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_G 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 3.960 3.960 0.001 0.000 0.000 98 G C 0.000 174.705 174.900 -0.325 0.000 0.000 98 G CA 0.000 44.906 45.100 -0.323 0.000 0.000 99 F N 2.049 121.988 119.950 -0.019 0.000 2.389 99 F HA 0.552 5.079 4.527 0.000 0.000 0.337 99 F C 1.199 176.979 175.800 -0.033 0.000 1.112 99 F CA -0.648 57.336 58.000 -0.026 0.000 1.192 99 F CB 0.875 39.860 39.000 -0.025 0.000 1.185 99 F HN 0.113 nan 8.300 nan 0.000 0.552 100 L N 3.080 124.393 121.223 0.149 0.000 2.492 100 L HA 0.072 4.413 4.340 0.001 0.000 0.280 100 L C 0.330 177.225 176.870 0.042 0.000 1.240 100 L CA -0.060 54.811 54.840 0.052 0.000 0.831 100 L CB 0.079 42.142 42.059 0.006 0.000 1.100 100 L HN 0.510 nan 8.230 nan 0.000 0.505 101 K N 1.294 121.699 120.400 0.008 0.000 2.123 101 K HA 0.626 4.946 4.320 0.001 0.000 0.259 101 K C 0.177 176.758 176.600 -0.031 0.000 0.960 101 K CA 0.098 56.384 56.287 -0.002 0.000 0.872 101 K CB 1.754 34.256 32.500 0.002 0.000 1.079 101 K HN 0.834 nan 8.250 nan 0.000 0.440 102 G N 0.715 109.495 108.800 -0.033 0.000 2.757 102 G HA2 -0.148 3.813 3.960 0.001 0.000 0.638 102 G HA3 -0.148 3.813 3.960 0.001 0.000 0.638 102 G C 0.062 174.913 174.900 -0.082 0.000 1.344 102 G CA -0.523 44.552 45.100 -0.042 0.000 0.855 102 G HN 0.784 nan 8.290 nan 0.000 0.537 103 G N -1.343 107.421 108.800 -0.061 0.000 2.849 103 G HA2 0.714 4.674 3.960 0.001 0.000 0.174 103 G HA3 0.714 4.674 3.960 0.001 0.000 0.174 103 G C -0.203 174.597 174.900 -0.167 0.000 1.370 103 G CA -0.758 44.289 45.100 -0.088 0.000 1.040 103 G HN 0.716 nan 8.290 nan 0.000 0.582 104 F N 0.732 120.732 119.950 0.083 0.000 2.382 104 F HA 0.241 4.768 4.527 0.001 0.000 0.331 104 F C 0.772 176.593 175.800 0.034 0.000 1.121 104 F CA -0.422 57.611 58.000 0.056 0.000 1.183 104 F CB 0.695 39.747 39.000 0.085 0.000 1.207 104 F HN 0.155 nan 8.300 nan 0.000 0.555 105 D N 3.575 124.082 120.400 0.179 0.000 2.419 105 D HA -0.003 4.638 4.640 0.001 0.000 0.236 105 D C -1.124 175.237 176.300 0.102 0.000 1.165 105 D CA -0.826 53.228 54.000 0.090 0.000 0.882 105 D CB 0.330 41.148 40.800 0.031 0.000 1.201 105 D HN 0.246 nan 8.370 nan 0.000 0.443 106 P HA -0.124 nan 4.420 nan 0.000 0.216 106 P C 0.253 177.578 177.300 0.042 0.000 1.150 106 P CA 1.282 64.416 63.100 0.058 0.000 0.837 106 P CB 0.613 32.336 31.700 0.038 0.000 0.786 107 K N -0.567 119.842 120.400 0.016 0.000 2.397 107 K HA 0.368 4.689 4.320 0.001 0.000 0.253 107 K C -0.290 176.268 176.600 -0.069 0.000 0.932 107 K CA -1.200 55.083 56.287 -0.007 0.000 0.795 107 K CB 1.440 33.942 32.500 0.003 0.000 1.159 107 K HN -0.191 nan 8.250 nan 0.000 0.424 108 M N 3.544 123.078 119.600 -0.110 0.000 2.250 108 M HA 0.010 4.490 4.480 0.001 0.000 0.337 108 M C -0.630 175.302 176.300 -0.613 0.000 1.161 108 M CA 0.880 56.012 55.300 -0.280 0.000 1.088 108 M CB -0.107 32.354 32.600 -0.232 0.000 1.639 108 M HN 0.692 nan 8.290 nan 0.000 0.447 109 N N 0.796 118.993 118.700 -0.838 0.000 2.610 109 N HA 0.495 5.236 4.740 0.001 0.000 0.264 109 N C -0.401 174.613 175.510 -0.828 0.000 1.348 109 N CA -0.510 51.990 53.050 -0.917 0.000 0.819 109 N CB 0.726 39.025 38.487 -0.313 0.000 1.521 109 N HN 0.476 nan 8.380 nan 0.000 0.497 110 S N -0.053 115.433 115.700 -0.356 0.000 2.356 110 S HA -0.177 4.293 4.470 0.001 0.000 0.223 110 S C 1.430 176.023 174.600 -0.012 0.000 1.032 110 S CA 1.030 59.252 58.200 0.036 0.000 1.005 110 S CB -0.409 62.921 63.200 0.217 0.000 0.867 110 S HN 0.620 nan 8.310 nan 0.000 0.449 111 K N 1.094 121.475 120.400 -0.032 0.000 2.032 111 K HA -0.165 4.155 4.320 0.001 0.000 0.209 111 K C 2.382 178.965 176.600 -0.029 0.000 1.048 111 K CA 1.553 57.829 56.287 -0.017 0.000 0.927 111 K CB -0.160 32.330 32.500 -0.017 0.000 0.712 111 K HN 0.468 nan 8.250 nan 0.000 0.441 112 E N -0.121 120.040 120.200 -0.064 0.000 2.051 112 E HA -0.192 4.158 4.350 0.001 0.000 0.192 112 E C 1.814 178.402 176.600 -0.020 0.000 0.991 112 E CA 1.077 57.453 56.400 -0.040 0.000 0.799 112 E CB -0.129 29.542 29.700 -0.049 0.000 0.748 112 E HN 0.374 nan 8.360 nan 0.000 0.449 113 A N 0.960 123.742 122.820 -0.063 0.000 1.917 113 A HA -0.199 4.121 4.320 0.001 0.000 0.219 113 A C 2.192 179.799 177.584 0.039 0.000 1.182 113 A CA 1.519 53.554 52.037 -0.005 0.000 0.633 113 A CB -0.729 18.282 19.000 0.018 0.000 0.819 113 A HN 0.329 nan 8.150 nan 0.000 0.448 114 L N -1.212 120.033 121.223 0.037 0.000 2.156 114 L HA -0.184 4.156 4.340 0.001 0.000 0.208 114 L C 2.845 179.736 176.870 0.035 0.000 1.095 114 L CA 1.235 56.101 54.840 0.043 0.000 0.770 114 L CB -0.483 41.601 42.059 0.041 0.000 0.914 114 L HN 0.459 nan 8.230 nan 0.000 0.439 115 Q N 0.044 119.859 119.800 0.025 0.000 2.046 115 Q HA -0.173 4.167 4.340 0.001 0.000 0.200 115 Q C 2.397 178.418 176.000 0.035 0.000 0.975 115 Q CA 1.422 57.239 55.803 0.022 0.000 0.836 115 Q CB -0.103 28.640 28.738 0.008 0.000 0.896 115 Q HN 0.498 nan 8.270 nan 0.000 0.428 116 I N 0.710 121.310 120.570 0.051 0.000 2.151 116 I HA -0.311 3.859 4.170 0.001 0.000 0.243 116 I C 1.743 177.897 176.117 0.063 0.000 1.080 116 I CA 1.345 62.692 61.300 0.078 0.000 1.339 116 I CB -0.127 37.934 38.000 0.103 0.000 1.039 116 I HN 0.212 nan 8.210 nan 0.000 0.409 117 L N 0.044 121.302 121.223 0.059 0.000 2.611 117 L HA 0.101 4.441 4.340 0.001 0.000 0.229 117 L C 0.779 177.677 176.870 0.047 0.000 1.137 117 L CA 0.120 54.996 54.840 0.059 0.000 0.901 117 L CB -0.639 41.465 42.059 0.076 0.000 1.098 117 L HN 0.430 nan 8.230 nan 0.000 0.456 118 N N 1.015 119.739 118.700 0.040 0.000 2.754 118 N HA -0.183 4.557 4.740 0.001 0.000 0.248 118 N C -0.624 174.904 175.510 0.031 0.000 1.093 118 N CA 0.005 53.074 53.050 0.032 0.000 0.699 118 N CB -0.572 37.932 38.487 0.030 0.000 1.016 118 N HN 0.305 nan 8.380 nan 0.000 0.552 119 L N -0.059 121.184 121.223 0.033 0.000 2.301 119 L HA 0.628 4.968 4.340 0.001 0.000 0.264 119 L C 0.895 177.782 176.870 0.029 0.000 1.016 119 L CA -0.607 54.252 54.840 0.032 0.000 0.821 119 L CB 2.003 44.086 42.059 0.039 0.000 1.346 119 L HN 0.206 nan 8.230 nan 0.000 0.429 120 T N -4.253 110.317 114.554 0.026 0.000 2.883 120 T HA 0.313 4.663 4.350 0.001 0.000 0.284 120 T C 0.615 175.331 174.700 0.027 0.000 1.041 120 T CA -0.707 61.407 62.100 0.025 0.000 1.007 120 T CB 1.668 70.547 68.868 0.019 0.000 1.220 120 T HN 0.501 nan 8.240 nan 0.000 0.552 121 E N 0.602 120.819 120.200 0.027 0.000 2.110 121 E HA -0.133 4.218 4.350 0.001 0.000 0.193 121 E C 1.793 178.406 176.600 0.022 0.000 0.988 121 E CA 1.328 57.745 56.400 0.028 0.000 0.804 121 E CB -0.410 29.307 29.700 0.028 0.000 0.745 121 E HN 0.620 nan 8.360 nan 0.000 0.458 122 N N -0.149 118.562 118.700 0.018 0.000 2.244 122 N HA -0.101 4.639 4.740 0.001 0.000 0.183 122 N C 1.807 177.326 175.510 0.015 0.000 1.016 122 N CA 1.850 54.909 53.050 0.015 0.000 0.866 122 N CB -0.065 38.429 38.487 0.012 0.000 0.980 122 N HN 0.238 nan 8.380 nan 0.000 0.430 123 T N -1.690 112.874 114.554 0.017 0.000 3.014 123 T HA 0.058 4.409 4.350 0.001 0.000 0.263 123 T C 0.927 175.639 174.700 0.020 0.000 1.078 123 T CA -0.167 61.943 62.100 0.018 0.000 1.135 123 T CB -0.287 68.593 68.868 0.019 0.000 0.895 123 T HN 0.090 nan 8.240 nan 0.000 0.480 124 L N 2.644 123.881 121.223 0.023 0.000 2.700 124 L HA 0.125 4.465 4.340 0.001 0.000 0.276 124 L C -0.520 176.362 176.870 0.019 0.000 1.200 124 L CA 0.782 55.638 54.840 0.026 0.000 0.951 124 L CB -0.021 42.056 42.059 0.030 0.000 1.226 124 L HN 0.317 nan 8.230 nan 0.000 0.489 125 T N 4.262 118.827 114.554 0.018 0.000 2.883 125 T HA 0.241 4.591 4.350 0.001 0.000 0.296 125 T C 0.761 175.468 174.700 0.011 0.000 1.117 125 T CA -0.738 61.370 62.100 0.013 0.000 1.006 125 T CB 2.360 71.235 68.868 0.013 0.000 1.191 125 T HN 0.543 nan 8.240 nan 0.000 0.508 126 K N 0.796 121.199 120.400 0.006 0.000 2.002 126 K HA -0.099 4.222 4.320 0.001 0.000 0.209 126 K C 2.160 178.765 176.600 0.009 0.000 1.048 126 K CA 1.329 57.617 56.287 0.003 0.000 0.930 126 K CB -0.039 32.460 32.500 -0.002 0.000 0.714 126 K HN 0.403 nan 8.250 nan 0.000 0.438 127 K N 1.423 121.830 120.400 0.011 0.000 2.032 127 K HA -0.243 4.077 4.320 0.001 0.000 0.209 127 K C 2.182 178.795 176.600 0.022 0.000 1.048 127 K CA 1.716 58.012 56.287 0.015 0.000 0.927 127 K CB -0.013 32.495 32.500 0.013 0.000 0.712 127 K HN -0.165 nan 8.250 nan 0.000 0.441 128 K N 0.971 121.385 120.400 0.022 0.000 2.057 128 K HA -0.141 4.179 4.320 0.001 0.000 0.207 128 K C 2.003 178.627 176.600 0.039 0.000 1.049 128 K CA 1.143 57.447 56.287 0.028 0.000 0.931 128 K CB -0.478 32.037 32.500 0.025 0.000 0.714 128 K HN 0.195 nan 8.250 nan 0.000 0.440 129 L N 1.163 122.408 121.223 0.037 0.000 2.017 129 L HA -0.119 4.222 4.340 0.001 0.000 0.208 129 L C 2.099 179.010 176.870 0.069 0.000 1.073 129 L CA 1.935 56.803 54.840 0.047 0.000 0.745 129 L CB -0.658 41.417 42.059 0.027 0.000 0.894 129 L HN 0.182 nan 8.230 nan 0.000 0.432 130 K N -0.485 119.946 120.400 0.051 0.000 2.009 130 K HA -0.285 4.035 4.320 0.001 0.000 0.210 130 K C 2.183 178.839 176.600 0.094 0.000 1.049 130 K CA 2.048 58.376 56.287 0.069 0.000 0.929 130 K CB -0.271 32.254 32.500 0.042 0.000 0.714 130 K HN 0.598 nan 8.250 nan 0.000 0.440 131 E N 0.349 120.587 120.200 0.063 0.000 2.031 131 E HA -0.182 4.168 4.350 0.001 0.000 0.193 131 E C 1.906 178.539 176.600 0.054 0.000 0.994 131 E CA 1.888 58.319 56.400 0.051 0.000 0.800 131 E CB -0.031 29.690 29.700 0.035 0.000 0.752 131 E HN 0.282 nan 8.360 nan 0.000 0.447 132 V N -0.815 119.138 119.914 0.064 0.000 2.548 132 V HA -0.176 3.944 4.120 0.001 0.000 0.249 132 V C 2.589 178.721 176.094 0.063 0.000 1.055 132 V CA 2.079 64.412 62.300 0.054 0.000 1.065 132 V CB -0.828 31.027 31.823 0.054 0.000 0.681 132 V HN 0.398 nan 8.190 nan 0.000 0.462 133 H N 1.544 120.624 119.070 0.015 0.000 2.326 133 H HA -0.172 4.385 4.556 0.001 0.000 0.301 133 H C 2.511 177.848 175.328 0.015 0.000 1.081 133 H CA 2.322 58.378 56.048 0.013 0.000 1.334 133 H CB 0.016 29.785 29.762 0.011 0.000 1.385 133 H HN 0.473 nan 8.280 nan 0.000 0.504 134 R N 1.002 121.474 120.500 -0.046 0.000 2.080 134 R HA -0.166 4.175 4.340 0.001 0.000 0.236 134 R C 2.623 178.859 176.300 -0.106 0.000 1.137 134 R CA 2.077 58.124 56.100 -0.089 0.000 0.943 134 R CB -0.198 30.116 30.300 0.024 0.000 0.846 134 R HN 0.243 nan 8.270 nan 0.000 0.431 135 K N 0.320 120.688 120.400 -0.052 0.000 2.009 135 K HA -0.147 4.173 4.320 0.001 0.000 0.210 135 K C 2.052 178.620 176.600 -0.053 0.000 1.049 135 K CA 2.081 58.347 56.287 -0.035 0.000 0.929 135 K CB -0.168 32.326 32.500 -0.010 0.000 0.714 135 K HN 0.259 nan 8.250 nan 0.000 0.440 136 I N 0.293 120.820 120.570 -0.072 0.000 2.252 136 I HA -0.242 3.928 4.170 0.001 0.000 0.245 136 I C 2.497 178.550 176.117 -0.107 0.000 1.102 136 I CA 0.830 62.089 61.300 -0.069 0.000 1.385 136 I CB -0.176 37.800 38.000 -0.040 0.000 1.064 136 I HN 0.294 nan 8.210 nan 0.000 0.414 137 M N 0.784 120.250 119.600 -0.223 0.000 2.117 137 M HA -0.177 4.303 4.480 0.001 0.000 0.262 137 M C 2.092 178.357 176.300 -0.058 0.000 1.065 137 M CA 1.903 57.072 55.300 -0.218 0.000 1.114 137 M CB -0.466 31.875 32.600 -0.431 0.000 1.361 137 M HN 0.112 nan 8.290 nan 0.000 0.408 138 L N -0.790 120.412 121.223 -0.035 0.000 2.083 138 L HA -0.156 4.184 4.340 0.001 0.000 0.209 138 L C 2.436 179.329 176.870 0.038 0.000 1.083 138 L CA 1.154 56.013 54.840 0.032 0.000 0.752 138 L CB -0.964 41.095 42.059 -0.001 0.000 0.899 138 L HN 0.403 nan 8.230 nan 0.000 0.433 139 A N -0.136 122.689 122.820 0.008 0.000 1.969 139 A HA -0.190 4.131 4.320 0.001 0.000 0.218 139 A C 1.721 179.319 177.584 0.023 0.000 1.169 139 A CA 1.933 53.977 52.037 0.012 0.000 0.635 139 A CB -0.522 18.479 19.000 0.001 0.000 0.810 139 A HN 0.498 nan 8.150 nan 0.000 0.445 140 N N -1.199 117.510 118.700 0.015 0.000 2.214 140 N HA 0.057 4.797 4.740 0.001 0.000 0.214 140 N C 0.061 175.577 175.510 0.010 0.000 1.132 140 N CA -0.169 52.884 53.050 0.005 0.000 0.856 140 N CB 0.114 38.586 38.487 -0.026 0.000 1.020 140 N HN 0.461 nan 8.380 nan 0.000 0.509 141 H N 1.322 120.375 119.070 -0.029 0.000 2.964 141 H HA 0.025 4.581 4.556 0.000 0.000 0.328 141 H C -1.603 173.718 175.328 -0.010 0.000 1.030 141 H CA -1.007 55.027 56.048 -0.024 0.000 1.445 141 H CB 1.295 31.042 29.762 -0.025 0.000 1.449 141 H HN 0.087 nan 8.280 nan 0.000 0.581 142 P HA -0.127 nan 4.420 nan 0.000 0.218 142 P C 0.899 178.309 177.300 0.183 0.000 1.148 142 P CA 1.057 64.201 63.100 0.073 0.000 0.822 142 P CB 0.402 32.096 31.700 -0.011 0.000 0.784 143 D N -0.315 120.328 120.400 0.405 0.000 2.263 143 D HA -0.118 4.522 4.640 0.001 0.000 0.208 143 D C 0.897 177.244 176.300 0.079 0.000 0.971 143 D CA 1.144 55.245 54.000 0.168 0.000 0.867 143 D CB -0.357 40.441 40.800 -0.002 0.000 0.929 143 D HN 0.292 nan 8.370 nan 0.000 0.492 144 K N -0.530 119.932 120.400 0.104 0.000 2.675 144 K HA 0.353 4.674 4.320 0.001 0.000 0.213 144 K C 0.922 177.551 176.600 0.047 0.000 1.074 144 K CA 0.159 56.476 56.287 0.049 0.000 1.172 144 K CB 0.902 33.427 32.500 0.043 0.000 0.927 144 K HN 0.055 nan 8.250 nan 0.000 0.471 145 G N 0.697 109.527 108.800 0.050 0.000 2.234 145 G HA2 -0.291 3.670 3.960 0.001 0.000 0.260 145 G HA3 -0.291 3.670 3.960 0.001 0.000 0.260 145 G C 0.605 175.528 174.900 0.038 0.000 0.987 145 G CA -0.130 44.993 45.100 0.038 0.000 0.625 145 G HN 0.562 nan 8.290 nan 0.000 0.532 146 G N 0.036 108.863 108.800 0.046 0.000 2.732 146 G HA2 0.425 4.385 3.960 0.001 0.000 0.244 146 G HA3 0.425 4.385 3.960 0.001 0.000 0.244 146 G C 0.312 175.228 174.900 0.026 0.000 1.226 146 G CA 0.841 45.959 45.100 0.031 0.000 0.860 146 G HN 0.910 nan 8.290 nan 0.000 0.583 147 S N 1.929 117.645 115.700 0.027 0.000 2.452 147 S HA 0.305 4.776 4.470 0.001 0.000 0.284 147 S C -1.257 173.360 174.600 0.029 0.000 1.171 147 S CA -0.907 57.321 58.200 0.047 0.000 1.064 147 S CB 1.918 65.170 63.200 0.087 0.000 0.967 147 S HN 0.383 nan 8.310 nan 0.000 0.484 148 P HA -0.173 nan 4.420 nan 0.000 0.216 148 P C 1.168 178.486 177.300 0.029 0.000 1.154 148 P CA 1.055 64.162 63.100 0.011 0.000 0.865 148 P CB 0.043 31.764 31.700 0.033 0.000 0.789 149 F N -0.284 119.625 119.950 -0.067 0.000 2.186 149 F HA -0.136 4.391 4.527 0.000 0.000 0.299 149 F C 1.955 177.667 175.800 -0.148 0.000 1.090 149 F CA 1.165 59.104 58.000 -0.101 0.000 1.307 149 F CB -0.516 38.439 39.000 -0.075 0.000 1.019 149 F HN -0.241 nan 8.300 nan 0.000 0.489 150 L N -0.037 121.092 121.223 -0.157 0.000 2.056 150 L HA -0.186 4.155 4.340 0.001 0.000 0.207 150 L C 2.864 179.587 176.870 -0.245 0.000 1.078 150 L CA 1.065 55.764 54.840 -0.234 0.000 0.749 150 L CB -1.219 40.829 42.059 -0.019 0.000 0.901 150 L HN 0.249 nan 8.230 nan 0.000 0.433 151 A N -0.233 122.483 122.820 -0.173 0.000 1.908 151 A HA -0.217 4.104 4.320 0.001 0.000 0.218 151 A C 2.358 179.834 177.584 -0.180 0.000 1.181 151 A CA 2.407 54.345 52.037 -0.166 0.000 0.627 151 A CB -0.938 17.952 19.000 -0.182 0.000 0.818 151 A HN 0.385 nan 8.150 nan 0.000 0.445 152 T N 0.161 114.578 114.554 -0.228 0.000 2.684 152 T HA -0.134 4.217 4.350 0.001 0.000 0.267 152 T C 1.970 176.483 174.700 -0.313 0.000 1.036 152 T CA 1.628 63.587 62.100 -0.235 0.000 1.148 152 T CB -0.163 68.568 68.868 -0.228 0.000 0.863 152 T HN 0.345 nan 8.240 nan 0.000 0.436 153 K N 1.010 121.089 120.400 -0.535 0.000 2.057 153 K HA 0.115 4.435 4.320 0.001 0.000 0.206 153 K C 2.218 178.671 176.600 -0.246 0.000 1.050 153 K CA 0.906 56.866 56.287 -0.546 0.000 0.935 153 K CB -0.817 31.061 32.500 -1.036 0.000 0.715 153 K HN 0.398 nan 8.250 nan 0.000 0.439 154 I N 1.789 122.261 120.570 -0.163 0.000 2.163 154 I HA -0.318 3.852 4.170 0.001 0.000 0.243 154 I C 1.818 177.983 176.117 0.080 0.000 1.085 154 I CA 1.193 62.484 61.300 -0.015 0.000 1.347 154 I CB -0.318 37.666 38.000 -0.026 0.000 1.044 154 I HN 0.160 nan 8.210 nan 0.000 0.408 155 N N 0.518 119.248 118.700 0.051 0.000 2.188 155 N HA -0.155 4.585 4.740 0.001 0.000 0.184 155 N C 1.728 177.227 175.510 -0.018 0.000 1.018 155 N CA 1.079 54.168 53.050 0.064 0.000 0.858 155 N CB -0.197 38.311 38.487 0.035 0.000 0.989 155 N HN 0.437 nan 8.380 nan 0.000 0.426 156 E N 0.736 120.910 120.200 -0.045 0.000 2.077 156 E HA -0.113 4.238 4.350 0.001 0.000 0.193 156 E C 1.906 178.524 176.600 0.030 0.000 0.989 156 E CA 1.109 57.493 56.400 -0.027 0.000 0.800 156 E CB -0.061 29.587 29.700 -0.088 0.000 0.746 156 E HN 0.339 nan 8.360 nan 0.000 0.452 157 A N 1.824 124.652 122.820 0.014 0.000 1.877 157 A HA -0.226 4.094 4.320 0.001 0.000 0.216 157 A C 2.107 179.747 177.584 0.093 0.000 1.186 157 A CA 1.513 53.584 52.037 0.057 0.000 0.620 157 A CB -0.369 18.660 19.000 0.049 0.000 0.822 157 A HN 0.007 nan 8.150 nan 0.000 0.443 158 K N -0.308 120.109 120.400 0.029 0.000 2.057 158 K HA -0.166 4.155 4.320 0.001 0.000 0.206 158 K C 1.130 177.699 176.600 -0.052 0.000 1.050 158 K CA 1.749 58.005 56.287 -0.052 0.000 0.935 158 K CB -0.408 31.908 32.500 -0.306 0.000 0.715 158 K HN 0.352 nan 8.250 nan 0.000 0.439 159 D N 0.060 120.433 120.400 -0.044 0.000 2.178 159 D HA -0.121 4.519 4.640 0.001 0.000 0.202 159 D C 1.659 177.959 176.300 -0.000 0.000 0.974 159 D CA 0.609 54.585 54.000 -0.039 0.000 0.841 159 D CB -0.259 40.522 40.800 -0.032 0.000 0.953 159 D HN 0.180 nan 8.370 nan 0.000 0.478 160 F N 1.134 121.055 119.950 -0.050 0.000 2.113 160 F HA -0.094 4.434 4.527 0.001 0.000 0.297 160 F C 2.098 177.882 175.800 -0.026 0.000 1.103 160 F CA 1.141 59.123 58.000 -0.031 0.000 1.248 160 F CB -0.156 38.832 39.000 -0.021 0.000 0.999 160 F HN -0.127 nan 8.300 nan 0.000 0.475 161 L N -0.248 121.051 121.223 0.125 0.000 2.109 161 L HA -0.159 4.181 4.340 0.001 0.000 0.207 161 L C 2.408 179.245 176.870 -0.054 0.000 1.086 161 L CA 1.317 56.188 54.840 0.051 0.000 0.760 161 L CB -0.816 41.307 42.059 0.107 0.000 0.910 161 L HN 0.164 nan 8.230 nan 0.000 0.437 162 E N 0.580 120.744 120.200 -0.060 0.000 2.033 162 E HA -0.271 4.080 4.350 0.001 0.000 0.199 162 E C 2.202 178.737 176.600 -0.109 0.000 1.011 162 E CA 1.536 57.890 56.400 -0.077 0.000 0.815 162 E CB -0.008 29.645 29.700 -0.080 0.000 0.755 162 E HN 0.378 nan 8.360 nan 0.000 0.451 163 K N 0.228 120.536 120.400 -0.153 0.000 2.152 163 K HA -0.173 4.148 4.320 0.001 0.000 0.206 163 K C 2.240 178.710 176.600 -0.216 0.000 1.048 163 K CA 0.843 57.021 56.287 -0.182 0.000 0.933 163 K CB -0.139 32.235 32.500 -0.210 0.000 0.721 163 K HN 0.003 nan 8.250 nan 0.000 0.447 164 R N 0.444 120.773 120.500 -0.286 0.000 2.148 164 R HA -0.058 4.283 4.340 0.001 0.000 0.223 164 R C 0.043 176.262 176.300 -0.136 0.000 1.088 164 R CA 0.945 56.886 56.100 -0.264 0.000 0.985 164 R CB 0.121 30.239 30.300 -0.305 0.000 0.880 164 R HN 0.291 nan 8.270 nan 0.000 0.451 165 G N 0.263 109.000 108.800 -0.106 0.000 2.788 165 G HA2 -0.120 3.840 3.960 0.001 0.000 0.686 165 G HA3 -0.120 3.840 3.960 0.001 0.000 0.686 165 G C -0.868 174.007 174.900 -0.043 0.000 1.147 165 G CA -0.560 44.501 45.100 -0.065 0.000 0.755 165 G HN 0.177 nan 8.290 nan 0.000 0.634 166 I N 1.368 121.920 120.570 -0.030 0.000 2.478 166 I HA 0.401 4.572 4.170 0.001 0.000 0.287 166 I C 0.624 176.734 176.117 -0.012 0.000 1.042 166 I CA -0.910 60.381 61.300 -0.015 0.000 1.067 166 I CB 2.291 40.284 38.000 -0.011 0.000 1.233 166 I HN 0.711 nan 8.210 nan 0.000 0.431 167 S N 6.235 121.930 115.700 -0.008 0.000 2.416 167 S HA 0.666 5.136 4.470 0.001 0.000 0.302 167 S C -0.359 174.240 174.600 -0.002 0.000 1.120 167 S CA -0.434 57.762 58.200 -0.006 0.000 1.067 167 S CB 0.246 63.444 63.200 -0.004 0.000 1.057 167 S HN 0.769 nan 8.310 nan 0.000 0.518 168 K N 0.000 120.398 120.400 -0.003 0.000 0.000 168 K HA 0.000 4.320 4.320 0.001 0.000 0.000 168 K CA 0.000 56.287 56.287 -0.001 0.000 0.000 168 K CB 0.000 32.501 32.500 0.002 0.000 0.000 168 K HN 0.000 nan 8.250 nan 0.000 0.000