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 3h7w_1_B DATA FIRST_RESID 358 DATA SEQUENCE CQPTRFISRH NIEGIFTFVD HRCVATVGYQ PQELLGKNIV EFCHPEDQQL DATA SEQUENCE LRDSFQQVVK LKGQVLSVMF RFRSKNQEWL WMRTSSFTFQ NPYSDEIEYI DATA SEQUENCE ICTNTNVKNS 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 358 C HA 0.000 nan 4.460 nan 0.000 0.325 358 C C 0.000 174.998 174.990 0.014 0.000 1.270 358 C CA 0.000 59.025 59.018 0.011 0.000 1.963 358 C CB 0.000 27.747 27.740 0.011 0.000 2.134 359 Q N 4.499 124.309 119.800 0.016 0.000 2.274 359 Q HA 0.252 4.592 4.340 -0.000 0.000 0.280 359 Q C -1.745 174.268 176.000 0.022 0.000 1.047 359 Q CA -0.490 55.325 55.803 0.020 0.000 0.907 359 Q CB 0.708 29.459 28.738 0.022 0.000 1.171 359 Q HN 0.598 nan 8.270 nan 0.000 0.381 360 P HA 0.032 nan 4.420 nan 0.000 0.268 360 P C -0.677 176.643 177.300 0.033 0.000 1.208 360 P CA 0.084 63.200 63.100 0.027 0.000 0.777 360 P CB 0.477 32.194 31.700 0.027 0.000 0.875 361 T N 2.990 117.565 114.554 0.035 0.000 2.744 361 T HA 0.547 4.897 4.350 -0.000 0.000 0.291 361 T C 0.190 174.930 174.700 0.066 0.000 0.957 361 T CA -0.553 61.573 62.100 0.044 0.000 1.002 361 T CB 0.288 69.174 68.868 0.029 0.000 0.919 361 T HN 0.518 nan 8.240 nan 0.000 0.468 362 R N 1.598 122.154 120.500 0.094 0.000 2.734 362 R HA 0.792 5.132 4.340 -0.000 0.000 0.271 362 R C -1.690 174.743 176.300 0.221 0.000 1.021 362 R CA -1.157 55.012 56.100 0.114 0.000 0.893 362 R CB 1.411 31.739 30.300 0.047 0.000 1.244 362 R HN 0.539 nan 8.270 nan 0.000 0.464 363 F N -0.446 119.511 119.950 0.011 0.000 2.631 363 F HA 0.648 5.175 4.527 0.000 0.000 0.308 363 F C -1.388 174.462 175.800 0.083 0.000 1.097 363 F CA -1.490 56.524 58.000 0.023 0.000 0.952 363 F CB 1.197 40.175 39.000 -0.036 0.000 1.307 363 F HN 0.361 nan 8.300 nan 0.000 0.450 364 I N 2.669 123.336 120.570 0.161 0.000 2.499 364 I HA 0.591 4.761 4.170 -0.000 0.000 0.296 364 I C -0.114 176.153 176.117 0.250 0.000 0.992 364 I CA -0.336 61.043 61.300 0.131 0.000 1.297 364 I CB 1.841 39.976 38.000 0.224 0.000 1.410 364 I HN 0.857 nan 8.210 nan 0.000 0.507 365 S N 5.493 121.339 115.700 0.244 0.000 2.588 365 S HA 0.677 5.147 4.470 -0.000 0.000 0.275 365 S C -0.801 173.986 174.600 0.312 0.000 1.130 365 S CA -1.054 57.364 58.200 0.364 0.000 0.855 365 S CB 2.331 65.883 63.200 0.586 0.000 1.116 365 S HN 0.670 nan 8.310 nan 0.000 0.472 366 R N 0.746 121.387 120.500 0.236 0.000 2.637 366 R HA 0.553 4.893 4.340 -0.000 0.000 0.291 366 R C -1.299 174.950 176.300 -0.085 0.000 0.963 366 R CA -0.519 55.676 56.100 0.158 0.000 0.901 366 R CB 1.053 31.412 30.300 0.098 0.000 1.160 366 R HN 0.914 nan 8.270 nan 0.000 0.457 367 H N 1.790 120.954 119.070 0.157 0.000 2.768 367 H HA 0.171 4.727 4.556 -0.000 0.000 0.371 367 H C -0.424 175.008 175.328 0.172 0.000 1.151 367 H CA -1.097 55.034 56.048 0.138 0.000 1.165 367 H CB 1.967 31.850 29.762 0.202 0.000 1.722 367 H HN 0.711 nan 8.280 nan 0.000 0.543 368 N N 1.184 120.022 118.700 0.230 0.000 2.317 368 N HA -0.010 4.730 4.740 -0.000 0.000 0.245 368 N C 1.259 176.910 175.510 0.236 0.000 1.294 368 N CA -0.405 52.771 53.050 0.209 0.000 0.924 368 N CB 0.638 39.207 38.487 0.136 0.000 1.186 368 N HN 0.678 nan 8.380 nan 0.000 0.495 369 I N -4.088 116.592 120.570 0.183 0.000 2.567 369 I HA -0.102 4.068 4.170 -0.000 0.000 0.257 369 I C 1.867 178.084 176.117 0.168 0.000 1.184 369 I CA 1.322 62.725 61.300 0.173 0.000 1.451 369 I CB -0.453 37.612 38.000 0.109 0.000 1.089 369 I HN 0.736 nan 8.210 nan 0.000 0.441 370 E N 1.950 122.215 120.200 0.109 0.000 2.274 370 E HA -0.020 4.330 4.350 -0.000 0.000 0.194 370 E C 1.803 178.372 176.600 -0.051 0.000 0.996 370 E CA 1.003 57.426 56.400 0.038 0.000 0.840 370 E CB 0.010 29.724 29.700 0.023 0.000 0.772 370 E HN 0.652 nan 8.360 nan 0.000 0.491 371 G N 0.628 109.413 108.800 -0.025 0.000 2.192 371 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.193 371 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.193 371 G C 0.180 175.028 174.900 -0.086 0.000 0.999 371 G CA 0.030 44.938 45.100 -0.320 0.000 0.659 371 G HN 0.190 nan 8.290 nan 0.000 0.503 372 I N 1.919 122.506 120.570 0.028 0.000 2.598 372 I HA 0.226 4.396 4.170 -0.000 0.000 0.284 372 I C 0.895 177.042 176.117 0.049 0.000 1.140 372 I CA -0.372 60.969 61.300 0.068 0.000 1.420 372 I CB -0.479 37.566 38.000 0.075 0.000 1.387 372 I HN 0.035 nan 8.210 nan 0.000 0.553 373 F N 4.966 124.927 119.950 0.019 0.000 2.590 373 F HA -0.032 4.495 4.527 -0.000 0.000 0.389 373 F C 1.787 177.523 175.800 -0.107 0.000 1.049 373 F CA 0.307 58.176 58.000 -0.217 0.000 1.199 373 F CB 0.350 39.285 39.000 -0.110 0.000 1.058 373 F HN 0.594 nan 8.300 nan 0.000 0.556 374 T N 0.504 115.092 114.554 0.057 0.000 2.985 374 T HA 0.210 4.560 4.350 -0.000 0.000 0.254 374 T C -0.281 174.516 174.700 0.162 0.000 1.021 374 T CA -0.077 62.074 62.100 0.085 0.000 0.957 374 T CB 0.002 68.892 68.868 0.036 0.000 1.047 374 T HN 0.299 nan 8.240 nan 0.000 0.511 375 F N 1.325 121.274 119.950 -0.002 0.000 2.608 375 F HA 0.655 5.182 4.527 -0.000 0.000 0.309 375 F C -2.240 173.615 175.800 0.092 0.000 1.103 375 F CA -1.362 56.649 58.000 0.018 0.000 0.954 375 F CB 2.117 41.107 39.000 -0.018 0.000 1.267 375 F HN -0.102 nan 8.300 nan 0.000 0.444 376 V N 3.870 123.242 119.914 -0.903 0.000 2.612 376 V HA 0.258 4.378 4.120 -0.000 0.000 0.301 376 V C -1.146 174.484 176.094 -0.774 0.000 1.059 376 V CA -0.861 61.100 62.300 -0.564 0.000 0.886 376 V CB 1.567 33.163 31.823 -0.377 0.000 1.007 376 V HN 0.758 nan 8.190 nan 0.000 0.426 377 D N 2.625 122.800 120.400 -0.375 0.000 2.390 377 D HA -0.001 4.639 4.640 -0.000 0.000 0.249 377 D C 1.192 177.445 176.300 -0.080 0.000 1.144 377 D CA 0.271 54.203 54.000 -0.113 0.000 0.880 377 D CB 0.700 41.608 40.800 0.181 0.000 1.182 377 D HN 0.695 nan 8.370 nan 0.000 0.451 378 H N 4.250 123.244 119.070 -0.126 0.000 2.541 378 H HA -0.055 4.500 4.556 -0.000 0.000 0.289 378 H C 1.181 176.434 175.328 -0.126 0.000 1.054 378 H CA 0.859 56.825 56.048 -0.136 0.000 1.250 378 H CB 0.441 30.152 29.762 -0.085 0.000 1.369 378 H HN 0.481 nan 8.280 nan 0.000 0.578 379 R N 0.051 120.519 120.500 -0.053 0.000 2.293 379 R HA -0.104 4.236 4.340 -0.000 0.000 0.219 379 R C 2.694 178.853 176.300 -0.234 0.000 1.091 379 R CA 0.833 56.892 56.100 -0.068 0.000 1.004 379 R CB -0.448 29.904 30.300 0.087 0.000 0.865 379 R HN 0.502 nan 8.270 nan 0.000 0.469 380 C N -1.402 117.588 119.300 -0.518 0.000 2.411 380 C HA -0.031 4.429 4.460 -0.000 0.000 0.279 380 C C 2.393 176.992 174.990 -0.653 0.000 1.288 380 C CA 0.046 58.419 59.018 -1.075 0.000 1.764 380 C CB -1.032 25.841 27.740 -1.445 0.000 1.974 380 C HN 0.151 nan 8.230 nan 0.000 0.498 381 V N 2.262 121.849 119.914 -0.546 0.000 2.307 381 V HA -0.109 4.011 4.120 -0.000 0.000 0.245 381 V C 3.237 179.152 176.094 -0.298 0.000 1.045 381 V CA 2.348 64.392 62.300 -0.426 0.000 1.024 381 V CB -1.505 30.017 31.823 -0.502 0.000 0.651 381 V HN 0.684 nan 8.190 nan 0.000 0.449 382 A N -0.265 122.407 122.820 -0.248 0.000 2.015 382 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 382 A C 2.344 179.851 177.584 -0.128 0.000 1.163 382 A CA 2.237 54.186 52.037 -0.147 0.000 0.646 382 A CB -0.674 18.273 19.000 -0.087 0.000 0.806 382 A HN 0.537 nan 8.150 nan 0.000 0.448 383 T N -1.008 113.451 114.554 -0.158 0.000 2.852 383 T HA 0.043 4.393 4.350 -0.000 0.000 0.256 383 T C 1.594 176.206 174.700 -0.147 0.000 1.038 383 T CA 1.855 63.903 62.100 -0.088 0.000 1.141 383 T CB -0.119 68.789 68.868 0.066 0.000 0.869 383 T HN 0.719 nan 8.240 nan 0.000 0.439 384 V N -2.720 117.040 119.914 -0.256 0.000 3.451 384 V HA 0.731 4.851 4.120 -0.000 0.000 0.288 384 V C 1.448 177.393 176.094 -0.248 0.000 1.502 384 V CA 0.338 62.507 62.300 -0.218 0.000 1.026 384 V CB -0.045 31.577 31.823 -0.335 0.000 0.840 384 V HN 0.550 nan 8.190 nan 0.000 0.437 385 G N -0.046 108.578 108.800 -0.293 0.000 2.194 385 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.236 385 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.236 385 G C -0.223 174.451 174.900 -0.376 0.000 0.987 385 G CA 0.275 45.172 45.100 -0.339 0.000 0.635 385 G HN 0.623 nan 8.290 nan 0.000 0.520 386 Y N 1.458 121.615 120.300 -0.238 0.000 2.320 386 Y HA 0.616 5.166 4.550 -0.000 0.000 0.324 386 Y C 0.983 176.708 175.900 -0.292 0.000 1.190 386 Y CA -0.806 57.163 58.100 -0.219 0.000 1.215 386 Y CB 0.695 39.020 38.460 -0.225 0.000 1.221 386 Y HN 0.063 nan 8.280 nan 0.000 0.486 387 Q N 3.105 122.882 119.800 -0.039 0.000 2.394 387 Q HA 0.105 4.445 4.340 -0.000 0.000 0.248 387 Q C -1.726 174.184 176.000 -0.150 0.000 0.992 387 Q CA -1.762 53.980 55.803 -0.102 0.000 0.888 387 Q CB 0.580 29.299 28.738 -0.032 0.000 1.257 387 Q HN 0.424 nan 8.270 nan 0.000 0.462 388 P HA -0.202 nan 4.420 nan 0.000 0.216 388 P C 1.021 178.206 177.300 -0.192 0.000 1.150 388 P CA 1.427 64.384 63.100 -0.238 0.000 0.843 388 P CB 0.363 31.951 31.700 -0.187 0.000 0.787 389 Q N -0.061 119.677 119.800 -0.104 0.000 2.482 389 Q HA -0.100 4.240 4.340 -0.000 0.000 0.209 389 Q C 1.448 177.415 176.000 -0.055 0.000 0.961 389 Q CA 1.140 56.902 55.803 -0.069 0.000 0.945 389 Q CB -0.816 27.903 28.738 -0.031 0.000 1.012 389 Q HN 0.317 nan 8.270 nan 0.000 0.515 390 E N -0.986 119.173 120.200 -0.068 0.000 2.442 390 E HA 0.026 4.376 4.350 -0.000 0.000 0.195 390 E C 1.077 177.607 176.600 -0.117 0.000 1.030 390 E CA 0.320 56.703 56.400 -0.029 0.000 0.869 390 E CB 0.349 30.107 29.700 0.098 0.000 0.857 390 E HN 0.387 nan 8.360 nan 0.000 0.505 391 L N 0.106 121.152 121.223 -0.295 0.000 2.445 391 L HA 0.172 4.512 4.340 -0.000 0.000 0.207 391 L C 0.813 177.532 176.870 -0.252 0.000 1.053 391 L CA -0.113 54.409 54.840 -0.530 0.000 0.841 391 L CB 0.168 41.512 42.059 -1.193 0.000 1.074 391 L HN 0.044 nan 8.230 nan 0.000 0.479 392 L N 1.153 122.267 121.223 -0.182 0.000 2.578 392 L HA 0.021 4.361 4.340 -0.000 0.000 0.279 392 L C 1.319 178.230 176.870 0.070 0.000 1.227 392 L CA 1.113 55.946 54.840 -0.011 0.000 0.900 392 L CB 0.191 42.229 42.059 -0.035 0.000 1.144 392 L HN 0.472 nan 8.230 nan 0.000 0.496 393 G N 2.288 111.167 108.800 0.132 0.000 2.217 393 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.246 393 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.246 393 G C 0.319 175.302 174.900 0.138 0.000 0.990 393 G CA -0.128 45.039 45.100 0.111 0.000 0.627 393 G HN 0.527 nan 8.290 nan 0.000 0.522 394 K N 0.565 121.103 120.400 0.231 0.000 2.118 394 K HA 0.400 4.720 4.320 -0.000 0.000 0.254 394 K C -0.105 176.693 176.600 0.330 0.000 0.961 394 K CA -0.850 55.587 56.287 0.251 0.000 0.876 394 K CB 0.808 33.506 32.500 0.330 0.000 1.077 394 K HN 0.117 nan 8.250 nan 0.000 0.440 395 N N 2.526 121.323 118.700 0.162 0.000 2.520 395 N HA -0.007 4.732 4.740 -0.000 0.000 0.273 395 N C 0.978 176.572 175.510 0.140 0.000 1.155 395 N CA 0.207 53.291 53.050 0.055 0.000 0.967 395 N CB 0.783 39.233 38.487 -0.061 0.000 1.092 395 N HN 0.642 nan 8.380 nan 0.000 0.457 396 I N 3.772 124.299 120.570 -0.072 0.000 2.300 396 I HA -0.294 3.876 4.170 -0.000 0.000 0.252 396 I C 1.578 177.695 176.117 -0.000 0.000 1.119 396 I CA 1.132 62.431 61.300 -0.002 0.000 1.384 396 I CB 0.287 38.016 38.000 -0.451 0.000 1.062 396 I HN 0.388 nan 8.210 nan 0.000 0.426 397 V N 0.794 120.596 119.914 -0.186 0.000 2.720 397 V HA -0.262 3.858 4.120 -0.000 0.000 0.256 397 V C 2.128 178.151 176.094 -0.119 0.000 1.082 397 V CA 1.835 64.024 62.300 -0.186 0.000 1.101 397 V CB -0.758 30.939 31.823 -0.211 0.000 0.693 397 V HN 0.488 nan 8.190 nan 0.000 0.479 398 E N -0.431 119.688 120.200 -0.135 0.000 2.265 398 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 398 E C 1.536 177.819 176.600 -0.528 0.000 0.996 398 E CA 1.197 57.399 56.400 -0.330 0.000 0.832 398 E CB -0.099 29.344 29.700 -0.429 0.000 0.756 398 E HN 0.698 nan 8.360 nan 0.000 0.491 399 F N -0.679 119.181 119.950 -0.149 0.000 2.695 399 F HA 0.156 4.683 4.527 0.000 0.000 0.303 399 F C 0.855 176.608 175.800 -0.079 0.000 1.091 399 F CA -0.494 57.328 58.000 -0.297 0.000 1.300 399 F CB 0.495 38.946 39.000 -0.915 0.000 1.071 399 F HN -0.036 nan 8.300 nan 0.000 0.578 400 C N 1.079 120.476 119.300 0.162 0.000 2.358 400 C HA 0.329 4.789 4.460 -0.000 0.000 0.342 400 C C 0.601 175.678 174.990 0.146 0.000 1.234 400 C CA -0.730 58.440 59.018 0.254 0.000 1.969 400 C CB -0.179 27.573 27.740 0.019 0.000 2.346 400 C HN 0.396 nan 8.230 nan 0.000 0.525 401 H N 5.840 124.755 119.070 -0.259 0.000 3.064 401 H HA 0.081 4.637 4.556 0.000 0.000 0.329 401 H C -1.486 173.633 175.328 -0.348 0.000 1.020 401 H CA -0.210 55.320 56.048 -0.864 0.000 1.402 401 H CB 1.177 30.218 29.762 -1.202 0.000 1.379 401 H HN 0.537 nan 8.280 nan 0.000 0.594 402 P HA -0.163 nan 4.420 nan 0.000 0.217 402 P C 0.960 178.281 177.300 0.034 0.000 1.151 402 P CA 1.615 64.653 63.100 -0.104 0.000 0.849 402 P CB 0.222 31.831 31.700 -0.152 0.000 0.787 403 E N -0.991 119.338 120.200 0.215 0.000 2.208 403 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 403 E C 1.048 177.665 176.600 0.030 0.000 0.988 403 E CA 0.831 57.283 56.400 0.087 0.000 0.828 403 E CB -0.283 29.422 29.700 0.009 0.000 0.763 403 E HN 0.328 nan 8.360 nan 0.000 0.478 404 D N 0.071 120.487 120.400 0.026 0.000 2.367 404 D HA -0.023 4.617 4.640 -0.000 0.000 0.207 404 D C 1.560 177.858 176.300 -0.003 0.000 1.034 404 D CA 0.251 54.272 54.000 0.034 0.000 0.861 404 D CB 0.112 40.966 40.800 0.090 0.000 0.943 404 D HN 0.181 nan 8.370 nan 0.000 0.515 405 Q N 0.409 120.193 119.800 -0.026 0.000 2.061 405 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 405 Q C 1.955 177.915 176.000 -0.067 0.000 0.984 405 Q CA 1.322 57.083 55.803 -0.070 0.000 0.846 405 Q CB -0.010 28.689 28.738 -0.066 0.000 0.902 405 Q HN 0.087 nan 8.270 nan 0.000 0.421 406 Q N 0.758 120.537 119.800 -0.035 0.000 2.119 406 Q HA -0.136 4.204 4.340 -0.000 0.000 0.201 406 Q C 1.832 177.823 176.000 -0.015 0.000 0.972 406 Q CA 0.979 56.766 55.803 -0.026 0.000 0.847 406 Q CB -0.293 28.438 28.738 -0.012 0.000 0.903 406 Q HN 0.332 nan 8.270 nan 0.000 0.433 407 L N -0.301 120.921 121.223 -0.002 0.000 2.042 407 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 407 L C 1.991 178.866 176.870 0.008 0.000 1.076 407 L CA 1.578 56.428 54.840 0.018 0.000 0.749 407 L CB -0.793 41.294 42.059 0.047 0.000 0.893 407 L HN 0.408 nan 8.230 nan 0.000 0.432 408 L N -0.441 120.753 121.223 -0.049 0.000 2.056 408 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 408 L C 2.687 179.556 176.870 -0.002 0.000 1.078 408 L CA 1.625 56.413 54.840 -0.087 0.000 0.749 408 L CB -0.649 41.205 42.059 -0.342 0.000 0.901 408 L HN 0.245 nan 8.230 nan 0.000 0.433 409 R N -0.438 120.024 120.500 -0.064 0.000 2.091 409 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 409 R C 1.806 178.132 176.300 0.043 0.000 1.136 409 R CA 1.594 57.671 56.100 -0.039 0.000 0.959 409 R CB -0.590 29.675 30.300 -0.058 0.000 0.856 409 R HN 0.451 nan 8.270 nan 0.000 0.437 410 D N -0.072 120.348 120.400 0.033 0.000 2.224 410 D HA -0.033 4.607 4.640 -0.000 0.000 0.205 410 D C 1.842 178.172 176.300 0.050 0.000 0.965 410 D CA 0.938 54.960 54.000 0.037 0.000 0.852 410 D CB 0.006 40.819 40.800 0.021 0.000 0.947 410 D HN 0.058 nan 8.370 nan 0.000 0.494 411 S N 0.281 116.023 115.700 0.071 0.000 2.355 411 S HA -0.093 4.377 4.470 -0.000 0.000 0.222 411 S C 1.748 176.347 174.600 -0.001 0.000 1.031 411 S CA 0.552 58.776 58.200 0.040 0.000 0.993 411 S CB -0.287 62.945 63.200 0.054 0.000 0.859 411 S HN 0.162 nan 8.310 nan 0.000 0.453 412 F N 2.038 121.939 119.950 -0.082 0.000 2.171 412 F HA -0.109 4.419 4.527 0.000 0.000 0.300 412 F C 2.624 178.396 175.800 -0.046 0.000 1.090 412 F CA 1.096 59.047 58.000 -0.082 0.000 1.293 412 F CB -0.603 38.327 39.000 -0.116 0.000 1.013 412 F HN 0.217 nan 8.300 nan 0.000 0.486 413 Q N -0.645 119.225 119.800 0.117 0.000 2.084 413 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 413 Q C 2.248 178.260 176.000 0.020 0.000 0.978 413 Q CA 1.651 57.489 55.803 0.059 0.000 0.844 413 Q CB -0.276 28.488 28.738 0.043 0.000 0.898 413 Q HN 0.487 nan 8.270 nan 0.000 0.426 414 Q N -0.143 119.660 119.800 0.004 0.000 2.212 414 Q HA -0.060 4.280 4.340 -0.000 0.000 0.199 414 Q C 2.063 178.046 176.000 -0.029 0.000 0.950 414 Q CA 0.438 56.235 55.803 -0.010 0.000 0.863 414 Q CB 0.221 28.955 28.738 -0.007 0.000 0.944 414 Q HN 0.251 nan 8.270 nan 0.000 0.465 415 V N 0.857 120.733 119.914 -0.064 0.000 2.568 415 V HA -0.190 3.930 4.120 -0.000 0.000 0.253 415 V C 2.142 178.209 176.094 -0.046 0.000 1.072 415 V CA 1.840 64.093 62.300 -0.079 0.000 1.084 415 V CB -0.202 31.517 31.823 -0.174 0.000 0.676 415 V HN 0.516 nan 8.190 nan 0.000 0.469 416 V N -2.182 117.710 119.914 -0.038 0.000 2.970 416 V HA -0.063 4.057 4.120 -0.000 0.000 0.260 416 V C 2.086 178.170 176.094 -0.017 0.000 1.100 416 V CA 1.860 64.146 62.300 -0.022 0.000 1.122 416 V CB -0.929 30.889 31.823 -0.009 0.000 0.721 416 V HN 0.582 nan 8.190 nan 0.000 0.483 417 K N 0.377 120.769 120.400 -0.014 0.000 2.379 417 K HA 0.380 4.700 4.320 -0.000 0.000 0.194 417 K C 1.337 177.930 176.600 -0.012 0.000 1.031 417 K CA 0.336 56.616 56.287 -0.012 0.000 1.037 417 K CB 0.104 32.599 32.500 -0.008 0.000 0.824 417 K HN 0.438 nan 8.250 nan 0.000 0.516 418 L N 1.348 122.565 121.223 -0.011 0.000 2.728 418 L HA 0.137 4.477 4.340 -0.000 0.000 0.235 418 L C -0.362 176.504 176.870 -0.006 0.000 1.197 418 L CA -0.173 54.663 54.840 -0.007 0.000 0.992 418 L CB -0.147 41.909 42.059 -0.005 0.000 1.263 418 L HN 0.090 nan 8.230 nan 0.000 0.484 419 K N 0.166 120.560 120.400 -0.010 0.000 3.096 419 K HA -0.226 4.094 4.320 -0.000 0.000 0.266 419 K C 1.029 177.626 176.600 -0.005 0.000 1.043 419 K CA 0.723 57.001 56.287 -0.014 0.000 0.758 419 K CB -2.330 30.159 32.500 -0.019 0.000 1.260 419 K HN 0.665 nan 8.250 nan 0.000 0.481 420 G N -0.212 108.598 108.800 0.017 0.000 2.168 420 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.263 420 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.263 420 G C 0.207 175.137 174.900 0.051 0.000 0.977 420 G CA 0.961 46.097 45.100 0.060 0.000 0.659 420 G HN 0.536 nan 8.290 nan 0.000 0.533 421 Q N -0.467 119.345 119.800 0.021 0.000 2.417 421 Q HA 0.533 4.873 4.340 -0.000 0.000 0.241 421 Q C 0.542 176.568 176.000 0.043 0.000 1.008 421 Q CA -0.504 55.299 55.803 0.000 0.000 0.901 421 Q CB 1.529 30.263 28.738 -0.007 0.000 1.259 421 Q HN 0.166 nan 8.270 nan 0.000 0.489 422 V N 2.285 122.214 119.914 0.026 0.000 2.555 422 V HA 0.139 4.259 4.120 -0.000 0.000 0.286 422 V C -0.172 175.948 176.094 0.044 0.000 1.044 422 V CA -0.137 62.210 62.300 0.078 0.000 1.026 422 V CB 0.553 32.407 31.823 0.053 0.000 0.981 422 V HN 0.530 nan 8.190 nan 0.000 0.480 423 L N 4.927 126.172 121.223 0.037 0.000 2.322 423 L HA 0.626 4.966 4.340 -0.000 0.000 0.281 423 L C 0.030 176.907 176.870 0.012 0.000 1.014 423 L CA 0.253 55.096 54.840 0.005 0.000 0.815 423 L CB 1.813 43.853 42.059 -0.032 0.000 1.247 423 L HN 0.681 nan 8.230 nan 0.000 0.421 424 S N 3.249 118.966 115.700 0.029 0.000 2.578 424 S HA 0.763 5.233 4.470 -0.000 0.000 0.301 424 S C -1.122 173.523 174.600 0.076 0.000 1.091 424 S CA -0.551 57.682 58.200 0.054 0.000 1.032 424 S CB 2.183 65.416 63.200 0.056 0.000 1.064 424 S HN 0.514 nan 8.310 nan 0.000 0.508 425 V N 3.191 123.184 119.914 0.132 0.000 2.932 425 V HA 0.593 4.713 4.120 -0.000 0.000 0.307 425 V C -1.358 174.914 176.094 0.297 0.000 1.147 425 V CA -0.712 61.704 62.300 0.192 0.000 0.951 425 V CB 2.092 34.031 31.823 0.193 0.000 1.031 425 V HN 0.957 nan 8.190 nan 0.000 0.426 426 M N 7.266 127.043 119.600 0.296 0.000 2.300 426 M HA 0.820 5.300 4.480 -0.000 0.000 0.348 426 M C -1.230 175.418 176.300 0.580 0.000 1.151 426 M CA -0.348 55.172 55.300 0.368 0.000 1.046 426 M CB 1.271 34.001 32.600 0.216 0.000 1.647 426 M HN 0.748 nan 8.290 nan 0.000 0.451 427 F N 0.865 121.059 119.950 0.406 0.000 2.713 427 F HA 0.635 5.162 4.527 -0.000 0.000 0.311 427 F C -1.754 174.103 175.800 0.095 0.000 1.141 427 F CA -1.350 56.802 58.000 0.253 0.000 0.939 427 F CB 1.231 40.332 39.000 0.167 0.000 1.325 427 F HN 0.394 nan 8.300 nan 0.000 0.453 428 R N 1.882 122.268 120.500 -0.190 0.000 2.221 428 R HA 0.462 4.802 4.340 -0.000 0.000 0.327 428 R C -1.734 174.724 176.300 0.264 0.000 1.033 428 R CA -0.486 55.403 56.100 -0.352 0.000 0.887 428 R CB 1.152 30.981 30.300 -0.785 0.000 1.057 428 R HN 0.700 nan 8.270 nan 0.000 0.455 429 F N 2.629 122.687 119.950 0.180 0.000 2.427 429 F HA 0.335 4.862 4.527 0.000 0.000 0.346 429 F C 0.402 176.499 175.800 0.494 0.000 1.120 429 F CA -0.918 57.339 58.000 0.428 0.000 1.033 429 F CB 0.989 40.087 39.000 0.164 0.000 1.126 429 F HN 0.266 nan 8.300 nan 0.000 0.462 430 R N 4.779 125.615 120.500 0.560 0.000 2.296 430 R HA 0.187 4.527 4.340 -0.000 0.000 0.323 430 R C 0.058 176.652 176.300 0.490 0.000 1.067 430 R CA -0.133 56.022 56.100 0.092 0.000 0.946 430 R CB 0.500 30.636 30.300 -0.273 0.000 0.991 430 R HN 0.845 nan 8.270 nan 0.000 0.448 431 S N 3.013 118.857 115.700 0.241 0.000 2.617 431 S HA 0.029 4.499 4.470 -0.000 0.000 0.259 431 S C 1.123 175.621 174.600 -0.170 0.000 1.301 431 S CA -0.559 57.714 58.200 0.122 0.000 0.984 431 S CB 1.306 64.491 63.200 -0.025 0.000 0.954 431 S HN 0.693 nan 8.310 nan 0.000 0.572 432 K N 1.058 121.070 120.400 -0.647 0.000 2.211 432 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 432 K C 1.406 177.819 176.600 -0.312 0.000 1.047 432 K CA 1.725 57.559 56.287 -0.755 0.000 0.935 432 K CB -0.737 31.292 32.500 -0.785 0.000 0.728 432 K HN 0.681 nan 8.250 nan 0.000 0.452 433 N N 0.870 119.433 118.700 -0.228 0.000 2.434 433 N HA -0.012 4.728 4.740 -0.000 0.000 0.196 433 N C -0.754 174.666 175.510 -0.150 0.000 1.183 433 N CA 0.281 53.238 53.050 -0.155 0.000 0.849 433 N CB 0.070 38.483 38.487 -0.124 0.000 0.992 433 N HN 0.230 nan 8.380 nan 0.000 0.460 434 Q N -1.109 118.587 119.800 -0.173 0.000 2.494 434 Q HA -0.227 4.113 4.340 -0.000 0.000 0.266 434 Q C -1.047 174.739 176.000 -0.356 0.000 1.053 434 Q CA 0.914 56.569 55.803 -0.247 0.000 1.029 434 Q CB -1.744 26.875 28.738 -0.198 0.000 1.423 434 Q HN 0.591 nan 8.270 nan 0.000 0.516 435 E N -0.513 119.523 120.200 -0.273 0.000 2.191 435 E HA 0.306 4.656 4.350 -0.000 0.000 0.274 435 E C -0.718 175.758 176.600 -0.208 0.000 0.948 435 E CA -0.685 55.572 56.400 -0.238 0.000 0.802 435 E CB 0.740 30.389 29.700 -0.085 0.000 1.137 435 E HN 0.127 nan 8.360 nan 0.000 0.397 436 W N 3.487 124.808 121.300 0.036 0.000 2.437 436 W HA 0.236 4.896 4.660 -0.000 0.000 0.312 436 W C -0.397 176.084 176.519 -0.064 0.000 1.242 436 W CA -0.525 56.818 57.345 -0.002 0.000 1.340 436 W CB 0.363 29.799 29.460 -0.039 0.000 1.327 436 W HN 0.162 nan 8.180 nan 0.000 0.476 437 L N 3.280 124.642 121.223 0.231 0.000 2.307 437 L HA 0.422 4.762 4.340 -0.000 0.000 0.284 437 L C -0.309 176.583 176.870 0.037 0.000 1.023 437 L CA -1.021 53.893 54.840 0.124 0.000 0.810 437 L CB 0.874 43.007 42.059 0.124 0.000 1.231 437 L HN 0.387 nan 8.230 nan 0.000 0.423 438 W N 4.374 125.724 121.300 0.083 0.000 2.368 438 W HA 0.287 4.947 4.660 0.000 0.000 0.316 438 W C 0.036 176.516 176.519 -0.065 0.000 1.375 438 W CA -0.321 57.026 57.345 0.003 0.000 1.261 438 W CB 0.644 30.109 29.460 0.008 0.000 1.298 438 W HN 0.193 nan 8.180 nan 0.000 0.539 439 M N 3.996 123.635 119.600 0.065 0.000 2.456 439 M HA 0.384 4.864 4.480 -0.000 0.000 0.324 439 M C -0.435 175.872 176.300 0.012 0.000 1.124 439 M CA -1.184 54.063 55.300 -0.088 0.000 0.959 439 M CB 2.075 34.433 32.600 -0.404 0.000 1.692 439 M HN 0.401 nan 8.290 nan 0.000 0.444 440 R N 0.991 121.526 120.500 0.059 0.000 2.310 440 R HA 0.541 4.881 4.340 -0.000 0.000 0.324 440 R C -1.147 175.221 176.300 0.113 0.000 0.955 440 R CA -0.051 56.115 56.100 0.109 0.000 0.830 440 R CB 0.991 31.336 30.300 0.075 0.000 1.154 440 R HN 0.694 nan 8.270 nan 0.000 0.458 441 T N 2.678 117.355 114.554 0.205 0.000 2.758 441 T HA 0.270 4.620 4.350 -0.000 0.000 0.285 441 T C -0.635 174.135 174.700 0.117 0.000 0.981 441 T CA -0.278 61.934 62.100 0.187 0.000 0.965 441 T CB 1.389 70.476 68.868 0.365 0.000 0.927 441 T HN 0.445 nan 8.240 nan 0.000 0.448 442 S N 2.764 118.510 115.700 0.077 0.000 2.429 442 S HA 0.588 5.058 4.470 -0.000 0.000 0.302 442 S C -0.075 174.568 174.600 0.071 0.000 1.115 442 S CA -0.719 57.529 58.200 0.080 0.000 1.095 442 S CB 0.980 64.238 63.200 0.096 0.000 0.987 442 S HN 0.631 nan 8.310 nan 0.000 0.474 443 S N 2.631 118.351 115.700 0.032 0.000 2.566 443 S HA 0.914 5.384 4.470 -0.000 0.000 0.298 443 S C -0.829 173.825 174.600 0.089 0.000 1.083 443 S CA -0.776 57.377 58.200 -0.079 0.000 0.978 443 S CB 0.923 63.943 63.200 -0.301 0.000 1.073 443 S HN 0.667 nan 8.310 nan 0.000 0.491 444 F N -1.419 118.495 119.950 -0.061 0.000 2.693 444 F HA 0.678 5.205 4.527 0.000 0.000 0.309 444 F C -0.314 175.478 175.800 -0.015 0.000 1.129 444 F CA -1.142 56.835 58.000 -0.039 0.000 0.948 444 F CB 0.440 39.436 39.000 -0.007 0.000 1.315 444 F HN 0.516 nan 8.300 nan 0.000 0.447 445 T N -0.281 114.359 114.554 0.143 0.000 2.913 445 T HA 0.685 5.035 4.350 -0.000 0.000 0.287 445 T C -1.209 173.581 174.700 0.150 0.000 1.008 445 T CA -0.349 61.771 62.100 0.033 0.000 1.067 445 T CB 1.736 70.596 68.868 -0.013 0.000 0.996 445 T HN 0.792 nan 8.240 nan 0.000 0.513 446 F N 1.958 121.753 119.950 -0.258 0.000 2.578 446 F HA 0.581 5.108 4.527 -0.000 0.000 0.311 446 F C -1.460 174.037 175.800 -0.505 0.000 1.094 446 F CA -0.761 57.059 58.000 -0.301 0.000 0.923 446 F CB 2.259 41.087 39.000 -0.287 0.000 1.230 446 F HN 0.893 nan 8.300 nan 0.000 0.450 447 Q N 3.619 122.708 119.800 -1.185 0.000 2.340 447 Q HA 0.333 4.673 4.340 -0.000 0.000 0.276 447 Q C -1.733 173.567 176.000 -1.166 0.000 1.048 447 Q CA -0.990 54.256 55.803 -0.929 0.000 0.832 447 Q CB 1.420 29.903 28.738 -0.425 0.000 1.373 447 Q HN 0.586 nan 8.270 nan 0.000 0.409 448 N N 3.328 121.673 118.700 -0.591 0.000 2.438 448 N HA 0.079 4.819 4.740 -0.000 0.000 0.267 448 N C -1.553 173.869 175.510 -0.147 0.000 1.222 448 N CA -1.337 51.590 53.050 -0.204 0.000 0.930 448 N CB 0.935 39.511 38.487 0.148 0.000 1.083 448 N HN 0.576 nan 8.380 nan 0.000 0.476 449 P HA -0.109 nan 4.420 nan 0.000 0.226 449 P C 0.513 177.700 177.300 -0.188 0.000 1.153 449 P CA 1.110 64.097 63.100 -0.188 0.000 0.777 449 P CB -0.034 31.536 31.700 -0.216 0.000 0.794 450 Y N 0.587 120.869 120.300 -0.031 0.000 2.578 450 Y HA 0.019 4.569 4.550 -0.000 0.000 0.297 450 Y C 1.683 177.576 175.900 -0.012 0.000 1.176 450 Y CA 0.384 58.478 58.100 -0.010 0.000 1.315 450 Y CB -0.146 38.322 38.460 0.012 0.000 1.031 450 Y HN 0.075 nan 8.280 nan 0.000 0.524 451 S N -2.046 113.700 115.700 0.077 0.000 2.667 451 S HA 0.355 4.825 4.470 -0.000 0.000 0.292 451 S C -0.521 174.077 174.600 -0.003 0.000 1.126 451 S CA -0.853 57.377 58.200 0.050 0.000 0.881 451 S CB 2.057 65.296 63.200 0.065 0.000 1.132 451 S HN 0.028 nan 8.310 nan 0.000 0.492 452 D N 0.626 121.028 120.400 0.004 0.000 2.643 452 D HA 0.172 4.812 4.640 -0.000 0.000 0.244 452 D C 0.332 176.632 176.300 -0.000 0.000 1.257 452 D CA -0.441 53.552 54.000 -0.012 0.000 0.831 452 D CB -0.022 40.773 40.800 -0.008 0.000 1.043 452 D HN 0.712 nan 8.370 nan 0.000 0.488 453 E N -0.004 120.204 120.200 0.012 0.000 2.436 453 E HA -0.086 4.264 4.350 -0.000 0.000 0.262 453 E C 0.159 176.773 176.600 0.024 0.000 1.063 453 E CA -0.402 56.022 56.400 0.039 0.000 0.944 453 E CB 1.031 30.779 29.700 0.080 0.000 0.950 453 E HN 0.241 nan 8.360 nan 0.000 0.444 454 I N 1.920 122.522 120.570 0.053 0.000 2.648 454 I HA -0.053 4.117 4.170 -0.000 0.000 0.284 454 I C 0.543 176.691 176.117 0.052 0.000 1.153 454 I CA 0.126 61.454 61.300 0.047 0.000 1.426 454 I CB 0.428 38.468 38.000 0.068 0.000 1.381 454 I HN 0.645 nan 8.210 nan 0.000 0.571 455 E N 5.913 126.103 120.200 -0.018 0.000 2.467 455 E HA 0.001 4.351 4.350 -0.000 0.000 0.264 455 E C -1.341 175.280 176.600 0.035 0.000 1.020 455 E CA 0.636 56.980 56.400 -0.095 0.000 0.945 455 E CB 0.541 30.188 29.700 -0.088 0.000 0.942 455 E HN 0.492 nan 8.360 nan 0.000 0.449 456 Y N -0.215 120.136 120.300 0.085 0.000 2.686 456 Y HA 0.702 5.252 4.550 -0.000 0.000 0.330 456 Y C -0.489 175.451 175.900 0.066 0.000 1.082 456 Y CA -1.321 56.835 58.100 0.094 0.000 1.158 456 Y CB 0.833 39.360 38.460 0.112 0.000 1.333 456 Y HN 0.204 nan 8.280 nan 0.000 0.519 457 I N 2.161 122.915 120.570 0.306 0.000 2.433 457 I HA 0.391 4.561 4.170 -0.000 0.000 0.292 457 I C -1.020 175.151 176.117 0.089 0.000 1.001 457 I CA -0.663 60.679 61.300 0.071 0.000 1.119 457 I CB 1.795 39.784 38.000 -0.018 0.000 1.289 457 I HN 0.476 nan 8.210 nan 0.000 0.438 458 I N 5.406 125.830 120.570 -0.243 0.000 2.377 458 I HA 0.386 4.556 4.170 -0.000 0.000 0.293 458 I C -0.664 175.240 176.117 -0.356 0.000 0.987 458 I CA -0.310 60.812 61.300 -0.298 0.000 1.185 458 I CB 1.442 39.119 38.000 -0.537 0.000 1.341 458 I HN 0.509 nan 8.210 nan 0.000 0.455 459 C N 3.693 122.959 119.300 -0.058 0.000 2.507 459 C HA 0.624 5.084 4.460 -0.000 0.000 0.319 459 C C 0.271 175.265 174.990 0.006 0.000 1.208 459 C CA -0.488 58.519 59.018 -0.018 0.000 1.619 459 C CB 1.616 29.398 27.740 0.071 0.000 2.230 459 C HN 0.683 nan 8.230 nan 0.000 0.492 460 T N 3.728 118.288 114.554 0.009 0.000 2.797 460 T HA 0.397 4.747 4.350 -0.000 0.000 0.279 460 T C -0.467 174.183 174.700 -0.082 0.000 0.991 460 T CA -0.410 61.675 62.100 -0.025 0.000 0.979 460 T CB 0.443 69.338 68.868 0.045 0.000 0.943 460 T HN 0.626 nan 8.240 nan 0.000 0.444 461 N N 2.599 121.148 118.700 -0.252 0.000 2.483 461 N HA 0.379 5.119 4.740 -0.000 0.000 0.267 461 N C -0.990 174.412 175.510 -0.180 0.000 0.998 461 N CA -0.464 52.424 53.050 -0.271 0.000 0.918 461 N CB 2.024 40.108 38.487 -0.672 0.000 1.215 461 N HN 0.445 nan 8.380 nan 0.000 0.500 462 T N 0.707 115.229 114.554 -0.053 0.000 2.829 462 T HA 0.258 4.608 4.350 -0.000 0.000 0.280 462 T C 0.187 174.895 174.700 0.015 0.000 0.999 462 T CA -0.704 61.395 62.100 -0.003 0.000 0.983 462 T CB 1.526 70.403 68.868 0.016 0.000 0.968 462 T HN 0.351 nan 8.240 nan 0.000 0.446 463 N N 2.517 121.235 118.700 0.030 0.000 2.452 463 N HA 0.365 5.105 4.740 -0.000 0.000 0.266 463 N C -0.164 175.385 175.510 0.065 0.000 1.175 463 N CA -0.359 52.721 53.050 0.050 0.000 0.945 463 N CB 0.445 38.959 38.487 0.045 0.000 1.063 463 N HN 0.460 nan 8.380 nan 0.000 0.472 464 V N 0.636 120.608 119.914 0.096 0.000 3.126 464 V HA 0.569 4.689 4.120 -0.000 0.000 0.314 464 V C -0.598 175.545 176.094 0.082 0.000 1.138 464 V CA -1.142 61.198 62.300 0.068 0.000 1.034 464 V CB 1.699 33.545 31.823 0.039 0.000 1.075 464 V HN 0.458 nan 8.190 nan 0.000 0.442 465 K N 1.744 122.153 120.400 0.014 0.000 2.205 465 K HA 0.392 4.712 4.320 -0.000 0.000 0.279 465 K C -0.606 175.883 176.600 -0.185 0.000 1.027 465 K CA -0.269 56.002 56.287 -0.026 0.000 0.932 465 K CB 0.666 33.152 32.500 -0.023 0.000 1.032 465 K HN 0.740 nan 8.250 nan 0.000 0.466 466 N N 1.597 120.093 118.700 -0.339 0.000 2.645 466 N HA 0.119 4.859 4.740 -0.000 0.000 0.233 466 N C -1.355 173.992 175.510 -0.271 0.000 1.058 466 N CA 0.061 52.766 53.050 -0.576 0.000 0.942 466 N CB 0.530 38.224 38.487 -1.321 0.000 1.210 466 N HN 0.413 nan 8.380 nan 0.000 0.512 467 S N 0.000 115.588 115.700 -0.187 0.000 2.498 467 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 467 S CA 0.000 58.139 58.200 -0.101 0.000 1.107 467 S CB 0.000 63.163 63.200 -0.062 0.000 0.593 467 S HN 0.000 nan 8.310 nan 0.000 0.517