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 3ioz_1_A DATA FIRST_RESID 107 DATA SEQUENCE PLRTMSYKLA IDMSHFIKEK GGLEGIYYSA RRHRILDIYL EKEEGIIPDW DATA SEQUENCE QDYTSGPGIR YPKTFGWLWK LVPVXXXXXX XXXXXXXXXX XXXTSQWDDP DATA SEQUENCE WGEVLAWKFD PTLAYTYEAY VRYPEEFG 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 107 P HA 0.000 nan 4.420 nan 0.000 0.216 107 P C 0.000 177.292 177.300 -0.014 0.000 1.155 107 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 107 P CB 0.000 31.690 31.700 -0.016 0.000 0.726 108 L N 2.572 123.791 121.223 -0.006 0.000 2.473 108 L HA 0.535 4.878 4.340 0.005 0.000 0.268 108 L C 0.786 177.657 176.870 0.002 0.000 1.215 108 L CA 0.118 54.959 54.840 0.001 0.000 0.823 108 L CB 0.314 42.378 42.059 0.008 0.000 1.099 108 L HN 0.597 nan 8.230 nan 0.000 0.483 109 R N 0.058 120.562 120.500 0.007 0.000 2.907 109 R HA 0.194 4.537 4.340 0.005 0.000 0.246 109 R C -1.181 175.129 176.300 0.015 0.000 1.082 109 R CA -0.721 55.383 56.100 0.007 0.000 1.003 109 R CB 0.597 30.894 30.300 -0.005 0.000 1.261 109 R HN 0.411 nan 8.270 nan 0.000 0.474 110 T N 2.608 117.178 114.554 0.026 0.000 2.913 110 T HA 0.253 4.606 4.350 0.005 0.000 0.297 110 T C 0.384 175.097 174.700 0.022 0.000 1.029 110 T CA -0.610 61.516 62.100 0.042 0.000 1.104 110 T CB 0.470 69.372 68.868 0.055 0.000 0.964 110 T HN 0.587 nan 8.240 nan 0.000 0.532 111 M N 4.491 124.102 119.600 0.019 0.000 2.246 111 M HA 0.269 4.752 4.480 0.005 0.000 0.350 111 M C 0.167 176.478 176.300 0.019 0.000 1.406 111 M CA -0.017 55.257 55.300 -0.043 0.000 1.089 111 M CB 0.135 32.652 32.600 -0.140 0.000 1.782 111 M HN 0.766 nan 8.290 nan 0.000 0.457 112 S N 4.199 119.908 115.700 0.015 0.000 2.786 112 S HA 0.320 4.793 4.470 0.005 0.000 0.307 112 S C 0.379 175.042 174.600 0.105 0.000 1.121 112 S CA -0.803 57.442 58.200 0.075 0.000 0.975 112 S CB 0.691 63.933 63.200 0.070 0.000 1.220 112 S HN 0.825 nan 8.310 nan 0.000 0.550 113 Y N 1.266 121.589 120.300 0.039 0.000 2.060 113 Y HA -0.003 4.549 4.550 0.003 0.000 0.276 113 Y C 2.582 178.505 175.900 0.038 0.000 1.127 113 Y CA 2.238 60.367 58.100 0.048 0.000 1.104 113 Y CB -0.598 37.899 38.460 0.061 0.000 0.983 113 Y HN 0.792 nan 8.280 nan 0.000 0.483 114 K N -0.370 120.073 120.400 0.072 0.000 2.173 114 K HA -0.238 4.086 4.320 0.005 0.000 0.207 114 K C 1.932 178.497 176.600 -0.059 0.000 1.046 114 K CA 1.425 57.700 56.287 -0.021 0.000 0.929 114 K CB -0.440 32.107 32.500 0.080 0.000 0.720 114 K HN 0.315 nan 8.250 nan 0.000 0.453 115 L N 0.601 121.803 121.223 -0.036 0.000 1.937 115 L HA -0.128 4.215 4.340 0.005 0.000 0.213 115 L C 2.242 179.074 176.870 -0.064 0.000 1.077 115 L CA 2.241 57.052 54.840 -0.048 0.000 0.758 115 L CB -1.173 40.854 42.059 -0.052 0.000 0.888 115 L HN 0.211 nan 8.230 nan 0.000 0.433 116 A N -0.264 122.504 122.820 -0.087 0.000 1.927 116 A HA -0.234 4.089 4.320 0.005 0.000 0.220 116 A C 2.198 179.786 177.584 0.007 0.000 1.185 116 A CA 2.086 54.117 52.037 -0.009 0.000 0.639 116 A CB -0.882 18.131 19.000 0.021 0.000 0.820 116 A HN 0.486 nan 8.150 nan 0.000 0.451 117 I N 0.461 120.909 120.570 -0.204 0.000 2.045 117 I HA -0.245 3.928 4.170 0.005 0.000 0.233 117 I C 2.039 178.155 176.117 -0.001 0.000 1.048 117 I CA 2.042 63.193 61.300 -0.249 0.000 1.313 117 I CB -1.622 36.115 38.000 -0.438 0.000 1.043 117 I HN 0.334 nan 8.210 nan 0.000 0.393 118 D N 0.290 120.752 120.400 0.105 0.000 2.172 118 D HA -0.222 4.421 4.640 0.005 0.000 0.196 118 D C 2.246 178.703 176.300 0.261 0.000 0.999 118 D CA 1.189 55.334 54.000 0.242 0.000 0.856 118 D CB -0.153 40.700 40.800 0.088 0.000 0.934 118 D HN 0.246 nan 8.370 nan 0.000 0.453 119 M N 0.490 120.184 119.600 0.156 0.000 2.067 119 M HA -0.101 4.382 4.480 0.005 0.000 0.260 119 M C 2.401 178.837 176.300 0.228 0.000 1.069 119 M CA 0.918 56.367 55.300 0.247 0.000 1.117 119 M CB -1.103 31.638 32.600 0.235 0.000 1.334 119 M HN -0.108 nan 8.290 nan 0.000 0.407 120 S N 0.034 115.736 115.700 0.003 0.000 2.389 120 S HA -0.223 4.250 4.470 0.005 0.000 0.231 120 S C 1.643 176.251 174.600 0.013 0.000 1.052 120 S CA 1.942 60.044 58.200 -0.164 0.000 1.053 120 S CB -0.730 62.128 63.200 -0.570 0.000 0.886 120 S HN 0.589 nan 8.310 nan 0.000 0.456 121 H N -0.252 118.922 119.070 0.174 0.000 2.343 121 H HA 0.108 4.666 4.556 0.003 0.000 0.303 121 H C 1.825 177.209 175.328 0.093 0.000 1.068 121 H CA 1.080 57.169 56.048 0.068 0.000 1.359 121 H CB -0.553 29.232 29.762 0.038 0.000 1.402 121 H HN 0.392 nan 8.280 nan 0.000 0.515 122 F N 1.873 121.913 119.950 0.149 0.000 2.184 122 F HA -0.248 4.281 4.527 0.004 0.000 0.301 122 F C 1.708 177.539 175.800 0.052 0.000 1.076 122 F CA 1.416 59.469 58.000 0.088 0.000 1.295 122 F CB -0.491 38.561 39.000 0.087 0.000 1.026 122 F HN 0.100 nan 8.300 nan 0.000 0.494 123 I N -0.136 120.316 120.570 -0.197 0.000 2.400 123 I HA -0.181 3.992 4.170 0.005 0.000 0.248 123 I C 2.460 178.482 176.117 -0.158 0.000 1.109 123 I CA 1.248 62.335 61.300 -0.354 0.000 1.425 123 I CB -0.661 37.189 38.000 -0.250 0.000 1.094 123 I HN 0.034 nan 8.210 nan 0.000 0.425 124 K N 1.771 122.233 120.400 0.103 0.000 2.057 124 K HA -0.200 4.123 4.320 0.005 0.000 0.207 124 K C 1.864 178.414 176.600 -0.083 0.000 1.049 124 K CA 1.657 57.988 56.287 0.074 0.000 0.931 124 K CB -0.028 32.318 32.500 -0.256 0.000 0.714 124 K HN 0.290 nan 8.250 nan 0.000 0.440 125 E N 0.231 120.374 120.200 -0.095 0.000 2.265 125 E HA -0.139 4.215 4.350 0.005 0.000 0.196 125 E C 0.827 177.360 176.600 -0.111 0.000 0.996 125 E CA 0.883 57.234 56.400 -0.081 0.000 0.832 125 E CB 0.132 29.823 29.700 -0.014 0.000 0.756 125 E HN 0.232 nan 8.360 nan 0.000 0.491 126 K N 0.111 120.393 120.400 -0.196 0.000 2.570 126 K HA 0.127 4.450 4.320 0.005 0.000 0.210 126 K C 0.256 176.750 176.600 -0.176 0.000 1.048 126 K CA 0.159 56.314 56.287 -0.220 0.000 1.167 126 K CB 0.835 33.099 32.500 -0.393 0.000 0.892 126 K HN 0.142 nan 8.250 nan 0.000 0.480 127 G N 1.594 110.322 108.800 -0.119 0.000 2.412 127 G HA2 -0.256 3.707 3.960 0.005 0.000 0.297 127 G HA3 -0.256 3.707 3.960 0.005 0.000 0.297 127 G C 0.165 174.993 174.900 -0.119 0.000 0.965 127 G CA 0.299 45.351 45.100 -0.080 0.000 1.134 127 G HN 0.441 nan 8.290 nan 0.000 0.511 128 G N -1.783 106.910 108.800 -0.178 0.000 2.420 128 G HA2 0.742 4.705 3.960 0.005 0.000 0.331 128 G HA3 0.742 4.705 3.960 0.005 0.000 0.331 128 G C 0.836 175.472 174.900 -0.439 0.000 1.168 128 G CA -0.150 44.763 45.100 -0.311 0.000 0.936 128 G HN 1.084 nan 8.290 nan 0.000 0.479 129 L N -1.433 119.522 121.223 -0.446 0.000 3.271 129 L HA -0.198 4.145 4.340 0.005 0.000 0.385 129 L C 1.151 177.979 176.870 -0.071 0.000 0.696 129 L CA 1.520 56.048 54.840 -0.520 0.000 3.118 129 L CB -0.949 40.310 42.059 -1.332 0.000 0.639 129 L HN 0.657 nan 8.230 nan 0.000 0.752 130 E N 1.286 121.530 120.200 0.074 0.000 2.757 130 E HA 0.285 4.638 4.350 0.005 0.000 0.238 130 E C 1.140 177.861 176.600 0.202 0.000 1.057 130 E CA 1.461 58.058 56.400 0.328 0.000 0.952 130 E CB -0.227 29.661 29.700 0.312 0.000 0.934 130 E HN 0.461 nan 8.360 nan 0.000 0.518 131 G N 4.035 112.962 108.800 0.211 0.000 2.179 131 G HA2 -0.286 3.677 3.960 0.005 0.000 0.260 131 G HA3 -0.286 3.677 3.960 0.005 0.000 0.260 131 G C 0.383 175.345 174.900 0.103 0.000 0.977 131 G CA 0.117 45.282 45.100 0.109 0.000 0.641 131 G HN 0.533 nan 8.290 nan 0.000 0.533 132 I N 0.621 121.316 120.570 0.209 0.000 2.519 132 I HA 0.333 4.506 4.170 0.005 0.000 0.287 132 I C 0.860 177.174 176.117 0.329 0.000 1.047 132 I CA -0.927 60.559 61.300 0.309 0.000 1.381 132 I CB 0.496 38.663 38.000 0.277 0.000 1.417 132 I HN 0.058 nan 8.210 nan 0.000 0.540 133 Y N 4.468 124.873 120.300 0.174 0.000 2.336 133 Y HA 0.118 4.673 4.550 0.007 0.000 0.331 133 Y C -0.039 175.929 175.900 0.112 0.000 1.211 133 Y CA -0.124 58.040 58.100 0.107 0.000 1.346 133 Y CB 0.532 39.029 38.460 0.061 0.000 1.271 133 Y HN 0.419 nan 8.280 nan 0.000 0.538 134 Y N 2.572 122.828 120.300 -0.074 0.000 2.361 134 Y HA 0.530 5.084 4.550 0.007 0.000 0.332 134 Y C -0.391 175.467 175.900 -0.071 0.000 1.101 134 Y CA -0.604 57.328 58.100 -0.280 0.000 1.137 134 Y CB 1.149 39.164 38.460 -0.742 0.000 1.207 134 Y HN 0.597 nan 8.280 nan 0.000 0.463 135 S N 3.224 118.504 115.700 -0.700 0.000 2.536 135 S HA 0.612 5.086 4.470 0.005 0.000 0.271 135 S C 0.135 174.347 174.600 -0.648 0.000 1.134 135 S CA -0.438 57.514 58.200 -0.413 0.000 0.897 135 S CB 1.280 64.373 63.200 -0.179 0.000 1.094 135 S HN 1.106 nan 8.310 nan 0.000 0.473 136 A N 1.899 124.648 122.820 -0.119 0.000 2.139 136 A HA -0.108 4.215 4.320 0.005 0.000 0.221 136 A C 2.102 179.642 177.584 -0.074 0.000 1.159 136 A CA 1.761 53.868 52.037 0.117 0.000 0.662 136 A CB -0.699 18.609 19.000 0.513 0.000 0.796 136 A HN 0.907 nan 8.150 nan 0.000 0.463 137 R N -0.563 119.581 120.500 -0.593 0.000 2.055 137 R HA -0.012 4.331 4.340 0.005 0.000 0.226 137 R C 2.253 178.268 176.300 -0.476 0.000 1.135 137 R CA 1.001 56.457 56.100 -1.074 0.000 0.959 137 R CB -0.267 29.129 30.300 -1.508 0.000 0.854 137 R HN 0.466 nan 8.270 nan 0.000 0.431 138 R N -0.282 120.003 120.500 -0.359 0.000 2.152 138 R HA -0.164 4.179 4.340 0.005 0.000 0.232 138 R C 2.344 178.630 176.300 -0.024 0.000 1.117 138 R CA 1.324 57.329 56.100 -0.158 0.000 0.981 138 R CB -0.606 29.664 30.300 -0.050 0.000 0.870 138 R HN 0.469 nan 8.270 nan 0.000 0.451 139 H N 1.455 120.420 119.070 -0.176 0.000 2.267 139 H HA -0.148 4.411 4.556 0.005 0.000 0.297 139 H C 2.060 177.421 175.328 0.054 0.000 1.080 139 H CA 1.984 58.078 56.048 0.076 0.000 1.278 139 H CB 0.011 29.837 29.762 0.108 0.000 1.365 139 H HN 0.071 nan 8.280 nan 0.000 0.489 140 R N 0.318 120.900 120.500 0.137 0.000 2.152 140 R HA -0.066 4.277 4.340 0.005 0.000 0.232 140 R C 2.739 179.028 176.300 -0.018 0.000 1.117 140 R CA 1.203 57.342 56.100 0.064 0.000 0.981 140 R CB -0.168 30.172 30.300 0.067 0.000 0.870 140 R HN 0.390 nan 8.270 nan 0.000 0.451 141 I N 0.618 121.155 120.570 -0.054 0.000 2.264 141 I HA -0.303 3.870 4.170 0.005 0.000 0.248 141 I C 2.185 178.293 176.117 -0.014 0.000 1.111 141 I CA 0.761 62.033 61.300 -0.047 0.000 1.382 141 I CB -0.298 37.654 38.000 -0.081 0.000 1.060 141 I HN 0.277 nan 8.210 nan 0.000 0.418 142 L N 0.869 122.063 121.223 -0.048 0.000 1.988 142 L HA -0.198 4.145 4.340 0.005 0.000 0.207 142 L C 2.018 178.945 176.870 0.096 0.000 1.071 142 L CA 1.994 56.821 54.840 -0.022 0.000 0.744 142 L CB -0.993 41.013 42.059 -0.089 0.000 0.893 142 L HN 0.124 nan 8.230 nan 0.000 0.433 143 D N -0.144 120.259 120.400 0.005 0.000 2.218 143 D HA -0.265 4.378 4.640 0.005 0.000 0.194 143 D C 2.197 178.586 176.300 0.148 0.000 1.007 143 D CA 2.161 56.201 54.000 0.066 0.000 0.879 143 D CB -0.104 40.660 40.800 -0.061 0.000 0.918 143 D HN 0.507 nan 8.370 nan 0.000 0.449 144 I N -0.843 119.790 120.570 0.104 0.000 2.400 144 I HA -0.206 3.968 4.170 0.005 0.000 0.248 144 I C 2.251 178.434 176.117 0.110 0.000 1.109 144 I CA 0.291 61.645 61.300 0.089 0.000 1.425 144 I CB -0.301 37.730 38.000 0.052 0.000 1.094 144 I HN -0.035 nan 8.210 nan 0.000 0.425 145 Y N 2.200 122.517 120.300 0.027 0.000 2.102 145 Y HA -0.296 4.257 4.550 0.006 0.000 0.280 145 Y C 2.341 178.273 175.900 0.053 0.000 1.178 145 Y CA 1.791 59.909 58.100 0.030 0.000 1.146 145 Y CB -0.200 38.268 38.460 0.013 0.000 0.968 145 Y HN 0.015 nan 8.280 nan 0.000 0.504 146 L N -0.006 121.388 121.223 0.285 0.000 2.083 146 L HA -0.221 4.122 4.340 0.005 0.000 0.209 146 L C 2.485 179.375 176.870 0.034 0.000 1.083 146 L CA 2.033 56.978 54.840 0.174 0.000 0.752 146 L CB -0.691 41.471 42.059 0.172 0.000 0.899 146 L HN 0.374 nan 8.230 nan 0.000 0.433 147 E N 0.163 120.391 120.200 0.046 0.000 2.076 147 E HA -0.152 4.201 4.350 0.005 0.000 0.190 147 E C 2.111 178.687 176.600 -0.041 0.000 0.979 147 E CA 0.602 57.012 56.400 0.017 0.000 0.807 147 E CB 0.332 30.061 29.700 0.047 0.000 0.761 147 E HN 0.217 nan 8.360 nan 0.000 0.454 148 K N 0.347 120.699 120.400 -0.080 0.000 2.167 148 K HA -0.050 4.273 4.320 0.005 0.000 0.203 148 K C 1.727 178.222 176.600 -0.175 0.000 1.052 148 K CA 0.852 57.071 56.287 -0.112 0.000 0.956 148 K CB 0.196 32.629 32.500 -0.111 0.000 0.735 148 K HN 0.171 nan 8.250 nan 0.000 0.451 149 E N 0.223 120.249 120.200 -0.289 0.000 2.290 149 E HA 0.004 4.357 4.350 0.005 0.000 0.197 149 E C 0.887 177.375 176.600 -0.187 0.000 0.948 149 E CA 0.558 56.761 56.400 -0.328 0.000 0.895 149 E CB 0.472 29.733 29.700 -0.732 0.000 0.865 149 E HN 0.212 nan 8.360 nan 0.000 0.486 150 E N -0.240 119.878 120.200 -0.136 0.000 2.676 150 E HA 0.187 4.540 4.350 0.005 0.000 0.222 150 E C 0.604 177.169 176.600 -0.060 0.000 0.968 150 E CA 0.252 56.602 56.400 -0.083 0.000 1.090 150 E CB 0.980 30.654 29.700 -0.044 0.000 1.066 150 E HN 0.214 nan 8.360 nan 0.000 0.496 151 G N 2.518 111.287 108.800 -0.052 0.000 2.356 151 G HA2 -0.294 3.669 3.960 0.005 0.000 0.296 151 G HA3 -0.294 3.669 3.960 0.005 0.000 0.296 151 G C 0.226 175.118 174.900 -0.013 0.000 1.022 151 G CA 0.401 45.485 45.100 -0.028 0.000 0.961 151 G HN 0.281 nan 8.290 nan 0.000 0.510 152 I N 0.417 120.984 120.570 -0.006 0.000 2.331 152 I HA 0.283 4.456 4.170 0.005 0.000 0.292 152 I C 1.171 177.332 176.117 0.073 0.000 0.998 152 I CA -0.990 60.305 61.300 -0.008 0.000 1.267 152 I CB 1.170 39.110 38.000 -0.100 0.000 1.386 152 I HN 0.016 nan 8.210 nan 0.000 0.476 153 I N 8.879 129.501 120.570 0.086 0.000 2.671 153 I HA 0.027 4.200 4.170 0.005 0.000 0.285 153 I C -1.625 174.672 176.117 0.300 0.000 1.148 153 I CA -1.124 60.260 61.300 0.140 0.000 1.386 153 I CB 0.037 38.100 38.000 0.104 0.000 1.406 153 I HN 0.342 nan 8.210 nan 0.000 0.540 154 P HA -0.040 nan 4.420 nan 0.000 0.269 154 P C 0.303 177.608 177.300 0.009 0.000 1.461 154 P CA 0.190 63.454 63.100 0.272 0.000 0.809 154 P CB -0.298 31.476 31.700 0.123 0.000 1.503 155 D N -1.728 118.754 120.400 0.136 0.000 2.349 155 D HA -0.135 4.508 4.640 0.005 0.000 0.224 155 D C 1.423 177.745 176.300 0.037 0.000 1.029 155 D CA 0.166 54.199 54.000 0.055 0.000 0.879 155 D CB -0.914 39.941 40.800 0.092 0.000 0.906 155 D HN 0.355 nan 8.370 nan 0.000 0.528 156 W N 0.699 121.972 121.300 -0.044 0.000 2.526 156 W HA 0.156 4.818 4.660 0.003 0.000 0.294 156 W C 0.669 177.104 176.519 -0.140 0.000 1.181 156 W CA -0.476 56.817 57.345 -0.087 0.000 1.373 156 W CB -1.129 28.239 29.460 -0.154 0.000 1.112 156 W HN -0.070 nan 8.180 nan 0.000 0.545 157 Q N 2.781 121.622 119.800 -1.600 0.000 2.257 157 Q HA 0.053 4.396 4.340 0.005 0.000 0.273 157 Q C -1.327 174.336 176.000 -0.563 0.000 1.153 157 Q CA 0.806 55.676 55.803 -1.555 0.000 0.922 157 Q CB 0.046 27.539 28.738 -2.076 0.000 1.242 157 Q HN -0.009 nan 8.270 nan 0.000 0.409 158 D N 2.676 122.754 120.400 -0.537 0.000 2.609 158 D HA 0.431 5.074 4.640 0.005 0.000 0.239 158 D C -1.702 174.286 176.300 -0.521 0.000 1.229 158 D CA -0.234 53.596 54.000 -0.282 0.000 0.808 158 D CB 1.032 41.767 40.800 -0.108 0.000 1.448 158 D HN 0.423 nan 8.370 nan 0.000 0.433 159 Y N -1.337 118.984 120.300 0.034 0.000 2.715 159 Y HA 0.445 4.997 4.550 0.004 0.000 0.331 159 Y C 0.456 176.327 175.900 -0.050 0.000 1.197 159 Y CA -1.097 57.022 58.100 0.032 0.000 1.079 159 Y CB 1.271 39.730 38.460 -0.003 0.000 1.298 159 Y HN 0.215 nan 8.280 nan 0.000 0.477 160 T N -2.000 112.613 114.554 0.099 0.000 2.856 160 T HA 0.215 4.568 4.350 0.005 0.000 0.292 160 T C 1.087 175.703 174.700 -0.140 0.000 0.980 160 T CA -0.007 62.012 62.100 -0.135 0.000 1.091 160 T CB 1.336 69.991 68.868 -0.355 0.000 0.936 160 T HN 0.843 nan 8.240 nan 0.000 0.503 161 S N 3.340 118.967 115.700 -0.122 0.000 2.365 161 S HA 0.231 4.704 4.470 0.005 0.000 0.225 161 S C 1.572 176.291 174.600 0.199 0.000 1.039 161 S CA 0.858 59.106 58.200 0.079 0.000 1.033 161 S CB -1.510 61.782 63.200 0.153 0.000 0.887 161 S HN 2.176 nan 8.310 nan 0.000 0.447 162 G N 1.070 109.768 108.800 -0.170 0.000 2.384 162 G HA2 0.083 4.046 3.960 0.005 0.000 0.200 162 G HA3 0.083 4.046 3.960 0.005 0.000 0.200 162 G C -2.885 171.673 174.900 -0.570 0.000 1.205 162 G CA -0.381 44.479 45.100 -0.400 0.000 1.116 162 G HN 0.508 nan 8.290 nan 0.000 0.547 163 P HA 0.491 nan 4.420 nan 0.000 0.342 163 P C 1.421 178.454 177.300 -0.445 0.000 1.397 163 P CA 1.558 63.982 63.100 -1.126 0.000 0.838 163 P CB -0.402 30.548 31.700 -1.249 0.000 2.030 164 G N -0.823 107.785 108.800 -0.320 0.000 2.566 164 G HA2 -0.266 3.697 3.960 0.005 0.000 0.280 164 G HA3 -0.266 3.697 3.960 0.005 0.000 0.280 164 G C -0.117 174.681 174.900 -0.170 0.000 1.225 164 G CA -0.037 44.962 45.100 -0.168 0.000 0.966 164 G HN 0.546 nan 8.290 nan 0.000 0.560 165 I N 1.988 122.477 120.570 -0.134 0.000 2.634 165 I HA 0.262 4.435 4.170 0.005 0.000 0.284 165 I C 0.650 176.536 176.117 -0.385 0.000 1.124 165 I CA -0.196 60.927 61.300 -0.295 0.000 1.417 165 I CB 0.576 38.352 38.000 -0.375 0.000 1.396 165 I HN 0.281 nan 8.210 nan 0.000 0.571 166 R N 6.049 126.272 120.500 -0.461 0.000 2.295 166 R HA 0.446 4.789 4.340 0.005 0.000 0.324 166 R C -1.289 174.836 176.300 -0.292 0.000 0.968 166 R CA -0.786 55.120 56.100 -0.324 0.000 0.837 166 R CB 0.728 30.845 30.300 -0.305 0.000 1.133 166 R HN 0.395 nan 8.270 nan 0.000 0.450 167 Y N 2.421 122.809 120.300 0.148 0.000 2.420 167 Y HA 0.397 4.952 4.550 0.009 0.000 0.334 167 Y C -1.786 174.292 175.900 0.298 0.000 1.094 167 Y CA -2.738 55.502 58.100 0.234 0.000 1.126 167 Y CB 1.295 39.867 38.460 0.187 0.000 1.217 167 Y HN 0.397 nan 8.280 nan 0.000 0.462 168 P HA 0.127 nan 4.420 nan 0.000 0.271 168 P C -0.418 177.039 177.300 0.261 0.000 1.216 168 P CA -0.292 62.974 63.100 0.276 0.000 0.771 168 P CB 0.656 32.656 31.700 0.500 0.000 0.864 169 K N 0.712 121.198 120.400 0.143 0.000 2.520 169 K HA 0.137 4.460 4.320 0.005 0.000 0.205 169 K C -0.202 176.644 176.600 0.411 0.000 1.035 169 K CA 0.357 56.824 56.287 0.300 0.000 1.188 169 K CB -0.077 32.520 32.500 0.161 0.000 0.894 169 K HN 0.404 nan 8.250 nan 0.000 0.497 170 T N 0.995 115.797 114.554 0.414 0.000 3.068 170 T HA 0.166 4.519 4.350 0.005 0.000 0.364 170 T C -0.771 174.265 174.700 0.560 0.000 1.161 170 T CA -0.643 61.721 62.100 0.441 0.000 1.155 170 T CB 0.018 69.085 68.868 0.331 0.000 1.060 170 T HN 0.049 nan 8.240 nan 0.000 0.513 171 F N 2.320 122.562 119.950 0.488 0.000 2.626 171 F HA 0.376 4.902 4.527 -0.001 0.000 0.354 171 F C 1.539 177.572 175.800 0.389 0.000 1.168 171 F CA 1.860 60.130 58.000 0.450 0.000 1.368 171 F CB 0.239 39.372 39.000 0.222 0.000 1.092 171 F HN 0.757 nan 8.300 nan 0.000 0.612 172 G N 3.101 111.711 108.800 -0.316 0.000 2.284 172 G HA2 -0.320 3.643 3.960 0.005 0.000 0.230 172 G HA3 -0.320 3.643 3.960 0.005 0.000 0.230 172 G C 0.146 174.956 174.900 -0.150 0.000 1.021 172 G CA 0.024 44.933 45.100 -0.319 0.000 0.619 172 G HN 0.795 nan 8.290 nan 0.000 0.510 173 W N 1.903 123.122 121.300 -0.136 0.000 2.303 173 W HA 0.533 5.196 4.660 0.006 0.000 0.318 173 W C 0.357 176.807 176.519 -0.114 0.000 1.362 173 W CA -0.156 57.176 57.345 -0.022 0.000 1.234 173 W CB 0.225 29.807 29.460 0.203 0.000 1.248 173 W HN 0.114 nan 8.180 nan 0.000 0.546 174 L N 6.694 127.482 121.223 -0.725 0.000 3.094 174 L HA 0.204 4.547 4.340 0.005 0.000 0.254 174 L C -1.086 175.016 176.870 -1.280 0.000 1.298 174 L CA -0.164 54.061 54.840 -1.024 0.000 1.050 174 L CB -0.434 40.784 42.059 -1.401 0.000 1.420 174 L HN 0.327 nan 8.230 nan 0.000 0.548 175 W N 1.621 122.568 121.300 -0.589 0.000 2.781 175 W HA 0.439 5.106 4.660 0.012 0.000 0.333 175 W C -0.198 176.431 176.519 0.184 0.000 1.047 175 W CA -0.751 56.492 57.345 -0.171 0.000 1.236 175 W CB 1.574 30.972 29.460 -0.102 0.000 1.394 175 W HN -0.088 nan 8.180 nan 0.000 0.466 176 K N 2.312 122.923 120.400 0.350 0.000 2.259 176 K HA 0.788 5.111 4.320 0.005 0.000 0.249 176 K C -1.012 175.622 176.600 0.057 0.000 0.942 176 K CA -0.923 55.489 56.287 0.208 0.000 0.816 176 K CB 1.938 34.471 32.500 0.056 0.000 1.155 176 K HN 0.498 nan 8.250 nan 0.000 0.428 177 L N 2.651 123.777 121.223 -0.161 0.000 2.281 177 L HA 0.336 4.679 4.340 0.005 0.000 0.285 177 L C -0.808 175.868 176.870 -0.324 0.000 1.074 177 L CA -1.036 53.578 54.840 -0.377 0.000 0.817 177 L CB 1.270 42.940 42.059 -0.647 0.000 1.168 177 L HN 0.403 nan 8.230 nan 0.000 0.434 178 V N 4.491 124.254 119.914 -0.251 0.000 2.444 178 V HA 0.384 4.507 4.120 0.005 0.000 0.294 178 V C -2.157 173.829 176.094 -0.179 0.000 1.022 178 V CA -1.931 60.253 62.300 -0.194 0.000 0.850 178 V CB 1.702 33.454 31.823 -0.118 0.000 0.992 178 V HN 0.562 nan 8.190 nan 0.000 0.426 179 P HA 0.243 nan 4.420 nan 0.000 0.271 179 P C -0.323 176.923 177.300 -0.090 0.000 1.233 179 P CA 0.076 63.105 63.100 -0.118 0.000 0.789 179 P CB 0.670 32.313 31.700 -0.095 0.000 0.951 201 S N -1.410 114.312 115.700 0.036 0.000 2.745 201 S HA 0.539 5.012 4.470 0.005 0.000 0.306 201 S C -0.242 174.356 174.600 -0.004 0.000 1.137 201 S CA -0.565 57.663 58.200 0.047 0.000 0.900 201 S CB 1.885 65.159 63.200 0.124 0.000 1.176 201 S HN 0.674 nan 8.310 nan 0.000 0.520 202 Q N -0.083 119.674 119.800 -0.072 0.000 2.360 202 Q HA 0.152 4.496 4.340 0.005 0.000 0.202 202 Q C -0.174 175.603 176.000 -0.372 0.000 0.915 202 Q CA 0.358 56.016 55.803 -0.243 0.000 0.943 202 Q CB 0.145 28.675 28.738 -0.346 0.000 1.064 202 Q HN 0.733 nan 8.270 nan 0.000 0.511 203 W N 0.519 121.804 121.300 -0.025 0.000 3.239 203 W HA 0.163 4.826 4.660 0.005 0.000 0.368 203 W C 0.564 177.075 176.519 -0.013 0.000 1.154 203 W CA -0.848 56.480 57.345 -0.028 0.000 1.860 203 W CB 0.391 29.826 29.460 -0.041 0.000 1.094 203 W HN -0.010 nan 8.180 nan 0.000 0.643 204 D N 0.722 121.199 120.400 0.129 0.000 2.223 204 D HA -0.061 4.582 4.640 0.005 0.000 0.250 204 D C -0.246 176.100 176.300 0.077 0.000 1.287 204 D CA 0.552 54.609 54.000 0.094 0.000 0.977 204 D CB 0.557 41.383 40.800 0.043 0.000 1.177 204 D HN -0.189 nan 8.370 nan 0.000 0.536 205 D N -1.663 118.769 120.400 0.054 0.000 2.233 205 D HA 0.305 4.948 4.640 0.005 0.000 0.240 205 D C -1.965 174.321 176.300 -0.024 0.000 1.074 205 D CA -1.811 52.210 54.000 0.035 0.000 0.838 205 D CB 1.664 42.498 40.800 0.056 0.000 1.124 205 D HN -0.015 nan 8.370 nan 0.000 0.475 206 P HA -0.059 nan 4.420 nan 0.000 0.220 206 P C 0.214 177.298 177.300 -0.360 0.000 1.144 206 P CA 1.027 63.959 63.100 -0.279 0.000 0.800 206 P CB 0.075 31.533 31.700 -0.403 0.000 0.772 207 W N -1.692 119.576 121.300 -0.055 0.000 3.123 207 W HA 0.398 5.063 4.660 0.008 0.000 0.383 207 W C 1.276 177.771 176.519 -0.040 0.000 1.102 207 W CA 0.119 57.434 57.345 -0.051 0.000 1.865 207 W CB -0.210 29.210 29.460 -0.066 0.000 1.111 207 W HN -0.052 nan 8.180 nan 0.000 0.621 208 G N 1.063 109.938 108.800 0.126 0.000 2.200 208 G HA2 -0.339 3.624 3.960 0.005 0.000 0.267 208 G HA3 -0.339 3.624 3.960 0.005 0.000 0.267 208 G C 0.144 175.094 174.900 0.083 0.000 0.993 208 G CA 0.407 45.556 45.100 0.083 0.000 0.701 208 G HN 0.380 nan 8.290 nan 0.000 0.524 209 E N -1.060 119.198 120.200 0.097 0.000 2.250 209 E HA 0.572 4.925 4.350 0.005 0.000 0.265 209 E C 0.224 176.842 176.600 0.030 0.000 1.033 209 E CA -0.935 55.495 56.400 0.050 0.000 0.888 209 E CB 1.926 31.642 29.700 0.027 0.000 1.151 209 E HN 0.062 nan 8.360 nan 0.000 0.412 210 V N 2.337 122.258 119.914 0.011 0.000 2.644 210 V HA 0.354 4.478 4.120 0.005 0.000 0.295 210 V C -0.113 175.939 176.094 -0.070 0.000 1.053 210 V CA -0.379 61.927 62.300 0.011 0.000 0.987 210 V CB 0.760 32.610 31.823 0.045 0.000 1.006 210 V HN 0.419 nan 8.190 nan 0.000 0.472 211 L N 3.281 124.442 121.223 -0.102 0.000 2.431 211 L HA 0.887 5.230 4.340 0.005 0.000 0.266 211 L C -0.416 176.281 176.870 -0.288 0.000 0.978 211 L CA -0.545 54.148 54.840 -0.245 0.000 0.822 211 L CB 2.097 43.919 42.059 -0.396 0.000 1.310 211 L HN 0.739 nan 8.230 nan 0.000 0.409 212 A N 1.758 124.374 122.820 -0.340 0.000 2.515 212 A HA 0.683 5.006 4.320 0.005 0.000 0.298 212 A C -1.517 175.962 177.584 -0.175 0.000 1.059 212 A CA -0.533 51.324 52.037 -0.299 0.000 0.698 212 A CB 1.376 20.141 19.000 -0.393 0.000 1.289 212 A HN 0.612 nan 8.150 nan 0.000 0.404 213 W N 1.250 122.566 121.300 0.026 0.000 2.150 213 W HA 0.495 5.157 4.660 0.003 0.000 0.341 213 W C 0.452 177.105 176.519 0.223 0.000 1.276 213 W CA 0.344 57.769 57.345 0.134 0.000 1.238 213 W CB 0.982 30.493 29.460 0.086 0.000 1.128 213 W HN 0.769 nan 8.180 nan 0.000 0.581 214 K N 2.458 123.233 120.400 0.625 0.000 2.569 214 K HA 0.217 4.541 4.320 0.005 0.000 0.259 214 K C -1.489 175.292 176.600 0.302 0.000 0.932 214 K CA -0.735 55.819 56.287 0.445 0.000 0.833 214 K CB 1.391 34.007 32.500 0.193 0.000 1.340 214 K HN 0.176 nan 8.250 nan 0.000 0.429 215 F N 2.564 122.400 119.950 -0.190 0.000 2.418 215 F HA 0.361 4.891 4.527 0.005 0.000 0.341 215 F C -0.292 175.285 175.800 -0.371 0.000 1.120 215 F CA 0.760 58.295 58.000 -0.774 0.000 1.232 215 F CB 0.970 39.370 39.000 -1.000 0.000 1.175 215 F HN 0.539 nan 8.300 nan 0.000 0.569 216 D N 6.467 126.256 120.400 -1.018 0.000 2.419 216 D HA 0.254 4.897 4.640 0.005 0.000 0.219 216 D C -2.406 173.490 176.300 -0.674 0.000 1.349 216 D CA -1.543 52.142 54.000 -0.526 0.000 0.964 216 D CB 1.915 42.588 40.800 -0.212 0.000 1.463 216 D HN 0.094 nan 8.370 nan 0.000 0.573 217 P HA 0.004 nan 4.420 nan 0.000 0.229 217 P C 1.171 178.425 177.300 -0.077 0.000 1.160 217 P CA 0.695 63.664 63.100 -0.218 0.000 0.777 217 P CB 0.368 32.127 31.700 0.098 0.000 0.814 218 T N 0.273 114.817 114.554 -0.016 0.000 2.849 218 T HA -0.087 4.266 4.350 0.005 0.000 0.270 218 T C 1.450 176.188 174.700 0.064 0.000 1.066 218 T CA 1.001 63.156 62.100 0.092 0.000 1.130 218 T CB -0.838 68.077 68.868 0.078 0.000 0.864 218 T HN 0.168 nan 8.240 nan 0.000 0.481 219 L N 0.406 121.591 121.223 -0.063 0.000 2.622 219 L HA 0.190 4.533 4.340 0.005 0.000 0.233 219 L C 2.589 179.253 176.870 -0.344 0.000 1.156 219 L CA 0.314 55.131 54.840 -0.039 0.000 0.866 219 L CB -0.631 41.394 42.059 -0.057 0.000 0.980 219 L HN 0.204 nan 8.230 nan 0.000 0.448 220 A N -1.178 121.355 122.820 -0.478 0.000 2.147 220 A HA 0.057 4.380 4.320 0.005 0.000 0.211 220 A C 0.960 178.083 177.584 -0.769 0.000 1.160 220 A CA 0.478 51.989 52.037 -0.877 0.000 0.781 220 A CB -0.039 18.384 19.000 -0.960 0.000 0.842 220 A HN 0.451 nan 8.150 nan 0.000 0.475 221 Y N -0.759 119.686 120.300 0.241 0.000 2.768 221 Y HA 0.333 4.887 4.550 0.005 0.000 0.249 221 Y C -0.306 175.804 175.900 0.350 0.000 1.146 221 Y CA -0.509 57.800 58.100 0.348 0.000 1.171 221 Y CB 0.322 38.886 38.460 0.174 0.000 1.249 221 Y HN 0.022 nan 8.280 nan 0.000 0.567 222 T N -0.092 114.809 114.554 0.578 0.000 3.829 222 T HA 0.048 4.401 4.350 0.005 0.000 0.332 222 T C -1.443 173.569 174.700 0.521 0.000 0.845 222 T CA -0.540 61.790 62.100 0.383 0.000 1.010 222 T CB 0.062 69.059 68.868 0.216 0.000 1.051 222 T HN 0.046 nan 8.240 nan 0.000 0.465 223 Y N 4.279 124.655 120.300 0.127 0.000 2.758 223 Y HA 0.111 4.662 4.550 0.002 0.000 0.351 223 Y C 1.640 177.599 175.900 0.099 0.000 1.214 223 Y CA -1.012 57.123 58.100 0.059 0.000 1.983 223 Y CB -0.326 37.904 38.460 -0.384 0.000 2.062 223 Y HN 0.566 nan 8.280 nan 0.000 0.416 224 E N 1.611 121.804 120.200 -0.012 0.000 2.208 224 E HA -0.328 4.025 4.350 0.005 0.000 0.202 224 E C 2.129 178.569 176.600 -0.267 0.000 1.014 224 E CA 1.217 57.450 56.400 -0.277 0.000 0.819 224 E CB -0.377 28.912 29.700 -0.685 0.000 0.735 224 E HN 0.719 nan 8.360 nan 0.000 0.469 225 A N 1.137 123.788 122.820 -0.281 0.000 1.837 225 A HA -0.236 4.087 4.320 0.005 0.000 0.216 225 A C 2.136 179.767 177.584 0.078 0.000 1.210 225 A CA 1.718 53.698 52.037 -0.095 0.000 0.632 225 A CB -1.293 17.538 19.000 -0.282 0.000 0.843 225 A HN 0.343 nan 8.150 nan 0.000 0.448 226 Y N 0.168 120.342 120.300 -0.209 0.000 2.574 226 Y HA -0.060 4.492 4.550 0.002 0.000 0.294 226 Y C 2.203 178.118 175.900 0.025 0.000 1.142 226 Y CA 1.044 59.177 58.100 0.055 0.000 1.314 226 Y CB -0.057 38.386 38.460 -0.029 0.000 0.991 226 Y HN 0.071 nan 8.280 nan 0.000 0.555 227 V N -0.019 119.925 119.914 0.049 0.000 2.244 227 V HA -0.298 3.825 4.120 0.005 0.000 0.244 227 V C 2.032 178.042 176.094 -0.140 0.000 1.042 227 V CA 2.534 64.816 62.300 -0.030 0.000 1.006 227 V CB -0.294 31.486 31.823 -0.071 0.000 0.641 227 V HN 0.296 nan 8.190 nan 0.000 0.446 228 R N -1.853 118.516 120.500 -0.219 0.000 2.146 228 R HA 0.142 4.485 4.340 0.005 0.000 0.206 228 R C 0.246 176.191 176.300 -0.592 0.000 1.049 228 R CA 0.418 56.246 56.100 -0.452 0.000 1.029 228 R CB 0.161 30.088 30.300 -0.621 0.000 0.949 228 R HN 0.526 nan 8.270 nan 0.000 0.471 229 Y N 0.063 120.346 120.300 -0.028 0.000 2.553 229 Y HA 0.345 4.899 4.550 0.008 0.000 0.369 229 Y C -2.031 173.884 175.900 0.026 0.000 0.964 229 Y CA -2.602 55.490 58.100 -0.014 0.000 1.156 229 Y CB 1.089 39.552 38.460 0.005 0.000 1.218 229 Y HN -0.029 nan 8.280 nan 0.000 0.630 230 P HA -0.150 nan 4.420 nan 0.000 0.226 230 P C 1.327 178.661 177.300 0.056 0.000 1.153 230 P CA 1.181 64.035 63.100 -0.411 0.000 0.777 230 P CB 0.388 31.463 31.700 -1.043 0.000 0.794 231 E N 0.779 121.011 120.200 0.053 0.000 2.418 231 E HA -0.152 4.202 4.350 0.005 0.000 0.197 231 E C 0.318 176.959 176.600 0.069 0.000 1.026 231 E CA 0.874 57.320 56.400 0.077 0.000 0.862 231 E CB -0.711 29.020 29.700 0.051 0.000 0.799 231 E HN 0.383 nan 8.360 nan 0.000 0.518 232 E N 0.361 120.541 120.200 -0.033 0.000 2.338 232 E HA 0.239 4.592 4.350 0.005 0.000 0.231 232 E C -1.157 175.098 176.600 -0.575 0.000 1.231 232 E CA -0.279 55.955 56.400 -0.275 0.000 1.490 232 E CB -0.233 29.255 29.700 -0.353 0.000 1.360 232 E HN 0.120 nan 8.360 nan 0.000 0.435 233 F N 0.525 120.563 119.950 0.146 0.000 2.671 233 F HA 0.486 5.016 4.527 0.005 0.000 0.332 233 F C 0.723 176.607 175.800 0.141 0.000 1.189 233 F CA -0.615 57.495 58.000 0.183 0.000 0.988 233 F CB 1.979 41.166 39.000 0.312 0.000 1.258 233 F HN 0.146 nan 8.300 nan 0.000 0.471 234 G N 0.000 108.943 108.800 0.238 0.000 5.446 234 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 234 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 234 G CA 0.000 45.196 45.100 0.161 0.000 0.502 234 G HN 0.000 nan 8.290 nan 0.000 0.925