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_I 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 0.000 0.000 0.000 98 G C 0.000 174.672 174.900 -0.379 0.000 0.000 98 G CA 0.000 44.891 45.100 -0.348 0.000 0.000 99 F N 0.499 120.436 119.950 -0.021 0.000 2.459 99 F HA 0.413 4.940 4.527 -0.000 0.000 0.346 99 F C 1.455 177.234 175.800 -0.034 0.000 1.128 99 F CA -0.470 57.513 58.000 -0.029 0.000 1.268 99 F CB 0.749 39.732 39.000 -0.029 0.000 1.161 99 F HN 0.170 nan 8.300 nan 0.000 0.583 100 L N 3.647 124.953 121.223 0.137 0.000 2.506 100 L HA 0.046 4.386 4.340 0.000 0.000 0.281 100 L C 0.340 177.235 176.870 0.041 0.000 1.228 100 L CA -0.264 54.605 54.840 0.048 0.000 0.850 100 L CB 0.001 42.064 42.059 0.007 0.000 1.110 100 L HN 0.472 nan 8.230 nan 0.000 0.496 101 K N 2.154 122.562 120.400 0.013 0.000 2.154 101 K HA 0.551 4.871 4.320 0.000 0.000 0.264 101 K C 0.497 177.085 176.600 -0.020 0.000 1.008 101 K CA 0.286 56.577 56.287 0.005 0.000 0.937 101 K CB 1.177 33.680 32.500 0.005 0.000 1.002 101 K HN 0.841 nan 8.250 nan 0.000 0.469 102 G N 0.606 109.394 108.800 -0.020 0.000 2.741 102 G HA2 -0.172 3.788 3.960 0.000 0.000 0.222 102 G HA3 -0.172 3.788 3.960 0.000 0.000 0.222 102 G C 0.133 174.996 174.900 -0.061 0.000 1.364 102 G CA -0.392 44.692 45.100 -0.027 0.000 0.866 102 G HN 0.823 nan 8.290 nan 0.000 0.555 103 G N -1.746 107.030 108.800 -0.040 0.000 2.990 103 G HA2 0.740 4.700 3.960 0.000 0.000 0.208 103 G HA3 0.740 4.700 3.960 0.000 0.000 0.208 103 G C -0.245 174.610 174.900 -0.076 0.000 1.334 103 G CA -0.745 44.319 45.100 -0.060 0.000 1.024 103 G HN 0.706 nan 8.290 nan 0.000 0.574 104 F N 0.578 120.578 119.950 0.084 0.000 2.444 104 F HA 0.226 4.753 4.527 0.000 0.000 0.331 104 F C 0.929 176.751 175.800 0.038 0.000 1.167 104 F CA -0.245 57.789 58.000 0.057 0.000 1.262 104 F CB 0.622 39.675 39.000 0.087 0.000 1.196 104 F HN 0.145 nan 8.300 nan 0.000 0.583 105 D N 2.170 122.700 120.400 0.216 0.000 2.357 105 D HA 0.079 4.719 4.640 0.000 0.000 0.242 105 D C -1.218 175.147 176.300 0.107 0.000 1.153 105 D CA -0.985 53.080 54.000 0.108 0.000 0.918 105 D CB 0.433 41.262 40.800 0.048 0.000 1.181 105 D HN 0.207 nan 8.370 nan 0.000 0.435 106 P HA -0.101 nan 4.420 nan 0.000 0.216 106 P C -0.054 177.272 177.300 0.043 0.000 1.153 106 P CA 1.550 64.685 63.100 0.058 0.000 0.858 106 P CB 0.379 32.104 31.700 0.041 0.000 0.789 107 K N -1.517 118.897 120.400 0.022 0.000 2.375 107 K HA 0.419 4.739 4.320 0.000 0.000 0.249 107 K C -0.475 176.091 176.600 -0.056 0.000 0.942 107 K CA -1.297 54.992 56.287 0.003 0.000 0.806 107 K CB 1.597 34.110 32.500 0.021 0.000 1.227 107 K HN -0.184 nan 8.250 nan 0.000 0.430 108 M N 2.827 122.371 119.600 -0.094 0.000 2.249 108 M HA 0.044 4.524 4.480 0.000 0.000 0.340 108 M C -0.607 175.354 176.300 -0.564 0.000 1.166 108 M CA 0.620 55.760 55.300 -0.267 0.000 1.115 108 M CB -0.363 32.117 32.600 -0.200 0.000 1.606 108 M HN 0.736 nan 8.290 nan 0.000 0.448 109 N N 0.721 118.940 118.700 -0.802 0.000 2.972 109 N HA 0.495 5.235 4.740 0.000 0.000 0.262 109 N C -0.321 174.680 175.510 -0.848 0.000 1.478 109 N CA -0.688 51.840 53.050 -0.869 0.000 0.841 109 N CB 0.606 38.924 38.487 -0.281 0.000 1.512 109 N HN 0.434 nan 8.380 nan 0.000 0.548 110 S N -0.559 114.940 115.700 -0.335 0.000 2.368 110 S HA -0.142 4.328 4.470 0.000 0.000 0.225 110 S C 1.430 176.001 174.600 -0.049 0.000 1.030 110 S CA 1.004 59.194 58.200 -0.015 0.000 0.999 110 S CB -0.388 62.912 63.200 0.166 0.000 0.844 110 S HN 0.575 nan 8.310 nan 0.000 0.459 111 K N 1.141 121.504 120.400 -0.061 0.000 2.025 111 K HA -0.085 4.235 4.320 0.000 0.000 0.207 111 K C 2.240 178.813 176.600 -0.045 0.000 1.049 111 K CA 1.339 57.605 56.287 -0.034 0.000 0.933 111 K CB -0.170 32.315 32.500 -0.026 0.000 0.714 111 K HN 0.384 nan 8.250 nan 0.000 0.438 112 E N -0.088 120.063 120.200 -0.080 0.000 2.106 112 E HA -0.160 4.190 4.350 0.000 0.000 0.192 112 E C 1.781 178.354 176.600 -0.045 0.000 0.984 112 E CA 0.910 57.278 56.400 -0.053 0.000 0.806 112 E CB -0.072 29.598 29.700 -0.051 0.000 0.750 112 E HN 0.401 nan 8.360 nan 0.000 0.458 113 A N 1.132 123.887 122.820 -0.108 0.000 1.883 113 A HA -0.184 4.136 4.320 0.000 0.000 0.217 113 A C 2.192 179.784 177.584 0.014 0.000 1.186 113 A CA 1.275 53.280 52.037 -0.055 0.000 0.624 113 A CB -0.731 18.230 19.000 -0.065 0.000 0.822 113 A HN 0.301 nan 8.150 nan 0.000 0.444 114 L N -1.015 120.216 121.223 0.014 0.000 2.017 114 L HA -0.258 4.082 4.340 0.000 0.000 0.208 114 L C 2.966 179.850 176.870 0.024 0.000 1.073 114 L CA 1.676 56.534 54.840 0.029 0.000 0.745 114 L CB -0.677 41.399 42.059 0.028 0.000 0.894 114 L HN 0.495 nan 8.230 nan 0.000 0.432 115 Q N -0.008 119.800 119.800 0.013 0.000 2.061 115 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 115 Q C 2.345 178.360 176.000 0.026 0.000 0.984 115 Q CA 1.679 57.490 55.803 0.013 0.000 0.846 115 Q CB -0.208 28.530 28.738 -0.000 0.000 0.902 115 Q HN 0.518 nan 8.270 nan 0.000 0.421 116 I N 0.520 121.114 120.570 0.041 0.000 2.194 116 I HA -0.298 3.872 4.170 0.000 0.000 0.246 116 I C 1.781 177.931 176.117 0.056 0.000 1.093 116 I CA 1.228 62.569 61.300 0.068 0.000 1.355 116 I CB -0.097 37.961 38.000 0.097 0.000 1.046 116 I HN 0.204 nan 8.210 nan 0.000 0.413 117 L N 0.140 121.394 121.223 0.052 0.000 2.611 117 L HA 0.082 4.422 4.340 0.000 0.000 0.229 117 L C 0.795 177.690 176.870 0.042 0.000 1.137 117 L CA 0.108 54.980 54.840 0.054 0.000 0.901 117 L CB -0.590 41.511 42.059 0.070 0.000 1.098 117 L HN 0.420 nan 8.230 nan 0.000 0.456 118 N N 1.096 119.817 118.700 0.034 0.000 2.740 118 N HA -0.196 4.544 4.740 0.000 0.000 0.248 118 N C -0.625 174.902 175.510 0.028 0.000 1.062 118 N CA 0.055 53.121 53.050 0.028 0.000 0.704 118 N CB -0.587 37.916 38.487 0.026 0.000 0.968 118 N HN 0.313 nan 8.380 nan 0.000 0.547 119 L N -0.128 121.113 121.223 0.030 0.000 2.279 119 L HA 0.658 4.998 4.340 0.000 0.000 0.262 119 L C 0.753 177.639 176.870 0.026 0.000 1.019 119 L CA -0.541 54.317 54.840 0.030 0.000 0.823 119 L CB 2.088 44.170 42.059 0.038 0.000 1.358 119 L HN 0.266 nan 8.230 nan 0.000 0.432 120 T N -4.523 110.046 114.554 0.025 0.000 2.864 120 T HA 0.316 4.666 4.350 0.000 0.000 0.289 120 T C 0.435 175.150 174.700 0.025 0.000 1.082 120 T CA -0.775 61.339 62.100 0.022 0.000 1.009 120 T CB 1.816 70.694 68.868 0.017 0.000 1.234 120 T HN 0.456 nan 8.240 nan 0.000 0.526 121 E N 0.815 121.030 120.200 0.025 0.000 2.118 121 E HA -0.137 4.213 4.350 0.000 0.000 0.195 121 E C 1.742 178.355 176.600 0.022 0.000 0.992 121 E CA 1.171 57.587 56.400 0.027 0.000 0.804 121 E CB -0.343 29.372 29.700 0.025 0.000 0.741 121 E HN 0.540 nan 8.360 nan 0.000 0.458 122 N N 0.327 119.038 118.700 0.018 0.000 2.120 122 N HA -0.115 4.625 4.740 0.000 0.000 0.188 122 N C 1.928 177.447 175.510 0.016 0.000 1.024 122 N CA 1.994 55.053 53.050 0.015 0.000 0.852 122 N CB -0.529 37.965 38.487 0.012 0.000 1.003 122 N HN 0.330 nan 8.380 nan 0.000 0.424 123 T N -1.780 112.785 114.554 0.018 0.000 3.081 123 T HA 0.144 4.494 4.350 0.000 0.000 0.250 123 T C 0.893 175.606 174.700 0.021 0.000 1.100 123 T CA -0.269 61.843 62.100 0.018 0.000 1.038 123 T CB -0.013 68.866 68.868 0.019 0.000 0.962 123 T HN 0.017 nan 8.240 nan 0.000 0.516 124 L N 2.096 123.334 121.223 0.024 0.000 2.410 124 L HA 0.419 4.759 4.340 0.000 0.000 0.273 124 L C -0.704 176.178 176.870 0.021 0.000 1.152 124 L CA 0.756 55.612 54.840 0.027 0.000 0.855 124 L CB 0.752 42.830 42.059 0.032 0.000 1.129 124 L HN 0.286 nan 8.230 nan 0.000 0.463 125 T N 3.872 118.438 114.554 0.020 0.000 2.957 125 T HA 0.163 4.513 4.350 0.000 0.000 0.336 125 T C 0.584 175.293 174.700 0.015 0.000 1.462 125 T CA -0.688 61.422 62.100 0.015 0.000 1.073 125 T CB 1.977 70.854 68.868 0.015 0.000 1.319 125 T HN 0.611 nan 8.240 nan 0.000 0.485 126 K N 1.180 121.585 120.400 0.009 0.000 2.044 126 K HA -0.150 4.170 4.320 0.000 0.000 0.210 126 K C 2.046 178.653 176.600 0.012 0.000 1.049 126 K CA 1.457 57.748 56.287 0.006 0.000 0.927 126 K CB 0.033 32.534 32.500 0.001 0.000 0.713 126 K HN 0.383 nan 8.250 nan 0.000 0.443 127 K N 1.249 121.657 120.400 0.014 0.000 2.057 127 K HA -0.182 4.138 4.320 0.000 0.000 0.206 127 K C 2.146 178.760 176.600 0.025 0.000 1.050 127 K CA 1.361 57.659 56.287 0.017 0.000 0.935 127 K CB 0.065 32.574 32.500 0.014 0.000 0.715 127 K HN -0.165 nan 8.250 nan 0.000 0.439 128 K N 0.923 121.337 120.400 0.025 0.000 2.097 128 K HA -0.131 4.189 4.320 0.000 0.000 0.206 128 K C 1.911 178.536 176.600 0.042 0.000 1.049 128 K CA 0.995 57.300 56.287 0.030 0.000 0.933 128 K CB -0.351 32.164 32.500 0.026 0.000 0.717 128 K HN 0.142 nan 8.250 nan 0.000 0.442 129 L N 1.121 122.369 121.223 0.042 0.000 2.056 129 L HA -0.048 4.292 4.340 0.000 0.000 0.207 129 L C 2.114 179.030 176.870 0.078 0.000 1.078 129 L CA 1.847 56.720 54.840 0.055 0.000 0.749 129 L CB -0.616 41.463 42.059 0.033 0.000 0.901 129 L HN 0.176 nan 8.230 nan 0.000 0.433 130 K N -0.513 119.921 120.400 0.056 0.000 2.103 130 K HA -0.259 4.061 4.320 0.000 0.000 0.207 130 K C 2.089 178.754 176.600 0.109 0.000 1.048 130 K CA 1.871 58.203 56.287 0.075 0.000 0.930 130 K CB -0.127 32.399 32.500 0.044 0.000 0.716 130 K HN 0.646 nan 8.250 nan 0.000 0.444 131 E N 0.518 120.762 120.200 0.074 0.000 2.033 131 E HA -0.138 4.212 4.350 0.000 0.000 0.189 131 E C 2.044 178.677 176.600 0.055 0.000 0.979 131 E CA 1.302 57.736 56.400 0.056 0.000 0.802 131 E CB -0.062 29.660 29.700 0.037 0.000 0.763 131 E HN 0.200 nan 8.360 nan 0.000 0.449 132 V N 0.055 120.006 119.914 0.061 0.000 2.343 132 V HA -0.255 3.865 4.120 0.000 0.000 0.247 132 V C 2.685 178.812 176.094 0.056 0.000 1.051 132 V CA 2.302 64.632 62.300 0.050 0.000 1.036 132 V CB -1.239 30.615 31.823 0.052 0.000 0.654 132 V HN 0.444 nan 8.190 nan 0.000 0.451 133 H N 1.258 120.338 119.070 0.017 0.000 2.352 133 H HA -0.237 4.319 4.556 0.000 0.000 0.299 133 H C 2.426 177.765 175.328 0.018 0.000 1.097 133 H CA 2.580 58.638 56.048 0.016 0.000 1.311 133 H CB 0.044 29.815 29.762 0.015 0.000 1.377 133 H HN 0.443 nan 8.280 nan 0.000 0.504 134 R N 1.332 121.809 120.500 -0.039 0.000 2.081 134 R HA -0.090 4.250 4.340 0.000 0.000 0.235 134 R C 2.644 178.878 176.300 -0.111 0.000 1.131 134 R CA 1.903 57.958 56.100 -0.076 0.000 0.960 134 R CB -0.331 29.992 30.300 0.038 0.000 0.856 134 R HN 0.331 nan 8.270 nan 0.000 0.436 135 K N 0.007 120.368 120.400 -0.065 0.000 2.007 135 K HA -0.057 4.263 4.320 0.000 0.000 0.206 135 K C 2.014 178.577 176.600 -0.061 0.000 1.047 135 K CA 1.667 57.928 56.287 -0.042 0.000 0.937 135 K CB -0.151 32.340 32.500 -0.015 0.000 0.718 135 K HN 0.212 nan 8.250 nan 0.000 0.438 136 I N 1.378 121.900 120.570 -0.080 0.000 2.179 136 I HA -0.297 3.873 4.170 0.000 0.000 0.242 136 I C 2.782 178.834 176.117 -0.108 0.000 1.088 136 I CA 0.958 62.215 61.300 -0.072 0.000 1.357 136 I CB -0.326 37.645 38.000 -0.049 0.000 1.051 136 I HN 0.384 nan 8.210 nan 0.000 0.409 137 M N 1.010 120.472 119.600 -0.231 0.000 2.082 137 M HA -0.240 4.240 4.480 0.000 0.000 0.258 137 M C 2.350 178.607 176.300 -0.071 0.000 1.069 137 M CA 2.090 57.247 55.300 -0.238 0.000 1.102 137 M CB -0.545 31.742 32.600 -0.523 0.000 1.336 137 M HN 0.240 nan 8.290 nan 0.000 0.404 138 L N -0.125 121.070 121.223 -0.047 0.000 2.056 138 L HA -0.161 4.179 4.340 0.000 0.000 0.207 138 L C 2.639 179.532 176.870 0.039 0.000 1.078 138 L CA 1.211 56.068 54.840 0.027 0.000 0.749 138 L CB -0.897 41.160 42.059 -0.004 0.000 0.901 138 L HN 0.367 nan 8.230 nan 0.000 0.433 139 A N -0.001 122.823 122.820 0.006 0.000 2.024 139 A HA -0.218 4.102 4.320 0.000 0.000 0.220 139 A C 1.648 179.244 177.584 0.021 0.000 1.164 139 A CA 2.018 54.062 52.037 0.011 0.000 0.643 139 A CB -0.616 18.384 19.000 -0.000 0.000 0.806 139 A HN 0.509 nan 8.150 nan 0.000 0.451 140 N N -1.029 117.677 118.700 0.010 0.000 2.235 140 N HA 0.050 4.790 4.740 0.000 0.000 0.209 140 N C 0.137 175.646 175.510 -0.001 0.000 1.122 140 N CA -0.132 52.917 53.050 -0.001 0.000 0.845 140 N CB 0.078 38.548 38.487 -0.029 0.000 1.004 140 N HN 0.501 nan 8.380 nan 0.000 0.499 141 H N 1.100 120.155 119.070 -0.024 0.000 2.764 141 H HA 0.078 4.634 4.556 -0.000 0.000 0.341 141 H C -1.686 173.638 175.328 -0.007 0.000 1.072 141 H CA -1.368 54.668 56.048 -0.020 0.000 1.444 141 H CB 1.382 31.131 29.762 -0.022 0.000 1.458 141 H HN 0.032 nan 8.280 nan 0.000 0.572 142 P HA -0.106 nan 4.420 nan 0.000 0.223 142 P C 0.659 178.080 177.300 0.201 0.000 1.144 142 P CA 1.010 64.144 63.100 0.056 0.000 0.783 142 P CB 0.406 32.083 31.700 -0.038 0.000 0.771 143 D N -0.661 120.025 120.400 0.476 0.000 2.269 143 D HA -0.059 4.581 4.640 0.000 0.000 0.208 143 D C 1.004 177.355 176.300 0.084 0.000 0.963 143 D CA 1.008 55.117 54.000 0.183 0.000 0.864 143 D CB -0.225 40.556 40.800 -0.032 0.000 0.936 143 D HN 0.255 nan 8.370 nan 0.000 0.505 144 K N -0.539 119.926 120.400 0.109 0.000 2.498 144 K HA 0.338 4.658 4.320 0.000 0.000 0.207 144 K C 0.776 177.407 176.600 0.050 0.000 1.033 144 K CA 0.115 56.435 56.287 0.056 0.000 1.138 144 K CB 1.083 33.613 32.500 0.050 0.000 0.860 144 K HN 0.038 nan 8.250 nan 0.000 0.490 145 G N 0.876 109.709 108.800 0.055 0.000 2.157 145 G HA2 -0.254 3.706 3.960 0.000 0.000 0.248 145 G HA3 -0.254 3.706 3.960 0.000 0.000 0.248 145 G C 0.481 175.404 174.900 0.038 0.000 0.979 145 G CA -0.239 44.885 45.100 0.039 0.000 0.650 145 G HN 0.512 nan 8.290 nan 0.000 0.529 146 G N -0.044 108.784 108.800 0.046 0.000 2.614 146 G HA2 0.459 4.419 3.960 0.000 0.000 0.239 146 G HA3 0.459 4.419 3.960 0.000 0.000 0.239 146 G C 0.357 175.270 174.900 0.023 0.000 1.240 146 G CA 0.750 45.867 45.100 0.028 0.000 0.842 146 G HN 0.827 nan 8.290 nan 0.000 0.584 147 S N 2.121 117.839 115.700 0.029 0.000 2.489 147 S HA 0.272 4.742 4.470 0.000 0.000 0.277 147 S C -1.274 173.346 174.600 0.034 0.000 1.230 147 S CA -0.859 57.371 58.200 0.051 0.000 1.053 147 S CB 1.894 65.151 63.200 0.096 0.000 0.955 147 S HN 0.388 nan 8.310 nan 0.000 0.488 148 P HA -0.130 nan 4.420 nan 0.000 0.216 148 P C 1.167 178.489 177.300 0.037 0.000 1.153 148 P CA 0.915 64.021 63.100 0.010 0.000 0.858 148 P CB 0.061 31.776 31.700 0.026 0.000 0.789 149 F N -0.100 119.812 119.950 -0.063 0.000 2.134 149 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 149 F C 1.948 177.671 175.800 -0.129 0.000 1.097 149 F CA 1.228 59.173 58.000 -0.092 0.000 1.264 149 F CB -0.538 38.423 39.000 -0.065 0.000 1.001 149 F HN -0.252 nan 8.300 nan 0.000 0.479 150 L N 0.087 121.251 121.223 -0.099 0.000 2.046 150 L HA -0.221 4.119 4.340 0.000 0.000 0.208 150 L C 2.866 179.610 176.870 -0.210 0.000 1.077 150 L CA 1.154 55.887 54.840 -0.179 0.000 0.747 150 L CB -1.240 40.834 42.059 0.025 0.000 0.896 150 L HN 0.257 nan 8.230 nan 0.000 0.432 151 A N -0.345 122.384 122.820 -0.150 0.000 1.902 151 A HA -0.204 4.116 4.320 0.000 0.000 0.217 151 A C 2.360 179.844 177.584 -0.167 0.000 1.181 151 A CA 2.347 54.294 52.037 -0.150 0.000 0.623 151 A CB -0.935 17.960 19.000 -0.175 0.000 0.818 151 A HN 0.393 nan 8.150 nan 0.000 0.443 152 T N 0.050 114.477 114.554 -0.212 0.000 2.720 152 T HA -0.118 4.232 4.350 0.000 0.000 0.268 152 T C 1.924 176.454 174.700 -0.283 0.000 1.037 152 T CA 1.533 63.506 62.100 -0.213 0.000 1.144 152 T CB -0.130 68.612 68.868 -0.210 0.000 0.864 152 T HN 0.345 nan 8.240 nan 0.000 0.444 153 K N 0.657 120.775 120.400 -0.471 0.000 2.155 153 K HA 0.155 4.475 4.320 0.000 0.000 0.203 153 K C 2.189 178.651 176.600 -0.230 0.000 1.052 153 K CA 0.688 56.668 56.287 -0.512 0.000 0.948 153 K CB -0.402 31.509 32.500 -0.981 0.000 0.728 153 K HN 0.394 nan 8.250 nan 0.000 0.448 154 I N 1.727 122.210 120.570 -0.144 0.000 2.202 154 I HA -0.275 3.895 4.170 0.000 0.000 0.242 154 I C 1.731 177.902 176.117 0.090 0.000 1.091 154 I CA 1.008 62.303 61.300 -0.009 0.000 1.368 154 I CB -0.286 37.704 38.000 -0.016 0.000 1.058 154 I HN 0.096 nan 8.210 nan 0.000 0.410 155 N N 0.776 119.520 118.700 0.073 0.000 2.120 155 N HA -0.187 4.553 4.740 0.000 0.000 0.188 155 N C 1.733 177.242 175.510 -0.001 0.000 1.024 155 N CA 1.253 54.358 53.050 0.092 0.000 0.852 155 N CB -0.366 38.157 38.487 0.061 0.000 1.003 155 N HN 0.409 nan 8.380 nan 0.000 0.424 156 E N 0.672 120.852 120.200 -0.033 0.000 2.097 156 E HA -0.160 4.190 4.350 0.000 0.000 0.196 156 E C 1.900 178.522 176.600 0.037 0.000 1.000 156 E CA 1.270 57.659 56.400 -0.018 0.000 0.804 156 E CB -0.124 29.529 29.700 -0.078 0.000 0.740 156 E HN 0.384 nan 8.360 nan 0.000 0.454 157 A N 1.668 124.498 122.820 0.016 0.000 1.902 157 A HA -0.224 4.096 4.320 0.000 0.000 0.217 157 A C 2.096 179.737 177.584 0.096 0.000 1.181 157 A CA 1.497 53.566 52.037 0.053 0.000 0.623 157 A CB -0.346 18.677 19.000 0.038 0.000 0.818 157 A HN 0.011 nan 8.150 nan 0.000 0.443 158 K N -0.162 120.261 120.400 0.039 0.000 2.031 158 K HA -0.165 4.155 4.320 0.000 0.000 0.205 158 K C 1.294 177.869 176.600 -0.042 0.000 1.049 158 K CA 1.734 57.996 56.287 -0.041 0.000 0.939 158 K CB -0.491 31.835 32.500 -0.291 0.000 0.717 158 K HN 0.356 nan 8.250 nan 0.000 0.438 159 D N 0.436 120.810 120.400 -0.044 0.000 2.123 159 D HA -0.177 4.463 4.640 0.000 0.000 0.196 159 D C 1.760 178.065 176.300 0.008 0.000 0.992 159 D CA 0.890 54.871 54.000 -0.032 0.000 0.833 159 D CB -0.439 40.346 40.800 -0.024 0.000 0.954 159 D HN 0.199 nan 8.370 nan 0.000 0.455 160 F N 1.134 121.055 119.950 -0.048 0.000 2.065 160 F HA -0.189 4.338 4.527 0.000 0.000 0.298 160 F C 2.223 178.007 175.800 -0.027 0.000 1.112 160 F CA 1.375 59.356 58.000 -0.031 0.000 1.212 160 F CB -0.212 38.775 39.000 -0.022 0.000 0.975 160 F HN -0.105 nan 8.300 nan 0.000 0.476 161 L N -0.332 120.991 121.223 0.167 0.000 2.156 161 L HA -0.142 4.198 4.340 0.000 0.000 0.208 161 L C 2.353 179.204 176.870 -0.033 0.000 1.095 161 L CA 1.131 56.028 54.840 0.096 0.000 0.770 161 L CB -0.703 41.434 42.059 0.131 0.000 0.914 161 L HN 0.179 nan 8.230 nan 0.000 0.439 162 E N 0.322 120.493 120.200 -0.048 0.000 2.038 162 E HA -0.279 4.071 4.350 0.000 0.000 0.195 162 E C 2.164 178.700 176.600 -0.106 0.000 1.000 162 E CA 1.274 57.632 56.400 -0.070 0.000 0.803 162 E CB -0.020 29.637 29.700 -0.072 0.000 0.750 162 E HN 0.293 nan 8.360 nan 0.000 0.448 163 K N 0.917 121.224 120.400 -0.156 0.000 2.103 163 K HA -0.189 4.131 4.320 0.000 0.000 0.207 163 K C 2.249 178.712 176.600 -0.229 0.000 1.048 163 K CA 1.054 57.226 56.287 -0.192 0.000 0.930 163 K CB -0.049 32.312 32.500 -0.231 0.000 0.716 163 K HN -0.065 nan 8.250 nan 0.000 0.444 164 R N -0.051 120.263 120.500 -0.309 0.000 2.148 164 R HA -0.066 4.274 4.340 0.000 0.000 0.227 164 R C -0.039 176.186 176.300 -0.126 0.000 1.103 164 R CA 1.052 56.998 56.100 -0.257 0.000 0.983 164 R CB -0.074 30.065 30.300 -0.267 0.000 0.874 164 R HN 0.369 nan 8.270 nan 0.000 0.451 165 G N 0.147 108.889 108.800 -0.097 0.000 2.907 165 G HA2 -0.112 3.848 3.960 0.000 0.000 0.686 165 G HA3 -0.112 3.848 3.960 0.000 0.000 0.686 165 G C -0.899 173.980 174.900 -0.034 0.000 1.115 165 G CA -0.474 44.592 45.100 -0.058 0.000 0.760 165 G HN 0.201 nan 8.290 nan 0.000 0.620 166 I N 1.203 121.759 120.570 -0.023 0.000 2.478 166 I HA 0.437 4.607 4.170 0.000 0.000 0.287 166 I C 0.926 177.038 176.117 -0.008 0.000 1.042 166 I CA -0.461 60.833 61.300 -0.009 0.000 1.067 166 I CB 2.268 40.266 38.000 -0.004 0.000 1.233 166 I HN 0.741 nan 8.210 nan 0.000 0.431 167 S N 3.475 119.172 115.700 -0.004 0.000 2.622 167 S HA 0.395 4.865 4.470 0.000 0.000 0.236 167 S C 0.090 174.689 174.600 -0.001 0.000 0.956 167 S CA -0.199 57.998 58.200 -0.004 0.000 0.971 167 S CB -0.152 63.046 63.200 -0.003 0.000 0.782 167 S HN 0.655 nan 8.310 nan 0.000 0.468 168 K N 0.000 120.400 120.400 0.001 0.000 0.000 168 K HA 0.000 4.320 4.320 0.000 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