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 2x9a_1_D DATA FIRST_RESID 332 DATA SEQUENCE SGADINNYAG QIKSAIESKF YDASSYAGKT cTLRIKLAPD GMLLDIKPEG DATA SEQUENCE GDPALcQAAL AAAKLAKIPK PPSQAVYEVF KNAPLDFKPA 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 332 S HA 0.000 nan 4.470 nan 0.000 0.327 332 S C 0.000 174.618 174.600 0.029 0.000 1.055 332 S CA 0.000 58.211 58.200 0.018 0.000 1.107 332 S CB 0.000 63.212 63.200 0.021 0.000 0.593 333 G N 1.819 110.634 108.800 0.026 0.000 2.403 333 G HA2 0.149 4.113 3.960 0.007 0.000 0.216 333 G HA3 0.149 4.113 3.960 0.007 0.000 0.216 333 G C 1.286 176.216 174.900 0.050 0.000 1.154 333 G CA 0.781 45.901 45.100 0.033 0.000 0.784 333 G HN 0.992 nan 8.290 nan 0.000 0.538 334 A N 0.960 123.806 122.820 0.044 0.000 1.930 334 A HA 0.069 4.393 4.320 0.007 0.000 0.215 334 A C 2.032 179.658 177.584 0.069 0.000 1.176 334 A CA 1.820 53.887 52.037 0.049 0.000 0.632 334 A CB -0.248 18.773 19.000 0.035 0.000 0.819 334 A HN 0.231 nan 8.150 nan 0.000 0.445 335 D N 0.325 120.766 120.400 0.070 0.000 2.149 335 D HA -0.132 4.512 4.640 0.007 0.000 0.198 335 D C 1.777 178.172 176.300 0.158 0.000 0.990 335 D CA 1.126 55.179 54.000 0.089 0.000 0.839 335 D CB -0.284 40.552 40.800 0.060 0.000 0.948 335 D HN 0.531 nan 8.370 nan 0.000 0.460 336 I N 0.686 121.360 120.570 0.173 0.000 2.163 336 I HA -0.228 3.946 4.170 0.007 0.000 0.240 336 I C 2.341 178.653 176.117 0.325 0.000 1.081 336 I CA 0.856 62.340 61.300 0.308 0.000 1.353 336 I CB -0.349 37.765 38.000 0.191 0.000 1.054 336 I HN 0.059 nan 8.210 nan 0.000 0.407 337 N N 1.355 120.167 118.700 0.187 0.000 2.104 337 N HA -0.213 4.530 4.740 0.007 0.000 0.190 337 N C 1.571 177.128 175.510 0.079 0.000 1.024 337 N CA 1.633 54.759 53.050 0.126 0.000 0.853 337 N CB -0.083 38.450 38.487 0.077 0.000 1.008 337 N HN 0.315 nan 8.380 nan 0.000 0.424 338 N N 0.180 118.932 118.700 0.087 0.000 2.142 338 N HA -0.162 4.582 4.740 0.007 0.000 0.186 338 N C 1.529 177.077 175.510 0.063 0.000 1.023 338 N CA 0.728 53.815 53.050 0.061 0.000 0.852 338 N CB -0.845 37.683 38.487 0.068 0.000 0.998 338 N HN 0.395 nan 8.380 nan 0.000 0.424 339 Y N 1.643 121.920 120.300 -0.039 0.000 2.181 339 Y HA -0.062 4.491 4.550 0.004 0.000 0.288 339 Y C 2.275 177.999 175.900 -0.293 0.000 1.146 339 Y CA 1.218 59.245 58.100 -0.121 0.000 1.164 339 Y CB -0.618 37.801 38.460 -0.068 0.000 0.982 339 Y HN 0.074 nan 8.280 nan 0.000 0.515 340 A N -0.075 122.532 122.820 -0.354 0.000 1.883 340 A HA -0.153 4.171 4.320 0.007 0.000 0.217 340 A C 2.524 179.903 177.584 -0.342 0.000 1.186 340 A CA 1.842 53.570 52.037 -0.516 0.000 0.624 340 A CB -1.692 17.197 19.000 -0.185 0.000 0.822 340 A HN 0.552 nan 8.150 nan 0.000 0.444 341 G N -1.258 107.428 108.800 -0.191 0.000 2.470 341 G HA2 -0.190 3.774 3.960 0.007 0.000 0.220 341 G HA3 -0.190 3.774 3.960 0.007 0.000 0.220 341 G C 1.568 176.363 174.900 -0.175 0.000 1.121 341 G CA 0.988 46.000 45.100 -0.147 0.000 0.766 341 G HN 0.667 nan 8.290 nan 0.000 0.553 342 Q N -0.540 119.120 119.800 -0.233 0.000 2.212 342 Q HA 0.171 4.515 4.340 0.007 0.000 0.199 342 Q C 2.574 178.391 176.000 -0.305 0.000 0.950 342 Q CA 0.259 55.927 55.803 -0.225 0.000 0.863 342 Q CB -0.011 28.617 28.738 -0.183 0.000 0.944 342 Q HN 0.509 nan 8.270 nan 0.000 0.465 343 I N 1.206 121.487 120.570 -0.482 0.000 2.127 343 I HA -0.325 3.849 4.170 0.007 0.000 0.241 343 I C 2.533 178.486 176.117 -0.273 0.000 1.075 343 I CA 1.358 62.404 61.300 -0.423 0.000 1.334 343 I CB -0.390 37.281 38.000 -0.548 0.000 1.040 343 I HN 0.171 nan 8.210 nan 0.000 0.405 344 K N 0.849 121.088 120.400 -0.268 0.000 2.032 344 K HA -0.234 4.090 4.320 0.007 0.000 0.209 344 K C 2.368 178.875 176.600 -0.155 0.000 1.048 344 K CA 2.064 58.221 56.287 -0.217 0.000 0.927 344 K CB -0.174 32.206 32.500 -0.200 0.000 0.712 344 K HN 0.124 nan 8.250 nan 0.000 0.441 345 S N -0.236 115.382 115.700 -0.137 0.000 2.368 345 S HA -0.123 4.350 4.470 0.007 0.000 0.225 345 S C 1.972 176.526 174.600 -0.077 0.000 1.030 345 S CA 1.249 59.394 58.200 -0.091 0.000 0.999 345 S CB -0.392 62.760 63.200 -0.079 0.000 0.844 345 S HN 0.506 nan 8.310 nan 0.000 0.459 346 A N 1.444 124.208 122.820 -0.094 0.000 1.877 346 A HA 0.006 4.330 4.320 0.007 0.000 0.216 346 A C 2.125 179.684 177.584 -0.042 0.000 1.186 346 A CA 1.583 53.581 52.037 -0.065 0.000 0.620 346 A CB -0.803 18.150 19.000 -0.079 0.000 0.822 346 A HN 0.628 nan 8.150 nan 0.000 0.443 347 I N -0.874 119.662 120.570 -0.057 0.000 2.252 347 I HA -0.241 3.933 4.170 0.007 0.000 0.245 347 I C 2.492 178.621 176.117 0.020 0.000 1.102 347 I CA 1.555 62.847 61.300 -0.013 0.000 1.385 347 I CB -0.510 37.468 38.000 -0.037 0.000 1.064 347 I HN 0.428 nan 8.210 nan 0.000 0.414 348 E N 0.845 121.037 120.200 -0.014 0.000 2.114 348 E HA -0.272 4.082 4.350 0.007 0.000 0.199 348 E C 2.163 178.767 176.600 0.008 0.000 1.008 348 E CA 2.021 58.446 56.400 0.042 0.000 0.810 348 E CB -0.019 29.678 29.700 -0.005 0.000 0.739 348 E HN 0.538 nan 8.360 nan 0.000 0.456 349 S N -0.492 115.183 115.700 -0.043 0.000 2.561 349 S HA 0.036 4.509 4.470 0.007 0.000 0.225 349 S C 1.293 175.774 174.600 -0.198 0.000 0.977 349 S CA 0.310 58.450 58.200 -0.100 0.000 0.926 349 S CB 0.273 63.448 63.200 -0.041 0.000 0.769 349 S HN 0.010 nan 8.310 nan 0.000 0.533 350 K N 0.785 121.112 120.400 -0.121 0.000 2.399 350 K HA 0.336 4.660 4.320 0.007 0.000 0.204 350 K C -0.820 175.706 176.600 -0.122 0.000 1.023 350 K CA -0.236 56.005 56.287 -0.076 0.000 1.127 350 K CB -0.064 32.496 32.500 0.100 0.000 0.856 350 K HN 0.477 nan 8.250 nan 0.000 0.514 351 F N 1.531 121.205 119.950 -0.461 0.000 2.347 351 F HA 0.331 4.861 4.527 0.005 0.000 0.366 351 F C -1.003 174.609 175.800 -0.314 0.000 1.107 351 F CA -1.906 55.963 58.000 -0.218 0.000 1.058 351 F CB 0.257 39.247 39.000 -0.017 0.000 1.236 351 F HN -0.095 nan 8.300 nan 0.000 0.456 352 Y N 3.080 123.265 120.300 -0.192 0.000 2.420 352 Y HA 0.343 4.895 4.550 0.004 0.000 0.334 352 Y C 0.539 176.273 175.900 -0.277 0.000 1.094 352 Y CA -0.984 56.999 58.100 -0.195 0.000 1.126 352 Y CB 1.022 39.453 38.460 -0.047 0.000 1.217 352 Y HN 0.644 nan 8.280 nan 0.000 0.462 353 D N 0.539 120.900 120.400 -0.064 0.000 2.699 353 D HA -0.240 4.404 4.640 0.007 0.000 0.239 353 D C 0.986 177.164 176.300 -0.205 0.000 1.136 353 D CA 0.714 54.644 54.000 -0.117 0.000 0.668 353 D CB -0.513 40.230 40.800 -0.096 0.000 1.060 353 D HN 0.732 nan 8.370 nan 0.000 0.429 354 A N 0.120 122.742 122.820 -0.329 0.000 1.892 354 A HA -0.236 4.087 4.320 0.007 0.000 0.218 354 A C 2.304 179.902 177.584 0.023 0.000 1.188 354 A CA 2.161 54.020 52.037 -0.297 0.000 0.631 354 A CB -0.584 18.302 19.000 -0.189 0.000 0.822 354 A HN 0.618 nan 8.150 nan 0.000 0.447 355 S N -0.438 115.243 115.700 -0.031 0.000 2.515 355 S HA -0.074 4.400 4.470 0.007 0.000 0.231 355 S C 1.828 176.387 174.600 -0.069 0.000 0.987 355 S CA 1.221 59.416 58.200 -0.007 0.000 0.936 355 S CB -0.600 62.591 63.200 -0.016 0.000 0.766 355 S HN 0.731 nan 8.310 nan 0.000 0.528 356 S N 0.595 116.174 115.700 -0.201 0.000 2.469 356 S HA -0.059 4.415 4.470 0.007 0.000 0.238 356 S C 0.688 175.012 174.600 -0.459 0.000 0.998 356 S CA 0.457 58.421 58.200 -0.394 0.000 0.957 356 S CB -0.519 62.304 63.200 -0.628 0.000 0.764 356 S HN 0.710 nan 8.310 nan 0.000 0.514 357 Y N 1.253 121.569 120.300 0.027 0.000 2.636 357 Y HA 0.590 5.143 4.550 0.006 0.000 0.260 357 Y C 0.948 176.891 175.900 0.072 0.000 1.177 357 Y CA -0.696 57.443 58.100 0.065 0.000 1.209 357 Y CB -0.441 38.095 38.460 0.126 0.000 1.166 357 Y HN 0.297 nan 8.280 nan 0.000 0.531 358 A N 0.725 123.624 122.820 0.132 0.000 2.561 358 A HA 0.377 4.701 4.320 0.007 0.000 0.251 358 A C 1.605 179.245 177.584 0.094 0.000 1.062 358 A CA 1.319 53.419 52.037 0.105 0.000 0.761 358 A CB -0.814 18.219 19.000 0.054 0.000 0.986 358 A HN 1.018 nan 8.150 nan 0.000 0.510 359 G N 2.036 110.894 108.800 0.096 0.000 2.232 359 G HA2 -0.179 3.785 3.960 0.007 0.000 0.226 359 G HA3 -0.179 3.785 3.960 0.007 0.000 0.226 359 G C 0.349 175.302 174.900 0.089 0.000 0.996 359 G CA 0.329 45.475 45.100 0.077 0.000 0.626 359 G HN 0.745 nan 8.290 nan 0.000 0.509 360 K N 0.751 121.226 120.400 0.127 0.000 2.090 360 K HA 0.768 5.092 4.320 0.007 0.000 0.250 360 K C -0.252 176.411 176.600 0.105 0.000 1.004 360 K CA -0.099 56.260 56.287 0.121 0.000 0.919 360 K CB 1.239 33.839 32.500 0.167 0.000 1.045 360 K HN 0.122 nan 8.250 nan 0.000 0.471 361 T N 0.051 114.650 114.554 0.075 0.000 2.912 361 T HA 0.405 4.759 4.350 0.007 0.000 0.299 361 T C -1.395 173.330 174.700 0.041 0.000 1.052 361 T CA -0.456 61.684 62.100 0.065 0.000 0.996 361 T CB 1.203 70.101 68.868 0.050 0.000 1.070 361 T HN 0.663 nan 8.240 nan 0.000 0.465 362 c N 2.339 120.972 118.600 0.056 0.000 2.985 362 c HA 0.865 5.439 4.570 0.007 0.000 0.332 362 c C -0.658 173.485 174.090 0.090 0.000 1.164 362 c CA -0.236 56.106 56.329 0.022 0.000 1.347 362 c CB 1.204 43.661 42.510 -0.088 0.000 1.764 362 c HN 0.948 nan 8.230 nan 0.000 0.489 363 T N 5.035 119.622 114.554 0.056 0.000 2.881 363 T HA 0.757 5.111 4.350 0.007 0.000 0.290 363 T C -1.429 173.303 174.700 0.052 0.000 1.000 363 T CA -0.288 61.859 62.100 0.077 0.000 0.978 363 T CB 0.772 69.665 68.868 0.042 0.000 0.997 363 T HN 0.577 nan 8.240 nan 0.000 0.443 364 L N 3.158 124.430 121.223 0.082 0.000 2.279 364 L HA 0.746 5.090 4.340 0.007 0.000 0.262 364 L C -0.040 176.858 176.870 0.046 0.000 1.019 364 L CA -0.872 53.998 54.840 0.050 0.000 0.823 364 L CB 2.029 44.124 42.059 0.060 0.000 1.358 364 L HN 0.671 nan 8.230 nan 0.000 0.432 365 R N 0.980 121.498 120.500 0.030 0.000 2.621 365 R HA 0.813 5.157 4.340 0.007 0.000 0.292 365 R C -1.106 175.213 176.300 0.030 0.000 0.969 365 R CA -0.567 55.550 56.100 0.029 0.000 0.887 365 R CB 1.591 31.902 30.300 0.019 0.000 1.180 365 R HN 0.679 nan 8.270 nan 0.000 0.450 366 I N -0.534 120.059 120.570 0.037 0.000 2.863 366 I HA 0.665 4.839 4.170 0.007 0.000 0.311 366 I C -1.058 175.085 176.117 0.042 0.000 1.026 366 I CA -1.116 60.209 61.300 0.041 0.000 1.077 366 I CB 1.971 40.000 38.000 0.048 0.000 1.262 366 I HN 0.315 nan 8.210 nan 0.000 0.461 367 K N 3.321 123.751 120.400 0.050 0.000 2.502 367 K HA 0.585 4.909 4.320 0.007 0.000 0.254 367 K C -1.402 175.253 176.600 0.093 0.000 0.947 367 K CA -0.332 55.991 56.287 0.059 0.000 0.834 367 K CB 1.624 34.155 32.500 0.051 0.000 1.112 367 K HN 0.466 nan 8.250 nan 0.000 0.427 368 L N 2.336 123.637 121.223 0.129 0.000 2.325 368 L HA 0.661 5.005 4.340 0.007 0.000 0.279 368 L C -0.168 176.900 176.870 0.331 0.000 1.054 368 L CA -0.314 54.656 54.840 0.217 0.000 0.804 368 L CB 1.497 43.719 42.059 0.272 0.000 1.200 368 L HN 0.780 nan 8.230 nan 0.000 0.436 369 A N 5.266 128.232 122.820 0.244 0.000 2.322 369 A HA 0.535 4.859 4.320 0.007 0.000 0.269 369 A C -1.773 175.839 177.584 0.046 0.000 1.094 369 A CA -1.031 51.102 52.037 0.161 0.000 0.807 369 A CB -0.194 18.843 19.000 0.062 0.000 1.047 369 A HN 0.739 nan 8.150 nan 0.000 0.487 370 P HA -0.144 nan 4.420 nan 0.000 0.221 370 P C 0.285 177.386 177.300 -0.332 0.000 1.145 370 P CA 1.674 64.252 63.100 -0.871 0.000 0.795 370 P CB 0.058 31.358 31.700 -0.667 0.000 0.775 371 D N -2.630 117.687 120.400 -0.138 0.000 2.349 371 D HA 0.144 4.788 4.640 0.007 0.000 0.214 371 D C 1.380 177.699 176.300 0.031 0.000 1.063 371 D CA 0.405 54.374 54.000 -0.050 0.000 0.847 371 D CB -0.738 40.040 40.800 -0.036 0.000 0.933 371 D HN 0.190 nan 8.370 nan 0.000 0.513 372 G N -0.008 108.844 108.800 0.086 0.000 2.176 372 G HA2 -0.279 3.685 3.960 0.007 0.000 0.232 372 G HA3 -0.279 3.685 3.960 0.007 0.000 0.232 372 G C 0.159 175.125 174.900 0.110 0.000 0.986 372 G CA 0.112 45.309 45.100 0.162 0.000 0.643 372 G HN 0.317 nan 8.290 nan 0.000 0.522 373 M N 0.225 119.873 119.600 0.079 0.000 2.242 373 M HA 0.491 4.975 4.480 0.007 0.000 0.344 373 M C 0.512 176.858 176.300 0.077 0.000 1.140 373 M CA -0.607 54.730 55.300 0.063 0.000 1.160 373 M CB 0.949 33.575 32.600 0.043 0.000 1.491 373 M HN 0.130 nan 8.290 nan 0.000 0.459 374 L N 2.886 124.145 121.223 0.060 0.000 2.361 374 L HA 0.057 4.401 4.340 0.007 0.000 0.278 374 L C 0.354 177.256 176.870 0.054 0.000 1.113 374 L CA 0.355 55.230 54.840 0.059 0.000 0.849 374 L CB 0.654 42.738 42.059 0.042 0.000 1.155 374 L HN 0.698 nan 8.230 nan 0.000 0.452 375 L N 3.194 124.455 121.223 0.062 0.000 2.202 375 L HA 0.262 4.606 4.340 0.007 0.000 0.205 375 L C 0.258 177.152 176.870 0.039 0.000 1.083 375 L CA 0.912 55.783 54.840 0.052 0.000 0.790 375 L CB -0.286 41.811 42.059 0.063 0.000 0.942 375 L HN 0.811 nan 8.230 nan 0.000 0.452 376 D N -2.289 118.135 120.400 0.039 0.000 2.663 376 D HA 0.465 5.109 4.640 0.007 0.000 0.233 376 D C -1.537 174.779 176.300 0.026 0.000 1.240 376 D CA -0.425 53.591 54.000 0.028 0.000 0.774 376 D CB 1.773 42.589 40.800 0.025 0.000 1.443 376 D HN -0.108 nan 8.370 nan 0.000 0.441 377 I N 1.524 122.103 120.570 0.016 0.000 2.644 377 I HA 0.432 4.606 4.170 0.007 0.000 0.291 377 I C -1.622 174.495 176.117 0.001 0.000 1.180 377 I CA -0.500 60.807 61.300 0.011 0.000 1.040 377 I CB 1.285 39.289 38.000 0.007 0.000 1.255 377 I HN 0.232 nan 8.210 nan 0.000 0.422 378 K N 7.702 128.103 120.400 0.001 0.000 2.378 378 K HA 0.553 4.877 4.320 0.007 0.000 0.252 378 K C -2.792 173.801 176.600 -0.012 0.000 0.931 378 K CA -1.798 54.486 56.287 -0.006 0.000 0.794 378 K CB 2.134 34.633 32.500 -0.000 0.000 1.181 378 K HN 0.248 nan 8.250 nan 0.000 0.425 379 P HA 0.220 nan 4.420 nan 0.000 0.286 379 P C -0.795 176.495 177.300 -0.017 0.000 1.269 379 P CA -0.318 62.763 63.100 -0.032 0.000 0.787 379 P CB 0.652 32.324 31.700 -0.046 0.000 0.920 380 E N 2.045 122.239 120.200 -0.009 0.000 2.815 380 E HA 0.455 4.809 4.350 0.007 0.000 0.211 380 E C 0.062 176.661 176.600 -0.002 0.000 1.004 380 E CA -0.526 55.872 56.400 -0.002 0.000 1.173 380 E CB 0.099 29.801 29.700 0.004 0.000 1.163 380 E HN 0.729 nan 8.360 nan 0.000 0.449 381 G N -0.245 108.550 108.800 -0.008 0.000 2.742 381 G HA2 0.302 4.266 3.960 0.007 0.000 0.686 381 G HA3 0.302 4.266 3.960 0.007 0.000 0.686 381 G C -0.099 174.797 174.900 -0.006 0.000 1.220 381 G CA -0.670 44.427 45.100 -0.005 0.000 0.783 381 G HN 0.564 nan 8.290 nan 0.000 0.646 382 G N 0.302 109.099 108.800 -0.006 0.000 2.340 382 G HA2 0.501 4.465 3.960 0.007 0.000 0.282 382 G HA3 0.501 4.465 3.960 0.007 0.000 0.282 382 G C -0.874 174.023 174.900 -0.004 0.000 1.312 382 G CA 0.501 45.600 45.100 -0.001 0.000 0.942 382 G HN 1.714 nan 8.290 nan 0.000 0.495 383 D N 1.027 121.428 120.400 0.002 0.000 2.363 383 D HA 0.447 5.091 4.640 0.007 0.000 0.263 383 D C -0.593 175.699 176.300 -0.013 0.000 1.258 383 D CA -1.177 52.830 54.000 0.012 0.000 0.907 383 D CB 1.283 42.110 40.800 0.044 0.000 1.107 383 D HN 0.035 nan 8.370 nan 0.000 0.495 384 P HA -0.290 nan 4.420 nan 0.000 0.220 384 P C 0.778 178.066 177.300 -0.021 0.000 1.155 384 P CA 2.050 65.142 63.100 -0.014 0.000 0.880 384 P CB 0.144 31.847 31.700 0.005 0.000 0.790 385 A N -1.371 121.459 122.820 0.017 0.000 1.874 385 A HA -0.109 4.215 4.320 0.007 0.000 0.214 385 A C 2.118 179.638 177.584 -0.107 0.000 1.189 385 A CA 1.199 53.268 52.037 0.054 0.000 0.615 385 A CB -1.527 17.589 19.000 0.194 0.000 0.830 385 A HN 0.163 nan 8.150 nan 0.000 0.443 386 L N 0.011 121.104 121.223 -0.216 0.000 2.012 386 L HA -0.177 4.167 4.340 0.007 0.000 0.210 386 L C 2.418 179.042 176.870 -0.409 0.000 1.073 386 L CA 2.157 56.669 54.840 -0.546 0.000 0.748 386 L CB -1.094 40.810 42.059 -0.259 0.000 0.891 386 L HN 0.442 nan 8.230 nan 0.000 0.431 387 c N -0.754 117.691 118.600 -0.258 0.000 2.413 387 c HA -0.173 4.401 4.570 0.007 0.000 0.277 387 c C 2.803 176.742 174.090 -0.252 0.000 1.265 387 c CA 1.103 57.276 56.329 -0.261 0.000 1.752 387 c CB -0.787 41.634 42.510 -0.149 0.000 1.998 387 c HN 0.700 nan 8.230 nan 0.000 0.489 388 Q N 1.187 120.884 119.800 -0.172 0.000 2.046 388 Q HA -0.035 4.309 4.340 0.007 0.000 0.200 388 Q C 2.220 178.148 176.000 -0.120 0.000 0.975 388 Q CA 2.320 58.055 55.803 -0.113 0.000 0.836 388 Q CB -0.553 28.155 28.738 -0.049 0.000 0.896 388 Q HN 0.594 nan 8.270 nan 0.000 0.428 389 A N 0.348 123.085 122.820 -0.138 0.000 1.902 389 A HA -0.075 4.249 4.320 0.007 0.000 0.217 389 A C 2.296 179.808 177.584 -0.120 0.000 1.181 389 A CA 2.047 54.064 52.037 -0.033 0.000 0.623 389 A CB -1.242 17.760 19.000 0.004 0.000 0.818 389 A HN 0.506 nan 8.150 nan 0.000 0.443 390 A N -0.206 122.320 122.820 -0.490 0.000 1.883 390 A HA -0.111 4.212 4.320 0.007 0.000 0.217 390 A C 2.193 179.435 177.584 -0.570 0.000 1.186 390 A CA 1.571 52.959 52.037 -1.081 0.000 0.624 390 A CB -0.716 17.139 19.000 -1.908 0.000 0.822 390 A HN 0.481 nan 8.150 nan 0.000 0.444 391 L N -0.944 120.065 121.223 -0.357 0.000 2.043 391 L HA -0.291 4.053 4.340 0.007 0.000 0.212 391 L C 3.130 179.949 176.870 -0.085 0.000 1.075 391 L CA 1.387 56.123 54.840 -0.174 0.000 0.752 391 L CB -0.569 41.416 42.059 -0.122 0.000 0.891 391 L HN 0.506 nan 8.230 nan 0.000 0.432 392 A N -0.367 122.421 122.820 -0.053 0.000 1.855 392 A HA -0.160 4.164 4.320 0.007 0.000 0.215 392 A C 2.529 180.150 177.584 0.060 0.000 1.191 392 A CA 1.647 53.698 52.037 0.023 0.000 0.613 392 A CB -0.807 18.231 19.000 0.064 0.000 0.829 392 A HN 0.425 nan 8.150 nan 0.000 0.442 393 A N 0.087 122.952 122.820 0.076 0.000 1.869 393 A HA -0.042 4.282 4.320 0.007 0.000 0.218 393 A C 2.565 180.190 177.584 0.068 0.000 1.203 393 A CA 3.031 55.136 52.037 0.114 0.000 0.638 393 A CB -1.319 17.760 19.000 0.131 0.000 0.831 393 A HN 1.236 nan 8.150 nan 0.000 0.450 394 A N -0.756 122.084 122.820 0.034 0.000 1.902 394 A HA -0.163 4.161 4.320 0.007 0.000 0.217 394 A C 2.115 179.717 177.584 0.030 0.000 1.181 394 A CA 1.868 53.931 52.037 0.043 0.000 0.623 394 A CB -0.466 18.562 19.000 0.046 0.000 0.818 394 A HN 0.584 nan 8.150 nan 0.000 0.443 395 K N -0.473 119.941 120.400 0.023 0.000 2.097 395 K HA -0.022 4.302 4.320 0.007 0.000 0.206 395 K C 1.720 178.341 176.600 0.036 0.000 1.049 395 K CA 1.320 57.622 56.287 0.025 0.000 0.933 395 K CB -0.306 32.205 32.500 0.018 0.000 0.717 395 K HN 0.477 nan 8.250 nan 0.000 0.442 396 L N 0.749 122.002 121.223 0.051 0.000 2.270 396 L HA 0.070 4.414 4.340 0.007 0.000 0.210 396 L C 1.024 177.926 176.870 0.053 0.000 1.104 396 L CA -0.397 54.480 54.840 0.062 0.000 0.804 396 L CB -0.349 41.768 42.059 0.096 0.000 0.937 396 L HN 0.048 nan 8.230 nan 0.000 0.450 397 A N 1.022 123.868 122.820 0.045 0.000 2.587 397 A HA -0.005 4.319 4.320 0.007 0.000 0.233 397 A C 0.250 177.845 177.584 0.018 0.000 1.049 397 A CA 0.394 52.446 52.037 0.025 0.000 0.754 397 A CB 0.048 19.053 19.000 0.007 0.000 0.977 397 A HN 0.081 nan 8.150 nan 0.000 0.509 398 K N 3.260 123.667 120.400 0.011 0.000 2.291 398 K HA 0.313 4.637 4.320 0.007 0.000 0.242 398 K C -0.684 175.915 176.600 -0.001 0.000 1.098 398 K CA 0.177 56.472 56.287 0.012 0.000 1.036 398 K CB 0.356 32.866 32.500 0.017 0.000 1.655 398 K HN 0.619 nan 8.250 nan 0.000 0.432 399 I N 5.336 125.904 120.570 -0.003 0.000 2.452 399 I HA 0.067 4.241 4.170 0.007 0.000 0.287 399 I C -1.505 174.637 176.117 0.041 0.000 1.079 399 I CA -1.594 59.693 61.300 -0.022 0.000 1.387 399 I CB 0.598 38.580 38.000 -0.029 0.000 1.404 399 I HN 0.196 nan 8.210 nan 0.000 0.522 400 P HA 0.084 nan 4.420 nan 0.000 0.274 400 P C -0.762 176.673 177.300 0.223 0.000 1.256 400 P CA -0.712 62.463 63.100 0.124 0.000 0.795 400 P CB 0.692 32.469 31.700 0.128 0.000 1.038 401 K N 1.208 121.690 120.400 0.136 0.000 2.448 401 K HA 0.162 4.486 4.320 0.007 0.000 0.278 401 K C -2.078 174.527 176.600 0.009 0.000 1.009 401 K CA -1.246 55.088 56.287 0.079 0.000 0.995 401 K CB -0.555 31.949 32.500 0.007 0.000 0.917 401 K HN 0.273 nan 8.250 nan 0.000 0.481 402 P HA 0.014 nan 4.420 nan 0.000 0.267 402 P C -2.242 174.857 177.300 -0.335 0.000 1.200 402 P CA -1.099 61.564 63.100 -0.729 0.000 0.772 402 P CB 0.269 31.673 31.700 -0.492 0.000 0.855 403 P HA -0.126 nan 4.420 nan 0.000 0.220 403 P C 0.085 177.332 177.300 -0.088 0.000 1.144 403 P CA 1.492 64.520 63.100 -0.120 0.000 0.800 403 P CB 0.098 31.754 31.700 -0.073 0.000 0.772 404 S N -4.075 111.563 115.700 -0.103 0.000 2.627 404 S HA 0.245 4.719 4.470 0.007 0.000 0.268 404 S C 0.546 175.135 174.600 -0.018 0.000 1.130 404 S CA -0.687 57.483 58.200 -0.050 0.000 0.819 404 S CB 1.011 64.195 63.200 -0.025 0.000 1.100 404 S HN -0.166 nan 8.310 nan 0.000 0.465 405 Q N 1.068 120.874 119.800 0.010 0.000 2.124 405 Q HA 0.117 4.461 4.340 0.007 0.000 0.202 405 Q C 2.140 178.207 176.000 0.112 0.000 0.977 405 Q CA 2.604 58.455 55.803 0.079 0.000 0.850 405 Q CB -0.852 27.915 28.738 0.049 0.000 0.901 405 Q HN 0.943 nan 8.270 nan 0.000 0.429 406 A N -0.446 122.402 122.820 0.047 0.000 1.865 406 A HA -0.192 4.132 4.320 0.007 0.000 0.217 406 A C 2.244 179.842 177.584 0.024 0.000 1.191 406 A CA 1.960 54.012 52.037 0.026 0.000 0.623 406 A CB -1.079 17.925 19.000 0.007 0.000 0.826 406 A HN 0.287 nan 8.150 nan 0.000 0.444 407 V N -1.158 118.775 119.914 0.032 0.000 2.407 407 V HA -0.283 3.841 4.120 0.007 0.000 0.248 407 V C 2.355 178.530 176.094 0.135 0.000 1.055 407 V CA 2.092 64.433 62.300 0.068 0.000 1.049 407 V CB -1.215 30.615 31.823 0.012 0.000 0.662 407 V HN 0.700 nan 8.190 nan 0.000 0.455 408 Y N 1.801 122.089 120.300 -0.020 0.000 2.053 408 Y HA -0.268 4.287 4.550 0.008 0.000 0.277 408 Y C 2.612 178.554 175.900 0.070 0.000 1.159 408 Y CA 2.097 60.218 58.100 0.035 0.000 1.125 408 Y CB -0.412 38.041 38.460 -0.011 0.000 0.969 408 Y HN 0.249 nan 8.280 nan 0.000 0.492 409 E N -0.005 120.090 120.200 -0.174 0.000 2.114 409 E HA -0.203 4.151 4.350 0.007 0.000 0.199 409 E C 2.454 178.896 176.600 -0.264 0.000 1.008 409 E CA 1.699 57.939 56.400 -0.267 0.000 0.810 409 E CB -0.883 28.763 29.700 -0.090 0.000 0.739 409 E HN 0.480 nan 8.360 nan 0.000 0.456 410 V N 0.147 119.916 119.914 -0.242 0.000 2.392 410 V HA -0.220 3.904 4.120 0.007 0.000 0.249 410 V C 1.694 177.439 176.094 -0.581 0.000 1.059 410 V CA 1.637 63.667 62.300 -0.450 0.000 1.051 410 V CB -0.476 30.972 31.823 -0.625 0.000 0.658 410 V HN 0.130 nan 8.190 nan 0.000 0.455 411 F N -1.095 118.810 119.950 -0.076 0.000 2.682 411 F HA 0.301 4.833 4.527 0.008 0.000 0.308 411 F C 1.842 177.577 175.800 -0.110 0.000 1.093 411 F CA -0.446 57.535 58.000 -0.033 0.000 1.244 411 F CB -0.198 38.869 39.000 0.111 0.000 1.052 411 F HN -0.088 nan 8.300 nan 0.000 0.573 412 K N 1.018 121.308 120.400 -0.183 0.000 2.144 412 K HA -0.232 4.092 4.320 0.007 0.000 0.209 412 K C 0.121 176.677 176.600 -0.072 0.000 1.047 412 K CA 2.018 58.131 56.287 -0.290 0.000 0.927 412 K CB -0.205 32.033 32.500 -0.436 0.000 0.716 412 K HN 0.326 nan 8.250 nan 0.000 0.454 413 N N -0.861 117.814 118.700 -0.042 0.000 2.517 413 N HA 0.197 4.940 4.740 0.007 0.000 0.285 413 N C -1.420 174.103 175.510 0.022 0.000 1.528 413 N CA -0.335 52.711 53.050 -0.006 0.000 0.892 413 N CB 1.559 40.030 38.487 -0.026 0.000 1.356 413 N HN 0.124 nan 8.380 nan 0.000 0.495 414 A N 2.111 124.976 122.820 0.074 0.000 2.546 414 A HA 0.202 4.526 4.320 0.007 0.000 0.243 414 A C -2.070 175.553 177.584 0.065 0.000 1.063 414 A CA -0.502 51.602 52.037 0.112 0.000 0.757 414 A CB -0.120 19.023 19.000 0.238 0.000 0.991 414 A HN 0.114 nan 8.150 nan 0.000 0.503 415 P HA 0.417 nan 4.420 nan 0.000 0.279 415 P C -1.132 176.182 177.300 0.023 0.000 1.239 415 P CA -0.294 62.825 63.100 0.032 0.000 0.789 415 P CB 1.036 32.748 31.700 0.019 0.000 0.933 416 L N 3.053 124.292 121.223 0.026 0.000 2.346 416 L HA 0.495 4.839 4.340 0.007 0.000 0.276 416 L C 0.055 176.922 176.870 -0.005 0.000 1.006 416 L CA -0.138 54.686 54.840 -0.027 0.000 0.817 416 L CB 1.142 43.217 42.059 0.027 0.000 1.272 416 L HN 0.268 nan 8.230 nan 0.000 0.421 417 D N 1.700 122.013 120.400 -0.145 0.000 2.278 417 D HA 0.525 5.169 4.640 0.007 0.000 0.245 417 D C -1.197 174.939 176.300 -0.274 0.000 1.052 417 D CA 0.126 54.079 54.000 -0.079 0.000 0.834 417 D CB 1.099 41.856 40.800 -0.071 0.000 1.194 417 D HN 0.066 nan 8.370 nan 0.000 0.481 418 F N 2.002 121.876 119.950 -0.126 0.000 2.375 418 F HA 0.381 4.911 4.527 0.005 0.000 0.361 418 F C 0.681 176.446 175.800 -0.059 0.000 1.117 418 F CA -0.773 57.133 58.000 -0.157 0.000 1.037 418 F CB 1.363 40.191 39.000 -0.287 0.000 1.192 418 F HN 0.031 nan 8.300 nan 0.000 0.452 419 K N 4.898 125.350 120.400 0.086 0.000 2.827 419 K HA 0.413 4.737 4.320 0.007 0.000 0.186 419 K C -2.798 173.873 176.600 0.117 0.000 1.093 419 K CA -1.598 54.746 56.287 0.096 0.000 0.993 419 K CB 0.744 33.271 32.500 0.046 0.000 1.199 419 K HN 0.253 nan 8.250 nan 0.000 0.598 420 P HA 0.185 nan 4.420 nan 0.000 0.272 420 P C -0.988 176.394 177.300 0.136 0.000 1.223 420 P CA -0.395 62.833 63.100 0.214 0.000 0.784 420 P CB 1.400 33.297 31.700 0.328 0.000 0.923 421 A N 0.000 122.882 122.820 0.103 0.000 2.254 421 A HA 0.000 4.324 4.320 0.007 0.000 0.244 421 A CA 0.000 52.077 52.037 0.067 0.000 0.836 421 A CB 0.000 19.029 19.000 0.048 0.000 0.831 421 A HN 0.000 nan 8.150 nan 0.000 0.486