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_C 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 0.000 174.780 174.900 -0.199 0.000 0.000 98 G CA 0.000 45.006 45.100 -0.157 0.000 0.000 99 F N 0.422 120.358 119.950 -0.024 0.000 2.595 99 F HA 0.328 4.856 4.527 0.002 0.000 0.359 99 F C 1.453 177.230 175.800 -0.039 0.000 1.147 99 F CA -0.031 57.950 58.000 -0.032 0.000 1.341 99 F CB 0.462 39.443 39.000 -0.032 0.000 1.104 99 F HN 0.149 nan 8.300 nan 0.000 0.603 100 L N 2.730 124.040 121.223 0.145 0.000 2.439 100 L HA 0.201 4.542 4.340 0.002 0.000 0.269 100 L C 0.021 176.912 176.870 0.034 0.000 1.179 100 L CA -0.400 54.468 54.840 0.046 0.000 0.828 100 L CB 0.213 42.275 42.059 0.004 0.000 1.106 100 L HN 0.554 nan 8.230 nan 0.000 0.467 101 K N 1.107 121.510 120.400 0.004 0.000 2.098 101 K HA 0.663 4.984 4.320 0.002 0.000 0.261 101 K C 0.302 176.880 176.600 -0.037 0.000 0.987 101 K CA -0.021 56.262 56.287 -0.007 0.000 0.916 101 K CB 1.514 34.014 32.500 0.000 0.000 1.039 101 K HN 0.822 nan 8.250 nan 0.000 0.455 102 G N 0.404 109.181 108.800 -0.039 0.000 2.760 102 G HA2 -0.102 3.859 3.960 0.002 0.000 0.246 102 G HA3 -0.102 3.859 3.960 0.002 0.000 0.246 102 G C 0.015 174.862 174.900 -0.089 0.000 1.359 102 G CA -0.674 44.400 45.100 -0.043 0.000 0.861 102 G HN 0.824 nan 8.290 nan 0.000 0.541 103 G N -1.492 107.273 108.800 -0.058 0.000 2.583 103 G HA2 0.724 4.685 3.960 0.002 0.000 0.280 103 G HA3 0.724 4.685 3.960 0.002 0.000 0.280 103 G C -0.175 174.654 174.900 -0.119 0.000 1.376 103 G CA -0.788 44.273 45.100 -0.065 0.000 1.043 103 G HN 0.703 nan 8.290 nan 0.000 0.538 104 F N 0.276 120.262 119.950 0.061 0.000 2.450 104 F HA 0.191 4.721 4.527 0.006 0.000 0.339 104 F C 0.900 176.715 175.800 0.024 0.000 1.146 104 F CA -0.203 57.811 58.000 0.024 0.000 1.267 104 F CB 0.593 39.607 39.000 0.023 0.000 1.178 104 F HN 0.166 nan 8.300 nan 0.000 0.585 105 D N 3.552 124.063 120.400 0.185 0.000 2.472 105 D HA 0.009 4.650 4.640 0.002 0.000 0.237 105 D C -1.140 175.230 176.300 0.117 0.000 1.141 105 D CA -0.883 53.179 54.000 0.103 0.000 0.875 105 D CB 0.441 41.267 40.800 0.043 0.000 1.192 105 D HN 0.239 nan 8.370 nan 0.000 0.450 106 P HA -0.120 nan 4.420 nan 0.000 0.220 106 P C -0.279 177.057 177.300 0.059 0.000 1.148 106 P CA 1.348 64.493 63.100 0.075 0.000 0.803 106 P CB 0.192 31.924 31.700 0.054 0.000 0.782 107 K N -1.301 119.125 120.400 0.043 0.000 2.443 107 K HA 0.516 4.837 4.320 0.002 0.000 0.252 107 K C -0.446 176.147 176.600 -0.012 0.000 0.933 107 K CA -1.425 54.881 56.287 0.031 0.000 0.792 107 K CB 0.685 33.209 32.500 0.041 0.000 1.185 107 K HN -0.319 nan 8.250 nan 0.000 0.425 108 M N 3.360 122.942 119.600 -0.030 0.000 2.284 108 M HA 0.129 4.610 4.480 0.002 0.000 0.351 108 M C -0.968 175.103 176.300 -0.381 0.000 1.443 108 M CA 0.610 55.809 55.300 -0.168 0.000 1.031 108 M CB -0.736 31.802 32.600 -0.102 0.000 1.893 108 M HN 0.913 nan 8.290 nan 0.000 0.456 109 N N 1.555 119.903 118.700 -0.588 0.000 2.701 109 N HA 0.533 5.274 4.740 0.002 0.000 0.290 109 N C -0.010 174.920 175.510 -0.967 0.000 1.338 109 N CA -0.832 51.785 53.050 -0.722 0.000 0.799 109 N CB 0.789 39.136 38.487 -0.233 0.000 1.491 109 N HN 0.445 nan 8.380 nan 0.000 0.540 110 S N -0.725 114.694 115.700 -0.468 0.000 2.368 110 S HA -0.125 4.346 4.470 0.002 0.000 0.224 110 S C 1.460 176.000 174.600 -0.101 0.000 1.029 110 S CA 0.962 59.094 58.200 -0.115 0.000 0.988 110 S CB -0.399 62.904 63.200 0.172 0.000 0.838 110 S HN 0.597 nan 8.310 nan 0.000 0.462 111 K N 0.996 121.342 120.400 -0.089 0.000 2.103 111 K HA -0.044 4.277 4.320 0.002 0.000 0.204 111 K C 2.184 178.746 176.600 -0.064 0.000 1.052 111 K CA 1.107 57.365 56.287 -0.050 0.000 0.945 111 K CB -0.111 32.368 32.500 -0.034 0.000 0.722 111 K HN 0.347 nan 8.250 nan 0.000 0.443 112 E N 0.017 120.155 120.200 -0.103 0.000 2.047 112 E HA -0.165 4.186 4.350 0.002 0.000 0.191 112 E C 1.824 178.381 176.600 -0.072 0.000 0.987 112 E CA 0.909 57.262 56.400 -0.079 0.000 0.799 112 E CB -0.080 29.573 29.700 -0.078 0.000 0.752 112 E HN 0.395 nan 8.360 nan 0.000 0.449 113 A N 1.077 123.811 122.820 -0.143 0.000 1.917 113 A HA -0.206 4.115 4.320 0.002 0.000 0.219 113 A C 2.180 179.759 177.584 -0.009 0.000 1.182 113 A CA 1.398 53.383 52.037 -0.086 0.000 0.633 113 A CB -0.714 18.213 19.000 -0.122 0.000 0.819 113 A HN 0.280 nan 8.150 nan 0.000 0.448 114 L N -1.105 120.113 121.223 -0.008 0.000 2.072 114 L HA -0.206 4.135 4.340 0.002 0.000 0.205 114 L C 2.911 179.788 176.870 0.011 0.000 1.079 114 L CA 1.350 56.199 54.840 0.015 0.000 0.752 114 L CB -0.580 41.490 42.059 0.017 0.000 0.906 114 L HN 0.454 nan 8.230 nan 0.000 0.436 115 Q N 0.041 119.840 119.800 -0.001 0.000 2.061 115 Q HA -0.220 4.121 4.340 0.002 0.000 0.204 115 Q C 2.383 178.390 176.000 0.012 0.000 0.984 115 Q CA 1.644 57.447 55.803 -0.000 0.000 0.846 115 Q CB -0.186 28.543 28.738 -0.014 0.000 0.902 115 Q HN 0.545 nan 8.270 nan 0.000 0.421 116 I N 0.545 121.128 120.570 0.021 0.000 2.163 116 I HA -0.276 3.895 4.170 0.002 0.000 0.243 116 I C 1.749 177.889 176.117 0.038 0.000 1.085 116 I CA 1.160 62.486 61.300 0.044 0.000 1.347 116 I CB -0.060 37.976 38.000 0.061 0.000 1.044 116 I HN 0.174 nan 8.210 nan 0.000 0.408 117 L N 0.153 121.399 121.223 0.038 0.000 2.629 117 L HA 0.097 4.438 4.340 0.002 0.000 0.230 117 L C 0.713 177.604 176.870 0.034 0.000 1.151 117 L CA 0.097 54.964 54.840 0.044 0.000 0.924 117 L CB -0.789 41.309 42.059 0.065 0.000 1.137 117 L HN 0.389 nan 8.230 nan 0.000 0.457 118 N N 1.122 119.838 118.700 0.026 0.000 2.725 118 N HA -0.201 4.540 4.740 0.002 0.000 0.251 118 N C -0.467 175.055 175.510 0.021 0.000 1.031 118 N CA -0.038 53.024 53.050 0.020 0.000 0.720 118 N CB -0.392 38.106 38.487 0.019 0.000 0.930 118 N HN 0.339 nan 8.380 nan 0.000 0.543 119 L N -0.303 120.933 121.223 0.023 0.000 2.271 119 L HA 0.640 4.981 4.340 0.002 0.000 0.265 119 L C 0.769 177.651 176.870 0.020 0.000 1.013 119 L CA -0.576 54.279 54.840 0.024 0.000 0.820 119 L CB 2.048 44.127 42.059 0.033 0.000 1.352 119 L HN 0.234 nan 8.230 nan 0.000 0.443 120 T N -4.463 110.103 114.554 0.020 0.000 2.887 120 T HA 0.291 4.642 4.350 0.002 0.000 0.292 120 T C 0.461 175.175 174.700 0.023 0.000 1.087 120 T CA -0.765 61.346 62.100 0.018 0.000 1.009 120 T CB 1.815 70.691 68.868 0.013 0.000 1.203 120 T HN 0.464 nan 8.240 nan 0.000 0.518 121 E N 0.701 120.915 120.200 0.023 0.000 2.160 121 E HA -0.132 4.219 4.350 0.002 0.000 0.195 121 E C 1.471 178.083 176.600 0.021 0.000 0.991 121 E CA 1.135 57.551 56.400 0.026 0.000 0.810 121 E CB -0.148 29.568 29.700 0.026 0.000 0.742 121 E HN 0.518 nan 8.360 nan 0.000 0.466 122 N N -0.062 118.648 118.700 0.017 0.000 2.368 122 N HA -0.060 4.681 4.740 0.002 0.000 0.176 122 N C 1.842 177.361 175.510 0.014 0.000 1.021 122 N CA 1.432 54.490 53.050 0.014 0.000 0.888 122 N CB -0.048 38.445 38.487 0.010 0.000 0.995 122 N HN 0.255 nan 8.380 nan 0.000 0.437 123 T N -1.281 113.282 114.554 0.015 0.000 3.113 123 T HA 0.116 4.467 4.350 0.002 0.000 0.256 123 T C 0.970 175.681 174.700 0.019 0.000 1.131 123 T CA -0.140 61.969 62.100 0.015 0.000 1.074 123 T CB 0.023 68.900 68.868 0.015 0.000 0.944 123 T HN 0.002 nan 8.240 nan 0.000 0.516 124 L N 3.798 125.034 121.223 0.022 0.000 2.433 124 L HA 0.351 4.692 4.340 0.002 0.000 0.275 124 L C 0.022 176.905 176.870 0.021 0.000 1.128 124 L CA 0.407 55.262 54.840 0.025 0.000 0.875 124 L CB 0.287 42.365 42.059 0.032 0.000 1.171 124 L HN 0.522 nan 8.230 nan 0.000 0.463 125 T N 0.557 115.123 114.554 0.020 0.000 2.883 125 T HA 0.333 4.684 4.350 0.002 0.000 0.296 125 T C 0.807 175.516 174.700 0.015 0.000 1.117 125 T CA -0.896 61.214 62.100 0.015 0.000 1.006 125 T CB 1.913 70.789 68.868 0.013 0.000 1.191 125 T HN 0.545 nan 8.240 nan 0.000 0.508 126 K N 0.381 120.786 120.400 0.010 0.000 2.074 126 K HA -0.126 4.195 4.320 0.002 0.000 0.209 126 K C 2.283 178.890 176.600 0.012 0.000 1.048 126 K CA 1.676 57.968 56.287 0.007 0.000 0.926 126 K CB -0.079 32.423 32.500 0.002 0.000 0.713 126 K HN 0.644 nan 8.250 nan 0.000 0.444 127 K N 1.325 121.733 120.400 0.014 0.000 2.007 127 K HA -0.199 4.122 4.320 0.002 0.000 0.206 127 K C 2.118 178.732 176.600 0.024 0.000 1.047 127 K CA 1.583 57.880 56.287 0.017 0.000 0.937 127 K CB -0.058 32.451 32.500 0.014 0.000 0.718 127 K HN -0.166 nan 8.250 nan 0.000 0.438 128 K N 1.230 121.644 120.400 0.024 0.000 2.063 128 K HA -0.154 4.167 4.320 0.002 0.000 0.208 128 K C 2.197 178.821 176.600 0.040 0.000 1.048 128 K CA 1.291 57.595 56.287 0.029 0.000 0.928 128 K CB -0.587 31.928 32.500 0.025 0.000 0.713 128 K HN 0.224 nan 8.250 nan 0.000 0.442 129 L N 1.320 122.566 121.223 0.039 0.000 2.012 129 L HA -0.177 4.164 4.340 0.002 0.000 0.210 129 L C 2.171 179.083 176.870 0.069 0.000 1.073 129 L CA 2.053 56.923 54.840 0.049 0.000 0.748 129 L CB -0.680 41.398 42.059 0.032 0.000 0.891 129 L HN 0.261 nan 8.230 nan 0.000 0.431 130 K N -0.599 119.832 120.400 0.052 0.000 2.032 130 K HA -0.269 4.052 4.320 0.002 0.000 0.209 130 K C 2.175 178.837 176.600 0.103 0.000 1.048 130 K CA 1.925 58.255 56.287 0.072 0.000 0.927 130 K CB -0.304 32.223 32.500 0.045 0.000 0.712 130 K HN 0.560 nan 8.250 nan 0.000 0.441 131 E N 0.304 120.546 120.200 0.069 0.000 2.023 131 E HA -0.195 4.156 4.350 0.002 0.000 0.196 131 E C 1.979 178.614 176.600 0.058 0.000 1.003 131 E CA 2.083 58.517 56.400 0.056 0.000 0.809 131 E CB -0.082 29.641 29.700 0.038 0.000 0.755 131 E HN 0.302 nan 8.360 nan 0.000 0.449 132 V N -0.497 119.455 119.914 0.064 0.000 2.407 132 V HA -0.227 3.894 4.120 0.002 0.000 0.248 132 V C 2.615 178.748 176.094 0.065 0.000 1.055 132 V CA 2.305 64.638 62.300 0.055 0.000 1.049 132 V CB -1.060 30.795 31.823 0.053 0.000 0.662 132 V HN 0.414 nan 8.190 nan 0.000 0.455 133 H N 1.425 120.505 119.070 0.017 0.000 2.353 133 H HA -0.188 4.369 4.556 0.002 0.000 0.300 133 H C 2.510 177.849 175.328 0.018 0.000 1.090 133 H CA 2.334 58.391 56.048 0.015 0.000 1.327 133 H CB -0.001 29.771 29.762 0.015 0.000 1.383 133 H HN 0.479 nan 8.280 nan 0.000 0.508 134 R N 0.986 121.467 120.500 -0.032 0.000 2.080 134 R HA -0.140 4.201 4.340 0.002 0.000 0.236 134 R C 2.669 178.919 176.300 -0.083 0.000 1.137 134 R CA 1.966 58.026 56.100 -0.066 0.000 0.943 134 R CB -0.175 30.146 30.300 0.034 0.000 0.846 134 R HN 0.264 nan 8.270 nan 0.000 0.431 135 K N 0.332 120.709 120.400 -0.039 0.000 2.026 135 K HA -0.130 4.191 4.320 0.002 0.000 0.208 135 K C 2.102 178.678 176.600 -0.040 0.000 1.048 135 K CA 1.781 58.053 56.287 -0.024 0.000 0.929 135 K CB -0.122 32.376 32.500 -0.004 0.000 0.713 135 K HN 0.244 nan 8.250 nan 0.000 0.439 136 I N 0.715 121.251 120.570 -0.058 0.000 2.202 136 I HA -0.264 3.907 4.170 0.002 0.000 0.242 136 I C 2.608 178.668 176.117 -0.095 0.000 1.091 136 I CA 0.865 62.130 61.300 -0.059 0.000 1.368 136 I CB -0.178 37.797 38.000 -0.041 0.000 1.058 136 I HN 0.293 nan 8.210 nan 0.000 0.410 137 M N 0.952 120.434 119.600 -0.197 0.000 2.086 137 M HA -0.191 4.290 4.480 0.002 0.000 0.261 137 M C 2.112 178.382 176.300 -0.050 0.000 1.067 137 M CA 1.909 57.088 55.300 -0.200 0.000 1.116 137 M CB -0.569 31.792 32.600 -0.399 0.000 1.348 137 M HN 0.105 nan 8.290 nan 0.000 0.407 138 L N -0.453 120.757 121.223 -0.022 0.000 2.079 138 L HA -0.184 4.157 4.340 0.002 0.000 0.210 138 L C 2.377 179.274 176.870 0.045 0.000 1.081 138 L CA 1.241 56.107 54.840 0.044 0.000 0.752 138 L CB -0.876 41.189 42.059 0.010 0.000 0.896 138 L HN 0.461 nan 8.230 nan 0.000 0.433 139 A N -0.605 122.223 122.820 0.013 0.000 2.066 139 A HA -0.135 4.185 4.320 0.002 0.000 0.218 139 A C 1.668 179.266 177.584 0.023 0.000 1.157 139 A CA 1.517 53.563 52.037 0.015 0.000 0.670 139 A CB -0.410 18.592 19.000 0.004 0.000 0.804 139 A HN 0.472 nan 8.150 nan 0.000 0.453 140 N N -1.097 117.612 118.700 0.014 0.000 2.203 140 N HA 0.057 4.798 4.740 0.002 0.000 0.207 140 N C 0.065 175.578 175.510 0.005 0.000 1.130 140 N CA -0.170 52.880 53.050 0.000 0.000 0.861 140 N CB 0.144 38.610 38.487 -0.035 0.000 1.005 140 N HN 0.449 nan 8.380 nan 0.000 0.507 141 H N 1.188 120.242 119.070 -0.028 0.000 2.886 141 H HA 0.056 4.614 4.556 0.002 0.000 0.329 141 H C -1.723 173.600 175.328 -0.009 0.000 1.044 141 H CA -1.113 54.922 56.048 -0.023 0.000 1.456 141 H CB 1.367 31.115 29.762 -0.024 0.000 1.464 141 H HN 0.070 nan 8.280 nan 0.000 0.573 142 P HA -0.077 nan 4.420 nan 0.000 0.226 142 P C 0.683 178.109 177.300 0.209 0.000 1.153 142 P CA 0.822 63.981 63.100 0.098 0.000 0.777 142 P CB 0.439 32.142 31.700 0.004 0.000 0.794 143 D N -0.478 120.184 120.400 0.437 0.000 2.312 143 D HA -0.054 4.587 4.640 0.002 0.000 0.211 143 D C 0.858 177.198 176.300 0.067 0.000 0.964 143 D CA 0.989 55.081 54.000 0.154 0.000 0.877 143 D CB -0.187 40.579 40.800 -0.058 0.000 0.924 143 D HN 0.251 nan 8.370 nan 0.000 0.515 144 K N -0.598 119.863 120.400 0.102 0.000 2.699 144 K HA 0.365 4.686 4.320 0.002 0.000 0.210 144 K C 0.759 177.389 176.600 0.049 0.000 1.076 144 K CA 0.060 56.376 56.287 0.048 0.000 1.109 144 K CB 1.157 33.681 32.500 0.039 0.000 0.862 144 K HN 0.020 nan 8.250 nan 0.000 0.470 145 G N 0.653 109.484 108.800 0.052 0.000 2.176 145 G HA2 -0.263 3.698 3.960 0.002 0.000 0.253 145 G HA3 -0.263 3.698 3.960 0.002 0.000 0.253 145 G C 0.520 175.445 174.900 0.040 0.000 0.979 145 G CA -0.206 44.918 45.100 0.039 0.000 0.641 145 G HN 0.535 nan 8.290 nan 0.000 0.530 146 G N -0.024 108.807 108.800 0.052 0.000 2.636 146 G HA2 0.466 4.427 3.960 0.002 0.000 0.246 146 G HA3 0.466 4.427 3.960 0.002 0.000 0.246 146 G C 0.296 175.213 174.900 0.029 0.000 1.216 146 G CA 0.748 45.869 45.100 0.035 0.000 0.854 146 G HN 0.798 nan 8.290 nan 0.000 0.572 147 S N 1.692 117.407 115.700 0.026 0.000 2.465 147 S HA 0.276 4.747 4.470 0.002 0.000 0.279 147 S C -1.315 173.306 174.600 0.034 0.000 1.201 147 S CA -0.839 57.388 58.200 0.045 0.000 1.053 147 S CB 1.867 65.114 63.200 0.078 0.000 0.953 147 S HN 0.371 nan 8.310 nan 0.000 0.488 148 P HA -0.107 nan 4.420 nan 0.000 0.218 148 P C 1.086 178.434 177.300 0.079 0.000 1.148 148 P CA 0.878 63.998 63.100 0.032 0.000 0.822 148 P CB 0.086 31.808 31.700 0.038 0.000 0.784 149 F N -0.115 119.795 119.950 -0.067 0.000 2.146 149 F HA -0.147 4.379 4.527 -0.002 0.000 0.298 149 F C 1.875 177.586 175.800 -0.149 0.000 1.096 149 F CA 0.945 58.881 58.000 -0.106 0.000 1.275 149 F CB -0.322 38.628 39.000 -0.083 0.000 1.008 149 F HN -0.249 nan 8.300 nan 0.000 0.480 150 L N 0.188 121.317 121.223 -0.156 0.000 2.046 150 L HA -0.210 4.131 4.340 0.002 0.000 0.208 150 L C 2.872 179.615 176.870 -0.211 0.000 1.077 150 L CA 1.029 55.726 54.840 -0.238 0.000 0.747 150 L CB -1.205 40.820 42.059 -0.057 0.000 0.896 150 L HN 0.223 nan 8.230 nan 0.000 0.432 151 A N -0.276 122.461 122.820 -0.139 0.000 1.908 151 A HA -0.221 4.100 4.320 0.002 0.000 0.218 151 A C 2.382 179.887 177.584 -0.132 0.000 1.181 151 A CA 2.447 54.401 52.037 -0.139 0.000 0.627 151 A CB -0.962 17.942 19.000 -0.160 0.000 0.818 151 A HN 0.380 nan 8.150 nan 0.000 0.445 152 T N 0.056 114.527 114.554 -0.138 0.000 2.788 152 T HA -0.109 4.242 4.350 0.002 0.000 0.268 152 T C 1.911 176.501 174.700 -0.182 0.000 1.044 152 T CA 1.570 63.602 62.100 -0.113 0.000 1.139 152 T CB -0.137 68.706 68.868 -0.042 0.000 0.867 152 T HN 0.375 nan 8.240 nan 0.000 0.454 153 K N 0.932 121.114 120.400 -0.364 0.000 2.155 153 K HA 0.157 4.478 4.320 0.002 0.000 0.203 153 K C 2.171 178.667 176.600 -0.173 0.000 1.052 153 K CA 0.737 56.784 56.287 -0.400 0.000 0.948 153 K CB -0.604 31.398 32.500 -0.829 0.000 0.728 153 K HN 0.396 nan 8.250 nan 0.000 0.448 154 I N 1.759 122.258 120.570 -0.118 0.000 2.179 154 I HA -0.289 3.882 4.170 0.002 0.000 0.242 154 I C 1.940 178.117 176.117 0.101 0.000 1.088 154 I CA 1.058 62.357 61.300 -0.002 0.000 1.357 154 I CB -0.305 37.675 38.000 -0.033 0.000 1.051 154 I HN 0.137 nan 8.210 nan 0.000 0.409 155 N N 0.766 119.514 118.700 0.080 0.000 2.084 155 N HA -0.188 4.553 4.740 0.002 0.000 0.190 155 N C 1.746 177.269 175.510 0.022 0.000 1.030 155 N CA 1.329 54.435 53.050 0.094 0.000 0.849 155 N CB -0.318 38.204 38.487 0.059 0.000 1.012 155 N HN 0.400 nan 8.380 nan 0.000 0.423 156 E N 0.674 120.872 120.200 -0.002 0.000 2.114 156 E HA -0.192 4.159 4.350 0.002 0.000 0.199 156 E C 1.878 178.513 176.600 0.058 0.000 1.008 156 E CA 1.366 57.774 56.400 0.014 0.000 0.810 156 E CB -0.113 29.569 29.700 -0.029 0.000 0.739 156 E HN 0.380 nan 8.360 nan 0.000 0.456 157 A N 1.624 124.464 122.820 0.034 0.000 1.898 157 A HA -0.205 4.116 4.320 0.002 0.000 0.216 157 A C 2.094 179.737 177.584 0.100 0.000 1.181 157 A CA 1.413 53.484 52.037 0.056 0.000 0.620 157 A CB -0.337 18.682 19.000 0.032 0.000 0.819 157 A HN 0.009 nan 8.150 nan 0.000 0.442 158 K N -0.062 120.369 120.400 0.052 0.000 2.057 158 K HA -0.183 4.138 4.320 0.002 0.000 0.206 158 K C 1.165 177.754 176.600 -0.019 0.000 1.050 158 K CA 1.872 58.143 56.287 -0.026 0.000 0.935 158 K CB -0.464 31.869 32.500 -0.278 0.000 0.715 158 K HN 0.354 nan 8.250 nan 0.000 0.439 159 D N 0.064 120.458 120.400 -0.009 0.000 2.144 159 D HA -0.130 4.511 4.640 0.002 0.000 0.200 159 D C 1.726 178.050 176.300 0.040 0.000 0.978 159 D CA 0.715 54.712 54.000 -0.005 0.000 0.833 159 D CB -0.317 40.483 40.800 -0.000 0.000 0.961 159 D HN 0.221 nan 8.370 nan 0.000 0.470 160 F N 1.195 121.125 119.950 -0.033 0.000 2.075 160 F HA -0.125 4.401 4.527 -0.001 0.000 0.297 160 F C 2.126 177.915 175.800 -0.018 0.000 1.113 160 F CA 1.193 59.181 58.000 -0.019 0.000 1.218 160 F CB -0.165 38.830 39.000 -0.009 0.000 0.984 160 F HN -0.135 nan 8.300 nan 0.000 0.472 161 L N -0.008 121.371 121.223 0.260 0.000 2.201 161 L HA -0.157 4.184 4.340 0.002 0.000 0.212 161 L C 2.301 179.169 176.870 -0.003 0.000 1.105 161 L CA 1.216 56.144 54.840 0.147 0.000 0.775 161 L CB -0.675 41.482 42.059 0.164 0.000 0.913 161 L HN 0.241 nan 8.230 nan 0.000 0.440 162 E N 0.176 120.359 120.200 -0.029 0.000 2.028 162 E HA -0.235 4.116 4.350 0.002 0.000 0.190 162 E C 2.120 178.668 176.600 -0.086 0.000 0.984 162 E CA 0.840 57.208 56.400 -0.053 0.000 0.800 162 E CB -0.044 29.622 29.700 -0.057 0.000 0.758 162 E HN 0.286 nan 8.360 nan 0.000 0.448 163 K N 1.474 121.799 120.400 -0.126 0.000 2.152 163 K HA -0.204 4.117 4.320 0.002 0.000 0.206 163 K C 2.168 178.652 176.600 -0.195 0.000 1.048 163 K CA 1.087 57.280 56.287 -0.157 0.000 0.933 163 K CB -0.037 32.349 32.500 -0.191 0.000 0.721 163 K HN -0.053 nan 8.250 nan 0.000 0.447 164 R N -0.199 120.144 120.500 -0.262 0.000 2.075 164 R HA -0.060 4.281 4.340 0.002 0.000 0.232 164 R C 0.147 176.375 176.300 -0.119 0.000 1.126 164 R CA 1.191 57.147 56.100 -0.240 0.000 0.963 164 R CB -0.052 30.089 30.300 -0.264 0.000 0.858 164 R HN 0.398 nan 8.270 nan 0.000 0.435 165 G N -0.305 108.444 108.800 -0.085 0.000 2.640 165 G HA2 -0.005 3.956 3.960 0.002 0.000 0.686 165 G HA3 -0.005 3.956 3.960 0.002 0.000 0.686 165 G C -1.061 173.822 174.900 -0.027 0.000 1.229 165 G CA -0.567 44.503 45.100 -0.050 0.000 0.796 165 G HN 0.190 nan 8.290 nan 0.000 0.654 166 I N 0.361 120.920 120.570 -0.018 0.000 2.692 166 I HA 0.546 4.717 4.170 0.002 0.000 0.293 166 I C 0.467 176.580 176.117 -0.006 0.000 1.200 166 I CA -0.619 60.677 61.300 -0.007 0.000 1.036 166 I CB 2.611 40.611 38.000 -0.000 0.000 1.258 166 I HN 0.867 nan 8.210 nan 0.000 0.421 167 S N 4.350 120.048 115.700 -0.003 0.000 2.383 167 S HA 0.603 5.074 4.470 0.002 0.000 0.227 167 S C -0.376 174.224 174.600 0.000 0.000 1.261 167 S CA -0.464 57.735 58.200 -0.002 0.000 1.262 167 S CB 0.040 63.239 63.200 -0.003 0.000 0.992 167 S HN 0.746 nan 8.310 nan 0.000 0.491 168 K N 0.000 120.401 120.400 0.002 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 0.004 0.000 0.000 168 K CB 0.000 32.504 32.500 0.006 0.000 0.000 168 K HN 0.000 nan 8.250 nan 0.000 0.000