.354 nan 8.230 nan 0.000 0.473 118 N N 0.835 119.557 118.700 0.036 0.000 2.735 118 N HA -0.205 4.536 4.740 0.002 0.000 0.248 118 N C -0.738 174.789 175.510 0.029 0.000 1.083 118 N CA 0.648 53.715 53.050 0.029 0.000 0.703 118 N CB -1.124 37.379 38.487 0.027 0.000 1.005 118 N HN 0.319 nan 8.380 nan 0.000 0.550 119 L N -1.072 120.170 121.223 0.031 0.000 2.304 119 L HA 0.739 5.080 4.340 0.002 0.000 0.268 119 L C 0.983 177.869 176.870 0.026 0.000 1.010 119 L CA -0.359 54.500 54.840 0.031 0.000 0.813 119 L CB 1.955 44.037 42.059 0.038 0.000 1.315 119 L HN 0.334 nan 8.230 nan 0.000 0.445 120 T N -4.495 110.074 114.554 0.025 0.000 2.865 120 T HA 0.298 4.649 4.350 0.002 0.000 0.294 120 T C 0.389 175.104 174.700 0.026 0.000 1.119 120 T CA -0.757 61.357 62.100 0.023 0.000 1.007 120 T CB 1.807 70.685 68.868 0.018 0.000 1.225 120 T HN 0.449 nan 8.240 nan 0.000 0.515 121 E N 0.618 120.832 120.200 0.025 0.000 2.204 121 E HA -0.088 4.263 4.350 0.002 0.000 0.195 121 E C 1.443 178.056 176.600 0.021 0.000 0.990 121 E CA 0.984 57.399 56.400 0.026 0.000 0.821 121 E CB -0.205 29.510 29.700 0.025 0.000 0.750 121 E HN 0.519 nan 8.360 nan 0.000 0.477 122 N N -0.035 118.675 118.700 0.018 0.000 2.354 122 N HA -0.072 4.669 4.740 0.002 0.000 0.179 122 N C 1.741 177.260 175.510 0.015 0.000 1.021 122 N CA 1.441 54.500 53.050 0.015 0.000 0.887 122 N CB -0.112 38.383 38.487 0.012 0.000 0.974 122 N HN 0.260 nan 8.380 nan 0.000 0.437 123 T N -2.272 112.293 114.554 0.018 0.000 3.060 123 T HA 0.193 4.544 4.350 0.002 0.000 0.249 123 T C 0.823 175.536 174.700 0.021 0.000 1.079 123 T CA -0.261 61.850 62.100 0.018 0.000 1.013 123 T CB 0.090 68.969 68.868 0.019 0.000 0.975 123 T HN -0.010 nan 8.240 nan 0.000 0.518 124 L N 3.694 124.931 121.223 0.024 0.000 2.462 124 L HA 0.365 4.706 4.340 0.002 0.000 0.272 124 L C 0.257 177.139 176.870 0.020 0.000 1.166 124 L CA 0.445 55.300 54.840 0.026 0.000 0.880 124 L CB 0.461 42.538 42.059 0.030 0.000 1.142 124 L HN 0.572 nan 8.230 nan 0.000 0.473 125 T N 0.137 114.703 114.554 0.019 0.000 2.816 125 T HA 0.291 4.642 4.350 0.002 0.000 0.299 125 T C 0.605 175.313 174.700 0.014 0.000 1.230 125 T CA -0.956 61.152 62.100 0.014 0.000 1.007 125 T CB 1.672 70.548 68.868 0.013 0.000 1.289 125 T HN 0.497 nan 8.240 nan 0.000 0.508 126 K N 0.172 120.577 120.400 0.009 0.000 2.097 126 K HA -0.063 4.258 4.320 0.002 0.000 0.206 126 K C 2.207 178.814 176.600 0.011 0.000 1.049 126 K CA 1.418 57.708 56.287 0.006 0.000 0.933 126 K CB -0.101 32.400 32.500 0.000 0.000 0.717 126 K HN 0.656 nan 8.250 nan 0.000 0.442 127 K N 1.367 121.775 120.400 0.013 0.000 2.062 127 K HA -0.170 4.150 4.320 0.002 0.000 0.205 127 K C 2.098 178.712 176.600 0.024 0.000 1.051 127 K CA 1.386 57.683 56.287 0.017 0.000 0.941 127 K CB 0.060 32.568 32.500 0.014 0.000 0.719 127 K HN -0.192 nan 8.250 nan 0.000 0.440 128 K N 0.957 121.371 120.400 0.024 0.000 2.097 128 K HA -0.117 4.204 4.320 0.002 0.000 0.205 128 K C 2.004 178.627 176.600 0.040 0.000 1.050 128 K CA 0.995 57.299 56.287 0.029 0.000 0.938 128 K CB -0.335 32.180 32.500 0.025 0.000 0.718 128 K HN 0.220 nan 8.250 nan 0.000 0.442 129 L N 1.174 122.420 121.223 0.039 0.000 2.056 129 L HA -0.060 4.281 4.340 0.002 0.000 0.207 129 L C 2.099 179.011 176.870 0.071 0.000 1.078 129 L CA 1.904 56.774 54.840 0.050 0.000 0.749 129 L CB -0.674 41.403 42.059 0.031 0.000 0.901 129 L HN 0.210 nan 8.230 nan 0.000 0.433 130 K N -0.525 119.907 120.400 0.054 0.000 2.057 130 K HA -0.210 4.111 4.320 0.002 0.000 0.207 130 K C 1.978 178.636 176.600 0.096 0.000 1.049 130 K CA 1.847 58.178 56.287 0.072 0.000 0.931 130 K CB -0.117 32.408 32.500 0.042 0.000 0.714 130 K HN 0.499 nan 8.250 nan 0.000 0.440 131 E N 0.040 120.279 120.200 0.065 0.000 2.031 131 E HA -0.180 4.171 4.350 0.002 0.000 0.193 131 E C 2.017 178.648 176.600 0.051 0.000 0.994 131 E CA 1.695 58.125 56.400 0.050 0.000 0.800 131 E CB -0.049 29.672 29.700 0.035 0.000 0.752 131 E HN 0.353 nan 8.360 nan 0.000 0.447 132 V N -0.565 119.385 119.914 0.060 0.000 2.453 132 V HA -0.211 3.910 4.120 0.002 0.000 0.247 132 V C 2.381 178.509 176.094 0.056 0.000 1.048 132 V CA 2.062 64.392 62.300 0.051 0.000 1.049 132 V CB -0.691 31.162 31.823 0.050 0.000 0.672 132 V HN 0.359 nan 8.190 nan 0.000 0.457 133 H N 1.458 120.537 119.070 0.015 0.000 2.357 133 H HA -0.170 4.387 4.556 0.001 0.000 0.301 133 H C 2.505 177.842 175.328 0.014 0.000 1.082 133 H CA 2.285 58.340 56.048 0.012 0.000 1.342 133 H CB -0.016 29.752 29.762 0.010 0.000 1.389 133 H HN 0.475 nan 8.280 nan 0.000 0.511 134 R N 1.040 121.509 120.500 -0.052 0.000 2.080 134 R HA -0.163 4.178 4.340 0.002 0.000 0.236 134 R C 2.650 178.894 176.300 -0.094 0.000 1.137 134 R CA 2.114 58.167 56.100 -0.078 0.000 0.943 134 R CB -0.209 30.108 30.300 0.028 0.000 0.846 134 R HN 0.273 nan 8.270 nan 0.000 0.431 135 K N 0.297 120.669 120.400 -0.047 0.000 2.026 135 K HA -0.139 4.182 4.320 0.002 0.000 0.208 135 K C 2.092 178.660 176.600 -0.053 0.000 1.048 135 K CA 1.933 58.200 56.287 -0.033 0.000 0.929 135 K CB -0.139 32.355 32.500 -0.010 0.000 0.713 135 K HN 0.264 nan 8.250 nan 0.000 0.439 136 I N 0.521 121.047 120.570 -0.074 0.000 2.252 136 I HA -0.245 3.926 4.170 0.002 0.000 0.245 136 I C 2.543 178.595 176.117 -0.108 0.000 1.102 136 I CA 0.747 62.006 61.300 -0.069 0.000 1.385 136 I CB -0.164 37.809 38.000 -0.044 0.000 1.064 136 I HN 0.287 nan 8.210 nan 0.000 0.414 137 M N 0.892 120.358 119.600 -0.223 0.000 2.108 137 M HA -0.187 4.294 4.480 0.002 0.000 0.261 137 M C 2.095 178.360 176.300 -0.058 0.000 1.066 137 M CA 1.934 57.102 55.300 -0.221 0.000 1.107 137 M CB -0.469 31.878 32.600 -0.421 0.000 1.356 137 M HN 0.109 nan 8.290 nan 0.000 0.406 138 L N -0.827 120.377 121.223 -0.033 0.000 2.093 138 L HA -0.137 4.204 4.340 0.002 0.000 0.208 138 L C 2.407 179.300 176.870 0.038 0.000 1.085 138 L CA 1.114 55.975 54.840 0.035 0.000 0.755 138 L CB -0.928 41.133 42.059 0.004 0.000 0.904 138 L HN 0.405 nan 8.230 nan 0.000 0.435 139 A N -0.277 122.547 122.820 0.008 0.000 2.014 139 A HA -0.147 4.174 4.320 0.002 0.000 0.218 139 A C 1.668 179.265 177.584 0.021 0.000 1.163 139 A CA 1.588 53.632 52.037 0.012 0.000 0.652 139 A CB -0.461 18.540 19.000 0.002 0.000 0.808 139 A HN 0.457 nan 8.150 nan 0.000 0.449 140 N N -1.416 117.290 118.700 0.010 0.000 2.235 140 N HA 0.136 4.877 4.740 0.002 0.000 0.209 140 N C -0.037 175.474 175.510 0.002 0.000 1.122 140 N CA -0.138 52.911 53.050 -0.001 0.000 0.845 140 N CB -0.054 38.414 38.487 -0.031 0.000 1.004 140 N HN 0.648 nan 8.380 nan 0.000 0.499 141 H N 0.369 119.423 119.070 -0.026 0.000 2.886 141 H HA 0.075 4.632 4.556 0.001 0.000 0.329 141 H C -1.526 173.797 175.328 -0.009 0.000 1.044 141 H CA -1.397 54.638 56.048 -0.022 0.000 1.456 141 H CB 1.177 30.925 29.762 -0.023 0.000 1.464 141 H HN 0.015 nan 8.280 nan 0.000 0.573 142 P HA -0.163 nan 4.420 nan 0.000 0.219 142 P C 0.715 178.125 177.300 0.184 0.000 1.146 142 P CA 1.143 64.300 63.100 0.094 0.000 0.808 142 P CB 0.307 32.019 31.700 0.020 0.000 0.779 143 D N -0.272 120.346 120.400 0.363 0.000 2.182 143 D HA -0.133 4.508 4.640 0.002 0.000 0.201 143 D C 1.134 177.470 176.300 0.061 0.000 0.986 143 D CA 1.171 55.250 54.000 0.132 0.000 0.847 143 D CB -0.396 40.364 40.800 -0.065 0.000 0.942 143 D HN 0.278 nan 8.370 nan 0.000 0.467 144 K N -0.393 120.056 120.400 0.082 0.000 2.520 144 K HA 0.287 4.608 4.320 0.002 0.000 0.205 144 K C 0.896 177.522 176.600 0.044 0.000 1.035 144 K CA 0.279 56.594 56.287 0.046 0.000 1.188 144 K CB 0.745 33.273 32.500 0.047 0.000 0.894 144 K HN 0.110 nan 8.250 nan 0.000 0.497 145 G N 1.001 109.831 108.800 0.049 0.000 2.176 145 G HA2 -0.258 3.703 3.960 0.002 0.000 0.253 145 G HA3 -0.258 3.703 3.960 0.002 0.000 0.253 145 G C 0.504 175.427 174.900 0.039 0.000 0.979 145 G CA -0.163 44.959 45.100 0.038 0.000 0.641 145 G HN 0.527 nan 8.290 nan 0.000 0.530 146 G N -0.025 108.804 108.800 0.048 0.000 2.664 146 G HA2 0.457 4.418 3.960 0.002 0.000 0.242 146 G HA3 0.457 4.418 3.960 0.002 0.000 0.242 146 G C 0.350 175.269 174.900 0.032 0.000 1.225 146 G CA 0.748 45.869 45.100 0.035 0.000 0.849 146 G HN 0.861 nan 8.290 nan 0.000 0.581 147 S N 2.126 117.847 115.700 0.036 0.000 2.465 147 S HA 0.260 4.731 4.470 0.002 0.000 0.279 147 S C -1.337 173.290 174.600 0.045 0.000 1.201 147 S CA -0.826 57.409 58.200 0.059 0.000 1.053 147 S CB 1.869 65.130 63.200 0.103 0.000 0.953 147 S HN 0.373 nan 8.310 nan 0.000 0.488 148 P HA -0.146 nan 4.420 nan 0.000 0.216 148 P C 1.118 178.438 177.300 0.034 0.000 1.150 148 P CA 0.934 64.048 63.100 0.022 0.000 0.843 148 P CB 0.077 31.802 31.700 0.042 0.000 0.787 149 F N -0.279 119.637 119.950 -0.056 0.000 2.146 149 F HA -0.129 4.399 4.527 0.002 0.000 0.298 149 F C 1.934 177.659 175.800 -0.125 0.000 1.096 149 F CA 1.213 59.162 58.000 -0.085 0.000 1.275 149 F CB -0.548 38.418 39.000 -0.056 0.000 1.008 149 F HN -0.258 nan 8.300 nan 0.000 0.480 150 L N 0.115 121.250 121.223 -0.146 0.000 2.046 150 L HA -0.212 4.129 4.340 0.002 0.000 0.208 150 L C 2.860 179.596 176.870 -0.224 0.000 1.077 150 L CA 1.113 55.833 54.840 -0.200 0.000 0.747 150 L CB -1.256 40.813 42.059 0.016 0.000 0.896 150 L HN 0.267 nan 8.230 nan 0.000 0.432 151 A N -0.179 122.544 122.820 -0.161 0.000 1.883 151 A HA -0.222 4.098 4.320 0.002 0.000 0.217 151 A C 2.366 179.840 177.584 -0.183 0.000 1.186 151 A CA 2.450 54.389 52.037 -0.164 0.000 0.624 151 A CB -1.005 17.888 19.000 -0.178 0.000 0.822 151 A HN 0.395 nan 8.150 nan 0.000 0.444 152 T N 0.173 114.592 114.554 -0.224 0.000 2.720 152 T HA -0.136 4.214 4.350 0.002 0.000 0.268 152 T C 1.925 176.435 174.700 -0.317 0.000 1.037 152 T CA 1.631 63.591 62.100 -0.233 0.000 1.144 152 T CB -0.163 68.571 68.868 -0.224 0.000 0.864 152 T HN 0.330 nan 8.240 nan 0.000 0.444 153 K N 0.868 120.954 120.400 -0.524 0.000 2.148 153 K HA 0.157 4.478 4.320 0.002 0.000 0.204 153 K C 2.182 178.630 176.600 -0.254 0.000 1.050 153 K CA 0.761 56.720 56.287 -0.547 0.000 0.942 153 K CB -0.637 31.275 32.500 -0.980 0.000 0.724 153 K HN 0.407 nan 8.250 nan 0.000 0.446 154 I N 1.617 122.089 120.570 -0.163 0.000 2.202 154 I HA -0.287 3.884 4.170 0.002 0.000 0.242 154 I C 1.815 177.975 176.117 0.070 0.000 1.091 154 I CA 1.026 62.312 61.300 -0.022 0.000 1.368 154 I CB -0.301 37.681 38.000 -0.030 0.000 1.058 154 I HN 0.132 nan 8.210 nan 0.000 0.410 155 N N 0.855 119.585 118.700 0.050 0.000 2.084 155 N HA -0.191 4.550 4.740 0.002 0.000 0.190 155 N C 1.712 177.211 175.510 -0.018 0.000 1.030 155 N CA 1.341 54.432 53.050 0.068 0.000 0.849 155 N CB -0.361 38.148 38.487 0.038 0.000 1.012 155 N HN 0.427 nan 8.380 nan 0.000 0.423 156 E N 0.851 121.022 120.200 -0.048 0.000 2.070 156 E HA -0.186 4.165 4.350 0.002 0.000 0.197 156 E C 1.945 178.561 176.600 0.026 0.000 1.004 156 E CA 1.319 57.701 56.400 -0.030 0.000 0.805 156 E CB -0.156 29.489 29.700 -0.092 0.000 0.744 156 E HN 0.377 nan 8.360 nan 0.000 0.451 157 A N 1.966 124.785 122.820 -0.001 0.000 1.883 157 A HA -0.238 4.083 4.320 0.002 0.000 0.217 157 A C 2.134 179.772 177.584 0.091 0.000 1.186 157 A CA 1.752 53.809 52.037 0.034 0.000 0.624 157 A CB -0.415 18.598 19.000 0.021 0.000 0.822 157 A HN 0.061 nan 8.150 nan 0.000 0.444 158 K N -0.445 119.975 120.400 0.034 0.000 2.062 158 K HA -0.155 4.166 4.320 0.002 0.000 0.205 158 K C 1.074 177.650 176.600 -0.040 0.000 1.051 158 K CA 1.671 57.938 56.287 -0.032 0.000 0.941 158 K CB -0.411 31.956 32.500 -0.222 0.000 0.719 158 K HN 0.333 nan 8.250 nan 0.000 0.440 159 D N 0.496 120.871 120.400 -0.041 0.000 2.144 159 D HA -0.140 4.501 4.640 0.002 0.000 0.199 159 D C 1.716 178.022 176.300 0.010 0.000 0.984 159 D CA 0.770 54.749 54.000 -0.035 0.000 0.834 159 D CB -0.391 40.391 40.800 -0.030 0.000 0.955 159 D HN 0.206 nan 8.370 nan 0.000 0.465 160 F N 1.303 121.220 119.950 -0.054 0.000 2.069 160 F HA -0.184 4.344 4.527 0.001 0.000 0.298 160 F C 2.152 177.933 175.800 -0.030 0.000 1.113 160 F CA 1.334 59.312 58.000 -0.036 0.000 1.214 160 F CB -0.239 38.745 39.000 -0.027 0.000 0.978 160 F HN -0.121 nan 8.300 nan 0.000 0.474 161 L N -0.148 121.186 121.223 0.184 0.000 2.141 161 L HA -0.172 4.169 4.340 0.002 0.000 0.209 161 L C 2.374 179.221 176.870 -0.038 0.000 1.094 161 L CA 1.369 56.267 54.840 0.096 0.000 0.763 161 L CB -0.683 41.456 42.059 0.133 0.000 0.908 161 L HN 0.206 nan 8.230 nan 0.000 0.437 162 E N 0.195 120.363 120.200 -0.054 0.000 2.047 162 E HA -0.265 4.086 4.350 0.002 0.000 0.191 162 E C 2.151 178.688 176.600 -0.104 0.000 0.987 162 E CA 1.146 57.504 56.400 -0.070 0.000 0.799 162 E CB 0.045 29.702 29.700 -0.071 0.000 0.752 162 E HN 0.299 nan 8.360 nan 0.000 0.449 163 K N 1.198 121.508 120.400 -0.151 0.000 2.147 163 K HA -0.166 4.155 4.320 0.002 0.000 0.205 163 K C 2.163 178.630 176.600 -0.221 0.000 1.049 163 K CA 1.051 57.230 56.287 -0.179 0.000 0.936 163 K CB -0.004 32.373 32.500 -0.205 0.000 0.722 163 K HN -0.106 nan 8.250 nan 0.000 0.446 164 R N 0.228 120.545 120.500 -0.305 0.000 2.193 164 R HA -0.046 4.295 4.340 0.002 0.000 0.229 164 R C -0.136 176.088 176.300 -0.126 0.000 1.110 164 R CA 0.935 56.881 56.100 -0.258 0.000 0.988 164 R CB -0.269 29.860 30.300 -0.284 0.000 0.871 164 R HN 0.400 nan 8.270 nan 0.000 0.458 165 G N 0.248 108.989 108.800 -0.099 0.000 2.777 165 G HA2 -0.167 3.794 3.960 0.002 0.000 0.686 165 G HA3 -0.167 3.794 3.960 0.002 0.000 0.686 165 G C -0.802 174.077 174.900 -0.036 0.000 1.177 165 G CA -0.385 44.680 45.100 -0.059 0.000 0.775 165 G HN 0.219 nan 8.290 nan 0.000 0.613 166 I N 1.293 121.848 120.570 -0.025 0.000 2.533 166 I HA 0.493 4.664 4.170 0.002 0.000 0.290 166 I C 1.070 177.182 176.117 -0.009 0.000 1.056 166 I CA -0.423 60.871 61.300 -0.011 0.000 1.057 166 I CB 1.914 39.910 38.000 -0.005 0.000 1.240 166 I HN 0.615 nan 8.210 nan 0.000 0.423 167 S N 4.792 120.490 115.700 -0.005 0.000 2.341 167 S HA 0.063 4.534 4.470 0.002 0.000 0.216 167 S C 0.847 175.446 174.600 -0.002 0.000 1.034 167 S CA 0.843 59.040 58.200 -0.004 0.000 0.964 167 S CB 0.181 63.380 63.200 -0.002 0.000 0.882 167 S HN 0.689 nan 8.310 nan 0.000 0.469 168 K N 0.000 120.401 120.400 0.001 0.000 0.000 168 K HA 0.000 4.321 4.320 0.002 0.000 0.000 168 K CA 0.000 56.289 56.287 0.003 0.000 0.000 168 K CB 0.000 32.503 32.500 0.005 0.000 0.000 168 K HN 0.000 nan 8.250 nan 0.000 0.000