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 2awu_1_B DATA FIRST_RESID 317 DATA SEQUENCE IMEIKLIKGP KGLGFSIAGG VGNQHIPGDN SIYVTKIIEG GAAHKDGKLQ DATA SEQUENCE IGDKLLAVNS VGLEEVTHEE AVTALKNTSD FVYLKVAKPT 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 317 I HA 0.000 nan 4.170 nan 0.000 0.288 317 I C 0.000 176.106 176.117 -0.018 0.000 1.063 317 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 317 I CB 0.000 37.995 38.000 -0.007 0.000 1.214 318 M N 3.365 122.942 119.600 -0.038 0.000 2.667 318 M HA 0.833 5.311 4.480 -0.002 0.000 0.286 318 M C -1.407 174.843 176.300 -0.083 0.000 1.270 318 M CA -0.645 54.630 55.300 -0.042 0.000 0.826 318 M CB 2.213 34.788 32.600 -0.042 0.000 1.743 318 M HN 0.521 nan 8.290 nan 0.000 0.460 319 E N 0.862 121.015 120.200 -0.079 0.000 2.212 319 E HA 0.845 5.194 4.350 -0.002 0.000 0.268 319 E C -1.579 174.934 176.600 -0.144 0.000 0.902 319 E CA -0.596 55.707 56.400 -0.162 0.000 0.779 319 E CB 2.621 32.314 29.700 -0.012 0.000 1.172 319 E HN 0.664 nan 8.360 nan 0.000 0.409 320 I N 2.110 122.544 120.570 -0.227 0.000 2.582 320 I HA 0.362 4.530 4.170 -0.002 0.000 0.292 320 I C -0.641 175.419 176.117 -0.095 0.000 1.066 320 I CA -0.837 60.386 61.300 -0.127 0.000 1.053 320 I CB 1.843 39.766 38.000 -0.129 0.000 1.241 320 I HN 0.206 nan 8.210 nan 0.000 0.421 321 K N 7.309 127.713 120.400 0.007 0.000 2.463 321 K HA 0.724 5.043 4.320 -0.002 0.000 0.255 321 K C -1.443 175.223 176.600 0.111 0.000 0.942 321 K CA -0.658 55.682 56.287 0.089 0.000 0.814 321 K CB 2.702 35.273 32.500 0.119 0.000 1.122 321 K HN 0.461 nan 8.250 nan 0.000 0.425 322 L N 3.957 125.268 121.223 0.147 0.000 2.401 322 L HA 0.558 4.897 4.340 -0.002 0.000 0.266 322 L C -0.395 176.560 176.870 0.142 0.000 0.991 322 L CA -1.106 53.813 54.840 0.131 0.000 0.818 322 L CB 2.060 44.192 42.059 0.122 0.000 1.321 322 L HN 0.488 nan 8.230 nan 0.000 0.413 323 I N 2.733 123.348 120.570 0.076 0.000 2.352 323 I HA 0.157 4.326 4.170 -0.002 0.000 0.290 323 I C 0.526 176.602 176.117 -0.069 0.000 1.036 323 I CA -0.297 60.959 61.300 -0.073 0.000 1.336 323 I CB 0.982 38.913 38.000 -0.114 0.000 1.407 323 I HN 0.506 nan 8.210 nan 0.000 0.497 324 K N 5.252 125.589 120.400 -0.104 0.000 2.447 324 K HA 0.160 4.479 4.320 -0.002 0.000 0.281 324 K C 0.413 176.965 176.600 -0.080 0.000 1.031 324 K CA -0.043 56.200 56.287 -0.074 0.000 1.019 324 K CB 0.566 33.021 32.500 -0.076 0.000 0.918 324 K HN 0.834 nan 8.250 nan 0.000 0.476 325 G N 4.108 112.878 108.800 -0.050 0.000 2.535 325 G HA2 0.185 4.143 3.960 -0.002 0.000 0.282 325 G HA3 0.185 4.143 3.960 -0.002 0.000 0.282 325 G C -1.748 173.124 174.900 -0.045 0.000 1.350 325 G CA -1.037 44.037 45.100 -0.043 0.000 1.039 325 G HN 0.486 nan 8.290 nan 0.000 0.509 326 P HA 0.070 nan 4.420 nan 0.000 0.219 326 P C 1.336 178.617 177.300 -0.033 0.000 1.150 326 P CA 0.674 63.754 63.100 -0.033 0.000 0.814 326 P CB 0.297 31.983 31.700 -0.024 0.000 0.787 327 K N -0.316 120.066 120.400 -0.030 0.000 2.520 327 K HA 0.507 4.825 4.320 -0.002 0.000 0.205 327 K C 1.078 177.646 176.600 -0.053 0.000 1.035 327 K CA 0.386 56.652 56.287 -0.035 0.000 1.188 327 K CB -0.460 32.026 32.500 -0.023 0.000 0.894 327 K HN 0.491 nan 8.250 nan 0.000 0.497 328 G N 0.598 109.363 108.800 -0.059 0.000 2.527 328 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.227 328 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.227 328 G C 0.547 175.401 174.900 -0.077 0.000 1.291 328 G CA -0.095 44.955 45.100 -0.083 0.000 0.904 328 G HN 0.301 nan 8.290 nan 0.000 0.577 329 L N 1.588 122.734 121.223 -0.129 0.000 2.341 329 L HA 0.381 4.720 4.340 -0.002 0.000 0.214 329 L C 2.184 179.053 176.870 -0.001 0.000 1.115 329 L CA 1.147 55.944 54.840 -0.073 0.000 0.820 329 L CB -0.479 41.501 42.059 -0.131 0.000 0.944 329 L HN 2.270 nan 8.230 nan 0.000 0.452 330 G N 0.895 109.635 108.800 -0.100 0.000 2.303 330 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.260 330 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.260 330 G C -0.224 174.761 174.900 0.142 0.000 1.106 330 G CA 0.140 45.249 45.100 0.015 0.000 0.900 330 G HN 0.349 nan 8.290 nan 0.000 0.495 331 F N -1.558 118.396 119.950 0.006 0.000 2.686 331 F HA 0.862 5.387 4.527 -0.004 0.000 0.311 331 F C -0.196 175.606 175.800 0.003 0.000 1.128 331 F CA -1.097 56.905 58.000 0.004 0.000 0.946 331 F CB 0.880 39.883 39.000 0.005 0.000 1.336 331 F HN 0.650 nan 8.300 nan 0.000 0.457 332 S N 1.585 117.428 115.700 0.238 0.000 2.607 332 S HA 0.909 5.378 4.470 -0.002 0.000 0.303 332 S C -0.723 174.024 174.600 0.246 0.000 1.086 332 S CA -0.638 57.651 58.200 0.149 0.000 0.995 332 S CB 1.896 65.142 63.200 0.077 0.000 1.084 332 S HN 1.098 nan 8.310 nan 0.000 0.507 333 I N -1.375 119.314 120.570 0.198 0.000 2.957 333 I HA 1.009 5.178 4.170 -0.002 0.000 0.310 333 I C -0.228 175.981 176.117 0.152 0.000 1.063 333 I CA -1.406 60.006 61.300 0.186 0.000 1.033 333 I CB 1.645 39.773 38.000 0.213 0.000 1.230 333 I HN 0.929 nan 8.210 nan 0.000 0.447 334 A N 1.705 124.565 122.820 0.067 0.000 2.524 334 A HA 1.015 5.334 4.320 -0.002 0.000 0.289 334 A C -0.009 177.639 177.584 0.108 0.000 1.248 334 A CA -0.464 51.572 52.037 -0.003 0.000 0.712 334 A CB 0.646 19.510 19.000 -0.226 0.000 1.312 334 A HN 2.208 nan 8.150 nan 0.000 0.441 335 G N -1.983 106.902 108.800 0.141 0.000 2.685 335 G HA2 0.607 4.565 3.960 -0.002 0.000 0.387 335 G HA3 0.607 4.565 3.960 -0.002 0.000 0.387 335 G C 0.923 175.941 174.900 0.198 0.000 1.324 335 G CA 0.559 45.791 45.100 0.221 0.000 0.878 335 G HN 3.125 nan 8.290 nan 0.000 0.527 336 G N -2.842 106.051 108.800 0.155 0.000 2.484 336 G HA2 0.411 4.370 3.960 -0.002 0.000 0.685 336 G HA3 0.411 4.370 3.960 -0.002 0.000 0.685 336 G C -0.320 174.639 174.900 0.099 0.000 1.294 336 G CA 0.251 45.430 45.100 0.131 0.000 0.879 336 G HN 1.966 nan 8.290 nan 0.000 0.646 337 V N 1.716 121.675 119.914 0.074 0.000 2.493 337 V HA 0.394 4.513 4.120 -0.002 0.000 0.292 337 V C 1.889 178.019 176.094 0.059 0.000 1.016 337 V CA 2.200 64.535 62.300 0.058 0.000 1.097 337 V CB 0.528 32.377 31.823 0.043 0.000 0.947 337 V HN 2.774 nan 8.190 nan 0.000 0.479 338 G N 4.502 113.332 108.800 0.050 0.000 2.136 338 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.242 338 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.242 338 G C 0.177 175.102 174.900 0.041 0.000 0.989 338 G CA 0.359 45.485 45.100 0.042 0.000 0.682 338 G HN 0.920 nan 8.290 nan 0.000 0.522 339 N N -0.071 118.659 118.700 0.050 0.000 2.577 339 N HA 0.168 4.907 4.740 -0.002 0.000 0.285 339 N C 0.205 175.749 175.510 0.058 0.000 1.658 339 N CA -0.206 52.863 53.050 0.031 0.000 0.865 339 N CB 0.329 38.820 38.487 0.006 0.000 1.419 339 N HN 0.522 nan 8.380 nan 0.000 0.495 340 Q N 0.156 119.996 119.800 0.066 0.000 2.255 340 Q HA -0.023 4.316 4.340 -0.002 0.000 0.280 340 Q C 0.494 176.563 176.000 0.114 0.000 1.068 340 Q CA 0.256 56.119 55.803 0.100 0.000 0.911 340 Q CB 0.844 29.625 28.738 0.071 0.000 1.157 340 Q HN 0.465 nan 8.270 nan 0.000 0.380 341 H N 3.265 122.375 119.070 0.067 0.000 2.428 341 H HA 0.116 4.671 4.556 -0.002 0.000 0.296 341 H C -0.124 175.185 175.328 -0.031 0.000 1.062 341 H CA 1.048 57.110 56.048 0.024 0.000 1.350 341 H CB 0.484 30.297 29.762 0.085 0.000 1.403 341 H HN 0.512 nan 8.280 nan 0.000 0.533 342 I N 1.779 122.320 120.570 -0.048 0.000 2.465 342 I HA 0.299 4.467 4.170 -0.002 0.000 0.291 342 I C -2.428 173.679 176.117 -0.017 0.000 1.014 342 I CA -2.632 58.602 61.300 -0.110 0.000 1.093 342 I CB 2.282 40.219 38.000 -0.104 0.000 1.267 342 I HN -0.004 nan 8.210 nan 0.000 0.431 343 P HA 0.107 nan 4.420 nan 0.000 0.263 343 P C 0.815 178.121 177.300 0.010 0.000 1.195 343 P CA 0.661 63.756 63.100 -0.008 0.000 0.762 343 P CB 0.606 32.294 31.700 -0.020 0.000 0.799 344 G N 1.955 110.769 108.800 0.024 0.000 2.213 344 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.236 344 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.236 344 G C -0.138 174.793 174.900 0.051 0.000 0.991 344 G CA -0.006 45.113 45.100 0.031 0.000 0.629 344 G HN 0.637 nan 8.290 nan 0.000 0.517 345 D N 0.207 120.653 120.400 0.075 0.000 2.481 345 D HA 0.503 5.141 4.640 -0.002 0.000 0.246 345 D C 0.672 177.056 176.300 0.141 0.000 1.109 345 D CA -0.781 53.291 54.000 0.119 0.000 0.845 345 D CB 0.526 41.431 40.800 0.175 0.000 1.160 345 D HN -0.040 nan 8.370 nan 0.000 0.534 346 N N 1.439 120.201 118.700 0.104 0.000 2.280 346 N HA 0.030 4.768 4.740 -0.002 0.000 0.192 346 N C -0.075 175.478 175.510 0.073 0.000 1.109 346 N CA -0.056 53.047 53.050 0.089 0.000 0.855 346 N CB 0.382 38.903 38.487 0.056 0.000 0.974 346 N HN 0.233 nan 8.380 nan 0.000 0.482 347 S N 1.223 116.958 115.700 0.057 0.000 2.573 347 S HA 0.124 4.593 4.470 -0.002 0.000 0.277 347 S C 0.649 175.156 174.600 -0.155 0.000 1.346 347 S CA -0.220 57.901 58.200 -0.133 0.000 1.034 347 S CB 0.870 63.838 63.200 -0.387 0.000 0.879 347 S HN 0.074 nan 8.310 nan 0.000 0.528 348 I N 2.694 123.137 120.570 -0.211 0.000 2.441 348 I HA 0.221 4.389 4.170 -0.002 0.000 0.287 348 I C -0.420 175.471 176.117 -0.377 0.000 1.049 348 I CA 0.008 61.220 61.300 -0.147 0.000 1.381 348 I CB -0.497 37.469 38.000 -0.056 0.000 1.409 348 I HN 0.530 nan 8.210 nan 0.000 0.523 349 Y N 4.134 124.409 120.300 -0.041 0.000 2.409 349 Y HA 0.376 4.926 4.550 -0.001 0.000 0.343 349 Y C 0.204 176.045 175.900 -0.099 0.000 0.973 349 Y CA -0.880 57.165 58.100 -0.092 0.000 1.064 349 Y CB 1.926 40.279 38.460 -0.178 0.000 1.207 349 Y HN 0.203 nan 8.280 nan 0.000 0.452 350 V N 2.978 122.935 119.914 0.071 0.000 2.479 350 V HA 0.057 4.176 4.120 -0.002 0.000 0.281 350 V C 0.796 176.914 176.094 0.040 0.000 1.031 350 V CA 0.812 63.128 62.300 0.026 0.000 1.038 350 V CB 0.649 32.407 31.823 -0.107 0.000 0.981 350 V HN 1.074 nan 8.190 nan 0.000 0.478 351 T N 1.108 115.687 114.554 0.042 0.000 3.000 351 T HA 0.265 4.613 4.350 -0.002 0.000 0.248 351 T C 0.505 175.231 174.700 0.044 0.000 1.034 351 T CA -0.049 62.059 62.100 0.015 0.000 1.060 351 T CB 0.479 69.335 68.868 -0.020 0.000 0.983 351 T HN 0.407 nan 8.240 nan 0.000 0.482 352 K N 1.247 121.693 120.400 0.075 0.000 2.535 352 K HA 0.489 4.807 4.320 -0.002 0.000 0.251 352 K C -1.561 175.102 176.600 0.105 0.000 0.942 352 K CA -0.623 55.704 56.287 0.067 0.000 0.798 352 K CB 2.401 34.934 32.500 0.053 0.000 1.267 352 K HN 0.168 nan 8.250 nan 0.000 0.434 353 I N 4.395 125.002 120.570 0.062 0.000 2.328 353 I HA 0.256 4.425 4.170 -0.002 0.000 0.287 353 I C 0.236 176.357 176.117 0.007 0.000 1.012 353 I CA -0.919 60.428 61.300 0.078 0.000 1.195 353 I CB 0.804 38.835 38.000 0.052 0.000 1.350 353 I HN 0.352 nan 8.210 nan 0.000 0.464 354 I N 5.495 126.090 120.570 0.042 0.000 2.471 354 I HA 0.093 4.262 4.170 -0.002 0.000 0.286 354 I C 1.083 177.182 176.117 -0.030 0.000 1.079 354 I CA -0.254 61.046 61.300 -0.001 0.000 1.398 354 I CB -0.222 37.788 38.000 0.018 0.000 1.403 354 I HN 0.546 nan 8.210 nan 0.000 0.530 355 E N 4.206 124.348 120.200 -0.096 0.000 2.480 355 E HA 0.202 4.551 4.350 -0.002 0.000 0.258 355 E C 1.048 177.707 176.600 0.099 0.000 0.984 355 E CA 0.811 57.151 56.400 -0.099 0.000 0.930 355 E CB 0.345 29.989 29.700 -0.094 0.000 0.936 355 E HN 0.910 nan 8.360 nan 0.000 0.466 356 G N 2.836 111.826 108.800 0.317 0.000 2.159 356 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.256 356 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.256 356 G C 0.489 175.464 174.900 0.125 0.000 0.977 356 G CA -0.095 45.125 45.100 0.200 0.000 0.652 356 G HN 0.784 nan 8.290 nan 0.000 0.531 357 G N -1.257 107.628 108.800 0.143 0.000 2.547 357 G HA2 0.702 4.660 3.960 -0.002 0.000 0.291 357 G HA3 0.702 4.660 3.960 -0.002 0.000 0.291 357 G C 1.287 176.252 174.900 0.108 0.000 1.211 357 G CA 0.718 45.877 45.100 0.098 0.000 0.950 357 G HN 1.204 nan 8.290 nan 0.000 0.504 358 A N -0.034 122.834 122.820 0.081 0.000 1.908 358 A HA 0.112 4.431 4.320 -0.002 0.000 0.218 358 A C 2.700 180.347 177.584 0.104 0.000 1.181 358 A CA 2.606 54.687 52.037 0.074 0.000 0.627 358 A CB -0.833 18.201 19.000 0.057 0.000 0.818 358 A HN 1.275 nan 8.150 nan 0.000 0.445 359 A N -1.287 121.632 122.820 0.165 0.000 1.930 359 A HA -0.116 4.202 4.320 -0.002 0.000 0.217 359 A C 2.044 179.721 177.584 0.155 0.000 1.175 359 A CA 2.058 54.196 52.037 0.169 0.000 0.627 359 A CB -0.737 18.427 19.000 0.272 0.000 0.815 359 A HN 0.735 nan 8.150 nan 0.000 0.443 360 H N 0.049 119.156 119.070 0.062 0.000 2.307 360 H HA -0.013 4.541 4.556 -0.003 0.000 0.303 360 H C 1.960 177.305 175.328 0.028 0.000 1.073 360 H CA 2.029 58.100 56.048 0.039 0.000 1.338 360 H CB -0.245 29.540 29.762 0.037 0.000 1.389 360 H HN 0.394 nan 8.280 nan 0.000 0.503 361 K N -0.184 120.170 120.400 -0.076 0.000 2.218 361 K HA -0.179 4.140 4.320 -0.002 0.000 0.205 361 K C 1.733 178.285 176.600 -0.081 0.000 1.046 361 K CA 1.812 58.022 56.287 -0.128 0.000 0.933 361 K CB -0.115 32.362 32.500 -0.038 0.000 0.728 361 K HN 0.520 nan 8.250 nan 0.000 0.454 362 D N -1.522 118.864 120.400 -0.023 0.000 2.301 362 D HA -0.056 4.583 4.640 -0.002 0.000 0.206 362 D C 1.230 177.521 176.300 -0.015 0.000 0.979 362 D CA 1.229 55.224 54.000 -0.007 0.000 0.874 362 D CB 0.428 41.241 40.800 0.022 0.000 0.968 362 D HN 0.407 nan 8.370 nan 0.000 0.510 363 G N 1.706 110.499 108.800 -0.011 0.000 2.284 363 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.261 363 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.261 363 G C 1.386 176.291 174.900 0.008 0.000 0.997 363 G CA 0.726 45.825 45.100 -0.001 0.000 0.621 363 G HN 0.388 nan 8.290 nan 0.000 0.534 364 K N -0.663 119.734 120.400 -0.004 0.000 2.062 364 K HA 0.169 4.488 4.320 -0.002 0.000 0.205 364 K C 1.313 177.892 176.600 -0.035 0.000 1.051 364 K CA 0.703 56.979 56.287 -0.019 0.000 0.941 364 K CB -0.022 32.462 32.500 -0.027 0.000 0.719 364 K HN 0.404 nan 8.250 nan 0.000 0.440 365 L N 2.002 123.194 121.223 -0.051 0.000 2.397 365 L HA 0.030 4.369 4.340 -0.002 0.000 0.271 365 L C -0.667 176.167 176.870 -0.059 0.000 1.148 365 L CA 0.485 55.265 54.840 -0.101 0.000 0.825 365 L CB 0.787 42.729 42.059 -0.196 0.000 1.117 365 L HN 0.036 nan 8.230 nan 0.000 0.456 366 Q N 4.780 124.540 119.800 -0.066 0.000 2.347 366 Q HA 0.421 4.760 4.340 -0.002 0.000 0.271 366 Q C -0.631 175.353 176.000 -0.027 0.000 1.064 366 Q CA -0.782 55.005 55.803 -0.027 0.000 0.800 366 Q CB 2.181 30.912 28.738 -0.012 0.000 1.304 366 Q HN 0.654 nan 8.270 nan 0.000 0.438 367 I N 1.311 121.878 120.570 -0.005 0.000 2.919 367 I HA -0.102 4.067 4.170 -0.002 0.000 0.303 367 I C 1.386 177.519 176.117 0.027 0.000 1.221 367 I CA 1.993 63.300 61.300 0.012 0.000 1.444 367 I CB 0.061 38.070 38.000 0.016 0.000 1.331 367 I HN 1.021 nan 8.210 nan 0.000 0.572 368 G N 3.961 112.796 108.800 0.058 0.000 2.234 368 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.235 368 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.235 368 G C 0.049 175.069 174.900 0.200 0.000 0.997 368 G CA -0.253 44.910 45.100 0.105 0.000 0.623 368 G HN 0.604 nan 8.290 nan 0.000 0.514 369 D N 1.129 121.585 120.400 0.093 0.000 2.455 369 D HA 0.360 4.998 4.640 -0.002 0.000 0.241 369 D C 0.667 176.983 176.300 0.028 0.000 1.138 369 D CA 0.418 54.440 54.000 0.037 0.000 0.877 369 D CB 0.950 41.711 40.800 -0.065 0.000 1.187 369 D HN 0.539 nan 8.370 nan 0.000 0.451 370 K N 2.717 123.080 120.400 -0.063 0.000 2.276 370 K HA 0.184 4.502 4.320 -0.002 0.000 0.285 370 K C -0.745 175.729 176.600 -0.210 0.000 1.062 370 K CA -0.689 55.425 56.287 -0.288 0.000 0.918 370 K CB 0.421 32.727 32.500 -0.323 0.000 1.055 370 K HN 0.183 nan 8.250 nan 0.000 0.477 371 L N 6.288 127.379 121.223 -0.219 0.000 2.325 371 L HA 0.117 4.456 4.340 -0.002 0.000 0.284 371 L C 0.659 177.454 176.870 -0.125 0.000 1.089 371 L CA 0.481 55.229 54.840 -0.154 0.000 0.836 371 L CB 0.758 42.754 42.059 -0.105 0.000 1.184 371 L HN 0.807 nan 8.230 nan 0.000 0.444 372 L N 3.703 124.866 121.223 -0.100 0.000 2.513 372 L HA 0.454 4.792 4.340 -0.002 0.000 0.222 372 L C 0.528 177.383 176.870 -0.025 0.000 1.096 372 L CA 0.192 54.994 54.840 -0.064 0.000 0.857 372 L CB 0.020 42.048 42.059 -0.052 0.000 1.026 372 L HN 0.730 nan 8.230 nan 0.000 0.469 373 A N -0.383 122.425 122.820 -0.020 0.000 2.590 373 A HA 0.514 4.833 4.320 -0.002 0.000 0.296 373 A C -1.705 175.902 177.584 0.038 0.000 1.050 373 A CA -0.383 51.675 52.037 0.035 0.000 0.697 373 A CB 1.547 20.609 19.000 0.103 0.000 1.277 373 A HN -0.234 nan 8.150 nan 0.000 0.411 374 V N 3.717 123.680 119.914 0.082 0.000 2.407 374 V HA 0.636 4.755 4.120 -0.002 0.000 0.291 374 V C 0.434 176.630 176.094 0.170 0.000 1.018 374 V CA 0.222 62.589 62.300 0.113 0.000 0.842 374 V CB 0.538 32.416 31.823 0.092 0.000 0.996 374 V HN 1.316 nan 8.190 nan 0.000 0.426 375 N N 4.407 123.289 118.700 0.303 0.000 1.293 375 N HA -0.262 4.476 4.740 -0.002 0.000 0.140 375 N C 1.288 176.882 175.510 0.140 0.000 0.753 375 N CA 2.328 55.521 53.050 0.238 0.000 0.979 375 N CB -1.314 37.252 38.487 0.132 0.000 1.228 375 N HN 1.273 nan 8.380 nan 0.000 0.509 376 S N 0.502 116.239 115.700 0.061 0.000 2.634 376 S HA 0.377 4.846 4.470 -0.002 0.000 0.221 376 S C 0.148 174.772 174.600 0.041 0.000 0.952 376 S CA -0.191 58.026 58.200 0.028 0.000 0.930 376 S CB -0.148 63.052 63.200 0.000 0.000 0.780 376 S HN 0.354 nan 8.310 nan 0.000 0.498 377 V N 2.166 122.116 119.914 0.060 0.000 2.328 377 V HA 0.643 4.762 4.120 -0.002 0.000 0.278 377 V C 0.987 177.107 176.094 0.044 0.000 1.021 377 V CA -0.590 61.735 62.300 0.042 0.000 0.838 377 V CB 0.626 32.469 31.823 0.034 0.000 0.999 377 V HN 0.444 nan 8.190 nan 0.000 0.447 378 G N 4.032 112.851 108.800 0.031 0.000 2.406 378 G HA2 0.445 4.403 3.960 -0.002 0.000 0.251 378 G HA3 0.445 4.403 3.960 -0.002 0.000 0.251 378 G C 0.089 174.997 174.900 0.012 0.000 1.271 378 G CA -0.360 44.755 45.100 0.024 0.000 0.859 378 G HN 0.736 nan 8.290 nan 0.000 0.540 379 L N 1.916 123.140 121.223 0.002 0.000 3.141 379 L HA 0.243 4.581 4.340 -0.002 0.000 0.267 379 L C 0.316 177.172 176.870 -0.022 0.000 1.281 379 L CA -0.046 54.788 54.840 -0.011 0.000 1.037 379 L CB 0.053 42.100 42.059 -0.019 0.000 1.407 379 L HN 0.508 nan 8.230 nan 0.000 0.566 380 E N 1.553 121.744 120.200 -0.014 0.000 2.146 380 E HA 0.174 4.522 4.350 -0.002 0.000 0.282 380 E C -0.243 176.355 176.600 -0.003 0.000 0.989 380 E CA -0.398 55.993 56.400 -0.015 0.000 0.799 380 E CB 0.989 30.682 29.700 -0.011 0.000 1.088 380 E HN 0.093 nan 8.360 nan 0.000 0.397 381 E N -0.402 119.799 120.200 0.001 0.000 2.416 381 E HA -0.163 4.185 4.350 -0.002 0.000 0.249 381 E C -0.236 176.374 176.600 0.016 0.000 1.124 381 E CA 0.752 57.159 56.400 0.012 0.000 0.732 381 E CB -2.142 27.566 29.700 0.012 0.000 1.286 381 E HN 0.436 nan 8.360 nan 0.000 0.394 382 V N -2.713 117.211 119.914 0.016 0.000 3.019 382 V HA 0.796 4.914 4.120 -0.002 0.000 0.317 382 V C 0.970 177.085 176.094 0.035 0.000 1.094 382 V CA -0.209 62.103 62.300 0.019 0.000 1.000 382 V CB 2.050 33.879 31.823 0.010 0.000 1.060 382 V HN 0.240 nan 8.190 nan 0.000 0.443 383 T N -1.248 113.329 114.554 0.037 0.000 2.828 383 T HA 0.216 4.565 4.350 -0.002 0.000 0.290 383 T C 0.947 175.696 174.700 0.082 0.000 1.019 383 T CA 0.956 63.094 62.100 0.064 0.000 1.031 383 T CB 0.426 69.327 68.868 0.054 0.000 1.001 383 T HN 1.006 nan 8.240 nan 0.000 0.531 384 H N 0.155 119.239 119.070 0.024 0.000 2.387 384 H HA -0.059 4.496 4.556 -0.002 0.000 0.299 384 H C 2.032 177.370 175.328 0.018 0.000 1.099 384 H CA 2.299 58.361 56.048 0.024 0.000 1.315 384 H CB -0.071 29.708 29.762 0.030 0.000 1.380 384 H HN 0.771 nan 8.280 nan 0.000 0.513 385 E N 0.391 120.590 120.200 -0.001 0.000 2.152 385 E HA -0.086 4.262 4.350 -0.002 0.000 0.192 385 E C 2.072 178.631 176.600 -0.068 0.000 0.983 385 E CA 1.014 57.382 56.400 -0.054 0.000 0.818 385 E CB 0.008 29.717 29.700 0.016 0.000 0.758 385 E HN 0.633 nan 8.360 nan 0.000 0.467 386 E N -0.137 120.042 120.200 -0.036 0.000 2.085 386 E HA -0.221 4.127 4.350 -0.002 0.000 0.194 386 E C 1.993 178.562 176.600 -0.052 0.000 0.994 386 E CA 1.008 57.389 56.400 -0.031 0.000 0.801 386 E CB -0.185 29.510 29.700 -0.008 0.000 0.743 386 E HN 0.313 nan 8.360 nan 0.000 0.453 387 A N 0.982 123.753 122.820 -0.081 0.000 1.883 387 A HA -0.168 4.150 4.320 -0.002 0.000 0.217 387 A C 2.528 180.032 177.584 -0.133 0.000 1.186 387 A CA 1.365 53.343 52.037 -0.098 0.000 0.624 387 A CB -0.769 18.165 19.000 -0.110 0.000 0.822 387 A HN 0.123 nan 8.150 nan 0.000 0.444 388 V N -0.266 119.511 119.914 -0.229 0.000 2.295 388 V HA -0.244 3.875 4.120 -0.002 0.000 0.246 388 V C 2.778 178.811 176.094 -0.102 0.000 1.049 388 V CA 2.532 64.716 62.300 -0.193 0.000 1.024 388 V CB -1.284 30.398 31.823 -0.236 0.000 0.648 388 V HN 0.632 nan 8.190 nan 0.000 0.447 389 T N 0.469 114.976 114.554 -0.078 0.000 2.635 389 T HA -0.248 4.100 4.350 -0.002 0.000 0.267 389 T C 2.084 176.765 174.700 -0.032 0.000 1.040 389 T CA 1.840 63.914 62.100 -0.045 0.000 1.156 389 T CB -0.607 68.243 68.868 -0.030 0.000 0.863 389 T HN 0.588 nan 8.240 nan 0.000 0.430 390 A N 1.215 124.019 122.820 -0.027 0.000 1.884 390 A HA -0.137 4.181 4.320 -0.002 0.000 0.219 390 A C 2.322 179.904 177.584 -0.004 0.000 1.197 390 A CA 1.756 53.789 52.037 -0.007 0.000 0.637 390 A CB -1.008 17.993 19.000 0.001 0.000 0.827 390 A HN 0.512 nan 8.150 nan 0.000 0.450 391 L N -1.424 119.785 121.223 -0.022 0.000 2.179 391 L HA -0.102 4.236 4.340 -0.002 0.000 0.208 391 L C 2.498 179.338 176.870 -0.050 0.000 1.096 391 L CA 1.343 56.165 54.840 -0.029 0.000 0.779 391 L CB -0.279 41.744 42.059 -0.060 0.000 0.922 391 L HN 0.340 nan 8.230 nan 0.000 0.443 392 K N -0.171 120.197 120.400 -0.053 0.000 2.155 392 K HA -0.032 4.286 4.320 -0.002 0.000 0.203 392 K C 0.664 177.246 176.600 -0.030 0.000 1.052 392 K CA 0.602 56.860 56.287 -0.049 0.000 0.948 392 K CB -0.060 32.412 32.500 -0.047 0.000 0.728 392 K HN 0.170 nan 8.250 nan 0.000 0.448 393 N N 2.133 120.822 118.700 -0.018 0.000 2.652 393 N HA -0.018 4.720 4.740 -0.002 0.000 0.259 393 N C -0.776 174.739 175.510 0.008 0.000 1.240 393 N CA 0.380 53.428 53.050 -0.005 0.000 0.951 393 N CB 0.080 38.567 38.487 -0.000 0.000 1.281 393 N HN 0.216 nan 8.380 nan 0.000 0.507 394 T N -2.983 111.574 114.554 0.004 0.000 2.855 394 T HA 0.562 4.911 4.350 -0.002 0.000 0.281 394 T C 0.964 175.671 174.700 0.012 0.000 1.007 394 T CA -0.851 61.262 62.100 0.021 0.000 1.009 394 T CB 2.054 70.937 68.868 0.025 0.000 0.983 394 T HN 0.121 nan 8.240 nan 0.000 0.455 395 S N 1.757 117.476 115.700 0.031 0.000 2.301 395 S HA 0.236 4.705 4.470 -0.002 0.000 0.245 395 S C 0.765 175.355 174.600 -0.016 0.000 1.191 395 S CA -0.296 57.914 58.200 0.016 0.000 1.032 395 S CB -0.225 63.004 63.200 0.048 0.000 1.104 395 S HN 0.653 nan 8.310 nan 0.000 0.453 396 D N 0.440 120.806 120.400 -0.057 0.000 2.117 396 D HA 0.156 4.794 4.640 -0.002 0.000 0.198 396 D C -0.169 175.916 176.300 -0.358 0.000 0.982 396 D CA 1.139 54.978 54.000 -0.268 0.000 0.828 396 D CB -0.243 40.297 40.800 -0.434 0.000 0.967 396 D HN 0.365 nan 8.370 nan 0.000 0.464 397 F N -0.117 119.853 119.950 0.033 0.000 2.495 397 F HA 0.430 4.955 4.527 -0.003 0.000 0.327 397 F C 0.024 175.863 175.800 0.065 0.000 1.103 397 F CA -0.979 57.049 58.000 0.047 0.000 0.949 397 F CB 2.115 41.142 39.000 0.046 0.000 1.142 397 F HN -0.419 nan 8.300 nan 0.000 0.457 398 V N 2.495 122.570 119.914 0.268 0.000 2.789 398 V HA 0.326 4.444 4.120 -0.002 0.000 0.311 398 V C -1.534 174.698 176.094 0.229 0.000 1.073 398 V CA -1.170 61.259 62.300 0.215 0.000 0.921 398 V CB 2.097 34.012 31.823 0.153 0.000 1.009 398 V HN 0.627 nan 8.190 nan 0.000 0.426 399 Y N 5.065 125.418 120.300 0.089 0.000 2.331 399 Y HA 0.791 5.340 4.550 -0.000 0.000 0.338 399 Y C -1.019 174.911 175.900 0.050 0.000 0.976 399 Y CA -0.657 57.479 58.100 0.059 0.000 1.137 399 Y CB 1.244 39.726 38.460 0.037 0.000 1.172 399 Y HN 0.566 nan 8.280 nan 0.000 0.478 400 L N 6.544 127.447 121.223 -0.534 0.000 2.346 400 L HA 0.532 4.870 4.340 -0.002 0.000 0.276 400 L C -0.718 175.724 176.870 -0.713 0.000 1.006 400 L CA -1.029 53.534 54.840 -0.462 0.000 0.817 400 L CB 1.943 43.866 42.059 -0.227 0.000 1.272 400 L HN 0.541 nan 8.230 nan 0.000 0.421 401 K N 3.036 123.151 120.400 -0.475 0.000 2.263 401 K HA 0.603 4.921 4.320 -0.002 0.000 0.272 401 K C -0.921 175.570 176.600 -0.182 0.000 1.033 401 K CA -0.546 55.567 56.287 -0.290 0.000 0.884 401 K CB 1.503 33.957 32.500 -0.077 0.000 1.107 401 K HN 0.496 nan 8.250 nan 0.000 0.460 402 V N 0.813 120.630 119.914 -0.162 0.000 2.864 402 V HA 0.941 5.060 4.120 -0.002 0.000 0.314 402 V C -1.036 175.005 176.094 -0.088 0.000 1.073 402 V CA -0.708 61.512 62.300 -0.133 0.000 0.956 402 V CB 1.622 33.352 31.823 -0.156 0.000 1.023 402 V HN 0.809 nan 8.190 nan 0.000 0.435 403 A N 3.226 125.999 122.820 -0.078 0.000 2.386 403 A HA 0.806 5.124 4.320 -0.002 0.000 0.311 403 A C -0.338 177.232 177.584 -0.023 0.000 1.068 403 A CA -0.984 51.026 52.037 -0.045 0.000 0.743 403 A CB 1.454 20.431 19.000 -0.039 0.000 1.258 403 A HN 0.818 nan 8.150 nan 0.000 0.429 404 K N 2.170 122.568 120.400 -0.004 0.000 2.326 404 K HA 0.291 4.610 4.320 -0.002 0.000 0.275 404 K C -2.282 174.349 176.600 0.052 0.000 1.018 404 K CA -1.447 54.852 56.287 0.020 0.000 0.962 404 K CB 0.117 32.624 32.500 0.012 0.000 0.953 404 K HN 0.502 nan 8.250 nan 0.000 0.475 405 P HA -0.033 nan 4.420 nan 0.000 0.269 405 P C 0.083 177.436 177.300 0.089 0.000 1.205 405 P CA 0.191 63.376 63.100 0.140 0.000 0.780 405 P CB 0.583 32.356 31.700 0.121 0.000 0.858 406 T N 0.000 114.615 114.554 0.101 0.000 3.816 406 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 406 T CA 0.000 62.139 62.100 0.064 0.000 1.349 406 T CB 0.000 68.895 68.868 0.045 0.000 0.612 406 T HN 0.000 nan 8.240 nan 0.000 0.658