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 2e0y_1_D DATA FIRST_RESID 391 DATA SEQUENCE TTHYSVVDKD GNAVAVTYTL NTTFGTGIVA GESGILLNNQ XDDFSAKXXX DATA SEQUENCE XXXXXXXGGD ANAVGPNKRP LSSXSPTIVV KDGKTWLVTG SPGGSRIITT DATA SEQUENCE VLQXVVNSID YGLNVAEATN APRFHHQWLP DELRVEKGFS PDTLKLLEAK DATA SEQUENCE GQKVALKEAX GSTQSIXVGP DGELYGASDP RSVDDLTAGY 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 391 T HA 0.000 nan 4.350 nan 0.000 0.228 391 T C 0.000 174.711 174.700 0.019 0.000 1.109 391 T CA 0.000 62.086 62.100 -0.024 0.000 1.349 391 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 392 T N 0.869 115.484 114.554 0.102 0.000 2.932 392 T HA 0.640 4.990 4.350 0.000 0.000 0.318 392 T C -2.078 172.774 174.700 0.252 0.000 1.265 392 T CA -0.543 61.657 62.100 0.167 0.000 1.036 392 T CB 1.483 70.456 68.868 0.174 0.000 1.209 392 T HN 0.794 nan 8.240 nan 0.000 0.484 393 H N 2.138 121.283 119.070 0.125 0.000 2.690 393 H HA 0.727 5.283 4.556 0.000 0.000 0.368 393 H C -1.423 173.982 175.328 0.128 0.000 1.150 393 H CA -0.483 55.599 56.048 0.055 0.000 1.174 393 H CB 1.159 30.918 29.762 -0.006 0.000 1.684 393 H HN 0.688 nan 8.280 nan 0.000 0.538 394 Y N 0.301 120.115 120.300 -0.809 0.000 2.571 394 Y HA 0.738 5.289 4.550 0.000 0.000 0.341 394 Y C -1.519 174.075 175.900 -0.510 0.000 1.076 394 Y CA -1.050 56.787 58.100 -0.438 0.000 1.029 394 Y CB 1.276 39.598 38.460 -0.230 0.000 1.308 394 Y HN 0.547 nan 8.280 nan 0.000 0.461 395 S N 1.337 117.031 115.700 -0.010 0.000 2.542 395 S HA 0.855 5.325 4.470 0.000 0.000 0.293 395 S C -1.369 173.273 174.600 0.071 0.000 1.089 395 S CA -0.793 57.413 58.200 0.009 0.000 0.961 395 S CB 2.057 65.312 63.200 0.091 0.000 1.062 395 S HN 0.622 nan 8.310 nan 0.000 0.483 396 V N 1.959 121.901 119.914 0.047 0.000 2.808 396 V HA 0.661 4.781 4.120 0.000 0.000 0.308 396 V C -1.132 174.981 176.094 0.032 0.000 1.099 396 V CA -0.638 61.693 62.300 0.052 0.000 0.920 396 V CB 2.031 33.894 31.823 0.067 0.000 1.014 396 V HN 0.679 nan 8.190 nan 0.000 0.425 397 V N 3.411 123.344 119.914 0.031 0.000 2.623 397 V HA 0.503 4.623 4.120 0.000 0.000 0.304 397 V C -0.901 175.208 176.094 0.026 0.000 1.054 397 V CA -0.633 61.679 62.300 0.020 0.000 0.882 397 V CB 2.159 33.985 31.823 0.006 0.000 1.002 397 V HN 1.106 nan 8.190 nan 0.000 0.424 398 D N 3.367 123.784 120.400 0.028 0.000 2.437 398 D HA 0.276 4.916 4.640 0.000 0.000 0.259 398 D C 1.036 177.343 176.300 0.011 0.000 1.118 398 D CA -0.787 53.238 54.000 0.043 0.000 1.017 398 D CB 0.913 41.745 40.800 0.053 0.000 1.120 398 D HN 0.533 nan 8.370 nan 0.000 0.541 399 K N -0.751 119.658 120.400 0.015 0.000 2.360 399 K HA -0.131 4.189 4.320 0.000 0.000 0.201 399 K C 0.026 176.620 176.600 -0.010 0.000 1.046 399 K CA 1.095 57.366 56.287 -0.026 0.000 0.945 399 K CB -0.163 32.329 32.500 -0.013 0.000 0.750 399 K HN 0.243 nan 8.250 nan 0.000 0.464 400 D N 0.208 120.612 120.400 0.008 0.000 2.339 400 D HA 0.069 4.710 4.640 0.000 0.000 0.217 400 D C 0.940 177.246 176.300 0.009 0.000 1.050 400 D CA 0.883 54.889 54.000 0.009 0.000 0.856 400 D CB 0.901 41.710 40.800 0.015 0.000 0.922 400 D HN 0.533 nan 8.370 nan 0.000 0.518 401 G N 1.113 109.917 108.800 0.008 0.000 2.175 401 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 401 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 401 G C 0.259 175.171 174.900 0.019 0.000 0.982 401 G CA -0.466 44.642 45.100 0.014 0.000 0.641 401 G HN 0.186 nan 8.290 nan 0.000 0.527 402 N N 0.985 119.695 118.700 0.018 0.000 2.508 402 N HA 0.592 5.333 4.740 0.000 0.000 0.264 402 N C 0.217 175.738 175.510 0.018 0.000 1.216 402 N CA 0.958 54.019 53.050 0.018 0.000 0.943 402 N CB 1.529 40.026 38.487 0.017 0.000 1.113 402 N HN 0.910 nan 8.380 nan 0.000 0.447 403 A N 1.048 123.878 122.820 0.017 0.000 2.475 403 A HA 0.699 5.019 4.320 0.000 0.000 0.301 403 A C -0.952 176.635 177.584 0.005 0.000 1.059 403 A CA -0.574 51.471 52.037 0.015 0.000 0.710 403 A CB 1.347 20.359 19.000 0.020 0.000 1.288 403 A HN 0.341 nan 8.150 nan 0.000 0.408 404 V N 0.419 120.331 119.914 -0.003 0.000 2.808 404 V HA 0.789 4.909 4.120 0.000 0.000 0.308 404 V C -0.080 175.975 176.094 -0.064 0.000 1.099 404 V CA -0.222 62.059 62.300 -0.031 0.000 0.920 404 V CB 1.824 33.629 31.823 -0.031 0.000 1.014 404 V HN 1.554 nan 8.190 nan 0.000 0.425 405 A N 3.934 126.699 122.820 -0.091 0.000 2.335 405 A HA 0.899 5.219 4.320 0.000 0.000 0.304 405 A C -1.161 176.268 177.584 -0.257 0.000 1.118 405 A CA -0.540 51.435 52.037 -0.104 0.000 0.757 405 A CB 1.635 20.685 19.000 0.083 0.000 1.188 405 A HN 0.729 nan 8.150 nan 0.000 0.460 406 V N 2.190 121.694 119.914 -0.684 0.000 2.588 406 V HA 0.668 4.788 4.120 0.000 0.000 0.304 406 V C -0.262 175.422 176.094 -0.684 0.000 1.042 406 V CA -0.332 61.503 62.300 -0.774 0.000 0.877 406 V CB 2.118 33.152 31.823 -1.315 0.000 0.996 406 V HN 0.910 nan 8.190 nan 0.000 0.425 407 T N 5.542 119.977 114.554 -0.198 0.000 2.840 407 T HA 0.651 5.001 4.350 0.000 0.000 0.287 407 T C -0.931 173.849 174.700 0.133 0.000 0.991 407 T CA -0.417 61.716 62.100 0.055 0.000 0.964 407 T CB 0.771 69.743 68.868 0.173 0.000 0.954 407 T HN 0.721 nan 8.240 nan 0.000 0.438 408 Y N -0.028 120.263 120.300 -0.015 0.000 2.638 408 Y HA 0.896 5.446 4.550 0.000 0.000 0.339 408 Y C -0.509 175.397 175.900 0.011 0.000 1.084 408 Y CA -1.131 56.970 58.100 0.002 0.000 1.068 408 Y CB 2.127 40.596 38.460 0.016 0.000 1.294 408 Y HN 0.610 nan 8.280 nan 0.000 0.480 409 T N 0.198 114.705 114.554 -0.078 0.000 2.677 409 T HA 0.333 4.683 4.350 0.000 0.000 0.305 409 T C -1.169 173.437 174.700 -0.158 0.000 1.569 409 T CA -0.709 61.296 62.100 -0.158 0.000 0.984 409 T CB 1.494 70.328 68.868 -0.057 0.000 1.629 409 T HN 0.810 nan 8.240 nan 0.000 0.494 410 L N 1.955 123.100 121.223 -0.131 0.000 2.858 410 L HA 0.386 4.726 4.340 0.000 0.000 0.251 410 L C 1.110 177.948 176.870 -0.052 0.000 1.149 410 L CA 0.259 55.048 54.840 -0.085 0.000 0.955 410 L CB 0.051 42.064 42.059 -0.076 0.000 1.289 410 L HN 0.858 nan 8.230 nan 0.000 0.542 411 N N -0.118 118.548 118.700 -0.057 0.000 3.615 411 N HA -0.208 4.532 4.740 0.000 0.000 0.237 411 N C 0.500 175.984 175.510 -0.043 0.000 0.402 411 N CA 2.029 55.053 53.050 -0.042 0.000 2.423 411 N CB -1.096 37.374 38.487 -0.029 0.000 1.620 411 N HN 0.272 nan 8.380 nan 0.000 0.320 412 T N -1.392 113.145 114.554 -0.028 0.000 2.770 412 T HA 0.540 4.890 4.350 0.000 0.000 0.281 412 T C 0.196 174.864 174.700 -0.054 0.000 0.981 412 T CA 0.431 62.515 62.100 -0.027 0.000 0.955 412 T CB 0.402 69.271 68.868 0.003 0.000 1.060 412 T HN 0.480 nan 8.240 nan 0.000 0.531 413 T N 2.167 116.677 114.554 -0.072 0.000 2.784 413 T HA 0.240 4.590 4.350 0.000 0.000 0.291 413 T C -0.090 174.562 174.700 -0.080 0.000 0.942 413 T CA 0.144 62.122 62.100 -0.203 0.000 1.161 413 T CB -0.988 67.751 68.868 -0.214 0.000 0.885 413 T HN 0.625 nan 8.240 nan 0.000 0.534 414 F N 0.704 120.636 119.950 -0.030 0.000 2.794 414 F HA -0.241 4.286 4.527 0.000 0.000 0.335 414 F C 1.615 177.397 175.800 -0.029 0.000 0.653 414 F CA 1.220 59.202 58.000 -0.029 0.000 1.266 414 F CB -2.258 36.730 39.000 -0.020 0.000 1.666 414 F HN 1.136 nan 8.300 nan 0.000 0.314 415 G N 0.544 109.398 108.800 0.090 0.000 2.596 415 G HA2 -0.405 3.555 3.960 0.000 0.000 0.295 415 G HA3 -0.405 3.555 3.960 0.000 0.000 0.295 415 G C 1.051 175.994 174.900 0.072 0.000 1.240 415 G CA 1.752 46.884 45.100 0.054 0.000 0.985 415 G HN 1.235 nan 8.290 nan 0.000 0.555 416 T N -1.192 113.393 114.554 0.052 0.000 2.962 416 T HA 0.335 4.686 4.350 0.000 0.000 0.270 416 T C 2.706 177.432 174.700 0.044 0.000 1.088 416 T CA 2.011 64.136 62.100 0.043 0.000 1.127 416 T CB -0.276 68.610 68.868 0.030 0.000 0.883 416 T HN 2.810 nan 8.240 nan 0.000 0.493 417 G N 1.244 110.079 108.800 0.059 0.000 2.176 417 G HA2 -0.205 3.755 3.960 0.000 0.000 0.253 417 G HA3 -0.205 3.755 3.960 0.000 0.000 0.253 417 G C 0.020 174.919 174.900 -0.002 0.000 0.979 417 G CA 0.081 45.196 45.100 0.025 0.000 0.641 417 G HN 0.673 nan 8.290 nan 0.000 0.530 418 I N 1.387 121.964 120.570 0.011 0.000 2.315 418 I HA 0.413 4.583 4.170 0.000 0.000 0.291 418 I C 0.666 176.786 176.117 0.006 0.000 1.006 418 I CA -0.973 60.329 61.300 0.004 0.000 1.265 418 I CB 1.616 39.621 38.000 0.008 0.000 1.387 418 I HN -0.126 nan 8.210 nan 0.000 0.475 419 V N 5.835 125.748 119.914 -0.002 0.000 2.607 419 V HA 0.308 4.428 4.120 0.000 0.000 0.289 419 V C 0.749 176.844 176.094 0.003 0.000 1.053 419 V CA -0.572 61.729 62.300 0.001 0.000 0.996 419 V CB 1.613 33.432 31.823 -0.005 0.000 0.995 419 V HN 0.853 nan 8.190 nan 0.000 0.476 420 A N 4.903 127.727 122.820 0.006 0.000 2.544 420 A HA 0.588 4.909 4.320 0.000 0.000 0.301 420 A C 1.201 178.788 177.584 0.005 0.000 1.368 420 A CA 0.480 52.522 52.037 0.007 0.000 1.045 420 A CB -1.016 17.990 19.000 0.010 0.000 1.129 420 A HN 1.771 nan 8.150 nan 0.000 0.540 421 G N 2.019 110.820 108.800 0.003 0.000 2.634 421 G HA2 -0.293 3.667 3.960 0.000 0.000 0.309 421 G HA3 -0.293 3.667 3.960 0.000 0.000 0.309 421 G C 0.496 175.396 174.900 0.000 0.000 1.265 421 G CA 0.523 45.623 45.100 0.001 0.000 0.998 421 G HN 0.683 nan 8.290 nan 0.000 0.551 422 E N 1.356 121.557 120.200 0.001 0.000 2.403 422 E HA 0.167 4.517 4.350 0.000 0.000 0.188 422 E C 2.362 178.963 176.600 0.002 0.000 1.056 422 E CA 0.901 57.301 56.400 0.000 0.000 0.892 422 E CB 0.159 29.859 29.700 0.000 0.000 1.049 422 E HN 0.599 nan 8.360 nan 0.000 0.465 423 S N -0.623 115.079 115.700 0.004 0.000 2.470 423 S HA 0.069 4.539 4.470 0.000 0.000 0.225 423 S C 1.747 176.351 174.600 0.007 0.000 1.006 423 S CA 0.650 58.853 58.200 0.006 0.000 0.934 423 S CB -0.021 63.184 63.200 0.009 0.000 0.778 423 S HN 0.281 nan 8.310 nan 0.000 0.517 424 G N 1.036 109.839 108.800 0.005 0.000 2.148 424 G HA2 -0.236 3.724 3.960 0.000 0.000 0.254 424 G HA3 -0.236 3.724 3.960 0.000 0.000 0.254 424 G C -0.038 174.868 174.900 0.010 0.000 0.981 424 G CA 0.378 45.481 45.100 0.005 0.000 0.670 424 G HN 0.621 nan 8.290 nan 0.000 0.528 425 I N 1.165 121.742 120.570 0.011 0.000 2.321 425 I HA 0.386 4.557 4.170 0.000 0.000 0.291 425 I C 0.953 177.079 176.117 0.016 0.000 0.998 425 I CA -0.908 60.401 61.300 0.015 0.000 1.227 425 I CB 1.219 39.228 38.000 0.015 0.000 1.368 425 I HN -0.049 nan 8.210 nan 0.000 0.466 426 L N 6.868 128.104 121.223 0.022 0.000 2.426 426 L HA 0.254 4.594 4.340 0.000 0.000 0.271 426 L C -0.192 176.691 176.870 0.021 0.000 1.169 426 L CA -0.135 54.723 54.840 0.030 0.000 0.836 426 L CB 0.484 42.580 42.059 0.062 0.000 1.112 426 L HN 0.429 nan 8.230 nan 0.000 0.465 427 L N 2.896 124.132 121.223 0.022 0.000 2.309 427 L HA 0.297 4.637 4.340 0.000 0.000 0.282 427 L C 0.142 177.023 176.870 0.018 0.000 1.036 427 L CA -0.803 54.047 54.840 0.017 0.000 0.806 427 L CB 1.498 43.568 42.059 0.018 0.000 1.220 427 L HN 0.677 nan 8.230 nan 0.000 0.429 428 N N 0.950 119.655 118.700 0.008 0.000 2.371 428 N HA 0.043 4.783 4.740 0.000 0.000 0.243 428 N C -0.256 175.263 175.510 0.014 0.000 1.287 428 N CA -0.497 52.555 53.050 0.003 0.000 0.911 428 N CB 0.310 38.792 38.487 -0.008 0.000 1.142 428 N HN 0.609 nan 8.380 nan 0.000 0.451 429 N N -0.885 117.823 118.700 0.012 0.000 2.598 429 N HA 0.141 4.881 4.740 0.000 0.000 0.309 429 N C -0.692 174.827 175.510 0.014 0.000 1.645 429 N CA -0.574 52.489 53.050 0.022 0.000 0.936 429 N CB 0.343 38.845 38.487 0.025 0.000 1.323 429 N HN 0.593 nan 8.380 nan 0.000 0.497 433 D N -0.191 120.193 120.400 -0.026 0.000 2.349 433 D HA 0.174 4.814 4.640 0.000 0.000 0.224 433 D C -0.097 176.132 176.300 -0.118 0.000 1.029 433 D CA 0.408 54.352 54.000 -0.094 0.000 0.879 433 D CB 0.066 40.767 40.800 -0.166 0.000 0.906 433 D HN 0.271 nan 8.370 nan 0.000 0.528 434 F N 0.106 120.066 119.950 0.017 0.000 2.378 434 F HA 0.181 4.708 4.527 0.000 0.000 0.325 434 F C 1.189 177.001 175.800 0.020 0.000 1.097 434 F CA -0.876 57.135 58.000 0.018 0.000 1.079 434 F CB 1.116 40.126 39.000 0.016 0.000 1.240 434 F HN -0.368 nan 8.300 nan 0.000 0.519 435 S N 1.995 117.858 115.700 0.272 0.000 2.430 435 S HA 0.297 4.767 4.470 0.000 0.000 0.282 435 S C 0.902 175.573 174.600 0.118 0.000 1.186 435 S CA -0.210 58.080 58.200 0.149 0.000 1.060 435 S CB 0.499 63.771 63.200 0.119 0.000 0.966 435 S HN 0.769 nan 8.310 nan 0.000 0.501 436 A N 5.372 128.248 122.820 0.093 0.000 1.948 436 A HA 0.009 4.329 4.320 0.000 0.000 0.220 436 A C 1.186 178.790 177.584 0.034 0.000 1.177 436 A CA 1.360 53.434 52.037 0.061 0.000 0.636 436 A CB -0.120 18.912 19.000 0.052 0.000 0.815 436 A HN 0.759 nan 8.150 nan 0.000 0.449 449 G N -0.987 107.855 108.800 0.069 0.000 2.529 449 G HA2 0.373 4.333 3.960 0.000 0.000 0.277 449 G HA3 0.373 4.333 3.960 0.000 0.000 0.277 449 G C 0.416 175.348 174.900 0.054 0.000 1.383 449 G CA 0.541 45.675 45.100 0.056 0.000 1.050 449 G HN 0.423 nan 8.290 nan 0.000 0.526 450 D N -0.270 120.155 120.400 0.042 0.000 2.351 450 D HA -0.034 4.606 4.640 0.000 0.000 0.216 450 D C 2.508 178.836 176.300 0.048 0.000 0.968 450 D CA 1.036 55.058 54.000 0.036 0.000 0.899 450 D CB -0.287 40.526 40.800 0.022 0.000 0.907 450 D HN 0.366 nan 8.370 nan 0.000 0.514 451 A N 0.819 123.671 122.820 0.053 0.000 1.892 451 A HA -0.233 4.087 4.320 0.000 0.000 0.218 451 A C 1.821 179.462 177.584 0.096 0.000 1.188 451 A CA 1.416 53.489 52.037 0.061 0.000 0.631 451 A CB -0.548 18.483 19.000 0.051 0.000 0.822 451 A HN 0.312 nan 8.150 nan 0.000 0.447 452 N N -0.424 118.347 118.700 0.119 0.000 2.380 452 N HA 0.395 5.136 4.740 0.000 0.000 0.255 452 N C -0.043 175.637 175.510 0.283 0.000 1.158 452 N CA 0.095 53.268 53.050 0.204 0.000 0.878 452 N CB -0.021 38.556 38.487 0.150 0.000 1.138 452 N HN 0.453 nan 8.380 nan 0.000 0.509 453 A N 0.419 123.325 122.820 0.144 0.000 2.322 453 A HA 0.333 4.654 4.320 0.000 0.000 0.269 453 A C 0.469 177.928 177.584 -0.208 0.000 1.094 453 A CA -0.334 51.722 52.037 0.031 0.000 0.807 453 A CB 0.773 19.767 19.000 -0.011 0.000 1.047 453 A HN 0.106 nan 8.150 nan 0.000 0.487 454 V N 1.319 120.975 119.914 -0.430 0.000 2.599 454 V HA 0.442 4.562 4.120 0.000 0.000 0.300 454 V C 1.015 176.770 176.094 -0.566 0.000 1.034 454 V CA 1.205 62.927 62.300 -0.963 0.000 1.115 454 V CB 0.384 31.874 31.823 -0.555 0.000 0.934 454 V HN 1.239 nan 8.190 nan 0.000 0.485 455 G N 5.454 113.894 108.800 -0.600 0.000 2.742 455 G HA2 0.630 4.590 3.960 0.000 0.000 0.296 455 G HA3 0.630 4.590 3.960 0.000 0.000 0.296 455 G C -3.143 171.655 174.900 -0.171 0.000 1.436 455 G CA -1.052 43.891 45.100 -0.261 0.000 0.928 455 G HN 0.543 nan 8.290 nan 0.000 0.520 456 P HA 0.068 nan 4.420 nan 0.000 0.265 456 P C 0.061 177.361 177.300 0.000 0.000 1.193 456 P CA 0.205 63.283 63.100 -0.037 0.000 0.765 456 P CB 0.659 32.343 31.700 -0.027 0.000 0.823 457 N N -1.289 117.429 118.700 0.029 0.000 2.815 457 N HA -0.192 4.548 4.740 0.000 0.000 0.247 457 N C 0.251 175.812 175.510 0.086 0.000 1.030 457 N CA 1.271 54.352 53.050 0.053 0.000 0.881 457 N CB -1.293 37.214 38.487 0.034 0.000 1.134 457 N HN 0.606 nan 8.380 nan 0.000 0.582 458 K N 1.122 121.596 120.400 0.123 0.000 2.185 458 K HA 0.291 4.611 4.320 0.000 0.000 0.271 458 K C -0.039 176.760 176.600 0.332 0.000 1.013 458 K CA -0.321 56.092 56.287 0.208 0.000 0.943 458 K CB 0.703 33.325 32.500 0.204 0.000 0.998 458 K HN 0.050 nan 8.250 nan 0.000 0.468 459 R N 4.195 124.820 120.500 0.208 0.000 2.229 459 R HA 0.271 4.611 4.340 0.000 0.000 0.328 459 R C -2.161 174.088 176.300 -0.084 0.000 1.009 459 R CA -1.871 54.273 56.100 0.073 0.000 0.864 459 R CB 0.886 31.201 30.300 0.027 0.000 1.085 459 R HN 0.517 nan 8.270 nan 0.000 0.453 460 P HA -0.023 nan 4.420 nan 0.000 0.271 460 P C -0.403 176.678 177.300 -0.365 0.000 1.216 460 P CA -0.526 62.007 63.100 -0.945 0.000 0.776 460 P CB 0.734 31.607 31.700 -1.378 0.000 0.881 461 L N 2.192 123.274 121.223 -0.235 0.000 2.483 461 L HA 0.212 4.552 4.340 0.000 0.000 0.276 461 L C 0.593 177.400 176.870 -0.106 0.000 1.213 461 L CA 1.082 55.859 54.840 -0.105 0.000 0.843 461 L CB 0.177 42.211 42.059 -0.042 0.000 1.107 461 L HN 0.534 nan 8.230 nan 0.000 0.487 462 S N 1.872 117.534 115.700 -0.063 0.000 2.569 462 S HA 0.750 5.220 4.470 0.000 0.000 0.280 462 S C -0.542 174.043 174.600 -0.025 0.000 1.111 462 S CA -0.596 57.575 58.200 -0.049 0.000 0.887 462 S CB 1.380 64.552 63.200 -0.046 0.000 1.095 462 S HN 0.730 nan 8.310 nan 0.000 0.476 466 P HA 0.258 nan 4.420 nan 0.000 0.265 466 P C -0.569 176.718 177.300 -0.022 0.000 1.193 466 P CA 0.339 63.444 63.100 0.008 0.000 0.765 466 P CB 0.589 32.334 31.700 0.076 0.000 0.823 467 T N 3.813 118.343 114.554 -0.040 0.000 2.916 467 T HA 0.580 4.930 4.350 0.000 0.000 0.298 467 T C -0.102 174.596 174.700 -0.003 0.000 1.031 467 T CA -0.360 61.724 62.100 -0.026 0.000 0.993 467 T CB 0.996 69.836 68.868 -0.046 0.000 1.045 467 T HN 0.241 nan 8.240 nan 0.000 0.454 468 I N 2.523 123.102 120.570 0.015 0.000 2.466 468 I HA 0.477 4.647 4.170 0.000 0.000 0.289 468 I C -0.699 175.455 176.117 0.061 0.000 1.026 468 I CA -1.071 60.249 61.300 0.034 0.000 1.078 468 I CB 2.033 40.053 38.000 0.033 0.000 1.249 468 I HN 0.267 nan 8.210 nan 0.000 0.429 469 V N 7.057 127.034 119.914 0.104 0.000 2.427 469 V HA 0.413 4.533 4.120 0.000 0.000 0.286 469 V C -0.015 176.215 176.094 0.226 0.000 1.034 469 V CA -0.658 61.749 62.300 0.177 0.000 0.893 469 V CB 2.014 34.015 31.823 0.298 0.000 0.982 469 V HN 0.377 nan 8.190 nan 0.000 0.452 470 V N 4.908 124.914 119.914 0.152 0.000 2.435 470 V HA 0.519 4.639 4.120 0.000 0.000 0.290 470 V C -0.090 176.033 176.094 0.048 0.000 1.030 470 V CA -0.762 61.610 62.300 0.120 0.000 0.881 470 V CB 1.740 33.600 31.823 0.061 0.000 0.983 470 V HN 0.880 nan 8.190 nan 0.000 0.445 471 K N 3.236 123.646 120.400 0.016 0.000 2.426 471 K HA 0.365 4.685 4.320 0.000 0.000 0.254 471 K C -0.663 175.875 176.600 -0.102 0.000 0.936 471 K CA -0.473 55.712 56.287 -0.170 0.000 0.801 471 K CB 1.072 33.262 32.500 -0.516 0.000 1.139 471 K HN 0.740 nan 8.250 nan 0.000 0.424 472 D N 3.608 123.945 120.400 -0.105 0.000 2.708 472 D HA -0.192 4.448 4.640 0.000 0.000 0.236 472 D C 0.661 176.944 176.300 -0.028 0.000 1.146 472 D CA 1.709 55.670 54.000 -0.066 0.000 0.662 472 D CB -1.259 39.501 40.800 -0.068 0.000 1.059 472 D HN 1.112 nan 8.370 nan 0.000 0.428 473 G N -0.673 108.116 108.800 -0.019 0.000 2.189 473 G HA2 -0.371 3.589 3.960 0.000 0.000 0.267 473 G HA3 -0.371 3.589 3.960 0.000 0.000 0.267 473 G C 0.278 175.189 174.900 0.019 0.000 0.975 473 G CA 0.985 46.085 45.100 -0.000 0.000 0.644 473 G HN 0.519 nan 8.290 nan 0.000 0.537 474 K N 0.401 120.821 120.400 0.033 0.000 2.316 474 K HA 0.519 4.839 4.320 0.000 0.000 0.251 474 K C -0.012 176.653 176.600 0.109 0.000 0.934 474 K CA -0.642 55.682 56.287 0.062 0.000 0.802 474 K CB 1.548 34.087 32.500 0.066 0.000 1.171 474 K HN 0.043 nan 8.250 nan 0.000 0.426 475 T N 1.564 116.182 114.554 0.105 0.000 2.905 475 T HA -0.087 4.264 4.350 0.000 0.000 0.299 475 T C 0.078 174.911 174.700 0.221 0.000 1.024 475 T CA 0.633 62.813 62.100 0.133 0.000 1.151 475 T CB 0.201 69.119 68.868 0.084 0.000 0.987 475 T HN 0.676 nan 8.240 nan 0.000 0.535 476 W N 4.193 125.504 121.300 0.018 0.000 3.471 476 W HA 0.519 5.179 4.660 0.000 0.000 0.230 476 W C -0.794 175.744 176.519 0.032 0.000 1.105 476 W CA -0.240 57.120 57.345 0.025 0.000 1.631 476 W CB 0.365 29.833 29.460 0.013 0.000 0.848 476 W HN 0.486 nan 8.180 nan 0.000 0.766 477 L N 1.647 122.850 121.223 -0.034 0.000 2.436 477 L HA 0.654 4.994 4.340 0.000 0.000 0.268 477 L C -1.523 175.309 176.870 -0.063 0.000 0.974 477 L CA -0.985 53.718 54.840 -0.228 0.000 0.826 477 L CB 1.968 43.811 42.059 -0.360 0.000 1.291 477 L HN -0.238 nan 8.230 nan 0.000 0.406 478 V N 4.173 124.049 119.914 -0.064 0.000 2.444 478 V HA 0.831 4.951 4.120 0.000 0.000 0.294 478 V C -0.050 176.044 176.094 -0.001 0.000 1.022 478 V CA -0.205 62.091 62.300 -0.006 0.000 0.850 478 V CB 1.380 33.213 31.823 0.016 0.000 0.992 478 V HN 0.914 nan 8.190 nan 0.000 0.426 479 T N 2.481 117.029 114.554 -0.010 0.000 2.671 479 T HA 0.909 5.259 4.350 0.000 0.000 0.300 479 T C -0.450 174.041 174.700 -0.349 0.000 1.238 479 T CA 0.246 62.299 62.100 -0.079 0.000 1.020 479 T CB 1.990 70.794 68.868 -0.108 0.000 1.503 479 T HN 1.406 nan 8.240 nan 0.000 0.497 480 G N 0.322 108.711 108.800 -0.686 0.000 2.320 480 G HA2 0.524 4.484 3.960 0.000 0.000 0.297 480 G HA3 0.524 4.484 3.960 0.000 0.000 0.297 480 G C -1.110 173.342 174.900 -0.747 0.000 1.344 480 G CA 0.487 44.916 45.100 -1.119 0.000 0.851 480 G HN 1.349 nan 8.290 nan 0.000 0.567 481 S N -0.446 115.017 115.700 -0.395 0.000 2.633 481 S HA 0.791 5.261 4.470 0.000 0.000 0.271 481 S C -3.124 171.462 174.600 -0.023 0.000 1.112 481 S CA -0.072 58.068 58.200 -0.099 0.000 0.828 481 S CB 1.978 65.120 63.200 -0.096 0.000 1.086 481 S HN 0.690 nan 8.310 nan 0.000 0.461 482 P HA 0.686 nan 4.420 nan 0.000 0.301 482 P C 0.330 177.615 177.300 -0.026 0.000 1.309 482 P CA 0.420 63.524 63.100 0.007 0.000 0.782 482 P CB 1.007 32.719 31.700 0.019 0.000 1.282 483 G N -2.676 106.103 108.800 -0.034 0.000 2.174 483 G HA2 0.208 4.168 3.960 0.000 0.000 0.140 483 G HA3 0.208 4.168 3.960 0.000 0.000 0.140 483 G C 0.568 175.431 174.900 -0.062 0.000 1.031 483 G CA 0.400 45.467 45.100 -0.057 0.000 0.728 483 G HN 0.867 nan 8.290 nan 0.000 0.496 484 G N 0.417 109.192 108.800 -0.040 0.000 2.614 484 G HA2 -0.065 3.895 3.960 0.000 0.000 0.303 484 G HA3 -0.065 3.895 3.960 0.000 0.000 0.303 484 G C 1.780 176.665 174.900 -0.024 0.000 1.270 484 G CA 2.491 47.573 45.100 -0.030 0.000 0.988 484 G HN 2.013 nan 8.290 nan 0.000 0.551 485 S N -0.125 115.573 115.700 -0.004 0.000 2.440 485 S HA -0.080 4.390 4.470 0.000 0.000 0.238 485 S C 2.132 176.749 174.600 0.028 0.000 1.010 485 S CA 1.965 60.190 58.200 0.041 0.000 0.972 485 S CB -0.119 63.142 63.200 0.102 0.000 0.774 485 S HN 0.675 nan 8.310 nan 0.000 0.501 486 R N 0.884 121.309 120.500 -0.125 0.000 2.280 486 R HA 0.375 4.715 4.340 0.000 0.000 0.207 486 R C 1.841 178.069 176.300 -0.119 0.000 1.043 486 R CA 0.603 56.525 56.100 -0.298 0.000 1.006 486 R CB -0.841 29.204 30.300 -0.426 0.000 0.885 486 R HN 0.552 nan 8.270 nan 0.000 0.467 487 I N -0.068 120.463 120.570 -0.065 0.000 2.208 487 I HA -0.320 3.850 4.170 0.000 0.000 0.245 487 I C 1.805 177.899 176.117 -0.037 0.000 1.097 487 I CA 1.410 62.678 61.300 -0.053 0.000 1.363 487 I CB -0.272 37.702 38.000 -0.043 0.000 1.051 487 I HN 0.107 nan 8.210 nan 0.000 0.413 488 I N 0.703 121.271 120.570 -0.004 0.000 2.118 488 I HA -0.352 3.818 4.170 0.000 0.000 0.241 488 I C 2.745 178.863 176.117 0.002 0.000 1.070 488 I CA 2.316 63.619 61.300 0.005 0.000 1.327 488 I CB -0.771 37.249 38.000 0.034 0.000 1.034 488 I HN 0.411 nan 8.210 nan 0.000 0.405 489 T N -3.236 111.343 114.554 0.041 0.000 2.951 489 T HA -0.082 4.268 4.350 0.000 0.000 0.268 489 T C 1.784 176.452 174.700 -0.054 0.000 1.073 489 T CA 1.461 63.564 62.100 0.006 0.000 1.134 489 T CB -0.617 68.322 68.868 0.118 0.000 0.884 489 T HN 0.214 nan 8.240 nan 0.000 0.479 490 T N 1.926 116.450 114.554 -0.049 0.000 2.737 490 T HA -0.024 4.326 4.350 0.000 0.000 0.265 490 T C 2.111 176.776 174.700 -0.059 0.000 1.038 490 T CA 1.271 63.336 62.100 -0.059 0.000 1.144 490 T CB -0.557 68.272 68.868 -0.064 0.000 0.866 490 T HN 0.233 nan 8.240 nan 0.000 0.434 491 V N 1.628 121.502 119.914 -0.067 0.000 2.407 491 V HA -0.101 4.019 4.120 0.000 0.000 0.248 491 V C 2.402 178.466 176.094 -0.050 0.000 1.055 491 V CA 1.238 63.495 62.300 -0.072 0.000 1.049 491 V CB -0.664 31.108 31.823 -0.085 0.000 0.662 491 V HN 0.335 nan 8.190 nan 0.000 0.455 492 L N -0.056 121.139 121.223 -0.046 0.000 2.042 492 L HA -0.150 4.190 4.340 0.000 0.000 0.210 492 L C 1.647 178.496 176.870 -0.034 0.000 1.076 492 L CA 1.690 56.507 54.840 -0.039 0.000 0.749 492 L CB -0.484 41.547 42.059 -0.046 0.000 0.893 492 L HN 0.405 nan 8.230 nan 0.000 0.432 496 V N 1.342 121.234 119.914 -0.036 0.000 2.343 496 V HA -0.239 3.881 4.120 0.000 0.000 0.247 496 V C 2.044 177.989 176.094 -0.249 0.000 1.051 496 V CA 3.037 65.248 62.300 -0.149 0.000 1.036 496 V CB -0.883 30.863 31.823 -0.128 0.000 0.654 496 V HN 0.633 nan 8.190 nan 0.000 0.451 497 N N -0.122 118.554 118.700 -0.039 0.000 2.166 497 N HA -0.160 4.580 4.740 0.000 0.000 0.186 497 N C 1.973 177.537 175.510 0.090 0.000 1.019 497 N CA 1.544 54.670 53.050 0.126 0.000 0.856 497 N CB -0.129 38.465 38.487 0.179 0.000 0.993 497 N HN 0.392 nan 8.380 nan 0.000 0.426 498 S N 0.673 116.415 115.700 0.070 0.000 2.362 498 S HA 0.050 4.520 4.470 0.000 0.000 0.221 498 S C 1.996 176.762 174.600 0.277 0.000 1.032 498 S CA 0.633 58.920 58.200 0.146 0.000 0.973 498 S CB -0.018 63.219 63.200 0.062 0.000 0.849 498 S HN 0.233 nan 8.310 nan 0.000 0.465 499 I N 1.567 122.256 120.570 0.199 0.000 2.296 499 I HA -0.094 4.077 4.170 0.000 0.000 0.242 499 I C 1.818 177.918 176.117 -0.029 0.000 1.087 499 I CA 1.054 62.411 61.300 0.096 0.000 1.393 499 I CB -0.274 37.747 38.000 0.034 0.000 1.093 499 I HN 0.176 nan 8.210 nan 0.000 0.421 500 D N 0.195 120.496 120.400 -0.165 0.000 2.183 500 D HA -0.106 4.534 4.640 0.000 0.000 0.205 500 D C 1.626 177.862 176.300 -0.108 0.000 0.962 500 D CA 1.421 55.275 54.000 -0.243 0.000 0.849 500 D CB 0.028 40.530 40.800 -0.496 0.000 0.978 500 D HN 0.343 nan 8.370 nan 0.000 0.488 501 Y N 0.088 120.431 120.300 0.071 0.000 2.457 501 Y HA 0.346 4.897 4.550 0.000 0.000 0.263 501 Y C 1.726 177.660 175.900 0.057 0.000 1.164 501 Y CA -0.509 57.627 58.100 0.061 0.000 1.274 501 Y CB -0.149 38.351 38.460 0.066 0.000 1.097 501 Y HN -0.069 nan 8.280 nan 0.000 0.523 502 G N 1.238 110.139 108.800 0.169 0.000 2.283 502 G HA2 -0.308 3.652 3.960 0.000 0.000 0.280 502 G HA3 -0.308 3.652 3.960 0.000 0.000 0.280 502 G C -0.002 174.969 174.900 0.119 0.000 1.029 502 G CA 0.161 45.343 45.100 0.136 0.000 0.840 502 G HN 0.329 nan 8.290 nan 0.000 0.505 503 L N 0.685 121.987 121.223 0.131 0.000 2.371 503 L HA 0.276 4.616 4.340 0.000 0.000 0.272 503 L C 1.405 178.292 176.870 0.030 0.000 1.124 503 L CA -0.745 54.145 54.840 0.083 0.000 0.816 503 L CB 0.596 42.719 42.059 0.106 0.000 1.129 503 L HN 0.544 nan 8.230 nan 0.000 0.448 504 N N 1.439 120.133 118.700 -0.010 0.000 2.354 504 N HA -0.020 4.720 4.740 0.000 0.000 0.246 504 N C 0.866 176.337 175.510 -0.065 0.000 1.285 504 N CA -0.685 52.324 53.050 -0.069 0.000 0.925 504 N CB 1.482 39.913 38.487 -0.093 0.000 1.174 504 N HN 0.403 nan 8.380 nan 0.000 0.478 505 V N 1.017 120.870 119.914 -0.102 0.000 2.453 505 V HA -0.261 3.859 4.120 0.000 0.000 0.252 505 V C 2.383 178.456 176.094 -0.035 0.000 1.068 505 V CA 2.500 64.750 62.300 -0.084 0.000 1.070 505 V CB -1.143 30.626 31.823 -0.090 0.000 0.664 505 V HN 0.860 nan 8.190 nan 0.000 0.461 506 A N -0.813 121.997 122.820 -0.017 0.000 1.898 506 A HA -0.157 4.164 4.320 0.000 0.000 0.214 506 A C 2.032 179.614 177.584 -0.002 0.000 1.183 506 A CA 1.481 53.516 52.037 -0.002 0.000 0.622 506 A CB -0.483 18.522 19.000 0.008 0.000 0.824 506 A HN 0.657 nan 8.150 nan 0.000 0.444 507 E N 0.017 120.216 120.200 -0.002 0.000 2.077 507 E HA -0.137 4.213 4.350 0.000 0.000 0.193 507 E C 2.254 178.865 176.600 0.019 0.000 0.989 507 E CA 1.016 57.420 56.400 0.007 0.000 0.800 507 E CB -0.295 29.413 29.700 0.013 0.000 0.746 507 E HN 0.606 nan 8.360 nan 0.000 0.452 508 A N 0.801 123.634 122.820 0.021 0.000 1.933 508 A HA -0.157 4.163 4.320 0.000 0.000 0.218 508 A C 2.334 179.932 177.584 0.023 0.000 1.175 508 A CA 1.728 53.788 52.037 0.037 0.000 0.628 508 A CB -0.669 18.343 19.000 0.019 0.000 0.814 508 A HN 0.161 nan 8.150 nan 0.000 0.444 509 T N 0.398 114.955 114.554 0.005 0.000 2.812 509 T HA -0.072 4.278 4.350 0.000 0.000 0.264 509 T C 1.651 176.353 174.700 0.003 0.000 1.042 509 T CA 1.266 63.367 62.100 0.001 0.000 1.140 509 T CB -0.305 68.562 68.868 -0.002 0.000 0.870 509 T HN 0.528 nan 8.240 nan 0.000 0.445 510 N N 1.216 119.916 118.700 -0.000 0.000 2.467 510 N HA 0.172 4.912 4.740 0.000 0.000 0.184 510 N C 0.611 176.108 175.510 -0.021 0.000 1.106 510 N CA -0.090 52.954 53.050 -0.010 0.000 0.892 510 N CB 0.110 38.591 38.487 -0.011 0.000 0.969 510 N HN 0.325 nan 8.380 nan 0.000 0.454 511 A N 2.885 125.700 122.820 -0.009 0.000 2.445 511 A HA 0.260 4.580 4.320 0.000 0.000 0.242 511 A C -1.920 175.641 177.584 -0.039 0.000 1.075 511 A CA -0.934 51.090 52.037 -0.022 0.000 0.777 511 A CB -0.067 18.953 19.000 0.033 0.000 1.013 511 A HN 0.023 nan 8.150 nan 0.000 0.493 512 P HA 0.254 nan 4.420 nan 0.000 0.272 512 P C -0.737 176.617 177.300 0.089 0.000 1.223 512 P CA 0.064 63.039 63.100 -0.209 0.000 0.784 512 P CB 0.636 31.893 31.700 -0.738 0.000 0.923 513 R N 1.089 121.739 120.500 0.250 0.000 2.711 513 R HA 0.665 5.006 4.340 0.000 0.000 0.284 513 R C -0.200 176.452 176.300 0.587 0.000 0.968 513 R CA -0.624 55.706 56.100 0.383 0.000 0.924 513 R CB 1.232 31.618 30.300 0.144 0.000 1.162 513 R HN 0.487 nan 8.270 nan 0.000 0.465 514 F N -0.968 119.164 119.950 0.303 0.000 2.631 514 F HA 0.728 5.255 4.527 0.000 0.000 0.328 514 F C -0.668 175.254 175.800 0.203 0.000 1.067 514 F CA -1.231 56.861 58.000 0.153 0.000 0.969 514 F CB 1.506 40.432 39.000 -0.123 0.000 1.332 514 F HN 0.583 nan 8.300 nan 0.000 0.490 515 H N -0.264 118.882 119.070 0.127 0.000 3.140 515 H HA 0.351 4.907 4.556 0.000 0.000 0.336 515 H C -2.364 173.037 175.328 0.122 0.000 1.142 515 H CA -0.553 55.510 56.048 0.025 0.000 1.308 515 H CB 1.096 30.855 29.762 -0.005 0.000 1.970 515 H HN 0.933 nan 8.280 nan 0.000 0.521 516 H N 4.361 123.153 119.070 -0.463 0.000 2.924 516 H HA 0.185 4.741 4.556 0.000 0.000 0.333 516 H C -0.818 174.248 175.328 -0.438 0.000 0.979 516 H CA -0.442 55.417 56.048 -0.314 0.000 1.326 516 H CB 1.681 31.409 29.762 -0.057 0.000 1.600 516 H HN 0.878 nan 8.280 nan 0.000 0.520 517 Q N 3.902 123.597 119.800 -0.174 0.000 2.225 517 Q HA 0.136 4.476 4.340 0.000 0.000 0.259 517 Q C 0.480 176.687 176.000 0.346 0.000 0.872 517 Q CA -0.616 55.211 55.803 0.041 0.000 1.042 517 Q CB 0.498 29.286 28.738 0.083 0.000 1.142 517 Q HN 0.734 nan 8.270 nan 0.000 0.463 518 W N 0.480 121.936 121.300 0.260 0.000 0.649 518 W HA -0.344 4.316 4.660 0.000 0.000 0.221 518 W C -1.409 175.200 176.519 0.150 0.000 1.002 518 W CA 1.533 58.980 57.345 0.170 0.000 0.879 518 W CB -1.171 28.324 29.460 0.059 0.000 1.806 518 W HN 0.341 nan 8.180 nan 0.000 0.496 519 L N 2.625 123.839 121.223 -0.014 0.000 2.376 519 L HA 0.517 4.857 4.340 0.000 0.000 0.275 519 L C -1.515 175.312 176.870 -0.071 0.000 0.987 519 L CA -1.789 52.906 54.840 -0.242 0.000 0.828 519 L CB 1.079 42.825 42.059 -0.522 0.000 1.249 519 L HN -0.111 nan 8.230 nan 0.000 0.409 520 P HA 0.047 nan 4.420 nan 0.000 0.272 520 P C -0.658 176.569 177.300 -0.122 0.000 1.230 520 P CA -0.396 62.636 63.100 -0.113 0.000 0.788 520 P CB 0.903 32.554 31.700 -0.082 0.000 0.949 521 D N 1.612 121.958 120.400 -0.091 0.000 2.551 521 D HA 0.071 4.711 4.640 0.000 0.000 0.223 521 D C -0.250 175.998 176.300 -0.086 0.000 1.144 521 D CA 0.060 54.064 54.000 0.007 0.000 1.025 521 D CB -0.491 40.335 40.800 0.043 0.000 1.085 521 D HN 0.420 nan 8.370 nan 0.000 0.506 522 E N 1.163 121.140 120.200 -0.371 0.000 2.321 522 E HA 0.291 4.642 4.350 0.000 0.000 0.278 522 E C -1.115 175.185 176.600 -0.499 0.000 0.902 522 E CA -0.987 55.242 56.400 -0.284 0.000 0.758 522 E CB 1.259 30.868 29.700 -0.151 0.000 1.213 522 E HN 0.115 nan 8.360 nan 0.000 0.426 523 L N 3.534 124.654 121.223 -0.171 0.000 2.328 523 L HA 0.359 4.699 4.340 0.000 0.000 0.280 523 L C 0.055 176.931 176.870 0.009 0.000 1.111 523 L CA -0.618 54.210 54.840 -0.021 0.000 0.909 523 L CB 0.199 42.324 42.059 0.109 0.000 1.277 523 L HN 0.615 nan 8.230 nan 0.000 0.433 524 R N 4.172 124.693 120.500 0.034 0.000 2.491 524 R HA 0.471 4.811 4.340 0.000 0.000 0.283 524 R C -0.984 175.417 176.300 0.168 0.000 1.072 524 R CA -0.238 55.921 56.100 0.099 0.000 1.048 524 R CB 0.996 31.381 30.300 0.141 0.000 0.983 524 R HN 0.488 nan 8.270 nan 0.000 0.450 525 V N -0.151 119.858 119.914 0.159 0.000 3.130 525 V HA 0.561 4.681 4.120 0.000 0.000 0.310 525 V C -0.736 175.513 176.094 0.257 0.000 1.158 525 V CA -1.041 61.415 62.300 0.259 0.000 1.029 525 V CB 2.053 34.004 31.823 0.213 0.000 1.057 525 V HN 0.887 nan 8.190 nan 0.000 0.436 526 E N 0.629 121.034 120.200 0.342 0.000 2.302 526 E HA 0.472 4.822 4.350 0.000 0.000 0.255 526 E C -0.816 175.887 176.600 0.173 0.000 1.099 526 E CA -1.063 55.450 56.400 0.188 0.000 0.929 526 E CB 1.295 31.071 29.700 0.127 0.000 1.203 526 E HN 0.672 nan 8.360 nan 0.000 0.459 527 K N -0.262 120.180 120.400 0.071 0.000 2.219 527 K HA 0.330 4.650 4.320 0.000 0.000 0.258 527 K C 0.619 177.178 176.600 -0.067 0.000 1.008 527 K CA 0.485 56.793 56.287 0.035 0.000 0.928 527 K CB 0.558 33.064 32.500 0.010 0.000 0.983 527 K HN 0.803 nan 8.250 nan 0.000 0.484 528 G N 1.032 109.771 108.800 -0.101 0.000 2.421 528 G HA2 -0.174 3.786 3.960 0.000 0.000 0.188 528 G HA3 -0.174 3.786 3.960 0.000 0.000 0.188 528 G C -0.377 174.305 174.900 -0.363 0.000 1.001 528 G CA -0.731 44.210 45.100 -0.265 0.000 0.693 528 G HN 0.422 nan 8.290 nan 0.000 0.479 529 F N 2.120 122.077 119.950 0.011 0.000 2.397 529 F HA 0.699 5.227 4.527 0.000 0.000 0.331 529 F C 1.161 176.952 175.800 -0.015 0.000 1.090 529 F CA -0.171 57.824 58.000 -0.008 0.000 1.065 529 F CB 1.817 40.807 39.000 -0.016 0.000 1.184 529 F HN 0.057 nan 8.300 nan 0.000 0.499 530 S N 2.850 118.647 115.700 0.161 0.000 2.560 530 S HA 0.097 4.567 4.470 0.000 0.000 0.284 530 S C -1.663 172.980 174.600 0.070 0.000 1.327 530 S CA -1.021 57.227 58.200 0.079 0.000 1.055 530 S CB 0.869 64.098 63.200 0.049 0.000 0.868 530 S HN 0.371 nan 8.310 nan 0.000 0.506 531 P HA -0.021 nan 4.420 nan 0.000 0.219 531 P C 0.646 177.957 177.300 0.018 0.000 1.150 531 P CA 0.806 63.924 63.100 0.032 0.000 0.814 531 P CB 0.094 31.808 31.700 0.022 0.000 0.787 532 D N -1.498 118.911 120.400 0.015 0.000 2.144 532 D HA -0.086 4.554 4.640 0.000 0.000 0.200 532 D C 1.774 178.072 176.300 -0.003 0.000 0.978 532 D CA 1.358 55.360 54.000 0.004 0.000 0.833 532 D CB -0.797 40.004 40.800 0.003 0.000 0.961 532 D HN 0.142 nan 8.370 nan 0.000 0.470 533 T N 1.026 115.581 114.554 0.002 0.000 2.851 533 T HA 0.034 4.384 4.350 0.000 0.000 0.262 533 T C 2.197 176.870 174.700 -0.045 0.000 1.043 533 T CA 0.298 62.386 62.100 -0.021 0.000 1.140 533 T CB -0.054 68.810 68.868 -0.007 0.000 0.872 533 T HN 0.098 nan 8.240 nan 0.000 0.446 534 L N 0.525 121.732 121.223 -0.025 0.000 2.131 534 L HA -0.063 4.277 4.340 0.000 0.000 0.210 534 L C 2.595 179.446 176.870 -0.032 0.000 1.092 534 L CA 1.296 56.112 54.840 -0.041 0.000 0.759 534 L CB -0.470 41.585 42.059 -0.006 0.000 0.903 534 L HN 0.219 nan 8.230 nan 0.000 0.435 535 K N 0.229 120.618 120.400 -0.018 0.000 2.097 535 K HA -0.124 4.196 4.320 0.000 0.000 0.206 535 K C 2.119 178.706 176.600 -0.022 0.000 1.049 535 K CA 1.078 57.356 56.287 -0.015 0.000 0.933 535 K CB -0.112 32.383 32.500 -0.008 0.000 0.717 535 K HN 0.249 nan 8.250 nan 0.000 0.442 536 L N 0.787 121.993 121.223 -0.028 0.000 2.046 536 L HA -0.190 4.150 4.340 0.000 0.000 0.208 536 L C 2.297 179.143 176.870 -0.041 0.000 1.077 536 L CA 1.038 55.859 54.840 -0.032 0.000 0.747 536 L CB -0.401 41.636 42.059 -0.036 0.000 0.896 536 L HN 0.191 nan 8.230 nan 0.000 0.432 537 L N -0.508 120.680 121.223 -0.058 0.000 2.056 537 L HA -0.205 4.135 4.340 0.000 0.000 0.207 537 L C 2.533 179.380 176.870 -0.038 0.000 1.078 537 L CA 1.284 56.084 54.840 -0.066 0.000 0.749 537 L CB -0.412 41.584 42.059 -0.106 0.000 0.901 537 L HN 0.275 nan 8.230 nan 0.000 0.433 538 E N -0.009 120.173 120.200 -0.030 0.000 2.110 538 E HA -0.215 4.135 4.350 0.000 0.000 0.193 538 E C 2.260 178.853 176.600 -0.012 0.000 0.988 538 E CA 1.093 57.483 56.400 -0.016 0.000 0.804 538 E CB -0.143 29.550 29.700 -0.012 0.000 0.745 538 E HN 0.498 nan 8.360 nan 0.000 0.458 539 A N 1.384 124.195 122.820 -0.015 0.000 2.015 539 A HA -0.175 4.145 4.320 0.000 0.000 0.219 539 A C 1.813 179.390 177.584 -0.011 0.000 1.163 539 A CA 1.158 53.188 52.037 -0.012 0.000 0.646 539 A CB -0.177 18.816 19.000 -0.013 0.000 0.806 539 A HN 0.041 nan 8.150 nan 0.000 0.448 540 K N -1.655 118.736 120.400 -0.016 0.000 2.432 540 K HA 0.171 4.492 4.320 0.000 0.000 0.196 540 K C 1.088 177.684 176.600 -0.007 0.000 1.038 540 K CA 0.536 56.814 56.287 -0.014 0.000 0.986 540 K CB -0.003 32.484 32.500 -0.023 0.000 0.782 540 K HN 0.651 nan 8.250 nan 0.000 0.485 541 G N 0.756 109.555 108.800 -0.003 0.000 2.184 541 G HA2 -0.179 3.781 3.960 0.000 0.000 0.206 541 G HA3 -0.179 3.781 3.960 0.000 0.000 0.206 541 G C -0.229 174.682 174.900 0.018 0.000 0.995 541 G CA -0.511 44.593 45.100 0.006 0.000 0.651 541 G HN 0.108 nan 8.290 nan 0.000 0.511 542 Q N 0.663 120.472 119.800 0.016 0.000 2.314 542 Q HA 0.339 4.679 4.340 0.000 0.000 0.258 542 Q C 0.089 176.106 176.000 0.028 0.000 0.954 542 Q CA 0.131 55.957 55.803 0.039 0.000 0.890 542 Q CB 0.973 29.724 28.738 0.023 0.000 1.210 542 Q HN 0.247 nan 8.270 nan 0.000 0.410 543 K N 2.500 122.926 120.400 0.042 0.000 2.244 543 K HA 0.247 4.567 4.320 0.000 0.000 0.263 543 K C -0.519 176.079 176.600 -0.002 0.000 1.103 543 K CA -0.411 55.884 56.287 0.014 0.000 0.966 543 K CB 0.417 32.922 32.500 0.009 0.000 1.429 543 K HN 0.313 nan 8.250 nan 0.000 0.434 544 V N 1.999 121.910 119.914 -0.005 0.000 2.572 544 V HA 0.215 4.335 4.120 0.000 0.000 0.291 544 V C 0.431 176.525 176.094 -0.000 0.000 1.039 544 V CA -0.357 61.938 62.300 -0.009 0.000 1.055 544 V CB 1.006 32.820 31.823 -0.016 0.000 0.969 544 V HN 0.704 nan 8.190 nan 0.000 0.482 545 A N 6.394 129.218 122.820 0.008 0.000 2.375 545 A HA 0.586 4.906 4.320 0.000 0.000 0.291 545 A C -0.789 176.820 177.584 0.041 0.000 1.160 545 A CA -0.531 51.516 52.037 0.017 0.000 0.747 545 A CB 1.041 20.043 19.000 0.003 0.000 1.170 545 A HN 0.704 nan 8.150 nan 0.000 0.458 546 L N 3.381 124.631 121.223 0.046 0.000 2.369 546 L HA 0.416 4.756 4.340 0.000 0.000 0.279 546 L C -0.639 176.263 176.870 0.053 0.000 1.108 546 L CA 0.717 55.596 54.840 0.065 0.000 0.852 546 L CB 0.279 42.374 42.059 0.060 0.000 1.169 546 L HN 0.666 nan 8.230 nan 0.000 0.452 547 K N 3.460 123.898 120.400 0.063 0.000 2.261 547 K HA 0.359 4.679 4.320 0.000 0.000 0.242 547 K C -0.541 176.085 176.600 0.044 0.000 1.083 547 K CA -0.759 55.556 56.287 0.045 0.000 0.880 547 K CB 1.158 33.683 32.500 0.041 0.000 1.353 547 K HN 0.667 nan 8.250 nan 0.000 0.486 548 E N 0.381 120.597 120.200 0.027 0.000 2.409 548 E HA 0.385 4.735 4.350 0.000 0.000 0.257 548 E C 0.031 176.643 176.600 0.020 0.000 1.150 548 E CA -0.572 55.840 56.400 0.020 0.000 0.942 548 E CB 0.510 30.215 29.700 0.009 0.000 0.979 548 E HN 0.506 nan 8.360 nan 0.000 0.447 552 S N 0.117 115.816 115.700 -0.003 0.000 2.488 552 S HA 0.492 4.962 4.470 0.000 0.000 0.151 552 S C 0.176 174.796 174.600 0.032 0.000 1.401 552 S CA 0.295 58.506 58.200 0.017 0.000 1.221 552 S CB -0.395 62.822 63.200 0.029 0.000 1.407 552 S HN 1.542 nan 8.310 nan 0.000 0.406 553 T N 1.996 116.557 114.554 0.012 0.000 2.919 553 T HA 0.519 4.869 4.350 0.000 0.000 0.302 553 T C -0.492 174.241 174.700 0.056 0.000 1.031 553 T CA -0.392 61.713 62.100 0.008 0.000 1.127 553 T CB 0.915 69.770 68.868 -0.022 0.000 0.952 553 T HN 0.418 nan 8.240 nan 0.000 0.540 554 Q N 2.297 122.166 119.800 0.115 0.000 2.414 554 Q HA 0.452 4.793 4.340 0.000 0.000 0.256 554 Q C -1.087 174.993 176.000 0.134 0.000 0.974 554 Q CA -0.465 55.419 55.803 0.136 0.000 0.723 554 Q CB 2.078 30.930 28.738 0.190 0.000 1.281 554 Q HN 0.849 nan 8.270 nan 0.000 0.470 555 S N 2.015 117.750 115.700 0.059 0.000 2.634 555 S HA 0.824 5.294 4.470 0.000 0.000 0.296 555 S C 0.067 174.671 174.600 0.006 0.000 1.104 555 S CA -0.578 57.638 58.200 0.025 0.000 0.920 555 S CB 1.841 65.025 63.200 -0.027 0.000 1.111 555 S HN 0.465 nan 8.310 nan 0.000 0.493 559 G N 3.746 112.722 108.800 0.293 0.000 2.562 559 G HA2 0.581 4.541 3.960 0.000 0.000 0.275 559 G HA3 0.581 4.541 3.960 0.000 0.000 0.275 559 G C -0.851 174.170 174.900 0.202 0.000 1.196 559 G CA -0.780 44.508 45.100 0.315 0.000 0.908 559 G HN 0.557 nan 8.290 nan 0.000 0.524 560 P HA -0.084 nan 4.420 nan 0.000 0.218 560 P C 0.752 178.097 177.300 0.075 0.000 1.149 560 P CA 1.265 64.427 63.100 0.105 0.000 0.817 560 P CB 0.190 31.937 31.700 0.078 0.000 0.785 561 D N -1.390 119.057 120.400 0.078 0.000 2.349 561 D HA 0.040 4.680 4.640 0.000 0.000 0.224 561 D C 1.394 177.708 176.300 0.024 0.000 1.029 561 D CA 0.838 54.865 54.000 0.046 0.000 0.879 561 D CB -0.493 40.335 40.800 0.047 0.000 0.906 561 D HN 0.285 nan 8.370 nan 0.000 0.528 562 G N 1.149 109.968 108.800 0.032 0.000 2.175 562 G HA2 -0.288 3.672 3.960 0.000 0.000 0.244 562 G HA3 -0.288 3.672 3.960 0.000 0.000 0.244 562 G C 0.071 174.935 174.900 -0.060 0.000 0.982 562 G CA 0.118 45.214 45.100 -0.007 0.000 0.641 562 G HN 0.466 nan 8.290 nan 0.000 0.527 563 E N 0.682 120.844 120.200 -0.063 0.000 2.344 563 E HA 0.534 4.884 4.350 0.000 0.000 0.270 563 E C 0.607 176.977 176.600 -0.384 0.000 1.021 563 E CA -0.226 56.035 56.400 -0.231 0.000 0.887 563 E CB 0.237 29.818 29.700 -0.199 0.000 0.997 563 E HN 0.385 nan 8.360 nan 0.000 0.429 564 L N 5.186 126.115 121.223 -0.488 0.000 2.309 564 L HA 0.414 4.754 4.340 0.000 0.000 0.282 564 L C -0.852 175.657 176.870 -0.601 0.000 1.036 564 L CA -0.955 53.648 54.840 -0.395 0.000 0.806 564 L CB 0.754 42.688 42.059 -0.210 0.000 1.220 564 L HN 0.598 nan 8.230 nan 0.000 0.429 565 Y N 0.972 121.241 120.300 -0.052 0.000 2.338 565 Y HA 0.688 5.238 4.550 0.000 0.000 0.333 565 Y C 0.539 176.404 175.900 -0.059 0.000 0.968 565 Y CA -0.734 57.335 58.100 -0.051 0.000 1.123 565 Y CB 2.205 40.629 38.460 -0.059 0.000 1.165 565 Y HN 0.586 nan 8.280 nan 0.000 0.452 566 G N 0.838 109.685 108.800 0.078 0.000 2.630 566 G HA2 0.859 4.819 3.960 0.000 0.000 0.296 566 G HA3 0.859 4.819 3.960 0.000 0.000 0.296 566 G C -1.706 173.214 174.900 0.035 0.000 1.285 566 G CA -1.070 44.053 45.100 0.038 0.000 0.958 566 G HN 0.827 nan 8.290 nan 0.000 0.479 567 A N -0.091 122.743 122.820 0.023 0.000 2.513 567 A HA 0.749 5.069 4.320 0.000 0.000 0.296 567 A C -0.530 177.068 177.584 0.023 0.000 1.052 567 A CA -0.444 51.605 52.037 0.020 0.000 0.714 567 A CB 1.448 20.455 19.000 0.011 0.000 1.279 567 A HN 0.921 nan 8.150 nan 0.000 0.397 568 S N 1.166 116.880 115.700 0.023 0.000 2.525 568 S HA 0.415 4.885 4.470 0.000 0.000 0.290 568 S C -0.439 174.173 174.600 0.020 0.000 1.152 568 S CA -0.440 57.776 58.200 0.027 0.000 1.072 568 S CB 1.182 64.398 63.200 0.026 0.000 1.027 568 S HN 0.753 nan 8.310 nan 0.000 0.500 569 D N 3.192 123.605 120.400 0.022 0.000 2.458 569 D HA 0.057 4.697 4.640 0.000 0.000 0.243 569 D C -1.291 175.015 176.300 0.010 0.000 1.146 569 D CA -1.362 52.646 54.000 0.014 0.000 0.877 569 D CB 1.141 41.950 40.800 0.015 0.000 1.176 569 D HN 0.188 nan 8.370 nan 0.000 0.461 570 P HA -0.049 nan 4.420 nan 0.000 0.233 570 P C 0.860 178.161 177.300 0.002 0.000 1.167 570 P CA 0.522 63.624 63.100 0.002 0.000 0.770 570 P CB 0.360 32.058 31.700 -0.002 0.000 0.837 571 R N -0.214 120.287 120.500 0.002 0.000 2.235 571 R HA 0.094 4.434 4.340 0.000 0.000 0.213 571 R C 0.571 176.872 176.300 0.002 0.000 1.059 571 R CA 0.567 56.667 56.100 0.001 0.000 0.997 571 R CB -0.168 30.132 30.300 -0.000 0.000 0.884 571 R HN 0.104 nan 8.270 nan 0.000 0.462 572 S N 1.212 116.915 115.700 0.005 0.000 2.498 572 S HA 0.226 4.697 4.470 0.000 0.000 0.324 572 S C -0.048 174.555 174.600 0.006 0.000 1.071 572 S CA -0.868 57.335 58.200 0.005 0.000 1.113 572 S CB 1.703 64.909 63.200 0.010 0.000 0.976 572 S HN 0.134 nan 8.310 nan 0.000 0.462 573 V N 0.802 120.719 119.914 0.004 0.000 2.843 573 V HA 0.328 4.449 4.120 0.000 0.000 0.305 573 V C 0.378 176.476 176.094 0.005 0.000 1.065 573 V CA -0.230 62.073 62.300 0.005 0.000 1.116 573 V CB 0.061 31.887 31.823 0.005 0.000 0.968 573 V HN 0.928 nan 8.190 nan 0.000 0.487 574 D N 0.193 120.597 120.400 0.006 0.000 3.079 574 D HA -0.156 4.484 4.640 0.000 0.000 0.214 574 D C 0.156 176.459 176.300 0.005 0.000 1.145 574 D CA 1.605 55.608 54.000 0.005 0.000 0.958 574 D CB -1.045 39.758 40.800 0.005 0.000 1.117 574 D HN 1.133 nan 8.370 nan 0.000 0.416 575 D N 0.515 120.920 120.400 0.008 0.000 2.423 575 D HA 0.604 5.244 4.640 0.000 0.000 0.255 575 D C 0.279 176.586 176.300 0.011 0.000 1.174 575 D CA -0.605 53.402 54.000 0.012 0.000 1.008 575 D CB 1.268 42.080 40.800 0.020 0.000 1.101 575 D HN 0.187 nan 8.370 nan 0.000 0.516 576 L N -1.669 119.562 121.223 0.013 0.000 2.591 576 L HA 0.467 4.807 4.340 0.000 0.000 0.257 576 L C -1.548 175.330 176.870 0.015 0.000 0.935 576 L CA -0.042 54.804 54.840 0.011 0.000 0.873 576 L CB 2.329 44.390 42.059 0.003 0.000 1.397 576 L HN 0.551 nan 8.230 nan 0.000 0.414 577 T N 3.268 117.833 114.554 0.017 0.000 2.812 577 T HA 0.963 5.313 4.350 0.000 0.000 0.282 577 T C -0.771 173.939 174.700 0.017 0.000 0.990 577 T CA 0.032 62.144 62.100 0.020 0.000 0.960 577 T CB 1.501 70.383 68.868 0.024 0.000 0.948 577 T HN 0.912 nan 8.240 nan 0.000 0.438 578 A N 2.085 124.916 122.820 0.019 0.000 2.609 578 A HA 1.027 5.347 4.320 0.000 0.000 0.291 578 A C -0.246 177.363 177.584 0.042 0.000 1.096 578 A CA -0.438 51.613 52.037 0.024 0.000 0.684 578 A CB 1.731 20.743 19.000 0.021 0.000 1.282 578 A HN 1.105 nan 8.150 nan 0.000 0.412 579 G N -1.346 107.489 108.800 0.059 0.000 2.731 579 G HA2 0.779 4.739 3.960 0.000 0.000 0.309 579 G HA3 0.779 4.739 3.960 0.000 0.000 0.309 579 G C -1.157 173.861 174.900 0.196 0.000 1.273 579 G CA 0.271 45.441 45.100 0.116 0.000 0.798 579 G HN 2.054 nan 8.290 nan 0.000 0.509 580 Y N 0.000 120.279 120.300 -0.035 0.000 2.660 580 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 580 Y CA 0.000 58.081 58.100 -0.031 0.000 1.940 580 Y CB 0.000 38.445 38.460 -0.025 0.000 1.050 580 Y HN 0.000 nan 8.280 nan 0.000 0.758