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 3jv6_1_D DATA FIRST_RESID 225 DATA SEQUENCE ASNLKISRMD KTAGSVRGGD EVYLLCDKVQ KDDIEVRFYE DDENGWQAFG DATA SEQUENCE DFSPTDVHKQ YAIVFRTPPY HKMKIERPVT VFLQLKRKRG GDVSDSKQFT DATA SEQUENCE YYPVVE 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 225 A HA 0.000 nan 4.320 nan 0.000 0.244 225 A C 0.000 177.589 177.584 0.008 0.000 1.274 225 A CA 0.000 52.039 52.037 0.003 0.000 0.836 225 A CB 0.000 19.002 19.000 0.003 0.000 0.831 226 S N 1.151 116.857 115.700 0.009 0.000 2.617 226 S HA 0.424 4.893 4.470 -0.000 0.000 0.259 226 S C 0.026 174.637 174.600 0.018 0.000 1.301 226 S CA -0.248 57.961 58.200 0.016 0.000 0.984 226 S CB 0.131 63.342 63.200 0.017 0.000 0.954 226 S HN 0.514 nan 8.310 nan 0.000 0.572 227 N N 0.630 119.345 118.700 0.026 0.000 2.477 227 N HA 0.499 5.239 4.740 -0.000 0.000 0.284 227 N C -1.190 174.341 175.510 0.035 0.000 1.182 227 N CA -0.439 52.628 53.050 0.028 0.000 0.949 227 N CB 0.828 39.331 38.487 0.028 0.000 1.204 227 N HN 0.468 nan 8.380 nan 0.000 0.526 228 L N 0.550 121.794 121.223 0.034 0.000 2.385 228 L HA 0.513 4.853 4.340 -0.000 0.000 0.273 228 L C -0.047 176.848 176.870 0.041 0.000 0.990 228 L CA -0.586 54.279 54.840 0.040 0.000 0.821 228 L CB 1.988 44.069 42.059 0.037 0.000 1.279 228 L HN 0.304 nan 8.230 nan 0.000 0.412 229 K N 3.620 124.050 120.400 0.049 0.000 2.523 229 K HA 0.536 4.856 4.320 -0.000 0.000 0.257 229 K C -1.562 175.067 176.600 0.048 0.000 0.932 229 K CA -0.578 55.734 56.287 0.042 0.000 0.812 229 K CB 2.558 35.081 32.500 0.038 0.000 1.326 229 K HN 0.545 nan 8.250 nan 0.000 0.433 230 I N 3.585 124.178 120.570 0.038 0.000 2.307 230 I HA 0.070 4.240 4.170 -0.000 0.000 0.287 230 I C 1.161 177.300 176.117 0.036 0.000 1.054 230 I CA -0.173 61.153 61.300 0.044 0.000 1.218 230 I CB 1.551 39.573 38.000 0.037 0.000 1.398 230 I HN 0.629 nan 8.210 nan 0.000 0.475 231 S N 5.818 121.546 115.700 0.046 0.000 2.349 231 S HA 0.030 4.500 4.470 -0.000 0.000 0.216 231 S C 0.856 175.474 174.600 0.029 0.000 1.033 231 S CA 1.089 59.310 58.200 0.035 0.000 1.021 231 S CB 0.083 63.307 63.200 0.041 0.000 0.968 231 S HN 0.611 nan 8.310 nan 0.000 0.426 232 R N -1.172 119.353 120.500 0.042 0.000 2.831 232 R HA 0.695 5.035 4.340 -0.000 0.000 0.266 232 R C -1.404 174.928 176.300 0.054 0.000 1.051 232 R CA -0.554 55.568 56.100 0.036 0.000 0.943 232 R CB 1.365 31.681 30.300 0.027 0.000 1.228 232 R HN 0.142 nan 8.270 nan 0.000 0.467 233 M N 0.395 120.023 119.600 0.046 0.000 2.378 233 M HA 0.156 4.636 4.480 -0.000 0.000 0.289 233 M C -0.405 175.921 176.300 0.042 0.000 1.136 233 M CA -0.601 54.737 55.300 0.062 0.000 0.917 233 M CB 2.411 35.060 32.600 0.082 0.000 1.669 233 M HN 0.607 nan 8.290 nan 0.000 0.461 234 D N 2.548 122.979 120.400 0.051 0.000 2.286 234 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 234 D C 0.180 176.484 176.300 0.007 0.000 1.015 234 D CA 2.066 56.076 54.000 0.017 0.000 0.871 234 D CB 0.406 41.238 40.800 0.054 0.000 1.044 234 D HN 0.472 nan 8.370 nan 0.000 0.459 235 K N -1.012 119.411 120.400 0.038 0.000 2.375 235 K HA 0.342 4.661 4.320 -0.000 0.000 0.249 235 K C -0.226 176.402 176.600 0.046 0.000 0.942 235 K CA -0.447 55.853 56.287 0.020 0.000 0.806 235 K CB 1.513 34.023 32.500 0.017 0.000 1.227 235 K HN 0.139 nan 8.250 nan 0.000 0.430 236 T N -2.139 112.382 114.554 -0.055 0.000 3.176 236 T HA 0.510 4.860 4.350 -0.000 0.000 0.263 236 T C 0.227 174.610 174.700 -0.529 0.000 1.021 236 T CA -0.075 61.950 62.100 -0.125 0.000 0.905 236 T CB -0.059 68.757 68.868 -0.085 0.000 1.057 236 T HN 0.738 nan 8.240 nan 0.000 0.558 237 A N -0.523 121.923 122.820 -0.623 0.000 2.594 237 A HA 0.946 5.266 4.320 -0.000 0.000 0.295 237 A C -0.124 177.153 177.584 -0.512 0.000 1.071 237 A CA -0.439 51.089 52.037 -0.849 0.000 0.685 237 A CB 1.407 20.280 19.000 -0.212 0.000 1.285 237 A HN 0.697 nan 8.150 nan 0.000 0.405 238 G N -0.699 107.923 108.800 -0.297 0.000 2.731 238 G HA2 0.620 4.580 3.960 -0.000 0.000 0.309 238 G HA3 0.620 4.580 3.960 -0.000 0.000 0.309 238 G C -0.478 174.618 174.900 0.327 0.000 1.273 238 G CA 0.407 45.655 45.100 0.246 0.000 0.798 238 G HN 1.411 nan 8.290 nan 0.000 0.509 239 S N -1.669 114.242 115.700 0.352 0.000 2.652 239 S HA 0.330 4.800 4.470 -0.000 0.000 0.270 239 S C 1.386 176.263 174.600 0.461 0.000 1.243 239 S CA 0.180 58.577 58.200 0.329 0.000 0.999 239 S CB 1.509 64.837 63.200 0.213 0.000 0.973 239 S HN 1.309 nan 8.310 nan 0.000 0.544 240 V N 4.035 124.139 119.914 0.316 0.000 2.809 240 V HA 0.018 4.138 4.120 -0.000 0.000 0.256 240 V C 2.207 178.352 176.094 0.085 0.000 1.080 240 V CA 1.710 64.113 62.300 0.171 0.000 1.102 240 V CB -0.652 31.189 31.823 0.029 0.000 0.705 240 V HN 0.876 nan 8.190 nan 0.000 0.475 241 R N 0.443 121.020 120.500 0.129 0.000 2.115 241 R HA 0.230 4.570 4.340 -0.000 0.000 0.230 241 R C 1.179 177.550 176.300 0.118 0.000 1.111 241 R CA 0.739 56.892 56.100 0.089 0.000 0.976 241 R CB -0.399 29.952 30.300 0.085 0.000 0.870 241 R HN 0.677 nan 8.270 nan 0.000 0.445 242 G N -1.512 107.410 108.800 0.202 0.000 2.787 242 G HA2 0.069 4.029 3.960 -0.000 0.000 0.685 242 G HA3 0.069 4.029 3.960 -0.000 0.000 0.685 242 G C 0.402 175.385 174.900 0.138 0.000 1.437 242 G CA -0.228 44.994 45.100 0.203 0.000 0.872 242 G HN 0.655 nan 8.290 nan 0.000 0.566 243 G N -0.510 108.364 108.800 0.123 0.000 2.143 243 G HA2 -0.048 3.911 3.960 -0.000 0.000 0.175 243 G HA3 -0.048 3.911 3.960 -0.000 0.000 0.175 243 G C -0.148 174.816 174.900 0.107 0.000 1.004 243 G CA 0.688 45.851 45.100 0.105 0.000 0.671 243 G HN 1.145 nan 8.290 nan 0.000 0.512 244 D N 0.861 121.337 120.400 0.127 0.000 2.312 244 D HA 0.332 4.972 4.640 -0.000 0.000 0.252 244 D C 0.512 176.854 176.300 0.070 0.000 1.150 244 D CA -0.081 53.992 54.000 0.121 0.000 0.870 244 D CB 1.580 42.494 40.800 0.191 0.000 1.153 244 D HN 0.479 nan 8.370 nan 0.000 0.457 245 E N 1.769 121.999 120.200 0.051 0.000 2.220 245 E HA 0.187 4.537 4.350 -0.000 0.000 0.272 245 E C -1.119 175.465 176.600 -0.027 0.000 1.099 245 E CA -0.273 56.129 56.400 0.003 0.000 0.907 245 E CB 0.509 30.247 29.700 0.065 0.000 1.022 245 E HN 0.057 nan 8.360 nan 0.000 0.428 246 V N 6.004 125.754 119.914 -0.273 0.000 2.459 246 V HA 0.227 4.347 4.120 -0.000 0.000 0.295 246 V C -0.921 174.983 176.094 -0.317 0.000 1.029 246 V CA -0.716 61.399 62.300 -0.309 0.000 0.874 246 V CB 0.985 32.458 31.823 -0.583 0.000 0.985 246 V HN 0.604 nan 8.190 nan 0.000 0.438 247 Y N 4.937 125.096 120.300 -0.236 0.000 2.341 247 Y HA 0.610 5.160 4.550 -0.000 0.000 0.340 247 Y C -0.046 175.799 175.900 -0.091 0.000 0.997 247 Y CA -0.535 57.477 58.100 -0.148 0.000 1.149 247 Y CB 1.569 39.981 38.460 -0.080 0.000 1.171 247 Y HN 0.512 nan 8.280 nan 0.000 0.494 248 L N 5.506 126.763 121.223 0.057 0.000 2.349 248 L HA 0.603 4.943 4.340 -0.000 0.000 0.278 248 L C -1.574 175.363 176.870 0.112 0.000 0.996 248 L CA -0.579 54.324 54.840 0.105 0.000 0.825 248 L CB 0.854 43.022 42.059 0.181 0.000 1.243 248 L HN 0.540 nan 8.230 nan 0.000 0.412 249 L N 5.494 126.784 121.223 0.111 0.000 2.312 249 L HA 0.659 4.999 4.340 -0.000 0.000 0.281 249 L C -0.176 176.759 176.870 0.109 0.000 1.070 249 L CA -0.529 54.381 54.840 0.115 0.000 0.805 249 L CB 1.323 43.439 42.059 0.095 0.000 1.174 249 L HN 0.848 nan 8.230 nan 0.000 0.434 250 C N -0.928 118.454 119.300 0.137 0.000 3.314 250 C HA 0.490 4.950 4.460 -0.000 0.000 0.344 250 C C -0.807 174.307 174.990 0.207 0.000 1.461 250 C CA -1.102 57.996 59.018 0.133 0.000 1.249 250 C CB 1.638 29.441 27.740 0.106 0.000 1.632 250 C HN 0.688 nan 8.230 nan 0.000 0.452 251 D N 0.906 121.412 120.400 0.176 0.000 2.329 251 D HA 0.205 4.845 4.640 -0.000 0.000 0.246 251 D C -0.177 176.245 176.300 0.204 0.000 1.111 251 D CA 0.186 54.333 54.000 0.246 0.000 0.941 251 D CB 0.939 41.827 40.800 0.147 0.000 1.169 251 D HN 0.614 nan 8.370 nan 0.000 0.441 252 K N 0.584 121.118 120.400 0.223 0.000 2.547 252 K HA -0.043 4.277 4.320 -0.000 0.000 0.275 252 K C -0.395 176.137 176.600 -0.113 0.000 1.001 252 K CA 0.467 56.645 56.287 -0.182 0.000 1.111 252 K CB 0.038 32.498 32.500 -0.067 0.000 0.832 252 K HN 0.268 nan 8.250 nan 0.000 0.485 253 V N 0.689 120.496 119.914 -0.179 0.000 3.181 253 V HA 0.389 4.509 4.120 -0.000 0.000 0.308 253 V C -1.466 174.573 176.094 -0.092 0.000 1.214 253 V CA -1.145 61.106 62.300 -0.082 0.000 1.053 253 V CB 2.022 33.830 31.823 -0.025 0.000 1.069 253 V HN 0.745 nan 8.190 nan 0.000 0.441 254 Q N 1.791 121.564 119.800 -0.045 0.000 2.368 254 Q HA 0.370 4.710 4.340 -0.000 0.000 0.263 254 Q C 0.886 176.881 176.000 -0.009 0.000 1.009 254 Q CA -0.595 55.184 55.803 -0.040 0.000 0.818 254 Q CB 2.062 30.779 28.738 -0.035 0.000 1.239 254 Q HN 0.875 nan 8.270 nan 0.000 0.464 255 K N 2.044 122.442 120.400 -0.002 0.000 2.137 255 K HA -0.348 3.972 4.320 -0.000 0.000 0.216 255 K C 0.104 176.717 176.600 0.022 0.000 1.052 255 K CA 2.269 58.578 56.287 0.037 0.000 0.939 255 K CB -0.121 32.391 32.500 0.021 0.000 0.724 255 K HN 0.502 nan 8.250 nan 0.000 0.465 256 D N 0.579 120.970 120.400 -0.016 0.000 2.162 256 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 256 D C 1.557 177.826 176.300 -0.052 0.000 0.964 256 D CA 1.232 55.205 54.000 -0.046 0.000 0.847 256 D CB -0.345 40.427 40.800 -0.048 0.000 0.988 256 D HN 0.345 nan 8.370 nan 0.000 0.480 257 D N -0.258 120.123 120.400 -0.033 0.000 2.348 257 D HA -0.035 4.605 4.640 -0.000 0.000 0.216 257 D C 0.359 176.648 176.300 -0.018 0.000 0.970 257 D CA 0.014 53.993 54.000 -0.034 0.000 0.889 257 D CB 0.244 41.027 40.800 -0.027 0.000 0.912 257 D HN 0.029 nan 8.370 nan 0.000 0.524 258 I N 0.637 121.219 120.570 0.019 0.000 2.566 258 I HA 0.315 4.485 4.170 -0.000 0.000 0.303 258 I C -0.474 175.721 176.117 0.131 0.000 0.983 258 I CA -0.529 60.815 61.300 0.074 0.000 1.235 258 I CB 1.170 39.238 38.000 0.114 0.000 1.386 258 I HN 0.059 nan 8.210 nan 0.000 0.494 259 E N 4.882 125.181 120.200 0.164 0.000 2.392 259 E HA 0.541 4.891 4.350 -0.000 0.000 0.279 259 E C -1.972 174.771 176.600 0.238 0.000 0.964 259 E CA -0.959 55.583 56.400 0.236 0.000 0.777 259 E CB 1.709 31.381 29.700 -0.047 0.000 1.249 259 E HN 0.247 nan 8.360 nan 0.000 0.449 260 V N 1.678 121.766 119.914 0.290 0.000 2.370 260 V HA 0.480 4.599 4.120 -0.000 0.000 0.283 260 V C -0.209 176.085 176.094 0.333 0.000 1.023 260 V CA -0.621 61.747 62.300 0.113 0.000 0.857 260 V CB 1.227 32.849 31.823 -0.333 0.000 0.985 260 V HN 0.656 nan 8.190 nan 0.000 0.443 261 R N 4.163 124.854 120.500 0.318 0.000 2.393 261 R HA 0.578 4.918 4.340 -0.000 0.000 0.315 261 R C -1.556 174.904 176.300 0.267 0.000 0.952 261 R CA -0.457 55.856 56.100 0.354 0.000 0.842 261 R CB 0.944 31.467 30.300 0.371 0.000 1.163 261 R HN 0.462 nan 8.270 nan 0.000 0.450 262 F N 4.859 124.718 119.950 -0.151 0.000 2.397 262 F HA 0.482 5.009 4.527 0.000 0.000 0.331 262 F C -0.359 175.258 175.800 -0.306 0.000 1.090 262 F CA -0.206 57.712 58.000 -0.137 0.000 1.065 262 F CB 1.310 40.262 39.000 -0.080 0.000 1.184 262 F HN 0.508 nan 8.300 nan 0.000 0.499 263 Y N -0.895 119.355 120.300 -0.083 0.000 2.643 263 Y HA 0.416 4.966 4.550 -0.000 0.000 0.347 263 Y C -1.894 174.090 175.900 0.141 0.000 1.208 263 Y CA -1.944 56.063 58.100 -0.155 0.000 1.245 263 Y CB 0.404 38.745 38.460 -0.198 0.000 1.369 263 Y HN 0.624 nan 8.280 nan 0.000 0.487 264 E N 1.393 121.767 120.200 0.290 0.000 2.151 264 E HA 0.382 4.732 4.350 -0.000 0.000 0.275 264 E C -1.606 175.049 176.600 0.092 0.000 0.936 264 E CA -0.970 55.448 56.400 0.030 0.000 0.777 264 E CB 2.390 32.243 29.700 0.256 0.000 1.108 264 E HN 0.602 nan 8.360 nan 0.000 0.401 265 D N 3.601 123.939 120.400 -0.104 0.000 2.393 265 D HA 0.097 4.737 4.640 -0.000 0.000 0.232 265 D C -0.871 175.433 176.300 0.007 0.000 1.192 265 D CA 0.151 54.186 54.000 0.059 0.000 0.882 265 D CB 0.401 41.274 40.800 0.122 0.000 1.038 265 D HN 0.574 nan 8.370 nan 0.000 0.499 266 D N 1.248 121.674 120.400 0.044 0.000 3.831 266 D HA 0.018 4.658 4.640 -0.000 0.000 0.327 266 D C 0.834 177.154 176.300 0.032 0.000 1.505 266 D CA -0.438 53.581 54.000 0.032 0.000 0.976 266 D CB 0.063 40.880 40.800 0.030 0.000 1.421 266 D HN 0.157 nan 8.370 nan 0.000 0.624 267 E N 0.399 120.615 120.200 0.025 0.000 2.076 267 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 267 E C 1.421 178.027 176.600 0.011 0.000 0.979 267 E CA 0.719 57.129 56.400 0.016 0.000 0.807 267 E CB -0.250 29.457 29.700 0.012 0.000 0.761 267 E HN 0.490 nan 8.360 nan 0.000 0.454 268 N N -0.496 118.211 118.700 0.011 0.000 2.006 268 N HA -0.171 4.569 4.740 -0.000 0.000 0.196 268 N C 0.830 176.346 175.510 0.011 0.000 1.057 268 N CA 1.701 54.746 53.050 -0.008 0.000 0.853 268 N CB -0.019 38.446 38.487 -0.037 0.000 1.051 268 N HN 0.256 nan 8.380 nan 0.000 0.423 269 G N -0.044 108.787 108.800 0.052 0.000 2.141 269 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.195 269 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.195 269 G C -0.415 174.534 174.900 0.082 0.000 1.012 269 G CA 0.124 45.258 45.100 0.058 0.000 0.696 269 G HN 0.516 nan 8.290 nan 0.000 0.508 270 W N 1.528 122.792 121.300 -0.059 0.000 2.148 270 W HA 0.560 5.219 4.660 -0.000 0.000 0.347 270 W C 0.437 176.982 176.519 0.044 0.000 1.288 270 W CA 0.700 58.006 57.345 -0.065 0.000 1.252 270 W CB 0.526 29.902 29.460 -0.140 0.000 1.156 270 W HN 0.769 nan 8.180 nan 0.000 0.580 271 Q N 3.873 122.942 119.800 -1.218 0.000 2.438 271 Q HA 0.750 5.089 4.340 -0.000 0.000 0.272 271 Q C -1.823 173.410 176.000 -1.278 0.000 0.994 271 Q CA -0.995 54.063 55.803 -1.242 0.000 0.887 271 Q CB 1.393 29.779 28.738 -0.586 0.000 1.432 271 Q HN 0.755 nan 8.270 nan 0.000 0.392 272 A N 1.456 123.509 122.820 -1.279 0.000 2.533 272 A HA 0.950 5.270 4.320 -0.000 0.000 0.293 272 A C -1.842 175.008 177.584 -1.224 0.000 1.228 272 A CA -0.787 50.684 52.037 -0.943 0.000 0.689 272 A CB 1.285 20.112 19.000 -0.287 0.000 1.303 272 A HN 0.570 nan 8.150 nan 0.000 0.444 273 F N -0.917 118.993 119.950 -0.066 0.000 2.613 273 F HA 0.613 5.140 4.527 -0.000 0.000 0.310 273 F C 0.867 176.605 175.800 -0.103 0.000 1.085 273 F CA -0.397 57.587 58.000 -0.025 0.000 0.945 273 F CB 1.742 40.740 39.000 -0.003 0.000 1.298 273 F HN 0.839 nan 8.300 nan 0.000 0.455 274 G N 0.075 108.907 108.800 0.054 0.000 2.483 274 G HA2 0.334 4.294 3.960 -0.000 0.000 0.248 274 G HA3 0.334 4.294 3.960 -0.000 0.000 0.248 274 G C -1.360 173.701 174.900 0.268 0.000 1.248 274 G CA -0.186 44.847 45.100 -0.113 0.000 0.838 274 G HN 0.652 nan 8.290 nan 0.000 0.566 275 D N 0.485 121.077 120.400 0.320 0.000 2.274 275 D HA 0.588 5.228 4.640 -0.000 0.000 0.239 275 D C -0.335 176.273 176.300 0.513 0.000 1.104 275 D CA -0.154 54.036 54.000 0.317 0.000 0.840 275 D CB 0.367 41.280 40.800 0.188 0.000 1.100 275 D HN 0.302 nan 8.370 nan 0.000 0.477 276 F N 0.626 120.623 119.950 0.078 0.000 2.842 276 F HA 0.527 5.054 4.527 -0.000 0.000 0.319 276 F C -1.243 174.579 175.800 0.037 0.000 1.159 276 F CA -1.285 56.762 58.000 0.078 0.000 0.902 276 F CB 0.193 39.269 39.000 0.126 0.000 1.311 276 F HN 0.177 nan 8.300 nan 0.000 0.453 277 S N -0.740 115.012 115.700 0.086 0.000 2.689 277 S HA 0.704 5.174 4.470 -0.000 0.000 0.306 277 S C -2.585 172.042 174.600 0.045 0.000 1.104 277 S CA -1.702 56.470 58.200 -0.047 0.000 0.973 277 S CB 2.194 65.395 63.200 0.001 0.000 1.121 277 S HN 0.475 nan 8.310 nan 0.000 0.523 278 P HA -0.074 nan 4.420 nan 0.000 0.218 278 P C 1.247 178.596 177.300 0.081 0.000 1.146 278 P CA 1.445 64.567 63.100 0.037 0.000 0.813 278 P CB -0.240 31.456 31.700 -0.006 0.000 0.778 279 T N -0.617 113.982 114.554 0.075 0.000 2.701 279 T HA -0.129 4.221 4.350 -0.000 0.000 0.263 279 T C 1.049 175.819 174.700 0.117 0.000 1.040 279 T CA 1.567 63.716 62.100 0.081 0.000 1.147 279 T CB -1.106 67.801 68.868 0.064 0.000 0.865 279 T HN 0.132 nan 8.240 nan 0.000 0.426 280 D N 1.103 121.594 120.400 0.151 0.000 2.420 280 D HA -0.007 4.633 4.640 -0.000 0.000 0.233 280 D C -0.121 176.265 176.300 0.144 0.000 1.017 280 D CA 0.301 54.390 54.000 0.148 0.000 0.951 280 D CB -0.320 40.608 40.800 0.214 0.000 0.877 280 D HN 0.203 nan 8.370 nan 0.000 0.528 281 V N 1.219 121.236 119.914 0.172 0.000 2.277 281 V HA 0.055 4.175 4.120 -0.000 0.000 0.269 281 V C -0.165 176.000 176.094 0.120 0.000 1.036 281 V CA -0.824 61.559 62.300 0.138 0.000 0.821 281 V CB 0.751 32.671 31.823 0.162 0.000 1.052 281 V HN 0.067 nan 8.190 nan 0.000 0.462 282 H N 5.701 124.787 119.070 0.027 0.000 3.017 282 H HA 0.209 4.764 4.556 -0.000 0.000 0.276 282 H C 0.852 176.207 175.328 0.046 0.000 1.062 282 H CA -0.021 56.050 56.048 0.038 0.000 1.486 282 H CB 0.061 29.853 29.762 0.049 0.000 1.507 282 H HN 0.609 nan 8.280 nan 0.000 0.508 283 K N 5.030 125.187 120.400 -0.404 0.000 3.415 283 K HA -0.396 3.924 4.320 -0.000 0.000 0.271 283 K C 0.340 176.810 176.600 -0.216 0.000 0.876 283 K CA 1.102 57.206 56.287 -0.305 0.000 0.670 283 K CB -0.770 31.492 32.500 -0.395 0.000 1.510 283 K HN 0.940 nan 8.250 nan 0.000 0.455 284 Q N -3.750 115.911 119.800 -0.232 0.000 2.204 284 Q HA -0.301 4.039 4.340 -0.000 0.000 0.158 284 Q C 0.153 175.850 176.000 -0.504 0.000 0.604 284 Q CA 2.318 57.878 55.803 -0.404 0.000 1.414 284 Q CB -1.235 27.134 28.738 -0.616 0.000 1.448 284 Q HN 0.674 nan 8.270 nan 0.000 0.905 285 Y N -0.964 119.347 120.300 0.019 0.000 2.584 285 Y HA 0.648 5.198 4.550 0.000 0.000 0.254 285 Y C 0.577 176.520 175.900 0.071 0.000 1.177 285 Y CA 0.427 58.553 58.100 0.043 0.000 1.216 285 Y CB 1.389 39.873 38.460 0.041 0.000 1.172 285 Y HN 0.274 nan 8.280 nan 0.000 0.529 286 A N 0.094 123.019 122.820 0.176 0.000 2.605 286 A HA 0.781 5.101 4.320 -0.000 0.000 0.294 286 A C -1.577 176.060 177.584 0.089 0.000 1.062 286 A CA -0.530 51.598 52.037 0.153 0.000 0.682 286 A CB 1.073 20.193 19.000 0.200 0.000 1.278 286 A HN 0.113 nan 8.150 nan 0.000 0.410 287 I N 0.743 121.331 120.570 0.031 0.000 2.686 287 I HA 0.536 4.706 4.170 -0.000 0.000 0.295 287 I C -1.051 174.991 176.117 -0.126 0.000 1.114 287 I CA -1.072 60.196 61.300 -0.053 0.000 1.038 287 I CB 2.381 40.292 38.000 -0.148 0.000 1.238 287 I HN 0.356 nan 8.210 nan 0.000 0.420 288 V N 6.343 126.137 119.914 -0.200 0.000 2.444 288 V HA 0.572 4.692 4.120 -0.000 0.000 0.294 288 V C -0.656 175.358 176.094 -0.134 0.000 1.022 288 V CA -0.433 61.641 62.300 -0.378 0.000 0.850 288 V CB 1.303 32.770 31.823 -0.593 0.000 0.992 288 V HN 0.639 nan 8.190 nan 0.000 0.426 289 F N 3.043 122.893 119.950 -0.167 0.000 2.869 289 F HA 0.816 5.343 4.527 -0.000 0.000 0.325 289 F C -0.699 175.112 175.800 0.018 0.000 1.184 289 F CA -1.546 56.424 58.000 -0.050 0.000 0.951 289 F CB 1.708 40.623 39.000 -0.141 0.000 1.421 289 F HN 0.170 nan 8.300 nan 0.000 0.501 290 R N 0.979 121.749 120.500 0.451 0.000 2.480 290 R HA 0.444 4.784 4.340 -0.000 0.000 0.306 290 R C -0.891 175.616 176.300 0.345 0.000 0.958 290 R CA -0.797 55.462 56.100 0.265 0.000 0.861 290 R CB 1.993 32.393 30.300 0.167 0.000 1.171 290 R HN 0.900 nan 8.270 nan 0.000 0.445 291 T N 1.183 115.850 114.554 0.188 0.000 2.940 291 T HA 0.165 4.515 4.350 -0.000 0.000 0.309 291 T C -1.877 172.749 174.700 -0.123 0.000 1.056 291 T CA -1.108 60.936 62.100 -0.093 0.000 1.137 291 T CB 0.688 69.424 68.868 -0.220 0.000 0.976 291 T HN 0.316 nan 8.240 nan 0.000 0.547 292 P HA 0.369 nan 4.420 nan 0.000 0.279 292 P C -2.620 174.731 177.300 0.086 0.000 1.252 292 P CA -2.198 60.849 63.100 -0.088 0.000 0.811 292 P CB 0.309 31.916 31.700 -0.155 0.000 1.035 293 P HA 0.051 nan 4.420 nan 0.000 0.272 293 P C -0.776 176.460 177.300 -0.107 0.000 1.230 293 P CA 0.116 63.226 63.100 0.018 0.000 0.788 293 P CB 0.334 32.040 31.700 0.010 0.000 0.949 294 Y N 2.443 122.361 120.300 -0.637 0.000 2.299 294 Y HA 0.070 4.619 4.550 -0.000 0.000 0.326 294 Y C 2.349 177.798 175.900 -0.752 0.000 1.164 294 Y CA -0.192 57.275 58.100 -1.056 0.000 1.234 294 Y CB 0.453 38.079 38.460 -1.389 0.000 1.219 294 Y HN 0.463 nan 8.280 nan 0.000 0.497 295 H N 2.464 120.779 119.070 -1.258 0.000 2.390 295 H HA -0.136 4.420 4.556 -0.000 0.000 0.298 295 H C 0.063 175.039 175.328 -0.586 0.000 1.106 295 H CA 1.391 56.947 56.048 -0.820 0.000 1.297 295 H CB 0.105 29.332 29.762 -0.891 0.000 1.375 295 H HN 0.372 nan 8.280 nan 0.000 0.509 296 K N 1.009 120.839 120.400 -0.951 0.000 2.296 296 K HA 0.136 4.456 4.320 -0.000 0.000 0.257 296 K C 0.963 177.430 176.600 -0.222 0.000 1.088 296 K CA -0.429 55.615 56.287 -0.404 0.000 0.980 296 K CB 0.583 32.893 32.500 -0.317 0.000 1.430 296 K HN -0.005 nan 8.250 nan 0.000 0.441 297 M N 1.860 121.367 119.600 -0.156 0.000 2.213 297 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 297 M C 0.235 176.510 176.300 -0.041 0.000 1.062 297 M CA 1.601 56.851 55.300 -0.083 0.000 1.105 297 M CB -0.409 32.155 32.600 -0.060 0.000 1.385 297 M HN 0.335 nan 8.290 nan 0.000 0.417 298 K N 2.250 122.626 120.400 -0.041 0.000 2.363 298 K HA 0.398 4.718 4.320 -0.000 0.000 0.240 298 K C 0.016 176.607 176.600 -0.015 0.000 1.169 298 K CA -0.145 56.130 56.287 -0.020 0.000 1.131 298 K CB -0.306 32.183 32.500 -0.018 0.000 1.771 298 K HN 0.356 nan 8.250 nan 0.000 0.380 299 I N -2.477 118.088 120.570 -0.009 0.000 2.834 299 I HA 0.261 4.431 4.170 -0.000 0.000 0.305 299 I C 1.014 177.128 176.117 -0.006 0.000 1.008 299 I CA -0.600 60.695 61.300 -0.008 0.000 1.273 299 I CB 1.380 39.367 38.000 -0.022 0.000 1.432 299 I HN 0.155 nan 8.210 nan 0.000 0.557 300 E N 2.606 122.802 120.200 -0.008 0.000 2.079 300 E HA 0.158 4.508 4.350 -0.000 0.000 0.191 300 E C 0.399 176.996 176.600 -0.006 0.000 0.961 300 E CA 1.002 57.401 56.400 -0.003 0.000 0.823 300 E CB 0.366 30.065 29.700 -0.002 0.000 0.789 300 E HN 0.692 nan 8.360 nan 0.000 0.459 301 R N -0.339 120.146 120.500 -0.024 0.000 2.943 301 R HA 0.511 4.851 4.340 -0.000 0.000 0.246 301 R C -2.468 173.770 176.300 -0.102 0.000 1.201 301 R CA -2.222 53.855 56.100 -0.038 0.000 1.056 301 R CB 0.680 30.960 30.300 -0.033 0.000 1.243 301 R HN -0.045 nan 8.270 nan 0.000 0.498 302 P HA 0.051 nan 4.420 nan 0.000 0.269 302 P C -1.082 176.045 177.300 -0.288 0.000 1.209 302 P CA -0.058 62.807 63.100 -0.392 0.000 0.776 302 P CB 0.628 32.007 31.700 -0.536 0.000 0.876 303 V N 2.582 122.301 119.914 -0.325 0.000 2.680 303 V HA 0.499 4.619 4.120 -0.000 0.000 0.309 303 V C 0.003 175.974 176.094 -0.205 0.000 1.052 303 V CA -0.391 61.761 62.300 -0.246 0.000 0.908 303 V CB 2.248 33.846 31.823 -0.374 0.000 1.001 303 V HN 0.456 nan 8.190 nan 0.000 0.431 304 T N 3.624 118.117 114.554 -0.103 0.000 2.841 304 T HA 0.726 5.076 4.350 -0.000 0.000 0.283 304 T C -0.347 174.408 174.700 0.091 0.000 1.000 304 T CA -0.442 61.645 62.100 -0.022 0.000 0.977 304 T CB 1.719 70.588 68.868 0.001 0.000 0.979 304 T HN 0.865 nan 8.240 nan 0.000 0.446 305 V N 0.615 120.641 119.914 0.187 0.000 3.156 305 V HA 0.792 4.912 4.120 -0.000 0.000 0.311 305 V C -1.194 175.124 176.094 0.372 0.000 1.208 305 V CA -1.232 61.220 62.300 0.253 0.000 1.063 305 V CB 1.612 33.719 31.823 0.473 0.000 1.098 305 V HN 0.843 nan 8.190 nan 0.000 0.452 306 F N 0.905 120.718 119.950 -0.229 0.000 2.518 306 F HA 0.882 5.409 4.527 0.000 0.000 0.338 306 F C -0.317 175.156 175.800 -0.545 0.000 1.065 306 F CA -1.120 56.627 58.000 -0.422 0.000 1.012 306 F CB 2.000 40.595 39.000 -0.674 0.000 1.297 306 F HN 0.718 nan 8.300 nan 0.000 0.489 307 L N 0.793 121.875 121.223 -0.235 0.000 2.666 307 L HA 0.420 4.760 4.340 -0.000 0.000 0.259 307 L C -1.586 175.245 176.870 -0.065 0.000 0.919 307 L CA -0.683 53.958 54.840 -0.332 0.000 0.927 307 L CB 1.875 43.382 42.059 -0.919 0.000 1.423 307 L HN 0.723 nan 8.230 nan 0.000 0.426 308 Q N 2.754 122.614 119.800 0.100 0.000 2.421 308 Q HA 0.776 5.116 4.340 -0.000 0.000 0.280 308 Q C -1.445 174.609 176.000 0.089 0.000 1.085 308 Q CA -1.082 54.791 55.803 0.116 0.000 0.807 308 Q CB 2.651 31.515 28.738 0.209 0.000 1.405 308 Q HN 0.746 nan 8.270 nan 0.000 0.419 309 L N 1.411 122.674 121.223 0.065 0.000 2.417 309 L HA 0.499 4.839 4.340 -0.000 0.000 0.268 309 L C -0.215 176.696 176.870 0.068 0.000 1.158 309 L CA -0.172 54.705 54.840 0.062 0.000 0.819 309 L CB 0.744 42.833 42.059 0.051 0.000 1.112 309 L HN 0.713 nan 8.230 nan 0.000 0.458 310 K N 2.378 122.820 120.400 0.069 0.000 2.543 310 K HA 0.373 4.693 4.320 -0.000 0.000 0.255 310 K C -1.227 175.389 176.600 0.027 0.000 0.934 310 K CA -0.821 55.495 56.287 0.048 0.000 0.810 310 K CB 1.702 34.238 32.500 0.060 0.000 1.315 310 K HN 0.616 nan 8.250 nan 0.000 0.433 311 R N 2.966 123.471 120.500 0.008 0.000 2.404 311 R HA 0.318 4.657 4.340 -0.000 0.000 0.291 311 R C 0.010 176.292 176.300 -0.031 0.000 1.025 311 R CA -0.684 55.411 56.100 -0.007 0.000 0.991 311 R CB 1.217 31.514 30.300 -0.006 0.000 1.053 311 R HN 0.564 nan 8.270 nan 0.000 0.479 312 K N 1.070 121.440 120.400 -0.051 0.000 2.147 312 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 312 K C 1.944 178.510 176.600 -0.056 0.000 1.049 312 K CA 1.115 57.358 56.287 -0.074 0.000 0.936 312 K CB -0.010 32.433 32.500 -0.095 0.000 0.722 312 K HN 0.485 nan 8.250 nan 0.000 0.446 313 R N 0.193 120.668 120.500 -0.042 0.000 2.082 313 R HA -0.050 4.290 4.340 -0.000 0.000 0.218 313 R C 2.429 178.712 176.300 -0.028 0.000 1.171 313 R CA 1.773 57.853 56.100 -0.034 0.000 0.914 313 R CB -0.979 29.304 30.300 -0.028 0.000 0.806 313 R HN 0.309 nan 8.270 nan 0.000 0.453 314 G N -1.201 107.586 108.800 -0.021 0.000 2.433 314 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.216 314 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.216 314 G C 0.909 175.799 174.900 -0.018 0.000 1.186 314 G CA 1.393 46.483 45.100 -0.017 0.000 0.779 314 G HN 0.656 nan 8.290 nan 0.000 0.543 315 G N -0.556 108.233 108.800 -0.018 0.000 2.192 315 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.193 315 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.193 315 G C -0.221 174.673 174.900 -0.011 0.000 0.999 315 G CA 0.152 45.241 45.100 -0.018 0.000 0.659 315 G HN 0.551 nan 8.290 nan 0.000 0.503 316 D N 0.309 120.706 120.400 -0.005 0.000 2.423 316 D HA 0.454 5.094 4.640 -0.000 0.000 0.238 316 D C 0.983 177.289 176.300 0.010 0.000 1.142 316 D CA 0.919 54.921 54.000 0.002 0.000 0.884 316 D CB 1.783 42.586 40.800 0.005 0.000 1.199 316 D HN 0.980 nan 8.370 nan 0.000 0.438 317 V N -1.824 118.099 119.914 0.016 0.000 3.156 317 V HA 0.860 4.979 4.120 -0.000 0.000 0.311 317 V C -0.497 175.618 176.094 0.035 0.000 1.208 317 V CA -0.985 61.332 62.300 0.029 0.000 1.063 317 V CB 1.829 33.670 31.823 0.029 0.000 1.098 317 V HN 0.637 nan 8.190 nan 0.000 0.452 318 S N -0.623 115.105 115.700 0.046 0.000 2.536 318 S HA 0.507 4.977 4.470 -0.000 0.000 0.298 318 S C -0.721 173.906 174.600 0.045 0.000 1.083 318 S CA -0.713 57.512 58.200 0.041 0.000 0.995 318 S CB 1.403 64.627 63.200 0.040 0.000 1.058 318 S HN 0.847 nan 8.310 nan 0.000 0.488 319 D N 3.043 123.461 120.400 0.030 0.000 2.658 319 D HA 0.039 4.678 4.640 -0.000 0.000 0.230 319 D C 0.619 176.923 176.300 0.007 0.000 1.118 319 D CA 0.839 54.850 54.000 0.018 0.000 0.848 319 D CB 0.493 41.290 40.800 -0.005 0.000 1.160 319 D HN 0.740 nan 8.370 nan 0.000 0.497 320 S N 2.751 118.460 115.700 0.015 0.000 2.579 320 S HA 0.241 4.711 4.470 -0.000 0.000 0.275 320 S C 0.295 174.792 174.600 -0.172 0.000 1.345 320 S CA -0.524 57.663 58.200 -0.021 0.000 1.031 320 S CB 1.968 65.226 63.200 0.098 0.000 0.892 320 S HN 0.239 nan 8.310 nan 0.000 0.529 321 K N 0.910 121.214 120.400 -0.160 0.000 2.303 321 K HA 0.414 4.734 4.320 -0.000 0.000 0.233 321 K C -0.513 175.970 176.600 -0.194 0.000 1.046 321 K CA -0.679 55.507 56.287 -0.168 0.000 0.895 321 K CB 1.090 33.544 32.500 -0.076 0.000 1.220 321 K HN 0.737 nan 8.250 nan 0.000 0.470 322 Q N 0.867 120.590 119.800 -0.129 0.000 2.368 322 Q HA 0.344 4.684 4.340 -0.000 0.000 0.263 322 Q C -1.167 174.840 176.000 0.012 0.000 1.009 322 Q CA -0.474 55.298 55.803 -0.052 0.000 0.818 322 Q CB 1.181 29.873 28.738 -0.076 0.000 1.239 322 Q HN 0.346 nan 8.270 nan 0.000 0.464 323 F N 1.344 121.235 119.950 -0.098 0.000 2.458 323 F HA 0.499 5.026 4.527 -0.000 0.000 0.330 323 F C -0.439 175.261 175.800 -0.165 0.000 1.082 323 F CA -0.283 57.645 58.000 -0.119 0.000 0.995 323 F CB 1.709 40.632 39.000 -0.128 0.000 1.170 323 F HN 0.252 nan 8.300 nan 0.000 0.478 324 T N 4.941 119.008 114.554 -0.811 0.000 2.812 324 T HA 0.347 4.697 4.350 -0.000 0.000 0.282 324 T C -1.361 173.025 174.700 -0.523 0.000 0.990 324 T CA -0.264 61.528 62.100 -0.513 0.000 0.960 324 T CB 0.443 69.080 68.868 -0.385 0.000 0.948 324 T HN 0.301 nan 8.240 nan 0.000 0.438 325 Y N 1.871 122.055 120.300 -0.194 0.000 2.308 325 Y HA 0.461 5.011 4.550 -0.000 0.000 0.329 325 Y C -0.168 175.551 175.900 -0.301 0.000 1.111 325 Y CA -0.748 57.287 58.100 -0.108 0.000 1.179 325 Y CB 0.673 38.998 38.460 -0.226 0.000 1.201 325 Y HN 0.573 nan 8.280 nan 0.000 0.483 326 Y N 3.466 123.827 120.300 0.101 0.000 2.377 326 Y HA 0.379 4.929 4.550 -0.000 0.000 0.339 326 Y C -2.136 173.788 175.900 0.040 0.000 1.011 326 Y CA -2.936 55.183 58.100 0.032 0.000 1.093 326 Y CB 1.410 39.872 38.460 0.004 0.000 1.201 326 Y HN 0.453 nan 8.280 nan 0.000 0.455 327 P HA -0.100 nan 4.420 nan 0.000 0.258 327 P C -0.381 176.979 177.300 0.101 0.000 1.187 327 P CA 0.262 63.413 63.100 0.085 0.000 0.767 327 P CB 0.225 31.962 31.700 0.063 0.000 0.770 328 V N 6.145 126.106 119.914 0.078 0.000 2.681 328 V HA -0.084 4.036 4.120 -0.000 0.000 0.306 328 V C 0.449 176.575 176.094 0.052 0.000 1.077 328 V CA 0.226 62.567 62.300 0.068 0.000 1.224 328 V CB 0.530 32.383 31.823 0.050 0.000 0.879 328 V HN 0.303 nan 8.190 nan 0.000 0.494 329 V N 6.697 126.640 119.914 0.047 0.000 2.775 329 V HA 0.415 4.535 4.120 -0.000 0.000 0.299 329 V C 0.406 176.514 176.094 0.024 0.000 1.062 329 V CA -0.087 62.233 62.300 0.033 0.000 1.063 329 V CB 1.429 33.266 31.823 0.023 0.000 0.994 329 V HN 1.151 nan 8.190 nan 0.000 0.483 330 E N 0.000 120.211 120.200 0.019 0.000 2.725 330 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 330 E CA 0.000 56.409 56.400 0.014 0.000 0.976 330 E CB 0.000 29.708 29.700 0.013 0.000 0.812 330 E HN 0.000 nan 8.360 nan 0.000 0.440