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 2pqf_1_E DATA FIRST_RESID 496 DATA SEQUENCE PGFQKITLSS SSEEYQKVWN LFNRTLPFYF VQKIERVQNL ALWEVYQWQK DATA SEQUENCE GQXQKQNGGK AVDERQLFHG TSAIFVDAIC QQNFDWRVCG VHGTSYGKGS DATA SEQUENCE YFARDAAYSH HYSKSDTQTH TXFLARVLVG EFVRGNASFV RPPAKEGWSN DATA SEQUENCE AFYDSCVNSV SDPSIFVIFE KHQVYPEYVI QYTTS 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 496 P HA 0.000 nan 4.420 nan 0.000 0.216 496 P C 0.000 177.353 177.300 0.088 0.000 1.155 496 P CA 0.000 63.075 63.100 -0.041 0.000 0.800 496 P CB 0.000 31.535 31.700 -0.275 0.000 0.726 497 G N 1.403 110.235 108.800 0.053 0.000 2.199 497 G HA2 -0.128 3.832 3.960 0.000 0.000 0.254 497 G HA3 -0.128 3.832 3.960 0.000 0.000 0.254 497 G C -0.053 174.993 174.900 0.244 0.000 0.982 497 G CA 0.477 45.665 45.100 0.147 0.000 0.632 497 G HN 0.873 nan 8.290 nan 0.000 0.529 498 F N -0.957 119.013 119.950 0.033 0.000 2.643 498 F HA 0.897 5.424 4.527 0.000 0.000 0.314 498 F C -0.693 175.124 175.800 0.028 0.000 1.096 498 F CA -1.632 56.389 58.000 0.036 0.000 0.953 498 F CB 1.149 40.169 39.000 0.034 0.000 1.345 498 F HN 0.053 nan 8.300 nan 0.000 0.468 499 Q N 1.222 121.092 119.800 0.116 0.000 2.397 499 Q HA 0.543 4.883 4.340 0.000 0.000 0.275 499 Q C -1.641 174.464 176.000 0.175 0.000 1.090 499 Q CA -0.959 54.857 55.803 0.022 0.000 0.809 499 Q CB 2.890 31.633 28.738 0.008 0.000 1.362 499 Q HN 0.589 nan 8.270 nan 0.000 0.431 500 K N 1.746 122.226 120.400 0.132 0.000 2.323 500 K HA 0.571 4.892 4.320 0.000 0.000 0.259 500 K C -1.014 175.642 176.600 0.094 0.000 0.947 500 K CA -0.623 55.754 56.287 0.150 0.000 0.819 500 K CB 1.363 33.969 32.500 0.177 0.000 1.109 500 K HN 0.468 nan 8.250 nan 0.000 0.429 501 I N 2.999 123.626 120.570 0.096 0.000 2.411 501 I HA 0.139 4.309 4.170 0.000 0.000 0.284 501 I C 0.050 176.231 176.117 0.107 0.000 1.012 501 I CA -0.599 60.751 61.300 0.082 0.000 1.119 501 I CB 1.362 39.404 38.000 0.070 0.000 1.261 501 I HN 0.511 nan 8.210 nan 0.000 0.448 502 T N 7.409 122.018 114.554 0.092 0.000 2.799 502 T HA 0.366 4.716 4.350 0.000 0.000 0.296 502 T C 0.505 175.271 174.700 0.111 0.000 0.947 502 T CA -0.071 62.092 62.100 0.105 0.000 1.141 502 T CB 0.241 69.154 68.868 0.076 0.000 0.891 502 T HN 0.262 nan 8.240 nan 0.000 0.533 503 L N 2.497 123.818 121.223 0.164 0.000 2.357 503 L HA 0.422 4.763 4.340 0.000 0.000 0.273 503 L C 1.003 177.931 176.870 0.097 0.000 1.080 503 L CA -0.820 54.118 54.840 0.164 0.000 0.803 503 L CB 1.262 43.475 42.059 0.256 0.000 1.174 503 L HN 0.520 nan 8.230 nan 0.000 0.443 504 S N 0.241 115.943 115.700 0.004 0.000 2.549 504 S HA 0.017 4.488 4.470 0.000 0.000 0.283 504 S C 1.264 175.650 174.600 -0.358 0.000 1.320 504 S CA -0.294 57.829 58.200 -0.129 0.000 1.058 504 S CB 0.831 63.978 63.200 -0.089 0.000 0.882 504 S HN 0.750 nan 8.310 nan 0.000 0.498 505 S N 3.694 118.980 115.700 -0.690 0.000 2.507 505 S HA -0.054 4.417 4.470 0.000 0.000 0.235 505 S C 1.783 175.994 174.600 -0.648 0.000 0.988 505 S CA 1.025 58.407 58.200 -1.363 0.000 0.944 505 S CB -0.269 62.286 63.200 -1.075 0.000 0.762 505 S HN 0.570 nan 8.310 nan 0.000 0.526 506 S N 1.841 117.335 115.700 -0.344 0.000 2.428 506 S HA 0.079 4.549 4.470 0.000 0.000 0.230 506 S C 1.154 175.694 174.600 -0.100 0.000 1.014 506 S CA 0.566 58.655 58.200 -0.184 0.000 0.957 506 S CB -0.367 62.757 63.200 -0.127 0.000 0.784 506 S HN 0.854 nan 8.310 nan 0.000 0.499 507 S N 1.694 117.353 115.700 -0.069 0.000 2.576 507 S HA 0.100 4.570 4.470 0.000 0.000 0.276 507 S C 0.927 175.562 174.600 0.058 0.000 1.339 507 S CA -0.321 57.886 58.200 0.012 0.000 1.039 507 S CB 0.898 64.126 63.200 0.047 0.000 0.902 507 S HN 0.589 nan 8.310 nan 0.000 0.516 508 E N 1.133 121.365 120.200 0.054 0.000 2.274 508 E HA -0.188 4.162 4.350 0.000 0.000 0.194 508 E C 1.569 178.221 176.600 0.086 0.000 0.996 508 E CA 0.943 57.383 56.400 0.067 0.000 0.840 508 E CB -0.204 29.526 29.700 0.050 0.000 0.772 508 E HN 0.879 nan 8.360 nan 0.000 0.491 509 E N 0.364 120.618 120.200 0.091 0.000 2.077 509 E HA -0.244 4.107 4.350 0.000 0.000 0.193 509 E C 1.805 178.433 176.600 0.048 0.000 0.989 509 E CA 1.228 57.677 56.400 0.082 0.000 0.800 509 E CB -0.223 29.550 29.700 0.122 0.000 0.746 509 E HN 0.513 nan 8.360 nan 0.000 0.452 510 Y N 1.204 121.486 120.300 -0.029 0.000 2.145 510 Y HA -0.214 4.336 4.550 0.000 0.000 0.286 510 Y C 2.206 178.115 175.900 0.014 0.000 1.145 510 Y CA 1.929 60.006 58.100 -0.038 0.000 1.148 510 Y CB 0.042 38.487 38.460 -0.025 0.000 0.981 510 Y HN 0.056 nan 8.280 nan 0.000 0.507 511 Q N 0.326 120.300 119.800 0.290 0.000 2.291 511 Q HA -0.170 4.171 4.340 0.000 0.000 0.205 511 Q C 2.002 178.123 176.000 0.202 0.000 0.970 511 Q CA 1.666 57.620 55.803 0.252 0.000 0.876 511 Q CB -0.065 28.766 28.738 0.156 0.000 0.935 511 Q HN 0.630 nan 8.270 nan 0.000 0.455 512 K N -0.528 119.934 120.400 0.103 0.000 2.186 512 K HA 0.005 4.325 4.320 0.000 0.000 0.202 512 K C 1.791 178.408 176.600 0.028 0.000 1.052 512 K CA 0.846 57.179 56.287 0.077 0.000 0.965 512 K CB -0.066 32.467 32.500 0.055 0.000 0.746 512 K HN -0.089 nan 8.250 nan 0.000 0.457 513 V N 0.853 120.711 119.914 -0.093 0.000 2.295 513 V HA -0.199 3.921 4.120 0.000 0.000 0.246 513 V C 2.187 178.276 176.094 -0.008 0.000 1.049 513 V CA 1.920 64.126 62.300 -0.157 0.000 1.024 513 V CB -0.753 30.780 31.823 -0.482 0.000 0.648 513 V HN 0.532 nan 8.190 nan 0.000 0.447 514 W N 1.462 122.624 121.300 -0.229 0.000 2.335 514 W HA -0.199 4.461 4.660 0.000 0.000 0.311 514 W C 2.457 178.986 176.519 0.016 0.000 1.213 514 W CA 2.034 59.280 57.345 -0.166 0.000 1.274 514 W CB -0.361 28.990 29.460 -0.183 0.000 1.148 514 W HN 0.191 nan 8.180 nan 0.000 0.498 515 N N 0.379 119.224 118.700 0.242 0.000 2.166 515 N HA -0.188 4.552 4.740 0.000 0.000 0.186 515 N C 1.822 177.302 175.510 -0.049 0.000 1.019 515 N CA 2.001 55.097 53.050 0.077 0.000 0.856 515 N CB -0.804 37.806 38.487 0.205 0.000 0.993 515 N HN 0.299 nan 8.380 nan 0.000 0.426 516 L N -0.379 120.876 121.223 0.053 0.000 2.046 516 L HA -0.156 4.184 4.340 0.000 0.000 0.208 516 L C 2.266 179.223 176.870 0.145 0.000 1.077 516 L CA 0.972 55.895 54.840 0.137 0.000 0.747 516 L CB -0.537 41.655 42.059 0.221 0.000 0.896 516 L HN 0.058 nan 8.230 nan 0.000 0.432 517 F N 1.052 120.974 119.950 -0.046 0.000 2.046 517 F HA -0.311 4.216 4.527 0.000 0.000 0.297 517 F C 2.497 177.973 175.800 -0.540 0.000 1.123 517 F CA 2.025 59.797 58.000 -0.379 0.000 1.199 517 F CB -0.418 38.350 39.000 -0.386 0.000 0.972 517 F HN 0.111 nan 8.300 nan 0.000 0.474 518 N N 0.121 118.545 118.700 -0.460 0.000 2.430 518 N HA -0.215 4.525 4.740 0.000 0.000 0.186 518 N C 1.924 177.132 175.510 -0.504 0.000 1.032 518 N CA 0.637 53.281 53.050 -0.677 0.000 0.893 518 N CB -0.090 37.667 38.487 -1.217 0.000 0.957 518 N HN 0.334 nan 8.380 nan 0.000 0.442 519 R N -0.500 119.782 120.500 -0.363 0.000 2.081 519 R HA -0.062 4.278 4.340 0.000 0.000 0.235 519 R C 2.005 178.132 176.300 -0.287 0.000 1.131 519 R CA 2.018 57.965 56.100 -0.255 0.000 0.960 519 R CB -0.063 30.156 30.300 -0.136 0.000 0.856 519 R HN 0.352 nan 8.270 nan 0.000 0.436 520 T N -3.579 110.748 114.554 -0.379 0.000 3.010 520 T HA 0.270 4.620 4.350 0.000 0.000 0.257 520 T C 0.642 175.022 174.700 -0.533 0.000 1.020 520 T CA -0.173 61.702 62.100 -0.374 0.000 0.938 520 T CB 0.486 69.172 68.868 -0.304 0.000 1.049 520 T HN -0.012 nan 8.240 nan 0.000 0.522 521 L N 2.251 123.024 121.223 -0.750 0.000 2.839 521 L HA 0.381 4.721 4.340 0.000 0.000 0.259 521 L C -1.861 174.577 176.870 -0.721 0.000 1.369 521 L CA -1.910 52.400 54.840 -0.883 0.000 0.845 521 L CB 1.422 42.681 42.059 -1.333 0.000 1.181 521 L HN -0.046 nan 8.230 nan 0.000 0.529 522 P HA -0.093 nan 4.420 nan 0.000 0.225 522 P C 0.831 177.612 177.300 -0.866 0.000 1.148 522 P CA 1.171 63.787 63.100 -0.808 0.000 0.779 522 P CB 0.103 31.206 31.700 -0.996 0.000 0.780 523 F N -2.915 116.815 119.950 -0.366 0.000 2.678 523 F HA 0.230 4.758 4.527 0.000 0.000 0.305 523 F C 1.074 176.758 175.800 -0.194 0.000 1.090 523 F CA -0.460 57.374 58.000 -0.277 0.000 1.272 523 F CB -0.283 38.606 39.000 -0.185 0.000 1.060 523 F HN -0.211 nan 8.300 nan 0.000 0.576 524 Y N -0.388 119.774 120.300 -0.230 0.000 2.480 524 Y HA 0.512 5.062 4.550 0.000 0.000 0.323 524 Y C -0.472 175.199 175.900 -0.382 0.000 1.267 524 Y CA -2.471 55.574 58.100 -0.092 0.000 1.336 524 Y CB 0.261 38.850 38.460 0.215 0.000 1.361 524 Y HN -0.263 nan 8.280 nan 0.000 0.518 525 F N -0.130 120.092 119.950 0.454 0.000 2.499 525 F HA 0.460 4.987 4.527 0.000 0.000 0.333 525 F C -0.449 175.516 175.800 0.275 0.000 1.138 525 F CA -1.098 57.099 58.000 0.328 0.000 0.945 525 F CB 1.089 40.234 39.000 0.242 0.000 1.181 525 F HN -0.087 nan 8.300 nan 0.000 0.435 526 V N 4.202 124.313 119.914 0.328 0.000 2.555 526 V HA 0.071 4.192 4.120 0.000 0.000 0.286 526 V C 0.507 176.758 176.094 0.262 0.000 1.044 526 V CA -0.113 62.289 62.300 0.171 0.000 1.026 526 V CB 1.197 33.045 31.823 0.043 0.000 0.981 526 V HN 0.756 nan 8.190 nan 0.000 0.480 527 Q N 2.730 122.652 119.800 0.203 0.000 2.402 527 Q HA 0.293 4.633 4.340 0.000 0.000 0.231 527 Q C 0.480 176.577 176.000 0.163 0.000 0.888 527 Q CA 0.447 56.353 55.803 0.173 0.000 0.938 527 Q CB 0.927 29.742 28.738 0.129 0.000 1.086 527 Q HN 0.730 nan 8.270 nan 0.000 0.543 528 K N 0.120 120.616 120.400 0.160 0.000 2.572 528 K HA 0.467 4.788 4.320 0.000 0.000 0.263 528 K C -1.736 174.941 176.600 0.129 0.000 0.932 528 K CA -0.301 56.084 56.287 0.165 0.000 0.838 528 K CB 1.513 34.078 32.500 0.110 0.000 1.366 528 K HN -0.078 nan 8.250 nan 0.000 0.425 529 I N 3.024 123.696 120.570 0.170 0.000 2.468 529 I HA 0.274 4.445 4.170 0.000 0.000 0.285 529 I C -0.852 175.367 176.117 0.170 0.000 1.039 529 I CA -0.615 60.733 61.300 0.081 0.000 1.074 529 I CB 2.122 40.029 38.000 -0.156 0.000 1.228 529 I HN 0.500 nan 8.210 nan 0.000 0.436 530 E N 5.339 125.642 120.200 0.172 0.000 2.171 530 E HA 0.378 4.728 4.350 0.000 0.000 0.271 530 E C -0.581 176.183 176.600 0.274 0.000 0.916 530 E CA -0.941 55.571 56.400 0.187 0.000 0.774 530 E CB 2.386 32.158 29.700 0.121 0.000 1.128 530 E HN 0.369 nan 8.360 nan 0.000 0.403 531 R N 3.042 123.696 120.500 0.256 0.000 2.347 531 R HA 0.176 4.516 4.340 0.000 0.000 0.304 531 R C -0.897 175.422 176.300 0.031 0.000 1.072 531 R CA -0.261 55.907 56.100 0.114 0.000 0.980 531 R CB 0.549 30.923 30.300 0.124 0.000 0.986 531 R HN 0.284 nan 8.270 nan 0.000 0.448 532 V N 5.861 125.744 119.914 -0.052 0.000 2.432 532 V HA 0.128 4.248 4.120 0.000 0.000 0.271 532 V C 0.055 176.192 176.094 0.071 0.000 1.046 532 V CA -0.148 62.165 62.300 0.022 0.000 0.945 532 V CB 1.350 33.147 31.823 -0.043 0.000 0.992 532 V HN 0.757 nan 8.190 nan 0.000 0.471 533 Q N 4.151 124.031 119.800 0.132 0.000 2.413 533 Q HA 0.381 4.721 4.340 0.000 0.000 0.258 533 Q C -0.578 175.553 176.000 0.217 0.000 1.037 533 Q CA -0.339 55.546 55.803 0.137 0.000 0.764 533 Q CB 1.236 30.009 28.738 0.057 0.000 1.217 533 Q HN 0.633 nan 8.270 nan 0.000 0.490 534 N N 3.471 122.358 118.700 0.312 0.000 2.664 534 N HA 0.091 4.831 4.740 0.000 0.000 0.257 534 N C -0.015 175.692 175.510 0.328 0.000 1.108 534 N CA -0.221 53.012 53.050 0.305 0.000 0.822 534 N CB 1.213 39.851 38.487 0.252 0.000 1.199 534 N HN 0.508 nan 8.380 nan 0.000 0.529 535 L N 3.946 125.298 121.223 0.215 0.000 2.013 535 L HA -0.102 4.238 4.340 0.000 0.000 0.212 535 L C 2.079 179.089 176.870 0.233 0.000 1.073 535 L CA 2.435 57.398 54.840 0.205 0.000 0.753 535 L CB -0.643 41.492 42.059 0.127 0.000 0.890 535 L HN 0.629 nan 8.230 nan 0.000 0.432 536 A N -0.939 121.991 122.820 0.183 0.000 1.908 536 A HA -0.192 4.128 4.320 0.000 0.000 0.218 536 A C 2.263 179.952 177.584 0.174 0.000 1.181 536 A CA 2.075 54.198 52.037 0.142 0.000 0.627 536 A CB -0.857 18.207 19.000 0.107 0.000 0.818 536 A HN 0.503 nan 8.150 nan 0.000 0.445 537 L N -1.972 119.405 121.223 0.256 0.000 2.156 537 L HA -0.133 4.207 4.340 0.000 0.000 0.208 537 L C 2.567 179.669 176.870 0.387 0.000 1.095 537 L CA 0.835 55.865 54.840 0.315 0.000 0.770 537 L CB -0.425 41.831 42.059 0.329 0.000 0.914 537 L HN 0.786 nan 8.230 nan 0.000 0.439 538 W N 1.744 123.128 121.300 0.140 0.000 2.381 538 W HA -0.167 4.493 4.660 0.000 0.000 0.301 538 W C 1.986 178.515 176.519 0.016 0.000 1.205 538 W CA 1.488 58.738 57.345 -0.160 0.000 1.285 538 W CB 0.087 29.348 29.460 -0.332 0.000 1.133 538 W HN 0.210 nan 8.180 nan 0.000 0.521 539 E N 0.141 120.407 120.200 0.110 0.000 2.077 539 E HA -0.237 4.113 4.350 0.000 0.000 0.193 539 E C 2.064 178.668 176.600 0.008 0.000 0.989 539 E CA 1.618 58.039 56.400 0.035 0.000 0.800 539 E CB -0.615 29.134 29.700 0.082 0.000 0.746 539 E HN 0.061 nan 8.360 nan 0.000 0.452 540 V N 0.260 120.182 119.914 0.014 0.000 2.548 540 V HA -0.221 3.899 4.120 0.000 0.000 0.249 540 V C 1.879 178.014 176.094 0.068 0.000 1.055 540 V CA 1.498 63.777 62.300 -0.035 0.000 1.065 540 V CB -0.310 31.367 31.823 -0.242 0.000 0.681 540 V HN 0.330 nan 8.190 nan 0.000 0.462 541 Y N 0.453 120.704 120.300 -0.081 0.000 2.145 541 Y HA -0.219 4.331 4.550 0.000 0.000 0.286 541 Y C 2.620 178.368 175.900 -0.254 0.000 1.145 541 Y CA 2.159 60.179 58.100 -0.133 0.000 1.148 541 Y CB -0.044 38.289 38.460 -0.212 0.000 0.981 541 Y HN 0.257 nan 8.280 nan 0.000 0.507 542 Q N -0.978 118.660 119.800 -0.269 0.000 2.119 542 Q HA -0.236 4.104 4.340 0.000 0.000 0.201 542 Q C 2.054 177.935 176.000 -0.198 0.000 0.972 542 Q CA 1.691 57.289 55.803 -0.342 0.000 0.847 542 Q CB -1.032 27.468 28.738 -0.396 0.000 0.903 542 Q HN 0.765 nan 8.270 nan 0.000 0.433 543 W N 2.146 123.308 121.300 -0.230 0.000 2.338 543 W HA -0.275 4.385 4.660 0.000 0.000 0.304 543 W C 2.370 178.783 176.519 -0.177 0.000 1.212 543 W CA 2.191 59.432 57.345 -0.173 0.000 1.264 543 W CB -0.085 29.285 29.460 -0.150 0.000 1.142 543 W HN 0.181 nan 8.180 nan 0.000 0.512 544 Q N 1.132 120.847 119.800 -0.142 0.000 2.079 544 Q HA -0.213 4.128 4.340 0.000 0.000 0.200 544 Q C 2.244 177.993 176.000 -0.419 0.000 0.974 544 Q CA 2.467 58.097 55.803 -0.288 0.000 0.840 544 Q CB -0.585 28.132 28.738 -0.035 0.000 0.898 544 Q HN 0.371 nan 8.270 nan 0.000 0.430 545 K N -0.901 119.228 120.400 -0.451 0.000 2.002 545 K HA -0.121 4.199 4.320 0.000 0.000 0.209 545 K C 1.971 178.361 176.600 -0.350 0.000 1.048 545 K CA 1.526 57.558 56.287 -0.425 0.000 0.930 545 K CB -0.773 31.442 32.500 -0.475 0.000 0.714 545 K HN 0.355 nan 8.250 nan 0.000 0.438 546 G N 1.512 110.089 108.800 -0.370 0.000 2.469 546 G HA2 -0.226 3.735 3.960 0.000 0.000 0.219 546 G HA3 -0.226 3.735 3.960 0.000 0.000 0.219 546 G C 0.773 175.432 174.900 -0.401 0.000 1.150 546 G CA 0.495 45.388 45.100 -0.345 0.000 0.763 546 G HN 0.330 nan 8.290 nan 0.000 0.561 550 K N 0.956 121.281 120.400 -0.125 0.000 2.365 550 K HA -0.018 4.302 4.320 0.000 0.000 0.199 550 K C 1.033 177.593 176.600 -0.066 0.000 1.045 550 K CA 1.015 57.245 56.287 -0.095 0.000 0.962 550 K CB 0.226 32.657 32.500 -0.114 0.000 0.759 550 K HN 0.134 nan 8.250 nan 0.000 0.469 551 Q N -0.678 119.080 119.800 -0.070 0.000 2.159 551 Q HA 0.102 4.442 4.340 0.000 0.000 0.217 551 Q C 0.310 176.300 176.000 -0.017 0.000 0.818 551 Q CA -0.131 55.650 55.803 -0.038 0.000 1.008 551 Q CB 0.695 29.398 28.738 -0.058 0.000 1.148 551 Q HN 0.045 nan 8.270 nan 0.000 0.491 552 N N -0.089 118.596 118.700 -0.026 0.000 2.214 552 N HA 0.096 4.837 4.740 0.000 0.000 0.214 552 N C 0.382 175.910 175.510 0.030 0.000 1.132 552 N CA 0.580 53.621 53.050 -0.016 0.000 0.856 552 N CB 0.740 39.198 38.487 -0.049 0.000 1.020 552 N HN 0.303 nan 8.380 nan 0.000 0.509 553 G N 0.091 108.916 108.800 0.042 0.000 2.249 553 G HA2 -0.225 3.735 3.960 0.000 0.000 0.273 553 G HA3 -0.225 3.735 3.960 0.000 0.000 0.273 553 G C 0.923 175.829 174.900 0.009 0.000 1.036 553 G CA 0.521 45.643 45.100 0.037 0.000 0.824 553 G HN 0.908 nan 8.290 nan 0.000 0.504 554 G N -1.402 107.394 108.800 -0.006 0.000 2.155 554 G HA2 -0.299 3.661 3.960 0.000 0.000 0.257 554 G HA3 -0.299 3.661 3.960 0.000 0.000 0.257 554 G C 0.383 175.275 174.900 -0.014 0.000 0.983 554 G CA 1.368 46.459 45.100 -0.014 0.000 0.676 554 G HN 1.168 nan 8.290 nan 0.000 0.528 555 K N 0.786 121.180 120.400 -0.011 0.000 2.270 555 K HA 0.657 4.977 4.320 0.000 0.000 0.276 555 K C 1.080 177.665 176.600 -0.026 0.000 1.023 555 K CA 0.180 56.459 56.287 -0.014 0.000 0.955 555 K CB 0.586 33.080 32.500 -0.010 0.000 0.975 555 K HN 0.636 nan 8.250 nan 0.000 0.471 556 A N 2.706 125.513 122.820 -0.022 0.000 2.498 556 A HA 0.124 4.445 4.320 0.000 0.000 0.239 556 A C -0.364 177.200 177.584 -0.034 0.000 1.068 556 A CA -0.394 51.627 52.037 -0.027 0.000 0.766 556 A CB 0.282 19.273 19.000 -0.015 0.000 1.003 556 A HN 0.508 nan 8.150 nan 0.000 0.497 557 V N 3.357 123.242 119.914 -0.049 0.000 2.488 557 V HA 0.060 4.180 4.120 0.000 0.000 0.277 557 V C 0.501 176.575 176.094 -0.034 0.000 1.046 557 V CA -0.331 61.934 62.300 -0.058 0.000 0.986 557 V CB 1.087 32.850 31.823 -0.100 0.000 0.989 557 V HN 0.917 nan 8.190 nan 0.000 0.475 558 D N 4.754 125.148 120.400 -0.010 0.000 2.349 558 D HA 0.054 4.694 4.640 0.000 0.000 0.266 558 D C 0.019 176.321 176.300 0.004 0.000 1.293 558 D CA 0.394 54.412 54.000 0.030 0.000 0.926 558 D CB 0.440 41.301 40.800 0.102 0.000 1.090 558 D HN 0.748 nan 8.370 nan 0.000 0.502 559 E N 3.817 124.012 120.200 -0.010 0.000 2.210 559 E HA 0.463 4.813 4.350 0.000 0.000 0.266 559 E C -0.662 175.915 176.600 -0.039 0.000 0.883 559 E CA -0.798 55.588 56.400 -0.023 0.000 0.761 559 E CB 1.166 30.870 29.700 0.006 0.000 1.156 559 E HN 0.351 nan 8.360 nan 0.000 0.412 560 R N 2.799 123.236 120.500 -0.105 0.000 2.808 560 R HA 0.301 4.641 4.340 0.000 0.000 0.272 560 R C -0.906 175.303 176.300 -0.151 0.000 0.995 560 R CA -0.945 55.067 56.100 -0.146 0.000 0.917 560 R CB 1.911 32.043 30.300 -0.279 0.000 1.217 560 R HN 0.515 nan 8.270 nan 0.000 0.471 561 Q N 2.155 121.880 119.800 -0.125 0.000 2.390 561 Q HA 0.389 4.730 4.340 0.000 0.000 0.249 561 Q C -0.873 174.977 176.000 -0.250 0.000 0.996 561 Q CA -0.151 55.566 55.803 -0.144 0.000 0.899 561 Q CB 0.958 29.648 28.738 -0.079 0.000 1.216 561 Q HN 0.275 nan 8.270 nan 0.000 0.465 562 L N 1.763 122.826 121.223 -0.266 0.000 2.341 562 L HA 0.597 4.938 4.340 0.000 0.000 0.267 562 L C -0.649 176.160 176.870 -0.101 0.000 1.009 562 L CA -1.001 53.728 54.840 -0.186 0.000 0.819 562 L CB 1.235 43.218 42.059 -0.126 0.000 1.323 562 L HN 0.407 nan 8.230 nan 0.000 0.425 563 F N -0.268 119.840 119.950 0.263 0.000 2.385 563 F HA 0.380 4.907 4.527 0.000 0.000 0.336 563 F C 0.065 176.080 175.800 0.358 0.000 1.100 563 F CA -0.254 57.934 58.000 0.314 0.000 1.116 563 F CB 0.932 40.067 39.000 0.225 0.000 1.166 563 F HN 0.381 nan 8.300 nan 0.000 0.511 564 H N 1.043 120.393 119.070 0.466 0.000 3.092 564 H HA 0.461 5.017 4.556 0.000 0.000 0.308 564 H C -0.108 175.479 175.328 0.433 0.000 1.047 564 H CA -0.595 55.593 56.048 0.233 0.000 1.466 564 H CB 0.790 30.493 29.762 -0.097 0.000 1.597 564 H HN 0.748 nan 8.280 nan 0.000 0.512 565 G N 3.116 111.971 108.800 0.093 0.000 2.378 565 G HA2 0.412 4.372 3.960 0.000 0.000 0.255 565 G HA3 0.412 4.372 3.960 0.000 0.000 0.255 565 G C -0.354 174.640 174.900 0.157 0.000 1.270 565 G CA 0.089 45.336 45.100 0.244 0.000 0.876 565 G HN 0.594 nan 8.290 nan 0.000 0.521 566 T N 0.265 115.040 114.554 0.368 0.000 2.812 566 T HA 0.591 4.941 4.350 0.000 0.000 0.294 566 T C 0.289 175.221 174.700 0.387 0.000 1.159 566 T CA -0.472 61.872 62.100 0.408 0.000 1.008 566 T CB 1.247 70.460 68.868 0.576 0.000 1.289 566 T HN 0.474 nan 8.240 nan 0.000 0.514 567 S N 0.984 116.957 115.700 0.455 0.000 2.592 567 S HA 0.480 4.951 4.470 0.000 0.000 0.271 567 S C 1.551 176.271 174.600 0.201 0.000 1.326 567 S CA -0.127 58.223 58.200 0.251 0.000 1.024 567 S CB 1.138 64.415 63.200 0.129 0.000 0.921 567 S HN 0.839 nan 8.310 nan 0.000 0.527 568 A N 2.007 124.868 122.820 0.068 0.000 1.972 568 A HA -0.103 4.217 4.320 0.000 0.000 0.219 568 A C 1.892 179.473 177.584 -0.005 0.000 1.169 568 A CA 1.581 53.645 52.037 0.045 0.000 0.635 568 A CB -1.051 17.945 19.000 -0.006 0.000 0.810 568 A HN 0.901 nan 8.150 nan 0.000 0.446 569 I N -4.565 115.916 120.570 -0.149 0.000 2.530 569 I HA -0.167 4.003 4.170 0.000 0.000 0.257 569 I C 1.680 177.641 176.117 -0.260 0.000 1.179 569 I CA 1.458 62.600 61.300 -0.264 0.000 1.440 569 I CB -0.503 37.233 38.000 -0.439 0.000 1.087 569 I HN 0.128 nan 8.210 nan 0.000 0.440 570 F N 0.740 120.746 119.950 0.093 0.000 2.789 570 F HA 0.158 4.685 4.527 0.000 0.000 0.300 570 F C 2.251 178.120 175.800 0.115 0.000 1.132 570 F CA 0.152 58.208 58.000 0.094 0.000 1.404 570 F CB -0.756 38.318 39.000 0.124 0.000 1.114 570 F HN -0.127 nan 8.300 nan 0.000 0.584 571 V N 0.179 120.272 119.914 0.299 0.000 2.255 571 V HA -0.301 3.820 4.120 0.000 0.000 0.247 571 V C 1.986 178.203 176.094 0.205 0.000 1.051 571 V CA 2.235 64.739 62.300 0.340 0.000 1.018 571 V CB -0.397 31.541 31.823 0.191 0.000 0.641 571 V HN 0.177 nan 8.190 nan 0.000 0.445 572 D N -0.135 120.336 120.400 0.118 0.000 2.183 572 D HA -0.016 4.624 4.640 0.000 0.000 0.203 572 D C 2.181 178.403 176.300 -0.131 0.000 0.969 572 D CA 1.345 55.367 54.000 0.036 0.000 0.842 572 D CB -0.313 40.628 40.800 0.234 0.000 0.957 572 D HN 0.408 nan 8.370 nan 0.000 0.484 573 A N 0.619 123.429 122.820 -0.016 0.000 1.902 573 A HA -0.153 4.167 4.320 0.000 0.000 0.217 573 A C 2.311 179.783 177.584 -0.187 0.000 1.181 573 A CA 0.950 52.959 52.037 -0.046 0.000 0.623 573 A CB -0.683 18.360 19.000 0.071 0.000 0.818 573 A HN 0.201 nan 8.150 nan 0.000 0.443 574 I N -0.706 119.724 120.570 -0.233 0.000 2.202 574 I HA -0.304 3.866 4.170 0.000 0.000 0.242 574 I C 2.463 178.219 176.117 -0.602 0.000 1.091 574 I CA 1.106 62.077 61.300 -0.548 0.000 1.368 574 I CB -0.470 36.992 38.000 -0.897 0.000 1.058 574 I HN 0.369 nan 8.210 nan 0.000 0.410 575 C N 0.024 119.017 119.300 -0.510 0.000 2.411 575 C HA -0.207 4.253 4.460 0.000 0.000 0.279 575 C C 2.809 177.319 174.990 -0.801 0.000 1.288 575 C CA 1.155 59.775 59.018 -0.664 0.000 1.764 575 C CB -1.129 26.078 27.740 -0.889 0.000 1.974 575 C HN 0.557 nan 8.230 nan 0.000 0.498 576 Q N 0.004 119.363 119.800 -0.735 0.000 2.165 576 Q HA -0.092 4.249 4.340 0.000 0.000 0.197 576 Q C 1.998 177.908 176.000 -0.150 0.000 0.952 576 Q CA 1.160 56.755 55.803 -0.347 0.000 0.848 576 Q CB 0.053 28.724 28.738 -0.112 0.000 0.931 576 Q HN 0.878 nan 8.270 nan 0.000 0.470 577 Q N -0.640 119.053 119.800 -0.178 0.000 2.127 577 Q HA 0.257 4.597 4.340 0.000 0.000 0.222 577 Q C -0.442 175.483 176.000 -0.125 0.000 0.794 577 Q CA -0.434 55.310 55.803 -0.099 0.000 1.010 577 Q CB 0.667 29.368 28.738 -0.062 0.000 1.170 577 Q HN 0.065 nan 8.270 nan 0.000 0.479 578 N N 0.265 118.817 118.700 -0.247 0.000 5.617 578 N HA -0.168 4.572 4.740 0.000 0.000 0.380 578 N C -1.160 174.146 175.510 -0.340 0.000 1.335 578 N CA 0.319 53.194 53.050 -0.292 0.000 2.459 578 N CB -0.498 37.967 38.487 -0.036 0.000 0.592 578 N HN 0.257 nan 8.380 nan 0.000 0.666 579 F N 0.754 120.582 119.950 -0.204 0.000 2.595 579 F HA 0.170 4.697 4.527 0.000 0.000 0.359 579 F C 1.365 177.096 175.800 -0.116 0.000 1.147 579 F CA 0.493 58.363 58.000 -0.217 0.000 1.341 579 F CB 0.321 39.159 39.000 -0.270 0.000 1.104 579 F HN 0.285 nan 8.300 nan 0.000 0.603 580 D N 3.620 124.052 120.400 0.052 0.000 2.478 580 D HA 0.058 4.698 4.640 0.000 0.000 0.240 580 D C 0.296 176.553 176.300 -0.071 0.000 1.364 580 D CA -0.772 53.205 54.000 -0.037 0.000 0.987 580 D CB 0.410 41.131 40.800 -0.131 0.000 1.328 580 D HN 0.564 nan 8.370 nan 0.000 0.584 581 W N 4.204 125.497 121.300 -0.011 0.000 2.538 581 W HA -0.008 4.653 4.660 0.000 0.000 0.254 581 W C 0.471 176.986 176.519 -0.008 0.000 1.249 581 W CA 0.031 57.371 57.345 -0.009 0.000 1.253 581 W CB -0.487 28.984 29.460 0.019 0.000 1.130 581 W HN 0.286 nan 8.180 nan 0.000 0.618 582 R N 0.735 120.810 120.500 -0.709 0.000 2.297 582 R HA 0.036 4.376 4.340 0.000 0.000 0.197 582 R C 2.228 178.363 176.300 -0.274 0.000 0.943 582 R CA 0.424 56.127 56.100 -0.661 0.000 1.038 582 R CB -0.132 29.634 30.300 -0.890 0.000 0.957 582 R HN 0.037 nan 8.270 nan 0.000 0.484 583 V N 0.242 120.034 119.914 -0.204 0.000 2.220 583 V HA -0.360 3.761 4.120 0.000 0.000 0.246 583 V C 2.061 178.123 176.094 -0.053 0.000 1.049 583 V CA 1.896 64.124 62.300 -0.120 0.000 1.003 583 V CB -0.270 31.451 31.823 -0.170 0.000 0.634 583 V HN 0.456 nan 8.190 nan 0.000 0.444 584 C N -0.843 118.432 119.300 -0.042 0.000 2.634 584 C HA 0.579 5.040 4.460 0.000 0.000 0.268 584 C C 1.357 176.364 174.990 0.029 0.000 1.322 584 C CA -0.053 58.971 59.018 0.010 0.000 1.737 584 C CB -1.114 26.647 27.740 0.035 0.000 1.976 584 C HN 0.957 nan 8.230 nan 0.000 0.547 585 G N 0.355 109.188 108.800 0.055 0.000 2.760 585 G HA2 -0.055 3.906 3.960 0.000 0.000 0.246 585 G HA3 -0.055 3.906 3.960 0.000 0.000 0.246 585 G C -0.915 174.132 174.900 0.244 0.000 1.359 585 G CA -0.310 44.898 45.100 0.179 0.000 0.861 585 G HN 0.352 nan 8.290 nan 0.000 0.541 586 V N 1.093 121.184 119.914 0.296 0.000 2.540 586 V HA 0.619 4.739 4.120 0.000 0.000 0.302 586 V C 0.055 176.263 176.094 0.189 0.000 1.035 586 V CA -0.468 61.948 62.300 0.194 0.000 0.873 586 V CB 1.787 33.701 31.823 0.150 0.000 0.992 586 V HN 0.938 nan 8.190 nan 0.000 0.428 587 H N 3.407 122.482 119.070 0.008 0.000 2.708 587 H HA 0.584 5.140 4.556 0.000 0.000 0.320 587 H C 0.568 175.881 175.328 -0.025 0.000 0.991 587 H CA 0.473 56.525 56.048 0.007 0.000 1.243 587 H CB 1.435 31.208 29.762 0.019 0.000 1.446 587 H HN 0.943 nan 8.280 nan 0.000 0.502 588 G N 3.046 111.772 108.800 -0.123 0.000 2.742 588 G HA2 -0.332 3.629 3.960 0.000 0.000 0.255 588 G HA3 -0.332 3.629 3.960 0.000 0.000 0.255 588 G C 0.364 175.172 174.900 -0.153 0.000 1.322 588 G CA 0.018 44.986 45.100 -0.221 0.000 0.967 588 G HN 0.717 nan 8.290 nan 0.000 0.556 589 T N 0.377 114.820 114.554 -0.185 0.000 3.843 589 T HA 0.571 4.921 4.350 0.000 0.000 0.227 589 T C 0.835 175.369 174.700 -0.278 0.000 1.043 589 T CA 0.862 62.838 62.100 -0.208 0.000 1.012 589 T CB -0.348 68.400 68.868 -0.200 0.000 1.279 589 T HN 1.702 nan 8.240 nan 0.000 0.730 590 S N 0.559 116.141 115.700 -0.197 0.000 2.614 590 S HA 0.300 4.770 4.470 0.000 0.000 0.265 590 S C 0.040 174.518 174.600 -0.203 0.000 1.303 590 S CA -0.746 57.382 58.200 -0.120 0.000 1.000 590 S CB 0.298 63.506 63.200 0.014 0.000 0.935 590 S HN 0.416 nan 8.310 nan 0.000 0.551 591 Y N 0.892 121.282 120.300 0.150 0.000 2.532 591 Y HA 0.497 5.047 4.550 0.000 0.000 0.283 591 Y C 1.380 177.314 175.900 0.056 0.000 1.181 591 Y CA 0.390 58.507 58.100 0.028 0.000 1.256 591 Y CB -0.161 38.284 38.460 -0.026 0.000 1.112 591 Y HN 1.216 nan 8.280 nan 0.000 0.521 592 G N 0.100 109.012 108.800 0.186 0.000 2.334 592 G HA2 -0.041 3.919 3.960 0.000 0.000 0.566 592 G HA3 -0.041 3.919 3.960 0.000 0.000 0.566 592 G C -1.106 173.806 174.900 0.020 0.000 1.413 592 G CA -1.318 43.918 45.100 0.227 0.000 0.993 592 G HN 0.007 nan 8.290 nan 0.000 0.642 593 K N 1.040 121.401 120.400 -0.065 0.000 2.142 593 K HA 0.505 4.825 4.320 0.000 0.000 0.250 593 K C 0.580 176.399 176.600 -1.302 0.000 1.148 593 K CA 0.362 56.277 56.287 -0.620 0.000 1.040 593 K CB 0.815 32.970 32.500 -0.575 0.000 1.569 593 K HN 0.994 nan 8.250 nan 0.000 0.361 594 G N 0.080 108.196 108.800 -1.139 0.000 2.721 594 G HA2 0.239 4.200 3.960 0.000 0.000 0.296 594 G HA3 0.239 4.200 3.960 0.000 0.000 0.296 594 G C -1.018 173.640 174.900 -0.403 0.000 1.383 594 G CA -0.582 43.800 45.100 -1.197 0.000 0.788 594 G HN 0.225 nan 8.290 nan 0.000 0.500 595 S N -0.741 114.871 115.700 -0.146 0.000 2.580 595 S HA 0.539 5.010 4.470 0.000 0.000 0.274 595 S C -1.190 173.315 174.600 -0.159 0.000 1.329 595 S CA 0.033 58.230 58.200 -0.005 0.000 1.036 595 S CB 0.534 63.724 63.200 -0.017 0.000 0.919 595 S HN 0.326 nan 8.310 nan 0.000 0.515 596 Y N 0.917 120.937 120.300 -0.466 0.000 2.409 596 Y HA 0.666 5.216 4.550 0.000 0.000 0.339 596 Y C -0.417 175.041 175.900 -0.737 0.000 1.033 596 Y CA -1.084 56.793 58.100 -0.371 0.000 1.094 596 Y CB 1.071 39.384 38.460 -0.244 0.000 1.210 596 Y HN 0.539 nan 8.280 nan 0.000 0.456 597 F N 0.518 120.547 119.950 0.133 0.000 2.631 597 F HA 0.794 5.321 4.527 0.000 0.000 0.308 597 F C -0.454 175.459 175.800 0.188 0.000 1.097 597 F CA -1.185 56.889 58.000 0.123 0.000 0.952 597 F CB 1.804 40.783 39.000 -0.034 0.000 1.307 597 F HN 0.475 nan 8.300 nan 0.000 0.450 598 A N 1.659 124.710 122.820 0.386 0.000 2.386 598 A HA 0.628 4.948 4.320 0.000 0.000 0.311 598 A C 0.689 178.485 177.584 0.353 0.000 1.068 598 A CA -0.752 51.479 52.037 0.323 0.000 0.743 598 A CB 1.764 20.967 19.000 0.338 0.000 1.258 598 A HN 0.962 nan 8.150 nan 0.000 0.429 599 R N 0.429 121.102 120.500 0.289 0.000 2.081 599 R HA -0.095 4.245 4.340 0.000 0.000 0.235 599 R C -0.711 175.783 176.300 0.324 0.000 1.131 599 R CA 1.530 57.785 56.100 0.258 0.000 0.960 599 R CB 0.075 30.488 30.300 0.189 0.000 0.856 599 R HN 0.764 nan 8.270 nan 0.000 0.436 600 D N -0.354 120.182 120.400 0.226 0.000 2.329 600 D HA 0.171 4.812 4.640 0.000 0.000 0.232 600 D C 0.399 176.662 176.300 -0.061 0.000 1.088 600 D CA 0.160 54.209 54.000 0.082 0.000 0.835 600 D CB 1.808 42.623 40.800 0.026 0.000 1.078 600 D HN 0.209 nan 8.370 nan 0.000 0.495 601 A N 2.969 125.424 122.820 -0.608 0.000 1.940 601 A HA -0.264 4.056 4.320 0.000 0.000 0.221 601 A C 2.079 179.334 177.584 -0.548 0.000 1.190 601 A CA 2.361 53.697 52.037 -1.167 0.000 0.647 601 A CB -0.504 17.449 19.000 -1.744 0.000 0.821 601 A HN 0.626 nan 8.150 nan 0.000 0.457 602 A N -2.168 120.397 122.820 -0.425 0.000 1.978 602 A HA -0.164 4.156 4.320 0.000 0.000 0.220 602 A C 2.119 179.697 177.584 -0.011 0.000 1.170 602 A CA 1.765 53.651 52.037 -0.250 0.000 0.636 602 A CB -0.676 18.189 19.000 -0.226 0.000 0.810 602 A HN 0.768 nan 8.150 nan 0.000 0.448 603 Y N 0.287 120.567 120.300 -0.034 0.000 2.395 603 Y HA -0.032 4.518 4.550 0.000 0.000 0.293 603 Y C 2.576 178.606 175.900 0.216 0.000 1.123 603 Y CA 1.399 59.554 58.100 0.092 0.000 1.227 603 Y CB 0.047 38.560 38.460 0.087 0.000 1.012 603 Y HN 0.294 nan 8.280 nan 0.000 0.552 604 S N -1.005 114.859 115.700 0.273 0.000 2.453 604 S HA -0.168 4.303 4.470 0.000 0.000 0.231 604 S C 1.557 176.339 174.600 0.303 0.000 1.005 604 S CA 0.990 59.375 58.200 0.309 0.000 0.949 604 S CB -0.496 62.873 63.200 0.282 0.000 0.774 604 S HN 0.634 nan 8.310 nan 0.000 0.510 605 H N 1.669 120.804 119.070 0.108 0.000 2.289 605 H HA -0.216 4.341 4.556 0.000 0.000 0.294 605 H C 1.913 177.275 175.328 0.056 0.000 1.095 605 H CA 2.501 58.619 56.048 0.116 0.000 1.256 605 H CB -0.751 29.060 29.762 0.081 0.000 1.359 605 H HN 0.565 nan 8.280 nan 0.000 0.487 606 H N -1.118 117.814 119.070 -0.230 0.000 2.400 606 H HA -0.240 4.316 4.556 0.000 0.000 0.295 606 H C 1.388 176.383 175.328 -0.554 0.000 1.118 606 H CA 2.387 58.156 56.048 -0.465 0.000 1.256 606 H CB -0.367 29.027 29.762 -0.613 0.000 1.365 606 H HN 0.516 nan 8.280 nan 0.000 0.502 607 Y N -0.792 119.469 120.300 -0.065 0.000 2.523 607 Y HA 0.199 4.749 4.550 0.000 0.000 0.279 607 Y C 1.179 177.069 175.900 -0.016 0.000 1.139 607 Y CA 0.372 58.440 58.100 -0.052 0.000 1.296 607 Y CB 0.444 38.875 38.460 -0.048 0.000 1.045 607 Y HN 0.015 nan 8.280 nan 0.000 0.538 608 S N 1.949 117.706 115.700 0.095 0.000 3.919 608 S HA 0.101 4.571 4.470 0.000 0.000 0.245 608 S C 0.041 174.733 174.600 0.153 0.000 1.344 608 S CA -0.474 57.844 58.200 0.196 0.000 0.896 608 S CB -0.589 62.819 63.200 0.347 0.000 1.557 608 S HN 0.175 nan 8.310 nan 0.000 0.468 609 K N 1.975 122.417 120.400 0.070 0.000 2.379 609 K HA 0.326 4.646 4.320 0.000 0.000 0.284 609 K C 0.151 176.727 176.600 -0.041 0.000 1.044 609 K CA -0.025 56.258 56.287 -0.008 0.000 0.974 609 K CB 0.813 33.305 32.500 -0.014 0.000 0.962 609 K HN 0.316 nan 8.250 nan 0.000 0.474 610 S N 1.221 116.840 115.700 -0.136 0.000 2.595 610 S HA 0.235 4.705 4.470 0.000 0.000 0.281 610 S C -0.421 174.067 174.600 -0.188 0.000 1.117 610 S CA -0.768 57.283 58.200 -0.249 0.000 0.873 610 S CB 1.272 64.121 63.200 -0.586 0.000 1.108 610 S HN 0.563 nan 8.310 nan 0.000 0.477 611 D N 0.953 121.256 120.400 -0.162 0.000 2.392 611 D HA 0.086 4.726 4.640 0.000 0.000 0.206 611 D C 1.460 177.678 176.300 -0.138 0.000 1.046 611 D CA 0.807 54.733 54.000 -0.124 0.000 0.865 611 D CB 0.339 41.086 40.800 -0.089 0.000 0.969 611 D HN 0.648 nan 8.370 nan 0.000 0.509 612 T N -2.390 112.053 114.554 -0.185 0.000 3.145 612 T HA 0.129 4.479 4.350 0.000 0.000 0.255 612 T C 1.005 175.592 174.700 -0.189 0.000 1.039 612 T CA -0.074 61.930 62.100 -0.160 0.000 0.928 612 T CB 0.682 69.470 68.868 -0.132 0.000 1.029 612 T HN -0.034 nan 8.240 nan 0.000 0.554 613 Q N -0.370 119.265 119.800 -0.276 0.000 2.204 613 Q HA -0.167 4.173 4.340 0.000 0.000 0.158 613 Q C -0.399 175.477 176.000 -0.206 0.000 0.604 613 Q CA 1.650 57.336 55.803 -0.195 0.000 1.414 613 Q CB -2.098 26.598 28.738 -0.071 0.000 1.448 613 Q HN 0.597 nan 8.270 nan 0.000 0.905 614 T N 1.469 115.871 114.554 -0.253 0.000 2.761 614 T HA 0.261 4.611 4.350 0.000 0.000 0.296 614 T C -0.371 174.078 174.700 -0.417 0.000 0.934 614 T CA 0.049 62.009 62.100 -0.234 0.000 1.091 614 T CB 0.316 69.102 68.868 -0.138 0.000 0.896 614 T HN 0.147 nan 8.240 nan 0.000 0.515 615 H N 1.611 120.437 119.070 -0.408 0.000 2.670 615 H HA 0.572 5.128 4.556 0.000 0.000 0.361 615 H C 0.008 175.189 175.328 -0.245 0.000 1.169 615 H CA -0.663 55.134 56.048 -0.417 0.000 1.198 615 H CB 2.160 31.486 29.762 -0.727 0.000 1.700 615 H HN 0.501 nan 8.280 nan 0.000 0.542 619 L N 3.399 124.917 121.223 0.492 0.000 2.260 619 L HA 0.861 5.201 4.340 0.000 0.000 0.289 619 L C -0.268 176.769 176.870 0.279 0.000 1.057 619 L CA -0.147 54.812 54.840 0.198 0.000 0.811 619 L CB 0.535 42.653 42.059 0.098 0.000 1.184 619 L HN 0.636 nan 8.230 nan 0.000 0.429 620 A N 5.516 128.436 122.820 0.166 0.000 2.320 620 A HA 0.696 5.017 4.320 0.000 0.000 0.334 620 A C -0.341 177.220 177.584 -0.038 0.000 1.147 620 A CA -0.787 51.312 52.037 0.104 0.000 0.820 620 A CB 0.769 19.795 19.000 0.044 0.000 1.218 620 A HN 0.706 nan 8.150 nan 0.000 0.482 621 R N 1.196 121.683 120.500 -0.022 0.000 2.198 621 R HA 0.526 4.867 4.340 0.000 0.000 0.339 621 R C -1.580 174.702 176.300 -0.030 0.000 1.020 621 R CA -0.099 55.989 56.100 -0.020 0.000 0.864 621 R CB 0.614 30.898 30.300 -0.027 0.000 1.105 621 R HN 0.476 nan 8.270 nan 0.000 0.463 622 V N 6.769 126.635 119.914 -0.079 0.000 2.487 622 V HA 0.268 4.388 4.120 0.000 0.000 0.298 622 V C 0.046 176.096 176.094 -0.072 0.000 1.028 622 V CA -0.807 61.395 62.300 -0.164 0.000 0.860 622 V CB 1.851 33.361 31.823 -0.522 0.000 0.991 622 V HN 0.695 nan 8.190 nan 0.000 0.427 623 L N 5.668 126.873 121.223 -0.030 0.000 2.404 623 L HA 0.160 4.500 4.340 0.000 0.000 0.277 623 L C 1.348 178.183 176.870 -0.058 0.000 1.184 623 L CA -0.129 54.654 54.840 -0.095 0.000 1.013 623 L CB 0.753 42.682 42.059 -0.216 0.000 1.318 623 L HN 0.775 nan 8.230 nan 0.000 0.435 624 V N -0.009 119.882 119.914 -0.038 0.000 2.951 624 V HA 0.267 4.387 4.120 0.000 0.000 0.255 624 V C 1.470 177.693 176.094 0.214 0.000 1.088 624 V CA 0.743 63.093 62.300 0.082 0.000 1.109 624 V CB -0.921 30.931 31.823 0.048 0.000 0.724 624 V HN 0.864 nan 8.190 nan 0.000 0.471 625 G N 1.084 109.954 108.800 0.117 0.000 2.596 625 G HA2 -0.307 3.653 3.960 0.000 0.000 0.295 625 G HA3 -0.307 3.653 3.960 0.000 0.000 0.295 625 G C -0.204 174.744 174.900 0.079 0.000 1.240 625 G CA 0.611 45.748 45.100 0.062 0.000 0.985 625 G HN 0.770 nan 8.290 nan 0.000 0.555 626 E N 0.533 120.744 120.200 0.019 0.000 2.216 626 E HA 0.575 4.925 4.350 0.000 0.000 0.279 626 E C -0.468 176.227 176.600 0.158 0.000 0.997 626 E CA -0.257 56.101 56.400 -0.070 0.000 0.817 626 E CB 1.172 30.809 29.700 -0.105 0.000 1.096 626 E HN 0.557 nan 8.360 nan 0.000 0.393 627 F N -0.032 120.013 119.950 0.158 0.000 2.603 627 F HA 0.772 5.299 4.527 0.000 0.000 0.317 627 F C -0.860 174.755 175.800 -0.309 0.000 1.066 627 F CA -1.343 56.655 58.000 -0.003 0.000 0.941 627 F CB 0.845 39.850 39.000 0.009 0.000 1.291 627 F HN 0.245 nan 8.300 nan 0.000 0.472 628 V N 1.427 121.188 119.914 -0.255 0.000 3.102 628 V HA 0.540 4.660 4.120 0.000 0.000 0.312 628 V C -0.404 175.599 176.094 -0.153 0.000 1.135 628 V CA -1.236 60.794 62.300 -0.451 0.000 1.022 628 V CB 2.316 33.531 31.823 -1.015 0.000 1.056 628 V HN 0.906 nan 8.190 nan 0.000 0.436 629 R N 1.883 122.317 120.500 -0.109 0.000 2.585 629 R HA 0.274 4.614 4.340 0.000 0.000 0.275 629 R C 0.508 176.860 176.300 0.087 0.000 1.018 629 R CA 0.787 56.850 56.100 -0.062 0.000 1.072 629 R CB 0.518 30.794 30.300 -0.039 0.000 0.953 629 R HN 0.972 nan 8.270 nan 0.000 0.419 630 G N 1.745 110.581 108.800 0.060 0.000 2.616 630 G HA2 0.057 4.018 3.960 0.000 0.000 0.268 630 G HA3 0.057 4.018 3.960 0.000 0.000 0.268 630 G C -0.520 174.442 174.900 0.104 0.000 1.213 630 G CA -0.304 44.953 45.100 0.262 0.000 0.926 630 G HN 0.669 nan 8.290 nan 0.000 0.523 631 N N -1.206 117.331 118.700 -0.271 0.000 2.504 631 N HA 0.290 5.031 4.740 0.000 0.000 0.268 631 N C 0.792 176.027 175.510 -0.459 0.000 1.184 631 N CA -0.047 52.642 53.050 -0.602 0.000 0.875 631 N CB 1.914 39.628 38.487 -1.289 0.000 1.630 631 N HN 0.429 nan 8.380 nan 0.000 0.486 632 A N 1.305 123.958 122.820 -0.278 0.000 2.019 632 A HA -0.115 4.205 4.320 0.000 0.000 0.219 632 A C 1.798 179.324 177.584 -0.097 0.000 1.164 632 A CA 2.171 54.121 52.037 -0.145 0.000 0.644 632 A CB -0.524 18.399 19.000 -0.127 0.000 0.805 632 A HN 0.742 nan 8.150 nan 0.000 0.449 633 S N -1.181 114.418 115.700 -0.167 0.000 2.522 633 S HA 0.163 4.633 4.470 0.000 0.000 0.227 633 S C 0.186 174.855 174.600 0.115 0.000 0.986 633 S CA -0.321 57.856 58.200 -0.039 0.000 0.929 633 S CB -0.413 62.758 63.200 -0.047 0.000 0.769 633 S HN 0.174 nan 8.310 nan 0.000 0.529 634 F N 2.886 122.862 119.950 0.042 0.000 2.504 634 F HA 0.313 4.840 4.527 0.000 0.000 0.369 634 F C 1.404 177.224 175.800 0.033 0.000 1.082 634 F CA -1.805 56.196 58.000 0.001 0.000 1.216 634 F CB 0.965 39.959 39.000 -0.011 0.000 1.108 634 F HN 0.042 nan 8.300 nan 0.000 0.554 635 V N 1.238 121.226 119.914 0.124 0.000 3.660 635 V HA 0.347 4.468 4.120 0.000 0.000 0.276 635 V C 0.240 176.234 176.094 -0.168 0.000 1.317 635 V CA 0.131 62.476 62.300 0.075 0.000 1.097 635 V CB -0.742 31.134 31.823 0.089 0.000 0.863 635 V HN 0.801 nan 8.190 nan 0.000 0.438 636 R N -1.240 118.859 120.500 -0.668 0.000 2.712 636 R HA 0.623 4.963 4.340 0.000 0.000 0.272 636 R C -3.481 172.092 176.300 -1.213 0.000 1.032 636 R CA -1.669 53.776 56.100 -1.093 0.000 0.874 636 R CB 0.419 30.404 30.300 -0.525 0.000 1.256 636 R HN -0.037 nan 8.270 nan 0.000 0.468 637 P HA 0.235 nan 4.420 nan 0.000 0.274 637 P C -2.399 174.681 177.300 -0.366 0.000 1.231 637 P CA -1.248 61.496 63.100 -0.593 0.000 0.790 637 P CB 0.113 31.702 31.700 -0.185 0.000 0.951 638 P HA 0.150 nan 4.420 nan 0.000 0.274 638 P C -0.700 176.678 177.300 0.130 0.000 1.256 638 P CA -0.335 62.664 63.100 -0.168 0.000 0.795 638 P CB 0.381 31.899 31.700 -0.303 0.000 1.038 639 A N 1.785 124.580 122.820 -0.042 0.000 2.462 639 A HA 0.117 4.438 4.320 0.000 0.000 0.243 639 A C 0.405 177.807 177.584 -0.303 0.000 1.076 639 A CA -0.247 51.497 52.037 -0.489 0.000 0.773 639 A CB -0.411 18.249 19.000 -0.566 0.000 1.010 639 A HN 0.389 nan 8.150 nan 0.000 0.493 640 K N 2.491 122.532 120.400 -0.598 0.000 2.378 640 K HA 0.162 4.483 4.320 0.000 0.000 0.288 640 K C -0.291 176.169 176.600 -0.235 0.000 1.057 640 K CA -0.041 55.880 56.287 -0.610 0.000 0.971 640 K CB 0.419 32.188 32.500 -1.219 0.000 0.975 640 K HN 0.779 nan 8.250 nan 0.000 0.475 641 E N 1.146 121.324 120.200 -0.036 0.000 2.392 641 E HA 0.276 4.626 4.350 0.000 0.000 0.259 641 E C 1.188 177.856 176.600 0.113 0.000 1.108 641 E CA -0.025 56.386 56.400 0.017 0.000 0.916 641 E CB 0.455 30.171 29.700 0.026 0.000 0.989 641 E HN 0.680 nan 8.360 nan 0.000 0.432 642 G N -0.131 108.706 108.800 0.062 0.000 2.900 642 G HA2 -0.299 3.661 3.960 0.000 0.000 0.223 642 G HA3 -0.299 3.661 3.960 0.000 0.000 0.223 642 G C -0.417 174.519 174.900 0.059 0.000 1.293 642 G CA -0.089 45.038 45.100 0.046 0.000 0.792 642 G HN 0.467 nan 8.290 nan 0.000 0.527 643 W N 2.644 123.859 121.300 -0.141 0.000 2.223 643 W HA 0.577 5.238 4.660 0.000 0.000 0.334 643 W C 0.898 177.320 176.519 -0.162 0.000 1.334 643 W CA 0.335 57.588 57.345 -0.153 0.000 1.246 643 W CB 0.340 29.681 29.460 -0.199 0.000 1.184 643 W HN 0.204 nan 8.180 nan 0.000 0.563 644 S N 3.346 119.101 115.700 0.092 0.000 2.457 644 S HA -0.063 4.407 4.470 0.000 0.000 0.294 644 S C 0.651 175.251 174.600 -0.001 0.000 1.201 644 S CA -0.098 58.115 58.200 0.021 0.000 1.112 644 S CB -0.663 62.543 63.200 0.010 0.000 1.018 644 S HN 0.616 nan 8.310 nan 0.000 0.511 645 N N 1.467 120.111 118.700 -0.094 0.000 2.735 645 N HA -0.223 4.518 4.740 0.000 0.000 0.248 645 N C -0.428 174.956 175.510 -0.209 0.000 1.083 645 N CA 0.820 53.777 53.050 -0.154 0.000 0.703 645 N CB -0.807 37.685 38.487 0.008 0.000 1.005 645 N HN 0.733 nan 8.380 nan 0.000 0.550 646 A N 0.166 122.774 122.820 -0.354 0.000 2.324 646 A HA 0.751 5.071 4.320 0.000 0.000 0.330 646 A C -0.478 176.648 177.584 -0.763 0.000 1.165 646 A CA -0.337 51.456 52.037 -0.407 0.000 0.813 646 A CB 0.661 19.403 19.000 -0.432 0.000 1.197 646 A HN 0.216 nan 8.150 nan 0.000 0.484 647 F N -0.030 119.695 119.950 -0.375 0.000 2.561 647 F HA 0.527 5.054 4.527 0.000 0.000 0.321 647 F C -0.230 175.319 175.800 -0.418 0.000 1.065 647 F CA -0.422 57.368 58.000 -0.350 0.000 0.934 647 F CB 1.339 40.212 39.000 -0.211 0.000 1.215 647 F HN 0.568 nan 8.300 nan 0.000 0.471 648 Y N 1.224 121.475 120.300 -0.083 0.000 2.385 648 Y HA 0.015 4.566 4.550 0.000 0.000 0.346 648 Y C 1.340 177.220 175.900 -0.033 0.000 1.270 648 Y CA 0.239 58.279 58.100 -0.099 0.000 1.472 648 Y CB 0.364 38.777 38.460 -0.078 0.000 1.354 648 Y HN 0.562 nan 8.280 nan 0.000 0.611 649 D N -0.719 119.782 120.400 0.168 0.000 2.338 649 D HA 0.033 4.673 4.640 0.000 0.000 0.208 649 D C 0.179 176.593 176.300 0.191 0.000 0.997 649 D CA 0.852 54.923 54.000 0.119 0.000 0.880 649 D CB 0.348 41.190 40.800 0.071 0.000 0.980 649 D HN 0.440 nan 8.370 nan 0.000 0.509 650 S N -1.110 114.746 115.700 0.260 0.000 2.643 650 S HA 0.529 4.999 4.470 0.000 0.000 0.270 650 S C -1.150 173.609 174.600 0.265 0.000 1.166 650 S CA -0.893 57.484 58.200 0.295 0.000 0.815 650 S CB 1.989 65.346 63.200 0.262 0.000 1.139 650 S HN 0.069 nan 8.310 nan 0.000 0.472 651 C N 1.477 120.910 119.300 0.221 0.000 2.561 651 C HA 0.964 5.424 4.460 0.000 0.000 0.319 651 C C 0.278 175.161 174.990 -0.178 0.000 1.198 651 C CA -0.118 58.954 59.018 0.090 0.000 1.665 651 C CB 0.991 28.892 27.740 0.267 0.000 2.258 651 C HN 1.018 nan 8.230 nan 0.000 0.493 652 V N 1.627 121.335 119.914 -0.344 0.000 3.164 652 V HA 0.681 4.801 4.120 0.000 0.000 0.313 652 V C 0.436 176.037 176.094 -0.820 0.000 1.188 652 V CA -0.501 61.389 62.300 -0.683 0.000 1.058 652 V CB 1.720 32.988 31.823 -0.926 0.000 1.110 652 V HN 0.856 nan 8.190 nan 0.000 0.453 653 N N 0.573 118.692 118.700 -0.969 0.000 2.333 653 N HA 0.050 4.791 4.740 0.000 0.000 0.178 653 N C 0.568 175.786 175.510 -0.487 0.000 1.018 653 N CA 1.142 53.593 53.050 -0.998 0.000 0.882 653 N CB 0.334 38.390 38.487 -0.719 0.000 0.984 653 N HN 0.896 nan 8.380 nan 0.000 0.434 654 S N -0.193 115.258 115.700 -0.415 0.000 2.614 654 S HA 0.356 4.826 4.470 0.000 0.000 0.275 654 S C 0.704 175.194 174.600 -0.183 0.000 1.161 654 S CA -0.503 57.555 58.200 -0.237 0.000 0.969 654 S CB 1.272 64.363 63.200 -0.182 0.000 1.059 654 S HN 0.088 nan 8.310 nan 0.000 0.482 655 V N 3.350 123.229 119.914 -0.058 0.000 2.358 655 V HA 0.013 4.133 4.120 0.000 0.000 0.246 655 V C 2.090 178.254 176.094 0.116 0.000 1.047 655 V CA 2.146 64.512 62.300 0.110 0.000 1.035 655 V CB -1.494 30.377 31.823 0.079 0.000 0.658 655 V HN 0.952 nan 8.190 nan 0.000 0.452 656 S N 0.129 115.847 115.700 0.030 0.000 2.428 656 S HA -0.064 4.406 4.470 0.000 0.000 0.230 656 S C 0.938 175.550 174.600 0.019 0.000 1.014 656 S CA 1.192 59.408 58.200 0.028 0.000 0.957 656 S CB -0.306 62.896 63.200 0.004 0.000 0.784 656 S HN 0.728 nan 8.310 nan 0.000 0.499 657 D N 1.617 122.001 120.400 -0.026 0.000 2.823 657 D HA 0.312 4.952 4.640 0.000 0.000 0.255 657 D C -3.155 173.062 176.300 -0.138 0.000 1.257 657 D CA -1.747 52.225 54.000 -0.048 0.000 0.803 657 D CB 1.127 41.902 40.800 -0.042 0.000 1.384 657 D HN 0.068 nan 8.370 nan 0.000 0.541 658 P HA 0.169 nan 4.420 nan 0.000 0.276 658 P C 0.380 177.460 177.300 -0.365 0.000 1.243 658 P CA -0.115 62.680 63.100 -0.508 0.000 0.768 658 P CB 1.547 32.697 31.700 -0.916 0.000 0.856 659 S N 2.392 117.850 115.700 -0.403 0.000 2.628 659 S HA 0.263 4.733 4.470 0.000 0.000 0.246 659 S C 0.489 174.964 174.600 -0.209 0.000 1.062 659 S CA -0.196 57.886 58.200 -0.197 0.000 1.028 659 S CB 0.002 63.090 63.200 -0.187 0.000 0.985 659 S HN 0.326 nan 8.310 nan 0.000 0.551 660 I N 1.774 122.087 120.570 -0.428 0.000 2.498 660 I HA 0.547 4.717 4.170 0.000 0.000 0.290 660 I C -1.558 174.242 176.117 -0.529 0.000 1.032 660 I CA -0.902 60.223 61.300 -0.291 0.000 1.073 660 I CB 1.989 39.846 38.000 -0.238 0.000 1.251 660 I HN 0.094 nan 8.210 nan 0.000 0.426 661 F N 4.882 124.715 119.950 -0.196 0.000 2.540 661 F HA 0.596 5.124 4.527 0.000 0.000 0.317 661 F C -0.305 175.323 175.800 -0.287 0.000 1.104 661 F CA -1.057 56.802 58.000 -0.236 0.000 0.913 661 F CB 2.084 40.989 39.000 -0.159 0.000 1.170 661 F HN -0.042 nan 8.300 nan 0.000 0.450 662 V N 4.946 124.721 119.914 -0.231 0.000 2.409 662 V HA 0.425 4.545 4.120 0.000 0.000 0.291 662 V C -0.373 175.507 176.094 -0.358 0.000 1.020 662 V CA -0.643 61.338 62.300 -0.532 0.000 0.848 662 V CB 1.517 32.865 31.823 -0.792 0.000 0.990 662 V HN 0.447 nan 8.190 nan 0.000 0.430 663 I N 4.932 125.311 120.570 -0.319 0.000 2.362 663 I HA 0.385 4.556 4.170 0.000 0.000 0.289 663 I C 0.129 176.081 176.117 -0.274 0.000 0.994 663 I CA -0.063 61.153 61.300 -0.140 0.000 1.158 663 I CB 1.364 39.386 38.000 0.037 0.000 1.315 663 I HN 0.547 nan 8.210 nan 0.000 0.451 664 F N 2.751 122.702 119.950 0.002 0.000 2.746 664 F HA 0.154 4.681 4.527 0.000 0.000 0.297 664 F C 0.999 176.834 175.800 0.058 0.000 1.113 664 F CA -0.140 57.861 58.000 0.002 0.000 1.367 664 F CB 0.420 39.393 39.000 -0.045 0.000 1.111 664 F HN 0.407 nan 8.300 nan 0.000 0.590 665 E N 1.256 121.575 120.200 0.200 0.000 2.191 665 E HA 0.185 4.535 4.350 0.000 0.000 0.263 665 E C 0.649 177.303 176.600 0.090 0.000 0.881 665 E CA -0.562 55.902 56.400 0.106 0.000 0.757 665 E CB 1.086 30.835 29.700 0.081 0.000 1.147 665 E HN 0.223 nan 8.360 nan 0.000 0.414 666 K N 3.645 124.069 120.400 0.040 0.000 2.155 666 K HA -0.103 4.217 4.320 0.000 0.000 0.203 666 K C 0.848 177.566 176.600 0.198 0.000 1.052 666 K CA 1.140 57.493 56.287 0.111 0.000 0.948 666 K CB -0.225 32.327 32.500 0.085 0.000 0.728 666 K HN 0.645 nan 8.250 nan 0.000 0.448 667 H N 1.078 120.241 119.070 0.155 0.000 2.518 667 H HA -0.068 4.488 4.556 0.000 0.000 0.294 667 H C 1.268 176.683 175.328 0.144 0.000 1.083 667 H CA 0.927 57.075 56.048 0.167 0.000 1.264 667 H CB 0.052 29.914 29.762 0.166 0.000 1.370 667 H HN 0.421 nan 8.280 nan 0.000 0.560 668 Q N 0.752 120.675 119.800 0.205 0.000 2.415 668 Q HA 0.077 4.418 4.340 0.000 0.000 0.206 668 Q C -0.510 175.620 176.000 0.216 0.000 0.946 668 Q CA 0.042 55.906 55.803 0.100 0.000 0.951 668 Q CB 0.784 29.544 28.738 0.036 0.000 1.026 668 Q HN 0.172 nan 8.270 nan 0.000 0.510 669 V N 0.238 120.347 119.914 0.326 0.000 2.709 669 V HA 0.301 4.422 4.120 0.000 0.000 0.308 669 V C -1.342 174.893 176.094 0.236 0.000 1.062 669 V CA -1.117 61.312 62.300 0.215 0.000 0.901 669 V CB 1.523 33.381 31.823 0.058 0.000 1.003 669 V HN 0.024 nan 8.190 nan 0.000 0.425 670 Y N 6.689 126.853 120.300 -0.226 0.000 2.331 670 Y HA 0.642 5.193 4.550 0.000 0.000 0.334 670 Y C -2.572 173.303 175.900 -0.042 0.000 0.960 670 Y CA -2.821 55.132 58.100 -0.244 0.000 1.130 670 Y CB 2.749 40.860 38.460 -0.581 0.000 1.164 670 Y HN 0.449 nan 8.280 nan 0.000 0.458 671 P HA 0.128 nan 4.420 nan 0.000 0.275 671 P C -0.208 176.831 177.300 -0.435 0.000 1.276 671 P CA 0.364 63.280 63.100 -0.308 0.000 0.782 671 P CB 1.364 32.712 31.700 -0.587 0.000 0.851 672 E N 2.572 122.725 120.200 -0.077 0.000 2.132 672 E HA 0.016 4.366 4.350 0.000 0.000 0.193 672 E C -0.384 175.961 176.600 -0.426 0.000 0.951 672 E CA 0.631 56.920 56.400 -0.185 0.000 0.843 672 E CB 0.260 29.947 29.700 -0.023 0.000 0.807 672 E HN 0.399 nan 8.360 nan 0.000 0.467 673 Y N -0.635 119.776 120.300 0.186 0.000 2.492 673 Y HA 0.349 4.900 4.550 0.000 0.000 0.346 673 Y C -0.789 175.126 175.900 0.026 0.000 0.997 673 Y CA -1.060 57.107 58.100 0.111 0.000 1.025 673 Y CB 2.016 40.528 38.460 0.087 0.000 1.263 673 Y HN -0.304 nan 8.280 nan 0.000 0.454 674 V N 5.022 124.965 119.914 0.048 0.000 2.350 674 V HA 0.397 4.517 4.120 0.000 0.000 0.276 674 V C -0.164 175.920 176.094 -0.017 0.000 1.028 674 V CA -0.635 61.535 62.300 -0.218 0.000 0.860 674 V CB 0.722 32.357 31.823 -0.312 0.000 0.990 674 V HN 0.553 nan 8.190 nan 0.000 0.453 675 I N 4.936 125.523 120.570 0.029 0.000 2.330 675 I HA 0.389 4.559 4.170 0.000 0.000 0.289 675 I C 0.126 176.335 176.117 0.152 0.000 1.001 675 I CA -0.251 61.087 61.300 0.064 0.000 1.193 675 I CB 1.220 39.257 38.000 0.061 0.000 1.345 675 I HN 0.564 nan 8.210 nan 0.000 0.461 676 Q N 6.660 126.533 119.800 0.121 0.000 2.271 676 Q HA 0.486 4.826 4.340 0.000 0.000 0.258 676 Q C -1.392 174.738 176.000 0.216 0.000 0.936 676 Q CA -0.637 55.260 55.803 0.156 0.000 0.909 676 Q CB 2.238 31.024 28.738 0.081 0.000 1.253 676 Q HN 0.633 nan 8.270 nan 0.000 0.440 677 Y N -1.717 118.631 120.300 0.080 0.000 2.615 677 Y HA 0.732 5.282 4.550 0.000 0.000 0.341 677 Y C -0.871 175.142 175.900 0.189 0.000 1.089 677 Y CA -1.102 57.062 58.100 0.106 0.000 1.049 677 Y CB 1.539 40.039 38.460 0.067 0.000 1.296 677 Y HN 0.264 nan 8.280 nan 0.000 0.470 678 T N 0.965 115.687 114.554 0.280 0.000 2.863 678 T HA 0.234 4.584 4.350 0.000 0.000 0.285 678 T C 0.622 175.446 174.700 0.207 0.000 1.009 678 T CA -0.411 61.793 62.100 0.172 0.000 0.989 678 T CB 1.784 70.751 68.868 0.165 0.000 1.004 678 T HN 0.888 nan 8.240 nan 0.000 0.455 679 T N 2.616 117.134 114.554 -0.059 0.000 2.607 679 T HA -0.085 4.265 4.350 0.000 0.000 0.267 679 T C 1.314 176.169 174.700 0.259 0.000 1.049 679 T CA 1.610 63.581 62.100 -0.216 0.000 1.162 679 T CB -0.146 68.640 68.868 -0.136 0.000 0.863 679 T HN 0.756 nan 8.240 nan 0.000 0.424 680 S N 0.000 115.815 115.700 0.193 0.000 2.498 680 S HA 0.000 4.470 4.470 0.000 0.000 0.327 680 S CA 0.000 58.275 58.200 0.126 0.000 1.107 680 S CB 0.000 63.216 63.200 0.027 0.000 0.593 680 S HN 0.000 nan 8.310 nan 0.000 0.517