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_B 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 0.000 177.623 177.584 0.065 0.000 1.274 211 A CA 0.000 52.066 52.037 0.049 0.000 0.836 211 A CB 0.000 19.023 19.000 0.039 0.000 0.831 212 N N -0.453 118.288 118.700 0.069 0.000 2.432 212 N HA 0.599 5.339 4.740 0.000 0.000 0.292 212 N C -0.136 175.445 175.510 0.119 0.000 1.193 212 N CA -0.687 52.421 53.050 0.098 0.000 0.878 212 N CB 0.390 38.932 38.487 0.092 0.000 1.252 212 N HN 0.289 nan 8.380 nan 0.000 0.520 216 R N 0.154 120.631 120.500 -0.039 0.000 2.115 216 R HA 0.205 4.545 4.340 0.000 0.000 0.226 216 R C 1.910 178.139 176.300 -0.117 0.000 1.100 216 R CA 1.258 57.332 56.100 -0.044 0.000 0.980 216 R CB -0.043 30.258 30.300 0.003 0.000 0.875 216 R HN 0.325 nan 8.270 nan 0.000 0.445 217 A N 0.475 123.101 122.820 -0.323 0.000 1.897 217 A HA -0.104 4.216 4.320 0.000 0.000 0.215 217 A C 1.780 179.223 177.584 -0.235 0.000 1.181 217 A CA 0.875 52.684 52.037 -0.380 0.000 0.620 217 A CB -0.505 18.041 19.000 -0.756 0.000 0.821 217 A HN 0.148 nan 8.150 nan 0.000 0.443 218 F N 0.769 120.604 119.950 -0.193 0.000 2.065 218 F HA -0.135 4.392 4.527 0.000 0.000 0.298 218 F C 1.589 177.339 175.800 -0.084 0.000 1.112 218 F CA 1.492 59.420 58.000 -0.119 0.000 1.212 218 F CB -0.675 38.264 39.000 -0.101 0.000 0.975 218 F HN 0.280 nan 8.300 nan 0.000 0.476 222 D N 0.450 120.858 120.400 0.013 0.000 2.360 222 D HA 0.143 4.783 4.640 0.000 0.000 0.210 222 D C -0.175 176.127 176.300 0.004 0.000 1.047 222 D CA 0.378 54.386 54.000 0.014 0.000 0.854 222 D CB 0.554 41.369 40.800 0.025 0.000 0.936 222 D HN 0.328 nan 8.370 nan 0.000 0.514 223 K N 0.380 120.780 120.400 0.001 0.000 2.098 223 K HA 0.395 4.715 4.320 0.000 0.000 0.257 223 K C -0.243 176.352 176.600 -0.009 0.000 0.999 223 K CA -0.465 55.820 56.287 -0.003 0.000 0.924 223 K CB 2.463 34.961 32.500 -0.002 0.000 1.028 223 K HN -0.228 nan 8.250 nan 0.000 0.466 224 V N 1.297 121.205 119.914 -0.010 0.000 2.975 224 V HA 0.231 4.351 4.120 0.000 0.000 0.318 224 V C 0.965 177.048 176.094 -0.018 0.000 1.077 224 V CA 0.089 62.381 62.300 -0.014 0.000 1.000 224 V CB 1.665 33.480 31.823 -0.012 0.000 1.066 224 V HN 0.987 nan 8.190 nan 0.000 0.452 225 A N 2.142 124.949 122.820 -0.022 0.000 1.997 225 A HA -0.183 4.137 4.320 0.000 0.000 0.221 225 A C 2.220 179.789 177.584 -0.025 0.000 1.172 225 A CA 2.801 54.821 52.037 -0.028 0.000 0.645 225 A CB -0.716 18.265 19.000 -0.032 0.000 0.813 225 A HN 1.272 nan 8.150 nan 0.000 0.454 226 S N -0.823 114.866 115.700 -0.019 0.000 2.470 226 S HA -0.061 4.409 4.470 0.000 0.000 0.225 226 S C 1.174 175.767 174.600 -0.011 0.000 1.006 226 S CA 0.872 59.063 58.200 -0.015 0.000 0.934 226 S CB -0.265 62.929 63.200 -0.010 0.000 0.778 226 S HN 0.483 nan 8.310 nan 0.000 0.517 227 D N 1.174 121.568 120.400 -0.010 0.000 2.264 227 D HA 0.121 4.762 4.640 0.000 0.000 0.208 227 D C 0.803 177.099 176.300 -0.006 0.000 0.966 227 D CA 0.507 54.503 54.000 -0.006 0.000 0.864 227 D CB -0.001 40.796 40.800 -0.004 0.000 0.933 227 D HN 0.351 nan 8.370 nan 0.000 0.499 231 D N 3.718 124.101 120.400 -0.028 0.000 2.344 231 D HA 0.309 4.949 4.640 0.000 0.000 0.244 231 D C 1.210 177.498 176.300 -0.018 0.000 1.134 231 D CA -0.492 53.497 54.000 -0.018 0.000 0.930 231 D CB 1.037 41.833 40.800 -0.007 0.000 1.175 231 D HN 0.486 nan 8.370 nan 0.000 0.437 232 R N -0.114 120.379 120.500 -0.010 0.000 2.133 232 R HA -0.210 4.130 4.340 0.000 0.000 0.247 232 R C 1.712 178.011 176.300 -0.002 0.000 1.151 232 R CA 2.164 58.261 56.100 -0.006 0.000 0.971 232 R CB -0.723 29.579 30.300 0.003 0.000 0.866 232 R HN 0.804 nan 8.270 nan 0.000 0.447 233 T N -2.352 112.203 114.554 0.002 0.000 2.995 233 T HA 0.061 4.411 4.350 0.000 0.000 0.269 233 T C 1.020 175.727 174.700 0.011 0.000 1.091 233 T CA 0.621 62.727 62.100 0.009 0.000 1.128 233 T CB 0.109 68.984 68.868 0.011 0.000 0.891 233 T HN 0.023 nan 8.240 nan 0.000 0.492 237 V N 1.041 121.086 119.914 0.217 0.000 2.960 237 V HA 1.034 5.154 4.120 0.000 0.000 0.315 237 V C -0.186 175.983 176.094 0.124 0.000 1.087 237 V CA -0.805 61.611 62.300 0.192 0.000 0.982 237 V CB 1.633 33.520 31.823 0.105 0.000 1.039 237 V HN 0.918 nan 8.190 nan 0.000 0.437 238 V N -0.513 119.457 119.914 0.092 0.000 2.919 238 V HA 0.755 4.875 4.120 0.000 0.000 0.316 238 V C -0.590 175.520 176.094 0.027 0.000 1.077 238 V CA -0.461 61.840 62.300 0.003 0.000 0.977 238 V CB 1.584 33.370 31.823 -0.061 0.000 1.039 238 V HN 1.053 nan 8.190 nan 0.000 0.441 239 D N 0.976 121.380 120.400 0.007 0.000 2.229 239 D HA 0.368 5.008 4.640 0.000 0.000 0.249 239 D C 0.654 176.958 176.300 0.007 0.000 1.027 239 D CA -0.030 53.977 54.000 0.012 0.000 0.923 239 D CB 2.143 42.947 40.800 0.006 0.000 1.174 239 D HN 0.487 nan 8.370 nan 0.000 0.443 240 V N 2.260 122.181 119.914 0.011 0.000 2.867 240 V HA -0.109 4.011 4.120 0.000 0.000 0.260 240 V C 0.415 176.508 176.094 -0.001 0.000 1.099 240 V CA 1.769 64.073 62.300 0.006 0.000 1.122 240 V CB -0.248 31.581 31.823 0.009 0.000 0.708 240 V HN 0.541 nan 8.190 nan 0.000 0.490 241 D N -0.394 120.004 120.400 -0.002 0.000 2.402 241 D HA 0.177 4.817 4.640 0.000 0.000 0.216 241 D C 0.565 176.859 176.300 -0.010 0.000 1.128 241 D CA 0.012 54.009 54.000 -0.005 0.000 0.833 241 D CB 0.431 41.230 40.800 -0.003 0.000 0.971 241 D HN 0.601 nan 8.370 nan 0.000 0.503 242 E N 0.611 120.804 120.200 -0.013 0.000 2.318 242 E HA 0.211 4.561 4.350 0.000 0.000 0.265 242 E C 0.455 177.041 176.600 -0.024 0.000 1.069 242 E CA -0.266 56.122 56.400 -0.020 0.000 0.893 242 E CB 1.138 30.821 29.700 -0.027 0.000 1.076 242 E HN 0.032 nan 8.360 nan 0.000 0.414 243 T N -0.682 113.857 114.554 -0.026 0.000 2.882 243 T HA 0.158 4.508 4.350 0.000 0.000 0.287 243 T C 1.534 176.213 174.700 -0.035 0.000 1.014 243 T CA -0.867 61.217 62.100 -0.027 0.000 1.049 243 T CB 0.569 69.423 68.868 -0.024 0.000 1.001 243 T HN 0.261 nan 8.240 nan 0.000 0.525 244 I N 1.321 121.870 120.570 -0.035 0.000 2.194 244 I HA -0.223 3.947 4.170 0.000 0.000 0.246 244 I C 2.973 179.067 176.117 -0.038 0.000 1.093 244 I CA 1.948 63.223 61.300 -0.041 0.000 1.355 244 I CB -2.206 35.768 38.000 -0.044 0.000 1.046 244 I HN 0.912 nan 8.210 nan 0.000 0.413 245 A N 0.751 123.553 122.820 -0.031 0.000 1.892 245 A HA -0.259 4.061 4.320 0.000 0.000 0.218 245 A C 2.028 179.595 177.584 -0.027 0.000 1.188 245 A CA 2.249 54.271 52.037 -0.025 0.000 0.631 245 A CB -0.735 18.253 19.000 -0.021 0.000 0.822 245 A HN 0.391 nan 8.150 nan 0.000 0.447 246 D N -0.057 120.322 120.400 -0.035 0.000 2.104 246 D HA -0.103 4.538 4.640 0.000 0.000 0.194 246 D C 2.262 178.520 176.300 -0.070 0.000 0.994 246 D CA 1.747 55.720 54.000 -0.045 0.000 0.830 246 D CB -0.542 40.230 40.800 -0.047 0.000 0.959 246 D HN 0.446 nan 8.370 nan 0.000 0.452 247 A N 0.598 123.370 122.820 -0.081 0.000 1.902 247 A HA -0.130 4.191 4.320 0.000 0.000 0.217 247 A C 2.175 179.714 177.584 -0.076 0.000 1.181 247 A CA 1.008 52.968 52.037 -0.130 0.000 0.623 247 A CB -0.710 18.228 19.000 -0.103 0.000 0.818 247 A HN 0.242 nan 8.150 nan 0.000 0.443 248 L N -0.108 121.106 121.223 -0.015 0.000 2.017 248 L HA -0.117 4.223 4.340 0.000 0.000 0.208 248 L C 2.271 179.183 176.870 0.071 0.000 1.073 248 L CA 1.696 56.573 54.840 0.062 0.000 0.745 248 L CB -0.466 41.614 42.059 0.036 0.000 0.894 248 L HN 0.406 nan 8.230 nan 0.000 0.432 249 L N -1.396 119.834 121.223 0.011 0.000 2.083 249 L HA -0.216 4.124 4.340 0.000 0.000 0.209 249 L C 2.480 179.344 176.870 -0.010 0.000 1.083 249 L CA 0.860 55.699 54.840 -0.001 0.000 0.752 249 L CB -0.643 41.407 42.059 -0.015 0.000 0.899 249 L HN 0.357 nan 8.230 nan 0.000 0.433 250 L N -0.680 120.514 121.223 -0.047 0.000 1.994 250 L HA -0.265 4.075 4.340 0.000 0.000 0.208 250 L C 2.505 179.400 176.870 0.041 0.000 1.071 250 L CA 1.802 56.596 54.840 -0.077 0.000 0.745 250 L CB -0.896 40.987 42.059 -0.294 0.000 0.892 250 L HN 0.203 nan 8.230 nan 0.000 0.431 251 Y N -0.229 120.047 120.300 -0.040 0.000 2.151 251 Y HA -0.269 4.281 4.550 0.000 0.000 0.284 251 Y C 2.241 178.214 175.900 0.122 0.000 1.166 251 Y CA 1.973 60.189 58.100 0.193 0.000 1.163 251 Y CB -0.541 38.028 38.460 0.182 0.000 0.974 251 Y HN 0.202 nan 8.280 nan 0.000 0.511 252 L N -0.017 121.122 121.223 -0.140 0.000 2.191 252 L HA -0.160 4.181 4.340 0.000 0.000 0.212 252 L C 2.338 179.099 176.870 -0.182 0.000 1.103 252 L CA 1.732 56.426 54.840 -0.242 0.000 0.769 252 L CB -0.370 41.641 42.059 -0.080 0.000 0.908 252 L HN 0.224 nan 8.230 nan 0.000 0.438 253 E N -0.024 120.123 120.200 -0.089 0.000 2.190 253 E HA -0.109 4.241 4.350 0.000 0.000 0.191 253 E C 1.676 178.240 176.600 -0.060 0.000 0.978 253 E CA 0.946 57.313 56.400 -0.055 0.000 0.839 253 E CB 0.343 30.037 29.700 -0.010 0.000 0.787 253 E HN 0.415 nan 8.360 nan 0.000 0.473 254 E N -0.904 119.277 120.200 -0.033 0.000 2.474 254 E HA 0.069 4.419 4.350 0.000 0.000 0.215 254 E C 0.537 176.939 176.600 -0.329 0.000 0.867 254 E CA 0.505 56.863 56.400 -0.071 0.000 1.135 254 E CB 0.705 30.556 29.700 0.251 0.000 1.147 254 E HN 0.188 nan 8.360 nan 0.000 0.534 255 Q N -0.695 118.987 119.800 -0.197 0.000 2.404 255 Q HA -0.207 4.134 4.340 0.000 0.000 0.151 255 Q C -0.781 175.200 176.000 -0.031 0.000 0.589 255 Q CA 0.547 56.184 55.803 -0.278 0.000 1.298 255 Q CB -1.505 27.046 28.738 -0.311 0.000 1.175 255 Q HN 0.254 nan 8.270 nan 0.000 1.025 256 Y N 1.267 121.632 120.300 0.109 0.000 2.683 256 Y HA -0.006 4.544 4.550 0.000 0.000 0.340 256 Y C 1.809 177.763 175.900 0.090 0.000 1.245 256 Y CA 0.851 58.906 58.100 -0.074 0.000 1.485 256 Y CB 0.473 38.635 38.460 -0.497 0.000 1.328 256 Y HN 0.241 nan 8.280 nan 0.000 0.603 257 S N 1.018 116.856 115.700 0.229 0.000 2.528 257 S HA 0.267 4.737 4.470 0.000 0.000 0.219 257 S C 0.290 175.057 174.600 0.278 0.000 0.985 257 S CA -0.206 58.151 58.200 0.261 0.000 0.914 257 S CB 0.093 63.458 63.200 0.276 0.000 0.776 257 S HN 0.642 nan 8.310 nan 0.000 0.526 258 R N -0.139 120.416 120.500 0.092 0.000 2.564 258 R HA 0.569 4.909 4.340 0.000 0.000 0.284 258 R C -2.004 174.225 176.300 -0.118 0.000 1.031 258 R CA -0.448 55.755 56.100 0.171 0.000 0.904 258 R CB 1.471 31.817 30.300 0.078 0.000 1.199 258 R HN 0.177 nan 8.270 nan 0.000 0.443 259 F N 2.428 122.528 119.950 0.250 0.000 2.482 259 F HA 0.416 4.943 4.527 0.000 0.000 0.331 259 F C -1.968 173.930 175.800 0.163 0.000 1.115 259 F CA -2.706 55.389 58.000 0.158 0.000 0.955 259 F CB 1.911 41.002 39.000 0.152 0.000 1.136 259 F HN 0.212 nan 8.300 nan 0.000 0.452 260 P HA 0.046 nan 4.420 nan 0.000 0.267 260 P C -0.717 176.695 177.300 0.186 0.000 1.205 260 P CA 0.026 63.235 63.100 0.182 0.000 0.765 260 P CB 0.644 32.401 31.700 0.095 0.000 0.828 261 V N 4.267 124.271 119.914 0.151 0.000 2.383 261 V HA 0.234 4.354 4.120 0.000 0.000 0.275 261 V C 0.873 177.009 176.094 0.070 0.000 1.036 261 V CA -0.217 62.144 62.300 0.102 0.000 0.889 261 V CB 0.907 32.776 31.823 0.077 0.000 0.985 261 V HN 0.624 nan 8.190 nan 0.000 0.459 262 T N 2.910 117.498 114.554 0.056 0.000 2.874 262 T HA 0.760 5.111 4.350 0.000 0.000 0.281 262 T C 0.036 174.754 174.700 0.030 0.000 0.994 262 T CA -0.354 61.770 62.100 0.041 0.000 1.015 262 T CB 1.668 70.557 68.868 0.036 0.000 1.028 262 T HN 0.894 nan 8.240 nan 0.000 0.523 263 A N 1.229 124.063 122.820 0.024 0.000 2.312 263 A HA 0.589 4.909 4.320 0.000 0.000 0.328 263 A C 0.432 178.025 177.584 0.015 0.000 1.158 263 A CA -0.658 51.390 52.037 0.018 0.000 0.821 263 A CB -0.116 18.894 19.000 0.017 0.000 1.170 263 A HN 0.928 nan 8.150 nan 0.000 0.490 264 D N 1.059 121.466 120.400 0.011 0.000 2.882 264 D HA -0.191 4.450 4.640 0.000 0.000 0.229 264 D C 0.120 176.426 176.300 0.009 0.000 1.167 264 D CA 1.554 55.560 54.000 0.009 0.000 0.759 264 D CB -1.205 39.600 40.800 0.008 0.000 1.088 264 D HN 0.756 nan 8.370 nan 0.000 0.425 265 N N -0.172 118.535 118.700 0.012 0.000 2.725 265 N HA -0.190 4.550 4.740 0.000 0.000 0.249 265 N C -0.745 174.774 175.510 0.015 0.000 1.103 265 N CA 1.361 54.419 53.050 0.013 0.000 0.707 265 N CB -0.550 37.943 38.487 0.009 0.000 1.043 265 N HN 0.487 nan 8.380 nan 0.000 0.553 266 D N 0.443 120.853 120.400 0.016 0.000 2.303 266 D HA 0.240 4.880 4.640 0.000 0.000 0.236 266 D C 0.971 177.282 176.300 0.020 0.000 1.068 266 D CA -0.374 53.635 54.000 0.015 0.000 0.830 266 D CB 0.895 41.703 40.800 0.012 0.000 1.109 266 D HN 0.033 nan 8.370 nan 0.000 0.496 267 K N 1.598 122.009 120.400 0.019 0.000 2.280 267 K HA -0.062 4.259 4.320 0.000 0.000 0.202 267 K C 0.629 177.241 176.600 0.020 0.000 1.047 267 K CA 0.764 57.064 56.287 0.022 0.000 0.942 267 K CB 0.439 32.951 32.500 0.020 0.000 0.739 267 K HN 0.416 nan 8.250 nan 0.000 0.457 268 D N 0.708 121.119 120.400 0.017 0.000 2.340 268 D HA -0.017 4.623 4.640 0.000 0.000 0.220 268 D C -0.123 176.190 176.300 0.021 0.000 1.039 268 D CA 0.700 54.712 54.000 0.019 0.000 0.866 268 D CB 0.378 41.188 40.800 0.017 0.000 0.913 268 D HN 0.114 nan 8.370 nan 0.000 0.523 269 K N 1.405 121.817 120.400 0.021 0.000 2.602 269 K HA 0.257 4.578 4.320 0.000 0.000 0.201 269 K C -0.403 176.213 176.600 0.026 0.000 1.070 269 K CA -0.434 55.866 56.287 0.022 0.000 1.026 269 K CB 1.446 33.957 32.500 0.019 0.000 1.534 269 K HN -0.139 nan 8.250 nan 0.000 0.560 270 I N 3.782 124.369 120.570 0.028 0.000 2.396 270 I HA 0.083 4.254 4.170 0.000 0.000 0.289 270 I C 1.202 177.341 176.117 0.038 0.000 1.056 270 I CA -0.038 61.285 61.300 0.037 0.000 1.365 270 I CB 0.402 38.423 38.000 0.036 0.000 1.407 270 I HN 0.510 nan 8.210 nan 0.000 0.509 271 I N 2.560 123.157 120.570 0.044 0.000 4.082 271 I HA 0.620 4.790 4.170 0.000 0.000 0.337 271 I C 0.690 176.838 176.117 0.053 0.000 1.352 271 I CA -0.163 61.161 61.300 0.040 0.000 1.097 271 I CB 0.548 38.566 38.000 0.030 0.000 1.048 271 I HN 0.599 nan 8.210 nan 0.000 0.393 272 G N 1.209 110.057 108.800 0.080 0.000 2.327 272 G HA2 0.270 4.231 3.960 0.000 0.000 0.291 272 G HA3 0.270 4.231 3.960 0.000 0.000 0.291 272 G C -1.956 173.062 174.900 0.198 0.000 1.290 272 G CA -0.375 44.797 45.100 0.119 0.000 0.857 272 G HN 0.335 nan 8.290 nan 0.000 0.520 273 Y N -1.483 118.847 120.300 0.050 0.000 2.602 273 Y HA 0.880 5.430 4.550 0.000 0.000 0.342 273 Y C -0.105 175.865 175.900 0.115 0.000 1.029 273 Y CA -1.079 57.070 58.100 0.081 0.000 1.080 273 Y CB 1.842 40.336 38.460 0.058 0.000 1.284 273 Y HN 1.296 nan 8.280 nan 0.000 0.485 274 A N 2.335 125.265 122.820 0.184 0.000 2.304 274 A HA 0.491 4.811 4.320 0.000 0.000 0.314 274 A C -2.087 175.697 177.584 0.333 0.000 1.187 274 A CA -0.611 51.493 52.037 0.112 0.000 0.810 274 A CB 0.329 19.418 19.000 0.148 0.000 1.183 274 A HN 0.716 nan 8.150 nan 0.000 0.487 275 Y N 3.761 124.091 120.300 0.051 0.000 2.336 275 Y HA 0.173 4.723 4.550 0.000 0.000 0.335 275 Y C 1.431 177.389 175.900 0.097 0.000 1.046 275 Y CA -1.251 56.956 58.100 0.179 0.000 1.198 275 Y CB 0.729 39.281 38.460 0.154 0.000 1.182 275 Y HN 0.881 nan 8.280 nan 0.000 0.502 276 N N 4.400 123.123 118.700 0.039 0.000 2.091 276 N HA -0.325 4.415 4.740 0.000 0.000 0.193 276 N C 1.612 176.831 175.510 -0.485 0.000 1.021 276 N CA 2.207 55.033 53.050 -0.374 0.000 0.862 276 N CB -1.332 36.711 38.487 -0.741 0.000 1.018 276 N HN 0.796 nan 8.380 nan 0.000 0.429 277 Y N 1.368 121.151 120.300 -0.861 0.000 2.165 277 Y HA -0.189 4.361 4.550 0.000 0.000 0.286 277 Y C 1.543 177.215 175.900 -0.379 0.000 1.155 277 Y CA 2.084 59.776 58.100 -0.680 0.000 1.164 277 Y CB -0.437 37.446 38.460 -0.961 0.000 0.978 277 Y HN 0.014 nan 8.280 nan 0.000 0.513 278 D N 0.119 120.317 120.400 -0.338 0.000 2.144 278 D HA -0.164 4.477 4.640 0.000 0.000 0.200 278 D C 2.316 178.478 176.300 -0.231 0.000 0.978 278 D CA 1.730 55.594 54.000 -0.228 0.000 0.833 278 D CB -0.223 40.569 40.800 -0.012 0.000 0.961 278 D HN 0.464 nan 8.370 nan 0.000 0.470 279 I N 0.911 121.363 120.570 -0.196 0.000 2.163 279 I HA -0.215 3.955 4.170 0.000 0.000 0.240 279 I C 2.721 178.735 176.117 -0.172 0.000 1.081 279 I CA 0.838 62.048 61.300 -0.150 0.000 1.353 279 I CB -0.441 37.490 38.000 -0.116 0.000 1.054 279 I HN -0.067 nan 8.210 nan 0.000 0.407 280 V N 0.603 120.381 119.914 -0.226 0.000 2.407 280 V HA -0.262 3.858 4.120 0.000 0.000 0.248 280 V C 2.625 178.593 176.094 -0.210 0.000 1.055 280 V CA 1.974 64.171 62.300 -0.171 0.000 1.049 280 V CB -0.764 30.984 31.823 -0.125 0.000 0.662 280 V HN 0.421 nan 8.190 nan 0.000 0.455 281 R N -0.266 120.020 120.500 -0.356 0.000 2.081 281 R HA -0.241 4.099 4.340 0.000 0.000 0.235 281 R C 2.512 178.687 176.300 -0.207 0.000 1.131 281 R CA 2.321 58.211 56.100 -0.349 0.000 0.960 281 R CB -0.411 29.541 30.300 -0.580 0.000 0.856 281 R HN 0.650 nan 8.270 nan 0.000 0.436 282 Q N 0.266 119.956 119.800 -0.184 0.000 2.123 282 Q HA 0.032 4.373 4.340 0.000 0.000 0.199 282 Q C 1.822 177.771 176.000 -0.085 0.000 0.966 282 Q CA 1.765 57.499 55.803 -0.115 0.000 0.845 282 Q CB -0.237 28.443 28.738 -0.098 0.000 0.907 282 Q HN 0.429 nan 8.270 nan 0.000 0.439 283 A N 0.511 123.280 122.820 -0.084 0.000 2.042 283 A HA -0.263 4.057 4.320 0.000 0.000 0.222 283 A C 2.002 179.557 177.584 -0.049 0.000 1.167 283 A CA 1.846 53.849 52.037 -0.057 0.000 0.649 283 A CB -0.486 18.485 19.000 -0.048 0.000 0.809 283 A HN 0.427 nan 8.150 nan 0.000 0.457 284 R N -1.052 119.412 120.500 -0.059 0.000 2.200 284 R HA 0.219 4.559 4.340 0.000 0.000 0.208 284 R C 1.643 177.919 176.300 -0.040 0.000 1.033 284 R CA 1.023 57.095 56.100 -0.046 0.000 1.000 284 R CB -0.130 30.139 30.300 -0.051 0.000 0.906 284 R HN 0.605 nan 8.270 nan 0.000 0.462 285 I N -0.842 119.701 120.570 -0.046 0.000 2.729 285 I HA 0.032 4.202 4.170 0.000 0.000 0.256 285 I C 0.126 176.225 176.117 -0.031 0.000 1.115 285 I CA 0.476 61.754 61.300 -0.037 0.000 1.446 285 I CB 0.407 38.382 38.000 -0.042 0.000 1.176 285 I HN -0.020 nan 8.210 nan 0.000 0.446 286 D N 0.736 121.116 120.400 -0.034 0.000 2.491 286 D HA 0.008 4.648 4.640 0.000 0.000 0.232 286 D C -0.460 175.822 176.300 -0.030 0.000 1.334 286 D CA -0.237 53.747 54.000 -0.028 0.000 0.909 286 D CB 0.395 41.181 40.800 -0.024 0.000 1.513 286 D HN 0.159 nan 8.370 nan 0.000 0.514 287 D N 1.534 121.917 120.400 -0.029 0.000 2.352 287 D HA -0.055 4.585 4.640 0.000 0.000 0.232 287 D C 0.959 177.244 176.300 -0.025 0.000 1.055 287 D CA 0.342 54.324 54.000 -0.030 0.000 0.891 287 D CB 0.245 41.029 40.800 -0.027 0.000 0.897 287 D HN 0.336 nan 8.370 nan 0.000 0.529 288 K N -0.002 120.385 120.400 -0.022 0.000 2.361 288 K HA 0.260 4.580 4.320 0.000 0.000 0.196 288 K C 0.980 177.568 176.600 -0.020 0.000 1.039 288 K CA 0.226 56.502 56.287 -0.019 0.000 1.001 288 K CB 0.315 32.806 32.500 -0.016 0.000 0.795 288 K HN 0.159 nan 8.250 nan 0.000 0.495 289 A N 2.251 125.057 122.820 -0.022 0.000 2.583 289 A HA -0.050 4.270 4.320 0.000 0.000 0.231 289 A C -0.017 177.554 177.584 -0.023 0.000 1.065 289 A CA 0.491 52.514 52.037 -0.022 0.000 0.760 289 A CB 0.221 19.206 19.000 -0.026 0.000 1.001 289 A HN 0.004 nan 8.150 nan 0.000 0.509 290 K N 1.593 121.981 120.400 -0.020 0.000 2.118 290 K HA 0.278 4.598 4.320 0.000 0.000 0.267 290 K C 1.260 177.848 176.600 -0.020 0.000 0.991 290 K CA -0.797 55.479 56.287 -0.018 0.000 0.916 290 K CB 0.984 33.476 32.500 -0.013 0.000 1.041 290 K HN 0.546 nan 8.250 nan 0.000 0.455 291 I N 1.375 121.933 120.570 -0.020 0.000 2.300 291 I HA -0.336 3.834 4.170 0.000 0.000 0.252 291 I C 2.177 178.283 176.117 -0.017 0.000 1.119 291 I CA 1.662 62.951 61.300 -0.019 0.000 1.384 291 I CB -1.683 36.310 38.000 -0.012 0.000 1.062 291 I HN 0.604 nan 8.210 nan 0.000 0.426 292 S N 0.635 116.327 115.700 -0.013 0.000 2.419 292 S HA -0.197 4.273 4.470 0.000 0.000 0.235 292 S C 1.993 176.583 174.600 -0.016 0.000 1.019 292 S CA 1.653 59.846 58.200 -0.012 0.000 0.982 292 S CB -1.307 61.889 63.200 -0.007 0.000 0.789 292 S HN 0.665 nan 8.310 nan 0.000 0.490 293 T N 0.698 115.241 114.554 -0.018 0.000 2.962 293 T HA 0.163 4.513 4.350 0.000 0.000 0.270 293 T C 0.955 175.642 174.700 -0.023 0.000 1.088 293 T CA 0.611 62.700 62.100 -0.018 0.000 1.127 293 T CB -0.960 67.896 68.868 -0.019 0.000 0.883 293 T HN 0.780 nan 8.240 nan 0.000 0.493 297 D N 0.411 120.843 120.400 0.053 0.000 2.382 297 D HA 0.389 5.029 4.640 0.000 0.000 0.240 297 D C -0.076 176.343 176.300 0.198 0.000 1.146 297 D CA 0.083 54.151 54.000 0.112 0.000 0.897 297 D CB 0.725 41.580 40.800 0.091 0.000 1.197 297 D HN 0.289 nan 8.370 nan 0.000 0.432 298 I N 0.410 121.057 120.570 0.129 0.000 3.436 298 I HA 0.465 4.635 4.170 0.000 0.000 0.296 298 I C -0.730 175.390 176.117 0.004 0.000 1.143 298 I CA -0.883 60.468 61.300 0.084 0.000 1.009 298 I CB 1.918 39.964 38.000 0.076 0.000 1.301 298 I HN 0.238 nan 8.210 nan 0.000 0.503 299 V N -0.756 119.127 119.914 -0.052 0.000 3.007 299 V HA 0.871 4.991 4.120 0.000 0.000 0.311 299 V C -1.013 175.019 176.094 -0.103 0.000 1.120 299 V CA -0.643 61.581 62.300 -0.127 0.000 0.980 299 V CB 1.466 33.144 31.823 -0.241 0.000 1.033 299 V HN 0.691 nan 8.190 nan 0.000 0.429 300 S N 1.665 117.297 115.700 -0.112 0.000 2.503 300 S HA 0.943 5.413 4.470 0.000 0.000 0.301 300 S C -0.377 174.174 174.600 -0.081 0.000 1.087 300 S CA -0.484 57.671 58.200 -0.076 0.000 1.042 300 S CB 1.508 64.677 63.200 -0.052 0.000 1.043 300 S HN 2.001 nan 8.310 nan 0.000 0.489 301 V N -1.603 118.274 119.914 -0.062 0.000 3.007 301 V HA 0.793 4.913 4.120 0.000 0.000 0.311 301 V C -3.289 172.780 176.094 -0.042 0.000 1.120 301 V CA -2.991 59.275 62.300 -0.056 0.000 0.980 301 V CB 1.342 33.131 31.823 -0.056 0.000 1.033 301 V HN 0.631 nan 8.190 nan 0.000 0.429 302 P HA 0.378 nan 4.420 nan 0.000 0.277 302 P C 0.473 177.755 177.300 -0.030 0.000 1.240 302 P CA -0.201 62.879 63.100 -0.034 0.000 0.798 302 P CB 0.734 32.414 31.700 -0.034 0.000 0.979 303 E N 0.480 120.664 120.200 -0.027 0.000 2.171 303 E HA -0.203 4.147 4.350 0.000 0.000 0.197 303 E C 0.719 177.306 176.600 -0.021 0.000 0.997 303 E CA 1.265 57.651 56.400 -0.022 0.000 0.810 303 E CB -0.298 29.392 29.700 -0.017 0.000 0.738 303 E HN 0.592 nan 8.360 nan 0.000 0.467 307 V N 2.895 122.796 119.914 -0.021 0.000 2.278 307 V HA -0.208 3.912 4.120 0.000 0.000 0.251 307 V C -1.234 174.843 176.094 -0.028 0.000 1.062 307 V CA 1.948 64.232 62.300 -0.027 0.000 1.038 307 V CB -0.999 30.808 31.823 -0.026 0.000 0.646 307 V HN 0.743 nan 8.190 nan 0.000 0.447 308 P HA -0.104 nan 4.420 nan 0.000 0.218 308 P C 1.132 178.421 177.300 -0.019 0.000 1.148 308 P CA 1.355 64.440 63.100 -0.024 0.000 0.822 308 P CB -0.069 31.616 31.700 -0.025 0.000 0.784 309 D N -0.748 119.641 120.400 -0.017 0.000 2.183 309 D HA -0.061 4.579 4.640 0.000 0.000 0.203 309 D C 1.227 177.519 176.300 -0.014 0.000 0.969 309 D CA 0.497 54.490 54.000 -0.013 0.000 0.842 309 D CB -0.519 40.274 40.800 -0.012 0.000 0.957 309 D HN 0.076 nan 8.370 nan 0.000 0.484 316 A N 1.599 124.452 122.820 0.054 0.000 1.908 316 A HA -0.089 4.231 4.320 0.000 0.000 0.218 316 A C 1.488 179.023 177.584 -0.083 0.000 1.181 316 A CA 1.846 53.878 52.037 -0.008 0.000 0.627 316 A CB -0.996 18.013 19.000 0.015 0.000 0.818 316 A HN 0.791 nan 8.150 nan 0.000 0.445 317 H N -1.170 117.896 119.070 -0.007 0.000 2.526 317 H HA 0.168 4.724 4.556 0.000 0.000 0.274 317 H C -0.229 175.100 175.328 0.003 0.000 0.999 317 H CA 0.192 56.240 56.048 -0.001 0.000 1.157 317 H CB 0.038 29.800 29.762 0.000 0.000 1.407 317 H HN 0.483 nan 8.280 nan 0.000 0.568 318 R N 0.585 121.131 120.500 0.078 0.000 3.251 318 R HA -0.142 4.198 4.340 0.000 0.000 0.249 318 R C -0.334 175.999 176.300 0.055 0.000 0.949 318 R CA 0.561 56.688 56.100 0.045 0.000 0.645 318 R CB -2.110 28.207 30.300 0.028 0.000 1.065 318 R HN 0.157 nan 8.270 nan 0.000 0.452 319 V N -2.311 117.631 119.914 0.047 0.000 2.864 319 V HA 0.871 4.991 4.120 0.000 0.000 0.314 319 V C -1.653 174.399 176.094 -0.071 0.000 1.073 319 V CA -1.882 60.429 62.300 0.019 0.000 0.956 319 V CB 2.072 33.916 31.823 0.036 0.000 1.023 319 V HN 0.064 nan 8.190 nan 0.000 0.435 323 I N 1.833 122.367 120.570 -0.060 0.000 2.321 323 I HA 0.405 4.575 4.170 0.000 0.000 0.291 323 I C 0.153 176.246 176.117 -0.041 0.000 0.998 323 I CA -0.614 60.660 61.300 -0.043 0.000 1.227 323 I CB 1.532 39.517 38.000 -0.024 0.000 1.368 323 I HN 0.385 nan 8.210 nan 0.000 0.466 324 V N 7.597 127.489 119.914 -0.037 0.000 2.455 324 V HA 0.315 4.435 4.120 0.000 0.000 0.273 324 V C 0.521 176.605 176.094 -0.018 0.000 1.045 324 V CA -0.359 61.923 62.300 -0.031 0.000 0.976 324 V CB 0.465 32.269 31.823 -0.031 0.000 0.993 324 V HN 0.428 nan 8.190 nan 0.000 0.475 325 I N 4.572 125.131 120.570 -0.017 0.000 2.498 325 I HA 0.380 4.550 4.170 0.000 0.000 0.301 325 I C 0.163 176.280 176.117 -0.000 0.000 0.984 325 I CA -0.624 60.673 61.300 -0.005 0.000 1.204 325 I CB 1.934 39.927 38.000 -0.012 0.000 1.362 325 I HN 0.750 nan 8.210 nan 0.000 0.471 326 D N 3.247 123.661 120.400 0.023 0.000 2.506 326 D HA 0.031 4.671 4.640 0.000 0.000 0.272 326 D C 0.763 177.047 176.300 -0.027 0.000 1.214 326 D CA -0.520 53.495 54.000 0.025 0.000 1.067 326 D CB 0.401 41.258 40.800 0.095 0.000 1.117 326 D HN 0.690 nan 8.370 nan 0.000 0.578 327 E N -1.138 118.980 120.200 -0.136 0.000 2.338 327 E HA -0.209 4.141 4.350 0.000 0.000 0.197 327 E C 0.648 177.019 176.600 -0.381 0.000 1.007 327 E CA 0.885 57.098 56.400 -0.312 0.000 0.849 327 E CB -0.527 28.890 29.700 -0.471 0.000 0.774 327 E HN 0.589 nan 8.360 nan 0.000 0.506 328 Y N -0.162 120.135 120.300 -0.005 0.000 2.457 328 Y HA 0.385 4.935 4.550 0.000 0.000 0.263 328 Y C 1.609 177.506 175.900 -0.004 0.000 1.164 328 Y CA 0.016 58.114 58.100 -0.004 0.000 1.274 328 Y CB 1.103 39.562 38.460 -0.002 0.000 1.097 328 Y HN 0.201 nan 8.280 nan 0.000 0.523 329 G N -0.001 108.863 108.800 0.106 0.000 2.157 329 G HA2 -0.223 3.737 3.960 0.000 0.000 0.248 329 G HA3 -0.223 3.737 3.960 0.000 0.000 0.248 329 G C 0.708 175.650 174.900 0.070 0.000 0.979 329 G CA -0.165 44.974 45.100 0.066 0.000 0.650 329 G HN 0.727 nan 8.290 nan 0.000 0.529 330 G N -0.726 108.135 108.800 0.101 0.000 2.599 330 G HA2 0.523 4.483 3.960 0.000 0.000 0.264 330 G HA3 0.523 4.483 3.960 0.000 0.000 0.264 330 G C 0.161 175.089 174.900 0.047 0.000 1.200 330 G CA 0.560 45.701 45.100 0.069 0.000 0.896 330 G HN 0.568 nan 8.290 nan 0.000 0.536 331 T N 0.585 115.158 114.554 0.031 0.000 2.749 331 T HA 0.287 4.637 4.350 0.000 0.000 0.295 331 T C 1.343 176.054 174.700 0.017 0.000 0.936 331 T CA -0.199 61.912 62.100 0.019 0.000 1.060 331 T CB 1.478 70.354 68.868 0.012 0.000 0.904 331 T HN 0.359 nan 8.240 nan 0.000 0.500 332 S N 2.234 117.941 115.700 0.012 0.000 2.421 332 S HA 0.420 4.890 4.470 0.000 0.000 0.224 332 S C 1.122 175.720 174.600 -0.004 0.000 1.035 332 S CA 0.661 58.866 58.200 0.008 0.000 0.953 332 S CB 0.071 63.273 63.200 0.005 0.000 0.810 332 S HN 1.051 nan 8.310 nan 0.000 0.497 333 G N 0.288 109.079 108.800 -0.014 0.000 2.317 333 G HA2 0.400 4.361 3.960 0.000 0.000 0.293 333 G HA3 0.400 4.361 3.960 0.000 0.000 0.293 333 G C -1.818 173.057 174.900 -0.041 0.000 1.287 333 G CA -0.464 44.620 45.100 -0.028 0.000 0.850 333 G HN 0.453 nan 8.290 nan 0.000 0.515 334 I N -2.333 118.202 120.570 -0.059 0.000 2.934 334 I HA 0.891 5.062 4.170 0.000 0.000 0.306 334 I C -1.260 174.804 176.117 -0.088 0.000 1.110 334 I CA -1.578 59.677 61.300 -0.076 0.000 1.019 334 I CB 2.436 40.381 38.000 -0.091 0.000 1.227 334 I HN 0.497 nan 8.210 nan 0.000 0.434 335 I N 3.131 123.642 120.570 -0.099 0.000 2.533 335 I HA 0.549 4.719 4.170 0.000 0.000 0.290 335 I C -0.285 175.748 176.117 -0.140 0.000 1.056 335 I CA -0.306 60.928 61.300 -0.109 0.000 1.057 335 I CB 2.433 40.378 38.000 -0.092 0.000 1.240 335 I HN 0.859 nan 8.210 nan 0.000 0.423 336 T N -0.855 113.605 114.554 -0.156 0.000 2.887 336 T HA 0.289 4.640 4.350 0.000 0.000 0.292 336 T C 0.562 175.125 174.700 -0.228 0.000 1.087 336 T CA -0.630 61.358 62.100 -0.187 0.000 1.009 336 T CB 1.714 70.469 68.868 -0.187 0.000 1.203 336 T HN 0.638 nan 8.240 nan 0.000 0.518 337 D N 1.414 121.651 120.400 -0.271 0.000 2.154 337 D HA -0.359 4.282 4.640 0.000 0.000 0.190 337 D C 1.765 177.599 176.300 -0.778 0.000 1.003 337 D CA 2.316 56.017 54.000 -0.499 0.000 0.849 337 D CB -0.548 40.019 40.800 -0.389 0.000 0.942 337 D HN 0.885 nan 8.370 nan 0.000 0.446 338 K N 0.768 120.922 120.400 -0.409 0.000 2.059 338 K HA -0.266 4.054 4.320 0.000 0.000 0.212 338 K C 1.446 177.965 176.600 -0.136 0.000 1.050 338 K CA 1.980 58.175 56.287 -0.153 0.000 0.927 338 K CB -0.469 32.049 32.500 0.031 0.000 0.714 338 K HN 0.112 nan 8.250 nan 0.000 0.447 339 D N 0.931 121.243 120.400 -0.147 0.000 2.178 339 D HA -0.099 4.541 4.640 0.000 0.000 0.201 339 D C 2.180 178.431 176.300 -0.082 0.000 0.980 339 D CA 1.174 55.124 54.000 -0.083 0.000 0.842 339 D CB -0.098 40.652 40.800 -0.084 0.000 0.948 339 D HN 0.162 nan 8.370 nan 0.000 0.472 340 V N 0.849 120.654 119.914 -0.182 0.000 2.307 340 V HA -0.259 3.861 4.120 0.000 0.000 0.245 340 V C 2.147 178.251 176.094 0.015 0.000 1.045 340 V CA 1.430 63.652 62.300 -0.130 0.000 1.024 340 V CB -0.872 30.826 31.823 -0.209 0.000 0.651 340 V HN 0.244 nan 8.190 nan 0.000 0.449 341 Y N 0.659 121.033 120.300 0.124 0.000 2.165 341 Y HA -0.256 4.295 4.550 0.000 0.000 0.286 341 Y C 2.632 178.662 175.900 0.217 0.000 1.155 341 Y CA 1.419 59.659 58.100 0.234 0.000 1.164 341 Y CB -0.430 38.165 38.460 0.225 0.000 0.978 341 Y HN 0.287 nan 8.280 nan 0.000 0.513 342 E N 0.061 120.416 120.200 0.258 0.000 2.219 342 E HA -0.254 4.096 4.350 0.000 0.000 0.198 342 E C 1.796 178.493 176.600 0.162 0.000 0.998 342 E CA 1.388 57.892 56.400 0.174 0.000 0.818 342 E CB -0.101 29.659 29.700 0.099 0.000 0.741 342 E HN 0.413 nan 8.360 nan 0.000 0.477 343 E N 0.163 120.453 120.200 0.149 0.000 2.190 343 E HA 0.013 4.363 4.350 0.000 0.000 0.191 343 E C 1.596 178.280 176.600 0.139 0.000 0.978 343 E CA 0.530 56.997 56.400 0.111 0.000 0.839 343 E CB 0.293 30.031 29.700 0.063 0.000 0.787 343 E HN 0.180 nan 8.360 nan 0.000 0.473 344 L N -1.161 120.188 121.223 0.210 0.000 2.590 344 L HA 0.214 4.554 4.340 0.000 0.000 0.227 344 L C 1.032 178.043 176.870 0.235 0.000 1.099 344 L CA 0.062 55.032 54.840 0.216 0.000 0.872 344 L CB 0.230 42.437 42.059 0.246 0.000 1.088 344 L HN 0.099 nan 8.230 nan 0.000 0.479 345 F N -0.300 119.748 119.950 0.163 0.000 2.577 345 F HA 0.432 4.959 4.527 0.000 0.000 0.282 345 F C 1.233 177.085 175.800 0.087 0.000 0.957 345 F CA -0.077 57.992 58.000 0.116 0.000 1.168 345 F CB 0.555 39.614 39.000 0.098 0.000 0.958 345 F HN -0.136 nan 8.300 nan 0.000 0.702 346 G N 0.000 108.990 108.800 0.317 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 45.209 45.100 0.181 0.000 0.502 346 G HN 0.000 nan 8.290 nan 0.000 0.925