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 2fhd_1_C DATA FIRST_RESID 361 DATA SEQUENCE SFKNRVLAFF KGYPSFYYPA TLVAPVHSAV TSSIXYKVQF DDATXSTVNS DATA SEQUENCE NQIKRFFLKK GDVVQSTRLG KIKHTVVKTF RSTNEQLSLI AVDALNNDXV DATA SEQUENCE ILAHGEIEVT VPISTIYVAP VNIRRFQGRD LSFSTLKDXK FE 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 361 S HA 0.000 nan 4.470 nan 0.000 0.327 361 S C 0.000 174.465 174.600 -0.226 0.000 1.055 361 S CA 0.000 58.159 58.200 -0.069 0.000 1.107 361 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 362 F N 2.885 122.842 119.950 0.012 0.000 1.951 362 F HA -0.399 4.128 4.527 0.001 0.000 0.264 362 F C 1.110 176.920 175.800 0.016 0.000 0.973 362 F CA 2.321 60.328 58.000 0.011 0.000 1.517 362 F CB -1.844 37.150 39.000 -0.010 0.000 1.007 362 F HN 0.409 nan 8.300 nan 0.000 0.422 363 K N 0.544 120.671 120.400 -0.455 0.000 2.519 363 K HA -0.069 4.252 4.320 0.001 0.000 0.196 363 K C 0.980 177.556 176.600 -0.040 0.000 1.041 363 K CA 1.082 57.233 56.287 -0.226 0.000 0.954 363 K CB -0.420 31.863 32.500 -0.361 0.000 0.774 363 K HN 0.527 nan 8.250 nan 0.000 0.480 364 N N 0.767 119.462 118.700 -0.009 0.000 2.336 364 N HA -0.008 4.733 4.740 0.001 0.000 0.189 364 N C -0.257 175.305 175.510 0.087 0.000 1.113 364 N CA 0.221 53.288 53.050 0.029 0.000 0.858 364 N CB 0.375 38.867 38.487 0.008 0.000 0.970 364 N HN 0.028 nan 8.380 nan 0.000 0.471 365 R N 1.476 122.072 120.500 0.161 0.000 2.449 365 R HA 0.129 4.470 4.340 0.001 0.000 0.296 365 R C 0.314 176.792 176.300 0.297 0.000 1.047 365 R CA 0.020 56.277 56.100 0.262 0.000 1.018 365 R CB 0.314 30.845 30.300 0.384 0.000 0.962 365 R HN -0.070 nan 8.270 nan 0.000 0.428 366 V N 0.219 120.266 119.914 0.222 0.000 3.130 366 V HA 0.569 4.690 4.120 0.001 0.000 0.310 366 V C -0.336 175.772 176.094 0.023 0.000 1.158 366 V CA -1.289 61.103 62.300 0.153 0.000 1.029 366 V CB 2.387 34.240 31.823 0.049 0.000 1.057 366 V HN 0.537 nan 8.190 nan 0.000 0.436 367 L N 2.661 123.900 121.223 0.028 0.000 2.257 367 L HA 0.838 5.178 4.340 0.001 0.000 0.290 367 L C 0.349 177.375 176.870 0.260 0.000 1.044 367 L CA -0.302 54.556 54.840 0.030 0.000 0.810 367 L CB 1.262 43.342 42.059 0.036 0.000 1.193 367 L HN 1.022 nan 8.230 nan 0.000 0.425 368 A N 3.613 126.568 122.820 0.225 0.000 2.350 368 A HA 0.564 4.885 4.320 0.001 0.000 0.324 368 A C -0.938 176.719 177.584 0.122 0.000 1.118 368 A CA -0.514 51.611 52.037 0.146 0.000 0.783 368 A CB 0.989 19.929 19.000 -0.099 0.000 1.236 368 A HN 0.527 nan 8.150 nan 0.000 0.457 369 F N 2.298 121.984 119.950 -0.439 0.000 2.538 369 F HA 0.429 4.956 4.527 0.001 0.000 0.371 369 F C -0.401 175.475 175.800 0.126 0.000 1.087 369 F CA -0.330 57.328 58.000 -0.570 0.000 1.250 369 F CB 0.256 38.830 39.000 -0.710 0.000 1.110 369 F HN 0.464 nan 8.300 nan 0.000 0.570 370 F N 7.022 126.593 119.950 -0.631 0.000 2.405 370 F HA 0.350 4.878 4.527 0.001 0.000 0.355 370 F C 0.642 175.908 175.800 -0.890 0.000 1.121 370 F CA -0.787 56.912 58.000 -0.503 0.000 1.112 370 F CB 1.091 39.856 39.000 -0.391 0.000 1.126 370 F HN 0.510 nan 8.300 nan 0.000 0.481 371 K N 3.952 123.743 120.400 -1.016 0.000 2.062 371 K HA 0.171 4.492 4.320 0.001 0.000 0.205 371 K C 1.454 177.540 176.600 -0.856 0.000 1.051 371 K CA 0.853 56.722 56.287 -0.696 0.000 0.941 371 K CB -0.674 31.655 32.500 -0.284 0.000 0.719 371 K HN 0.786 nan 8.250 nan 0.000 0.440 372 G N -0.550 107.366 108.800 -1.473 0.000 2.680 372 G HA2 -0.110 3.851 3.960 0.001 0.000 0.274 372 G HA3 -0.110 3.851 3.960 0.001 0.000 0.274 372 G C -0.865 173.726 174.900 -0.516 0.000 1.292 372 G CA -0.163 44.298 45.100 -1.065 0.000 1.007 372 G HN 0.273 nan 8.290 nan 0.000 0.578 373 Y N 1.058 121.295 120.300 -0.105 0.000 2.323 373 Y HA 0.536 5.087 4.550 0.001 0.000 0.331 373 Y C -1.756 174.242 175.900 0.164 0.000 1.092 373 Y CA -1.991 56.104 58.100 -0.008 0.000 1.150 373 Y CB 1.443 39.884 38.460 -0.031 0.000 1.200 373 Y HN 0.364 nan 8.280 nan 0.000 0.472 374 P HA 0.292 nan 4.420 nan 0.000 0.279 374 P C -1.320 175.665 177.300 -0.525 0.000 1.252 374 P CA -0.650 61.821 63.100 -1.048 0.000 0.811 374 P CB 1.355 32.491 31.700 -0.940 0.000 1.035 375 S N 1.275 116.535 115.700 -0.734 0.000 2.466 375 S HA 0.521 4.991 4.470 0.001 0.000 0.313 375 S C -0.686 173.500 174.600 -0.690 0.000 1.078 375 S CA -0.134 57.687 58.200 -0.632 0.000 1.115 375 S CB -0.962 61.981 63.200 -0.428 0.000 1.006 375 S HN 0.241 nan 8.310 nan 0.000 0.487 376 F N 0.592 120.370 119.950 -0.287 0.000 2.706 376 F HA 0.517 5.044 4.527 0.001 0.000 0.328 376 F C -0.565 175.050 175.800 -0.308 0.000 1.123 376 F CA -1.471 56.396 58.000 -0.221 0.000 0.978 376 F CB 0.819 39.553 39.000 -0.442 0.000 1.404 376 F HN 0.254 nan 8.300 nan 0.000 0.497 377 Y N 0.543 120.859 120.300 0.026 0.000 2.308 377 Y HA 0.468 5.019 4.550 0.001 0.000 0.329 377 Y C -0.831 174.977 175.900 -0.153 0.000 1.111 377 Y CA -0.459 57.658 58.100 0.029 0.000 1.179 377 Y CB 0.507 38.995 38.460 0.046 0.000 1.201 377 Y HN 0.268 nan 8.280 nan 0.000 0.483 378 Y N 2.452 122.961 120.300 0.347 0.000 2.570 378 Y HA 0.469 5.020 4.550 0.002 0.000 0.345 378 Y C -2.375 173.590 175.900 0.108 0.000 1.014 378 Y CA -3.197 55.037 58.100 0.223 0.000 1.063 378 Y CB 1.291 39.859 38.460 0.180 0.000 1.272 378 Y HN 0.436 nan 8.280 nan 0.000 0.477 379 P HA 0.256 nan 4.420 nan 0.000 0.265 379 P C -1.050 176.282 177.300 0.054 0.000 1.193 379 P CA 0.489 63.488 63.100 -0.169 0.000 0.765 379 P CB 0.562 32.234 31.700 -0.046 0.000 0.823 380 A N 2.153 124.963 122.820 -0.017 0.000 2.610 380 A HA 0.678 4.999 4.320 0.001 0.000 0.291 380 A C -1.003 176.575 177.584 -0.010 0.000 1.086 380 A CA -0.421 51.559 52.037 -0.094 0.000 0.677 380 A CB 0.932 19.676 19.000 -0.426 0.000 1.278 380 A HN 0.337 nan 8.150 nan 0.000 0.414 381 T N 1.579 116.119 114.554 -0.023 0.000 2.771 381 T HA 0.461 4.812 4.350 0.001 0.000 0.281 381 T C -0.241 174.452 174.700 -0.011 0.000 0.982 381 T CA -0.222 61.890 62.100 0.020 0.000 0.978 381 T CB 0.781 69.671 68.868 0.037 0.000 0.930 381 T HN 0.745 nan 8.240 nan 0.000 0.447 382 L N 5.776 127.004 121.223 0.008 0.000 2.477 382 L HA 0.196 4.537 4.340 0.001 0.000 0.272 382 L C 0.821 177.702 176.870 0.018 0.000 1.157 382 L CA 0.597 55.443 54.840 0.011 0.000 0.889 382 L CB 0.178 42.248 42.059 0.018 0.000 1.158 382 L HN 0.552 nan 8.230 nan 0.000 0.473 383 V N 4.810 124.736 119.914 0.021 0.000 2.581 383 V HA 0.526 4.646 4.120 0.001 0.000 0.240 383 V C 0.769 176.874 176.094 0.018 0.000 1.054 383 V CA 0.891 63.203 62.300 0.020 0.000 1.076 383 V CB -0.305 31.530 31.823 0.019 0.000 0.748 383 V HN 0.978 nan 8.190 nan 0.000 0.474 384 A N -0.816 122.018 122.820 0.024 0.000 2.590 384 A HA 0.604 4.925 4.320 0.001 0.000 0.294 384 A C -2.501 175.048 177.584 -0.058 0.000 1.046 384 A CA -0.397 51.625 52.037 -0.026 0.000 0.684 384 A CB 0.410 19.407 19.000 -0.006 0.000 1.279 384 A HN -0.001 nan 8.150 nan 0.000 0.415 385 P HA 0.019 nan 4.420 nan 0.000 0.218 385 P C 0.275 177.422 177.300 -0.256 0.000 1.148 385 P CA 1.735 64.582 63.100 -0.421 0.000 0.822 385 P CB -0.459 30.818 31.700 -0.704 0.000 0.784 386 V N -0.377 119.573 119.914 0.061 0.000 3.625 386 V HA -0.210 3.910 4.120 0.001 0.000 0.501 386 V C 0.136 176.441 176.094 0.352 0.000 0.682 386 V CA 0.127 62.577 62.300 0.250 0.000 2.035 386 V CB -2.680 29.185 31.823 0.069 0.000 2.457 386 V HN 0.511 nan 8.190 nan 0.000 0.508 387 H N 4.670 123.882 119.070 0.236 0.000 2.705 387 H HA 0.610 5.167 4.556 0.001 0.000 0.291 387 H C 0.259 175.590 175.328 0.004 0.000 1.085 387 H CA 0.564 56.640 56.048 0.047 0.000 1.357 387 H CB 1.383 31.051 29.762 -0.157 0.000 1.419 387 H HN 0.965 nan 8.280 nan 0.000 0.462 388 S N 3.549 119.272 115.700 0.038 0.000 2.537 388 S HA 0.458 4.929 4.470 0.001 0.000 0.275 388 S C 1.337 175.832 174.600 -0.174 0.000 1.272 388 S CA -0.193 57.971 58.200 -0.060 0.000 1.050 388 S CB 0.664 63.869 63.200 0.008 0.000 0.961 388 S HN 0.819 nan 8.310 nan 0.000 0.496 389 A N 4.287 127.009 122.820 -0.163 0.000 1.972 389 A HA 0.028 4.348 4.320 0.001 0.000 0.219 389 A C 1.687 179.224 177.584 -0.079 0.000 1.169 389 A CA 1.711 53.659 52.037 -0.147 0.000 0.635 389 A CB -0.541 18.393 19.000 -0.109 0.000 0.810 389 A HN 0.843 nan 8.150 nan 0.000 0.446 390 V N -1.704 118.182 119.914 -0.046 0.000 3.307 390 V HA 0.102 4.223 4.120 0.001 0.000 0.253 390 V C 1.170 177.261 176.094 -0.005 0.000 1.149 390 V CA 1.235 63.522 62.300 -0.022 0.000 1.112 390 V CB -0.048 31.766 31.823 -0.015 0.000 0.777 390 V HN 0.453 nan 8.190 nan 0.000 0.464 391 T N -1.596 112.961 114.554 0.005 0.000 2.932 391 T HA 0.394 4.745 4.350 0.001 0.000 0.289 391 T C 0.718 175.452 174.700 0.057 0.000 1.039 391 T CA -0.058 62.058 62.100 0.026 0.000 1.024 391 T CB 1.991 70.876 68.868 0.029 0.000 1.090 391 T HN 0.039 nan 8.240 nan 0.000 0.496 392 S N 1.013 116.752 115.700 0.064 0.000 2.539 392 S HA 0.266 4.737 4.470 0.001 0.000 0.221 392 S C 0.583 175.227 174.600 0.073 0.000 0.987 392 S CA -0.312 57.943 58.200 0.092 0.000 0.929 392 S CB 0.245 63.486 63.200 0.068 0.000 0.832 392 S HN 0.677 nan 8.310 nan 0.000 0.492 393 S N 1.987 117.722 115.700 0.059 0.000 2.572 393 S HA 0.287 4.758 4.470 0.001 0.000 0.279 393 S C 0.302 174.928 174.600 0.044 0.000 1.341 393 S CA -0.405 57.825 58.200 0.051 0.000 1.043 393 S CB 0.533 63.762 63.200 0.049 0.000 0.887 393 S HN 0.492 nan 8.310 nan 0.000 0.516 397 K N 3.330 123.787 120.400 0.095 0.000 2.316 397 K HA 0.627 4.948 4.320 0.001 0.000 0.289 397 K C -0.932 175.693 176.600 0.041 0.000 1.070 397 K CA -0.404 55.920 56.287 0.062 0.000 0.928 397 K CB 0.469 32.996 32.500 0.046 0.000 1.039 397 K HN 0.475 nan 8.250 nan 0.000 0.480 398 V N 1.606 121.509 119.914 -0.018 0.000 2.769 398 V HA 0.513 4.634 4.120 0.001 0.000 0.312 398 V C -0.973 175.034 176.094 -0.146 0.000 1.061 398 V CA -0.896 61.332 62.300 -0.119 0.000 0.931 398 V CB 1.707 33.367 31.823 -0.271 0.000 1.010 398 V HN 0.823 nan 8.190 nan 0.000 0.433 399 Q N 2.975 122.702 119.800 -0.121 0.000 2.372 399 Q HA 0.516 4.856 4.340 0.001 0.000 0.259 399 Q C -1.109 174.838 176.000 -0.088 0.000 0.993 399 Q CA -0.574 55.194 55.803 -0.059 0.000 0.854 399 Q CB 0.926 29.667 28.738 0.005 0.000 1.231 399 Q HN 0.763 nan 8.270 nan 0.000 0.462 400 F N 2.109 122.065 119.950 0.011 0.000 2.545 400 F HA -0.068 4.460 4.527 0.001 0.000 0.348 400 F C 1.338 177.107 175.800 -0.051 0.000 1.163 400 F CA 0.103 58.082 58.000 -0.036 0.000 1.331 400 F CB 0.645 39.577 39.000 -0.113 0.000 1.138 400 F HN 0.666 nan 8.300 nan 0.000 0.602 401 D N 0.784 121.288 120.400 0.173 0.000 2.218 401 D HA -0.169 4.472 4.640 0.001 0.000 0.204 401 D C 1.593 177.902 176.300 0.015 0.000 0.976 401 D CA 1.446 55.491 54.000 0.075 0.000 0.853 401 D CB -0.523 40.321 40.800 0.073 0.000 0.939 401 D HN 0.574 nan 8.370 nan 0.000 0.481 402 D N -0.268 120.107 120.400 -0.042 0.000 2.392 402 D HA 0.102 4.743 4.640 0.001 0.000 0.228 402 D C 1.039 177.326 176.300 -0.022 0.000 1.003 402 D CA 0.942 54.897 54.000 -0.075 0.000 0.917 402 D CB -0.157 40.537 40.800 -0.176 0.000 0.890 402 D HN 0.125 nan 8.370 nan 0.000 0.532 403 A N -1.241 121.599 122.820 0.033 0.000 3.410 403 A HA -0.175 4.146 4.320 0.001 0.000 0.253 403 A C 1.082 178.704 177.584 0.063 0.000 1.178 403 A CA 1.172 53.237 52.037 0.046 0.000 1.334 403 A CB -2.851 16.163 19.000 0.024 0.000 1.097 403 A HN 0.726 nan 8.150 nan 0.000 0.921 407 T N 0.737 115.357 114.554 0.110 0.000 2.921 407 T HA 0.719 5.069 4.350 0.001 0.000 0.297 407 T C -1.022 173.746 174.700 0.112 0.000 1.013 407 T CA -0.134 62.026 62.100 0.100 0.000 0.990 407 T CB 0.948 69.857 68.868 0.069 0.000 1.023 407 T HN 1.824 nan 8.240 nan 0.000 0.447 408 V N 3.471 123.467 119.914 0.136 0.000 2.939 408 V HA -0.078 4.042 4.120 0.001 0.000 0.426 408 V C -0.070 176.146 176.094 0.202 0.000 0.682 408 V CA -0.151 62.253 62.300 0.174 0.000 1.956 408 V CB -1.946 29.979 31.823 0.172 0.000 2.453 408 V HN 1.377 nan 8.190 nan 0.000 0.485 409 N N 2.547 121.349 118.700 0.169 0.000 2.364 409 N HA 0.553 5.294 4.740 0.001 0.000 0.264 409 N C 1.156 176.814 175.510 0.247 0.000 1.263 409 N CA -0.116 53.043 53.050 0.182 0.000 0.959 409 N CB 0.827 39.374 38.487 0.099 0.000 1.204 409 N HN 0.728 nan 8.380 nan 0.000 0.550 410 S N -1.888 113.958 115.700 0.244 0.000 2.562 410 S HA 0.055 4.526 4.470 0.001 0.000 0.221 410 S C 0.690 175.346 174.600 0.094 0.000 0.975 410 S CA -0.209 58.125 58.200 0.223 0.000 0.918 410 S CB -0.484 62.875 63.200 0.264 0.000 0.772 410 S HN 0.561 nan 8.310 nan 0.000 0.531 411 N N 1.612 120.359 118.700 0.078 0.000 2.461 411 N HA 0.103 4.844 4.740 0.001 0.000 0.188 411 N C 0.427 175.973 175.510 0.059 0.000 1.134 411 N CA 0.389 53.463 53.050 0.039 0.000 0.878 411 N CB 0.151 38.640 38.487 0.004 0.000 0.972 411 N HN 0.619 nan 8.380 nan 0.000 0.456 412 Q N 0.256 120.113 119.800 0.095 0.000 2.115 412 Q HA 0.396 4.737 4.340 0.001 0.000 0.249 412 Q C -0.721 175.403 176.000 0.206 0.000 0.830 412 Q CA 0.009 55.882 55.803 0.117 0.000 1.104 412 Q CB 1.544 30.324 28.738 0.069 0.000 1.207 412 Q HN 0.170 nan 8.270 nan 0.000 0.464 413 I N 0.400 121.099 120.570 0.215 0.000 2.710 413 I HA 0.357 4.528 4.170 0.001 0.000 0.290 413 I C -1.856 174.297 176.117 0.061 0.000 1.318 413 I CA -0.546 60.828 61.300 0.124 0.000 1.045 413 I CB 1.415 39.383 38.000 -0.054 0.000 1.307 413 I HN -0.150 nan 8.210 nan 0.000 0.424 414 K N 5.879 126.332 120.400 0.087 0.000 2.443 414 K HA 0.490 4.811 4.320 0.001 0.000 0.251 414 K C -0.829 175.832 176.600 0.101 0.000 0.972 414 K CA -0.995 55.329 56.287 0.062 0.000 0.833 414 K CB 2.579 35.116 32.500 0.061 0.000 1.317 414 K HN 0.614 nan 8.250 nan 0.000 0.441 415 R N 1.083 121.659 120.500 0.126 0.000 2.623 415 R HA 0.034 4.375 4.340 0.001 0.000 0.271 415 R C -0.397 176.117 176.300 0.357 0.000 1.043 415 R CA -0.108 56.128 56.100 0.226 0.000 1.083 415 R CB 0.228 30.686 30.300 0.263 0.000 0.974 415 R HN 0.361 nan 8.270 nan 0.000 0.436 416 F N 7.847 127.916 119.950 0.197 0.000 2.567 416 F HA 0.242 4.770 4.527 0.001 0.000 0.352 416 F C -1.448 174.524 175.800 0.286 0.000 1.229 416 F CA -1.299 56.818 58.000 0.194 0.000 1.228 416 F CB -0.722 38.376 39.000 0.164 0.000 1.568 416 F HN 0.431 nan 8.300 nan 0.000 0.634 417 F N 4.932 125.042 119.950 0.267 0.000 2.641 417 F HA 0.700 5.228 4.527 0.002 0.000 0.308 417 F C -2.305 173.499 175.800 0.005 0.000 1.105 417 F CA -1.435 56.588 58.000 0.039 0.000 0.964 417 F CB 1.100 40.078 39.000 -0.037 0.000 1.294 417 F HN -0.023 nan 8.300 nan 0.000 0.442 418 L N 3.573 124.742 121.223 -0.090 0.000 2.331 418 L HA 0.628 4.968 4.340 0.001 0.000 0.275 418 L C -0.599 176.140 176.870 -0.219 0.000 1.022 418 L CA -1.000 53.696 54.840 -0.241 0.000 0.812 418 L CB 2.127 44.145 42.059 -0.069 0.000 1.257 418 L HN 0.714 nan 8.230 nan 0.000 0.435 419 K N 1.604 121.805 120.400 -0.332 0.000 2.316 419 K HA 0.310 4.631 4.320 0.001 0.000 0.251 419 K C -0.782 175.729 176.600 -0.149 0.000 0.934 419 K CA -1.026 55.145 56.287 -0.193 0.000 0.802 419 K CB 2.539 34.891 32.500 -0.246 0.000 1.171 419 K HN 0.382 nan 8.250 nan 0.000 0.426 420 K N 0.789 121.147 120.400 -0.072 0.000 2.543 420 K HA -0.180 4.140 4.320 0.001 0.000 0.279 420 K C 0.669 177.230 176.600 -0.065 0.000 1.001 420 K CA 1.803 58.061 56.287 -0.048 0.000 1.088 420 K CB -0.137 32.349 32.500 -0.023 0.000 0.863 420 K HN 0.837 nan 8.250 nan 0.000 0.488 421 G N 3.181 111.953 108.800 -0.048 0.000 2.258 421 G HA2 -0.220 3.741 3.960 0.001 0.000 0.233 421 G HA3 -0.220 3.741 3.960 0.001 0.000 0.233 421 G C -0.360 174.513 174.900 -0.045 0.000 1.006 421 G CA 0.124 45.199 45.100 -0.043 0.000 0.620 421 G HN 0.748 nan 8.290 nan 0.000 0.511 422 D N 0.812 121.154 120.400 -0.097 0.000 2.488 422 D HA 0.352 4.993 4.640 0.001 0.000 0.238 422 D C 0.750 177.074 176.300 0.039 0.000 1.138 422 D CA 0.301 54.257 54.000 -0.073 0.000 0.873 422 D CB 1.464 42.106 40.800 -0.262 0.000 1.183 422 D HN 0.238 nan 8.370 nan 0.000 0.458 423 V N 3.645 123.628 119.914 0.115 0.000 2.339 423 V HA 0.260 4.381 4.120 0.001 0.000 0.261 423 V C 0.558 176.695 176.094 0.071 0.000 1.058 423 V CA -0.359 61.989 62.300 0.080 0.000 0.897 423 V CB 0.531 32.386 31.823 0.054 0.000 1.052 423 V HN 0.378 nan 8.190 nan 0.000 0.480 424 V N 2.771 122.700 119.914 0.026 0.000 3.130 424 V HA 0.749 4.870 4.120 0.001 0.000 0.310 424 V C -0.889 175.092 176.094 -0.189 0.000 1.158 424 V CA -0.771 61.488 62.300 -0.068 0.000 1.029 424 V CB 2.526 34.343 31.823 -0.011 0.000 1.057 424 V HN 0.595 nan 8.190 nan 0.000 0.436 425 Q N 0.900 120.399 119.800 -0.501 0.000 2.378 425 Q HA 0.692 5.033 4.340 0.001 0.000 0.276 425 Q C -0.811 174.809 176.000 -0.634 0.000 1.083 425 Q CA -0.488 54.907 55.803 -0.681 0.000 0.856 425 Q CB 2.099 30.051 28.738 -1.311 0.000 1.383 425 Q HN 0.990 nan 8.270 nan 0.000 0.458 426 S N -0.795 114.665 115.700 -0.399 0.000 2.521 426 S HA 0.244 4.715 4.470 0.001 0.000 0.295 426 S C 0.647 175.308 174.600 0.102 0.000 1.098 426 S CA -0.332 57.786 58.200 -0.137 0.000 0.999 426 S CB 1.403 64.516 63.200 -0.145 0.000 1.034 426 S HN 0.542 nan 8.310 nan 0.000 0.483 427 T N 3.874 118.585 114.554 0.262 0.000 2.822 427 T HA -0.089 4.261 4.350 0.001 0.000 0.270 427 T C 1.698 176.448 174.700 0.085 0.000 1.064 427 T CA 1.453 63.675 62.100 0.203 0.000 1.131 427 T CB -0.182 68.773 68.868 0.145 0.000 0.858 427 T HN 0.605 nan 8.240 nan 0.000 0.483 428 R N -0.096 120.429 120.500 0.042 0.000 2.236 428 R HA 0.180 4.521 4.340 0.001 0.000 0.208 428 R C 0.469 176.766 176.300 -0.006 0.000 1.036 428 R CA 0.490 56.594 56.100 0.008 0.000 1.001 428 R CB -0.083 30.212 30.300 -0.009 0.000 0.896 428 R HN 0.355 nan 8.270 nan 0.000 0.464 429 L N -1.379 119.832 121.223 -0.019 0.000 2.286 429 L HA 0.504 4.845 4.340 0.001 0.000 0.265 429 L C 0.852 177.753 176.870 0.052 0.000 1.012 429 L CA -1.164 53.663 54.840 -0.023 0.000 0.818 429 L CB 1.051 43.003 42.059 -0.179 0.000 1.337 429 L HN -0.088 nan 8.230 nan 0.000 0.438 430 G N -0.265 108.587 108.800 0.088 0.000 2.621 430 G HA2 0.270 4.231 3.960 0.001 0.000 0.271 430 G HA3 0.270 4.231 3.960 0.001 0.000 0.271 430 G C -0.163 174.811 174.900 0.123 0.000 1.236 430 G CA -0.559 44.594 45.100 0.089 0.000 0.958 430 G HN 0.759 nan 8.290 nan 0.000 0.512 431 K N -0.320 120.133 120.400 0.088 0.000 3.165 431 K HA 0.319 4.639 4.320 0.001 0.000 0.259 431 K C 0.474 177.087 176.600 0.021 0.000 1.282 431 K CA -0.227 56.108 56.287 0.081 0.000 1.259 431 K CB -0.321 32.243 32.500 0.107 0.000 1.546 431 K HN 0.503 nan 8.250 nan 0.000 0.384 432 I N -3.214 117.322 120.570 -0.057 0.000 3.062 432 I HA 0.379 4.550 4.170 0.001 0.000 0.316 432 I C -0.203 175.770 176.117 -0.240 0.000 1.041 432 I CA -1.484 59.716 61.300 -0.166 0.000 1.069 432 I CB 1.109 38.873 38.000 -0.392 0.000 1.300 432 I HN 0.049 nan 8.210 nan 0.000 0.518 433 K N 1.891 122.242 120.400 -0.081 0.000 2.412 433 K HA 0.167 4.488 4.320 0.001 0.000 0.281 433 K C -1.002 175.460 176.600 -0.230 0.000 1.027 433 K CA 0.001 56.253 56.287 -0.058 0.000 0.989 433 K CB 0.238 32.740 32.500 0.004 0.000 0.935 433 K HN 0.629 nan 8.250 nan 0.000 0.475 434 H N 1.380 120.491 119.070 0.068 0.000 2.690 434 H HA 0.251 4.809 4.556 0.002 0.000 0.368 434 H C -0.404 174.929 175.328 0.008 0.000 1.150 434 H CA -0.692 55.385 56.048 0.048 0.000 1.174 434 H CB 2.144 31.909 29.762 0.004 0.000 1.684 434 H HN 0.717 nan 8.280 nan 0.000 0.538 435 T N -1.211 113.422 114.554 0.133 0.000 2.893 435 T HA 0.403 4.754 4.350 0.001 0.000 0.291 435 T C -0.100 174.630 174.700 0.050 0.000 1.028 435 T CA -0.819 61.318 62.100 0.062 0.000 0.995 435 T CB 1.382 70.263 68.868 0.023 0.000 1.051 435 T HN 0.200 nan 8.240 nan 0.000 0.470 436 V N 3.860 123.785 119.914 0.019 0.000 2.572 436 V HA 0.110 4.231 4.120 0.001 0.000 0.291 436 V C 1.228 177.328 176.094 0.011 0.000 1.039 436 V CA 0.019 62.324 62.300 0.008 0.000 1.055 436 V CB 0.885 32.693 31.823 -0.026 0.000 0.969 436 V HN 0.932 nan 8.190 nan 0.000 0.482 437 V N 4.406 124.337 119.914 0.029 0.000 2.490 437 V HA 0.189 4.310 4.120 0.001 0.000 0.238 437 V C 0.497 176.614 176.094 0.039 0.000 1.056 437 V CA 1.192 63.510 62.300 0.030 0.000 1.075 437 V CB -0.067 31.779 31.823 0.039 0.000 0.746 437 V HN 1.033 nan 8.190 nan 0.000 0.479 438 K N -0.117 120.329 120.400 0.077 0.000 2.607 438 K HA 0.501 4.822 4.320 0.001 0.000 0.287 438 K C -1.248 175.460 176.600 0.181 0.000 0.996 438 K CA -0.510 55.842 56.287 0.108 0.000 0.876 438 K CB 1.918 34.478 32.500 0.100 0.000 1.496 438 K HN 0.178 nan 8.250 nan 0.000 0.415 439 T N -1.179 113.475 114.554 0.165 0.000 2.924 439 T HA 0.873 5.224 4.350 0.001 0.000 0.291 439 T C -0.433 174.399 174.700 0.219 0.000 1.045 439 T CA -0.679 61.476 62.100 0.092 0.000 1.015 439 T CB 0.741 69.597 68.868 -0.019 0.000 1.103 439 T HN 0.809 nan 8.240 nan 0.000 0.496 440 F N -2.269 117.643 119.950 -0.064 0.000 2.944 440 F HA 0.659 5.186 4.527 0.001 0.000 0.324 440 F C -1.292 174.461 175.800 -0.079 0.000 1.151 440 F CA -1.565 56.395 58.000 -0.067 0.000 0.883 440 F CB 1.259 40.230 39.000 -0.049 0.000 1.341 440 F HN 0.841 nan 8.300 nan 0.000 0.456 441 R N 0.878 121.447 120.500 0.114 0.000 2.294 441 R HA 0.580 4.921 4.340 0.001 0.000 0.319 441 R C 0.118 176.518 176.300 0.167 0.000 0.984 441 R CA 0.175 56.274 56.100 -0.001 0.000 0.861 441 R CB 1.706 31.989 30.300 -0.028 0.000 1.104 441 R HN 0.944 nan 8.270 nan 0.000 0.451 442 S N 1.535 117.259 115.700 0.039 0.000 2.556 442 S HA 0.058 4.529 4.470 0.001 0.000 0.216 442 S C 0.383 175.027 174.600 0.073 0.000 0.970 442 S CA 0.135 58.417 58.200 0.137 0.000 0.912 442 S CB 0.444 63.666 63.200 0.037 0.000 0.790 442 S HN 0.602 nan 8.310 nan 0.000 0.504 443 T N 0.299 114.870 114.554 0.028 0.000 2.942 443 T HA 0.396 4.747 4.350 0.001 0.000 0.327 443 T C -0.767 173.931 174.700 -0.004 0.000 1.360 443 T CA -0.665 61.442 62.100 0.011 0.000 1.055 443 T CB 1.096 69.963 68.868 -0.002 0.000 1.261 443 T HN 0.112 nan 8.240 nan 0.000 0.485 444 N N 1.402 120.100 118.700 -0.004 0.000 2.398 444 N HA 0.090 4.831 4.740 0.001 0.000 0.188 444 N C 0.214 175.716 175.510 -0.013 0.000 1.122 444 N CA -0.100 52.943 53.050 -0.011 0.000 0.866 444 N CB 0.286 38.769 38.487 -0.007 0.000 0.970 444 N HN 0.500 nan 8.380 nan 0.000 0.462 445 E N 1.105 121.298 120.200 -0.011 0.000 2.408 445 E HA -0.072 4.278 4.350 0.001 0.000 0.259 445 E C -0.037 176.554 176.600 -0.014 0.000 1.110 445 E CA 0.106 56.500 56.400 -0.009 0.000 0.929 445 E CB 0.528 30.224 29.700 -0.006 0.000 0.971 445 E HN 0.253 nan 8.360 nan 0.000 0.438 446 Q N 2.243 122.038 119.800 -0.008 0.000 2.361 446 Q HA 0.239 4.580 4.340 0.001 0.000 0.250 446 Q C -0.785 175.212 176.000 -0.006 0.000 1.023 446 Q CA -0.268 55.531 55.803 -0.006 0.000 0.915 446 Q CB 0.163 28.903 28.738 0.004 0.000 1.238 446 Q HN 0.349 nan 8.270 nan 0.000 0.451 447 L N 2.061 123.275 121.223 -0.015 0.000 2.421 447 L HA 0.375 4.716 4.340 0.001 0.000 0.263 447 L C 0.597 177.470 176.870 0.005 0.000 1.122 447 L CA -0.728 54.104 54.840 -0.013 0.000 0.804 447 L CB 1.525 43.564 42.059 -0.034 0.000 1.150 447 L HN 0.562 nan 8.230 nan 0.000 0.457 448 S N 0.629 116.336 115.700 0.012 0.000 2.584 448 S HA 0.096 4.567 4.470 0.001 0.000 0.270 448 S C 1.176 175.800 174.600 0.040 0.000 1.346 448 S CA -0.503 57.713 58.200 0.027 0.000 1.018 448 S CB 0.698 63.914 63.200 0.026 0.000 0.899 448 S HN 0.539 nan 8.310 nan 0.000 0.542 449 L N 2.642 123.900 121.223 0.059 0.000 2.042 449 L HA -0.138 4.203 4.340 0.001 0.000 0.210 449 L C 1.909 178.834 176.870 0.091 0.000 1.076 449 L CA 1.671 56.562 54.840 0.084 0.000 0.749 449 L CB -0.338 41.774 42.059 0.087 0.000 0.893 449 L HN 0.817 nan 8.230 nan 0.000 0.432 450 I N -3.776 116.842 120.570 0.079 0.000 3.444 450 I HA 0.014 4.184 4.170 0.001 0.000 0.287 450 I C 1.983 178.158 176.117 0.096 0.000 1.302 450 I CA 0.852 62.211 61.300 0.097 0.000 1.368 450 I CB -0.403 37.642 38.000 0.076 0.000 1.048 450 I HN 0.069 nan 8.210 nan 0.000 0.487 451 A N 1.384 124.240 122.820 0.059 0.000 2.178 451 A HA 0.351 4.671 4.320 0.001 0.000 0.211 451 A C 1.097 178.682 177.584 0.002 0.000 1.157 451 A CA 0.688 52.742 52.037 0.029 0.000 0.780 451 A CB -0.300 18.698 19.000 -0.003 0.000 0.828 451 A HN 0.395 nan 8.150 nan 0.000 0.476 452 V N -1.698 118.221 119.914 0.008 0.000 3.019 452 V HA 0.665 4.786 4.120 0.001 0.000 0.317 452 V C -0.544 175.463 176.094 -0.146 0.000 1.094 452 V CA -0.660 61.585 62.300 -0.092 0.000 1.000 452 V CB 1.698 33.449 31.823 -0.120 0.000 1.060 452 V HN 0.357 nan 8.190 nan 0.000 0.443 453 D N 2.070 122.236 120.400 -0.389 0.000 2.539 453 D HA 0.544 5.185 4.640 0.001 0.000 0.280 453 D C 0.935 177.143 176.300 -0.155 0.000 1.208 453 D CA -0.076 53.519 54.000 -0.675 0.000 1.088 453 D CB 1.079 41.157 40.800 -1.203 0.000 1.149 453 D HN 0.806 nan 8.370 nan 0.000 0.596 454 A N -1.016 121.791 122.820 -0.021 0.000 2.206 454 A HA 0.138 4.459 4.320 0.001 0.000 0.211 454 A C 1.841 179.568 177.584 0.238 0.000 1.158 454 A CA 0.286 52.449 52.037 0.210 0.000 0.761 454 A CB -0.682 18.451 19.000 0.222 0.000 0.801 454 A HN 0.471 nan 8.150 nan 0.000 0.473 455 L N -1.310 119.902 121.223 -0.018 0.000 2.728 455 L HA 0.226 4.566 4.340 0.001 0.000 0.238 455 L C 0.805 177.431 176.870 -0.406 0.000 1.143 455 L CA 0.119 54.889 54.840 -0.116 0.000 0.937 455 L CB -0.322 41.629 42.059 -0.182 0.000 1.225 455 L HN 0.621 nan 8.230 nan 0.000 0.507 456 N N 0.385 118.739 118.700 -0.578 0.000 2.850 456 N HA -0.161 4.580 4.740 0.001 0.000 0.249 456 N C -0.250 175.014 175.510 -0.410 0.000 1.060 456 N CA -0.060 52.532 53.050 -0.762 0.000 0.825 456 N CB -0.329 37.389 38.487 -1.281 0.000 1.132 456 N HN 0.351 nan 8.380 nan 0.000 0.564 457 N N 1.702 120.210 118.700 -0.320 0.000 2.530 457 N HA 0.099 4.840 4.740 0.001 0.000 0.277 457 N C -0.372 174.970 175.510 -0.280 0.000 1.168 457 N CA 0.343 53.233 53.050 -0.266 0.000 0.979 457 N CB 0.919 39.265 38.487 -0.235 0.000 1.141 457 N HN 0.330 nan 8.380 nan 0.000 0.459 461 I N 6.457 127.115 120.570 0.146 0.000 2.315 461 I HA 0.444 4.615 4.170 0.001 0.000 0.291 461 I C -0.779 175.378 176.117 0.066 0.000 1.006 461 I CA -0.518 60.857 61.300 0.125 0.000 1.265 461 I CB 1.356 39.450 38.000 0.156 0.000 1.387 461 I HN 0.324 nan 8.210 nan 0.000 0.475 462 L N 5.971 127.220 121.223 0.042 0.000 2.334 462 L HA 0.751 5.092 4.340 0.001 0.000 0.273 462 L C 0.092 177.025 176.870 0.105 0.000 1.013 462 L CA -0.629 54.240 54.840 0.050 0.000 0.816 462 L CB 1.584 43.625 42.059 -0.030 0.000 1.278 462 L HN 0.652 nan 8.230 nan 0.000 0.431 463 A N 1.826 124.730 122.820 0.140 0.000 2.374 463 A HA 0.657 4.978 4.320 0.001 0.000 0.317 463 A C -1.225 176.488 177.584 0.214 0.000 1.094 463 A CA -0.404 51.721 52.037 0.146 0.000 0.765 463 A CB 1.095 20.136 19.000 0.069 0.000 1.268 463 A HN 0.772 nan 8.150 nan 0.000 0.438 464 H N 1.114 120.233 119.070 0.083 0.000 3.013 464 H HA 0.475 5.032 4.556 0.001 0.000 0.326 464 H C 0.786 176.109 175.328 -0.008 0.000 0.973 464 H CA 0.669 56.710 56.048 -0.013 0.000 1.369 464 H CB 0.975 30.677 29.762 -0.100 0.000 1.598 464 H HN 1.656 nan 8.280 nan 0.000 0.518 465 G N 5.079 113.723 108.800 -0.259 0.000 2.583 465 G HA2 -0.352 3.608 3.960 0.001 0.000 0.292 465 G HA3 -0.352 3.608 3.960 0.001 0.000 0.292 465 G C 0.775 175.662 174.900 -0.023 0.000 1.203 465 G CA 0.616 45.638 45.100 -0.130 0.000 0.987 465 G HN 0.740 nan 8.290 nan 0.000 0.554 466 E N 0.216 120.424 120.200 0.013 0.000 2.437 466 E HA 0.314 4.665 4.350 0.001 0.000 0.189 466 E C 0.740 177.366 176.600 0.045 0.000 1.054 466 E CA -0.063 56.350 56.400 0.022 0.000 0.874 466 E CB 0.142 29.850 29.700 0.014 0.000 1.011 466 E HN 0.575 nan 8.360 nan 0.000 0.474 467 I N 2.169 122.785 120.570 0.077 0.000 2.336 467 I HA 0.228 4.399 4.170 0.001 0.000 0.292 467 I C 0.191 176.367 176.117 0.098 0.000 0.991 467 I CA -0.492 60.860 61.300 0.087 0.000 1.227 467 I CB 1.210 39.274 38.000 0.106 0.000 1.366 467 I HN 0.003 nan 8.210 nan 0.000 0.466 468 E N 4.886 125.130 120.200 0.072 0.000 2.244 468 E HA 0.712 5.062 4.350 0.001 0.000 0.266 468 E C -1.382 175.253 176.600 0.060 0.000 0.914 468 E CA -0.809 55.633 56.400 0.070 0.000 0.794 468 E CB 3.521 33.251 29.700 0.050 0.000 1.210 468 E HN 0.272 nan 8.360 nan 0.000 0.414 469 V N 1.306 121.252 119.914 0.054 0.000 2.891 469 V HA 0.278 4.399 4.120 0.001 0.000 0.304 469 V C -1.085 175.030 176.094 0.035 0.000 1.171 469 V CA -0.548 61.773 62.300 0.035 0.000 0.943 469 V CB 2.373 34.205 31.823 0.014 0.000 1.037 469 V HN 0.868 nan 8.190 nan 0.000 0.427 470 T N 3.757 118.340 114.554 0.048 0.000 2.794 470 T HA 0.685 5.036 4.350 0.001 0.000 0.296 470 T C -0.284 174.420 174.700 0.006 0.000 0.949 470 T CA -0.190 61.946 62.100 0.060 0.000 1.101 470 T CB 1.029 69.961 68.868 0.107 0.000 0.905 470 T HN 1.418 nan 8.240 nan 0.000 0.516 471 V N -0.048 119.851 119.914 -0.025 0.000 2.914 471 V HA 0.776 4.896 4.120 0.001 0.000 0.314 471 V C -3.077 172.981 176.094 -0.060 0.000 1.084 471 V CA -3.367 58.909 62.300 -0.040 0.000 0.963 471 V CB 1.523 33.314 31.823 -0.053 0.000 1.025 471 V HN 0.599 nan 8.190 nan 0.000 0.432 472 P HA 0.219 nan 4.420 nan 0.000 0.268 472 P C 0.803 178.091 177.300 -0.019 0.000 1.205 472 P CA -0.146 62.921 63.100 -0.054 0.000 0.771 472 P CB 0.556 32.242 31.700 -0.023 0.000 0.858 473 I N 2.863 123.410 120.570 -0.039 0.000 2.493 473 I HA -0.172 3.999 4.170 0.001 0.000 0.254 473 I C 1.760 178.020 176.117 0.238 0.000 1.160 473 I CA 1.797 63.120 61.300 0.039 0.000 1.445 473 I CB -1.077 36.850 38.000 -0.120 0.000 1.086 473 I HN 0.337 nan 8.210 nan 0.000 0.433 474 S N -1.547 114.261 115.700 0.181 0.000 2.528 474 S HA -0.138 4.333 4.470 0.001 0.000 0.244 474 S C 1.752 176.463 174.600 0.185 0.000 0.982 474 S CA 1.548 59.887 58.200 0.232 0.000 0.953 474 S CB -0.682 62.607 63.200 0.148 0.000 0.754 474 S HN 0.421 nan 8.310 nan 0.000 0.529 475 T N 1.401 116.045 114.554 0.151 0.000 3.044 475 T HA 0.381 4.732 4.350 0.001 0.000 0.250 475 T C 0.512 175.316 174.700 0.172 0.000 1.081 475 T CA -0.382 61.795 62.100 0.128 0.000 1.040 475 T CB -0.174 68.734 68.868 0.066 0.000 0.962 475 T HN 0.276 nan 8.240 nan 0.000 0.506 476 I N 3.259 123.928 120.570 0.166 0.000 2.754 476 I HA 0.210 4.381 4.170 0.001 0.000 0.285 476 I C -0.023 176.186 176.117 0.154 0.000 1.166 476 I CA -0.110 61.252 61.300 0.103 0.000 1.417 476 I CB 0.052 38.156 38.000 0.172 0.000 1.382 476 I HN 0.353 nan 8.210 nan 0.000 0.588 477 Y N 3.277 123.531 120.300 -0.076 0.000 2.638 477 Y HA 0.765 5.316 4.550 0.001 0.000 0.335 477 Y C -1.433 174.335 175.900 -0.221 0.000 1.155 477 Y CA -1.279 56.701 58.100 -0.199 0.000 1.046 477 Y CB 1.111 39.345 38.460 -0.377 0.000 1.303 477 Y HN 0.122 nan 8.280 nan 0.000 0.460 478 V N 1.521 121.391 119.914 -0.074 0.000 2.686 478 V HA 0.805 4.926 4.120 0.001 0.000 0.306 478 V C -0.011 176.171 176.094 0.147 0.000 1.065 478 V CA -0.830 61.418 62.300 -0.085 0.000 0.894 478 V CB 1.304 33.032 31.823 -0.158 0.000 1.004 478 V HN 1.200 nan 8.190 nan 0.000 0.424 479 A N 5.622 128.529 122.820 0.146 0.000 2.477 479 A HA 0.524 4.845 4.320 0.001 0.000 0.246 479 A C -1.309 176.370 177.584 0.158 0.000 1.078 479 A CA -0.865 51.374 52.037 0.337 0.000 0.770 479 A CB 0.104 19.258 19.000 0.257 0.000 1.011 479 A HN 0.717 nan 8.150 nan 0.000 0.494 480 P HA -0.217 nan 4.420 nan 0.000 0.216 480 P C 1.668 178.953 177.300 -0.024 0.000 1.154 480 P CA 2.153 65.351 63.100 0.164 0.000 0.865 480 P CB -0.362 31.463 31.700 0.209 0.000 0.789 481 V N -2.203 117.719 119.914 0.014 0.000 2.392 481 V HA -0.285 3.836 4.120 0.001 0.000 0.249 481 V C 1.625 177.678 176.094 -0.067 0.000 1.059 481 V CA 2.382 64.671 62.300 -0.019 0.000 1.051 481 V CB -2.019 29.813 31.823 0.015 0.000 0.658 481 V HN 0.085 nan 8.190 nan 0.000 0.455 482 N N 0.245 118.890 118.700 -0.091 0.000 2.376 482 N HA 0.137 4.878 4.740 0.001 0.000 0.177 482 N C 1.797 177.082 175.510 -0.375 0.000 1.024 482 N CA 0.958 53.940 53.050 -0.114 0.000 0.893 482 N CB -0.115 38.348 38.487 -0.040 0.000 0.980 482 N HN 0.339 nan 8.380 nan 0.000 0.439 483 I N 1.304 121.501 120.570 -0.622 0.000 2.286 483 I HA -0.188 3.983 4.170 0.001 0.000 0.248 483 I C 2.089 177.839 176.117 -0.612 0.000 1.115 483 I CA 1.196 61.841 61.300 -1.092 0.000 1.392 483 I CB -0.494 36.785 38.000 -1.202 0.000 1.065 483 I HN 0.114 nan 8.210 nan 0.000 0.418 484 R N 0.344 120.655 120.500 -0.316 0.000 2.127 484 R HA -0.175 4.165 4.340 0.001 0.000 0.238 484 R C 2.172 178.431 176.300 -0.070 0.000 1.134 484 R CA 1.203 57.212 56.100 -0.152 0.000 0.975 484 R CB -0.181 30.064 30.300 -0.092 0.000 0.865 484 R HN 0.130 nan 8.270 nan 0.000 0.447 485 R N -0.955 119.527 120.500 -0.031 0.000 2.189 485 R HA 0.024 4.364 4.340 0.001 0.000 0.218 485 R C -0.235 176.179 176.300 0.190 0.000 1.074 485 R CA 0.375 56.519 56.100 0.072 0.000 0.991 485 R CB -0.060 30.298 30.300 0.096 0.000 0.883 485 R HN -0.025 nan 8.270 nan 0.000 0.457 486 F N 1.811 121.694 119.950 -0.112 0.000 2.571 486 F HA 0.046 4.574 4.527 0.001 0.000 0.384 486 F C 0.594 176.326 175.800 -0.114 0.000 1.058 486 F CA -0.186 57.733 58.000 -0.135 0.000 1.200 486 F CB 0.097 38.992 39.000 -0.176 0.000 1.077 486 F HN -0.092 nan 8.300 nan 0.000 0.558 487 Q N 1.263 121.080 119.800 0.027 0.000 2.256 487 Q HA 0.484 4.825 4.340 0.001 0.000 0.257 487 Q C 1.010 176.984 176.000 -0.043 0.000 0.936 487 Q CA -0.031 55.769 55.803 -0.006 0.000 0.903 487 Q CB 1.578 30.308 28.738 -0.013 0.000 1.263 487 Q HN 0.879 nan 8.270 nan 0.000 0.440 488 G N 2.432 111.223 108.800 -0.014 0.000 2.153 488 G HA2 -0.267 3.694 3.960 0.001 0.000 0.252 488 G HA3 -0.267 3.694 3.960 0.001 0.000 0.252 488 G C 0.169 175.074 174.900 0.008 0.000 0.994 488 G CA 0.316 45.419 45.100 0.005 0.000 0.698 488 G HN 0.516 nan 8.290 nan 0.000 0.521 489 R N 0.436 120.922 120.500 -0.023 0.000 2.767 489 R HA 0.275 4.616 4.340 0.001 0.000 0.377 489 R C -0.682 175.646 176.300 0.045 0.000 1.151 489 R CA -0.615 55.488 56.100 0.005 0.000 1.046 489 R CB 0.262 30.465 30.300 -0.161 0.000 1.404 489 R HN 0.259 nan 8.270 nan 0.000 0.580 490 D N 1.586 121.991 120.400 0.008 0.000 2.382 490 D HA 0.107 4.748 4.640 0.001 0.000 0.240 490 D C 0.801 177.080 176.300 -0.036 0.000 1.146 490 D CA -0.099 53.883 54.000 -0.031 0.000 0.897 490 D CB 1.235 41.995 40.800 -0.067 0.000 1.197 490 D HN 0.025 nan 8.370 nan 0.000 0.432 491 L N 1.576 122.757 121.223 -0.070 0.000 2.593 491 L HA -0.093 4.248 4.340 0.001 0.000 0.287 491 L C 1.488 178.294 176.870 -0.106 0.000 1.243 491 L CA 0.755 55.547 54.840 -0.081 0.000 0.890 491 L CB -0.103 41.869 42.059 -0.144 0.000 1.134 491 L HN 0.788 nan 8.230 nan 0.000 0.502 492 S N 2.270 117.925 115.700 -0.076 0.000 4.155 492 S HA -0.219 4.251 4.470 0.001 0.000 0.627 492 S C 0.861 175.430 174.600 -0.051 0.000 1.860 492 S CA 0.355 58.524 58.200 -0.052 0.000 4.178 492 S CB -1.334 61.858 63.200 -0.014 0.000 0.209 492 S HN 0.462 nan 8.310 nan 0.000 0.479 493 F N 2.288 122.245 119.950 0.012 0.000 2.135 493 F HA -0.169 4.359 4.527 0.001 0.000 0.300 493 F C 3.096 178.895 175.800 -0.002 0.000 1.074 493 F CA 2.237 60.241 58.000 0.007 0.000 1.262 493 F CB -0.485 38.518 39.000 0.005 0.000 1.013 493 F HN 0.479 nan 8.300 nan 0.000 0.489 494 S N -0.967 114.844 115.700 0.186 0.000 2.368 494 S HA -0.161 4.309 4.470 0.001 0.000 0.224 494 S C 2.055 176.683 174.600 0.046 0.000 1.029 494 S CA 1.636 59.889 58.200 0.089 0.000 0.988 494 S CB -0.375 62.851 63.200 0.044 0.000 0.838 494 S HN 0.368 nan 8.310 nan 0.000 0.462 495 T N 2.755 117.326 114.554 0.029 0.000 2.759 495 T HA -0.026 4.325 4.350 0.001 0.000 0.269 495 T C 1.674 176.388 174.700 0.024 0.000 1.042 495 T CA 1.063 63.168 62.100 0.009 0.000 1.140 495 T CB -0.334 68.531 68.868 -0.006 0.000 0.864 495 T HN 0.276 nan 8.240 nan 0.000 0.455 496 L N 0.503 121.755 121.223 0.049 0.000 2.044 496 L HA -0.028 4.313 4.340 0.001 0.000 0.205 496 L C 2.701 179.606 176.870 0.058 0.000 1.075 496 L CA 1.327 56.206 54.840 0.065 0.000 0.747 496 L CB -0.507 41.608 42.059 0.093 0.000 0.903 496 L HN 0.181 nan 8.230 nan 0.000 0.435 497 K N -0.033 120.410 120.400 0.071 0.000 2.103 497 K HA -0.143 4.178 4.320 0.001 0.000 0.207 497 K C 0.402 177.018 176.600 0.026 0.000 1.048 497 K CA 1.177 57.495 56.287 0.052 0.000 0.930 497 K CB 0.072 32.603 32.500 0.051 0.000 0.716 497 K HN 0.238 nan 8.250 nan 0.000 0.444 501 F N 1.515 121.475 119.950 0.018 0.000 2.426 501 F HA 0.488 5.016 4.527 0.001 0.000 0.309 501 F C 1.134 176.945 175.800 0.018 0.000 1.246 501 F CA 0.529 58.539 58.000 0.016 0.000 1.229 501 F CB 0.536 39.547 39.000 0.018 0.000 1.255 501 F HN 0.254 nan 8.300 nan 0.000 0.558 502 E N 0.000 120.353 120.200 0.255 0.000 2.725 502 E HA 0.000 4.351 4.350 0.001 0.000 0.291 502 E CA 0.000 56.486 56.400 0.143 0.000 0.976 502 E CB 0.000 29.762 29.700 0.103 0.000 0.812 502 E HN 0.000 nan 8.360 nan 0.000 0.440