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 2hl9_1_A DATA FIRST_RESID 402 DATA SEQUENCE SLVPELNEKD DDQVQKALAS RENTQLMNRX XIEITVRDFK TLAPRRWLND DATA SEQUENCE TIIEFFMKYI EKSTPNTVAF NSFFYTNLSE RGYQGVRRWM KRKKTQIDKL DATA SEQUENCE DKIFTPINLN QSHWALGIID LKKKTIGYVD SLSNGPNAMS FAILTDLQKY DATA SEQUENCE VMEESKHTIG EDFDLIHLDC PQQPNGYDXG IYVCMNTLYG SADAPLDFDY DATA SEQUENCE KDAIRMRRFI AHLILTDALK 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 402 S HA 0.000 nan 4.470 nan 0.000 0.327 402 S C 0.000 174.520 174.600 -0.134 0.000 1.055 402 S CA 0.000 58.157 58.200 -0.071 0.000 1.107 402 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 403 L N 2.378 123.485 121.223 -0.194 0.000 2.232 403 L HA -0.169 4.160 4.340 -0.019 0.000 0.219 403 L C 0.334 177.044 176.870 -0.267 0.000 1.086 403 L CA 1.364 56.047 54.840 -0.261 0.000 0.789 403 L CB -0.570 41.193 42.059 -0.494 0.000 0.890 403 L HN 0.290 nan 8.230 nan 0.000 0.441 404 V N 0.975 120.747 119.914 -0.237 0.000 2.304 404 V HA 0.233 4.342 4.120 -0.019 0.000 0.269 404 V C -1.762 174.091 176.094 -0.401 0.000 1.036 404 V CA -1.533 60.535 62.300 -0.386 0.000 0.840 404 V CB 0.458 32.152 31.823 -0.214 0.000 1.036 404 V HN 0.023 nan 8.190 nan 0.000 0.466 405 P HA 0.189 nan 4.420 nan 0.000 0.272 405 P C -0.394 176.754 177.300 -0.253 0.000 1.240 405 P CA -0.291 62.588 63.100 -0.367 0.000 0.791 405 P CB 1.252 32.727 31.700 -0.375 0.000 0.978 406 E N 0.483 120.589 120.200 -0.158 0.000 2.227 406 E HA 0.310 4.649 4.350 -0.019 0.000 0.282 406 E C -0.389 176.149 176.600 -0.104 0.000 1.015 406 E CA -0.557 55.778 56.400 -0.109 0.000 0.823 406 E CB 0.297 29.947 29.700 -0.082 0.000 1.081 406 E HN 0.314 nan 8.360 nan 0.000 0.396 407 L N 3.695 124.862 121.223 -0.093 0.000 2.417 407 L HA 0.206 4.534 4.340 -0.019 0.000 0.268 407 L C 0.594 177.412 176.870 -0.086 0.000 1.158 407 L CA -0.730 54.038 54.840 -0.120 0.000 0.819 407 L CB 0.314 42.305 42.059 -0.114 0.000 1.112 407 L HN 0.653 nan 8.230 nan 0.000 0.458 408 N N 0.703 119.351 118.700 -0.088 0.000 2.381 408 N HA 0.018 4.746 4.740 -0.019 0.000 0.254 408 N C 0.545 176.033 175.510 -0.037 0.000 1.264 408 N CA -0.472 52.547 53.050 -0.051 0.000 0.942 408 N CB 0.483 38.947 38.487 -0.039 0.000 1.190 408 N HN 0.430 nan 8.380 nan 0.000 0.495 409 E N 0.318 120.506 120.200 -0.022 0.000 2.049 409 E HA -0.283 4.056 4.350 -0.019 0.000 0.198 409 E C 1.413 178.011 176.600 -0.003 0.000 1.007 409 E CA 1.606 57.999 56.400 -0.011 0.000 0.809 409 E CB -0.407 29.289 29.700 -0.007 0.000 0.749 409 E HN 0.750 nan 8.360 nan 0.000 0.450 410 K N 1.022 121.422 120.400 0.000 0.000 2.044 410 K HA -0.188 4.121 4.320 -0.019 0.000 0.210 410 K C 1.722 178.336 176.600 0.023 0.000 1.049 410 K CA 2.009 58.303 56.287 0.012 0.000 0.927 410 K CB -0.136 32.373 32.500 0.015 0.000 0.713 410 K HN -0.038 nan 8.250 nan 0.000 0.443 411 D N 0.086 120.494 120.400 0.014 0.000 2.097 411 D HA -0.145 4.484 4.640 -0.019 0.000 0.195 411 D C 1.595 177.920 176.300 0.043 0.000 0.989 411 D CA 1.547 55.566 54.000 0.033 0.000 0.827 411 D CB -0.460 40.275 40.800 -0.108 0.000 0.966 411 D HN 0.399 nan 8.370 nan 0.000 0.456 412 D N -0.053 120.351 120.400 0.006 0.000 2.097 412 D HA -0.162 4.467 4.640 -0.019 0.000 0.195 412 D C 1.552 177.873 176.300 0.034 0.000 0.989 412 D CA 1.204 55.215 54.000 0.018 0.000 0.827 412 D CB 0.054 40.853 40.800 -0.002 0.000 0.966 412 D HN 0.044 nan 8.370 nan 0.000 0.456 413 D N -0.429 119.986 120.400 0.025 0.000 2.149 413 D HA -0.224 4.405 4.640 -0.019 0.000 0.198 413 D C 1.945 178.267 176.300 0.037 0.000 0.990 413 D CA 0.958 54.974 54.000 0.027 0.000 0.839 413 D CB -0.052 40.758 40.800 0.018 0.000 0.948 413 D HN 0.234 nan 8.370 nan 0.000 0.460 414 Q N -0.381 119.447 119.800 0.047 0.000 2.096 414 Q HA -0.158 4.170 4.340 -0.019 0.000 0.204 414 Q C 2.115 178.160 176.000 0.074 0.000 0.982 414 Q CA 1.369 57.202 55.803 0.050 0.000 0.850 414 Q CB 0.086 28.861 28.738 0.063 0.000 0.901 414 Q HN 0.261 nan 8.270 nan 0.000 0.422 415 V N 0.598 120.580 119.914 0.114 0.000 2.295 415 V HA -0.273 3.836 4.120 -0.019 0.000 0.246 415 V C 2.297 178.481 176.094 0.149 0.000 1.049 415 V CA 2.027 64.434 62.300 0.178 0.000 1.024 415 V CB -0.659 31.249 31.823 0.142 0.000 0.648 415 V HN 0.368 nan 8.190 nan 0.000 0.447 416 Q N 0.338 120.188 119.800 0.083 0.000 2.045 416 Q HA -0.206 4.122 4.340 -0.019 0.000 0.206 416 Q C 2.289 178.326 176.000 0.062 0.000 0.991 416 Q CA 1.809 57.648 55.803 0.060 0.000 0.851 416 Q CB -0.284 28.475 28.738 0.036 0.000 0.911 416 Q HN 0.412 nan 8.270 nan 0.000 0.418 417 K N -0.338 120.092 120.400 0.048 0.000 2.057 417 K HA -0.067 4.242 4.320 -0.019 0.000 0.207 417 K C 1.933 178.553 176.600 0.033 0.000 1.049 417 K CA 1.307 57.613 56.287 0.031 0.000 0.931 417 K CB -0.608 31.900 32.500 0.014 0.000 0.714 417 K HN 0.298 nan 8.250 nan 0.000 0.440 418 A N 1.184 124.032 122.820 0.047 0.000 1.968 418 A HA -0.045 4.264 4.320 -0.019 0.000 0.217 418 A C 2.306 179.978 177.584 0.147 0.000 1.169 418 A CA 0.858 52.903 52.037 0.014 0.000 0.638 418 A CB -0.441 18.478 19.000 -0.134 0.000 0.812 418 A HN 0.148 nan 8.150 nan 0.000 0.446 419 L N -0.905 120.452 121.223 0.224 0.000 2.056 419 L HA -0.152 4.177 4.340 -0.019 0.000 0.207 419 L C 3.057 179.985 176.870 0.097 0.000 1.078 419 L CA 1.054 56.006 54.840 0.186 0.000 0.749 419 L CB -0.501 41.623 42.059 0.109 0.000 0.901 419 L HN 0.426 nan 8.230 nan 0.000 0.433 420 A N -0.808 122.051 122.820 0.066 0.000 2.015 420 A HA -0.138 4.171 4.320 -0.019 0.000 0.219 420 A C 1.535 179.139 177.584 0.033 0.000 1.163 420 A CA 0.652 52.712 52.037 0.040 0.000 0.646 420 A CB -0.503 18.514 19.000 0.029 0.000 0.806 420 A HN 0.317 nan 8.150 nan 0.000 0.448 421 S N 0.578 116.297 115.700 0.033 0.000 3.074 421 S HA 0.007 4.466 4.470 -0.019 0.000 0.359 421 S C 0.103 174.713 174.600 0.018 0.000 1.207 421 S CA -0.229 57.980 58.200 0.014 0.000 1.061 421 S CB -0.237 62.960 63.200 -0.005 0.000 0.769 421 S HN 0.430 nan 8.310 nan 0.000 0.512 422 R N 3.454 123.959 120.500 0.010 0.000 2.370 422 R HA 0.443 4.772 4.340 -0.019 0.000 0.309 422 R C 0.716 177.017 176.300 0.002 0.000 1.059 422 R CA 0.413 56.518 56.100 0.009 0.000 0.981 422 R CB -0.243 30.060 30.300 0.006 0.000 0.972 422 R HN 0.741 nan 8.270 nan 0.000 0.437 423 E N 1.812 122.016 120.200 0.006 0.000 2.243 423 E HA 0.467 4.806 4.350 -0.019 0.000 0.260 423 E C -0.526 176.071 176.600 -0.006 0.000 0.985 423 E CA -0.740 55.660 56.400 -0.000 0.000 0.858 423 E CB 0.833 30.542 29.700 0.015 0.000 1.210 423 E HN 0.823 nan 8.360 nan 0.000 0.411 424 N N -1.241 117.449 118.700 -0.017 0.000 3.084 424 N HA 0.665 5.394 4.740 -0.019 0.000 0.336 424 N C 1.312 176.815 175.510 -0.013 0.000 1.391 424 N CA -0.087 52.952 53.050 -0.018 0.000 0.712 424 N CB 0.203 38.671 38.487 -0.032 0.000 1.248 424 N HN 0.689 nan 8.380 nan 0.000 0.545 425 T N -0.497 114.047 114.554 -0.018 0.000 3.311 425 T HA 0.276 4.614 4.350 -0.019 0.000 0.202 425 T C 1.067 175.749 174.700 -0.031 0.000 0.880 425 T CA 1.096 63.187 62.100 -0.014 0.000 2.029 425 T CB -1.301 67.560 68.868 -0.011 0.000 1.693 425 T HN 0.590 nan 8.240 nan 0.000 0.438 426 Q N 0.487 120.263 119.800 -0.040 0.000 2.332 426 Q HA 0.652 4.980 4.340 -0.019 0.000 0.263 426 Q C 0.909 176.850 176.000 -0.098 0.000 0.979 426 Q CA -0.101 55.669 55.803 -0.055 0.000 0.885 426 Q CB 0.048 28.759 28.738 -0.045 0.000 1.218 426 Q HN 0.599 nan 8.270 nan 0.000 0.405 427 L N 0.343 121.488 121.223 -0.130 0.000 2.609 427 L HA 0.458 4.787 4.340 -0.019 0.000 0.230 427 L C 0.707 177.481 176.870 -0.161 0.000 1.087 427 L CA 0.477 55.192 54.840 -0.207 0.000 0.874 427 L CB 0.590 42.428 42.059 -0.368 0.000 1.114 427 L HN 0.807 nan 8.230 nan 0.000 0.488 428 M N -1.019 118.520 119.600 -0.102 0.000 2.790 428 M HA 0.203 4.672 4.480 -0.019 0.000 0.272 428 M C -1.508 174.779 176.300 -0.021 0.000 1.168 428 M CA -0.239 55.023 55.300 -0.063 0.000 0.829 428 M CB 2.224 34.780 32.600 -0.073 0.000 1.675 428 M HN -0.136 nan 8.290 nan 0.000 0.505 429 N N 0.645 119.345 118.700 0.001 0.000 2.162 429 N HA 0.264 4.993 4.740 -0.019 0.000 0.232 429 N C -0.898 174.626 175.510 0.024 0.000 1.361 429 N CA -0.132 52.925 53.050 0.012 0.000 0.786 429 N CB 0.934 39.420 38.487 -0.002 0.000 1.290 429 N HN 0.599 nan 8.380 nan 0.000 0.505 434 E N 7.994 128.226 120.200 0.054 0.000 2.134 434 E HA 0.534 4.873 4.350 -0.019 0.000 0.278 434 E C -1.168 175.460 176.600 0.047 0.000 0.959 434 E CA -0.710 55.712 56.400 0.038 0.000 0.783 434 E CB 1.471 31.186 29.700 0.026 0.000 1.095 434 E HN 0.530 nan 8.360 nan 0.000 0.399 435 I N 3.912 124.497 120.570 0.025 0.000 2.362 435 I HA 0.152 4.311 4.170 -0.019 0.000 0.289 435 I C 0.764 176.881 176.117 0.002 0.000 0.994 435 I CA -0.589 60.724 61.300 0.021 0.000 1.158 435 I CB 1.649 39.643 38.000 -0.010 0.000 1.315 435 I HN 0.472 nan 8.210 nan 0.000 0.451 436 T N 2.078 116.650 114.554 0.030 0.000 2.847 436 T HA 0.277 4.615 4.350 -0.019 0.000 0.279 436 T C 1.045 175.773 174.700 0.046 0.000 0.984 436 T CA -0.714 61.400 62.100 0.024 0.000 0.988 436 T CB 1.875 70.768 68.868 0.042 0.000 1.040 436 T HN 0.241 nan 8.240 nan 0.000 0.528 437 V N 0.848 120.780 119.914 0.029 0.000 2.719 437 V HA 0.001 4.110 4.120 -0.019 0.000 0.252 437 V C 2.928 179.108 176.094 0.143 0.000 1.065 437 V CA 1.555 63.900 62.300 0.074 0.000 1.086 437 V CB -1.004 30.829 31.823 0.017 0.000 0.700 437 V HN 0.908 nan 8.190 nan 0.000 0.467 438 R N 0.364 120.922 120.500 0.095 0.000 2.081 438 R HA -0.185 4.143 4.340 -0.019 0.000 0.235 438 R C 1.939 178.306 176.300 0.111 0.000 1.131 438 R CA 2.075 58.231 56.100 0.095 0.000 0.960 438 R CB -0.239 30.107 30.300 0.076 0.000 0.856 438 R HN 0.493 nan 8.270 nan 0.000 0.436 439 D N -0.305 120.166 120.400 0.118 0.000 2.149 439 D HA -0.156 4.473 4.640 -0.019 0.000 0.201 439 D C 1.602 177.963 176.300 0.102 0.000 0.972 439 D CA 0.847 54.914 54.000 0.111 0.000 0.835 439 D CB -0.243 40.621 40.800 0.107 0.000 0.966 439 D HN 0.193 nan 8.370 nan 0.000 0.476 440 F N 2.405 122.333 119.950 -0.035 0.000 2.171 440 F HA -0.150 4.375 4.527 -0.004 0.000 0.300 440 F C 1.992 177.765 175.800 -0.044 0.000 1.090 440 F CA 1.176 59.136 58.000 -0.067 0.000 1.293 440 F CB 0.097 39.050 39.000 -0.078 0.000 1.013 440 F HN -0.254 nan 8.300 nan 0.000 0.486 441 K N -0.009 120.435 120.400 0.075 0.000 2.360 441 K HA -0.133 4.176 4.320 -0.019 0.000 0.201 441 K C 1.985 178.546 176.600 -0.065 0.000 1.046 441 K CA 1.502 57.786 56.287 -0.005 0.000 0.945 441 K CB -1.065 31.473 32.500 0.064 0.000 0.750 441 K HN 0.496 nan 8.250 nan 0.000 0.464 442 T N -1.192 113.329 114.554 -0.055 0.000 3.007 442 T HA -0.036 4.303 4.350 -0.019 0.000 0.270 442 T C 1.845 176.471 174.700 -0.122 0.000 1.107 442 T CA 0.559 62.634 62.100 -0.041 0.000 1.118 442 T CB -0.157 68.715 68.868 0.008 0.000 0.889 442 T HN 0.094 nan 8.240 nan 0.000 0.506 443 L N 0.738 121.813 121.223 -0.247 0.000 2.554 443 L HA 0.386 4.715 4.340 -0.019 0.000 0.226 443 L C 1.807 178.541 176.870 -0.225 0.000 1.137 443 L CA -0.282 54.383 54.840 -0.291 0.000 0.863 443 L CB -0.567 41.194 42.059 -0.497 0.000 0.985 443 L HN 0.340 nan 8.230 nan 0.000 0.451 444 A N 0.509 123.219 122.820 -0.184 0.000 2.448 444 A HA 0.283 4.591 4.320 -0.019 0.000 0.239 444 A C -2.194 175.343 177.584 -0.079 0.000 1.080 444 A CA -0.910 51.059 52.037 -0.113 0.000 0.779 444 A CB -0.471 18.485 19.000 -0.074 0.000 1.026 444 A HN -0.052 nan 8.150 nan 0.000 0.499 445 P HA 0.291 nan 4.420 nan 0.000 0.268 445 P C 0.065 177.295 177.300 -0.117 0.000 1.205 445 P CA 0.150 63.233 63.100 -0.029 0.000 0.771 445 P CB 0.334 32.031 31.700 -0.005 0.000 0.858 446 R N -0.849 119.521 120.500 -0.218 0.000 3.951 446 R HA -0.164 4.165 4.340 -0.019 0.000 0.352 446 R C -0.135 175.682 176.300 -0.805 0.000 1.178 446 R CA 0.787 56.343 56.100 -0.905 0.000 0.949 446 R CB -1.151 28.844 30.300 -0.509 0.000 1.452 446 R HN 0.494 nan 8.270 nan 0.000 0.540 447 R N -0.064 120.248 120.500 -0.314 0.000 2.445 447 R HA 0.157 4.485 4.340 -0.019 0.000 0.308 447 R C -0.434 175.952 176.300 0.143 0.000 0.961 447 R CA -0.808 55.248 56.100 -0.073 0.000 0.862 447 R CB 0.894 31.180 30.300 -0.024 0.000 1.144 447 R HN 0.080 nan 8.270 nan 0.000 0.447 448 W N 5.221 126.567 121.300 0.076 0.000 2.397 448 W HA 0.071 4.721 4.660 -0.017 0.000 0.327 448 W C -0.267 176.358 176.519 0.176 0.000 1.421 448 W CA 0.031 57.492 57.345 0.194 0.000 1.288 448 W CB 0.396 29.973 29.460 0.195 0.000 1.312 448 W HN 0.427 nan 8.180 nan 0.000 0.559 449 L N 7.775 128.735 121.223 -0.438 0.000 2.410 449 L HA 0.011 4.340 4.340 -0.019 0.000 0.273 449 L C 0.769 177.145 176.870 -0.823 0.000 1.152 449 L CA -0.331 54.205 54.840 -0.506 0.000 0.855 449 L CB 0.057 41.804 42.059 -0.520 0.000 1.129 449 L HN 0.617 nan 8.230 nan 0.000 0.463 450 N N 1.608 120.113 118.700 -0.325 0.000 2.413 450 N HA 0.056 4.785 4.740 -0.019 0.000 0.266 450 N C 0.275 175.825 175.510 0.067 0.000 1.238 450 N CA -0.604 52.404 53.050 -0.070 0.000 0.972 450 N CB 0.545 39.169 38.487 0.228 0.000 1.210 450 N HN 0.375 nan 8.380 nan 0.000 0.547 451 D N -0.529 120.085 120.400 0.357 0.000 2.149 451 D HA -0.141 4.488 4.640 -0.019 0.000 0.198 451 D C 1.299 177.768 176.300 0.282 0.000 0.990 451 D CA 1.671 55.920 54.000 0.415 0.000 0.839 451 D CB -0.835 40.254 40.800 0.482 0.000 0.948 451 D HN 0.659 nan 8.370 nan 0.000 0.460 452 T N 1.020 115.726 114.554 0.252 0.000 2.684 452 T HA -0.112 4.227 4.350 -0.019 0.000 0.267 452 T C 1.857 176.652 174.700 0.159 0.000 1.036 452 T CA 0.681 62.905 62.100 0.207 0.000 1.148 452 T CB -0.095 68.877 68.868 0.173 0.000 0.863 452 T HN 0.076 nan 8.240 nan 0.000 0.436 453 I N 0.452 121.069 120.570 0.079 0.000 2.315 453 I HA -0.044 4.115 4.170 -0.019 0.000 0.248 453 I C 2.272 178.427 176.117 0.063 0.000 1.117 453 I CA 1.089 62.416 61.300 0.045 0.000 1.404 453 I CB -1.119 36.835 38.000 -0.076 0.000 1.071 453 I HN 0.244 nan 8.210 nan 0.000 0.419 454 I N 0.882 121.406 120.570 -0.076 0.000 2.252 454 I HA -0.279 3.880 4.170 -0.019 0.000 0.245 454 I C 2.632 178.782 176.117 0.055 0.000 1.102 454 I CA 1.250 62.463 61.300 -0.146 0.000 1.385 454 I CB -0.249 37.413 38.000 -0.563 0.000 1.064 454 I HN 0.253 nan 8.210 nan 0.000 0.414 455 E N 0.432 120.715 120.200 0.138 0.000 2.085 455 E HA -0.317 4.021 4.350 -0.019 0.000 0.194 455 E C 2.252 178.941 176.600 0.149 0.000 0.994 455 E CA 1.614 58.126 56.400 0.186 0.000 0.801 455 E CB -0.271 29.579 29.700 0.249 0.000 0.743 455 E HN 0.434 nan 8.360 nan 0.000 0.453 456 F N 0.386 120.379 119.950 0.072 0.000 2.069 456 F HA -0.237 4.279 4.527 -0.018 0.000 0.298 456 F C 1.949 177.793 175.800 0.073 0.000 1.113 456 F CA 1.796 59.832 58.000 0.060 0.000 1.214 456 F CB -0.590 38.439 39.000 0.048 0.000 0.978 456 F HN 0.115 nan 8.300 nan 0.000 0.474 457 F N 0.502 120.393 119.950 -0.098 0.000 2.134 457 F HA -0.254 4.260 4.527 -0.022 0.000 0.299 457 F C 2.232 177.938 175.800 -0.157 0.000 1.097 457 F CA 1.624 59.520 58.000 -0.174 0.000 1.264 457 F CB -0.506 38.449 39.000 -0.075 0.000 1.001 457 F HN -0.041 nan 8.300 nan 0.000 0.479 458 M N -0.095 119.418 119.600 -0.145 0.000 2.080 458 M HA -0.225 4.244 4.480 -0.019 0.000 0.260 458 M C 2.196 178.345 176.300 -0.252 0.000 1.068 458 M CA 1.521 56.716 55.300 -0.174 0.000 1.109 458 M CB -1.335 31.268 32.600 0.006 0.000 1.342 458 M HN -0.021 nan 8.290 nan 0.000 0.405 459 K N -0.480 119.790 120.400 -0.216 0.000 2.063 459 K HA -0.193 4.116 4.320 -0.019 0.000 0.208 459 K C 2.047 178.444 176.600 -0.338 0.000 1.048 459 K CA 1.456 57.602 56.287 -0.235 0.000 0.928 459 K CB -0.956 31.433 32.500 -0.184 0.000 0.713 459 K HN 0.409 nan 8.250 nan 0.000 0.442 460 Y N 1.536 121.454 120.300 -0.636 0.000 2.128 460 Y HA -0.227 4.312 4.550 -0.018 0.000 0.284 460 Y C 2.021 177.593 175.900 -0.547 0.000 1.154 460 Y CA 1.404 59.111 58.100 -0.656 0.000 1.149 460 Y CB -0.244 37.686 38.460 -0.883 0.000 0.976 460 Y HN -0.074 nan 8.280 nan 0.000 0.505 461 I N 0.736 120.857 120.570 -0.749 0.000 2.163 461 I HA -0.300 3.859 4.170 -0.019 0.000 0.243 461 I C 2.293 178.128 176.117 -0.470 0.000 1.085 461 I CA 1.798 62.698 61.300 -0.667 0.000 1.347 461 I CB -1.320 36.305 38.000 -0.625 0.000 1.044 461 I HN 0.407 nan 8.210 nan 0.000 0.408 462 E N 0.559 120.542 120.200 -0.362 0.000 2.097 462 E HA -0.279 4.059 4.350 -0.019 0.000 0.196 462 E C 2.090 178.535 176.600 -0.258 0.000 1.000 462 E CA 1.451 57.699 56.400 -0.254 0.000 0.804 462 E CB -0.073 29.508 29.700 -0.199 0.000 0.740 462 E HN 0.234 nan 8.360 nan 0.000 0.454 463 K N 0.303 120.510 120.400 -0.320 0.000 2.217 463 K HA -0.030 4.278 4.320 -0.019 0.000 0.202 463 K C 1.741 178.155 176.600 -0.310 0.000 1.051 463 K CA 1.027 57.149 56.287 -0.276 0.000 0.952 463 K CB 0.211 32.553 32.500 -0.265 0.000 0.736 463 K HN 0.066 nan 8.250 nan 0.000 0.453 464 S N -1.378 114.054 115.700 -0.446 0.000 2.575 464 S HA 0.183 4.642 4.470 -0.019 0.000 0.237 464 S C -0.291 174.144 174.600 -0.275 0.000 0.975 464 S CA -0.596 57.356 58.200 -0.414 0.000 0.960 464 S CB 0.323 63.092 63.200 -0.718 0.000 0.822 464 S HN -0.056 nan 8.310 nan 0.000 0.472 465 T N 4.394 118.815 114.554 -0.223 0.000 3.143 465 T HA 0.438 4.776 4.350 -0.019 0.000 0.312 465 T C -3.178 171.461 174.700 -0.102 0.000 0.986 465 T CA -1.029 60.984 62.100 -0.145 0.000 1.024 465 T CB 2.099 70.885 68.868 -0.138 0.000 1.030 465 T HN 0.103 nan 8.240 nan 0.000 0.448 466 P HA 0.188 nan 4.420 nan 0.000 0.271 466 P C -0.075 177.202 177.300 -0.037 0.000 1.216 466 P CA -0.118 62.950 63.100 -0.054 0.000 0.776 466 P CB 0.399 32.074 31.700 -0.042 0.000 0.881 467 N N -0.667 118.012 118.700 -0.036 0.000 2.740 467 N HA -0.105 4.624 4.740 -0.019 0.000 0.248 467 N C -0.785 174.714 175.510 -0.019 0.000 1.062 467 N CA 1.164 54.199 53.050 -0.024 0.000 0.704 467 N CB -1.730 36.749 38.487 -0.014 0.000 0.968 467 N HN 0.498 nan 8.380 nan 0.000 0.547 468 T N -0.303 114.233 114.554 -0.031 0.000 2.971 468 T HA 0.500 4.839 4.350 -0.019 0.000 0.304 468 T C -0.213 174.449 174.700 -0.063 0.000 1.038 468 T CA -0.434 61.660 62.100 -0.010 0.000 1.007 468 T CB 2.874 71.764 68.868 0.037 0.000 1.055 468 T HN -0.089 nan 8.240 nan 0.000 0.451 469 V N 2.274 122.134 119.914 -0.090 0.000 2.495 469 V HA 0.848 4.957 4.120 -0.019 0.000 0.298 469 V C -0.374 175.594 176.094 -0.211 0.000 1.031 469 V CA -0.739 61.412 62.300 -0.248 0.000 0.871 469 V CB 1.672 33.241 31.823 -0.423 0.000 0.988 469 V HN 1.084 nan 8.190 nan 0.000 0.432 470 A N 5.247 127.931 122.820 -0.226 0.000 2.545 470 A HA 0.742 5.051 4.320 -0.019 0.000 0.300 470 A C -0.682 176.875 177.584 -0.047 0.000 1.252 470 A CA -0.416 51.580 52.037 -0.068 0.000 0.753 470 A CB 0.240 19.211 19.000 -0.048 0.000 1.144 470 A HN 0.622 nan 8.150 nan 0.000 0.457 471 F N 1.787 121.774 119.950 0.063 0.000 2.444 471 F HA 0.194 4.710 4.527 -0.019 0.000 0.331 471 F C 1.464 177.410 175.800 0.242 0.000 1.167 471 F CA 0.043 58.125 58.000 0.137 0.000 1.262 471 F CB 0.925 39.911 39.000 -0.024 0.000 1.196 471 F HN 0.797 nan 8.300 nan 0.000 0.583 472 N N -0.607 118.461 118.700 0.612 0.000 2.327 472 N HA 0.034 4.762 4.740 -0.019 0.000 0.257 472 N C 0.705 176.545 175.510 0.549 0.000 1.281 472 N CA 0.080 53.441 53.050 0.517 0.000 0.942 472 N CB 0.061 38.870 38.487 0.538 0.000 1.199 472 N HN 0.537 nan 8.380 nan 0.000 0.532 473 S N -1.507 114.485 115.700 0.486 0.000 2.447 473 S HA -0.081 4.378 4.470 -0.019 0.000 0.233 473 S C 1.326 176.057 174.600 0.218 0.000 1.006 473 S CA 0.417 58.844 58.200 0.378 0.000 0.957 473 S CB -0.862 62.613 63.200 0.458 0.000 0.773 473 S HN 0.491 nan 8.310 nan 0.000 0.507 474 F N 0.998 121.154 119.950 0.343 0.000 2.407 474 F HA 0.200 4.715 4.527 -0.020 0.000 0.299 474 F C 1.868 177.652 175.800 -0.025 0.000 1.097 474 F CA 0.052 58.195 58.000 0.238 0.000 1.422 474 F CB -0.708 38.503 39.000 0.351 0.000 1.067 474 F HN 0.254 nan 8.300 nan 0.000 0.539 475 F N 0.127 120.005 119.950 -0.119 0.000 2.065 475 F HA -0.343 4.172 4.527 -0.019 0.000 0.298 475 F C 2.501 177.980 175.800 -0.536 0.000 1.112 475 F CA 1.835 59.309 58.000 -0.876 0.000 1.212 475 F CB -0.982 37.521 39.000 -0.828 0.000 0.975 475 F HN 0.051 nan 8.300 nan 0.000 0.476 476 Y N 1.212 121.293 120.300 -0.365 0.000 2.242 476 Y HA -0.159 4.380 4.550 -0.019 0.000 0.291 476 Y C 2.483 178.184 175.900 -0.332 0.000 1.137 476 Y CA 2.156 60.033 58.100 -0.372 0.000 1.181 476 Y CB -0.944 37.478 38.460 -0.063 0.000 0.989 476 Y HN 0.131 nan 8.280 nan 0.000 0.527 477 T N 0.481 114.896 114.554 -0.233 0.000 2.652 477 T HA -0.239 4.099 4.350 -0.019 0.000 0.267 477 T C 1.538 176.030 174.700 -0.345 0.000 1.039 477 T CA 2.002 63.960 62.100 -0.236 0.000 1.153 477 T CB -0.521 68.302 68.868 -0.075 0.000 0.863 477 T HN 0.392 nan 8.240 nan 0.000 0.428 478 N N 1.012 119.492 118.700 -0.368 0.000 2.120 478 N HA -0.035 4.694 4.740 -0.019 0.000 0.188 478 N C 1.666 176.873 175.510 -0.505 0.000 1.024 478 N CA 0.652 53.475 53.050 -0.377 0.000 0.852 478 N CB -0.474 37.777 38.487 -0.394 0.000 1.003 478 N HN 0.177 nan 8.380 nan 0.000 0.424 479 L N 0.771 121.534 121.223 -0.768 0.000 2.012 479 L HA -0.174 4.155 4.340 -0.019 0.000 0.210 479 L C 2.054 178.604 176.870 -0.533 0.000 1.073 479 L CA 1.887 56.301 54.840 -0.709 0.000 0.748 479 L CB -1.003 40.476 42.059 -0.966 0.000 0.891 479 L HN 0.290 nan 8.230 nan 0.000 0.431 480 S N -1.853 113.424 115.700 -0.704 0.000 2.406 480 S HA -0.112 4.347 4.470 -0.019 0.000 0.228 480 S C 1.785 176.210 174.600 -0.291 0.000 1.020 480 S CA 1.075 58.961 58.200 -0.523 0.000 0.965 480 S CB -0.514 62.279 63.200 -0.679 0.000 0.798 480 S HN 0.660 nan 8.310 nan 0.000 0.488 481 E N 0.628 120.667 120.200 -0.269 0.000 2.276 481 E HA 0.191 4.530 4.350 -0.019 0.000 0.193 481 E C 1.880 178.401 176.600 -0.131 0.000 0.983 481 E CA 0.222 56.526 56.400 -0.161 0.000 0.861 481 E CB 0.204 29.828 29.700 -0.128 0.000 0.817 481 E HN 0.445 nan 8.360 nan 0.000 0.485 482 R N -0.174 120.228 120.500 -0.163 0.000 2.509 482 R HA 0.223 4.551 4.340 -0.019 0.000 0.297 482 R C 0.484 176.717 176.300 -0.112 0.000 0.951 482 R CA 0.332 56.360 56.100 -0.120 0.000 1.103 482 R CB 1.571 31.800 30.300 -0.119 0.000 1.283 482 R HN 0.116 nan 8.270 nan 0.000 0.534 483 G N 1.213 109.932 108.800 -0.136 0.000 2.804 483 G HA2 -0.418 3.531 3.960 -0.019 0.000 0.230 483 G HA3 -0.418 3.531 3.960 -0.019 0.000 0.230 483 G C 0.237 175.102 174.900 -0.059 0.000 1.386 483 G CA 0.238 45.293 45.100 -0.075 0.000 0.875 483 G HN 0.269 nan 8.290 nan 0.000 0.557 484 Y N 0.386 120.654 120.300 -0.055 0.000 2.139 484 Y HA -0.225 4.314 4.550 -0.019 0.000 0.282 484 Y C 3.036 178.938 175.900 0.002 0.000 1.179 484 Y CA 3.184 61.284 58.100 0.001 0.000 1.161 484 Y CB -0.345 38.130 38.460 0.024 0.000 0.970 484 Y HN 0.585 nan 8.280 nan 0.000 0.511 485 Q N -0.010 119.714 119.800 -0.126 0.000 2.181 485 Q HA -0.084 4.245 4.340 -0.019 0.000 0.205 485 Q C 2.449 178.332 176.000 -0.194 0.000 0.980 485 Q CA 1.670 57.375 55.803 -0.164 0.000 0.862 485 Q CB -1.003 27.724 28.738 -0.017 0.000 0.905 485 Q HN 0.601 nan 8.270 nan 0.000 0.429 486 G N -0.937 107.753 108.800 -0.184 0.000 2.509 486 G HA2 -0.072 3.877 3.960 -0.019 0.000 0.218 486 G HA3 -0.072 3.877 3.960 -0.019 0.000 0.218 486 G C 0.874 175.652 174.900 -0.203 0.000 1.124 486 G CA 1.046 46.048 45.100 -0.163 0.000 0.776 486 G HN 0.387 nan 8.290 nan 0.000 0.547 487 V N -1.592 118.117 119.914 -0.342 0.000 3.159 487 V HA 0.326 4.435 4.120 -0.019 0.000 0.333 487 V C 1.898 177.924 176.094 -0.114 0.000 1.424 487 V CA 0.329 62.402 62.300 -0.377 0.000 1.125 487 V CB 0.039 31.392 31.823 -0.784 0.000 1.075 487 V HN 0.402 nan 8.190 nan 0.000 0.482 488 R N 1.061 121.374 120.500 -0.311 0.000 2.193 488 R HA 0.042 4.370 4.340 -0.019 0.000 0.229 488 R C 1.832 178.175 176.300 0.071 0.000 1.110 488 R CA 1.457 57.338 56.100 -0.365 0.000 0.988 488 R CB -0.333 29.735 30.300 -0.386 0.000 0.871 488 R HN 0.475 nan 8.270 nan 0.000 0.458 489 R N -0.814 119.805 120.500 0.198 0.000 2.312 489 R HA 0.041 4.370 4.340 -0.019 0.000 0.205 489 R C 1.120 177.599 176.300 0.299 0.000 0.904 489 R CA 0.230 56.455 56.100 0.208 0.000 1.052 489 R CB 0.014 30.387 30.300 0.123 0.000 1.014 489 R HN 0.222 nan 8.270 nan 0.000 0.503 490 W N 1.191 122.570 121.300 0.130 0.000 2.338 490 W HA -0.156 4.493 4.660 -0.018 0.000 0.304 490 W C 2.176 178.904 176.519 0.349 0.000 1.212 490 W CA 1.028 58.490 57.345 0.195 0.000 1.264 490 W CB -0.443 29.041 29.460 0.040 0.000 1.142 490 W HN 0.023 nan 8.180 nan 0.000 0.512 491 M N 0.884 120.849 119.600 0.608 0.000 2.132 491 M HA -0.138 4.331 4.480 -0.019 0.000 0.263 491 M C 1.847 178.305 176.300 0.264 0.000 1.065 491 M CA 1.776 57.360 55.300 0.474 0.000 1.122 491 M CB -0.576 32.295 32.600 0.452 0.000 1.365 491 M HN -0.214 nan 8.290 nan 0.000 0.411 492 K N -0.240 120.290 120.400 0.217 0.000 2.103 492 K HA -0.164 4.144 4.320 -0.019 0.000 0.207 492 K C 1.988 178.643 176.600 0.092 0.000 1.048 492 K CA 1.468 57.833 56.287 0.131 0.000 0.930 492 K CB -0.449 32.117 32.500 0.111 0.000 0.716 492 K HN 0.478 nan 8.250 nan 0.000 0.444 493 R N 0.872 121.429 120.500 0.096 0.000 2.293 493 R HA -0.035 4.294 4.340 -0.019 0.000 0.219 493 R C 1.606 177.930 176.300 0.041 0.000 1.091 493 R CA 0.661 56.785 56.100 0.040 0.000 1.004 493 R CB 0.062 30.355 30.300 -0.012 0.000 0.865 493 R HN 0.026 nan 8.270 nan 0.000 0.469 494 K N 0.451 120.896 120.400 0.075 0.000 2.444 494 K HA 0.051 4.360 4.320 -0.019 0.000 0.193 494 K C 0.203 176.811 176.600 0.013 0.000 1.024 494 K CA 0.149 56.455 56.287 0.031 0.000 1.077 494 K CB 0.511 33.020 32.500 0.016 0.000 0.833 494 K HN -0.047 nan 8.250 nan 0.000 0.517 495 K N 0.433 120.848 120.400 0.026 0.000 3.192 495 K HA -0.144 4.164 4.320 -0.019 0.000 0.278 495 K C 0.064 176.672 176.600 0.014 0.000 1.164 495 K CA 0.915 57.211 56.287 0.015 0.000 0.816 495 K CB -2.330 30.169 32.500 -0.001 0.000 1.256 495 K HN 0.417 nan 8.250 nan 0.000 0.497 496 T N -1.148 113.422 114.554 0.027 0.000 2.739 496 T HA 0.517 4.855 4.350 -0.019 0.000 0.303 496 T C -1.597 173.129 174.700 0.043 0.000 1.389 496 T CA -0.667 61.447 62.100 0.024 0.000 1.001 496 T CB 1.492 70.364 68.868 0.007 0.000 1.436 496 T HN 0.052 nan 8.240 nan 0.000 0.500 497 Q N 1.157 120.978 119.800 0.036 0.000 2.301 497 Q HA 0.557 4.886 4.340 -0.019 0.000 0.267 497 Q C 1.146 177.170 176.000 0.039 0.000 1.035 497 Q CA -0.591 55.238 55.803 0.043 0.000 0.856 497 Q CB 1.683 30.439 28.738 0.030 0.000 1.337 497 Q HN 0.665 nan 8.270 nan 0.000 0.450 498 I N 1.384 121.982 120.570 0.045 0.000 2.194 498 I HA -0.313 3.846 4.170 -0.019 0.000 0.246 498 I C 1.154 177.289 176.117 0.031 0.000 1.093 498 I CA 1.840 63.166 61.300 0.042 0.000 1.355 498 I CB 0.150 38.161 38.000 0.018 0.000 1.046 498 I HN 0.852 nan 8.210 nan 0.000 0.413 499 D N 0.064 120.475 120.400 0.018 0.000 2.384 499 D HA -0.237 4.392 4.640 -0.019 0.000 0.222 499 D C 1.614 177.928 176.300 0.023 0.000 0.976 499 D CA 0.786 54.799 54.000 0.022 0.000 0.915 499 D CB -0.123 40.685 40.800 0.013 0.000 0.896 499 D HN 0.318 nan 8.370 nan 0.000 0.523 500 K N -0.316 120.096 120.400 0.020 0.000 2.367 500 K HA 0.302 4.611 4.320 -0.019 0.000 0.194 500 K C 0.537 177.144 176.600 0.011 0.000 1.027 500 K CA -0.061 56.234 56.287 0.014 0.000 1.075 500 K CB 0.541 33.047 32.500 0.010 0.000 0.845 500 K HN 0.131 nan 8.250 nan 0.000 0.529 501 L N 0.507 121.740 121.223 0.017 0.000 2.379 501 L HA 0.178 4.507 4.340 -0.019 0.000 0.269 501 L C 0.650 177.528 176.870 0.014 0.000 1.084 501 L CA -0.516 54.330 54.840 0.011 0.000 0.802 501 L CB 1.149 43.214 42.059 0.010 0.000 1.175 501 L HN 0.032 nan 8.230 nan 0.000 0.448 502 D N 0.528 120.930 120.400 0.003 0.000 2.202 502 D HA 0.083 4.712 4.640 -0.019 0.000 0.214 502 D C 0.111 176.402 176.300 -0.016 0.000 0.967 502 D CA 1.284 55.283 54.000 -0.001 0.000 0.871 502 D CB 0.468 41.269 40.800 0.002 0.000 1.020 502 D HN 0.414 nan 8.370 nan 0.000 0.474 503 K N -0.124 120.257 120.400 -0.032 0.000 2.512 503 K HA 0.615 4.924 4.320 -0.019 0.000 0.263 503 K C -0.911 175.610 176.600 -0.131 0.000 0.966 503 K CA -0.624 55.591 56.287 -0.120 0.000 0.851 503 K CB 2.942 35.298 32.500 -0.240 0.000 1.395 503 K HN -0.166 nan 8.250 nan 0.000 0.440 504 I N 2.019 122.459 120.570 -0.217 0.000 2.447 504 I HA 0.346 4.505 4.170 -0.019 0.000 0.287 504 I C -1.122 174.825 176.117 -0.285 0.000 1.023 504 I CA -0.676 60.520 61.300 -0.172 0.000 1.083 504 I CB 0.971 38.949 38.000 -0.038 0.000 1.245 504 I HN 0.362 nan 8.210 nan 0.000 0.434 505 F N 3.398 123.325 119.950 -0.037 0.000 2.420 505 F HA 0.474 4.991 4.527 -0.017 0.000 0.342 505 F C 0.694 176.541 175.800 0.079 0.000 1.113 505 F CA -0.591 57.423 58.000 0.024 0.000 1.059 505 F CB 1.969 40.972 39.000 0.006 0.000 1.128 505 F HN 0.340 nan 8.300 nan 0.000 0.475 506 T N 1.989 116.716 114.554 0.288 0.000 3.009 506 T HA 0.408 4.746 4.350 -0.019 0.000 0.346 506 T C -3.005 171.865 174.700 0.283 0.000 1.092 506 T CA -2.508 59.784 62.100 0.320 0.000 1.080 506 T CB 1.018 70.100 68.868 0.356 0.000 1.037 506 T HN 0.158 nan 8.240 nan 0.000 0.487 507 P HA 0.441 nan 4.420 nan 0.000 0.271 507 P C -0.738 176.775 177.300 0.356 0.000 1.216 507 P CA -0.440 62.837 63.100 0.295 0.000 0.771 507 P CB 0.832 32.674 31.700 0.236 0.000 0.864 508 I N 3.147 123.910 120.570 0.320 0.000 2.436 508 I HA 0.263 4.422 4.170 -0.019 0.000 0.289 508 I C 0.318 176.500 176.117 0.108 0.000 1.010 508 I CA -0.435 60.964 61.300 0.165 0.000 1.098 508 I CB 1.528 39.474 38.000 -0.090 0.000 1.266 508 I HN 0.167 nan 8.210 nan 0.000 0.434 509 N N 7.424 126.032 118.700 -0.154 0.000 2.678 509 N HA 0.363 5.092 4.740 -0.019 0.000 0.231 509 N C -1.064 174.269 175.510 -0.295 0.000 1.038 509 N CA -0.318 52.365 53.050 -0.612 0.000 0.932 509 N CB 0.393 38.253 38.487 -1.046 0.000 1.176 509 N HN 0.474 nan 8.380 nan 0.000 0.511 510 L N 3.149 124.252 121.223 -0.200 0.000 2.418 510 L HA 0.178 4.507 4.340 -0.019 0.000 0.274 510 L C 0.339 177.170 176.870 -0.066 0.000 1.135 510 L CA -0.388 54.403 54.840 -0.082 0.000 0.870 510 L CB 0.177 42.215 42.059 -0.036 0.000 1.154 510 L HN 0.566 nan 8.230 nan 0.000 0.462 511 N N 2.810 121.474 118.700 -0.060 0.000 2.754 511 N HA -0.258 4.471 4.740 -0.019 0.000 0.248 511 N C 0.377 175.820 175.510 -0.112 0.000 1.093 511 N CA 0.839 53.852 53.050 -0.062 0.000 0.699 511 N CB -1.373 37.094 38.487 -0.034 0.000 1.016 511 N HN 0.752 nan 8.380 nan 0.000 0.552 512 Q N -2.707 117.003 119.800 -0.150 0.000 2.375 512 Q HA -0.303 4.026 4.340 -0.019 0.000 0.242 512 Q C 0.871 176.699 176.000 -0.287 0.000 0.956 512 Q CA 1.871 57.556 55.803 -0.197 0.000 1.163 512 Q CB -1.610 27.037 28.738 -0.151 0.000 1.680 512 Q HN 0.893 nan 8.270 nan 0.000 0.547 513 S N -2.978 112.582 115.700 -0.234 0.000 3.056 513 S HA 0.085 4.544 4.470 -0.019 0.000 0.255 513 S C 0.221 174.866 174.600 0.075 0.000 1.079 513 S CA 0.086 58.134 58.200 -0.252 0.000 0.810 513 S CB 0.165 63.242 63.200 -0.205 0.000 0.810 513 S HN 0.450 nan 8.310 nan 0.000 0.477 514 H N 0.846 119.881 119.070 -0.059 0.000 2.641 514 H HA 0.488 5.033 4.556 -0.019 0.000 0.295 514 H C -1.645 173.707 175.328 0.041 0.000 1.070 514 H CA -1.649 54.432 56.048 0.055 0.000 1.257 514 H CB -0.202 29.583 29.762 0.039 0.000 1.393 514 H HN 0.380 nan 8.280 nan 0.000 0.464 515 W N 4.962 126.414 121.300 0.253 0.000 2.345 515 W HA 0.546 5.196 4.660 -0.017 0.000 0.308 515 W C -0.082 176.387 176.519 -0.083 0.000 1.273 515 W CA -0.167 57.219 57.345 0.069 0.000 1.243 515 W CB 0.805 30.317 29.460 0.086 0.000 1.260 515 W HN 0.761 nan 8.180 nan 0.000 0.509 516 A N 2.890 125.782 122.820 0.121 0.000 2.524 516 A HA 0.892 5.200 4.320 -0.019 0.000 0.286 516 A C -2.172 175.429 177.584 0.028 0.000 1.203 516 A CA -0.796 51.218 52.037 -0.038 0.000 0.736 516 A CB 1.736 20.593 19.000 -0.240 0.000 1.322 516 A HN 0.532 nan 8.150 nan 0.000 0.424 517 L N -0.111 121.047 121.223 -0.108 0.000 2.436 517 L HA 0.738 5.067 4.340 -0.019 0.000 0.268 517 L C 0.079 176.927 176.870 -0.036 0.000 0.974 517 L CA 0.117 54.957 54.840 0.001 0.000 0.826 517 L CB 1.938 44.044 42.059 0.078 0.000 1.291 517 L HN 1.007 nan 8.230 nan 0.000 0.406 518 G N 5.341 114.184 108.800 0.071 0.000 2.379 518 G HA2 0.657 4.606 3.960 -0.019 0.000 0.327 518 G HA3 0.657 4.606 3.960 -0.019 0.000 0.327 518 G C -1.019 173.922 174.900 0.069 0.000 1.145 518 G CA -0.403 44.748 45.100 0.085 0.000 0.905 518 G HN 0.557 nan 8.290 nan 0.000 0.466 519 I N 2.778 123.353 120.570 0.008 0.000 2.439 519 I HA 0.303 4.462 4.170 -0.019 0.000 0.283 519 I C -0.511 175.546 176.117 -0.100 0.000 1.023 519 I CA -0.539 60.666 61.300 -0.158 0.000 1.100 519 I CB 1.983 39.882 38.000 -0.167 0.000 1.238 519 I HN 0.222 nan 8.210 nan 0.000 0.445 520 I N 5.113 125.615 120.570 -0.114 0.000 2.307 520 I HA 0.214 4.373 4.170 -0.019 0.000 0.289 520 I C -0.302 175.789 176.117 -0.043 0.000 1.021 520 I CA -0.163 61.156 61.300 0.031 0.000 1.224 520 I CB 1.018 39.099 38.000 0.136 0.000 1.376 520 I HN 0.508 nan 8.210 nan 0.000 0.470 521 D N 7.139 127.519 120.400 -0.033 0.000 2.454 521 D HA 0.247 4.875 4.640 -0.019 0.000 0.225 521 D C 0.707 176.954 176.300 -0.089 0.000 1.081 521 D CA -0.376 53.575 54.000 -0.082 0.000 0.864 521 D CB 1.418 42.152 40.800 -0.109 0.000 1.040 521 D HN 0.390 nan 8.370 nan 0.000 0.517 522 L N 3.131 124.364 121.223 0.018 0.000 2.201 522 L HA -0.108 4.221 4.340 -0.019 0.000 0.212 522 L C 2.093 178.945 176.870 -0.030 0.000 1.105 522 L CA 0.920 55.816 54.840 0.094 0.000 0.775 522 L CB -0.089 42.063 42.059 0.155 0.000 0.913 522 L HN 0.122 nan 8.230 nan 0.000 0.440 523 K N 0.299 120.661 120.400 -0.063 0.000 2.098 523 K HA 0.009 4.317 4.320 -0.019 0.000 0.203 523 K C 1.857 178.386 176.600 -0.118 0.000 1.051 523 K CA 1.147 57.394 56.287 -0.067 0.000 0.957 523 K CB -0.101 32.376 32.500 -0.039 0.000 0.738 523 K HN 0.178 nan 8.250 nan 0.000 0.447 524 K N 0.745 121.052 120.400 -0.155 0.000 2.426 524 K HA 0.103 4.412 4.320 -0.019 0.000 0.193 524 K C -0.342 176.067 176.600 -0.319 0.000 1.028 524 K CA 0.034 56.215 56.287 -0.176 0.000 1.047 524 K CB 0.185 32.612 32.500 -0.122 0.000 0.821 524 K HN 0.038 nan 8.250 nan 0.000 0.513 525 K N 1.753 121.801 120.400 -0.586 0.000 3.150 525 K HA -0.152 4.157 4.320 -0.019 0.000 0.267 525 K C -0.586 175.415 176.600 -0.998 0.000 1.028 525 K CA 0.963 56.477 56.287 -1.288 0.000 0.753 525 K CB -1.953 30.073 32.500 -0.790 0.000 1.288 525 K HN 0.484 nan 8.250 nan 0.000 0.473 526 T N -2.323 111.863 114.554 -0.613 0.000 2.906 526 T HA 0.771 5.110 4.350 -0.019 0.000 0.295 526 T C -0.097 174.608 174.700 0.009 0.000 1.061 526 T CA -1.075 60.912 62.100 -0.189 0.000 1.000 526 T CB 2.113 70.920 68.868 -0.101 0.000 1.103 526 T HN 0.173 nan 8.240 nan 0.000 0.486 527 I N 1.676 122.316 120.570 0.117 0.000 2.410 527 I HA 0.573 4.731 4.170 -0.019 0.000 0.286 527 I C 0.508 176.674 176.117 0.082 0.000 1.009 527 I CA -0.934 60.450 61.300 0.140 0.000 1.111 527 I CB 1.672 39.791 38.000 0.198 0.000 1.262 527 I HN 0.966 nan 8.210 nan 0.000 0.443 528 G N 4.759 113.593 108.800 0.057 0.000 2.416 528 G HA2 0.470 4.419 3.960 -0.019 0.000 0.329 528 G HA3 0.470 4.419 3.960 -0.019 0.000 0.329 528 G C -1.844 173.097 174.900 0.067 0.000 1.173 528 G CA -0.369 44.761 45.100 0.050 0.000 0.929 528 G HN 0.482 nan 8.290 nan 0.000 0.475 529 Y N 2.866 123.113 120.300 -0.089 0.000 2.342 529 Y HA 0.553 5.093 4.550 -0.018 0.000 0.338 529 Y C -0.612 175.289 175.900 0.002 0.000 0.965 529 Y CA -0.824 57.221 58.100 -0.092 0.000 1.159 529 Y CB 1.624 39.935 38.460 -0.248 0.000 1.157 529 Y HN 0.370 nan 8.280 nan 0.000 0.486 530 V N 5.894 125.485 119.914 -0.539 0.000 2.444 530 V HA 0.411 4.520 4.120 -0.019 0.000 0.294 530 V C -1.065 174.765 176.094 -0.440 0.000 1.022 530 V CA -0.764 61.353 62.300 -0.304 0.000 0.850 530 V CB 1.539 33.328 31.823 -0.058 0.000 0.992 530 V HN 0.721 nan 8.190 nan 0.000 0.426 531 D N 2.623 122.891 120.400 -0.220 0.000 2.736 531 D HA 0.245 4.874 4.640 -0.019 0.000 0.243 531 D C 0.766 177.110 176.300 0.075 0.000 1.304 531 D CA -0.188 53.766 54.000 -0.076 0.000 0.934 531 D CB 2.375 43.180 40.800 0.008 0.000 1.382 531 D HN 0.536 nan 8.370 nan 0.000 0.571 532 S N 2.655 118.422 115.700 0.112 0.000 2.660 532 S HA 0.042 4.501 4.470 -0.019 0.000 0.223 532 S C 0.793 175.363 174.600 -0.051 0.000 0.963 532 S CA -0.074 58.149 58.200 0.038 0.000 0.932 532 S CB 0.185 63.380 63.200 -0.008 0.000 0.775 532 S HN 0.330 nan 8.310 nan 0.000 0.531 533 L N 1.811 123.066 121.223 0.053 0.000 3.025 533 L HA 0.456 4.785 4.340 -0.019 0.000 0.307 533 L C 0.041 176.930 176.870 0.032 0.000 1.303 533 L CA -0.045 54.781 54.840 -0.023 0.000 0.817 533 L CB 0.715 42.702 42.059 -0.120 0.000 1.227 533 L HN 0.244 nan 8.230 nan 0.000 0.571 534 S N -0.241 115.502 115.700 0.071 0.000 2.481 534 S HA 0.161 4.620 4.470 -0.019 0.000 0.276 534 S C 1.216 175.846 174.600 0.050 0.000 1.247 534 S CA -0.208 58.063 58.200 0.119 0.000 1.053 534 S CB 0.395 63.673 63.200 0.129 0.000 0.925 534 S HN 0.482 nan 8.310 nan 0.000 0.491 535 N N 3.533 122.259 118.700 0.042 0.000 2.446 535 N HA 0.241 4.970 4.740 -0.019 0.000 0.179 535 N C 0.910 176.413 175.510 -0.012 0.000 1.054 535 N CA 0.897 53.944 53.050 -0.006 0.000 0.905 535 N CB -0.086 38.385 38.487 -0.027 0.000 0.973 535 N HN 0.900 nan 8.380 nan 0.000 0.448 536 G N -0.194 108.610 108.800 0.006 0.000 2.353 536 G HA2 -0.088 3.861 3.960 -0.019 0.000 0.615 536 G HA3 -0.088 3.861 3.960 -0.019 0.000 0.615 536 G C -2.897 171.924 174.900 -0.131 0.000 1.280 536 G CA -1.214 43.860 45.100 -0.043 0.000 1.000 536 G HN -0.085 nan 8.290 nan 0.000 0.516 537 P HA 0.250 nan 4.420 nan 0.000 0.261 537 P C -0.209 176.765 177.300 -0.544 0.000 1.183 537 P CA 0.370 63.123 63.100 -0.579 0.000 0.761 537 P CB 0.337 31.681 31.700 -0.593 0.000 0.785 538 N N 1.239 119.558 118.700 -0.635 0.000 3.102 538 N HA 0.541 5.270 4.740 -0.019 0.000 0.299 538 N C 0.653 175.756 175.510 -0.678 0.000 1.482 538 N CA -0.767 51.957 53.050 -0.543 0.000 0.785 538 N CB -0.044 38.291 38.487 -0.253 0.000 1.680 538 N HN 0.089 nan 8.380 nan 0.000 0.594 539 A N 0.027 122.636 122.820 -0.352 0.000 1.908 539 A HA -0.106 4.203 4.320 -0.019 0.000 0.218 539 A C 1.958 179.480 177.584 -0.103 0.000 1.181 539 A CA 1.646 53.584 52.037 -0.164 0.000 0.627 539 A CB -0.951 18.018 19.000 -0.051 0.000 0.818 539 A HN 0.675 nan 8.150 nan 0.000 0.445 540 M N 0.147 119.668 119.600 -0.130 0.000 2.099 540 M HA -0.141 4.328 4.480 -0.019 0.000 0.262 540 M C 2.598 178.783 176.300 -0.192 0.000 1.067 540 M CA 1.786 57.029 55.300 -0.095 0.000 1.124 540 M CB -0.472 32.087 32.600 -0.067 0.000 1.353 540 M HN 0.660 nan 8.290 nan 0.000 0.410 541 S N 0.651 116.122 115.700 -0.382 0.000 2.370 541 S HA -0.157 4.302 4.470 -0.019 0.000 0.226 541 S C 1.876 176.385 174.600 -0.151 0.000 1.033 541 S CA 1.206 59.013 58.200 -0.656 0.000 1.011 541 S CB -1.269 61.420 63.200 -0.852 0.000 0.852 541 S HN 0.493 nan 8.310 nan 0.000 0.457 542 F N 2.207 122.105 119.950 -0.087 0.000 2.126 542 F HA -0.098 4.417 4.527 -0.019 0.000 0.299 542 F C 3.123 178.918 175.800 -0.009 0.000 1.096 542 F CA 0.558 58.555 58.000 -0.006 0.000 1.255 542 F CB -0.530 38.484 39.000 0.023 0.000 0.997 542 F HN 0.383 nan 8.300 nan 0.000 0.479 543 A N 0.797 123.730 122.820 0.188 0.000 1.902 543 A HA -0.158 4.151 4.320 -0.019 0.000 0.217 543 A C 2.066 179.750 177.584 0.166 0.000 1.181 543 A CA 1.360 53.486 52.037 0.148 0.000 0.623 543 A CB -1.033 18.043 19.000 0.126 0.000 0.818 543 A HN 0.359 nan 8.150 nan 0.000 0.443 544 I N -0.255 120.371 120.570 0.093 0.000 2.091 544 I HA -0.326 3.833 4.170 -0.019 0.000 0.239 544 I C 2.462 178.647 176.117 0.113 0.000 1.061 544 I CA 1.565 62.888 61.300 0.038 0.000 1.317 544 I CB -0.471 37.410 38.000 -0.198 0.000 1.031 544 I HN 0.311 nan 8.210 nan 0.000 0.401 545 L N -0.048 121.220 121.223 0.075 0.000 2.043 545 L HA -0.252 4.076 4.340 -0.019 0.000 0.212 545 L C 2.659 179.598 176.870 0.114 0.000 1.075 545 L CA 1.791 56.688 54.840 0.096 0.000 0.752 545 L CB -1.066 41.035 42.059 0.069 0.000 0.891 545 L HN 0.316 nan 8.230 nan 0.000 0.432 546 T N -0.943 113.676 114.554 0.108 0.000 2.652 546 T HA -0.195 4.144 4.350 -0.019 0.000 0.267 546 T C 1.488 176.253 174.700 0.110 0.000 1.039 546 T CA 1.643 63.797 62.100 0.089 0.000 1.153 546 T CB -0.290 68.624 68.868 0.077 0.000 0.863 546 T HN 0.328 nan 8.240 nan 0.000 0.428 547 D N 1.075 121.567 120.400 0.153 0.000 2.117 547 D HA -0.008 4.621 4.640 -0.019 0.000 0.197 547 D C 2.172 178.598 176.300 0.210 0.000 0.987 547 D CA 0.748 54.846 54.000 0.164 0.000 0.829 547 D CB -0.404 40.524 40.800 0.213 0.000 0.961 547 D HN 0.309 nan 8.370 nan 0.000 0.460 548 L N 0.440 121.814 121.223 0.252 0.000 2.093 548 L HA -0.161 4.168 4.340 -0.019 0.000 0.208 548 L C 2.629 179.639 176.870 0.234 0.000 1.085 548 L CA 0.928 55.939 54.840 0.285 0.000 0.755 548 L CB -0.383 41.830 42.059 0.258 0.000 0.904 548 L HN 0.048 nan 8.230 nan 0.000 0.435 549 Q N 0.618 120.504 119.800 0.142 0.000 2.084 549 Q HA -0.260 4.069 4.340 -0.019 0.000 0.202 549 Q C 2.188 178.191 176.000 0.005 0.000 0.978 549 Q CA 1.665 57.495 55.803 0.045 0.000 0.844 549 Q CB 0.118 28.875 28.738 0.033 0.000 0.898 549 Q HN 0.337 nan 8.270 nan 0.000 0.426 550 K N -0.579 119.852 120.400 0.052 0.000 2.063 550 K HA -0.212 4.097 4.320 -0.019 0.000 0.208 550 K C 1.954 178.555 176.600 0.002 0.000 1.048 550 K CA 1.579 57.877 56.287 0.019 0.000 0.928 550 K CB -0.338 32.195 32.500 0.055 0.000 0.713 550 K HN 0.277 nan 8.250 nan 0.000 0.442 551 Y N 0.922 121.229 120.300 0.012 0.000 2.097 551 Y HA -0.283 4.256 4.550 -0.018 0.000 0.282 551 Y C 1.889 177.769 175.900 -0.032 0.000 1.152 551 Y CA 1.427 59.572 58.100 0.075 0.000 1.136 551 Y CB -0.459 38.140 38.460 0.232 0.000 0.975 551 Y HN -0.216 nan 8.280 nan 0.000 0.498 552 V N 0.567 120.419 119.914 -0.102 0.000 2.332 552 V HA -0.391 3.718 4.120 -0.019 0.000 0.248 552 V C 2.428 178.275 176.094 -0.411 0.000 1.055 552 V CA 2.357 64.495 62.300 -0.270 0.000 1.038 552 V CB -0.693 30.988 31.823 -0.238 0.000 0.651 552 V HN 0.491 nan 8.190 nan 0.000 0.450 553 M N -0.973 118.395 119.600 -0.386 0.000 2.086 553 M HA -0.163 4.305 4.480 -0.019 0.000 0.261 553 M C 2.327 178.130 176.300 -0.829 0.000 1.067 553 M CA 1.749 56.765 55.300 -0.474 0.000 1.116 553 M CB -0.437 31.992 32.600 -0.285 0.000 1.348 553 M HN 0.293 nan 8.290 nan 0.000 0.407 554 E N 0.111 119.832 120.200 -0.798 0.000 2.016 554 E HA -0.195 4.144 4.350 -0.019 0.000 0.190 554 E C 1.865 177.899 176.600 -0.943 0.000 0.985 554 E CA 1.258 57.036 56.400 -1.035 0.000 0.802 554 E CB -0.491 28.396 29.700 -1.356 0.000 0.762 554 E HN 0.382 nan 8.360 nan 0.000 0.448 555 E N 1.230 120.912 120.200 -0.863 0.000 2.171 555 E HA -0.141 4.198 4.350 -0.019 0.000 0.197 555 E C 1.766 178.190 176.600 -0.292 0.000 0.997 555 E CA 1.527 57.646 56.400 -0.467 0.000 0.810 555 E CB -0.216 29.138 29.700 -0.578 0.000 0.738 555 E HN 0.142 nan 8.360 nan 0.000 0.467 556 S N -0.396 115.097 115.700 -0.346 0.000 2.603 556 S HA 0.051 4.510 4.470 -0.019 0.000 0.220 556 S C 0.398 174.883 174.600 -0.193 0.000 0.967 556 S CA 0.234 58.300 58.200 -0.225 0.000 0.920 556 S CB -0.351 62.715 63.200 -0.223 0.000 0.773 556 S HN 0.301 nan 8.310 nan 0.000 0.529 557 K N 0.561 120.811 120.400 -0.249 0.000 3.035 557 K HA -0.219 4.089 4.320 -0.019 0.000 0.262 557 K C -0.544 176.040 176.600 -0.027 0.000 1.024 557 K CA 0.796 57.016 56.287 -0.111 0.000 0.748 557 K CB -2.533 29.952 32.500 -0.024 0.000 1.247 557 K HN 0.774 nan 8.250 nan 0.000 0.482 558 H N -2.775 116.212 119.070 -0.138 0.000 2.880 558 H HA -0.165 4.380 4.556 -0.018 0.000 0.304 558 H C 1.145 176.421 175.328 -0.088 0.000 1.259 558 H CA 1.337 57.314 56.048 -0.118 0.000 1.153 558 H CB -1.969 27.734 29.762 -0.099 0.000 1.395 558 H HN 0.645 nan 8.280 nan 0.000 0.420 559 T N -2.544 111.978 114.554 -0.053 0.000 2.990 559 T HA 0.357 4.696 4.350 -0.019 0.000 0.249 559 T C 0.923 175.597 174.700 -0.044 0.000 1.039 559 T CA 0.479 62.561 62.100 -0.030 0.000 1.036 559 T CB 0.841 69.695 68.868 -0.024 0.000 0.994 559 T HN 0.550 nan 8.240 nan 0.000 0.489 560 I N -4.018 116.485 120.570 -0.112 0.000 3.095 560 I HA 0.804 4.963 4.170 -0.019 0.000 0.310 560 I C 0.859 176.760 176.117 -0.361 0.000 1.196 560 I CA -0.722 60.490 61.300 -0.146 0.000 0.985 560 I CB 1.695 39.652 38.000 -0.072 0.000 1.250 560 I HN 0.232 nan 8.210 nan 0.000 0.446 561 G N 2.339 110.767 108.800 -0.621 0.000 2.339 561 G HA2 -0.268 3.680 3.960 -0.019 0.000 0.209 561 G HA3 -0.268 3.680 3.960 -0.019 0.000 0.209 561 G C 0.924 175.586 174.900 -0.396 0.000 1.015 561 G CA 0.353 44.865 45.100 -0.981 0.000 0.635 561 G HN 0.996 nan 8.290 nan 0.000 0.499 562 E N 1.923 122.020 120.200 -0.171 0.000 2.209 562 E HA -0.132 4.207 4.350 -0.019 0.000 0.196 562 E C 1.352 177.974 176.600 0.038 0.000 0.993 562 E CA 1.918 58.291 56.400 -0.045 0.000 0.819 562 E CB -0.433 29.258 29.700 -0.015 0.000 0.745 562 E HN 0.620 nan 8.360 nan 0.000 0.477 563 D N -0.297 120.170 120.400 0.111 0.000 2.388 563 D HA 0.034 4.663 4.640 -0.019 0.000 0.221 563 D C -0.167 176.316 176.300 0.304 0.000 1.133 563 D CA -0.614 53.489 54.000 0.171 0.000 0.831 563 D CB -0.660 40.225 40.800 0.141 0.000 0.962 563 D HN -0.096 nan 8.370 nan 0.000 0.502 564 F N 1.831 121.787 119.950 0.010 0.000 2.459 564 F HA 0.193 4.709 4.527 -0.019 0.000 0.346 564 F C 1.093 176.902 175.800 0.015 0.000 1.128 564 F CA -0.998 57.010 58.000 0.013 0.000 1.268 564 F CB 0.344 39.354 39.000 0.017 0.000 1.161 564 F HN -0.169 nan 8.300 nan 0.000 0.583 565 D N 3.553 124.014 120.400 0.103 0.000 2.351 565 D HA 0.208 4.837 4.640 -0.019 0.000 0.251 565 D C -0.134 176.222 176.300 0.093 0.000 1.137 565 D CA 0.068 54.110 54.000 0.070 0.000 0.879 565 D CB 1.041 41.852 40.800 0.018 0.000 1.181 565 D HN 0.280 nan 8.370 nan 0.000 0.448 566 L N 4.385 125.662 121.223 0.090 0.000 2.283 566 L HA 0.376 4.705 4.340 -0.019 0.000 0.281 566 L C 0.218 177.148 176.870 0.099 0.000 1.033 566 L CA -0.675 54.219 54.840 0.090 0.000 0.848 566 L CB 0.456 42.558 42.059 0.073 0.000 1.226 566 L HN 0.226 nan 8.230 nan 0.000 0.429 567 I N -0.195 120.427 120.570 0.087 0.000 2.957 567 I HA 0.491 4.650 4.170 -0.019 0.000 0.310 567 I C -1.049 175.107 176.117 0.066 0.000 1.063 567 I CA -0.736 60.642 61.300 0.132 0.000 1.033 567 I CB 2.050 40.119 38.000 0.115 0.000 1.230 567 I HN 0.445 nan 8.210 nan 0.000 0.447 568 H N 4.420 123.593 119.070 0.171 0.000 2.581 568 H HA 0.517 5.062 4.556 -0.019 0.000 0.308 568 H C -0.494 174.916 175.328 0.137 0.000 1.040 568 H CA -0.501 55.669 56.048 0.204 0.000 1.231 568 H CB 1.313 31.201 29.762 0.211 0.000 1.396 568 H HN 0.357 nan 8.280 nan 0.000 0.467 569 L N 3.733 125.063 121.223 0.178 0.000 2.265 569 L HA 0.179 4.508 4.340 -0.019 0.000 0.288 569 L C -0.185 176.744 176.870 0.098 0.000 1.058 569 L CA -0.458 54.450 54.840 0.113 0.000 0.809 569 L CB 0.855 42.960 42.059 0.076 0.000 1.179 569 L HN 0.661 nan 8.230 nan 0.000 0.429 570 D N 2.748 123.196 120.400 0.079 0.000 2.382 570 D HA 0.273 4.902 4.640 -0.019 0.000 0.245 570 D C 0.071 176.381 176.300 0.016 0.000 1.120 570 D CA 0.112 54.142 54.000 0.050 0.000 0.890 570 D CB 1.328 42.147 40.800 0.032 0.000 1.201 570 D HN 0.601 nan 8.370 nan 0.000 0.433 571 C N 0.523 119.821 119.300 -0.003 0.000 3.236 571 C HA 0.690 5.139 4.460 -0.019 0.000 0.312 571 C C -2.867 172.055 174.990 -0.114 0.000 1.374 571 C CA -2.257 56.722 59.018 -0.064 0.000 1.455 571 C CB 1.071 28.827 27.740 0.027 0.000 1.834 571 C HN 0.319 nan 8.230 nan 0.000 0.460 572 P HA 0.202 nan 4.420 nan 0.000 0.265 572 P C -0.738 176.599 177.300 0.062 0.000 1.193 572 P CA 0.664 63.638 63.100 -0.210 0.000 0.765 572 P CB 0.385 31.731 31.700 -0.589 0.000 0.823 573 Q N 2.178 121.987 119.800 0.015 0.000 2.235 573 Q HA 0.153 4.481 4.340 -0.019 0.000 0.250 573 Q C 0.386 176.292 176.000 -0.156 0.000 0.909 573 Q CA -0.333 55.436 55.803 -0.056 0.000 0.910 573 Q CB 1.117 29.815 28.738 -0.067 0.000 1.223 573 Q HN 0.520 nan 8.270 nan 0.000 0.432 574 Q N 2.654 122.177 119.800 -0.462 0.000 2.340 574 Q HA 0.306 4.635 4.340 -0.019 0.000 0.249 574 Q C -1.804 173.967 176.000 -0.381 0.000 0.957 574 Q CA -1.531 53.897 55.803 -0.626 0.000 0.882 574 Q CB 0.746 28.921 28.738 -0.939 0.000 1.235 574 Q HN 0.268 nan 8.270 nan 0.000 0.439 575 P HA 0.032 nan 4.420 nan 0.000 0.255 575 P C -1.089 175.996 177.300 -0.358 0.000 1.248 575 P CA 0.454 63.314 63.100 -0.399 0.000 0.807 575 P CB 0.221 31.572 31.700 -0.581 0.000 1.150 576 N N -1.887 116.575 118.700 -0.396 0.000 3.278 576 N HA 0.446 5.175 4.740 -0.019 0.000 0.307 576 N C 0.593 175.928 175.510 -0.292 0.000 1.551 576 N CA -0.643 52.201 53.050 -0.343 0.000 0.794 576 N CB -0.096 38.062 38.487 -0.549 0.000 1.770 576 N HN -0.241 nan 8.380 nan 0.000 0.612 577 G N -2.157 106.535 108.800 -0.181 0.000 3.277 577 G HA2 0.104 4.053 3.960 -0.019 0.000 0.243 577 G HA3 0.104 4.053 3.960 -0.019 0.000 0.243 577 G C -0.297 174.662 174.900 0.098 0.000 1.107 577 G CA 0.169 45.243 45.100 -0.042 0.000 0.771 577 G HN 0.669 nan 8.290 nan 0.000 0.544 578 Y N -2.234 118.143 120.300 0.129 0.000 2.499 578 Y HA 0.458 4.996 4.550 -0.019 0.000 0.253 578 Y C -0.086 175.961 175.900 0.245 0.000 1.105 578 Y CA -1.332 56.920 58.100 0.253 0.000 1.240 578 Y CB 0.182 38.777 38.460 0.224 0.000 1.289 578 Y HN -0.133 nan 8.280 nan 0.000 0.534 582 I N 1.198 121.703 120.570 -0.108 0.000 2.252 582 I HA 0.016 4.175 4.170 -0.019 0.000 0.245 582 I C 2.414 178.472 176.117 -0.098 0.000 1.102 582 I CA 1.261 62.491 61.300 -0.117 0.000 1.385 582 I CB -1.065 36.917 38.000 -0.029 0.000 1.064 582 I HN 0.180 nan 8.210 nan 0.000 0.414 583 Y N 0.792 121.040 120.300 -0.086 0.000 2.224 583 Y HA -0.169 4.370 4.550 -0.018 0.000 0.289 583 Y C 2.715 178.589 175.900 -0.042 0.000 1.146 583 Y CA 1.023 59.108 58.100 -0.026 0.000 1.182 583 Y CB -1.068 37.465 38.460 0.122 0.000 0.983 583 Y HN -0.106 nan 8.280 nan 0.000 0.524 584 V N -1.529 118.442 119.914 0.094 0.000 2.287 584 V HA -0.365 3.743 4.120 -0.019 0.000 0.248 584 V C 2.433 178.509 176.094 -0.031 0.000 1.053 584 V CA 1.801 64.122 62.300 0.035 0.000 1.027 584 V CB -0.981 30.836 31.823 -0.009 0.000 0.646 584 V HN 0.525 nan 8.190 nan 0.000 0.447 585 C N -0.603 118.611 119.300 -0.143 0.000 2.413 585 C HA -0.229 4.220 4.460 -0.019 0.000 0.276 585 C C 2.843 177.747 174.990 -0.143 0.000 1.236 585 C CA 1.481 60.389 59.018 -0.184 0.000 1.735 585 C CB -0.937 26.445 27.740 -0.596 0.000 2.031 585 C HN 0.532 nan 8.230 nan 0.000 0.474 586 M N 0.629 120.035 119.600 -0.323 0.000 2.117 586 M HA -0.126 4.343 4.480 -0.019 0.000 0.262 586 M C 1.987 178.137 176.300 -0.250 0.000 1.065 586 M CA 1.486 56.505 55.300 -0.468 0.000 1.114 586 M CB -0.595 31.279 32.600 -1.210 0.000 1.361 586 M HN 0.449 nan 8.290 nan 0.000 0.408 587 N N -0.185 118.457 118.700 -0.098 0.000 2.166 587 N HA -0.104 4.625 4.740 -0.019 0.000 0.186 587 N C 1.611 177.227 175.510 0.177 0.000 1.019 587 N CA 1.680 54.826 53.050 0.160 0.000 0.856 587 N CB -0.507 38.106 38.487 0.210 0.000 0.993 587 N HN 0.342 nan 8.380 nan 0.000 0.426 588 T N 1.769 116.363 114.554 0.068 0.000 2.737 588 T HA -0.076 4.263 4.350 -0.019 0.000 0.265 588 T C 2.004 176.583 174.700 -0.202 0.000 1.038 588 T CA 0.506 62.496 62.100 -0.184 0.000 1.144 588 T CB -0.340 68.408 68.868 -0.200 0.000 0.866 588 T HN 0.080 nan 8.240 nan 0.000 0.434 589 L N 0.246 121.516 121.223 0.078 0.000 1.989 589 L HA -0.078 4.251 4.340 -0.019 0.000 0.211 589 L C 2.153 179.083 176.870 0.099 0.000 1.071 589 L CA 1.831 56.746 54.840 0.124 0.000 0.749 589 L CB -0.948 41.286 42.059 0.293 0.000 0.890 589 L HN 0.215 nan 8.230 nan 0.000 0.431 590 Y N 0.197 120.511 120.300 0.023 0.000 2.181 590 Y HA -0.103 4.436 4.550 -0.019 0.000 0.288 590 Y C 2.537 178.503 175.900 0.111 0.000 1.146 590 Y CA 1.585 59.732 58.100 0.079 0.000 1.164 590 Y CB -1.268 37.286 38.460 0.156 0.000 0.982 590 Y HN 0.288 nan 8.280 nan 0.000 0.515 591 G N -0.904 108.084 108.800 0.313 0.000 2.418 591 G HA2 -0.289 3.659 3.960 -0.019 0.000 0.217 591 G HA3 -0.289 3.659 3.960 -0.019 0.000 0.217 591 G C 1.885 176.978 174.900 0.322 0.000 1.158 591 G CA 1.365 46.673 45.100 0.347 0.000 0.771 591 G HN 0.481 nan 8.290 nan 0.000 0.545 592 S N 0.706 116.519 115.700 0.189 0.000 2.419 592 S HA 0.200 4.659 4.470 -0.019 0.000 0.233 592 S C 2.192 176.827 174.600 0.058 0.000 1.016 592 S CA 1.404 59.670 58.200 0.110 0.000 0.974 592 S CB -0.194 62.926 63.200 -0.133 0.000 0.786 592 S HN 0.615 nan 8.310 nan 0.000 0.492 593 A N 0.616 123.456 122.820 0.032 0.000 2.308 593 A HA 0.295 4.604 4.320 -0.019 0.000 0.217 593 A C 0.549 178.145 177.584 0.020 0.000 1.216 593 A CA 0.267 52.299 52.037 -0.008 0.000 0.864 593 A CB -0.232 18.720 19.000 -0.080 0.000 0.902 593 A HN 0.374 nan 8.150 nan 0.000 0.499 594 D N -1.157 119.285 120.400 0.070 0.000 2.837 594 D HA -0.172 4.456 4.640 -0.019 0.000 0.230 594 D C 0.316 176.659 176.300 0.071 0.000 1.152 594 D CA 1.143 55.186 54.000 0.072 0.000 0.736 594 D CB -1.433 39.393 40.800 0.042 0.000 1.084 594 D HN 0.682 nan 8.370 nan 0.000 0.429 595 A N 0.385 123.260 122.820 0.093 0.000 2.306 595 A HA 0.596 4.905 4.320 -0.019 0.000 0.314 595 A C -2.143 175.569 177.584 0.213 0.000 1.164 595 A CA -1.156 50.950 52.037 0.115 0.000 0.822 595 A CB 0.814 19.834 19.000 0.033 0.000 1.130 595 A HN -0.162 nan 8.150 nan 0.000 0.496 596 P HA 0.039 nan 4.420 nan 0.000 0.263 596 P C -0.559 176.874 177.300 0.222 0.000 1.175 596 P CA 0.363 63.559 63.100 0.159 0.000 0.761 596 P CB 0.241 32.005 31.700 0.106 0.000 0.794 597 L N 3.489 124.781 121.223 0.115 0.000 2.376 597 L HA 0.093 4.422 4.340 -0.019 0.000 0.250 597 L C 0.566 177.277 176.870 -0.266 0.000 1.335 597 L CA 0.395 55.226 54.840 -0.015 0.000 1.214 597 L CB -0.840 41.222 42.059 0.005 0.000 1.395 597 L HN 0.439 nan 8.230 nan 0.000 0.424 598 D N -0.276 120.012 120.400 -0.187 0.000 2.650 598 D HA 0.041 4.670 4.640 -0.019 0.000 0.265 598 D C 0.280 176.466 176.300 -0.190 0.000 1.339 598 D CA -0.585 53.296 54.000 -0.199 0.000 0.816 598 D CB -0.251 40.529 40.800 -0.034 0.000 1.091 598 D HN 0.171 nan 8.370 nan 0.000 0.483 599 F N 1.149 120.945 119.950 -0.255 0.000 2.485 599 F HA 0.505 5.023 4.527 -0.016 0.000 0.327 599 F C 0.357 176.071 175.800 -0.144 0.000 1.203 599 F CA -1.033 56.813 58.000 -0.256 0.000 1.295 599 F CB 0.313 38.975 39.000 -0.562 0.000 1.191 599 F HN -0.111 nan 8.300 nan 0.000 0.588 600 D N -0.215 120.269 120.400 0.141 0.000 2.467 600 D HA 0.162 4.791 4.640 -0.019 0.000 0.245 600 D C 0.411 176.830 176.300 0.199 0.000 1.038 600 D CA -0.756 53.320 54.000 0.127 0.000 1.038 600 D CB 0.163 41.015 40.800 0.087 0.000 1.278 600 D HN 0.583 nan 8.370 nan 0.000 0.564 601 Y N 0.380 120.749 120.300 0.116 0.000 2.256 601 Y HA -0.146 4.393 4.550 -0.017 0.000 0.288 601 Y C 2.572 178.514 175.900 0.071 0.000 1.155 601 Y CA 2.969 61.155 58.100 0.144 0.000 1.203 601 Y CB -0.782 37.765 38.460 0.145 0.000 0.980 601 Y HN 0.522 nan 8.280 nan 0.000 0.530 602 K N 0.240 120.567 120.400 -0.121 0.000 2.097 602 K HA -0.171 4.138 4.320 -0.019 0.000 0.206 602 K C 1.697 178.194 176.600 -0.172 0.000 1.049 602 K CA 1.937 58.110 56.287 -0.190 0.000 0.933 602 K CB -1.142 31.321 32.500 -0.061 0.000 0.717 602 K HN 0.540 nan 8.250 nan 0.000 0.442 603 D N 0.250 120.590 120.400 -0.100 0.000 2.144 603 D HA -0.061 4.568 4.640 -0.019 0.000 0.199 603 D C 2.233 178.416 176.300 -0.196 0.000 0.984 603 D CA 1.529 55.465 54.000 -0.106 0.000 0.834 603 D CB -0.336 40.447 40.800 -0.029 0.000 0.955 603 D HN 0.500 nan 8.370 nan 0.000 0.465 604 A N 0.771 123.446 122.820 -0.241 0.000 1.933 604 A HA -0.130 4.179 4.320 -0.019 0.000 0.218 604 A C 2.359 179.819 177.584 -0.207 0.000 1.175 604 A CA 0.830 52.701 52.037 -0.277 0.000 0.628 604 A CB -0.665 18.220 19.000 -0.192 0.000 0.814 604 A HN 0.178 nan 8.150 nan 0.000 0.444 605 I N -0.929 119.483 120.570 -0.264 0.000 2.315 605 I HA -0.232 3.927 4.170 -0.019 0.000 0.248 605 I C 2.708 178.745 176.117 -0.132 0.000 1.117 605 I CA 1.063 62.243 61.300 -0.200 0.000 1.404 605 I CB -0.273 37.567 38.000 -0.265 0.000 1.071 605 I HN 0.256 nan 8.210 nan 0.000 0.419 606 R N -0.111 120.310 120.500 -0.133 0.000 2.096 606 R HA -0.194 4.135 4.340 -0.019 0.000 0.235 606 R C 2.263 178.531 176.300 -0.053 0.000 1.127 606 R CA 1.459 57.505 56.100 -0.091 0.000 0.968 606 R CB -0.415 29.822 30.300 -0.105 0.000 0.861 606 R HN 0.267 nan 8.270 nan 0.000 0.440 607 M N 1.054 120.596 119.600 -0.096 0.000 2.108 607 M HA -0.176 4.293 4.480 -0.019 0.000 0.261 607 M C 1.956 178.205 176.300 -0.085 0.000 1.066 607 M CA 1.708 56.959 55.300 -0.082 0.000 1.107 607 M CB -0.160 32.306 32.600 -0.223 0.000 1.356 607 M HN -0.066 nan 8.290 nan 0.000 0.406 608 R N -0.646 119.786 120.500 -0.113 0.000 2.096 608 R HA -0.168 4.161 4.340 -0.019 0.000 0.240 608 R C 2.254 178.487 176.300 -0.113 0.000 1.139 608 R CA 1.836 57.858 56.100 -0.130 0.000 0.952 608 R CB -0.476 29.762 30.300 -0.104 0.000 0.854 608 R HN 0.435 nan 8.270 nan 0.000 0.436 609 R N -0.438 120.034 120.500 -0.045 0.000 2.090 609 R HA -0.092 4.237 4.340 -0.019 0.000 0.228 609 R C 2.146 178.499 176.300 0.089 0.000 1.110 609 R CA 0.888 56.989 56.100 0.002 0.000 0.973 609 R CB -0.576 29.729 30.300 0.009 0.000 0.869 609 R HN 0.211 nan 8.270 nan 0.000 0.440 610 F N 1.933 121.843 119.950 -0.066 0.000 2.075 610 F HA -0.093 4.423 4.527 -0.018 0.000 0.297 610 F C 2.151 177.958 175.800 0.012 0.000 1.113 610 F CA 1.011 59.001 58.000 -0.018 0.000 1.218 610 F CB -0.438 38.524 39.000 -0.063 0.000 0.984 610 F HN -0.173 nan 8.300 nan 0.000 0.472 611 I N 0.059 120.481 120.570 -0.246 0.000 2.202 611 I HA -0.289 3.869 4.170 -0.019 0.000 0.242 611 I C 2.684 178.676 176.117 -0.208 0.000 1.091 611 I CA 1.137 62.265 61.300 -0.287 0.000 1.368 611 I CB -1.005 36.843 38.000 -0.253 0.000 1.058 611 I HN 0.211 nan 8.210 nan 0.000 0.410 612 A N 0.481 123.199 122.820 -0.169 0.000 1.903 612 A HA -0.361 3.948 4.320 -0.019 0.000 0.219 612 A C 2.190 179.842 177.584 0.114 0.000 1.191 612 A CA 2.548 54.554 52.037 -0.052 0.000 0.638 612 A CB -1.168 17.733 19.000 -0.166 0.000 0.823 612 A HN 0.586 nan 8.150 nan 0.000 0.451 613 H N -0.096 118.956 119.070 -0.029 0.000 2.352 613 H HA -0.041 4.502 4.556 -0.022 0.000 0.299 613 H C 1.717 176.992 175.328 -0.088 0.000 1.097 613 H CA 2.002 58.036 56.048 -0.024 0.000 1.311 613 H CB -0.325 29.448 29.762 0.018 0.000 1.377 613 H HN 0.384 nan 8.280 nan 0.000 0.504 614 L N -0.371 120.647 121.223 -0.342 0.000 2.046 614 L HA -0.154 4.175 4.340 -0.019 0.000 0.208 614 L C 2.526 179.279 176.870 -0.196 0.000 1.077 614 L CA 1.341 55.985 54.840 -0.327 0.000 0.747 614 L CB -0.407 41.447 42.059 -0.342 0.000 0.896 614 L HN 0.337 nan 8.230 nan 0.000 0.432 615 I N -0.208 120.140 120.570 -0.370 0.000 2.179 615 I HA -0.311 3.848 4.170 -0.019 0.000 0.242 615 I C 2.399 178.356 176.117 -0.268 0.000 1.088 615 I CA 1.387 62.383 61.300 -0.506 0.000 1.357 615 I CB -0.257 37.439 38.000 -0.507 0.000 1.051 615 I HN 0.194 nan 8.210 nan 0.000 0.409 616 L N 0.249 121.342 121.223 -0.218 0.000 2.191 616 L HA -0.160 4.169 4.340 -0.019 0.000 0.212 616 L C 2.421 179.184 176.870 -0.178 0.000 1.103 616 L CA 1.698 56.414 54.840 -0.206 0.000 0.769 616 L CB -0.994 40.980 42.059 -0.141 0.000 0.908 616 L HN 0.441 nan 8.230 nan 0.000 0.438 617 T N -5.011 109.403 114.554 -0.233 0.000 3.129 617 T HA 0.004 4.342 4.350 -0.019 0.000 0.251 617 T C 0.587 175.225 174.700 -0.103 0.000 1.117 617 T CA 0.076 62.061 62.100 -0.192 0.000 1.034 617 T CB -0.201 68.468 68.868 -0.331 0.000 0.968 617 T HN 0.235 nan 8.240 nan 0.000 0.526 618 D N 0.880 121.232 120.400 -0.080 0.000 2.737 618 D HA -0.189 4.440 4.640 -0.019 0.000 0.238 618 D C 1.002 177.327 176.300 0.041 0.000 1.157 618 D CA 0.577 54.573 54.000 -0.005 0.000 0.694 618 D CB -1.268 39.521 40.800 -0.018 0.000 1.021 618 D HN 0.568 nan 8.370 nan 0.000 0.420 619 A N 0.294 123.165 122.820 0.085 0.000 2.121 619 A HA 0.012 4.321 4.320 -0.019 0.000 0.218 619 A C 2.104 179.764 177.584 0.126 0.000 1.154 619 A CA 0.824 52.922 52.037 0.100 0.000 0.679 619 A CB -0.108 18.943 19.000 0.084 0.000 0.795 619 A HN 0.530 nan 8.150 nan 0.000 0.458 620 L N 0.443 121.735 121.223 0.115 0.000 2.645 620 L HA 0.049 4.378 4.340 -0.019 0.000 0.234 620 L C 0.658 177.541 176.870 0.022 0.000 1.165 620 L CA -0.019 54.848 54.840 0.045 0.000 0.944 620 L CB -0.827 41.250 42.059 0.030 0.000 1.149 620 L HN 0.530 nan 8.230 nan 0.000 0.446 621 K N 0.000 120.418 120.400 0.029 0.000 2.780 621 K HA 0.000 4.309 4.320 -0.019 0.000 0.191 621 K CA 0.000 56.296 56.287 0.015 0.000 0.838 621 K CB 0.000 32.502 32.500 0.004 0.000 1.064 621 K HN 0.000 nan 8.250 nan 0.000 0.543