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 3oco_1_A DATA FIRST_RESID 211 DATA SEQUENCE ANFXQRAFEX NDKVASDVXV DRTSXSVVDV DETIADALLL YLEEQYSRFP DATA SEQUENCE VTADNDKDKI IGYAYNYDIV RQARIDDKAK ISTIXRDIVS VPENXKVPDV DATA SEQUENCE XEEXSAHRVP XAIVIDEYGG TSGIITDKDV YEELFG 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 211 A HA 0.000 nan 4.320 nan 0.000 0.244 211 A C 0.000 177.593 177.584 0.015 0.000 1.274 211 A CA 0.000 52.040 52.037 0.005 0.000 0.836 211 A CB 0.000 19.005 19.000 0.008 0.000 0.831 212 N N 0.919 119.630 118.700 0.018 0.000 2.327 212 N HA 0.397 5.138 4.740 0.000 0.000 0.257 212 N C 0.199 175.741 175.510 0.052 0.000 1.281 212 N CA 0.023 53.106 53.050 0.054 0.000 0.942 212 N CB -0.006 38.515 38.487 0.056 0.000 1.199 212 N HN 0.530 nan 8.380 nan 0.000 0.532 216 R N 1.185 121.579 120.500 -0.176 0.000 2.105 216 R HA -0.047 4.293 4.340 0.000 0.000 0.239 216 R C 2.118 178.259 176.300 -0.266 0.000 1.135 216 R CA 1.487 57.467 56.100 -0.201 0.000 0.967 216 R CB -0.232 29.931 30.300 -0.227 0.000 0.861 216 R HN 0.241 nan 8.270 nan 0.000 0.442 217 A N 1.200 123.757 122.820 -0.439 0.000 1.883 217 A HA -0.215 4.105 4.320 0.000 0.000 0.217 217 A C 1.990 179.465 177.584 -0.182 0.000 1.186 217 A CA 1.320 53.116 52.037 -0.402 0.000 0.624 217 A CB -0.709 17.891 19.000 -0.666 0.000 0.822 217 A HN 0.369 nan 8.150 nan 0.000 0.444 218 F N 1.043 120.845 119.950 -0.246 0.000 2.095 218 F HA -0.072 4.455 4.527 0.000 0.000 0.298 218 F C 1.226 176.952 175.800 -0.124 0.000 1.104 218 F CA 1.399 59.304 58.000 -0.157 0.000 1.232 218 F CB -0.402 38.518 39.000 -0.134 0.000 0.987 218 F HN 0.320 nan 8.300 nan 0.000 0.475 222 D N 1.176 121.405 120.400 -0.284 0.000 2.379 222 D HA 0.244 4.884 4.640 0.000 0.000 0.208 222 D C 0.043 176.246 176.300 -0.161 0.000 1.065 222 D CA 0.338 54.193 54.000 -0.242 0.000 0.848 222 D CB 0.620 41.220 40.800 -0.333 0.000 0.949 222 D HN 0.245 nan 8.370 nan 0.000 0.509 223 K N -0.181 120.132 120.400 -0.146 0.000 2.149 223 K HA 0.314 4.635 4.320 0.000 0.000 0.245 223 K C 0.192 176.745 176.600 -0.079 0.000 1.024 223 K CA -0.433 55.793 56.287 -0.102 0.000 0.899 223 K CB 1.505 33.950 32.500 -0.093 0.000 1.038 223 K HN -0.146 nan 8.250 nan 0.000 0.496 224 V N -1.939 117.938 119.914 -0.061 0.000 3.166 224 V HA 0.534 4.654 4.120 0.000 0.000 0.317 224 V C 0.958 177.027 176.094 -0.041 0.000 1.136 224 V CA -0.312 61.958 62.300 -0.050 0.000 1.035 224 V CB 1.188 32.985 31.823 -0.044 0.000 1.110 224 V HN 0.841 nan 8.190 nan 0.000 0.450 225 A N 1.105 123.903 122.820 -0.037 0.000 1.927 225 A HA -0.190 4.130 4.320 0.000 0.000 0.220 225 A C 2.258 179.826 177.584 -0.028 0.000 1.185 225 A CA 3.216 55.233 52.037 -0.032 0.000 0.639 225 A CB -1.369 17.612 19.000 -0.032 0.000 0.820 225 A HN 1.761 nan 8.150 nan 0.000 0.451 226 S N -0.269 115.416 115.700 -0.026 0.000 2.515 226 S HA -0.096 4.374 4.470 0.000 0.000 0.231 226 S C 0.960 175.548 174.600 -0.020 0.000 0.987 226 S CA 1.255 59.443 58.200 -0.020 0.000 0.936 226 S CB -0.415 62.775 63.200 -0.017 0.000 0.766 226 S HN 0.553 nan 8.310 nan 0.000 0.528 227 D N 0.988 121.372 120.400 -0.026 0.000 2.289 227 D HA 0.210 4.850 4.640 0.000 0.000 0.207 227 D C 0.692 176.979 176.300 -0.022 0.000 0.966 227 D CA 0.327 54.311 54.000 -0.026 0.000 0.868 227 D CB 0.034 40.812 40.800 -0.037 0.000 0.943 227 D HN 0.313 nan 8.370 nan 0.000 0.514 231 D N 4.886 125.279 120.400 -0.013 0.000 2.357 231 D HA 0.117 4.757 4.640 0.000 0.000 0.242 231 D C 1.091 177.386 176.300 -0.009 0.000 1.153 231 D CA -0.522 53.474 54.000 -0.008 0.000 0.918 231 D CB 1.631 42.431 40.800 -0.000 0.000 1.181 231 D HN 0.560 nan 8.370 nan 0.000 0.435 232 R N 0.607 121.104 120.500 -0.004 0.000 2.117 232 R HA -0.188 4.152 4.340 0.000 0.000 0.243 232 R C 1.912 178.212 176.300 0.001 0.000 1.143 232 R CA 1.924 58.023 56.100 -0.001 0.000 0.968 232 R CB -0.454 29.849 30.300 0.006 0.000 0.863 232 R HN 0.618 nan 8.270 nan 0.000 0.444 233 T N -0.173 114.383 114.554 0.004 0.000 3.035 233 T HA 0.051 4.401 4.350 0.000 0.000 0.268 233 T C 0.430 175.137 174.700 0.012 0.000 1.109 233 T CA 0.592 62.698 62.100 0.009 0.000 1.119 233 T CB 0.068 68.943 68.868 0.011 0.000 0.900 233 T HN 0.209 nan 8.240 nan 0.000 0.503 237 V N 0.706 120.735 119.914 0.192 0.000 3.019 237 V HA 1.037 5.157 4.120 0.000 0.000 0.317 237 V C -0.126 176.019 176.094 0.084 0.000 1.094 237 V CA -0.841 61.566 62.300 0.179 0.000 1.000 237 V CB 1.660 33.542 31.823 0.098 0.000 1.060 237 V HN 0.978 nan 8.190 nan 0.000 0.443 238 V N -0.665 119.285 119.914 0.061 0.000 2.960 238 V HA 0.763 4.884 4.120 0.000 0.000 0.315 238 V C -0.692 175.409 176.094 0.012 0.000 1.087 238 V CA -0.480 61.808 62.300 -0.021 0.000 0.982 238 V CB 1.610 33.381 31.823 -0.087 0.000 1.039 238 V HN 1.078 nan 8.190 nan 0.000 0.437 239 D N 0.889 121.286 120.400 -0.005 0.000 2.193 239 D HA 0.391 5.032 4.640 0.000 0.000 0.249 239 D C 0.679 176.980 176.300 0.001 0.000 1.034 239 D CA -0.031 53.971 54.000 0.004 0.000 0.902 239 D CB 2.162 42.961 40.800 -0.001 0.000 1.182 239 D HN 0.514 nan 8.370 nan 0.000 0.436 240 V N 2.485 122.403 119.914 0.006 0.000 2.688 240 V HA -0.157 3.963 4.120 0.000 0.000 0.256 240 V C 0.501 176.593 176.094 -0.004 0.000 1.084 240 V CA 1.940 64.242 62.300 0.003 0.000 1.103 240 V CB -0.270 31.557 31.823 0.006 0.000 0.688 240 V HN 0.547 nan 8.190 nan 0.000 0.480 241 D N -0.604 119.793 120.400 -0.005 0.000 2.395 241 D HA 0.185 4.825 4.640 0.000 0.000 0.213 241 D C 0.673 176.965 176.300 -0.012 0.000 1.110 241 D CA 0.016 54.012 54.000 -0.007 0.000 0.835 241 D CB 0.330 41.127 40.800 -0.005 0.000 0.965 241 D HN 0.581 nan 8.370 nan 0.000 0.505 242 E N 0.223 120.413 120.200 -0.016 0.000 2.374 242 E HA 0.237 4.587 4.350 0.000 0.000 0.260 242 E C 0.412 176.998 176.600 -0.024 0.000 1.101 242 E CA -0.210 56.177 56.400 -0.023 0.000 0.907 242 E CB 0.872 30.552 29.700 -0.033 0.000 1.014 242 E HN 0.062 nan 8.360 nan 0.000 0.427 243 T N -0.331 114.208 114.554 -0.026 0.000 2.874 243 T HA 0.215 4.565 4.350 0.000 0.000 0.281 243 T C 1.526 176.207 174.700 -0.032 0.000 0.994 243 T CA -0.816 61.269 62.100 -0.026 0.000 1.015 243 T CB 0.574 69.429 68.868 -0.023 0.000 1.028 243 T HN 0.310 nan 8.240 nan 0.000 0.523 244 I N 1.111 121.662 120.570 -0.031 0.000 2.208 244 I HA -0.180 3.990 4.170 0.000 0.000 0.245 244 I C 3.019 179.116 176.117 -0.032 0.000 1.097 244 I CA 1.868 63.147 61.300 -0.035 0.000 1.363 244 I CB -1.887 36.090 38.000 -0.038 0.000 1.051 244 I HN 0.900 nan 8.210 nan 0.000 0.413 245 A N 0.577 123.381 122.820 -0.027 0.000 1.986 245 A HA -0.241 4.079 4.320 0.000 0.000 0.220 245 A C 1.991 179.562 177.584 -0.023 0.000 1.171 245 A CA 2.013 54.037 52.037 -0.021 0.000 0.640 245 A CB -0.538 18.451 19.000 -0.018 0.000 0.811 245 A HN 0.412 nan 8.150 nan 0.000 0.451 246 D N -0.102 120.278 120.400 -0.033 0.000 2.091 246 D HA -0.013 4.627 4.640 0.000 0.000 0.199 246 D C 2.366 178.625 176.300 -0.067 0.000 0.980 246 D CA 1.443 55.417 54.000 -0.044 0.000 0.831 246 D CB -0.497 40.275 40.800 -0.046 0.000 0.987 246 D HN 0.404 nan 8.370 nan 0.000 0.460 247 A N 1.302 124.074 122.820 -0.080 0.000 1.917 247 A HA -0.194 4.126 4.320 0.000 0.000 0.219 247 A C 2.207 179.761 177.584 -0.050 0.000 1.182 247 A CA 1.270 53.235 52.037 -0.120 0.000 0.633 247 A CB -0.849 18.099 19.000 -0.088 0.000 0.819 247 A HN 0.242 nan 8.150 nan 0.000 0.448 248 L N -0.111 121.113 121.223 0.002 0.000 1.989 248 L HA -0.162 4.178 4.340 0.000 0.000 0.211 248 L C 2.321 179.244 176.870 0.089 0.000 1.071 248 L CA 1.967 56.852 54.840 0.075 0.000 0.749 248 L CB -0.578 41.507 42.059 0.043 0.000 0.890 248 L HN 0.426 nan 8.230 nan 0.000 0.431 249 L N -1.309 119.928 121.223 0.024 0.000 2.131 249 L HA -0.210 4.130 4.340 0.000 0.000 0.210 249 L C 2.486 179.359 176.870 0.004 0.000 1.092 249 L CA 0.918 55.764 54.840 0.009 0.000 0.759 249 L CB -0.658 41.396 42.059 -0.008 0.000 0.903 249 L HN 0.370 nan 8.230 nan 0.000 0.435 250 L N -0.848 120.359 121.223 -0.028 0.000 2.027 250 L HA -0.253 4.087 4.340 0.000 0.000 0.206 250 L C 2.550 179.473 176.870 0.088 0.000 1.074 250 L CA 1.675 56.481 54.840 -0.058 0.000 0.745 250 L CB -0.709 41.180 42.059 -0.282 0.000 0.898 250 L HN 0.192 nan 8.230 nan 0.000 0.433 251 Y N -0.032 120.286 120.300 0.030 0.000 2.114 251 Y HA -0.273 4.277 4.550 0.000 0.000 0.282 251 Y C 2.165 178.156 175.900 0.152 0.000 1.165 251 Y CA 2.040 60.293 58.100 0.255 0.000 1.148 251 Y CB -0.628 37.971 38.460 0.232 0.000 0.972 251 Y HN 0.192 nan 8.280 nan 0.000 0.504 252 L N 0.096 121.221 121.223 -0.164 0.000 2.191 252 L HA -0.169 4.171 4.340 0.000 0.000 0.212 252 L C 2.342 179.106 176.870 -0.177 0.000 1.103 252 L CA 1.746 56.422 54.840 -0.273 0.000 0.769 252 L CB -0.406 41.591 42.059 -0.103 0.000 0.908 252 L HN 0.256 nan 8.230 nan 0.000 0.438 253 E N 0.218 120.374 120.200 -0.073 0.000 2.190 253 E HA -0.113 4.237 4.350 0.000 0.000 0.191 253 E C 1.623 178.209 176.600 -0.024 0.000 0.978 253 E CA 0.933 57.312 56.400 -0.034 0.000 0.839 253 E CB 0.316 30.022 29.700 0.009 0.000 0.787 253 E HN 0.435 nan 8.360 nan 0.000 0.473 254 E N -0.655 119.563 120.200 0.030 0.000 2.514 254 E HA 0.111 4.461 4.350 0.000 0.000 0.215 254 E C 0.313 176.774 176.600 -0.232 0.000 0.946 254 E CA 0.331 56.737 56.400 0.011 0.000 1.038 254 E CB 0.581 30.491 29.700 0.350 0.000 1.069 254 E HN 0.148 nan 8.360 nan 0.000 0.503 255 Q N -1.177 118.539 119.800 -0.140 0.000 2.306 255 Q HA -0.252 4.088 4.340 0.000 0.000 0.149 255 Q C -0.460 175.576 176.000 0.060 0.000 0.719 255 Q CA 1.425 57.120 55.803 -0.179 0.000 1.328 255 Q CB -1.938 26.655 28.738 -0.242 0.000 1.281 255 Q HN 0.313 nan 8.270 nan 0.000 0.978 256 Y N 1.617 121.971 120.300 0.090 0.000 2.903 256 Y HA -0.089 4.461 4.550 0.000 0.000 0.338 256 Y C 1.816 177.708 175.900 -0.013 0.000 1.265 256 Y CA 0.916 58.947 58.100 -0.114 0.000 1.532 256 Y CB 0.265 38.425 38.460 -0.500 0.000 1.293 256 Y HN 0.222 nan 8.280 nan 0.000 0.609 257 S N 1.615 117.405 115.700 0.149 0.000 2.503 257 S HA 0.235 4.705 4.470 0.000 0.000 0.217 257 S C 0.362 175.073 174.600 0.186 0.000 0.999 257 S CA -0.192 58.112 58.200 0.174 0.000 0.914 257 S CB 0.170 63.491 63.200 0.202 0.000 0.782 257 S HN 0.639 nan 8.310 nan 0.000 0.520 258 R N 0.063 120.579 120.500 0.027 0.000 2.532 258 R HA 0.533 4.873 4.340 0.000 0.000 0.297 258 R C -2.029 174.196 176.300 -0.125 0.000 0.984 258 R CA -0.425 55.737 56.100 0.105 0.000 0.884 258 R CB 1.393 31.705 30.300 0.020 0.000 1.182 258 R HN 0.197 nan 8.270 nan 0.000 0.442 259 F N 3.233 123.322 119.950 0.231 0.000 2.449 259 F HA 0.366 4.893 4.527 0.000 0.000 0.342 259 F C -1.914 173.976 175.800 0.151 0.000 1.127 259 F CA -2.666 55.420 58.000 0.144 0.000 0.975 259 F CB 1.765 40.846 39.000 0.135 0.000 1.146 259 F HN 0.230 nan 8.300 nan 0.000 0.444 260 P HA -0.017 nan 4.420 nan 0.000 0.262 260 P C -0.653 176.755 177.300 0.180 0.000 1.182 260 P CA 0.125 63.335 63.100 0.184 0.000 0.761 260 P CB 0.512 32.271 31.700 0.099 0.000 0.795 261 V N 4.092 124.092 119.914 0.143 0.000 2.383 261 V HA 0.284 4.404 4.120 0.000 0.000 0.275 261 V C 0.794 176.927 176.094 0.065 0.000 1.036 261 V CA -0.243 62.113 62.300 0.094 0.000 0.889 261 V CB 1.081 32.946 31.823 0.069 0.000 0.985 261 V HN 0.624 nan 8.190 nan 0.000 0.459 262 T N 2.726 117.310 114.554 0.049 0.000 2.922 262 T HA 0.778 5.128 4.350 0.000 0.000 0.285 262 T C -0.003 174.712 174.700 0.025 0.000 1.005 262 T CA -0.411 61.711 62.100 0.036 0.000 1.061 262 T CB 1.701 70.587 68.868 0.031 0.000 1.007 262 T HN 0.908 nan 8.240 nan 0.000 0.502 263 A N 2.020 124.853 122.820 0.022 0.000 2.310 263 A HA 0.562 4.882 4.320 0.000 0.000 0.299 263 A C 0.618 178.210 177.584 0.013 0.000 1.147 263 A CA -0.529 51.517 52.037 0.016 0.000 0.818 263 A CB -0.317 18.693 19.000 0.015 0.000 1.096 263 A HN 0.970 nan 8.150 nan 0.000 0.495 264 D N 0.901 121.307 120.400 0.009 0.000 3.012 264 D HA -0.177 4.463 4.640 0.000 0.000 0.222 264 D C 0.157 176.461 176.300 0.007 0.000 1.167 264 D CA 1.471 55.475 54.000 0.007 0.000 0.854 264 D CB -1.078 39.727 40.800 0.007 0.000 1.107 264 D HN 0.801 nan 8.370 nan 0.000 0.421 265 N N -0.095 118.610 118.700 0.009 0.000 2.714 265 N HA -0.202 4.538 4.740 0.000 0.000 0.250 265 N C -0.616 174.900 175.510 0.011 0.000 1.117 265 N CA 1.405 54.461 53.050 0.009 0.000 0.719 265 N CB -0.574 37.916 38.487 0.006 0.000 1.081 265 N HN 0.468 nan 8.380 nan 0.000 0.557 266 D N 0.502 120.909 120.400 0.013 0.000 2.349 266 D HA 0.254 4.894 4.640 0.000 0.000 0.232 266 D C 1.025 177.336 176.300 0.017 0.000 1.071 266 D CA -0.366 53.642 54.000 0.012 0.000 0.832 266 D CB 0.877 41.683 40.800 0.011 0.000 1.086 266 D HN 0.015 nan 8.370 nan 0.000 0.504 267 K N 1.574 121.984 120.400 0.017 0.000 2.218 267 K HA -0.117 4.203 4.320 0.000 0.000 0.205 267 K C 0.694 177.306 176.600 0.020 0.000 1.046 267 K CA 1.027 57.327 56.287 0.020 0.000 0.933 267 K CB 0.290 32.801 32.500 0.018 0.000 0.728 267 K HN 0.435 nan 8.250 nan 0.000 0.454 268 D N 0.487 120.897 120.400 0.017 0.000 2.349 268 D HA -0.033 4.608 4.640 0.000 0.000 0.224 268 D C -0.005 176.308 176.300 0.022 0.000 1.029 268 D CA 0.770 54.782 54.000 0.020 0.000 0.879 268 D CB 0.311 41.122 40.800 0.018 0.000 0.906 268 D HN 0.129 nan 8.370 nan 0.000 0.528 269 K N 1.226 121.638 120.400 0.021 0.000 2.901 269 K HA 0.207 4.527 4.320 0.000 0.000 0.199 269 K C -0.453 176.163 176.600 0.026 0.000 1.140 269 K CA -0.545 55.755 56.287 0.022 0.000 1.030 269 K CB 1.155 33.666 32.500 0.019 0.000 1.437 269 K HN -0.151 nan 8.250 nan 0.000 0.552 270 I N 3.145 123.733 120.570 0.029 0.000 2.436 270 I HA 0.014 4.184 4.170 0.000 0.000 0.289 270 I C 1.301 177.440 176.117 0.038 0.000 1.083 270 I CA -0.008 61.314 61.300 0.037 0.000 1.372 270 I CB -0.068 37.955 38.000 0.038 0.000 1.408 270 I HN 0.413 nan 8.210 nan 0.000 0.516 271 I N 2.874 123.469 120.570 0.042 0.000 3.941 271 I HA 0.544 4.714 4.170 0.000 0.000 0.321 271 I C 0.915 177.062 176.117 0.051 0.000 1.284 271 I CA 0.026 61.349 61.300 0.038 0.000 1.226 271 I CB 0.180 38.197 38.000 0.029 0.000 1.045 271 I HN 0.580 nan 8.210 nan 0.000 0.420 272 G N 0.976 109.821 108.800 0.076 0.000 2.335 272 G HA2 0.349 4.309 3.960 0.000 0.000 0.291 272 G HA3 0.349 4.309 3.960 0.000 0.000 0.291 272 G C -2.029 172.987 174.900 0.194 0.000 1.261 272 G CA -0.324 44.844 45.100 0.114 0.000 0.871 272 G HN 0.292 nan 8.290 nan 0.000 0.491 273 Y N -1.198 119.130 120.300 0.047 0.000 2.576 273 Y HA 0.866 5.416 4.550 0.000 0.000 0.346 273 Y C -0.185 175.779 175.900 0.107 0.000 1.018 273 Y CA -1.083 57.062 58.100 0.075 0.000 1.050 273 Y CB 1.810 40.301 38.460 0.052 0.000 1.280 273 Y HN 1.150 nan 8.280 nan 0.000 0.474 274 A N 2.761 125.675 122.820 0.156 0.000 2.318 274 A HA 0.527 4.847 4.320 0.000 0.000 0.324 274 A C -2.110 175.673 177.584 0.332 0.000 1.170 274 A CA -0.624 51.472 52.037 0.097 0.000 0.810 274 A CB 0.475 19.552 19.000 0.127 0.000 1.198 274 A HN 0.742 nan 8.150 nan 0.000 0.484 275 Y N 3.656 123.995 120.300 0.065 0.000 2.326 275 Y HA 0.218 4.768 4.550 0.000 0.000 0.337 275 Y C 1.352 177.302 175.900 0.084 0.000 1.023 275 Y CA -1.570 56.636 58.100 0.177 0.000 1.143 275 Y CB 0.789 39.353 38.460 0.174 0.000 1.183 275 Y HN 0.885 nan 8.280 nan 0.000 0.485 276 N N 4.517 123.215 118.700 -0.005 0.000 2.060 276 N HA -0.344 4.396 4.740 0.000 0.000 0.195 276 N C 1.674 176.886 175.510 -0.496 0.000 1.028 276 N CA 2.341 55.145 53.050 -0.410 0.000 0.861 276 N CB -1.434 36.576 38.487 -0.794 0.000 1.029 276 N HN 0.804 nan 8.380 nan 0.000 0.428 277 Y N 1.471 121.257 120.300 -0.857 0.000 2.102 277 Y HA -0.268 4.282 4.550 0.000 0.000 0.280 277 Y C 1.644 177.304 175.900 -0.400 0.000 1.178 277 Y CA 2.384 60.077 58.100 -0.679 0.000 1.146 277 Y CB -0.557 37.337 38.460 -0.945 0.000 0.968 277 Y HN 0.044 nan 8.280 nan 0.000 0.504 278 D N 0.023 120.220 120.400 -0.340 0.000 2.117 278 D HA -0.168 4.472 4.640 0.000 0.000 0.198 278 D C 2.336 178.508 176.300 -0.213 0.000 0.982 278 D CA 1.799 55.672 54.000 -0.210 0.000 0.828 278 D CB -0.353 40.447 40.800 -0.001 0.000 0.967 278 D HN 0.474 nan 8.370 nan 0.000 0.464 279 I N 0.845 121.310 120.570 -0.175 0.000 2.127 279 I HA -0.242 3.928 4.170 0.000 0.000 0.241 279 I C 2.683 178.707 176.117 -0.154 0.000 1.075 279 I CA 1.023 62.244 61.300 -0.132 0.000 1.334 279 I CB -0.464 37.481 38.000 -0.092 0.000 1.040 279 I HN -0.050 nan 8.210 nan 0.000 0.405 280 V N 0.689 120.480 119.914 -0.206 0.000 2.427 280 V HA -0.240 3.880 4.120 0.000 0.000 0.248 280 V C 2.623 178.603 176.094 -0.190 0.000 1.051 280 V CA 1.907 64.117 62.300 -0.150 0.000 1.048 280 V CB -0.686 31.077 31.823 -0.100 0.000 0.666 280 V HN 0.421 nan 8.190 nan 0.000 0.456 281 R N -0.155 120.151 120.500 -0.324 0.000 2.073 281 R HA -0.235 4.105 4.340 0.000 0.000 0.234 281 R C 2.517 178.701 176.300 -0.193 0.000 1.134 281 R CA 2.315 58.222 56.100 -0.321 0.000 0.952 281 R CB -0.484 29.498 30.300 -0.531 0.000 0.850 281 R HN 0.633 nan 8.270 nan 0.000 0.433 282 Q N 0.294 119.992 119.800 -0.171 0.000 2.172 282 Q HA -0.001 4.339 4.340 0.000 0.000 0.200 282 Q C 1.809 177.762 176.000 -0.078 0.000 0.964 282 Q CA 1.828 57.566 55.803 -0.107 0.000 0.855 282 Q CB -0.233 28.452 28.738 -0.089 0.000 0.918 282 Q HN 0.453 nan 8.270 nan 0.000 0.444 283 A N 0.543 123.317 122.820 -0.076 0.000 1.948 283 A HA -0.237 4.083 4.320 0.000 0.000 0.220 283 A C 2.060 179.617 177.584 -0.045 0.000 1.177 283 A CA 1.719 53.725 52.037 -0.051 0.000 0.636 283 A CB -0.504 18.472 19.000 -0.040 0.000 0.815 283 A HN 0.433 nan 8.150 nan 0.000 0.449 284 R N -0.824 119.643 120.500 -0.055 0.000 2.148 284 R HA 0.048 4.388 4.340 0.000 0.000 0.227 284 R C 1.708 177.984 176.300 -0.040 0.000 1.103 284 R CA 1.357 57.430 56.100 -0.045 0.000 0.983 284 R CB -0.277 29.992 30.300 -0.052 0.000 0.874 284 R HN 0.620 nan 8.270 nan 0.000 0.451 285 I N -0.981 119.561 120.570 -0.047 0.000 2.499 285 I HA -0.003 4.167 4.170 0.000 0.000 0.243 285 I C 0.176 176.275 176.117 -0.031 0.000 1.085 285 I CA 0.514 61.791 61.300 -0.038 0.000 1.422 285 I CB 0.354 38.328 38.000 -0.043 0.000 1.165 285 I HN -0.010 nan 8.210 nan 0.000 0.440 286 D N 0.512 120.892 120.400 -0.033 0.000 2.362 286 D HA 0.024 4.664 4.640 0.000 0.000 0.232 286 D C -0.511 175.772 176.300 -0.029 0.000 1.329 286 D CA -0.305 53.679 54.000 -0.027 0.000 0.944 286 D CB 0.508 41.294 40.800 -0.024 0.000 1.471 286 D HN 0.168 nan 8.370 nan 0.000 0.533 287 D N 1.899 122.283 120.400 -0.027 0.000 2.363 287 D HA -0.051 4.589 4.640 0.000 0.000 0.226 287 D C 0.776 177.062 176.300 -0.023 0.000 1.020 287 D CA 0.388 54.371 54.000 -0.027 0.000 0.892 287 D CB 0.222 41.008 40.800 -0.023 0.000 0.900 287 D HN 0.351 nan 8.370 nan 0.000 0.531 288 K N -0.084 120.304 120.400 -0.021 0.000 2.361 288 K HA 0.304 4.624 4.320 0.000 0.000 0.194 288 K C 0.943 177.532 176.600 -0.019 0.000 1.032 288 K CA 0.111 56.387 56.287 -0.018 0.000 1.048 288 K CB 0.550 33.040 32.500 -0.015 0.000 0.842 288 K HN 0.141 nan 8.250 nan 0.000 0.526 289 A N 2.132 124.939 122.820 -0.021 0.000 2.507 289 A HA 0.050 4.370 4.320 0.000 0.000 0.235 289 A C 0.031 177.602 177.584 -0.022 0.000 1.070 289 A CA 0.147 52.171 52.037 -0.021 0.000 0.768 289 A CB 0.288 19.273 19.000 -0.023 0.000 1.011 289 A HN -0.026 nan 8.150 nan 0.000 0.502 290 K N 1.315 121.704 120.400 -0.019 0.000 2.118 290 K HA 0.264 4.584 4.320 0.000 0.000 0.264 290 K C 1.333 177.922 176.600 -0.020 0.000 1.000 290 K CA -0.735 55.541 56.287 -0.018 0.000 0.929 290 K CB 0.762 33.254 32.500 -0.014 0.000 1.021 290 K HN 0.561 nan 8.250 nan 0.000 0.463 291 I N 1.281 121.839 120.570 -0.020 0.000 2.248 291 I HA -0.325 3.845 4.170 0.000 0.000 0.248 291 I C 2.153 178.258 176.117 -0.019 0.000 1.107 291 I CA 1.654 62.942 61.300 -0.019 0.000 1.373 291 I CB -1.456 36.536 38.000 -0.014 0.000 1.055 291 I HN 0.595 nan 8.210 nan 0.000 0.418 292 S N 0.634 116.325 115.700 -0.015 0.000 2.420 292 S HA -0.219 4.251 4.470 0.000 0.000 0.237 292 S C 1.977 176.566 174.600 -0.018 0.000 1.023 292 S CA 1.801 59.992 58.200 -0.014 0.000 0.991 292 S CB -1.338 61.857 63.200 -0.008 0.000 0.792 292 S HN 0.674 nan 8.310 nan 0.000 0.488 293 T N 0.759 115.302 114.554 -0.019 0.000 2.995 293 T HA 0.188 4.538 4.350 0.000 0.000 0.269 293 T C 0.998 175.684 174.700 -0.024 0.000 1.091 293 T CA 0.487 62.576 62.100 -0.019 0.000 1.128 293 T CB -0.926 67.931 68.868 -0.019 0.000 0.891 293 T HN 0.749 nan 8.240 nan 0.000 0.492 297 D N 1.163 121.597 120.400 0.056 0.000 2.368 297 D HA 0.397 5.037 4.640 0.000 0.000 0.240 297 D C 0.516 176.939 176.300 0.205 0.000 1.169 297 D CA 0.151 54.221 54.000 0.117 0.000 0.906 297 D CB 0.600 41.459 40.800 0.097 0.000 1.187 297 D HN 0.406 nan 8.370 nan 0.000 0.435 298 I N -2.066 118.582 120.570 0.131 0.000 3.264 298 I HA 0.643 4.813 4.170 0.000 0.000 0.309 298 I C -0.711 175.400 176.117 -0.009 0.000 1.099 298 I CA -1.214 60.132 61.300 0.078 0.000 0.989 298 I CB 1.399 39.439 38.000 0.068 0.000 1.250 298 I HN 0.088 nan 8.210 nan 0.000 0.478 299 V N 1.330 121.196 119.914 -0.082 0.000 2.680 299 V HA 0.792 4.912 4.120 0.000 0.000 0.309 299 V C -0.368 175.640 176.094 -0.142 0.000 1.052 299 V CA -0.059 62.120 62.300 -0.203 0.000 0.908 299 V CB 2.099 33.689 31.823 -0.388 0.000 1.001 299 V HN 1.112 nan 8.190 nan 0.000 0.431 300 S N 5.641 121.257 115.700 -0.139 0.000 2.549 300 S HA 0.899 5.369 4.470 0.000 0.000 0.297 300 S C -0.625 173.921 174.600 -0.089 0.000 1.115 300 S CA -0.269 57.880 58.200 -0.085 0.000 1.059 300 S CB 1.619 64.788 63.200 -0.051 0.000 1.046 300 S HN 1.793 nan 8.310 nan 0.000 0.506 301 V N -1.913 117.963 119.914 -0.063 0.000 3.049 301 V HA 0.812 4.932 4.120 0.000 0.000 0.309 301 V C -3.280 172.791 176.094 -0.039 0.000 1.148 301 V CA -2.728 59.540 62.300 -0.053 0.000 0.990 301 V CB 1.486 33.277 31.823 -0.054 0.000 1.039 301 V HN 0.747 nan 8.190 nan 0.000 0.430 302 P HA 0.381 nan 4.420 nan 0.000 0.274 302 P C 0.503 177.784 177.300 -0.032 0.000 1.231 302 P CA -0.071 63.009 63.100 -0.033 0.000 0.790 302 P CB 0.745 32.425 31.700 -0.034 0.000 0.951 303 E N 0.426 120.608 120.200 -0.029 0.000 2.219 303 E HA -0.220 4.131 4.350 0.000 0.000 0.198 303 E C 0.665 177.248 176.600 -0.029 0.000 0.998 303 E CA 1.353 57.737 56.400 -0.026 0.000 0.818 303 E CB -0.288 29.399 29.700 -0.022 0.000 0.741 303 E HN 0.632 nan 8.360 nan 0.000 0.477 307 V N 3.007 122.891 119.914 -0.050 0.000 2.250 307 V HA -0.233 3.887 4.120 0.000 0.000 0.253 307 V C -1.170 174.905 176.094 -0.031 0.000 1.065 307 V CA 2.166 64.441 62.300 -0.042 0.000 1.039 307 V CB -0.934 30.859 31.823 -0.050 0.000 0.647 307 V HN 0.741 nan 8.190 nan 0.000 0.446 308 P HA -0.104 nan 4.420 nan 0.000 0.218 308 P C 1.098 178.391 177.300 -0.011 0.000 1.148 308 P CA 1.401 64.489 63.100 -0.019 0.000 0.822 308 P CB -0.083 31.603 31.700 -0.024 0.000 0.784 309 D N -0.677 119.713 120.400 -0.016 0.000 2.178 309 D HA -0.068 4.572 4.640 0.000 0.000 0.202 309 D C 1.272 177.569 176.300 -0.006 0.000 0.974 309 D CA 0.539 54.534 54.000 -0.008 0.000 0.841 309 D CB -0.697 40.095 40.800 -0.013 0.000 0.953 309 D HN 0.104 nan 8.370 nan 0.000 0.478 316 A N 0.658 123.518 122.820 0.065 0.000 1.969 316 A HA 0.044 4.364 4.320 0.000 0.000 0.218 316 A C 1.485 179.036 177.584 -0.054 0.000 1.169 316 A CA 2.048 54.086 52.037 0.002 0.000 0.635 316 A CB -0.883 18.110 19.000 -0.011 0.000 0.810 316 A HN 0.737 nan 8.150 nan 0.000 0.445 317 H N -1.581 117.489 119.070 0.001 0.000 2.553 317 H HA 0.257 4.813 4.556 0.000 0.000 0.265 317 H C 0.098 175.431 175.328 0.009 0.000 0.964 317 H CA 0.402 56.454 56.048 0.006 0.000 1.156 317 H CB 0.140 29.906 29.762 0.007 0.000 1.411 317 H HN 0.461 nan 8.280 nan 0.000 0.558 318 R N -0.175 120.387 120.500 0.102 0.000 3.267 318 R HA -0.118 4.222 4.340 0.000 0.000 0.254 318 R C -0.901 175.436 176.300 0.062 0.000 0.993 318 R CA 0.583 56.718 56.100 0.058 0.000 0.670 318 R CB -2.385 27.937 30.300 0.038 0.000 1.125 318 R HN 0.226 nan 8.270 nan 0.000 0.434 319 V N -2.168 117.777 119.914 0.052 0.000 2.864 319 V HA 0.903 5.023 4.120 0.000 0.000 0.314 319 V C -1.726 174.325 176.094 -0.072 0.000 1.073 319 V CA -1.815 60.497 62.300 0.020 0.000 0.956 319 V CB 2.107 33.951 31.823 0.035 0.000 1.023 319 V HN 0.065 nan 8.190 nan 0.000 0.435 323 I N 1.876 122.414 120.570 -0.054 0.000 2.339 323 I HA 0.420 4.590 4.170 0.000 0.000 0.290 323 I C 0.085 176.181 176.117 -0.034 0.000 0.994 323 I CA -0.487 60.792 61.300 -0.036 0.000 1.191 323 I CB 1.712 39.701 38.000 -0.019 0.000 1.343 323 I HN 0.382 nan 8.210 nan 0.000 0.458 324 V N 7.584 127.481 119.914 -0.028 0.000 2.408 324 V HA 0.343 4.463 4.120 0.000 0.000 0.267 324 V C 0.284 176.370 176.094 -0.013 0.000 1.047 324 V CA -0.370 61.915 62.300 -0.024 0.000 0.937 324 V CB 0.099 31.908 31.823 -0.023 0.000 0.999 324 V HN 0.447 nan 8.190 nan 0.000 0.472 325 I N 3.801 124.363 120.570 -0.013 0.000 2.460 325 I HA 0.536 4.706 4.170 0.000 0.000 0.298 325 I C 0.129 176.246 176.117 -0.000 0.000 0.989 325 I CA -0.911 60.388 61.300 -0.001 0.000 1.173 325 I CB 1.538 39.534 38.000 -0.006 0.000 1.338 325 I HN 0.633 nan 8.210 nan 0.000 0.456 326 D N 3.223 123.637 120.400 0.023 0.000 2.447 326 D HA 0.042 4.682 4.640 0.000 0.000 0.265 326 D C 0.867 177.143 176.300 -0.041 0.000 1.250 326 D CA -0.510 53.502 54.000 0.020 0.000 1.046 326 D CB 0.444 41.305 40.800 0.102 0.000 1.095 326 D HN 0.746 nan 8.370 nan 0.000 0.555 327 E N -1.021 119.083 120.200 -0.159 0.000 2.204 327 E HA -0.248 4.102 4.350 0.000 0.000 0.195 327 E C 1.275 177.654 176.600 -0.368 0.000 0.990 327 E CA 1.143 57.346 56.400 -0.329 0.000 0.821 327 E CB -0.707 28.678 29.700 -0.524 0.000 0.750 327 E HN 0.581 nan 8.360 nan 0.000 0.477 328 Y N 0.393 120.690 120.300 -0.004 0.000 2.490 328 Y HA 0.279 4.829 4.550 0.000 0.000 0.281 328 Y C 1.691 177.589 175.900 -0.003 0.000 1.174 328 Y CA 0.187 58.285 58.100 -0.003 0.000 1.295 328 Y CB 0.552 39.010 38.460 -0.002 0.000 1.062 328 Y HN 0.203 nan 8.280 nan 0.000 0.522 329 G N 0.144 109.002 108.800 0.098 0.000 2.143 329 G HA2 -0.236 3.724 3.960 0.000 0.000 0.248 329 G HA3 -0.236 3.724 3.960 0.000 0.000 0.248 329 G C 0.724 175.668 174.900 0.074 0.000 0.991 329 G CA -0.070 45.069 45.100 0.065 0.000 0.689 329 G HN 0.731 nan 8.290 nan 0.000 0.522 330 G N -1.132 107.732 108.800 0.107 0.000 2.588 330 G HA2 0.536 4.496 3.960 0.000 0.000 0.278 330 G HA3 0.536 4.496 3.960 0.000 0.000 0.278 330 G C 0.046 174.976 174.900 0.051 0.000 1.307 330 G CA 0.493 45.637 45.100 0.073 0.000 1.016 330 G HN 0.594 nan 8.290 nan 0.000 0.503 331 T N 0.352 114.927 114.554 0.035 0.000 2.753 331 T HA 0.351 4.701 4.350 0.000 0.000 0.297 331 T C 1.235 175.947 174.700 0.020 0.000 0.981 331 T CA -0.361 61.752 62.100 0.022 0.000 0.956 331 T CB 1.415 70.293 68.868 0.016 0.000 0.936 331 T HN 0.338 nan 8.240 nan 0.000 0.463 332 S N 2.327 118.036 115.700 0.016 0.000 2.425 332 S HA 0.383 4.853 4.470 0.000 0.000 0.225 332 S C 1.236 175.836 174.600 0.001 0.000 1.024 332 S CA 0.371 58.578 58.200 0.012 0.000 0.951 332 S CB 0.111 63.317 63.200 0.009 0.000 0.796 332 S HN 1.019 nan 8.310 nan 0.000 0.498 333 G N 0.566 109.362 108.800 -0.006 0.000 2.317 333 G HA2 0.417 4.377 3.960 0.000 0.000 0.293 333 G HA3 0.417 4.377 3.960 0.000 0.000 0.293 333 G C -1.765 173.120 174.900 -0.025 0.000 1.287 333 G CA -0.560 44.531 45.100 -0.016 0.000 0.850 333 G HN 0.395 nan 8.290 nan 0.000 0.515 334 I N -2.360 118.188 120.570 -0.037 0.000 3.002 334 I HA 0.912 5.082 4.170 0.000 0.000 0.310 334 I C -1.125 174.962 176.117 -0.051 0.000 1.087 334 I CA -1.606 59.665 61.300 -0.048 0.000 1.017 334 I CB 2.423 40.386 38.000 -0.062 0.000 1.226 334 I HN 0.501 nan 8.210 nan 0.000 0.443 335 I N 2.317 122.852 120.570 -0.059 0.000 2.619 335 I HA 0.547 4.717 4.170 0.000 0.000 0.292 335 I C -0.416 175.659 176.117 -0.071 0.000 1.100 335 I CA -0.233 61.036 61.300 -0.053 0.000 1.043 335 I CB 2.511 40.486 38.000 -0.041 0.000 1.239 335 I HN 0.892 nan 8.210 nan 0.000 0.420 336 T N -0.880 113.638 114.554 -0.060 0.000 2.865 336 T HA 0.285 4.635 4.350 0.000 0.000 0.294 336 T C 0.486 175.172 174.700 -0.024 0.000 1.119 336 T CA -0.587 61.471 62.100 -0.071 0.000 1.007 336 T CB 1.640 70.445 68.868 -0.105 0.000 1.225 336 T HN 0.641 nan 8.240 nan 0.000 0.515 337 D N 1.372 121.758 120.400 -0.023 0.000 2.157 337 D HA -0.346 4.294 4.640 0.000 0.000 0.191 337 D C 1.705 178.048 176.300 0.072 0.000 1.004 337 D CA 2.281 56.297 54.000 0.026 0.000 0.854 337 D CB -0.532 40.272 40.800 0.005 0.000 0.936 337 D HN 0.890 nan 8.370 nan 0.000 0.446 338 K N 0.511 120.938 120.400 0.044 0.000 2.160 338 K HA -0.222 4.098 4.320 0.000 0.000 0.206 338 K C 1.288 177.962 176.600 0.123 0.000 1.047 338 K CA 1.802 58.139 56.287 0.083 0.000 0.930 338 K CB -0.275 32.257 32.500 0.054 0.000 0.720 338 K HN 0.127 nan 8.250 nan 0.000 0.450 339 D N 0.989 121.435 120.400 0.077 0.000 2.183 339 D HA -0.082 4.559 4.640 0.000 0.000 0.203 339 D C 2.142 178.489 176.300 0.079 0.000 0.969 339 D CA 0.910 54.950 54.000 0.067 0.000 0.842 339 D CB -0.021 40.794 40.800 0.025 0.000 0.957 339 D HN 0.103 nan 8.370 nan 0.000 0.484 340 V N 0.680 120.649 119.914 0.092 0.000 2.358 340 V HA -0.255 3.866 4.120 0.000 0.000 0.246 340 V C 2.162 178.351 176.094 0.158 0.000 1.047 340 V CA 1.242 63.600 62.300 0.096 0.000 1.035 340 V CB -0.543 31.339 31.823 0.099 0.000 0.658 340 V HN 0.157 nan 8.190 nan 0.000 0.452 341 Y N 0.861 121.236 120.300 0.125 0.000 2.483 341 Y HA -0.167 4.383 4.550 0.000 0.000 0.291 341 Y C 2.400 178.441 175.900 0.235 0.000 1.143 341 Y CA 1.584 59.833 58.100 0.248 0.000 1.289 341 Y CB 0.043 38.627 38.460 0.207 0.000 0.983 341 Y HN 0.410 nan 8.280 nan 0.000 0.556 342 E N -0.655 119.663 120.200 0.197 0.000 2.112 342 E HA -0.183 4.167 4.350 0.000 0.000 0.190 342 E C 1.829 178.435 176.600 0.011 0.000 0.979 342 E CA 1.011 57.479 56.400 0.114 0.000 0.814 342 E CB 0.021 29.783 29.700 0.103 0.000 0.762 342 E HN 0.336 nan 8.360 nan 0.000 0.460 343 E N 0.863 121.049 120.200 -0.024 0.000 2.106 343 E HA -0.076 4.274 4.350 0.000 0.000 0.192 343 E C 1.870 178.359 176.600 -0.184 0.000 0.984 343 E CA 0.746 57.098 56.400 -0.080 0.000 0.806 343 E CB 0.049 29.706 29.700 -0.071 0.000 0.750 343 E HN 0.175 nan 8.360 nan 0.000 0.458 344 L N -1.206 119.828 121.223 -0.315 0.000 2.341 344 L HA 0.051 4.391 4.340 0.000 0.000 0.214 344 L C 0.391 176.616 176.870 -1.076 0.000 1.115 344 L CA 0.441 54.861 54.840 -0.700 0.000 0.820 344 L CB 0.140 41.672 42.059 -0.880 0.000 0.944 344 L HN 0.105 nan 8.230 nan 0.000 0.452 345 F N -0.729 119.090 119.950 -0.218 0.000 2.856 345 F HA 0.408 4.935 4.527 0.000 0.000 0.333 345 F C 1.248 176.979 175.800 -0.114 0.000 1.200 345 F CA -0.425 57.433 58.000 -0.236 0.000 1.128 345 F CB -0.296 38.356 39.000 -0.579 0.000 1.172 345 F HN -0.009 nan 8.300 nan 0.000 0.511 346 G N 0.000 108.823 108.800 0.038 0.000 5.446 346 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 346 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 346 G CA 0.000 45.133 45.100 0.055 0.000 0.502 346 G HN 0.000 nan 8.290 nan 0.000 0.925