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 1ys0_1_A DATA FIRST_RESID 376 DATA SEQUENCE MELIGDYSKA FLLQTVDGKH QDLKYISPET MVALLTGKFS NIVDKFVIVD DATA SEQUENCE cRYPYEYEGG HIKTAVNLPL ERDAESFLLK SPIAPXXXXK RVILIFHcEF DATA SEQUENCE SSERGPRMCR FIRERDRAVN DYPSLYYPEM YILKGGYKEF FPQHPNFCEP DATA SEQUENCE QDYRPMNHEA FKDELKTFRL KTRSW 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 376 M HA 0.000 nan 4.480 nan 0.000 0.227 376 M C 0.000 176.376 176.300 0.127 0.000 1.140 376 M CA 0.000 55.350 55.300 0.083 0.000 0.988 376 M CB 0.000 32.651 32.600 0.084 0.000 1.302 377 E N 3.769 124.055 120.200 0.143 0.000 2.447 377 E HA 0.193 4.552 4.350 0.014 0.000 0.259 377 E C -1.104 175.670 176.600 0.290 0.000 1.196 377 E CA -0.112 56.400 56.400 0.186 0.000 0.995 377 E CB 0.598 30.417 29.700 0.198 0.000 0.974 377 E HN 0.710 nan 8.360 nan 0.000 0.465 378 L N 0.706 122.067 121.223 0.230 0.000 2.479 378 L HA 0.327 4.675 4.340 0.014 0.000 0.249 378 L C 1.132 178.026 176.870 0.040 0.000 1.178 378 L CA -0.950 53.979 54.840 0.148 0.000 0.811 378 L CB 0.153 42.301 42.059 0.149 0.000 1.187 378 L HN 0.577 nan 8.230 nan 0.000 0.480 379 I N -1.743 118.611 120.570 -0.360 0.000 3.269 379 I HA 0.200 4.379 4.170 0.014 0.000 0.287 379 I C 1.571 177.472 176.117 -0.360 0.000 1.152 379 I CA -0.089 60.790 61.300 -0.703 0.000 1.263 379 I CB 0.105 37.621 38.000 -0.808 0.000 1.439 379 I HN 0.674 nan 8.210 nan 0.000 0.637 380 G N 1.734 110.315 108.800 -0.364 0.000 2.545 380 G HA2 -0.337 3.632 3.960 0.014 0.000 0.222 380 G HA3 -0.337 3.632 3.960 0.014 0.000 0.222 380 G C 0.869 175.263 174.900 -0.843 0.000 1.126 380 G CA 1.387 46.231 45.100 -0.425 0.000 0.754 380 G HN 0.976 nan 8.290 nan 0.000 0.583 381 D N -1.823 118.163 120.400 -0.691 0.000 2.368 381 D HA 0.066 4.715 4.640 0.014 0.000 0.218 381 D C 0.242 176.189 176.300 -0.589 0.000 1.112 381 D CA -1.036 52.535 54.000 -0.715 0.000 0.834 381 D CB -0.539 40.010 40.800 -0.419 0.000 0.953 381 D HN 0.399 nan 8.370 nan 0.000 0.505 382 Y N 0.269 120.467 120.300 -0.170 0.000 3.721 382 Y HA -0.299 4.259 4.550 0.014 0.000 0.218 382 Y C 1.738 177.570 175.900 -0.113 0.000 1.188 382 Y CA 0.248 58.272 58.100 -0.127 0.000 1.607 382 Y CB -2.966 35.427 38.460 -0.111 0.000 1.496 382 Y HN 0.294 nan 8.280 nan 0.000 0.626 383 S N -0.974 114.689 115.700 -0.061 0.000 2.458 383 S HA 0.214 4.693 4.470 0.014 0.000 0.223 383 S C 0.674 175.248 174.600 -0.043 0.000 1.019 383 S CA 0.747 58.911 58.200 -0.059 0.000 0.937 383 S CB 0.664 63.803 63.200 -0.103 0.000 0.788 383 S HN 0.665 nan 8.310 nan 0.000 0.511 384 K N -0.821 119.543 120.400 -0.060 0.000 2.680 384 K HA 0.694 5.023 4.320 0.014 0.000 0.295 384 K C -1.278 175.285 176.600 -0.062 0.000 1.052 384 K CA -0.854 55.407 56.287 -0.043 0.000 0.863 384 K CB 0.598 33.071 32.500 -0.045 0.000 1.549 384 K HN 0.055 nan 8.250 nan 0.000 0.391 385 A N 0.653 123.466 122.820 -0.011 0.000 2.332 385 A HA 0.550 4.879 4.320 0.014 0.000 0.258 385 A C -0.720 176.868 177.584 0.007 0.000 1.087 385 A CA -0.469 51.592 52.037 0.041 0.000 0.802 385 A CB -0.335 18.722 19.000 0.095 0.000 1.042 385 A HN 0.433 nan 8.150 nan 0.000 0.489 386 F N 0.525 120.508 119.950 0.055 0.000 2.529 386 F HA 0.124 4.660 4.527 0.014 0.000 0.365 386 F C 1.339 177.200 175.800 0.102 0.000 1.102 386 F CA 0.282 58.334 58.000 0.088 0.000 1.271 386 F CB 0.741 39.809 39.000 0.114 0.000 1.120 386 F HN 0.556 nan 8.300 nan 0.000 0.579 387 L N 3.885 125.252 121.223 0.239 0.000 2.095 387 L HA 0.117 4.466 4.340 0.014 0.000 0.204 387 L C 0.343 177.222 176.870 0.015 0.000 1.080 387 L CA 1.407 56.298 54.840 0.086 0.000 0.759 387 L CB -0.170 41.863 42.059 -0.044 0.000 0.914 387 L HN 0.347 nan 8.230 nan 0.000 0.439 388 L N 0.836 122.045 121.223 -0.024 0.000 2.375 388 L HA 0.259 4.607 4.340 0.014 0.000 0.271 388 L C 0.173 177.031 176.870 -0.020 0.000 1.107 388 L CA -0.656 54.064 54.840 -0.200 0.000 0.806 388 L CB 0.678 42.362 42.059 -0.626 0.000 1.146 388 L HN 0.257 nan 8.230 nan 0.000 0.447 389 Q N 0.838 120.632 119.800 -0.009 0.000 2.352 389 Q HA 0.352 4.700 4.340 0.014 0.000 0.260 389 Q C -0.334 175.670 176.000 0.006 0.000 0.976 389 Q CA -0.579 55.242 55.803 0.030 0.000 0.881 389 Q CB 0.690 29.453 28.738 0.041 0.000 1.235 389 Q HN 0.699 nan 8.270 nan 0.000 0.419 390 T N -1.445 113.134 114.554 0.041 0.000 2.949 390 T HA 0.718 5.076 4.350 0.014 0.000 0.287 390 T C 0.052 174.785 174.700 0.055 0.000 1.034 390 T CA -0.571 61.566 62.100 0.061 0.000 1.018 390 T CB 1.620 70.538 68.868 0.083 0.000 1.135 390 T HN 0.765 nan 8.240 nan 0.000 0.532 391 V N -2.050 117.914 119.914 0.082 0.000 3.102 391 V HA 0.610 4.739 4.120 0.014 0.000 0.312 391 V C -1.052 175.056 176.094 0.023 0.000 1.135 391 V CA -1.285 61.040 62.300 0.041 0.000 1.022 391 V CB 1.847 33.688 31.823 0.030 0.000 1.056 391 V HN 0.906 nan 8.190 nan 0.000 0.436 392 D N 1.733 122.104 120.400 -0.048 0.000 2.389 392 D HA 0.538 5.186 4.640 0.014 0.000 0.247 392 D C 0.268 176.368 176.300 -0.333 0.000 1.128 392 D CA 0.922 54.849 54.000 -0.121 0.000 0.884 392 D CB 1.714 42.455 40.800 -0.098 0.000 1.194 392 D HN 1.084 nan 8.370 nan 0.000 0.441 393 G N 0.543 108.990 108.800 -0.590 0.000 2.818 393 G HA2 0.206 4.174 3.960 0.014 0.000 0.286 393 G HA3 0.206 4.174 3.960 0.014 0.000 0.286 393 G C 0.699 175.214 174.900 -0.642 0.000 1.364 393 G CA -0.569 43.770 45.100 -1.269 0.000 0.938 393 G HN 0.346 nan 8.290 nan 0.000 0.490 394 K N -0.796 119.297 120.400 -0.512 0.000 2.044 394 K HA -0.110 4.219 4.320 0.014 0.000 0.210 394 K C 0.185 176.618 176.600 -0.278 0.000 1.049 394 K CA 0.948 57.041 56.287 -0.323 0.000 0.927 394 K CB -0.222 32.073 32.500 -0.341 0.000 0.713 394 K HN 0.507 nan 8.250 nan 0.000 0.443 395 H N 1.610 120.767 119.070 0.146 0.000 2.846 395 H HA 0.038 4.602 4.556 0.013 0.000 0.278 395 H C 0.863 176.298 175.328 0.179 0.000 1.117 395 H CA -0.225 55.925 56.048 0.169 0.000 1.406 395 H CB 1.587 31.462 29.762 0.189 0.000 1.445 395 H HN 0.302 nan 8.280 nan 0.000 0.469 396 Q N 1.979 121.870 119.800 0.151 0.000 2.197 396 Q HA -0.148 4.201 4.340 0.014 0.000 0.207 396 Q C 1.189 177.255 176.000 0.111 0.000 0.984 396 Q CA 1.370 57.233 55.803 0.100 0.000 0.869 396 Q CB 0.016 28.786 28.738 0.052 0.000 0.906 396 Q HN 0.752 nan 8.270 nan 0.000 0.426 397 D N -0.686 119.788 120.400 0.122 0.000 2.349 397 D HA -0.005 4.643 4.640 0.014 0.000 0.215 397 D C 0.622 176.950 176.300 0.047 0.000 1.016 397 D CA 0.040 54.084 54.000 0.074 0.000 0.870 397 D CB 0.104 40.942 40.800 0.064 0.000 0.917 397 D HN 0.160 nan 8.370 nan 0.000 0.524 398 L N 0.263 121.544 121.223 0.097 0.000 2.352 398 L HA 0.351 4.699 4.340 0.014 0.000 0.269 398 L C 0.461 177.311 176.870 -0.034 0.000 1.034 398 L CA -0.992 53.833 54.840 -0.025 0.000 0.806 398 L CB 1.444 43.439 42.059 -0.107 0.000 1.244 398 L HN -0.316 nan 8.230 nan 0.000 0.447 399 K N 1.962 122.251 120.400 -0.185 0.000 2.240 399 K HA 0.419 4.748 4.320 0.014 0.000 0.271 399 K C -1.257 175.331 176.600 -0.020 0.000 1.018 399 K CA -0.345 55.880 56.287 -0.102 0.000 0.874 399 K CB 1.262 33.557 32.500 -0.342 0.000 1.098 399 K HN 0.256 nan 8.250 nan 0.000 0.458 400 Y N 2.317 122.686 120.300 0.115 0.000 2.446 400 Y HA 0.503 5.061 4.550 0.013 0.000 0.338 400 Y C 0.744 176.691 175.900 0.079 0.000 1.055 400 Y CA -1.092 57.078 58.100 0.118 0.000 1.101 400 Y CB 1.351 39.851 38.460 0.067 0.000 1.221 400 Y HN 0.427 nan 8.280 nan 0.000 0.460 401 I N -0.828 119.850 120.570 0.179 0.000 2.892 401 I HA 0.817 4.996 4.170 0.014 0.000 0.306 401 I C -0.277 175.877 176.117 0.062 0.000 1.078 401 I CA -1.040 60.276 61.300 0.027 0.000 1.032 401 I CB 2.273 40.171 38.000 -0.170 0.000 1.229 401 I HN 0.539 nan 8.210 nan 0.000 0.435 402 S N 2.239 117.957 115.700 0.030 0.000 2.669 402 S HA 0.532 5.010 4.470 0.014 0.000 0.270 402 S C -2.043 172.600 174.600 0.071 0.000 1.225 402 S CA -1.123 57.108 58.200 0.052 0.000 0.991 402 S CB 1.133 64.353 63.200 0.033 0.000 0.987 402 S HN 0.584 nan 8.310 nan 0.000 0.552 403 P HA -0.066 nan 4.420 nan 0.000 0.217 403 P C 1.403 178.768 177.300 0.109 0.000 1.150 403 P CA 1.112 64.368 63.100 0.261 0.000 0.832 403 P CB 0.044 31.872 31.700 0.213 0.000 0.787 404 E N -0.843 119.387 120.200 0.050 0.000 2.077 404 E HA -0.155 4.204 4.350 0.014 0.000 0.193 404 E C 1.457 178.021 176.600 -0.060 0.000 0.989 404 E CA 1.554 57.940 56.400 -0.023 0.000 0.800 404 E CB -0.381 29.325 29.700 0.010 0.000 0.746 404 E HN 0.112 nan 8.360 nan 0.000 0.452 405 T N 0.824 115.362 114.554 -0.027 0.000 2.821 405 T HA -0.177 4.182 4.350 0.014 0.000 0.267 405 T C 1.670 176.318 174.700 -0.086 0.000 1.046 405 T CA 1.439 63.519 62.100 -0.033 0.000 1.139 405 T CB -0.210 68.611 68.868 -0.077 0.000 0.871 405 T HN 0.180 nan 8.240 nan 0.000 0.454 406 M N 1.157 120.699 119.600 -0.096 0.000 2.159 406 M HA -0.031 4.458 4.480 0.014 0.000 0.263 406 M C 1.997 178.202 176.300 -0.157 0.000 1.063 406 M CA 1.334 56.546 55.300 -0.146 0.000 1.110 406 M CB -0.525 32.010 32.600 -0.108 0.000 1.374 406 M HN 0.047 nan 8.290 nan 0.000 0.411 407 V N 0.217 120.006 119.914 -0.208 0.000 2.548 407 V HA -0.152 3.976 4.120 0.014 0.000 0.249 407 V C 2.536 178.496 176.094 -0.223 0.000 1.055 407 V CA 1.491 63.530 62.300 -0.434 0.000 1.065 407 V CB -1.518 29.776 31.823 -0.880 0.000 0.681 407 V HN 0.624 nan 8.190 nan 0.000 0.462 408 A N -0.110 122.638 122.820 -0.121 0.000 1.902 408 A HA -0.168 4.161 4.320 0.014 0.000 0.217 408 A C 2.218 179.837 177.584 0.058 0.000 1.181 408 A CA 1.771 53.789 52.037 -0.031 0.000 0.623 408 A CB -0.475 18.566 19.000 0.069 0.000 0.818 408 A HN 0.489 nan 8.150 nan 0.000 0.443 409 L N -0.802 120.440 121.223 0.031 0.000 2.005 409 L HA -0.163 4.185 4.340 0.014 0.000 0.207 409 L C 2.565 179.464 176.870 0.048 0.000 1.072 409 L CA 1.196 55.973 54.840 -0.105 0.000 0.744 409 L CB -0.513 41.072 42.059 -0.790 0.000 0.895 409 L HN 0.363 nan 8.230 nan 0.000 0.433 410 L N -0.457 120.820 121.223 0.091 0.000 2.127 410 L HA -0.188 4.161 4.340 0.014 0.000 0.211 410 L C 2.301 179.369 176.870 0.329 0.000 1.089 410 L CA 1.730 56.785 54.840 0.359 0.000 0.757 410 L CB -0.777 41.496 42.059 0.356 0.000 0.899 410 L HN 0.467 nan 8.230 nan 0.000 0.434 411 T N -3.638 111.045 114.554 0.214 0.000 3.188 411 T HA 0.278 4.637 4.350 0.014 0.000 0.250 411 T C 1.313 176.088 174.700 0.126 0.000 1.077 411 T CA 0.272 62.486 62.100 0.190 0.000 0.967 411 T CB 0.310 69.264 68.868 0.142 0.000 1.006 411 T HN 0.453 nan 8.240 nan 0.000 0.552 412 G N 2.044 110.938 108.800 0.157 0.000 2.160 412 G HA2 -0.312 3.656 3.960 0.014 0.000 0.251 412 G HA3 -0.312 3.656 3.960 0.014 0.000 0.251 412 G C 0.747 175.665 174.900 0.030 0.000 1.008 412 G CA 0.436 45.615 45.100 0.132 0.000 0.724 412 G HN 0.563 nan 8.290 nan 0.000 0.514 413 K N -1.134 119.216 120.400 -0.085 0.000 2.362 413 K HA 0.094 4.422 4.320 0.014 0.000 0.200 413 K C 1.012 177.312 176.600 -0.500 0.000 1.046 413 K CA 0.997 57.082 56.287 -0.337 0.000 0.952 413 K CB -0.070 32.107 32.500 -0.539 0.000 0.753 413 K HN 0.494 nan 8.250 nan 0.000 0.466 414 F N -0.276 119.686 119.950 0.020 0.000 2.668 414 F HA 0.068 4.604 4.527 0.014 0.000 0.301 414 F C 1.785 177.622 175.800 0.062 0.000 1.106 414 F CA -0.315 57.702 58.000 0.028 0.000 1.289 414 F CB 0.257 39.259 39.000 0.003 0.000 1.006 414 F HN -0.082 nan 8.300 nan 0.000 0.535 415 S N 0.410 116.216 115.700 0.176 0.000 2.440 415 S HA -0.228 4.250 4.470 0.014 0.000 0.238 415 S C 1.861 176.532 174.600 0.118 0.000 1.010 415 S CA 1.511 59.802 58.200 0.152 0.000 0.972 415 S CB -0.631 62.635 63.200 0.110 0.000 0.774 415 S HN 0.570 nan 8.310 nan 0.000 0.501 416 N N 1.471 120.230 118.700 0.100 0.000 2.463 416 N HA 0.072 4.821 4.740 0.014 0.000 0.181 416 N C 1.411 176.977 175.510 0.094 0.000 1.078 416 N CA 0.788 53.885 53.050 0.078 0.000 0.902 416 N CB -0.316 38.204 38.487 0.055 0.000 0.970 416 N HN 0.568 nan 8.380 nan 0.000 0.451 417 I N -0.179 120.471 120.570 0.135 0.000 3.812 417 I HA 0.119 4.297 4.170 0.014 0.000 0.292 417 I C -0.077 176.117 176.117 0.128 0.000 1.206 417 I CA 0.086 61.463 61.300 0.129 0.000 1.370 417 I CB 0.777 38.873 38.000 0.160 0.000 1.328 417 I HN -0.195 nan 8.210 nan 0.000 0.453 418 V N 2.350 122.368 119.914 0.174 0.000 2.368 418 V HA 0.022 4.150 4.120 0.014 0.000 0.266 418 V C 0.580 176.778 176.094 0.174 0.000 1.045 418 V CA 0.193 62.597 62.300 0.174 0.000 0.899 418 V CB 1.168 33.123 31.823 0.219 0.000 1.006 418 V HN 0.218 nan 8.190 nan 0.000 0.470 419 D N 3.537 124.014 120.400 0.128 0.000 2.137 419 D HA -0.001 4.647 4.640 0.014 0.000 0.202 419 D C 0.857 177.213 176.300 0.093 0.000 0.970 419 D CA 1.212 55.270 54.000 0.096 0.000 0.837 419 D CB 0.355 41.193 40.800 0.062 0.000 0.981 419 D HN 0.362 nan 8.370 nan 0.000 0.475 420 K N -0.501 119.970 120.400 0.118 0.000 2.557 420 K HA 0.254 4.583 4.320 0.014 0.000 0.261 420 K C -1.766 174.934 176.600 0.167 0.000 0.932 420 K CA -0.713 55.613 56.287 0.065 0.000 0.829 420 K CB 1.089 33.605 32.500 0.025 0.000 1.358 420 K HN 0.079 nan 8.250 nan 0.000 0.430 421 F N 0.214 120.204 119.950 0.066 0.000 2.588 421 F HA 0.744 5.279 4.527 0.014 0.000 0.310 421 F C -1.172 174.649 175.800 0.035 0.000 1.082 421 F CA -1.099 56.933 58.000 0.052 0.000 0.929 421 F CB 1.442 40.465 39.000 0.039 0.000 1.254 421 F HN -0.024 nan 8.300 nan 0.000 0.455 422 V N 3.880 123.899 119.914 0.175 0.000 2.540 422 V HA 0.425 4.553 4.120 0.014 0.000 0.302 422 V C -0.181 175.936 176.094 0.039 0.000 1.035 422 V CA -0.781 61.545 62.300 0.042 0.000 0.873 422 V CB 1.820 33.637 31.823 -0.010 0.000 0.992 422 V HN 0.744 nan 8.190 nan 0.000 0.428 423 I N 4.761 125.362 120.570 0.050 0.000 2.297 423 I HA 0.313 4.492 4.170 0.014 0.000 0.291 423 I C -0.346 175.696 176.117 -0.125 0.000 1.033 423 I CA -0.523 60.790 61.300 0.022 0.000 1.253 423 I CB 1.542 39.624 38.000 0.135 0.000 1.396 423 I HN 0.284 nan 8.210 nan 0.000 0.476 424 V N 5.660 125.405 119.914 -0.281 0.000 2.334 424 V HA 0.123 4.252 4.120 0.014 0.000 0.267 424 V C 0.102 176.003 176.094 -0.321 0.000 1.040 424 V CA -0.411 61.680 62.300 -0.348 0.000 0.866 424 V CB 1.113 32.595 31.823 -0.568 0.000 1.019 424 V HN 0.612 nan 8.190 nan 0.000 0.468 425 D N 4.678 124.865 120.400 -0.355 0.000 2.365 425 D HA 0.140 4.788 4.640 0.014 0.000 0.237 425 D C 0.772 176.866 176.300 -0.345 0.000 1.190 425 D CA -0.441 53.251 54.000 -0.514 0.000 0.867 425 D CB 1.151 41.816 40.800 -0.224 0.000 1.050 425 D HN 0.710 nan 8.370 nan 0.000 0.491 426 c N 3.874 122.313 118.600 -0.268 0.000 2.525 426 c HA 0.427 5.006 4.570 0.014 0.000 0.313 426 c C 1.078 175.068 174.090 -0.167 0.000 1.311 426 c CA -0.978 55.269 56.329 -0.137 0.000 1.725 426 c CB -1.481 41.021 42.510 -0.014 0.000 1.926 426 c HN 0.351 nan 8.230 nan 0.000 0.595 427 R N -0.106 120.247 120.500 -0.244 0.000 2.583 427 R HA 0.407 4.755 4.340 0.014 0.000 0.268 427 R C -0.420 175.650 176.300 -0.383 0.000 1.101 427 R CA -0.349 55.535 56.100 -0.361 0.000 1.180 427 R CB 0.406 30.540 30.300 -0.276 0.000 1.128 427 R HN 0.321 nan 8.270 nan 0.000 0.568 428 Y N 0.641 120.675 120.300 -0.444 0.000 2.426 428 Y HA 0.063 4.620 4.550 0.012 0.000 0.344 428 Y C -1.330 174.148 175.900 -0.704 0.000 1.256 428 Y CA -2.283 55.367 58.100 -0.750 0.000 1.451 428 Y CB -0.357 37.693 38.460 -0.684 0.000 1.342 428 Y HN 0.468 nan 8.280 nan 0.000 0.600 429 P HA -0.256 nan 4.420 nan 0.000 0.216 429 P C 1.303 178.539 177.300 -0.106 0.000 1.157 429 P CA 2.378 65.328 63.100 -0.250 0.000 0.880 429 P CB -0.236 31.351 31.700 -0.188 0.000 0.791 430 Y N -0.156 120.088 120.300 -0.093 0.000 2.274 430 Y HA -0.124 4.434 4.550 0.013 0.000 0.290 430 Y C 1.880 177.622 175.900 -0.264 0.000 1.145 430 Y CA 1.019 59.036 58.100 -0.138 0.000 1.203 430 Y CB -1.764 36.632 38.460 -0.107 0.000 0.984 430 Y HN 0.040 nan 8.280 nan 0.000 0.533 431 E N -0.220 119.532 120.200 -0.748 0.000 2.047 431 E HA -0.214 4.144 4.350 0.014 0.000 0.191 431 E C 1.923 178.347 176.600 -0.294 0.000 0.987 431 E CA 1.399 57.475 56.400 -0.539 0.000 0.799 431 E CB -0.525 28.836 29.700 -0.565 0.000 0.752 431 E HN 0.619 nan 8.360 nan 0.000 0.449 432 Y N 2.193 122.284 120.300 -0.349 0.000 2.128 432 Y HA -0.242 4.316 4.550 0.014 0.000 0.284 432 Y C 1.860 177.711 175.900 -0.082 0.000 1.154 432 Y CA 1.929 59.887 58.100 -0.237 0.000 1.149 432 Y CB -0.007 38.286 38.460 -0.279 0.000 0.976 432 Y HN -0.011 nan 8.280 nan 0.000 0.505 433 E N -0.736 119.459 120.200 -0.010 0.000 2.204 433 E HA -0.141 4.217 4.350 0.014 0.000 0.195 433 E C 2.147 178.673 176.600 -0.123 0.000 0.990 433 E CA 0.866 57.245 56.400 -0.035 0.000 0.821 433 E CB -0.434 29.294 29.700 0.047 0.000 0.750 433 E HN 0.615 nan 8.360 nan 0.000 0.477 434 G N 0.345 109.029 108.800 -0.193 0.000 2.848 434 G HA2 0.245 4.213 3.960 0.014 0.000 0.208 434 G HA3 0.245 4.213 3.960 0.014 0.000 0.208 434 G C 0.404 175.154 174.900 -0.250 0.000 1.152 434 G CA 0.327 45.296 45.100 -0.218 0.000 0.789 434 G HN 0.347 nan 8.290 nan 0.000 0.531 435 G N 0.436 109.034 108.800 -0.337 0.000 2.404 435 G HA2 0.390 4.358 3.960 0.014 0.000 0.230 435 G HA3 0.390 4.358 3.960 0.014 0.000 0.230 435 G C -0.898 173.538 174.900 -0.774 0.000 1.516 435 G CA -0.434 44.408 45.100 -0.429 0.000 1.026 435 G HN 0.764 nan 8.290 nan 0.000 0.660 436 H N 0.869 119.619 119.070 -0.534 0.000 2.960 436 H HA 0.685 5.250 4.556 0.014 0.000 0.338 436 H C -0.570 174.825 175.328 0.112 0.000 1.261 436 H CA -1.176 54.590 56.048 -0.470 0.000 1.136 436 H CB 1.630 31.018 29.762 -0.624 0.000 1.875 436 H HN 0.433 nan 8.280 nan 0.000 0.550 437 I N 1.742 122.549 120.570 0.395 0.000 2.529 437 I HA 0.060 4.238 4.170 0.014 0.000 0.284 437 I C 0.574 176.891 176.117 0.334 0.000 1.082 437 I CA -0.331 61.175 61.300 0.342 0.000 1.406 437 I CB 0.615 38.680 38.000 0.108 0.000 1.405 437 I HN 0.262 nan 8.210 nan 0.000 0.548 438 K N 4.005 124.572 120.400 0.278 0.000 2.511 438 K HA 0.003 4.331 4.320 0.014 0.000 0.280 438 K C 1.007 177.748 176.600 0.235 0.000 1.008 438 K CA 1.163 57.590 56.287 0.234 0.000 1.050 438 K CB 0.181 32.789 32.500 0.180 0.000 0.889 438 K HN 1.005 nan 8.250 nan 0.000 0.484 439 T N -2.028 112.651 114.554 0.207 0.000 6.424 439 T HA -0.245 4.114 4.350 0.014 0.000 0.279 439 T C 0.302 175.072 174.700 0.116 0.000 2.176 439 T CA 0.581 62.761 62.100 0.134 0.000 3.628 439 T CB -1.653 67.266 68.868 0.084 0.000 1.165 439 T HN 0.774 nan 8.240 nan 0.000 1.080 440 A N 0.804 123.734 122.820 0.184 0.000 2.445 440 A HA 0.623 4.951 4.320 0.014 0.000 0.242 440 A C 0.523 178.117 177.584 0.015 0.000 1.075 440 A CA 0.228 52.341 52.037 0.127 0.000 0.777 440 A CB 0.639 19.784 19.000 0.242 0.000 1.013 440 A HN 1.199 nan 8.150 nan 0.000 0.493 441 V N 2.941 122.754 119.914 -0.167 0.000 2.435 441 V HA 0.217 4.345 4.120 0.014 0.000 0.290 441 V C 0.518 176.289 176.094 -0.539 0.000 1.030 441 V CA -0.766 61.292 62.300 -0.403 0.000 0.881 441 V CB 1.448 32.900 31.823 -0.618 0.000 0.983 441 V HN 0.959 nan 8.190 nan 0.000 0.445 442 N N 4.751 122.956 118.700 -0.825 0.000 2.402 442 N HA 0.375 5.123 4.740 0.014 0.000 0.252 442 N C -0.912 174.286 175.510 -0.520 0.000 1.118 442 N CA -0.319 52.211 53.050 -0.867 0.000 0.945 442 N CB 0.441 38.062 38.487 -1.443 0.000 1.147 442 N HN 0.610 nan 8.380 nan 0.000 0.495 443 L N 6.499 127.511 121.223 -0.352 0.000 2.594 443 L HA 0.335 4.684 4.340 0.014 0.000 0.245 443 L C -1.610 175.221 176.870 -0.065 0.000 1.460 443 L CA -1.238 53.486 54.840 -0.195 0.000 0.865 443 L CB 1.522 43.471 42.059 -0.183 0.000 1.131 443 L HN 0.452 nan 8.230 nan 0.000 0.506 444 P HA -0.077 nan 4.420 nan 0.000 0.222 444 P C 0.447 177.865 177.300 0.196 0.000 1.153 444 P CA 0.796 63.969 63.100 0.121 0.000 0.798 444 P CB 0.654 32.466 31.700 0.187 0.000 0.796 445 L N 0.622 121.946 121.223 0.168 0.000 2.292 445 L HA 0.213 4.561 4.340 0.014 0.000 0.284 445 L C 1.830 178.688 176.870 -0.020 0.000 1.065 445 L CA -0.540 54.337 54.840 0.062 0.000 0.806 445 L CB 0.861 42.940 42.059 0.034 0.000 1.175 445 L HN -0.153 nan 8.230 nan 0.000 0.431 446 E N 2.719 122.825 120.200 -0.157 0.000 2.097 446 E HA -0.276 4.083 4.350 0.014 0.000 0.196 446 E C 1.941 178.495 176.600 -0.075 0.000 1.000 446 E CA 1.760 57.962 56.400 -0.330 0.000 0.804 446 E CB -0.034 29.052 29.700 -1.023 0.000 0.740 446 E HN 0.612 nan 8.360 nan 0.000 0.454 447 R N 0.987 121.449 120.500 -0.064 0.000 2.120 447 R HA -0.137 4.212 4.340 0.014 0.000 0.234 447 R C 1.298 177.651 176.300 0.088 0.000 1.123 447 R CA 1.687 57.815 56.100 0.047 0.000 0.975 447 R CB -0.222 30.081 30.300 0.004 0.000 0.866 447 R HN 0.074 nan 8.270 nan 0.000 0.446 448 D N 1.268 121.708 120.400 0.066 0.000 2.162 448 D HA 0.020 4.668 4.640 0.014 0.000 0.203 448 D C 2.012 178.389 176.300 0.128 0.000 0.967 448 D CA 1.439 55.489 54.000 0.083 0.000 0.840 448 D CB -0.107 40.721 40.800 0.047 0.000 0.972 448 D HN 0.385 nan 8.370 nan 0.000 0.482 449 A N 1.134 124.034 122.820 0.134 0.000 1.902 449 A HA -0.206 4.123 4.320 0.014 0.000 0.217 449 A C 2.116 179.847 177.584 0.245 0.000 1.181 449 A CA 1.642 53.789 52.037 0.184 0.000 0.623 449 A CB -0.550 18.582 19.000 0.219 0.000 0.818 449 A HN 0.224 nan 8.150 nan 0.000 0.443 450 E N -0.359 120.015 120.200 0.289 0.000 2.051 450 E HA -0.190 4.169 4.350 0.014 0.000 0.192 450 E C 2.249 178.946 176.600 0.162 0.000 0.991 450 E CA 1.390 57.939 56.400 0.248 0.000 0.799 450 E CB -0.185 29.703 29.700 0.314 0.000 0.748 450 E HN 0.561 nan 8.360 nan 0.000 0.449 451 S N -0.502 115.289 115.700 0.152 0.000 2.356 451 S HA -0.195 4.283 4.470 0.014 0.000 0.223 451 S C 1.774 176.439 174.600 0.108 0.000 1.032 451 S CA 1.344 59.608 58.200 0.107 0.000 1.005 451 S CB -0.531 62.729 63.200 0.100 0.000 0.867 451 S HN 0.467 nan 8.310 nan 0.000 0.449 452 F N 1.400 121.357 119.950 0.012 0.000 2.134 452 F HA 0.072 4.607 4.527 0.014 0.000 0.299 452 F C 1.778 177.573 175.800 -0.009 0.000 1.097 452 F CA 1.493 59.487 58.000 -0.011 0.000 1.264 452 F CB -0.099 38.882 39.000 -0.032 0.000 1.001 452 F HN 0.210 nan 8.300 nan 0.000 0.479 453 L N -0.799 120.508 121.223 0.140 0.000 2.202 453 L HA -0.017 4.331 4.340 0.014 0.000 0.205 453 L C 1.794 178.744 176.870 0.133 0.000 1.083 453 L CA 0.658 55.540 54.840 0.069 0.000 0.790 453 L CB -0.270 41.781 42.059 -0.013 0.000 0.942 453 L HN 0.118 nan 8.230 nan 0.000 0.452 454 L N -0.776 120.496 121.223 0.081 0.000 2.664 454 L HA 0.078 4.426 4.340 0.014 0.000 0.233 454 L C 2.239 179.056 176.870 -0.087 0.000 1.113 454 L CA 0.090 54.933 54.840 0.004 0.000 0.896 454 L CB 0.048 42.146 42.059 0.064 0.000 1.163 454 L HN 0.126 nan 8.230 nan 0.000 0.497 455 K N 0.188 120.548 120.400 -0.067 0.000 2.057 455 K HA -0.065 4.264 4.320 0.014 0.000 0.206 455 K C 0.887 177.408 176.600 -0.131 0.000 1.050 455 K CA 1.098 57.340 56.287 -0.076 0.000 0.935 455 K CB 0.205 32.676 32.500 -0.048 0.000 0.715 455 K HN 0.069 nan 8.250 nan 0.000 0.439 456 S N 1.328 116.924 115.700 -0.172 0.000 2.279 456 S HA 0.355 4.834 4.470 0.014 0.000 0.176 456 S C -2.752 171.700 174.600 -0.247 0.000 1.554 456 S CA -1.611 56.470 58.200 -0.198 0.000 1.242 456 S CB 0.851 63.956 63.200 -0.159 0.000 1.163 456 S HN 0.054 nan 8.310 nan 0.000 0.449 457 P HA 0.001 nan 4.420 nan 0.000 0.259 457 P C -0.581 176.581 177.300 -0.230 0.000 1.155 457 P CA 0.411 63.249 63.100 -0.436 0.000 0.759 457 P CB 0.107 31.148 31.700 -1.099 0.000 0.753 458 I N 2.642 123.166 120.570 -0.077 0.000 2.311 458 I HA 0.194 4.372 4.170 0.014 0.000 0.297 458 I C 1.026 177.123 176.117 -0.033 0.000 1.131 458 I CA -0.217 61.068 61.300 -0.025 0.000 1.289 458 I CB -0.072 37.974 38.000 0.077 0.000 1.446 458 I HN 0.358 nan 8.210 nan 0.000 0.524 459 A N 9.284 132.072 122.820 -0.053 0.000 2.257 459 A HA 0.759 5.088 4.320 0.014 0.000 0.289 459 A C -1.885 175.693 177.584 -0.010 0.000 1.095 459 A CA -1.057 50.961 52.037 -0.032 0.000 0.836 459 A CB 0.033 19.019 19.000 -0.024 0.000 1.111 459 A HN 0.524 nan 8.150 nan 0.000 0.497 466 R N 0.512 121.039 120.500 0.045 0.000 2.643 466 R HA 0.652 5.000 4.340 0.014 0.000 0.272 466 R C -0.717 175.630 176.300 0.078 0.000 0.995 466 R CA -0.966 55.159 56.100 0.041 0.000 1.032 466 R CB 1.490 31.811 30.300 0.036 0.000 1.126 466 R HN 0.154 nan 8.270 nan 0.000 0.505 467 V N 3.388 123.353 119.914 0.084 0.000 2.495 467 V HA 0.502 4.631 4.120 0.014 0.000 0.298 467 V C -0.234 175.970 176.094 0.183 0.000 1.031 467 V CA -0.600 61.787 62.300 0.146 0.000 0.871 467 V CB 1.713 33.624 31.823 0.147 0.000 0.988 467 V HN 0.574 nan 8.190 nan 0.000 0.432 468 I N 5.035 125.743 120.570 0.230 0.000 2.647 468 I HA 0.506 4.684 4.170 0.014 0.000 0.295 468 I C -0.958 175.288 176.117 0.216 0.000 1.078 468 I CA -0.591 60.849 61.300 0.232 0.000 1.048 468 I CB 2.311 40.444 38.000 0.221 0.000 1.239 468 I HN 0.320 nan 8.210 nan 0.000 0.421 469 L N 5.936 127.252 121.223 0.155 0.000 2.334 469 L HA 0.588 4.936 4.340 0.014 0.000 0.276 469 L C -0.884 175.989 176.870 0.006 0.000 1.014 469 L CA -0.887 53.931 54.840 -0.036 0.000 0.815 469 L CB 2.059 43.981 42.059 -0.227 0.000 1.268 469 L HN 0.338 nan 8.230 nan 0.000 0.428 470 I N 2.799 123.298 120.570 -0.118 0.000 2.410 470 I HA 0.377 4.555 4.170 0.014 0.000 0.286 470 I C -0.517 175.516 176.117 -0.140 0.000 1.009 470 I CA -0.276 61.025 61.300 0.001 0.000 1.111 470 I CB 1.440 39.461 38.000 0.036 0.000 1.262 470 I HN 0.331 nan 8.210 nan 0.000 0.443 471 F N 4.908 124.898 119.950 0.067 0.000 2.425 471 F HA 0.555 5.091 4.527 0.015 0.000 0.331 471 F C 0.353 176.214 175.800 0.101 0.000 1.085 471 F CA -0.329 57.685 58.000 0.024 0.000 1.028 471 F CB 1.268 40.258 39.000 -0.016 0.000 1.177 471 F HN 0.575 nan 8.300 nan 0.000 0.487 472 H N -1.153 118.039 119.070 0.202 0.000 3.123 472 H HA 0.595 5.159 4.556 0.014 0.000 0.346 472 H C -1.484 173.915 175.328 0.118 0.000 1.138 472 H CA -1.902 54.233 56.048 0.145 0.000 1.273 472 H CB 1.008 30.840 29.762 0.118 0.000 1.926 472 H HN 0.724 nan 8.280 nan 0.000 0.524 473 c N 2.701 121.422 118.600 0.201 0.000 2.890 473 c HA 0.337 4.916 4.570 0.014 0.000 0.264 473 c C -0.282 173.903 174.090 0.158 0.000 0.934 473 c CA -0.878 55.521 56.329 0.117 0.000 1.016 473 c CB -0.966 41.535 42.510 -0.015 0.000 1.704 473 c HN 0.857 nan 8.230 nan 0.000 0.671 474 E N 0.097 120.451 120.200 0.258 0.000 2.397 474 E HA 0.506 4.865 4.350 0.014 0.000 0.254 474 E C 0.271 177.018 176.600 0.246 0.000 1.231 474 E CA -0.188 56.301 56.400 0.149 0.000 0.954 474 E CB 0.143 29.890 29.700 0.079 0.000 1.024 474 E HN 0.603 nan 8.360 nan 0.000 0.481 475 F N -0.689 119.325 119.950 0.107 0.000 2.950 475 F HA -0.273 4.261 4.527 0.012 0.000 0.334 475 F C 0.437 176.282 175.800 0.074 0.000 0.979 475 F CA 0.651 58.708 58.000 0.094 0.000 1.140 475 F CB -1.846 37.222 39.000 0.113 0.000 1.281 475 F HN 0.352 nan 8.300 nan 0.000 0.734 476 S N -1.602 114.143 115.700 0.076 0.000 3.960 476 S HA 0.027 4.506 4.470 0.014 0.000 0.671 476 S C 0.769 175.426 174.600 0.096 0.000 1.405 476 S CA 0.123 58.375 58.200 0.086 0.000 1.519 476 S CB -0.785 62.481 63.200 0.111 0.000 0.362 476 S HN 1.542 nan 8.310 nan 0.000 1.244 477 S N 0.163 115.924 115.700 0.102 0.000 3.228 477 S HA -0.159 4.320 4.470 0.014 0.000 0.282 477 S C 0.101 174.758 174.600 0.094 0.000 1.286 477 S CA 1.562 59.827 58.200 0.109 0.000 1.066 477 S CB -0.971 62.312 63.200 0.138 0.000 1.277 477 S HN 1.079 nan 8.310 nan 0.000 0.661 478 E N -1.384 118.870 120.200 0.090 0.000 2.513 478 E HA -0.240 4.119 4.350 0.014 0.000 0.257 478 E C 1.029 177.654 176.600 0.042 0.000 1.098 478 E CA 1.092 57.545 56.400 0.088 0.000 0.752 478 E CB -1.512 28.252 29.700 0.106 0.000 1.324 478 E HN 0.743 nan 8.360 nan 0.000 0.403 479 R N -0.220 120.307 120.500 0.045 0.000 2.097 479 R HA -0.188 4.161 4.340 0.014 0.000 0.236 479 R C 2.421 178.716 176.300 -0.008 0.000 1.135 479 R CA 1.971 58.087 56.100 0.026 0.000 0.934 479 R CB -0.530 29.781 30.300 0.019 0.000 0.846 479 R HN 0.370 nan 8.270 nan 0.000 0.431 480 G N 1.582 110.388 108.800 0.010 0.000 2.587 480 G HA2 -0.236 3.732 3.960 0.014 0.000 0.217 480 G HA3 -0.236 3.732 3.960 0.014 0.000 0.217 480 G C -0.965 173.862 174.900 -0.122 0.000 1.240 480 G CA 0.865 45.963 45.100 -0.003 0.000 0.794 480 G HN 0.263 nan 8.290 nan 0.000 0.580 481 P HA -0.112 nan 4.420 nan 0.000 0.216 481 P C 1.922 179.073 177.300 -0.248 0.000 1.153 481 P CA 1.463 64.411 63.100 -0.254 0.000 0.858 481 P CB -0.083 31.372 31.700 -0.409 0.000 0.789 482 R N -1.102 119.302 120.500 -0.161 0.000 2.081 482 R HA -0.134 4.215 4.340 0.014 0.000 0.235 482 R C 2.172 178.411 176.300 -0.101 0.000 1.131 482 R CA 1.667 57.704 56.100 -0.106 0.000 0.960 482 R CB -0.697 29.572 30.300 -0.052 0.000 0.856 482 R HN 0.047 nan 8.270 nan 0.000 0.436 483 M N 0.092 119.600 119.600 -0.154 0.000 2.132 483 M HA -0.158 4.331 4.480 0.014 0.000 0.263 483 M C 2.279 178.320 176.300 -0.431 0.000 1.065 483 M CA 1.533 56.734 55.300 -0.166 0.000 1.122 483 M CB -0.704 31.817 32.600 -0.133 0.000 1.365 483 M HN 0.305 nan 8.290 nan 0.000 0.411 484 C N 0.455 119.289 119.300 -0.777 0.000 2.413 484 C HA -0.166 4.302 4.460 0.014 0.000 0.276 484 C C 2.777 177.536 174.990 -0.385 0.000 1.236 484 C CA 1.390 59.848 59.018 -0.934 0.000 1.735 484 C CB -0.957 26.378 27.740 -0.675 0.000 2.031 484 C HN 0.588 nan 8.230 nan 0.000 0.474 485 R N -0.929 119.429 120.500 -0.236 0.000 2.092 485 R HA -0.098 4.250 4.340 0.014 0.000 0.231 485 R C 2.111 178.383 176.300 -0.047 0.000 1.119 485 R CA 1.793 57.823 56.100 -0.115 0.000 0.970 485 R CB -0.694 29.553 30.300 -0.088 0.000 0.864 485 R HN 0.674 nan 8.270 nan 0.000 0.440 486 F N 1.655 121.521 119.950 -0.140 0.000 2.134 486 F HA -0.171 4.365 4.527 0.015 0.000 0.299 486 F C 1.962 177.737 175.800 -0.042 0.000 1.097 486 F CA 1.234 59.188 58.000 -0.078 0.000 1.264 486 F CB -0.063 38.894 39.000 -0.071 0.000 1.001 486 F HN -0.152 nan 8.300 nan 0.000 0.479 487 I N 0.597 121.056 120.570 -0.186 0.000 2.286 487 I HA -0.228 3.950 4.170 0.014 0.000 0.248 487 I C 2.477 178.509 176.117 -0.141 0.000 1.115 487 I CA 1.219 62.409 61.300 -0.183 0.000 1.392 487 I CB -1.309 36.737 38.000 0.078 0.000 1.065 487 I HN 0.178 nan 8.210 nan 0.000 0.418 488 R N 1.563 122.003 120.500 -0.100 0.000 2.081 488 R HA -0.197 4.151 4.340 0.014 0.000 0.235 488 R C 2.166 178.415 176.300 -0.085 0.000 1.131 488 R CA 1.826 57.895 56.100 -0.052 0.000 0.960 488 R CB -0.676 29.599 30.300 -0.042 0.000 0.856 488 R HN 0.494 nan 8.270 nan 0.000 0.436 489 E N -0.237 119.876 120.200 -0.144 0.000 2.058 489 E HA -0.227 4.131 4.350 0.014 0.000 0.194 489 E C 1.563 178.060 176.600 -0.172 0.000 0.997 489 E CA 1.091 57.408 56.400 -0.139 0.000 0.801 489 E CB 0.005 29.619 29.700 -0.144 0.000 0.746 489 E HN 0.152 nan 8.360 nan 0.000 0.450 490 R N 0.821 121.131 120.500 -0.318 0.000 2.115 490 R HA -0.081 4.267 4.340 0.014 0.000 0.230 490 R C 1.982 178.234 176.300 -0.080 0.000 1.111 490 R CA 1.196 57.147 56.100 -0.249 0.000 0.976 490 R CB -0.861 29.186 30.300 -0.423 0.000 0.870 490 R HN 0.346 nan 8.270 nan 0.000 0.445 491 D N 0.657 121.035 120.400 -0.036 0.000 2.117 491 D HA -0.109 4.539 4.640 0.014 0.000 0.198 491 D C 1.824 178.124 176.300 0.001 0.000 0.982 491 D CA 0.897 54.931 54.000 0.056 0.000 0.828 491 D CB 0.202 41.058 40.800 0.093 0.000 0.967 491 D HN -0.053 nan 8.370 nan 0.000 0.464 492 R N 0.405 120.893 120.500 -0.019 0.000 2.081 492 R HA -0.013 4.335 4.340 0.014 0.000 0.235 492 R C 2.208 178.509 176.300 0.002 0.000 1.131 492 R CA 1.066 57.164 56.100 -0.004 0.000 0.960 492 R CB -0.946 29.369 30.300 0.023 0.000 0.856 492 R HN 0.186 nan 8.270 nan 0.000 0.436 493 A N 0.853 123.667 122.820 -0.010 0.000 2.019 493 A HA -0.096 4.233 4.320 0.014 0.000 0.219 493 A C 1.995 179.585 177.584 0.010 0.000 1.164 493 A CA 1.597 53.631 52.037 -0.004 0.000 0.644 493 A CB -0.247 18.741 19.000 -0.020 0.000 0.805 493 A HN 0.223 nan 8.150 nan 0.000 0.449 494 V N -3.552 116.377 119.914 0.025 0.000 3.444 494 V HA 0.318 4.447 4.120 0.014 0.000 0.308 494 V C -0.059 176.051 176.094 0.026 0.000 1.371 494 V CA -0.506 61.827 62.300 0.055 0.000 1.141 494 V CB -0.822 31.076 31.823 0.125 0.000 1.037 494 V HN 0.365 nan 8.190 nan 0.000 0.433 495 N N 0.609 119.292 118.700 -0.029 0.000 2.380 495 N HA 0.426 5.175 4.740 0.014 0.000 0.290 495 N C -1.528 173.954 175.510 -0.047 0.000 1.236 495 N CA -0.521 52.471 53.050 -0.098 0.000 0.780 495 N CB 2.193 40.557 38.487 -0.204 0.000 1.438 495 N HN 0.219 nan 8.380 nan 0.000 0.491 496 D N 1.134 121.498 120.400 -0.060 0.000 2.280 496 D HA 0.082 4.731 4.640 0.014 0.000 0.243 496 D C -0.199 176.106 176.300 0.009 0.000 1.129 496 D CA -0.026 53.971 54.000 -0.005 0.000 0.848 496 D CB 0.751 41.541 40.800 -0.017 0.000 1.107 496 D HN 0.360 nan 8.370 nan 0.000 0.471 497 Y N 4.587 124.854 120.300 -0.056 0.000 2.811 497 Y HA -0.008 4.550 4.550 0.014 0.000 0.334 497 Y C -1.060 174.820 175.900 -0.033 0.000 1.247 497 Y CA -0.509 57.565 58.100 -0.044 0.000 1.526 497 Y CB 0.800 39.254 38.460 -0.011 0.000 1.284 497 Y HN 0.302 nan 8.280 nan 0.000 0.586 498 P HA 0.148 nan 4.420 nan 0.000 0.269 498 P C -0.570 176.409 177.300 -0.535 0.000 1.478 498 P CA -0.051 62.460 63.100 -0.980 0.000 1.045 498 P CB 0.333 31.344 31.700 -1.149 0.000 1.512 499 S N 0.650 116.140 115.700 -0.349 0.000 2.563 499 S HA 0.275 4.754 4.470 0.014 0.000 0.284 499 S C 0.304 174.692 174.600 -0.352 0.000 1.331 499 S CA 0.370 58.374 58.200 -0.328 0.000 1.047 499 S CB 0.134 63.166 63.200 -0.279 0.000 0.859 499 S HN 0.138 nan 8.310 nan 0.000 0.514 500 L N 1.148 122.142 121.223 -0.383 0.000 2.469 500 L HA 0.379 4.727 4.340 0.014 0.000 0.256 500 L C -0.411 176.200 176.870 -0.431 0.000 1.006 500 L CA -0.786 53.835 54.840 -0.365 0.000 0.832 500 L CB 1.286 43.202 42.059 -0.238 0.000 1.421 500 L HN 0.582 nan 8.230 nan 0.000 0.410 501 Y N -0.259 119.871 120.300 -0.284 0.000 2.365 501 Y HA 0.066 4.624 4.550 0.014 0.000 0.293 501 Y C 0.219 175.662 175.900 -0.762 0.000 1.119 501 Y CA 0.618 58.391 58.100 -0.546 0.000 1.203 501 Y CB 0.202 38.252 38.460 -0.684 0.000 1.026 501 Y HN 0.301 nan 8.280 nan 0.000 0.549 502 Y N 0.530 120.878 120.300 0.080 0.000 2.658 502 Y HA 0.328 4.887 4.550 0.014 0.000 0.362 502 Y C -1.884 173.997 175.900 -0.032 0.000 1.017 502 Y CA -3.314 54.811 58.100 0.041 0.000 1.134 502 Y CB 0.418 38.933 38.460 0.092 0.000 1.144 502 Y HN -0.048 nan 8.280 nan 0.000 0.655 503 P HA -0.123 nan 4.420 nan 0.000 0.229 503 P C 0.059 177.255 177.300 -0.175 0.000 1.160 503 P CA 0.988 64.000 63.100 -0.146 0.000 0.777 503 P CB 0.851 32.411 31.700 -0.234 0.000 0.814 504 E N 0.389 120.532 120.200 -0.095 0.000 2.235 504 E HA 0.454 4.813 4.350 0.014 0.000 0.252 504 E C -0.910 175.678 176.600 -0.021 0.000 0.886 504 E CA -0.436 55.869 56.400 -0.159 0.000 0.767 504 E CB 0.658 30.261 29.700 -0.162 0.000 1.205 504 E HN -0.033 nan 8.360 nan 0.000 0.421 505 M N 3.487 123.046 119.600 -0.069 0.000 2.386 505 M HA 0.437 4.925 4.480 0.014 0.000 0.293 505 M C -1.449 174.773 176.300 -0.131 0.000 1.120 505 M CA -0.758 54.573 55.300 0.052 0.000 0.909 505 M CB 1.885 34.626 32.600 0.236 0.000 1.661 505 M HN 0.404 nan 8.290 nan 0.000 0.452 506 Y N 1.511 121.910 120.300 0.164 0.000 2.633 506 Y HA 0.675 5.233 4.550 0.014 0.000 0.339 506 Y C -0.342 175.589 175.900 0.052 0.000 1.045 506 Y CA -1.145 56.987 58.100 0.054 0.000 1.098 506 Y CB 1.664 40.138 38.460 0.023 0.000 1.296 506 Y HN 0.414 nan 8.280 nan 0.000 0.494 507 I N 2.537 123.144 120.570 0.062 0.000 2.441 507 I HA 0.210 4.388 4.170 0.014 0.000 0.295 507 I C -0.799 175.377 176.117 0.098 0.000 0.994 507 I CA -0.845 60.449 61.300 -0.010 0.000 1.144 507 I CB 1.624 39.360 38.000 -0.439 0.000 1.314 507 I HN 0.411 nan 8.210 nan 0.000 0.445 508 L N 6.773 128.099 121.223 0.172 0.000 2.325 508 L HA 0.238 4.586 4.340 0.014 0.000 0.284 508 L C 0.306 177.309 176.870 0.222 0.000 1.089 508 L CA -0.331 54.600 54.840 0.151 0.000 0.836 508 L CB 0.098 42.197 42.059 0.066 0.000 1.184 508 L HN 0.425 nan 8.230 nan 0.000 0.444 509 K N 4.781 125.338 120.400 0.261 0.000 2.453 509 K HA 0.386 4.714 4.320 0.014 0.000 0.280 509 K C 1.104 177.790 176.600 0.144 0.000 1.045 509 K CA 1.149 57.585 56.287 0.248 0.000 1.059 509 K CB -0.148 32.449 32.500 0.160 0.000 0.901 509 K HN 0.892 nan 8.250 nan 0.000 0.475 510 G N 2.612 111.485 108.800 0.121 0.000 2.176 510 G HA2 -0.214 3.755 3.960 0.014 0.000 0.253 510 G HA3 -0.214 3.755 3.960 0.014 0.000 0.253 510 G C 0.920 175.914 174.900 0.157 0.000 0.979 510 G CA 0.240 45.402 45.100 0.104 0.000 0.641 510 G HN 1.461 nan 8.290 nan 0.000 0.530 511 G N -0.719 108.177 108.800 0.159 0.000 2.591 511 G HA2 -0.168 3.800 3.960 0.014 0.000 0.278 511 G HA3 -0.168 3.800 3.960 0.014 0.000 0.278 511 G C 0.575 175.523 174.900 0.079 0.000 1.293 511 G CA 1.023 46.223 45.100 0.166 0.000 0.930 511 G HN 1.518 nan 8.290 nan 0.000 0.562 512 Y N 1.350 121.633 120.300 -0.028 0.000 2.242 512 Y HA -0.031 4.527 4.550 0.013 0.000 0.291 512 Y C 2.955 178.837 175.900 -0.031 0.000 1.137 512 Y CA 2.608 60.687 58.100 -0.034 0.000 1.181 512 Y CB -0.221 38.279 38.460 0.065 0.000 0.989 512 Y HN 0.626 nan 8.280 nan 0.000 0.527 513 K N -0.019 120.361 120.400 -0.032 0.000 2.113 513 K HA -0.203 4.125 4.320 0.014 0.000 0.208 513 K C 1.529 178.009 176.600 -0.200 0.000 1.047 513 K CA 1.928 57.996 56.287 -0.364 0.000 0.928 513 K CB -0.004 32.437 32.500 -0.100 0.000 0.716 513 K HN 0.279 nan 8.250 nan 0.000 0.446 514 E N -0.638 119.546 120.200 -0.027 0.000 2.400 514 E HA -0.064 4.295 4.350 0.014 0.000 0.195 514 E C 1.524 178.091 176.600 -0.054 0.000 1.012 514 E CA 0.314 56.699 56.400 -0.025 0.000 0.875 514 E CB -0.047 29.679 29.700 0.042 0.000 0.859 514 E HN 0.308 nan 8.360 nan 0.000 0.498 515 F N 0.717 120.552 119.950 -0.192 0.000 2.149 515 F HA -0.099 4.436 4.527 0.014 0.000 0.294 515 F C 2.073 177.745 175.800 -0.214 0.000 1.095 515 F CA 0.663 58.559 58.000 -0.173 0.000 1.276 515 F CB -0.242 38.647 39.000 -0.186 0.000 1.023 515 F HN -0.048 nan 8.300 nan 0.000 0.480 516 F N 3.008 122.668 119.950 -0.483 0.000 2.091 516 F HA -0.117 4.418 4.527 0.014 0.000 0.299 516 F C -0.815 174.767 175.800 -0.364 0.000 1.103 516 F CA 1.301 58.990 58.000 -0.519 0.000 1.228 516 F CB -2.003 36.552 39.000 -0.741 0.000 0.984 516 F HN -0.038 nan 8.300 nan 0.000 0.477 517 P HA -0.106 nan 4.420 nan 0.000 0.237 517 P C 0.941 177.926 177.300 -0.526 0.000 1.178 517 P CA 1.086 63.837 63.100 -0.581 0.000 0.766 517 P CB -0.004 31.500 31.700 -0.328 0.000 0.876 518 Q N -0.901 118.552 119.800 -0.577 0.000 2.226 518 Q HA 0.025 4.374 4.340 0.014 0.000 0.199 518 Q C 0.626 175.997 176.000 -1.048 0.000 0.945 518 Q CA 1.130 56.494 55.803 -0.732 0.000 0.861 518 Q CB 0.123 28.454 28.738 -0.677 0.000 0.953 518 Q HN 0.554 nan 8.270 nan 0.000 0.490 519 H N 0.296 118.994 119.070 -0.619 0.000 2.439 519 H HA 0.186 4.751 4.556 0.014 0.000 0.228 519 H C -1.767 173.449 175.328 -0.188 0.000 1.423 519 H CA -1.414 54.389 56.048 -0.408 0.000 1.386 519 H CB 1.285 30.667 29.762 -0.633 0.000 1.641 519 H HN 0.073 nan 8.280 nan 0.000 0.508 520 P HA -0.152 nan 4.420 nan 0.000 0.219 520 P C 1.208 178.613 177.300 0.177 0.000 1.146 520 P CA 1.039 64.111 63.100 -0.047 0.000 0.808 520 P CB 0.618 32.133 31.700 -0.308 0.000 0.779 521 N N -1.143 117.647 118.700 0.149 0.000 2.521 521 N HA -0.010 4.739 4.740 0.014 0.000 0.188 521 N C 0.560 176.083 175.510 0.022 0.000 1.146 521 N CA 0.252 53.346 53.050 0.074 0.000 0.893 521 N CB -0.701 37.776 38.487 -0.016 0.000 0.975 521 N HN 0.056 nan 8.380 nan 0.000 0.451 522 F N -0.805 119.252 119.950 0.178 0.000 2.641 522 F HA 0.321 4.857 4.527 0.014 0.000 0.302 522 F C 0.308 176.298 175.800 0.318 0.000 1.098 522 F CA -0.407 57.743 58.000 0.251 0.000 1.318 522 F CB 0.108 39.314 39.000 0.344 0.000 1.035 522 F HN -0.079 nan 8.300 nan 0.000 0.551 523 C N -0.216 119.325 119.300 0.401 0.000 2.667 523 C HA 0.713 5.182 4.460 0.014 0.000 0.323 523 C C -0.263 174.790 174.990 0.105 0.000 1.214 523 C CA -0.999 58.224 59.018 0.343 0.000 1.721 523 C CB 1.836 29.900 27.740 0.539 0.000 2.275 523 C HN 0.432 nan 8.230 nan 0.000 0.491 524 E N 1.901 122.016 120.200 -0.141 0.000 2.406 524 E HA 0.351 4.710 4.350 0.014 0.000 0.297 524 E C -2.790 173.449 176.600 -0.602 0.000 0.917 524 E CA -0.940 55.293 56.400 -0.279 0.000 0.795 524 E CB 2.149 31.723 29.700 -0.211 0.000 1.285 524 E HN 0.446 nan 8.360 nan 0.000 0.400 525 P HA 0.016 nan 4.420 nan 0.000 0.275 525 P C -0.615 176.644 177.300 -0.069 0.000 1.266 525 P CA -0.205 62.812 63.100 -0.139 0.000 0.793 525 P CB 0.575 32.216 31.700 -0.098 0.000 1.074 526 Q N 0.577 120.400 119.800 0.039 0.000 3.026 526 Q HA 0.165 4.514 4.340 0.014 0.000 0.258 526 Q C -0.379 175.698 176.000 0.129 0.000 1.388 526 Q CA 0.456 56.382 55.803 0.205 0.000 1.000 526 Q CB -0.202 28.687 28.738 0.251 0.000 1.634 526 Q HN 0.348 nan 8.270 nan 0.000 0.571 527 D N -0.199 120.047 120.400 -0.256 0.000 2.677 527 D HA 0.274 4.922 4.640 0.014 0.000 0.298 527 D C -1.985 173.966 176.300 -0.581 0.000 1.250 527 D CA -0.550 53.248 54.000 -0.337 0.000 0.888 527 D CB 1.613 42.349 40.800 -0.106 0.000 1.397 527 D HN 0.101 nan 8.370 nan 0.000 0.461 528 Y N 1.232 121.291 120.300 -0.402 0.000 2.396 528 Y HA 0.496 5.054 4.550 0.013 0.000 0.332 528 Y C -1.484 174.370 175.900 -0.077 0.000 1.034 528 Y CA -0.873 57.114 58.100 -0.187 0.000 1.057 528 Y CB 1.171 39.580 38.460 -0.085 0.000 1.220 528 Y HN 0.352 nan 8.280 nan 0.000 0.440 529 R N 8.005 128.280 120.500 -0.375 0.000 2.371 529 R HA 0.538 4.886 4.340 0.014 0.000 0.312 529 R C -2.973 173.004 176.300 -0.538 0.000 0.980 529 R CA -1.934 53.886 56.100 -0.466 0.000 0.867 529 R CB 1.217 31.272 30.300 -0.408 0.000 1.163 529 R HN 0.443 nan 8.270 nan 0.000 0.492 530 P HA -0.025 nan 4.420 nan 0.000 0.269 530 P C 0.586 177.852 177.300 -0.057 0.000 1.215 530 P CA -0.125 62.756 63.100 -0.365 0.000 0.780 530 P CB 0.685 32.194 31.700 -0.319 0.000 0.898 531 M N 2.306 121.912 119.600 0.010 0.000 2.149 531 M HA -0.175 4.314 4.480 0.014 0.000 0.261 531 M C 0.566 177.048 176.300 0.303 0.000 1.064 531 M CA 1.871 57.250 55.300 0.131 0.000 1.102 531 M CB -0.157 32.487 32.600 0.074 0.000 1.369 531 M HN 0.226 nan 8.290 nan 0.000 0.408 532 N N 0.303 119.112 118.700 0.183 0.000 2.346 532 N HA -0.028 4.720 4.740 0.014 0.000 0.225 532 N C -0.391 175.214 175.510 0.159 0.000 1.144 532 N CA 0.088 53.242 53.050 0.174 0.000 0.837 532 N CB -0.533 38.022 38.487 0.114 0.000 1.069 532 N HN 0.417 nan 8.380 nan 0.000 0.487 533 H N 1.926 121.060 119.070 0.107 0.000 3.107 533 H HA -0.026 4.538 4.556 0.014 0.000 0.301 533 H C 0.875 176.295 175.328 0.153 0.000 0.981 533 H CA 0.900 57.011 56.048 0.106 0.000 1.443 533 H CB 0.757 30.590 29.762 0.119 0.000 1.479 533 H HN 0.255 nan 8.280 nan 0.000 0.564 534 E N 3.464 123.658 120.200 -0.009 0.000 2.169 534 E HA -0.230 4.128 4.350 0.014 0.000 0.202 534 E C 1.650 178.351 176.600 0.167 0.000 1.016 534 E CA 1.537 57.967 56.400 0.050 0.000 0.817 534 E CB 0.076 29.738 29.700 -0.063 0.000 0.736 534 E HN 0.731 nan 8.360 nan 0.000 0.462 535 A N -0.364 122.720 122.820 0.439 0.000 2.238 535 A HA 0.002 4.331 4.320 0.014 0.000 0.208 535 A C 0.853 178.263 177.584 -0.290 0.000 1.177 535 A CA 0.377 52.471 52.037 0.096 0.000 0.804 535 A CB 0.013 19.048 19.000 0.059 0.000 0.823 535 A HN 0.147 nan 8.150 nan 0.000 0.482 536 F N -0.565 119.363 119.950 -0.036 0.000 2.805 536 F HA 0.279 4.813 4.527 0.013 0.000 0.317 536 F C 1.389 177.024 175.800 -0.274 0.000 1.146 536 F CA -0.558 57.262 58.000 -0.300 0.000 1.265 536 F CB 0.301 38.903 39.000 -0.664 0.000 0.992 536 F HN 0.040 nan 8.300 nan 0.000 0.511 537 K N 0.162 120.560 120.400 -0.003 0.000 2.152 537 K HA -0.153 4.176 4.320 0.014 0.000 0.206 537 K C 1.009 177.592 176.600 -0.029 0.000 1.048 537 K CA 1.551 57.844 56.287 0.009 0.000 0.933 537 K CB 0.005 32.513 32.500 0.012 0.000 0.721 537 K HN 0.195 nan 8.250 nan 0.000 0.447 538 D N 0.646 121.002 120.400 -0.074 0.000 2.213 538 D HA -0.073 4.575 4.640 0.014 0.000 0.205 538 D C 1.634 177.897 176.300 -0.062 0.000 0.961 538 D CA 0.904 54.864 54.000 -0.066 0.000 0.853 538 D CB 0.120 40.873 40.800 -0.078 0.000 0.967 538 D HN 0.159 nan 8.370 nan 0.000 0.496 539 E N 0.831 120.960 120.200 -0.118 0.000 2.150 539 E HA -0.075 4.283 4.350 0.014 0.000 0.193 539 E C 2.096 178.702 176.600 0.011 0.000 0.985 539 E CA 0.139 56.488 56.400 -0.085 0.000 0.814 539 E CB -0.157 29.416 29.700 -0.211 0.000 0.752 539 E HN 0.214 nan 8.360 nan 0.000 0.466 540 L N 0.840 122.051 121.223 -0.021 0.000 1.994 540 L HA -0.248 4.101 4.340 0.014 0.000 0.208 540 L C 1.861 178.772 176.870 0.070 0.000 1.071 540 L CA 1.653 56.611 54.840 0.197 0.000 0.745 540 L CB -0.056 42.161 42.059 0.263 0.000 0.892 540 L HN 0.024 nan 8.230 nan 0.000 0.431 541 K N -0.866 119.548 120.400 0.024 0.000 2.026 541 K HA -0.154 4.175 4.320 0.014 0.000 0.208 541 K C 1.926 178.507 176.600 -0.032 0.000 1.048 541 K CA 1.992 58.264 56.287 -0.025 0.000 0.929 541 K CB -0.441 32.034 32.500 -0.042 0.000 0.713 541 K HN 0.387 nan 8.250 nan 0.000 0.439 542 T N 1.113 115.668 114.554 0.001 0.000 2.665 542 T HA -0.186 4.172 4.350 0.014 0.000 0.268 542 T C 1.518 176.230 174.700 0.020 0.000 1.035 542 T CA 1.434 63.542 62.100 0.013 0.000 1.151 542 T CB -0.344 68.551 68.868 0.045 0.000 0.862 542 T HN 0.157 nan 8.240 nan 0.000 0.438 543 F N 1.989 121.882 119.950 -0.095 0.000 2.206 543 F HA 0.010 4.545 4.527 0.013 0.000 0.298 543 F C 2.439 178.126 175.800 -0.188 0.000 1.090 543 F CA 0.849 58.757 58.000 -0.154 0.000 1.323 543 F CB -0.085 38.760 39.000 -0.259 0.000 1.028 543 F HN -0.130 nan 8.300 nan 0.000 0.492 544 R N 0.494 120.905 120.500 -0.148 0.000 2.117 544 R HA -0.144 4.205 4.340 0.014 0.000 0.243 544 R C 2.082 178.379 176.300 -0.004 0.000 1.143 544 R CA 1.282 57.325 56.100 -0.097 0.000 0.968 544 R CB -1.236 29.023 30.300 -0.068 0.000 0.863 544 R HN 0.368 nan 8.270 nan 0.000 0.444 545 L N 0.693 121.887 121.223 -0.049 0.000 2.622 545 L HA -0.062 4.287 4.340 0.014 0.000 0.233 545 L C 1.450 178.349 176.870 0.048 0.000 1.156 545 L CA 0.901 55.785 54.840 0.074 0.000 0.866 545 L CB -0.144 41.907 42.059 -0.014 0.000 0.980 545 L HN 0.067 nan 8.230 nan 0.000 0.448 546 K N -0.645 119.661 120.400 -0.156 0.000 2.358 546 K HA 0.095 4.424 4.320 0.014 0.000 0.200 546 K C 0.861 177.312 176.600 -0.248 0.000 1.030 546 K CA -0.017 56.115 56.287 -0.260 0.000 1.097 546 K CB 0.559 32.756 32.500 -0.504 0.000 0.862 546 K HN 0.264 nan 8.250 nan 0.000 0.534 547 T N -1.394 113.071 114.554 -0.150 0.000 2.882 547 T HA 0.146 4.505 4.350 0.014 0.000 0.287 547 T C 1.052 175.645 174.700 -0.179 0.000 1.014 547 T CA -0.692 61.334 62.100 -0.122 0.000 1.049 547 T CB 2.055 70.927 68.868 0.008 0.000 1.001 547 T HN 0.069 nan 8.240 nan 0.000 0.525 548 R N 0.628 121.005 120.500 -0.206 0.000 2.148 548 R HA 0.028 4.376 4.340 0.014 0.000 0.223 548 R C 0.327 176.404 176.300 -0.372 0.000 1.088 548 R CA 1.009 56.956 56.100 -0.256 0.000 0.985 548 R CB -0.158 30.013 30.300 -0.216 0.000 0.880 548 R HN 0.883 nan 8.270 nan 0.000 0.451 549 S N -2.007 113.471 115.700 -0.369 0.000 2.567 549 S HA 0.446 4.925 4.470 0.014 0.000 0.270 549 S C -1.428 173.024 174.600 -0.246 0.000 1.152 549 S CA -1.177 56.724 58.200 -0.498 0.000 0.835 549 S CB 0.638 63.659 63.200 -0.298 0.000 1.115 549 S HN 0.358 nan 8.310 nan 0.000 0.459 550 W N 0.000 121.292 121.300 -0.013 0.000 2.388 550 W HA 0.000 4.667 4.660 0.012 0.000 0.303 550 W CA 0.000 57.348 57.345 0.005 0.000 1.226 550 W CB 0.000 29.463 29.460 0.006 0.000 1.126 550 W HN 0.000 nan 8.180 nan 0.000 0.535