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 1fze_1_A DATA FIRST_RESID 114 DATA SEQUENCE DLRSRIEVLK RKVIEKVQHI QLLQKNVRAQ LVDMKRLEVD IDIKIRSCRG DATA SEQUENCE SCSRALAREV DLKDYEDQQK QLEQVIAKDL L 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 114 D HA 0.000 nan 4.640 nan 0.000 0.175 114 D C 0.000 176.300 176.300 0.001 0.000 2.045 114 D CA 0.000 54.000 54.000 0.000 0.000 0.868 114 D CB 0.000 40.800 40.800 0.000 0.000 0.688 115 L N 4.476 125.700 121.223 0.001 0.000 2.594 115 L HA 0.426 4.767 4.340 0.001 0.000 0.245 115 L C 1.654 178.525 176.870 0.001 0.000 1.460 115 L CA -0.618 54.223 54.840 0.001 0.000 0.865 115 L CB 0.749 42.809 42.059 0.001 0.000 1.131 115 L HN 0.366 nan 8.230 nan 0.000 0.506 116 R N 0.145 120.646 120.500 0.000 0.000 2.082 116 R HA -0.121 4.220 4.340 0.001 0.000 0.228 116 R C 1.956 178.256 176.300 0.000 0.000 1.140 116 R CA 2.082 58.182 56.100 0.000 0.000 0.920 116 R CB 0.035 30.335 30.300 0.000 0.000 0.828 116 R HN 0.437 nan 8.270 nan 0.000 0.430 117 S N 0.667 116.368 115.700 0.001 0.000 2.368 117 S HA -0.175 4.296 4.470 0.001 0.000 0.226 117 S C 1.906 176.507 174.600 0.001 0.000 1.044 117 S CA 1.398 59.599 58.200 0.001 0.000 1.062 117 S CB -0.323 62.878 63.200 0.001 0.000 0.931 117 S HN 0.314 nan 8.310 nan 0.000 0.440 118 R N 0.933 121.434 120.500 0.001 0.000 2.112 118 R HA -0.053 4.288 4.340 0.001 0.000 0.242 118 R C 2.196 178.497 176.300 0.002 0.000 1.137 118 R CA 1.442 57.543 56.100 0.002 0.000 0.944 118 R CB -1.245 29.056 30.300 0.002 0.000 0.857 118 R HN 0.486 nan 8.270 nan 0.000 0.435 119 I N 0.286 120.856 120.570 0.001 0.000 2.353 119 I HA -0.170 4.001 4.170 0.001 0.000 0.248 119 I C 2.470 178.587 176.117 0.000 0.000 1.119 119 I CA 0.787 62.088 61.300 0.001 0.000 1.417 119 I CB -0.334 37.667 38.000 0.001 0.000 1.078 119 I HN 0.272 nan 8.210 nan 0.000 0.421 120 E N 0.910 121.110 120.200 0.000 0.000 2.130 120 E HA -0.228 4.123 4.350 0.001 0.000 0.196 120 E C 2.117 178.717 176.600 -0.001 0.000 0.998 120 E CA 2.077 58.477 56.400 -0.001 0.000 0.806 120 E CB 0.164 29.863 29.700 -0.000 0.000 0.738 120 E HN 0.477 nan 8.360 nan 0.000 0.459 121 V N -1.075 118.839 119.914 0.001 0.000 3.174 121 V HA -0.027 4.094 4.120 0.001 0.000 0.254 121 V C 2.161 178.256 176.094 0.002 0.000 1.120 121 V CA 0.460 62.760 62.300 0.001 0.000 1.114 121 V CB -0.088 31.736 31.823 0.002 0.000 0.756 121 V HN 0.252 nan 8.190 nan 0.000 0.467 122 L N 1.207 122.431 121.223 0.002 0.000 1.988 122 L HA -0.121 4.220 4.340 0.001 0.000 0.207 122 L C 2.513 179.384 176.870 0.002 0.000 1.071 122 L CA 2.860 57.701 54.840 0.003 0.000 0.744 122 L CB -0.949 41.112 42.059 0.003 0.000 0.893 122 L HN 0.466 nan 8.230 nan 0.000 0.433 123 K N -0.282 120.118 120.400 -0.000 0.000 2.113 123 K HA -0.294 4.027 4.320 0.001 0.000 0.208 123 K C 2.219 178.815 176.600 -0.005 0.000 1.047 123 K CA 1.823 58.109 56.287 -0.003 0.000 0.928 123 K CB -0.085 32.413 32.500 -0.003 0.000 0.716 123 K HN 0.141 nan 8.250 nan 0.000 0.446 124 R N 1.254 121.751 120.500 -0.005 0.000 2.080 124 R HA -0.096 4.245 4.340 0.001 0.000 0.236 124 R C 1.911 178.206 176.300 -0.009 0.000 1.137 124 R CA 1.806 57.901 56.100 -0.008 0.000 0.943 124 R CB -0.162 30.135 30.300 -0.005 0.000 0.846 124 R HN 0.062 nan 8.270 nan 0.000 0.431 125 K N -0.099 120.301 120.400 -0.001 0.000 2.148 125 K HA -0.027 4.294 4.320 0.001 0.000 0.204 125 K C 2.076 178.679 176.600 0.005 0.000 1.050 125 K CA 1.180 57.470 56.287 0.006 0.000 0.942 125 K CB -0.469 32.039 32.500 0.014 0.000 0.724 125 K HN 0.123 nan 8.250 nan 0.000 0.446 126 V N 2.049 121.965 119.914 0.002 0.000 2.261 126 V HA -0.239 3.882 4.120 0.001 0.000 0.246 126 V C 2.366 178.453 176.094 -0.011 0.000 1.047 126 V CA 1.562 63.864 62.300 0.002 0.000 1.015 126 V CB -0.415 31.408 31.823 0.001 0.000 0.642 126 V HN 0.192 nan 8.190 nan 0.000 0.446 127 I N 0.005 120.562 120.570 -0.022 0.000 2.194 127 I HA -0.322 3.849 4.170 0.001 0.000 0.246 127 I C 2.600 178.670 176.117 -0.078 0.000 1.093 127 I CA 2.139 63.415 61.300 -0.040 0.000 1.355 127 I CB -0.482 37.497 38.000 -0.036 0.000 1.046 127 I HN 0.458 nan 8.210 nan 0.000 0.413 128 E N 1.261 121.411 120.200 -0.083 0.000 2.130 128 E HA -0.262 4.089 4.350 0.001 0.000 0.196 128 E C 2.043 178.489 176.600 -0.257 0.000 0.998 128 E CA 1.293 57.593 56.400 -0.167 0.000 0.806 128 E CB 0.195 29.854 29.700 -0.069 0.000 0.738 128 E HN 0.304 nan 8.360 nan 0.000 0.459 129 K N 0.105 120.477 120.400 -0.048 0.000 2.062 129 K HA -0.045 4.276 4.320 0.001 0.000 0.205 129 K C 2.207 178.816 176.600 0.014 0.000 1.051 129 K CA 0.787 57.118 56.287 0.073 0.000 0.941 129 K CB -0.551 32.000 32.500 0.085 0.000 0.719 129 K HN 0.117 nan 8.250 nan 0.000 0.440 130 V N 2.086 121.984 119.914 -0.025 0.000 2.594 130 V HA -0.225 3.896 4.120 0.001 0.000 0.253 130 V C 2.342 178.408 176.094 -0.046 0.000 1.069 130 V CA 1.557 63.845 62.300 -0.020 0.000 1.082 130 V CB -0.561 31.249 31.823 -0.022 0.000 0.680 130 V HN 0.354 nan 8.190 nan 0.000 0.469 131 Q N -1.111 118.614 119.800 -0.125 0.000 2.119 131 Q HA -0.164 4.176 4.340 0.001 0.000 0.201 131 Q C 2.295 178.218 176.000 -0.129 0.000 0.972 131 Q CA 1.343 57.051 55.803 -0.158 0.000 0.847 131 Q CB -0.173 28.418 28.738 -0.245 0.000 0.903 131 Q HN 0.706 nan 8.270 nan 0.000 0.433 132 H N 0.254 119.325 119.070 0.002 0.000 2.389 132 H HA -0.048 4.508 4.556 0.001 0.000 0.299 132 H C 2.083 177.413 175.328 0.002 0.000 1.081 132 H CA 1.011 57.061 56.048 0.002 0.000 1.345 132 H CB -0.046 29.717 29.762 0.002 0.000 1.393 132 H HN 0.254 nan 8.280 nan 0.000 0.520 133 I N 1.173 121.809 120.570 0.109 0.000 2.163 133 I HA -0.296 3.875 4.170 0.001 0.000 0.240 133 I C 2.680 178.820 176.117 0.038 0.000 1.081 133 I CA 1.413 62.751 61.300 0.062 0.000 1.353 133 I CB -0.242 37.783 38.000 0.042 0.000 1.054 133 I HN 0.230 nan 8.210 nan 0.000 0.407 134 Q N 1.212 121.025 119.800 0.021 0.000 2.135 134 Q HA -0.227 4.114 4.340 0.001 0.000 0.204 134 Q C 2.166 178.176 176.000 0.017 0.000 0.981 134 Q CA 1.739 57.549 55.803 0.011 0.000 0.856 134 Q CB -0.886 27.851 28.738 -0.003 0.000 0.902 134 Q HN 0.470 nan 8.270 nan 0.000 0.425 135 L N 0.130 121.369 121.223 0.026 0.000 2.027 135 L HA -0.043 4.298 4.340 0.001 0.000 0.206 135 L C 2.095 178.986 176.870 0.035 0.000 1.074 135 L CA 1.639 56.499 54.840 0.033 0.000 0.745 135 L CB -0.664 41.426 42.059 0.052 0.000 0.898 135 L HN 0.444 nan 8.230 nan 0.000 0.433 136 L N -0.156 121.092 121.223 0.043 0.000 2.079 136 L HA -0.269 4.072 4.340 0.001 0.000 0.210 136 L C 2.797 179.682 176.870 0.025 0.000 1.081 136 L CA 1.296 56.156 54.840 0.034 0.000 0.752 136 L CB -0.365 41.715 42.059 0.035 0.000 0.896 136 L HN 0.438 nan 8.230 nan 0.000 0.433 137 Q N -0.220 119.594 119.800 0.023 0.000 2.061 137 Q HA -0.228 4.113 4.340 0.001 0.000 0.204 137 Q C 2.211 178.222 176.000 0.018 0.000 0.984 137 Q CA 1.390 57.204 55.803 0.019 0.000 0.846 137 Q CB -0.095 28.653 28.738 0.016 0.000 0.902 137 Q HN 0.376 nan 8.270 nan 0.000 0.421 138 K N 0.716 121.126 120.400 0.018 0.000 2.057 138 K HA -0.097 4.224 4.320 0.001 0.000 0.207 138 K C 1.655 178.266 176.600 0.017 0.000 1.049 138 K CA 0.989 57.286 56.287 0.016 0.000 0.931 138 K CB -0.530 31.979 32.500 0.014 0.000 0.714 138 K HN 0.215 nan 8.250 nan 0.000 0.440 139 N N 0.889 119.600 118.700 0.019 0.000 2.166 139 N HA -0.112 4.629 4.740 0.001 0.000 0.186 139 N C 1.954 177.476 175.510 0.020 0.000 1.019 139 N CA 0.879 53.940 53.050 0.019 0.000 0.856 139 N CB -0.312 38.186 38.487 0.020 0.000 0.993 139 N HN -0.052 nan 8.380 nan 0.000 0.426 140 V N 1.301 121.228 119.914 0.021 0.000 2.379 140 V HA -0.158 3.963 4.120 0.001 0.000 0.245 140 V C 2.474 178.585 176.094 0.029 0.000 1.044 140 V CA 1.196 63.511 62.300 0.025 0.000 1.036 140 V CB -0.423 31.414 31.823 0.023 0.000 0.664 140 V HN 0.188 nan 8.190 nan 0.000 0.453 141 R N 1.639 122.154 120.500 0.025 0.000 2.136 141 R HA -0.247 4.094 4.340 0.001 0.000 0.242 141 R C 2.119 178.433 176.300 0.025 0.000 1.131 141 R CA 2.510 58.625 56.100 0.025 0.000 0.937 141 R CB -1.156 29.155 30.300 0.019 0.000 0.863 141 R HN 0.430 nan 8.270 nan 0.000 0.435 142 A N -0.073 122.759 122.820 0.019 0.000 1.898 142 A HA -0.195 4.126 4.320 0.001 0.000 0.216 142 A C 2.213 179.808 177.584 0.019 0.000 1.181 142 A CA 1.599 53.645 52.037 0.015 0.000 0.620 142 A CB -0.691 18.316 19.000 0.012 0.000 0.819 142 A HN 0.639 nan 8.150 nan 0.000 0.442 143 Q N -1.115 118.699 119.800 0.025 0.000 2.170 143 Q HA -0.167 4.174 4.340 0.001 0.000 0.203 143 Q C 1.933 177.961 176.000 0.047 0.000 0.976 143 Q CA 1.429 57.251 55.803 0.031 0.000 0.858 143 Q CB -0.172 28.585 28.738 0.032 0.000 0.907 143 Q HN 0.529 nan 8.270 nan 0.000 0.433 144 L N -0.361 120.897 121.223 0.057 0.000 2.056 144 L HA -0.142 4.198 4.340 0.001 0.000 0.207 144 L C 2.151 179.057 176.870 0.061 0.000 1.078 144 L CA 1.304 56.202 54.840 0.095 0.000 0.749 144 L CB -0.493 41.621 42.059 0.091 0.000 0.901 144 L HN 0.053 nan 8.230 nan 0.000 0.433 145 V N -0.489 119.439 119.914 0.024 0.000 2.343 145 V HA -0.278 3.843 4.120 0.001 0.000 0.247 145 V C 2.312 178.385 176.094 -0.036 0.000 1.051 145 V CA 1.853 64.146 62.300 -0.012 0.000 1.036 145 V CB -0.696 31.124 31.823 -0.006 0.000 0.654 145 V HN 0.474 nan 8.190 nan 0.000 0.451 146 D N -0.416 119.975 120.400 -0.015 0.000 2.104 146 D HA -0.181 4.460 4.640 0.001 0.000 0.194 146 D C 2.166 178.443 176.300 -0.038 0.000 0.994 146 D CA 1.412 55.400 54.000 -0.020 0.000 0.830 146 D CB -0.106 40.693 40.800 -0.001 0.000 0.959 146 D HN 0.144 nan 8.370 nan 0.000 0.452 147 M N 0.302 119.891 119.600 -0.019 0.000 2.086 147 M HA -0.117 4.364 4.480 0.001 0.000 0.261 147 M C 2.194 178.353 176.300 -0.234 0.000 1.067 147 M CA 1.189 56.475 55.300 -0.023 0.000 1.116 147 M CB -0.972 31.718 32.600 0.150 0.000 1.348 147 M HN 0.062 nan 8.290 nan 0.000 0.407 148 K N 0.183 120.359 120.400 -0.373 0.000 2.015 148 K HA -0.209 4.111 4.320 0.001 0.000 0.216 148 K C 2.100 178.493 176.600 -0.345 0.000 1.052 148 K CA 1.830 57.749 56.287 -0.613 0.000 0.937 148 K CB -0.043 32.241 32.500 -0.360 0.000 0.719 148 K HN 0.235 nan 8.250 nan 0.000 0.446 149 R N 0.475 120.861 120.500 -0.190 0.000 2.091 149 R HA -0.130 4.211 4.340 0.001 0.000 0.238 149 R C 2.524 178.764 176.300 -0.101 0.000 1.136 149 R CA 1.554 57.583 56.100 -0.119 0.000 0.959 149 R CB -0.471 29.784 30.300 -0.075 0.000 0.856 149 R HN 0.294 nan 8.270 nan 0.000 0.437 150 L N 0.810 121.978 121.223 -0.093 0.000 1.989 150 L HA -0.247 4.093 4.340 0.001 0.000 0.211 150 L C 2.528 179.361 176.870 -0.061 0.000 1.071 150 L CA 1.701 56.506 54.840 -0.058 0.000 0.749 150 L CB -0.310 41.728 42.059 -0.034 0.000 0.890 150 L HN 0.170 nan 8.230 nan 0.000 0.431 151 E N -0.406 119.736 120.200 -0.097 0.000 2.086 151 E HA -0.237 4.114 4.350 0.001 0.000 0.200 151 E C 1.874 178.437 176.600 -0.062 0.000 1.012 151 E CA 2.268 58.625 56.400 -0.071 0.000 0.812 151 E CB -0.307 29.299 29.700 -0.157 0.000 0.743 151 E HN 0.355 nan 8.360 nan 0.000 0.453 152 V N 0.675 120.531 119.914 -0.097 0.000 2.270 152 V HA -0.245 3.876 4.120 0.001 0.000 0.245 152 V C 2.206 178.276 176.094 -0.041 0.000 1.043 152 V CA 2.119 64.380 62.300 -0.065 0.000 1.014 152 V CB -0.914 30.863 31.823 -0.077 0.000 0.645 152 V HN 0.387 nan 8.190 nan 0.000 0.447 153 D N 0.214 120.588 120.400 -0.043 0.000 2.149 153 D HA -0.228 4.413 4.640 0.001 0.000 0.194 153 D C 1.897 178.186 176.300 -0.018 0.000 1.001 153 D CA 1.940 55.923 54.000 -0.028 0.000 0.849 153 D CB -0.215 40.568 40.800 -0.028 0.000 0.939 153 D HN 0.473 nan 8.370 nan 0.000 0.449 154 I N -0.120 120.440 120.570 -0.016 0.000 2.252 154 I HA -0.192 3.978 4.170 0.001 0.000 0.245 154 I C 2.082 178.196 176.117 -0.004 0.000 1.102 154 I CA 1.292 62.588 61.300 -0.007 0.000 1.385 154 I CB -0.418 37.581 38.000 -0.000 0.000 1.064 154 I HN 0.087 nan 8.210 nan 0.000 0.414 155 D N 1.510 121.907 120.400 -0.005 0.000 2.123 155 D HA -0.199 4.442 4.640 0.001 0.000 0.196 155 D C 2.116 178.414 176.300 -0.003 0.000 0.992 155 D CA 1.572 55.571 54.000 -0.002 0.000 0.833 155 D CB -0.036 40.762 40.800 -0.003 0.000 0.954 155 D HN 0.314 nan 8.370 nan 0.000 0.455 156 I N -0.109 120.457 120.570 -0.008 0.000 2.252 156 I HA -0.199 3.972 4.170 0.001 0.000 0.245 156 I C 2.324 178.437 176.117 -0.005 0.000 1.102 156 I CA 0.746 62.041 61.300 -0.007 0.000 1.385 156 I CB -0.250 37.743 38.000 -0.010 0.000 1.064 156 I HN -0.021 nan 8.210 nan 0.000 0.414 157 K N 1.049 121.446 120.400 -0.005 0.000 2.063 157 K HA -0.102 4.219 4.320 0.001 0.000 0.208 157 K C 2.019 178.618 176.600 -0.001 0.000 1.048 157 K CA 1.522 57.807 56.287 -0.003 0.000 0.928 157 K CB -0.537 31.961 32.500 -0.004 0.000 0.713 157 K HN 0.377 nan 8.250 nan 0.000 0.442 158 I N 1.555 122.125 120.570 -0.000 0.000 2.226 158 I HA -0.283 3.888 4.170 0.001 0.000 0.245 158 I C 2.634 178.752 176.117 0.001 0.000 1.100 158 I CA 1.272 62.572 61.300 0.001 0.000 1.374 158 I CB -0.337 37.665 38.000 0.003 0.000 1.057 158 I HN 0.229 nan 8.210 nan 0.000 0.413 159 R N 1.226 121.726 120.500 0.000 0.000 2.092 159 R HA -0.115 4.226 4.340 0.001 0.000 0.231 159 R C 2.191 178.491 176.300 -0.000 0.000 1.119 159 R CA 1.692 57.792 56.100 0.000 0.000 0.970 159 R CB -1.003 29.297 30.300 0.000 0.000 0.864 159 R HN 0.368 nan 8.270 nan 0.000 0.440 160 S N -0.207 115.492 115.700 -0.001 0.000 2.547 160 S HA -0.088 4.383 4.470 0.001 0.000 0.235 160 S C 1.874 176.473 174.600 -0.001 0.000 0.980 160 S CA 0.660 58.859 58.200 -0.001 0.000 0.941 160 S CB -0.301 62.898 63.200 -0.002 0.000 0.763 160 S HN 0.498 nan 8.310 nan 0.000 0.532 161 C N 1.275 120.575 119.300 -0.000 0.000 2.533 161 C HA 0.344 4.805 4.460 0.001 0.000 0.272 161 C C 2.783 177.773 174.990 0.001 0.000 1.371 161 C CA 0.101 59.119 59.018 0.000 0.000 1.758 161 C CB -1.273 26.467 27.740 0.001 0.000 1.972 161 C HN 0.756 nan 8.230 nan 0.000 0.522 162 R N 0.662 121.162 120.500 0.001 0.000 2.127 162 R HA -0.092 4.249 4.340 0.001 0.000 0.238 162 R C 1.728 178.029 176.300 0.001 0.000 1.134 162 R CA 1.817 57.918 56.100 0.001 0.000 0.975 162 R CB -0.521 29.780 30.300 0.001 0.000 0.865 162 R HN 0.543 nan 8.270 nan 0.000 0.447 163 G N -1.580 107.221 108.800 0.000 0.000 3.379 163 G HA2 0.091 4.052 3.960 0.001 0.000 0.253 163 G HA3 0.091 4.052 3.960 0.001 0.000 0.253 163 G C 0.166 175.066 174.900 0.000 0.000 1.262 163 G CA 0.005 45.105 45.100 0.000 0.000 0.959 163 G HN 0.319 nan 8.290 nan 0.000 0.524 164 S N -1.541 114.159 115.700 0.000 0.000 3.102 164 S HA 0.093 4.564 4.470 0.001 0.000 0.265 164 S C 0.655 175.255 174.600 0.000 0.000 1.072 164 S CA -0.137 58.063 58.200 0.000 0.000 0.946 164 S CB 0.484 63.684 63.200 0.000 0.000 0.901 164 S HN 0.338 nan 8.310 nan 0.000 0.437 165 C N 3.124 122.424 119.300 0.001 0.000 2.351 165 C HA 0.580 5.041 4.460 0.001 0.000 0.359 165 C C 2.392 177.382 174.990 0.001 0.000 1.193 165 C CA -0.132 58.886 59.018 0.001 0.000 2.270 165 C CB 1.094 28.834 27.740 0.001 0.000 2.369 165 C HN 0.679 nan 8.230 nan 0.000 0.553 166 S N 0.731 116.431 115.700 0.001 0.000 2.392 166 S HA -0.189 4.282 4.470 0.001 0.000 0.232 166 S C 0.692 175.293 174.600 0.001 0.000 1.041 166 S CA 1.330 59.531 58.200 0.001 0.000 1.026 166 S CB -0.064 63.137 63.200 0.001 0.000 0.845 166 S HN 0.847 nan 8.310 nan 0.000 0.465 167 R N -0.220 120.281 120.500 0.001 0.000 2.680 167 R HA 0.641 4.982 4.340 0.001 0.000 0.269 167 R C -1.553 174.748 176.300 0.002 0.000 1.026 167 R CA -0.181 55.920 56.100 0.002 0.000 0.889 167 R CB 1.625 31.926 30.300 0.002 0.000 1.241 167 R HN 0.293 nan 8.270 nan 0.000 0.463 168 A N 2.895 125.717 122.820 0.002 0.000 2.288 168 A HA 0.585 4.906 4.320 0.001 0.000 0.328 168 A C -1.084 176.502 177.584 0.003 0.000 1.123 168 A CA -0.758 51.280 52.037 0.003 0.000 0.861 168 A CB 1.020 20.022 19.000 0.002 0.000 1.272 168 A HN 0.644 nan 8.150 nan 0.000 0.490 169 L N 0.935 122.161 121.223 0.004 0.000 2.292 169 L HA 0.512 4.853 4.340 0.001 0.000 0.284 169 L C 0.777 177.651 176.870 0.006 0.000 1.065 169 L CA -0.396 54.447 54.840 0.005 0.000 0.806 169 L CB 1.457 43.520 42.059 0.006 0.000 1.175 169 L HN 0.768 nan 8.230 nan 0.000 0.431 170 A N 5.454 128.277 122.820 0.006 0.000 3.077 170 A HA 0.262 4.583 4.320 0.001 0.000 0.255 170 A C 0.195 177.783 177.584 0.008 0.000 1.728 170 A CA -0.463 51.578 52.037 0.006 0.000 1.383 170 A CB -0.782 18.221 19.000 0.005 0.000 1.097 170 A HN 0.763 nan 8.150 nan 0.000 0.634 171 R N -0.652 119.853 120.500 0.009 0.000 2.674 171 R HA 0.817 5.158 4.340 0.001 0.000 0.266 171 R C -0.889 175.420 176.300 0.014 0.000 1.016 171 R CA -0.603 55.504 56.100 0.012 0.000 1.062 171 R CB 0.670 30.979 30.300 0.014 0.000 1.142 171 R HN 0.211 nan 8.270 nan 0.000 0.517 172 E N 0.314 120.525 120.200 0.019 0.000 2.339 172 E HA 0.572 4.923 4.350 0.001 0.000 0.262 172 E C -1.226 175.394 176.600 0.033 0.000 0.934 172 E CA -1.072 55.341 56.400 0.022 0.000 0.802 172 E CB 2.298 32.010 29.700 0.020 0.000 1.275 172 E HN 0.343 nan 8.360 nan 0.000 0.427 173 V N 0.682 120.619 119.914 0.039 0.000 2.577 173 V HA 0.280 4.401 4.120 0.001 0.000 0.303 173 V C -1.087 175.051 176.094 0.074 0.000 1.042 173 V CA -0.803 61.534 62.300 0.061 0.000 0.872 173 V CB 1.881 33.732 31.823 0.046 0.000 0.998 173 V HN 0.677 nan 8.190 nan 0.000 0.423 174 D N 3.508 123.975 120.400 0.111 0.000 2.557 174 D HA 0.389 5.029 4.640 0.001 0.000 0.236 174 D C 1.192 177.602 176.300 0.183 0.000 1.154 174 D CA -0.111 53.950 54.000 0.102 0.000 0.985 174 D CB 0.493 41.323 40.800 0.051 0.000 1.010 174 D HN 0.493 nan 8.370 nan 0.000 0.516 175 L N 2.114 123.427 121.223 0.150 0.000 2.042 175 L HA -0.223 4.118 4.340 0.001 0.000 0.210 175 L C 2.454 179.422 176.870 0.163 0.000 1.076 175 L CA 0.798 55.739 54.840 0.168 0.000 0.749 175 L CB -0.541 41.563 42.059 0.074 0.000 0.893 175 L HN 0.376 nan 8.230 nan 0.000 0.432 176 K N 0.233 120.689 120.400 0.093 0.000 2.052 176 K HA -0.305 4.016 4.320 0.001 0.000 0.215 176 K C 1.615 178.245 176.600 0.049 0.000 1.053 176 K CA 2.390 58.712 56.287 0.058 0.000 0.934 176 K CB -1.090 31.430 32.500 0.033 0.000 0.717 176 K HN 0.336 nan 8.250 nan 0.000 0.450 177 D N -0.094 120.319 120.400 0.021 0.000 2.104 177 D HA -0.181 4.460 4.640 0.001 0.000 0.194 177 D C 2.001 178.264 176.300 -0.062 0.000 0.994 177 D CA 1.121 55.086 54.000 -0.058 0.000 0.830 177 D CB -0.130 40.579 40.800 -0.151 0.000 0.959 177 D HN 0.286 nan 8.370 nan 0.000 0.452 178 Y N 1.036 121.336 120.300 0.001 0.000 2.165 178 Y HA -0.123 4.427 4.550 0.001 0.000 0.286 178 Y C 2.432 178.333 175.900 0.001 0.000 1.155 178 Y CA 1.567 59.668 58.100 0.001 0.000 1.164 178 Y CB -0.328 38.132 38.460 0.001 0.000 0.978 178 Y HN 0.123 nan 8.280 nan 0.000 0.513 179 E N -0.232 120.065 120.200 0.162 0.000 2.153 179 E HA -0.196 4.155 4.350 0.001 0.000 0.194 179 E C 1.513 178.145 176.600 0.053 0.000 0.988 179 E CA 1.200 57.653 56.400 0.089 0.000 0.811 179 E CB -0.142 29.598 29.700 0.066 0.000 0.746 179 E HN 0.510 nan 8.360 nan 0.000 0.466 180 D N 0.902 121.324 120.400 0.036 0.000 2.077 180 D HA -0.163 4.478 4.640 0.001 0.000 0.193 180 D C 2.105 178.413 176.300 0.013 0.000 0.989 180 D CA 0.976 54.983 54.000 0.013 0.000 0.831 180 D CB -0.368 40.428 40.800 -0.007 0.000 0.979 180 D HN 0.078 nan 8.370 nan 0.000 0.449 181 Q N 0.799 120.602 119.800 0.005 0.000 2.133 181 Q HA -0.209 4.131 4.340 0.001 0.000 0.208 181 Q C 2.176 178.194 176.000 0.030 0.000 0.991 181 Q CA 1.343 57.150 55.803 0.007 0.000 0.867 181 Q CB -0.653 28.081 28.738 -0.006 0.000 0.911 181 Q HN 0.559 nan 8.270 nan 0.000 0.417 182 Q N 0.468 120.299 119.800 0.052 0.000 2.030 182 Q HA -0.187 4.154 4.340 0.001 0.000 0.204 182 Q C 2.192 178.211 176.000 0.031 0.000 0.986 182 Q CA 1.609 57.441 55.803 0.049 0.000 0.843 182 Q CB -0.173 28.599 28.738 0.057 0.000 0.904 182 Q HN 0.156 nan 8.270 nan 0.000 0.420 183 K N 1.200 121.616 120.400 0.027 0.000 1.991 183 K HA -0.209 4.112 4.320 0.001 0.000 0.212 183 K C 1.941 178.549 176.600 0.014 0.000 1.049 183 K CA 1.783 58.081 56.287 0.018 0.000 0.932 183 K CB -0.142 32.368 32.500 0.016 0.000 0.717 183 K HN 0.153 nan 8.250 nan 0.000 0.441 184 Q N -0.286 119.521 119.800 0.011 0.000 2.308 184 Q HA -0.170 4.171 4.340 0.001 0.000 0.209 184 Q C 1.836 177.841 176.000 0.009 0.000 0.985 184 Q CA 1.239 57.046 55.803 0.007 0.000 0.881 184 Q CB -0.149 28.590 28.738 0.003 0.000 0.917 184 Q HN 0.257 nan 8.270 nan 0.000 0.443 185 L N 0.193 121.423 121.223 0.013 0.000 2.130 185 L HA -0.024 4.316 4.340 0.001 0.000 0.200 185 L C 1.810 178.688 176.870 0.012 0.000 1.075 185 L CA 1.641 56.489 54.840 0.013 0.000 0.768 185 L CB -0.163 41.907 42.059 0.019 0.000 0.933 185 L HN -0.092 nan 8.230 nan 0.000 0.451 186 E N -0.116 120.092 120.200 0.013 0.000 2.209 186 E HA -0.284 4.067 4.350 0.001 0.000 0.196 186 E C 2.125 178.731 176.600 0.009 0.000 0.993 186 E CA 1.555 57.962 56.400 0.011 0.000 0.819 186 E CB -0.160 29.547 29.700 0.011 0.000 0.745 186 E HN 0.774 nan 8.360 nan 0.000 0.477 187 Q N -0.626 119.179 119.800 0.008 0.000 2.230 187 Q HA -0.053 4.288 4.340 0.001 0.000 0.202 187 Q C 1.873 177.876 176.000 0.006 0.000 0.963 187 Q CA 1.237 57.044 55.803 0.006 0.000 0.866 187 Q CB -0.036 28.705 28.738 0.006 0.000 0.931 187 Q HN 0.150 nan 8.270 nan 0.000 0.452 188 V N 1.507 121.425 119.914 0.006 0.000 2.667 188 V HA -0.049 4.072 4.120 0.001 0.000 0.252 188 V C 1.402 177.499 176.094 0.006 0.000 1.065 188 V CA 0.741 63.045 62.300 0.006 0.000 1.083 188 V CB -0.227 31.600 31.823 0.007 0.000 0.692 188 V HN 0.321 nan 8.190 nan 0.000 0.468 189 I N 0.479 121.053 120.570 0.007 0.000 2.406 189 I HA 0.349 4.520 4.170 0.001 0.000 0.293 189 I C 0.698 176.817 176.117 0.004 0.000 1.101 189 I CA 0.602 61.906 61.300 0.006 0.000 1.334 189 I CB 0.620 38.625 38.000 0.007 0.000 1.421 189 I HN 0.213 nan 8.210 nan 0.000 0.513 190 A N 6.154 128.976 122.820 0.003 0.000 1.554 190 A HA 0.349 4.670 4.320 0.001 0.000 0.198 190 A C 0.165 177.750 177.584 0.001 0.000 1.649 190 A CA -0.033 52.005 52.037 0.002 0.000 1.362 190 A CB 0.888 19.889 19.000 0.002 0.000 1.254 190 A HN 0.556 nan 8.150 nan 0.000 0.492 191 K N -1.085 119.316 120.400 0.001 0.000 2.703 191 K HA 0.365 4.686 4.320 0.001 0.000 0.285 191 K C -1.726 174.873 176.600 -0.000 0.000 1.014 191 K CA 0.219 56.506 56.287 -0.001 0.000 0.858 191 K CB 0.975 33.474 32.500 -0.001 0.000 1.467 191 K HN 0.092 nan 8.250 nan 0.000 0.383 192 D N 0.462 120.861 120.400 -0.002 0.000 2.409 192 D HA 0.335 4.976 4.640 0.001 0.000 0.301 192 D C -0.839 175.460 176.300 -0.003 0.000 1.095 192 D CA 0.108 54.107 54.000 -0.001 0.000 0.929 192 D CB 0.992 41.792 40.800 -0.001 0.000 1.623 192 D HN 0.265 nan 8.370 nan 0.000 0.506 193 L N 1.101 122.321 121.223 -0.005 0.000 2.482 193 L HA 0.390 4.731 4.340 0.001 0.000 0.263 193 L C -1.139 175.726 176.870 -0.007 0.000 0.957 193 L CA -0.844 53.992 54.840 -0.006 0.000 0.836 193 L CB 1.670 43.724 42.059 -0.008 0.000 1.324 193 L HN -0.164 nan 8.230 nan 0.000 0.406 194 L N 0.000 121.220 121.223 -0.006 0.000 0.000 194 L HA 0.000 4.341 4.340 0.001 0.000 0.000 194 L CA 0.000 54.837 54.840 -0.006 0.000 0.000 194 L CB 0.000 42.056 42.059 -0.004 0.000 0.000 194 L HN 0.000 nan 8.230 nan 0.000 0.000