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 3ixs_1_A DATA FIRST_RESID 223 DATA SEQUENCE ASEIELVFRP HPTLMEKDDS AQTRYIKTSG NATVDHLSKY LAVRLALEEL DATA SEQUENCE RSKGESNQMN LDTASEKQYT IYIATASGQF TVLDGSFSLE LVSEKYWKVN DATA SEQUENCE KPMELYYAPT K 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 223 A HA 0.000 nan 4.320 nan 0.000 0.244 223 A C 0.000 177.572 177.584 -0.019 0.000 1.274 223 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 223 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 224 S N -1.681 114.006 115.700 -0.022 0.000 2.660 224 S HA 0.448 4.918 4.470 -0.000 0.000 0.264 224 S C -0.209 174.373 174.600 -0.030 0.000 1.131 224 S CA 0.338 58.519 58.200 -0.030 0.000 0.846 224 S CB 1.102 64.279 63.200 -0.039 0.000 1.151 224 S HN 0.424 nan 8.310 nan 0.000 0.486 225 E N 0.080 120.257 120.200 -0.038 0.000 2.933 225 E HA 0.466 4.816 4.350 -0.000 0.000 0.246 225 E C -0.338 176.240 176.600 -0.037 0.000 1.066 225 E CA -0.275 56.105 56.400 -0.034 0.000 0.984 225 E CB 0.200 29.879 29.700 -0.035 0.000 2.860 225 E HN 0.593 nan 8.360 nan 0.000 0.586 226 I N 2.616 123.156 120.570 -0.049 0.000 2.529 226 I HA 0.053 4.223 4.170 -0.000 0.000 0.284 226 I C -0.067 176.002 176.117 -0.081 0.000 1.082 226 I CA 0.382 61.647 61.300 -0.058 0.000 1.406 226 I CB 0.761 38.719 38.000 -0.070 0.000 1.405 226 I HN 0.251 nan 8.210 nan 0.000 0.548 227 E N 6.730 126.885 120.200 -0.075 0.000 2.202 227 E HA 0.676 5.026 4.350 -0.000 0.000 0.272 227 E C -1.145 175.371 176.600 -0.141 0.000 0.951 227 E CA -0.818 55.531 56.400 -0.084 0.000 0.813 227 E CB 2.493 32.169 29.700 -0.039 0.000 1.151 227 E HN 0.366 nan 8.360 nan 0.000 0.398 228 L N -1.752 119.371 121.223 -0.167 0.000 2.568 228 L HA 0.647 4.987 4.340 -0.000 0.000 0.257 228 L C -1.442 175.297 176.870 -0.219 0.000 1.024 228 L CA -1.044 53.631 54.840 -0.275 0.000 0.854 228 L CB 1.368 43.166 42.059 -0.435 0.000 1.460 228 L HN 0.229 nan 8.230 nan 0.000 0.409 229 V N 1.376 121.116 119.914 -0.290 0.000 2.448 229 V HA 0.509 4.629 4.120 -0.000 0.000 0.295 229 V C -0.916 174.972 176.094 -0.344 0.000 1.025 229 V CA -0.079 62.074 62.300 -0.246 0.000 0.859 229 V CB 1.282 33.020 31.823 -0.142 0.000 0.988 229 V HN 0.602 nan 8.190 nan 0.000 0.431 230 F N 4.805 124.602 119.950 -0.254 0.000 2.391 230 F HA 0.611 5.138 4.527 -0.000 0.000 0.359 230 F C 0.709 176.450 175.800 -0.098 0.000 1.122 230 F CA -0.399 57.522 58.000 -0.132 0.000 1.120 230 F CB 1.048 40.039 39.000 -0.014 0.000 1.142 230 F HN 0.352 nan 8.300 nan 0.000 0.483 231 R N 4.666 125.199 120.500 0.054 0.000 2.778 231 R HA 0.470 4.810 4.340 -0.000 0.000 0.277 231 R C -2.649 173.531 176.300 -0.199 0.000 0.977 231 R CA -2.109 53.954 56.100 -0.061 0.000 0.950 231 R CB 1.562 31.740 30.300 -0.204 0.000 1.165 231 R HN 0.264 nan 8.270 nan 0.000 0.474 232 P HA -0.079 nan 4.420 nan 0.000 0.268 232 P C -0.675 176.549 177.300 -0.127 0.000 1.205 232 P CA 0.123 62.846 63.100 -0.628 0.000 0.771 232 P CB 0.355 31.909 31.700 -0.244 0.000 0.858 233 H N 6.084 125.035 119.070 -0.198 0.000 3.001 233 H HA -0.009 4.547 4.556 -0.000 0.000 0.334 233 H C -1.210 174.036 175.328 -0.137 0.000 1.034 233 H CA -0.839 55.152 56.048 -0.096 0.000 1.420 233 H CB 0.498 30.114 29.762 -0.244 0.000 1.405 233 H HN 0.295 nan 8.280 nan 0.000 0.593 234 P HA -0.081 nan 4.420 nan 0.000 0.226 234 P C 0.933 178.180 177.300 -0.089 0.000 1.153 234 P CA 1.469 64.437 63.100 -0.221 0.000 0.777 234 P CB 0.367 31.826 31.700 -0.403 0.000 0.794 235 T N -5.180 109.425 114.554 0.084 0.000 2.969 235 T HA 0.206 4.556 4.350 -0.000 0.000 0.258 235 T C 1.623 176.323 174.700 -0.001 0.000 0.962 235 T CA -0.121 61.994 62.100 0.025 0.000 0.903 235 T CB -0.766 68.080 68.868 -0.037 0.000 1.177 235 T HN -0.045 nan 8.240 nan 0.000 0.511 236 L N 0.860 122.074 121.223 -0.015 0.000 2.418 236 L HA 0.336 4.676 4.340 -0.000 0.000 0.218 236 L C 0.779 177.617 176.870 -0.054 0.000 1.125 236 L CA 0.151 54.895 54.840 -0.160 0.000 0.835 236 L CB -0.286 41.530 42.059 -0.406 0.000 0.953 236 L HN 0.264 nan 8.230 nan 0.000 0.454 237 M N 0.498 120.095 119.600 -0.005 0.000 2.238 237 M HA 0.157 4.637 4.480 -0.000 0.000 0.347 237 M C 0.039 176.345 176.300 0.009 0.000 1.173 237 M CA 0.758 56.068 55.300 0.016 0.000 1.147 237 M CB 0.678 33.292 32.600 0.024 0.000 1.547 237 M HN 0.037 nan 8.290 nan 0.000 0.455 238 E N 0.914 121.124 120.200 0.017 0.000 2.264 238 E HA 0.236 4.586 4.350 -0.000 0.000 0.260 238 E C 0.690 177.301 176.600 0.018 0.000 0.961 238 E CA -0.661 55.745 56.400 0.010 0.000 0.834 238 E CB 1.774 31.476 29.700 0.003 0.000 1.230 238 E HN 0.544 nan 8.360 nan 0.000 0.412 239 K N 0.303 120.710 120.400 0.012 0.000 2.044 239 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 239 K C 0.416 177.028 176.600 0.020 0.000 1.049 239 K CA 1.843 58.139 56.287 0.014 0.000 0.927 239 K CB -0.042 32.463 32.500 0.009 0.000 0.713 239 K HN 0.257 nan 8.250 nan 0.000 0.443 240 D N 1.086 121.496 120.400 0.017 0.000 2.328 240 D HA 0.073 4.713 4.640 -0.000 0.000 0.221 240 D C -0.537 175.781 176.300 0.029 0.000 1.072 240 D CA 0.191 54.203 54.000 0.019 0.000 0.850 240 D CB -0.063 40.744 40.800 0.011 0.000 0.922 240 D HN 0.203 nan 8.370 nan 0.000 0.516 241 D N 0.400 120.825 120.400 0.041 0.000 2.389 241 D HA -0.007 4.632 4.640 -0.000 0.000 0.247 241 D C 0.255 176.607 176.300 0.086 0.000 1.128 241 D CA 0.151 54.193 54.000 0.069 0.000 0.884 241 D CB 1.042 41.896 40.800 0.089 0.000 1.194 241 D HN -0.167 nan 8.370 nan 0.000 0.441 242 S N 1.114 116.875 115.700 0.102 0.000 2.516 242 S HA 0.320 4.790 4.470 -0.000 0.000 0.282 242 S C 0.046 174.751 174.600 0.175 0.000 1.286 242 S CA -0.467 57.796 58.200 0.104 0.000 1.066 242 S CB 0.203 63.448 63.200 0.075 0.000 0.884 242 S HN 0.444 nan 8.310 nan 0.000 0.491 243 A N 5.604 128.514 122.820 0.150 0.000 2.959 243 A HA 0.343 4.663 4.320 -0.000 0.000 0.280 243 A C -0.011 177.676 177.584 0.172 0.000 0.953 243 A CA -0.591 51.561 52.037 0.191 0.000 1.047 243 A CB 0.269 19.331 19.000 0.104 0.000 1.147 243 A HN 0.737 nan 8.150 nan 0.000 0.489 244 Q N 0.656 120.556 119.800 0.167 0.000 2.352 244 Q HA 0.241 4.581 4.340 -0.000 0.000 0.260 244 Q C -0.177 175.899 176.000 0.126 0.000 0.976 244 Q CA 0.524 56.387 55.803 0.099 0.000 0.881 244 Q CB 0.760 29.515 28.738 0.028 0.000 1.235 244 Q HN 0.398 nan 8.270 nan 0.000 0.419 245 T N 3.914 118.494 114.554 0.042 0.000 2.832 245 T HA 0.372 4.722 4.350 -0.000 0.000 0.296 245 T C 0.208 174.763 174.700 -0.241 0.000 0.968 245 T CA -0.334 61.721 62.100 -0.076 0.000 1.107 245 T CB 0.547 69.340 68.868 -0.126 0.000 0.916 245 T HN 0.233 nan 8.240 nan 0.000 0.517 246 R N 2.073 122.416 120.500 -0.262 0.000 2.740 246 R HA 0.487 4.827 4.340 -0.000 0.000 0.282 246 R C -1.412 174.644 176.300 -0.406 0.000 0.969 246 R CA -0.841 55.128 56.100 -0.217 0.000 0.918 246 R CB 1.730 32.068 30.300 0.063 0.000 1.175 246 R HN 0.568 nan 8.270 nan 0.000 0.464 247 Y N 2.906 123.259 120.300 0.089 0.000 2.326 247 Y HA 0.484 5.033 4.550 -0.000 0.000 0.331 247 Y C 0.338 176.234 175.900 -0.007 0.000 0.962 247 Y CA -0.901 57.213 58.100 0.024 0.000 1.167 247 Y CB 1.288 39.755 38.460 0.012 0.000 1.148 247 Y HN 0.468 nan 8.280 nan 0.000 0.463 248 I N 0.591 121.188 120.570 0.045 0.000 3.074 248 I HA 0.831 5.001 4.170 -0.000 0.000 0.310 248 I C -1.563 174.504 176.117 -0.084 0.000 1.153 248 I CA -1.446 59.815 61.300 -0.066 0.000 0.993 248 I CB 2.983 40.844 38.000 -0.231 0.000 1.237 248 I HN 0.547 nan 8.210 nan 0.000 0.443 249 K N 1.621 121.961 120.400 -0.101 0.000 2.469 249 K HA 0.838 5.158 4.320 -0.000 0.000 0.254 249 K C -1.122 175.412 176.600 -0.110 0.000 0.939 249 K CA -0.488 55.742 56.287 -0.094 0.000 0.812 249 K CB 2.456 34.922 32.500 -0.057 0.000 1.301 249 K HN 0.858 nan 8.250 nan 0.000 0.433 250 T N -0.227 114.265 114.554 -0.104 0.000 2.661 250 T HA 0.342 4.692 4.350 -0.000 0.000 0.305 250 T C -1.212 173.438 174.700 -0.084 0.000 1.441 250 T CA -0.532 61.508 62.100 -0.100 0.000 0.999 250 T CB 1.002 69.795 68.868 -0.125 0.000 1.650 250 T HN 0.824 nan 8.240 nan 0.000 0.489 251 S N 0.125 115.774 115.700 -0.084 0.000 2.592 251 S HA 0.434 4.904 4.470 -0.000 0.000 0.271 251 S C 1.610 176.168 174.600 -0.071 0.000 1.326 251 S CA 0.005 58.163 58.200 -0.071 0.000 1.024 251 S CB 0.833 63.990 63.200 -0.072 0.000 0.921 251 S HN 1.137 nan 8.310 nan 0.000 0.527 252 G N 1.199 109.969 108.800 -0.050 0.000 2.509 252 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 252 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 252 G C 0.955 175.835 174.900 -0.034 0.000 1.124 252 G CA 0.638 45.715 45.100 -0.037 0.000 0.776 252 G HN 0.899 nan 8.290 nan 0.000 0.547 253 N N 0.579 119.249 118.700 -0.049 0.000 2.412 253 N HA 0.329 5.069 4.740 -0.000 0.000 0.184 253 N C 0.982 176.439 175.510 -0.089 0.000 1.101 253 N CA 0.392 53.414 53.050 -0.046 0.000 0.881 253 N CB 0.013 38.473 38.487 -0.045 0.000 0.969 253 N HN 0.258 nan 8.380 nan 0.000 0.459 254 A N 0.723 123.459 122.820 -0.141 0.000 2.498 254 A HA 0.375 4.695 4.320 -0.000 0.000 0.239 254 A C 0.853 178.425 177.584 -0.020 0.000 1.068 254 A CA 0.025 51.922 52.037 -0.232 0.000 0.766 254 A CB -0.183 18.707 19.000 -0.183 0.000 1.003 254 A HN 0.473 nan 8.150 nan 0.000 0.497 255 T N -0.889 113.770 114.554 0.175 0.000 2.923 255 T HA 0.413 4.763 4.350 -0.000 0.000 0.281 255 T C 1.129 175.962 174.700 0.221 0.000 0.995 255 T CA -0.135 62.113 62.100 0.246 0.000 0.985 255 T CB 0.909 69.954 68.868 0.295 0.000 1.114 255 T HN 0.440 nan 8.240 nan 0.000 0.548 256 V N 1.071 121.081 119.914 0.159 0.000 2.392 256 V HA -0.160 3.960 4.120 -0.000 0.000 0.249 256 V C 2.455 178.618 176.094 0.115 0.000 1.059 256 V CA 2.123 64.497 62.300 0.124 0.000 1.051 256 V CB -0.868 30.991 31.823 0.060 0.000 0.658 256 V HN 0.867 nan 8.190 nan 0.000 0.455 257 D N -0.886 119.557 120.400 0.072 0.000 2.144 257 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 257 D C 2.062 178.362 176.300 -0.001 0.000 0.984 257 D CA 1.415 55.415 54.000 0.000 0.000 0.834 257 D CB -0.252 40.501 40.800 -0.079 0.000 0.955 257 D HN 0.607 nan 8.370 nan 0.000 0.465 258 H N -0.027 119.078 119.070 0.058 0.000 2.387 258 H HA 0.024 4.580 4.556 -0.000 0.000 0.299 258 H C 2.213 177.606 175.328 0.108 0.000 1.090 258 H CA 0.732 56.821 56.048 0.068 0.000 1.332 258 H CB -0.124 29.669 29.762 0.050 0.000 1.386 258 H HN 0.095 nan 8.280 nan 0.000 0.516 259 L N -0.774 120.603 121.223 0.256 0.000 2.056 259 L HA -0.177 4.162 4.340 -0.000 0.000 0.207 259 L C 2.609 179.594 176.870 0.191 0.000 1.078 259 L CA 1.271 56.289 54.840 0.296 0.000 0.749 259 L CB -0.492 41.812 42.059 0.409 0.000 0.901 259 L HN 0.281 nan 8.230 nan 0.000 0.433 260 S N 0.186 115.960 115.700 0.123 0.000 2.356 260 S HA -0.265 4.205 4.470 -0.000 0.000 0.223 260 S C 2.096 176.716 174.600 0.034 0.000 1.032 260 S CA 1.780 60.010 58.200 0.050 0.000 1.005 260 S CB -0.073 63.180 63.200 0.088 0.000 0.867 260 S HN 0.314 nan 8.310 nan 0.000 0.449 261 K N -0.731 119.700 120.400 0.051 0.000 2.097 261 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 261 K C 2.083 178.693 176.600 0.016 0.000 1.049 261 K CA 1.591 57.896 56.287 0.030 0.000 0.933 261 K CB -0.494 32.014 32.500 0.013 0.000 0.717 261 K HN 0.597 nan 8.250 nan 0.000 0.442 262 Y N 1.490 121.763 120.300 -0.046 0.000 2.128 262 Y HA -0.250 4.300 4.550 -0.000 0.000 0.284 262 Y C 1.619 177.405 175.900 -0.190 0.000 1.154 262 Y CA 1.722 59.776 58.100 -0.077 0.000 1.149 262 Y CB -0.347 38.093 38.460 -0.033 0.000 0.976 262 Y HN 0.007 nan 8.280 nan 0.000 0.505 263 L N 0.083 120.956 121.223 -0.582 0.000 2.079 263 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 263 L C 2.832 179.339 176.870 -0.606 0.000 1.081 263 L CA 1.255 55.528 54.840 -0.946 0.000 0.752 263 L CB -1.005 40.218 42.059 -1.393 0.000 0.896 263 L HN 0.429 nan 8.230 nan 0.000 0.433 264 A N -0.557 122.131 122.820 -0.221 0.000 1.898 264 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 264 A C 2.309 179.825 177.584 -0.113 0.000 1.181 264 A CA 1.487 53.528 52.037 0.006 0.000 0.620 264 A CB -0.660 18.383 19.000 0.071 0.000 0.819 264 A HN 0.180 nan 8.150 nan 0.000 0.442 265 V N -0.018 119.795 119.914 -0.169 0.000 2.358 265 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 265 V C 2.658 178.633 176.094 -0.198 0.000 1.047 265 V CA 2.213 64.429 62.300 -0.140 0.000 1.035 265 V CB -0.768 31.001 31.823 -0.090 0.000 0.658 265 V HN 0.592 nan 8.190 nan 0.000 0.452 266 R N 0.433 120.707 120.500 -0.377 0.000 2.081 266 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 266 R C 2.008 178.169 176.300 -0.233 0.000 1.131 266 R CA 1.686 57.573 56.100 -0.356 0.000 0.960 266 R CB -1.038 28.887 30.300 -0.624 0.000 0.856 266 R HN 0.414 nan 8.270 nan 0.000 0.436 267 L N 0.265 121.345 121.223 -0.238 0.000 2.017 267 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 267 L C 2.082 178.904 176.870 -0.080 0.000 1.073 267 L CA 2.296 57.058 54.840 -0.130 0.000 0.745 267 L CB -1.149 40.866 42.059 -0.073 0.000 0.894 267 L HN 0.253 nan 8.230 nan 0.000 0.432 268 A N -0.594 122.179 122.820 -0.077 0.000 1.940 268 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 268 A C 2.283 179.839 177.584 -0.047 0.000 1.176 268 A CA 2.099 54.105 52.037 -0.051 0.000 0.631 268 A CB -0.907 18.065 19.000 -0.047 0.000 0.814 268 A HN 0.524 nan 8.150 nan 0.000 0.446 269 L N -0.865 120.323 121.223 -0.059 0.000 2.056 269 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 269 L C 2.559 179.408 176.870 -0.034 0.000 1.078 269 L CA 1.584 56.398 54.840 -0.042 0.000 0.749 269 L CB -0.531 41.502 42.059 -0.043 0.000 0.901 269 L HN 0.456 nan 8.230 nan 0.000 0.433 270 E N -0.061 120.113 120.200 -0.044 0.000 2.150 270 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 270 E C 1.971 178.558 176.600 -0.021 0.000 0.985 270 E CA 0.910 57.292 56.400 -0.030 0.000 0.814 270 E CB -0.026 29.652 29.700 -0.036 0.000 0.752 270 E HN 0.509 nan 8.360 nan 0.000 0.466 271 E N 0.609 120.795 120.200 -0.024 0.000 2.268 271 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 271 E C 1.973 178.565 176.600 -0.013 0.000 0.995 271 E CA 0.360 56.750 56.400 -0.016 0.000 0.836 271 E CB -0.007 29.682 29.700 -0.018 0.000 0.763 271 E HN 0.285 nan 8.360 nan 0.000 0.491 272 L N 0.633 121.847 121.223 -0.015 0.000 2.261 272 L HA -0.166 4.174 4.340 -0.000 0.000 0.216 272 L C 2.124 178.989 176.870 -0.008 0.000 1.114 272 L CA 1.240 56.073 54.840 -0.011 0.000 0.777 272 L CB -0.313 41.740 42.059 -0.011 0.000 0.910 272 L HN 0.167 nan 8.230 nan 0.000 0.440 273 R N -1.011 119.485 120.500 -0.007 0.000 2.543 273 R HA 0.195 4.535 4.340 -0.000 0.000 0.323 273 R C 0.695 176.994 176.300 -0.002 0.000 1.002 273 R CA -0.094 56.004 56.100 -0.003 0.000 1.106 273 R CB 0.027 30.326 30.300 -0.002 0.000 1.280 273 R HN 0.145 nan 8.270 nan 0.000 0.549 274 S N 0.344 116.042 115.700 -0.004 0.000 2.632 274 S HA 0.237 4.707 4.470 -0.000 0.000 0.267 274 S C 0.893 175.493 174.600 -0.001 0.000 1.276 274 S CA -0.848 57.351 58.200 -0.002 0.000 0.998 274 S CB 1.511 64.710 63.200 -0.003 0.000 0.953 274 S HN 0.012 nan 8.310 nan 0.000 0.547 275 K N 0.973 121.374 120.400 0.001 0.000 2.152 275 K HA -0.007 4.313 4.320 -0.000 0.000 0.206 275 K C 1.554 178.154 176.600 -0.001 0.000 1.048 275 K CA 1.264 57.551 56.287 0.001 0.000 0.933 275 K CB -1.239 31.263 32.500 0.002 0.000 0.721 275 K HN 1.258 nan 8.250 nan 0.000 0.447 276 G N 1.273 110.072 108.800 -0.002 0.000 2.132 276 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.234 276 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.234 276 G C 0.557 175.455 174.900 -0.004 0.000 0.989 276 G CA 0.647 45.745 45.100 -0.004 0.000 0.676 276 G HN 0.315 nan 8.290 nan 0.000 0.522 277 E N 0.696 120.895 120.200 -0.002 0.000 2.072 277 E HA 0.104 4.454 4.350 -0.000 0.000 0.191 277 E C 2.225 178.822 176.600 -0.004 0.000 0.985 277 E CA 1.595 57.993 56.400 -0.003 0.000 0.801 277 E CB -0.061 29.639 29.700 -0.001 0.000 0.750 277 E HN 0.904 nan 8.360 nan 0.000 0.452 278 S N 0.233 115.931 115.700 -0.003 0.000 2.668 278 S HA 0.273 4.743 4.470 -0.000 0.000 0.244 278 S C -0.255 174.341 174.600 -0.007 0.000 1.140 278 S CA -0.874 57.323 58.200 -0.005 0.000 1.134 278 S CB -0.226 62.972 63.200 -0.003 0.000 0.954 278 S HN -0.081 nan 8.310 nan 0.000 0.490 279 N N 2.850 121.546 118.700 -0.008 0.000 2.356 279 N HA 0.079 4.819 4.740 -0.000 0.000 0.252 279 N C 0.899 176.399 175.510 -0.017 0.000 1.241 279 N CA 0.364 53.407 53.050 -0.011 0.000 0.861 279 N CB 0.411 38.891 38.487 -0.012 0.000 1.075 279 N HN 0.641 nan 8.380 nan 0.000 0.461 280 Q N 0.360 120.147 119.800 -0.021 0.000 2.245 280 Q HA 0.270 4.610 4.340 -0.000 0.000 0.236 280 Q C -0.319 175.658 176.000 -0.038 0.000 0.842 280 Q CA 0.205 55.988 55.803 -0.034 0.000 0.945 280 Q CB 0.679 29.390 28.738 -0.045 0.000 1.122 280 Q HN 0.454 nan 8.270 nan 0.000 0.506 281 M N 1.295 120.877 119.600 -0.030 0.000 2.404 281 M HA 0.353 4.833 4.480 -0.000 0.000 0.338 281 M C -0.680 175.603 176.300 -0.028 0.000 1.150 281 M CA -0.743 54.538 55.300 -0.031 0.000 1.016 281 M CB 1.264 33.847 32.600 -0.028 0.000 1.672 281 M HN -0.106 nan 8.290 nan 0.000 0.448 282 N N 2.266 120.949 118.700 -0.028 0.000 2.446 282 N HA 0.246 4.986 4.740 -0.000 0.000 0.265 282 N C 0.235 175.730 175.510 -0.024 0.000 0.975 282 N CA -0.453 52.583 53.050 -0.024 0.000 0.928 282 N CB 1.057 39.531 38.487 -0.022 0.000 1.160 282 N HN 0.600 nan 8.380 nan 0.000 0.495 283 L N 3.248 124.458 121.223 -0.023 0.000 2.079 283 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 283 L C 1.130 177.989 176.870 -0.019 0.000 1.081 283 L CA 1.908 56.734 54.840 -0.023 0.000 0.752 283 L CB -0.468 41.578 42.059 -0.021 0.000 0.896 283 L HN 0.609 nan 8.230 nan 0.000 0.433 284 D N -0.953 119.438 120.400 -0.016 0.000 2.158 284 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 284 D C 1.773 178.064 176.300 -0.015 0.000 0.995 284 D CA 2.014 56.006 54.000 -0.013 0.000 0.846 284 D CB -0.184 40.608 40.800 -0.012 0.000 0.941 284 D HN 0.589 nan 8.370 nan 0.000 0.456 285 T N -2.765 111.777 114.554 -0.019 0.000 3.084 285 T HA 0.517 4.867 4.350 -0.000 0.000 0.270 285 T C 0.659 175.344 174.700 -0.025 0.000 1.008 285 T CA -0.219 61.868 62.100 -0.021 0.000 0.900 285 T CB 0.340 69.195 68.868 -0.023 0.000 1.084 285 T HN 0.110 nan 8.240 nan 0.000 0.538 286 A N 2.010 124.816 122.820 -0.025 0.000 2.540 286 A HA 0.575 4.895 4.320 -0.000 0.000 0.239 286 A C 0.741 178.312 177.584 -0.022 0.000 1.061 286 A CA 0.142 52.164 52.037 -0.025 0.000 0.758 286 A CB -0.126 18.858 19.000 -0.027 0.000 0.991 286 A HN 1.063 nan 8.150 nan 0.000 0.502 287 S N 0.371 116.058 115.700 -0.021 0.000 2.688 287 S HA 0.482 4.952 4.470 -0.000 0.000 0.275 287 S C 0.590 175.183 174.600 -0.011 0.000 1.175 287 S CA 0.082 58.269 58.200 -0.023 0.000 0.818 287 S CB 0.901 64.081 63.200 -0.033 0.000 1.157 287 S HN 0.845 nan 8.310 nan 0.000 0.482 288 E N 0.534 120.720 120.200 -0.024 0.000 2.409 288 E HA -0.057 4.293 4.350 -0.000 0.000 0.198 288 E C 0.573 177.168 176.600 -0.008 0.000 1.024 288 E CA 0.613 57.006 56.400 -0.012 0.000 0.861 288 E CB -0.262 29.410 29.700 -0.047 0.000 0.788 288 E HN 0.461 nan 8.360 nan 0.000 0.521 289 K N 0.799 121.182 120.400 -0.028 0.000 2.486 289 K HA 0.042 4.362 4.320 -0.000 0.000 0.194 289 K C 1.671 178.231 176.600 -0.066 0.000 1.033 289 K CA 0.454 56.715 56.287 -0.043 0.000 1.004 289 K CB 0.101 32.572 32.500 -0.049 0.000 0.798 289 K HN 0.348 nan 8.250 nan 0.000 0.495 290 Q N -0.996 118.760 119.800 -0.072 0.000 2.424 290 Q HA 0.063 4.403 4.340 -0.000 0.000 0.204 290 Q C -0.478 175.263 176.000 -0.432 0.000 0.933 290 Q CA 0.441 56.114 55.803 -0.216 0.000 0.929 290 Q CB 0.392 29.004 28.738 -0.210 0.000 1.037 290 Q HN 0.152 nan 8.270 nan 0.000 0.511 291 Y N -0.957 119.320 120.300 -0.038 0.000 2.492 291 Y HA 0.304 4.854 4.550 -0.000 0.000 0.346 291 Y C -0.300 175.603 175.900 0.005 0.000 0.997 291 Y CA -0.938 57.161 58.100 -0.002 0.000 1.025 291 Y CB 2.213 40.641 38.460 -0.054 0.000 1.263 291 Y HN -0.295 nan 8.280 nan 0.000 0.454 292 T N 4.818 119.494 114.554 0.204 0.000 2.837 292 T HA 0.533 4.883 4.350 -0.000 0.000 0.285 292 T C -0.496 174.241 174.700 0.063 0.000 0.984 292 T CA -0.462 61.655 62.100 0.028 0.000 1.049 292 T CB 0.423 69.251 68.868 -0.066 0.000 0.947 292 T HN 0.203 nan 8.240 nan 0.000 0.472 293 I N 3.327 123.847 120.570 -0.085 0.000 2.441 293 I HA 0.475 4.645 4.170 -0.000 0.000 0.295 293 I C -0.722 175.315 176.117 -0.132 0.000 0.994 293 I CA -1.164 60.205 61.300 0.114 0.000 1.144 293 I CB 1.151 39.281 38.000 0.216 0.000 1.314 293 I HN 0.614 nan 8.210 nan 0.000 0.445 294 Y N 5.212 125.681 120.300 0.282 0.000 2.570 294 Y HA 0.676 5.226 4.550 -0.000 0.000 0.345 294 Y C -0.140 175.834 175.900 0.124 0.000 1.014 294 Y CA -0.994 57.233 58.100 0.212 0.000 1.063 294 Y CB 2.329 41.004 38.460 0.358 0.000 1.272 294 Y HN 0.409 nan 8.280 nan 0.000 0.477 295 I N 1.234 121.893 120.570 0.148 0.000 2.647 295 I HA 0.816 4.986 4.170 -0.000 0.000 0.295 295 I C -0.747 175.287 176.117 -0.139 0.000 1.078 295 I CA -0.921 60.399 61.300 0.034 0.000 1.048 295 I CB 1.492 39.500 38.000 0.012 0.000 1.239 295 I HN 0.824 nan 8.210 nan 0.000 0.421 296 A N 4.097 126.747 122.820 -0.284 0.000 2.371 296 A HA 0.611 4.930 4.320 -0.000 0.000 0.257 296 A C 0.052 177.628 177.584 -0.013 0.000 1.089 296 A CA 0.076 51.852 52.037 -0.434 0.000 0.794 296 A CB 0.340 19.057 19.000 -0.471 0.000 1.029 296 A HN 0.737 nan 8.150 nan 0.000 0.488 297 T N -1.941 112.639 114.554 0.043 0.000 2.949 297 T HA 0.610 4.960 4.350 -0.000 0.000 0.287 297 T C 0.994 175.743 174.700 0.081 0.000 1.034 297 T CA -0.058 62.109 62.100 0.111 0.000 1.018 297 T CB 1.484 70.439 68.868 0.144 0.000 1.135 297 T HN 1.235 nan 8.240 nan 0.000 0.532 298 A N 0.826 123.684 122.820 0.062 0.000 2.121 298 A HA 0.047 4.367 4.320 -0.000 0.000 0.218 298 A C 2.326 179.938 177.584 0.047 0.000 1.154 298 A CA 1.527 53.586 52.037 0.037 0.000 0.679 298 A CB -1.255 17.752 19.000 0.011 0.000 0.795 298 A HN 1.138 nan 8.150 nan 0.000 0.458 299 S N -2.039 113.700 115.700 0.065 0.000 2.561 299 S HA 0.344 4.814 4.470 -0.000 0.000 0.225 299 S C 1.464 176.113 174.600 0.082 0.000 0.977 299 S CA 1.020 59.260 58.200 0.067 0.000 0.926 299 S CB -0.315 62.929 63.200 0.073 0.000 0.769 299 S HN 1.837 nan 8.310 nan 0.000 0.533 300 G N 0.290 109.152 108.800 0.103 0.000 2.157 300 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.248 300 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.248 300 G C -0.089 174.937 174.900 0.211 0.000 0.979 300 G CA 0.224 45.406 45.100 0.136 0.000 0.650 300 G HN 0.742 nan 8.290 nan 0.000 0.529 301 Q N -0.275 119.644 119.800 0.199 0.000 2.306 301 Q HA 0.677 5.017 4.340 -0.000 0.000 0.241 301 Q C -0.473 175.753 176.000 0.376 0.000 0.948 301 Q CA -0.511 55.444 55.803 0.252 0.000 0.886 301 Q CB 0.279 29.128 28.738 0.185 0.000 1.227 301 Q HN 0.243 nan 8.270 nan 0.000 0.457 302 F N 2.285 122.280 119.950 0.074 0.000 2.293 302 F HA 0.293 4.820 4.527 -0.000 0.000 0.370 302 F C 0.021 175.970 175.800 0.248 0.000 1.090 302 F CA -0.822 57.248 58.000 0.118 0.000 1.133 302 F CB 1.262 40.267 39.000 0.008 0.000 1.360 302 F HN 0.338 nan 8.300 nan 0.000 0.489 303 T N 3.469 118.195 114.554 0.288 0.000 2.832 303 T HA 0.201 4.551 4.350 -0.000 0.000 0.296 303 T C 0.214 175.018 174.700 0.174 0.000 0.968 303 T CA -0.458 61.776 62.100 0.225 0.000 1.107 303 T CB 1.085 70.053 68.868 0.167 0.000 0.916 303 T HN 0.096 nan 8.240 nan 0.000 0.517 304 V N 5.533 125.507 119.914 0.099 0.000 2.521 304 V HA 0.137 4.257 4.120 -0.000 0.000 0.286 304 V C 0.483 176.488 176.094 -0.148 0.000 1.034 304 V CA -0.252 61.959 62.300 -0.148 0.000 1.045 304 V CB 0.107 31.825 31.823 -0.175 0.000 0.974 304 V HN 0.675 nan 8.190 nan 0.000 0.480 305 L N 4.533 125.636 121.223 -0.201 0.000 2.292 305 L HA 0.371 4.711 4.340 -0.000 0.000 0.284 305 L C 0.660 177.335 176.870 -0.324 0.000 1.065 305 L CA -0.272 54.443 54.840 -0.208 0.000 0.806 305 L CB 0.931 42.914 42.059 -0.127 0.000 1.175 305 L HN 0.655 nan 8.230 nan 0.000 0.431 306 D N 2.379 122.385 120.400 -0.657 0.000 2.424 306 D HA -0.023 4.617 4.640 -0.000 0.000 0.244 306 D C 1.100 177.078 176.300 -0.537 0.000 1.134 306 D CA 0.313 53.876 54.000 -0.728 0.000 0.881 306 D CB 1.946 42.055 40.800 -1.151 0.000 1.191 306 D HN 0.740 nan 8.370 nan 0.000 0.445 307 G N 2.218 110.848 108.800 -0.283 0.000 2.462 307 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 307 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 307 G C 1.506 176.361 174.900 -0.075 0.000 1.121 307 G CA 1.148 46.167 45.100 -0.134 0.000 0.758 307 G HN 0.568 nan 8.290 nan 0.000 0.559 308 S N -0.219 115.414 115.700 -0.112 0.000 2.489 308 S HA 0.193 4.663 4.470 -0.000 0.000 0.228 308 S C 0.667 175.401 174.600 0.222 0.000 0.995 308 S CA -0.365 57.861 58.200 0.042 0.000 0.934 308 S CB -0.252 62.979 63.200 0.052 0.000 0.771 308 S HN -0.009 nan 8.310 nan 0.000 0.522 309 F N 4.297 124.275 119.950 0.047 0.000 2.538 309 F HA 0.360 4.887 4.527 -0.000 0.000 0.371 309 F C 1.366 177.199 175.800 0.055 0.000 1.087 309 F CA -1.501 56.532 58.000 0.054 0.000 1.250 309 F CB -0.093 38.935 39.000 0.048 0.000 1.110 309 F HN 0.234 nan 8.300 nan 0.000 0.570 310 S N 4.104 119.941 115.700 0.228 0.000 2.592 310 S HA 0.277 4.747 4.470 -0.000 0.000 0.271 310 S C 1.217 175.875 174.600 0.096 0.000 1.326 310 S CA -0.835 57.440 58.200 0.124 0.000 1.024 310 S CB 0.775 64.017 63.200 0.069 0.000 0.921 310 S HN 0.597 nan 8.310 nan 0.000 0.527 311 L N 1.384 122.637 121.223 0.050 0.000 2.131 311 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 311 L C 2.847 179.728 176.870 0.018 0.000 1.092 311 L CA 1.804 56.654 54.840 0.016 0.000 0.759 311 L CB -0.862 41.177 42.059 -0.034 0.000 0.903 311 L HN 0.897 nan 8.230 nan 0.000 0.435 312 E N 0.736 120.945 120.200 0.014 0.000 2.077 312 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 312 E C 2.297 178.911 176.600 0.024 0.000 0.989 312 E CA 1.321 57.730 56.400 0.016 0.000 0.800 312 E CB -0.589 29.114 29.700 0.005 0.000 0.746 312 E HN 0.519 nan 8.360 nan 0.000 0.452 313 L N 1.418 122.652 121.223 0.017 0.000 2.046 313 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 313 L C 2.464 179.364 176.870 0.051 0.000 1.077 313 L CA 1.060 55.892 54.840 -0.014 0.000 0.747 313 L CB -0.074 41.933 42.059 -0.087 0.000 0.896 313 L HN 0.012 nan 8.230 nan 0.000 0.432 314 V N -0.824 119.159 119.914 0.115 0.000 2.407 314 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 314 V C 2.729 178.974 176.094 0.253 0.000 1.055 314 V CA 1.849 64.294 62.300 0.242 0.000 1.049 314 V CB -0.428 31.471 31.823 0.126 0.000 0.662 314 V HN 0.588 nan 8.190 nan 0.000 0.455 315 S N -0.576 115.216 115.700 0.153 0.000 2.355 315 S HA -0.245 4.225 4.470 -0.000 0.000 0.222 315 S C 2.121 176.826 174.600 0.176 0.000 1.031 315 S CA 1.901 60.219 58.200 0.196 0.000 0.993 315 S CB -0.246 63.029 63.200 0.126 0.000 0.859 315 S HN 0.757 nan 8.310 nan 0.000 0.453 316 E N 0.262 120.516 120.200 0.090 0.000 2.051 316 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 316 E C 1.770 178.364 176.600 -0.010 0.000 0.991 316 E CA 1.102 57.520 56.400 0.029 0.000 0.799 316 E CB -0.097 29.599 29.700 -0.007 0.000 0.748 316 E HN 0.453 nan 8.360 nan 0.000 0.449 317 K N -1.331 119.048 120.400 -0.034 0.000 2.323 317 K HA 0.009 4.329 4.320 -0.000 0.000 0.197 317 K C 1.135 177.516 176.600 -0.364 0.000 1.043 317 K CA 0.480 56.623 56.287 -0.241 0.000 0.997 317 K CB 0.397 32.661 32.500 -0.392 0.000 0.807 317 K HN 0.261 nan 8.250 nan 0.000 0.497 318 Y N -2.123 118.221 120.300 0.074 0.000 2.512 318 Y HA 0.076 4.626 4.550 -0.000 0.000 0.268 318 Y C 1.849 177.873 175.900 0.208 0.000 1.102 318 Y CA -0.659 57.513 58.100 0.121 0.000 1.261 318 Y CB 0.282 38.823 38.460 0.135 0.000 1.250 318 Y HN 0.122 nan 8.280 nan 0.000 0.506 319 W N 1.805 123.174 121.300 0.115 0.000 2.674 319 W HA 0.025 4.685 4.660 0.000 0.000 0.298 319 W C 0.322 176.855 176.519 0.022 0.000 1.115 319 W CA 0.859 58.238 57.345 0.056 0.000 1.532 319 W CB 0.273 29.751 29.460 0.031 0.000 1.142 319 W HN -0.190 nan 8.180 nan 0.000 0.528 320 K N 0.395 120.765 120.400 -0.050 0.000 3.160 320 K HA -0.198 4.122 4.320 -0.000 0.000 0.280 320 K C -0.770 175.622 176.600 -0.346 0.000 1.154 320 K CA 0.498 56.685 56.287 -0.167 0.000 0.822 320 K CB -2.052 30.372 32.500 -0.126 0.000 1.239 320 K HN 0.003 nan 8.250 nan 0.000 0.489 321 V N 0.916 120.472 119.914 -0.597 0.000 2.709 321 V HA 0.168 4.288 4.120 -0.000 0.000 0.308 321 V C 0.153 176.108 176.094 -0.232 0.000 1.062 321 V CA -0.970 60.985 62.300 -0.574 0.000 0.901 321 V CB 1.882 33.067 31.823 -1.064 0.000 1.003 321 V HN 0.169 nan 8.190 nan 0.000 0.425 322 N N 4.177 122.818 118.700 -0.098 0.000 3.254 322 N HA 0.226 4.966 4.740 -0.000 0.000 0.308 322 N C -0.414 175.141 175.510 0.076 0.000 1.281 322 N CA 0.328 53.387 53.050 0.015 0.000 1.212 322 N CB -0.391 38.093 38.487 -0.005 0.000 1.478 322 N HN 0.675 nan 8.380 nan 0.000 0.548 323 K N 0.247 120.770 120.400 0.205 0.000 2.533 323 K HA 0.440 4.760 4.320 -0.000 0.000 0.272 323 K C -2.807 174.014 176.600 0.369 0.000 0.985 323 K CA -1.946 54.495 56.287 0.257 0.000 0.876 323 K CB 1.685 34.347 32.500 0.269 0.000 1.452 323 K HN 0.024 nan 8.250 nan 0.000 0.439 324 P HA -0.003 nan 4.420 nan 0.000 0.266 324 P C -0.635 176.585 177.300 -0.133 0.000 1.195 324 P CA 0.139 63.262 63.100 0.038 0.000 0.768 324 P CB 0.423 32.129 31.700 0.010 0.000 0.838 325 M N 2.448 121.739 119.600 -0.515 0.000 2.238 325 M HA 0.078 4.558 4.480 -0.000 0.000 0.347 325 M C -0.052 175.598 176.300 -1.085 0.000 1.173 325 M CA 0.686 55.175 55.300 -1.351 0.000 1.147 325 M CB 0.343 32.329 32.600 -1.024 0.000 1.547 325 M HN 0.280 nan 8.290 nan 0.000 0.455 326 E N 5.151 124.481 120.200 -1.450 0.000 2.129 326 E HA 0.475 4.825 4.350 -0.000 0.000 0.268 326 E C -1.376 174.809 176.600 -0.692 0.000 0.900 326 E CA -0.353 55.570 56.400 -0.795 0.000 0.755 326 E CB 1.357 30.806 29.700 -0.418 0.000 1.117 326 E HN 0.618 nan 8.360 nan 0.000 0.410 327 L N 2.919 123.728 121.223 -0.689 0.000 2.323 327 L HA 0.575 4.915 4.340 -0.000 0.000 0.265 327 L C -0.972 175.673 176.870 -0.375 0.000 1.012 327 L CA -1.113 53.448 54.840 -0.465 0.000 0.820 327 L CB 1.110 42.768 42.059 -0.669 0.000 1.334 327 L HN 0.511 nan 8.230 nan 0.000 0.427 328 Y N 0.179 120.615 120.300 0.226 0.000 2.524 328 Y HA 0.557 5.107 4.550 -0.000 0.000 0.344 328 Y C -0.484 175.786 175.900 0.616 0.000 1.012 328 Y CA -0.792 57.513 58.100 0.342 0.000 1.068 328 Y CB 1.845 40.439 38.460 0.223 0.000 1.249 328 Y HN 0.392 nan 8.280 nan 0.000 0.468 329 Y N -0.505 120.145 120.300 0.582 0.000 2.576 329 Y HA 0.981 5.531 4.550 -0.000 0.000 0.346 329 Y C -1.333 174.862 175.900 0.492 0.000 1.018 329 Y CA -2.002 56.386 58.100 0.480 0.000 1.050 329 Y CB 1.498 39.970 38.460 0.020 0.000 1.280 329 Y HN 0.701 nan 8.280 nan 0.000 0.474 330 A N 2.491 125.747 122.820 0.726 0.000 2.488 330 A HA 0.767 5.087 4.320 -0.000 0.000 0.298 330 A C -3.298 174.554 177.584 0.447 0.000 1.044 330 A CA -2.115 50.218 52.037 0.494 0.000 0.693 330 A CB 1.438 20.613 19.000 0.291 0.000 1.272 330 A HN 0.526 nan 8.150 nan 0.000 0.402 331 P HA 0.237 nan 4.420 nan 0.000 0.268 331 P C 0.314 177.543 177.300 -0.119 0.000 1.204 331 P CA 0.333 63.305 63.100 -0.213 0.000 0.768 331 P CB 0.577 32.170 31.700 -0.179 0.000 0.842 332 T N 0.726 115.164 114.554 -0.193 0.000 2.897 332 T HA 0.494 4.844 4.350 -0.000 0.000 0.294 332 T C -0.123 174.517 174.700 -0.100 0.000 1.004 332 T CA -0.442 61.598 62.100 -0.100 0.000 1.106 332 T CB 0.742 69.550 68.868 -0.100 0.000 0.949 332 T HN 0.692 nan 8.240 nan 0.000 0.520 333 K N 0.000 120.363 120.400 -0.062 0.000 2.780 333 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 333 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 333 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543