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 3d0t_1_A DATA FIRST_RESID 106 DATA SEQUENCE SEESLKHATR IIDEVVSKFL DDLGNAKSHL MSLYSACSXX XXXXXVDQKF DATA SEQUENCE QSIVIGCALE DQKKIKRRLE TLLRNIDNSD KAIK 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 106 S HA 0.000 nan 4.470 nan 0.000 0.327 106 S C 0.000 174.552 174.600 -0.081 0.000 1.055 106 S CA 0.000 58.161 58.200 -0.066 0.000 1.107 106 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 107 E N 1.526 121.684 120.200 -0.069 0.000 2.153 107 E HA -0.170 4.180 4.350 0.000 0.000 0.194 107 E C 1.753 178.288 176.600 -0.107 0.000 0.988 107 E CA 1.405 57.766 56.400 -0.066 0.000 0.811 107 E CB -0.023 29.650 29.700 -0.044 0.000 0.746 107 E HN 0.564 nan 8.360 nan 0.000 0.466 108 E N -0.064 120.044 120.200 -0.155 0.000 2.028 108 E HA -0.160 4.190 4.350 0.000 0.000 0.190 108 E C 2.052 178.316 176.600 -0.559 0.000 0.984 108 E CA 1.188 57.417 56.400 -0.285 0.000 0.800 108 E CB -0.190 29.369 29.700 -0.234 0.000 0.758 108 E HN 0.100 nan 8.360 nan 0.000 0.448 109 S N 0.172 115.635 115.700 -0.395 0.000 2.419 109 S HA -0.105 4.365 4.470 0.000 0.000 0.235 109 S C 1.838 176.343 174.600 -0.159 0.000 1.019 109 S CA 0.694 58.708 58.200 -0.310 0.000 0.982 109 S CB -0.249 62.873 63.200 -0.131 0.000 0.789 109 S HN 0.392 nan 8.310 nan 0.000 0.490 110 L N 1.075 122.224 121.223 -0.124 0.000 2.131 110 L HA 0.150 4.490 4.340 0.000 0.000 0.206 110 L C 2.208 179.068 176.870 -0.017 0.000 1.087 110 L CA 1.787 56.598 54.840 -0.048 0.000 0.767 110 L CB -1.041 40.994 42.059 -0.039 0.000 0.917 110 L HN 0.254 nan 8.230 nan 0.000 0.441 111 K N -0.342 120.036 120.400 -0.037 0.000 2.147 111 K HA -0.174 4.146 4.320 0.000 0.000 0.205 111 K C 2.011 178.702 176.600 0.152 0.000 1.049 111 K CA 1.588 57.901 56.287 0.045 0.000 0.936 111 K CB -0.292 32.240 32.500 0.054 0.000 0.722 111 K HN 0.536 nan 8.250 nan 0.000 0.446 112 H N -1.490 117.581 119.070 0.002 0.000 2.389 112 H HA -0.001 4.555 4.556 0.000 0.000 0.299 112 H C 1.719 177.049 175.328 0.002 0.000 1.081 112 H CA 0.622 56.671 56.048 0.002 0.000 1.345 112 H CB 0.157 29.920 29.762 0.002 0.000 1.393 112 H HN 0.337 nan 8.280 nan 0.000 0.520 113 A N 0.467 123.363 122.820 0.125 0.000 1.930 113 A HA -0.104 4.216 4.320 0.000 0.000 0.215 113 A C 2.362 179.975 177.584 0.049 0.000 1.176 113 A CA 1.459 53.536 52.037 0.067 0.000 0.632 113 A CB -0.601 18.423 19.000 0.040 0.000 0.819 113 A HN 0.265 nan 8.150 nan 0.000 0.445 114 T N -0.554 114.030 114.554 0.049 0.000 2.746 114 T HA -0.140 4.211 4.350 0.000 0.000 0.267 114 T C 2.067 176.790 174.700 0.038 0.000 1.039 114 T CA 1.559 63.681 62.100 0.037 0.000 1.142 114 T CB -0.215 68.673 68.868 0.033 0.000 0.866 114 T HN 0.593 nan 8.240 nan 0.000 0.444 115 R N 0.629 121.158 120.500 0.050 0.000 2.081 115 R HA -0.006 4.334 4.340 0.000 0.000 0.235 115 R C 2.344 178.658 176.300 0.025 0.000 1.131 115 R CA 1.314 57.435 56.100 0.036 0.000 0.960 115 R CB -0.411 29.910 30.300 0.035 0.000 0.856 115 R HN 0.376 nan 8.270 nan 0.000 0.436 116 I N 0.580 121.166 120.570 0.026 0.000 2.179 116 I HA -0.300 3.870 4.170 0.000 0.000 0.242 116 I C 2.276 178.405 176.117 0.019 0.000 1.088 116 I CA 1.339 62.650 61.300 0.018 0.000 1.357 116 I CB -0.259 37.752 38.000 0.019 0.000 1.051 116 I HN 0.228 nan 8.210 nan 0.000 0.409 117 I N 0.740 121.323 120.570 0.021 0.000 2.127 117 I HA -0.331 3.839 4.170 0.000 0.000 0.241 117 I C 2.085 178.216 176.117 0.024 0.000 1.075 117 I CA 1.490 62.801 61.300 0.019 0.000 1.334 117 I CB -0.582 37.428 38.000 0.017 0.000 1.040 117 I HN 0.249 nan 8.210 nan 0.000 0.405 118 D N 0.384 120.799 120.400 0.026 0.000 2.221 118 D HA -0.231 4.409 4.640 0.000 0.000 0.204 118 D C 1.998 178.317 176.300 0.033 0.000 0.982 118 D CA 1.198 55.215 54.000 0.029 0.000 0.857 118 D CB -0.186 40.630 40.800 0.026 0.000 0.934 118 D HN 0.496 nan 8.370 nan 0.000 0.475 119 E N 0.364 120.581 120.200 0.028 0.000 2.112 119 E HA -0.096 4.254 4.350 0.000 0.000 0.190 119 E C 2.091 178.715 176.600 0.040 0.000 0.979 119 E CA 0.354 56.771 56.400 0.028 0.000 0.814 119 E CB 0.276 29.987 29.700 0.018 0.000 0.762 119 E HN -0.035 nan 8.360 nan 0.000 0.460 120 V N 0.728 120.666 119.914 0.039 0.000 2.332 120 V HA -0.253 3.867 4.120 0.000 0.000 0.248 120 V C 2.406 178.552 176.094 0.087 0.000 1.055 120 V CA 1.470 63.800 62.300 0.049 0.000 1.038 120 V CB -0.288 31.551 31.823 0.027 0.000 0.651 120 V HN 0.212 nan 8.190 nan 0.000 0.450 121 V N -0.270 119.693 119.914 0.082 0.000 2.295 121 V HA -0.238 3.882 4.120 0.000 0.000 0.246 121 V C 2.533 178.715 176.094 0.146 0.000 1.049 121 V CA 2.360 64.736 62.300 0.127 0.000 1.024 121 V CB -0.757 31.118 31.823 0.087 0.000 0.648 121 V HN 0.553 nan 8.190 nan 0.000 0.447 122 S N -0.246 115.504 115.700 0.083 0.000 2.382 122 S HA -0.222 4.248 4.470 0.000 0.000 0.228 122 S C 2.021 176.648 174.600 0.046 0.000 1.027 122 S CA 1.765 59.996 58.200 0.051 0.000 0.991 122 S CB -0.325 62.893 63.200 0.030 0.000 0.823 122 S HN 0.552 nan 8.310 nan 0.000 0.469 123 K N 1.619 122.059 120.400 0.068 0.000 2.057 123 K HA -0.063 4.257 4.320 0.000 0.000 0.207 123 K C 1.667 178.323 176.600 0.092 0.000 1.049 123 K CA 1.331 57.657 56.287 0.064 0.000 0.931 123 K CB -0.731 31.811 32.500 0.071 0.000 0.714 123 K HN 0.311 nan 8.250 nan 0.000 0.440 124 F N 0.889 120.839 119.950 -0.000 0.000 2.146 124 F HA -0.001 4.526 4.527 0.000 0.000 0.298 124 F C 1.508 177.307 175.800 -0.001 0.000 1.096 124 F CA 1.311 59.311 58.000 0.000 0.000 1.275 124 F CB -0.194 38.806 39.000 -0.000 0.000 1.008 124 F HN 0.000 nan 8.300 nan 0.000 0.480 125 L N -0.176 120.933 121.223 -0.191 0.000 2.141 125 L HA -0.184 4.157 4.340 0.000 0.000 0.209 125 L C 2.040 178.768 176.870 -0.237 0.000 1.094 125 L CA 1.297 55.964 54.840 -0.289 0.000 0.763 125 L CB -0.835 41.168 42.059 -0.095 0.000 0.908 125 L HN 0.063 nan 8.230 nan 0.000 0.437 126 D N 0.174 120.492 120.400 -0.137 0.000 2.084 126 D HA -0.178 4.462 4.640 0.000 0.000 0.194 126 D C 1.824 178.050 176.300 -0.124 0.000 0.990 126 D CA 1.179 55.119 54.000 -0.099 0.000 0.826 126 D CB -0.149 40.623 40.800 -0.047 0.000 0.971 126 D HN 0.206 nan 8.370 nan 0.000 0.453 127 D N 0.095 120.417 120.400 -0.130 0.000 2.182 127 D HA -0.123 4.518 4.640 0.000 0.000 0.201 127 D C 2.158 178.349 176.300 -0.181 0.000 0.986 127 D CA 0.264 54.199 54.000 -0.108 0.000 0.847 127 D CB -0.240 40.535 40.800 -0.040 0.000 0.942 127 D HN 0.220 nan 8.370 nan 0.000 0.467 128 L N 0.307 121.314 121.223 -0.359 0.000 2.156 128 L HA 0.002 4.342 4.340 0.000 0.000 0.208 128 L C 2.139 178.890 176.870 -0.200 0.000 1.095 128 L CA 1.340 55.969 54.840 -0.352 0.000 0.770 128 L CB -0.227 41.481 42.059 -0.584 0.000 0.914 128 L HN 0.019 nan 8.230 nan 0.000 0.439 129 G N -0.823 107.872 108.800 -0.176 0.000 2.448 129 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 129 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 129 G C 1.226 176.052 174.900 -0.122 0.000 1.135 129 G CA 0.690 45.713 45.100 -0.129 0.000 0.784 129 G HN 0.376 nan 8.290 nan 0.000 0.543 130 N N 0.800 119.431 118.700 -0.115 0.000 2.058 130 N HA -0.017 4.723 4.740 0.000 0.000 0.191 130 N C 2.491 177.949 175.510 -0.087 0.000 1.037 130 N CA 1.473 54.448 53.050 -0.125 0.000 0.848 130 N CB -0.223 38.236 38.487 -0.047 0.000 1.021 130 N HN 0.234 nan 8.380 nan 0.000 0.422 131 A N 0.622 123.456 122.820 0.023 0.000 1.940 131 A HA -0.200 4.120 4.320 0.000 0.000 0.219 131 A C 2.045 179.649 177.584 0.033 0.000 1.176 131 A CA 1.528 53.626 52.037 0.102 0.000 0.631 131 A CB -0.553 18.465 19.000 0.030 0.000 0.814 131 A HN 0.329 nan 8.150 nan 0.000 0.446 132 K N 0.231 120.606 120.400 -0.042 0.000 2.097 132 K HA -0.132 4.188 4.320 0.000 0.000 0.205 132 K C 2.304 178.868 176.600 -0.060 0.000 1.050 132 K CA 1.660 57.915 56.287 -0.053 0.000 0.938 132 K CB -0.183 32.274 32.500 -0.072 0.000 0.718 132 K HN 0.599 nan 8.250 nan 0.000 0.442 133 S N 0.033 115.667 115.700 -0.110 0.000 2.368 133 S HA -0.166 4.304 4.470 0.000 0.000 0.224 133 S C 1.875 176.405 174.600 -0.116 0.000 1.029 133 S CA 0.704 58.824 58.200 -0.134 0.000 0.988 133 S CB -0.588 62.488 63.200 -0.207 0.000 0.838 133 S HN 0.381 nan 8.310 nan 0.000 0.462 134 H N 2.161 121.199 119.070 -0.053 0.000 2.267 134 H HA 0.002 4.558 4.556 0.000 0.000 0.297 134 H C 2.293 177.570 175.328 -0.085 0.000 1.080 134 H CA 1.882 57.889 56.048 -0.068 0.000 1.278 134 H CB -0.839 28.880 29.762 -0.073 0.000 1.365 134 H HN 0.369 nan 8.280 nan 0.000 0.489 135 L N 0.039 121.299 121.223 0.061 0.000 2.043 135 L HA -0.242 4.098 4.340 0.000 0.000 0.212 135 L C 2.887 179.765 176.870 0.014 0.000 1.075 135 L CA 1.115 55.950 54.840 -0.008 0.000 0.752 135 L CB -0.442 41.602 42.059 -0.024 0.000 0.891 135 L HN 0.243 nan 8.230 nan 0.000 0.432 136 M N -0.954 118.658 119.600 0.019 0.000 2.117 136 M HA -0.196 4.284 4.480 0.000 0.000 0.262 136 M C 2.669 179.024 176.300 0.092 0.000 1.065 136 M CA 1.815 57.157 55.300 0.070 0.000 1.114 136 M CB -0.731 31.887 32.600 0.029 0.000 1.361 136 M HN 0.330 nan 8.290 nan 0.000 0.408 137 S N 0.997 116.717 115.700 0.034 0.000 2.359 137 S HA -0.132 4.338 4.470 0.000 0.000 0.224 137 S C 1.893 176.503 174.600 0.017 0.000 1.035 137 S CA 1.185 59.400 58.200 0.025 0.000 1.018 137 S CB -0.256 62.953 63.200 0.015 0.000 0.876 137 S HN 0.443 nan 8.310 nan 0.000 0.448 138 L N -0.428 120.756 121.223 -0.065 0.000 2.056 138 L HA -0.051 4.289 4.340 0.000 0.000 0.207 138 L C 2.503 179.406 176.870 0.055 0.000 1.078 138 L CA 1.748 56.448 54.840 -0.233 0.000 0.749 138 L CB -0.793 40.870 42.059 -0.660 0.000 0.901 138 L HN 0.398 nan 8.230 nan 0.000 0.433 139 Y N 1.471 121.755 120.300 -0.025 0.000 2.114 139 Y HA -0.316 4.234 4.550 0.000 0.000 0.284 139 Y C 3.014 178.954 175.900 0.066 0.000 1.143 139 Y CA 1.558 59.684 58.100 0.042 0.000 1.135 139 Y CB -0.487 37.981 38.460 0.014 0.000 0.980 139 Y HN 0.266 nan 8.280 nan 0.000 0.499 140 S N 0.054 115.772 115.700 0.030 0.000 2.442 140 S HA -0.161 4.309 4.470 0.000 0.000 0.236 140 S C 2.079 176.654 174.600 -0.041 0.000 1.007 140 S CA 0.819 58.985 58.200 -0.056 0.000 0.965 140 S CB -0.975 62.240 63.200 0.025 0.000 0.773 140 S HN 0.488 nan 8.310 nan 0.000 0.504 141 A N -0.158 122.690 122.820 0.046 0.000 2.168 141 A HA 0.145 4.466 4.320 0.000 0.000 0.215 141 A C 2.091 179.712 177.584 0.062 0.000 1.152 141 A CA 0.963 53.064 52.037 0.107 0.000 0.716 141 A CB -0.963 18.206 19.000 0.283 0.000 0.794 141 A HN 0.714 nan 8.150 nan 0.000 0.465 142 C N -1.976 117.317 119.300 -0.011 0.000 2.508 142 C HA 0.246 4.706 4.460 0.000 0.000 0.303 142 C C 1.800 176.698 174.990 -0.153 0.000 1.496 142 C CA 0.226 59.204 59.018 -0.066 0.000 2.041 142 C CB -0.988 26.732 27.740 -0.035 0.000 2.011 142 C HN 0.484 nan 8.230 nan 0.000 0.655 152 D N 0.954 121.408 120.400 0.089 0.000 2.084 152 D HA -0.163 4.477 4.640 0.000 0.000 0.199 152 D C 1.772 178.148 176.300 0.126 0.000 0.981 152 D CA 1.775 55.836 54.000 0.102 0.000 0.841 152 D CB 0.345 41.182 40.800 0.063 0.000 0.997 152 D HN 0.376 nan 8.370 nan 0.000 0.454 153 Q N 0.674 120.524 119.800 0.083 0.000 2.167 153 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 153 Q C 2.142 178.183 176.000 0.068 0.000 0.970 153 Q CA 0.714 56.555 55.803 0.063 0.000 0.855 153 Q CB -0.304 28.457 28.738 0.039 0.000 0.911 153 Q HN 0.451 nan 8.270 nan 0.000 0.438 154 K N 0.125 120.576 120.400 0.085 0.000 2.002 154 K HA -0.158 4.162 4.320 0.000 0.000 0.209 154 K C 1.996 178.659 176.600 0.106 0.000 1.048 154 K CA 1.009 57.344 56.287 0.080 0.000 0.930 154 K CB -0.278 32.272 32.500 0.084 0.000 0.714 154 K HN 0.069 nan 8.250 nan 0.000 0.438 155 F N 2.461 122.415 119.950 0.007 0.000 2.126 155 F HA -0.237 4.290 4.527 0.000 0.000 0.299 155 F C 2.623 178.424 175.800 0.002 0.000 1.096 155 F CA 2.098 60.103 58.000 0.008 0.000 1.255 155 F CB -0.456 38.554 39.000 0.016 0.000 0.997 155 F HN 0.256 nan 8.300 nan 0.000 0.479 156 Q N -0.259 119.577 119.800 0.060 0.000 2.061 156 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 156 Q C 2.293 178.231 176.000 -0.103 0.000 0.984 156 Q CA 2.355 58.135 55.803 -0.039 0.000 0.846 156 Q CB -0.286 28.465 28.738 0.022 0.000 0.902 156 Q HN 0.421 nan 8.270 nan 0.000 0.421 157 S N 0.606 116.270 115.700 -0.060 0.000 2.359 157 S HA -0.147 4.323 4.470 0.000 0.000 0.224 157 S C 1.896 176.432 174.600 -0.106 0.000 1.035 157 S CA 1.231 59.393 58.200 -0.063 0.000 1.018 157 S CB -0.230 62.952 63.200 -0.029 0.000 0.876 157 S HN 0.383 nan 8.310 nan 0.000 0.448 158 I N 1.454 121.937 120.570 -0.146 0.000 2.163 158 I HA -0.116 4.054 4.170 0.000 0.000 0.243 158 I C 2.335 178.301 176.117 -0.252 0.000 1.085 158 I CA 1.103 62.292 61.300 -0.185 0.000 1.347 158 I CB -1.668 36.203 38.000 -0.216 0.000 1.044 158 I HN 0.152 nan 8.210 nan 0.000 0.408 159 V N 1.163 120.839 119.914 -0.397 0.000 2.332 159 V HA -0.256 3.864 4.120 0.000 0.000 0.248 159 V C 2.583 178.567 176.094 -0.183 0.000 1.055 159 V CA 1.269 63.359 62.300 -0.350 0.000 1.038 159 V CB -0.482 31.088 31.823 -0.422 0.000 0.651 159 V HN 0.248 nan 8.190 nan 0.000 0.450 160 I N 1.310 121.793 120.570 -0.144 0.000 2.248 160 I HA -0.200 3.970 4.170 0.000 0.000 0.248 160 I C 2.461 178.533 176.117 -0.074 0.000 1.107 160 I CA 2.108 63.354 61.300 -0.090 0.000 1.373 160 I CB -1.769 36.189 38.000 -0.070 0.000 1.055 160 I HN 0.436 nan 8.210 nan 0.000 0.418 161 G N -0.245 108.507 108.800 -0.081 0.000 2.848 161 G HA2 -0.061 3.899 3.960 0.000 0.000 0.208 161 G HA3 -0.061 3.899 3.960 0.000 0.000 0.208 161 G C 0.613 175.480 174.900 -0.056 0.000 1.152 161 G CA -0.088 44.975 45.100 -0.061 0.000 0.789 161 G HN 0.346 nan 8.290 nan 0.000 0.531 162 C N 0.916 120.175 119.300 -0.068 0.000 2.405 162 C HA 0.736 5.196 4.460 0.000 0.000 0.365 162 C C 1.194 176.160 174.990 -0.041 0.000 1.233 162 C CA -1.169 57.816 59.018 -0.055 0.000 2.230 162 C CB 0.669 28.369 27.740 -0.066 0.000 2.443 162 C HN 0.565 nan 8.230 nan 0.000 0.556 163 A N 2.083 124.886 122.820 -0.028 0.000 2.520 163 A HA 0.238 4.558 4.320 0.000 0.000 0.235 163 A C 1.170 178.742 177.584 -0.020 0.000 1.065 163 A CA -0.231 51.794 52.037 -0.021 0.000 0.764 163 A CB -0.044 18.948 19.000 -0.014 0.000 1.002 163 A HN 1.022 nan 8.150 nan 0.000 0.502 164 L N 0.996 122.209 121.223 -0.017 0.000 2.043 164 L HA -0.194 4.146 4.340 0.000 0.000 0.212 164 L C 2.262 179.128 176.870 -0.008 0.000 1.075 164 L CA 2.765 57.596 54.840 -0.015 0.000 0.752 164 L CB -0.512 41.540 42.059 -0.012 0.000 0.891 164 L HN 0.933 nan 8.230 nan 0.000 0.432 165 E N -0.362 119.836 120.200 -0.004 0.000 2.171 165 E HA -0.245 4.105 4.350 0.000 0.000 0.197 165 E C 1.717 178.319 176.600 0.004 0.000 0.997 165 E CA 1.705 58.106 56.400 0.002 0.000 0.810 165 E CB -0.223 29.478 29.700 0.002 0.000 0.738 165 E HN 0.568 nan 8.360 nan 0.000 0.467 166 D N -0.537 119.862 120.400 -0.002 0.000 2.249 166 D HA -0.048 4.592 4.640 0.000 0.000 0.205 166 D C 1.693 177.992 176.300 -0.001 0.000 0.962 166 D CA 0.537 54.536 54.000 -0.001 0.000 0.860 166 D CB -0.069 40.726 40.800 -0.009 0.000 0.955 166 D HN 0.343 nan 8.370 nan 0.000 0.505 167 Q N 0.289 120.082 119.800 -0.011 0.000 2.123 167 Q HA -0.042 4.299 4.340 0.000 0.000 0.199 167 Q C 1.902 177.911 176.000 0.015 0.000 0.966 167 Q CA 0.859 56.653 55.803 -0.016 0.000 0.845 167 Q CB 0.152 28.871 28.738 -0.032 0.000 0.907 167 Q HN 0.214 nan 8.270 nan 0.000 0.439 168 K N 0.684 121.095 120.400 0.019 0.000 2.103 168 K HA -0.088 4.233 4.320 0.000 0.000 0.204 168 K C 1.973 178.603 176.600 0.050 0.000 1.052 168 K CA 0.791 57.099 56.287 0.035 0.000 0.945 168 K CB 0.045 32.561 32.500 0.026 0.000 0.722 168 K HN 0.043 nan 8.250 nan 0.000 0.443 169 K N 0.895 121.320 120.400 0.040 0.000 2.057 169 K HA -0.104 4.216 4.320 0.000 0.000 0.207 169 K C 2.078 178.719 176.600 0.069 0.000 1.049 169 K CA 1.285 57.600 56.287 0.046 0.000 0.931 169 K CB -0.117 32.403 32.500 0.034 0.000 0.714 169 K HN 0.096 nan 8.250 nan 0.000 0.440 170 I N 0.942 121.560 120.570 0.079 0.000 2.202 170 I HA -0.285 3.885 4.170 0.000 0.000 0.242 170 I C 2.521 178.742 176.117 0.173 0.000 1.091 170 I CA 1.156 62.534 61.300 0.129 0.000 1.368 170 I CB -0.205 37.870 38.000 0.125 0.000 1.058 170 I HN 0.139 nan 8.210 nan 0.000 0.410 171 K N 0.952 121.447 120.400 0.157 0.000 2.032 171 K HA -0.268 4.052 4.320 0.000 0.000 0.209 171 K C 2.367 179.102 176.600 0.225 0.000 1.048 171 K CA 1.649 58.067 56.287 0.218 0.000 0.927 171 K CB -0.041 32.547 32.500 0.148 0.000 0.712 171 K HN -0.019 nan 8.250 nan 0.000 0.441 172 R N 1.144 121.727 120.500 0.139 0.000 2.096 172 R HA -0.068 4.272 4.340 0.000 0.000 0.235 172 R C 2.196 178.536 176.300 0.067 0.000 1.127 172 R CA 1.549 57.705 56.100 0.095 0.000 0.968 172 R CB -0.328 30.011 30.300 0.066 0.000 0.861 172 R HN 0.162 nan 8.270 nan 0.000 0.440 173 R N -0.485 120.060 120.500 0.076 0.000 2.092 173 R HA -0.085 4.255 4.340 0.000 0.000 0.231 173 R C 1.618 177.941 176.300 0.038 0.000 1.119 173 R CA 1.254 57.386 56.100 0.054 0.000 0.970 173 R CB -0.227 30.112 30.300 0.065 0.000 0.864 173 R HN 0.191 nan 8.270 nan 0.000 0.440 174 L N 1.498 122.764 121.223 0.072 0.000 2.056 174 L HA -0.122 4.218 4.340 0.000 0.000 0.207 174 L C 2.004 178.813 176.870 -0.101 0.000 1.078 174 L CA 1.723 56.583 54.840 0.033 0.000 0.749 174 L CB -0.798 41.366 42.059 0.174 0.000 0.901 174 L HN 0.223 nan 8.230 nan 0.000 0.433 175 E N -1.282 118.850 120.200 -0.114 0.000 2.031 175 E HA -0.207 4.143 4.350 0.000 0.000 0.193 175 E C 1.967 178.488 176.600 -0.131 0.000 0.994 175 E CA 1.839 58.103 56.400 -0.227 0.000 0.800 175 E CB -0.292 29.343 29.700 -0.107 0.000 0.752 175 E HN 0.443 nan 8.360 nan 0.000 0.447 176 T N 2.014 116.532 114.554 -0.059 0.000 2.665 176 T HA -0.169 4.181 4.350 0.000 0.000 0.268 176 T C 2.017 176.691 174.700 -0.044 0.000 1.035 176 T CA 1.039 63.117 62.100 -0.038 0.000 1.151 176 T CB -0.316 68.545 68.868 -0.011 0.000 0.862 176 T HN 0.077 nan 8.240 nan 0.000 0.438 177 L N 0.223 121.420 121.223 -0.043 0.000 2.131 177 L HA -0.050 4.290 4.340 0.000 0.000 0.210 177 L C 2.427 179.262 176.870 -0.058 0.000 1.092 177 L CA 0.983 55.800 54.840 -0.039 0.000 0.759 177 L CB -0.512 41.530 42.059 -0.028 0.000 0.903 177 L HN 0.265 nan 8.230 nan 0.000 0.435 178 L N -0.981 120.183 121.223 -0.098 0.000 2.141 178 L HA -0.162 4.178 4.340 0.000 0.000 0.209 178 L C 2.757 179.576 176.870 -0.084 0.000 1.094 178 L CA 1.035 55.808 54.840 -0.111 0.000 0.763 178 L CB -0.353 41.591 42.059 -0.191 0.000 0.908 178 L HN 0.178 nan 8.230 nan 0.000 0.437 179 R N -0.404 120.050 120.500 -0.076 0.000 2.090 179 R HA -0.093 4.247 4.340 0.000 0.000 0.228 179 R C 2.087 178.367 176.300 -0.033 0.000 1.110 179 R CA 1.090 57.159 56.100 -0.051 0.000 0.973 179 R CB -0.232 30.043 30.300 -0.043 0.000 0.869 179 R HN 0.352 nan 8.270 nan 0.000 0.440 180 N N 1.200 119.883 118.700 -0.028 0.000 2.043 180 N HA -0.185 4.555 4.740 0.000 0.000 0.193 180 N C 1.730 177.236 175.510 -0.007 0.000 1.037 180 N CA 1.173 54.215 53.050 -0.012 0.000 0.851 180 N CB -0.244 38.238 38.487 -0.008 0.000 1.027 180 N HN 0.166 nan 8.380 nan 0.000 0.422 181 I N 0.545 121.105 120.570 -0.017 0.000 2.361 181 I HA -0.256 3.914 4.170 0.000 0.000 0.251 181 I C 1.566 177.669 176.117 -0.024 0.000 1.133 181 I CA 1.302 62.591 61.300 -0.018 0.000 1.413 181 I CB -0.051 37.928 38.000 -0.034 0.000 1.073 181 I HN 0.081 nan 8.210 nan 0.000 0.424 182 D N 0.324 120.706 120.400 -0.029 0.000 2.219 182 D HA -0.187 4.453 4.640 0.000 0.000 0.205 182 D C 1.821 178.115 176.300 -0.010 0.000 0.970 182 D CA 1.082 55.065 54.000 -0.027 0.000 0.851 182 D CB 0.027 40.808 40.800 -0.033 0.000 0.943 182 D HN 0.258 nan 8.370 nan 0.000 0.488 183 N N -0.545 118.154 118.700 -0.003 0.000 2.354 183 N HA -0.026 4.714 4.740 0.000 0.000 0.179 183 N C 1.623 177.150 175.510 0.029 0.000 1.021 183 N CA 0.393 53.449 53.050 0.009 0.000 0.887 183 N CB 0.061 38.552 38.487 0.007 0.000 0.974 183 N HN 0.075 nan 8.380 nan 0.000 0.437 184 S N 0.742 116.465 115.700 0.039 0.000 2.383 184 S HA -0.124 4.346 4.470 0.000 0.000 0.227 184 S C 1.504 176.167 174.600 0.105 0.000 1.026 184 S CA 0.987 59.239 58.200 0.087 0.000 0.981 184 S CB -0.106 63.156 63.200 0.104 0.000 0.818 184 S HN 0.390 nan 8.310 nan 0.000 0.472 185 D N 1.358 121.783 120.400 0.041 0.000 2.091 185 D HA -0.096 4.544 4.640 0.000 0.000 0.199 185 D C 1.942 178.265 176.300 0.039 0.000 0.980 185 D CA 1.165 55.176 54.000 0.020 0.000 0.831 185 D CB -0.167 40.615 40.800 -0.029 0.000 0.987 185 D HN 0.270 nan 8.370 nan 0.000 0.460 186 K N -0.132 120.283 120.400 0.025 0.000 2.211 186 K HA -0.103 4.217 4.320 0.000 0.000 0.204 186 K C 1.794 178.415 176.600 0.034 0.000 1.047 186 K CA 1.172 57.473 56.287 0.022 0.000 0.935 186 K CB -0.187 32.321 32.500 0.012 0.000 0.728 186 K HN 0.153 nan 8.250 nan 0.000 0.452 187 A N 0.952 123.802 122.820 0.049 0.000 2.121 187 A HA 0.027 4.347 4.320 0.000 0.000 0.218 187 A C 0.749 178.369 177.584 0.059 0.000 1.154 187 A CA 0.424 52.491 52.037 0.050 0.000 0.679 187 A CB -0.077 18.957 19.000 0.056 0.000 0.795 187 A HN 0.213 nan 8.150 nan 0.000 0.458 188 I N 1.492 122.113 120.570 0.085 0.000 2.287 188 I HA 0.221 4.391 4.170 0.000 0.000 0.290 188 I C 0.101 176.253 176.117 0.058 0.000 1.069 188 I CA 0.154 61.509 61.300 0.091 0.000 1.237 188 I CB 0.079 38.178 38.000 0.164 0.000 1.418 188 I HN 0.251 nan 8.210 nan 0.000 0.481 189 K N 0.000 120.423 120.400 0.039 0.000 2.780 189 K HA 0.000 4.320 4.320 0.000 0.000 0.191 189 K CA 0.000 56.303 56.287 0.027 0.000 0.838 189 K CB 0.000 32.511 32.500 0.019 0.000 1.064 189 K HN 0.000 nan 8.250 nan 0.000 0.543