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 1jj4_1_B DATA FIRST_RESID 285 DATA SEQUENCE HMTPIIHLKG DRNSLKCLRY RLRKHSDHYR DISSTWHWTX XXXEKTGILT DATA SEQUENCE VTYHSETQRT KFLNTVAIPD SVQILVGYMT 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 285 H HA 0.000 nan 4.556 nan 0.000 0.296 285 H C 0.000 175.351 175.328 0.038 0.000 0.993 285 H CA 0.000 56.064 56.048 0.026 0.000 1.023 285 H CB 0.000 29.773 29.762 0.018 0.000 1.292 286 M N 1.816 121.494 119.600 0.129 0.000 2.268 286 M HA 0.380 4.853 4.480 -0.011 0.000 0.340 286 M C -0.733 175.685 176.300 0.197 0.000 1.099 286 M CA 0.021 55.399 55.300 0.131 0.000 1.053 286 M CB 0.327 32.955 32.600 0.047 0.000 1.284 286 M HN 0.111 nan 8.290 nan 0.000 0.410 287 T N 6.497 121.159 114.554 0.181 0.000 2.794 287 T HA 0.420 4.763 4.350 -0.011 0.000 0.296 287 T C -2.588 172.199 174.700 0.145 0.000 0.949 287 T CA -0.841 61.342 62.100 0.138 0.000 1.101 287 T CB 0.505 69.399 68.868 0.044 0.000 0.905 287 T HN 0.434 nan 8.240 nan 0.000 0.516 288 P HA 0.384 nan 4.420 nan 0.000 0.276 288 P C -0.547 176.698 177.300 -0.092 0.000 1.235 288 P CA -0.318 62.635 63.100 -0.244 0.000 0.772 288 P CB 0.566 32.188 31.700 -0.131 0.000 0.871 289 I N 1.553 121.981 120.570 -0.236 0.000 3.467 289 I HA 0.743 4.906 4.170 -0.011 0.000 0.314 289 I C -0.964 175.061 176.117 -0.153 0.000 1.177 289 I CA -1.759 59.495 61.300 -0.077 0.000 0.943 289 I CB 2.449 40.352 38.000 -0.161 0.000 1.338 289 I HN 0.317 nan 8.210 nan 0.000 0.482 290 I N -1.212 119.285 120.570 -0.122 0.000 2.918 290 I HA 0.552 4.715 4.170 -0.011 0.000 0.301 290 I C -1.783 174.275 176.117 -0.098 0.000 1.312 290 I CA -0.563 60.658 61.300 -0.133 0.000 1.007 290 I CB 2.526 40.498 38.000 -0.048 0.000 1.281 290 I HN 0.692 nan 8.210 nan 0.000 0.440 291 H N 4.375 123.464 119.070 0.032 0.000 2.505 291 H HA 0.627 5.174 4.556 -0.014 0.000 0.338 291 H C -1.164 174.170 175.328 0.009 0.000 1.057 291 H CA -0.805 55.263 56.048 0.033 0.000 1.202 291 H CB 2.202 32.002 29.762 0.063 0.000 1.466 291 H HN 0.367 nan 8.280 nan 0.000 0.499 292 L N 4.237 125.532 121.223 0.120 0.000 2.272 292 L HA 0.429 4.762 4.340 -0.011 0.000 0.289 292 L C -0.346 176.513 176.870 -0.019 0.000 1.032 292 L CA -0.436 54.437 54.840 0.055 0.000 0.810 292 L CB 1.115 43.207 42.059 0.055 0.000 1.205 292 L HN 0.460 nan 8.230 nan 0.000 0.422 293 K N 2.192 122.580 120.400 -0.020 0.000 2.324 293 K HA 0.862 5.175 4.320 -0.011 0.000 0.253 293 K C -0.172 176.401 176.600 -0.045 0.000 0.932 293 K CA -0.560 55.686 56.287 -0.067 0.000 0.799 293 K CB 2.558 35.022 32.500 -0.059 0.000 1.154 293 K HN 0.770 nan 8.250 nan 0.000 0.425 294 G N 1.048 109.809 108.800 -0.064 0.000 2.323 294 G HA2 -0.057 3.897 3.960 -0.011 0.000 0.291 294 G HA3 -0.057 3.897 3.960 -0.011 0.000 0.291 294 G C -1.682 173.184 174.900 -0.056 0.000 1.278 294 G CA -0.894 44.179 45.100 -0.045 0.000 0.860 294 G HN 0.606 nan 8.290 nan 0.000 0.504 295 D N 0.050 120.425 120.400 -0.042 0.000 2.531 295 D HA 0.035 4.668 4.640 -0.011 0.000 0.239 295 D C 1.603 177.872 176.300 -0.051 0.000 1.144 295 D CA 0.122 54.094 54.000 -0.045 0.000 0.869 295 D CB 0.853 41.634 40.800 -0.032 0.000 1.160 295 D HN 0.423 nan 8.370 nan 0.000 0.484 296 R N 2.905 123.367 120.500 -0.064 0.000 2.103 296 R HA -0.182 4.151 4.340 -0.011 0.000 0.242 296 R C 2.132 178.409 176.300 -0.038 0.000 1.142 296 R CA 1.523 57.586 56.100 -0.062 0.000 0.960 296 R CB -0.218 30.036 30.300 -0.076 0.000 0.858 296 R HN 0.569 nan 8.270 nan 0.000 0.439 297 N N -0.359 118.320 118.700 -0.035 0.000 2.270 297 N HA -0.128 4.606 4.740 -0.011 0.000 0.181 297 N C 1.637 177.136 175.510 -0.018 0.000 1.016 297 N CA 1.296 54.331 53.050 -0.026 0.000 0.870 297 N CB 0.071 38.541 38.487 -0.029 0.000 0.979 297 N HN 0.123 nan 8.380 nan 0.000 0.431 298 S N 0.666 116.355 115.700 -0.018 0.000 2.368 298 S HA 0.028 4.491 4.470 -0.011 0.000 0.224 298 S C 2.152 176.753 174.600 0.001 0.000 1.029 298 S CA 0.513 58.708 58.200 -0.008 0.000 0.988 298 S CB -0.194 62.999 63.200 -0.011 0.000 0.838 298 S HN 0.335 nan 8.310 nan 0.000 0.462 299 L N 1.193 122.411 121.223 -0.009 0.000 2.093 299 L HA -0.058 4.275 4.340 -0.011 0.000 0.208 299 L C 2.710 179.589 176.870 0.015 0.000 1.085 299 L CA 1.482 56.320 54.840 -0.003 0.000 0.755 299 L CB -0.461 41.579 42.059 -0.031 0.000 0.904 299 L HN 0.377 nan 8.230 nan 0.000 0.435 300 K N -0.070 120.337 120.400 0.012 0.000 2.025 300 K HA -0.184 4.129 4.320 -0.011 0.000 0.207 300 K C 2.189 178.823 176.600 0.057 0.000 1.049 300 K CA 1.833 58.138 56.287 0.029 0.000 0.933 300 K CB -0.128 32.379 32.500 0.012 0.000 0.714 300 K HN 0.342 nan 8.250 nan 0.000 0.438 301 C N 0.877 120.201 119.300 0.040 0.000 2.435 301 C HA -0.052 4.401 4.460 -0.011 0.000 0.279 301 C C 2.530 177.596 174.990 0.127 0.000 1.321 301 C CA 0.147 59.202 59.018 0.063 0.000 1.752 301 C CB -0.825 26.924 27.740 0.015 0.000 1.959 301 C HN 0.576 nan 8.230 nan 0.000 0.500 302 L N 1.767 123.039 121.223 0.082 0.000 2.027 302 L HA -0.069 4.264 4.340 -0.011 0.000 0.206 302 L C 2.718 179.639 176.870 0.085 0.000 1.074 302 L CA 1.872 56.758 54.840 0.077 0.000 0.745 302 L CB -0.854 41.236 42.059 0.051 0.000 0.898 302 L HN 0.267 nan 8.230 nan 0.000 0.433 303 R N -1.609 118.936 120.500 0.075 0.000 2.096 303 R HA -0.309 4.025 4.340 -0.011 0.000 0.240 303 R C 2.428 178.781 176.300 0.089 0.000 1.139 303 R CA 2.257 58.388 56.100 0.052 0.000 0.952 303 R CB -0.910 29.416 30.300 0.045 0.000 0.854 303 R HN 0.541 nan 8.270 nan 0.000 0.436 304 Y N 1.269 121.579 120.300 0.016 0.000 2.139 304 Y HA -0.287 4.256 4.550 -0.012 0.000 0.282 304 Y C 2.081 178.002 175.900 0.035 0.000 1.179 304 Y CA 2.157 60.273 58.100 0.026 0.000 1.161 304 Y CB -0.083 38.387 38.460 0.018 0.000 0.970 304 Y HN 0.084 nan 8.280 nan 0.000 0.511 305 R N -0.361 120.161 120.500 0.037 0.000 2.075 305 R HA -0.056 4.277 4.340 -0.011 0.000 0.226 305 R C 2.297 178.578 176.300 -0.032 0.000 1.114 305 R CA 1.463 57.540 56.100 -0.039 0.000 0.972 305 R CB -0.504 29.823 30.300 0.045 0.000 0.869 305 R HN 0.381 nan 8.270 nan 0.000 0.437 306 L N 0.548 121.781 121.223 0.018 0.000 2.131 306 L HA -0.122 4.211 4.340 -0.011 0.000 0.210 306 L C 2.103 179.083 176.870 0.182 0.000 1.092 306 L CA 1.257 56.143 54.840 0.076 0.000 0.759 306 L CB -0.313 41.768 42.059 0.037 0.000 0.903 306 L HN 0.129 nan 8.230 nan 0.000 0.435 307 R N -0.255 120.301 120.500 0.093 0.000 2.323 307 R HA -0.021 4.312 4.340 -0.011 0.000 0.198 307 R C 1.613 177.929 176.300 0.027 0.000 0.988 307 R CA 0.091 56.282 56.100 0.152 0.000 1.041 307 R CB 0.054 30.402 30.300 0.081 0.000 0.926 307 R HN 0.185 nan 8.270 nan 0.000 0.476 308 K N -0.322 120.051 120.400 -0.045 0.000 2.365 308 K HA -0.035 4.278 4.320 -0.011 0.000 0.197 308 K C 0.923 177.508 176.600 -0.025 0.000 1.042 308 K CA 0.944 57.178 56.287 -0.089 0.000 0.987 308 K CB 0.301 32.721 32.500 -0.133 0.000 0.779 308 K HN 0.441 nan 8.250 nan 0.000 0.484 309 H N -0.854 118.234 119.070 0.031 0.000 2.439 309 H HA 0.543 5.093 4.556 -0.011 0.000 0.228 309 H C 0.995 176.351 175.328 0.046 0.000 1.423 309 H CA 0.254 56.317 56.048 0.026 0.000 1.386 309 H CB -0.332 29.444 29.762 0.024 0.000 1.641 309 H HN 0.199 nan 8.280 nan 0.000 0.508 310 S N -0.160 115.519 115.700 -0.036 0.000 2.653 310 S HA 0.111 4.575 4.470 -0.011 0.000 0.233 310 S C 1.718 175.996 174.600 -0.537 0.000 0.970 310 S CA 1.292 59.272 58.200 -0.366 0.000 0.947 310 S CB -0.860 nan 63.200 nan 0.000 0.771 310 S HN 0.956 nan 8.310 nan 0.000 0.538 311 D N -0.987 119.279 120.400 -0.223 0.000 2.347 311 D HA 0.220 4.853 4.640 -0.011 0.000 0.213 311 D C 1.328 177.592 176.300 -0.060 0.000 0.985 311 D CA 0.977 54.891 54.000 -0.144 0.000 0.879 311 D CB -1.217 39.541 40.800 -0.069 0.000 0.919 311 D HN 0.923 nan 8.370 nan 0.000 0.526 312 H N -1.268 117.814 119.070 0.020 0.000 2.567 312 H HA 0.571 5.120 4.556 -0.011 0.000 0.294 312 H C 0.134 175.778 175.328 0.527 0.000 1.050 312 H CA 0.482 56.702 56.048 0.286 0.000 1.168 312 H CB -0.884 29.095 29.762 0.361 0.000 1.422 312 H HN 0.788 nan 8.280 nan 0.000 0.562 313 Y N -6.061 114.385 120.300 0.244 0.000 2.765 313 Y HA 0.490 5.033 4.550 -0.012 0.000 0.350 313 Y C 0.688 176.570 175.900 -0.030 0.000 1.196 313 Y CA -0.678 57.420 58.100 -0.003 0.000 1.119 313 Y CB 0.170 38.474 38.460 -0.260 0.000 1.368 313 Y HN 0.138 nan 8.280 nan 0.000 0.463 314 R N 0.869 121.327 120.500 -0.070 0.000 2.055 314 R HA 0.278 4.611 4.340 -0.011 0.000 0.226 314 R C -0.153 176.181 176.300 0.056 0.000 1.135 314 R CA 2.267 58.264 56.100 -0.171 0.000 0.959 314 R CB -0.657 29.302 30.300 -0.568 0.000 0.854 314 R HN 0.818 nan 8.270 nan 0.000 0.431 315 D N -2.299 118.207 120.400 0.177 0.000 2.648 315 D HA 0.424 5.058 4.640 -0.011 0.000 0.244 315 D C -1.621 174.648 176.300 -0.051 0.000 1.244 315 D CA -0.521 53.591 54.000 0.187 0.000 0.772 315 D CB 1.393 42.213 40.800 0.032 0.000 1.379 315 D HN 0.227 nan 8.370 nan 0.000 0.428 316 I N 1.041 121.554 120.570 -0.096 0.000 2.509 316 I HA 0.423 4.586 4.170 -0.011 0.000 0.293 316 I C 0.772 176.853 176.117 -0.059 0.000 1.020 316 I CA -0.974 60.213 61.300 -0.188 0.000 1.088 316 I CB 1.872 39.691 38.000 -0.301 0.000 1.267 316 I HN 0.337 nan 8.210 nan 0.000 0.430 317 S N 3.296 118.986 115.700 -0.015 0.000 2.645 317 S HA 0.412 4.875 4.470 -0.011 0.000 0.266 317 S C 0.322 174.963 174.600 0.069 0.000 1.258 317 S CA -0.690 57.529 58.200 0.032 0.000 0.990 317 S CB 1.313 64.569 63.200 0.094 0.000 0.967 317 S HN 0.757 nan 8.310 nan 0.000 0.556 318 S N 0.701 116.445 115.700 0.073 0.000 2.608 318 S HA 0.290 4.753 4.470 -0.011 0.000 0.261 318 S C -0.023 174.673 174.600 0.160 0.000 1.314 318 S CA -0.698 57.552 58.200 0.084 0.000 0.992 318 S CB -0.442 62.793 63.200 0.058 0.000 0.935 318 S HN 0.796 nan 8.310 nan 0.000 0.564 319 T N 3.262 117.882 114.554 0.111 0.000 2.743 319 T HA 0.265 4.608 4.350 -0.011 0.000 0.290 319 T C 0.106 174.897 174.700 0.152 0.000 0.908 319 T CA -0.489 61.661 62.100 0.083 0.000 1.092 319 T CB -0.644 68.239 68.868 0.025 0.000 0.882 319 T HN 0.679 nan 8.240 nan 0.000 0.531 320 W N 4.475 125.734 121.300 -0.069 0.000 3.075 320 W HA 0.693 5.349 4.660 -0.006 0.000 0.334 320 W C -0.237 176.235 176.519 -0.079 0.000 1.288 320 W CA -0.974 56.308 57.345 -0.106 0.000 1.095 320 W CB 0.681 29.984 29.460 -0.262 0.000 1.564 320 W HN 0.699 nan 8.180 nan 0.000 0.629 321 H N -2.882 116.130 119.070 -0.097 0.000 2.967 321 H HA 0.307 4.857 4.556 -0.009 0.000 0.318 321 H C -1.961 173.282 175.328 -0.140 0.000 1.375 321 H CA -1.285 54.562 56.048 -0.336 0.000 1.132 321 H CB 0.349 30.017 29.762 -0.158 0.000 1.848 321 H HN 0.580 nan 8.280 nan 0.000 0.524 322 W N 1.562 122.904 121.300 0.070 0.000 2.303 322 W HA 0.440 5.089 4.660 -0.018 0.000 0.334 322 W C 0.786 177.365 176.519 0.100 0.000 1.197 322 W CA 0.055 57.452 57.345 0.086 0.000 1.262 322 W CB 1.434 30.943 29.460 0.082 0.000 1.153 322 W HN 0.775 nan 8.180 nan 0.000 0.596 329 K N 0.977 121.364 120.400 -0.022 0.000 2.360 329 K HA 0.099 4.413 4.320 -0.011 0.000 0.201 329 K C 1.761 178.310 176.600 -0.085 0.000 1.046 329 K CA 1.575 57.824 56.287 -0.062 0.000 0.945 329 K CB -1.080 31.394 32.500 -0.043 0.000 0.750 329 K HN 1.036 nan 8.250 nan 0.000 0.464 330 T N -3.039 111.477 114.554 -0.063 0.000 2.849 330 T HA 0.551 4.894 4.350 -0.011 0.000 0.284 330 T C 0.813 175.445 174.700 -0.114 0.000 1.004 330 T CA -0.344 61.709 62.100 -0.078 0.000 1.021 330 T CB 1.719 70.552 68.868 -0.058 0.000 1.013 330 T HN 0.366 nan 8.240 nan 0.000 0.527 331 G N -0.134 108.581 108.800 -0.141 0.000 2.705 331 G HA2 0.729 4.682 3.960 -0.011 0.000 0.299 331 G HA3 0.729 4.682 3.960 -0.011 0.000 0.299 331 G C -1.076 173.622 174.900 -0.336 0.000 1.315 331 G CA -1.273 43.706 45.100 -0.202 0.000 1.045 331 G HN 0.882 nan 8.290 nan 0.000 0.517 332 I N -0.441 119.796 120.570 -0.556 0.000 2.656 332 I HA 0.315 4.478 4.170 -0.011 0.000 0.292 332 I C -1.539 174.236 176.117 -0.570 0.000 1.144 332 I CA -0.665 60.183 61.300 -0.754 0.000 1.038 332 I CB 2.411 39.478 38.000 -1.554 0.000 1.244 332 I HN 0.189 nan 8.210 nan 0.000 0.420 333 L N 4.569 125.659 121.223 -0.222 0.000 2.333 333 L HA 0.582 4.915 4.340 -0.011 0.000 0.280 333 L C -0.318 176.637 176.870 0.141 0.000 1.004 333 L CA 0.113 54.952 54.840 -0.002 0.000 0.820 333 L CB 1.924 43.981 42.059 -0.004 0.000 1.247 333 L HN 0.549 nan 8.230 nan 0.000 0.416 334 T N 3.928 118.648 114.554 0.276 0.000 2.794 334 T HA 0.679 5.022 4.350 -0.011 0.000 0.280 334 T C -0.723 174.003 174.700 0.044 0.000 0.987 334 T CA -0.390 61.901 62.100 0.319 0.000 0.993 334 T CB 1.281 70.388 68.868 0.399 0.000 0.939 334 T HN 0.278 nan 8.240 nan 0.000 0.449 335 V N 3.843 123.716 119.914 -0.068 0.000 2.483 335 V HA 0.574 4.688 4.120 -0.011 0.000 0.297 335 V C 0.498 176.337 176.094 -0.426 0.000 1.027 335 V CA -1.036 61.063 62.300 -0.334 0.000 0.855 335 V CB 1.728 33.252 31.823 -0.497 0.000 0.995 335 V HN 1.076 nan 8.190 nan 0.000 0.424 336 T N 1.375 115.640 114.554 -0.483 0.000 2.944 336 T HA 0.817 5.160 4.350 -0.011 0.000 0.284 336 T C -1.014 173.266 174.700 -0.700 0.000 1.010 336 T CA -0.535 61.331 62.100 -0.389 0.000 1.025 336 T CB 1.622 70.360 68.868 -0.217 0.000 1.079 336 T HN 0.389 nan 8.240 nan 0.000 0.516 337 Y N -1.191 119.020 120.300 -0.149 0.000 2.562 337 Y HA 0.416 4.958 4.550 -0.013 0.000 0.345 337 Y C 0.983 176.806 175.900 -0.128 0.000 1.045 337 Y CA -1.037 56.996 58.100 -0.111 0.000 1.028 337 Y CB 1.659 40.073 38.460 -0.076 0.000 1.297 337 Y HN 0.794 nan 8.280 nan 0.000 0.463 338 H N -0.086 119.068 119.070 0.141 0.000 2.462 338 H HA 0.107 4.657 4.556 -0.010 0.000 0.292 338 H C 0.283 175.659 175.328 0.080 0.000 1.049 338 H CA 1.178 57.271 56.048 0.075 0.000 1.334 338 H CB 0.326 30.114 29.762 0.045 0.000 1.404 338 H HN 0.508 nan 8.280 nan 0.000 0.544 339 S N -1.743 114.085 115.700 0.214 0.000 2.636 339 S HA 0.150 4.613 4.470 -0.011 0.000 0.268 339 S C 0.391 175.036 174.600 0.074 0.000 1.159 339 S CA -0.994 57.284 58.200 0.131 0.000 0.815 339 S CB 1.779 65.045 63.200 0.110 0.000 1.130 339 S HN -0.017 nan 8.310 nan 0.000 0.471 340 E N 1.152 121.382 120.200 0.050 0.000 2.110 340 E HA -0.072 4.271 4.350 -0.011 0.000 0.193 340 E C 1.755 178.345 176.600 -0.016 0.000 0.988 340 E CA 1.960 58.361 56.400 0.002 0.000 0.804 340 E CB -0.761 28.960 29.700 0.036 0.000 0.745 340 E HN 0.770 nan 8.360 nan 0.000 0.458 341 T N 1.420 115.985 114.554 0.019 0.000 2.708 341 T HA -0.205 4.138 4.350 -0.011 0.000 0.266 341 T C 1.962 176.680 174.700 0.029 0.000 1.037 341 T CA 1.603 63.715 62.100 0.021 0.000 1.146 341 T CB -0.193 68.694 68.868 0.032 0.000 0.865 341 T HN 0.235 nan 8.240 nan 0.000 0.435 342 Q N 0.810 120.649 119.800 0.067 0.000 2.084 342 Q HA -0.122 4.211 4.340 -0.011 0.000 0.202 342 Q C 2.582 178.618 176.000 0.060 0.000 0.978 342 Q CA 1.094 56.977 55.803 0.134 0.000 0.844 342 Q CB -0.073 28.818 28.738 0.255 0.000 0.898 342 Q HN 0.324 nan 8.270 nan 0.000 0.426 343 R N -0.353 120.020 120.500 -0.211 0.000 2.081 343 R HA -0.108 4.226 4.340 -0.011 0.000 0.235 343 R C 1.968 178.065 176.300 -0.339 0.000 1.131 343 R CA 1.887 57.487 56.100 -0.833 0.000 0.960 343 R CB -0.442 29.263 30.300 -0.991 0.000 0.856 343 R HN 0.301 nan 8.270 nan 0.000 0.436 344 T N 1.320 115.779 114.554 -0.159 0.000 2.720 344 T HA -0.173 4.171 4.350 -0.011 0.000 0.268 344 T C 1.725 176.430 174.700 0.009 0.000 1.037 344 T CA 1.737 63.801 62.100 -0.060 0.000 1.144 344 T CB -0.127 68.723 68.868 -0.031 0.000 0.864 344 T HN 0.345 nan 8.240 nan 0.000 0.444 345 K N 0.206 120.630 120.400 0.041 0.000 2.002 345 K HA -0.108 4.205 4.320 -0.011 0.000 0.209 345 K C 2.088 178.758 176.600 0.117 0.000 1.048 345 K CA 1.379 57.708 56.287 0.071 0.000 0.930 345 K CB -0.435 32.115 32.500 0.084 0.000 0.714 345 K HN 0.322 nan 8.250 nan 0.000 0.438 346 F N 1.896 121.854 119.950 0.012 0.000 2.063 346 F HA -0.287 4.235 4.527 -0.008 0.000 0.298 346 F C 1.765 177.576 175.800 0.018 0.000 1.105 346 F CA 1.737 59.776 58.000 0.064 0.000 1.215 346 F CB -0.178 38.910 39.000 0.147 0.000 0.972 346 F HN 0.031 nan 8.300 nan 0.000 0.483 347 L N -0.013 121.399 121.223 0.316 0.000 2.275 347 L HA -0.202 4.131 4.340 -0.011 0.000 0.215 347 L C 1.696 178.599 176.870 0.055 0.000 1.119 347 L CA 0.810 55.760 54.840 0.183 0.000 0.790 347 L CB -0.691 41.428 42.059 0.100 0.000 0.919 347 L HN 0.273 nan 8.230 nan 0.000 0.443 348 N N -0.940 117.778 118.700 0.030 0.000 2.405 348 N HA -0.040 4.693 4.740 -0.011 0.000 0.175 348 N C 1.687 177.183 175.510 -0.023 0.000 1.051 348 N CA 1.510 54.562 53.050 0.004 0.000 0.899 348 N CB 0.400 38.892 38.487 0.008 0.000 1.000 348 N HN 0.373 nan 8.380 nan 0.000 0.451 349 T N -3.287 111.237 114.554 -0.050 0.000 3.004 349 T HA 0.264 4.607 4.350 -0.011 0.000 0.266 349 T C 0.400 175.014 174.700 -0.144 0.000 0.986 349 T CA -0.175 61.880 62.100 -0.075 0.000 0.902 349 T CB 0.103 68.940 68.868 -0.051 0.000 1.118 349 T HN -0.282 nan 8.240 nan 0.000 0.522 350 V N 2.688 122.448 119.914 -0.257 0.000 2.383 350 V HA 0.726 4.840 4.120 -0.011 0.000 0.275 350 V C 0.569 176.527 176.094 -0.226 0.000 1.036 350 V CA -1.159 60.909 62.300 -0.386 0.000 0.889 350 V CB 0.604 31.812 31.823 -1.026 0.000 0.985 350 V HN 0.624 nan 8.190 nan 0.000 0.459 351 A N 7.397 130.130 122.820 -0.144 0.000 2.347 351 A HA 0.608 4.921 4.320 -0.011 0.000 0.287 351 A C -0.254 177.302 177.584 -0.046 0.000 1.199 351 A CA -0.228 51.765 52.037 -0.073 0.000 0.851 351 A CB -0.204 nan 19.000 nan 0.000 1.118 351 A HN 0.623 nan 8.150 nan 0.000 0.525 352 I N 5.015 125.577 120.570 -0.013 0.000 2.354 352 I HA 0.306 4.469 4.170 -0.011 0.000 0.292 352 I C -1.870 174.257 176.117 0.017 0.000 0.989 352 I CA -2.221 59.092 61.300 0.021 0.000 1.188 352 I CB 1.181 39.217 38.000 0.060 0.000 1.342 352 I HN 0.512 nan 8.210 nan 0.000 0.457 353 P HA 0.082 nan 4.420 nan 0.000 0.266 353 P C 0.061 177.370 177.300 0.014 0.000 1.195 353 P CA -0.104 63.004 63.100 0.012 0.000 0.768 353 P CB 1.245 32.952 31.700 0.012 0.000 0.838 354 D N 0.782 121.188 120.400 0.010 0.000 2.309 354 D HA -0.121 4.513 4.640 -0.011 0.000 0.212 354 D C 1.811 178.116 176.300 0.009 0.000 0.968 354 D CA 1.393 55.400 54.000 0.010 0.000 0.882 354 D CB -0.192 40.612 40.800 0.007 0.000 0.918 354 D HN 0.468 nan 8.370 nan 0.000 0.503 355 S N -0.720 114.984 115.700 0.006 0.000 2.453 355 S HA -0.021 4.443 4.470 -0.011 0.000 0.231 355 S C 1.038 175.640 174.600 0.003 0.000 1.005 355 S CA -0.061 58.141 58.200 0.003 0.000 0.949 355 S CB 0.072 63.272 63.200 -0.000 0.000 0.774 355 S HN -0.059 nan 8.310 nan 0.000 0.510 356 V N 2.392 122.312 119.914 0.010 0.000 2.481 356 V HA 0.374 4.487 4.120 -0.011 0.000 0.286 356 V C -0.033 176.074 176.094 0.021 0.000 1.042 356 V CA -0.735 61.573 62.300 0.013 0.000 0.928 356 V CB 1.506 33.343 31.823 0.023 0.000 0.986 356 V HN 0.516 nan 8.190 nan 0.000 0.462 357 Q N 4.185 123.997 119.800 0.019 0.000 2.241 357 Q HA 0.581 4.914 4.340 -0.011 0.000 0.254 357 Q C -1.181 174.846 176.000 0.046 0.000 0.917 357 Q CA -0.527 55.293 55.803 0.028 0.000 0.919 357 Q CB 1.343 30.094 28.738 0.022 0.000 1.237 357 Q HN 0.702 nan 8.270 nan 0.000 0.434 358 I N 5.042 125.644 120.570 0.053 0.000 2.354 358 I HA 0.330 4.494 4.170 -0.011 0.000 0.292 358 I C -0.766 175.387 176.117 0.060 0.000 0.989 358 I CA -0.720 60.620 61.300 0.065 0.000 1.188 358 I CB 1.238 39.280 38.000 0.070 0.000 1.342 358 I HN 0.498 nan 8.210 nan 0.000 0.457 359 L N 6.992 128.257 121.223 0.070 0.000 2.404 359 L HA 0.515 4.849 4.340 -0.011 0.000 0.272 359 L C -0.609 176.262 176.870 0.002 0.000 0.980 359 L CA -0.832 54.045 54.840 0.063 0.000 0.836 359 L CB 1.946 44.080 42.059 0.126 0.000 1.238 359 L HN 0.260 nan 8.230 nan 0.000 0.408 360 V N 2.367 122.267 119.914 -0.023 0.000 2.509 360 V HA 0.885 4.999 4.120 -0.011 0.000 0.284 360 V C 0.649 176.685 176.094 -0.096 0.000 1.047 360 V CA 0.102 62.346 62.300 -0.093 0.000 0.952 360 V CB 1.285 33.057 31.823 -0.085 0.000 0.988 360 V HN 0.993 nan 8.190 nan 0.000 0.469 361 G N 3.190 111.862 108.800 -0.213 0.000 2.494 361 G HA2 0.576 4.529 3.960 -0.011 0.000 0.308 361 G HA3 0.576 4.529 3.960 -0.011 0.000 0.308 361 G C -2.219 172.478 174.900 -0.339 0.000 1.263 361 G CA -0.439 44.589 45.100 -0.120 0.000 0.840 361 G HN 0.376 nan 8.290 nan 0.000 0.479 362 Y N -0.637 119.651 120.300 -0.022 0.000 2.638 362 Y HA 0.805 5.348 4.550 -0.013 0.000 0.339 362 Y C 0.519 176.428 175.900 0.016 0.000 1.084 362 Y CA -0.878 57.220 58.100 -0.003 0.000 1.068 362 Y CB 2.378 40.845 38.460 0.012 0.000 1.294 362 Y HN 0.882 nan 8.280 nan 0.000 0.480 363 M N 0.089 119.806 119.600 0.195 0.000 2.843 363 M HA 0.917 5.390 4.480 -0.011 0.000 0.273 363 M C -1.379 174.995 176.300 0.124 0.000 1.286 363 M CA -0.562 54.820 55.300 0.136 0.000 0.807 363 M CB 2.767 35.427 32.600 0.100 0.000 1.684 363 M HN 0.723 nan 8.290 nan 0.000 0.458 364 T N 0.000 114.613 114.554 0.098 0.000 3.816 364 T HA 0.000 4.343 4.350 -0.011 0.000 0.228 364 T CA 0.000 62.160 62.100 0.099 0.000 1.349 364 T CB 0.000 68.921 68.868 0.088 0.000 0.612 364 T HN 0.000 nan 8.240 nan 0.000 0.658