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 2v36_1_D DATA FIRST_RESID 403 DATA SEQUENCE TTHFTVADRW GNVVSYTTTI EQLFGTGIMV PDYGVILNNE LTDFDAIPGG DATA SEQUENCE ANEVQPNKRP LSSMTPTILF KDDKPVLTVG SPGGATIISS VLQTILYHIE DATA SEQUENCE YGMELKAAVE EPRIYTNSMS SYRYEDGVPK DVLSKLNGMG HKFGTSPVDI DATA SEQUENCE GNVQSISIDH ENGTFKGVAD SSRNGAAIGI NLK 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 403 T HA 0.000 nan 4.350 nan 0.000 0.228 403 T C 0.000 174.679 174.700 -0.034 0.000 1.109 403 T CA 0.000 62.074 62.100 -0.043 0.000 1.349 403 T CB 0.000 68.850 68.868 -0.031 0.000 0.612 404 T N 0.907 115.454 114.554 -0.012 0.000 2.894 404 T HA 0.551 4.900 4.350 -0.002 0.000 0.309 404 T C -2.112 172.629 174.700 0.068 0.000 1.208 404 T CA -0.571 61.542 62.100 0.021 0.000 1.016 404 T CB 1.437 70.307 68.868 0.003 0.000 1.192 404 T HN 0.689 nan 8.240 nan 0.000 0.491 405 H N 3.458 122.533 119.070 0.009 0.000 2.529 405 H HA 0.647 5.202 4.556 -0.002 0.000 0.348 405 H C -1.399 173.977 175.328 0.080 0.000 1.079 405 H CA -0.576 55.462 56.048 -0.016 0.000 1.198 405 H CB 1.035 30.781 29.762 -0.027 0.000 1.521 405 H HN 0.597 nan 8.280 nan 0.000 0.514 406 F N 1.247 120.825 119.950 -0.620 0.000 2.650 406 F HA 0.625 5.151 4.527 -0.002 0.000 0.320 406 F C -1.124 174.446 175.800 -0.383 0.000 1.091 406 F CA -0.917 56.868 58.000 -0.359 0.000 0.962 406 F CB 2.095 40.969 39.000 -0.210 0.000 1.363 406 F HN 0.378 nan 8.300 nan 0.000 0.482 407 T N 0.910 115.502 114.554 0.063 0.000 2.932 407 T HA 0.720 5.069 4.350 -0.002 0.000 0.318 407 T C -2.220 172.541 174.700 0.102 0.000 1.265 407 T CA -0.470 61.644 62.100 0.022 0.000 1.036 407 T CB 1.661 70.557 68.868 0.046 0.000 1.209 407 T HN 0.826 nan 8.240 nan 0.000 0.484 408 V N 2.169 122.125 119.914 0.070 0.000 2.888 408 V HA 0.933 5.052 4.120 -0.002 0.000 0.309 408 V C -0.427 175.658 176.094 -0.014 0.000 1.114 408 V CA -0.843 61.475 62.300 0.030 0.000 0.940 408 V CB 1.733 33.599 31.823 0.072 0.000 1.021 408 V HN 1.253 nan 8.190 nan 0.000 0.426 409 A N 2.745 125.495 122.820 -0.117 0.000 2.422 409 A HA 0.926 5.245 4.320 -0.002 0.000 0.302 409 A C -1.187 176.175 177.584 -0.370 0.000 1.041 409 A CA -0.521 51.420 52.037 -0.161 0.000 0.708 409 A CB 1.698 20.637 19.000 -0.101 0.000 1.257 409 A HN 0.975 nan 8.150 nan 0.000 0.414 410 D N -0.065 120.214 120.400 -0.202 0.000 2.525 410 D HA 0.355 4.994 4.640 -0.002 0.000 0.249 410 D C 0.919 177.088 176.300 -0.218 0.000 1.072 410 D CA -0.729 53.128 54.000 -0.238 0.000 1.067 410 D CB 0.670 41.473 40.800 0.005 0.000 1.282 410 D HN 0.493 nan 8.370 nan 0.000 0.587 411 R N -0.686 119.550 120.500 -0.440 0.000 2.280 411 R HA 0.033 4.372 4.340 -0.002 0.000 0.207 411 R C 0.147 176.193 176.300 -0.424 0.000 1.043 411 R CA 0.397 56.224 56.100 -0.456 0.000 1.006 411 R CB -0.180 29.660 30.300 -0.767 0.000 0.885 411 R HN 0.457 nan 8.270 nan 0.000 0.467 412 W N 0.566 121.922 121.300 0.093 0.000 3.239 412 W HA 0.368 5.027 4.660 -0.002 0.000 0.368 412 W C 0.592 177.173 176.519 0.104 0.000 1.154 412 W CA 0.095 57.491 57.345 0.085 0.000 1.860 412 W CB 0.714 30.206 29.460 0.055 0.000 1.094 412 W HN 0.487 nan 8.180 nan 0.000 0.643 413 G N 1.326 110.290 108.800 0.272 0.000 2.176 413 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.253 413 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.253 413 G C 0.290 175.324 174.900 0.223 0.000 0.979 413 G CA -0.305 44.947 45.100 0.254 0.000 0.641 413 G HN 0.165 nan 8.290 nan 0.000 0.530 414 N N 0.175 119.008 118.700 0.221 0.000 2.492 414 N HA 0.420 5.160 4.740 -0.002 0.000 0.260 414 N C -0.195 175.392 175.510 0.129 0.000 1.215 414 N CA 0.547 53.698 53.050 0.167 0.000 0.923 414 N CB 1.924 40.511 38.487 0.167 0.000 1.092 414 N HN 0.213 nan 8.380 nan 0.000 0.448 415 V N 1.913 121.889 119.914 0.103 0.000 2.623 415 V HA 0.323 4.442 4.120 -0.002 0.000 0.304 415 V C -0.243 175.883 176.094 0.052 0.000 1.054 415 V CA -0.824 61.519 62.300 0.071 0.000 0.882 415 V CB 2.221 34.077 31.823 0.056 0.000 1.002 415 V HN 0.294 nan 8.190 nan 0.000 0.424 416 V N 3.037 122.974 119.914 0.038 0.000 2.495 416 V HA 0.658 4.777 4.120 -0.002 0.000 0.298 416 V C -0.065 176.024 176.094 -0.008 0.000 1.031 416 V CA -0.326 61.982 62.300 0.013 0.000 0.871 416 V CB 2.013 33.855 31.823 0.032 0.000 0.988 416 V HN 0.850 nan 8.190 nan 0.000 0.432 417 S N 4.266 119.954 115.700 -0.019 0.000 2.659 417 S HA 0.660 5.129 4.470 -0.002 0.000 0.312 417 S C -1.689 172.888 174.600 -0.037 0.000 1.114 417 S CA -0.418 57.785 58.200 0.005 0.000 1.063 417 S CB 0.637 63.917 63.200 0.134 0.000 0.996 417 S HN 0.621 nan 8.310 nan 0.000 0.478 418 Y N 3.917 123.878 120.300 -0.564 0.000 2.322 418 Y HA 0.480 5.029 4.550 -0.002 0.000 0.324 418 Y C -0.726 174.799 175.900 -0.625 0.000 1.027 418 Y CA -0.942 56.789 58.100 -0.615 0.000 1.179 418 Y CB 1.376 39.284 38.460 -0.920 0.000 1.136 418 Y HN 0.559 nan 8.280 nan 0.000 0.449 419 T N 4.248 118.889 114.554 0.146 0.000 2.824 419 T HA 0.591 4.940 4.350 -0.002 0.000 0.280 419 T C -0.385 174.343 174.700 0.047 0.000 0.995 419 T CA -0.472 61.703 62.100 0.124 0.000 1.009 419 T CB 1.713 70.719 68.868 0.230 0.000 0.955 419 T HN 0.617 nan 8.240 nan 0.000 0.452 420 T N 1.177 115.692 114.554 -0.065 0.000 2.894 420 T HA 0.706 5.055 4.350 -0.002 0.000 0.309 420 T C -1.303 173.370 174.700 -0.045 0.000 1.208 420 T CA -0.381 61.676 62.100 -0.072 0.000 1.016 420 T CB 2.139 70.835 68.868 -0.287 0.000 1.192 420 T HN 0.727 nan 8.240 nan 0.000 0.491 421 T N 1.644 116.183 114.554 -0.025 0.000 2.786 421 T HA 0.519 4.868 4.350 -0.002 0.000 0.316 421 T C -0.289 174.397 174.700 -0.022 0.000 1.503 421 T CA -0.409 61.674 62.100 -0.029 0.000 1.019 421 T CB 0.939 69.793 68.868 -0.024 0.000 1.415 421 T HN 0.717 nan 8.240 nan 0.000 0.496 422 I N 0.162 120.715 120.570 -0.028 0.000 3.947 422 I HA 0.559 4.728 4.170 -0.002 0.000 0.327 422 I C 0.720 176.830 176.117 -0.012 0.000 1.519 422 I CA -0.390 60.902 61.300 -0.013 0.000 1.122 422 I CB 0.315 38.313 38.000 -0.004 0.000 1.146 422 I HN 0.618 nan 8.210 nan 0.000 0.442 423 E N 1.486 121.672 120.200 -0.023 0.000 2.761 423 E HA -0.190 4.159 4.350 -0.002 0.000 0.336 423 E C -0.295 176.291 176.600 -0.022 0.000 1.352 423 E CA 1.358 57.745 56.400 -0.022 0.000 1.145 423 E CB -0.985 28.706 29.700 -0.015 0.000 1.750 423 E HN 0.521 nan 8.360 nan 0.000 0.556 424 Q N 0.924 120.721 119.800 -0.005 0.000 2.524 424 Q HA 0.223 4.562 4.340 -0.002 0.000 0.246 424 Q C 0.110 176.101 176.000 -0.016 0.000 1.063 424 Q CA -0.087 55.716 55.803 0.001 0.000 0.945 424 Q CB -0.084 28.674 28.738 0.032 0.000 1.292 424 Q HN 0.347 nan 8.270 nan 0.000 0.518 425 L N 1.982 123.186 121.223 -0.032 0.000 2.584 425 L HA -0.108 4.231 4.340 -0.002 0.000 0.272 425 L C 0.467 177.346 176.870 0.015 0.000 1.195 425 L CA 0.978 55.747 54.840 -0.119 0.000 0.920 425 L CB -0.853 41.135 42.059 -0.118 0.000 1.173 425 L HN 0.581 nan 8.230 nan 0.000 0.489 426 F N 1.233 121.180 119.950 -0.005 0.000 3.006 426 F HA -0.237 4.288 4.527 -0.002 0.000 0.289 426 F C 1.604 177.405 175.800 0.001 0.000 0.772 426 F CA 1.097 59.096 58.000 -0.002 0.000 1.162 426 F CB -2.177 36.823 39.000 -0.001 0.000 1.382 426 F HN 0.876 nan 8.300 nan 0.000 0.406 427 G N 0.506 109.376 108.800 0.117 0.000 2.611 427 G HA2 -0.420 3.539 3.960 -0.002 0.000 0.301 427 G HA3 -0.420 3.539 3.960 -0.002 0.000 0.301 427 G C 1.020 175.973 174.900 0.087 0.000 1.233 427 G CA 1.676 46.824 45.100 0.079 0.000 0.993 427 G HN 1.164 nan 8.290 nan 0.000 0.553 428 T N -1.002 113.595 114.554 0.071 0.000 3.035 428 T HA 0.344 4.693 4.350 -0.002 0.000 0.268 428 T C 2.718 177.454 174.700 0.061 0.000 1.109 428 T CA 1.966 64.101 62.100 0.059 0.000 1.119 428 T CB -0.177 68.719 68.868 0.046 0.000 0.900 428 T HN 2.792 nan 8.240 nan 0.000 0.503 429 G N 1.378 110.229 108.800 0.084 0.000 2.199 429 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.254 429 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.254 429 G C 0.086 175.000 174.900 0.023 0.000 0.982 429 G CA -0.006 45.123 45.100 0.048 0.000 0.632 429 G HN 0.664 nan 8.290 nan 0.000 0.529 430 I N 1.560 122.153 120.570 0.037 0.000 2.517 430 I HA 0.396 4.565 4.170 -0.002 0.000 0.285 430 I C 0.736 176.878 176.117 0.040 0.000 1.106 430 I CA 0.163 61.481 61.300 0.031 0.000 1.402 430 I CB 1.169 39.189 38.000 0.032 0.000 1.399 430 I HN 0.305 nan 8.210 nan 0.000 0.535 431 M N 7.041 126.662 119.600 0.034 0.000 2.364 431 M HA 0.403 4.882 4.480 -0.002 0.000 0.334 431 M C -0.938 175.397 176.300 0.057 0.000 1.107 431 M CA -0.774 54.554 55.300 0.047 0.000 0.988 431 M CB 1.600 34.221 32.600 0.035 0.000 1.673 431 M HN 0.238 nan 8.290 nan 0.000 0.441 432 V N 7.651 127.612 119.914 0.078 0.000 2.425 432 V HA 0.166 4.285 4.120 -0.002 0.000 0.276 432 V C -1.921 174.263 176.094 0.149 0.000 1.017 432 V CA -0.995 61.369 62.300 0.107 0.000 1.062 432 V CB -0.418 31.469 31.823 0.106 0.000 0.997 432 V HN 0.697 nan 8.190 nan 0.000 0.476 433 P HA 0.129 nan 4.420 nan 0.000 0.267 433 P C 0.059 177.404 177.300 0.075 0.000 1.205 433 P CA 0.283 63.430 63.100 0.078 0.000 0.765 433 P CB 0.496 32.227 31.700 0.052 0.000 0.828 434 D N 0.726 121.106 120.400 -0.033 0.000 2.911 434 D HA -0.217 4.422 4.640 -0.002 0.000 0.199 434 D C 0.066 176.109 176.300 -0.427 0.000 1.041 434 D CA 1.366 55.236 54.000 -0.216 0.000 1.013 434 D CB -1.529 39.102 40.800 -0.281 0.000 1.093 434 D HN 0.533 nan 8.370 nan 0.000 0.431 435 Y N -0.615 119.688 120.300 0.006 0.000 2.499 435 Y HA 0.377 4.926 4.550 -0.002 0.000 0.253 435 Y C 2.017 177.923 175.900 0.010 0.000 1.105 435 Y CA 0.467 58.572 58.100 0.008 0.000 1.240 435 Y CB 1.044 39.509 38.460 0.009 0.000 1.289 435 Y HN 0.106 nan 8.280 nan 0.000 0.534 436 G N 0.849 109.722 108.800 0.122 0.000 2.175 436 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.265 436 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.265 436 G C -0.096 174.856 174.900 0.086 0.000 0.979 436 G CA 0.474 45.621 45.100 0.079 0.000 0.663 436 G HN 0.130 nan 8.290 nan 0.000 0.533 437 V N 1.723 121.699 119.914 0.103 0.000 2.406 437 V HA 0.449 4.568 4.120 -0.002 0.000 0.272 437 V C 1.003 177.140 176.094 0.072 0.000 1.043 437 V CA -0.521 61.826 62.300 0.078 0.000 0.915 437 V CB 1.325 33.187 31.823 0.064 0.000 0.988 437 V HN 0.314 nan 8.190 nan 0.000 0.466 438 I N 6.099 126.714 120.570 0.075 0.000 2.416 438 I HA 0.236 4.405 4.170 -0.002 0.000 0.288 438 I C -0.010 176.147 176.117 0.067 0.000 1.051 438 I CA 0.024 61.376 61.300 0.086 0.000 1.375 438 I CB 0.718 38.798 38.000 0.133 0.000 1.407 438 I HN 0.372 nan 8.210 nan 0.000 0.516 439 L N 6.333 127.592 121.223 0.061 0.000 2.292 439 L HA 0.281 4.620 4.340 -0.002 0.000 0.284 439 L C 0.265 177.163 176.870 0.046 0.000 1.065 439 L CA -0.808 54.059 54.840 0.046 0.000 0.806 439 L CB 0.837 42.919 42.059 0.039 0.000 1.175 439 L HN 0.683 nan 8.230 nan 0.000 0.431 440 N N 1.147 119.868 118.700 0.033 0.000 2.381 440 N HA -0.063 4.676 4.740 -0.002 0.000 0.241 440 N C 0.021 175.548 175.510 0.029 0.000 1.279 440 N CA -0.303 52.763 53.050 0.026 0.000 0.896 440 N CB 0.219 38.713 38.487 0.012 0.000 1.118 440 N HN 0.683 nan 8.380 nan 0.000 0.438 441 N N -1.220 117.495 118.700 0.025 0.000 2.380 441 N HA 0.100 4.839 4.740 -0.002 0.000 0.255 441 N C 0.200 175.718 175.510 0.013 0.000 1.158 441 N CA -0.470 52.596 53.050 0.027 0.000 0.878 441 N CB 0.707 39.214 38.487 0.033 0.000 1.138 441 N HN 0.613 nan 8.380 nan 0.000 0.509 442 E N 0.286 120.483 120.200 -0.004 0.000 2.160 442 E HA -0.068 4.281 4.350 -0.002 0.000 0.195 442 E C 1.181 177.739 176.600 -0.071 0.000 0.991 442 E CA 0.781 57.156 56.400 -0.042 0.000 0.810 442 E CB -0.034 29.633 29.700 -0.055 0.000 0.742 442 E HN 0.353 nan 8.360 nan 0.000 0.466 443 L N 0.323 121.541 121.223 -0.008 0.000 2.265 443 L HA -0.104 4.235 4.340 -0.002 0.000 0.215 443 L C 2.258 179.202 176.870 0.123 0.000 1.117 443 L CA 1.972 56.852 54.840 0.067 0.000 0.782 443 L CB -1.538 40.640 42.059 0.199 0.000 0.914 443 L HN 0.304 nan 8.230 nan 0.000 0.441 444 T N -5.191 109.403 114.554 0.068 0.000 3.098 444 T HA -0.108 4.241 4.350 -0.002 0.000 0.266 444 T C 1.371 176.101 174.700 0.050 0.000 1.145 444 T CA 0.727 62.872 62.100 0.075 0.000 1.092 444 T CB -0.270 68.629 68.868 0.052 0.000 0.908 444 T HN 0.138 nan 8.240 nan 0.000 0.526 445 D N 0.274 120.661 120.400 -0.021 0.000 2.348 445 D HA 0.187 4.826 4.640 -0.002 0.000 0.216 445 D C 0.120 176.398 176.300 -0.036 0.000 0.970 445 D CA -0.032 53.932 54.000 -0.059 0.000 0.889 445 D CB -0.300 40.419 40.800 -0.135 0.000 0.912 445 D HN 0.366 nan 8.370 nan 0.000 0.524 446 F N 1.518 121.475 119.950 0.012 0.000 2.490 446 F HA 0.066 4.594 4.527 0.003 0.000 0.336 446 F C 1.201 177.008 175.800 0.011 0.000 1.178 446 F CA -0.573 57.434 58.000 0.011 0.000 1.301 446 F CB 0.309 39.316 39.000 0.010 0.000 1.175 446 F HN -0.244 nan 8.300 nan 0.000 0.593 447 D N 1.288 121.841 120.400 0.255 0.000 2.458 447 D HA 0.146 4.785 4.640 -0.002 0.000 0.243 447 D C 0.843 177.201 176.300 0.096 0.000 1.146 447 D CA 0.370 54.447 54.000 0.127 0.000 0.877 447 D CB 1.151 42.002 40.800 0.085 0.000 1.176 447 D HN 0.599 nan 8.370 nan 0.000 0.461 448 A N 3.664 126.527 122.820 0.071 0.000 1.933 448 A HA -0.086 4.233 4.320 -0.002 0.000 0.218 448 A C 1.156 178.752 177.584 0.020 0.000 1.175 448 A CA 0.799 52.864 52.037 0.046 0.000 0.628 448 A CB -0.138 18.887 19.000 0.041 0.000 0.814 448 A HN 0.622 nan 8.150 nan 0.000 0.444 449 I N 1.632 122.214 120.570 0.019 0.000 2.330 449 I HA 0.281 4.450 4.170 -0.002 0.000 0.289 449 I C -2.158 173.958 176.117 -0.002 0.000 1.001 449 I CA -2.170 59.133 61.300 0.005 0.000 1.193 449 I CB 1.743 39.749 38.000 0.009 0.000 1.345 449 I HN 0.157 nan 8.210 nan 0.000 0.461 450 P HA 0.450 nan 4.420 nan 0.000 0.279 450 P C 0.532 177.821 177.300 -0.019 0.000 1.276 450 P CA -0.116 62.963 63.100 -0.034 0.000 0.801 450 P CB 1.478 33.148 31.700 -0.052 0.000 1.127 451 G N -1.790 106.998 108.800 -0.020 0.000 2.541 451 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.201 451 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.201 451 G C 0.470 175.368 174.900 -0.002 0.000 1.026 451 G CA 0.021 45.114 45.100 -0.011 0.000 0.687 451 G HN 0.883 nan 8.290 nan 0.000 0.492 452 G N -0.155 108.649 108.800 0.005 0.000 2.557 452 G HA2 0.658 4.617 3.960 -0.002 0.000 0.292 452 G HA3 0.658 4.617 3.960 -0.002 0.000 0.292 452 G C 1.381 176.297 174.900 0.025 0.000 1.237 452 G CA 0.886 45.997 45.100 0.017 0.000 0.978 452 G HN 1.244 nan 8.290 nan 0.000 0.498 453 A N -0.532 122.309 122.820 0.034 0.000 1.948 453 A HA -0.141 4.178 4.320 -0.002 0.000 0.220 453 A C 1.835 179.466 177.584 0.078 0.000 1.177 453 A CA 1.724 53.788 52.037 0.045 0.000 0.636 453 A CB -0.372 18.652 19.000 0.040 0.000 0.815 453 A HN 0.680 nan 8.150 nan 0.000 0.449 454 N N 0.298 119.058 118.700 0.099 0.000 2.321 454 N HA 0.038 4.777 4.740 -0.002 0.000 0.242 454 N C -0.254 175.390 175.510 0.223 0.000 1.141 454 N CA -0.064 53.098 53.050 0.187 0.000 0.864 454 N CB 0.131 38.708 38.487 0.150 0.000 1.100 454 N HN 0.763 nan 8.380 nan 0.000 0.510 455 E N -0.218 120.024 120.200 0.070 0.000 2.404 455 E HA 0.075 4.424 4.350 -0.002 0.000 0.261 455 E C -0.151 176.209 176.600 -0.400 0.000 1.074 455 E CA -0.514 55.845 56.400 -0.070 0.000 0.917 455 E CB 1.115 30.767 29.700 -0.081 0.000 0.965 455 E HN -0.173 nan 8.360 nan 0.000 0.433 456 V N 2.612 122.118 119.914 -0.681 0.000 2.599 456 V HA -0.008 4.111 4.120 -0.002 0.000 0.300 456 V C 0.234 175.923 176.094 -0.676 0.000 1.034 456 V CA 0.338 61.869 62.300 -1.282 0.000 1.115 456 V CB 0.453 31.859 31.823 -0.696 0.000 0.934 456 V HN 0.641 nan 8.190 nan 0.000 0.485 457 Q N 4.738 124.168 119.800 -0.618 0.000 2.389 457 Q HA 0.446 4.785 4.340 -0.002 0.000 0.277 457 Q C -2.650 173.274 176.000 -0.128 0.000 1.082 457 Q CA -1.926 53.732 55.803 -0.242 0.000 0.810 457 Q CB 2.329 30.993 28.738 -0.123 0.000 1.374 457 Q HN 0.453 nan 8.270 nan 0.000 0.422 458 P HA -0.017 nan 4.420 nan 0.000 0.265 458 P C 0.262 177.577 177.300 0.024 0.000 1.193 458 P CA 0.354 63.449 63.100 -0.010 0.000 0.765 458 P CB 0.498 32.191 31.700 -0.012 0.000 0.823 459 N N -0.641 118.091 118.700 0.053 0.000 2.815 459 N HA -0.215 4.524 4.740 -0.002 0.000 0.247 459 N C -0.060 175.507 175.510 0.096 0.000 1.030 459 N CA 1.501 54.589 53.050 0.064 0.000 0.881 459 N CB -1.110 37.400 38.487 0.039 0.000 1.134 459 N HN 0.579 nan 8.380 nan 0.000 0.582 460 K N 0.501 120.993 120.400 0.153 0.000 2.118 460 K HA 0.363 4.682 4.320 -0.002 0.000 0.264 460 K C -0.374 176.418 176.600 0.320 0.000 1.000 460 K CA -0.534 55.894 56.287 0.234 0.000 0.929 460 K CB 0.577 33.234 32.500 0.261 0.000 1.021 460 K HN 0.139 nan 8.250 nan 0.000 0.463 461 R N 3.161 123.767 120.500 0.176 0.000 2.312 461 R HA 0.299 4.638 4.340 -0.002 0.000 0.311 461 R C -2.216 173.916 176.300 -0.279 0.000 1.004 461 R CA -1.919 54.169 56.100 -0.020 0.000 0.902 461 R CB 0.974 31.256 30.300 -0.030 0.000 1.073 461 R HN 0.516 nan 8.270 nan 0.000 0.457 462 P HA -0.026 nan 4.420 nan 0.000 0.271 462 P C -0.509 176.537 177.300 -0.423 0.000 1.216 462 P CA -0.515 61.865 63.100 -1.201 0.000 0.771 462 P CB 0.701 31.629 31.700 -1.287 0.000 0.864 463 L N 2.572 123.649 121.223 -0.242 0.000 2.540 463 L HA 0.095 4.434 4.340 -0.002 0.000 0.276 463 L C 0.501 177.311 176.870 -0.100 0.000 1.212 463 L CA 0.970 55.751 54.840 -0.099 0.000 0.893 463 L CB -0.116 41.928 42.059 -0.025 0.000 1.138 463 L HN 0.412 nan 8.230 nan 0.000 0.491 464 S N 1.644 117.304 115.700 -0.067 0.000 2.501 464 S HA 0.490 4.959 4.470 -0.002 0.000 0.301 464 S C 0.752 175.336 174.600 -0.027 0.000 1.096 464 S CA -0.121 58.049 58.200 -0.051 0.000 1.063 464 S CB 1.359 64.533 63.200 -0.043 0.000 1.042 464 S HN 0.788 nan 8.310 nan 0.000 0.494 465 S N 3.991 119.678 115.700 -0.023 0.000 2.575 465 S HA 0.275 4.744 4.470 -0.002 0.000 0.215 465 S C 0.618 175.209 174.600 -0.015 0.000 0.966 465 S CA -0.282 57.910 58.200 -0.014 0.000 0.911 465 S CB -0.486 62.706 63.200 -0.013 0.000 0.780 465 S HN 0.732 nan 8.310 nan 0.000 0.514 466 M N 2.608 122.201 119.600 -0.012 0.000 2.260 466 M HA 0.081 4.561 4.480 -0.002 0.000 0.348 466 M C -0.346 175.955 176.300 0.001 0.000 1.342 466 M CA 0.671 55.971 55.300 -0.001 0.000 1.040 466 M CB 0.132 32.744 32.600 0.020 0.000 1.810 466 M HN 0.084 nan 8.290 nan 0.000 0.453 467 T N 3.363 117.910 114.554 -0.013 0.000 3.732 467 T HA 0.282 4.631 4.350 -0.002 0.000 0.234 467 T C -2.511 172.168 174.700 -0.034 0.000 1.146 467 T CA -1.013 61.076 62.100 -0.019 0.000 1.454 467 T CB -0.048 68.803 68.868 -0.029 0.000 0.910 467 T HN 0.440 nan 8.240 nan 0.000 0.640 468 P HA 0.346 nan 4.420 nan 0.000 0.271 468 P C -0.517 176.812 177.300 0.049 0.000 1.216 468 P CA 0.151 63.293 63.100 0.069 0.000 0.771 468 P CB 0.859 32.674 31.700 0.192 0.000 0.864 469 T N 3.520 118.096 114.554 0.037 0.000 2.909 469 T HA 0.625 4.974 4.350 -0.002 0.000 0.299 469 T C -0.176 174.561 174.700 0.062 0.000 1.073 469 T CA -0.365 61.762 62.100 0.045 0.000 0.999 469 T CB 1.028 69.904 68.868 0.013 0.000 1.098 469 T HN 0.238 nan 8.240 nan 0.000 0.477 470 I N 2.702 123.330 120.570 0.096 0.000 2.499 470 I HA 0.409 4.578 4.170 -0.002 0.000 0.288 470 I C -1.307 174.858 176.117 0.080 0.000 1.048 470 I CA -0.924 60.397 61.300 0.036 0.000 1.062 470 I CB 1.868 39.869 38.000 0.001 0.000 1.238 470 I HN 0.281 nan 8.210 nan 0.000 0.426 471 L N 6.163 127.374 121.223 -0.019 0.000 2.322 471 L HA 0.543 4.882 4.340 -0.002 0.000 0.279 471 L C -0.767 176.052 176.870 -0.084 0.000 1.036 471 L CA 0.121 55.007 54.840 0.076 0.000 0.807 471 L CB 0.929 43.031 42.059 0.072 0.000 1.226 471 L HN 0.287 nan 8.230 nan 0.000 0.433 472 F N 1.592 121.571 119.950 0.049 0.000 2.522 472 F HA 0.647 5.173 4.527 -0.002 0.000 0.324 472 F C -0.022 175.798 175.800 0.034 0.000 1.077 472 F CA -0.897 57.130 58.000 0.046 0.000 0.944 472 F CB 1.956 40.974 39.000 0.028 0.000 1.175 472 F HN 0.213 nan 8.300 nan 0.000 0.468 473 K N 1.686 122.200 120.400 0.191 0.000 2.471 473 K HA 0.319 4.638 4.320 -0.002 0.000 0.252 473 K C -1.297 175.355 176.600 0.088 0.000 0.938 473 K CA -0.513 55.843 56.287 0.114 0.000 0.796 473 K CB 0.842 33.387 32.500 0.075 0.000 1.161 473 K HN 0.538 nan 8.250 nan 0.000 0.425 474 D N 2.372 122.810 120.400 0.063 0.000 2.890 474 D HA -0.217 4.422 4.640 -0.002 0.000 0.226 474 D C -0.937 175.377 176.300 0.024 0.000 1.207 474 D CA 1.734 55.753 54.000 0.031 0.000 0.764 474 D CB -1.264 39.541 40.800 0.008 0.000 0.948 474 D HN 0.783 nan 8.370 nan 0.000 0.404 475 D N 1.497 121.924 120.400 0.046 0.000 2.631 475 D HA 0.272 4.911 4.640 -0.002 0.000 0.227 475 D C 0.582 177.034 176.300 0.253 0.000 1.146 475 D CA -0.403 53.672 54.000 0.125 0.000 1.009 475 D CB 0.189 40.986 40.800 -0.005 0.000 1.057 475 D HN 0.147 nan 8.370 nan 0.000 0.509 476 K N 1.834 122.342 120.400 0.180 0.000 2.138 476 K HA 0.479 4.798 4.320 -0.002 0.000 0.263 476 K C -2.520 174.134 176.600 0.090 0.000 0.965 476 K CA -1.766 54.569 56.287 0.081 0.000 0.868 476 K CB 2.223 34.474 32.500 -0.414 0.000 1.083 476 K HN 0.238 nan 8.250 nan 0.000 0.443 477 P HA -0.050 nan 4.420 nan 0.000 0.267 477 P C 0.301 177.562 177.300 -0.064 0.000 1.209 477 P CA -0.020 62.748 63.100 -0.553 0.000 0.763 477 P CB 0.815 32.220 31.700 -0.492 0.000 0.816 478 V N 1.183 121.023 119.914 -0.124 0.000 3.612 478 V HA 0.372 4.491 4.120 -0.002 0.000 0.268 478 V C 0.405 176.488 176.094 -0.018 0.000 1.365 478 V CA 0.172 62.469 62.300 -0.006 0.000 1.044 478 V CB -0.033 31.820 31.823 0.051 0.000 0.820 478 V HN 0.346 nan 8.190 nan 0.000 0.444 479 L N 1.677 122.868 121.223 -0.053 0.000 2.565 479 L HA 0.750 5.089 4.340 -0.002 0.000 0.261 479 L C -0.562 176.291 176.870 -0.028 0.000 0.932 479 L CA 0.312 55.149 54.840 -0.006 0.000 0.878 479 L CB 2.197 44.292 42.059 0.060 0.000 1.333 479 L HN 0.364 nan 8.230 nan 0.000 0.409 480 T N 1.709 116.264 114.554 0.001 0.000 2.855 480 T HA 0.908 5.257 4.350 -0.002 0.000 0.281 480 T C -0.788 173.933 174.700 0.035 0.000 1.007 480 T CA -0.635 61.482 62.100 0.027 0.000 1.009 480 T CB 1.636 70.543 68.868 0.065 0.000 0.983 480 T HN 0.484 nan 8.240 nan 0.000 0.455 481 V N 1.332 121.255 119.914 0.015 0.000 2.888 481 V HA 0.958 5.077 4.120 -0.002 0.000 0.309 481 V C 0.415 176.354 176.094 -0.259 0.000 1.114 481 V CA -0.432 61.830 62.300 -0.063 0.000 0.940 481 V CB 1.821 33.612 31.823 -0.054 0.000 1.021 481 V HN 1.482 nan 8.190 nan 0.000 0.426 482 G N 1.137 109.588 108.800 -0.582 0.000 2.523 482 G HA2 0.683 4.642 3.960 -0.002 0.000 0.291 482 G HA3 0.683 4.642 3.960 -0.002 0.000 0.291 482 G C -1.485 172.990 174.900 -0.707 0.000 1.450 482 G CA -0.031 44.393 45.100 -1.128 0.000 0.790 482 G HN 0.963 nan 8.290 nan 0.000 0.496 483 S N -0.023 115.438 115.700 -0.399 0.000 2.552 483 S HA 0.819 5.288 4.470 -0.002 0.000 0.272 483 S C -2.931 171.646 174.600 -0.039 0.000 1.150 483 S CA -0.733 57.399 58.200 -0.114 0.000 0.849 483 S CB 2.466 65.610 63.200 -0.094 0.000 1.113 483 S HN 0.579 nan 8.310 nan 0.000 0.458 484 P HA 0.579 nan 4.420 nan 0.000 0.293 484 P C 0.316 177.584 177.300 -0.053 0.000 1.304 484 P CA 0.300 63.388 63.100 -0.021 0.000 0.767 484 P CB 0.625 32.316 31.700 -0.015 0.000 1.247 485 G N -2.659 106.100 108.800 -0.068 0.000 2.161 485 G HA2 0.222 4.181 3.960 -0.002 0.000 0.140 485 G HA3 0.222 4.181 3.960 -0.002 0.000 0.140 485 G C 0.555 175.376 174.900 -0.132 0.000 1.040 485 G CA 0.332 45.370 45.100 -0.104 0.000 0.735 485 G HN 0.860 nan 8.290 nan 0.000 0.496 486 G N 0.394 109.138 108.800 -0.093 0.000 2.622 486 G HA2 0.064 4.023 3.960 -0.002 0.000 0.307 486 G HA3 0.064 4.023 3.960 -0.002 0.000 0.307 486 G C 1.640 176.484 174.900 -0.093 0.000 1.226 486 G CA 2.437 47.486 45.100 -0.085 0.000 0.997 486 G HN 1.893 nan 8.290 nan 0.000 0.551 487 A N -0.876 121.884 122.820 -0.100 0.000 2.067 487 A HA 0.188 4.507 4.320 -0.002 0.000 0.219 487 A C 2.626 180.152 177.584 -0.097 0.000 1.158 487 A CA 3.296 55.311 52.037 -0.037 0.000 0.661 487 A CB -1.015 18.030 19.000 0.076 0.000 0.801 487 A HN 2.190 nan 8.150 nan 0.000 0.452 488 T N -1.972 112.345 114.554 -0.396 0.000 3.072 488 T HA -0.002 4.347 4.350 -0.002 0.000 0.266 488 T C 1.663 176.285 174.700 -0.129 0.000 1.127 488 T CA 1.040 62.861 62.100 -0.464 0.000 1.107 488 T CB -0.696 67.792 68.868 -0.632 0.000 0.910 488 T HN 0.376 nan 8.240 nan 0.000 0.513 489 I N 2.024 122.539 120.570 -0.092 0.000 2.118 489 I HA -0.187 3.982 4.170 -0.002 0.000 0.241 489 I C 2.574 178.674 176.117 -0.028 0.000 1.070 489 I CA 2.093 63.358 61.300 -0.059 0.000 1.327 489 I CB -0.469 37.499 38.000 -0.053 0.000 1.034 489 I HN 0.405 nan 8.210 nan 0.000 0.405 490 I N -1.884 118.687 120.570 0.001 0.000 2.361 490 I HA -0.191 3.978 4.170 -0.002 0.000 0.251 490 I C 2.510 178.642 176.117 0.025 0.000 1.133 490 I CA 1.373 62.679 61.300 0.010 0.000 1.413 490 I CB -0.562 37.451 38.000 0.021 0.000 1.073 490 I HN 0.034 nan 8.210 nan 0.000 0.424 491 S N 1.327 117.067 115.700 0.067 0.000 2.356 491 S HA -0.156 4.313 4.470 -0.002 0.000 0.223 491 S C 2.182 176.811 174.600 0.048 0.000 1.032 491 S CA 1.862 60.116 58.200 0.090 0.000 1.005 491 S CB -0.371 62.954 63.200 0.208 0.000 0.867 491 S HN 0.568 nan 8.310 nan 0.000 0.449 492 S N 1.058 116.774 115.700 0.027 0.000 2.356 492 S HA -0.072 4.397 4.470 -0.002 0.000 0.223 492 S C 2.068 176.664 174.600 -0.007 0.000 1.032 492 S CA 1.199 59.407 58.200 0.013 0.000 1.005 492 S CB -0.434 62.759 63.200 -0.012 0.000 0.867 492 S HN 0.324 nan 8.310 nan 0.000 0.449 493 V N 1.956 121.851 119.914 -0.031 0.000 2.295 493 V HA -0.135 3.984 4.120 -0.002 0.000 0.246 493 V C 2.270 178.344 176.094 -0.033 0.000 1.049 493 V CA 1.584 63.858 62.300 -0.044 0.000 1.024 493 V CB -0.727 31.058 31.823 -0.063 0.000 0.648 493 V HN 0.366 nan 8.190 nan 0.000 0.447 494 L N 0.103 121.309 121.223 -0.029 0.000 2.012 494 L HA -0.239 4.100 4.340 -0.002 0.000 0.210 494 L C 2.467 179.276 176.870 -0.102 0.000 1.073 494 L CA 2.050 56.864 54.840 -0.044 0.000 0.748 494 L CB -0.766 41.276 42.059 -0.029 0.000 0.891 494 L HN 0.341 nan 8.230 nan 0.000 0.431 495 Q N -1.306 118.425 119.800 -0.116 0.000 2.084 495 Q HA -0.180 4.159 4.340 -0.002 0.000 0.202 495 Q C 2.008 177.825 176.000 -0.305 0.000 0.978 495 Q CA 2.214 57.838 55.803 -0.299 0.000 0.844 495 Q CB -0.300 28.381 28.738 -0.096 0.000 0.898 495 Q HN 0.572 nan 8.270 nan 0.000 0.426 496 T N 1.270 115.802 114.554 -0.036 0.000 2.665 496 T HA -0.173 4.176 4.350 -0.002 0.000 0.268 496 T C 1.838 176.576 174.700 0.062 0.000 1.035 496 T CA 1.258 63.396 62.100 0.064 0.000 1.151 496 T CB -0.243 68.651 68.868 0.044 0.000 0.862 496 T HN 0.202 nan 8.240 nan 0.000 0.438 497 I N 0.525 121.103 120.570 0.014 0.000 2.226 497 I HA -0.126 4.043 4.170 -0.002 0.000 0.245 497 I C 2.300 178.439 176.117 0.036 0.000 1.100 497 I CA 1.107 62.437 61.300 0.050 0.000 1.374 497 I CB -0.388 37.626 38.000 0.023 0.000 1.057 497 I HN 0.193 nan 8.210 nan 0.000 0.413 498 L N -0.626 120.551 121.223 -0.077 0.000 2.017 498 L HA -0.253 4.086 4.340 -0.002 0.000 0.208 498 L C 2.691 179.620 176.870 0.098 0.000 1.073 498 L CA 1.608 56.404 54.840 -0.074 0.000 0.745 498 L CB -0.843 41.077 42.059 -0.231 0.000 0.894 498 L HN 0.212 nan 8.230 nan 0.000 0.432 499 Y N -1.400 119.027 120.300 0.211 0.000 2.242 499 Y HA -0.241 4.308 4.550 -0.002 0.000 0.291 499 Y C 2.696 178.733 175.900 0.228 0.000 1.137 499 Y CA 1.260 59.486 58.100 0.209 0.000 1.181 499 Y CB -1.040 37.462 38.460 0.071 0.000 0.989 499 Y HN 0.262 nan 8.280 nan 0.000 0.527 500 H N -0.691 118.508 119.070 0.215 0.000 2.363 500 H HA -0.091 4.464 4.556 -0.002 0.000 0.301 500 H C 1.601 176.996 175.328 0.111 0.000 1.074 500 H CA 1.446 57.577 56.048 0.139 0.000 1.354 500 H CB 0.299 30.116 29.762 0.092 0.000 1.397 500 H HN 0.126 nan 8.280 nan 0.000 0.516 501 I N 0.934 121.529 120.570 0.041 0.000 2.368 501 I HA -0.101 4.068 4.170 -0.002 0.000 0.238 501 I C 2.295 178.399 176.117 -0.022 0.000 1.076 501 I CA 0.842 62.111 61.300 -0.053 0.000 1.397 501 I CB -1.210 36.783 38.000 -0.012 0.000 1.141 501 I HN 0.258 nan 8.210 nan 0.000 0.430 502 E N -0.086 120.120 120.200 0.009 0.000 2.106 502 E HA -0.191 4.158 4.350 -0.002 0.000 0.192 502 E C 1.865 178.386 176.600 -0.133 0.000 0.984 502 E CA 1.275 57.627 56.400 -0.079 0.000 0.806 502 E CB -0.083 29.540 29.700 -0.128 0.000 0.750 502 E HN 0.477 nan 8.360 nan 0.000 0.458 503 Y N -0.392 119.949 120.300 0.068 0.000 2.466 503 Y HA 0.173 4.722 4.550 -0.002 0.000 0.272 503 Y C 1.513 177.444 175.900 0.052 0.000 1.169 503 Y CA 0.408 58.558 58.100 0.084 0.000 1.285 503 Y CB 0.849 39.404 38.460 0.160 0.000 1.078 503 Y HN 0.093 nan 8.280 nan 0.000 0.523 504 G N 0.873 109.754 108.800 0.134 0.000 2.179 504 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.257 504 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.257 504 G C 0.179 175.130 174.900 0.085 0.000 1.010 504 G CA 0.085 45.211 45.100 0.043 0.000 0.736 504 G HN 0.268 nan 8.290 nan 0.000 0.513 505 M N 0.519 120.218 119.600 0.166 0.000 2.238 505 M HA 0.253 4.732 4.480 -0.002 0.000 0.347 505 M C 0.955 177.401 176.300 0.243 0.000 1.173 505 M CA -0.245 55.158 55.300 0.172 0.000 1.147 505 M CB 0.638 33.341 32.600 0.171 0.000 1.547 505 M HN 0.269 nan 8.290 nan 0.000 0.455 506 E N 2.056 122.359 120.200 0.171 0.000 2.437 506 E HA -0.091 4.258 4.350 -0.002 0.000 0.263 506 E C 0.352 177.048 176.600 0.160 0.000 1.030 506 E CA -0.105 56.401 56.400 0.177 0.000 0.934 506 E CB 0.758 30.511 29.700 0.088 0.000 0.943 506 E HN 0.688 nan 8.360 nan 0.000 0.444 507 L N 5.188 126.444 121.223 0.056 0.000 2.012 507 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 507 L C 2.301 179.129 176.870 -0.071 0.000 1.073 507 L CA 2.403 57.131 54.840 -0.188 0.000 0.748 507 L CB -0.679 41.188 42.059 -0.320 0.000 0.891 507 L HN 0.586 nan 8.230 nan 0.000 0.431 508 K N -0.075 120.308 120.400 -0.028 0.000 2.057 508 K HA -0.067 4.252 4.320 -0.002 0.000 0.207 508 K C 2.002 178.600 176.600 -0.004 0.000 1.049 508 K CA 1.650 57.928 56.287 -0.015 0.000 0.931 508 K CB -0.703 31.792 32.500 -0.008 0.000 0.714 508 K HN 0.400 nan 8.250 nan 0.000 0.440 509 A N 0.714 123.538 122.820 0.008 0.000 1.892 509 A HA -0.136 4.183 4.320 -0.002 0.000 0.218 509 A C 2.420 180.006 177.584 0.003 0.000 1.188 509 A CA 2.380 54.416 52.037 -0.000 0.000 0.631 509 A CB -1.254 17.752 19.000 0.009 0.000 0.822 509 A HN 0.462 nan 8.150 nan 0.000 0.447 510 A N -0.740 122.117 122.820 0.061 0.000 1.877 510 A HA -0.030 4.289 4.320 -0.002 0.000 0.216 510 A C 2.243 179.903 177.584 0.126 0.000 1.186 510 A CA 1.873 53.995 52.037 0.142 0.000 0.620 510 A CB -1.007 18.125 19.000 0.219 0.000 0.822 510 A HN 0.441 nan 8.150 nan 0.000 0.443 511 V N 0.300 120.247 119.914 0.054 0.000 2.407 511 V HA -0.180 3.939 4.120 -0.002 0.000 0.248 511 V C 2.306 178.420 176.094 0.033 0.000 1.055 511 V CA 2.074 64.398 62.300 0.041 0.000 1.049 511 V CB -0.610 31.217 31.823 0.006 0.000 0.662 511 V HN 0.525 nan 8.190 nan 0.000 0.455 512 E N -0.218 119.984 120.200 0.004 0.000 2.435 512 E HA -0.010 4.339 4.350 -0.002 0.000 0.195 512 E C 0.967 177.539 176.600 -0.047 0.000 1.029 512 E CA -0.086 56.304 56.400 -0.016 0.000 0.865 512 E CB -0.083 29.603 29.700 -0.024 0.000 0.833 512 E HN 0.627 nan 8.360 nan 0.000 0.510 513 E N 2.483 122.629 120.200 -0.090 0.000 2.480 513 E HA -0.000 4.349 4.350 -0.002 0.000 0.258 513 E C -2.448 174.072 176.600 -0.134 0.000 0.984 513 E CA -1.884 54.373 56.400 -0.238 0.000 0.930 513 E CB 0.455 29.785 29.700 -0.617 0.000 0.936 513 E HN -0.184 nan 8.360 nan 0.000 0.466 514 P HA -0.048 nan 4.420 nan 0.000 0.261 514 P C -0.754 176.574 177.300 0.046 0.000 1.173 514 P CA 0.645 63.731 63.100 -0.023 0.000 0.760 514 P CB 0.463 32.145 31.700 -0.029 0.000 0.783 515 R N 2.852 123.416 120.500 0.106 0.000 2.674 515 R HA 0.730 5.069 4.340 -0.002 0.000 0.266 515 R C 0.348 176.763 176.300 0.191 0.000 1.016 515 R CA -0.991 55.212 56.100 0.170 0.000 1.062 515 R CB 1.176 31.568 30.300 0.153 0.000 1.142 515 R HN 0.496 nan 8.270 nan 0.000 0.517 516 I N -1.928 118.778 120.570 0.226 0.000 3.002 516 I HA 0.615 4.784 4.170 -0.002 0.000 0.310 516 I C -1.379 174.934 176.117 0.328 0.000 1.087 516 I CA -1.172 60.317 61.300 0.315 0.000 1.017 516 I CB 2.260 40.459 38.000 0.332 0.000 1.226 516 I HN 0.599 nan 8.210 nan 0.000 0.443 517 Y N 1.627 122.045 120.300 0.197 0.000 2.513 517 Y HA 0.735 5.283 4.550 -0.002 0.000 0.340 517 Y C -1.703 174.185 175.900 -0.020 0.000 1.055 517 Y CA -0.267 57.877 58.100 0.074 0.000 1.020 517 Y CB 2.405 40.895 38.460 0.049 0.000 1.301 517 Y HN 0.810 nan 8.280 nan 0.000 0.453 518 T N 4.019 117.987 114.554 -0.978 0.000 3.395 518 T HA 0.202 4.551 4.350 -0.002 0.000 0.330 518 T C -0.261 173.841 174.700 -0.997 0.000 1.076 518 T CA -0.679 60.723 62.100 -1.163 0.000 1.070 518 T CB 0.714 68.918 68.868 -1.107 0.000 1.119 518 T HN 0.814 nan 8.240 nan 0.000 0.462 519 N N 0.641 118.796 118.700 -0.908 0.000 2.254 519 N HA 0.244 4.983 4.740 -0.002 0.000 0.190 519 N C 0.583 175.925 175.510 -0.280 0.000 1.107 519 N CA -0.293 52.494 53.050 -0.437 0.000 0.869 519 N CB 0.533 38.903 38.487 -0.196 0.000 0.983 519 N HN 0.627 nan 8.380 nan 0.000 0.487 520 S N -1.491 114.003 115.700 -0.343 0.000 2.683 520 S HA 0.237 4.706 4.470 -0.002 0.000 0.269 520 S C 0.215 174.684 174.600 -0.220 0.000 1.165 520 S CA -0.823 57.252 58.200 -0.208 0.000 0.840 520 S CB 0.701 63.837 63.200 -0.107 0.000 1.169 520 S HN -0.139 nan 8.310 nan 0.000 0.490 521 M N 1.831 121.398 119.600 -0.056 0.000 2.549 521 M HA 0.071 4.550 4.480 -0.002 0.000 0.260 521 M C 1.581 177.977 176.300 0.160 0.000 1.076 521 M CA 1.383 56.734 55.300 0.085 0.000 1.090 521 M CB -1.453 31.183 32.600 0.060 0.000 1.418 521 M HN 0.890 nan 8.290 nan 0.000 0.486 522 S N -2.667 113.070 115.700 0.062 0.000 2.593 522 S HA 0.249 4.718 4.470 -0.002 0.000 0.236 522 S C 0.523 175.176 174.600 0.088 0.000 0.991 522 S CA -0.506 57.747 58.200 0.088 0.000 0.963 522 S CB 0.325 63.553 63.200 0.048 0.000 0.865 522 S HN 0.181 nan 8.310 nan 0.000 0.488 523 S N 0.509 116.220 115.700 0.019 0.000 2.775 523 S HA 0.684 5.153 4.470 -0.002 0.000 0.277 523 S C -1.867 172.604 174.600 -0.216 0.000 1.156 523 S CA -0.420 57.768 58.200 -0.020 0.000 1.081 523 S CB 0.558 63.733 63.200 -0.041 0.000 1.054 523 S HN 0.423 nan 8.310 nan 0.000 0.482 524 Y N 2.480 122.741 120.300 -0.064 0.000 2.504 524 Y HA 0.655 5.204 4.550 -0.002 0.000 0.344 524 Y C 0.154 176.144 175.900 0.151 0.000 1.023 524 Y CA -0.932 57.098 58.100 -0.117 0.000 1.020 524 Y CB 2.043 40.261 38.460 -0.403 0.000 1.282 524 Y HN 0.522 nan 8.280 nan 0.000 0.454 525 R N 1.988 122.762 120.500 0.455 0.000 2.698 525 R HA 0.599 4.938 4.340 -0.002 0.000 0.275 525 R C -1.967 174.673 176.300 0.566 0.000 1.001 525 R CA -1.166 55.193 56.100 0.432 0.000 0.896 525 R CB 2.620 33.118 30.300 0.329 0.000 1.218 525 R HN 0.664 nan 8.270 nan 0.000 0.462 526 Y N -1.722 118.756 120.300 0.297 0.000 2.581 526 Y HA 0.511 5.060 4.550 -0.002 0.000 0.337 526 Y C -1.047 174.910 175.900 0.096 0.000 1.108 526 Y CA -1.217 56.995 58.100 0.186 0.000 1.033 526 Y CB 1.450 39.956 38.460 0.077 0.000 1.318 526 Y HN 0.403 nan 8.280 nan 0.000 0.459 527 E N 1.118 121.396 120.200 0.129 0.000 2.250 527 E HA 0.130 4.479 4.350 -0.002 0.000 0.269 527 E C -1.267 175.388 176.600 0.091 0.000 1.018 527 E CA -1.115 55.300 56.400 0.026 0.000 0.873 527 E CB 1.167 30.894 29.700 0.044 0.000 1.134 527 E HN 0.688 nan 8.360 nan 0.000 0.403 528 D N -0.217 120.198 120.400 0.024 0.000 2.487 528 D HA 0.087 4.726 4.640 -0.002 0.000 0.243 528 D C 0.785 177.110 176.300 0.042 0.000 1.154 528 D CA 1.771 55.801 54.000 0.049 0.000 0.876 528 D CB 0.409 41.216 40.800 0.011 0.000 1.161 528 D HN 0.634 nan 8.370 nan 0.000 0.478 529 G N 2.166 110.995 108.800 0.047 0.000 2.253 529 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.209 529 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.209 529 G C 0.263 175.153 174.900 -0.017 0.000 0.997 529 G CA -0.013 45.089 45.100 0.003 0.000 0.640 529 G HN 0.615 nan 8.290 nan 0.000 0.496 530 V N 3.383 123.305 119.914 0.013 0.000 2.493 530 V HA 0.311 4.430 4.120 -0.002 0.000 0.292 530 V C -1.274 174.755 176.094 -0.108 0.000 1.016 530 V CA -0.548 61.712 62.300 -0.066 0.000 1.097 530 V CB 0.755 32.522 31.823 -0.094 0.000 0.947 530 V HN 0.215 nan 8.190 nan 0.000 0.479 531 P HA 0.168 nan 4.420 nan 0.000 0.264 531 P C 0.848 178.062 177.300 -0.145 0.000 1.193 531 P CA 0.279 63.316 63.100 -0.105 0.000 0.763 531 P CB 0.492 32.137 31.700 -0.091 0.000 0.810 532 K N 2.045 122.379 120.400 -0.109 0.000 2.152 532 K HA -0.175 4.144 4.320 -0.002 0.000 0.206 532 K C 1.807 178.337 176.600 -0.117 0.000 1.048 532 K CA 2.515 58.728 56.287 -0.122 0.000 0.933 532 K CB -1.926 30.534 32.500 -0.066 0.000 0.721 532 K HN 0.635 nan 8.250 nan 0.000 0.447 533 D N 0.218 120.564 120.400 -0.090 0.000 2.178 533 D HA -0.007 4.632 4.640 -0.002 0.000 0.202 533 D C 2.092 178.340 176.300 -0.086 0.000 0.974 533 D CA 1.974 55.931 54.000 -0.072 0.000 0.841 533 D CB -0.548 40.221 40.800 -0.050 0.000 0.953 533 D HN 0.675 nan 8.370 nan 0.000 0.478 534 V N -1.062 118.782 119.914 -0.117 0.000 2.591 534 V HA -0.002 4.117 4.120 -0.002 0.000 0.249 534 V C 2.514 178.497 176.094 -0.186 0.000 1.053 534 V CA 1.174 63.397 62.300 -0.128 0.000 1.068 534 V CB -0.413 31.334 31.823 -0.128 0.000 0.689 534 V HN 0.529 nan 8.190 nan 0.000 0.462 535 L N 0.761 121.815 121.223 -0.281 0.000 2.083 535 L HA -0.112 4.227 4.340 -0.002 0.000 0.209 535 L C 2.860 179.640 176.870 -0.150 0.000 1.083 535 L CA 1.937 56.563 54.840 -0.358 0.000 0.752 535 L CB -0.783 40.964 42.059 -0.520 0.000 0.899 535 L HN 0.361 nan 8.230 nan 0.000 0.433 536 S N -0.215 115.421 115.700 -0.107 0.000 2.356 536 S HA -0.209 4.260 4.470 -0.002 0.000 0.223 536 S C 1.929 176.517 174.600 -0.019 0.000 1.032 536 S CA 1.527 59.698 58.200 -0.048 0.000 1.005 536 S CB -0.183 62.992 63.200 -0.042 0.000 0.867 536 S HN 0.252 nan 8.310 nan 0.000 0.449 537 K N 1.874 122.260 120.400 -0.023 0.000 2.032 537 K HA -0.001 4.318 4.320 -0.002 0.000 0.209 537 K C 1.813 178.443 176.600 0.050 0.000 1.048 537 K CA 1.460 57.751 56.287 0.005 0.000 0.927 537 K CB -0.762 31.735 32.500 -0.004 0.000 0.712 537 K HN 0.336 nan 8.250 nan 0.000 0.441 538 L N 0.360 121.628 121.223 0.076 0.000 2.056 538 L HA -0.103 4.236 4.340 -0.002 0.000 0.207 538 L C 2.250 179.276 176.870 0.260 0.000 1.078 538 L CA 1.585 56.570 54.840 0.241 0.000 0.749 538 L CB -0.512 41.706 42.059 0.264 0.000 0.901 538 L HN 0.346 nan 8.230 nan 0.000 0.433 539 N N -0.186 118.610 118.700 0.159 0.000 2.188 539 N HA -0.138 4.601 4.740 -0.002 0.000 0.184 539 N C 1.870 177.394 175.510 0.024 0.000 1.018 539 N CA 0.912 54.013 53.050 0.085 0.000 0.858 539 N CB -0.175 38.340 38.487 0.047 0.000 0.989 539 N HN 0.361 nan 8.380 nan 0.000 0.426 540 G N 0.770 109.585 108.800 0.024 0.000 2.448 540 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.219 540 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.219 540 G C 1.361 176.257 174.900 -0.005 0.000 1.127 540 G CA 0.374 45.477 45.100 0.005 0.000 0.766 540 G HN 0.240 nan 8.290 nan 0.000 0.552 541 M N -0.126 119.475 119.600 0.001 0.000 2.595 541 M HA 0.233 4.712 4.480 -0.002 0.000 0.248 541 M C 1.841 178.072 176.300 -0.116 0.000 1.119 541 M CA 0.913 56.191 55.300 -0.037 0.000 1.079 541 M CB 0.606 33.199 32.600 -0.011 0.000 1.472 541 M HN 0.375 nan 8.290 nan 0.000 0.501 542 G N -0.985 107.743 108.800 -0.120 0.000 2.260 542 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.179 542 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.179 542 G C -0.150 174.631 174.900 -0.199 0.000 1.002 542 G CA -0.630 44.379 45.100 -0.152 0.000 0.677 542 G HN 0.489 nan 8.290 nan 0.000 0.486 543 H N 0.444 119.470 119.070 -0.072 0.000 2.822 543 H HA 0.531 5.086 4.556 -0.002 0.000 0.373 543 H C 1.034 176.042 175.328 -0.533 0.000 1.223 543 H CA 1.378 57.247 56.048 -0.298 0.000 1.436 543 H CB 0.721 30.389 29.762 -0.157 0.000 1.439 543 H HN 0.460 nan 8.280 nan 0.000 0.618 544 K N 2.526 122.256 120.400 -1.117 0.000 3.202 544 K HA 0.211 4.530 4.320 -0.002 0.000 0.206 544 K C -0.667 175.513 176.600 -0.701 0.000 1.142 544 K CA -0.440 55.430 56.287 -0.695 0.000 0.979 544 K CB -0.650 31.642 32.500 -0.347 0.000 0.863 544 K HN 0.423 nan 8.250 nan 0.000 0.479 545 F N 0.810 120.473 119.950 -0.479 0.000 2.572 545 F HA 0.364 4.890 4.527 -0.001 0.000 0.370 545 F C 1.713 177.534 175.800 0.036 0.000 1.103 545 F CA 0.398 58.339 58.000 -0.098 0.000 1.286 545 F CB 0.959 39.869 39.000 -0.150 0.000 1.105 545 F HN 0.383 nan 8.300 nan 0.000 0.583 546 G N 0.678 109.725 108.800 0.412 0.000 2.525 546 G HA2 0.304 4.263 3.960 -0.002 0.000 0.276 546 G HA3 0.304 4.263 3.960 -0.002 0.000 0.276 546 G C 0.794 175.905 174.900 0.351 0.000 1.388 546 G CA 0.072 45.356 45.100 0.306 0.000 1.050 546 G HN 0.697 nan 8.290 nan 0.000 0.520 547 T N -3.145 111.550 114.554 0.237 0.000 3.044 547 T HA 0.283 4.632 4.350 -0.002 0.000 0.250 547 T C 0.856 175.687 174.700 0.218 0.000 1.081 547 T CA 0.680 62.897 62.100 0.194 0.000 1.040 547 T CB -0.108 68.825 68.868 0.108 0.000 0.962 547 T HN 0.816 nan 8.240 nan 0.000 0.506 548 S N 1.548 117.356 115.700 0.181 0.000 2.549 548 S HA 0.735 5.204 4.470 -0.002 0.000 0.280 548 S C -3.212 171.234 174.600 -0.256 0.000 1.109 548 S CA -1.545 56.686 58.200 0.052 0.000 0.905 548 S CB 2.220 65.429 63.200 0.015 0.000 1.081 548 S HN 0.105 nan 8.310 nan 0.000 0.477 549 P HA 0.548 nan 4.420 nan 0.000 0.276 549 P C -0.935 176.156 177.300 -0.347 0.000 1.261 549 P CA -0.544 62.121 63.100 -0.723 0.000 0.800 549 P CB 0.975 32.461 31.700 -0.357 0.000 1.066 550 V N 0.011 119.751 119.914 -0.290 0.000 3.087 550 V HA 0.276 4.395 4.120 -0.002 0.000 0.306 550 V C -1.178 174.861 176.094 -0.092 0.000 1.187 550 V CA -0.831 61.386 62.300 -0.138 0.000 0.999 550 V CB 2.206 33.970 31.823 -0.100 0.000 1.049 550 V HN 0.442 nan 8.190 nan 0.000 0.431 551 D N 3.895 124.259 120.400 -0.059 0.000 2.414 551 D HA 0.390 5.029 4.640 -0.002 0.000 0.242 551 D C -0.331 175.948 176.300 -0.036 0.000 1.129 551 D CA 0.698 54.675 54.000 -0.038 0.000 0.885 551 D CB 1.150 41.931 40.800 -0.032 0.000 1.198 551 D HN 0.444 nan 8.370 nan 0.000 0.437 552 I N 1.330 121.888 120.570 -0.019 0.000 2.410 552 I HA 0.401 4.570 4.170 -0.002 0.000 0.286 552 I C 0.890 176.991 176.117 -0.026 0.000 1.009 552 I CA -0.424 60.860 61.300 -0.027 0.000 1.111 552 I CB 1.370 39.379 38.000 0.014 0.000 1.262 552 I HN 0.493 nan 8.210 nan 0.000 0.443 553 G N 5.206 113.976 108.800 -0.050 0.000 2.796 553 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.226 553 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.226 553 G C -0.569 174.317 174.900 -0.023 0.000 1.381 553 G CA -0.300 44.776 45.100 -0.041 0.000 0.867 553 G HN 0.870 nan 8.290 nan 0.000 0.552 554 N N -1.307 117.385 118.700 -0.014 0.000 2.946 554 N HA 0.382 5.121 4.740 -0.002 0.000 0.213 554 N C -0.652 174.868 175.510 0.016 0.000 1.440 554 N CA -0.139 52.911 53.050 0.001 0.000 0.745 554 N CB 1.143 39.630 38.487 0.001 0.000 1.471 554 N HN 0.727 nan 8.380 nan 0.000 0.569 555 V N 2.298 122.217 119.914 0.009 0.000 2.439 555 V HA 0.270 4.389 4.120 -0.002 0.000 0.271 555 V C 0.181 176.302 176.094 0.046 0.000 1.040 555 V CA 0.011 62.317 62.300 0.009 0.000 1.002 555 V CB 0.895 32.713 31.823 -0.008 0.000 1.000 555 V HN 0.491 nan 8.190 nan 0.000 0.477 556 Q N 3.117 122.985 119.800 0.113 0.000 2.256 556 Q HA 0.697 5.036 4.340 -0.002 0.000 0.257 556 Q C -0.283 175.795 176.000 0.131 0.000 0.936 556 Q CA 0.128 56.008 55.803 0.128 0.000 0.903 556 Q CB 1.888 30.729 28.738 0.172 0.000 1.263 556 Q HN 0.819 nan 8.270 nan 0.000 0.440 557 S N 2.317 118.058 115.700 0.069 0.000 2.533 557 S HA 0.721 5.190 4.470 -0.002 0.000 0.271 557 S C -1.470 173.146 174.600 0.026 0.000 1.143 557 S CA -0.624 57.600 58.200 0.040 0.000 0.891 557 S CB 0.614 63.804 63.200 -0.017 0.000 1.105 557 S HN 0.539 nan 8.310 nan 0.000 0.468 558 I N 3.668 124.258 120.570 0.033 0.000 2.465 558 I HA 0.439 4.608 4.170 -0.002 0.000 0.291 558 I C -0.019 176.116 176.117 0.030 0.000 1.014 558 I CA -0.536 60.788 61.300 0.041 0.000 1.093 558 I CB 2.316 40.355 38.000 0.065 0.000 1.267 558 I HN 0.726 nan 8.210 nan 0.000 0.431 559 S N 6.807 122.523 115.700 0.027 0.000 2.549 559 S HA 0.778 5.247 4.470 -0.002 0.000 0.297 559 S C -0.713 173.886 174.600 -0.002 0.000 1.115 559 S CA -0.693 57.517 58.200 0.018 0.000 1.059 559 S CB 1.677 64.890 63.200 0.022 0.000 1.046 559 S HN 0.456 nan 8.310 nan 0.000 0.506 560 I N 2.210 122.729 120.570 -0.085 0.000 2.410 560 I HA 0.321 4.490 4.170 -0.002 0.000 0.286 560 I C -0.921 174.965 176.117 -0.385 0.000 1.009 560 I CA -0.484 60.627 61.300 -0.315 0.000 1.111 560 I CB 1.807 39.589 38.000 -0.363 0.000 1.262 560 I HN 0.650 nan 8.210 nan 0.000 0.443 561 D N 5.594 125.735 120.400 -0.432 0.000 2.443 561 D HA 0.169 4.809 4.640 -0.002 0.000 0.221 561 D C 0.883 176.965 176.300 -0.363 0.000 1.097 561 D CA -0.086 53.740 54.000 -0.289 0.000 0.865 561 D CB 0.690 41.381 40.800 -0.182 0.000 1.034 561 D HN 0.478 nan 8.370 nan 0.000 0.511 562 H N 2.431 121.412 119.070 -0.147 0.000 2.502 562 H HA -0.028 4.527 4.556 -0.002 0.000 0.283 562 H C 1.688 176.957 175.328 -0.097 0.000 1.015 562 H CA 1.277 57.246 56.048 -0.130 0.000 1.298 562 H CB 0.481 30.197 29.762 -0.077 0.000 1.411 562 H HN 0.671 nan 8.280 nan 0.000 0.556 563 E N 1.764 121.975 120.200 0.017 0.000 2.028 563 E HA -0.082 4.267 4.350 -0.002 0.000 0.190 563 E C 1.792 178.376 176.600 -0.027 0.000 0.984 563 E CA 0.942 57.343 56.400 0.003 0.000 0.800 563 E CB -0.266 29.433 29.700 -0.001 0.000 0.758 563 E HN 0.445 nan 8.360 nan 0.000 0.448 564 N N -0.482 118.182 118.700 -0.060 0.000 2.353 564 N HA 0.151 4.890 4.740 -0.002 0.000 0.185 564 N C 1.042 176.491 175.510 -0.102 0.000 1.098 564 N CA 0.782 53.791 53.050 -0.068 0.000 0.872 564 N CB 1.147 39.595 38.487 -0.065 0.000 0.970 564 N HN 0.557 nan 8.380 nan 0.000 0.467 565 G N 2.029 110.735 108.800 -0.157 0.000 2.314 565 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.292 565 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.292 565 G C 0.190 174.914 174.900 -0.294 0.000 1.059 565 G CA 1.025 45.993 45.100 -0.219 0.000 0.982 565 G HN 0.486 nan 8.290 nan 0.000 0.505 566 T N -2.648 111.665 114.554 -0.401 0.000 2.907 566 T HA 0.836 5.185 4.350 -0.002 0.000 0.290 566 T C -0.574 173.772 174.700 -0.591 0.000 1.066 566 T CA -1.096 60.806 62.100 -0.331 0.000 1.012 566 T CB 2.366 71.151 68.868 -0.139 0.000 1.184 566 T HN 0.528 nan 8.240 nan 0.000 0.522 567 F N 0.001 119.900 119.950 -0.084 0.000 2.565 567 F HA 0.673 5.199 4.527 -0.002 0.000 0.313 567 F C 0.110 175.876 175.800 -0.056 0.000 1.091 567 F CA -0.995 56.956 58.000 -0.082 0.000 0.915 567 F CB 2.563 41.515 39.000 -0.080 0.000 1.208 567 F HN 0.607 nan 8.300 nan 0.000 0.453 568 K N 1.320 121.794 120.400 0.124 0.000 2.345 568 K HA 0.779 5.098 4.320 -0.002 0.000 0.255 568 K C -0.697 175.937 176.600 0.057 0.000 0.934 568 K CA -0.611 55.716 56.287 0.066 0.000 0.801 568 K CB 1.897 34.413 32.500 0.026 0.000 1.137 568 K HN 0.878 nan 8.250 nan 0.000 0.424 569 G N 1.883 110.705 108.800 0.035 0.000 2.461 569 G HA2 0.577 4.536 3.960 -0.002 0.000 0.323 569 G HA3 0.577 4.536 3.960 -0.002 0.000 0.323 569 G C -1.476 173.428 174.900 0.007 0.000 1.229 569 G CA -0.461 44.651 45.100 0.021 0.000 0.941 569 G HN 0.391 nan 8.290 nan 0.000 0.477 570 V N 0.842 120.759 119.914 0.004 0.000 2.638 570 V HA 0.769 4.888 4.120 -0.002 0.000 0.306 570 V C 0.088 176.188 176.094 0.011 0.000 1.052 570 V CA -0.802 61.498 62.300 -0.001 0.000 0.885 570 V CB 1.692 33.503 31.823 -0.020 0.000 0.999 570 V HN 1.147 nan 8.190 nan 0.000 0.424 571 A N 2.576 125.401 122.820 0.008 0.000 2.318 571 A HA 0.642 4.961 4.320 -0.002 0.000 0.324 571 A C -0.438 177.150 177.584 0.008 0.000 1.170 571 A CA -0.509 51.536 52.037 0.014 0.000 0.810 571 A CB 0.928 19.932 19.000 0.008 0.000 1.198 571 A HN 0.793 nan 8.150 nan 0.000 0.484 572 D N 2.071 122.479 120.400 0.012 0.000 2.425 572 D HA 0.050 4.689 4.640 -0.002 0.000 0.247 572 D C 1.598 177.898 176.300 -0.000 0.000 1.147 572 D CA 0.903 54.906 54.000 0.006 0.000 0.879 572 D CB 1.073 41.879 40.800 0.010 0.000 1.179 572 D HN 0.537 nan 8.370 nan 0.000 0.456 573 S N 1.678 117.376 115.700 -0.004 0.000 2.500 573 S HA -0.194 4.275 4.470 -0.002 0.000 0.239 573 S C 1.771 176.366 174.600 -0.009 0.000 0.989 573 S CA 1.086 59.281 58.200 -0.007 0.000 0.951 573 S CB -0.399 62.796 63.200 -0.009 0.000 0.759 573 S HN 0.456 nan 8.310 nan 0.000 0.523 574 S N 1.278 116.973 115.700 -0.009 0.000 2.469 574 S HA 0.051 4.520 4.470 -0.002 0.000 0.238 574 S C 0.887 175.477 174.600 -0.016 0.000 0.998 574 S CA -0.147 58.045 58.200 -0.013 0.000 0.957 574 S CB -0.335 62.856 63.200 -0.014 0.000 0.764 574 S HN 0.633 nan 8.310 nan 0.000 0.514 575 R N -0.107 120.385 120.500 -0.013 0.000 2.947 575 R HA 0.401 4.740 4.340 -0.002 0.000 0.253 575 R C -0.787 175.504 176.300 -0.015 0.000 1.208 575 R CA -0.943 55.146 56.100 -0.017 0.000 1.012 575 R CB 0.085 30.372 30.300 -0.020 0.000 1.267 575 R HN 0.044 nan 8.270 nan 0.000 0.473 576 N N 0.617 119.306 118.700 -0.018 0.000 2.542 576 N HA 0.053 4.792 4.740 -0.002 0.000 0.234 576 N C 0.065 175.564 175.510 -0.018 0.000 1.257 576 N CA 0.200 53.240 53.050 -0.018 0.000 0.883 576 N CB 0.144 38.620 38.487 -0.019 0.000 1.197 576 N HN 0.538 nan 8.380 nan 0.000 0.488 577 G N -0.668 108.123 108.800 -0.014 0.000 2.522 577 G HA2 0.690 4.649 3.960 -0.002 0.000 0.304 577 G HA3 0.690 4.649 3.960 -0.002 0.000 0.304 577 G C -0.922 173.969 174.900 -0.014 0.000 1.210 577 G CA -0.431 44.661 45.100 -0.014 0.000 0.960 577 G HN 0.228 nan 8.290 nan 0.000 0.497 578 A N -0.958 121.851 122.820 -0.017 0.000 2.455 578 A HA 0.810 5.129 4.320 -0.002 0.000 0.300 578 A C -0.242 177.333 177.584 -0.015 0.000 1.040 578 A CA -0.090 51.936 52.037 -0.018 0.000 0.697 578 A CB 1.575 20.560 19.000 -0.025 0.000 1.265 578 A HN 1.860 nan 8.150 nan 0.000 0.407 579 A N 2.079 124.893 122.820 -0.011 0.000 2.292 579 A HA 0.762 5.081 4.320 -0.002 0.000 0.319 579 A C -0.610 176.964 177.584 -0.017 0.000 1.206 579 A CA -0.303 51.727 52.037 -0.010 0.000 0.835 579 A CB 0.089 19.087 19.000 -0.003 0.000 1.164 579 A HN 0.759 nan 8.150 nan 0.000 0.505 580 I N 2.906 123.460 120.570 -0.026 0.000 2.439 580 I HA 0.381 4.550 4.170 -0.002 0.000 0.283 580 I C 0.811 176.902 176.117 -0.043 0.000 1.023 580 I CA -0.486 60.794 61.300 -0.032 0.000 1.100 580 I CB 1.930 39.908 38.000 -0.037 0.000 1.238 580 I HN 0.745 nan 8.210 nan 0.000 0.445 581 G N 6.786 115.567 108.800 -0.033 0.000 2.503 581 G HA2 0.528 4.487 3.960 -0.002 0.000 0.257 581 G HA3 0.528 4.487 3.960 -0.002 0.000 0.257 581 G C -0.297 174.570 174.900 -0.054 0.000 1.214 581 G CA -0.396 44.680 45.100 -0.040 0.000 0.839 581 G HN 0.378 nan 8.290 nan 0.000 0.559 582 I N 0.907 121.428 120.570 -0.082 0.000 2.336 582 I HA 0.293 4.463 4.170 -0.002 0.000 0.292 582 I C -0.487 175.600 176.117 -0.049 0.000 0.991 582 I CA -0.987 60.264 61.300 -0.082 0.000 1.227 582 I CB 1.141 39.059 38.000 -0.136 0.000 1.366 582 I HN 0.431 nan 8.210 nan 0.000 0.466 583 N N 6.440 125.118 118.700 -0.036 0.000 2.640 583 N HA 0.440 5.179 4.740 -0.002 0.000 0.262 583 N C -1.054 174.442 175.510 -0.022 0.000 1.174 583 N CA -0.433 52.605 53.050 -0.020 0.000 0.791 583 N CB 1.531 40.013 38.487 -0.009 0.000 1.279 583 N HN 0.405 nan 8.380 nan 0.000 0.535 584 L N 1.249 122.455 121.223 -0.028 0.000 2.326 584 L HA 0.494 4.833 4.340 -0.002 0.000 0.278 584 L C 1.278 178.140 176.870 -0.014 0.000 1.092 584 L CA -0.662 54.163 54.840 -0.024 0.000 0.810 584 L CB 0.368 42.407 42.059 -0.034 0.000 1.153 584 L HN 0.388 nan 8.230 nan 0.000 0.439 585 K N 0.000 120.395 120.400 -0.008 0.000 2.780 585 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 585 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 585 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 585 K HN 0.000 nan 8.250 nan 0.000 0.543