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 2xph_1_A DATA FIRST_RESID 418 DATA SEQUENCE DEFPEITEEM EKEIKNVFRN GNQDEVLSEA FRLTITRKDI QTLNHLNWLN DATA SEQUENCE DEIINFYMNM LMERSKEKGL PSVHAFNTFF FTKLKTAGYQ AVKRWTKKVD DATA SEQUENCE VFSVDILLVP IHLGVHWCLA VVDFRKKNIT YYDSMGGINN EACRILLQYL DATA SEQUENCE KQESIDKKRK EFDTNGWQLF SKKSQEIPQQ MNGSDCGMFA CKYADCITKD DATA SEQUENCE RPINFTQQHM PYFRKRMVWE ILHRKLL 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 418 D HA 0.000 nan 4.640 nan 0.000 0.175 418 D C 0.000 176.430 176.300 0.216 0.000 2.045 418 D CA 0.000 54.087 54.000 0.145 0.000 0.868 418 D CB 0.000 40.859 40.800 0.099 0.000 0.688 419 E N 0.551 120.823 120.200 0.120 0.000 2.265 419 E HA 0.431 4.783 4.350 0.003 0.000 0.262 419 E C -1.516 175.133 176.600 0.082 0.000 0.889 419 E CA -0.527 55.958 56.400 0.141 0.000 0.789 419 E CB 1.349 31.072 29.700 0.038 0.000 1.221 419 E HN -0.046 nan 8.360 nan 0.000 0.414 420 F N 3.590 123.475 119.950 -0.108 0.000 2.469 420 F HA 0.395 4.924 4.527 0.003 0.000 0.332 420 F C -1.636 174.145 175.800 -0.032 0.000 1.103 420 F CA -2.308 55.647 58.000 -0.075 0.000 0.979 420 F CB 1.218 40.068 39.000 -0.249 0.000 1.137 420 F HN 0.315 nan 8.300 nan 0.000 0.463 421 P HA -0.127 nan 4.420 nan 0.000 0.255 421 P C -0.315 177.069 177.300 0.141 0.000 1.151 421 P CA 0.431 63.602 63.100 0.119 0.000 0.767 421 P CB 0.361 32.123 31.700 0.102 0.000 0.736 422 E N 2.807 123.028 120.200 0.034 0.000 2.383 422 E HA 0.144 4.495 4.350 0.003 0.000 0.264 422 E C -0.164 176.414 176.600 -0.038 0.000 1.050 422 E CA -0.453 55.954 56.400 0.012 0.000 0.896 422 E CB 0.550 30.232 29.700 -0.031 0.000 0.982 422 E HN 0.376 nan 8.360 nan 0.000 0.424 423 I N 4.118 124.678 120.570 -0.015 0.000 2.297 423 I HA 0.054 4.226 4.170 0.003 0.000 0.291 423 I C 0.941 176.990 176.117 -0.113 0.000 1.033 423 I CA -0.491 60.729 61.300 -0.134 0.000 1.253 423 I CB 0.920 38.871 38.000 -0.083 0.000 1.396 423 I HN 0.492 nan 8.210 nan 0.000 0.476 424 T N 1.130 115.592 114.554 -0.153 0.000 2.802 424 T HA 0.047 4.399 4.350 0.003 0.000 0.305 424 T C 1.202 175.864 174.700 -0.062 0.000 1.053 424 T CA -0.424 61.620 62.100 -0.092 0.000 1.058 424 T CB 1.078 69.894 68.868 -0.088 0.000 0.988 424 T HN 0.731 nan 8.240 nan 0.000 0.539 425 E N 0.405 120.586 120.200 -0.031 0.000 2.153 425 E HA -0.190 4.161 4.350 0.003 0.000 0.194 425 E C 1.649 178.251 176.600 0.004 0.000 0.988 425 E CA 1.566 57.960 56.400 -0.010 0.000 0.811 425 E CB -0.412 29.287 29.700 -0.003 0.000 0.746 425 E HN 0.796 nan 8.360 nan 0.000 0.466 426 E N 0.239 120.442 120.200 0.004 0.000 2.072 426 E HA -0.038 4.314 4.350 0.003 0.000 0.190 426 E C 2.032 178.672 176.600 0.066 0.000 0.982 426 E CA 1.667 58.088 56.400 0.035 0.000 0.803 426 E CB -0.188 29.534 29.700 0.037 0.000 0.755 426 E HN 0.349 nan 8.360 nan 0.000 0.453 427 M N 0.156 119.768 119.600 0.020 0.000 2.065 427 M HA -0.206 4.276 4.480 0.003 0.000 0.259 427 M C 2.203 178.551 176.300 0.079 0.000 1.069 427 M CA 1.500 56.817 55.300 0.029 0.000 1.110 427 M CB -0.290 32.071 32.600 -0.398 0.000 1.328 427 M HN -0.040 nan 8.290 nan 0.000 0.405 428 E N 0.868 121.067 120.200 -0.002 0.000 2.149 428 E HA -0.300 4.052 4.350 0.003 0.000 0.215 428 E C 1.831 178.459 176.600 0.046 0.000 1.055 428 E CA 2.123 58.534 56.400 0.019 0.000 0.870 428 E CB -0.208 29.497 29.700 0.008 0.000 0.764 428 E HN 0.371 nan 8.360 nan 0.000 0.463 429 K N -0.019 120.414 120.400 0.054 0.000 2.148 429 K HA -0.170 4.152 4.320 0.003 0.000 0.204 429 K C 1.979 178.615 176.600 0.059 0.000 1.050 429 K CA 1.565 57.884 56.287 0.053 0.000 0.942 429 K CB -0.040 32.490 32.500 0.050 0.000 0.724 429 K HN 0.175 nan 8.250 nan 0.000 0.446 430 E N 0.399 120.661 120.200 0.104 0.000 2.107 430 E HA -0.137 4.215 4.350 0.003 0.000 0.191 430 E C 1.999 178.612 176.600 0.021 0.000 0.982 430 E CA 1.066 57.527 56.400 0.102 0.000 0.809 430 E CB -0.028 29.814 29.700 0.235 0.000 0.756 430 E HN 0.314 nan 8.360 nan 0.000 0.459 431 I N 1.245 121.824 120.570 0.014 0.000 2.127 431 I HA -0.322 3.850 4.170 0.003 0.000 0.241 431 I C 2.518 178.525 176.117 -0.183 0.000 1.075 431 I CA 1.128 62.323 61.300 -0.175 0.000 1.334 431 I CB -0.201 37.712 38.000 -0.145 0.000 1.040 431 I HN 0.007 nan 8.210 nan 0.000 0.405 432 K N 0.633 121.019 120.400 -0.024 0.000 2.044 432 K HA -0.236 4.086 4.320 0.003 0.000 0.210 432 K C 1.838 178.464 176.600 0.042 0.000 1.049 432 K CA 1.959 58.278 56.287 0.053 0.000 0.927 432 K CB -0.588 31.948 32.500 0.061 0.000 0.713 432 K HN 0.319 nan 8.250 nan 0.000 0.443 433 N N 0.113 118.818 118.700 0.009 0.000 2.364 433 N HA -0.139 4.603 4.740 0.003 0.000 0.183 433 N C 1.540 177.046 175.510 -0.007 0.000 1.022 433 N CA 1.092 54.146 53.050 0.006 0.000 0.883 433 N CB 0.212 38.698 38.487 -0.003 0.000 0.965 433 N HN 0.118 nan 8.380 nan 0.000 0.438 434 V N -3.508 116.376 119.914 -0.050 0.000 3.125 434 V HA 0.179 4.301 4.120 0.003 0.000 0.249 434 V C 1.074 177.209 176.094 0.067 0.000 1.113 434 V CA 0.681 62.950 62.300 -0.051 0.000 1.106 434 V CB -0.567 31.172 31.823 -0.139 0.000 0.768 434 V HN -0.005 nan 8.190 nan 0.000 0.468 435 F N 2.139 122.076 119.950 -0.022 0.000 2.795 435 F HA 0.403 4.931 4.527 0.003 0.000 0.303 435 F C 1.279 177.070 175.800 -0.015 0.000 1.186 435 F CA -0.354 57.626 58.000 -0.033 0.000 1.415 435 F CB -0.873 38.093 39.000 -0.057 0.000 1.106 435 F HN 0.218 nan 8.300 nan 0.000 0.558 436 R N 0.847 121.449 120.500 0.171 0.000 2.598 436 R HA 0.235 4.577 4.340 0.003 0.000 0.279 436 R C 0.215 176.559 176.300 0.074 0.000 0.984 436 R CA -0.721 55.440 56.100 0.102 0.000 0.999 436 R CB 0.670 31.013 30.300 0.071 0.000 1.114 436 R HN 0.040 nan 8.270 nan 0.000 0.493 437 N N 1.332 120.066 118.700 0.057 0.000 2.356 437 N HA 0.129 4.871 4.740 0.003 0.000 0.252 437 N C -0.003 175.526 175.510 0.033 0.000 1.241 437 N CA 1.037 54.112 53.050 0.042 0.000 0.861 437 N CB 0.911 39.419 38.487 0.035 0.000 1.075 437 N HN 0.820 nan 8.380 nan 0.000 0.461 438 G N 0.745 109.561 108.800 0.027 0.000 2.339 438 G HA2 -0.056 3.906 3.960 0.003 0.000 0.302 438 G HA3 -0.056 3.906 3.960 0.003 0.000 0.302 438 G C -1.246 173.663 174.900 0.016 0.000 1.425 438 G CA -1.080 44.031 45.100 0.018 0.000 0.899 438 G HN 0.658 nan 8.290 nan 0.000 0.619 439 N N 0.458 119.163 118.700 0.009 0.000 2.315 439 N HA -0.055 4.687 4.740 0.003 0.000 0.270 439 N C 0.490 176.005 175.510 0.009 0.000 1.329 439 N CA 0.343 53.397 53.050 0.008 0.000 0.860 439 N CB 0.690 39.178 38.487 0.002 0.000 1.095 439 N HN 0.720 nan 8.380 nan 0.000 0.487 440 Q N 0.617 120.425 119.800 0.014 0.000 2.294 440 Q HA 0.010 4.351 4.340 0.003 0.000 0.222 440 Q C -0.382 175.624 176.000 0.011 0.000 0.903 440 Q CA 0.243 56.056 55.803 0.017 0.000 0.966 440 Q CB 0.166 28.918 28.738 0.023 0.000 1.091 440 Q HN 0.565 nan 8.270 nan 0.000 0.438 441 D N -0.001 120.401 120.400 0.003 0.000 2.401 441 D HA -0.031 4.610 4.640 0.003 0.000 0.269 441 D C -0.516 175.777 176.300 -0.012 0.000 1.117 441 D CA 0.133 54.132 54.000 -0.002 0.000 0.829 441 D CB 0.591 41.390 40.800 -0.001 0.000 1.350 441 D HN 0.385 nan 8.370 nan 0.000 0.529 442 E N 1.322 121.514 120.200 -0.013 0.000 2.820 442 E HA 0.019 4.371 4.350 0.003 0.000 0.251 442 E C 0.017 176.596 176.600 -0.035 0.000 0.944 442 E CA 0.180 56.566 56.400 -0.024 0.000 0.955 442 E CB 0.808 30.493 29.700 -0.024 0.000 0.904 442 E HN -0.192 nan 8.360 nan 0.000 0.513 443 V N 5.742 125.631 119.914 -0.042 0.000 2.223 443 V HA -0.068 4.053 4.120 0.003 0.000 0.249 443 V C 1.195 177.242 176.094 -0.079 0.000 1.233 443 V CA -0.205 62.064 62.300 -0.053 0.000 1.131 443 V CB 0.053 31.851 31.823 -0.043 0.000 1.298 443 V HN 0.717 nan 8.190 nan 0.000 0.498 444 L N 2.073 123.236 121.223 -0.100 0.000 2.265 444 L HA 0.052 4.394 4.340 0.003 0.000 0.215 444 L C 1.041 177.808 176.870 -0.170 0.000 1.117 444 L CA 1.391 56.148 54.840 -0.139 0.000 0.782 444 L CB -0.609 41.357 42.059 -0.154 0.000 0.914 444 L HN 0.695 nan 8.230 nan 0.000 0.441 445 S N -1.635 113.968 115.700 -0.161 0.000 2.597 445 S HA 0.416 4.887 4.470 0.003 0.000 0.274 445 S C -1.373 173.191 174.600 -0.059 0.000 1.132 445 S CA -0.734 57.378 58.200 -0.146 0.000 0.835 445 S CB 1.773 64.809 63.200 -0.274 0.000 1.092 445 S HN 0.261 nan 8.310 nan 0.000 0.457 446 E N 1.238 121.463 120.200 0.043 0.000 2.428 446 E HA 0.582 4.933 4.350 0.003 0.000 0.307 446 E C -1.583 175.002 176.600 -0.024 0.000 0.902 446 E CA -0.409 56.021 56.400 0.050 0.000 0.799 446 E CB 1.179 30.865 29.700 -0.024 0.000 1.351 446 E HN 0.963 nan 8.360 nan 0.000 0.392 447 A N 2.727 125.510 122.820 -0.060 0.000 2.583 447 A HA 0.522 4.844 4.320 0.003 0.000 0.292 447 A C -0.795 176.413 177.584 -0.626 0.000 1.045 447 A CA -0.422 51.218 52.037 -0.661 0.000 0.672 447 A CB 0.069 18.303 19.000 -1.277 0.000 1.283 447 A HN 0.851 nan 8.150 nan 0.000 0.419 448 F N -0.010 119.859 119.950 -0.135 0.000 3.048 448 F HA -0.256 4.273 4.527 0.002 0.000 0.269 448 F C 1.085 176.842 175.800 -0.072 0.000 0.960 448 F CA 1.078 58.994 58.000 -0.139 0.000 0.909 448 F CB -2.070 36.787 39.000 -0.239 0.000 0.837 448 F HN 0.864 nan 8.300 nan 0.000 0.768 449 R N -2.720 117.798 120.500 0.029 0.000 4.000 449 R HA -0.193 4.149 4.340 0.003 0.000 0.362 449 R C -0.238 176.114 176.300 0.088 0.000 1.183 449 R CA 1.157 57.282 56.100 0.042 0.000 1.011 449 R CB -1.535 28.789 30.300 0.040 0.000 1.501 449 R HN 0.550 nan 8.270 nan 0.000 0.553 450 L N -0.513 120.800 121.223 0.149 0.000 2.330 450 L HA 0.530 4.872 4.340 0.003 0.000 0.271 450 L C 0.206 177.211 176.870 0.224 0.000 1.013 450 L CA -0.434 54.547 54.840 0.235 0.000 0.816 450 L CB 2.257 44.562 42.059 0.411 0.000 1.287 450 L HN -0.131 nan 8.230 nan 0.000 0.435 451 T N 3.094 117.746 114.554 0.164 0.000 2.965 451 T HA 0.498 4.849 4.350 0.003 0.000 0.306 451 T C -0.623 174.084 174.700 0.012 0.000 0.991 451 T CA -0.340 61.806 62.100 0.075 0.000 1.001 451 T CB 0.838 69.727 68.868 0.035 0.000 0.984 451 T HN 0.128 nan 8.240 nan 0.000 0.446 452 I N 4.724 125.232 120.570 -0.103 0.000 2.315 452 I HA 0.343 4.515 4.170 0.003 0.000 0.291 452 I C 1.269 177.313 176.117 -0.121 0.000 1.006 452 I CA -0.419 60.772 61.300 -0.181 0.000 1.265 452 I CB 0.873 38.610 38.000 -0.438 0.000 1.387 452 I HN 0.689 nan 8.210 nan 0.000 0.475 453 T N 3.142 117.656 114.554 -0.067 0.000 2.922 453 T HA 0.442 4.793 4.350 0.003 0.000 0.281 453 T C 1.046 175.726 174.700 -0.033 0.000 1.005 453 T CA -0.760 61.313 62.100 -0.045 0.000 0.982 453 T CB 1.628 70.487 68.868 -0.016 0.000 1.158 453 T HN 0.650 nan 8.240 nan 0.000 0.566 454 R N 0.348 120.840 120.500 -0.014 0.000 2.189 454 R HA 0.182 4.524 4.340 0.003 0.000 0.218 454 R C 2.019 178.342 176.300 0.038 0.000 1.074 454 R CA 0.774 56.882 56.100 0.013 0.000 0.991 454 R CB -0.413 29.900 30.300 0.020 0.000 0.883 454 R HN 0.474 nan 8.270 nan 0.000 0.457 455 K N 1.375 121.793 120.400 0.030 0.000 1.987 455 K HA -0.193 4.129 4.320 0.003 0.000 0.216 455 K C 1.173 177.802 176.600 0.049 0.000 1.051 455 K CA 2.389 58.701 56.287 0.041 0.000 0.942 455 K CB -0.538 31.985 32.500 0.037 0.000 0.722 455 K HN 0.381 nan 8.250 nan 0.000 0.444 456 D N 0.892 121.313 120.400 0.036 0.000 2.106 456 D HA -0.205 4.437 4.640 0.003 0.000 0.191 456 D C 2.019 178.343 176.300 0.040 0.000 0.997 456 D CA 0.849 54.870 54.000 0.035 0.000 0.834 456 D CB -0.267 40.536 40.800 0.005 0.000 0.956 456 D HN 0.176 nan 8.370 nan 0.000 0.448 457 I N 1.058 121.644 120.570 0.028 0.000 2.335 457 I HA -0.234 3.938 4.170 0.003 0.000 0.251 457 I C 2.402 178.630 176.117 0.185 0.000 1.129 457 I CA 1.021 62.358 61.300 0.061 0.000 1.402 457 I CB -0.692 37.313 38.000 0.010 0.000 1.069 457 I HN -0.020 nan 8.210 nan 0.000 0.424 458 Q N 0.644 120.530 119.800 0.144 0.000 2.181 458 Q HA -0.201 4.140 4.340 0.003 0.000 0.205 458 Q C 2.063 178.100 176.000 0.062 0.000 0.980 458 Q CA 2.326 58.190 55.803 0.101 0.000 0.862 458 Q CB -0.439 28.338 28.738 0.065 0.000 0.905 458 Q HN 0.618 nan 8.270 nan 0.000 0.429 459 T N -2.589 112.018 114.554 0.088 0.000 3.139 459 T HA -0.067 4.284 4.350 0.003 0.000 0.267 459 T C 1.309 176.057 174.700 0.081 0.000 1.164 459 T CA 0.731 62.892 62.100 0.100 0.000 1.075 459 T CB -0.115 68.830 68.868 0.128 0.000 0.904 459 T HN 0.300 nan 8.240 nan 0.000 0.540 460 L N -0.295 120.979 121.223 0.085 0.000 2.638 460 L HA 0.378 4.719 4.340 0.003 0.000 0.232 460 L C 1.170 178.067 176.870 0.045 0.000 1.099 460 L CA -0.358 54.536 54.840 0.090 0.000 0.883 460 L CB -0.004 42.146 42.059 0.151 0.000 1.136 460 L HN 0.293 nan 8.230 nan 0.000 0.492 461 N N -0.742 117.860 118.700 -0.164 0.000 2.453 461 N HA -0.015 4.726 4.740 0.003 0.000 0.253 461 N C 0.150 175.467 175.510 -0.322 0.000 1.252 461 N CA -0.326 52.299 53.050 -0.708 0.000 0.917 461 N CB 0.354 38.245 38.487 -0.995 0.000 1.117 461 N HN 0.107 nan 8.380 nan 0.000 0.442 462 H N 0.051 118.968 119.070 -0.255 0.000 1.452 462 H HA -0.278 4.279 4.556 0.003 0.000 0.090 462 H C 0.232 175.519 175.328 -0.069 0.000 0.968 462 H CA 1.027 56.997 56.048 -0.130 0.000 1.901 462 H CB -0.605 29.087 29.762 -0.117 0.000 2.257 462 H HN 0.424 nan 8.280 nan 0.000 0.961 463 L N 3.131 124.431 121.223 0.129 0.000 3.014 463 L HA 0.230 4.572 4.340 0.003 0.000 0.263 463 L C 0.181 177.089 176.870 0.065 0.000 1.207 463 L CA 0.086 54.959 54.840 0.055 0.000 1.017 463 L CB -0.496 41.590 42.059 0.045 0.000 1.360 463 L HN 0.284 nan 8.230 nan 0.000 0.560 464 N N -0.632 118.128 118.700 0.100 0.000 2.207 464 N HA -0.094 4.648 4.740 0.003 0.000 0.223 464 N C -0.588 175.027 175.510 0.174 0.000 1.339 464 N CA 0.348 53.496 53.050 0.164 0.000 0.889 464 N CB 0.214 38.781 38.487 0.134 0.000 1.128 464 N HN 0.149 nan 8.380 nan 0.000 0.456 465 W N 0.976 122.334 121.300 0.097 0.000 2.411 465 W HA 0.334 4.995 4.660 0.003 0.000 0.317 465 W C -0.970 175.632 176.519 0.139 0.000 1.030 465 W CA -0.795 56.634 57.345 0.139 0.000 1.239 465 W CB 0.460 30.014 29.460 0.156 0.000 1.304 465 W HN 0.235 nan 8.180 nan 0.000 0.437 466 L N 6.067 127.452 121.223 0.270 0.000 2.640 466 L HA -0.206 4.136 4.340 0.003 0.000 0.280 466 L C 0.989 178.036 176.870 0.295 0.000 1.229 466 L CA 1.073 56.012 54.840 0.166 0.000 0.919 466 L CB -0.329 41.700 42.059 -0.051 0.000 1.168 466 L HN 0.434 nan 8.230 nan 0.000 0.496 467 N N 1.407 120.224 118.700 0.195 0.000 2.413 467 N HA 0.113 4.854 4.740 0.003 0.000 0.266 467 N C 0.374 175.952 175.510 0.114 0.000 1.238 467 N CA -0.451 52.729 53.050 0.217 0.000 0.972 467 N CB 0.336 38.929 38.487 0.176 0.000 1.210 467 N HN 0.485 nan 8.380 nan 0.000 0.547 468 D N -0.390 120.098 120.400 0.147 0.000 2.123 468 D HA -0.147 4.494 4.640 0.003 0.000 0.196 468 D C 1.212 177.528 176.300 0.026 0.000 0.992 468 D CA 1.621 55.648 54.000 0.046 0.000 0.833 468 D CB -0.042 40.824 40.800 0.110 0.000 0.954 468 D HN 0.679 nan 8.370 nan 0.000 0.455 469 E N 0.339 120.595 120.200 0.094 0.000 2.033 469 E HA -0.175 4.176 4.350 0.003 0.000 0.199 469 E C 2.074 178.730 176.600 0.093 0.000 1.011 469 E CA 0.706 57.173 56.400 0.110 0.000 0.815 469 E CB -0.152 29.609 29.700 0.101 0.000 0.755 469 E HN 0.178 nan 8.360 nan 0.000 0.451 470 I N 0.766 121.357 120.570 0.034 0.000 2.087 470 I HA -0.300 3.872 4.170 0.003 0.000 0.240 470 I C 2.381 178.511 176.117 0.021 0.000 1.054 470 I CA 1.562 62.871 61.300 0.016 0.000 1.311 470 I CB -1.047 36.933 38.000 -0.034 0.000 1.024 470 I HN 0.190 nan 8.210 nan 0.000 0.402 471 I N 0.532 121.028 120.570 -0.124 0.000 2.179 471 I HA -0.318 3.854 4.170 0.003 0.000 0.242 471 I C 2.276 178.328 176.117 -0.108 0.000 1.088 471 I CA 1.192 62.355 61.300 -0.228 0.000 1.357 471 I CB -0.483 37.151 38.000 -0.609 0.000 1.051 471 I HN 0.305 nan 8.210 nan 0.000 0.409 472 N N 0.785 119.443 118.700 -0.068 0.000 2.069 472 N HA -0.222 4.520 4.740 0.003 0.000 0.191 472 N C 1.845 177.333 175.510 -0.037 0.000 1.031 472 N CA 1.493 54.522 53.050 -0.035 0.000 0.852 472 N CB -0.554 37.954 38.487 0.034 0.000 1.018 472 N HN 0.243 nan 8.380 nan 0.000 0.423 473 F N 0.554 120.468 119.950 -0.060 0.000 2.126 473 F HA -0.235 4.295 4.527 0.004 0.000 0.299 473 F C 2.380 178.098 175.800 -0.136 0.000 1.096 473 F CA 1.234 59.206 58.000 -0.047 0.000 1.255 473 F CB -0.376 38.661 39.000 0.062 0.000 0.997 473 F HN 0.044 nan 8.300 nan 0.000 0.479 474 Y N -0.122 120.190 120.300 0.019 0.000 2.242 474 Y HA -0.249 4.303 4.550 0.003 0.000 0.291 474 Y C 2.202 177.964 175.900 -0.230 0.000 1.137 474 Y CA 1.649 59.698 58.100 -0.084 0.000 1.181 474 Y CB -0.181 38.215 38.460 -0.107 0.000 0.989 474 Y HN -0.017 nan 8.280 nan 0.000 0.527 475 M N -0.271 119.197 119.600 -0.220 0.000 2.288 475 M HA -0.176 4.305 4.480 0.003 0.000 0.266 475 M C 1.718 177.738 176.300 -0.467 0.000 1.072 475 M CA 0.993 56.118 55.300 -0.293 0.000 1.132 475 M CB -0.980 31.501 32.600 -0.198 0.000 1.386 475 M HN 0.361 nan 8.290 nan 0.000 0.432 476 N N 0.835 119.160 118.700 -0.626 0.000 2.084 476 N HA -0.105 4.637 4.740 0.003 0.000 0.190 476 N C 1.722 176.622 175.510 -1.016 0.000 1.030 476 N CA 1.410 53.863 53.050 -0.994 0.000 0.849 476 N CB -0.221 37.325 38.487 -1.568 0.000 1.012 476 N HN 0.425 nan 8.380 nan 0.000 0.423 477 M N 0.675 119.733 119.600 -0.903 0.000 2.267 477 M HA -0.127 4.355 4.480 0.003 0.000 0.263 477 M C 1.996 178.023 176.300 -0.456 0.000 1.063 477 M CA 1.181 56.163 55.300 -0.531 0.000 1.090 477 M CB -0.420 31.941 32.600 -0.398 0.000 1.392 477 M HN 0.103 nan 8.290 nan 0.000 0.422 478 L N -0.716 120.194 121.223 -0.522 0.000 2.156 478 L HA -0.124 4.217 4.340 0.003 0.000 0.208 478 L C 2.649 179.350 176.870 -0.281 0.000 1.095 478 L CA 0.822 55.438 54.840 -0.374 0.000 0.770 478 L CB -0.469 41.388 42.059 -0.338 0.000 0.914 478 L HN 0.356 nan 8.230 nan 0.000 0.439 479 M N -0.088 119.313 119.600 -0.331 0.000 2.077 479 M HA -0.227 4.255 4.480 0.003 0.000 0.261 479 M C 2.216 178.394 176.300 -0.205 0.000 1.070 479 M CA 1.744 56.879 55.300 -0.275 0.000 1.125 479 M CB 0.054 32.437 32.600 -0.361 0.000 1.339 479 M HN 0.079 nan 8.290 nan 0.000 0.409 480 E N 0.185 120.249 120.200 -0.225 0.000 2.058 480 E HA -0.250 4.102 4.350 0.003 0.000 0.194 480 E C 1.950 178.495 176.600 -0.093 0.000 0.997 480 E CA 1.566 57.900 56.400 -0.109 0.000 0.801 480 E CB -0.228 29.455 29.700 -0.029 0.000 0.746 480 E HN 0.349 nan 8.360 nan 0.000 0.450 481 R N -0.015 120.410 120.500 -0.124 0.000 2.152 481 R HA -0.097 4.245 4.340 0.003 0.000 0.232 481 R C 1.999 178.253 176.300 -0.077 0.000 1.117 481 R CA 1.490 57.533 56.100 -0.094 0.000 0.981 481 R CB -0.261 29.969 30.300 -0.117 0.000 0.870 481 R HN 0.261 nan 8.270 nan 0.000 0.451 482 S N -0.388 115.259 115.700 -0.088 0.000 2.515 482 S HA -0.040 4.432 4.470 0.003 0.000 0.231 482 S C 1.552 176.127 174.600 -0.040 0.000 0.987 482 S CA 0.622 58.785 58.200 -0.062 0.000 0.936 482 S CB 0.096 63.257 63.200 -0.065 0.000 0.766 482 S HN 0.265 nan 8.310 nan 0.000 0.528 483 K N 2.157 122.532 120.400 -0.041 0.000 2.097 483 K HA -0.047 4.275 4.320 0.003 0.000 0.206 483 K C 0.950 177.539 176.600 -0.018 0.000 1.049 483 K CA 1.143 57.415 56.287 -0.025 0.000 0.933 483 K CB -0.159 32.327 32.500 -0.023 0.000 0.717 483 K HN 0.821 nan 8.250 nan 0.000 0.442 484 E N 1.537 121.725 120.200 -0.021 0.000 2.366 484 E HA -0.004 4.347 4.350 0.003 0.000 0.266 484 E C -0.388 176.205 176.600 -0.011 0.000 1.015 484 E CA -0.483 55.909 56.400 -0.014 0.000 0.906 484 E CB 0.846 30.536 29.700 -0.015 0.000 0.979 484 E HN -0.240 nan 8.360 nan 0.000 0.443 485 K N 2.259 122.655 120.400 -0.006 0.000 2.180 485 K HA 0.228 4.549 4.320 0.003 0.000 0.251 485 K C 0.967 177.566 176.600 -0.002 0.000 1.014 485 K CA 1.071 57.356 56.287 -0.003 0.000 0.913 485 K CB 0.532 33.032 32.500 0.000 0.000 1.008 485 K HN 0.796 nan 8.250 nan 0.000 0.490 486 G N 1.041 109.842 108.800 0.001 0.000 2.299 486 G HA2 -0.242 3.719 3.960 0.003 0.000 0.237 486 G HA3 -0.242 3.719 3.960 0.003 0.000 0.237 486 G C -0.149 174.752 174.900 0.002 0.000 1.027 486 G CA 0.268 45.369 45.100 0.002 0.000 0.619 486 G HN 0.439 nan 8.290 nan 0.000 0.513 487 L N 3.092 124.313 121.223 -0.002 0.000 2.350 487 L HA 0.437 4.778 4.340 0.003 0.000 0.275 487 L C -1.457 175.415 176.870 0.005 0.000 1.099 487 L CA -1.979 52.859 54.840 -0.004 0.000 0.808 487 L CB 0.921 42.969 42.059 -0.017 0.000 1.149 487 L HN 0.053 nan 8.230 nan 0.000 0.442 488 P HA 0.063 nan 4.420 nan 0.000 0.271 488 P C -0.633 176.679 177.300 0.020 0.000 1.216 488 P CA -0.381 62.736 63.100 0.029 0.000 0.776 488 P CB 0.748 32.473 31.700 0.041 0.000 0.881 489 S N 1.069 116.788 115.700 0.032 0.000 2.585 489 S HA 0.423 4.895 4.470 0.003 0.000 0.273 489 S C 0.148 174.769 174.600 0.035 0.000 1.339 489 S CA -0.627 57.587 58.200 0.023 0.000 1.028 489 S CB 0.532 63.751 63.200 0.033 0.000 0.906 489 S HN 0.339 nan 8.310 nan 0.000 0.528 490 V N 1.867 121.784 119.914 0.004 0.000 2.668 490 V HA 0.361 4.482 4.120 0.003 0.000 0.304 490 V C -0.959 175.114 176.094 -0.035 0.000 1.071 490 V CA -0.720 61.572 62.300 -0.014 0.000 0.894 490 V CB 1.679 33.458 31.823 -0.074 0.000 1.008 490 V HN 1.041 nan 8.190 nan 0.000 0.425 491 H N 3.016 122.013 119.070 -0.121 0.000 2.459 491 H HA 0.793 5.351 4.556 0.002 0.000 0.332 491 H C -0.099 175.050 175.328 -0.299 0.000 1.094 491 H CA 0.077 55.974 56.048 -0.251 0.000 1.224 491 H CB 1.723 31.273 29.762 -0.353 0.000 1.449 491 H HN 0.910 nan 8.280 nan 0.000 0.484 492 A N 5.683 127.981 122.820 -0.870 0.000 2.258 492 A HA 0.366 4.687 4.320 0.003 0.000 0.316 492 A C -1.011 176.161 177.584 -0.687 0.000 1.279 492 A CA -0.584 51.122 52.037 -0.552 0.000 0.876 492 A CB -0.263 18.489 19.000 -0.414 0.000 1.170 492 A HN 0.636 nan 8.150 nan 0.000 0.520 493 F N 2.613 122.454 119.950 -0.182 0.000 2.471 493 F HA 0.091 4.620 4.527 0.003 0.000 0.353 493 F C 1.473 177.270 175.800 -0.005 0.000 1.113 493 F CA 0.447 58.373 58.000 -0.122 0.000 1.262 493 F CB 0.657 39.477 39.000 -0.301 0.000 1.146 493 F HN 0.710 nan 8.300 nan 0.000 0.578 494 N N 1.038 119.908 118.700 0.283 0.000 2.307 494 N HA -0.112 4.629 4.740 0.003 0.000 0.230 494 N C 1.112 176.853 175.510 0.385 0.000 1.297 494 N CA 0.827 54.059 53.050 0.303 0.000 0.884 494 N CB 0.909 39.613 38.487 0.362 0.000 1.115 494 N HN 0.772 nan 8.380 nan 0.000 0.436 495 T N -0.765 113.921 114.554 0.219 0.000 3.085 495 T HA 0.053 4.404 4.350 0.003 0.000 0.263 495 T C 1.275 176.040 174.700 0.108 0.000 1.127 495 T CA 0.710 62.880 62.100 0.117 0.000 1.103 495 T CB -0.414 68.402 68.868 -0.086 0.000 0.921 495 T HN 0.476 nan 8.240 nan 0.000 0.510 496 F N -0.075 120.169 119.950 0.489 0.000 2.660 496 F HA 0.418 4.946 4.527 0.002 0.000 0.302 496 F C 1.371 177.525 175.800 0.589 0.000 1.103 496 F CA -1.167 57.134 58.000 0.501 0.000 1.340 496 F CB -0.188 39.094 39.000 0.471 0.000 1.048 496 F HN 0.098 nan 8.300 nan 0.000 0.551 497 F N -0.021 120.237 119.950 0.512 0.000 2.149 497 F HA -0.097 4.432 4.527 0.003 0.000 0.294 497 F C 2.083 177.868 175.800 -0.024 0.000 1.095 497 F CA 1.276 59.347 58.000 0.119 0.000 1.276 497 F CB -0.563 38.539 39.000 0.170 0.000 1.023 497 F HN 0.024 nan 8.300 nan 0.000 0.480 498 F N 1.394 121.313 119.950 -0.052 0.000 2.098 498 F HA -0.104 4.424 4.527 0.002 0.000 0.294 498 F C 2.667 178.386 175.800 -0.134 0.000 1.107 498 F CA 2.311 60.188 58.000 -0.205 0.000 1.234 498 F CB -0.990 38.013 39.000 0.005 0.000 1.002 498 F HN 0.044 nan 8.300 nan 0.000 0.472 499 T N -1.762 112.864 114.554 0.120 0.000 2.849 499 T HA -0.237 4.115 4.350 0.003 0.000 0.270 499 T C 1.608 176.258 174.700 -0.084 0.000 1.066 499 T CA 1.396 63.511 62.100 0.025 0.000 1.130 499 T CB -0.422 68.556 68.868 0.183 0.000 0.864 499 T HN 0.005 nan 8.240 nan 0.000 0.481 500 K N 0.241 120.602 120.400 -0.066 0.000 2.708 500 K HA 0.443 4.765 4.320 0.003 0.000 0.219 500 K C 0.786 177.168 176.600 -0.363 0.000 1.068 500 K CA -0.166 56.047 56.287 -0.123 0.000 1.212 500 K CB -0.225 32.298 32.500 0.038 0.000 0.978 500 K HN 0.345 nan 8.250 nan 0.000 0.475 501 L N -1.042 119.880 121.223 -0.503 0.000 2.691 501 L HA 0.284 4.625 4.340 0.003 0.000 0.185 501 L C 1.600 178.179 176.870 -0.486 0.000 1.081 501 L CA 0.558 55.052 54.840 -0.576 0.000 0.865 501 L CB -0.144 41.412 42.059 -0.839 0.000 1.370 501 L HN -0.014 nan 8.230 nan 0.000 0.488 502 K N -0.546 119.446 120.400 -0.679 0.000 2.286 502 K HA -0.192 4.130 4.320 0.003 0.000 0.203 502 K C 1.521 177.958 176.600 -0.271 0.000 1.045 502 K CA 2.045 58.031 56.287 -0.503 0.000 0.935 502 K CB -0.008 32.123 32.500 -0.615 0.000 0.737 502 K HN 0.684 nan 8.250 nan 0.000 0.460 503 T N -4.069 110.343 114.554 -0.237 0.000 3.042 503 T HA 0.235 4.586 4.350 0.003 0.000 0.245 503 T C 1.512 176.142 174.700 -0.116 0.000 1.029 503 T CA 0.347 62.365 62.100 -0.137 0.000 1.120 503 T CB 0.478 69.293 68.868 -0.088 0.000 0.917 503 T HN 0.121 nan 8.240 nan 0.000 0.467 504 A N 0.471 123.206 122.820 -0.142 0.000 2.551 504 A HA 0.737 5.059 4.320 0.003 0.000 0.252 504 A C 1.286 178.805 177.584 -0.108 0.000 1.199 504 A CA 0.388 52.363 52.037 -0.104 0.000 0.972 504 A CB -0.169 18.785 19.000 -0.077 0.000 1.153 504 A HN 1.361 nan 8.150 nan 0.000 0.559 505 G N -1.142 107.571 108.800 -0.145 0.000 2.855 505 G HA2 -0.302 3.660 3.960 0.003 0.000 0.352 505 G HA3 -0.302 3.660 3.960 0.003 0.000 0.352 505 G C 0.391 175.263 174.900 -0.046 0.000 1.415 505 G CA 0.199 45.247 45.100 -0.088 0.000 0.871 505 G HN 0.964 nan 8.290 nan 0.000 0.543 506 Y N 0.758 121.000 120.300 -0.097 0.000 2.139 506 Y HA -0.225 4.327 4.550 0.002 0.000 0.282 506 Y C 3.109 178.978 175.900 -0.051 0.000 1.179 506 Y CA 3.154 61.221 58.100 -0.056 0.000 1.161 506 Y CB -0.489 37.954 38.460 -0.028 0.000 0.970 506 Y HN 0.606 nan 8.280 nan 0.000 0.511 507 Q N -0.023 119.686 119.800 -0.152 0.000 2.152 507 Q HA -0.184 4.157 4.340 0.003 0.000 0.206 507 Q C 2.547 178.433 176.000 -0.191 0.000 0.985 507 Q CA 1.925 57.613 55.803 -0.191 0.000 0.863 507 Q CB -0.903 27.799 28.738 -0.060 0.000 0.904 507 Q HN 0.583 nan 8.270 nan 0.000 0.422 508 A N -0.212 122.511 122.820 -0.161 0.000 1.978 508 A HA -0.146 4.176 4.320 0.003 0.000 0.220 508 A C 2.066 179.514 177.584 -0.228 0.000 1.170 508 A CA 2.010 53.977 52.037 -0.117 0.000 0.636 508 A CB -0.502 18.423 19.000 -0.126 0.000 0.810 508 A HN 0.330 nan 8.150 nan 0.000 0.448 509 V N -3.346 116.295 119.914 -0.455 0.000 3.455 509 V HA 0.107 4.229 4.120 0.003 0.000 0.250 509 V C 1.986 177.904 176.094 -0.292 0.000 1.230 509 V CA 1.028 62.881 62.300 -0.744 0.000 1.105 509 V CB -0.449 30.938 31.823 -0.727 0.000 0.850 509 V HN 0.458 nan 8.190 nan 0.000 0.461 510 K N 1.672 121.826 120.400 -0.411 0.000 2.293 510 K HA -0.242 4.080 4.320 0.003 0.000 0.204 510 K C 2.076 178.671 176.600 -0.009 0.000 1.045 510 K CA 2.076 58.155 56.287 -0.347 0.000 0.933 510 K CB -0.227 31.733 32.500 -0.900 0.000 0.736 510 K HN 0.576 nan 8.250 nan 0.000 0.463 511 R N -0.760 119.791 120.500 0.085 0.000 2.090 511 R HA -0.080 4.262 4.340 0.003 0.000 0.228 511 R C 2.151 178.672 176.300 0.369 0.000 1.110 511 R CA 1.482 57.715 56.100 0.223 0.000 0.973 511 R CB -0.312 30.110 30.300 0.204 0.000 0.869 511 R HN 0.266 nan 8.270 nan 0.000 0.440 512 W N 1.115 122.483 121.300 0.112 0.000 2.392 512 W HA -0.068 4.594 4.660 0.002 0.000 0.279 512 W C 1.865 178.462 176.519 0.130 0.000 1.225 512 W CA 1.229 58.661 57.345 0.145 0.000 1.233 512 W CB -1.141 28.459 29.460 0.233 0.000 1.122 512 W HN 0.099 nan 8.180 nan 0.000 0.561 513 T N -1.833 112.934 114.554 0.356 0.000 3.129 513 T HA 0.113 4.464 4.350 0.003 0.000 0.251 513 T C 0.607 175.386 174.700 0.131 0.000 1.117 513 T CA -0.244 61.983 62.100 0.212 0.000 1.034 513 T CB -0.175 68.837 68.868 0.241 0.000 0.968 513 T HN -0.069 nan 8.240 nan 0.000 0.526 514 K N 2.527 123.012 120.400 0.142 0.000 2.527 514 K HA 0.074 4.396 4.320 0.003 0.000 0.278 514 K C 0.563 177.204 176.600 0.068 0.000 0.981 514 K CA 0.199 56.543 56.287 0.096 0.000 1.009 514 K CB 0.179 32.730 32.500 0.085 0.000 0.895 514 K HN 0.371 nan 8.250 nan 0.000 0.493 515 K N -1.562 118.867 120.400 0.049 0.000 3.012 515 K HA -0.200 4.121 4.320 0.003 0.000 0.259 515 K C -1.173 175.437 176.600 0.017 0.000 0.989 515 K CA 0.954 57.260 56.287 0.032 0.000 0.728 515 K CB -1.994 30.524 32.500 0.029 0.000 1.260 515 K HN 0.197 nan 8.250 nan 0.000 0.480 516 V N 0.593 120.509 119.914 0.004 0.000 2.697 516 V HA 0.282 4.404 4.120 0.003 0.000 0.300 516 V C -1.276 174.777 176.094 -0.068 0.000 1.115 516 V CA -0.618 61.649 62.300 -0.055 0.000 0.912 516 V CB 1.920 33.672 31.823 -0.119 0.000 1.024 516 V HN 0.395 nan 8.190 nan 0.000 0.431 517 D N 3.531 123.887 120.400 -0.073 0.000 2.373 517 D HA 0.306 4.947 4.640 0.003 0.000 0.227 517 D C 0.474 176.677 176.300 -0.163 0.000 1.091 517 D CA -0.004 53.964 54.000 -0.053 0.000 0.840 517 D CB 2.124 42.935 40.800 0.018 0.000 1.060 517 D HN 0.209 nan 8.370 nan 0.000 0.502 518 V N 4.158 123.890 119.914 -0.304 0.000 3.217 518 V HA -0.032 4.090 4.120 0.003 0.000 0.264 518 V C 1.135 176.918 176.094 -0.518 0.000 1.135 518 V CA 1.121 63.157 62.300 -0.440 0.000 1.142 518 V CB -0.550 31.032 31.823 -0.401 0.000 0.754 518 V HN 0.528 nan 8.190 nan 0.000 0.484 519 F N -0.147 119.703 119.950 -0.168 0.000 2.714 519 F HA 0.049 4.577 4.527 0.002 0.000 0.294 519 F C 2.444 178.043 175.800 -0.335 0.000 1.120 519 F CA 0.731 58.480 58.000 -0.420 0.000 1.398 519 F CB -0.262 38.557 39.000 -0.302 0.000 1.120 519 F HN 0.221 nan 8.300 nan 0.000 0.589 520 S N 0.029 115.710 115.700 -0.032 0.000 2.507 520 S HA -0.001 4.471 4.470 0.003 0.000 0.235 520 S C 0.729 175.319 174.600 -0.016 0.000 0.988 520 S CA 0.469 58.660 58.200 -0.015 0.000 0.944 520 S CB -1.339 61.860 63.200 -0.002 0.000 0.762 520 S HN 0.134 nan 8.310 nan 0.000 0.526 521 V N -1.556 118.348 119.914 -0.017 0.000 3.193 521 V HA 0.521 4.642 4.120 0.003 0.000 0.320 521 V C 0.386 176.588 176.094 0.180 0.000 1.112 521 V CA -0.782 61.560 62.300 0.070 0.000 1.026 521 V CB 1.227 33.102 31.823 0.086 0.000 1.128 521 V HN 0.013 nan 8.190 nan 0.000 0.452 522 D N 0.388 120.915 120.400 0.211 0.000 2.240 522 D HA 0.269 4.911 4.640 0.003 0.000 0.206 522 D C 0.394 176.922 176.300 0.380 0.000 0.963 522 D CA 1.471 55.648 54.000 0.295 0.000 0.863 522 D CB 0.676 41.576 40.800 0.166 0.000 0.973 522 D HN 0.510 nan 8.370 nan 0.000 0.501 523 I N 0.989 121.718 120.570 0.265 0.000 2.619 523 I HA 0.259 4.430 4.170 0.003 0.000 0.292 523 I C -1.028 175.189 176.117 0.167 0.000 1.100 523 I CA -0.658 60.749 61.300 0.178 0.000 1.043 523 I CB 2.749 40.800 38.000 0.087 0.000 1.239 523 I HN -0.318 nan 8.210 nan 0.000 0.420 524 L N 6.255 127.570 121.223 0.153 0.000 2.346 524 L HA 0.627 4.969 4.340 0.003 0.000 0.276 524 L C -0.868 176.088 176.870 0.143 0.000 1.006 524 L CA -0.656 54.289 54.840 0.175 0.000 0.817 524 L CB 1.808 44.062 42.059 0.324 0.000 1.272 524 L HN 0.342 nan 8.230 nan 0.000 0.421 525 L N 3.457 124.743 121.223 0.106 0.000 2.334 525 L HA 0.663 5.004 4.340 0.003 0.000 0.276 525 L C -0.665 176.318 176.870 0.188 0.000 1.014 525 L CA -0.878 54.014 54.840 0.085 0.000 0.815 525 L CB 2.259 44.310 42.059 -0.013 0.000 1.268 525 L HN 0.290 nan 8.230 nan 0.000 0.428 526 V N 3.063 123.080 119.914 0.171 0.000 2.538 526 V HA 0.218 4.339 4.120 0.003 0.000 0.265 526 V C -2.351 173.821 176.094 0.130 0.000 0.977 526 V CA -1.337 61.101 62.300 0.230 0.000 0.852 526 V CB 1.385 33.340 31.823 0.220 0.000 1.058 526 V HN 0.574 nan 8.190 nan 0.000 0.462 527 P HA 0.217 nan 4.420 nan 0.000 0.267 527 P C -0.644 176.800 177.300 0.239 0.000 1.209 527 P CA 0.196 63.377 63.100 0.136 0.000 0.763 527 P CB 0.630 32.367 31.700 0.062 0.000 0.816 528 I N 3.400 124.108 120.570 0.230 0.000 2.355 528 I HA 0.198 4.369 4.170 0.003 0.000 0.288 528 I C 0.568 176.882 176.117 0.329 0.000 0.999 528 I CA -0.424 60.971 61.300 0.158 0.000 1.163 528 I CB 0.393 38.329 38.000 -0.107 0.000 1.316 528 I HN 0.460 nan 8.210 nan 0.000 0.454 529 H N 7.198 126.320 119.070 0.085 0.000 2.872 529 H HA 0.359 4.917 4.556 0.003 0.000 0.273 529 H C -0.577 174.651 175.328 -0.166 0.000 1.205 529 H CA -0.512 55.287 56.048 -0.416 0.000 1.342 529 H CB 0.744 30.139 29.762 -0.612 0.000 1.469 529 H HN 0.459 nan 8.280 nan 0.000 0.487 530 L N 6.247 127.452 121.223 -0.029 0.000 2.358 530 L HA 0.141 4.483 4.340 0.003 0.000 0.274 530 L C 1.296 178.122 176.870 -0.074 0.000 1.136 530 L CA 0.275 55.130 54.840 0.026 0.000 0.970 530 L CB 0.312 42.481 42.059 0.182 0.000 1.314 530 L HN 1.085 nan 8.230 nan 0.000 0.427 531 G N 2.519 111.191 108.800 -0.214 0.000 3.274 531 G HA2 -0.380 3.581 3.960 0.003 0.000 0.313 531 G HA3 -0.380 3.581 3.960 0.003 0.000 0.313 531 G C 0.655 175.305 174.900 -0.416 0.000 1.295 531 G CA 0.670 45.623 45.100 -0.245 0.000 1.004 531 G HN 0.659 nan 8.290 nan 0.000 0.614 532 V N -1.404 118.374 119.914 -0.227 0.000 3.477 532 V HA 0.634 4.756 4.120 0.003 0.000 0.297 532 V C 0.740 176.908 176.094 0.124 0.000 1.433 532 V CA 1.087 63.262 62.300 -0.210 0.000 1.052 532 V CB 0.206 31.851 31.823 -0.296 0.000 0.895 532 V HN 1.005 nan 8.190 nan 0.000 0.438 533 H N -0.221 118.843 119.070 -0.009 0.000 2.508 533 H HA 0.659 5.217 4.556 0.003 0.000 0.344 533 H C -1.650 173.675 175.328 -0.005 0.000 1.192 533 H CA -1.038 55.091 56.048 0.135 0.000 1.290 533 H CB 1.472 31.315 29.762 0.135 0.000 1.571 533 H HN 0.422 nan 8.280 nan 0.000 0.555 534 W N 2.101 123.217 121.300 -0.307 0.000 2.998 534 W HA 0.524 5.186 4.660 0.003 0.000 0.335 534 W C -1.095 175.202 176.519 -0.370 0.000 1.110 534 W CA -0.447 56.795 57.345 -0.171 0.000 1.230 534 W CB 1.625 31.025 29.460 -0.101 0.000 1.405 534 W HN 0.673 nan 8.180 nan 0.000 0.493 535 C N 1.328 120.705 119.300 0.128 0.000 3.311 535 C HA 0.833 5.295 4.460 0.003 0.000 0.366 535 C C -1.122 173.869 174.990 0.003 0.000 1.694 535 C CA -0.949 58.067 59.018 -0.004 0.000 1.244 535 C CB 1.136 28.779 27.740 -0.162 0.000 2.038 535 C HN 0.584 nan 8.230 nan 0.000 0.436 536 L N 0.693 121.841 121.223 -0.124 0.000 2.434 536 L HA 0.865 5.206 4.340 0.003 0.000 0.260 536 L C -0.686 176.146 176.870 -0.063 0.000 0.983 536 L CA -0.244 54.571 54.840 -0.042 0.000 0.820 536 L CB 1.717 43.799 42.059 0.037 0.000 1.361 536 L HN 1.173 nan 8.230 nan 0.000 0.410 537 A N 3.545 126.371 122.820 0.010 0.000 2.365 537 A HA 0.849 5.170 4.320 0.003 0.000 0.318 537 A C -1.544 176.115 177.584 0.125 0.000 1.091 537 A CA -0.563 51.531 52.037 0.094 0.000 0.763 537 A CB 1.765 20.811 19.000 0.077 0.000 1.248 537 A HN 0.547 nan 8.150 nan 0.000 0.442 538 V N 2.874 122.887 119.914 0.165 0.000 2.407 538 V HA 0.340 4.462 4.120 0.003 0.000 0.291 538 V C -0.308 175.841 176.094 0.091 0.000 1.018 538 V CA -0.551 61.825 62.300 0.127 0.000 0.842 538 V CB 1.497 33.402 31.823 0.136 0.000 0.996 538 V HN 0.663 nan 8.190 nan 0.000 0.426 539 V N 3.897 123.856 119.914 0.075 0.000 2.432 539 V HA 0.383 4.504 4.120 0.003 0.000 0.275 539 V C -0.124 175.943 176.094 -0.045 0.000 1.043 539 V CA -0.180 62.130 62.300 0.016 0.000 0.925 539 V CB 1.559 33.343 31.823 -0.065 0.000 0.985 539 V HN 0.871 nan 8.190 nan 0.000 0.466 540 D N 3.624 123.992 120.400 -0.053 0.000 2.454 540 D HA 0.326 4.967 4.640 0.003 0.000 0.247 540 D C 0.416 176.658 176.300 -0.097 0.000 1.129 540 D CA -0.473 53.502 54.000 -0.042 0.000 0.877 540 D CB 1.182 41.977 40.800 -0.007 0.000 1.082 540 D HN 0.322 nan 8.370 nan 0.000 0.537 541 F N 2.158 122.234 119.950 0.210 0.000 2.365 541 F HA -0.015 4.515 4.527 0.005 0.000 0.300 541 F C 2.251 178.070 175.800 0.032 0.000 1.090 541 F CA 0.712 58.854 58.000 0.237 0.000 1.408 541 F CB 0.069 39.294 39.000 0.374 0.000 1.060 541 F HN 0.262 nan 8.300 nan 0.000 0.534 542 R N 0.283 120.879 120.500 0.159 0.000 2.080 542 R HA -0.000 4.341 4.340 0.003 0.000 0.222 542 R C 1.724 178.002 176.300 -0.037 0.000 1.107 542 R CA 0.907 57.051 56.100 0.074 0.000 0.980 542 R CB -0.372 29.975 30.300 0.078 0.000 0.879 542 R HN 0.173 nan 8.270 nan 0.000 0.439 543 K N 1.002 121.353 120.400 -0.082 0.000 2.459 543 K HA 0.078 4.399 4.320 0.003 0.000 0.193 543 K C -0.046 176.375 176.600 -0.298 0.000 1.030 543 K CA 0.037 56.253 56.287 -0.118 0.000 1.026 543 K CB 0.254 32.724 32.500 -0.050 0.000 0.809 543 K HN 0.032 nan 8.250 nan 0.000 0.504 544 K N 2.049 122.107 120.400 -0.570 0.000 3.311 544 K HA -0.201 4.120 4.320 0.003 0.000 0.270 544 K C -0.812 175.120 176.600 -1.114 0.000 0.927 544 K CA 0.770 56.177 56.287 -1.465 0.000 0.706 544 K CB -1.525 30.243 32.500 -1.220 0.000 1.418 544 K HN 0.464 nan 8.250 nan 0.000 0.459 545 N N -0.303 118.042 118.700 -0.591 0.000 2.416 545 N HA 0.543 5.285 4.740 0.003 0.000 0.276 545 N C -0.925 174.645 175.510 0.099 0.000 1.261 545 N CA -0.999 52.017 53.050 -0.057 0.000 0.790 545 N CB 1.260 39.778 38.487 0.051 0.000 1.554 545 N HN 0.075 nan 8.380 nan 0.000 0.481 546 I N 0.875 121.513 120.570 0.112 0.000 2.418 546 I HA 0.391 4.562 4.170 0.003 0.000 0.287 546 I C -0.606 175.385 176.117 -0.211 0.000 1.008 546 I CA -0.584 60.746 61.300 0.049 0.000 1.104 546 I CB 1.871 39.965 38.000 0.155 0.000 1.264 546 I HN 0.498 nan 8.210 nan 0.000 0.438 547 T N 4.277 118.699 114.554 -0.219 0.000 2.908 547 T HA 0.468 4.820 4.350 0.003 0.000 0.290 547 T C -1.318 173.281 174.700 -0.168 0.000 1.034 547 T CA -0.636 61.218 62.100 -0.410 0.000 1.010 547 T CB 2.101 70.644 68.868 -0.543 0.000 1.068 547 T HN 0.363 nan 8.240 nan 0.000 0.481 548 Y N 1.507 121.547 120.300 -0.432 0.000 2.409 548 Y HA 0.606 5.157 4.550 0.002 0.000 0.343 548 Y C -1.854 173.774 175.900 -0.453 0.000 0.973 548 Y CA -1.287 56.663 58.100 -0.251 0.000 1.064 548 Y CB 1.204 39.575 38.460 -0.148 0.000 1.207 548 Y HN 0.657 nan 8.280 nan 0.000 0.452 549 Y N 4.346 124.314 120.300 -0.553 0.000 2.361 549 Y HA 0.389 4.940 4.550 0.002 0.000 0.337 549 Y C -0.778 174.867 175.900 -0.425 0.000 0.965 549 Y CA -0.981 56.856 58.100 -0.438 0.000 1.091 549 Y CB 1.680 39.853 38.460 -0.477 0.000 1.182 549 Y HN 0.525 nan 8.280 nan 0.000 0.450 550 D N 1.228 121.589 120.400 -0.065 0.000 2.686 550 D HA 0.135 4.777 4.640 0.003 0.000 0.249 550 D C 0.154 176.584 176.300 0.217 0.000 1.260 550 D CA -0.279 53.797 54.000 0.126 0.000 0.910 550 D CB 1.729 42.658 40.800 0.215 0.000 1.323 550 D HN 0.553 nan 8.370 nan 0.000 0.561 551 S N 2.494 118.376 115.700 0.303 0.000 2.660 551 S HA 0.036 4.508 4.470 0.003 0.000 0.223 551 S C 1.296 175.886 174.600 -0.017 0.000 0.963 551 S CA 0.038 58.294 58.200 0.093 0.000 0.932 551 S CB -0.127 62.818 63.200 -0.425 0.000 0.775 551 S HN 0.569 nan 8.310 nan 0.000 0.531 552 M N 0.991 120.655 119.600 0.107 0.000 2.484 552 M HA 0.294 4.775 4.480 0.003 0.000 0.307 552 M C 1.357 177.685 176.300 0.046 0.000 1.149 552 M CA 0.152 55.471 55.300 0.031 0.000 0.972 552 M CB 0.375 32.943 32.600 -0.054 0.000 1.400 552 M HN 0.532 nan 8.290 nan 0.000 0.508 553 G N 0.658 109.503 108.800 0.075 0.000 2.219 553 G HA2 -0.281 3.681 3.960 0.003 0.000 0.271 553 G HA3 -0.281 3.681 3.960 0.003 0.000 0.271 553 G C 0.528 175.479 174.900 0.085 0.000 0.991 553 G CA 0.281 45.423 45.100 0.071 0.000 0.685 553 G HN 0.621 nan 8.290 nan 0.000 0.531 554 G N -1.065 107.804 108.800 0.114 0.000 2.590 554 G HA2 0.489 4.450 3.960 0.003 0.000 0.276 554 G HA3 0.489 4.450 3.960 0.003 0.000 0.276 554 G C 0.130 175.128 174.900 0.164 0.000 1.337 554 G CA 0.113 45.287 45.100 0.123 0.000 1.030 554 G HN 0.715 nan 8.290 nan 0.000 0.534 555 I N -0.528 120.096 120.570 0.090 0.000 2.994 555 I HA 0.311 4.482 4.170 0.003 0.000 0.306 555 I C -0.843 175.099 176.117 -0.292 0.000 1.195 555 I CA -0.737 60.541 61.300 -0.035 0.000 1.001 555 I CB 2.572 40.554 38.000 -0.030 0.000 1.244 555 I HN 0.465 nan 8.210 nan 0.000 0.437 556 N N 2.863 121.204 118.700 -0.598 0.000 2.605 556 N HA -0.023 4.719 4.740 0.003 0.000 0.265 556 N C 0.597 175.871 175.510 -0.394 0.000 1.625 556 N CA -0.074 52.600 53.050 -0.627 0.000 0.862 556 N CB 0.169 37.975 38.487 -1.135 0.000 1.415 556 N HN 0.735 nan 8.380 nan 0.000 0.513 557 N N 1.029 119.606 118.700 -0.205 0.000 2.242 557 N HA -0.280 4.461 4.740 0.003 0.000 0.193 557 N C 1.106 176.584 175.510 -0.054 0.000 1.000 557 N CA 1.952 54.949 53.050 -0.088 0.000 0.885 557 N CB 0.021 38.486 38.487 -0.037 0.000 0.988 557 N HN 0.667 nan 8.380 nan 0.000 0.444 558 E N 0.575 120.738 120.200 -0.062 0.000 2.033 558 E HA 0.043 4.394 4.350 0.003 0.000 0.189 558 E C 2.091 178.714 176.600 0.039 0.000 0.979 558 E CA 1.322 57.717 56.400 -0.008 0.000 0.802 558 E CB -0.599 29.100 29.700 -0.002 0.000 0.763 558 E HN 0.308 nan 8.360 nan 0.000 0.449 559 A N 0.679 123.531 122.820 0.053 0.000 1.940 559 A HA -0.306 4.015 4.320 0.003 0.000 0.221 559 A C 2.522 180.202 177.584 0.160 0.000 1.190 559 A CA 1.925 54.089 52.037 0.211 0.000 0.647 559 A CB -1.346 17.684 19.000 0.050 0.000 0.821 559 A HN 0.608 nan 8.150 nan 0.000 0.457 560 C N -1.168 118.169 119.300 0.061 0.000 2.446 560 C HA -0.052 4.410 4.460 0.003 0.000 0.277 560 C C 2.796 177.837 174.990 0.084 0.000 1.275 560 C CA 0.897 59.962 59.018 0.077 0.000 1.727 560 C CB -1.347 26.423 27.740 0.051 0.000 2.010 560 C HN 0.627 nan 8.230 nan 0.000 0.486 561 R N 1.227 121.766 120.500 0.065 0.000 2.091 561 R HA -0.077 4.265 4.340 0.003 0.000 0.238 561 R C 2.013 178.346 176.300 0.055 0.000 1.136 561 R CA 1.394 57.527 56.100 0.055 0.000 0.959 561 R CB -0.504 29.818 30.300 0.037 0.000 0.856 561 R HN 0.551 nan 8.270 nan 0.000 0.437 562 I N 1.137 121.748 120.570 0.069 0.000 2.264 562 I HA -0.290 3.881 4.170 0.003 0.000 0.248 562 I C 2.221 178.387 176.117 0.081 0.000 1.111 562 I CA 1.432 62.763 61.300 0.052 0.000 1.382 562 I CB -0.475 37.550 38.000 0.040 0.000 1.060 562 I HN 0.138 nan 8.210 nan 0.000 0.418 563 L N -0.138 121.159 121.223 0.123 0.000 2.072 563 L HA -0.169 4.173 4.340 0.003 0.000 0.205 563 L C 2.554 179.491 176.870 0.112 0.000 1.079 563 L CA 0.686 55.609 54.840 0.138 0.000 0.752 563 L CB -0.544 41.596 42.059 0.134 0.000 0.906 563 L HN 0.211 nan 8.230 nan 0.000 0.436 564 L N -0.161 121.093 121.223 0.052 0.000 2.042 564 L HA -0.247 4.095 4.340 0.003 0.000 0.210 564 L C 2.579 179.440 176.870 -0.015 0.000 1.076 564 L CA 1.768 56.602 54.840 -0.010 0.000 0.749 564 L CB -0.701 41.365 42.059 0.011 0.000 0.893 564 L HN 0.279 nan 8.230 nan 0.000 0.432 565 Q N -1.775 118.028 119.800 0.005 0.000 2.096 565 Q HA -0.295 4.047 4.340 0.003 0.000 0.204 565 Q C 2.251 178.203 176.000 -0.081 0.000 0.982 565 Q CA 2.275 58.059 55.803 -0.032 0.000 0.850 565 Q CB -0.377 28.350 28.738 -0.019 0.000 0.901 565 Q HN 0.699 nan 8.270 nan 0.000 0.422 566 Y N 0.574 120.796 120.300 -0.130 0.000 2.242 566 Y HA -0.196 4.356 4.550 0.003 0.000 0.291 566 Y C 1.706 177.503 175.900 -0.172 0.000 1.137 566 Y CA 1.303 59.312 58.100 -0.152 0.000 1.181 566 Y CB -0.158 38.263 38.460 -0.064 0.000 0.989 566 Y HN 0.050 nan 8.280 nan 0.000 0.527 567 L N 0.187 121.270 121.223 -0.233 0.000 2.005 567 L HA -0.204 4.137 4.340 0.003 0.000 0.207 567 L C 2.630 179.304 176.870 -0.327 0.000 1.072 567 L CA 1.624 56.244 54.840 -0.366 0.000 0.744 567 L CB -0.664 41.097 42.059 -0.498 0.000 0.895 567 L HN 0.066 nan 8.230 nan 0.000 0.433 568 K N -0.117 120.168 120.400 -0.191 0.000 2.000 568 K HA -0.267 4.055 4.320 0.003 0.000 0.218 568 K C 2.204 178.674 176.600 -0.216 0.000 1.053 568 K CA 1.952 58.187 56.287 -0.086 0.000 0.946 568 K CB -0.224 32.232 32.500 -0.073 0.000 0.723 568 K HN 0.372 nan 8.250 nan 0.000 0.446 569 Q N 0.048 119.612 119.800 -0.394 0.000 2.152 569 Q HA -0.253 4.088 4.340 0.003 0.000 0.206 569 Q C 2.084 177.664 176.000 -0.701 0.000 0.985 569 Q CA 1.734 57.146 55.803 -0.651 0.000 0.863 569 Q CB -0.145 27.946 28.738 -1.078 0.000 0.904 569 Q HN 0.357 nan 8.270 nan 0.000 0.422 570 E N 0.509 120.310 120.200 -0.666 0.000 2.112 570 E HA -0.093 4.259 4.350 0.003 0.000 0.190 570 E C 2.051 178.652 176.600 0.002 0.000 0.979 570 E CA 1.085 57.296 56.400 -0.316 0.000 0.814 570 E CB -0.132 29.244 29.700 -0.539 0.000 0.762 570 E HN 0.131 nan 8.360 nan 0.000 0.460 571 S N -0.551 115.160 115.700 0.018 0.000 2.382 571 S HA -0.109 4.363 4.470 0.003 0.000 0.228 571 S C 1.836 176.421 174.600 -0.026 0.000 1.027 571 S CA 1.134 59.324 58.200 -0.016 0.000 0.991 571 S CB -0.372 62.733 63.200 -0.158 0.000 0.823 571 S HN 0.349 nan 8.310 nan 0.000 0.469 572 I N 1.131 121.670 120.570 -0.051 0.000 2.053 572 I HA -0.191 3.980 4.170 0.003 0.000 0.236 572 I C 0.683 176.811 176.117 0.019 0.000 1.038 572 I CA 1.256 62.537 61.300 -0.031 0.000 1.304 572 I CB -0.295 37.667 38.000 -0.063 0.000 1.023 572 I HN 0.228 nan 8.210 nan 0.000 0.395 573 D N 1.228 121.663 120.400 0.059 0.000 2.325 573 D HA 0.117 4.758 4.640 0.003 0.000 0.251 573 D C 0.745 177.116 176.300 0.118 0.000 1.196 573 D CA 0.322 54.395 54.000 0.121 0.000 0.866 573 D CB 1.235 42.178 40.800 0.239 0.000 1.101 573 D HN 0.199 nan 8.370 nan 0.000 0.476 574 K N 2.218 122.671 120.400 0.088 0.000 3.045 574 K HA -0.154 4.167 4.320 0.003 0.000 0.443 574 K C 0.755 177.394 176.600 0.065 0.000 0.350 574 K CA 0.333 56.672 56.287 0.087 0.000 1.960 574 K CB -0.627 31.948 32.500 0.123 0.000 0.534 574 K HN 0.126 nan 8.250 nan 0.000 0.394 575 K N 1.430 121.862 120.400 0.054 0.000 2.354 575 K HA 0.314 4.636 4.320 0.003 0.000 0.194 575 K C 0.781 177.379 176.600 -0.005 0.000 1.038 575 K CA 0.551 56.845 56.287 0.012 0.000 1.052 575 K CB 0.164 32.640 32.500 -0.040 0.000 0.861 575 K HN 0.342 nan 8.250 nan 0.000 0.535 576 R N -0.061 120.442 120.500 0.006 0.000 4.010 576 R HA -0.223 4.119 4.340 0.003 0.000 0.409 576 R C -0.550 175.741 176.300 -0.014 0.000 1.120 576 R CA 1.399 57.499 56.100 0.001 0.000 1.244 576 R CB -1.125 29.178 30.300 0.005 0.000 1.799 576 R HN 0.209 nan 8.270 nan 0.000 0.559 577 K N 1.165 121.547 120.400 -0.031 0.000 2.109 577 K HA 0.181 4.503 4.320 0.003 0.000 0.243 577 K C 0.443 177.021 176.600 -0.037 0.000 1.006 577 K CA -0.461 55.802 56.287 -0.040 0.000 0.917 577 K CB 0.561 33.024 32.500 -0.061 0.000 1.081 577 K HN 0.190 nan 8.250 nan 0.000 0.468 578 E N 0.593 120.776 120.200 -0.029 0.000 2.283 578 E HA 0.177 4.528 4.350 0.003 0.000 0.271 578 E C -1.166 175.444 176.600 0.017 0.000 1.031 578 E CA -0.707 55.687 56.400 -0.010 0.000 0.868 578 E CB 0.735 30.424 29.700 -0.018 0.000 1.094 578 E HN 0.330 nan 8.360 nan 0.000 0.401 579 F N 2.426 122.296 119.950 -0.134 0.000 2.411 579 F HA 0.189 4.717 4.527 0.001 0.000 0.355 579 F C -0.230 175.516 175.800 -0.091 0.000 1.117 579 F CA -1.142 56.770 58.000 -0.147 0.000 1.139 579 F CB 1.075 39.983 39.000 -0.153 0.000 1.120 579 F HN 0.478 nan 8.300 nan 0.000 0.493 580 D N 4.110 124.135 120.400 -0.626 0.000 2.344 580 D HA 0.021 4.663 4.640 0.003 0.000 0.253 580 D C 1.098 177.047 176.300 -0.585 0.000 1.255 580 D CA 0.222 53.952 54.000 -0.450 0.000 0.894 580 D CB 0.844 41.495 40.800 -0.248 0.000 1.067 580 D HN 0.679 nan 8.370 nan 0.000 0.492 581 T N 0.474 114.834 114.554 -0.323 0.000 3.252 581 T HA 0.008 4.360 4.350 0.003 0.000 0.250 581 T C 0.804 175.595 174.700 0.151 0.000 1.123 581 T CA -0.507 61.497 62.100 -0.160 0.000 1.006 581 T CB -0.577 68.249 68.868 -0.070 0.000 0.992 581 T HN 0.325 nan 8.240 nan 0.000 0.547 582 N N 1.255 120.015 118.700 0.101 0.000 2.412 582 N HA 0.292 5.034 4.740 0.003 0.000 0.279 582 N C 1.126 176.734 175.510 0.163 0.000 1.287 582 N CA 0.644 53.761 53.050 0.110 0.000 0.948 582 N CB -0.331 38.180 38.487 0.040 0.000 1.255 582 N HN 0.636 nan 8.380 nan 0.000 0.485 583 G N 2.863 111.753 108.800 0.150 0.000 2.176 583 G HA2 -0.242 3.720 3.960 0.003 0.000 0.232 583 G HA3 -0.242 3.720 3.960 0.003 0.000 0.232 583 G C -0.346 174.588 174.900 0.057 0.000 0.986 583 G CA -0.544 44.600 45.100 0.073 0.000 0.643 583 G HN 0.550 nan 8.290 nan 0.000 0.522 584 W N 1.582 122.915 121.300 0.054 0.000 2.190 584 W HA 0.609 5.270 4.660 0.001 0.000 0.330 584 W C 0.839 177.429 176.519 0.118 0.000 1.299 584 W CA 0.201 57.605 57.345 0.099 0.000 1.215 584 W CB 0.549 30.080 29.460 0.119 0.000 1.147 584 W HN 0.178 nan 8.180 nan 0.000 0.563 585 Q N 3.612 123.626 119.800 0.356 0.000 2.304 585 Q HA 0.490 4.831 4.340 0.003 0.000 0.270 585 Q C -1.072 175.185 176.000 0.428 0.000 1.035 585 Q CA -0.928 55.089 55.803 0.357 0.000 0.781 585 Q CB 2.022 30.948 28.738 0.314 0.000 1.261 585 Q HN 0.336 nan 8.270 nan 0.000 0.444 586 L N 4.060 125.507 121.223 0.374 0.000 2.287 586 L HA 0.679 5.021 4.340 0.003 0.000 0.287 586 L C -0.625 176.457 176.870 0.352 0.000 1.022 586 L CA -0.704 54.287 54.840 0.252 0.000 0.814 586 L CB -0.063 42.102 42.059 0.176 0.000 1.217 586 L HN 0.587 nan 8.230 nan 0.000 0.420 587 F N -0.251 119.724 119.950 0.041 0.000 2.643 587 F HA 0.682 5.210 4.527 0.002 0.000 0.314 587 F C -0.322 175.466 175.800 -0.019 0.000 1.096 587 F CA -1.041 56.960 58.000 0.001 0.000 0.953 587 F CB 1.764 40.757 39.000 -0.012 0.000 1.345 587 F HN 0.139 nan 8.300 nan 0.000 0.468 588 S N 1.583 117.370 115.700 0.146 0.000 2.442 588 S HA 0.348 4.820 4.470 0.003 0.000 0.297 588 S C -0.415 174.215 174.600 0.051 0.000 1.131 588 S CA -0.809 57.434 58.200 0.071 0.000 1.092 588 S CB 0.748 63.995 63.200 0.078 0.000 0.998 588 S HN 0.376 nan 8.310 nan 0.000 0.478 589 K N 2.515 122.841 120.400 -0.124 0.000 2.382 589 K HA 0.119 4.440 4.320 0.003 0.000 0.275 589 K C 0.896 177.476 176.600 -0.033 0.000 1.009 589 K CA -0.194 56.014 56.287 -0.131 0.000 0.970 589 K CB 0.596 32.858 32.500 -0.397 0.000 0.934 589 K HN 0.386 nan 8.250 nan 0.000 0.479 590 K N 1.154 121.557 120.400 0.004 0.000 2.152 590 K HA -0.188 4.133 4.320 0.003 0.000 0.206 590 K C 1.108 177.724 176.600 0.027 0.000 1.048 590 K CA 1.652 57.953 56.287 0.023 0.000 0.933 590 K CB -0.188 32.325 32.500 0.022 0.000 0.721 590 K HN 0.875 nan 8.250 nan 0.000 0.447 591 S N -2.544 113.171 115.700 0.025 0.000 1.646 591 S HA -0.219 4.253 4.470 0.003 0.000 0.244 591 S C 0.202 174.829 174.600 0.045 0.000 0.878 591 S CA 1.030 59.255 58.200 0.042 0.000 1.313 591 S CB -1.506 61.719 63.200 0.042 0.000 1.591 591 S HN 0.469 nan 8.310 nan 0.000 0.522 592 Q N 2.012 121.835 119.800 0.037 0.000 2.212 592 Q HA 0.578 4.920 4.340 0.003 0.000 0.238 592 Q C 0.881 176.905 176.000 0.041 0.000 0.955 592 Q CA 0.749 56.575 55.803 0.039 0.000 0.906 592 Q CB 1.281 30.036 28.738 0.030 0.000 1.215 592 Q HN 0.480 nan 8.270 nan 0.000 0.478 593 E N -0.262 119.964 120.200 0.044 0.000 4.120 593 E HA -0.290 4.061 4.350 0.003 0.000 0.191 593 E C 0.601 177.237 176.600 0.059 0.000 1.227 593 E CA 1.866 58.294 56.400 0.046 0.000 2.327 593 E CB -1.904 27.820 29.700 0.041 0.000 1.820 593 E HN 0.861 nan 8.360 nan 0.000 0.383 594 I N 2.744 123.354 120.570 0.066 0.000 2.872 594 I HA 0.178 4.349 4.170 0.003 0.000 0.291 594 I C -2.069 174.146 176.117 0.163 0.000 1.216 594 I CA -0.976 60.385 61.300 0.102 0.000 1.424 594 I CB 0.669 38.712 38.000 0.070 0.000 1.351 594 I HN 0.002 nan 8.210 nan 0.000 0.592 595 P HA 0.272 nan 4.420 nan 0.000 0.282 595 P C -1.515 176.021 177.300 0.394 0.000 1.259 595 P CA -0.382 62.884 63.100 0.277 0.000 0.826 595 P CB 1.275 33.123 31.700 0.245 0.000 1.064 596 Q N 0.253 120.190 119.800 0.228 0.000 2.351 596 Q HA 0.256 4.597 4.340 0.003 0.000 0.273 596 Q C 0.329 176.191 176.000 -0.230 0.000 1.077 596 Q CA -0.781 55.008 55.803 -0.024 0.000 0.843 596 Q CB 1.812 30.556 28.738 0.009 0.000 1.367 596 Q HN 0.519 nan 8.270 nan 0.000 0.449 597 Q N -0.004 119.400 119.800 -0.659 0.000 2.471 597 Q HA 0.270 4.611 4.340 0.003 0.000 0.223 597 Q C 0.064 176.017 176.000 -0.079 0.000 1.045 597 Q CA -0.059 55.459 55.803 -0.476 0.000 0.956 597 Q CB 0.788 29.214 28.738 -0.521 0.000 1.249 597 Q HN 0.532 nan 8.270 nan 0.000 0.549 598 M N -0.129 119.486 119.600 0.025 0.000 2.163 598 M HA 0.251 4.732 4.480 0.003 0.000 0.356 598 M C -0.779 175.538 176.300 0.028 0.000 0.863 598 M CA 0.018 55.339 55.300 0.035 0.000 1.113 598 M CB 0.380 33.017 32.600 0.063 0.000 2.038 598 M HN 0.706 nan 8.290 nan 0.000 0.691 599 N N -0.084 118.632 118.700 0.027 0.000 2.399 599 N HA 0.440 5.182 4.740 0.003 0.000 0.284 599 N C 0.958 176.431 175.510 -0.062 0.000 1.025 599 N CA -0.084 52.964 53.050 -0.002 0.000 0.885 599 N CB 2.109 40.600 38.487 0.007 0.000 1.339 599 N HN 0.123 nan 8.380 nan 0.000 0.487 600 G N 0.325 109.080 108.800 -0.075 0.000 2.450 600 G HA2 -0.272 3.690 3.960 0.003 0.000 0.220 600 G HA3 -0.272 3.690 3.960 0.003 0.000 0.220 600 G C 1.339 175.852 174.900 -0.644 0.000 1.130 600 G CA 1.282 46.308 45.100 -0.124 0.000 0.760 600 G HN 0.595 nan 8.290 nan 0.000 0.557 601 S N 0.702 115.885 115.700 -0.862 0.000 2.428 601 S HA -0.044 4.427 4.470 0.003 0.000 0.230 601 S C 1.304 175.525 174.600 -0.631 0.000 1.014 601 S CA 1.012 58.426 58.200 -1.310 0.000 0.957 601 S CB -0.040 62.747 63.200 -0.688 0.000 0.784 601 S HN 0.232 nan 8.310 nan 0.000 0.499 602 D N 1.749 121.999 120.400 -0.250 0.000 2.355 602 D HA 0.093 4.734 4.640 0.003 0.000 0.253 602 D C 1.627 178.021 176.300 0.157 0.000 1.187 602 D CA 0.357 54.355 54.000 -0.003 0.000 0.900 602 D CB -0.515 40.391 40.800 0.176 0.000 0.915 602 D HN 0.716 nan 8.370 nan 0.000 0.516 603 C N -2.208 117.096 119.300 0.007 0.000 2.492 603 C HA 0.206 4.667 4.460 0.003 0.000 0.279 603 C C 2.702 177.753 174.990 0.101 0.000 1.335 603 C CA 0.364 59.436 59.018 0.090 0.000 1.734 603 C CB -0.852 26.925 27.740 0.062 0.000 2.027 603 C HN 0.285 nan 8.230 nan 0.000 0.496 604 G N 1.010 109.847 108.800 0.062 0.000 2.432 604 G HA2 -0.095 3.866 3.960 0.003 0.000 0.219 604 G HA3 -0.095 3.866 3.960 0.003 0.000 0.219 604 G C 1.607 176.349 174.900 -0.263 0.000 1.135 604 G CA 1.072 46.048 45.100 -0.208 0.000 0.767 604 G HN 0.419 nan 8.290 nan 0.000 0.550 605 M N -0.496 118.996 119.600 -0.181 0.000 2.200 605 M HA 0.208 4.690 4.480 0.003 0.000 0.265 605 M C 2.250 178.335 176.300 -0.359 0.000 1.066 605 M CA 0.698 55.819 55.300 -0.298 0.000 1.127 605 M CB -0.955 31.505 32.600 -0.233 0.000 1.379 605 M HN 0.242 nan 8.290 nan 0.000 0.420 606 F N 0.562 120.323 119.950 -0.316 0.000 2.163 606 F HA -0.064 4.465 4.527 0.003 0.000 0.297 606 F C 2.553 178.039 175.800 -0.522 0.000 1.094 606 F CA 1.378 59.091 58.000 -0.479 0.000 1.290 606 F CB -0.715 38.073 39.000 -0.353 0.000 1.017 606 F HN 0.147 nan 8.300 nan 0.000 0.483 607 A N -0.892 121.916 122.820 -0.020 0.000 1.902 607 A HA -0.215 4.107 4.320 0.003 0.000 0.217 607 A C 2.338 179.871 177.584 -0.085 0.000 1.181 607 A CA 1.844 53.915 52.037 0.058 0.000 0.623 607 A CB -1.510 17.496 19.000 0.011 0.000 0.818 607 A HN 0.475 nan 8.150 nan 0.000 0.443 608 C N -0.499 118.649 119.300 -0.254 0.000 2.413 608 C HA -0.097 4.365 4.460 0.003 0.000 0.278 608 C C 2.774 177.593 174.990 -0.286 0.000 1.224 608 C CA 1.417 60.234 59.018 -0.335 0.000 1.732 608 C CB -0.762 26.541 27.740 -0.729 0.000 2.050 608 C HN 0.514 nan 8.230 nan 0.000 0.463 609 K N -0.015 120.080 120.400 -0.509 0.000 2.148 609 K HA -0.075 4.247 4.320 0.003 0.000 0.204 609 K C 1.624 178.150 176.600 -0.123 0.000 1.050 609 K CA 1.436 57.373 56.287 -0.582 0.000 0.942 609 K CB -0.798 30.891 32.500 -1.352 0.000 0.724 609 K HN 0.603 nan 8.250 nan 0.000 0.446 610 Y N 1.076 121.393 120.300 0.029 0.000 2.128 610 Y HA -0.191 4.361 4.550 0.003 0.000 0.284 610 Y C 2.454 178.271 175.900 -0.138 0.000 1.154 610 Y CA 1.019 59.125 58.100 0.010 0.000 1.149 610 Y CB -1.034 37.359 38.460 -0.111 0.000 0.976 610 Y HN 0.066 nan 8.280 nan 0.000 0.505 611 A N -0.354 122.474 122.820 0.014 0.000 1.930 611 A HA -0.192 4.130 4.320 0.003 0.000 0.217 611 A C 2.067 179.632 177.584 -0.032 0.000 1.175 611 A CA 1.760 53.768 52.037 -0.047 0.000 0.627 611 A CB -0.787 18.197 19.000 -0.026 0.000 0.815 611 A HN 0.424 nan 8.150 nan 0.000 0.443 612 D N -0.090 120.311 120.400 0.001 0.000 2.088 612 D HA -0.164 4.478 4.640 0.003 0.000 0.191 612 D C 1.994 178.282 176.300 -0.020 0.000 0.992 612 D CA 1.844 55.834 54.000 -0.017 0.000 0.831 612 D CB -0.708 40.079 40.800 -0.022 0.000 0.973 612 D HN 0.381 nan 8.370 nan 0.000 0.447 613 C N 0.269 119.581 119.300 0.019 0.000 2.398 613 C HA -0.125 4.337 4.460 0.003 0.000 0.276 613 C C 2.984 177.979 174.990 0.010 0.000 1.222 613 C CA 0.476 59.519 59.018 0.041 0.000 1.746 613 C CB -1.177 26.638 27.740 0.125 0.000 2.039 613 C HN 0.434 nan 8.230 nan 0.000 0.470 614 I N 1.355 121.916 120.570 -0.015 0.000 2.226 614 I HA -0.190 3.982 4.170 0.003 0.000 0.245 614 I C 2.663 178.764 176.117 -0.028 0.000 1.100 614 I CA 2.121 63.397 61.300 -0.039 0.000 1.374 614 I CB -0.650 37.277 38.000 -0.122 0.000 1.057 614 I HN 0.518 nan 8.210 nan 0.000 0.413 615 T N -1.612 112.919 114.554 -0.040 0.000 2.915 615 T HA -0.122 4.230 4.350 0.003 0.000 0.269 615 T C 1.626 176.309 174.700 -0.029 0.000 1.071 615 T CA 0.843 62.920 62.100 -0.039 0.000 1.132 615 T CB -0.287 68.541 68.868 -0.066 0.000 0.878 615 T HN 0.269 nan 8.240 nan 0.000 0.479 616 K N 0.970 121.354 120.400 -0.027 0.000 2.444 616 K HA 0.102 4.424 4.320 0.003 0.000 0.193 616 K C -0.067 176.528 176.600 -0.008 0.000 1.024 616 K CA 0.256 56.531 56.287 -0.021 0.000 1.077 616 K CB 0.083 32.568 32.500 -0.025 0.000 0.833 616 K HN 0.119 nan 8.250 nan 0.000 0.517 617 D N 1.474 121.873 120.400 -0.001 0.000 2.708 617 D HA -0.179 4.462 4.640 0.003 0.000 0.236 617 D C -0.566 175.740 176.300 0.011 0.000 1.146 617 D CA 0.929 54.935 54.000 0.010 0.000 0.662 617 D CB -0.443 40.365 40.800 0.013 0.000 1.059 617 D HN 0.101 nan 8.370 nan 0.000 0.428 618 R N 0.205 120.710 120.500 0.010 0.000 2.643 618 R HA 0.529 4.871 4.340 0.003 0.000 0.272 618 R C -2.011 174.306 176.300 0.027 0.000 0.995 618 R CA -1.608 54.499 56.100 0.011 0.000 1.032 618 R CB 0.047 30.347 30.300 0.000 0.000 1.126 618 R HN 0.013 nan 8.270 nan 0.000 0.505 619 P HA 0.188 nan 4.420 nan 0.000 0.271 619 P C -0.081 177.244 177.300 0.041 0.000 1.216 619 P CA -0.127 62.994 63.100 0.035 0.000 0.776 619 P CB 0.454 32.170 31.700 0.027 0.000 0.881 620 I N 3.197 123.792 120.570 0.043 0.000 2.578 620 I HA -0.092 4.079 4.170 0.003 0.000 0.286 620 I C 1.332 177.393 176.117 -0.093 0.000 1.126 620 I CA 0.344 61.640 61.300 -0.007 0.000 1.380 620 I CB -0.260 37.750 38.000 0.016 0.000 1.408 620 I HN 0.419 nan 8.210 nan 0.000 0.532 621 N N 5.879 124.545 118.700 -0.057 0.000 2.460 621 N HA 0.048 4.790 4.740 0.003 0.000 0.193 621 N C 0.347 175.953 175.510 0.161 0.000 1.080 621 N CA -0.286 52.797 53.050 0.054 0.000 0.869 621 N CB -0.122 38.416 38.487 0.085 0.000 1.201 621 N HN 0.454 nan 8.380 nan 0.000 0.457 622 F N 1.090 121.230 119.950 0.318 0.000 2.390 622 F HA 0.692 5.221 4.527 0.002 0.000 0.307 622 F C 0.823 176.901 175.800 0.463 0.000 1.227 622 F CA -0.756 57.508 58.000 0.440 0.000 1.179 622 F CB -0.039 39.292 39.000 0.552 0.000 1.280 622 F HN 0.058 nan 8.300 nan 0.000 0.548 623 T N -2.286 112.811 114.554 0.905 0.000 2.645 623 T HA 0.281 4.633 4.350 0.003 0.000 0.273 623 T C 0.573 175.491 174.700 0.364 0.000 0.960 623 T CA -0.069 62.304 62.100 0.455 0.000 1.051 623 T CB 1.123 70.097 68.868 0.177 0.000 1.366 623 T HN 0.773 nan 8.240 nan 0.000 0.536 624 Q N 0.020 119.986 119.800 0.278 0.000 2.167 624 Q HA 0.040 4.381 4.340 0.003 0.000 0.202 624 Q C 2.172 178.177 176.000 0.009 0.000 0.970 624 Q CA 1.768 57.719 55.803 0.247 0.000 0.855 624 Q CB -0.566 28.343 28.738 0.285 0.000 0.911 624 Q HN 0.739 nan 8.270 nan 0.000 0.438 625 Q N -1.037 118.677 119.800 -0.143 0.000 2.364 625 Q HA -0.156 4.186 4.340 0.003 0.000 0.209 625 Q C 0.979 176.745 176.000 -0.389 0.000 0.977 625 Q CA 1.190 56.827 55.803 -0.276 0.000 0.885 625 Q CB 0.010 28.533 28.738 -0.358 0.000 0.941 625 Q HN 0.711 nan 8.270 nan 0.000 0.464 626 H N -1.436 117.489 119.070 -0.241 0.000 2.551 626 H HA 0.087 4.645 4.556 0.003 0.000 0.266 626 H C 1.593 176.575 175.328 -0.578 0.000 0.964 626 H CA 0.158 55.882 56.048 -0.541 0.000 1.180 626 H CB 0.416 29.701 29.762 -0.794 0.000 1.408 626 H HN 0.154 nan 8.280 nan 0.000 0.563 627 M N 0.363 119.840 119.600 -0.204 0.000 2.319 627 M HA -0.002 4.479 4.480 0.003 0.000 0.265 627 M C -0.949 175.302 176.300 -0.081 0.000 1.068 627 M CA 0.703 55.927 55.300 -0.126 0.000 1.118 627 M CB -1.128 31.430 32.600 -0.069 0.000 1.395 627 M HN 0.191 nan 8.290 nan 0.000 0.435 628 P HA -0.117 nan 4.420 nan 0.000 0.222 628 P C 1.440 178.736 177.300 -0.008 0.000 1.153 628 P CA 0.918 64.003 63.100 -0.025 0.000 0.798 628 P CB -0.344 31.347 31.700 -0.015 0.000 0.796 629 Y N -0.190 119.996 120.300 -0.190 0.000 2.163 629 Y HA -0.188 4.364 4.550 0.003 0.000 0.288 629 Y C 1.884 177.737 175.900 -0.078 0.000 1.136 629 Y CA 1.498 59.486 58.100 -0.187 0.000 1.147 629 Y CB -1.171 37.095 38.460 -0.323 0.000 0.987 629 Y HN -0.233 nan 8.280 nan 0.000 0.509 630 F N 1.056 120.797 119.950 -0.349 0.000 2.161 630 F HA -0.150 4.379 4.527 0.003 0.000 0.300 630 F C 2.443 178.037 175.800 -0.342 0.000 1.089 630 F CA 1.568 59.287 58.000 -0.469 0.000 1.282 630 F CB -0.946 37.813 39.000 -0.403 0.000 1.010 630 F HN 0.065 nan 8.300 nan 0.000 0.485 631 R N 0.274 120.756 120.500 -0.030 0.000 2.062 631 R HA -0.113 4.229 4.340 0.003 0.000 0.231 631 R C 2.207 178.511 176.300 0.006 0.000 1.136 631 R CA 1.305 57.394 56.100 -0.018 0.000 0.948 631 R CB -0.402 29.910 30.300 0.020 0.000 0.845 631 R HN 0.215 nan 8.270 nan 0.000 0.430 632 K N 0.533 120.940 120.400 0.010 0.000 2.009 632 K HA -0.195 4.127 4.320 0.003 0.000 0.210 632 K C 2.233 178.807 176.600 -0.044 0.000 1.049 632 K CA 1.358 57.650 56.287 0.009 0.000 0.929 632 K CB -0.242 32.276 32.500 0.030 0.000 0.714 632 K HN 0.099 nan 8.250 nan 0.000 0.440 633 R N 1.160 121.577 120.500 -0.139 0.000 2.119 633 R HA -0.197 4.144 4.340 0.003 0.000 0.246 633 R C 2.331 178.650 176.300 0.031 0.000 1.146 633 R CA 1.957 57.985 56.100 -0.120 0.000 0.962 633 R CB -0.220 29.859 30.300 -0.368 0.000 0.863 633 R HN 0.220 nan 8.270 nan 0.000 0.442 634 M N 0.033 119.618 119.600 -0.025 0.000 2.175 634 M HA -0.123 4.359 4.480 0.003 0.000 0.264 634 M C 1.836 178.165 176.300 0.048 0.000 1.063 634 M CA 1.382 56.688 55.300 0.011 0.000 1.119 634 M CB 0.180 32.708 32.600 -0.119 0.000 1.377 634 M HN 0.092 nan 8.290 nan 0.000 0.415 635 V N -0.301 119.613 119.914 -0.000 0.000 2.287 635 V HA -0.310 3.811 4.120 0.003 0.000 0.248 635 V C 1.914 178.010 176.094 0.004 0.000 1.053 635 V CA 2.357 64.613 62.300 -0.075 0.000 1.027 635 V CB -0.995 30.652 31.823 -0.293 0.000 0.646 635 V HN 0.818 nan 8.190 nan 0.000 0.447 636 W N 1.113 122.361 121.300 -0.088 0.000 2.355 636 W HA -0.167 4.494 4.660 0.002 0.000 0.309 636 W C 2.448 179.033 176.519 0.110 0.000 1.206 636 W CA 1.925 59.276 57.345 0.009 0.000 1.284 636 W CB -0.128 29.303 29.460 -0.048 0.000 1.145 636 W HN 0.272 nan 8.180 nan 0.000 0.502 637 E N -0.030 120.395 120.200 0.376 0.000 2.160 637 E HA -0.252 4.100 4.350 0.003 0.000 0.195 637 E C 2.071 178.725 176.600 0.091 0.000 0.991 637 E CA 1.679 58.230 56.400 0.251 0.000 0.810 637 E CB -0.368 29.513 29.700 0.301 0.000 0.742 637 E HN 0.423 nan 8.360 nan 0.000 0.466 638 I N 0.445 121.051 120.570 0.060 0.000 2.494 638 I HA -0.178 3.993 4.170 0.003 0.000 0.250 638 I C 2.190 178.242 176.117 -0.109 0.000 1.112 638 I CA 0.383 61.706 61.300 0.039 0.000 1.438 638 I CB -0.032 37.910 38.000 -0.097 0.000 1.111 638 I HN 0.099 nan 8.210 nan 0.000 0.431 639 L N 0.211 121.310 121.223 -0.207 0.000 2.051 639 L HA -0.284 4.058 4.340 0.003 0.000 0.214 639 L C 2.036 178.607 176.870 -0.498 0.000 1.076 639 L CA 1.787 56.416 54.840 -0.353 0.000 0.758 639 L CB -0.759 41.061 42.059 -0.398 0.000 0.890 639 L HN 0.398 nan 8.230 nan 0.000 0.433 640 H N -1.886 116.907 119.070 -0.462 0.000 2.622 640 H HA 0.170 4.728 4.556 0.003 0.000 0.269 640 H C 0.589 175.779 175.328 -0.230 0.000 0.977 640 H CA -0.251 55.521 56.048 -0.460 0.000 1.179 640 H CB 0.337 29.558 29.762 -0.902 0.000 1.458 640 H HN 0.036 nan 8.280 nan 0.000 0.531 641 R N 0.425 120.923 120.500 -0.004 0.000 3.416 641 R HA -0.214 4.128 4.340 0.003 0.000 0.263 641 R C -0.966 175.372 176.300 0.065 0.000 1.053 641 R CA 0.517 56.687 56.100 0.116 0.000 0.705 641 R CB -1.050 29.307 30.300 0.096 0.000 1.124 641 R HN 0.202 nan 8.270 nan 0.000 0.444 642 K N 0.772 121.202 120.400 0.050 0.000 2.565 642 K HA 0.337 4.659 4.320 0.003 0.000 0.249 642 K C -0.940 175.758 176.600 0.164 0.000 0.958 642 K CA -0.623 55.712 56.287 0.080 0.000 0.806 642 K CB 1.127 33.670 32.500 0.073 0.000 1.194 642 K HN 0.137 nan 8.250 nan 0.000 0.434 643 L N 6.325 127.609 121.223 0.102 0.000 2.325 643 L HA 0.324 4.666 4.340 0.003 0.000 0.284 643 L C 0.248 177.182 176.870 0.108 0.000 1.089 643 L CA -0.613 54.281 54.840 0.090 0.000 0.836 643 L CB 0.211 42.255 42.059 -0.025 0.000 1.184 643 L HN 0.536 nan 8.230 nan 0.000 0.444 644 L N 0.000 121.304 121.223 0.135 0.000 2.949 644 L HA 0.000 4.342 4.340 0.003 0.000 0.249 644 L CA 0.000 54.878 54.840 0.063 0.000 0.813 644 L CB 0.000 42.064 42.059 0.009 0.000 0.961 644 L HN 0.000 nan 8.230 nan 0.000 0.502