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_B 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 0.000 175.490 175.510 -0.033 0.000 1.280 130 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 130 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 131 K N 1.717 122.100 120.400 -0.028 0.000 2.258 131 K HA 0.379 4.699 4.320 -0.001 0.000 0.284 131 K C -0.394 176.169 176.600 -0.061 0.000 1.051 131 K CA -0.281 55.990 56.287 -0.026 0.000 0.923 131 K CB 0.492 32.989 32.500 -0.006 0.000 1.046 131 K HN 0.111 nan 8.250 nan 0.000 0.474 132 I N 3.149 123.658 120.570 -0.102 0.000 2.365 132 I HA 0.072 4.242 4.170 -0.001 0.000 0.291 132 I C 0.497 176.554 176.117 -0.100 0.000 1.004 132 I CA -0.510 60.685 61.300 -0.174 0.000 1.311 132 I CB 0.864 38.615 38.000 -0.416 0.000 1.401 132 I HN 0.473 nan 8.210 nan 0.000 0.491 133 N N 5.499 124.152 118.700 -0.078 0.000 2.414 133 N HA 0.239 4.979 4.740 -0.001 0.000 0.256 133 N C 0.097 175.594 175.510 -0.021 0.000 1.029 133 N CA -0.345 52.688 53.050 -0.029 0.000 0.948 133 N CB 0.736 39.213 38.487 -0.017 0.000 1.102 133 N HN 0.454 nan 8.380 nan 0.000 0.496 134 L N 3.105 124.342 121.223 0.024 0.000 2.607 134 L HA 0.201 4.540 4.340 -0.001 0.000 0.228 134 L C 1.653 178.562 176.870 0.065 0.000 1.123 134 L CA 0.422 55.301 54.840 0.065 0.000 0.890 134 L CB -1.354 40.792 42.059 0.145 0.000 1.103 134 L HN 0.740 nan 8.230 nan 0.000 0.468 135 N N 0.498 119.225 118.700 0.044 0.000 2.336 135 N HA -0.053 4.687 4.740 -0.001 0.000 0.177 135 N C 0.394 175.920 175.510 0.027 0.000 1.018 135 N CA 0.114 53.187 53.050 0.039 0.000 0.878 135 N CB 0.564 39.071 38.487 0.033 0.000 0.997 135 N HN 0.267 nan 8.380 nan 0.000 0.433 136 K N 2.487 122.897 120.400 0.017 0.000 2.524 136 K HA 0.032 4.352 4.320 -0.001 0.000 0.279 136 K C -2.125 174.485 176.600 0.016 0.000 0.993 136 K CA -0.829 55.465 56.287 0.011 0.000 1.030 136 K CB 0.343 32.844 32.500 0.001 0.000 0.891 136 K HN 0.253 nan 8.250 nan 0.000 0.488 137 P HA 0.029 nan 4.420 nan 0.000 0.273 137 P C -0.222 177.086 177.300 0.014 0.000 1.250 137 P CA -0.111 62.998 63.100 0.016 0.000 0.793 137 P CB 0.494 32.202 31.700 0.013 0.000 1.011 138 I N 1.024 121.604 120.570 0.016 0.000 2.452 138 I HA 0.141 4.311 4.170 -0.001 0.000 0.287 138 I C 0.763 176.887 176.117 0.011 0.000 1.079 138 I CA -0.076 61.233 61.300 0.015 0.000 1.387 138 I CB -0.036 37.975 38.000 0.019 0.000 1.404 138 I HN 0.078 nan 8.210 nan 0.000 0.522 139 I N 5.826 126.401 120.570 0.008 0.000 2.498 139 I HA 0.236 4.406 4.170 -0.001 0.000 0.301 139 I C 0.508 176.628 176.117 0.005 0.000 0.984 139 I CA -0.755 60.548 61.300 0.005 0.000 1.204 139 I CB 1.385 39.386 38.000 0.001 0.000 1.362 139 I HN 0.578 nan 8.210 nan 0.000 0.471 140 E N 4.567 124.770 120.200 0.005 0.000 2.376 140 E HA -0.038 4.312 4.350 -0.001 0.000 0.266 140 E C -0.310 176.292 176.600 0.003 0.000 1.009 140 E CA -0.339 56.065 56.400 0.006 0.000 0.902 140 E CB 0.607 30.310 29.700 0.006 0.000 0.972 140 E HN 0.393 nan 8.360 nan 0.000 0.439 141 N N 4.105 122.808 118.700 0.004 0.000 2.420 141 N HA 0.001 4.740 4.740 -0.001 0.000 0.262 141 N C -0.316 175.196 175.510 0.002 0.000 1.144 141 N CA 0.142 53.192 53.050 0.001 0.000 0.952 141 N CB 0.908 39.395 38.487 0.000 0.000 1.081 141 N HN 0.336 nan 8.380 nan 0.000 0.480 142 K N 1.559 121.959 120.400 -0.002 0.000 2.358 142 K HA 0.177 4.497 4.320 -0.001 0.000 0.200 142 K C -0.327 176.271 176.600 -0.003 0.000 1.030 142 K CA -0.255 56.031 56.287 -0.001 0.000 1.097 142 K CB -0.034 32.464 32.500 -0.003 0.000 0.862 142 K HN 0.461 nan 8.250 nan 0.000 0.534 143 N N 0.665 119.362 118.700 -0.005 0.000 2.472 143 N HA 0.081 4.820 4.740 -0.001 0.000 0.277 143 N C -0.732 174.778 175.510 -0.000 0.000 1.081 143 N CA 0.091 53.136 53.050 -0.007 0.000 0.973 143 N CB 0.671 39.149 38.487 -0.015 0.000 1.105 143 N HN -0.021 nan 8.380 nan 0.000 0.470 144 N N 1.447 120.145 118.700 -0.003 0.000 2.351 144 N HA 0.188 4.927 4.740 -0.001 0.000 0.254 144 N C -1.456 174.048 175.510 -0.010 0.000 1.241 144 N CA -0.248 52.801 53.050 -0.002 0.000 0.883 144 N CB 1.013 39.494 38.487 -0.009 0.000 1.202 144 N HN 0.150 nan 8.380 nan 0.000 0.512 145 V N 1.169 121.078 119.914 -0.009 0.000 2.293 145 V HA 0.202 4.322 4.120 -0.001 0.000 0.275 145 V C -0.347 175.742 176.094 -0.007 0.000 1.021 145 V CA -0.942 61.351 62.300 -0.012 0.000 0.815 145 V CB 0.743 32.559 31.823 -0.013 0.000 1.025 145 V HN 0.198 nan 8.190 nan 0.000 0.448 146 D N 3.060 123.457 120.400 -0.004 0.000 2.488 146 D HA 0.089 4.729 4.640 -0.001 0.000 0.238 146 D C 0.326 176.629 176.300 0.004 0.000 1.138 146 D CA 0.350 54.354 54.000 0.006 0.000 0.873 146 D CB 1.575 42.378 40.800 0.006 0.000 1.183 146 D HN 0.225 nan 8.370 nan 0.000 0.458 147 V N 2.000 121.920 119.914 0.010 0.000 2.924 147 V HA 0.022 4.142 4.120 -0.001 0.000 0.305 147 V C 0.891 177.010 176.094 0.042 0.000 1.073 147 V CA -0.300 62.012 62.300 0.020 0.000 1.098 147 V CB 1.433 33.264 31.823 0.014 0.000 1.000 147 V HN 0.776 nan 8.190 nan 0.000 0.484 148 S N 4.470 120.197 115.700 0.045 0.000 2.566 148 S HA 0.112 4.582 4.470 -0.001 0.000 0.280 148 S C 1.099 175.757 174.600 0.098 0.000 1.343 148 S CA -0.068 58.165 58.200 0.055 0.000 1.036 148 S CB 0.193 63.420 63.200 0.046 0.000 0.866 148 S HN 0.509 nan 8.310 nan 0.000 0.526 149 I N 2.155 122.777 120.570 0.088 0.000 2.208 149 I HA -0.208 3.962 4.170 -0.001 0.000 0.245 149 I C 2.613 178.827 176.117 0.162 0.000 1.097 149 I CA 1.586 62.965 61.300 0.132 0.000 1.363 149 I CB -0.329 37.721 38.000 0.083 0.000 1.051 149 I HN 0.788 nan 8.210 nan 0.000 0.413 150 K N 0.232 120.694 120.400 0.104 0.000 2.032 150 K HA -0.221 4.098 4.320 -0.001 0.000 0.209 150 K C 2.283 178.941 176.600 0.096 0.000 1.048 150 K CA 1.514 57.853 56.287 0.087 0.000 0.927 150 K CB -0.215 32.320 32.500 0.058 0.000 0.712 150 K HN 0.228 nan 8.250 nan 0.000 0.441 151 R N -0.425 120.135 120.500 0.101 0.000 2.081 151 R HA -0.173 4.166 4.340 -0.001 0.000 0.235 151 R C 2.313 178.696 176.300 0.138 0.000 1.131 151 R CA 1.612 57.772 56.100 0.100 0.000 0.960 151 R CB -0.336 30.009 30.300 0.075 0.000 0.856 151 R HN 0.288 nan 8.270 nan 0.000 0.436 152 Y N 1.426 121.761 120.300 0.059 0.000 2.114 152 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 152 Y C 1.493 177.469 175.900 0.127 0.000 1.143 152 Y CA 2.044 60.190 58.100 0.078 0.000 1.135 152 Y CB -0.373 38.111 38.460 0.039 0.000 0.980 152 Y HN 0.093 nan 8.280 nan 0.000 0.499 153 N N -0.170 118.570 118.700 0.066 0.000 2.244 153 N HA -0.193 4.547 4.740 -0.001 0.000 0.183 153 N C 1.515 176.981 175.510 -0.073 0.000 1.016 153 N CA 0.983 54.012 53.050 -0.035 0.000 0.866 153 N CB -0.290 38.243 38.487 0.077 0.000 0.980 153 N HN 0.403 nan 8.380 nan 0.000 0.430 154 N N 0.736 119.432 118.700 -0.008 0.000 2.171 154 N HA -0.145 4.595 4.740 -0.001 0.000 0.184 154 N C 1.476 176.966 175.510 -0.034 0.000 1.021 154 N CA 0.795 53.839 53.050 -0.011 0.000 0.854 154 N CB -0.211 38.293 38.487 0.027 0.000 0.994 154 N HN 0.173 nan 8.380 nan 0.000 0.426 155 F N 0.541 120.398 119.950 -0.155 0.000 2.134 155 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 155 F C 1.974 177.647 175.800 -0.211 0.000 1.097 155 F CA 1.125 59.029 58.000 -0.160 0.000 1.264 155 F CB -0.447 38.462 39.000 -0.153 0.000 1.001 155 F HN -0.083 nan 8.300 nan 0.000 0.479 156 V N 0.615 120.379 119.914 -0.251 0.000 2.343 156 V HA -0.304 3.816 4.120 -0.001 0.000 0.247 156 V C 2.146 178.058 176.094 -0.303 0.000 1.051 156 V CA 2.176 64.278 62.300 -0.331 0.000 1.036 156 V CB -0.731 30.857 31.823 -0.391 0.000 0.654 156 V HN 0.329 nan 8.190 nan 0.000 0.451 157 D N 0.117 120.377 120.400 -0.233 0.000 2.092 157 D HA -0.158 4.482 4.640 -0.001 0.000 0.193 157 D C 2.085 178.251 176.300 -0.223 0.000 0.994 157 D CA 1.620 55.503 54.000 -0.195 0.000 0.828 157 D CB -0.176 40.551 40.800 -0.122 0.000 0.963 157 D HN 0.405 nan 8.370 nan 0.000 0.450 158 I N 1.231 121.656 120.570 -0.242 0.000 2.179 158 I HA -0.261 3.909 4.170 -0.001 0.000 0.242 158 I C 2.577 178.531 176.117 -0.272 0.000 1.088 158 I CA 1.053 62.212 61.300 -0.236 0.000 1.357 158 I CB -0.277 37.572 38.000 -0.250 0.000 1.051 158 I HN -0.084 nan 8.210 nan 0.000 0.409 159 A N 0.915 123.471 122.820 -0.439 0.000 1.917 159 A HA -0.244 4.076 4.320 -0.001 0.000 0.219 159 A C 2.409 179.866 177.584 -0.212 0.000 1.182 159 A CA 1.697 53.527 52.037 -0.344 0.000 0.633 159 A CB -0.648 18.059 19.000 -0.489 0.000 0.819 159 A HN 0.319 nan 8.150 nan 0.000 0.448 160 R N -1.279 119.039 120.500 -0.303 0.000 2.082 160 R HA -0.150 4.189 4.340 -0.001 0.000 0.234 160 R C 2.033 178.180 176.300 -0.255 0.000 1.136 160 R CA 1.573 57.405 56.100 -0.446 0.000 0.935 160 R CB -0.665 29.166 30.300 -0.782 0.000 0.842 160 R HN 0.406 nan 8.270 nan 0.000 0.430 161 L N 0.669 121.787 121.223 -0.175 0.000 2.042 161 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 161 L C 2.367 179.248 176.870 0.018 0.000 1.076 161 L CA 1.693 56.508 54.840 -0.042 0.000 0.749 161 L CB -0.833 41.198 42.059 -0.047 0.000 0.893 161 L HN 0.110 nan 8.230 nan 0.000 0.432 162 S N -0.588 115.126 115.700 0.024 0.000 2.343 162 S HA -0.178 4.292 4.470 -0.001 0.000 0.219 162 S C 2.053 176.746 174.600 0.155 0.000 1.033 162 S CA 1.511 59.801 58.200 0.150 0.000 1.014 162 S CB -0.457 62.894 63.200 0.252 0.000 0.915 162 S HN 0.416 nan 8.310 nan 0.000 0.435 163 I N 1.447 121.958 120.570 -0.098 0.000 2.454 163 I HA -0.261 3.908 4.170 -0.001 0.000 0.254 163 I C 2.662 178.737 176.117 -0.070 0.000 1.156 163 I CA 1.297 62.255 61.300 -0.571 0.000 1.433 163 I CB -0.218 37.203 38.000 -0.965 0.000 1.082 163 I HN 0.408 nan 8.210 nan 0.000 0.432 164 Q N 1.021 120.845 119.800 0.041 0.000 2.046 164 Q HA -0.240 4.100 4.340 -0.001 0.000 0.200 164 Q C 2.082 178.186 176.000 0.173 0.000 0.975 164 Q CA 1.597 57.476 55.803 0.127 0.000 0.836 164 Q CB -0.034 28.809 28.738 0.175 0.000 0.896 164 Q HN 0.422 nan 8.270 nan 0.000 0.428 165 K N -0.207 120.283 120.400 0.151 0.000 2.097 165 K HA -0.203 4.116 4.320 -0.001 0.000 0.206 165 K C 2.265 178.981 176.600 0.193 0.000 1.049 165 K CA 1.290 57.666 56.287 0.149 0.000 0.933 165 K CB -0.488 32.079 32.500 0.112 0.000 0.717 165 K HN 0.452 nan 8.250 nan 0.000 0.442 166 H N 0.326 119.495 119.070 0.165 0.000 2.353 166 H HA -0.149 4.407 4.556 -0.000 0.000 0.300 166 H C 1.925 177.376 175.328 0.205 0.000 1.090 166 H CA 1.645 57.822 56.048 0.216 0.000 1.327 166 H CB -0.118 29.826 29.762 0.302 0.000 1.383 166 H HN 0.187 nan 8.280 nan 0.000 0.508 167 F N 1.696 121.681 119.950 0.058 0.000 2.234 167 F HA -0.071 4.456 4.527 -0.001 0.000 0.299 167 F C 2.350 178.071 175.800 -0.132 0.000 1.087 167 F CA 1.156 59.132 58.000 -0.039 0.000 1.340 167 F CB -0.006 39.023 39.000 0.047 0.000 1.031 167 F HN 0.159 nan 8.300 nan 0.000 0.500 168 E N -1.497 118.766 120.200 0.105 0.000 2.274 168 E HA -0.228 4.122 4.350 -0.001 0.000 0.194 168 E C 1.334 177.885 176.600 -0.082 0.000 0.996 168 E CA 0.977 57.392 56.400 0.024 0.000 0.840 168 E CB -0.159 29.611 29.700 0.117 0.000 0.772 168 E HN 0.553 nan 8.360 nan 0.000 0.491 169 H N -0.396 118.562 119.070 -0.188 0.000 2.595 169 H HA 0.103 4.658 4.556 -0.001 0.000 0.265 169 H C 0.308 175.455 175.328 -0.301 0.000 0.953 169 H CA -0.225 55.707 56.048 -0.194 0.000 1.197 169 H CB 0.274 29.961 29.762 -0.125 0.000 1.438 169 H HN -0.086 nan 8.280 nan 0.000 0.531 170 L N 1.820 122.737 121.223 -0.511 0.000 2.516 170 L HA -0.003 4.337 4.340 -0.001 0.000 0.288 170 L C 0.807 177.337 176.870 -0.568 0.000 1.246 170 L CA 0.616 55.081 54.840 -0.627 0.000 0.844 170 L CB 0.441 42.007 42.059 -0.822 0.000 1.106 170 L HN 0.455 nan 8.230 nan 0.000 0.509 171 S N 1.913 117.326 115.700 -0.478 0.000 2.589 171 S HA 0.120 4.589 4.470 -0.001 0.000 0.265 171 S C 1.100 175.473 174.600 -0.378 0.000 1.342 171 S CA 0.079 58.063 58.200 -0.361 0.000 1.005 171 S CB 0.061 63.105 63.200 -0.259 0.000 0.909 171 S HN 0.641 nan 8.310 nan 0.000 0.555 172 N N 1.789 120.343 118.700 -0.244 0.000 2.061 172 N HA -0.210 4.530 4.740 -0.001 0.000 0.193 172 N C 1.533 176.965 175.510 -0.130 0.000 1.030 172 N CA 1.677 54.635 53.050 -0.153 0.000 0.856 172 N CB -0.410 38.105 38.487 0.047 0.000 1.023 172 N HN 0.872 nan 8.380 nan 0.000 0.424 173 D N 0.996 121.327 120.400 -0.115 0.000 2.149 173 D HA -0.229 4.411 4.640 -0.001 0.000 0.198 173 D C 1.586 177.793 176.300 -0.154 0.000 0.990 173 D CA 1.288 55.233 54.000 -0.091 0.000 0.839 173 D CB -0.442 40.316 40.800 -0.071 0.000 0.948 173 D HN 0.435 nan 8.370 nan 0.000 0.460 174 Q N 0.637 120.267 119.800 -0.282 0.000 2.083 174 Q HA -0.072 4.268 4.340 -0.001 0.000 0.198 174 Q C 2.321 178.006 176.000 -0.524 0.000 0.969 174 Q CA 0.921 56.462 55.803 -0.437 0.000 0.838 174 Q CB 0.035 28.371 28.738 -0.670 0.000 0.900 174 Q HN 0.319 nan 8.270 nan 0.000 0.436 175 K N 0.691 120.716 120.400 -0.625 0.000 2.074 175 K HA -0.197 4.122 4.320 -0.001 0.000 0.209 175 K C 1.599 178.008 176.600 -0.319 0.000 1.048 175 K CA 1.596 57.454 56.287 -0.716 0.000 0.926 175 K CB -0.082 31.910 32.500 -0.848 0.000 0.713 175 K HN 0.233 nan 8.250 nan 0.000 0.444 176 D N 0.250 120.560 120.400 -0.150 0.000 2.117 176 D HA -0.125 4.514 4.640 -0.001 0.000 0.197 176 D C 2.056 178.319 176.300 -0.062 0.000 0.987 176 D CA 1.741 55.708 54.000 -0.056 0.000 0.829 176 D CB -0.222 40.631 40.800 0.088 0.000 0.961 176 D HN 0.258 nan 8.370 nan 0.000 0.460 177 S N -0.460 115.232 115.700 -0.013 0.000 2.470 177 S HA -0.080 4.390 4.470 -0.001 0.000 0.225 177 S C 1.576 176.231 174.600 0.093 0.000 1.006 177 S CA 0.479 58.709 58.200 0.051 0.000 0.934 177 S CB -0.267 62.978 63.200 0.075 0.000 0.778 177 S HN 0.206 nan 8.310 nan 0.000 0.517 178 H N 1.246 120.239 119.070 -0.129 0.000 2.544 178 H HA 0.304 4.860 4.556 -0.000 0.000 0.269 178 H C 2.061 177.471 175.328 0.136 0.000 0.970 178 H CA 0.620 56.621 56.048 -0.078 0.000 1.219 178 H CB -0.318 29.246 29.762 -0.329 0.000 1.421 178 H HN 0.305 nan 8.280 nan 0.000 0.555 179 V N 0.473 120.468 119.914 0.136 0.000 2.282 179 V HA -0.229 3.891 4.120 -0.001 0.000 0.249 179 V C 1.145 177.242 176.094 0.004 0.000 1.057 179 V CA 1.838 64.118 62.300 -0.034 0.000 1.032 179 V CB -0.235 31.389 31.823 -0.331 0.000 0.645 179 V HN 0.486 nan 8.190 nan 0.000 0.447 180 N N 0.617 119.329 118.700 0.020 0.000 2.401 180 N HA 0.173 4.913 4.740 -0.001 0.000 0.264 180 N C 0.017 175.558 175.510 0.051 0.000 1.238 180 N CA -0.083 52.989 53.050 0.035 0.000 0.889 180 N CB 0.174 38.679 38.487 0.030 0.000 1.196 180 N HN 0.491 nan 8.380 nan 0.000 0.511 187 K N 0.726 121.156 120.400 0.049 0.000 2.057 187 K HA -0.056 4.264 4.320 -0.001 0.000 0.207 187 K C 1.609 178.230 176.600 0.036 0.000 1.049 187 K CA 1.552 57.869 56.287 0.051 0.000 0.931 187 K CB -0.067 32.484 32.500 0.084 0.000 0.714 187 K HN 0.011 nan 8.250 nan 0.000 0.440 188 F N 0.995 120.876 119.950 -0.116 0.000 2.113 188 F HA -0.220 4.306 4.527 -0.000 0.000 0.297 188 F C 2.009 177.768 175.800 -0.069 0.000 1.103 188 F CA 1.133 59.044 58.000 -0.148 0.000 1.248 188 F CB -0.124 38.690 39.000 -0.309 0.000 0.999 188 F HN -0.268 nan 8.300 nan 0.000 0.475 189 V N 0.008 120.016 119.914 0.156 0.000 2.407 189 V HA -0.314 3.805 4.120 -0.001 0.000 0.248 189 V C 2.185 178.351 176.094 0.119 0.000 1.055 189 V CA 2.060 64.467 62.300 0.179 0.000 1.049 189 V CB -0.733 31.203 31.823 0.188 0.000 0.662 189 V HN 0.403 nan 8.190 nan 0.000 0.455 190 Q N -0.180 119.646 119.800 0.044 0.000 2.172 190 Q HA -0.081 4.259 4.340 -0.001 0.000 0.200 190 Q C 2.380 178.367 176.000 -0.021 0.000 0.964 190 Q CA 1.445 57.256 55.803 0.013 0.000 0.855 190 Q CB -0.377 28.364 28.738 0.005 0.000 0.918 190 Q HN 0.723 nan 8.270 nan 0.000 0.444 191 G N 0.708 109.457 108.800 -0.085 0.000 2.403 191 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.216 191 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.216 191 G C 1.325 176.142 174.900 -0.138 0.000 1.154 191 G CA 0.232 45.246 45.100 -0.144 0.000 0.784 191 G HN 0.168 nan 8.290 nan 0.000 0.538 192 L N 0.604 121.741 121.223 -0.144 0.000 2.056 192 L HA 0.020 4.360 4.340 -0.001 0.000 0.207 192 L C 2.943 179.912 176.870 0.165 0.000 1.078 192 L CA 1.635 56.446 54.840 -0.048 0.000 0.749 192 L CB -0.934 41.084 42.059 -0.068 0.000 0.901 192 L HN 0.302 nan 8.230 nan 0.000 0.433 193 Q N -0.838 119.084 119.800 0.203 0.000 2.077 193 Q HA -0.297 4.043 4.340 -0.001 0.000 0.206 193 Q C 2.165 178.188 176.000 0.037 0.000 0.989 193 Q CA 2.186 58.043 55.803 0.090 0.000 0.853 193 Q CB -0.176 28.539 28.738 -0.038 0.000 0.907 193 Q HN 0.598 nan 8.270 nan 0.000 0.418 194 E N 0.519 120.725 120.200 0.009 0.000 2.047 194 E HA -0.173 4.177 4.350 -0.001 0.000 0.191 194 E C 1.733 178.329 176.600 -0.005 0.000 0.987 194 E CA 0.901 57.296 56.400 -0.008 0.000 0.799 194 E CB 0.053 29.740 29.700 -0.022 0.000 0.752 194 E HN 0.338 nan 8.360 nan 0.000 0.449 195 N N 0.077 118.770 118.700 -0.013 0.000 2.223 195 N HA -0.115 4.624 4.740 -0.001 0.000 0.185 195 N C 1.387 176.901 175.510 0.007 0.000 1.016 195 N CA 0.763 53.803 53.050 -0.017 0.000 0.863 195 N CB 0.023 38.481 38.487 -0.049 0.000 0.983 195 N HN 0.130 nan 8.380 nan 0.000 0.429 196 R N 1.016 121.541 120.500 0.042 0.000 2.334 196 R HA 0.058 4.398 4.340 -0.001 0.000 0.220 196 R C -0.073 176.257 176.300 0.049 0.000 0.917 196 R CA -0.200 55.939 56.100 0.065 0.000 1.073 196 R CB -0.212 30.178 30.300 0.150 0.000 1.056 196 R HN 0.149 nan 8.270 nan 0.000 0.506 197 N N 1.739 120.454 118.700 0.025 0.000 2.689 197 N HA -0.224 4.516 4.740 -0.001 0.000 0.263 197 N C -1.061 174.449 175.510 0.001 0.000 0.987 197 N CA 0.541 53.596 53.050 0.008 0.000 0.782 197 N CB -0.710 37.780 38.487 0.005 0.000 0.903 197 N HN 0.416 nan 8.380 nan 0.000 0.547 198 I N -0.109 120.453 120.570 -0.014 0.000 2.569 198 I HA 0.333 4.503 4.170 -0.001 0.000 0.290 198 I C -0.861 175.183 176.117 -0.123 0.000 1.088 198 I CA -0.837 60.426 61.300 -0.061 0.000 1.047 198 I CB 1.775 39.735 38.000 -0.067 0.000 1.237 198 I HN 0.182 nan 8.210 nan 0.000 0.421 199 S N 7.935 123.568 115.700 -0.111 0.000 2.577 199 S HA 0.445 4.915 4.470 -0.001 0.000 0.294 199 S C -0.597 173.928 174.600 -0.125 0.000 1.161 199 S CA -0.641 57.494 58.200 -0.109 0.000 1.143 199 S CB 0.207 63.371 63.200 -0.060 0.000 0.991 199 S HN 0.464 nan 8.310 nan 0.000 0.475 200 L N 4.343 125.452 121.223 -0.189 0.000 2.467 200 L HA 0.304 4.643 4.340 -0.001 0.000 0.270 200 L C 1.205 178.038 176.870 -0.062 0.000 1.205 200 L CA 0.569 55.323 54.840 -0.142 0.000 0.828 200 L CB 0.637 42.581 42.059 -0.193 0.000 1.101 200 L HN 0.838 nan 8.230 nan 0.000 0.479 201 S N 2.343 118.031 115.700 -0.019 0.000 2.600 201 S HA 0.120 4.590 4.470 -0.001 0.000 0.265 201 S C 1.173 175.787 174.600 0.023 0.000 1.325 201 S CA -0.157 58.051 58.200 0.012 0.000 1.002 201 S CB 0.488 63.716 63.200 0.045 0.000 0.921 201 S HN 0.650 nan 8.310 nan 0.000 0.554 202 K N 0.211 120.634 120.400 0.038 0.000 2.044 202 K HA -0.251 4.069 4.320 -0.001 0.000 0.210 202 K C 1.964 178.602 176.600 0.064 0.000 1.049 202 K CA 1.872 58.184 56.287 0.042 0.000 0.927 202 K CB -0.573 31.953 32.500 0.044 0.000 0.713 202 K HN 0.781 nan 8.250 nan 0.000 0.443 203 Y N 1.737 122.017 120.300 -0.034 0.000 2.128 203 Y HA -0.275 4.275 4.550 -0.000 0.000 0.284 203 Y C 2.163 178.033 175.900 -0.051 0.000 1.154 203 Y CA 2.115 60.188 58.100 -0.044 0.000 1.149 203 Y CB -0.300 38.122 38.460 -0.063 0.000 0.976 203 Y HN 0.245 nan 8.280 nan 0.000 0.505 204 Q N -0.271 119.465 119.800 -0.106 0.000 2.079 204 Q HA -0.224 4.116 4.340 -0.001 0.000 0.200 204 Q C 2.332 178.314 176.000 -0.030 0.000 0.974 204 Q CA 1.706 57.399 55.803 -0.183 0.000 0.840 204 Q CB -0.216 28.491 28.738 -0.052 0.000 0.898 204 Q HN 0.661 nan 8.270 nan 0.000 0.430 205 E N 0.508 120.700 120.200 -0.014 0.000 2.077 205 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 205 E C 1.534 178.144 176.600 0.016 0.000 0.989 205 E CA 1.115 57.527 56.400 0.019 0.000 0.800 205 E CB 0.139 29.840 29.700 0.001 0.000 0.746 205 E HN 0.290 nan 8.360 nan 0.000 0.452 206 N N 0.886 119.563 118.700 -0.038 0.000 2.120 206 N HA -0.162 4.578 4.740 -0.001 0.000 0.188 206 N C 1.623 177.091 175.510 -0.069 0.000 1.024 206 N CA 1.052 54.073 53.050 -0.048 0.000 0.852 206 N CB -0.260 38.194 38.487 -0.055 0.000 1.003 206 N HN 0.168 nan 8.380 nan 0.000 0.424 207 K N 0.661 120.964 120.400 -0.160 0.000 2.057 207 K HA 0.024 4.344 4.320 -0.001 0.000 0.206 207 K C 1.928 178.580 176.600 0.087 0.000 1.050 207 K CA 1.046 57.262 56.287 -0.119 0.000 0.935 207 K CB -0.051 32.244 32.500 -0.341 0.000 0.715 207 K HN 0.109 nan 8.250 nan 0.000 0.439 208 A N 0.944 123.874 122.820 0.185 0.000 1.883 208 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 208 A C 1.294 178.941 177.584 0.104 0.000 1.186 208 A CA 1.114 53.270 52.037 0.199 0.000 0.624 208 A CB -0.625 18.537 19.000 0.269 0.000 0.822 208 A HN 0.123 nan 8.150 nan 0.000 0.444 212 L N 2.735 123.988 121.223 0.049 0.000 2.046 212 L HA 0.021 4.361 4.340 -0.001 0.000 0.208 212 L C 2.525 179.411 176.870 0.027 0.000 1.077 212 L CA 1.637 56.484 54.840 0.012 0.000 0.747 212 L CB -0.863 41.161 42.059 -0.059 0.000 0.896 212 L HN 0.149 nan 8.230 nan 0.000 0.432 213 K N -1.216 119.208 120.400 0.040 0.000 2.020 213 K HA -0.283 4.037 4.320 -0.001 0.000 0.212 213 K C 2.358 179.024 176.600 0.110 0.000 1.050 213 K CA 2.052 58.370 56.287 0.051 0.000 0.929 213 K CB -0.449 32.089 32.500 0.063 0.000 0.714 213 K HN 0.328 nan 8.250 nan 0.000 0.443 214 Y N 0.134 120.438 120.300 0.005 0.000 2.145 214 Y HA -0.331 4.219 4.550 -0.000 0.000 0.286 214 Y C 2.615 178.521 175.900 0.009 0.000 1.145 214 Y CA 1.974 60.081 58.100 0.012 0.000 1.148 214 Y CB -0.205 38.272 38.460 0.029 0.000 0.981 214 Y HN 0.354 nan 8.280 nan 0.000 0.507 215 H N -0.273 118.740 119.070 -0.094 0.000 2.353 215 H HA -0.212 4.344 4.556 -0.001 0.000 0.298 215 H C 1.900 177.087 175.328 -0.235 0.000 1.103 215 H CA 2.244 58.174 56.048 -0.197 0.000 1.293 215 H CB -0.395 29.289 29.762 -0.130 0.000 1.372 215 H HN 0.321 nan 8.280 nan 0.000 0.501 216 L N 0.592 121.663 121.223 -0.254 0.000 2.156 216 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 216 L C 2.222 178.865 176.870 -0.379 0.000 1.095 216 L CA 1.462 56.044 54.840 -0.430 0.000 0.770 216 L CB -0.764 41.064 42.059 -0.384 0.000 0.914 216 L HN 0.416 nan 8.230 nan 0.000 0.439 217 Q N -0.937 118.738 119.800 -0.209 0.000 2.124 217 Q HA -0.226 4.114 4.340 -0.001 0.000 0.202 217 Q C 2.076 178.012 176.000 -0.107 0.000 0.977 217 Q CA 1.514 57.272 55.803 -0.076 0.000 0.850 217 Q CB -0.066 28.671 28.738 -0.001 0.000 0.901 217 Q HN 0.469 nan 8.270 nan 0.000 0.429 218 K N -0.107 120.124 120.400 -0.281 0.000 2.103 218 K HA -0.064 4.256 4.320 -0.001 0.000 0.204 218 K C 2.089 178.555 176.600 -0.224 0.000 1.052 218 K CA 0.972 57.094 56.287 -0.275 0.000 0.945 218 K CB 0.036 32.301 32.500 -0.392 0.000 0.722 218 K HN -0.002 nan 8.250 nan 0.000 0.443 219 V N 0.729 120.443 119.914 -0.334 0.000 2.287 219 V HA -0.275 3.844 4.120 -0.001 0.000 0.248 219 V C 2.060 178.173 176.094 0.032 0.000 1.053 219 V CA 1.705 63.872 62.300 -0.221 0.000 1.027 219 V CB -0.536 31.069 31.823 -0.365 0.000 0.646 219 V HN 0.271 nan 8.190 nan 0.000 0.447 220 Y N 1.255 121.476 120.300 -0.131 0.000 2.224 220 Y HA -0.167 4.383 4.550 -0.000 0.000 0.289 220 Y C 2.368 178.351 175.900 0.138 0.000 1.146 220 Y CA 0.992 59.173 58.100 0.136 0.000 1.182 220 Y CB -0.720 37.797 38.460 0.093 0.000 0.983 220 Y HN 0.162 nan 8.280 nan 0.000 0.524 221 A N 0.380 123.209 122.820 0.014 0.000 1.908 221 A HA -0.275 4.045 4.320 -0.001 0.000 0.218 221 A C 2.358 179.891 177.584 -0.084 0.000 1.181 221 A CA 1.916 53.903 52.037 -0.084 0.000 0.627 221 A CB -1.083 17.879 19.000 -0.063 0.000 0.818 221 A HN 0.650 nan 8.150 nan 0.000 0.445 222 N N -1.433 117.249 118.700 -0.029 0.000 2.084 222 N HA -0.230 4.509 4.740 -0.001 0.000 0.190 222 N C 1.823 177.340 175.510 0.011 0.000 1.030 222 N CA 1.936 54.977 53.050 -0.015 0.000 0.849 222 N CB -0.385 38.100 38.487 -0.003 0.000 1.012 222 N HN 0.554 nan 8.380 nan 0.000 0.423 223 Y N 1.996 122.276 120.300 -0.032 0.000 2.081 223 Y HA -0.185 4.365 4.550 -0.000 0.000 0.280 223 Y C 2.382 178.217 175.900 -0.107 0.000 1.163 223 Y CA 1.672 59.757 58.100 -0.025 0.000 1.135 223 Y CB -0.711 37.803 38.460 0.091 0.000 0.970 223 Y HN 0.042 nan 8.280 nan 0.000 0.498 224 L N 0.090 121.033 121.223 -0.467 0.000 2.079 224 L HA -0.245 4.095 4.340 -0.001 0.000 0.210 224 L C 2.832 179.486 176.870 -0.360 0.000 1.081 224 L CA 1.812 56.322 54.840 -0.551 0.000 0.752 224 L CB -0.894 40.894 42.059 -0.451 0.000 0.896 224 L HN 0.475 nan 8.230 nan 0.000 0.433 225 S N -1.039 114.519 115.700 -0.237 0.000 2.395 225 S HA -0.149 4.321 4.470 -0.001 0.000 0.225 225 S C 1.883 176.391 174.600 -0.152 0.000 1.027 225 S CA 0.472 58.575 58.200 -0.163 0.000 0.965 225 S CB -0.141 62.994 63.200 -0.108 0.000 0.812 225 S HN 0.448 nan 8.310 nan 0.000 0.482 226 Q N 0.411 120.118 119.800 -0.155 0.000 2.119 226 Q HA -0.106 4.234 4.340 -0.001 0.000 0.201 226 Q C 2.181 178.077 176.000 -0.174 0.000 0.972 226 Q CA 1.645 57.373 55.803 -0.125 0.000 0.847 226 Q CB -0.235 28.461 28.738 -0.070 0.000 0.903 226 Q HN 0.672 nan 8.270 nan 0.000 0.433 227 E N 1.070 121.080 120.200 -0.317 0.000 2.150 227 E HA -0.098 4.252 4.350 -0.001 0.000 0.193 227 E C 0.234 176.703 176.600 -0.218 0.000 0.985 227 E CA 0.797 56.995 56.400 -0.336 0.000 0.814 227 E CB 0.252 29.552 29.700 -0.667 0.000 0.752 227 E HN 0.296 nan 8.360 nan 0.000 0.466 228 E N -1.169 118.908 120.200 -0.205 0.000 3.188 228 E HA 0.525 4.875 4.350 -0.001 0.000 0.262 228 E C 0.174 176.714 176.600 -0.099 0.000 1.341 228 E CA 0.246 56.562 56.400 -0.141 0.000 1.140 228 E CB 0.508 30.126 29.700 -0.137 0.000 1.306 228 E HN 0.266 nan 8.360 nan 0.000 0.694 229 N N 0.000 118.653 118.700 -0.078 0.000 1.763 229 N HA 0.000 4.740 4.740 -0.001 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