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 2aww_1_B DATA FIRST_RESID 315 DATA SEQUENCE EKIMEIKLIK GPKGLGFSIA GGVGNQHIPG DNSIYVTSIV EGGAAHKDGK DATA SEQUENCE LQIGDKLLAV NSVGLEEVTH EEAVTALKNT SDFVYLKVAK P 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 315 E HA 0.000 nan 4.350 nan 0.000 0.291 315 E C 0.000 176.604 176.600 0.006 0.000 1.382 315 E CA 0.000 56.407 56.400 0.012 0.000 0.976 315 E CB 0.000 29.708 29.700 0.014 0.000 0.812 316 K N 1.077 121.480 120.400 0.004 0.000 2.507 316 K HA 0.763 5.083 4.320 0.000 0.000 0.253 316 K C -0.161 176.434 176.600 -0.007 0.000 0.969 316 K CA -0.327 55.960 56.287 -0.001 0.000 0.908 316 K CB -0.201 32.299 32.500 0.000 0.000 1.127 316 K HN 0.557 nan 8.250 nan 0.000 0.437 317 I N 2.386 122.951 120.570 -0.009 0.000 2.496 317 I HA 0.498 4.668 4.170 0.000 0.000 0.285 317 I C 0.463 176.572 176.117 -0.014 0.000 1.080 317 I CA -0.339 60.953 61.300 -0.014 0.000 1.404 317 I CB 0.777 38.770 38.000 -0.013 0.000 1.403 317 I HN 0.854 nan 8.210 nan 0.000 0.539 318 M N 2.812 122.400 119.600 -0.019 0.000 2.569 318 M HA 0.608 5.088 4.480 0.000 0.000 0.279 318 M C -1.297 174.992 176.300 -0.018 0.000 1.253 318 M CA -0.847 54.443 55.300 -0.017 0.000 0.867 318 M CB 2.017 34.608 32.600 -0.015 0.000 1.727 318 M HN 0.301 nan 8.290 nan 0.000 0.467 319 E N 1.814 122.007 120.200 -0.012 0.000 2.227 319 E HA 0.634 4.984 4.350 0.000 0.000 0.282 319 E C -1.354 175.244 176.600 -0.005 0.000 1.015 319 E CA -0.416 55.980 56.400 -0.007 0.000 0.823 319 E CB 1.804 31.503 29.700 -0.002 0.000 1.081 319 E HN 0.522 nan 8.360 nan 0.000 0.396 320 I N 3.345 123.913 120.570 -0.003 0.000 2.436 320 I HA 0.284 4.454 4.170 0.000 0.000 0.289 320 I C -0.590 175.543 176.117 0.027 0.000 1.010 320 I CA -0.830 60.473 61.300 0.005 0.000 1.098 320 I CB 1.571 39.563 38.000 -0.014 0.000 1.266 320 I HN 0.220 nan 8.210 nan 0.000 0.434 321 K N 7.074 127.497 120.400 0.038 0.000 2.274 321 K HA 0.761 5.081 4.320 0.000 0.000 0.262 321 K C -1.242 175.404 176.600 0.077 0.000 0.961 321 K CA -0.328 55.997 56.287 0.062 0.000 0.833 321 K CB 1.876 34.410 32.500 0.058 0.000 1.102 321 K HN 0.433 nan 8.250 nan 0.000 0.436 322 L N 3.628 124.909 121.223 0.097 0.000 2.388 322 L HA 0.552 4.892 4.340 0.000 0.000 0.264 322 L C -0.717 176.199 176.870 0.076 0.000 0.998 322 L CA -1.191 53.702 54.840 0.088 0.000 0.817 322 L CB 1.691 43.811 42.059 0.101 0.000 1.338 322 L HN 0.443 nan 8.230 nan 0.000 0.414 323 I N 1.917 122.507 120.570 0.033 0.000 2.331 323 I HA 0.274 4.444 4.170 0.000 0.000 0.292 323 I C 0.387 176.468 176.117 -0.061 0.000 0.998 323 I CA -0.671 60.594 61.300 -0.058 0.000 1.267 323 I CB 1.236 39.180 38.000 -0.093 0.000 1.386 323 I HN 0.567 nan 8.210 nan 0.000 0.476 324 K N 3.666 124.007 120.400 -0.099 0.000 2.485 324 K HA 0.178 4.498 4.320 0.000 0.000 0.277 324 K C 0.598 177.149 176.600 -0.082 0.000 0.990 324 K CA 0.086 56.323 56.287 -0.083 0.000 0.994 324 K CB 0.781 33.220 32.500 -0.101 0.000 0.906 324 K HN 0.887 nan 8.250 nan 0.000 0.488 325 G N 2.170 110.936 108.800 -0.057 0.000 2.568 325 G HA2 0.234 4.194 3.960 0.000 0.000 0.293 325 G HA3 0.234 4.194 3.960 0.000 0.000 0.293 325 G C -1.746 173.122 174.900 -0.053 0.000 1.347 325 G CA -0.994 44.077 45.100 -0.049 0.000 1.039 325 G HN 0.354 nan 8.290 nan 0.000 0.523 326 P HA 0.102 nan 4.420 nan 0.000 0.221 326 P C 1.647 178.924 177.300 -0.038 0.000 1.150 326 P CA 1.797 64.873 63.100 -0.040 0.000 0.800 326 P CB 0.145 31.827 31.700 -0.031 0.000 0.787 327 K N 0.009 120.389 120.400 -0.034 0.000 2.525 327 K HA 0.413 4.733 4.320 0.000 0.000 0.192 327 K C 1.237 177.804 176.600 -0.055 0.000 1.029 327 K CA 0.967 57.233 56.287 -0.035 0.000 1.029 327 K CB -1.126 31.362 32.500 -0.019 0.000 0.814 327 K HN 0.386 nan 8.250 nan 0.000 0.503 328 G N -0.659 108.103 108.800 -0.064 0.000 2.475 328 G HA2 -0.221 3.739 3.960 0.000 0.000 0.223 328 G HA3 -0.221 3.739 3.960 0.000 0.000 0.223 328 G C 0.771 175.618 174.900 -0.089 0.000 1.201 328 G CA 0.055 45.100 45.100 -0.092 0.000 0.962 328 G HN 0.480 nan 8.290 nan 0.000 0.586 329 L N 1.968 123.100 121.223 -0.151 0.000 2.341 329 L HA 0.420 4.760 4.340 0.000 0.000 0.214 329 L C 2.192 179.056 176.870 -0.011 0.000 1.115 329 L CA 1.358 56.135 54.840 -0.107 0.000 0.820 329 L CB -0.334 41.579 42.059 -0.243 0.000 0.944 329 L HN 2.281 nan 8.230 nan 0.000 0.452 330 G N 0.587 109.339 108.800 -0.080 0.000 2.291 330 G HA2 -0.276 3.684 3.960 0.000 0.000 0.271 330 G HA3 -0.276 3.684 3.960 0.000 0.000 0.271 330 G C -0.172 174.827 174.900 0.164 0.000 1.099 330 G CA 0.190 45.314 45.100 0.040 0.000 0.919 330 G HN 0.337 nan 8.290 nan 0.000 0.496 331 F N -1.962 117.994 119.950 0.010 0.000 2.693 331 F HA 0.854 5.381 4.527 -0.000 0.000 0.309 331 F C -0.398 175.404 175.800 0.004 0.000 1.129 331 F CA -1.145 56.858 58.000 0.006 0.000 0.948 331 F CB 0.780 39.783 39.000 0.006 0.000 1.315 331 F HN 0.176 nan 8.300 nan 0.000 0.447 332 S N 1.320 117.165 115.700 0.240 0.000 2.600 332 S HA 0.881 5.351 4.470 0.000 0.000 0.300 332 S C -0.752 173.993 174.600 0.242 0.000 1.087 332 S CA -0.693 57.596 58.200 0.149 0.000 0.965 332 S CB 1.905 65.156 63.200 0.084 0.000 1.089 332 S HN 0.809 nan 8.310 nan 0.000 0.496 333 I N -0.982 119.701 120.570 0.187 0.000 2.892 333 I HA 1.030 5.200 4.170 0.000 0.000 0.306 333 I C -0.372 175.880 176.117 0.224 0.000 1.078 333 I CA -1.078 60.331 61.300 0.182 0.000 1.032 333 I CB 1.839 39.934 38.000 0.158 0.000 1.229 333 I HN 0.686 nan 8.210 nan 0.000 0.435 334 A N 2.280 125.183 122.820 0.138 0.000 2.504 334 A HA 1.058 5.378 4.320 0.000 0.000 0.285 334 A C 0.000 177.717 177.584 0.220 0.000 1.261 334 A CA -0.487 51.651 52.037 0.170 0.000 0.741 334 A CB 0.828 19.837 19.000 0.013 0.000 1.327 334 A HN 2.168 nan 8.150 nan 0.000 0.441 335 G N -2.116 106.857 108.800 0.288 0.000 2.498 335 G HA2 0.628 4.588 3.960 0.000 0.000 0.651 335 G HA3 0.628 4.588 3.960 0.000 0.000 0.651 335 G C 0.702 175.761 174.900 0.264 0.000 1.284 335 G CA 0.509 45.797 45.100 0.314 0.000 0.950 335 G HN 3.078 nan 8.290 nan 0.000 0.511 336 G N -2.542 106.371 108.800 0.187 0.000 2.592 336 G HA2 0.395 4.355 3.960 0.000 0.000 0.685 336 G HA3 0.395 4.355 3.960 0.000 0.000 0.685 336 G C -0.293 174.673 174.900 0.109 0.000 1.278 336 G CA 0.270 45.458 45.100 0.146 0.000 0.822 336 G HN 1.922 nan 8.290 nan 0.000 0.652 337 V N 2.174 122.136 119.914 0.079 0.000 2.475 337 V HA 0.387 4.507 4.120 0.000 0.000 0.292 337 V C 1.853 177.984 176.094 0.061 0.000 1.003 337 V CA 2.471 64.808 62.300 0.061 0.000 1.120 337 V CB 0.553 32.402 31.823 0.044 0.000 0.937 337 V HN 2.758 nan 8.190 nan 0.000 0.476 338 G N 4.741 113.572 108.800 0.053 0.000 2.157 338 G HA2 -0.241 3.719 3.960 0.000 0.000 0.239 338 G HA3 -0.241 3.719 3.960 0.000 0.000 0.239 338 G C 0.210 175.133 174.900 0.038 0.000 0.982 338 G CA 0.248 45.373 45.100 0.041 0.000 0.650 338 G HN 0.879 nan 8.290 nan 0.000 0.527 339 N N 0.109 118.841 118.700 0.053 0.000 2.550 339 N HA 0.139 4.879 4.740 0.000 0.000 0.277 339 N C 0.218 175.776 175.510 0.081 0.000 1.595 339 N CA -0.144 52.932 53.050 0.043 0.000 0.888 339 N CB 0.251 38.753 38.487 0.025 0.000 1.424 339 N HN 0.525 nan 8.380 nan 0.000 0.501 340 Q N 0.025 119.873 119.800 0.080 0.000 2.286 340 Q HA -0.054 4.286 4.340 0.000 0.000 0.290 340 Q C 0.400 176.471 176.000 0.117 0.000 1.049 340 Q CA 0.517 56.386 55.803 0.110 0.000 0.923 340 Q CB 0.831 29.611 28.738 0.070 0.000 1.183 340 Q HN 0.486 nan 8.270 nan 0.000 0.383 341 H N 2.438 121.553 119.070 0.077 0.000 2.520 341 H HA 0.251 4.807 4.556 0.000 0.000 0.279 341 H C -0.250 175.040 175.328 -0.064 0.000 0.990 341 H CA 0.569 56.628 56.048 0.019 0.000 1.288 341 H CB 0.587 30.397 29.762 0.079 0.000 1.446 341 H HN 0.486 nan 8.280 nan 0.000 0.538 342 I N 1.994 122.525 120.570 -0.066 0.000 2.447 342 I HA 0.290 4.460 4.170 0.000 0.000 0.287 342 I C -2.417 173.680 176.117 -0.034 0.000 1.023 342 I CA -2.655 58.568 61.300 -0.128 0.000 1.083 342 I CB 2.282 40.199 38.000 -0.138 0.000 1.245 342 I HN 0.002 nan 8.210 nan 0.000 0.434 343 P HA -0.007 nan 4.420 nan 0.000 0.259 343 P C 0.845 178.148 177.300 0.005 0.000 1.163 343 P CA 1.049 64.138 63.100 -0.018 0.000 0.760 343 P CB 0.377 32.060 31.700 -0.030 0.000 0.762 344 G N 1.980 110.793 108.800 0.020 0.000 2.195 344 G HA2 -0.195 3.765 3.960 0.000 0.000 0.246 344 G HA3 -0.195 3.765 3.960 0.000 0.000 0.246 344 G C -0.077 174.854 174.900 0.051 0.000 0.984 344 G CA -0.031 45.087 45.100 0.030 0.000 0.633 344 G HN 0.616 nan 8.290 nan 0.000 0.525 345 D N 0.230 120.676 120.400 0.076 0.000 2.481 345 D HA 0.472 5.112 4.640 0.000 0.000 0.246 345 D C 0.653 177.044 176.300 0.151 0.000 1.109 345 D CA -0.705 53.370 54.000 0.126 0.000 0.845 345 D CB 0.554 41.463 40.800 0.181 0.000 1.160 345 D HN -0.028 nan 8.370 nan 0.000 0.534 346 N N 1.217 119.987 118.700 0.117 0.000 2.336 346 N HA 0.023 4.763 4.740 0.000 0.000 0.189 346 N C 0.093 175.663 175.510 0.100 0.000 1.113 346 N CA 0.022 53.133 53.050 0.103 0.000 0.858 346 N CB 0.426 38.951 38.487 0.065 0.000 0.970 346 N HN 0.237 nan 8.380 nan 0.000 0.471 347 S N 0.660 116.424 115.700 0.107 0.000 2.608 347 S HA 0.277 4.747 4.470 0.000 0.000 0.261 347 S C 0.496 175.039 174.600 -0.095 0.000 1.314 347 S CA -0.238 57.933 58.200 -0.049 0.000 0.992 347 S CB 1.073 64.151 63.200 -0.204 0.000 0.935 347 S HN 0.026 nan 8.310 nan 0.000 0.564 348 I N 1.602 122.001 120.570 -0.285 0.000 2.392 348 I HA 0.421 4.591 4.170 0.000 0.000 0.295 348 I C -0.865 174.990 176.117 -0.437 0.000 0.985 348 I CA -0.278 60.911 61.300 -0.185 0.000 1.221 348 I CB 0.651 38.591 38.000 -0.100 0.000 1.366 348 I HN 0.593 nan 8.210 nan 0.000 0.467 349 Y N 3.359 123.620 120.300 -0.064 0.000 2.553 349 Y HA 0.436 4.986 4.550 -0.000 0.000 0.347 349 Y C -0.049 175.770 175.900 -0.135 0.000 1.019 349 Y CA -0.982 57.041 58.100 -0.128 0.000 1.032 349 Y CB 2.100 40.422 38.460 -0.231 0.000 1.284 349 Y HN 0.141 nan 8.280 nan 0.000 0.466 350 V N 1.886 121.831 119.914 0.051 0.000 2.368 350 V HA 0.104 4.224 4.120 0.000 0.000 0.266 350 V C 0.722 176.826 176.094 0.017 0.000 1.045 350 V CA 0.248 62.553 62.300 0.008 0.000 0.899 350 V CB 0.654 32.403 31.823 -0.125 0.000 1.006 350 V HN 1.075 nan 8.190 nan 0.000 0.470 351 T N 0.463 115.036 114.554 0.031 0.000 3.044 351 T HA 0.316 4.666 4.350 0.000 0.000 0.255 351 T C 0.768 175.497 174.700 0.049 0.000 1.073 351 T CA 0.732 62.846 62.100 0.023 0.000 1.125 351 T CB 0.140 69.025 68.868 0.028 0.000 0.908 351 T HN 0.915 nan 8.240 nan 0.000 0.480 352 S N 0.854 116.600 115.700 0.076 0.000 2.535 352 S HA 0.654 5.124 4.470 0.000 0.000 0.272 352 S C -0.897 173.768 174.600 0.108 0.000 1.149 352 S CA -1.036 57.204 58.200 0.067 0.000 0.888 352 S CB 1.044 64.278 63.200 0.057 0.000 1.110 352 S HN 0.292 nan 8.310 nan 0.000 0.463 353 I N 3.859 124.463 120.570 0.057 0.000 2.428 353 I HA 0.267 4.437 4.170 0.000 0.000 0.279 353 I C -0.037 176.090 176.117 0.016 0.000 1.040 353 I CA -0.883 60.459 61.300 0.070 0.000 1.171 353 I CB 0.566 38.568 38.000 0.004 0.000 1.312 353 I HN 0.367 nan 8.210 nan 0.000 0.470 354 V N 5.330 125.280 119.914 0.060 0.000 2.539 354 V HA -0.085 4.035 4.120 0.000 0.000 0.300 354 V C 1.277 177.415 176.094 0.072 0.000 1.019 354 V CA 0.108 62.433 62.300 0.042 0.000 1.160 354 V CB -0.340 31.509 31.823 0.042 0.000 0.901 354 V HN 0.688 nan 8.190 nan 0.000 0.481 355 E N 3.658 123.887 120.200 0.048 0.000 2.608 355 E HA 0.073 4.423 4.350 0.000 0.000 0.259 355 E C 1.364 178.137 176.600 0.288 0.000 0.951 355 E CA 0.976 57.482 56.400 0.176 0.000 0.945 355 E CB 0.340 30.099 29.700 0.098 0.000 0.916 355 E HN 1.117 nan 8.360 nan 0.000 0.477 356 G N 3.054 112.162 108.800 0.515 0.000 2.187 356 G HA2 -0.284 3.676 3.960 0.000 0.000 0.261 356 G HA3 -0.284 3.676 3.960 0.000 0.000 0.261 356 G C 0.548 175.496 174.900 0.080 0.000 1.000 356 G CA 0.224 45.390 45.100 0.111 0.000 0.718 356 G HN 0.760 nan 8.290 nan 0.000 0.519 357 G N -1.559 107.332 108.800 0.152 0.000 2.562 357 G HA2 0.682 4.642 3.960 0.000 0.000 0.275 357 G HA3 0.682 4.642 3.960 0.000 0.000 0.275 357 G C 1.356 176.311 174.900 0.092 0.000 1.196 357 G CA 0.758 45.919 45.100 0.102 0.000 0.908 357 G HN 1.243 nan 8.290 nan 0.000 0.524 358 A N 0.600 123.462 122.820 0.071 0.000 1.881 358 A HA -0.071 4.249 4.320 0.000 0.000 0.219 358 A C 2.816 180.461 177.584 0.101 0.000 1.215 358 A CA 3.359 55.436 52.037 0.067 0.000 0.648 358 A CB -1.173 17.863 19.000 0.060 0.000 0.832 358 A HN 1.516 nan 8.150 nan 0.000 0.455 359 A N -1.650 121.271 122.820 0.169 0.000 1.883 359 A HA -0.251 4.069 4.320 0.000 0.000 0.217 359 A C 2.151 179.832 177.584 0.162 0.000 1.186 359 A CA 2.006 54.150 52.037 0.179 0.000 0.624 359 A CB -1.049 18.123 19.000 0.287 0.000 0.822 359 A HN 0.855 nan 8.150 nan 0.000 0.444 360 H N -0.679 118.430 119.070 0.065 0.000 2.326 360 H HA -0.041 4.515 4.556 0.001 0.000 0.301 360 H C 2.100 177.445 175.328 0.029 0.000 1.081 360 H CA 1.503 57.576 56.048 0.041 0.000 1.334 360 H CB -0.028 29.760 29.762 0.043 0.000 1.385 360 H HN 0.423 nan 8.280 nan 0.000 0.504 361 K N 0.126 120.474 120.400 -0.086 0.000 2.057 361 K HA -0.152 4.168 4.320 0.000 0.000 0.207 361 K C 2.042 178.609 176.600 -0.054 0.000 1.049 361 K CA 1.460 57.663 56.287 -0.140 0.000 0.931 361 K CB -0.108 32.343 32.500 -0.082 0.000 0.714 361 K HN 0.455 nan 8.250 nan 0.000 0.440 362 D N -0.748 119.654 120.400 0.003 0.000 2.269 362 D HA -0.116 4.524 4.640 0.000 0.000 0.208 362 D C 1.326 177.637 176.300 0.019 0.000 0.963 362 D CA 1.433 55.442 54.000 0.015 0.000 0.864 362 D CB 0.365 41.184 40.800 0.032 0.000 0.936 362 D HN 0.355 nan 8.370 nan 0.000 0.505 363 G N 1.718 110.541 108.800 0.038 0.000 3.444 363 G HA2 -0.431 3.529 3.960 0.000 0.000 0.222 363 G HA3 -0.431 3.529 3.960 0.000 0.000 0.222 363 G C 1.400 176.323 174.900 0.039 0.000 1.358 363 G CA 0.619 45.750 45.100 0.052 0.000 0.880 363 G HN 0.414 nan 8.290 nan 0.000 0.555 364 K N 0.230 120.640 120.400 0.018 0.000 2.097 364 K HA -0.119 4.201 4.320 0.000 0.000 0.214 364 K C 1.448 178.040 176.600 -0.015 0.000 1.052 364 K CA 1.356 57.644 56.287 0.002 0.000 0.932 364 K CB -0.257 32.240 32.500 -0.004 0.000 0.716 364 K HN 0.472 nan 8.250 nan 0.000 0.455 365 L N 2.242 123.448 121.223 -0.029 0.000 2.462 365 L HA -0.032 4.308 4.340 0.000 0.000 0.272 365 L C -0.449 176.386 176.870 -0.058 0.000 1.166 365 L CA 0.673 55.463 54.840 -0.083 0.000 0.880 365 L CB 0.493 42.453 42.059 -0.166 0.000 1.142 365 L HN 0.076 nan 8.230 nan 0.000 0.473 366 Q N 4.365 124.127 119.800 -0.063 0.000 2.337 366 Q HA 0.401 4.741 4.340 0.000 0.000 0.266 366 Q C -0.430 175.545 176.000 -0.042 0.000 1.023 366 Q CA -0.927 54.855 55.803 -0.035 0.000 0.829 366 Q CB 2.382 31.111 28.738 -0.015 0.000 1.306 366 Q HN 0.655 nan 8.270 nan 0.000 0.449 367 I N 1.956 122.511 120.570 -0.025 0.000 2.996 367 I HA -0.198 3.972 4.170 0.000 0.000 0.310 367 I C 1.066 177.193 176.117 0.016 0.000 1.225 367 I CA 2.015 63.311 61.300 -0.007 0.000 1.442 367 I CB 0.122 38.122 38.000 -0.001 0.000 1.334 367 I HN 1.030 nan 8.210 nan 0.000 0.550 368 G N 4.035 112.860 108.800 0.042 0.000 2.176 368 G HA2 -0.245 3.715 3.960 0.000 0.000 0.253 368 G HA3 -0.245 3.715 3.960 0.000 0.000 0.253 368 G C 0.044 175.038 174.900 0.156 0.000 0.979 368 G CA 0.087 45.243 45.100 0.094 0.000 0.641 368 G HN 0.647 nan 8.290 nan 0.000 0.530 369 D N 0.323 120.766 120.400 0.072 0.000 2.357 369 D HA 0.470 5.110 4.640 0.000 0.000 0.242 369 D C 0.529 176.836 176.300 0.012 0.000 1.153 369 D CA 0.211 54.227 54.000 0.027 0.000 0.918 369 D CB 0.794 41.553 40.800 -0.067 0.000 1.181 369 D HN 0.357 nan 8.370 nan 0.000 0.435 370 K N 2.232 122.578 120.400 -0.091 0.000 2.274 370 K HA 0.292 4.612 4.320 0.000 0.000 0.262 370 K C -0.947 175.506 176.600 -0.244 0.000 0.961 370 K CA -0.578 55.514 56.287 -0.326 0.000 0.833 370 K CB 0.656 32.909 32.500 -0.412 0.000 1.102 370 K HN 0.390 nan 8.250 nan 0.000 0.436 371 L N 7.322 128.395 121.223 -0.250 0.000 2.342 371 L HA 0.132 4.472 4.340 0.000 0.000 0.285 371 L C 1.314 178.107 176.870 -0.129 0.000 1.095 371 L CA -0.289 54.459 54.840 -0.152 0.000 0.843 371 L CB 0.498 42.498 42.059 -0.098 0.000 1.201 371 L HN 0.728 nan 8.230 nan 0.000 0.445 372 L N 3.241 124.405 121.223 -0.098 0.000 2.095 372 L HA 0.142 4.482 4.340 0.000 0.000 0.204 372 L C 0.949 177.792 176.870 -0.045 0.000 1.080 372 L CA 0.665 55.464 54.840 -0.069 0.000 0.759 372 L CB -0.191 41.835 42.059 -0.055 0.000 0.914 372 L HN 0.707 nan 8.230 nan 0.000 0.439 373 A N -0.779 122.020 122.820 -0.035 0.000 2.574 373 A HA 0.574 4.894 4.320 0.000 0.000 0.297 373 A C -1.515 176.066 177.584 -0.004 0.000 1.062 373 A CA -0.329 51.698 52.037 -0.018 0.000 0.686 373 A CB 2.031 21.023 19.000 -0.013 0.000 1.285 373 A HN -0.206 nan 8.150 nan 0.000 0.403 374 V N 3.702 123.620 119.914 0.007 0.000 2.326 374 V HA 0.542 4.662 4.120 0.000 0.000 0.281 374 V C 0.327 176.434 176.094 0.022 0.000 1.015 374 V CA 0.176 62.491 62.300 0.026 0.000 0.823 374 V CB 0.075 31.921 31.823 0.038 0.000 1.009 374 V HN 1.165 nan 8.190 nan 0.000 0.436 375 N N 4.328 123.043 118.700 0.026 0.000 1.504 375 N HA -0.239 4.501 4.740 0.000 0.000 0.155 375 N C 1.078 176.595 175.510 0.012 0.000 0.736 375 N CA 2.237 55.301 53.050 0.023 0.000 1.095 375 N CB -1.277 37.228 38.487 0.030 0.000 1.315 375 N HN 1.105 nan 8.380 nan 0.000 0.467 376 S N -0.050 115.656 115.700 0.009 0.000 2.574 376 S HA 0.537 5.007 4.470 0.000 0.000 0.242 376 S C -0.107 174.494 174.600 0.001 0.000 0.982 376 S CA -0.399 57.803 58.200 0.004 0.000 0.977 376 S CB 0.195 63.397 63.200 0.003 0.000 0.814 376 S HN 0.340 nan 8.310 nan 0.000 0.464 377 V N 2.155 122.070 119.914 0.001 0.000 2.350 377 V HA 0.658 4.778 4.120 0.000 0.000 0.285 377 V C 0.929 177.019 176.094 -0.006 0.000 1.014 377 V CA -0.597 61.702 62.300 -0.002 0.000 0.831 377 V CB 0.870 32.693 31.823 -0.002 0.000 1.000 377 V HN 0.530 nan 8.190 nan 0.000 0.433 378 G N 4.000 112.794 108.800 -0.008 0.000 2.441 378 G HA2 0.407 4.367 3.960 0.000 0.000 0.243 378 G HA3 0.407 4.367 3.960 0.000 0.000 0.243 378 G C 0.199 175.089 174.900 -0.017 0.000 1.281 378 G CA -0.206 44.886 45.100 -0.013 0.000 0.854 378 G HN 0.740 nan 8.290 nan 0.000 0.560 379 L N 1.255 122.462 121.223 -0.026 0.000 3.122 379 L HA 0.271 4.611 4.340 0.000 0.000 0.274 379 L C 0.662 177.509 176.870 -0.039 0.000 1.222 379 L CA 0.001 54.821 54.840 -0.033 0.000 1.028 379 L CB 0.340 42.374 42.059 -0.041 0.000 1.386 379 L HN 0.487 nan 8.230 nan 0.000 0.578 380 E N 1.728 121.910 120.200 -0.031 0.000 2.167 380 E HA 0.159 4.509 4.350 0.000 0.000 0.284 380 E C -0.191 176.402 176.600 -0.011 0.000 1.016 380 E CA -0.249 56.134 56.400 -0.027 0.000 0.817 380 E CB 0.566 30.252 29.700 -0.024 0.000 1.080 380 E HN 0.064 nan 8.360 nan 0.000 0.397 381 E N -0.378 119.820 120.200 -0.002 0.000 2.596 381 E HA -0.150 4.201 4.350 0.000 0.000 0.272 381 E C -0.640 175.968 176.600 0.013 0.000 1.039 381 E CA 0.746 57.152 56.400 0.011 0.000 0.804 381 E CB -2.203 27.503 29.700 0.010 0.000 1.373 381 E HN 0.347 nan 8.360 nan 0.000 0.404 382 V N -2.728 117.194 119.914 0.013 0.000 2.919 382 V HA 0.808 4.928 4.120 0.000 0.000 0.316 382 V C 1.142 177.256 176.094 0.033 0.000 1.077 382 V CA -0.242 62.067 62.300 0.015 0.000 0.977 382 V CB 1.970 33.794 31.823 0.001 0.000 1.039 382 V HN 0.232 nan 8.190 nan 0.000 0.441 383 T N -0.887 113.691 114.554 0.040 0.000 2.689 383 T HA 0.169 4.519 4.350 0.000 0.000 0.308 383 T C 0.997 175.751 174.700 0.091 0.000 1.021 383 T CA 1.222 63.365 62.100 0.071 0.000 0.973 383 T CB 0.210 69.118 68.868 0.065 0.000 1.113 383 T HN 0.942 nan 8.240 nan 0.000 0.522 384 H N -0.095 118.991 119.070 0.026 0.000 2.276 384 H HA 0.020 4.576 4.556 0.000 0.000 0.301 384 H C 2.523 177.861 175.328 0.018 0.000 1.073 384 H CA 2.486 58.550 56.048 0.026 0.000 1.311 384 H CB -0.560 29.221 29.762 0.032 0.000 1.379 384 H HN 0.655 nan 8.280 nan 0.000 0.494 385 E N 0.425 120.677 120.200 0.086 0.000 2.048 385 E HA -0.269 4.081 4.350 0.000 0.000 0.202 385 E C 2.180 178.761 176.600 -0.033 0.000 1.021 385 E CA 1.570 57.984 56.400 0.023 0.000 0.825 385 E CB -0.516 29.211 29.700 0.044 0.000 0.756 385 E HN 0.686 nan 8.360 nan 0.000 0.454 386 E N -0.202 119.989 120.200 -0.015 0.000 2.086 386 E HA -0.274 4.076 4.350 0.000 0.000 0.200 386 E C 2.249 178.819 176.600 -0.050 0.000 1.012 386 E CA 1.299 57.685 56.400 -0.023 0.000 0.812 386 E CB -0.338 29.358 29.700 -0.007 0.000 0.743 386 E HN 0.425 nan 8.360 nan 0.000 0.453 387 A N 0.535 123.305 122.820 -0.084 0.000 1.969 387 A HA -0.101 4.219 4.320 0.000 0.000 0.218 387 A C 2.418 179.921 177.584 -0.136 0.000 1.169 387 A CA 0.951 52.923 52.037 -0.109 0.000 0.635 387 A CB -0.290 18.627 19.000 -0.137 0.000 0.810 387 A HN 0.122 nan 8.150 nan 0.000 0.445 388 V N -0.787 119.014 119.914 -0.188 0.000 2.379 388 V HA -0.174 3.946 4.120 0.000 0.000 0.245 388 V C 2.727 178.770 176.094 -0.085 0.000 1.044 388 V CA 2.358 64.565 62.300 -0.156 0.000 1.036 388 V CB -0.993 30.737 31.823 -0.156 0.000 0.664 388 V HN 0.568 nan 8.190 nan 0.000 0.453 389 T N 0.481 114.998 114.554 -0.062 0.000 2.684 389 T HA -0.233 4.117 4.350 0.000 0.000 0.267 389 T C 2.061 176.741 174.700 -0.034 0.000 1.036 389 T CA 1.847 63.924 62.100 -0.038 0.000 1.148 389 T CB -0.465 68.389 68.868 -0.025 0.000 0.863 389 T HN 0.569 nan 8.240 nan 0.000 0.436 390 A N 0.962 123.761 122.820 -0.035 0.000 1.892 390 A HA -0.071 4.249 4.320 0.000 0.000 0.218 390 A C 2.280 179.851 177.584 -0.022 0.000 1.188 390 A CA 1.546 53.569 52.037 -0.023 0.000 0.631 390 A CB -0.860 18.127 19.000 -0.021 0.000 0.822 390 A HN 0.504 nan 8.150 nan 0.000 0.447 391 L N -0.954 120.248 121.223 -0.035 0.000 2.179 391 L HA -0.089 4.251 4.340 0.000 0.000 0.208 391 L C 2.385 179.220 176.870 -0.058 0.000 1.096 391 L CA 0.921 55.739 54.840 -0.038 0.000 0.779 391 L CB -0.269 41.758 42.059 -0.053 0.000 0.922 391 L HN 0.206 nan 8.230 nan 0.000 0.443 392 K N 0.008 120.372 120.400 -0.061 0.000 2.148 392 K HA -0.037 4.283 4.320 0.000 0.000 0.204 392 K C 0.618 177.196 176.600 -0.038 0.000 1.050 392 K CA 0.757 57.010 56.287 -0.057 0.000 0.942 392 K CB -0.388 32.081 32.500 -0.051 0.000 0.724 392 K HN 0.250 nan 8.250 nan 0.000 0.446 393 N N 2.006 120.690 118.700 -0.027 0.000 2.843 393 N HA -0.002 4.738 4.740 0.000 0.000 0.284 393 N C -0.375 175.131 175.510 -0.006 0.000 1.274 393 N CA 0.128 53.169 53.050 -0.015 0.000 1.045 393 N CB 0.177 38.658 38.487 -0.011 0.000 1.370 393 N HN 0.223 nan 8.380 nan 0.000 0.525 394 T N -3.274 111.275 114.554 -0.008 0.000 2.942 394 T HA 0.620 4.971 4.350 0.000 0.000 0.289 394 T C 0.744 175.446 174.700 0.003 0.000 1.044 394 T CA -0.868 61.236 62.100 0.007 0.000 1.023 394 T CB 1.575 70.450 68.868 0.012 0.000 1.123 394 T HN 0.111 nan 8.240 nan 0.000 0.512 395 S N 0.342 116.057 115.700 0.026 0.000 2.632 395 S HA 0.231 4.701 4.470 0.000 0.000 0.267 395 S C 0.453 175.027 174.600 -0.044 0.000 1.193 395 S CA -0.676 57.532 58.200 0.013 0.000 1.003 395 S CB 0.018 63.271 63.200 0.088 0.000 1.073 395 S HN 0.714 nan 8.310 nan 0.000 0.553 396 D N -0.291 120.012 120.400 -0.163 0.000 2.371 396 D HA 0.104 4.744 4.640 0.000 0.000 0.221 396 D C -0.419 175.654 176.300 -0.379 0.000 0.986 396 D CA 0.718 54.533 54.000 -0.309 0.000 0.899 396 D CB -0.240 40.279 40.800 -0.468 0.000 0.902 396 D HN 0.396 nan 8.370 nan 0.000 0.530 397 F N 0.596 120.549 119.950 0.004 0.000 2.408 397 F HA 0.349 4.875 4.527 -0.000 0.000 0.344 397 F C 0.299 176.106 175.800 0.012 0.000 1.112 397 F CA -0.780 57.225 58.000 0.008 0.000 1.096 397 F CB 1.795 40.798 39.000 0.006 0.000 1.129 397 F HN -0.402 nan 8.300 nan 0.000 0.486 398 V N 3.622 123.646 119.914 0.183 0.000 2.567 398 V HA 0.399 4.519 4.120 0.000 0.000 0.298 398 V C -0.562 175.594 176.094 0.104 0.000 1.047 398 V CA -0.877 61.494 62.300 0.118 0.000 0.880 398 V CB 1.185 33.063 31.823 0.091 0.000 1.009 398 V HN 0.669 nan 8.190 nan 0.000 0.429 399 Y N 5.390 125.737 120.300 0.080 0.000 2.326 399 Y HA 0.863 5.413 4.550 0.000 0.000 0.337 399 Y C -0.574 175.353 175.900 0.045 0.000 1.023 399 Y CA -0.990 57.142 58.100 0.055 0.000 1.143 399 Y CB 1.026 39.508 38.460 0.037 0.000 1.183 399 Y HN 0.694 nan 8.280 nan 0.000 0.485 400 L N 4.298 125.542 121.223 0.034 0.000 2.356 400 L HA 0.455 4.795 4.340 0.000 0.000 0.277 400 L C -0.097 176.767 176.870 -0.009 0.000 0.996 400 L CA -0.998 53.852 54.840 0.015 0.000 0.822 400 L CB 2.262 44.326 42.059 0.008 0.000 1.256 400 L HN 0.774 nan 8.230 nan 0.000 0.413 401 K N 3.729 124.119 120.400 -0.017 0.000 2.253 401 K HA 0.548 4.868 4.320 0.000 0.000 0.277 401 K C -0.615 175.956 176.600 -0.048 0.000 1.053 401 K CA -0.533 55.738 56.287 -0.027 0.000 0.892 401 K CB 1.212 33.699 32.500 -0.022 0.000 1.102 401 K HN 0.493 nan 8.250 nan 0.000 0.469 402 V N 0.637 120.517 119.914 -0.055 0.000 2.994 402 V HA 0.889 5.009 4.120 0.000 0.000 0.318 402 V C -0.668 175.391 176.094 -0.057 0.000 1.085 402 V CA -0.950 61.305 62.300 -0.075 0.000 0.998 402 V CB 1.583 33.348 31.823 -0.097 0.000 1.063 402 V HN 0.766 nan 8.190 nan 0.000 0.447 403 A N 1.736 124.519 122.820 -0.062 0.000 2.304 403 A HA 0.877 5.197 4.320 0.000 0.000 0.314 403 A C 0.086 177.661 177.584 -0.015 0.000 1.187 403 A CA -0.214 51.803 52.037 -0.034 0.000 0.810 403 A CB 0.702 19.683 19.000 -0.031 0.000 1.183 403 A HN 1.726 nan 8.150 nan 0.000 0.487 404 K N 3.663 124.061 120.400 -0.005 0.000 2.172 404 K HA 0.769 5.089 4.320 0.000 0.000 0.276 404 K C -2.531 174.084 176.600 0.026 0.000 1.013 404 K CA -1.569 54.724 56.287 0.008 0.000 0.913 404 K CB 0.066 nan 32.500 nan 0.000 1.055 404 K HN 0.721 nan 8.250 nan 0.000 0.461 405 P HA 0.000 nan 4.420 nan 0.000 0.216 405 P CA 0.000 63.128 63.100 0.047 0.000 0.800 405 P CB 0.000 31.741 31.700 0.068 0.000 0.726