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 1fzc_1_D DATA FIRST_RESID 119 DATA SEQUENCE IEVLKRKVIE KVQHIQLLQK NVRAQLVDMK RLEVDIDIKI RSCRGSCSRA DATA SEQUENCE LAREVDLKDY EDQQKQLEQV IAKD 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 119 I HA 0.000 nan 4.170 nan 0.000 0.000 119 I C 0.000 176.115 176.117 -0.003 0.000 0.000 119 I CA 0.000 61.299 61.300 -0.002 0.000 0.000 119 I CB 0.000 37.999 38.000 -0.001 0.000 0.000 120 E N 1.098 121.297 120.200 -0.003 0.000 2.013 120 E HA -0.253 4.097 4.350 0.000 0.000 0.202 120 E C 1.959 178.555 176.600 -0.007 0.000 1.018 120 E CA 2.887 59.285 56.400 -0.004 0.000 0.834 120 E CB -0.161 29.537 29.700 -0.003 0.000 0.770 120 E HN 0.382 nan 8.360 nan 0.000 0.459 121 V N -0.224 119.686 119.914 -0.007 0.000 3.099 121 V HA -0.138 3.982 4.120 0.000 0.000 0.269 121 V C 1.575 177.663 176.094 -0.011 0.000 1.150 121 V CA 1.361 63.655 62.300 -0.010 0.000 1.165 121 V CB -0.340 31.477 31.823 -0.009 0.000 0.756 121 V HN 0.273 nan 8.190 nan 0.000 0.527 122 L N -0.349 120.869 121.223 -0.008 0.000 2.806 122 L HA 0.409 4.749 4.340 0.000 0.000 0.203 122 L C 2.263 179.128 176.870 -0.007 0.000 1.435 122 L CA 0.894 55.729 54.840 -0.008 0.000 2.687 122 L CB -0.420 41.635 42.059 -0.006 0.000 2.525 122 L HN -0.030 nan 8.230 nan 0.000 0.963 123 K N -0.051 120.346 120.400 -0.005 0.000 2.089 123 K HA -0.255 4.065 4.320 0.000 0.000 0.210 123 K C 2.116 178.714 176.600 -0.003 0.000 1.048 123 K CA 1.751 58.036 56.287 -0.003 0.000 0.926 123 K CB -0.326 32.174 32.500 -0.001 0.000 0.714 123 K HN 0.167 nan 8.250 nan 0.000 0.448 124 R N 1.364 121.862 120.500 -0.003 0.000 2.073 124 R HA -0.042 4.298 4.340 0.000 0.000 0.234 124 R C 2.188 178.483 176.300 -0.008 0.000 1.134 124 R CA 1.310 57.408 56.100 -0.003 0.000 0.952 124 R CB -0.131 30.168 30.300 -0.002 0.000 0.850 124 R HN 0.003 nan 8.270 nan 0.000 0.433 125 K N -0.050 120.341 120.400 -0.014 0.000 2.147 125 K HA -0.034 4.286 4.320 0.000 0.000 0.205 125 K C 1.979 178.562 176.600 -0.029 0.000 1.049 125 K CA 0.960 57.232 56.287 -0.026 0.000 0.936 125 K CB -0.496 31.988 32.500 -0.028 0.000 0.722 125 K HN 0.077 nan 8.250 nan 0.000 0.446 126 V N 1.481 121.384 119.914 -0.018 0.000 2.295 126 V HA -0.197 3.923 4.120 0.000 0.000 0.246 126 V C 2.294 178.383 176.094 -0.007 0.000 1.049 126 V CA 1.504 63.796 62.300 -0.014 0.000 1.024 126 V CB -0.369 31.450 31.823 -0.007 0.000 0.648 126 V HN 0.191 nan 8.190 nan 0.000 0.447 127 I N -0.196 120.374 120.570 -0.000 0.000 2.756 127 I HA -0.157 4.013 4.170 0.000 0.000 0.262 127 I C 2.436 178.565 176.117 0.021 0.000 1.225 127 I CA 1.163 62.470 61.300 0.012 0.000 1.472 127 I CB -0.152 37.855 38.000 0.012 0.000 1.094 127 I HN 0.372 nan 8.210 nan 0.000 0.454 128 E N 0.711 120.911 120.200 0.000 0.000 2.478 128 E HA -0.092 4.258 4.350 0.000 0.000 0.194 128 E C 1.553 178.099 176.600 -0.089 0.000 1.045 128 E CA 0.386 56.781 56.400 -0.010 0.000 0.868 128 E CB 0.419 30.099 29.700 -0.033 0.000 0.885 128 E HN 0.336 nan 8.360 nan 0.000 0.505 129 K N -0.232 120.130 120.400 -0.064 0.000 2.262 129 K HA 0.064 4.384 4.320 0.000 0.000 0.200 129 K C 2.135 178.749 176.600 0.024 0.000 1.058 129 K CA 0.440 56.672 56.287 -0.091 0.000 0.974 129 K CB -0.361 32.091 32.500 -0.079 0.000 0.910 129 K HN -0.030 nan 8.250 nan 0.000 0.484 130 V N 4.022 123.954 119.914 0.030 0.000 2.317 130 V HA -0.348 3.772 4.120 0.000 0.000 0.251 130 V C 2.674 178.815 176.094 0.079 0.000 1.065 130 V CA 2.389 64.716 62.300 0.045 0.000 1.049 130 V CB -1.056 30.785 31.823 0.030 0.000 0.651 130 V HN 0.444 nan 8.190 nan 0.000 0.450 131 Q N -0.146 119.726 119.800 0.121 0.000 2.030 131 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 131 Q C 2.105 178.184 176.000 0.132 0.000 0.986 131 Q CA 2.203 58.083 55.803 0.127 0.000 0.843 131 Q CB -0.800 28.029 28.738 0.151 0.000 0.904 131 Q HN 0.734 nan 8.270 nan 0.000 0.420 132 H N 0.363 119.434 119.070 0.002 0.000 2.489 132 H HA -0.004 4.552 4.556 0.000 0.000 0.293 132 H C 2.002 177.331 175.328 0.003 0.000 1.066 132 H CA 1.058 57.107 56.048 0.002 0.000 1.305 132 H CB 0.087 29.850 29.762 0.002 0.000 1.386 132 H HN 0.325 nan 8.280 nan 0.000 0.551 133 I N 0.543 121.187 120.570 0.124 0.000 2.584 133 I HA -0.177 3.994 4.170 0.000 0.000 0.255 133 I C 1.939 178.080 176.117 0.041 0.000 1.145 133 I CA 0.847 62.187 61.300 0.066 0.000 1.462 133 I CB -0.047 37.982 38.000 0.048 0.000 1.102 133 I HN 0.138 nan 8.210 nan 0.000 0.433 134 Q N 0.393 120.215 119.800 0.038 0.000 2.378 134 Q HA -0.028 4.312 4.340 0.000 0.000 0.205 134 Q C 2.251 178.254 176.000 0.006 0.000 0.954 134 Q CA 0.647 56.461 55.803 0.019 0.000 0.901 134 Q CB 0.185 28.932 28.738 0.015 0.000 0.981 134 Q HN 0.498 nan 8.270 nan 0.000 0.483 135 L N 0.307 121.530 121.223 0.000 0.000 2.005 135 L HA -0.148 4.192 4.340 0.000 0.000 0.207 135 L C 1.958 178.824 176.870 -0.007 0.000 1.072 135 L CA 1.489 56.314 54.840 -0.024 0.000 0.744 135 L CB -0.299 41.718 42.059 -0.069 0.000 0.895 135 L HN 0.357 nan 8.230 nan 0.000 0.433 136 L N -0.346 120.883 121.223 0.009 0.000 2.083 136 L HA -0.270 4.070 4.340 0.000 0.000 0.209 136 L C 2.716 179.594 176.870 0.013 0.000 1.083 136 L CA 1.212 56.060 54.840 0.014 0.000 0.752 136 L CB -0.268 41.806 42.059 0.025 0.000 0.899 136 L HN 0.416 nan 8.230 nan 0.000 0.433 137 Q N -0.414 119.394 119.800 0.013 0.000 2.061 137 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 137 Q C 2.211 178.217 176.000 0.009 0.000 0.984 137 Q CA 1.384 57.194 55.803 0.012 0.000 0.846 137 Q CB 0.026 28.771 28.738 0.012 0.000 0.902 137 Q HN 0.341 nan 8.270 nan 0.000 0.421 138 K N 0.418 120.821 120.400 0.005 0.000 2.103 138 K HA -0.050 4.270 4.320 0.000 0.000 0.204 138 K C 1.673 178.275 176.600 0.002 0.000 1.052 138 K CA 0.755 57.043 56.287 0.002 0.000 0.945 138 K CB -0.311 32.188 32.500 -0.003 0.000 0.722 138 K HN 0.181 nan 8.250 nan 0.000 0.443 139 N N 1.263 119.964 118.700 0.001 0.000 2.069 139 N HA -0.145 4.595 4.740 0.000 0.000 0.191 139 N C 1.981 177.496 175.510 0.009 0.000 1.031 139 N CA 1.707 54.759 53.050 0.003 0.000 0.852 139 N CB -0.555 37.932 38.487 0.001 0.000 1.018 139 N HN 0.177 nan 8.380 nan 0.000 0.423 140 V N -0.341 119.581 119.914 0.013 0.000 2.626 140 V HA -0.059 4.061 4.120 0.000 0.000 0.252 140 V C 2.364 178.472 176.094 0.022 0.000 1.067 140 V CA 1.493 63.805 62.300 0.020 0.000 1.081 140 V CB -0.569 31.267 31.823 0.021 0.000 0.686 140 V HN 0.121 nan 8.190 nan 0.000 0.468 141 R N 1.161 121.671 120.500 0.017 0.000 2.073 141 R HA -0.062 4.278 4.340 0.000 0.000 0.234 141 R C 2.340 178.649 176.300 0.014 0.000 1.134 141 R CA 1.970 58.080 56.100 0.017 0.000 0.952 141 R CB -0.819 29.488 30.300 0.011 0.000 0.850 141 R HN 0.555 nan 8.270 nan 0.000 0.433 142 A N 0.216 123.041 122.820 0.009 0.000 1.933 142 A HA -0.212 4.108 4.320 0.000 0.000 0.218 142 A C 2.068 179.655 177.584 0.005 0.000 1.175 142 A CA 1.555 53.594 52.037 0.003 0.000 0.628 142 A CB -0.545 18.455 19.000 0.000 0.000 0.814 142 A HN 0.571 nan 8.150 nan 0.000 0.444 143 Q N -0.789 119.019 119.800 0.013 0.000 2.378 143 Q HA 0.090 4.430 4.340 0.000 0.000 0.205 143 Q C 1.717 177.737 176.000 0.032 0.000 0.954 143 Q CA 0.421 56.235 55.803 0.019 0.000 0.901 143 Q CB -0.092 28.660 28.738 0.023 0.000 0.981 143 Q HN 0.712 nan 8.270 nan 0.000 0.483 144 L N -0.883 120.366 121.223 0.042 0.000 2.179 144 L HA -0.079 4.261 4.340 0.000 0.000 0.208 144 L C 2.134 179.014 176.870 0.016 0.000 1.096 144 L CA 0.329 55.214 54.840 0.075 0.000 0.779 144 L CB -0.049 42.064 42.059 0.091 0.000 0.922 144 L HN 0.078 nan 8.230 nan 0.000 0.443 145 V N -0.309 119.603 119.914 -0.003 0.000 2.407 145 V HA -0.223 3.897 4.120 0.000 0.000 0.245 145 V C 2.028 178.088 176.094 -0.058 0.000 1.041 145 V CA 1.618 63.897 62.300 -0.034 0.000 1.040 145 V CB -0.321 31.490 31.823 -0.021 0.000 0.671 145 V HN 0.374 nan 8.190 nan 0.000 0.455 146 D N -0.208 120.170 120.400 -0.037 0.000 2.116 146 D HA -0.189 4.451 4.640 0.000 0.000 0.193 146 D C 2.166 178.425 176.300 -0.069 0.000 0.998 146 D CA 1.394 55.369 54.000 -0.042 0.000 0.836 146 D CB -0.255 40.533 40.800 -0.020 0.000 0.951 146 D HN 0.199 nan 8.370 nan 0.000 0.449 147 M N 0.202 119.762 119.600 -0.066 0.000 2.159 147 M HA -0.118 4.362 4.480 0.000 0.000 0.263 147 M C 2.055 178.157 176.300 -0.330 0.000 1.063 147 M CA 1.044 56.286 55.300 -0.095 0.000 1.110 147 M CB -0.729 31.900 32.600 0.049 0.000 1.374 147 M HN 0.034 nan 8.290 nan 0.000 0.411 148 K N 0.065 120.211 120.400 -0.424 0.000 2.155 148 K HA -0.119 4.201 4.320 0.000 0.000 0.203 148 K C 2.096 178.503 176.600 -0.323 0.000 1.052 148 K CA 1.091 57.001 56.287 -0.627 0.000 0.948 148 K CB 0.111 32.334 32.500 -0.461 0.000 0.728 148 K HN 0.155 nan 8.250 nan 0.000 0.448 149 R N 0.211 120.595 120.500 -0.193 0.000 2.090 149 R HA -0.057 4.283 4.340 0.000 0.000 0.228 149 R C 2.298 178.538 176.300 -0.099 0.000 1.110 149 R CA 1.046 57.075 56.100 -0.118 0.000 0.973 149 R CB -0.178 30.075 30.300 -0.078 0.000 0.869 149 R HN 0.199 nan 8.270 nan 0.000 0.440 150 L N 0.879 122.041 121.223 -0.100 0.000 2.156 150 L HA -0.064 4.276 4.340 0.000 0.000 0.208 150 L C 1.988 178.822 176.870 -0.061 0.000 1.095 150 L CA 1.745 56.547 54.840 -0.063 0.000 0.770 150 L CB -0.210 41.824 42.059 -0.042 0.000 0.914 150 L HN 0.048 nan 8.230 nan 0.000 0.439 151 E N -0.710 119.430 120.200 -0.100 0.000 2.047 151 E HA -0.174 4.176 4.350 0.000 0.000 0.191 151 E C 2.026 178.596 176.600 -0.051 0.000 0.987 151 E CA 1.820 58.181 56.400 -0.066 0.000 0.799 151 E CB -0.248 29.387 29.700 -0.109 0.000 0.752 151 E HN 0.324 nan 8.360 nan 0.000 0.449 152 V N 1.073 120.939 119.914 -0.080 0.000 2.295 152 V HA -0.252 3.868 4.120 0.000 0.000 0.246 152 V C 2.089 178.162 176.094 -0.034 0.000 1.049 152 V CA 2.204 64.473 62.300 -0.052 0.000 1.024 152 V CB -0.685 31.102 31.823 -0.060 0.000 0.648 152 V HN 0.395 nan 8.190 nan 0.000 0.447 153 D N -0.109 120.269 120.400 -0.037 0.000 2.123 153 D HA -0.168 4.472 4.640 0.000 0.000 0.196 153 D C 1.946 178.236 176.300 -0.017 0.000 0.992 153 D CA 1.475 55.460 54.000 -0.025 0.000 0.833 153 D CB -0.166 40.618 40.800 -0.027 0.000 0.954 153 D HN 0.443 nan 8.370 nan 0.000 0.455 154 I N -0.028 120.533 120.570 -0.015 0.000 2.315 154 I HA -0.192 3.978 4.170 0.000 0.000 0.248 154 I C 1.932 178.048 176.117 -0.003 0.000 1.117 154 I CA 1.075 62.371 61.300 -0.006 0.000 1.404 154 I CB -0.178 37.822 38.000 -0.001 0.000 1.071 154 I HN 0.026 nan 8.210 nan 0.000 0.419 155 D N 1.115 121.513 120.400 -0.004 0.000 2.123 155 D HA -0.188 4.452 4.640 0.000 0.000 0.196 155 D C 2.126 178.425 176.300 -0.002 0.000 0.992 155 D CA 1.477 55.477 54.000 0.000 0.000 0.833 155 D CB 0.014 40.814 40.800 0.001 0.000 0.954 155 D HN 0.287 nan 8.370 nan 0.000 0.455 156 I N -0.110 120.457 120.570 -0.006 0.000 2.353 156 I HA -0.153 4.017 4.170 0.000 0.000 0.248 156 I C 2.205 178.320 176.117 -0.004 0.000 1.119 156 I CA 0.656 61.953 61.300 -0.005 0.000 1.417 156 I CB -0.067 37.928 38.000 -0.009 0.000 1.078 156 I HN -0.040 nan 8.210 nan 0.000 0.421 157 K N 0.743 121.140 120.400 -0.005 0.000 2.103 157 K HA 0.001 4.321 4.320 0.000 0.000 0.204 157 K C 2.043 178.642 176.600 -0.001 0.000 1.052 157 K CA 1.206 57.491 56.287 -0.003 0.000 0.945 157 K CB -0.177 32.321 32.500 -0.004 0.000 0.722 157 K HN 0.351 nan 8.250 nan 0.000 0.443 158 I N 0.635 121.205 120.570 -0.000 0.000 2.252 158 I HA -0.239 3.931 4.170 0.000 0.000 0.245 158 I C 2.755 178.872 176.117 0.001 0.000 1.102 158 I CA 0.971 62.272 61.300 0.002 0.000 1.385 158 I CB -0.178 37.825 38.000 0.003 0.000 1.064 158 I HN 0.137 nan 8.210 nan 0.000 0.414 159 R N 0.967 121.467 120.500 0.001 0.000 2.092 159 R HA -0.157 4.183 4.340 0.000 0.000 0.231 159 R C 2.294 178.594 176.300 0.000 0.000 1.119 159 R CA 1.710 57.810 56.100 0.001 0.000 0.970 159 R CB -0.140 30.160 30.300 0.001 0.000 0.864 159 R HN 0.394 nan 8.270 nan 0.000 0.440 160 S N -1.142 114.558 115.700 -0.001 0.000 2.660 160 S HA -0.050 4.420 4.470 0.000 0.000 0.228 160 S C 1.471 176.071 174.600 -0.000 0.000 0.966 160 S CA 0.455 58.655 58.200 -0.001 0.000 0.940 160 S CB -0.366 62.833 63.200 -0.002 0.000 0.773 160 S HN 0.427 nan 8.310 nan 0.000 0.535 161 C N 1.034 120.334 119.300 0.000 0.000 2.696 161 C HA 0.350 4.810 4.460 0.000 0.000 0.264 161 C C 2.536 177.527 174.990 0.001 0.000 1.288 161 C CA -0.203 58.815 59.018 0.000 0.000 1.717 161 C CB -1.432 26.309 27.740 0.001 0.000 1.893 161 C HN 0.734 nan 8.230 nan 0.000 0.577 162 R N 1.462 121.963 120.500 0.001 0.000 2.148 162 R HA -0.053 4.287 4.340 0.000 0.000 0.223 162 R C 1.958 178.259 176.300 0.001 0.000 1.088 162 R CA 1.576 57.676 56.100 0.001 0.000 0.985 162 R CB -0.338 29.963 30.300 0.001 0.000 0.880 162 R HN 0.519 nan 8.270 nan 0.000 0.451 163 G N -1.341 107.459 108.800 0.000 0.000 2.985 163 G HA2 -0.008 3.952 3.960 0.000 0.000 0.209 163 G HA3 -0.008 3.952 3.960 0.000 0.000 0.209 163 G C 0.685 175.585 174.900 0.000 0.000 1.165 163 G CA 0.095 45.195 45.100 0.000 0.000 0.776 163 G HN 0.293 nan 8.290 nan 0.000 0.541 164 S N -1.217 114.483 115.700 0.000 0.000 2.830 164 S HA 0.142 4.612 4.470 0.000 0.000 0.249 164 S C 0.777 175.377 174.600 0.000 0.000 1.084 164 S CA -0.120 58.080 58.200 0.000 0.000 0.852 164 S CB 0.433 63.633 63.200 -0.000 0.000 0.802 164 S HN 0.329 nan 8.310 nan 0.000 0.481 165 C N 2.719 122.019 119.300 0.001 0.000 2.335 165 C HA 0.509 4.969 4.460 0.000 0.000 0.363 165 C C 2.359 177.349 174.990 0.001 0.000 1.198 165 C CA -0.337 58.681 59.018 0.001 0.000 2.279 165 C CB 1.079 28.819 27.740 0.001 0.000 2.334 165 C HN 0.645 nan 8.230 nan 0.000 0.559 166 S N 0.572 116.273 115.700 0.001 0.000 2.420 166 S HA -0.164 4.306 4.470 0.000 0.000 0.237 166 S C 0.502 175.103 174.600 0.001 0.000 1.023 166 S CA 1.198 59.398 58.200 0.001 0.000 0.991 166 S CB -0.331 62.869 63.200 0.001 0.000 0.792 166 S HN 0.931 nan 8.310 nan 0.000 0.488 167 R N -1.086 119.415 120.500 0.001 0.000 2.753 167 R HA 0.675 5.015 4.340 0.000 0.000 0.272 167 R C -1.791 174.510 176.300 0.002 0.000 1.034 167 R CA -0.592 55.509 56.100 0.002 0.000 0.869 167 R CB 0.560 30.861 30.300 0.002 0.000 1.264 167 R HN 0.150 nan 8.270 nan 0.000 0.481 168 A N 2.426 125.247 122.820 0.002 0.000 2.324 168 A HA 0.498 4.818 4.320 0.000 0.000 0.330 168 A C -0.381 177.205 177.584 0.003 0.000 1.165 168 A CA -0.965 51.074 52.037 0.003 0.000 0.813 168 A CB 1.237 20.239 19.000 0.002 0.000 1.197 168 A HN 0.683 nan 8.150 nan 0.000 0.484 169 L N 2.312 123.537 121.223 0.004 0.000 2.513 169 L HA 0.286 4.626 4.340 0.000 0.000 0.272 169 L C 0.801 177.674 176.870 0.005 0.000 1.187 169 L CA -0.156 54.687 54.840 0.005 0.000 0.895 169 L CB 0.687 42.749 42.059 0.006 0.000 1.147 169 L HN 0.856 nan 8.230 nan 0.000 0.483 170 A N 7.520 130.343 122.820 0.005 0.000 2.454 170 A HA 0.464 4.784 4.320 0.000 0.000 0.260 170 A C 0.035 177.623 177.584 0.007 0.000 1.106 170 A CA -0.309 51.731 52.037 0.006 0.000 0.780 170 A CB 0.178 19.181 19.000 0.005 0.000 1.044 170 A HN 0.885 nan 8.150 nan 0.000 0.498 171 R N 1.407 121.912 120.500 0.009 0.000 2.817 171 R HA 0.811 5.151 4.340 0.000 0.000 0.268 171 R C -1.653 174.655 176.300 0.014 0.000 1.027 171 R CA -0.978 55.129 56.100 0.012 0.000 0.928 171 R CB 1.204 31.512 30.300 0.014 0.000 1.228 171 R HN 0.444 nan 8.270 nan 0.000 0.469 172 E N 0.243 120.454 120.200 0.017 0.000 2.293 172 E HA 0.501 4.851 4.350 0.000 0.000 0.270 172 E C -1.485 175.133 176.600 0.030 0.000 0.879 172 E CA -0.949 55.463 56.400 0.020 0.000 0.756 172 E CB 2.925 32.635 29.700 0.017 0.000 1.208 172 E HN 0.332 nan 8.360 nan 0.000 0.428 173 V N 2.210 122.145 119.914 0.035 0.000 2.483 173 V HA 0.440 4.560 4.120 0.000 0.000 0.297 173 V C -1.199 174.930 176.094 0.058 0.000 1.027 173 V CA -0.703 61.629 62.300 0.054 0.000 0.855 173 V CB 1.955 33.805 31.823 0.045 0.000 0.995 173 V HN 0.622 nan 8.190 nan 0.000 0.424 174 D N 3.945 124.393 120.400 0.081 0.000 2.593 174 D HA 0.354 4.995 4.640 0.000 0.000 0.251 174 D C 0.323 176.707 176.300 0.141 0.000 1.140 174 D CA -0.519 53.527 54.000 0.077 0.000 0.855 174 D CB 2.157 42.983 40.800 0.042 0.000 1.267 174 D HN 0.215 nan 8.370 nan 0.000 0.532 175 L N 3.258 124.564 121.223 0.138 0.000 2.610 175 L HA 0.017 4.357 4.340 0.000 0.000 0.232 175 L C 1.933 178.910 176.870 0.179 0.000 1.149 175 L CA 0.522 55.491 54.840 0.215 0.000 0.872 175 L CB -0.873 41.251 42.059 0.108 0.000 0.992 175 L HN 0.368 nan 8.230 nan 0.000 0.447 176 K N 1.330 121.785 120.400 0.092 0.000 1.978 176 K HA -0.239 4.081 4.320 0.000 0.000 0.214 176 K C 1.758 178.364 176.600 0.009 0.000 1.049 176 K CA 1.882 58.195 56.287 0.043 0.000 0.939 176 K CB -0.349 32.161 32.500 0.016 0.000 0.721 176 K HN 0.119 nan 8.250 nan 0.000 0.441 177 D N -1.491 118.876 120.400 -0.055 0.000 2.239 177 D HA -0.195 4.445 4.640 0.000 0.000 0.202 177 D C 1.446 177.621 176.300 -0.208 0.000 0.993 177 D CA 1.277 55.180 54.000 -0.162 0.000 0.874 177 D CB -0.024 40.614 40.800 -0.269 0.000 0.922 177 D HN 0.340 nan 8.370 nan 0.000 0.464 178 Y N 0.417 120.717 120.300 0.001 0.000 2.243 178 Y HA 0.097 4.647 4.550 -0.000 0.000 0.293 178 Y C 2.352 178.252 175.900 0.001 0.000 1.124 178 Y CA 0.896 58.996 58.100 0.001 0.000 1.159 178 Y CB -0.142 38.319 38.460 0.000 0.000 1.008 178 Y HN 0.029 nan 8.280 nan 0.000 0.527 179 E N -0.127 120.159 120.200 0.144 0.000 2.107 179 E HA -0.156 4.194 4.350 0.000 0.000 0.191 179 E C 1.484 178.111 176.600 0.045 0.000 0.982 179 E CA 1.129 57.578 56.400 0.082 0.000 0.809 179 E CB -0.020 29.718 29.700 0.063 0.000 0.756 179 E HN 0.437 nan 8.360 nan 0.000 0.459 180 D N 1.107 121.521 120.400 0.023 0.000 2.097 180 D HA -0.170 4.470 4.640 0.000 0.000 0.195 180 D C 1.837 178.143 176.300 0.009 0.000 0.989 180 D CA 1.053 55.058 54.000 0.007 0.000 0.827 180 D CB -0.327 40.468 40.800 -0.009 0.000 0.966 180 D HN 0.251 nan 8.370 nan 0.000 0.456 181 Q N 0.254 120.057 119.800 0.004 0.000 2.368 181 Q HA -0.153 4.187 4.340 0.000 0.000 0.210 181 Q C 2.000 178.017 176.000 0.030 0.000 0.982 181 Q CA 0.852 56.660 55.803 0.009 0.000 0.884 181 Q CB -0.082 28.655 28.738 -0.002 0.000 0.933 181 Q HN 0.480 nan 8.270 nan 0.000 0.460 182 Q N 0.455 120.280 119.800 0.041 0.000 2.036 182 Q HA -0.081 4.259 4.340 0.000 0.000 0.195 182 Q C 1.863 177.878 176.000 0.026 0.000 0.971 182 Q CA 0.731 56.559 55.803 0.040 0.000 0.826 182 Q CB 0.138 28.905 28.738 0.049 0.000 0.896 182 Q HN 0.050 nan 8.270 nan 0.000 0.449 183 K N 1.095 121.508 120.400 0.022 0.000 2.020 183 K HA -0.241 4.079 4.320 0.000 0.000 0.212 183 K C 1.986 178.593 176.600 0.012 0.000 1.050 183 K CA 1.611 57.907 56.287 0.015 0.000 0.929 183 K CB -0.245 32.263 32.500 0.013 0.000 0.714 183 K HN 0.154 nan 8.250 nan 0.000 0.443 184 Q N 0.337 120.143 119.800 0.011 0.000 1.998 184 Q HA -0.245 4.095 4.340 0.000 0.000 0.209 184 Q C 1.997 178.002 176.000 0.010 0.000 1.002 184 Q CA 2.051 57.859 55.803 0.008 0.000 0.858 184 Q CB -0.349 28.392 28.738 0.004 0.000 0.932 184 Q HN 0.347 nan 8.270 nan 0.000 0.416 185 L N 0.443 121.674 121.223 0.013 0.000 2.043 185 L HA -0.258 4.082 4.340 0.000 0.000 0.212 185 L C 2.329 179.206 176.870 0.013 0.000 1.075 185 L CA 1.684 56.533 54.840 0.014 0.000 0.752 185 L CB -0.478 41.593 42.059 0.020 0.000 0.891 185 L HN 0.402 nan 8.230 nan 0.000 0.432 186 E N -0.117 120.091 120.200 0.013 0.000 2.051 186 E HA -0.242 4.108 4.350 0.000 0.000 0.192 186 E C 1.991 178.596 176.600 0.009 0.000 0.991 186 E CA 1.110 57.517 56.400 0.011 0.000 0.799 186 E CB -0.406 29.300 29.700 0.011 0.000 0.748 186 E HN 0.605 nan 8.360 nan 0.000 0.449 187 Q N 0.427 120.232 119.800 0.008 0.000 1.935 187 Q HA -0.179 4.161 4.340 0.000 0.000 0.212 187 Q C 2.375 178.379 176.000 0.007 0.000 1.008 187 Q CA 2.044 57.851 55.803 0.007 0.000 0.868 187 Q CB -0.604 28.137 28.738 0.006 0.000 0.946 187 Q HN 0.089 nan 8.270 nan 0.000 0.418 188 V N 1.108 121.026 119.914 0.007 0.000 2.277 188 V HA -0.339 3.781 4.120 0.000 0.000 0.255 188 V C 2.212 178.311 176.094 0.008 0.000 1.074 188 V CA 2.217 64.522 62.300 0.007 0.000 1.058 188 V CB -0.663 31.165 31.823 0.008 0.000 0.656 188 V HN 0.360 nan 8.190 nan 0.000 0.449 189 I N -0.237 120.338 120.570 0.009 0.000 2.226 189 I HA -0.232 3.938 4.170 0.000 0.000 0.245 189 I C 2.568 178.690 176.117 0.008 0.000 1.100 189 I CA 1.438 62.743 61.300 0.009 0.000 1.374 189 I CB -0.652 37.353 38.000 0.009 0.000 1.057 189 I HN 0.315 nan 8.210 nan 0.000 0.413 190 A N 1.205 124.029 122.820 0.007 0.000 1.828 190 A HA -0.158 4.162 4.320 0.000 0.000 0.215 190 A C 1.808 179.395 177.584 0.006 0.000 1.203 190 A CA 1.217 53.257 52.037 0.006 0.000 0.614 190 A CB -0.559 18.444 19.000 0.006 0.000 0.844 190 A HN 0.315 nan 8.150 nan 0.000 0.445 191 K N 1.093 121.496 120.400 0.006 0.000 3.354 191 K HA 0.016 4.336 4.320 0.000 0.000 0.295 191 K C -0.884 175.720 176.600 0.006 0.000 0.831 191 K CA 0.220 56.510 56.287 0.005 0.000 1.056 191 K CB -0.520 31.983 32.500 0.005 0.000 1.090 191 K HN 0.433 nan 8.250 nan 0.000 0.410 192 D N 0.000 120.404 120.400 0.006 0.000 0.000 192 D HA 0.000 4.640 4.640 0.000 0.000 0.000 192 D CA 0.000 54.004 54.000 0.007 0.000 0.000 192 D CB 0.000 40.805 40.800 0.008 0.000 0.000 192 D HN 0.000 nan 8.370 nan 0.000 0.000