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 1iv5_1_B DATA FIRST_RESID 213 DATA SEQUENCE FVNKDQIAKD VKQFYDQALQ QAVVDDDANN AKAVVKTFHE TLDccGSSTL DATA SEQUENCE TALTTSVLKN NLcPSGSNII SNLFKEDcHQ KIDDLFSGKH 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 213 F HA 0.000 nan 4.527 nan 0.000 0.279 213 F C 0.000 175.805 175.800 0.008 0.000 0.967 213 F CA 0.000 58.006 58.000 0.010 0.000 1.383 213 F CB 0.000 39.005 39.000 0.008 0.000 1.145 214 V N 1.124 121.030 119.914 -0.015 0.000 2.681 214 V HA -0.072 4.048 4.120 0.000 0.000 0.306 214 V C 0.821 176.877 176.094 -0.063 0.000 1.077 214 V CA 0.142 62.430 62.300 -0.021 0.000 1.224 214 V CB 0.332 32.126 31.823 -0.048 0.000 0.879 214 V HN 0.813 nan 8.190 nan 0.000 0.494 215 N N 3.541 122.269 118.700 0.046 0.000 2.414 215 N HA -0.043 4.697 4.740 0.000 0.000 0.268 215 N C 1.314 176.801 175.510 -0.038 0.000 1.286 215 N CA 0.285 53.385 53.050 0.083 0.000 0.896 215 N CB 0.381 38.926 38.487 0.097 0.000 1.093 215 N HN 0.962 nan 8.380 nan 0.000 0.480 216 K N 4.445 124.817 120.400 -0.046 0.000 2.015 216 K HA -0.276 4.044 4.320 0.000 0.000 0.216 216 K C 0.505 177.040 176.600 -0.108 0.000 1.052 216 K CA 2.063 58.306 56.287 -0.075 0.000 0.937 216 K CB -0.090 32.409 32.500 -0.002 0.000 0.719 216 K HN 0.593 nan 8.250 nan 0.000 0.446 217 D N 0.337 120.717 120.400 -0.033 0.000 2.116 217 D HA -0.224 4.416 4.640 0.000 0.000 0.193 217 D C 2.168 178.407 176.300 -0.102 0.000 0.998 217 D CA 1.668 55.636 54.000 -0.054 0.000 0.836 217 D CB -0.303 40.495 40.800 -0.003 0.000 0.951 217 D HN 0.412 nan 8.370 nan 0.000 0.449 218 Q N 0.824 120.578 119.800 -0.076 0.000 2.119 218 Q HA -0.067 4.273 4.340 0.000 0.000 0.201 218 Q C 2.134 178.045 176.000 -0.149 0.000 0.972 218 Q CA 0.945 56.700 55.803 -0.081 0.000 0.847 218 Q CB -0.281 28.435 28.738 -0.037 0.000 0.903 218 Q HN 0.367 nan 8.270 nan 0.000 0.433 219 I N -0.002 120.431 120.570 -0.228 0.000 2.353 219 I HA -0.154 4.016 4.170 0.000 0.000 0.248 219 I C 2.178 177.969 176.117 -0.544 0.000 1.119 219 I CA 0.892 61.987 61.300 -0.342 0.000 1.417 219 I CB -0.642 37.120 38.000 -0.397 0.000 1.078 219 I HN 0.256 nan 8.210 nan 0.000 0.421 220 A N 1.079 123.518 122.820 -0.636 0.000 2.015 220 A HA -0.164 4.156 4.320 0.000 0.000 0.219 220 A C 2.310 179.732 177.584 -0.270 0.000 1.163 220 A CA 1.360 53.030 52.037 -0.611 0.000 0.646 220 A CB -0.347 18.428 19.000 -0.374 0.000 0.806 220 A HN 0.333 nan 8.150 nan 0.000 0.448 221 K N -0.537 119.744 120.400 -0.199 0.000 2.103 221 K HA -0.090 4.230 4.320 0.000 0.000 0.204 221 K C 1.175 177.722 176.600 -0.088 0.000 1.052 221 K CA 1.443 57.656 56.287 -0.122 0.000 0.945 221 K CB -0.156 32.293 32.500 -0.085 0.000 0.722 221 K HN 0.396 nan 8.250 nan 0.000 0.443 222 D N 0.070 120.415 120.400 -0.091 0.000 2.224 222 D HA -0.089 4.551 4.640 0.000 0.000 0.205 222 D C 1.591 177.918 176.300 0.044 0.000 0.965 222 D CA 0.575 54.562 54.000 -0.023 0.000 0.852 222 D CB 0.279 41.058 40.800 -0.034 0.000 0.947 222 D HN -0.104 nan 8.370 nan 0.000 0.494 223 V N 0.401 120.322 119.914 0.013 0.000 2.649 223 V HA -0.122 3.998 4.120 0.000 0.000 0.248 223 V C 1.925 178.148 176.094 0.215 0.000 1.054 223 V CA 1.177 63.586 62.300 0.182 0.000 1.073 223 V CB -0.183 31.807 31.823 0.278 0.000 0.699 223 V HN 0.101 nan 8.190 nan 0.000 0.463 224 K N 0.157 120.589 120.400 0.053 0.000 2.063 224 K HA -0.250 4.070 4.320 0.000 0.000 0.208 224 K C 2.238 178.869 176.600 0.052 0.000 1.048 224 K CA 1.746 58.009 56.287 -0.040 0.000 0.928 224 K CB -0.220 32.059 32.500 -0.369 0.000 0.713 224 K HN 0.452 nan 8.250 nan 0.000 0.442 225 Q N -0.038 119.786 119.800 0.040 0.000 2.119 225 Q HA -0.160 4.180 4.340 0.000 0.000 0.201 225 Q C 1.922 177.963 176.000 0.068 0.000 0.972 225 Q CA 1.274 57.105 55.803 0.047 0.000 0.847 225 Q CB -0.067 28.694 28.738 0.037 0.000 0.903 225 Q HN 0.346 nan 8.270 nan 0.000 0.433 226 F N 0.086 120.035 119.950 -0.001 0.000 2.186 226 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 226 F C 1.931 177.672 175.800 -0.098 0.000 1.090 226 F CA 1.501 59.487 58.000 -0.023 0.000 1.307 226 F CB -0.382 38.635 39.000 0.029 0.000 1.019 226 F HN 0.223 nan 8.300 nan 0.000 0.489 227 Y N 1.195 121.396 120.300 -0.165 0.000 2.220 227 Y HA -0.153 4.397 4.550 -0.000 0.000 0.291 227 Y C 2.180 177.922 175.900 -0.264 0.000 1.129 227 Y CA 1.918 59.776 58.100 -0.403 0.000 1.161 227 Y CB -0.859 37.438 38.460 -0.271 0.000 0.997 227 Y HN 0.025 nan 8.280 nan 0.000 0.522 228 D N 0.383 120.693 120.400 -0.151 0.000 2.116 228 D HA -0.246 4.394 4.640 0.000 0.000 0.193 228 D C 2.019 178.135 176.300 -0.306 0.000 0.998 228 D CA 2.085 55.979 54.000 -0.177 0.000 0.836 228 D CB -0.429 40.388 40.800 0.027 0.000 0.951 228 D HN 0.604 nan 8.370 nan 0.000 0.449 229 Q N 0.336 119.954 119.800 -0.303 0.000 2.124 229 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 229 Q C 2.206 177.965 176.000 -0.401 0.000 0.977 229 Q CA 1.433 57.051 55.803 -0.308 0.000 0.850 229 Q CB -0.135 28.442 28.738 -0.268 0.000 0.901 229 Q HN 0.241 nan 8.270 nan 0.000 0.429 230 A N 0.722 123.192 122.820 -0.584 0.000 1.969 230 A HA -0.136 4.184 4.320 0.000 0.000 0.218 230 A C 2.003 179.339 177.584 -0.412 0.000 1.169 230 A CA 0.785 52.513 52.037 -0.515 0.000 0.635 230 A CB -0.442 18.195 19.000 -0.605 0.000 0.810 230 A HN 0.281 nan 8.150 nan 0.000 0.445 231 L N 0.164 121.075 121.223 -0.520 0.000 1.970 231 L HA -0.197 4.143 4.340 0.000 0.000 0.212 231 L C 2.244 178.963 176.870 -0.253 0.000 1.071 231 L CA 2.277 56.857 54.840 -0.433 0.000 0.751 231 L CB -0.981 40.772 42.059 -0.509 0.000 0.889 231 L HN 0.514 nan 8.230 nan 0.000 0.432 232 Q N -1.128 118.540 119.800 -0.221 0.000 2.591 232 Q HA -0.169 4.171 4.340 0.000 0.000 0.219 232 Q C 1.456 177.377 176.000 -0.131 0.000 0.981 232 Q CA 0.780 56.496 55.803 -0.145 0.000 0.945 232 Q CB -0.039 28.626 28.738 -0.122 0.000 0.985 232 Q HN 0.672 nan 8.270 nan 0.000 0.542 233 Q N -1.911 117.796 119.800 -0.156 0.000 2.360 233 Q HA 0.210 4.550 4.340 0.000 0.000 0.261 233 Q C 1.499 177.433 176.000 -0.110 0.000 0.802 233 Q CA 0.434 56.161 55.803 -0.126 0.000 0.983 233 Q CB 0.353 29.005 28.738 -0.143 0.000 1.211 233 Q HN 0.293 nan 8.270 nan 0.000 0.523 234 A N 1.206 123.948 122.820 -0.130 0.000 2.248 234 A HA -0.039 4.281 4.320 0.000 0.000 0.210 234 A C 1.988 179.530 177.584 -0.070 0.000 1.174 234 A CA 1.109 53.087 52.037 -0.098 0.000 0.750 234 A CB -0.501 18.432 19.000 -0.112 0.000 0.780 234 A HN 0.243 nan 8.150 nan 0.000 0.478 235 V N -3.388 116.483 119.914 -0.071 0.000 2.725 235 V HA 0.111 4.231 4.120 0.000 0.000 0.247 235 V C 1.278 177.347 176.094 -0.041 0.000 1.058 235 V CA 0.785 63.055 62.300 -0.050 0.000 1.080 235 V CB -0.597 31.196 31.823 -0.051 0.000 0.713 235 V HN 0.210 nan 8.190 nan 0.000 0.465 236 V N 2.588 122.475 119.914 -0.045 0.000 2.247 236 V HA 0.281 4.401 4.120 0.000 0.000 0.262 236 V C 0.875 176.948 176.094 -0.034 0.000 1.096 236 V CA -0.189 62.089 62.300 -0.036 0.000 0.895 236 V CB -0.167 31.633 31.823 -0.037 0.000 1.141 236 V HN 0.498 nan 8.190 nan 0.000 0.478 237 D N 2.582 122.965 120.400 -0.028 0.000 2.218 237 D HA -0.219 4.421 4.640 0.000 0.000 0.194 237 D C 1.154 177.441 176.300 -0.022 0.000 1.007 237 D CA 1.513 55.499 54.000 -0.024 0.000 0.879 237 D CB -0.222 40.568 40.800 -0.017 0.000 0.918 237 D HN 0.688 nan 8.370 nan 0.000 0.449 238 D N 1.484 121.872 120.400 -0.021 0.000 2.899 238 D HA -0.122 4.518 4.640 0.000 0.000 0.254 238 D C -0.151 176.138 176.300 -0.020 0.000 1.320 238 D CA 0.701 54.690 54.000 -0.018 0.000 0.929 238 D CB -0.038 40.751 40.800 -0.018 0.000 1.148 238 D HN 0.097 nan 8.370 nan 0.000 0.571 239 D N 2.884 123.275 120.400 -0.016 0.000 2.927 239 D HA -0.244 4.396 4.640 0.000 0.000 0.236 239 D C 1.011 177.299 176.300 -0.020 0.000 1.163 239 D CA 0.796 54.787 54.000 -0.015 0.000 0.801 239 D CB -1.074 39.718 40.800 -0.013 0.000 0.975 239 D HN 0.493 nan 8.370 nan 0.000 0.413 240 A N 3.693 126.500 122.820 -0.021 0.000 2.117 240 A HA -0.310 4.010 4.320 0.000 0.000 0.224 240 A C 1.409 178.976 177.584 -0.029 0.000 1.167 240 A CA 2.049 54.069 52.037 -0.027 0.000 0.664 240 A CB -0.590 18.397 19.000 -0.022 0.000 0.811 240 A HN 1.289 nan 8.150 nan 0.000 0.470 241 N N -0.755 117.934 118.700 -0.018 0.000 2.702 241 N HA -0.379 4.361 4.740 0.000 0.000 0.255 241 N C -0.075 175.430 175.510 -0.007 0.000 0.983 241 N CA 1.673 54.716 53.050 -0.012 0.000 0.768 241 N CB -2.632 35.845 38.487 -0.016 0.000 0.918 241 N HN 1.149 nan 8.380 nan 0.000 0.540 242 N N -3.435 115.263 118.700 -0.003 0.000 2.656 242 N HA -0.348 4.392 4.740 0.000 0.000 0.244 242 N C 1.020 176.525 175.510 -0.008 0.000 1.151 242 N CA 2.405 55.459 53.050 0.006 0.000 0.865 242 N CB -1.487 37.017 38.487 0.028 0.000 1.177 242 N HN 0.764 nan 8.380 nan 0.000 0.586 243 A N 0.760 123.556 122.820 -0.039 0.000 1.884 243 A HA -0.328 3.992 4.320 0.000 0.000 0.219 243 A C 2.082 179.612 177.584 -0.090 0.000 1.197 243 A CA 2.207 54.190 52.037 -0.091 0.000 0.637 243 A CB -0.613 18.318 19.000 -0.115 0.000 0.827 243 A HN 0.565 nan 8.150 nan 0.000 0.450 244 K N -0.378 119.983 120.400 -0.066 0.000 2.113 244 K HA -0.156 4.164 4.320 0.000 0.000 0.208 244 K C 2.294 178.872 176.600 -0.037 0.000 1.047 244 K CA 1.329 57.581 56.287 -0.058 0.000 0.928 244 K CB -0.454 32.024 32.500 -0.036 0.000 0.716 244 K HN 0.490 nan 8.250 nan 0.000 0.446 245 A N 1.477 124.293 122.820 -0.007 0.000 1.855 245 A HA -0.104 4.216 4.320 0.000 0.000 0.215 245 A C 2.505 180.126 177.584 0.061 0.000 1.191 245 A CA 1.364 53.416 52.037 0.025 0.000 0.613 245 A CB -0.776 18.244 19.000 0.034 0.000 0.829 245 A HN 0.066 nan 8.150 nan 0.000 0.442 246 V N -0.187 119.773 119.914 0.077 0.000 2.324 246 V HA -0.286 3.834 4.120 0.000 0.000 0.250 246 V C 2.579 178.797 176.094 0.206 0.000 1.060 246 V CA 2.193 64.602 62.300 0.182 0.000 1.042 246 V CB -0.891 31.013 31.823 0.134 0.000 0.650 246 V HN 0.377 nan 8.190 nan 0.000 0.450 247 V N -0.582 119.320 119.914 -0.020 0.000 2.261 247 V HA -0.295 3.825 4.120 0.000 0.000 0.246 247 V C 2.440 178.399 176.094 -0.226 0.000 1.047 247 V CA 2.358 64.552 62.300 -0.177 0.000 1.015 247 V CB -0.643 30.992 31.823 -0.313 0.000 0.642 247 V HN 0.513 nan 8.190 nan 0.000 0.446 248 K N -0.419 119.917 120.400 -0.107 0.000 2.074 248 K HA -0.215 4.105 4.320 0.000 0.000 0.209 248 K C 2.219 178.871 176.600 0.087 0.000 1.048 248 K CA 2.110 58.386 56.287 -0.018 0.000 0.926 248 K CB -0.334 32.178 32.500 0.021 0.000 0.713 248 K HN 0.529 nan 8.250 nan 0.000 0.444 249 T N 0.626 115.252 114.554 0.120 0.000 2.652 249 T HA -0.141 4.209 4.350 0.000 0.000 0.267 249 T C 1.571 176.361 174.700 0.151 0.000 1.039 249 T CA 1.573 63.744 62.100 0.118 0.000 1.153 249 T CB -0.401 68.535 68.868 0.113 0.000 0.863 249 T HN 0.129 nan 8.240 nan 0.000 0.428 250 F N 1.188 121.196 119.950 0.096 0.000 2.126 250 F HA -0.118 4.409 4.527 0.000 0.000 0.299 250 F C 2.428 178.340 175.800 0.188 0.000 1.096 250 F CA 1.261 59.349 58.000 0.146 0.000 1.255 250 F CB -0.693 38.451 39.000 0.239 0.000 0.997 250 F HN 0.431 nan 8.300 nan 0.000 0.479 251 H N -1.002 118.235 119.070 0.278 0.000 2.353 251 H HA -0.121 4.435 4.556 0.000 0.000 0.300 251 H C 2.019 177.395 175.328 0.080 0.000 1.090 251 H CA 1.244 57.383 56.048 0.153 0.000 1.327 251 H CB -0.038 29.812 29.762 0.146 0.000 1.383 251 H HN 0.371 nan 8.280 nan 0.000 0.508 252 E N 0.030 120.345 120.200 0.191 0.000 2.076 252 E HA -0.078 4.272 4.350 0.000 0.000 0.190 252 E C 2.158 178.783 176.600 0.041 0.000 0.979 252 E CA 1.136 57.592 56.400 0.093 0.000 0.807 252 E CB 0.069 29.809 29.700 0.066 0.000 0.761 252 E HN 0.332 nan 8.360 nan 0.000 0.454 253 T N 1.498 116.063 114.554 0.017 0.000 2.674 253 T HA -0.110 4.240 4.350 0.000 0.000 0.265 253 T C 1.554 176.227 174.700 -0.046 0.000 1.039 253 T CA 0.871 62.945 62.100 -0.043 0.000 1.150 253 T CB -0.046 68.751 68.868 -0.119 0.000 0.864 253 T HN -0.028 nan 8.240 nan 0.000 0.427 254 L N 0.838 122.049 121.223 -0.020 0.000 2.567 254 L HA 0.267 4.607 4.340 0.000 0.000 0.225 254 L C 0.302 177.158 176.870 -0.024 0.000 1.119 254 L CA 0.398 55.223 54.840 -0.025 0.000 0.871 254 L CB -0.988 41.079 42.059 0.013 0.000 1.036 254 L HN 0.323 nan 8.230 nan 0.000 0.459 255 D N -0.388 120.012 120.400 -0.001 0.000 3.133 255 D HA -0.197 4.443 4.640 0.000 0.000 0.239 255 D C -0.238 176.040 176.300 -0.038 0.000 1.136 255 D CA 0.875 54.865 54.000 -0.016 0.000 0.898 255 D CB -0.858 39.913 40.800 -0.048 0.000 0.959 255 D HN 0.447 nan 8.370 nan 0.000 0.415 256 c N -0.092 118.480 118.600 -0.045 0.000 3.314 256 c HA 0.865 5.435 4.570 0.000 0.000 0.344 256 c C -0.416 173.473 174.090 -0.334 0.000 1.461 256 c CA -0.604 55.652 56.329 -0.122 0.000 1.249 256 c CB 1.912 44.363 42.510 -0.098 0.000 1.632 256 c HN 0.947 nan 8.230 nan 0.000 0.452 257 c N 2.155 120.519 118.600 -0.392 0.000 3.102 257 c HA 0.734 5.304 4.570 0.000 0.000 0.363 257 c C 0.634 174.561 174.090 -0.272 0.000 1.048 257 c CA 1.803 57.763 56.329 -0.615 0.000 1.330 257 c CB -0.171 42.159 42.510 -0.300 0.000 1.771 257 c HN 3.000 nan 8.230 nan 0.000 0.526 258 G N 3.981 112.732 108.800 -0.080 0.000 2.693 258 G HA2 0.213 4.173 3.960 0.000 0.000 0.226 258 G HA3 0.213 4.173 3.960 0.000 0.000 0.226 258 G C -0.404 174.499 174.900 0.005 0.000 1.354 258 G CA 0.165 45.328 45.100 0.105 0.000 0.873 258 G HN 2.101 nan 8.290 nan 0.000 0.562 259 S N -1.744 113.920 115.700 -0.059 0.000 2.595 259 S HA 0.741 5.211 4.470 0.000 0.000 0.281 259 S C 1.503 176.036 174.600 -0.111 0.000 1.117 259 S CA 0.816 58.897 58.200 -0.199 0.000 0.873 259 S CB 1.501 64.389 63.200 -0.520 0.000 1.108 259 S HN 2.261 nan 8.310 nan 0.000 0.477 260 S N 1.662 117.310 115.700 -0.086 0.000 2.368 260 S HA -0.009 4.461 4.470 0.000 0.000 0.224 260 S C 1.246 175.831 174.600 -0.025 0.000 1.029 260 S CA 1.322 59.501 58.200 -0.035 0.000 0.988 260 S CB -1.460 61.734 63.200 -0.009 0.000 0.838 260 S HN 1.219 nan 8.310 nan 0.000 0.462 261 T N 0.397 114.938 114.554 -0.022 0.000 2.900 261 T HA 0.381 4.731 4.350 0.000 0.000 0.307 261 T C 0.502 175.188 174.700 -0.023 0.000 1.065 261 T CA -0.072 62.030 62.100 0.003 0.000 1.105 261 T CB -0.120 68.785 68.868 0.062 0.000 0.979 261 T HN 0.674 nan 8.240 nan 0.000 0.544 262 L N 1.208 122.427 121.223 -0.007 0.000 3.730 262 L HA -0.224 4.116 4.340 0.000 0.000 0.410 262 L C 1.714 178.570 176.870 -0.023 0.000 1.234 262 L CA 0.481 55.310 54.840 -0.017 0.000 0.911 262 L CB -2.820 39.225 42.059 -0.023 0.000 1.942 262 L HN 0.945 nan 8.230 nan 0.000 0.860 263 T N -0.480 114.062 114.554 -0.019 0.000 2.665 263 T HA -0.246 4.104 4.350 0.000 0.000 0.268 263 T C 1.916 176.605 174.700 -0.018 0.000 1.035 263 T CA 2.111 64.199 62.100 -0.020 0.000 1.151 263 T CB 0.024 68.882 68.868 -0.016 0.000 0.862 263 T HN 0.680 nan 8.240 nan 0.000 0.438 264 A N 1.325 124.135 122.820 -0.017 0.000 1.845 264 A HA -0.005 4.315 4.320 0.000 0.000 0.215 264 A C 2.334 179.907 177.584 -0.019 0.000 1.195 264 A CA 1.274 53.300 52.037 -0.017 0.000 0.616 264 A CB -1.040 17.950 19.000 -0.017 0.000 0.832 264 A HN 0.461 nan 8.150 nan 0.000 0.443 265 L N -0.515 120.694 121.223 -0.024 0.000 2.051 265 L HA -0.256 4.084 4.340 0.000 0.000 0.214 265 L C 2.810 179.670 176.870 -0.016 0.000 1.076 265 L CA 2.099 56.920 54.840 -0.031 0.000 0.758 265 L CB -1.097 40.933 42.059 -0.047 0.000 0.890 265 L HN 0.422 nan 8.230 nan 0.000 0.433 266 T N -1.365 113.184 114.554 -0.008 0.000 2.746 266 T HA -0.173 4.177 4.350 0.000 0.000 0.267 266 T C 1.832 176.534 174.700 0.003 0.000 1.039 266 T CA 1.895 63.999 62.100 0.007 0.000 1.142 266 T CB -0.233 68.632 68.868 -0.005 0.000 0.866 266 T HN 0.375 nan 8.240 nan 0.000 0.444 267 T N 1.350 115.899 114.554 -0.008 0.000 2.833 267 T HA -0.106 4.244 4.350 0.000 0.000 0.269 267 T C 2.291 176.988 174.700 -0.005 0.000 1.054 267 T CA 1.425 63.519 62.100 -0.011 0.000 1.135 267 T CB -0.358 68.501 68.868 -0.015 0.000 0.869 267 T HN 0.405 nan 8.240 nan 0.000 0.466 268 S N 1.034 116.731 115.700 -0.005 0.000 2.357 268 S HA -0.098 4.372 4.470 0.000 0.000 0.221 268 S C 2.367 176.970 174.600 0.004 0.000 1.031 268 S CA 1.410 59.607 58.200 -0.006 0.000 0.982 268 S CB -0.519 62.673 63.200 -0.014 0.000 0.853 268 S HN 0.430 nan 8.310 nan 0.000 0.458 269 V N 1.046 120.970 119.914 0.016 0.000 2.295 269 V HA -0.033 4.087 4.120 0.000 0.000 0.246 269 V C 2.436 178.562 176.094 0.054 0.000 1.049 269 V CA 1.901 64.225 62.300 0.040 0.000 1.024 269 V CB -1.327 30.548 31.823 0.087 0.000 0.648 269 V HN 0.564 nan 8.190 nan 0.000 0.447 270 L N -0.066 121.185 121.223 0.046 0.000 2.042 270 L HA -0.182 4.158 4.340 0.000 0.000 0.210 270 L C 2.783 179.667 176.870 0.022 0.000 1.076 270 L CA 2.357 57.218 54.840 0.035 0.000 0.749 270 L CB -0.533 41.531 42.059 0.008 0.000 0.893 270 L HN 0.348 nan 8.230 nan 0.000 0.432 271 K N 0.680 121.087 120.400 0.012 0.000 2.148 271 K HA -0.158 4.162 4.320 0.000 0.000 0.204 271 K C 0.902 177.508 176.600 0.010 0.000 1.050 271 K CA 1.652 57.943 56.287 0.006 0.000 0.942 271 K CB -0.374 32.126 32.500 -0.001 0.000 0.724 271 K HN 0.577 nan 8.250 nan 0.000 0.446 272 N N 1.691 120.399 118.700 0.014 0.000 2.375 272 N HA -0.034 4.706 4.740 0.000 0.000 0.220 272 N C -0.592 174.931 175.510 0.022 0.000 1.170 272 N CA -0.232 52.825 53.050 0.013 0.000 0.833 272 N CB -0.148 38.342 38.487 0.006 0.000 1.069 272 N HN 0.134 nan 8.380 nan 0.000 0.479 273 N N 0.659 119.376 118.700 0.028 0.000 2.714 273 N HA -0.182 4.558 4.740 0.000 0.000 0.252 273 N C -0.274 175.268 175.510 0.054 0.000 1.014 273 N CA 0.202 53.274 53.050 0.037 0.000 0.735 273 N CB -0.679 37.823 38.487 0.026 0.000 0.924 273 N HN 0.214 nan 8.380 nan 0.000 0.540 274 L N -1.251 120.021 121.223 0.082 0.000 2.693 274 L HA 0.342 4.682 4.340 0.000 0.000 0.235 274 L C 0.105 177.130 176.870 0.257 0.000 1.127 274 L CA 0.390 55.299 54.840 0.116 0.000 0.914 274 L CB 0.243 42.355 42.059 0.089 0.000 1.193 274 L HN 0.495 nan 8.230 nan 0.000 0.502 275 c N 0.846 119.564 118.600 0.196 0.000 3.401 275 c HA 0.386 4.956 4.570 0.000 0.000 0.204 275 c C -2.130 172.013 174.090 0.088 0.000 1.522 275 c CA -1.371 55.062 56.329 0.175 0.000 1.409 275 c CB -0.224 42.323 42.510 0.061 0.000 1.967 275 c HN 0.167 nan 8.230 nan 0.000 0.496 276 P HA 0.121 nan 4.420 nan 0.000 0.267 276 P C 0.496 177.822 177.300 0.042 0.000 1.200 276 P CA 0.764 63.897 63.100 0.056 0.000 0.772 276 P CB 0.744 32.477 31.700 0.055 0.000 0.855 277 S N 0.976 116.695 115.700 0.031 0.000 2.389 277 S HA 0.643 5.113 4.470 0.000 0.000 0.230 277 S C 0.751 175.366 174.600 0.025 0.000 1.197 277 S CA 0.098 58.314 58.200 0.027 0.000 1.092 277 S CB -0.702 62.512 63.200 0.024 0.000 1.050 277 S HN 0.802 nan 8.310 nan 0.000 0.466 278 G N -0.569 108.244 108.800 0.022 0.000 2.797 278 G HA2 0.217 4.177 3.960 0.000 0.000 0.192 278 G HA3 0.217 4.177 3.960 0.000 0.000 0.192 278 G C -0.116 174.795 174.900 0.017 0.000 1.101 278 G CA 0.497 45.608 45.100 0.018 0.000 0.930 278 G HN 1.067 nan 8.290 nan 0.000 0.512 279 S N -0.355 115.356 115.700 0.019 0.000 6.501 279 S HA 0.449 4.919 4.470 0.000 0.000 0.105 279 S C 1.070 175.682 174.600 0.021 0.000 1.425 279 S CA 1.335 59.545 58.200 0.018 0.000 1.039 279 S CB -0.399 62.812 63.200 0.018 0.000 1.696 279 S HN 1.705 nan 8.310 nan 0.000 0.586 280 N N 0.542 119.260 118.700 0.030 0.000 2.601 280 N HA 0.082 4.822 4.740 0.000 0.000 0.342 280 N C 0.829 176.385 175.510 0.077 0.000 0.589 280 N CA 0.690 53.766 53.050 0.043 0.000 1.513 280 N CB -0.472 38.031 38.487 0.027 0.000 1.677 280 N HN 0.450 nan 8.380 nan 0.000 1.796 281 I N 0.899 121.508 120.570 0.065 0.000 3.035 281 I HA 0.289 4.459 4.170 0.000 0.000 0.271 281 I C 2.138 178.382 176.117 0.211 0.000 1.190 281 I CA 0.408 61.776 61.300 0.114 0.000 1.472 281 I CB 0.265 38.233 38.000 -0.054 0.000 1.116 281 I HN 0.235 nan 8.210 nan 0.000 0.443 282 I N 0.077 120.713 120.570 0.109 0.000 2.852 282 I HA -0.067 4.103 4.170 0.000 0.000 0.264 282 I C 1.243 177.412 176.117 0.087 0.000 1.179 282 I CA 0.314 61.678 61.300 0.107 0.000 1.480 282 I CB 0.347 38.371 38.000 0.039 0.000 1.111 282 I HN 0.128 nan 8.210 nan 0.000 0.441 283 S N 1.244 116.986 115.700 0.069 0.000 3.900 283 S HA 0.142 4.612 4.470 0.000 0.000 0.248 283 S C 0.445 175.076 174.600 0.052 0.000 1.310 283 S CA -0.263 57.964 58.200 0.045 0.000 0.915 283 S CB -0.918 62.306 63.200 0.039 0.000 1.588 283 S HN 0.580 nan 8.310 nan 0.000 0.472 284 N N -0.351 118.371 118.700 0.037 0.000 2.678 284 N HA -0.189 4.551 4.740 0.000 0.000 0.250 284 N C 0.166 175.672 175.510 -0.007 0.000 1.136 284 N CA 0.743 53.799 53.050 0.009 0.000 0.757 284 N CB -0.923 37.565 38.487 0.002 0.000 1.135 284 N HN 0.452 nan 8.380 nan 0.000 0.565 285 L N -1.154 120.094 121.223 0.043 0.000 2.269 285 L HA 0.276 4.616 4.340 0.000 0.000 0.200 285 L C 0.215 176.932 176.870 -0.254 0.000 1.069 285 L CA 1.557 56.375 54.840 -0.037 0.000 0.804 285 L CB 0.149 42.327 42.059 0.197 0.000 0.987 285 L HN 0.085 nan 8.230 nan 0.000 0.468 286 F N 0.476 120.416 119.950 -0.017 0.000 2.550 286 F HA 0.261 4.788 4.527 -0.000 0.000 0.348 286 F C 1.231 177.013 175.800 -0.029 0.000 1.219 286 F CA -1.344 56.645 58.000 -0.019 0.000 1.203 286 F CB 0.206 39.198 39.000 -0.013 0.000 1.436 286 F HN -0.026 nan 8.300 nan 0.000 0.541 287 K N 1.463 121.900 120.400 0.063 0.000 1.987 287 K HA -0.254 4.066 4.320 0.000 0.000 0.232 287 K C -0.543 176.060 176.600 0.005 0.000 1.034 287 K CA 1.961 58.252 56.287 0.006 0.000 1.013 287 K CB -0.353 32.124 32.500 -0.038 0.000 0.736 287 K HN 0.518 nan 8.250 nan 0.000 0.446 288 E N 2.094 122.300 120.200 0.009 0.000 7.549 288 E HA -0.102 4.248 4.350 0.000 0.000 0.402 288 E C -1.320 175.255 176.600 -0.041 0.000 0.538 288 E CA 0.666 57.063 56.400 -0.006 0.000 1.020 288 E CB -0.444 29.247 29.700 -0.015 0.000 0.947 288 E HN 0.785 nan 8.360 nan 0.000 0.262 289 D N 2.058 122.438 120.400 -0.034 0.000 2.228 289 D HA 0.287 4.927 4.640 0.000 0.000 0.247 289 D C 0.896 177.160 176.300 -0.059 0.000 0.995 289 D CA -0.629 53.333 54.000 -0.064 0.000 0.903 289 D CB 1.388 42.146 40.800 -0.069 0.000 1.205 289 D HN 0.394 nan 8.370 nan 0.000 0.459 290 c N 0.662 119.186 118.600 -0.127 0.000 2.411 290 c HA -0.108 4.462 4.570 0.000 0.000 0.279 290 c C 2.302 176.403 174.090 0.019 0.000 1.288 290 c CA 0.538 56.767 56.329 -0.166 0.000 1.764 290 c CB -1.624 40.526 42.510 -0.600 0.000 1.974 290 c HN 0.715 nan 8.230 nan 0.000 0.498 291 H N -0.294 118.744 119.070 -0.053 0.000 2.389 291 H HA -0.172 4.384 4.556 -0.000 0.000 0.299 291 H C 2.411 177.758 175.328 0.032 0.000 1.081 291 H CA 1.390 57.448 56.048 0.016 0.000 1.345 291 H CB 0.008 29.798 29.762 0.047 0.000 1.393 291 H HN 0.384 nan 8.280 nan 0.000 0.520 292 Q N 1.352 121.241 119.800 0.147 0.000 2.016 292 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 292 Q C 2.034 178.085 176.000 0.085 0.000 0.978 292 Q CA 1.321 57.183 55.803 0.100 0.000 0.833 292 Q CB 0.108 28.887 28.738 0.067 0.000 0.895 292 Q HN 0.073 nan 8.270 nan 0.000 0.427 293 K N 0.367 120.802 120.400 0.058 0.000 2.063 293 K HA -0.115 4.205 4.320 0.000 0.000 0.208 293 K C 2.156 178.803 176.600 0.079 0.000 1.048 293 K CA 1.454 57.766 56.287 0.041 0.000 0.928 293 K CB -0.662 31.841 32.500 0.005 0.000 0.713 293 K HN 0.374 nan 8.250 nan 0.000 0.442 294 I N 1.297 121.941 120.570 0.123 0.000 2.179 294 I HA -0.292 3.878 4.170 0.000 0.000 0.242 294 I C 1.861 178.130 176.117 0.254 0.000 1.088 294 I CA 1.298 62.724 61.300 0.210 0.000 1.357 294 I CB -0.373 37.774 38.000 0.244 0.000 1.051 294 I HN 0.122 nan 8.210 nan 0.000 0.409 295 D N 1.062 121.570 120.400 0.181 0.000 2.116 295 D HA -0.201 4.439 4.640 0.000 0.000 0.193 295 D C 1.731 178.128 176.300 0.161 0.000 0.998 295 D CA 1.504 55.603 54.000 0.166 0.000 0.836 295 D CB -0.387 40.477 40.800 0.107 0.000 0.951 295 D HN 0.315 nan 8.370 nan 0.000 0.449 296 D N 0.032 120.502 120.400 0.116 0.000 2.149 296 D HA -0.130 4.510 4.640 0.000 0.000 0.198 296 D C 2.071 178.402 176.300 0.051 0.000 0.990 296 D CA 0.239 54.291 54.000 0.087 0.000 0.839 296 D CB -0.380 40.469 40.800 0.083 0.000 0.948 296 D HN 0.133 nan 8.370 nan 0.000 0.460 297 L N -0.261 120.971 121.223 0.014 0.000 1.989 297 L HA -0.122 4.218 4.340 0.000 0.000 0.211 297 L C 1.592 178.349 176.870 -0.187 0.000 1.071 297 L CA 1.632 56.391 54.840 -0.134 0.000 0.749 297 L CB -0.704 41.197 42.059 -0.264 0.000 0.890 297 L HN -0.043 nan 8.230 nan 0.000 0.431 298 F N -0.912 119.040 119.950 0.003 0.000 2.805 298 F HA 0.022 4.549 4.527 0.000 0.000 0.301 298 F C 1.948 177.745 175.800 -0.005 0.000 1.196 298 F CA 0.684 58.679 58.000 -0.009 0.000 1.439 298 F CB -0.408 38.586 39.000 -0.009 0.000 1.117 298 F HN 0.358 nan 8.300 nan 0.000 0.581 299 S N -1.498 114.269 115.700 0.112 0.000 2.900 299 S HA 0.360 4.830 4.470 0.000 0.000 0.253 299 S C 1.279 175.905 174.600 0.044 0.000 1.029 299 S CA 0.213 58.464 58.200 0.085 0.000 1.096 299 S CB 0.136 63.391 63.200 0.091 0.000 1.067 299 S HN 0.412 nan 8.310 nan 0.000 0.610 300 G N 1.565 110.375 108.800 0.016 0.000 2.203 300 G HA2 -0.352 3.608 3.960 0.000 0.000 0.263 300 G HA3 -0.352 3.608 3.960 0.000 0.000 0.263 300 G C 0.553 175.461 174.900 0.015 0.000 1.012 300 G CA 0.957 46.058 45.100 0.002 0.000 0.749 300 G HN 0.622 nan 8.290 nan 0.000 0.512 301 K N -0.412 120.008 120.400 0.034 0.000 2.051 301 K HA 0.311 4.631 4.320 0.000 0.000 0.212 301 K C 1.307 177.950 176.600 0.072 0.000 1.032 301 K CA 0.852 57.165 56.287 0.043 0.000 0.982 301 K CB -0.167 32.372 32.500 0.065 0.000 1.002 301 K HN 0.610 nan 8.250 nan 0.000 0.452 302 H N 0.000 119.066 119.070 -0.007 0.000 2.539 302 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 302 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 302 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 302 H HN 0.000 nan 8.280 nan 0.000 0.496