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 2vwa_1_D DATA FIRST_RESID 130 DATA SEQUENCE NKINLNKPII ENKNNVDVSI KRYNNFVDIA RLSIQKHFEH LSNDQKDSHV DATA SEQUENCE NNXEYXQKFV QGLQENRNIS LSKYQENKAV XDLKYHLQKV YANYLSQEEN 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 130 N HA 0.000 nan 4.740 nan 0.000 0.220 130 N C 0.000 175.496 175.510 -0.023 0.000 1.280 130 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 130 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 131 K N 1.500 121.884 120.400 -0.028 0.000 2.156 131 K HA 0.507 4.828 4.320 0.000 0.000 0.254 131 K C -0.586 175.969 176.600 -0.075 0.000 0.950 131 K CA -0.594 55.676 56.287 -0.028 0.000 0.849 131 K CB 1.887 34.385 32.500 -0.004 0.000 1.100 131 K HN -0.115 nan 8.250 nan 0.000 0.434 132 I N 2.808 123.305 120.570 -0.121 0.000 2.315 132 I HA 0.124 4.294 4.170 0.000 0.000 0.291 132 I C 0.106 176.144 176.117 -0.131 0.000 1.006 132 I CA -0.670 60.495 61.300 -0.226 0.000 1.265 132 I CB 0.652 38.320 38.000 -0.553 0.000 1.387 132 I HN 0.505 nan 8.210 nan 0.000 0.475 133 N N 6.694 125.334 118.700 -0.100 0.000 2.411 133 N HA 0.222 4.963 4.740 0.000 0.000 0.259 133 N C 0.433 175.923 175.510 -0.034 0.000 1.103 133 N CA -0.086 52.939 53.050 -0.041 0.000 0.954 133 N CB 1.064 39.535 38.487 -0.027 0.000 1.085 133 N HN 0.541 nan 8.380 nan 0.000 0.485 134 L N 2.493 123.727 121.223 0.018 0.000 2.607 134 L HA 0.182 4.522 4.340 0.000 0.000 0.228 134 L C 1.147 178.055 176.870 0.064 0.000 1.123 134 L CA -0.036 54.839 54.840 0.059 0.000 0.890 134 L CB 0.001 42.151 42.059 0.151 0.000 1.103 134 L HN 0.411 nan 8.230 nan 0.000 0.468 135 N N 0.479 119.206 118.700 0.046 0.000 2.446 135 N HA -0.012 4.729 4.740 0.000 0.000 0.179 135 N C 0.354 175.879 175.510 0.025 0.000 1.054 135 N CA 0.471 53.545 53.050 0.040 0.000 0.905 135 N CB 0.166 38.675 38.487 0.036 0.000 0.973 135 N HN 0.355 nan 8.380 nan 0.000 0.448 136 K N 2.039 122.448 120.400 0.015 0.000 2.326 136 K HA 0.211 4.532 4.320 0.000 0.000 0.275 136 K C -2.203 174.404 176.600 0.011 0.000 1.018 136 K CA -1.326 54.966 56.287 0.007 0.000 0.962 136 K CB 0.193 32.691 32.500 -0.004 0.000 0.953 136 K HN -0.028 nan 8.250 nan 0.000 0.475 137 P HA 0.055 nan 4.420 nan 0.000 0.270 137 P C -0.239 177.067 177.300 0.009 0.000 1.223 137 P CA -0.118 62.990 63.100 0.012 0.000 0.785 137 P CB 0.398 32.103 31.700 0.010 0.000 0.923 138 I N 1.983 122.561 120.570 0.012 0.000 2.452 138 I HA 0.108 4.278 4.170 0.000 0.000 0.287 138 I C 0.575 176.696 176.117 0.007 0.000 1.079 138 I CA 0.119 61.425 61.300 0.010 0.000 1.387 138 I CB -0.196 37.814 38.000 0.015 0.000 1.404 138 I HN 0.102 nan 8.210 nan 0.000 0.522 139 I N 5.668 126.240 120.570 0.003 0.000 2.566 139 I HA 0.223 4.393 4.170 0.000 0.000 0.303 139 I C 0.644 176.762 176.117 0.002 0.000 0.983 139 I CA -0.730 60.571 61.300 0.002 0.000 1.235 139 I CB 1.068 39.067 38.000 -0.002 0.000 1.386 139 I HN 0.575 nan 8.210 nan 0.000 0.494 140 E N 4.231 124.433 120.200 0.003 0.000 2.376 140 E HA -0.056 4.295 4.350 0.000 0.000 0.266 140 E C -0.465 176.136 176.600 0.001 0.000 1.009 140 E CA -0.312 56.090 56.400 0.004 0.000 0.902 140 E CB 0.579 30.281 29.700 0.004 0.000 0.972 140 E HN 0.408 nan 8.360 nan 0.000 0.439 141 N N 4.226 122.928 118.700 0.003 0.000 2.420 141 N HA -0.001 4.739 4.740 0.000 0.000 0.262 141 N C -0.549 174.961 175.510 0.000 0.000 1.144 141 N CA -0.007 53.042 53.050 -0.001 0.000 0.952 141 N CB 0.650 39.136 38.487 -0.001 0.000 1.081 141 N HN 0.278 nan 8.380 nan 0.000 0.480 142 K N 2.271 122.668 120.400 -0.004 0.000 2.681 142 K HA 0.212 4.532 4.320 0.000 0.000 0.211 142 K C -0.489 176.107 176.600 -0.006 0.000 1.075 142 K CA -0.207 56.077 56.287 -0.004 0.000 1.141 142 K CB -0.466 32.031 32.500 -0.005 0.000 0.896 142 K HN 0.505 nan 8.250 nan 0.000 0.470 143 N N 0.925 119.622 118.700 -0.005 0.000 2.314 143 N HA 0.233 4.973 4.740 0.000 0.000 0.294 143 N C -0.178 175.332 175.510 0.001 0.000 1.029 143 N CA -0.130 52.916 53.050 -0.007 0.000 0.845 143 N CB 1.075 39.553 38.487 -0.015 0.000 1.321 143 N HN 0.031 nan 8.380 nan 0.000 0.481 144 N N 1.044 119.741 118.700 -0.004 0.000 2.184 144 N HA 0.066 4.806 4.740 0.000 0.000 0.206 144 N C -0.352 175.153 175.510 -0.009 0.000 1.151 144 N CA 0.138 53.185 53.050 -0.005 0.000 0.878 144 N CB 1.475 39.953 38.487 -0.014 0.000 1.014 144 N HN 0.197 nan 8.380 nan 0.000 0.512 145 V N 3.161 123.069 119.914 -0.009 0.000 2.322 145 V HA 0.085 4.205 4.120 0.000 0.000 0.258 145 V C -0.234 175.855 176.094 -0.008 0.000 1.074 145 V CA -0.715 61.578 62.300 -0.011 0.000 0.909 145 V CB 0.344 32.159 31.823 -0.013 0.000 1.090 145 V HN 0.017 nan 8.190 nan 0.000 0.486 146 D N 3.242 123.641 120.400 -0.003 0.000 2.648 146 D HA -0.007 4.633 4.640 0.000 0.000 0.229 146 D C 0.387 176.685 176.300 -0.002 0.000 1.119 146 D CA 0.506 54.506 54.000 -0.001 0.000 0.850 146 D CB 1.152 41.951 40.800 -0.003 0.000 1.169 146 D HN 0.250 nan 8.370 nan 0.000 0.489 147 V N 2.175 122.090 119.914 0.001 0.000 3.237 147 V HA 0.008 4.128 4.120 0.000 0.000 0.305 147 V C 0.918 177.035 176.094 0.037 0.000 1.096 147 V CA -0.218 62.090 62.300 0.013 0.000 1.130 147 V CB 1.431 33.258 31.823 0.006 0.000 1.048 147 V HN 0.794 nan 8.190 nan 0.000 0.484 148 S N 3.906 119.632 115.700 0.043 0.000 2.573 148 S HA 0.136 4.606 4.470 0.000 0.000 0.277 148 S C 1.110 175.769 174.600 0.098 0.000 1.346 148 S CA -0.034 58.198 58.200 0.053 0.000 1.034 148 S CB 0.226 63.452 63.200 0.043 0.000 0.879 148 S HN 0.494 nan 8.310 nan 0.000 0.528 149 I N 1.980 122.603 120.570 0.088 0.000 2.118 149 I HA -0.228 3.942 4.170 0.000 0.000 0.241 149 I C 2.687 178.900 176.117 0.161 0.000 1.070 149 I CA 1.724 63.103 61.300 0.132 0.000 1.327 149 I CB -0.478 37.573 38.000 0.086 0.000 1.034 149 I HN 0.778 nan 8.210 nan 0.000 0.405 150 K N 0.392 120.853 120.400 0.102 0.000 2.074 150 K HA -0.208 4.112 4.320 0.000 0.000 0.209 150 K C 2.283 178.935 176.600 0.087 0.000 1.048 150 K CA 1.523 57.859 56.287 0.082 0.000 0.926 150 K CB -0.201 32.332 32.500 0.055 0.000 0.713 150 K HN 0.289 nan 8.250 nan 0.000 0.444 151 R N -0.598 119.959 120.500 0.095 0.000 2.115 151 R HA -0.136 4.204 4.340 0.000 0.000 0.226 151 R C 2.249 178.626 176.300 0.129 0.000 1.100 151 R CA 1.220 57.376 56.100 0.094 0.000 0.980 151 R CB -0.244 30.099 30.300 0.071 0.000 0.875 151 R HN 0.290 nan 8.270 nan 0.000 0.445 152 Y N 1.827 122.159 120.300 0.053 0.000 2.163 152 Y HA -0.167 4.383 4.550 0.000 0.000 0.288 152 Y C 1.717 177.690 175.900 0.122 0.000 1.136 152 Y CA 1.518 59.659 58.100 0.069 0.000 1.147 152 Y CB -0.172 38.305 38.460 0.028 0.000 0.987 152 Y HN -0.011 nan 8.280 nan 0.000 0.509 153 N N 0.650 119.336 118.700 -0.025 0.000 2.142 153 N HA -0.222 4.519 4.740 0.000 0.000 0.186 153 N C 1.756 177.201 175.510 -0.108 0.000 1.023 153 N CA 1.392 54.380 53.050 -0.103 0.000 0.852 153 N CB -0.907 37.608 38.487 0.046 0.000 0.998 153 N HN 0.572 nan 8.380 nan 0.000 0.424 154 N N 0.418 119.100 118.700 -0.030 0.000 2.166 154 N HA -0.169 4.571 4.740 0.000 0.000 0.186 154 N C 1.730 177.215 175.510 -0.042 0.000 1.019 154 N CA 0.679 53.715 53.050 -0.025 0.000 0.856 154 N CB -0.223 38.274 38.487 0.015 0.000 0.993 154 N HN 0.159 nan 8.380 nan 0.000 0.426 155 F N 1.861 121.716 119.950 -0.158 0.000 2.102 155 F HA -0.121 4.406 4.527 0.000 0.000 0.298 155 F C 2.242 177.919 175.800 -0.204 0.000 1.105 155 F CA 1.085 58.990 58.000 -0.159 0.000 1.239 155 F CB -0.430 38.480 39.000 -0.149 0.000 0.991 155 F HN -0.171 nan 8.300 nan 0.000 0.474 156 V N 0.489 120.250 119.914 -0.254 0.000 2.490 156 V HA -0.280 3.841 4.120 0.000 0.000 0.250 156 V C 1.918 177.828 176.094 -0.307 0.000 1.061 156 V CA 2.096 64.199 62.300 -0.328 0.000 1.064 156 V CB -0.749 30.853 31.823 -0.368 0.000 0.670 156 V HN 0.308 nan 8.190 nan 0.000 0.461 157 D N 0.014 120.267 120.400 -0.244 0.000 2.117 157 D HA -0.080 4.561 4.640 0.000 0.000 0.198 157 D C 2.034 178.200 176.300 -0.224 0.000 0.982 157 D CA 1.240 55.120 54.000 -0.201 0.000 0.828 157 D CB -0.106 40.618 40.800 -0.127 0.000 0.967 157 D HN 0.396 nan 8.370 nan 0.000 0.464 158 I N 0.715 121.129 120.570 -0.260 0.000 2.353 158 I HA -0.175 3.995 4.170 0.000 0.000 0.248 158 I C 2.370 178.316 176.117 -0.285 0.000 1.119 158 I CA 0.755 61.907 61.300 -0.246 0.000 1.417 158 I CB -0.106 37.738 38.000 -0.260 0.000 1.078 158 I HN -0.082 nan 8.210 nan 0.000 0.421 159 A N 0.928 123.483 122.820 -0.442 0.000 1.898 159 A HA -0.181 4.139 4.320 0.000 0.000 0.216 159 A C 2.374 179.822 177.584 -0.228 0.000 1.181 159 A CA 1.314 53.142 52.037 -0.347 0.000 0.620 159 A CB -0.505 18.214 19.000 -0.468 0.000 0.819 159 A HN 0.280 nan 8.150 nan 0.000 0.442 160 R N -0.461 119.848 120.500 -0.319 0.000 2.083 160 R HA -0.081 4.259 4.340 0.000 0.000 0.237 160 R C 2.047 178.199 176.300 -0.247 0.000 1.137 160 R CA 1.659 57.479 56.100 -0.466 0.000 0.951 160 R CB -0.517 29.316 30.300 -0.779 0.000 0.851 160 R HN 0.493 nan 8.270 nan 0.000 0.434 161 L N 0.412 121.539 121.223 -0.160 0.000 2.109 161 L HA -0.131 4.209 4.340 0.000 0.000 0.207 161 L C 2.672 179.549 176.870 0.012 0.000 1.086 161 L CA 1.457 56.274 54.840 -0.038 0.000 0.760 161 L CB -0.574 41.461 42.059 -0.040 0.000 0.910 161 L HN 0.338 nan 8.230 nan 0.000 0.437 162 S N -0.074 115.632 115.700 0.010 0.000 2.371 162 S HA -0.179 4.291 4.470 0.000 0.000 0.224 162 S C 1.959 176.636 174.600 0.127 0.000 1.029 162 S CA 0.745 59.016 58.200 0.118 0.000 0.978 162 S CB -0.596 62.707 63.200 0.171 0.000 0.833 162 S HN 0.373 nan 8.310 nan 0.000 0.466 163 I N 1.398 121.897 120.570 -0.118 0.000 2.546 163 I HA -0.156 4.015 4.170 0.000 0.000 0.255 163 I C 2.879 178.942 176.117 -0.090 0.000 1.163 163 I CA 1.202 62.157 61.300 -0.576 0.000 1.457 163 I CB -0.224 37.201 38.000 -0.959 0.000 1.092 163 I HN 0.489 nan 8.210 nan 0.000 0.434 164 Q N 0.923 120.745 119.800 0.037 0.000 2.046 164 Q HA -0.258 4.082 4.340 0.000 0.000 0.200 164 Q C 2.131 178.236 176.000 0.175 0.000 0.975 164 Q CA 1.526 57.407 55.803 0.130 0.000 0.836 164 Q CB 0.017 28.867 28.738 0.187 0.000 0.896 164 Q HN 0.394 nan 8.270 nan 0.000 0.428 165 K N -0.381 120.107 120.400 0.146 0.000 2.103 165 K HA -0.215 4.106 4.320 0.000 0.000 0.207 165 K C 2.279 178.995 176.600 0.192 0.000 1.048 165 K CA 1.464 57.838 56.287 0.146 0.000 0.930 165 K CB -0.308 32.260 32.500 0.114 0.000 0.716 165 K HN 0.407 nan 8.250 nan 0.000 0.444 166 H N -0.273 118.884 119.070 0.146 0.000 2.299 166 H HA -0.147 4.409 4.556 0.000 0.000 0.302 166 H C 2.022 177.460 175.328 0.184 0.000 1.078 166 H CA 1.791 57.955 56.048 0.194 0.000 1.323 166 H CB -0.182 29.735 29.762 0.259 0.000 1.381 166 H HN 0.170 nan 8.280 nan 0.000 0.498 167 F N 1.920 121.924 119.950 0.089 0.000 2.161 167 F HA -0.161 4.366 4.527 0.000 0.000 0.300 167 F C 2.422 178.148 175.800 -0.123 0.000 1.089 167 F CA 1.706 59.684 58.000 -0.037 0.000 1.282 167 F CB -0.099 38.918 39.000 0.028 0.000 1.010 167 F HN 0.224 nan 8.300 nan 0.000 0.485 168 E N -1.521 118.741 120.200 0.105 0.000 2.208 168 E HA -0.252 4.098 4.350 0.000 0.000 0.193 168 E C 1.641 178.192 176.600 -0.082 0.000 0.988 168 E CA 1.067 57.476 56.400 0.015 0.000 0.828 168 E CB -0.243 29.526 29.700 0.115 0.000 0.763 168 E HN 0.519 nan 8.360 nan 0.000 0.478 169 H N 0.063 119.031 119.070 -0.171 0.000 2.529 169 H HA 0.117 4.673 4.556 0.000 0.000 0.277 169 H C 0.427 175.578 175.328 -0.294 0.000 0.999 169 H CA 0.141 56.076 56.048 -0.188 0.000 1.256 169 H CB 0.090 29.768 29.762 -0.140 0.000 1.402 169 H HN -0.068 nan 8.280 nan 0.000 0.566 170 L N 0.906 121.842 121.223 -0.478 0.000 2.479 170 L HA 0.038 4.378 4.340 0.000 0.000 0.270 170 L C 0.970 177.532 176.870 -0.514 0.000 1.236 170 L CA 0.015 54.504 54.840 -0.585 0.000 0.823 170 L CB 0.381 41.971 42.059 -0.783 0.000 1.098 170 L HN 0.291 nan 8.230 nan 0.000 0.500 171 S N 0.307 115.751 115.700 -0.426 0.000 2.603 171 S HA 0.108 4.578 4.470 0.000 0.000 0.268 171 S C 0.885 175.292 174.600 -0.322 0.000 1.317 171 S CA -0.738 57.276 58.200 -0.311 0.000 1.012 171 S CB 0.862 63.930 63.200 -0.220 0.000 0.926 171 S HN 0.601 nan 8.310 nan 0.000 0.539 172 N N 2.511 121.094 118.700 -0.196 0.000 2.069 172 N HA -0.219 4.521 4.740 0.000 0.000 0.196 172 N C 1.461 176.907 175.510 -0.107 0.000 1.024 172 N CA 2.109 55.098 53.050 -0.102 0.000 0.869 172 N CB -0.789 37.752 38.487 0.089 0.000 1.035 172 N HN 0.912 nan 8.380 nan 0.000 0.434 173 D N 0.197 120.538 120.400 -0.099 0.000 2.144 173 D HA -0.175 4.465 4.640 0.000 0.000 0.200 173 D C 1.505 177.735 176.300 -0.117 0.000 0.978 173 D CA 0.920 54.879 54.000 -0.068 0.000 0.833 173 D CB -0.449 40.321 40.800 -0.049 0.000 0.961 173 D HN 0.364 nan 8.370 nan 0.000 0.470 174 Q N 0.758 120.426 119.800 -0.219 0.000 2.084 174 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 174 Q C 2.266 177.989 176.000 -0.462 0.000 0.978 174 Q CA 1.083 56.684 55.803 -0.337 0.000 0.844 174 Q CB 0.038 28.462 28.738 -0.523 0.000 0.898 174 Q HN 0.324 nan 8.270 nan 0.000 0.426 175 K N 0.554 120.611 120.400 -0.572 0.000 2.074 175 K HA -0.189 4.132 4.320 0.000 0.000 0.209 175 K C 1.610 178.034 176.600 -0.293 0.000 1.048 175 K CA 1.596 57.476 56.287 -0.678 0.000 0.926 175 K CB -0.052 31.962 32.500 -0.810 0.000 0.713 175 K HN 0.201 nan 8.250 nan 0.000 0.444 176 D N 0.173 120.496 120.400 -0.128 0.000 2.144 176 D HA -0.122 4.518 4.640 0.000 0.000 0.199 176 D C 1.984 178.240 176.300 -0.074 0.000 0.984 176 D CA 1.697 55.669 54.000 -0.048 0.000 0.834 176 D CB -0.208 40.645 40.800 0.089 0.000 0.955 176 D HN 0.245 nan 8.370 nan 0.000 0.465 177 S N -1.044 114.643 115.700 -0.021 0.000 2.501 177 S HA -0.006 4.464 4.470 0.000 0.000 0.220 177 S C 1.572 176.186 174.600 0.024 0.000 0.997 177 S CA 0.147 58.355 58.200 0.013 0.000 0.919 177 S CB -0.400 62.819 63.200 0.031 0.000 0.778 177 S HN 0.416 nan 8.310 nan 0.000 0.523 178 H N 1.291 120.257 119.070 -0.174 0.000 2.497 178 H HA 0.209 4.765 4.556 0.000 0.000 0.282 178 H C 0.541 175.871 175.328 0.003 0.000 1.003 178 H CA 0.412 56.353 56.048 -0.179 0.000 1.307 178 H CB 0.182 29.675 29.762 -0.448 0.000 1.437 178 H HN 0.321 nan 8.280 nan 0.000 0.544 179 V N 1.757 121.716 119.914 0.074 0.000 2.788 179 V HA -0.095 4.025 4.120 0.000 0.000 0.307 179 V C 0.794 176.869 176.094 -0.031 0.000 1.069 179 V CA -0.344 61.905 62.300 -0.085 0.000 1.173 179 V CB 0.449 32.056 31.823 -0.359 0.000 0.925 179 V HN 0.558 nan 8.190 nan 0.000 0.492 180 N N -0.019 118.681 118.700 0.001 0.000 2.857 180 N HA -0.211 4.529 4.740 0.000 0.000 0.242 180 N C 0.455 175.989 175.510 0.040 0.000 0.983 180 N CA 1.556 54.620 53.050 0.023 0.000 0.934 180 N CB -1.285 37.208 38.487 0.010 0.000 1.115 180 N HN 0.954 nan 8.380 nan 0.000 0.593 187 K N 0.740 121.157 120.400 0.028 0.000 2.074 187 K HA -0.126 4.194 4.320 0.000 0.000 0.209 187 K C 1.654 178.244 176.600 -0.016 0.000 1.048 187 K CA 1.806 58.105 56.287 0.019 0.000 0.926 187 K CB -0.146 32.386 32.500 0.054 0.000 0.713 187 K HN 0.029 nan 8.250 nan 0.000 0.444 188 F N 0.952 120.798 119.950 -0.174 0.000 2.102 188 F HA -0.218 4.309 4.527 0.000 0.000 0.298 188 F C 2.073 177.812 175.800 -0.102 0.000 1.105 188 F CA 1.110 58.983 58.000 -0.212 0.000 1.239 188 F CB -0.062 38.691 39.000 -0.411 0.000 0.991 188 F HN -0.256 nan 8.300 nan 0.000 0.474 189 V N -0.030 119.958 119.914 0.124 0.000 2.427 189 V HA -0.294 3.826 4.120 0.000 0.000 0.248 189 V C 2.146 178.301 176.094 0.101 0.000 1.051 189 V CA 1.980 64.374 62.300 0.157 0.000 1.048 189 V CB -0.665 31.259 31.823 0.169 0.000 0.666 189 V HN 0.389 nan 8.190 nan 0.000 0.456 190 Q N -0.111 119.705 119.800 0.027 0.000 2.119 190 Q HA -0.088 4.252 4.340 0.000 0.000 0.201 190 Q C 2.395 178.372 176.000 -0.038 0.000 0.972 190 Q CA 1.462 57.264 55.803 -0.002 0.000 0.847 190 Q CB -0.453 28.280 28.738 -0.008 0.000 0.903 190 Q HN 0.717 nan 8.270 nan 0.000 0.433 191 G N 1.235 109.970 108.800 -0.108 0.000 2.433 191 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 191 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 191 G C 1.412 176.220 174.900 -0.154 0.000 1.186 191 G CA 0.508 45.501 45.100 -0.177 0.000 0.779 191 G HN 0.175 nan 8.290 nan 0.000 0.543 192 L N -0.059 121.067 121.223 -0.161 0.000 2.046 192 L HA -0.156 4.184 4.340 0.000 0.000 0.208 192 L C 3.230 180.195 176.870 0.157 0.000 1.077 192 L CA 1.291 56.113 54.840 -0.031 0.000 0.747 192 L CB -0.399 41.653 42.059 -0.011 0.000 0.896 192 L HN 0.317 nan 8.230 nan 0.000 0.432 193 Q N -0.329 119.574 119.800 0.172 0.000 2.061 193 Q HA -0.272 4.068 4.340 0.000 0.000 0.204 193 Q C 2.115 178.123 176.000 0.014 0.000 0.984 193 Q CA 1.907 57.745 55.803 0.059 0.000 0.846 193 Q CB -0.132 28.578 28.738 -0.047 0.000 0.902 193 Q HN 0.553 nan 8.270 nan 0.000 0.421 194 E N 0.479 120.675 120.200 -0.005 0.000 2.031 194 E HA -0.156 4.194 4.350 0.000 0.000 0.193 194 E C 1.823 178.417 176.600 -0.010 0.000 0.994 194 E CA 0.943 57.333 56.400 -0.016 0.000 0.800 194 E CB -0.099 29.583 29.700 -0.029 0.000 0.752 194 E HN 0.360 nan 8.360 nan 0.000 0.447 195 N N 0.384 119.074 118.700 -0.016 0.000 2.166 195 N HA -0.125 4.615 4.740 0.000 0.000 0.186 195 N C 1.543 177.058 175.510 0.009 0.000 1.019 195 N CA 0.689 53.729 53.050 -0.017 0.000 0.856 195 N CB 0.039 38.497 38.487 -0.048 0.000 0.993 195 N HN 0.069 nan 8.380 nan 0.000 0.426 196 R N 0.705 121.232 120.500 0.045 0.000 2.317 196 R HA 0.088 4.429 4.340 0.000 0.000 0.208 196 R C -0.047 176.282 176.300 0.048 0.000 0.914 196 R CA -0.101 56.041 56.100 0.070 0.000 1.060 196 R CB 0.010 30.408 30.300 0.164 0.000 1.015 196 R HN 0.179 nan 8.270 nan 0.000 0.498 197 N N 0.845 119.559 118.700 0.022 0.000 2.727 197 N HA -0.198 4.543 4.740 0.000 0.000 0.249 197 N C -1.030 174.474 175.510 -0.009 0.000 1.048 197 N CA 0.550 53.601 53.050 0.002 0.000 0.714 197 N CB -0.655 37.833 38.487 0.003 0.000 0.959 197 N HN 0.343 nan 8.380 nan 0.000 0.544 198 I N -0.714 119.839 120.570 -0.027 0.000 2.689 198 I HA 0.501 4.671 4.170 0.000 0.000 0.299 198 I C -0.721 175.312 176.117 -0.139 0.000 1.059 198 I CA -0.793 60.458 61.300 -0.082 0.000 1.055 198 I CB 1.804 39.739 38.000 -0.110 0.000 1.243 198 I HN 0.065 nan 8.210 nan 0.000 0.425 199 S N 7.596 123.215 115.700 -0.135 0.000 2.746 199 S HA 0.522 4.992 4.470 0.000 0.000 0.273 199 S C -0.756 173.766 174.600 -0.130 0.000 1.172 199 S CA -0.722 57.404 58.200 -0.123 0.000 1.116 199 S CB 0.362 63.521 63.200 -0.069 0.000 1.057 199 S HN 0.536 nan 8.310 nan 0.000 0.483 200 L N 3.529 124.644 121.223 -0.180 0.000 2.472 200 L HA 0.412 4.753 4.340 0.000 0.000 0.260 200 L C 1.174 178.007 176.870 -0.062 0.000 1.209 200 L CA -0.602 54.160 54.840 -0.130 0.000 0.817 200 L CB 0.630 42.591 42.059 -0.163 0.000 1.106 200 L HN 0.783 nan 8.230 nan 0.000 0.479 201 S N -0.223 115.461 115.700 -0.027 0.000 2.632 201 S HA 0.140 4.610 4.470 0.000 0.000 0.267 201 S C 0.812 175.421 174.600 0.015 0.000 1.276 201 S CA -0.676 57.526 58.200 0.004 0.000 0.998 201 S CB 1.368 64.589 63.200 0.034 0.000 0.953 201 S HN 0.669 nan 8.310 nan 0.000 0.547 202 K N 0.227 120.646 120.400 0.031 0.000 2.059 202 K HA -0.275 4.046 4.320 0.000 0.000 0.212 202 K C 1.906 178.545 176.600 0.065 0.000 1.050 202 K CA 2.027 58.338 56.287 0.040 0.000 0.927 202 K CB -0.631 31.896 32.500 0.046 0.000 0.714 202 K HN 0.752 nan 8.250 nan 0.000 0.447 203 Y N 1.454 121.730 120.300 -0.039 0.000 2.165 203 Y HA -0.245 4.305 4.550 0.000 0.000 0.286 203 Y C 2.018 177.882 175.900 -0.059 0.000 1.155 203 Y CA 2.068 60.138 58.100 -0.051 0.000 1.164 203 Y CB -0.207 38.211 38.460 -0.071 0.000 0.978 203 Y HN 0.257 nan 8.280 nan 0.000 0.513 204 Q N -0.380 119.318 119.800 -0.170 0.000 2.123 204 Q HA -0.180 4.160 4.340 0.000 0.000 0.199 204 Q C 2.276 178.258 176.000 -0.029 0.000 0.966 204 Q CA 1.436 57.097 55.803 -0.236 0.000 0.845 204 Q CB -0.154 28.509 28.738 -0.125 0.000 0.907 204 Q HN 0.620 nan 8.270 nan 0.000 0.439 205 E N 0.685 120.874 120.200 -0.018 0.000 2.077 205 E HA -0.219 4.131 4.350 0.000 0.000 0.193 205 E C 1.472 178.079 176.600 0.012 0.000 0.989 205 E CA 1.204 57.616 56.400 0.020 0.000 0.800 205 E CB 0.166 29.868 29.700 0.003 0.000 0.746 205 E HN 0.281 nan 8.360 nan 0.000 0.452 206 N N 0.769 119.446 118.700 -0.038 0.000 2.142 206 N HA -0.156 4.584 4.740 0.000 0.000 0.186 206 N C 1.583 177.055 175.510 -0.064 0.000 1.023 206 N CA 1.057 54.084 53.050 -0.039 0.000 0.852 206 N CB -0.266 38.199 38.487 -0.036 0.000 0.998 206 N HN 0.145 nan 8.380 nan 0.000 0.424 207 K N 0.627 120.928 120.400 -0.164 0.000 2.097 207 K HA 0.001 4.322 4.320 0.000 0.000 0.206 207 K C 1.844 178.474 176.600 0.051 0.000 1.049 207 K CA 1.181 57.389 56.287 -0.132 0.000 0.933 207 K CB -0.057 32.238 32.500 -0.342 0.000 0.717 207 K HN 0.132 nan 8.250 nan 0.000 0.442 208 A N 0.761 123.660 122.820 0.132 0.000 1.898 208 A HA -0.009 4.311 4.320 0.000 0.000 0.216 208 A C 1.200 178.836 177.584 0.087 0.000 1.181 208 A CA 0.812 52.943 52.037 0.157 0.000 0.620 208 A CB -0.461 18.683 19.000 0.239 0.000 0.819 208 A HN 0.118 nan 8.150 nan 0.000 0.442 212 L N 1.596 122.854 121.223 0.058 0.000 2.109 212 L HA 0.019 4.359 4.340 0.000 0.000 0.207 212 L C 2.743 179.643 176.870 0.049 0.000 1.086 212 L CA 0.939 55.797 54.840 0.030 0.000 0.760 212 L CB -0.429 41.602 42.059 -0.046 0.000 0.910 212 L HN 0.025 nan 8.230 nan 0.000 0.437 213 K N 0.249 120.685 120.400 0.059 0.000 2.020 213 K HA -0.287 4.034 4.320 0.000 0.000 0.212 213 K C 2.288 178.946 176.600 0.096 0.000 1.050 213 K CA 2.005 58.328 56.287 0.060 0.000 0.929 213 K CB -0.385 32.161 32.500 0.077 0.000 0.714 213 K HN 0.197 nan 8.250 nan 0.000 0.443 214 Y N 0.201 120.508 120.300 0.010 0.000 2.145 214 Y HA -0.328 4.222 4.550 0.000 0.000 0.286 214 Y C 2.545 178.455 175.900 0.018 0.000 1.145 214 Y CA 2.107 60.218 58.100 0.017 0.000 1.148 214 Y CB -0.237 38.241 38.460 0.031 0.000 0.981 214 Y HN 0.353 nan 8.280 nan 0.000 0.507 215 H N 0.143 119.155 119.070 -0.096 0.000 2.319 215 H HA -0.200 4.356 4.556 0.000 0.000 0.299 215 H C 2.007 177.191 175.328 -0.239 0.000 1.092 215 H CA 2.454 58.388 56.048 -0.191 0.000 1.302 215 H CB -0.477 29.216 29.762 -0.115 0.000 1.373 215 H HN 0.384 nan 8.280 nan 0.000 0.497 216 L N -0.140 120.938 121.223 -0.242 0.000 2.141 216 L HA -0.180 4.160 4.340 0.000 0.000 0.209 216 L C 2.555 179.188 176.870 -0.395 0.000 1.094 216 L CA 1.193 55.753 54.840 -0.467 0.000 0.763 216 L CB -0.365 41.407 42.059 -0.479 0.000 0.908 216 L HN 0.428 nan 8.230 nan 0.000 0.437 217 Q N -0.028 119.632 119.800 -0.233 0.000 2.050 217 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 217 Q C 2.215 178.144 176.000 -0.118 0.000 0.980 217 Q CA 1.550 57.290 55.803 -0.106 0.000 0.840 217 Q CB 0.012 28.714 28.738 -0.061 0.000 0.898 217 Q HN 0.433 nan 8.270 nan 0.000 0.424 218 K N -0.181 120.050 120.400 -0.282 0.000 2.057 218 K HA -0.108 4.212 4.320 0.000 0.000 0.206 218 K C 2.092 178.565 176.600 -0.211 0.000 1.050 218 K CA 1.189 57.315 56.287 -0.268 0.000 0.935 218 K CB -0.057 32.218 32.500 -0.376 0.000 0.715 218 K HN 0.020 nan 8.250 nan 0.000 0.439 219 V N 0.680 120.407 119.914 -0.311 0.000 2.261 219 V HA -0.285 3.836 4.120 0.000 0.000 0.246 219 V C 2.051 178.176 176.094 0.051 0.000 1.047 219 V CA 1.771 63.949 62.300 -0.203 0.000 1.015 219 V CB -0.585 31.027 31.823 -0.351 0.000 0.642 219 V HN 0.257 nan 8.190 nan 0.000 0.446 220 Y N 1.328 121.568 120.300 -0.100 0.000 2.151 220 Y HA -0.310 4.240 4.550 0.000 0.000 0.284 220 Y C 2.399 178.388 175.900 0.148 0.000 1.166 220 Y CA 1.348 59.537 58.100 0.148 0.000 1.163 220 Y CB -0.854 37.663 38.460 0.094 0.000 0.974 220 Y HN 0.172 nan 8.280 nan 0.000 0.511 221 A N 0.423 123.263 122.820 0.034 0.000 1.892 221 A HA -0.323 3.997 4.320 0.000 0.000 0.218 221 A C 2.355 179.899 177.584 -0.067 0.000 1.188 221 A CA 2.095 54.094 52.037 -0.064 0.000 0.631 221 A CB -1.215 17.755 19.000 -0.050 0.000 0.822 221 A HN 0.698 nan 8.150 nan 0.000 0.447 222 N N -1.673 117.015 118.700 -0.021 0.000 2.244 222 N HA -0.218 4.522 4.740 0.000 0.000 0.183 222 N C 1.766 177.285 175.510 0.015 0.000 1.016 222 N CA 1.794 54.837 53.050 -0.011 0.000 0.866 222 N CB -0.300 38.185 38.487 -0.003 0.000 0.980 222 N HN 0.627 nan 8.380 nan 0.000 0.430 223 Y N 1.619 121.881 120.300 -0.062 0.000 2.163 223 Y HA -0.025 4.525 4.550 0.000 0.000 0.288 223 Y C 2.284 178.099 175.900 -0.141 0.000 1.136 223 Y CA 1.174 59.237 58.100 -0.062 0.000 1.147 223 Y CB -0.477 37.999 38.460 0.026 0.000 0.987 223 Y HN -0.026 nan 8.280 nan 0.000 0.509 224 L N -0.587 120.399 121.223 -0.395 0.000 2.042 224 L HA -0.247 4.093 4.340 0.000 0.000 0.210 224 L C 2.595 179.264 176.870 -0.334 0.000 1.076 224 L CA 1.573 56.124 54.840 -0.481 0.000 0.749 224 L CB -0.804 41.018 42.059 -0.396 0.000 0.893 224 L HN 0.183 nan 8.230 nan 0.000 0.432 225 S N -0.314 115.253 115.700 -0.222 0.000 2.356 225 S HA -0.242 4.228 4.470 0.000 0.000 0.223 225 S C 1.933 176.436 174.600 -0.162 0.000 1.032 225 S CA 1.725 59.831 58.200 -0.157 0.000 1.005 225 S CB -0.272 62.866 63.200 -0.104 0.000 0.867 225 S HN 0.586 nan 8.310 nan 0.000 0.449 226 Q N 1.058 120.756 119.800 -0.169 0.000 2.119 226 Q HA -0.071 4.269 4.340 0.000 0.000 0.201 226 Q C 1.983 177.864 176.000 -0.199 0.000 0.972 226 Q CA 1.300 57.016 55.803 -0.145 0.000 0.847 226 Q CB -0.443 28.242 28.738 -0.087 0.000 0.903 226 Q HN 0.470 nan 8.270 nan 0.000 0.433 227 E N 1.282 121.273 120.200 -0.349 0.000 2.160 227 E HA -0.168 4.182 4.350 0.000 0.000 0.195 227 E C 0.396 176.862 176.600 -0.223 0.000 0.991 227 E CA 1.042 57.223 56.400 -0.364 0.000 0.810 227 E CB 0.255 29.556 29.700 -0.664 0.000 0.742 227 E HN 0.579 nan 8.360 nan 0.000 0.466 228 E N -0.904 119.176 120.200 -0.200 0.000 3.400 228 E HA 0.414 4.765 4.350 0.000 0.000 0.416 228 E C 0.528 177.067 176.600 -0.102 0.000 0.439 228 E CA 0.280 56.599 56.400 -0.135 0.000 2.569 228 E CB 0.224 29.848 29.700 -0.127 0.000 2.190 228 E HN 0.252 nan 8.360 nan 0.000 0.497 229 N N 0.000 118.651 118.700 -0.082 0.000 1.763 229 N HA 0.000 4.740 4.740 0.000 0.000 0.220 229 N CA 0.000 nan 53.050 nan 0.000 0.885 229 N CB 0.000 nan 38.487 nan 0.000 1.341 229 N HN 0.000 nan 8.380 nan 0.000 0.667