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 1w1h_1_A DATA FIRST_RESID 410 DATA SEQUENCE SNIEQYIHDL DSNSFELDLQ FSEDEKRLLL EKQAGGNPWH QFVENNLILK DATA SEQUENCE MGPVDKRKGL FARRRQLLLT EGPHLYYVDP VNKVLKGEIP WSQELRPEAK DATA SEQUENCE NFKTFFVHTP NRTYYLMDPS GNAHKWCRKI QEVWRQRYQS HPDAAVQ 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 410 S HA 0.000 nan 4.470 nan 0.000 0.327 410 S C 0.000 174.596 174.600 -0.007 0.000 1.055 410 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 410 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 411 N N 2.546 121.226 118.700 -0.032 0.000 2.419 411 N HA 0.241 4.982 4.740 0.001 0.000 0.264 411 N C 1.267 176.749 175.510 -0.046 0.000 1.031 411 N CA -0.658 52.368 53.050 -0.041 0.000 0.951 411 N CB 0.687 39.140 38.487 -0.058 0.000 1.101 411 N HN 0.642 nan 8.380 nan 0.000 0.488 412 I N 1.113 121.684 120.570 0.001 0.000 2.850 412 I HA -0.046 4.125 4.170 0.001 0.000 0.266 412 I C 1.461 177.579 176.117 0.002 0.000 1.257 412 I CA 0.900 62.248 61.300 0.080 0.000 1.465 412 I CB -0.309 37.734 38.000 0.072 0.000 1.091 412 I HN 0.311 nan 8.210 nan 0.000 0.467 413 E N 1.980 122.134 120.200 -0.077 0.000 2.233 413 E HA -0.297 4.053 4.350 0.001 0.000 0.199 413 E C 2.152 178.642 176.600 -0.183 0.000 1.004 413 E CA 1.821 58.148 56.400 -0.120 0.000 0.819 413 E CB -0.516 29.117 29.700 -0.110 0.000 0.738 413 E HN 0.907 nan 8.360 nan 0.000 0.478 414 Q N -0.742 118.903 119.800 -0.259 0.000 2.234 414 Q HA -0.179 4.161 4.340 0.001 0.000 0.206 414 Q C 1.163 176.922 176.000 -0.401 0.000 0.980 414 Q CA 1.409 56.987 55.803 -0.376 0.000 0.869 414 Q CB -0.453 27.980 28.738 -0.508 0.000 0.912 414 Q HN 0.358 nan 8.270 nan 0.000 0.436 415 Y N 0.600 120.852 120.300 -0.080 0.000 2.466 415 Y HA 0.356 4.907 4.550 0.001 0.000 0.272 415 Y C 0.534 176.389 175.900 -0.075 0.000 1.169 415 Y CA -0.358 57.742 58.100 0.000 0.000 1.285 415 Y CB 0.587 39.109 38.460 0.103 0.000 1.078 415 Y HN 0.018 nan 8.280 nan 0.000 0.523 416 I N 0.929 121.421 120.570 -0.129 0.000 2.354 416 I HA 0.180 4.351 4.170 0.001 0.000 0.292 416 I C -0.482 175.451 176.117 -0.305 0.000 0.989 416 I CA -0.462 60.761 61.300 -0.128 0.000 1.188 416 I CB 0.871 38.771 38.000 -0.166 0.000 1.342 416 I HN 0.067 nan 8.210 nan 0.000 0.457 417 H N 5.249 124.382 119.070 0.105 0.000 2.725 417 H HA 0.271 4.828 4.556 0.001 0.000 0.283 417 H C -1.035 174.364 175.328 0.118 0.000 1.110 417 H CA -0.675 55.423 56.048 0.084 0.000 1.289 417 H CB 1.039 30.844 29.762 0.071 0.000 1.400 417 H HN 0.493 nan 8.280 nan 0.000 0.493 418 D N 3.574 124.065 120.400 0.151 0.000 2.348 418 D HA 0.064 4.705 4.640 0.001 0.000 0.253 418 D C 1.305 177.687 176.300 0.136 0.000 1.161 418 D CA -0.150 53.946 54.000 0.160 0.000 0.876 418 D CB 2.182 43.037 40.800 0.091 0.000 1.160 418 D HN 0.514 nan 8.370 nan 0.000 0.459 419 L N 1.434 122.737 121.223 0.132 0.000 2.425 419 L HA 0.081 4.422 4.340 0.001 0.000 0.215 419 L C 0.396 177.317 176.870 0.086 0.000 1.065 419 L CA 0.284 55.176 54.840 0.087 0.000 0.842 419 L CB 0.085 42.171 42.059 0.045 0.000 1.033 419 L HN 0.454 nan 8.230 nan 0.000 0.474 420 D N -3.996 116.467 120.400 0.105 0.000 2.879 420 D HA -0.050 4.591 4.640 0.001 0.000 0.346 420 D C 0.547 176.924 176.300 0.128 0.000 1.390 420 D CA 0.115 54.177 54.000 0.103 0.000 0.838 420 D CB 0.257 41.114 40.800 0.095 0.000 1.416 420 D HN -0.189 nan 8.370 nan 0.000 0.493 421 S N -0.845 114.929 115.700 0.124 0.000 2.423 421 S HA -0.156 4.314 4.470 0.001 0.000 0.231 421 S C 0.621 175.337 174.600 0.192 0.000 1.014 421 S CA 1.399 59.682 58.200 0.139 0.000 0.965 421 S CB -1.057 62.214 63.200 0.118 0.000 0.785 421 S HN 0.639 nan 8.310 nan 0.000 0.495 422 N N -0.176 118.644 118.700 0.201 0.000 2.291 422 N HA 0.260 5.001 4.740 0.001 0.000 0.244 422 N C -0.975 174.643 175.510 0.180 0.000 1.216 422 N CA -0.496 52.707 53.050 0.255 0.000 0.879 422 N CB 0.869 39.517 38.487 0.268 0.000 1.167 422 N HN 0.107 nan 8.380 nan 0.000 0.515 423 S N 0.935 116.740 115.700 0.175 0.000 2.614 423 S HA 0.578 5.048 4.470 0.001 0.000 0.275 423 S C -1.249 173.439 174.600 0.147 0.000 1.161 423 S CA -0.791 57.453 58.200 0.073 0.000 0.969 423 S CB 1.033 64.267 63.200 0.056 0.000 1.059 423 S HN 0.425 nan 8.310 nan 0.000 0.482 424 F N 0.248 120.196 119.950 -0.002 0.000 2.711 424 F HA 0.869 5.397 4.527 0.001 0.000 0.313 424 F C -1.114 174.650 175.800 -0.060 0.000 1.141 424 F CA -1.062 56.935 58.000 -0.004 0.000 0.941 424 F CB 1.079 40.101 39.000 0.037 0.000 1.349 424 F HN 0.557 nan 8.300 nan 0.000 0.464 425 E N 1.663 121.998 120.200 0.225 0.000 2.367 425 E HA 0.676 5.027 4.350 0.001 0.000 0.273 425 E C -2.048 174.783 176.600 0.386 0.000 0.903 425 E CA -1.100 55.380 56.400 0.133 0.000 0.764 425 E CB 2.927 32.580 29.700 -0.079 0.000 1.252 425 E HN 0.771 nan 8.360 nan 0.000 0.446 426 L N 1.648 123.072 121.223 0.334 0.000 2.325 426 L HA 0.405 4.746 4.340 0.001 0.000 0.278 426 L C -0.417 176.661 176.870 0.346 0.000 1.023 426 L CA -1.251 53.814 54.840 0.376 0.000 0.811 426 L CB 1.365 43.642 42.059 0.364 0.000 1.249 426 L HN 0.557 nan 8.230 nan 0.000 0.431 427 D N 2.510 123.169 120.400 0.432 0.000 2.389 427 D HA 0.153 4.793 4.640 0.001 0.000 0.247 427 D C 0.727 177.206 176.300 0.298 0.000 1.128 427 D CA 0.103 54.312 54.000 0.349 0.000 0.884 427 D CB 1.748 42.814 40.800 0.444 0.000 1.194 427 D HN 0.377 nan 8.370 nan 0.000 0.441 428 L N 1.642 122.920 121.223 0.092 0.000 2.653 428 L HA 0.035 4.376 4.340 0.001 0.000 0.231 428 L C 0.742 177.279 176.870 -0.555 0.000 1.153 428 L CA 0.240 54.971 54.840 -0.182 0.000 0.933 428 L CB -0.041 41.948 42.059 -0.117 0.000 1.175 428 L HN 0.105 nan 8.230 nan 0.000 0.473 429 Q N 0.752 120.378 119.800 -0.290 0.000 2.296 429 Q HA 0.183 4.524 4.340 0.001 0.000 0.273 429 Q C -0.362 175.455 176.000 -0.305 0.000 0.900 429 Q CA -0.063 55.592 55.803 -0.246 0.000 0.993 429 Q CB -0.203 28.544 28.738 0.015 0.000 1.132 429 Q HN 0.317 nan 8.270 nan 0.000 0.439 430 F N -1.629 118.082 119.950 -0.398 0.000 2.378 430 F HA 0.707 5.234 4.527 0.001 0.000 0.325 430 F C 0.812 176.472 175.800 -0.233 0.000 1.097 430 F CA -1.688 55.958 58.000 -0.590 0.000 1.079 430 F CB 0.430 38.852 39.000 -0.962 0.000 1.240 430 F HN -0.060 nan 8.300 nan 0.000 0.519 431 S N -0.167 115.596 115.700 0.104 0.000 2.655 431 S HA 0.213 4.684 4.470 0.001 0.000 0.265 431 S C 0.919 175.608 174.600 0.149 0.000 1.240 431 S CA -0.020 58.233 58.200 0.088 0.000 0.986 431 S CB 1.282 64.529 63.200 0.078 0.000 0.985 431 S HN 0.810 nan 8.310 nan 0.000 0.562 432 E N 0.561 120.814 120.200 0.088 0.000 2.077 432 E HA -0.135 4.216 4.350 0.001 0.000 0.193 432 E C 1.216 177.849 176.600 0.054 0.000 0.989 432 E CA 1.771 58.219 56.400 0.080 0.000 0.800 432 E CB -0.450 29.276 29.700 0.044 0.000 0.746 432 E HN 0.697 nan 8.360 nan 0.000 0.452 433 D N 0.319 120.745 120.400 0.044 0.000 2.144 433 D HA -0.155 4.486 4.640 0.001 0.000 0.199 433 D C 1.656 177.967 176.300 0.018 0.000 0.984 433 D CA 1.137 55.153 54.000 0.028 0.000 0.834 433 D CB -0.118 40.701 40.800 0.032 0.000 0.955 433 D HN 0.413 nan 8.370 nan 0.000 0.465 434 E N 0.413 120.636 120.200 0.038 0.000 2.107 434 E HA -0.121 4.230 4.350 0.001 0.000 0.191 434 E C 1.981 178.492 176.600 -0.147 0.000 0.982 434 E CA 0.457 56.858 56.400 0.001 0.000 0.809 434 E CB 0.075 29.820 29.700 0.074 0.000 0.756 434 E HN 0.180 nan 8.360 nan 0.000 0.459 435 K N 1.558 121.885 120.400 -0.122 0.000 2.063 435 K HA -0.241 4.080 4.320 0.001 0.000 0.208 435 K C 2.242 178.752 176.600 -0.150 0.000 1.048 435 K CA 1.390 57.530 56.287 -0.244 0.000 0.928 435 K CB -0.034 32.472 32.500 0.011 0.000 0.713 435 K HN -0.079 nan 8.250 nan 0.000 0.442 436 R N 0.659 121.119 120.500 -0.066 0.000 2.096 436 R HA -0.137 4.204 4.340 0.001 0.000 0.240 436 R C 2.324 178.581 176.300 -0.071 0.000 1.139 436 R CA 1.740 57.810 56.100 -0.051 0.000 0.952 436 R CB -0.298 29.988 30.300 -0.024 0.000 0.854 436 R HN 0.252 nan 8.270 nan 0.000 0.436 437 L N 0.363 121.541 121.223 -0.075 0.000 2.141 437 L HA -0.152 4.189 4.340 0.001 0.000 0.209 437 L C 2.360 179.163 176.870 -0.110 0.000 1.094 437 L CA 0.857 55.651 54.840 -0.076 0.000 0.763 437 L CB -0.265 41.763 42.059 -0.051 0.000 0.908 437 L HN 0.283 nan 8.230 nan 0.000 0.437 438 L N -0.700 120.424 121.223 -0.164 0.000 2.056 438 L HA -0.224 4.117 4.340 0.001 0.000 0.207 438 L C 2.463 179.244 176.870 -0.149 0.000 1.078 438 L CA 1.152 55.873 54.840 -0.199 0.000 0.749 438 L CB -0.359 41.489 42.059 -0.351 0.000 0.901 438 L HN 0.235 nan 8.230 nan 0.000 0.433 439 L N -0.488 120.659 121.223 -0.126 0.000 2.083 439 L HA -0.232 4.108 4.340 0.001 0.000 0.209 439 L C 2.604 179.403 176.870 -0.118 0.000 1.083 439 L CA 1.232 56.021 54.840 -0.084 0.000 0.752 439 L CB -0.377 41.657 42.059 -0.042 0.000 0.899 439 L HN 0.343 nan 8.230 nan 0.000 0.433 440 E N 0.522 120.659 120.200 -0.106 0.000 2.051 440 E HA -0.304 4.047 4.350 0.001 0.000 0.192 440 E C 2.228 178.752 176.600 -0.127 0.000 0.991 440 E CA 1.493 57.828 56.400 -0.107 0.000 0.799 440 E CB 0.069 29.722 29.700 -0.078 0.000 0.748 440 E HN 0.284 nan 8.360 nan 0.000 0.449 441 K N 0.550 120.878 120.400 -0.120 0.000 2.057 441 K HA -0.262 4.058 4.320 0.001 0.000 0.207 441 K C 2.306 178.828 176.600 -0.131 0.000 1.049 441 K CA 1.756 57.971 56.287 -0.119 0.000 0.931 441 K CB -0.117 32.309 32.500 -0.125 0.000 0.714 441 K HN 0.126 nan 8.250 nan 0.000 0.440 442 Q N 0.011 119.727 119.800 -0.139 0.000 2.020 442 Q HA -0.180 4.160 4.340 0.001 0.000 0.202 442 Q C 1.951 177.759 176.000 -0.321 0.000 0.982 442 Q CA 1.813 57.539 55.803 -0.127 0.000 0.838 442 Q CB -0.262 28.453 28.738 -0.038 0.000 0.899 442 Q HN 0.437 nan 8.270 nan 0.000 0.423 443 A N 0.193 122.680 122.820 -0.555 0.000 1.933 443 A HA -0.080 4.240 4.320 0.001 0.000 0.218 443 A C 2.214 179.604 177.584 -0.325 0.000 1.175 443 A CA 1.580 53.132 52.037 -0.809 0.000 0.628 443 A CB -1.069 17.588 19.000 -0.571 0.000 0.814 443 A HN 0.613 nan 8.150 nan 0.000 0.444 444 G N -1.605 107.071 108.800 -0.206 0.000 2.464 444 G HA2 0.248 4.209 3.960 0.001 0.000 0.217 444 G HA3 0.248 4.209 3.960 0.001 0.000 0.217 444 G C 1.115 175.960 174.900 -0.091 0.000 1.138 444 G CA 1.236 46.264 45.100 -0.120 0.000 0.793 444 G HN 0.878 nan 8.290 nan 0.000 0.539 445 G N -0.892 107.855 108.800 -0.088 0.000 3.040 445 G HA2 0.079 4.040 3.960 0.001 0.000 0.214 445 G HA3 0.079 4.040 3.960 0.001 0.000 0.214 445 G C 0.083 174.976 174.900 -0.011 0.000 1.093 445 G CA -0.259 44.812 45.100 -0.048 0.000 0.931 445 G HN 0.239 nan 8.290 nan 0.000 0.632 446 N N 1.688 120.395 118.700 0.013 0.000 2.414 446 N HA 0.271 5.012 4.740 0.001 0.000 0.256 446 N C -1.542 174.021 175.510 0.088 0.000 1.029 446 N CA -1.940 51.182 53.050 0.121 0.000 0.948 446 N CB 2.523 41.144 38.487 0.224 0.000 1.102 446 N HN -0.086 nan 8.380 nan 0.000 0.496 447 P HA 0.026 nan 4.420 nan 0.000 0.237 447 P C 0.332 177.452 177.300 -0.300 0.000 1.178 447 P CA 0.710 63.669 63.100 -0.234 0.000 0.766 447 P CB -0.045 31.411 31.700 -0.406 0.000 0.876 448 W N -1.664 119.772 121.300 0.228 0.000 3.290 448 W HA 0.173 4.834 4.660 0.001 0.000 0.287 448 W C 2.384 179.031 176.519 0.214 0.000 1.288 448 W CA -0.262 57.288 57.345 0.343 0.000 1.725 448 W CB -1.080 28.573 29.460 0.321 0.000 1.103 448 W HN 0.150 nan 8.180 nan 0.000 0.670 449 H N 2.049 121.214 119.070 0.159 0.000 2.390 449 H HA -0.256 4.301 4.556 0.001 0.000 0.298 449 H C 1.939 177.215 175.328 -0.087 0.000 1.106 449 H CA 2.159 58.237 56.048 0.051 0.000 1.297 449 H CB 0.053 29.818 29.762 0.005 0.000 1.375 449 H HN 0.376 nan 8.280 nan 0.000 0.509 450 Q N -0.465 119.144 119.800 -0.319 0.000 2.364 450 Q HA -0.124 4.217 4.340 0.001 0.000 0.209 450 Q C 1.145 176.790 176.000 -0.591 0.000 0.977 450 Q CA 1.396 56.866 55.803 -0.555 0.000 0.885 450 Q CB -0.339 27.987 28.738 -0.686 0.000 0.941 450 Q HN 0.407 nan 8.270 nan 0.000 0.464 451 F N 0.895 120.759 119.950 -0.144 0.000 2.776 451 F HA 0.118 4.645 4.527 0.001 0.000 0.300 451 F C 1.515 176.996 175.800 -0.531 0.000 1.116 451 F CA -0.004 57.866 58.000 -0.217 0.000 1.375 451 F CB 0.719 39.680 39.000 -0.066 0.000 1.109 451 F HN 0.061 nan 8.300 nan 0.000 0.585 452 V N -3.140 116.536 119.914 -0.397 0.000 3.121 452 V HA 0.306 4.427 4.120 0.001 0.000 0.344 452 V C 0.273 176.136 176.094 -0.385 0.000 1.390 452 V CA -0.562 61.350 62.300 -0.647 0.000 1.177 452 V CB -0.769 30.920 31.823 -0.223 0.000 1.163 452 V HN 0.393 nan 8.190 nan 0.000 0.484 453 E N 1.490 121.493 120.200 -0.329 0.000 2.440 453 E HA -0.359 3.991 4.350 0.001 0.000 0.246 453 E C 0.597 177.122 176.600 -0.126 0.000 1.165 453 E CA 0.783 57.073 56.400 -0.183 0.000 0.726 453 E CB -2.053 27.581 29.700 -0.111 0.000 1.271 453 E HN 0.964 nan 8.360 nan 0.000 0.397 454 N N -1.626 116.951 118.700 -0.206 0.000 2.900 454 N HA -0.194 4.547 4.740 0.001 0.000 0.240 454 N C -0.354 175.193 175.510 0.062 0.000 0.953 454 N CA 0.835 53.837 53.050 -0.079 0.000 0.950 454 N CB -0.541 37.941 38.487 -0.007 0.000 1.102 454 N HN 0.330 nan 8.380 nan 0.000 0.593 455 N N 1.254 119.988 118.700 0.057 0.000 2.492 455 N HA 0.133 4.873 4.740 0.001 0.000 0.260 455 N C -0.079 175.533 175.510 0.170 0.000 1.215 455 N CA -0.161 52.968 53.050 0.132 0.000 0.923 455 N CB 0.630 39.232 38.487 0.192 0.000 1.092 455 N HN 0.167 nan 8.380 nan 0.000 0.448 456 L N 3.173 124.489 121.223 0.154 0.000 2.462 456 L HA 0.173 4.514 4.340 0.001 0.000 0.272 456 L C -0.087 176.903 176.870 0.199 0.000 1.166 456 L CA 0.243 55.175 54.840 0.154 0.000 0.880 456 L CB 0.004 42.125 42.059 0.102 0.000 1.142 456 L HN 0.402 nan 8.230 nan 0.000 0.473 457 I N 6.863 127.579 120.570 0.243 0.000 2.436 457 I HA 0.003 4.173 4.170 0.001 0.000 0.289 457 I C 0.929 177.207 176.117 0.269 0.000 1.083 457 I CA 0.105 61.562 61.300 0.262 0.000 1.372 457 I CB 0.624 38.814 38.000 0.317 0.000 1.408 457 I HN 0.746 nan 8.210 nan 0.000 0.516 458 L N 5.576 126.912 121.223 0.188 0.000 2.408 458 L HA 0.238 4.578 4.340 0.001 0.000 0.215 458 L C 0.756 177.658 176.870 0.055 0.000 1.081 458 L CA 0.452 55.403 54.840 0.184 0.000 0.840 458 L CB -0.108 42.049 42.059 0.163 0.000 1.002 458 L HN 0.519 nan 8.230 nan 0.000 0.468 459 K N 1.173 121.514 120.400 -0.098 0.000 2.557 459 K HA 0.524 4.844 4.320 0.001 0.000 0.257 459 K C -1.417 174.963 176.600 -0.367 0.000 0.933 459 K CA -0.486 55.563 56.287 -0.396 0.000 0.820 459 K CB 1.977 34.181 32.500 -0.493 0.000 1.330 459 K HN 0.020 nan 8.250 nan 0.000 0.432 460 M N 1.151 120.392 119.600 -0.597 0.000 2.531 460 M HA 0.857 5.338 4.480 0.001 0.000 0.286 460 M C -0.889 175.329 176.300 -0.136 0.000 1.232 460 M CA -0.502 54.665 55.300 -0.223 0.000 0.877 460 M CB 2.429 34.840 32.600 -0.314 0.000 1.726 460 M HN 0.654 nan 8.290 nan 0.000 0.463 461 G N 0.993 109.890 108.800 0.162 0.000 2.338 461 G HA2 0.539 4.500 3.960 0.001 0.000 0.295 461 G HA3 0.539 4.500 3.960 0.001 0.000 0.295 461 G C -3.656 171.345 174.900 0.168 0.000 1.461 461 G CA -0.865 44.339 45.100 0.172 0.000 0.817 461 G HN 0.558 nan 8.290 nan 0.000 0.556 462 P HA 0.488 nan 4.420 nan 0.000 0.279 462 P C -0.099 177.236 177.300 0.058 0.000 1.239 462 P CA -0.200 62.926 63.100 0.043 0.000 0.789 462 P CB 1.651 33.386 31.700 0.058 0.000 0.933 463 V N -0.989 118.903 119.914 -0.036 0.000 3.078 463 V HA 0.600 4.720 4.120 0.001 0.000 0.311 463 V C -0.945 175.097 176.094 -0.086 0.000 1.138 463 V CA -0.935 61.313 62.300 -0.087 0.000 1.007 463 V CB 2.511 34.190 31.823 -0.240 0.000 1.045 463 V HN 0.267 nan 8.190 nan 0.000 0.432 464 D N 2.407 122.756 120.400 -0.086 0.000 2.349 464 D HA 0.349 4.989 4.640 0.001 0.000 0.232 464 D C -0.601 175.636 176.300 -0.104 0.000 1.071 464 D CA -0.080 53.879 54.000 -0.068 0.000 0.832 464 D CB 2.125 42.907 40.800 -0.031 0.000 1.086 464 D HN 0.754 nan 8.370 nan 0.000 0.504 465 K N 2.971 123.303 120.400 -0.114 0.000 2.234 465 K HA 0.260 4.581 4.320 0.001 0.000 0.277 465 K C 0.028 176.566 176.600 -0.103 0.000 1.038 465 K CA -0.669 55.533 56.287 -0.142 0.000 0.888 465 K CB 1.100 33.478 32.500 -0.202 0.000 1.091 465 K HN 0.217 nan 8.250 nan 0.000 0.467 466 R N 3.371 123.808 120.500 -0.105 0.000 2.537 466 R HA 0.096 4.437 4.340 0.001 0.000 0.280 466 R C -0.420 175.796 176.300 -0.141 0.000 1.058 466 R CA 0.393 56.402 56.100 -0.151 0.000 1.057 466 R CB 0.647 30.776 30.300 -0.286 0.000 0.973 466 R HN 0.592 nan 8.270 nan 0.000 0.438 467 K N 1.138 121.460 120.400 -0.130 0.000 2.600 467 K HA 0.248 4.568 4.320 0.001 0.000 0.262 467 K C -0.239 176.284 176.600 -0.127 0.000 0.935 467 K CA 0.209 56.426 56.287 -0.115 0.000 0.866 467 K CB 1.354 33.810 32.500 -0.074 0.000 1.354 467 K HN 0.699 nan 8.250 nan 0.000 0.419 468 G N 2.462 111.177 108.800 -0.141 0.000 2.574 468 G HA2 -0.326 3.634 3.960 0.001 0.000 0.282 468 G HA3 -0.326 3.634 3.960 0.001 0.000 0.282 468 G C 0.518 175.248 174.900 -0.283 0.000 1.257 468 G CA 0.302 45.294 45.100 -0.181 0.000 0.956 468 G HN 0.521 nan 8.290 nan 0.000 0.560 469 L N -0.623 120.314 121.223 -0.478 0.000 2.341 469 L HA 0.343 4.684 4.340 0.001 0.000 0.214 469 L C 0.480 176.821 176.870 -0.882 0.000 1.115 469 L CA 0.660 55.011 54.840 -0.815 0.000 0.820 469 L CB -0.179 41.090 42.059 -1.317 0.000 0.944 469 L HN 0.261 nan 8.230 nan 0.000 0.452 470 F N -0.455 119.461 119.950 -0.057 0.000 2.569 470 F HA 0.619 5.146 4.527 0.001 0.000 0.312 470 F C 0.379 176.144 175.800 -0.058 0.000 1.109 470 F CA -1.555 56.414 58.000 -0.052 0.000 0.919 470 F CB 0.877 39.857 39.000 -0.034 0.000 1.211 470 F HN -0.283 nan 8.300 nan 0.000 0.446 471 A N 2.730 125.619 122.820 0.115 0.000 2.386 471 A HA 0.724 5.044 4.320 0.001 0.000 0.248 471 A C -0.029 177.580 177.584 0.041 0.000 1.082 471 A CA -0.592 51.460 52.037 0.024 0.000 0.789 471 A CB 0.351 19.346 19.000 -0.007 0.000 1.025 471 A HN 0.621 nan 8.150 nan 0.000 0.490 472 R N 0.769 121.273 120.500 0.006 0.000 2.393 472 R HA 0.377 4.717 4.340 0.001 0.000 0.310 472 R C -0.337 175.961 176.300 -0.003 0.000 0.968 472 R CA -0.946 55.164 56.100 0.015 0.000 0.867 472 R CB 1.003 31.313 30.300 0.016 0.000 1.124 472 R HN 0.739 nan 8.270 nan 0.000 0.450 473 R N 2.434 122.941 120.500 0.012 0.000 2.347 473 R HA 0.205 4.545 4.340 0.001 0.000 0.304 473 R C -0.518 175.785 176.300 0.005 0.000 1.072 473 R CA 0.292 56.395 56.100 0.005 0.000 0.980 473 R CB 0.467 30.782 30.300 0.025 0.000 0.986 473 R HN 0.380 nan 8.270 nan 0.000 0.448 474 R N 3.106 123.591 120.500 -0.025 0.000 2.795 474 R HA 0.244 4.585 4.340 0.001 0.000 0.275 474 R C -1.058 175.183 176.300 -0.098 0.000 0.981 474 R CA -1.201 54.882 56.100 -0.029 0.000 0.917 474 R CB 1.650 31.948 30.300 -0.003 0.000 1.202 474 R HN 0.602 nan 8.270 nan 0.000 0.469 475 Q N 1.579 121.260 119.800 -0.200 0.000 2.296 475 Q HA 0.337 4.677 4.340 0.001 0.000 0.257 475 Q C -1.175 174.695 176.000 -0.217 0.000 0.942 475 Q CA -0.444 55.130 55.803 -0.382 0.000 0.939 475 Q CB 0.819 28.925 28.738 -1.053 0.000 1.198 475 Q HN 0.417 nan 8.270 nan 0.000 0.429 476 L N 5.158 126.314 121.223 -0.111 0.000 2.307 476 L HA 0.572 4.912 4.340 0.001 0.000 0.282 476 L C -1.667 175.288 176.870 0.142 0.000 1.051 476 L CA -0.254 54.570 54.840 -0.028 0.000 0.804 476 L CB 1.079 42.964 42.059 -0.290 0.000 1.197 476 L HN 0.733 nan 8.230 nan 0.000 0.431 477 L N 5.897 127.247 121.223 0.211 0.000 2.404 477 L HA 0.471 4.811 4.340 0.001 0.000 0.272 477 L C -1.001 176.089 176.870 0.367 0.000 0.980 477 L CA -0.430 54.577 54.840 0.278 0.000 0.836 477 L CB 1.685 43.894 42.059 0.249 0.000 1.238 477 L HN 0.470 nan 8.230 nan 0.000 0.408 478 L N 3.786 125.237 121.223 0.380 0.000 2.265 478 L HA 0.807 5.148 4.340 0.001 0.000 0.288 478 L C 0.244 177.270 176.870 0.259 0.000 1.058 478 L CA 0.533 55.589 54.840 0.359 0.000 0.809 478 L CB 1.221 43.524 42.059 0.407 0.000 1.179 478 L HN 0.779 nan 8.230 nan 0.000 0.429 479 T N 0.753 115.447 114.554 0.232 0.000 2.865 479 T HA 0.412 4.763 4.350 0.001 0.000 0.294 479 T C -0.265 174.499 174.700 0.105 0.000 1.119 479 T CA -0.869 61.360 62.100 0.215 0.000 1.007 479 T CB 0.941 70.013 68.868 0.340 0.000 1.225 479 T HN 0.782 nan 8.240 nan 0.000 0.515 480 E N -0.342 119.928 120.200 0.117 0.000 2.641 480 E HA 0.253 4.604 4.350 0.001 0.000 0.272 480 E C 1.059 177.697 176.600 0.063 0.000 0.990 480 E CA 1.505 57.942 56.400 0.062 0.000 0.971 480 E CB -0.576 29.187 29.700 0.105 0.000 0.967 480 E HN 1.127 nan 8.360 nan 0.000 0.464 481 G N 4.106 112.859 108.800 -0.077 0.000 3.826 481 G HA2 -0.136 3.824 3.960 0.001 0.000 0.194 481 G HA3 -0.136 3.824 3.960 0.001 0.000 0.194 481 G C -2.290 172.374 174.900 -0.393 0.000 2.087 481 G CA -0.059 44.955 45.100 -0.144 0.000 1.230 481 G HN 0.671 nan 8.290 nan 0.000 0.393 482 P HA 0.584 nan 4.420 nan 0.000 0.278 482 P C -1.205 175.463 177.300 -1.053 0.000 1.258 482 P CA -0.048 62.546 63.100 -0.843 0.000 0.811 482 P CB 1.226 32.034 31.700 -1.486 0.000 1.063 483 H N -0.345 118.440 119.070 -0.475 0.000 2.961 483 H HA 0.439 4.996 4.556 0.001 0.000 0.371 483 H C -0.823 174.515 175.328 0.017 0.000 1.190 483 H CA -0.624 55.239 56.048 -0.309 0.000 1.138 483 H CB 2.053 31.406 29.762 -0.681 0.000 1.816 483 H HN 0.235 nan 8.280 nan 0.000 0.551 484 L N 3.214 124.595 121.223 0.264 0.000 2.353 484 L HA 0.283 4.624 4.340 0.001 0.000 0.270 484 L C -1.091 175.814 176.870 0.058 0.000 1.003 484 L CA -0.536 54.438 54.840 0.222 0.000 0.862 484 L CB 0.430 42.631 42.059 0.238 0.000 1.221 484 L HN 0.430 nan 8.230 nan 0.000 0.430 485 Y N 2.325 122.730 120.300 0.176 0.000 2.352 485 Y HA 0.462 5.012 4.550 0.001 0.000 0.326 485 Y C -0.244 175.692 175.900 0.061 0.000 1.166 485 Y CA -0.623 57.509 58.100 0.053 0.000 1.182 485 Y CB 1.141 39.625 38.460 0.041 0.000 1.216 485 Y HN 0.366 nan 8.280 nan 0.000 0.474 486 Y N -0.703 119.662 120.300 0.109 0.000 2.361 486 Y HA 0.798 5.348 4.550 0.001 0.000 0.337 486 Y C -1.523 174.349 175.900 -0.047 0.000 0.965 486 Y CA -1.650 56.440 58.100 -0.016 0.000 1.091 486 Y CB 0.567 38.988 38.460 -0.066 0.000 1.182 486 Y HN 0.291 nan 8.280 nan 0.000 0.450 487 V N 2.998 122.895 119.914 -0.027 0.000 2.555 487 V HA 0.248 4.369 4.120 0.001 0.000 0.302 487 V C -0.746 175.303 176.094 -0.074 0.000 1.038 487 V CA -0.762 61.431 62.300 -0.177 0.000 0.887 487 V CB 1.886 33.468 31.823 -0.401 0.000 0.991 487 V HN 0.857 nan 8.190 nan 0.000 0.434 488 D N 6.524 126.893 120.400 -0.052 0.000 2.336 488 D HA 0.226 4.867 4.640 0.001 0.000 0.249 488 D C -1.446 174.895 176.300 0.069 0.000 1.213 488 D CA -1.974 52.040 54.000 0.023 0.000 0.870 488 D CB 1.940 42.760 40.800 0.032 0.000 1.076 488 D HN 0.226 nan 8.370 nan 0.000 0.483 489 P HA -0.084 nan 4.420 nan 0.000 0.225 489 P C 1.438 178.842 177.300 0.172 0.000 1.156 489 P CA 0.211 63.489 63.100 0.297 0.000 0.787 489 P CB 0.548 32.469 31.700 0.369 0.000 0.802 490 V N 0.951 120.932 119.914 0.113 0.000 2.302 490 V HA -0.096 4.024 4.120 0.001 0.000 0.243 490 V C 2.042 178.178 176.094 0.070 0.000 1.036 490 V CA 1.801 64.150 62.300 0.082 0.000 1.020 490 V CB -1.096 30.766 31.823 0.064 0.000 0.657 490 V HN 0.120 nan 8.190 nan 0.000 0.453 491 N N -0.179 118.561 118.700 0.066 0.000 2.398 491 N HA 0.003 4.744 4.740 0.001 0.000 0.188 491 N C 0.008 175.566 175.510 0.081 0.000 1.122 491 N CA 0.108 53.195 53.050 0.062 0.000 0.866 491 N CB 0.131 38.649 38.487 0.053 0.000 0.970 491 N HN 0.300 nan 8.380 nan 0.000 0.462 492 K N 0.344 120.799 120.400 0.092 0.000 3.244 492 K HA -0.138 4.183 4.320 0.001 0.000 0.270 492 K C -0.947 175.788 176.600 0.225 0.000 1.016 492 K CA 0.247 56.636 56.287 0.170 0.000 0.754 492 K CB -1.983 30.638 32.500 0.203 0.000 1.326 492 K HN 0.135 nan 8.250 nan 0.000 0.465 493 V N 0.832 120.759 119.914 0.022 0.000 2.777 493 V HA 0.430 4.551 4.120 0.001 0.000 0.306 493 V C -0.704 175.325 176.094 -0.107 0.000 1.112 493 V CA -1.310 61.029 62.300 0.064 0.000 0.917 493 V CB 2.003 33.873 31.823 0.078 0.000 1.018 493 V HN 0.328 nan 8.190 nan 0.000 0.426 494 L N 7.313 128.516 121.223 -0.033 0.000 2.499 494 L HA 0.368 4.709 4.340 0.001 0.000 0.273 494 L C 1.077 177.898 176.870 -0.082 0.000 1.195 494 L CA 0.820 55.606 54.840 -0.090 0.000 0.882 494 L CB 0.640 42.716 42.059 0.029 0.000 1.133 494 L HN 0.693 nan 8.230 nan 0.000 0.483 495 K N 3.677 123.986 120.400 -0.151 0.000 2.276 495 K HA 0.468 4.788 4.320 0.001 0.000 0.198 495 K C 0.585 177.024 176.600 -0.268 0.000 1.052 495 K CA 0.700 56.923 56.287 -0.107 0.000 0.984 495 K CB 0.426 32.974 32.500 0.080 0.000 0.836 495 K HN 0.838 nan 8.250 nan 0.000 0.490 496 G N 0.156 108.527 108.800 -0.715 0.000 2.320 496 G HA2 0.279 4.240 3.960 0.001 0.000 0.296 496 G HA3 0.279 4.240 3.960 0.001 0.000 0.296 496 G C -1.815 172.576 174.900 -0.849 0.000 1.306 496 G CA -0.716 43.962 45.100 -0.703 0.000 0.836 496 G HN -0.062 nan 8.290 nan 0.000 0.517 497 E N -0.678 119.338 120.200 -0.307 0.000 2.288 497 E HA 0.479 4.830 4.350 0.001 0.000 0.268 497 E C -0.584 176.055 176.600 0.064 0.000 0.885 497 E CA -0.805 55.542 56.400 -0.088 0.000 0.767 497 E CB 2.753 32.446 29.700 -0.012 0.000 1.220 497 E HN 0.375 nan 8.360 nan 0.000 0.427 498 I N 4.573 125.125 120.570 -0.031 0.000 2.379 498 I HA 0.158 4.329 4.170 0.001 0.000 0.290 498 I C -1.958 174.101 176.117 -0.097 0.000 1.063 498 I CA -1.818 59.298 61.300 -0.306 0.000 1.351 498 I CB 0.433 38.066 38.000 -0.611 0.000 1.410 498 I HN 0.142 nan 8.210 nan 0.000 0.505 499 P HA -0.002 nan 4.420 nan 0.000 0.271 499 P C -1.225 176.080 177.300 0.007 0.000 1.216 499 P CA -0.162 62.981 63.100 0.071 0.000 0.771 499 P CB 0.442 32.202 31.700 0.100 0.000 0.864 500 W N 2.471 123.781 121.300 0.017 0.000 2.376 500 W HA 0.434 5.094 4.660 0.001 0.000 0.322 500 W C 0.654 177.238 176.519 0.110 0.000 1.160 500 W CA 0.752 58.140 57.345 0.072 0.000 1.218 500 W CB 1.257 30.735 29.460 0.030 0.000 1.205 500 W HN 0.464 nan 8.180 nan 0.000 0.559 501 S N 0.607 116.504 115.700 0.327 0.000 2.636 501 S HA 0.127 4.598 4.470 0.001 0.000 0.268 501 S C 0.251 174.835 174.600 -0.027 0.000 1.159 501 S CA -0.836 57.487 58.200 0.205 0.000 0.815 501 S CB 1.558 64.811 63.200 0.089 0.000 1.130 501 S HN 0.509 nan 8.310 nan 0.000 0.471 502 Q N 0.229 119.775 119.800 -0.423 0.000 2.234 502 Q HA -0.082 4.258 4.340 0.001 0.000 0.206 502 Q C 1.034 177.048 176.000 0.023 0.000 0.980 502 Q CA 2.167 57.552 55.803 -0.697 0.000 0.869 502 Q CB -0.222 28.204 28.738 -0.521 0.000 0.912 502 Q HN 0.724 nan 8.270 nan 0.000 0.436 503 E N -0.085 120.123 120.200 0.014 0.000 2.478 503 E HA 0.102 4.453 4.350 0.001 0.000 0.194 503 E C -0.186 176.416 176.600 0.002 0.000 1.045 503 E CA -0.072 56.342 56.400 0.023 0.000 0.868 503 E CB 0.058 29.758 29.700 0.000 0.000 0.885 503 E HN 0.401 nan 8.360 nan 0.000 0.505 504 L N 1.734 122.973 121.223 0.028 0.000 2.499 504 L HA 0.080 4.421 4.340 0.001 0.000 0.273 504 L C -0.410 176.338 176.870 -0.203 0.000 1.195 504 L CA 0.280 55.060 54.840 -0.100 0.000 0.882 504 L CB 0.332 42.234 42.059 -0.262 0.000 1.133 504 L HN -0.089 nan 8.230 nan 0.000 0.483 505 R N 5.891 126.287 120.500 -0.174 0.000 2.515 505 R HA 0.460 4.801 4.340 0.001 0.000 0.291 505 R C -2.716 173.512 176.300 -0.120 0.000 1.046 505 R CA -1.687 54.291 56.100 -0.202 0.000 0.914 505 R CB 1.864 32.112 30.300 -0.086 0.000 1.191 505 R HN 0.451 nan 8.270 nan 0.000 0.435 506 P HA 0.266 nan 4.420 nan 0.000 0.281 506 P C -0.987 176.271 177.300 -0.071 0.000 1.249 506 P CA -0.361 62.687 63.100 -0.087 0.000 0.810 506 P CB 1.532 33.198 31.700 -0.057 0.000 1.008 507 E N 0.779 120.928 120.200 -0.085 0.000 2.291 507 E HA 0.541 4.892 4.350 0.001 0.000 0.276 507 E C -1.501 174.941 176.600 -0.263 0.000 0.896 507 E CA -0.936 55.405 56.400 -0.097 0.000 0.774 507 E CB 1.547 31.302 29.700 0.091 0.000 1.227 507 E HN 0.441 nan 8.360 nan 0.000 0.413 508 A N 4.444 127.085 122.820 -0.298 0.000 2.279 508 A HA 0.232 4.553 4.320 0.001 0.000 0.306 508 A C 0.688 178.052 177.584 -0.366 0.000 1.300 508 A CA -0.371 51.397 52.037 -0.448 0.000 0.925 508 A CB 0.887 19.369 19.000 -0.863 0.000 1.152 508 A HN 0.717 nan 8.150 nan 0.000 0.544 509 K N 2.700 122.813 120.400 -0.478 0.000 2.076 509 K HA -0.051 4.269 4.320 0.001 0.000 0.204 509 K C 0.539 177.074 176.600 -0.108 0.000 1.051 509 K CA 2.006 58.084 56.287 -0.349 0.000 0.949 509 K CB 0.003 32.160 32.500 -0.571 0.000 0.726 509 K HN 0.924 nan 8.250 nan 0.000 0.443 510 N N -2.501 116.155 118.700 -0.073 0.000 3.378 510 N HA 0.038 4.779 4.740 0.001 0.000 0.294 510 N C 0.420 176.059 175.510 0.214 0.000 1.544 510 N CA -0.265 52.861 53.050 0.126 0.000 0.872 510 N CB -0.348 38.216 38.487 0.129 0.000 1.670 510 N HN -0.093 nan 8.380 nan 0.000 0.551 511 F N -2.320 117.725 119.950 0.157 0.000 2.333 511 F HA 0.272 4.799 4.527 0.001 0.000 0.300 511 F C 1.501 177.393 175.800 0.154 0.000 1.083 511 F CA 1.600 59.711 58.000 0.185 0.000 1.395 511 F CB -0.962 38.091 39.000 0.088 0.000 1.056 511 F HN 0.668 nan 8.300 nan 0.000 0.529 512 K N -0.082 119.845 120.400 -0.788 0.000 2.438 512 K HA 0.419 4.740 4.320 0.001 0.000 0.206 512 K C 0.223 176.658 176.600 -0.275 0.000 1.081 512 K CA 0.498 56.377 56.287 -0.681 0.000 1.053 512 K CB -0.555 31.272 32.500 -1.122 0.000 0.908 512 K HN 0.294 nan 8.250 nan 0.000 0.556 513 T N 1.503 115.929 114.554 -0.214 0.000 2.879 513 T HA 0.712 5.063 4.350 0.001 0.000 0.290 513 T C -1.120 173.391 174.700 -0.314 0.000 0.993 513 T CA -0.614 61.347 62.100 -0.232 0.000 0.975 513 T CB 0.452 69.175 68.868 -0.241 0.000 0.981 513 T HN 0.471 nan 8.240 nan 0.000 0.439 514 F N 1.165 120.779 119.950 -0.560 0.000 2.599 514 F HA 0.917 5.444 4.527 0.001 0.000 0.311 514 F C -1.953 173.461 175.800 -0.642 0.000 1.076 514 F CA -2.068 55.517 58.000 -0.693 0.000 0.937 514 F CB 0.892 39.632 39.000 -0.434 0.000 1.282 514 F HN 0.280 nan 8.300 nan 0.000 0.460 515 F N 1.216 120.948 119.950 -0.363 0.000 2.507 515 F HA 0.743 5.271 4.527 0.001 0.000 0.327 515 F C -0.425 175.099 175.800 -0.459 0.000 1.068 515 F CA -1.955 55.704 58.000 -0.569 0.000 0.965 515 F CB 1.851 40.392 39.000 -0.766 0.000 1.192 515 F HN 0.374 nan 8.300 nan 0.000 0.476 516 V N 2.863 122.647 119.914 -0.217 0.000 2.376 516 V HA 0.299 4.420 4.120 0.001 0.000 0.287 516 V C -0.515 175.484 176.094 -0.158 0.000 1.015 516 V CA -0.777 61.410 62.300 -0.187 0.000 0.834 516 V CB 0.859 32.591 31.823 -0.152 0.000 1.001 516 V HN 0.617 nan 8.190 nan 0.000 0.428 517 H N 3.251 122.318 119.070 -0.006 0.000 2.527 517 H HA 0.625 5.182 4.556 0.001 0.000 0.321 517 H C 0.392 175.695 175.328 -0.041 0.000 1.087 517 H CA -0.071 55.958 56.048 -0.031 0.000 1.337 517 H CB 1.925 31.651 29.762 -0.060 0.000 1.440 517 H HN 0.759 nan 8.280 nan 0.000 0.490 518 T N -0.503 114.117 114.554 0.109 0.000 2.887 518 T HA 0.266 4.616 4.350 0.001 0.000 0.292 518 T C -1.975 172.745 174.700 0.035 0.000 1.087 518 T CA -2.060 60.075 62.100 0.058 0.000 1.009 518 T CB 2.033 70.956 68.868 0.092 0.000 1.203 518 T HN 0.079 nan 8.240 nan 0.000 0.518 519 P HA -0.023 nan 4.420 nan 0.000 0.216 519 P C 0.950 178.245 177.300 -0.008 0.000 1.153 519 P CA 1.045 64.146 63.100 0.002 0.000 0.858 519 P CB 0.061 31.766 31.700 0.009 0.000 0.789 520 N N -1.729 116.971 118.700 0.000 0.000 2.236 520 N HA 0.093 4.833 4.740 0.001 0.000 0.196 520 N C 0.409 175.885 175.510 -0.057 0.000 1.114 520 N CA 0.226 53.264 53.050 -0.020 0.000 0.859 520 N CB 0.729 39.213 38.487 -0.004 0.000 0.982 520 N HN 0.114 nan 8.380 nan 0.000 0.493 521 R N -0.545 119.915 120.500 -0.068 0.000 2.579 521 R HA 0.260 4.600 4.340 0.001 0.000 0.260 521 R C -1.648 174.551 176.300 -0.167 0.000 1.103 521 R CA -0.270 55.718 56.100 -0.187 0.000 0.942 521 R CB 0.968 31.079 30.300 -0.316 0.000 1.251 521 R HN -0.192 nan 8.270 nan 0.000 0.450 522 T N 3.533 117.958 114.554 -0.216 0.000 2.794 522 T HA 0.404 4.755 4.350 0.001 0.000 0.280 522 T C -1.219 173.284 174.700 -0.328 0.000 0.987 522 T CA -0.173 61.837 62.100 -0.151 0.000 0.993 522 T CB 0.403 69.232 68.868 -0.065 0.000 0.939 522 T HN 0.275 nan 8.240 nan 0.000 0.449 523 Y N 2.020 122.210 120.300 -0.183 0.000 2.320 523 Y HA 0.400 4.951 4.550 0.001 0.000 0.334 523 Y C -0.319 175.461 175.900 -0.200 0.000 1.055 523 Y CA -0.874 57.099 58.100 -0.210 0.000 1.143 523 Y CB 0.742 39.037 38.460 -0.275 0.000 1.193 523 Y HN 0.578 nan 8.280 nan 0.000 0.477 524 Y N 5.000 125.205 120.300 -0.159 0.000 2.478 524 Y HA 0.556 5.107 4.550 0.001 0.000 0.329 524 Y C -1.357 174.409 175.900 -0.224 0.000 0.967 524 Y CA -1.286 56.754 58.100 -0.100 0.000 1.255 524 Y CB 0.279 38.671 38.460 -0.113 0.000 1.103 524 Y HN 0.495 nan 8.280 nan 0.000 0.497 525 L N 6.674 127.721 121.223 -0.293 0.000 2.341 525 L HA 0.598 4.939 4.340 0.001 0.000 0.278 525 L C -0.671 175.951 176.870 -0.412 0.000 1.005 525 L CA -0.801 53.720 54.840 -0.533 0.000 0.818 525 L CB 1.950 43.277 42.059 -1.219 0.000 1.259 525 L HN 0.525 nan 8.230 nan 0.000 0.418 526 M N 2.846 122.325 119.600 -0.202 0.000 2.181 526 M HA 0.277 4.758 4.480 0.001 0.000 0.323 526 M C -1.073 175.190 176.300 -0.062 0.000 1.004 526 M CA -0.555 54.686 55.300 -0.099 0.000 0.941 526 M CB 1.992 34.576 32.600 -0.027 0.000 1.579 526 M HN 0.373 nan 8.290 nan 0.000 0.427 527 D N 5.783 126.185 120.400 0.004 0.000 2.396 527 D HA 0.260 4.901 4.640 0.001 0.000 0.225 527 D C -1.659 174.668 176.300 0.046 0.000 1.121 527 D CA -2.022 52.036 54.000 0.096 0.000 0.853 527 D CB 1.471 42.416 40.800 0.242 0.000 1.043 527 D HN 0.273 nan 8.370 nan 0.000 0.500 528 P HA -0.111 nan 4.420 nan 0.000 0.226 528 P C 0.926 178.282 177.300 0.092 0.000 1.153 528 P CA 0.631 63.765 63.100 0.057 0.000 0.777 528 P CB 0.165 31.901 31.700 0.059 0.000 0.794 529 S N -1.586 114.186 115.700 0.120 0.000 2.558 529 S HA 0.283 4.754 4.470 0.001 0.000 0.217 529 S C 1.542 176.247 174.600 0.174 0.000 0.975 529 S CA 0.471 58.753 58.200 0.138 0.000 0.912 529 S CB -1.221 62.059 63.200 0.133 0.000 0.776 529 S HN 0.290 nan 8.310 nan 0.000 0.526 530 G N 1.795 110.692 108.800 0.161 0.000 2.182 530 G HA2 -0.200 3.760 3.960 0.001 0.000 0.248 530 G HA3 -0.200 3.760 3.960 0.001 0.000 0.248 530 G C -0.036 175.026 174.900 0.270 0.000 1.042 530 G CA 0.081 45.339 45.100 0.263 0.000 0.775 530 G HN 0.538 nan 8.290 nan 0.000 0.501 531 N N -0.051 118.760 118.700 0.185 0.000 2.553 531 N HA 0.426 5.167 4.740 0.001 0.000 0.298 531 N C 1.686 177.284 175.510 0.148 0.000 1.596 531 N CA 0.443 53.586 53.050 0.154 0.000 0.910 531 N CB 0.807 39.340 38.487 0.077 0.000 1.336 531 N HN 0.480 nan 8.380 nan 0.000 0.497 532 A N -0.082 122.822 122.820 0.140 0.000 1.940 532 A HA -0.194 4.126 4.320 0.001 0.000 0.219 532 A C 1.613 179.079 177.584 -0.197 0.000 1.176 532 A CA 1.496 53.514 52.037 -0.032 0.000 0.631 532 A CB -0.462 18.534 19.000 -0.007 0.000 0.814 532 A HN 0.340 nan 8.150 nan 0.000 0.446 533 H N -0.347 118.684 119.070 -0.065 0.000 2.395 533 H HA 0.036 4.593 4.556 0.001 0.000 0.299 533 H C 2.022 177.289 175.328 -0.102 0.000 1.070 533 H CA 1.541 57.544 56.048 -0.076 0.000 1.356 533 H CB -0.022 29.722 29.762 -0.030 0.000 1.401 533 H HN 0.478 nan 8.280 nan 0.000 0.524 534 K N -0.318 120.080 120.400 -0.004 0.000 2.063 534 K HA -0.215 4.106 4.320 0.001 0.000 0.208 534 K C 1.841 178.316 176.600 -0.208 0.000 1.048 534 K CA 1.586 57.798 56.287 -0.125 0.000 0.928 534 K CB -0.282 32.106 32.500 -0.187 0.000 0.713 534 K HN 0.344 nan 8.250 nan 0.000 0.442 535 W N 0.685 121.787 121.300 -0.329 0.000 2.354 535 W HA -0.257 4.403 4.660 0.001 0.000 0.315 535 W C 2.542 178.809 176.519 -0.419 0.000 1.206 535 W CA 0.555 57.609 57.345 -0.484 0.000 1.290 535 W CB -0.522 28.279 29.460 -1.099 0.000 1.152 535 W HN 0.123 nan 8.180 nan 0.000 0.489 536 C N -0.484 118.683 119.300 -0.222 0.000 2.429 536 C HA -0.154 4.306 4.460 0.001 0.000 0.277 536 C C 2.582 177.547 174.990 -0.041 0.000 1.262 536 C CA 0.789 59.715 59.018 -0.153 0.000 1.733 536 C CB -1.301 26.306 27.740 -0.222 0.000 2.010 536 C HN 0.309 nan 8.230 nan 0.000 0.483 537 R N 0.837 121.316 120.500 -0.036 0.000 2.081 537 R HA -0.136 4.205 4.340 0.001 0.000 0.235 537 R C 2.199 178.522 176.300 0.038 0.000 1.131 537 R CA 1.355 57.459 56.100 0.007 0.000 0.960 537 R CB -0.317 29.984 30.300 0.001 0.000 0.856 537 R HN 0.357 nan 8.270 nan 0.000 0.436 538 K N 1.271 121.682 120.400 0.018 0.000 2.057 538 K HA -0.032 4.289 4.320 0.001 0.000 0.206 538 K C 1.835 178.533 176.600 0.163 0.000 1.050 538 K CA 1.162 57.481 56.287 0.053 0.000 0.935 538 K CB -0.234 32.249 32.500 -0.028 0.000 0.715 538 K HN 0.066 nan 8.250 nan 0.000 0.439 539 I N 0.431 121.127 120.570 0.211 0.000 2.163 539 I HA -0.299 3.871 4.170 0.001 0.000 0.243 539 I C 2.392 178.730 176.117 0.368 0.000 1.085 539 I CA 1.457 62.963 61.300 0.343 0.000 1.347 539 I CB -0.247 37.913 38.000 0.266 0.000 1.044 539 I HN 0.281 nan 8.210 nan 0.000 0.408 540 Q N 1.041 120.974 119.800 0.221 0.000 2.167 540 Q HA -0.242 4.099 4.340 0.001 0.000 0.202 540 Q C 1.960 178.145 176.000 0.309 0.000 0.970 540 Q CA 1.660 57.601 55.803 0.230 0.000 0.855 540 Q CB -0.165 28.619 28.738 0.077 0.000 0.911 540 Q HN 0.484 nan 8.270 nan 0.000 0.438 541 E N -1.136 119.195 120.200 0.217 0.000 2.077 541 E HA -0.150 4.200 4.350 0.001 0.000 0.193 541 E C 1.735 178.450 176.600 0.192 0.000 0.989 541 E CA 1.378 57.883 56.400 0.176 0.000 0.800 541 E CB 0.068 29.832 29.700 0.107 0.000 0.746 541 E HN 0.283 nan 8.360 nan 0.000 0.452 542 V N 0.271 120.317 119.914 0.220 0.000 2.343 542 V HA -0.237 3.883 4.120 0.001 0.000 0.247 542 V C 1.916 178.138 176.094 0.213 0.000 1.051 542 V CA 2.033 64.421 62.300 0.147 0.000 1.036 542 V CB -0.706 31.186 31.823 0.114 0.000 0.654 542 V HN 0.525 nan 8.190 nan 0.000 0.451 543 W N 1.000 122.490 121.300 0.317 0.000 2.335 543 W HA -0.184 4.476 4.660 0.001 0.000 0.311 543 W C 2.759 179.450 176.519 0.286 0.000 1.213 543 W CA 1.879 59.502 57.345 0.463 0.000 1.274 543 W CB -0.170 29.563 29.460 0.455 0.000 1.148 543 W HN 0.013 nan 8.180 nan 0.000 0.498 544 R N -0.221 120.608 120.500 0.548 0.000 2.073 544 R HA -0.205 4.135 4.340 0.001 0.000 0.234 544 R C 2.252 178.575 176.300 0.039 0.000 1.134 544 R CA 2.022 58.320 56.100 0.331 0.000 0.952 544 R CB -0.758 29.731 30.300 0.314 0.000 0.850 544 R HN 0.408 nan 8.270 nan 0.000 0.433 545 Q N -0.350 119.454 119.800 0.007 0.000 2.167 545 Q HA -0.160 4.180 4.340 0.001 0.000 0.202 545 Q C 2.077 177.941 176.000 -0.226 0.000 0.970 545 Q CA 1.036 56.783 55.803 -0.093 0.000 0.855 545 Q CB -0.053 28.632 28.738 -0.089 0.000 0.911 545 Q HN 0.055 nan 8.270 nan 0.000 0.438 546 R N -0.063 120.224 120.500 -0.356 0.000 2.075 546 R HA -0.093 4.248 4.340 0.001 0.000 0.226 546 R C 0.846 176.665 176.300 -0.801 0.000 1.114 546 R CA 1.517 57.228 56.100 -0.650 0.000 0.972 546 R CB -0.112 29.637 30.300 -0.918 0.000 0.869 546 R HN 0.235 nan 8.270 nan 0.000 0.437 547 Y N -0.314 119.694 120.300 -0.487 0.000 2.444 547 Y HA 0.413 4.963 4.550 0.001 0.000 0.249 547 Y C -0.130 175.548 175.900 -0.370 0.000 1.134 547 Y CA -0.261 57.505 58.100 -0.555 0.000 1.261 547 Y CB 0.619 38.418 38.460 -1.102 0.000 1.143 547 Y HN -0.015 nan 8.280 nan 0.000 0.523 548 Q N -0.448 119.250 119.800 -0.170 0.000 2.327 548 Q HA 0.229 4.570 4.340 0.001 0.000 0.270 548 Q C 0.879 176.813 176.000 -0.109 0.000 1.022 548 Q CA -0.238 55.524 55.803 -0.069 0.000 0.773 548 Q CB 2.158 30.913 28.738 0.029 0.000 1.251 548 Q HN 0.072 nan 8.270 nan 0.000 0.457 549 S N 2.116 117.725 115.700 -0.151 0.000 2.370 549 S HA -0.141 4.330 4.470 0.001 0.000 0.226 549 S C 0.473 174.797 174.600 -0.460 0.000 1.033 549 S CA 1.277 59.284 58.200 -0.322 0.000 1.011 549 S CB 0.138 63.114 63.200 -0.373 0.000 0.852 549 S HN 0.596 nan 8.310 nan 0.000 0.457 550 H N 0.060 119.130 119.070 -0.001 0.000 2.716 550 H HA 0.340 4.897 4.556 0.001 0.000 0.260 550 H C -2.302 173.041 175.328 0.026 0.000 1.280 550 H CA -1.939 54.113 56.048 0.007 0.000 1.506 550 H CB 1.203 30.971 29.762 0.009 0.000 1.514 550 H HN 0.243 nan 8.280 nan 0.000 0.502 551 P HA -0.138 nan 4.420 nan 0.000 0.218 551 P C 0.907 178.274 177.300 0.112 0.000 1.146 551 P CA 1.214 64.382 63.100 0.113 0.000 0.813 551 P CB 0.538 32.292 31.700 0.090 0.000 0.778 552 D N -1.258 119.201 120.400 0.099 0.000 2.347 552 D HA 0.082 4.723 4.640 0.001 0.000 0.213 552 D C 0.961 177.300 176.300 0.064 0.000 0.985 552 D CA 0.273 54.315 54.000 0.070 0.000 0.879 552 D CB -0.293 40.535 40.800 0.046 0.000 0.919 552 D HN 0.101 nan 8.370 nan 0.000 0.526 553 A N 0.571 123.442 122.820 0.084 0.000 2.407 553 A HA 0.481 4.802 4.320 0.001 0.000 0.248 553 A C 1.548 179.176 177.584 0.073 0.000 1.082 553 A CA 0.292 52.372 52.037 0.071 0.000 0.785 553 A CB 0.728 19.786 19.000 0.096 0.000 1.020 553 A HN 0.116 nan 8.150 nan 0.000 0.489 554 A N 1.778 124.632 122.820 0.057 0.000 1.858 554 A HA 0.328 4.649 4.320 0.001 0.000 0.216 554 A C 1.209 178.834 177.584 0.068 0.000 1.190 554 A CA 2.263 54.333 52.037 0.056 0.000 0.617 554 A CB -1.190 17.835 19.000 0.041 0.000 0.827 554 A HN 2.127 nan 8.150 nan 0.000 0.443 555 V N -1.564 118.390 119.914 0.066 0.000 3.046 555 V HA 0.647 4.768 4.120 0.001 0.000 0.316 555 V C -0.251 175.891 176.094 0.080 0.000 1.104 555 V CA -1.150 61.193 62.300 0.072 0.000 1.006 555 V CB 1.202 33.059 31.823 0.057 0.000 1.058 555 V HN 0.318 nan 8.190 nan 0.000 0.440 556 Q N 0.000 119.848 119.800 0.081 0.000 2.315 556 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 556 Q CA 0.000 55.849 55.803 0.076 0.000 1.022 556 Q CB 0.000 28.775 28.738 0.062 0.000 1.108 556 Q HN 0.000 nan 8.270 nan 0.000 0.481